NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
654673 | 6vl2 | 30716 | cing | 1-original | 3 | unknown | unknown |
X-PLOR>flags exclude * include bonds angle impr vdw noe cdih end X-PLOR> X-PLOR> {*Friction coefficient for MD heatbath, in 1/ps. *} X-PLOR>vector do (fbeta=10) (all) SELRPN: 269 atoms have been selected out of 269 X-PLOR> {*Uniform heavy masses to speed molecular dynamics.*} X-PLOR>vector do (mass=100) (all) SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR>noe {*Parameters for NOE effective energy term.*} NOE> ceiling=1000 NOE> averaging * cent NOE> potential * soft NOE> scale * 50. NOE> sqoffset * 0.0 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> asymptote * 0.1 {*Initial value--modified later.*} NOE> rswitch * 0.5 NOE>end X-PLOR> X-PLOR>parameter {*Parameters for the repulsive energy term.*} PARRDR> nbonds NBDSET> repel=1. {*Initial value for repel--modified later.*} NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=4.5 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral DIHEDRAL> scale=5. DIHEDRAL>end X-PLOR> X-PLOR>{====>} X-PLOR>evaluate ($end_count=100) {*Loop through a family of 100 structures.*} EVALUATE: symbol $END_COUNT set to 100.0000 (real) X-PLOR> X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.00000 (real) X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 1.000000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.163439445E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00508 0.05748 0.24786 ang. mom. [amu A/ps] : 8451.39492 -15391.36894 -35182.70341 kin. ener. [Kcal/mol] : 2.08195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1597.462 E(kin)=817.933 temperature=1020.081 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1960.270 E(kin)=802.710 temperature=1001.096 | | Etotal =1157.560 grad(E)=63.012 E(BOND)=264.347 E(ANGL)=373.987 | | E(IMPR)=90.644 E(VDW )=11.704 E(CDIH)=139.695 E(NOE )=277.183 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1832.206 E(kin)=821.147 temperature=1024.089 | | Etotal =1011.060 grad(E)=58.753 E(BOND)=188.440 E(ANGL)=375.865 | | E(IMPR)=111.070 E(VDW )=16.174 E(CDIH)=105.958 E(NOE )=213.553 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1794.595 E(kin)=831.041 temperature=1036.429 | | Etotal =963.553 grad(E)=55.459 E(BOND)=215.928 E(ANGL)=343.938 | | E(IMPR)=90.634 E(VDW )=23.482 E(CDIH)=96.517 E(NOE )=193.054 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1746.363 E(kin)=830.453 temperature=1035.695 | | Etotal =915.910 grad(E)=57.999 E(BOND)=201.875 E(ANGL)=322.372 | | E(IMPR)=91.445 E(VDW )=23.772 E(CDIH)=92.240 E(NOE )=184.207 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1732.154 E(kin)=808.628 temperature=1008.476 | | Etotal =923.526 grad(E)=55.323 E(BOND)=198.127 E(ANGL)=350.430 | | E(IMPR)=82.695 E(VDW )=25.993 E(CDIH)=88.651 E(NOE )=177.630 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1684.247 E(kin)=809.379 temperature=1009.413 | | Etotal =874.868 grad(E)=53.806 E(BOND)=186.149 E(ANGL)=338.174 | | E(IMPR)=103.729 E(VDW )=23.952 E(CDIH)=71.217 E(NOE )=151.647 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1690.425 E(kin)=855.374 temperature=1066.775 | | Etotal =835.052 grad(E)=55.660 E(BOND)=210.349 E(ANGL)=314.184 | | E(IMPR)=64.140 E(VDW )=21.959 E(CDIH)=80.361 E(NOE )=144.059 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1710.735 E(kin)=755.115 temperature=941.737 | | Etotal =955.620 grad(E)=59.454 E(BOND)=233.907 E(ANGL)=379.975 | | E(IMPR)=92.605 E(VDW )=19.740 E(CDIH)=78.903 E(NOE )=150.490 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1713.053 E(kin)=778.568 temperature=970.986 | | Etotal =934.485 grad(E)=56.409 E(BOND)=212.776 E(ANGL)=416.930 | | E(IMPR)=68.811 E(VDW )=19.082 E(CDIH)=94.477 E(NOE )=122.410 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1739.363 E(kin)=780.500 temperature=973.396 | | Etotal =958.864 grad(E)=54.989 E(BOND)=193.038 E(ANGL)=384.320 | | E(IMPR)=124.283 E(VDW )=18.026 E(CDIH)=104.703 E(NOE )=134.494 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1761.575 E(kin)=813.568 temperature=1014.637 | | Etotal =948.007 grad(E)=57.190 E(BOND)=216.087 E(ANGL)=399.304 | | E(IMPR)=100.877 E(VDW )=19.479 E(CDIH)=96.409 E(NOE )=115.852 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1679.175 E(kin)=868.754 temperature=1083.462 | | Etotal =810.421 grad(E)=54.477 E(BOND)=193.798 E(ANGL)=350.443 | | E(IMPR)=104.332 E(VDW )=21.071 E(CDIH)=51.022 E(NOE )=89.755 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1541.148 E(kin)=802.791 temperature=1001.197 | | Etotal =738.357 grad(E)=55.530 E(BOND)=167.241 E(ANGL)=366.344 | | E(IMPR)=92.536 E(VDW )=17.439 E(CDIH)=56.686 E(NOE )=38.110 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1564.915 E(kin)=852.252 temperature=1062.881 | | Etotal =712.663 grad(E)=52.815 E(BOND)=169.231 E(ANGL)=321.296 | | E(IMPR)=103.605 E(VDW )=16.718 E(CDIH)=71.288 E(NOE )=30.525 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1565.215 E(kin)=803.377 temperature=1001.928 | | Etotal =761.838 grad(E)=54.273 E(BOND)=198.765 E(ANGL)=344.119 | | E(IMPR)=105.115 E(VDW )=18.390 E(CDIH)=65.687 E(NOE )=29.761 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1533.379 E(kin)=788.514 temperature=983.391 | | Etotal =744.865 grad(E)=53.804 E(BOND)=210.751 E(ANGL)=360.725 | | E(IMPR)=74.356 E(VDW )=18.661 E(CDIH)=64.169 E(NOE )=16.203 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1534.059 E(kin)=787.945 temperature=982.682 | | Etotal =746.114 grad(E)=52.618 E(BOND)=197.881 E(ANGL)=362.646 | | E(IMPR)=77.791 E(VDW )=21.273 E(CDIH)=53.517 E(NOE )=33.006 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1519.214 E(kin)=788.026 temperature=982.783 | | Etotal =731.187 grad(E)=54.450 E(BOND)=192.229 E(ANGL)=360.078 | | E(IMPR)=80.454 E(VDW )=22.286 E(CDIH)=60.544 E(NOE )=15.597 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1488.528 E(kin)=784.780 temperature=978.734 | | Etotal =703.748 grad(E)=54.019 E(BOND)=196.154 E(ANGL)=334.577 | | E(IMPR)=67.577 E(VDW )=19.859 E(CDIH)=52.155 E(NOE )=33.426 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1505.706 E(kin)=760.267 temperature=948.163 | | Etotal =745.439 grad(E)=55.399 E(BOND)=196.917 E(ANGL)=359.686 | | E(IMPR)=93.873 E(VDW )=21.389 E(CDIH)=42.127 E(NOE )=31.447 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1474.990 E(kin)=813.163 temperature=1014.132 | | Etotal =661.827 grad(E)=52.174 E(BOND)=159.307 E(ANGL)=323.473 | | E(IMPR)=73.318 E(VDW )=23.494 E(CDIH)=49.737 E(NOE )=32.498 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1561.281 E(kin)=751.788 temperature=937.588 | | Etotal =809.494 grad(E)=55.232 E(BOND)=199.620 E(ANGL)=353.319 | | E(IMPR)=120.428 E(VDW )=25.064 E(CDIH)=91.165 E(NOE )=19.898 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1591.965 E(kin)=803.172 temperature=1001.671 | | Etotal =788.793 grad(E)=56.362 E(BOND)=182.111 E(ANGL)=405.268 | | E(IMPR)=73.789 E(VDW )=27.379 E(CDIH)=74.608 E(NOE )=25.637 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1558.710 E(kin)=831.283 temperature=1036.731 | | Etotal =727.427 grad(E)=56.329 E(BOND)=211.974 E(ANGL)=300.715 | | E(IMPR)=87.917 E(VDW )=28.852 E(CDIH)=70.912 E(NOE )=27.056 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1597.730 E(kin)=769.185 temperature=959.285 | | Etotal =828.545 grad(E)=57.316 E(BOND)=194.084 E(ANGL)=380.443 | | E(IMPR)=89.266 E(VDW )=34.837 E(CDIH)=92.497 E(NOE )=37.417 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1623.156 E(kin)=770.975 temperature=961.518 | | Etotal =852.181 grad(E)=58.731 E(BOND)=227.744 E(ANGL)=374.369 | | E(IMPR)=86.040 E(VDW )=41.415 E(CDIH)=84.885 E(NOE )=37.728 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1648.666 E(kin)=797.969 temperature=995.182 | | Etotal =850.697 grad(E)=60.188 E(BOND)=223.183 E(ANGL)=369.443 | | E(IMPR)=107.648 E(VDW )=44.159 E(CDIH)=73.836 E(NOE )=32.428 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1613.582 E(kin)=830.556 temperature=1035.824 | | Etotal =783.026 grad(E)=54.809 E(BOND)=174.196 E(ANGL)=360.909 | | E(IMPR)=101.854 E(VDW )=44.373 E(CDIH)=75.394 E(NOE )=26.300 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1650.415 E(kin)=794.707 temperature=991.115 | | Etotal =855.708 grad(E)=59.877 E(BOND)=229.529 E(ANGL)=380.560 | | E(IMPR)=97.286 E(VDW )=44.007 E(CDIH)=84.955 E(NOE )=19.371 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1618.557 E(kin)=777.321 temperature=969.432 | | Etotal =841.235 grad(E)=59.207 E(BOND)=213.352 E(ANGL)=375.319 | | E(IMPR)=125.969 E(VDW )=38.922 E(CDIH)=64.967 E(NOE )=22.706 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1615.862 E(kin)=815.717 temperature=1017.318 | | Etotal =800.145 grad(E)=55.801 E(BOND)=212.420 E(ANGL)=349.674 | | E(IMPR)=113.477 E(VDW )=32.958 E(CDIH)=80.004 E(NOE )=11.613 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1612.553 E(kin)=770.660 temperature=961.125 | | Etotal =841.892 grad(E)=58.818 E(BOND)=214.003 E(ANGL)=361.037 | | E(IMPR)=113.608 E(VDW )=29.038 E(CDIH)=107.681 E(NOE )=16.525 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1618.687 E(kin)=822.978 temperature=1026.373 | | Etotal =795.709 grad(E)=56.557 E(BOND)=196.359 E(ANGL)=365.295 | | E(IMPR)=96.557 E(VDW )=25.949 E(CDIH)=90.658 E(NOE )=20.891 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1545.103 E(kin)=806.628 temperature=1005.982 | | Etotal =738.475 grad(E)=55.415 E(BOND)=191.275 E(ANGL)=335.186 | | E(IMPR)=97.117 E(VDW )=21.152 E(CDIH)=72.779 E(NOE )=20.966 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1541.889 E(kin)=825.325 temperature=1029.299 | | Etotal =716.564 grad(E)=56.237 E(BOND)=218.848 E(ANGL)=311.673 | | E(IMPR)=81.401 E(VDW )=15.705 E(CDIH)=73.448 E(NOE )=15.489 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1558.099 E(kin)=784.130 temperature=977.924 | | Etotal =773.969 grad(E)=58.711 E(BOND)=218.508 E(ANGL)=365.337 | | E(IMPR)=83.005 E(VDW )=15.298 E(CDIH)=69.333 E(NOE )=22.488 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1610.023 E(kin)=755.987 temperature=942.825 | | Etotal =854.036 grad(E)=59.996 E(BOND)=227.326 E(ANGL)=413.201 | | E(IMPR)=92.169 E(VDW )=17.103 E(CDIH)=86.105 E(NOE )=18.133 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1597.276 E(kin)=831.157 temperature=1036.573 | | Etotal =766.119 grad(E)=57.595 E(BOND)=206.889 E(ANGL)=352.920 | | E(IMPR)=103.554 E(VDW )=19.804 E(CDIH)=64.979 E(NOE )=17.973 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1573.033 E(kin)=770.050 temperature=960.364 | | Etotal =802.983 grad(E)=59.892 E(BOND)=239.770 E(ANGL)=331.511 | | E(IMPR)=136.132 E(VDW )=22.938 E(CDIH)=50.410 E(NOE )=22.221 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1547.128 E(kin)=783.006 temperature=976.521 | | Etotal =764.122 grad(E)=57.546 E(BOND)=218.290 E(ANGL)=356.419 | | E(IMPR)=94.111 E(VDW )=23.536 E(CDIH)=44.483 E(NOE )=27.284 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1572.604 E(kin)=787.023 temperature=981.531 | | Etotal =785.581 grad(E)=59.090 E(BOND)=207.963 E(ANGL)=398.122 | | E(IMPR)=81.095 E(VDW )=22.275 E(CDIH)=45.553 E(NOE )=30.573 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1556.188 E(kin)=774.047 temperature=965.348 | | Etotal =782.141 grad(E)=57.562 E(BOND)=198.966 E(ANGL)=414.699 | | E(IMPR)=71.066 E(VDW )=23.868 E(CDIH)=43.162 E(NOE )=30.380 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1602.516 E(kin)=824.525 temperature=1028.303 | | Etotal =777.990 grad(E)=60.058 E(BOND)=246.889 E(ANGL)=369.271 | | E(IMPR)=78.915 E(VDW )=25.501 E(CDIH)=35.338 E(NOE )=22.076 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1614.389 E(kin)=795.362 temperature=991.932 | | Etotal =819.027 grad(E)=58.996 E(BOND)=263.960 E(ANGL)=364.649 | | E(IMPR)=90.435 E(VDW )=27.260 E(CDIH)=48.299 E(NOE )=24.424 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1595.343 E(kin)=790.468 temperature=985.828 | | Etotal =804.875 grad(E)=60.783 E(BOND)=245.379 E(ANGL)=370.027 | | E(IMPR)=94.895 E(VDW )=27.309 E(CDIH)=44.483 E(NOE )=22.781 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1593.823 E(kin)=813.043 temperature=1013.982 | | Etotal =780.780 grad(E)=58.534 E(BOND)=216.749 E(ANGL)=384.310 | | E(IMPR)=81.163 E(VDW )=25.965 E(CDIH)=47.096 E(NOE )=25.498 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1586.804 E(kin)=808.514 temperature=1008.334 | | Etotal =778.290 grad(E)=58.020 E(BOND)=215.481 E(ANGL)=361.847 | | E(IMPR)=83.792 E(VDW )=24.072 E(CDIH)=59.554 E(NOE )=33.544 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1589.168 E(kin)=771.947 temperature=962.729 | | Etotal =817.221 grad(E)=62.913 E(BOND)=215.121 E(ANGL)=411.755 | | E(IMPR)=77.277 E(VDW )=22.566 E(CDIH)=64.084 E(NOE )=26.418 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1603.100 E(kin)=870.970 temperature=1086.225 | | Etotal =732.130 grad(E)=55.469 E(BOND)=200.117 E(ANGL)=328.569 | | E(IMPR)=73.269 E(VDW )=24.457 E(CDIH)=66.183 E(NOE )=39.535 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1624.609 E(kin)=790.480 temperature=985.843 | | Etotal =834.129 grad(E)=59.797 E(BOND)=245.591 E(ANGL)=390.850 | | E(IMPR)=96.148 E(VDW )=25.533 E(CDIH)=63.389 E(NOE )=12.618 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1639.822 E(kin)=807.797 temperature=1007.439 | | Etotal =832.025 grad(E)=59.733 E(BOND)=223.499 E(ANGL)=431.710 | | E(IMPR)=58.750 E(VDW )=25.120 E(CDIH)=65.888 E(NOE )=27.058 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1600.407 E(kin)=791.933 temperature=987.655 | | Etotal =808.474 grad(E)=61.239 E(BOND)=214.730 E(ANGL)=364.830 | | E(IMPR)=84.307 E(VDW )=25.424 E(CDIH)=75.541 E(NOE )=43.643 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1651.430 E(kin)=790.503 temperature=985.871 | | Etotal =860.927 grad(E)=63.785 E(BOND)=289.498 E(ANGL)=371.206 | | E(IMPR)=80.676 E(VDW )=25.855 E(CDIH)=58.732 E(NOE )=34.960 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1637.145 E(kin)=838.483 temperature=1045.710 | | Etotal =798.662 grad(E)=60.372 E(BOND)=244.420 E(ANGL)=365.938 | | E(IMPR)=76.420 E(VDW )=24.832 E(CDIH)=58.797 E(NOE )=28.257 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1628.042 E(kin)=792.339 temperature=988.161 | | Etotal =835.703 grad(E)=61.920 E(BOND)=234.618 E(ANGL)=391.354 | | E(IMPR)=81.492 E(VDW )=25.948 E(CDIH)=74.562 E(NOE )=27.728 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1622.963 E(kin)=777.377 temperature=969.502 | | Etotal =845.586 grad(E)=64.156 E(BOND)=268.179 E(ANGL)=378.947 | | E(IMPR)=85.738 E(VDW )=30.455 E(CDIH)=65.644 E(NOE )=16.623 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1634.232 E(kin)=820.065 temperature=1022.739 | | Etotal =814.168 grad(E)=62.341 E(BOND)=275.723 E(ANGL)=344.350 | | E(IMPR)=81.000 E(VDW )=33.110 E(CDIH)=56.444 E(NOE )=23.540 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1607.283 E(kin)=797.261 temperature=994.300 | | Etotal =810.022 grad(E)=61.173 E(BOND)=234.240 E(ANGL)=371.849 | | E(IMPR)=97.705 E(VDW )=32.603 E(CDIH)=55.324 E(NOE )=18.300 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1634.828 E(kin)=797.863 temperature=995.051 | | Etotal =836.964 grad(E)=64.516 E(BOND)=273.455 E(ANGL)=346.048 | | E(IMPR)=89.483 E(VDW )=33.365 E(CDIH)=71.645 E(NOE )=22.969 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1606.864 E(kin)=803.877 temperature=1002.551 | | Etotal =802.988 grad(E)=62.194 E(BOND)=233.420 E(ANGL)=347.367 | | E(IMPR)=99.811 E(VDW )=34.542 E(CDIH)=70.864 E(NOE )=16.983 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1603.518 E(kin)=773.828 temperature=965.075 | | Etotal =829.690 grad(E)=62.253 E(BOND)=260.749 E(ANGL)=339.057 | | E(IMPR)=99.201 E(VDW )=34.312 E(CDIH)=66.166 E(NOE )=30.206 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1596.253 E(kin)=792.259 temperature=988.062 | | Etotal =803.994 grad(E)=60.207 E(BOND)=223.998 E(ANGL)=385.161 | | E(IMPR)=79.003 E(VDW )=30.099 E(CDIH)=72.594 E(NOE )=13.138 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1612.220 E(kin)=825.809 temperature=1029.903 | | Etotal =786.411 grad(E)=60.080 E(BOND)=237.190 E(ANGL)=363.176 | | E(IMPR)=77.881 E(VDW )=25.194 E(CDIH)=68.218 E(NOE )=14.751 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1586.665 E(kin)=874.602 temperature=1090.755 | | Etotal =712.063 grad(E)=59.320 E(BOND)=221.259 E(ANGL)=310.990 | | E(IMPR)=86.999 E(VDW )=24.522 E(CDIH)=55.708 E(NOE )=12.585 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1590.554 E(kin)=817.922 temperature=1020.067 | | Etotal =772.632 grad(E)=63.628 E(BOND)=241.053 E(ANGL)=349.675 | | E(IMPR)=74.559 E(VDW )=25.210 E(CDIH)=57.212 E(NOE )=24.924 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1603.298 E(kin)=744.161 temperature=928.076 | | Etotal =859.137 grad(E)=64.728 E(BOND)=268.771 E(ANGL)=390.922 | | E(IMPR)=86.565 E(VDW )=26.596 E(CDIH)=72.620 E(NOE )=13.663 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1579.457 E(kin)=777.389 temperature=969.516 | | Etotal =802.068 grad(E)=64.081 E(BOND)=254.476 E(ANGL)=346.427 | | E(IMPR)=95.813 E(VDW )=24.989 E(CDIH)=63.340 E(NOE )=17.022 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1564.636 E(kin)=844.465 temperature=1053.170 | | Etotal =720.171 grad(E)=59.462 E(BOND)=232.793 E(ANGL)=312.776 | | E(IMPR)=82.530 E(VDW )=21.611 E(CDIH)=54.248 E(NOE )=16.213 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1574.171 E(kin)=789.939 temperature=985.168 | | Etotal =784.233 grad(E)=59.971 E(BOND)=246.723 E(ANGL)=355.019 | | E(IMPR)=82.722 E(VDW )=19.006 E(CDIH)=51.476 E(NOE )=29.286 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1576.164 E(kin)=809.780 temperature=1009.912 | | Etotal =766.385 grad(E)=60.114 E(BOND)=249.761 E(ANGL)=351.555 | | E(IMPR)=83.363 E(VDW )=17.824 E(CDIH)=43.930 E(NOE )=19.952 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1575.387 E(kin)=802.255 temperature=1000.528 | | Etotal =773.132 grad(E)=60.272 E(BOND)=210.062 E(ANGL)=383.016 | | E(IMPR)=91.881 E(VDW )=16.192 E(CDIH)=52.099 E(NOE )=19.881 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1591.633 E(kin)=821.384 temperature=1024.385 | | Etotal =770.249 grad(E)=61.346 E(BOND)=224.068 E(ANGL)=360.881 | | E(IMPR)=88.172 E(VDW )=17.280 E(CDIH)=53.002 E(NOE )=26.846 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1536.093 E(kin)=818.027 temperature=1020.198 | | Etotal =718.067 grad(E)=59.585 E(BOND)=230.792 E(ANGL)=318.573 | | E(IMPR)=94.664 E(VDW )=19.271 E(CDIH)=39.340 E(NOE )=15.427 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1543.718 E(kin)=834.872 temperature=1041.206 | | Etotal =708.846 grad(E)=59.770 E(BOND)=224.186 E(ANGL)=335.269 | | E(IMPR)=64.338 E(VDW )=19.339 E(CDIH)=35.947 E(NOE )=29.767 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1557.986 E(kin)=818.712 temperature=1021.052 | | Etotal =739.275 grad(E)=60.814 E(BOND)=230.687 E(ANGL)=347.680 | | E(IMPR)=86.236 E(VDW )=18.010 E(CDIH)=37.094 E(NOE )=19.568 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1556.022 E(kin)=826.882 temperature=1031.241 | | Etotal =729.140 grad(E)=60.568 E(BOND)=242.207 E(ANGL)=323.198 | | E(IMPR)=68.819 E(VDW )=19.083 E(CDIH)=56.745 E(NOE )=19.088 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1560.439 E(kin)=778.446 temperature=970.834 | | Etotal =781.993 grad(E)=59.730 E(BOND)=256.239 E(ANGL)=339.121 | | E(IMPR)=84.450 E(VDW )=21.459 E(CDIH)=63.147 E(NOE )=17.577 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1607.604 E(kin)=810.451 temperature=1010.749 | | Etotal =797.153 grad(E)=61.787 E(BOND)=237.471 E(ANGL)=367.229 | | E(IMPR)=86.531 E(VDW )=22.402 E(CDIH)=69.680 E(NOE )=13.840 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1601.919 E(kin)=796.360 temperature=993.176 | | Etotal =805.559 grad(E)=61.980 E(BOND)=244.745 E(ANGL)=351.100 | | E(IMPR)=90.804 E(VDW )=22.547 E(CDIH)=61.538 E(NOE )=34.824 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1587.881 E(kin)=748.780 temperature=933.837 | | Etotal =839.101 grad(E)=64.739 E(BOND)=272.575 E(ANGL)=375.436 | | E(IMPR)=78.004 E(VDW )=27.708 E(CDIH)=68.219 E(NOE )=17.160 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1596.124 E(kin)=819.986 temperature=1022.641 | | Etotal =776.138 grad(E)=59.817 E(BOND)=209.210 E(ANGL)=361.277 | | E(IMPR)=88.684 E(VDW )=29.896 E(CDIH)=61.309 E(NOE )=25.762 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1625.866 E(kin)=801.301 temperature=999.339 | | Etotal =824.564 grad(E)=62.742 E(BOND)=244.278 E(ANGL)=375.767 | | E(IMPR)=94.551 E(VDW )=31.607 E(CDIH)=53.762 E(NOE )=24.600 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1617.016 E(kin)=811.799 temperature=1012.431 | | Etotal =805.217 grad(E)=63.354 E(BOND)=276.346 E(ANGL)=347.977 | | E(IMPR)=82.719 E(VDW )=30.685 E(CDIH)=45.854 E(NOE )=21.637 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1580.004 E(kin)=766.865 temperature=956.391 | | Etotal =813.139 grad(E)=62.289 E(BOND)=253.635 E(ANGL)=366.888 | | E(IMPR)=106.126 E(VDW )=31.745 E(CDIH)=43.256 E(NOE )=11.490 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1604.962 E(kin)=790.729 temperature=986.154 | | Etotal =814.233 grad(E)=63.505 E(BOND)=277.941 E(ANGL)=362.437 | | E(IMPR)=89.686 E(VDW )=28.017 E(CDIH)=43.852 E(NOE )=12.300 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1594.909 E(kin)=807.619 temperature=1007.218 | | Etotal =787.290 grad(E)=63.767 E(BOND)=243.434 E(ANGL)=356.964 | | E(IMPR)=87.297 E(VDW )=26.801 E(CDIH)=55.944 E(NOE )=16.850 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1618.691 E(kin)=804.530 temperature=1003.366 | | Etotal =814.161 grad(E)=62.240 E(BOND)=256.498 E(ANGL)=368.395 | | E(IMPR)=91.212 E(VDW )=25.353 E(CDIH)=44.199 E(NOE )=28.504 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1607.488 E(kin)=828.706 temperature=1033.517 | | Etotal =778.782 grad(E)=60.022 E(BOND)=231.064 E(ANGL)=377.933 | | E(IMPR)=79.845 E(VDW )=23.223 E(CDIH)=49.865 E(NOE )=16.853 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1585.504 E(kin)=804.283 temperature=1003.058 | | Etotal =781.221 grad(E)=62.764 E(BOND)=259.700 E(ANGL)=347.041 | | E(IMPR)=93.779 E(VDW )=20.352 E(CDIH)=44.142 E(NOE )=16.207 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1598.097 E(kin)=787.184 temperature=981.732 | | Etotal =810.914 grad(E)=63.227 E(BOND)=265.737 E(ANGL)=372.820 | | E(IMPR)=83.013 E(VDW )=19.874 E(CDIH)=38.094 E(NOE )=31.377 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1595.625 E(kin)=794.338 temperature=990.654 | | Etotal =801.287 grad(E)=64.739 E(BOND)=244.128 E(ANGL)=371.468 | | E(IMPR)=97.168 E(VDW )=17.591 E(CDIH)=38.224 E(NOE )=32.708 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1597.151 E(kin)=776.709 temperature=968.669 | | Etotal =820.442 grad(E)=65.387 E(BOND)=285.527 E(ANGL)=355.924 | | E(IMPR)=85.877 E(VDW )=18.066 E(CDIH)=38.929 E(NOE )=36.119 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1587.857 E(kin)=785.138 temperature=979.181 | | Etotal =802.719 grad(E)=64.735 E(BOND)=265.045 E(ANGL)=370.418 | | E(IMPR)=77.491 E(VDW )=20.781 E(CDIH)=54.244 E(NOE )=14.739 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1593.301 E(kin)=826.669 temperature=1030.976 | | Etotal =766.632 grad(E)=60.385 E(BOND)=235.027 E(ANGL)=359.302 | | E(IMPR)=73.716 E(VDW )=21.613 E(CDIH)=56.762 E(NOE )=20.212 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1606.640 E(kin)=773.317 temperature=964.438 | | Etotal =833.323 grad(E)=62.381 E(BOND)=220.669 E(ANGL)=415.140 | | E(IMPR)=111.826 E(VDW )=22.419 E(CDIH)=46.795 E(NOE )=16.473 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1622.793 E(kin)=814.074 temperature=1015.268 | | Etotal =808.719 grad(E)=62.734 E(BOND)=235.257 E(ANGL)=398.975 | | E(IMPR)=76.992 E(VDW )=22.016 E(CDIH)=50.138 E(NOE )=25.341 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1633.433 E(kin)=828.297 temperature=1033.006 | | Etotal =805.136 grad(E)=62.631 E(BOND)=249.960 E(ANGL)=357.251 | | E(IMPR)=91.876 E(VDW )=24.630 E(CDIH)=48.954 E(NOE )=32.465 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1625.478 E(kin)=773.163 temperature=964.246 | | Etotal =852.316 grad(E)=67.148 E(BOND)=278.682 E(ANGL)=383.714 | | E(IMPR)=69.870 E(VDW )=28.094 E(CDIH)=63.289 E(NOE )=28.666 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1616.625 E(kin)=750.981 temperature=936.583 | | Etotal =865.644 grad(E)=66.428 E(BOND)=250.363 E(ANGL)=410.140 | | E(IMPR)=92.260 E(VDW )=31.110 E(CDIH)=55.531 E(NOE )=26.240 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1629.407 E(kin)=811.883 temperature=1012.535 | | Etotal =817.524 grad(E)=62.025 E(BOND)=236.816 E(ANGL)=374.162 | | E(IMPR)=92.896 E(VDW )=29.748 E(CDIH)=67.599 E(NOE )=16.303 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1587.150 E(kin)=762.094 temperature=950.442 | | Etotal =825.056 grad(E)=62.934 E(BOND)=287.128 E(ANGL)=350.009 | | E(IMPR)=91.417 E(VDW )=27.124 E(CDIH)=54.597 E(NOE )=14.780 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1614.367 E(kin)=858.772 temperature=1071.013 | | Etotal =755.595 grad(E)=59.149 E(BOND)=229.844 E(ANGL)=352.503 | | E(IMPR)=77.803 E(VDW )=23.138 E(CDIH)=57.936 E(NOE )=14.372 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1600.186 E(kin)=837.461 temperature=1044.435 | | Etotal =762.725 grad(E)=63.058 E(BOND)=223.013 E(ANGL)=370.935 | | E(IMPR)=85.818 E(VDW )=19.178 E(CDIH)=50.573 E(NOE )=13.210 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1580.139 E(kin)=838.184 temperature=1045.337 | | Etotal =741.955 grad(E)=62.250 E(BOND)=224.914 E(ANGL)=366.622 | | E(IMPR)=68.816 E(VDW )=19.354 E(CDIH)=47.538 E(NOE )=14.710 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1582.929 E(kin)=833.514 temperature=1039.512 | | Etotal =749.415 grad(E)=61.089 E(BOND)=255.590 E(ANGL)=340.907 | | E(IMPR)=68.802 E(VDW )=20.580 E(CDIH)=46.117 E(NOE )=17.418 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1576.383 E(kin)=786.080 temperature=980.356 | | Etotal =790.303 grad(E)=62.727 E(BOND)=256.406 E(ANGL)=367.258 | | E(IMPR)=83.926 E(VDW )=22.402 E(CDIH)=45.941 E(NOE )=14.370 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1583.060 E(kin)=856.410 temperature=1068.067 | | Etotal =726.651 grad(E)=61.861 E(BOND)=227.043 E(ANGL)=329.041 | | E(IMPR)=79.282 E(VDW )=21.263 E(CDIH)=37.585 E(NOE )=32.437 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1569.886 E(kin)=757.564 temperature=944.792 | | Etotal =812.322 grad(E)=65.436 E(BOND)=261.461 E(ANGL)=374.657 | | E(IMPR)=102.246 E(VDW )=17.580 E(CDIH)=35.776 E(NOE )=20.601 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1550.227 E(kin)=813.691 temperature=1014.791 | | Etotal =736.535 grad(E)=62.105 E(BOND)=245.464 E(ANGL)=333.383 | | E(IMPR)=76.612 E(VDW )=17.387 E(CDIH)=41.788 E(NOE )=21.901 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1587.224 E(kin)=804.150 temperature=1002.891 | | Etotal =783.074 grad(E)=62.786 E(BOND)=263.810 E(ANGL)=352.816 | | E(IMPR)=90.503 E(VDW )=20.325 E(CDIH)=44.076 E(NOE )=11.544 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1563.745 E(kin)=769.803 temperature=960.056 | | Etotal =793.942 grad(E)=63.113 E(BOND)=257.298 E(ANGL)=366.946 | | E(IMPR)=89.925 E(VDW )=20.356 E(CDIH)=37.787 E(NOE )=21.630 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1575.836 E(kin)=830.280 temperature=1035.480 | | Etotal =745.556 grad(E)=60.173 E(BOND)=240.779 E(ANGL)=335.942 | | E(IMPR)=84.648 E(VDW )=19.843 E(CDIH)=40.576 E(NOE )=23.768 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1555.085 E(kin)=826.686 temperature=1030.997 | | Etotal =728.399 grad(E)=62.386 E(BOND)=228.760 E(ANGL)=332.072 | | E(IMPR)=89.744 E(VDW )=20.768 E(CDIH)=31.509 E(NOE )=25.547 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1558.287 E(kin)=793.954 temperature=990.175 | | Etotal =764.333 grad(E)=60.664 E(BOND)=223.073 E(ANGL)=384.595 | | E(IMPR)=96.363 E(VDW )=19.564 E(CDIH)=22.656 E(NOE )=18.081 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1550.036 E(kin)=768.306 temperature=958.189 | | Etotal =781.730 grad(E)=63.300 E(BOND)=252.792 E(ANGL)=367.809 | | E(IMPR)=79.720 E(VDW )=20.122 E(CDIH)=34.506 E(NOE )=26.781 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1548.378 E(kin)=828.139 temperature=1032.810 | | Etotal =720.239 grad(E)=60.188 E(BOND)=208.866 E(ANGL)=366.180 | | E(IMPR)=69.593 E(VDW )=20.457 E(CDIH)=36.657 E(NOE )=18.486 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1561.493 E(kin)=794.668 temperature=991.066 | | Etotal =766.826 grad(E)=60.723 E(BOND)=211.737 E(ANGL)=365.435 | | E(IMPR)=103.359 E(VDW )=22.676 E(CDIH)=37.889 E(NOE )=25.730 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1554.338 E(kin)=778.521 temperature=970.928 | | Etotal =775.817 grad(E)=63.844 E(BOND)=250.123 E(ANGL)=373.969 | | E(IMPR)=72.408 E(VDW )=22.332 E(CDIH)=38.206 E(NOE )=18.779 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1587.794 E(kin)=818.303 temperature=1020.542 | | Etotal =769.491 grad(E)=65.193 E(BOND)=267.241 E(ANGL)=352.246 | | E(IMPR)=67.528 E(VDW )=22.584 E(CDIH)=42.390 E(NOE )=17.503 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1564.626 E(kin)=799.811 temperature=997.480 | | Etotal =764.815 grad(E)=63.503 E(BOND)=251.812 E(ANGL)=355.988 | | E(IMPR)=75.380 E(VDW )=21.259 E(CDIH)=34.391 E(NOE )=25.984 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1570.891 E(kin)=808.456 temperature=1008.262 | | Etotal =762.434 grad(E)=63.894 E(BOND)=260.114 E(ANGL)=350.953 | | E(IMPR)=80.700 E(VDW )=20.105 E(CDIH)=34.719 E(NOE )=15.844 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1572.935 E(kin)=813.548 temperature=1014.612 | | Etotal =759.388 grad(E)=61.978 E(BOND)=249.800 E(ANGL)=339.889 | | E(IMPR)=91.160 E(VDW )=18.203 E(CDIH)=38.529 E(NOE )=21.806 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1576.234 E(kin)=805.668 temperature=1004.784 | | Etotal =770.566 grad(E)=63.965 E(BOND)=231.464 E(ANGL)=382.890 | | E(IMPR)=80.348 E(VDW )=17.681 E(CDIH)=44.082 E(NOE )=14.102 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1597.734 E(kin)=815.807 temperature=1017.430 | | Etotal =781.927 grad(E)=60.705 E(BOND)=242.695 E(ANGL)=359.428 | | E(IMPR)=103.737 E(VDW )=17.495 E(CDIH)=36.156 E(NOE )=22.415 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1575.488 E(kin)=790.708 temperature=986.127 | | Etotal =784.780 grad(E)=64.366 E(BOND)=249.653 E(ANGL)=375.220 | | E(IMPR)=88.720 E(VDW )=14.442 E(CDIH)=38.451 E(NOE )=18.294 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1581.309 E(kin)=812.288 temperature=1013.041 | | Etotal =769.020 grad(E)=63.823 E(BOND)=263.476 E(ANGL)=354.497 | | E(IMPR)=79.001 E(VDW )=13.528 E(CDIH)=36.411 E(NOE )=22.107 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1590.530 E(kin)=796.183 temperature=992.955 | | Etotal =794.347 grad(E)=65.515 E(BOND)=243.660 E(ANGL)=388.144 | | E(IMPR)=93.872 E(VDW )=14.810 E(CDIH)=40.706 E(NOE )=13.154 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1591.020 E(kin)=783.630 temperature=977.300 | | Etotal =807.390 grad(E)=65.794 E(BOND)=296.864 E(ANGL)=353.916 | | E(IMPR)=84.620 E(VDW )=13.553 E(CDIH)=46.872 E(NOE )=11.566 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1593.462 E(kin)=798.524 temperature=995.875 | | Etotal =794.938 grad(E)=65.711 E(BOND)=260.557 E(ANGL)=391.635 | | E(IMPR)=73.104 E(VDW )=11.278 E(CDIH)=49.406 E(NOE )=8.957 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1571.506 E(kin)=819.552 temperature=1022.100 | | Etotal =751.954 grad(E)=64.726 E(BOND)=258.628 E(ANGL)=344.871 | | E(IMPR)=65.229 E(VDW )=13.647 E(CDIH)=54.559 E(NOE )=15.020 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1576.089 E(kin)=816.592 temperature=1018.409 | | Etotal =759.496 grad(E)=63.717 E(BOND)=222.640 E(ANGL)=373.269 | | E(IMPR)=81.508 E(VDW )=13.695 E(CDIH)=56.185 E(NOE )=12.200 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1585.270 E(kin)=794.065 temperature=990.314 | | Etotal =791.205 grad(E)=63.753 E(BOND)=267.692 E(ANGL)=364.287 | | E(IMPR)=83.666 E(VDW )=13.355 E(CDIH)=49.584 E(NOE )=12.621 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1583.535 E(kin)=842.938 temperature=1051.266 | | Etotal =740.596 grad(E)=60.788 E(BOND)=268.952 E(ANGL)=325.225 | | E(IMPR)=69.844 E(VDW )=15.295 E(CDIH)=40.620 E(NOE )=20.661 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1581.895 E(kin)=784.365 temperature=978.216 | | Etotal =797.530 grad(E)=64.528 E(BOND)=270.861 E(ANGL)=357.914 | | E(IMPR)=100.237 E(VDW )=15.226 E(CDIH)=31.282 E(NOE )=22.010 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1561.902 E(kin)=782.276 temperature=975.612 | | Etotal =779.625 grad(E)=67.615 E(BOND)=259.558 E(ANGL)=371.668 | | E(IMPR)=85.952 E(VDW )=15.735 E(CDIH)=27.473 E(NOE )=19.240 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1561.567 E(kin)=750.469 temperature=935.944 | | Etotal =811.098 grad(E)=66.684 E(BOND)=292.157 E(ANGL)=387.593 | | E(IMPR)=66.122 E(VDW )=15.994 E(CDIH)=36.439 E(NOE )=12.793 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1567.683 E(kin)=803.663 temperature=1002.285 | | Etotal =764.020 grad(E)=63.777 E(BOND)=254.297 E(ANGL)=362.637 | | E(IMPR)=79.346 E(VDW )=16.282 E(CDIH)=38.890 E(NOE )=12.567 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1585.016 E(kin)=812.477 temperature=1013.277 | | Etotal =772.539 grad(E)=60.958 E(BOND)=216.269 E(ANGL)=400.040 | | E(IMPR)=86.338 E(VDW )=17.321 E(CDIH)=36.893 E(NOE )=15.679 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1595.537 E(kin)=820.776 temperature=1023.627 | | Etotal =774.761 grad(E)=67.449 E(BOND)=284.198 E(ANGL)=352.167 | | E(IMPR)=75.270 E(VDW )=19.739 E(CDIH)=27.730 E(NOE )=15.656 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1589.077 E(kin)=844.547 temperature=1053.272 | | Etotal =744.530 grad(E)=66.404 E(BOND)=269.533 E(ANGL)=338.148 | | E(IMPR)=73.932 E(VDW )=21.434 E(CDIH)=29.517 E(NOE )=11.966 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1598.083 E(kin)=798.525 temperature=995.876 | | Etotal =799.558 grad(E)=65.436 E(BOND)=272.318 E(ANGL)=387.537 | | E(IMPR)=83.093 E(VDW )=22.422 E(CDIH)=28.186 E(NOE )=6.002 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1596.095 E(kin)=808.398 temperature=1008.189 | | Etotal =787.697 grad(E)=63.913 E(BOND)=251.997 E(ANGL)=401.220 | | E(IMPR)=71.327 E(VDW )=20.349 E(CDIH)=29.958 E(NOE )=12.846 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1583.460 E(kin)=777.528 temperature=969.690 | | Etotal =805.932 grad(E)=64.884 E(BOND)=278.702 E(ANGL)=379.445 | | E(IMPR)=83.509 E(VDW )=19.341 E(CDIH)=35.992 E(NOE )=8.943 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1578.598 E(kin)=807.603 temperature=1007.198 | | Etotal =770.995 grad(E)=63.660 E(BOND)=273.857 E(ANGL)=332.414 | | E(IMPR)=77.590 E(VDW )=17.162 E(CDIH)=47.261 E(NOE )=22.711 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1598.767 E(kin)=807.117 temperature=1006.592 | | Etotal =791.649 grad(E)=66.009 E(BOND)=266.547 E(ANGL)=354.956 | | E(IMPR)=87.797 E(VDW )=17.048 E(CDIH)=41.895 E(NOE )=23.406 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1598.762 E(kin)=792.347 temperature=988.171 | | Etotal =806.415 grad(E)=67.211 E(BOND)=276.621 E(ANGL)=359.643 | | E(IMPR)=98.502 E(VDW )=16.784 E(CDIH)=35.272 E(NOE )=19.594 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1585.993 E(kin)=817.085 temperature=1019.023 | | Etotal =768.909 grad(E)=66.350 E(BOND)=263.843 E(ANGL)=336.753 | | E(IMPR)=108.297 E(VDW )=16.304 E(CDIH)=36.216 E(NOE )=7.495 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1573.626 E(kin)=778.737 temperature=971.198 | | Etotal =794.889 grad(E)=69.405 E(BOND)=279.358 E(ANGL)=373.956 | | E(IMPR)=86.345 E(VDW )=14.761 E(CDIH)=27.141 E(NOE )=13.328 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1585.274 E(kin)=836.606 temperature=1043.369 | | Etotal =748.668 grad(E)=64.585 E(BOND)=238.372 E(ANGL)=372.863 | | E(IMPR)=77.194 E(VDW )=16.340 E(CDIH)=24.707 E(NOE )=19.190 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1576.874 E(kin)=809.097 temperature=1009.061 | | Etotal =767.777 grad(E)=63.900 E(BOND)=252.660 E(ANGL)=351.258 | | E(IMPR)=87.868 E(VDW )=18.451 E(CDIH)=42.316 E(NOE )=15.223 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1600.173 E(kin)=791.300 temperature=986.866 | | Etotal =808.873 grad(E)=65.370 E(BOND)=273.179 E(ANGL)=394.628 | | E(IMPR)=68.850 E(VDW )=18.122 E(CDIH)=41.488 E(NOE )=12.606 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1600.704 E(kin)=791.292 temperature=986.856 | | Etotal =809.412 grad(E)=64.493 E(BOND)=270.624 E(ANGL)=385.526 | | E(IMPR)=80.479 E(VDW )=16.345 E(CDIH)=36.482 E(NOE )=19.954 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1558.848 E(kin)=783.066 temperature=976.597 | | Etotal =775.782 grad(E)=66.854 E(BOND)=232.517 E(ANGL)=364.742 | | E(IMPR)=103.832 E(VDW )=14.776 E(CDIH)=44.147 E(NOE )=15.768 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1584.010 E(kin)=827.307 temperature=1031.772 | | Etotal =756.703 grad(E)=61.730 E(BOND)=231.305 E(ANGL)=367.916 | | E(IMPR)=96.759 E(VDW )=13.823 E(CDIH)=27.727 E(NOE )=19.173 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1605.577 E(kin)=766.567 temperature=956.020 | | Etotal =839.010 grad(E)=67.489 E(BOND)=269.618 E(ANGL)=402.135 | | E(IMPR)=107.714 E(VDW )=12.564 E(CDIH)=24.957 E(NOE )=22.021 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1592.026 E(kin)=792.730 temperature=988.649 | | Etotal =799.296 grad(E)=64.570 E(BOND)=249.845 E(ANGL)=394.496 | | E(IMPR)=89.792 E(VDW )=13.579 E(CDIH)=40.324 E(NOE )=11.259 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1605.075 E(kin)=769.789 temperature=960.038 | | Etotal =835.286 grad(E)=66.722 E(BOND)=268.795 E(ANGL)=395.712 | | E(IMPR)=81.574 E(VDW )=15.857 E(CDIH)=53.343 E(NOE )=20.004 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1614.505 E(kin)=839.804 temperature=1047.357 | | Etotal =774.701 grad(E)=61.337 E(BOND)=238.374 E(ANGL)=388.416 | | E(IMPR)=75.244 E(VDW )=16.791 E(CDIH)=43.298 E(NOE )=12.579 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1609.337 E(kin)=769.228 temperature=959.338 | | Etotal =840.109 grad(E)=67.672 E(BOND)=273.923 E(ANGL)=420.227 | | E(IMPR)=76.690 E(VDW )=18.763 E(CDIH)=37.253 E(NOE )=13.252 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1600.440 E(kin)=860.096 temperature=1072.664 | | Etotal =740.344 grad(E)=63.623 E(BOND)=254.959 E(ANGL)=363.779 | | E(IMPR)=58.616 E(VDW )=19.906 E(CDIH)=31.908 E(NOE )=11.175 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1586.133 E(kin)=802.567 temperature=1000.917 | | Etotal =783.566 grad(E)=64.630 E(BOND)=244.073 E(ANGL)=397.390 | | E(IMPR)=84.460 E(VDW )=19.175 E(CDIH)=27.286 E(NOE )=11.181 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1569.722 E(kin)=810.877 temperature=1011.281 | | Etotal =758.845 grad(E)=68.052 E(BOND)=287.114 E(ANGL)=336.430 | | E(IMPR)=73.771 E(VDW )=21.256 E(CDIH)=28.254 E(NOE )=12.018 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1592.415 E(kin)=823.339 temperature=1026.823 | | Etotal =769.075 grad(E)=61.974 E(BOND)=254.441 E(ANGL)=366.118 | | E(IMPR)=76.919 E(VDW )=23.020 E(CDIH)=30.112 E(NOE )=18.466 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1591.949 E(kin)=807.553 temperature=1007.136 | | Etotal =784.395 grad(E)=64.653 E(BOND)=254.106 E(ANGL)=388.386 | | E(IMPR)=66.414 E(VDW )=26.123 E(CDIH)=32.775 E(NOE )=16.591 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1628.521 E(kin)=804.599 temperature=1003.452 | | Etotal =823.922 grad(E)=64.437 E(BOND)=273.278 E(ANGL)=371.304 | | E(IMPR)=88.993 E(VDW )=28.238 E(CDIH)=45.613 E(NOE )=16.497 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1628.775 E(kin)=821.409 temperature=1024.416 | | Etotal =807.365 grad(E)=66.969 E(BOND)=265.735 E(ANGL)=381.767 | | E(IMPR)=67.883 E(VDW )=28.238 E(CDIH)=44.773 E(NOE )=18.968 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1610.146 E(kin)=802.705 temperature=1001.089 | | Etotal =807.442 grad(E)=67.087 E(BOND)=274.321 E(ANGL)=349.436 | | E(IMPR)=100.084 E(VDW )=27.930 E(CDIH)=30.578 E(NOE )=25.092 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1629.226 E(kin)=774.565 temperature=965.995 | | Etotal =854.661 grad(E)=68.929 E(BOND)=286.753 E(ANGL)=396.851 | | E(IMPR)=91.724 E(VDW )=28.925 E(CDIH)=23.526 E(NOE )=26.881 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1622.171 E(kin)=823.577 temperature=1027.120 | | Etotal =798.594 grad(E)=64.204 E(BOND)=272.433 E(ANGL)=345.839 | | E(IMPR)=98.895 E(VDW )=30.366 E(CDIH)=28.274 E(NOE )=22.788 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1619.276 E(kin)=820.678 temperature=1023.504 | | Etotal =798.598 grad(E)=64.466 E(BOND)=275.041 E(ANGL)=352.822 | | E(IMPR)=85.946 E(VDW )=30.040 E(CDIH)=37.102 E(NOE )=17.648 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1588.880 E(kin)=805.769 temperature=1004.910 | | Etotal =783.111 grad(E)=66.371 E(BOND)=274.724 E(ANGL)=337.317 | | E(IMPR)=83.931 E(VDW )=32.234 E(CDIH)=37.626 E(NOE )=17.280 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1630.955 E(kin)=779.306 temperature=971.907 | | Etotal =851.649 grad(E)=69.663 E(BOND)=296.473 E(ANGL)=377.204 | | E(IMPR)=88.572 E(VDW )=32.718 E(CDIH)=39.873 E(NOE )=16.809 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1625.708 E(kin)=766.851 temperature=956.374 | | Etotal =858.857 grad(E)=66.543 E(BOND)=291.165 E(ANGL)=392.534 | | E(IMPR)=89.410 E(VDW )=29.026 E(CDIH)=39.134 E(NOE )=17.587 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1623.803 E(kin)=850.062 temperature=1060.150 | | Etotal =773.742 grad(E)=61.769 E(BOND)=237.601 E(ANGL)=369.347 | | E(IMPR)=87.510 E(VDW )=26.668 E(CDIH)=36.932 E(NOE )=15.684 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1623.434 E(kin)=827.310 temperature=1031.775 | | Etotal =796.124 grad(E)=68.046 E(BOND)=254.119 E(ANGL)=373.525 | | E(IMPR)=88.428 E(VDW )=25.546 E(CDIH)=32.720 E(NOE )=21.787 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1630.195 E(kin)=755.455 temperature=942.162 | | Etotal =874.739 grad(E)=71.158 E(BOND)=298.745 E(ANGL)=409.348 | | E(IMPR)=84.881 E(VDW )=24.889 E(CDIH)=31.901 E(NOE )=24.976 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1590.207 E(kin)=793.306 temperature=989.367 | | Etotal =796.901 grad(E)=67.075 E(BOND)=279.682 E(ANGL)=362.645 | | E(IMPR)=92.713 E(VDW )=22.465 E(CDIH)=26.631 E(NOE )=12.765 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1586.581 E(kin)=775.508 temperature=967.171 | | Etotal =811.073 grad(E)=65.810 E(BOND)=257.810 E(ANGL)=401.605 | | E(IMPR)=86.577 E(VDW )=21.062 E(CDIH)=35.212 E(NOE )=8.808 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1577.008 E(kin)=850.353 temperature=1060.513 | | Etotal =726.655 grad(E)=61.581 E(BOND)=224.865 E(ANGL)=343.844 | | E(IMPR)=84.997 E(VDW )=23.303 E(CDIH)=32.177 E(NOE )=17.469 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1614.702 E(kin)=769.745 temperature=959.984 | | Etotal =844.956 grad(E)=66.168 E(BOND)=258.971 E(ANGL)=404.586 | | E(IMPR)=99.529 E(VDW )=24.127 E(CDIH)=34.099 E(NOE )=23.645 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1643.587 E(kin)=792.823 temperature=988.765 | | Etotal =850.764 grad(E)=67.152 E(BOND)=310.287 E(ANGL)=352.910 | | E(IMPR)=103.134 E(VDW )=23.633 E(CDIH)=31.923 E(NOE )=28.878 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1639.424 E(kin)=796.596 temperature=993.470 | | Etotal =842.829 grad(E)=67.217 E(BOND)=304.342 E(ANGL)=366.043 | | E(IMPR)=96.474 E(VDW )=21.378 E(CDIH)=42.811 E(NOE )=11.780 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1615.005 E(kin)=808.187 temperature=1007.926 | | Etotal =806.818 grad(E)=66.403 E(BOND)=265.837 E(ANGL)=363.638 | | E(IMPR)=82.117 E(VDW )=20.903 E(CDIH)=62.347 E(NOE )=11.976 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1649.720 E(kin)=809.556 temperature=1009.633 | | Etotal =840.164 grad(E)=67.762 E(BOND)=284.757 E(ANGL)=371.694 | | E(IMPR)=95.830 E(VDW )=24.042 E(CDIH)=55.496 E(NOE )=8.345 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1619.328 E(kin)=803.263 temperature=1001.786 | | Etotal =816.065 grad(E)=66.945 E(BOND)=278.905 E(ANGL)=363.498 | | E(IMPR)=81.929 E(VDW )=25.455 E(CDIH)=51.618 E(NOE )=14.660 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1644.379 E(kin)=812.317 temperature=1013.077 | | Etotal =832.062 grad(E)=65.538 E(BOND)=279.883 E(ANGL)=363.238 | | E(IMPR)=96.288 E(VDW )=25.432 E(CDIH)=52.694 E(NOE )=14.528 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1638.190 E(kin)=809.334 temperature=1009.356 | | Etotal =828.857 grad(E)=66.814 E(BOND)=268.052 E(ANGL)=365.031 | | E(IMPR)=94.144 E(VDW )=27.952 E(CDIH)=46.954 E(NOE )=26.724 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1657.003 E(kin)=833.640 temperature=1039.669 | | Etotal =823.364 grad(E)=65.817 E(BOND)=273.492 E(ANGL)=365.745 | | E(IMPR)=79.056 E(VDW )=28.318 E(CDIH)=58.731 E(NOE )=18.022 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1674.015 E(kin)=808.255 temperature=1008.010 | | Etotal =865.761 grad(E)=66.555 E(BOND)=264.355 E(ANGL)=409.746 | | E(IMPR)=86.087 E(VDW )=27.729 E(CDIH)=53.496 E(NOE )=24.347 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1653.291 E(kin)=834.709 temperature=1041.003 | | Etotal =818.582 grad(E)=64.349 E(BOND)=242.043 E(ANGL)=395.431 | | E(IMPR)=95.979 E(VDW )=26.706 E(CDIH)=39.400 E(NOE )=19.023 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1629.275 E(kin)=778.505 temperature=970.908 | | Etotal =850.770 grad(E)=65.852 E(BOND)=276.762 E(ANGL)=387.097 | | E(IMPR)=97.513 E(VDW )=31.482 E(CDIH)=39.882 E(NOE )=18.035 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1621.927 E(kin)=801.472 temperature=999.552 | | Etotal =820.455 grad(E)=66.277 E(BOND)=263.333 E(ANGL)=365.666 | | E(IMPR)=99.889 E(VDW )=35.646 E(CDIH)=32.541 E(NOE )=23.380 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1636.104 E(kin)=752.670 temperature=938.688 | | Etotal =883.434 grad(E)=66.824 E(BOND)=256.653 E(ANGL)=428.886 | | E(IMPR)=93.036 E(VDW )=37.348 E(CDIH)=34.286 E(NOE )=33.226 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1642.123 E(kin)=796.088 temperature=992.836 | | Etotal =846.035 grad(E)=66.571 E(BOND)=296.200 E(ANGL)=363.735 | | E(IMPR)=93.148 E(VDW )=37.656 E(CDIH)=33.736 E(NOE )=21.560 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1641.229 E(kin)=837.502 temperature=1044.486 | | Etotal =803.727 grad(E)=66.390 E(BOND)=262.154 E(ANGL)=383.340 | | E(IMPR)=79.883 E(VDW )=35.941 E(CDIH)=32.295 E(NOE )=10.114 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1592.532 E(kin)=804.463 temperature=1003.282 | | Etotal =788.069 grad(E)=65.130 E(BOND)=245.927 E(ANGL)=384.624 | | E(IMPR)=74.087 E(VDW )=33.849 E(CDIH)=27.372 E(NOE )=22.209 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1600.150 E(kin)=789.330 temperature=984.409 | | Etotal =810.820 grad(E)=64.572 E(BOND)=299.661 E(ANGL)=372.867 | | E(IMPR)=55.365 E(VDW )=30.277 E(CDIH)=33.678 E(NOE )=18.972 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1621.417 E(kin)=797.236 temperature=994.269 | | Etotal =824.181 grad(E)=64.479 E(BOND)=263.618 E(ANGL)=402.359 | | E(IMPR)=78.708 E(VDW )=29.009 E(CDIH)=33.888 E(NOE )=16.599 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1631.492 E(kin)=805.387 temperature=1004.434 | | Etotal =826.105 grad(E)=66.407 E(BOND)=266.527 E(ANGL)=391.234 | | E(IMPR)=86.227 E(VDW )=25.294 E(CDIH)=32.670 E(NOE )=24.153 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1617.500 E(kin)=792.047 temperature=987.797 | | Etotal =825.453 grad(E)=68.163 E(BOND)=276.092 E(ANGL)=370.372 | | E(IMPR)=96.628 E(VDW )=26.253 E(CDIH)=41.296 E(NOE )=14.812 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1598.344 E(kin)=794.901 temperature=991.356 | | Etotal =803.444 grad(E)=63.749 E(BOND)=236.601 E(ANGL)=409.590 | | E(IMPR)=77.828 E(VDW )=25.434 E(CDIH)=39.509 E(NOE )=14.483 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1598.406 E(kin)=784.899 temperature=978.883 | | Etotal =813.507 grad(E)=64.802 E(BOND)=267.489 E(ANGL)=379.549 | | E(IMPR)=91.039 E(VDW )=23.560 E(CDIH)=35.471 E(NOE )=16.398 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1589.061 E(kin)=800.978 temperature=998.936 | | Etotal =788.083 grad(E)=65.086 E(BOND)=261.703 E(ANGL)=376.116 | | E(IMPR)=83.441 E(VDW )=19.059 E(CDIH)=35.635 E(NOE )=12.129 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1620.582 E(kin)=805.481 temperature=1004.551 | | Etotal =815.101 grad(E)=67.459 E(BOND)=276.503 E(ANGL)=378.905 | | E(IMPR)=73.251 E(VDW )=18.002 E(CDIH)=27.681 E(NOE )=40.761 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1613.022 E(kin)=798.764 temperature=996.174 | | Etotal =814.258 grad(E)=68.339 E(BOND)=284.163 E(ANGL)=369.399 | | E(IMPR)=83.404 E(VDW )=18.802 E(CDIH)=33.148 E(NOE )=25.342 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1594.669 E(kin)=794.864 temperature=991.311 | | Etotal =799.804 grad(E)=65.203 E(BOND)=257.503 E(ANGL)=378.392 | | E(IMPR)=82.281 E(VDW )=18.915 E(CDIH)=45.733 E(NOE )=16.981 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1608.677 E(kin)=846.149 temperature=1055.271 | | Etotal =762.528 grad(E)=63.779 E(BOND)=231.804 E(ANGL)=354.476 | | E(IMPR)=87.512 E(VDW )=18.638 E(CDIH)=49.016 E(NOE )=21.081 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1587.037 E(kin)=772.447 temperature=963.353 | | Etotal =814.590 grad(E)=66.758 E(BOND)=249.472 E(ANGL)=382.011 | | E(IMPR)=100.048 E(VDW )=18.827 E(CDIH)=48.721 E(NOE )=15.511 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1591.153 E(kin)=818.804 temperature=1021.167 | | Etotal =772.349 grad(E)=65.496 E(BOND)=285.378 E(ANGL)=332.968 | | E(IMPR)=77.306 E(VDW )=16.181 E(CDIH)=45.258 E(NOE )=15.258 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1619.182 E(kin)=828.349 temperature=1033.072 | | Etotal =790.833 grad(E)=65.144 E(BOND)=280.021 E(ANGL)=352.403 | | E(IMPR)=69.298 E(VDW )=18.116 E(CDIH)=45.036 E(NOE )=25.960 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1631.289 E(kin)=770.519 temperature=960.949 | | Etotal =860.770 grad(E)=67.645 E(BOND)=282.955 E(ANGL)=392.676 | | E(IMPR)=109.826 E(VDW )=20.473 E(CDIH)=41.425 E(NOE )=13.415 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1588.097 E(kin)=782.456 temperature=975.835 | | Etotal =805.641 grad(E)=68.196 E(BOND)=285.819 E(ANGL)=366.622 | | E(IMPR)=70.952 E(VDW )=23.018 E(CDIH)=36.407 E(NOE )=22.823 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1604.535 E(kin)=817.006 temperature=1018.925 | | Etotal =787.528 grad(E)=64.484 E(BOND)=267.584 E(ANGL)=380.823 | | E(IMPR)=70.402 E(VDW )=22.235 E(CDIH)=41.754 E(NOE )=4.730 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1595.833 E(kin)=777.335 temperature=969.449 | | Etotal =818.498 grad(E)=67.494 E(BOND)=255.084 E(ANGL)=408.903 | | E(IMPR)=72.523 E(VDW )=20.950 E(CDIH)=40.955 E(NOE )=20.085 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1584.298 E(kin)=774.418 temperature=965.812 | | Etotal =809.880 grad(E)=64.123 E(BOND)=256.387 E(ANGL)=390.531 | | E(IMPR)=77.284 E(VDW )=19.079 E(CDIH)=38.270 E(NOE )=28.329 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1618.855 E(kin)=774.518 temperature=965.937 | | Etotal =844.337 grad(E)=66.975 E(BOND)=267.821 E(ANGL)=410.690 | | E(IMPR)=74.347 E(VDW )=18.826 E(CDIH)=38.092 E(NOE )=34.560 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1634.464 E(kin)=801.859 temperature=1000.034 | | Etotal =832.605 grad(E)=66.753 E(BOND)=270.867 E(ANGL)=374.774 | | E(IMPR)=98.201 E(VDW )=20.050 E(CDIH)=35.788 E(NOE )=32.925 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1631.731 E(kin)=788.575 temperature=983.467 | | Etotal =843.156 grad(E)=65.924 E(BOND)=251.239 E(ANGL)=417.764 | | E(IMPR)=101.115 E(VDW )=19.462 E(CDIH)=34.627 E(NOE )=18.950 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1626.761 E(kin)=803.020 temperature=1001.482 | | Etotal =823.741 grad(E)=66.321 E(BOND)=256.117 E(ANGL)=412.048 | | E(IMPR)=84.152 E(VDW )=16.164 E(CDIH)=32.857 E(NOE )=22.403 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1609.415 E(kin)=828.495 temperature=1033.253 | | Etotal =780.921 grad(E)=63.501 E(BOND)=238.478 E(ANGL)=384.648 | | E(IMPR)=90.165 E(VDW )=14.717 E(CDIH)=28.325 E(NOE )=24.588 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1599.483 E(kin)=784.214 temperature=978.028 | | Etotal =815.270 grad(E)=67.289 E(BOND)=267.215 E(ANGL)=390.145 | | E(IMPR)=85.885 E(VDW )=13.905 E(CDIH)=26.530 E(NOE )=31.589 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1582.018 E(kin)=790.741 temperature=986.169 | | Etotal =791.276 grad(E)=63.182 E(BOND)=259.649 E(ANGL)=389.968 | | E(IMPR)=73.719 E(VDW )=14.174 E(CDIH)=33.656 E(NOE )=20.110 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1578.966 E(kin)=805.217 temperature=1004.222 | | Etotal =773.749 grad(E)=64.440 E(BOND)=264.767 E(ANGL)=356.071 | | E(IMPR)=81.172 E(VDW )=15.522 E(CDIH)=32.889 E(NOE )=23.327 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1589.457 E(kin)=753.397 temperature=939.595 | | Etotal =836.060 grad(E)=69.151 E(BOND)=323.724 E(ANGL)=376.411 | | E(IMPR)=64.738 E(VDW )=15.480 E(CDIH)=34.567 E(NOE )=21.141 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1580.657 E(kin)=804.078 temperature=1002.802 | | Etotal =776.579 grad(E)=64.345 E(BOND)=261.598 E(ANGL)=370.164 | | E(IMPR)=76.092 E(VDW )=16.032 E(CDIH)=31.641 E(NOE )=21.053 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1582.917 E(kin)=792.059 temperature=987.812 | | Etotal =790.858 grad(E)=62.271 E(BOND)=246.280 E(ANGL)=389.898 | | E(IMPR)=85.242 E(VDW )=17.025 E(CDIH)=31.150 E(NOE )=21.263 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1594.184 E(kin)=829.036 temperature=1033.927 | | Etotal =765.148 grad(E)=60.963 E(BOND)=214.196 E(ANGL)=401.239 | | E(IMPR)=82.930 E(VDW )=19.311 E(CDIH)=35.422 E(NOE )=12.050 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1620.400 E(kin)=783.610 temperature=977.275 | | Etotal =836.790 grad(E)=65.615 E(BOND)=272.291 E(ANGL)=378.418 | | E(IMPR)=109.589 E(VDW )=19.507 E(CDIH)=32.459 E(NOE )=24.525 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1591.274 E(kin)=829.633 temperature=1034.672 | | Etotal =761.641 grad(E)=61.238 E(BOND)=228.705 E(ANGL)=362.627 | | E(IMPR)=93.629 E(VDW )=18.126 E(CDIH)=26.411 E(NOE )=32.143 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1586.925 E(kin)=811.270 temperature=1011.771 | | Etotal =775.656 grad(E)=64.414 E(BOND)=269.495 E(ANGL)=366.769 | | E(IMPR)=84.943 E(VDW )=17.450 E(CDIH)=27.605 E(NOE )=9.393 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1593.701 E(kin)=790.391 temperature=985.732 | | Etotal =803.310 grad(E)=65.698 E(BOND)=313.416 E(ANGL)=338.587 | | E(IMPR)=86.170 E(VDW )=19.779 E(CDIH)=27.643 E(NOE )=17.715 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1586.274 E(kin)=815.791 temperature=1017.410 | | Etotal =770.483 grad(E)=65.879 E(BOND)=267.517 E(ANGL)=368.057 | | E(IMPR)=61.209 E(VDW )=20.632 E(CDIH)=24.903 E(NOE )=28.165 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1563.918 E(kin)=816.607 temperature=1018.427 | | Etotal =747.311 grad(E)=64.868 E(BOND)=260.047 E(ANGL)=363.096 | | E(IMPR)=62.626 E(VDW )=19.066 E(CDIH)=30.708 E(NOE )=11.768 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1606.143 E(kin)=809.686 temperature=1009.796 | | Etotal =796.457 grad(E)=66.537 E(BOND)=280.320 E(ANGL)=371.234 | | E(IMPR)=61.226 E(VDW )=18.389 E(CDIH)=48.850 E(NOE )=16.438 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1599.597 E(kin)=800.506 temperature=998.346 | | Etotal =799.091 grad(E)=65.358 E(BOND)=282.362 E(ANGL)=367.537 | | E(IMPR)=70.629 E(VDW )=20.522 E(CDIH)=32.631 E(NOE )=25.410 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1593.373 E(kin)=813.500 temperature=1014.552 | | Etotal =779.873 grad(E)=63.186 E(BOND)=264.875 E(ANGL)=377.762 | | E(IMPR)=61.453 E(VDW )=20.735 E(CDIH)=29.691 E(NOE )=25.359 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1607.524 E(kin)=777.989 temperature=970.265 | | Etotal =829.535 grad(E)=65.956 E(BOND)=301.562 E(ANGL)=376.050 | | E(IMPR)=71.330 E(VDW )=22.971 E(CDIH)=32.266 E(NOE )=25.356 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1613.427 E(kin)=802.932 temperature=1001.372 | | Etotal =810.495 grad(E)=64.767 E(BOND)=280.246 E(ANGL)=382.357 | | E(IMPR)=66.482 E(VDW )=21.102 E(CDIH)=36.586 E(NOE )=23.723 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1596.038 E(kin)=792.551 temperature=988.426 | | Etotal =803.487 grad(E)=63.644 E(BOND)=260.095 E(ANGL)=388.846 | | E(IMPR)=66.097 E(VDW )=18.814 E(CDIH)=32.691 E(NOE )=36.944 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1609.640 E(kin)=805.503 temperature=1004.578 | | Etotal =804.137 grad(E)=63.679 E(BOND)=256.699 E(ANGL)=403.908 | | E(IMPR)=67.737 E(VDW )=18.690 E(CDIH)=35.208 E(NOE )=21.896 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1616.626 E(kin)=770.766 temperature=961.256 | | Etotal =845.861 grad(E)=64.811 E(BOND)=272.176 E(ANGL)=418.398 | | E(IMPR)=86.428 E(VDW )=17.626 E(CDIH)=38.521 E(NOE )=12.711 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1613.934 E(kin)=828.565 temperature=1033.341 | | Etotal =785.368 grad(E)=65.684 E(BOND)=267.109 E(ANGL)=371.944 | | E(IMPR)=65.601 E(VDW )=16.971 E(CDIH)=46.572 E(NOE )=17.171 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1599.147 E(kin)=790.894 temperature=986.359 | | Etotal =808.253 grad(E)=63.398 E(BOND)=247.036 E(ANGL)=396.294 | | E(IMPR)=87.631 E(VDW )=17.284 E(CDIH)=38.400 E(NOE )=21.607 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1607.126 E(kin)=793.549 temperature=989.671 | | Etotal =813.576 grad(E)=65.242 E(BOND)=263.020 E(ANGL)=405.275 | | E(IMPR)=70.382 E(VDW )=15.957 E(CDIH)=33.379 E(NOE )=25.562 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1600.812 E(kin)=784.218 temperature=978.034 | | Etotal =816.594 grad(E)=65.883 E(BOND)=291.683 E(ANGL)=385.527 | | E(IMPR)=63.549 E(VDW )=15.332 E(CDIH)=39.858 E(NOE )=20.645 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1611.286 E(kin)=801.328 temperature=999.372 | | Etotal =809.958 grad(E)=66.374 E(BOND)=269.594 E(ANGL)=364.710 | | E(IMPR)=97.186 E(VDW )=14.498 E(CDIH)=34.545 E(NOE )=29.424 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1601.750 E(kin)=799.058 temperature=996.541 | | Etotal =802.691 grad(E)=64.527 E(BOND)=251.007 E(ANGL)=397.598 | | E(IMPR)=73.444 E(VDW )=15.997 E(CDIH)=44.086 E(NOE )=20.559 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1627.194 E(kin)=807.835 temperature=1007.487 | | Etotal =819.359 grad(E)=67.471 E(BOND)=294.888 E(ANGL)=365.305 | | E(IMPR)=83.218 E(VDW )=16.768 E(CDIH)=46.506 E(NOE )=12.674 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1623.212 E(kin)=830.186 temperature=1035.363 | | Etotal =793.025 grad(E)=64.829 E(BOND)=266.905 E(ANGL)=367.526 | | E(IMPR)=84.705 E(VDW )=18.791 E(CDIH)=41.644 E(NOE )=13.454 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1615.055 E(kin)=815.200 temperature=1016.673 | | Etotal =799.855 grad(E)=66.140 E(BOND)=270.693 E(ANGL)=374.506 | | E(IMPR)=74.495 E(VDW )=18.794 E(CDIH)=38.430 E(NOE )=22.937 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1624.810 E(kin)=799.860 temperature=997.542 | | Etotal =824.949 grad(E)=68.957 E(BOND)=284.163 E(ANGL)=384.683 | | E(IMPR)=83.698 E(VDW )=18.712 E(CDIH)=34.181 E(NOE )=19.511 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1618.607 E(kin)=820.861 temperature=1023.732 | | Etotal =797.746 grad(E)=66.397 E(BOND)=312.575 E(ANGL)=341.386 | | E(IMPR)=65.475 E(VDW )=16.752 E(CDIH)=41.376 E(NOE )=20.183 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1631.137 E(kin)=753.736 temperature=940.018 | | Etotal =877.401 grad(E)=71.321 E(BOND)=308.733 E(ANGL)=429.443 | | E(IMPR)=80.544 E(VDW )=16.593 E(CDIH)=32.602 E(NOE )=9.486 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1614.768 E(kin)=819.816 temperature=1022.429 | | Etotal =794.952 grad(E)=65.916 E(BOND)=278.305 E(ANGL)=376.862 | | E(IMPR)=66.910 E(VDW )=16.980 E(CDIH)=38.435 E(NOE )=17.459 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1615.401 E(kin)=801.463 temperature=999.541 | | Etotal =813.937 grad(E)=67.230 E(BOND)=295.422 E(ANGL)=373.972 | | E(IMPR)=77.955 E(VDW )=16.258 E(CDIH)=40.498 E(NOE )=9.832 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1612.822 E(kin)=795.657 temperature=992.299 | | Etotal =817.165 grad(E)=66.755 E(BOND)=281.266 E(ANGL)=390.727 | | E(IMPR)=73.873 E(VDW )=16.495 E(CDIH)=34.704 E(NOE )=20.099 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1627.044 E(kin)=747.945 temperature=932.796 | | Etotal =879.099 grad(E)=69.901 E(BOND)=311.465 E(ANGL)=432.282 | | E(IMPR)=67.946 E(VDW )=16.072 E(CDIH)=34.540 E(NOE )=16.795 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1642.902 E(kin)=760.306 temperature=948.211 | | Etotal =882.596 grad(E)=71.608 E(BOND)=340.082 E(ANGL)=374.529 | | E(IMPR)=102.766 E(VDW )=16.202 E(CDIH)=29.329 E(NOE )=19.687 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1614.212 E(kin)=794.723 temperature=991.134 | | Etotal =819.490 grad(E)=68.315 E(BOND)=289.168 E(ANGL)=381.035 | | E(IMPR)=76.113 E(VDW )=17.696 E(CDIH)=33.618 E(NOE )=21.861 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1600.520 E(kin)=830.254 temperature=1035.446 | | Etotal =770.266 grad(E)=65.385 E(BOND)=247.608 E(ANGL)=368.429 | | E(IMPR)=85.530 E(VDW )=17.482 E(CDIH)=35.484 E(NOE )=15.734 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1604.358 E(kin)=812.389 temperature=1013.167 | | Etotal =791.969 grad(E)=64.850 E(BOND)=264.871 E(ANGL)=385.352 | | E(IMPR)=78.023 E(VDW )=18.029 E(CDIH)=33.250 E(NOE )=12.442 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1609.998 E(kin)=831.188 temperature=1036.611 | | Etotal =778.810 grad(E)=64.186 E(BOND)=280.725 E(ANGL)=336.989 | | E(IMPR)=93.509 E(VDW )=16.981 E(CDIH)=33.581 E(NOE )=17.025 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1592.751 E(kin)=801.512 temperature=999.601 | | Etotal =791.239 grad(E)=66.136 E(BOND)=278.349 E(ANGL)=387.717 | | E(IMPR)=66.517 E(VDW )=15.638 E(CDIH)=27.599 E(NOE )=15.420 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1595.374 E(kin)=817.214 temperature=1019.184 | | Etotal =778.160 grad(E)=64.873 E(BOND)=283.215 E(ANGL)=338.966 | | E(IMPR)=100.369 E(VDW )=15.258 E(CDIH)=29.425 E(NOE )=10.927 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1589.969 E(kin)=780.767 temperature=973.729 | | Etotal =809.202 grad(E)=65.563 E(BOND)=269.750 E(ANGL)=400.549 | | E(IMPR)=80.084 E(VDW )=16.131 E(CDIH)=30.191 E(NOE )=12.497 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1598.427 E(kin)=824.010 temperature=1027.660 | | Etotal =774.416 grad(E)=64.110 E(BOND)=274.139 E(ANGL)=350.573 | | E(IMPR)=81.982 E(VDW )=14.839 E(CDIH)=34.534 E(NOE )=18.349 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2919.066 E(kin)=825.966 temperature=1030.099 | | Etotal =2093.101 grad(E)=164.368 E(BOND)=233.662 E(ANGL)=984.104 | | E(IMPR)=805.910 E(VDW )=15.365 E(CDIH)=33.956 E(NOE )=20.103 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1835.926 E(kin)=918.518 temperature=1145.524 | | Etotal =917.408 grad(E)=110.474 E(BOND)=267.687 E(ANGL)=406.567 | | E(IMPR)=180.216 E(VDW )=15.986 E(CDIH)=31.909 E(NOE )=15.042 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1751.620 E(kin)=802.362 temperature=1000.662 | | Etotal =949.258 grad(E)=109.214 E(BOND)=334.986 E(ANGL)=366.346 | | E(IMPR)=186.395 E(VDW )=16.715 E(CDIH)=29.547 E(NOE )=15.268 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1737.751 E(kin)=780.474 temperature=973.364 | | Etotal =957.277 grad(E)=105.922 E(BOND)=277.829 E(ANGL)=451.135 | | E(IMPR)=157.521 E(VDW )=16.120 E(CDIH)=31.812 E(NOE )=22.861 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1709.797 E(kin)=818.402 temperature=1020.666 | | Etotal =891.394 grad(E)=104.705 E(BOND)=298.499 E(ANGL)=394.720 | | E(IMPR)=136.094 E(VDW )=15.669 E(CDIH)=31.064 E(NOE )=15.348 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1702.863 E(kin)=795.969 temperature=992.688 | | Etotal =906.894 grad(E)=101.466 E(BOND)=287.168 E(ANGL)=408.814 | | E(IMPR)=152.363 E(VDW )=16.832 E(CDIH)=30.562 E(NOE )=11.155 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1733.601 E(kin)=788.219 temperature=983.023 | | Etotal =945.383 grad(E)=104.363 E(BOND)=281.659 E(ANGL)=439.372 | | E(IMPR)=158.939 E(VDW )=17.984 E(CDIH)=29.088 E(NOE )=18.341 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1709.401 E(kin)=789.781 temperature=984.971 | | Etotal =919.620 grad(E)=101.041 E(BOND)=280.154 E(ANGL)=429.622 | | E(IMPR)=131.730 E(VDW )=19.585 E(CDIH)=32.439 E(NOE )=26.089 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1739.369 E(kin)=799.274 temperature=996.811 | | Etotal =940.095 grad(E)=103.933 E(BOND)=313.516 E(ANGL)=429.317 | | E(IMPR)=132.296 E(VDW )=18.189 E(CDIH)=35.934 E(NOE )=10.841 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1728.237 E(kin)=820.408 temperature=1023.168 | | Etotal =907.829 grad(E)=101.036 E(BOND)=293.724 E(ANGL)=452.019 | | E(IMPR)=96.639 E(VDW )=16.680 E(CDIH)=33.622 E(NOE )=15.146 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1755.562 E(kin)=774.057 temperature=965.361 | | Etotal =981.504 grad(E)=110.811 E(BOND)=306.150 E(ANGL)=448.367 | | E(IMPR)=169.483 E(VDW )=15.903 E(CDIH)=27.598 E(NOE )=14.003 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1716.539 E(kin)=829.008 temperature=1033.893 | | Etotal =887.532 grad(E)=99.986 E(BOND)=282.241 E(ANGL)=422.179 | | E(IMPR)=110.830 E(VDW )=16.763 E(CDIH)=30.774 E(NOE )=24.745 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1724.802 E(kin)=828.319 temperature=1033.034 | | Etotal =896.483 grad(E)=101.319 E(BOND)=270.081 E(ANGL)=435.983 | | E(IMPR)=113.582 E(VDW )=17.443 E(CDIH)=33.780 E(NOE )=25.613 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1723.405 E(kin)=818.700 temperature=1021.038 | | Etotal =904.704 grad(E)=106.788 E(BOND)=303.319 E(ANGL)=392.036 | | E(IMPR)=141.310 E(VDW )=17.005 E(CDIH)=31.787 E(NOE )=19.248 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1736.639 E(kin)=813.920 temperature=1015.076 | | Etotal =922.719 grad(E)=104.574 E(BOND)=317.142 E(ANGL)=408.756 | | E(IMPR)=121.373 E(VDW )=16.432 E(CDIH)=35.830 E(NOE )=23.186 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1730.726 E(kin)=772.013 temperature=962.811 | | Etotal =958.713 grad(E)=106.503 E(BOND)=290.340 E(ANGL)=465.476 | | E(IMPR)=135.821 E(VDW )=15.694 E(CDIH)=37.995 E(NOE )=13.387 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1743.562 E(kin)=829.401 temperature=1034.383 | | Etotal =914.161 grad(E)=105.252 E(BOND)=287.762 E(ANGL)=442.988 | | E(IMPR)=109.873 E(VDW )=15.924 E(CDIH)=33.907 E(NOE )=23.708 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1741.876 E(kin)=808.835 temperature=1008.735 | | Etotal =933.041 grad(E)=110.092 E(BOND)=316.506 E(ANGL)=430.079 | | E(IMPR)=116.949 E(VDW )=15.344 E(CDIH)=27.266 E(NOE )=26.897 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1737.794 E(kin)=818.592 temperature=1020.902 | | Etotal =919.202 grad(E)=104.643 E(BOND)=290.875 E(ANGL)=427.252 | | E(IMPR)=124.803 E(VDW )=15.501 E(CDIH)=34.461 E(NOE )=26.309 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1743.294 E(kin)=795.414 temperature=991.996 | | Etotal =947.880 grad(E)=109.531 E(BOND)=320.336 E(ANGL)=446.942 | | E(IMPR)=116.630 E(VDW )=14.935 E(CDIH)=25.446 E(NOE )=23.591 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1745.365 E(kin)=777.244 temperature=969.336 | | Etotal =968.121 grad(E)=112.004 E(BOND)=328.969 E(ANGL)=449.683 | | E(IMPR)=126.700 E(VDW )=15.461 E(CDIH)=23.778 E(NOE )=23.529 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1755.074 E(kin)=800.504 temperature=998.345 | | Etotal =954.570 grad(E)=107.260 E(BOND)=290.797 E(ANGL)=452.994 | | E(IMPR)=131.536 E(VDW )=16.831 E(CDIH)=30.644 E(NOE )=31.767 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1762.262 E(kin)=814.460 temperature=1015.750 | | Etotal =947.802 grad(E)=110.137 E(BOND)=347.661 E(ANGL)=387.896 | | E(IMPR)=137.842 E(VDW )=17.015 E(CDIH)=37.606 E(NOE )=19.782 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1745.156 E(kin)=806.448 temperature=1005.757 | | Etotal =938.708 grad(E)=106.289 E(BOND)=273.469 E(ANGL)=440.252 | | E(IMPR)=136.163 E(VDW )=18.231 E(CDIH)=36.791 E(NOE )=33.801 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1743.048 E(kin)=767.077 temperature=956.656 | | Etotal =975.971 grad(E)=108.612 E(BOND)=290.710 E(ANGL)=462.938 | | E(IMPR)=138.797 E(VDW )=18.108 E(CDIH)=29.763 E(NOE )=35.655 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1743.976 E(kin)=788.378 temperature=983.222 | | Etotal =955.598 grad(E)=105.970 E(BOND)=312.910 E(ANGL)=464.184 | | E(IMPR)=106.993 E(VDW )=16.060 E(CDIH)=27.603 E(NOE )=27.848 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1720.990 E(kin)=748.032 temperature=932.904 | | Etotal =972.958 grad(E)=109.404 E(BOND)=326.893 E(ANGL)=462.974 | | E(IMPR)=125.298 E(VDW )=13.774 E(CDIH)=27.315 E(NOE )=16.703 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1716.948 E(kin)=799.508 temperature=997.102 | | Etotal =917.441 grad(E)=106.000 E(BOND)=327.581 E(ANGL)=395.777 | | E(IMPR)=128.626 E(VDW )=14.387 E(CDIH)=27.333 E(NOE )=23.736 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1711.701 E(kin)=752.395 temperature=938.345 | | Etotal =959.306 grad(E)=103.334 E(BOND)=358.189 E(ANGL)=427.762 | | E(IMPR)=117.983 E(VDW )=15.354 E(CDIH)=21.803 E(NOE )=18.215 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1691.349 E(kin)=803.025 temperature=1001.488 | | Etotal =888.325 grad(E)=99.506 E(BOND)=290.340 E(ANGL)=402.248 | | E(IMPR)=129.384 E(VDW )=15.849 E(CDIH)=28.694 E(NOE )=21.809 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1715.617 E(kin)=829.404 temperature=1034.386 | | Etotal =886.213 grad(E)=98.844 E(BOND)=304.411 E(ANGL)=410.313 | | E(IMPR)=116.680 E(VDW )=15.970 E(CDIH)=25.062 E(NOE )=13.779 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1690.618 E(kin)=803.354 temperature=1001.899 | | Etotal =887.264 grad(E)=103.107 E(BOND)=289.641 E(ANGL)=434.802 | | E(IMPR)=108.134 E(VDW )=14.969 E(CDIH)=25.474 E(NOE )=14.243 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1700.251 E(kin)=815.295 temperature=1016.791 | | Etotal =884.956 grad(E)=103.386 E(BOND)=283.716 E(ANGL)=394.676 | | E(IMPR)=137.623 E(VDW )=15.427 E(CDIH)=36.173 E(NOE )=17.340 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1720.197 E(kin)=809.732 temperature=1009.853 | | Etotal =910.465 grad(E)=107.175 E(BOND)=289.976 E(ANGL)=422.174 | | E(IMPR)=125.237 E(VDW )=16.820 E(CDIH)=40.935 E(NOE )=15.323 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1707.004 E(kin)=805.904 temperature=1005.079 | | Etotal =901.100 grad(E)=100.833 E(BOND)=312.351 E(ANGL)=407.434 | | E(IMPR)=104.934 E(VDW )=17.247 E(CDIH)=34.542 E(NOE )=24.592 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1725.232 E(kin)=793.879 temperature=990.082 | | Etotal =931.353 grad(E)=110.041 E(BOND)=306.739 E(ANGL)=406.864 | | E(IMPR)=139.021 E(VDW )=16.496 E(CDIH)=34.532 E(NOE )=27.700 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1694.042 E(kin)=828.150 temperature=1032.823 | | Etotal =865.892 grad(E)=100.599 E(BOND)=314.792 E(ANGL)=372.212 | | E(IMPR)=106.314 E(VDW )=15.659 E(CDIH)=31.574 E(NOE )=25.340 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1703.590 E(kin)=839.567 temperature=1047.061 | | Etotal =864.024 grad(E)=100.160 E(BOND)=311.896 E(ANGL)=392.195 | | E(IMPR)=95.723 E(VDW )=15.758 E(CDIH)=27.039 E(NOE )=21.412 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1699.658 E(kin)=782.075 temperature=975.361 | | Etotal =917.582 grad(E)=99.723 E(BOND)=364.538 E(ANGL)=394.244 | | E(IMPR)=85.349 E(VDW )=16.181 E(CDIH)=28.942 E(NOE )=28.328 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1695.717 E(kin)=830.504 temperature=1035.759 | | Etotal =865.213 grad(E)=97.209 E(BOND)=279.717 E(ANGL)=392.265 | | E(IMPR)=126.544 E(VDW )=15.839 E(CDIH)=31.670 E(NOE )=19.177 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1707.695 E(kin)=791.214 temperature=986.758 | | Etotal =916.481 grad(E)=100.673 E(BOND)=287.141 E(ANGL)=429.802 | | E(IMPR)=134.279 E(VDW )=16.043 E(CDIH)=26.088 E(NOE )=23.128 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1702.609 E(kin)=804.142 temperature=1002.881 | | Etotal =898.467 grad(E)=103.548 E(BOND)=283.627 E(ANGL)=432.390 | | E(IMPR)=113.350 E(VDW )=16.692 E(CDIH)=27.597 E(NOE )=24.812 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1709.109 E(kin)=801.736 temperature=999.880 | | Etotal =907.373 grad(E)=100.468 E(BOND)=300.889 E(ANGL)=427.415 | | E(IMPR)=122.174 E(VDW )=17.396 E(CDIH)=25.770 E(NOE )=13.729 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1700.698 E(kin)=870.485 temperature=1085.621 | | Etotal =830.213 grad(E)=99.629 E(BOND)=270.981 E(ANGL)=375.782 | | E(IMPR)=113.440 E(VDW )=17.148 E(CDIH)=31.796 E(NOE )=21.066 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1699.217 E(kin)=810.049 temperature=1010.248 | | Etotal =889.169 grad(E)=101.855 E(BOND)=290.317 E(ANGL)=409.704 | | E(IMPR)=125.834 E(VDW )=16.678 E(CDIH)=31.757 E(NOE )=14.878 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1708.777 E(kin)=808.029 temperature=1007.730 | | Etotal =900.748 grad(E)=102.482 E(BOND)=338.924 E(ANGL)=385.370 | | E(IMPR)=103.566 E(VDW )=15.029 E(CDIH)=41.902 E(NOE )=15.955 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1745.584 E(kin)=786.977 temperature=981.474 | | Etotal =958.608 grad(E)=106.017 E(BOND)=302.787 E(ANGL)=454.176 | | E(IMPR)=128.446 E(VDW )=14.807 E(CDIH)=44.760 E(NOE )=13.632 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1719.364 E(kin)=791.887 temperature=987.598 | | Etotal =927.477 grad(E)=103.498 E(BOND)=362.446 E(ANGL)=397.409 | | E(IMPR)=107.262 E(VDW )=14.503 E(CDIH)=33.167 E(NOE )=12.689 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1698.172 E(kin)=852.142 temperature=1062.744 | | Etotal =846.030 grad(E)=95.295 E(BOND)=325.935 E(ANGL)=374.464 | | E(IMPR)=81.302 E(VDW )=13.640 E(CDIH)=32.378 E(NOE )=18.312 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1697.802 E(kin)=814.912 temperature=1016.313 | | Etotal =882.890 grad(E)=100.882 E(BOND)=317.086 E(ANGL)=387.169 | | E(IMPR)=112.688 E(VDW )=13.881 E(CDIH)=32.343 E(NOE )=19.723 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1700.046 E(kin)=838.245 temperature=1045.413 | | Etotal =861.801 grad(E)=101.020 E(BOND)=269.204 E(ANGL)=421.545 | | E(IMPR)=106.032 E(VDW )=14.005 E(CDIH)=26.835 E(NOE )=24.180 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1716.420 E(kin)=766.388 temperature=955.797 | | Etotal =950.032 grad(E)=107.348 E(BOND)=295.160 E(ANGL)=442.373 | | E(IMPR)=137.081 E(VDW )=15.673 E(CDIH)=33.413 E(NOE )=26.333 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1746.531 E(kin)=809.276 temperature=1009.285 | | Etotal =937.254 grad(E)=102.977 E(BOND)=282.060 E(ANGL)=444.795 | | E(IMPR)=128.209 E(VDW )=16.275 E(CDIH)=45.335 E(NOE )=20.581 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1732.370 E(kin)=823.610 temperature=1027.161 | | Etotal =908.760 grad(E)=100.175 E(BOND)=304.347 E(ANGL)=428.927 | | E(IMPR)=90.812 E(VDW )=17.246 E(CDIH)=44.105 E(NOE )=23.324 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1751.611 E(kin)=797.391 temperature=994.461 | | Etotal =954.221 grad(E)=109.574 E(BOND)=304.451 E(ANGL)=447.970 | | E(IMPR)=129.115 E(VDW )=16.074 E(CDIH)=34.361 E(NOE )=22.251 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1710.237 E(kin)=814.492 temperature=1015.789 | | Etotal =895.745 grad(E)=104.952 E(BOND)=325.425 E(ANGL)=388.602 | | E(IMPR)=117.875 E(VDW )=14.909 E(CDIH)=28.821 E(NOE )=20.113 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1710.411 E(kin)=787.779 temperature=982.475 | | Etotal =922.632 grad(E)=105.056 E(BOND)=316.081 E(ANGL)=433.855 | | E(IMPR)=113.918 E(VDW )=15.197 E(CDIH)=26.467 E(NOE )=17.112 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1713.705 E(kin)=788.290 temperature=983.112 | | Etotal =925.414 grad(E)=105.552 E(BOND)=342.084 E(ANGL)=400.201 | | E(IMPR)=121.289 E(VDW )=15.945 E(CDIH)=28.685 E(NOE )=17.211 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1696.539 E(kin)=794.113 temperature=990.374 | | Etotal =902.425 grad(E)=102.636 E(BOND)=273.748 E(ANGL)=451.509 | | E(IMPR)=110.354 E(VDW )=16.138 E(CDIH)=31.927 E(NOE )=18.750 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1719.154 E(kin)=786.918 temperature=981.401 | | Etotal =932.236 grad(E)=104.591 E(BOND)=347.676 E(ANGL)=403.856 | | E(IMPR)=118.900 E(VDW )=17.023 E(CDIH)=34.194 E(NOE )=10.587 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1715.982 E(kin)=815.585 temperature=1017.153 | | Etotal =900.397 grad(E)=101.897 E(BOND)=338.224 E(ANGL)=388.927 | | E(IMPR)=115.787 E(VDW )=17.918 E(CDIH)=32.639 E(NOE )=6.901 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1711.313 E(kin)=744.313 temperature=928.266 | | Etotal =967.000 grad(E)=108.491 E(BOND)=328.870 E(ANGL)=462.378 | | E(IMPR)=105.435 E(VDW )=20.349 E(CDIH)=37.147 E(NOE )=12.822 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1718.853 E(kin)=819.390 temperature=1021.897 | | Etotal =899.463 grad(E)=100.572 E(BOND)=314.638 E(ANGL)=383.814 | | E(IMPR)=122.375 E(VDW )=20.211 E(CDIH)=42.761 E(NOE )=15.664 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1721.747 E(kin)=816.821 temperature=1018.695 | | Etotal =904.925 grad(E)=100.776 E(BOND)=306.167 E(ANGL)=415.310 | | E(IMPR)=99.657 E(VDW )=20.603 E(CDIH)=47.784 E(NOE )=15.404 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1716.102 E(kin)=789.480 temperature=984.596 | | Etotal =926.621 grad(E)=104.482 E(BOND)=308.789 E(ANGL)=432.748 | | E(IMPR)=110.470 E(VDW )=20.802 E(CDIH)=39.630 E(NOE )=14.182 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1693.562 E(kin)=841.063 temperature=1048.927 | | Etotal =852.499 grad(E)=99.532 E(BOND)=290.024 E(ANGL)=380.550 | | E(IMPR)=109.695 E(VDW )=21.046 E(CDIH)=36.065 E(NOE )=15.118 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1719.714 E(kin)=805.711 temperature=1004.838 | | Etotal =914.003 grad(E)=100.257 E(BOND)=327.468 E(ANGL)=416.566 | | E(IMPR)=86.649 E(VDW )=20.815 E(CDIH)=38.590 E(NOE )=23.915 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1717.461 E(kin)=826.371 temperature=1030.604 | | Etotal =891.090 grad(E)=97.197 E(BOND)=275.596 E(ANGL)=457.047 | | E(IMPR)=76.654 E(VDW )=22.102 E(CDIH)=34.287 E(NOE )=25.405 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1722.506 E(kin)=812.098 temperature=1012.804 | | Etotal =910.408 grad(E)=100.852 E(BOND)=330.461 E(ANGL)=409.669 | | E(IMPR)=99.623 E(VDW )=22.560 E(CDIH)=31.393 E(NOE )=16.702 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1702.290 E(kin)=808.872 temperature=1008.780 | | Etotal =893.418 grad(E)=102.082 E(BOND)=310.540 E(ANGL)=394.486 | | E(IMPR)=103.545 E(VDW )=21.726 E(CDIH)=42.112 E(NOE )=21.009 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1722.237 E(kin)=774.222 temperature=965.567 | | Etotal =948.015 grad(E)=105.240 E(BOND)=289.681 E(ANGL)=464.504 | | E(IMPR)=125.300 E(VDW )=21.176 E(CDIH)=38.931 E(NOE )=8.425 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1719.631 E(kin)=836.355 temperature=1043.055 | | Etotal =883.277 grad(E)=98.398 E(BOND)=251.829 E(ANGL)=436.197 | | E(IMPR)=123.541 E(VDW )=21.189 E(CDIH)=33.626 E(NOE )=16.896 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1734.080 E(kin)=808.236 temperature=1007.988 | | Etotal =925.844 grad(E)=108.178 E(BOND)=291.066 E(ANGL)=464.475 | | E(IMPR)=97.214 E(VDW )=20.801 E(CDIH)=34.947 E(NOE )=17.341 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1720.837 E(kin)=819.662 temperature=1022.237 | | Etotal =901.175 grad(E)=101.177 E(BOND)=313.311 E(ANGL)=408.049 | | E(IMPR)=91.940 E(VDW )=20.826 E(CDIH)=39.065 E(NOE )=27.984 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1735.009 E(kin)=777.302 temperature=969.408 | | Etotal =957.706 grad(E)=106.859 E(BOND)=350.730 E(ANGL)=429.552 | | E(IMPR)=87.550 E(VDW )=21.273 E(CDIH)=40.356 E(NOE )=28.246 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1748.082 E(kin)=776.621 temperature=968.559 | | Etotal =971.461 grad(E)=108.847 E(BOND)=344.300 E(ANGL)=416.282 | | E(IMPR)=124.200 E(VDW )=21.962 E(CDIH)=44.412 E(NOE )=20.305 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1736.864 E(kin)=787.976 temperature=982.720 | | Etotal =948.888 grad(E)=109.831 E(BOND)=303.255 E(ANGL)=445.161 | | E(IMPR)=122.531 E(VDW )=22.206 E(CDIH)=39.771 E(NOE )=15.965 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1708.582 E(kin)=784.157 temperature=977.957 | | Etotal =924.425 grad(E)=100.935 E(BOND)=332.626 E(ANGL)=418.487 | | E(IMPR)=101.942 E(VDW )=23.355 E(CDIH)=33.572 E(NOE )=14.443 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1709.668 E(kin)=791.834 temperature=987.532 | | Etotal =917.833 grad(E)=106.925 E(BOND)=300.261 E(ANGL)=429.725 | | E(IMPR)=114.511 E(VDW )=24.955 E(CDIH)=32.288 E(NOE )=16.094 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1727.377 E(kin)=798.808 temperature=996.229 | | Etotal =928.570 grad(E)=106.550 E(BOND)=288.012 E(ANGL)=457.508 | | E(IMPR)=112.596 E(VDW )=25.015 E(CDIH)=31.330 E(NOE )=14.108 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1739.336 E(kin)=767.581 temperature=957.285 | | Etotal =971.754 grad(E)=106.951 E(BOND)=265.234 E(ANGL)=492.079 | | E(IMPR)=132.915 E(VDW )=26.536 E(CDIH)=32.464 E(NOE )=22.526 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1727.818 E(kin)=751.419 temperature=937.129 | | Etotal =976.399 grad(E)=105.091 E(BOND)=311.647 E(ANGL)=490.249 | | E(IMPR)=98.654 E(VDW )=25.683 E(CDIH)=34.080 E(NOE )=16.086 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1741.416 E(kin)=830.032 temperature=1035.170 | | Etotal =911.384 grad(E)=103.617 E(BOND)=262.081 E(ANGL)=447.318 | | E(IMPR)=121.975 E(VDW )=24.651 E(CDIH)=34.828 E(NOE )=20.532 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1733.368 E(kin)=817.180 temperature=1019.141 | | Etotal =916.188 grad(E)=102.137 E(BOND)=301.075 E(ANGL)=391.216 | | E(IMPR)=134.489 E(VDW )=21.163 E(CDIH)=35.254 E(NOE )=32.990 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1721.789 E(kin)=812.254 temperature=1012.999 | | Etotal =909.535 grad(E)=100.813 E(BOND)=326.899 E(ANGL)=386.228 | | E(IMPR)=113.458 E(VDW )=21.127 E(CDIH)=34.446 E(NOE )=27.378 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1725.974 E(kin)=807.240 temperature=1006.746 | | Etotal =918.734 grad(E)=102.844 E(BOND)=311.195 E(ANGL)=422.161 | | E(IMPR)=107.898 E(VDW )=20.162 E(CDIH)=35.569 E(NOE )=21.749 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1710.858 E(kin)=794.250 temperature=990.545 | | Etotal =916.608 grad(E)=101.619 E(BOND)=321.850 E(ANGL)=430.063 | | E(IMPR)=91.127 E(VDW )=20.109 E(CDIH)=36.017 E(NOE )=17.443 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1724.316 E(kin)=815.385 temperature=1016.903 | | Etotal =908.931 grad(E)=103.978 E(BOND)=283.744 E(ANGL)=426.947 | | E(IMPR)=110.823 E(VDW )=20.669 E(CDIH)=41.170 E(NOE )=25.579 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1729.296 E(kin)=821.651 temperature=1024.717 | | Etotal =907.645 grad(E)=105.597 E(BOND)=259.399 E(ANGL)=441.918 | | E(IMPR)=134.463 E(VDW )=22.803 E(CDIH)=36.830 E(NOE )=12.231 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1729.509 E(kin)=818.260 temperature=1020.488 | | Etotal =911.250 grad(E)=103.526 E(BOND)=279.024 E(ANGL)=439.982 | | E(IMPR)=115.104 E(VDW )=21.374 E(CDIH)=38.491 E(NOE )=17.276 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1715.067 E(kin)=829.473 temperature=1034.473 | | Etotal =885.594 grad(E)=103.667 E(BOND)=278.341 E(ANGL)=416.847 | | E(IMPR)=122.196 E(VDW )=19.993 E(CDIH)=37.811 E(NOE )=10.406 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1723.191 E(kin)=826.223 temperature=1030.420 | | Etotal =896.968 grad(E)=104.677 E(BOND)=300.731 E(ANGL)=419.703 | | E(IMPR)=104.447 E(VDW )=19.069 E(CDIH)=37.703 E(NOE )=15.316 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1709.525 E(kin)=808.389 temperature=1008.179 | | Etotal =901.135 grad(E)=101.842 E(BOND)=308.390 E(ANGL)=415.833 | | E(IMPR)=106.053 E(VDW )=19.040 E(CDIH)=34.637 E(NOE )=17.182 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1724.131 E(kin)=762.880 temperature=951.422 | | Etotal =961.251 grad(E)=107.804 E(BOND)=303.814 E(ANGL)=448.575 | | E(IMPR)=143.836 E(VDW )=19.821 E(CDIH)=34.295 E(NOE )=10.911 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1723.422 E(kin)=832.322 temperature=1038.026 | | Etotal =891.100 grad(E)=104.028 E(BOND)=319.154 E(ANGL)=393.248 | | E(IMPR)=109.617 E(VDW )=18.196 E(CDIH)=30.637 E(NOE )=20.248 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1716.424 E(kin)=817.720 temperature=1019.815 | | Etotal =898.704 grad(E)=101.279 E(BOND)=330.365 E(ANGL)=410.722 | | E(IMPR)=76.593 E(VDW )=19.083 E(CDIH)=32.521 E(NOE )=29.420 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1726.306 E(kin)=774.515 temperature=965.932 | | Etotal =951.791 grad(E)=104.380 E(BOND)=321.502 E(ANGL)=436.471 | | E(IMPR)=118.386 E(VDW )=19.416 E(CDIH)=32.869 E(NOE )=23.148 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1721.435 E(kin)=805.720 temperature=1004.849 | | Etotal =915.715 grad(E)=102.180 E(BOND)=300.046 E(ANGL)=414.023 | | E(IMPR)=136.645 E(VDW )=19.297 E(CDIH)=23.735 E(NOE )=21.968 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1702.529 E(kin)=818.465 temperature=1020.744 | | Etotal =884.064 grad(E)=98.526 E(BOND)=310.542 E(ANGL)=409.832 | | E(IMPR)=102.989 E(VDW )=19.563 E(CDIH)=24.870 E(NOE )=16.268 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1703.503 E(kin)=776.681 temperature=968.634 | | Etotal =926.822 grad(E)=96.822 E(BOND)=315.400 E(ANGL)=428.191 | | E(IMPR)=111.933 E(VDW )=19.812 E(CDIH)=28.610 E(NOE )=22.875 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1717.726 E(kin)=799.526 temperature=997.124 | | Etotal =918.200 grad(E)=98.334 E(BOND)=294.451 E(ANGL)=431.540 | | E(IMPR)=123.791 E(VDW )=19.581 E(CDIH)=28.409 E(NOE )=20.428 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1723.454 E(kin)=812.964 temperature=1013.884 | | Etotal =910.490 grad(E)=100.493 E(BOND)=331.646 E(ANGL)=414.763 | | E(IMPR)=94.208 E(VDW )=19.573 E(CDIH)=24.252 E(NOE )=26.049 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1701.679 E(kin)=804.324 temperature=1003.108 | | Etotal =897.355 grad(E)=98.104 E(BOND)=321.706 E(ANGL)=408.922 | | E(IMPR)=98.629 E(VDW )=20.824 E(CDIH)=28.081 E(NOE )=19.192 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1717.179 E(kin)=812.699 temperature=1013.553 | | Etotal =904.481 grad(E)=101.980 E(BOND)=353.317 E(ANGL)=383.206 | | E(IMPR)=105.726 E(VDW )=20.707 E(CDIH)=28.905 E(NOE )=12.620 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1704.159 E(kin)=796.109 temperature=992.863 | | Etotal =908.050 grad(E)=100.518 E(BOND)=280.899 E(ANGL)=457.655 | | E(IMPR)=97.606 E(VDW )=18.808 E(CDIH)=34.063 E(NOE )=19.020 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1708.140 E(kin)=804.267 temperature=1003.037 | | Etotal =903.874 grad(E)=97.791 E(BOND)=305.005 E(ANGL)=412.488 | | E(IMPR)=114.266 E(VDW )=17.738 E(CDIH)=29.527 E(NOE )=24.849 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1734.570 E(kin)=767.779 temperature=957.531 | | Etotal =966.792 grad(E)=104.099 E(BOND)=330.286 E(ANGL)=441.978 | | E(IMPR)=110.319 E(VDW )=18.044 E(CDIH)=38.662 E(NOE )=27.503 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1710.147 E(kin)=806.562 temperature=1005.900 | | Etotal =903.585 grad(E)=99.194 E(BOND)=296.200 E(ANGL)=420.783 | | E(IMPR)=105.362 E(VDW )=17.383 E(CDIH)=43.358 E(NOE )=20.499 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1727.706 E(kin)=783.472 temperature=977.103 | | Etotal =944.234 grad(E)=101.397 E(BOND)=305.530 E(ANGL)=419.529 | | E(IMPR)=132.890 E(VDW )=17.617 E(CDIH)=46.631 E(NOE )=22.038 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1732.134 E(kin)=755.598 temperature=942.340 | | Etotal =976.536 grad(E)=105.279 E(BOND)=374.742 E(ANGL)=413.046 | | E(IMPR)=112.107 E(VDW )=19.064 E(CDIH)=39.962 E(NOE )=17.616 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1703.064 E(kin)=790.071 temperature=985.333 | | Etotal =912.993 grad(E)=100.948 E(BOND)=317.103 E(ANGL)=405.845 | | E(IMPR)=121.983 E(VDW )=18.137 E(CDIH)=36.273 E(NOE )=13.652 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1727.342 E(kin)=768.119 temperature=957.956 | | Etotal =959.223 grad(E)=107.722 E(BOND)=334.639 E(ANGL)=413.585 | | E(IMPR)=139.490 E(VDW )=19.072 E(CDIH)=35.885 E(NOE )=16.552 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1715.328 E(kin)=857.441 temperature=1069.353 | | Etotal =857.887 grad(E)=101.593 E(BOND)=297.580 E(ANGL)=366.138 | | E(IMPR)=137.174 E(VDW )=18.361 E(CDIH)=27.939 E(NOE )=10.694 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1705.093 E(kin)=868.423 temperature=1083.050 | | Etotal =836.669 grad(E)=95.614 E(BOND)=300.398 E(ANGL)=371.181 | | E(IMPR)=107.225 E(VDW )=19.528 E(CDIH)=24.037 E(NOE )=14.300 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1718.101 E(kin)=837.091 temperature=1043.974 | | Etotal =881.010 grad(E)=98.823 E(BOND)=271.130 E(ANGL)=437.906 | | E(IMPR)=96.577 E(VDW )=21.487 E(CDIH)=29.344 E(NOE )=24.566 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1720.703 E(kin)=789.165 temperature=984.203 | | Etotal =931.538 grad(E)=99.611 E(BOND)=333.505 E(ANGL)=378.768 | | E(IMPR)=140.350 E(VDW )=22.578 E(CDIH)=33.152 E(NOE )=23.185 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1704.119 E(kin)=774.546 temperature=965.971 | | Etotal =929.573 grad(E)=98.668 E(BOND)=310.934 E(ANGL)=427.995 | | E(IMPR)=116.432 E(VDW )=22.281 E(CDIH)=32.798 E(NOE )=19.132 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1746.889 E(kin)=779.399 temperature=972.024 | | Etotal =967.490 grad(E)=102.228 E(BOND)=318.797 E(ANGL)=441.418 | | E(IMPR)=119.665 E(VDW )=21.074 E(CDIH)=38.067 E(NOE )=28.469 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1736.015 E(kin)=822.198 temperature=1025.401 | | Etotal =913.817 grad(E)=97.882 E(BOND)=304.522 E(ANGL)=422.564 | | E(IMPR)=93.218 E(VDW )=20.797 E(CDIH)=44.908 E(NOE )=27.808 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1730.685 E(kin)=821.884 temperature=1025.009 | | Etotal =908.801 grad(E)=100.296 E(BOND)=327.371 E(ANGL)=392.960 | | E(IMPR)=114.990 E(VDW )=18.135 E(CDIH)=39.349 E(NOE )=15.996 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1721.710 E(kin)=797.283 temperature=994.327 | | Etotal =924.427 grad(E)=105.383 E(BOND)=306.431 E(ANGL)=408.919 | | E(IMPR)=133.197 E(VDW )=16.118 E(CDIH)=32.804 E(NOE )=26.958 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1713.211 E(kin)=818.979 temperature=1021.385 | | Etotal =894.232 grad(E)=101.199 E(BOND)=280.905 E(ANGL)=439.032 | | E(IMPR)=108.308 E(VDW )=15.570 E(CDIH)=34.245 E(NOE )=16.172 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1718.416 E(kin)=809.947 temperature=1010.121 | | Etotal =908.469 grad(E)=100.628 E(BOND)=322.602 E(ANGL)=400.896 | | E(IMPR)=120.004 E(VDW )=16.101 E(CDIH)=35.613 E(NOE )=13.253 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1721.473 E(kin)=757.427 temperature=944.621 | | Etotal =964.046 grad(E)=101.094 E(BOND)=347.648 E(ANGL)=445.882 | | E(IMPR)=97.391 E(VDW )=16.366 E(CDIH)=42.326 E(NOE )=14.433 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1725.949 E(kin)=820.007 temperature=1022.667 | | Etotal =905.942 grad(E)=105.014 E(BOND)=324.015 E(ANGL)=421.133 | | E(IMPR)=85.493 E(VDW )=15.406 E(CDIH)=32.528 E(NOE )=27.367 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1736.385 E(kin)=803.983 temperature=1002.683 | | Etotal =932.403 grad(E)=105.037 E(BOND)=285.888 E(ANGL)=452.471 | | E(IMPR)=119.901 E(VDW )=16.989 E(CDIH)=32.999 E(NOE )=24.155 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1709.951 E(kin)=796.015 temperature=992.746 | | Etotal =913.936 grad(E)=101.384 E(BOND)=300.808 E(ANGL)=428.742 | | E(IMPR)=108.131 E(VDW )=17.917 E(CDIH)=36.783 E(NOE )=21.555 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1711.480 E(kin)=844.002 temperature=1052.592 | | Etotal =867.478 grad(E)=97.854 E(BOND)=281.105 E(ANGL)=430.200 | | E(IMPR)=82.372 E(VDW )=17.637 E(CDIH)=41.483 E(NOE )=14.681 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1713.916 E(kin)=776.743 temperature=968.711 | | Etotal =937.173 grad(E)=101.276 E(BOND)=312.443 E(ANGL)=429.666 | | E(IMPR)=125.133 E(VDW )=18.509 E(CDIH)=35.339 E(NOE )=16.083 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1698.614 E(kin)=797.311 temperature=994.362 | | Etotal =901.304 grad(E)=102.773 E(BOND)=300.952 E(ANGL)=411.858 | | E(IMPR)=128.152 E(VDW )=18.694 E(CDIH)=33.097 E(NOE )=8.550 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1715.885 E(kin)=837.253 temperature=1044.176 | | Etotal =878.632 grad(E)=98.885 E(BOND)=284.014 E(ANGL)=410.082 | | E(IMPR)=115.487 E(VDW )=19.665 E(CDIH)=31.408 E(NOE )=17.976 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1719.186 E(kin)=777.195 temperature=969.274 | | Etotal =941.992 grad(E)=102.377 E(BOND)=319.754 E(ANGL)=447.610 | | E(IMPR)=107.497 E(VDW )=19.419 E(CDIH)=36.753 E(NOE )=10.959 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1728.073 E(kin)=774.795 temperature=966.282 | | Etotal =953.278 grad(E)=102.991 E(BOND)=370.862 E(ANGL)=398.717 | | E(IMPR)=116.196 E(VDW )=19.241 E(CDIH)=36.503 E(NOE )=11.760 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1747.352 E(kin)=782.840 temperature=976.315 | | Etotal =964.512 grad(E)=105.241 E(BOND)=310.717 E(ANGL)=457.794 | | E(IMPR)=117.694 E(VDW )=21.174 E(CDIH)=32.501 E(NOE )=24.633 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2987.754 E(kin)=826.487 temperature=1030.749 | | Etotal =2161.267 grad(E)=113.469 E(BOND)=323.258 E(ANGL)=415.408 | | E(IMPR)=95.581 E(VDW )=15.913 E(CDIH)=1289.281 E(NOE )=21.827 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1576.796 E(kin)=768.663 temperature=958.634 | | Etotal =808.133 grad(E)=73.367 E(BOND)=199.406 E(ANGL)=354.297 | | E(IMPR)=79.631 E(VDW )=17.886 E(CDIH)=72.871 E(NOE )=84.043 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00909 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1583.216 E(kin)=768.663 temperature=958.634 | | Etotal =814.553 grad(E)=73.367 E(BOND)=199.406 E(ANGL)=354.297 | | E(IMPR)=79.631 E(VDW )=24.306 E(CDIH)=72.871 E(NOE )=84.043 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1528.734 E(kin)=688.754 temperature=858.976 | | Etotal =839.980 grad(E)=75.161 E(BOND)=201.544 E(ANGL)=391.645 | | E(IMPR)=92.843 E(VDW )=17.989 E(CDIH)=13.168 E(NOE )=122.790 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.954418 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1535.039 E(kin)=688.754 temperature=858.976 | | Etotal =846.285 grad(E)=75.160 E(BOND)=201.544 E(ANGL)=391.645 | | E(IMPR)=92.843 E(VDW )=24.293 E(CDIH)=13.168 E(NOE )=122.790 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1428.050 E(kin)=683.687 temperature=852.656 | | Etotal =744.363 grad(E)=70.417 E(BOND)=215.106 E(ANGL)=325.238 | | E(IMPR)=58.023 E(VDW )=28.460 E(CDIH)=60.948 E(NOE )=56.588 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00313 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1438.051 E(kin)=683.687 temperature=852.656 | | Etotal =754.364 grad(E)=70.417 E(BOND)=215.106 E(ANGL)=325.238 | | E(IMPR)=58.023 E(VDW )=38.462 E(CDIH)=60.948 E(NOE )=56.588 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1340.427 E(kin)=642.024 temperature=800.697 | | Etotal =698.403 grad(E)=72.703 E(BOND)=190.697 E(ANGL)=293.202 | | E(IMPR)=81.134 E(VDW )=11.798 E(CDIH)=8.548 E(NOE )=113.024 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00087 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1343.714 E(kin)=642.024 temperature=800.697 | | Etotal =701.689 grad(E)=72.705 E(BOND)=190.697 E(ANGL)=293.202 | | E(IMPR)=81.134 E(VDW )=15.085 E(CDIH)=8.548 E(NOE )=113.024 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1332.324 E(kin)=594.011 temperature=740.818 | | Etotal =738.313 grad(E)=73.411 E(BOND)=215.254 E(ANGL)=275.804 | | E(IMPR)=91.203 E(VDW )=23.294 E(CDIH)=29.809 E(NOE )=102.948 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987757 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1339.623 E(kin)=594.011 temperature=740.818 | | Etotal =745.612 grad(E)=73.418 E(BOND)=215.254 E(ANGL)=275.804 | | E(IMPR)=91.203 E(VDW )=30.593 E(CDIH)=29.809 E(NOE )=102.948 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1276.614 E(kin)=590.096 temperature=735.935 | | Etotal =686.518 grad(E)=72.626 E(BOND)=206.503 E(ANGL)=268.882 | | E(IMPR)=71.381 E(VDW )=32.451 E(CDIH)=7.392 E(NOE )=99.909 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05134 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1287.231 E(kin)=590.096 temperature=735.935 | | Etotal =697.135 grad(E)=72.635 E(BOND)=206.503 E(ANGL)=268.882 | | E(IMPR)=71.381 E(VDW )=43.067 E(CDIH)=7.392 E(NOE )=99.909 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1210.226 E(kin)=494.991 temperature=617.326 | | Etotal =715.235 grad(E)=75.274 E(BOND)=193.793 E(ANGL)=291.478 | | E(IMPR)=64.622 E(VDW )=23.149 E(CDIH)=34.411 E(NOE )=107.781 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.949732 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1216.749 E(kin)=494.991 temperature=617.326 | | Etotal =721.757 grad(E)=75.275 E(BOND)=193.793 E(ANGL)=291.478 | | E(IMPR)=64.622 E(VDW )=29.671 E(CDIH)=34.411 E(NOE )=107.781 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1103.005 E(kin)=460.585 temperature=574.416 | | Etotal =642.420 grad(E)=71.213 E(BOND)=172.977 E(ANGL)=276.162 | | E(IMPR)=68.721 E(VDW )=32.783 E(CDIH)=31.073 E(NOE )=60.703 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.957360 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1112.574 E(kin)=460.585 temperature=574.416 | | Etotal =651.989 grad(E)=71.227 E(BOND)=172.977 E(ANGL)=276.162 | | E(IMPR)=68.721 E(VDW )=42.352 E(CDIH)=31.073 E(NOE )=60.703 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=994.646 E(kin)=431.590 temperature=538.255 | | Etotal =563.057 grad(E)=65.818 E(BOND)=150.465 E(ANGL)=239.731 | | E(IMPR)=51.194 E(VDW )=23.298 E(CDIH)=18.516 E(NOE )=79.852 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978645 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=999.577 E(kin)=431.590 temperature=538.255 | | Etotal =567.987 grad(E)=65.825 E(BOND)=150.465 E(ANGL)=239.731 | | E(IMPR)=51.194 E(VDW )=28.229 E(CDIH)=18.516 E(NOE )=79.852 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=913.266 E(kin)=392.147 temperature=489.064 | | Etotal =521.120 grad(E)=62.293 E(BOND)=127.917 E(ANGL)=213.929 | | E(IMPR)=67.791 E(VDW )=28.963 E(CDIH)=18.320 E(NOE )=64.200 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978127 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=919.635 E(kin)=392.147 temperature=489.064 | | Etotal =527.488 grad(E)=62.305 E(BOND)=127.917 E(ANGL)=213.929 | | E(IMPR)=67.791 E(VDW )=35.332 E(CDIH)=18.320 E(NOE )=64.200 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=831.514 E(kin)=356.862 temperature=445.059 | | Etotal =474.652 grad(E)=62.021 E(BOND)=123.089 E(ANGL)=186.581 | | E(IMPR)=50.179 E(VDW )=25.840 E(CDIH)=12.158 E(NOE )=76.805 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989020 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=836.401 E(kin)=356.862 temperature=445.059 | | Etotal =479.538 grad(E)=62.029 E(BOND)=123.089 E(ANGL)=186.581 | | E(IMPR)=50.179 E(VDW )=30.726 E(CDIH)=12.158 E(NOE )=76.805 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=734.835 E(kin)=334.296 temperature=416.915 | | Etotal =400.539 grad(E)=56.649 E(BOND)=109.836 E(ANGL)=160.279 | | E(IMPR)=37.591 E(VDW )=29.589 E(CDIH)=20.286 E(NOE )=42.958 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04229 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=739.821 E(kin)=334.296 temperature=416.915 | | Etotal =405.525 grad(E)=56.630 E(BOND)=109.836 E(ANGL)=160.279 | | E(IMPR)=37.591 E(VDW )=34.575 E(CDIH)=20.286 E(NOE )=42.958 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=683.737 E(kin)=283.906 temperature=354.072 | | Etotal =399.831 grad(E)=56.231 E(BOND)=105.403 E(ANGL)=146.746 | | E(IMPR)=35.083 E(VDW )=20.827 E(CDIH)=10.050 E(NOE )=81.723 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01164 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=686.383 E(kin)=283.906 temperature=354.072 | | Etotal =402.476 grad(E)=56.232 E(BOND)=105.403 E(ANGL)=146.746 | | E(IMPR)=35.083 E(VDW )=23.472 E(CDIH)=10.050 E(NOE )=81.723 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=590.959 E(kin)=250.840 temperature=312.834 | | Etotal =340.119 grad(E)=53.563 E(BOND)=81.129 E(ANGL)=131.841 | | E(IMPR)=35.765 E(VDW )=21.256 E(CDIH)=13.769 E(NOE )=56.359 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04278 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=592.409 E(kin)=250.840 temperature=312.834 | | Etotal =341.569 grad(E)=53.596 E(BOND)=81.129 E(ANGL)=131.841 | | E(IMPR)=35.765 E(VDW )=22.706 E(CDIH)=13.769 E(NOE )=56.359 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=505.856 E(kin)=206.529 temperature=257.572 | | Etotal =299.327 grad(E)=51.084 E(BOND)=66.610 E(ANGL)=110.984 | | E(IMPR)=35.778 E(VDW )=10.035 E(CDIH)=8.325 E(NOE )=67.594 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03029 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=505.784 E(kin)=206.529 temperature=257.572 | | Etotal =299.255 grad(E)=51.113 E(BOND)=66.610 E(ANGL)=110.984 | | E(IMPR)=35.778 E(VDW )=9.963 E(CDIH)=8.325 E(NOE )=67.594 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=423.838 E(kin)=152.738 temperature=190.486 | | Etotal =271.100 grad(E)=44.646 E(BOND)=68.169 E(ANGL)=91.874 | | E(IMPR)=26.542 E(VDW )=12.490 E(CDIH)=9.102 E(NOE )=62.923 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952431 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=422.965 E(kin)=152.738 temperature=190.486 | | Etotal =270.227 grad(E)=44.642 E(BOND)=68.169 E(ANGL)=91.874 | | E(IMPR)=26.542 E(VDW )=11.617 E(CDIH)=9.102 E(NOE )=62.923 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.797 E(kin)=116.436 temperature=145.212 | | Etotal =227.361 grad(E)=42.117 E(BOND)=53.114 E(ANGL)=74.598 | | E(IMPR)=20.208 E(VDW )=6.434 E(CDIH)=11.084 E(NOE )=61.924 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968081 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=343.038 E(kin)=116.436 temperature=145.212 | | Etotal =226.603 grad(E)=42.122 E(BOND)=53.114 E(ANGL)=74.598 | | E(IMPR)=20.208 E(VDW )=5.676 E(CDIH)=11.084 E(NOE )=61.924 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=265.383 E(kin)=78.471 temperature=97.864 | | Etotal =186.912 grad(E)=35.926 E(BOND)=35.967 E(ANGL)=60.012 | | E(IMPR)=18.443 E(VDW )=6.460 E(CDIH)=14.144 E(NOE )=51.888 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978644 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =133.390 grad(E)=3.192 E(BOND)=6.054 E(ANGL)=22.041 | | E(IMPR)=5.860 E(VDW )=32.990 E(CDIH)=13.670 E(NOE )=52.773 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =126.946 grad(E)=1.695 E(BOND)=5.189 E(ANGL)=23.547 | | E(IMPR)=4.140 E(VDW )=28.264 E(CDIH)=12.029 E(NOE )=53.777 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =124.187 grad(E)=1.665 E(BOND)=4.770 E(ANGL)=23.823 | | E(IMPR)=3.991 E(VDW )=26.767 E(CDIH)=10.750 E(NOE )=54.086 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =122.285 grad(E)=1.107 E(BOND)=4.579 E(ANGL)=23.410 | | E(IMPR)=3.941 E(VDW )=24.387 E(CDIH)=11.098 E(NOE )=54.870 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =120.939 grad(E)=1.228 E(BOND)=4.279 E(ANGL)=22.499 | | E(IMPR)=3.717 E(VDW )=24.362 E(CDIH)=11.491 E(NOE )=54.591 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =119.643 grad(E)=1.085 E(BOND)=4.383 E(ANGL)=21.458 | | E(IMPR)=3.652 E(VDW )=23.387 E(CDIH)=11.680 E(NOE )=55.084 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =118.373 grad(E)=1.027 E(BOND)=4.075 E(ANGL)=20.640 | | E(IMPR)=3.524 E(VDW )=21.969 E(CDIH)=12.323 E(NOE )=55.843 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =117.613 grad(E)=1.012 E(BOND)=4.112 E(ANGL)=20.011 | | E(IMPR)=3.367 E(VDW )=21.809 E(CDIH)=12.488 E(NOE )=55.825 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =116.984 grad(E)=0.885 E(BOND)=4.096 E(ANGL)=20.161 | | E(IMPR)=3.285 E(VDW )=21.952 E(CDIH)=12.404 E(NOE )=55.086 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =116.384 grad(E)=0.930 E(BOND)=4.156 E(ANGL)=20.127 | | E(IMPR)=3.338 E(VDW )=21.573 E(CDIH)=12.238 E(NOE )=54.951 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =115.753 grad(E)=0.970 E(BOND)=4.166 E(ANGL)=20.431 | | E(IMPR)=3.215 E(VDW )=21.079 E(CDIH)=11.684 E(NOE )=55.178 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =115.063 grad(E)=0.847 E(BOND)=4.156 E(ANGL)=20.430 | | E(IMPR)=3.260 E(VDW )=20.677 E(CDIH)=11.773 E(NOE )=54.767 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.530 grad(E)=0.763 E(BOND)=4.081 E(ANGL)=19.934 | | E(IMPR)=3.311 E(VDW )=20.860 E(CDIH)=12.436 E(NOE )=53.908 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =114.114 grad(E)=0.658 E(BOND)=3.946 E(ANGL)=19.868 | | E(IMPR)=3.329 E(VDW )=20.323 E(CDIH)=12.558 E(NOE )=54.090 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0001 ----------------------- | Etotal =113.829 grad(E)=0.603 E(BOND)=4.057 E(ANGL)=19.889 | | E(IMPR)=3.280 E(VDW )=20.013 E(CDIH)=12.080 E(NOE )=54.511 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.554 grad(E)=0.637 E(BOND)=4.036 E(ANGL)=19.769 | | E(IMPR)=3.347 E(VDW )=19.705 E(CDIH)=11.963 E(NOE )=54.733 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =113.355 grad(E)=0.487 E(BOND)=3.992 E(ANGL)=19.768 | | E(IMPR)=3.352 E(VDW )=19.436 E(CDIH)=12.002 E(NOE )=54.805 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =113.167 grad(E)=0.492 E(BOND)=3.970 E(ANGL)=19.747 | | E(IMPR)=3.277 E(VDW )=19.287 E(CDIH)=11.893 E(NOE )=54.993 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =112.980 grad(E)=0.412 E(BOND)=3.883 E(ANGL)=19.731 | | E(IMPR)=3.203 E(VDW )=18.987 E(CDIH)=11.695 E(NOE )=55.481 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =112.818 grad(E)=0.358 E(BOND)=3.844 E(ANGL)=19.654 | | E(IMPR)=3.242 E(VDW )=18.748 E(CDIH)=11.410 E(NOE )=55.920 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.706 grad(E)=0.294 E(BOND)=3.850 E(ANGL)=19.529 | | E(IMPR)=3.163 E(VDW )=18.534 E(CDIH)=11.111 E(NOE )=56.521 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =112.650 grad(E)=0.189 E(BOND)=3.822 E(ANGL)=19.429 | | E(IMPR)=3.133 E(VDW )=18.523 E(CDIH)=11.104 E(NOE )=56.639 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =112.542 grad(E)=0.376 E(BOND)=3.850 E(ANGL)=19.440 | | E(IMPR)=3.149 E(VDW )=18.355 E(CDIH)=11.464 E(NOE )=56.284 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =112.433 grad(E)=0.391 E(BOND)=3.842 E(ANGL)=19.298 | | E(IMPR)=3.192 E(VDW )=18.344 E(CDIH)=11.482 E(NOE )=56.275 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =112.320 grad(E)=0.333 E(BOND)=3.888 E(ANGL)=19.173 | | E(IMPR)=3.202 E(VDW )=18.145 E(CDIH)=11.363 E(NOE )=56.549 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =112.237 grad(E)=0.312 E(BOND)=3.811 E(ANGL)=19.015 | | E(IMPR)=3.163 E(VDW )=17.936 E(CDIH)=11.372 E(NOE )=56.941 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =112.158 grad(E)=0.280 E(BOND)=3.821 E(ANGL)=19.020 | | E(IMPR)=3.146 E(VDW )=17.812 E(CDIH)=11.404 E(NOE )=56.954 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =112.093 grad(E)=0.297 E(BOND)=3.804 E(ANGL)=19.031 | | E(IMPR)=3.105 E(VDW )=17.729 E(CDIH)=11.502 E(NOE )=56.922 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =112.012 grad(E)=0.333 E(BOND)=3.781 E(ANGL)=18.915 | | E(IMPR)=3.156 E(VDW )=17.706 E(CDIH)=11.599 E(NOE )=56.855 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =111.892 grad(E)=0.382 E(BOND)=3.783 E(ANGL)=18.889 | | E(IMPR)=3.158 E(VDW )=17.536 E(CDIH)=11.300 E(NOE )=57.226 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =111.803 grad(E)=0.403 E(BOND)=3.784 E(ANGL)=18.948 | | E(IMPR)=3.180 E(VDW )=17.315 E(CDIH)=11.161 E(NOE )=57.415 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =111.635 grad(E)=0.590 E(BOND)=3.725 E(ANGL)=19.023 | | E(IMPR)=3.123 E(VDW )=16.957 E(CDIH)=11.312 E(NOE )=57.495 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =111.515 grad(E)=0.413 E(BOND)=3.731 E(ANGL)=18.963 | | E(IMPR)=3.175 E(VDW )=16.718 E(CDIH)=11.223 E(NOE )=57.705 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =111.417 grad(E)=0.348 E(BOND)=3.652 E(ANGL)=18.822 | | E(IMPR)=3.179 E(VDW )=16.602 E(CDIH)=11.355 E(NOE )=57.806 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =111.272 grad(E)=0.405 E(BOND)=3.628 E(ANGL)=18.600 | | E(IMPR)=3.154 E(VDW )=16.578 E(CDIH)=11.385 E(NOE )=57.927 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =111.188 grad(E)=0.291 E(BOND)=3.674 E(ANGL)=18.448 | | E(IMPR)=3.146 E(VDW )=16.631 E(CDIH)=11.297 E(NOE )=57.992 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =111.079 grad(E)=0.346 E(BOND)=3.675 E(ANGL)=18.444 | | E(IMPR)=3.179 E(VDW )=16.632 E(CDIH)=11.215 E(NOE )=57.934 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =110.967 grad(E)=0.426 E(BOND)=3.640 E(ANGL)=18.566 | | E(IMPR)=3.155 E(VDW )=16.542 E(CDIH)=11.121 E(NOE )=57.942 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =110.867 grad(E)=0.301 E(BOND)=3.678 E(ANGL)=18.553 | | E(IMPR)=3.212 E(VDW )=16.581 E(CDIH)=10.930 E(NOE )=57.914 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.797 grad(E)=0.267 E(BOND)=3.687 E(ANGL)=18.516 | | E(IMPR)=3.188 E(VDW )=16.483 E(CDIH)=10.910 E(NOE )=58.013 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R= 6.099 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.099 E(NOE)= 42.453 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.846505E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.293 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.772 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.165 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.597 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.732 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.73161 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.368176E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.495 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.495068 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.383 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.382614 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_1.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_1.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.122410404E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.51849 -0.17718 0.04842 ang. mom. [amu A/ps] : -10427.82625 -4436.23777 29385.34390 kin. ener. [Kcal/mol] : 9.72654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1565.534 E(kin)=786.006 temperature=980.263 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1997.777 E(kin)=826.481 temperature=1030.742 | | Etotal =1171.296 grad(E)=63.216 E(BOND)=237.021 E(ANGL)=368.526 | | E(IMPR)=105.215 E(VDW )=12.352 E(CDIH)=150.174 E(NOE )=298.008 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1921.932 E(kin)=843.327 temperature=1051.751 | | Etotal =1078.605 grad(E)=61.467 E(BOND)=234.777 E(ANGL)=329.080 | | E(IMPR)=97.086 E(VDW )=12.747 E(CDIH)=98.176 E(NOE )=306.739 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1815.497 E(kin)=820.246 temperature=1022.965 | | Etotal =995.251 grad(E)=62.000 E(BOND)=228.716 E(ANGL)=351.666 | | E(IMPR)=100.721 E(VDW )=13.343 E(CDIH)=87.149 E(NOE )=213.656 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1753.185 E(kin)=806.760 temperature=1006.147 | | Etotal =946.425 grad(E)=61.507 E(BOND)=230.757 E(ANGL)=321.795 | | E(IMPR)=96.173 E(VDW )=15.568 E(CDIH)=85.478 E(NOE )=196.654 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1710.643 E(kin)=815.292 temperature=1016.787 | | Etotal =895.351 grad(E)=59.611 E(BOND)=201.890 E(ANGL)=338.753 | | E(IMPR)=73.272 E(VDW )=14.859 E(CDIH)=90.668 E(NOE )=175.908 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1695.495 E(kin)=807.929 temperature=1007.604 | | Etotal =887.566 grad(E)=56.472 E(BOND)=201.559 E(ANGL)=350.811 | | E(IMPR)=80.272 E(VDW )=17.474 E(CDIH)=85.570 E(NOE )=151.880 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1723.578 E(kin)=774.758 temperature=966.236 | | Etotal =948.820 grad(E)=59.273 E(BOND)=213.808 E(ANGL)=381.367 | | E(IMPR)=103.271 E(VDW )=20.972 E(CDIH)=77.057 E(NOE )=152.344 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1727.170 E(kin)=806.278 temperature=1005.545 | | Etotal =920.893 grad(E)=57.537 E(BOND)=230.691 E(ANGL)=365.911 | | E(IMPR)=77.987 E(VDW )=23.391 E(CDIH)=78.680 E(NOE )=144.232 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1745.353 E(kin)=824.574 temperature=1028.364 | | Etotal =920.778 grad(E)=56.702 E(BOND)=181.844 E(ANGL)=399.237 | | E(IMPR)=86.805 E(VDW )=24.557 E(CDIH)=75.109 E(NOE )=153.227 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1624.549 E(kin)=847.116 temperature=1056.476 | | Etotal =777.433 grad(E)=55.974 E(BOND)=199.475 E(ANGL)=295.630 | | E(IMPR)=75.208 E(VDW )=24.831 E(CDIH)=54.000 E(NOE )=128.289 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1520.043 E(kin)=810.079 temperature=1010.286 | | Etotal =709.964 grad(E)=55.578 E(BOND)=212.593 E(ANGL)=292.492 | | E(IMPR)=85.317 E(VDW )=23.799 E(CDIH)=51.135 E(NOE )=44.628 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1524.485 E(kin)=771.362 temperature=962.000 | | Etotal =753.124 grad(E)=56.514 E(BOND)=181.995 E(ANGL)=371.185 | | E(IMPR)=76.108 E(VDW )=25.074 E(CDIH)=58.363 E(NOE )=40.399 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1505.866 E(kin)=818.555 temperature=1020.856 | | Etotal =687.312 grad(E)=52.017 E(BOND)=181.650 E(ANGL)=325.668 | | E(IMPR)=69.416 E(VDW )=22.521 E(CDIH)=57.471 E(NOE )=30.586 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1554.756 E(kin)=797.470 temperature=994.561 | | Etotal =757.285 grad(E)=57.232 E(BOND)=206.904 E(ANGL)=321.999 | | E(IMPR)=114.068 E(VDW )=21.868 E(CDIH)=60.502 E(NOE )=31.945 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1531.389 E(kin)=821.421 temperature=1024.431 | | Etotal =709.968 grad(E)=57.260 E(BOND)=197.526 E(ANGL)=327.546 | | E(IMPR)=73.511 E(VDW )=23.808 E(CDIH)=54.380 E(NOE )=33.197 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1537.800 E(kin)=786.406 temperature=980.762 | | Etotal =751.395 grad(E)=56.767 E(BOND)=198.100 E(ANGL)=371.472 | | E(IMPR)=60.261 E(VDW )=25.797 E(CDIH)=62.893 E(NOE )=32.871 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1500.481 E(kin)=807.825 temperature=1007.475 | | Etotal =692.655 grad(E)=56.063 E(BOND)=209.455 E(ANGL)=320.880 | | E(IMPR)=69.947 E(VDW )=27.545 E(CDIH)=25.233 E(NOE )=39.595 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1508.447 E(kin)=778.478 temperature=970.875 | | Etotal =729.969 grad(E)=54.102 E(BOND)=191.587 E(ANGL)=342.575 | | E(IMPR)=85.419 E(VDW )=32.921 E(CDIH)=35.869 E(NOE )=41.599 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1539.555 E(kin)=798.481 temperature=995.821 | | Etotal =741.074 grad(E)=55.785 E(BOND)=208.452 E(ANGL)=330.271 | | E(IMPR)=82.939 E(VDW )=34.464 E(CDIH)=48.601 E(NOE )=36.347 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1521.343 E(kin)=834.637 temperature=1040.913 | | Etotal =686.706 grad(E)=54.195 E(BOND)=188.784 E(ANGL)=319.943 | | E(IMPR)=77.580 E(VDW )=30.439 E(CDIH)=41.743 E(NOE )=28.216 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1548.089 E(kin)=850.875 temperature=1061.164 | | Etotal =697.214 grad(E)=55.698 E(BOND)=188.869 E(ANGL)=330.301 | | E(IMPR)=81.771 E(VDW )=25.123 E(CDIH)=37.226 E(NOE )=33.924 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1507.818 E(kin)=781.636 temperature=974.813 | | Etotal =726.182 grad(E)=58.172 E(BOND)=201.480 E(ANGL)=337.938 | | E(IMPR)=80.075 E(VDW )=26.520 E(CDIH)=40.967 E(NOE )=39.202 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1512.840 E(kin)=774.961 temperature=966.488 | | Etotal =737.879 grad(E)=56.428 E(BOND)=223.940 E(ANGL)=334.470 | | E(IMPR)=95.869 E(VDW )=28.895 E(CDIH)=45.520 E(NOE )=9.186 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1581.284 E(kin)=735.153 temperature=916.842 | | Etotal =846.131 grad(E)=59.153 E(BOND)=223.271 E(ANGL)=400.513 | | E(IMPR)=98.213 E(VDW )=35.956 E(CDIH)=67.447 E(NOE )=20.731 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1594.424 E(kin)=837.358 temperature=1044.306 | | Etotal =757.067 grad(E)=56.695 E(BOND)=209.759 E(ANGL)=316.863 | | E(IMPR)=79.425 E(VDW )=36.580 E(CDIH)=79.129 E(NOE )=35.311 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1581.365 E(kin)=776.453 temperature=968.349 | | Etotal =804.912 grad(E)=58.625 E(BOND)=200.804 E(ANGL)=377.719 | | E(IMPR)=94.494 E(VDW )=33.287 E(CDIH)=80.106 E(NOE )=18.502 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1578.456 E(kin)=781.860 temperature=975.092 | | Etotal =796.596 grad(E)=58.203 E(BOND)=232.047 E(ANGL)=337.419 | | E(IMPR)=76.176 E(VDW )=32.464 E(CDIH)=93.531 E(NOE )=24.959 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1579.117 E(kin)=772.739 temperature=963.718 | | Etotal =806.378 grad(E)=57.846 E(BOND)=207.512 E(ANGL)=383.829 | | E(IMPR)=92.595 E(VDW )=35.583 E(CDIH)=74.811 E(NOE )=12.047 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1643.437 E(kin)=836.714 temperature=1043.503 | | Etotal =806.723 grad(E)=56.865 E(BOND)=217.001 E(ANGL)=371.369 | | E(IMPR)=96.135 E(VDW )=38.168 E(CDIH)=67.874 E(NOE )=16.176 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1622.820 E(kin)=812.026 temperature=1012.714 | | Etotal =810.794 grad(E)=60.665 E(BOND)=246.796 E(ANGL)=343.633 | | E(IMPR)=85.599 E(VDW )=33.285 E(CDIH)=72.389 E(NOE )=29.091 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1603.377 E(kin)=803.009 temperature=1001.469 | | Etotal =800.368 grad(E)=59.489 E(BOND)=217.796 E(ANGL)=380.178 | | E(IMPR)=66.846 E(VDW )=30.455 E(CDIH)=55.737 E(NOE )=49.357 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1583.360 E(kin)=822.674 temperature=1025.993 | | Etotal =760.686 grad(E)=58.867 E(BOND)=208.857 E(ANGL)=382.967 | | E(IMPR)=77.807 E(VDW )=27.484 E(CDIH)=42.775 E(NOE )=20.795 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1552.923 E(kin)=785.278 temperature=979.355 | | Etotal =767.646 grad(E)=58.202 E(BOND)=206.762 E(ANGL)=384.925 | | E(IMPR)=68.841 E(VDW )=23.347 E(CDIH)=55.303 E(NOE )=28.468 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1569.303 E(kin)=821.536 temperature=1024.575 | | Etotal =747.767 grad(E)=58.251 E(BOND)=207.107 E(ANGL)=344.021 | | E(IMPR)=79.283 E(VDW )=21.248 E(CDIH)=36.900 E(NOE )=59.208 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1594.524 E(kin)=808.090 temperature=1007.805 | | Etotal =786.434 grad(E)=58.928 E(BOND)=214.900 E(ANGL)=341.771 | | E(IMPR)=71.107 E(VDW )=19.981 E(CDIH)=56.461 E(NOE )=82.215 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1606.841 E(kin)=804.071 temperature=1002.793 | | Etotal =802.769 grad(E)=59.358 E(BOND)=241.790 E(ANGL)=327.992 | | E(IMPR)=73.890 E(VDW )=19.600 E(CDIH)=57.283 E(NOE )=82.215 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1625.751 E(kin)=789.179 temperature=984.220 | | Etotal =836.572 grad(E)=58.796 E(BOND)=221.987 E(ANGL)=392.422 | | E(IMPR)=89.913 E(VDW )=18.937 E(CDIH)=30.474 E(NOE )=82.839 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1600.433 E(kin)=814.040 temperature=1015.226 | | Etotal =786.393 grad(E)=58.355 E(BOND)=210.198 E(ANGL)=372.972 | | E(IMPR)=80.630 E(VDW )=20.829 E(CDIH)=30.436 E(NOE )=71.329 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1643.339 E(kin)=798.326 temperature=995.628 | | Etotal =845.013 grad(E)=61.022 E(BOND)=249.873 E(ANGL)=350.636 | | E(IMPR)=104.645 E(VDW )=21.471 E(CDIH)=34.437 E(NOE )=83.950 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1614.680 E(kin)=856.883 temperature=1068.657 | | Etotal =757.797 grad(E)=56.544 E(BOND)=216.249 E(ANGL)=343.161 | | E(IMPR)=85.259 E(VDW )=20.809 E(CDIH)=34.863 E(NOE )=57.457 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1616.994 E(kin)=774.866 temperature=966.370 | | Etotal =842.128 grad(E)=60.114 E(BOND)=214.965 E(ANGL)=440.456 | | E(IMPR)=77.577 E(VDW )=17.451 E(CDIH)=36.812 E(NOE )=54.867 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1574.725 E(kin)=819.624 temperature=1022.190 | | Etotal =755.102 grad(E)=58.707 E(BOND)=237.100 E(ANGL)=339.630 | | E(IMPR)=85.179 E(VDW )=16.151 E(CDIH)=27.638 E(NOE )=49.404 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1572.066 E(kin)=793.213 temperature=989.252 | | Etotal =778.853 grad(E)=58.011 E(BOND)=217.212 E(ANGL)=364.883 | | E(IMPR)=76.318 E(VDW )=16.412 E(CDIH)=34.195 E(NOE )=69.834 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1616.655 E(kin)=800.909 temperature=998.849 | | Etotal =815.747 grad(E)=58.779 E(BOND)=243.334 E(ANGL)=345.386 | | E(IMPR)=123.195 E(VDW )=16.540 E(CDIH)=31.026 E(NOE )=56.266 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1573.021 E(kin)=825.143 temperature=1029.073 | | Etotal =747.878 grad(E)=57.463 E(BOND)=192.891 E(ANGL)=392.468 | | E(IMPR)=85.742 E(VDW )=16.408 E(CDIH)=34.381 E(NOE )=25.987 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1560.481 E(kin)=820.387 temperature=1023.142 | | Etotal =740.094 grad(E)=59.029 E(BOND)=253.712 E(ANGL)=335.723 | | E(IMPR)=72.040 E(VDW )=18.137 E(CDIH)=34.582 E(NOE )=25.899 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1520.670 E(kin)=792.308 temperature=988.123 | | Etotal =728.362 grad(E)=56.901 E(BOND)=216.973 E(ANGL)=347.904 | | E(IMPR)=97.489 E(VDW )=17.572 E(CDIH)=33.701 E(NOE )=14.723 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1502.177 E(kin)=791.277 temperature=986.837 | | Etotal =710.900 grad(E)=56.119 E(BOND)=241.148 E(ANGL)=320.726 | | E(IMPR)=79.294 E(VDW )=20.005 E(CDIH)=28.144 E(NOE )=21.583 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1572.426 E(kin)=796.312 temperature=993.117 | | Etotal =776.114 grad(E)=61.603 E(BOND)=207.200 E(ANGL)=419.977 | | E(IMPR)=70.848 E(VDW )=23.715 E(CDIH)=30.295 E(NOE )=24.078 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1610.559 E(kin)=763.056 temperature=951.641 | | Etotal =847.503 grad(E)=62.074 E(BOND)=250.926 E(ANGL)=416.498 | | E(IMPR)=83.130 E(VDW )=27.767 E(CDIH)=51.287 E(NOE )=17.896 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1606.718 E(kin)=840.710 temperature=1048.487 | | Etotal =766.008 grad(E)=59.393 E(BOND)=229.175 E(ANGL)=352.583 | | E(IMPR)=96.957 E(VDW )=29.100 E(CDIH)=41.183 E(NOE )=17.009 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1627.447 E(kin)=763.083 temperature=951.675 | | Etotal =864.364 grad(E)=63.270 E(BOND)=242.434 E(ANGL)=387.913 | | E(IMPR)=112.759 E(VDW )=31.782 E(CDIH)=50.690 E(NOE )=38.786 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1641.938 E(kin)=837.401 temperature=1044.360 | | Etotal =804.538 grad(E)=60.104 E(BOND)=227.955 E(ANGL)=378.105 | | E(IMPR)=96.256 E(VDW )=33.670 E(CDIH)=46.214 E(NOE )=22.336 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1644.113 E(kin)=838.437 temperature=1045.652 | | Etotal =805.676 grad(E)=61.652 E(BOND)=245.395 E(ANGL)=366.589 | | E(IMPR)=90.448 E(VDW )=33.652 E(CDIH)=48.770 E(NOE )=20.822 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1617.144 E(kin)=787.413 temperature=982.018 | | Etotal =829.730 grad(E)=62.705 E(BOND)=228.182 E(ANGL)=424.663 | | E(IMPR)=91.768 E(VDW )=30.731 E(CDIH)=41.665 E(NOE )=12.721 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1617.343 E(kin)=817.387 temperature=1019.400 | | Etotal =799.956 grad(E)=61.538 E(BOND)=242.645 E(ANGL)=392.083 | | E(IMPR)=84.447 E(VDW )=27.674 E(CDIH)=30.628 E(NOE )=22.480 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1616.847 E(kin)=785.639 temperature=979.805 | | Etotal =831.208 grad(E)=65.913 E(BOND)=271.076 E(ANGL)=390.211 | | E(IMPR)=84.095 E(VDW )=26.186 E(CDIH)=43.163 E(NOE )=16.476 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1590.221 E(kin)=778.720 temperature=971.177 | | Etotal =811.501 grad(E)=62.695 E(BOND)=270.212 E(ANGL)=373.778 | | E(IMPR)=69.022 E(VDW )=23.215 E(CDIH)=48.897 E(NOE )=26.377 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1589.000 E(kin)=801.912 temperature=1000.101 | | Etotal =787.088 grad(E)=61.723 E(BOND)=259.021 E(ANGL)=383.836 | | E(IMPR)=70.204 E(VDW )=21.373 E(CDIH)=37.684 E(NOE )=14.969 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1597.481 E(kin)=811.745 temperature=1012.363 | | Etotal =785.736 grad(E)=61.104 E(BOND)=252.844 E(ANGL)=358.968 | | E(IMPR)=89.449 E(VDW )=19.853 E(CDIH)=37.870 E(NOE )=26.752 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1589.890 E(kin)=792.092 temperature=987.853 | | Etotal =797.799 grad(E)=62.137 E(BOND)=243.698 E(ANGL)=382.045 | | E(IMPR)=77.920 E(VDW )=23.414 E(CDIH)=45.758 E(NOE )=24.964 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1592.831 E(kin)=830.216 temperature=1035.399 | | Etotal =762.615 grad(E)=60.186 E(BOND)=220.564 E(ANGL)=356.711 | | E(IMPR)=92.881 E(VDW )=23.727 E(CDIH)=47.487 E(NOE )=21.245 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1592.632 E(kin)=839.502 temperature=1046.981 | | Etotal =753.130 grad(E)=59.750 E(BOND)=233.625 E(ANGL)=319.425 | | E(IMPR)=81.785 E(VDW )=21.745 E(CDIH)=73.432 E(NOE )=23.116 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1644.565 E(kin)=836.135 temperature=1042.781 | | Etotal =808.430 grad(E)=61.649 E(BOND)=236.800 E(ANGL)=389.600 | | E(IMPR)=76.970 E(VDW )=20.288 E(CDIH)=62.743 E(NOE )=22.029 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1611.387 E(kin)=751.946 temperature=937.786 | | Etotal =859.441 grad(E)=67.072 E(BOND)=283.412 E(ANGL)=422.347 | | E(IMPR)=69.908 E(VDW )=19.538 E(CDIH)=39.291 E(NOE )=24.945 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1636.492 E(kin)=794.708 temperature=991.116 | | Etotal =841.783 grad(E)=64.394 E(BOND)=269.319 E(ANGL)=371.906 | | E(IMPR)=99.001 E(VDW )=18.539 E(CDIH)=33.753 E(NOE )=49.266 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1596.095 E(kin)=770.047 temperature=960.360 | | Etotal =826.048 grad(E)=65.056 E(BOND)=260.630 E(ANGL)=384.750 | | E(IMPR)=81.085 E(VDW )=18.026 E(CDIH)=52.611 E(NOE )=28.947 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1649.131 E(kin)=771.659 temperature=962.371 | | Etotal =877.472 grad(E)=65.824 E(BOND)=260.553 E(ANGL)=435.761 | | E(IMPR)=85.690 E(VDW )=18.526 E(CDIH)=54.407 E(NOE )=22.537 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1626.724 E(kin)=811.932 temperature=1012.597 | | Etotal =814.791 grad(E)=66.962 E(BOND)=261.487 E(ANGL)=394.995 | | E(IMPR)=72.608 E(VDW )=18.244 E(CDIH)=45.327 E(NOE )=22.132 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1605.354 E(kin)=780.157 temperature=972.969 | | Etotal =825.197 grad(E)=63.701 E(BOND)=259.621 E(ANGL)=396.486 | | E(IMPR)=92.432 E(VDW )=19.440 E(CDIH)=39.626 E(NOE )=17.591 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1590.599 E(kin)=777.085 temperature=969.137 | | Etotal =813.514 grad(E)=63.022 E(BOND)=264.803 E(ANGL)=380.859 | | E(IMPR)=85.232 E(VDW )=18.448 E(CDIH)=45.764 E(NOE )=18.408 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1643.165 E(kin)=776.634 temperature=968.575 | | Etotal =866.531 grad(E)=65.550 E(BOND)=283.888 E(ANGL)=393.201 | | E(IMPR)=111.721 E(VDW )=19.904 E(CDIH)=49.134 E(NOE )=8.684 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1679.274 E(kin)=791.460 temperature=987.066 | | Etotal =887.813 grad(E)=66.017 E(BOND)=283.943 E(ANGL)=406.930 | | E(IMPR)=111.498 E(VDW )=18.151 E(CDIH)=51.988 E(NOE )=15.303 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1660.147 E(kin)=809.086 temperature=1009.047 | | Etotal =851.061 grad(E)=62.977 E(BOND)=282.658 E(ANGL)=372.720 | | E(IMPR)=114.074 E(VDW )=16.589 E(CDIH)=44.555 E(NOE )=20.464 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1626.514 E(kin)=812.735 temperature=1013.598 | | Etotal =813.779 grad(E)=62.256 E(BOND)=243.724 E(ANGL)=410.095 | | E(IMPR)=94.024 E(VDW )=16.200 E(CDIH)=45.426 E(NOE )=4.310 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1620.412 E(kin)=819.537 temperature=1022.081 | | Etotal =800.876 grad(E)=60.412 E(BOND)=240.986 E(ANGL)=397.097 | | E(IMPR)=89.073 E(VDW )=15.388 E(CDIH)=42.855 E(NOE )=15.477 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1570.896 E(kin)=802.174 temperature=1000.427 | | Etotal =768.722 grad(E)=60.787 E(BOND)=268.608 E(ANGL)=349.938 | | E(IMPR)=79.811 E(VDW )=16.477 E(CDIH)=40.628 E(NOE )=13.260 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1584.391 E(kin)=781.181 temperature=974.246 | | Etotal =803.209 grad(E)=64.385 E(BOND)=269.776 E(ANGL)=374.426 | | E(IMPR)=75.433 E(VDW )=18.828 E(CDIH)=51.479 E(NOE )=13.267 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1607.115 E(kin)=817.526 temperature=1019.573 | | Etotal =789.589 grad(E)=63.145 E(BOND)=247.097 E(ANGL)=396.436 | | E(IMPR)=69.858 E(VDW )=20.106 E(CDIH)=44.846 E(NOE )=11.246 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1603.566 E(kin)=833.388 temperature=1039.355 | | Etotal =770.178 grad(E)=59.765 E(BOND)=225.770 E(ANGL)=381.022 | | E(IMPR)=80.842 E(VDW )=22.665 E(CDIH)=42.936 E(NOE )=16.943 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1616.626 E(kin)=785.217 temperature=979.280 | | Etotal =831.409 grad(E)=62.250 E(BOND)=233.517 E(ANGL)=415.394 | | E(IMPR)=82.662 E(VDW )=21.660 E(CDIH)=55.604 E(NOE )=22.571 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1616.716 E(kin)=821.465 temperature=1024.486 | | Etotal =795.250 grad(E)=62.814 E(BOND)=251.802 E(ANGL)=370.837 | | E(IMPR)=86.991 E(VDW )=23.949 E(CDIH)=44.139 E(NOE )=17.532 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1591.382 E(kin)=845.955 temperature=1055.029 | | Etotal =745.427 grad(E)=60.000 E(BOND)=236.425 E(ANGL)=330.127 | | E(IMPR)=94.146 E(VDW )=24.216 E(CDIH)=38.019 E(NOE )=22.494 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1592.719 E(kin)=759.299 temperature=946.956 | | Etotal =833.420 grad(E)=64.922 E(BOND)=257.010 E(ANGL)=427.279 | | E(IMPR)=84.542 E(VDW )=23.644 E(CDIH)=27.143 E(NOE )=13.801 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1609.541 E(kin)=785.380 temperature=979.483 | | Etotal =824.161 grad(E)=62.978 E(BOND)=250.794 E(ANGL)=410.949 | | E(IMPR)=87.812 E(VDW )=23.683 E(CDIH)=33.834 E(NOE )=17.088 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1578.945 E(kin)=785.788 temperature=979.992 | | Etotal =793.157 grad(E)=66.642 E(BOND)=256.157 E(ANGL)=392.468 | | E(IMPR)=74.741 E(VDW )=22.731 E(CDIH)=35.369 E(NOE )=11.691 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1573.174 E(kin)=820.096 temperature=1022.779 | | Etotal =753.077 grad(E)=61.037 E(BOND)=256.819 E(ANGL)=333.784 | | E(IMPR)=78.602 E(VDW )=22.062 E(CDIH)=42.546 E(NOE )=19.263 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1627.520 E(kin)=768.652 temperature=958.620 | | Etotal =858.868 grad(E)=65.904 E(BOND)=286.148 E(ANGL)=384.707 | | E(IMPR)=93.150 E(VDW )=25.331 E(CDIH)=54.244 E(NOE )=15.288 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1617.428 E(kin)=843.532 temperature=1052.007 | | Etotal =773.896 grad(E)=61.798 E(BOND)=233.482 E(ANGL)=361.943 | | E(IMPR)=89.043 E(VDW )=27.954 E(CDIH)=42.734 E(NOE )=18.740 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1610.911 E(kin)=813.852 temperature=1014.991 | | Etotal =797.059 grad(E)=62.617 E(BOND)=248.386 E(ANGL)=383.542 | | E(IMPR)=82.407 E(VDW )=25.018 E(CDIH)=36.859 E(NOE )=20.847 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1638.428 E(kin)=800.762 temperature=998.666 | | Etotal =837.667 grad(E)=65.368 E(BOND)=268.290 E(ANGL)=397.287 | | E(IMPR)=86.024 E(VDW )=23.778 E(CDIH)=41.706 E(NOE )=20.583 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1619.452 E(kin)=831.065 temperature=1036.458 | | Etotal =788.387 grad(E)=65.226 E(BOND)=242.627 E(ANGL)=379.506 | | E(IMPR)=78.069 E(VDW )=21.925 E(CDIH)=34.663 E(NOE )=31.597 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1595.209 E(kin)=808.287 temperature=1008.050 | | Etotal =786.922 grad(E)=63.414 E(BOND)=264.426 E(ANGL)=355.320 | | E(IMPR)=94.946 E(VDW )=22.187 E(CDIH)=38.330 E(NOE )=11.714 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1606.384 E(kin)=812.279 temperature=1013.030 | | Etotal =794.105 grad(E)=65.102 E(BOND)=260.362 E(ANGL)=380.657 | | E(IMPR)=87.287 E(VDW )=23.691 E(CDIH)=34.485 E(NOE )=7.623 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1585.979 E(kin)=792.048 temperature=987.798 | | Etotal =793.932 grad(E)=65.575 E(BOND)=279.546 E(ANGL)=357.410 | | E(IMPR)=85.326 E(VDW )=21.465 E(CDIH)=33.968 E(NOE )=16.218 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1616.601 E(kin)=830.902 temperature=1036.255 | | Etotal =785.699 grad(E)=63.355 E(BOND)=253.049 E(ANGL)=386.448 | | E(IMPR)=72.651 E(VDW )=21.827 E(CDIH)=26.576 E(NOE )=25.148 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1619.061 E(kin)=813.307 temperature=1014.311 | | Etotal =805.754 grad(E)=65.829 E(BOND)=270.916 E(ANGL)=397.434 | | E(IMPR)=64.489 E(VDW )=21.644 E(CDIH)=22.765 E(NOE )=28.505 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1610.658 E(kin)=767.787 temperature=957.541 | | Etotal =842.872 grad(E)=65.810 E(BOND)=265.838 E(ANGL)=412.238 | | E(IMPR)=86.002 E(VDW )=19.891 E(CDIH)=31.897 E(NOE )=27.005 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1599.431 E(kin)=785.975 temperature=980.224 | | Etotal =813.456 grad(E)=63.742 E(BOND)=259.624 E(ANGL)=371.266 | | E(IMPR)=96.491 E(VDW )=19.710 E(CDIH)=39.694 E(NOE )=26.671 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1577.523 E(kin)=781.252 temperature=974.334 | | Etotal =796.271 grad(E)=65.952 E(BOND)=258.493 E(ANGL)=397.857 | | E(IMPR)=66.178 E(VDW )=18.093 E(CDIH)=36.189 E(NOE )=19.460 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1601.168 E(kin)=816.223 temperature=1017.948 | | Etotal =784.945 grad(E)=66.234 E(BOND)=267.031 E(ANGL)=365.702 | | E(IMPR)=78.426 E(VDW )=18.589 E(CDIH)=37.256 E(NOE )=17.942 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1559.219 E(kin)=783.916 temperature=977.656 | | Etotal =775.303 grad(E)=65.248 E(BOND)=253.027 E(ANGL)=390.199 | | E(IMPR)=69.853 E(VDW )=21.067 E(CDIH)=27.378 E(NOE )=13.779 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1611.506 E(kin)=760.773 temperature=948.794 | | Etotal =850.732 grad(E)=68.764 E(BOND)=287.752 E(ANGL)=420.135 | | E(IMPR)=77.868 E(VDW )=22.826 E(CDIH)=20.076 E(NOE )=22.075 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1613.906 E(kin)=790.083 temperature=985.348 | | Etotal =823.823 grad(E)=68.269 E(BOND)=301.812 E(ANGL)=362.613 | | E(IMPR)=85.458 E(VDW )=22.399 E(CDIH)=26.703 E(NOE )=24.838 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1576.962 E(kin)=770.511 temperature=960.939 | | Etotal =806.451 grad(E)=65.593 E(BOND)=277.509 E(ANGL)=378.809 | | E(IMPR)=79.906 E(VDW )=22.265 E(CDIH)=29.090 E(NOE )=18.872 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1594.430 E(kin)=782.490 temperature=975.878 | | Etotal =811.941 grad(E)=64.789 E(BOND)=244.050 E(ANGL)=405.234 | | E(IMPR)=80.552 E(VDW )=20.164 E(CDIH)=31.218 E(NOE )=30.723 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1594.498 E(kin)=773.937 temperature=965.211 | | Etotal =820.561 grad(E)=65.773 E(BOND)=272.644 E(ANGL)=394.591 | | E(IMPR)=73.344 E(VDW )=19.086 E(CDIH)=35.535 E(NOE )=25.360 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1590.877 E(kin)=792.282 temperature=988.090 | | Etotal =798.595 grad(E)=67.049 E(BOND)=264.702 E(ANGL)=384.151 | | E(IMPR)=68.937 E(VDW )=17.862 E(CDIH)=37.460 E(NOE )=25.482 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1608.080 E(kin)=815.163 temperature=1016.627 | | Etotal =792.917 grad(E)=65.740 E(BOND)=309.037 E(ANGL)=327.387 | | E(IMPR)=74.369 E(VDW )=15.342 E(CDIH)=45.798 E(NOE )=20.983 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1593.741 E(kin)=812.697 temperature=1013.551 | | Etotal =781.043 grad(E)=65.718 E(BOND)=257.748 E(ANGL)=389.196 | | E(IMPR)=56.982 E(VDW )=15.088 E(CDIH)=41.850 E(NOE )=20.179 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1573.816 E(kin)=834.109 temperature=1040.255 | | Etotal =739.707 grad(E)=66.506 E(BOND)=258.936 E(ANGL)=349.458 | | E(IMPR)=64.357 E(VDW )=15.337 E(CDIH)=32.482 E(NOE )=19.137 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1602.551 E(kin)=815.014 temperature=1016.440 | | Etotal =787.537 grad(E)=65.260 E(BOND)=282.775 E(ANGL)=365.771 | | E(IMPR)=79.335 E(VDW )=16.852 E(CDIH)=23.474 E(NOE )=19.330 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1584.610 E(kin)=805.032 temperature=1003.991 | | Etotal =779.578 grad(E)=68.101 E(BOND)=277.091 E(ANGL)=366.226 | | E(IMPR)=74.276 E(VDW )=14.853 E(CDIH)=23.232 E(NOE )=23.899 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1572.461 E(kin)=814.089 temperature=1015.286 | | Etotal =758.373 grad(E)=64.212 E(BOND)=228.455 E(ANGL)=397.388 | | E(IMPR)=58.755 E(VDW )=13.827 E(CDIH)=38.684 E(NOE )=21.265 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1594.621 E(kin)=820.014 temperature=1022.676 | | Etotal =774.607 grad(E)=63.299 E(BOND)=255.553 E(ANGL)=371.044 | | E(IMPR)=85.543 E(VDW )=14.496 E(CDIH)=40.798 E(NOE )=7.172 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1599.869 E(kin)=842.251 temperature=1050.409 | | Etotal =757.618 grad(E)=66.554 E(BOND)=267.379 E(ANGL)=342.730 | | E(IMPR)=77.264 E(VDW )=15.565 E(CDIH)=41.868 E(NOE )=12.813 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1594.906 E(kin)=869.379 temperature=1084.241 | | Etotal =725.527 grad(E)=63.420 E(BOND)=221.389 E(ANGL)=362.873 | | E(IMPR)=65.455 E(VDW )=15.837 E(CDIH)=33.774 E(NOE )=26.200 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1590.602 E(kin)=859.174 temperature=1071.514 | | Etotal =731.429 grad(E)=64.290 E(BOND)=249.135 E(ANGL)=362.410 | | E(IMPR)=64.714 E(VDW )=17.337 E(CDIH)=28.442 E(NOE )=9.390 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1598.237 E(kin)=798.908 temperature=996.354 | | Etotal =799.329 grad(E)=69.091 E(BOND)=272.874 E(ANGL)=390.442 | | E(IMPR)=63.753 E(VDW )=19.791 E(CDIH)=34.701 E(NOE )=17.769 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1608.455 E(kin)=795.779 temperature=992.451 | | Etotal =812.676 grad(E)=64.539 E(BOND)=271.128 E(ANGL)=389.752 | | E(IMPR)=81.160 E(VDW )=19.427 E(CDIH)=35.341 E(NOE )=15.869 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1601.581 E(kin)=794.740 temperature=991.156 | | Etotal =806.840 grad(E)=66.773 E(BOND)=300.342 E(ANGL)=341.837 | | E(IMPR)=85.815 E(VDW )=23.449 E(CDIH)=39.821 E(NOE )=15.576 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1624.442 E(kin)=792.719 temperature=988.635 | | Etotal =831.723 grad(E)=68.437 E(BOND)=293.745 E(ANGL)=384.488 | | E(IMPR)=77.138 E(VDW )=22.588 E(CDIH)=40.910 E(NOE )=12.854 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1609.720 E(kin)=783.339 temperature=976.937 | | Etotal =826.381 grad(E)=68.261 E(BOND)=263.501 E(ANGL)=403.495 | | E(IMPR)=83.896 E(VDW )=22.438 E(CDIH)=35.537 E(NOE )=17.514 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1631.296 E(kin)=773.322 temperature=964.445 | | Etotal =857.974 grad(E)=70.033 E(BOND)=319.656 E(ANGL)=402.056 | | E(IMPR)=78.838 E(VDW )=21.220 E(CDIH)=26.969 E(NOE )=9.234 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1606.250 E(kin)=812.967 temperature=1013.887 | | Etotal =793.284 grad(E)=66.479 E(BOND)=270.638 E(ANGL)=377.824 | | E(IMPR)=80.634 E(VDW )=16.885 E(CDIH)=28.135 E(NOE )=19.167 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1595.578 E(kin)=815.287 temperature=1016.781 | | Etotal =780.291 grad(E)=66.786 E(BOND)=263.224 E(ANGL)=379.909 | | E(IMPR)=69.803 E(VDW )=15.076 E(CDIH)=37.753 E(NOE )=14.527 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1578.220 E(kin)=872.872 temperature=1088.598 | | Etotal =705.348 grad(E)=61.472 E(BOND)=241.998 E(ANGL)=340.724 | | E(IMPR)=71.124 E(VDW )=15.847 E(CDIH)=26.745 E(NOE )=8.911 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1599.996 E(kin)=809.626 temperature=1009.721 | | Etotal =790.370 grad(E)=64.400 E(BOND)=264.958 E(ANGL)=390.402 | | E(IMPR)=77.628 E(VDW )=15.053 E(CDIH)=20.272 E(NOE )=22.057 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1586.920 E(kin)=824.921 temperature=1028.796 | | Etotal =761.999 grad(E)=66.995 E(BOND)=268.165 E(ANGL)=362.250 | | E(IMPR)=62.484 E(VDW )=16.595 E(CDIH)=20.916 E(NOE )=31.590 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1577.245 E(kin)=839.669 temperature=1047.189 | | Etotal =737.576 grad(E)=64.699 E(BOND)=270.290 E(ANGL)=341.736 | | E(IMPR)=72.929 E(VDW )=16.492 E(CDIH)=22.603 E(NOE )=13.526 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1577.396 E(kin)=826.965 temperature=1031.345 | | Etotal =750.431 grad(E)=64.030 E(BOND)=274.379 E(ANGL)=340.711 | | E(IMPR)=69.968 E(VDW )=16.616 E(CDIH)=30.681 E(NOE )=18.075 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1590.538 E(kin)=813.912 temperature=1015.066 | | Etotal =776.626 grad(E)=64.270 E(BOND)=265.904 E(ANGL)=362.978 | | E(IMPR)=73.807 E(VDW )=16.104 E(CDIH)=30.765 E(NOE )=27.069 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1590.107 E(kin)=768.949 temperature=958.990 | | Etotal =821.158 grad(E)=68.636 E(BOND)=275.139 E(ANGL)=393.204 | | E(IMPR)=86.850 E(VDW )=16.447 E(CDIH)=40.543 E(NOE )=8.975 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1625.504 E(kin)=833.457 temperature=1039.442 | | Etotal =792.047 grad(E)=67.658 E(BOND)=275.448 E(ANGL)=371.357 | | E(IMPR)=81.016 E(VDW )=16.875 E(CDIH)=34.985 E(NOE )=12.365 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1602.464 E(kin)=795.336 temperature=991.899 | | Etotal =807.128 grad(E)=66.828 E(BOND)=274.487 E(ANGL)=387.592 | | E(IMPR)=80.352 E(VDW )=15.397 E(CDIH)=28.703 E(NOE )=20.597 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1601.820 E(kin)=812.975 temperature=1013.897 | | Etotal =788.845 grad(E)=67.971 E(BOND)=271.344 E(ANGL)=370.646 | | E(IMPR)=79.924 E(VDW )=15.660 E(CDIH)=35.277 E(NOE )=15.993 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1604.767 E(kin)=814.580 temperature=1015.899 | | Etotal =790.186 grad(E)=65.429 E(BOND)=258.095 E(ANGL)=380.029 | | E(IMPR)=82.170 E(VDW )=18.010 E(CDIH)=39.109 E(NOE )=12.774 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1601.455 E(kin)=764.296 temperature=953.187 | | Etotal =837.159 grad(E)=67.842 E(BOND)=301.132 E(ANGL)=389.229 | | E(IMPR)=73.613 E(VDW )=18.358 E(CDIH)=37.510 E(NOE )=17.317 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1595.177 E(kin)=790.076 temperature=985.339 | | Etotal =805.101 grad(E)=68.110 E(BOND)=268.156 E(ANGL)=395.140 | | E(IMPR)=71.662 E(VDW )=16.439 E(CDIH)=39.317 E(NOE )=14.387 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1604.194 E(kin)=794.488 temperature=990.842 | | Etotal =809.706 grad(E)=67.949 E(BOND)=294.046 E(ANGL)=363.070 | | E(IMPR)=82.050 E(VDW )=16.815 E(CDIH)=41.590 E(NOE )=12.135 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1605.630 E(kin)=769.154 temperature=959.246 | | Etotal =836.477 grad(E)=70.780 E(BOND)=286.955 E(ANGL)=402.743 | | E(IMPR)=73.680 E(VDW )=15.664 E(CDIH)=34.204 E(NOE )=23.231 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1610.762 E(kin)=802.570 temperature=1000.921 | | Etotal =808.192 grad(E)=69.383 E(BOND)=288.544 E(ANGL)=376.314 | | E(IMPR)=70.091 E(VDW )=15.757 E(CDIH)=33.520 E(NOE )=23.966 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1627.266 E(kin)=809.341 temperature=1009.365 | | Etotal =817.925 grad(E)=66.824 E(BOND)=269.727 E(ANGL)=393.367 | | E(IMPR)=68.948 E(VDW )=17.063 E(CDIH)=37.264 E(NOE )=31.557 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1602.593 E(kin)=776.198 temperature=968.032 | | Etotal =826.394 grad(E)=66.814 E(BOND)=290.120 E(ANGL)=409.431 | | E(IMPR)=66.156 E(VDW )=17.521 E(CDIH)=27.911 E(NOE )=15.255 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1577.684 E(kin)=835.675 temperature=1042.208 | | Etotal =742.009 grad(E)=63.847 E(BOND)=267.897 E(ANGL)=337.182 | | E(IMPR)=71.926 E(VDW )=16.330 E(CDIH)=30.899 E(NOE )=17.776 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1606.235 E(kin)=836.769 temperature=1043.572 | | Etotal =769.467 grad(E)=65.386 E(BOND)=273.763 E(ANGL)=363.006 | | E(IMPR)=66.092 E(VDW )=15.905 E(CDIH)=33.777 E(NOE )=16.924 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1564.216 E(kin)=806.494 temperature=1005.815 | | Etotal =757.722 grad(E)=66.786 E(BOND)=251.721 E(ANGL)=373.118 | | E(IMPR)=74.315 E(VDW )=16.189 E(CDIH)=34.094 E(NOE )=8.284 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1612.899 E(kin)=749.105 temperature=934.242 | | Etotal =863.794 grad(E)=69.677 E(BOND)=283.989 E(ANGL)=433.740 | | E(IMPR)=82.813 E(VDW )=17.939 E(CDIH)=33.905 E(NOE )=11.408 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1622.433 E(kin)=826.246 temperature=1030.449 | | Etotal =796.187 grad(E)=66.528 E(BOND)=292.665 E(ANGL)=346.683 | | E(IMPR)=84.900 E(VDW )=17.354 E(CDIH)=42.239 E(NOE )=12.345 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1611.245 E(kin)=813.566 temperature=1014.634 | | Etotal =797.680 grad(E)=69.461 E(BOND)=273.742 E(ANGL)=389.470 | | E(IMPR)=79.193 E(VDW )=17.120 E(CDIH)=27.926 E(NOE )=10.230 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1593.906 E(kin)=804.641 temperature=1003.504 | | Etotal =789.265 grad(E)=65.189 E(BOND)=271.147 E(ANGL)=366.121 | | E(IMPR)=78.607 E(VDW )=17.051 E(CDIH)=38.563 E(NOE )=17.776 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1612.537 E(kin)=808.203 temperature=1007.946 | | Etotal =804.333 grad(E)=68.713 E(BOND)=277.828 E(ANGL)=389.146 | | E(IMPR)=64.999 E(VDW )=16.231 E(CDIH)=36.933 E(NOE )=19.197 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1608.676 E(kin)=790.984 temperature=986.472 | | Etotal =817.692 grad(E)=68.018 E(BOND)=264.774 E(ANGL)=389.946 | | E(IMPR)=102.062 E(VDW )=16.129 E(CDIH)=27.050 E(NOE )=17.731 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1609.637 E(kin)=795.158 temperature=991.677 | | Etotal =814.478 grad(E)=66.947 E(BOND)=299.781 E(ANGL)=364.230 | | E(IMPR)=90.116 E(VDW )=15.272 E(CDIH)=22.711 E(NOE )=22.370 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1614.904 E(kin)=810.551 temperature=1010.875 | | Etotal =804.352 grad(E)=67.111 E(BOND)=261.451 E(ANGL)=391.143 | | E(IMPR)=82.564 E(VDW )=16.656 E(CDIH)=30.132 E(NOE )=22.406 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1605.316 E(kin)=843.800 temperature=1052.340 | | Etotal =761.516 grad(E)=64.575 E(BOND)=272.017 E(ANGL)=349.923 | | E(IMPR)=76.999 E(VDW )=15.287 E(CDIH)=26.363 E(NOE )=20.927 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1603.548 E(kin)=803.692 temperature=1002.320 | | Etotal =799.856 grad(E)=68.143 E(BOND)=280.819 E(ANGL)=395.118 | | E(IMPR)=66.512 E(VDW )=13.957 E(CDIH)=24.490 E(NOE )=18.961 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1582.589 E(kin)=758.677 temperature=946.180 | | Etotal =823.912 grad(E)=68.386 E(BOND)=278.197 E(ANGL)=383.275 | | E(IMPR)=91.734 E(VDW )=13.517 E(CDIH)=38.907 E(NOE )=18.282 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1598.798 E(kin)=780.783 temperature=973.749 | | Etotal =818.015 grad(E)=68.897 E(BOND)=267.975 E(ANGL)=399.600 | | E(IMPR)=79.235 E(VDW )=13.474 E(CDIH)=46.182 E(NOE )=11.550 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1640.450 E(kin)=807.493 temperature=1007.061 | | Etotal =832.956 grad(E)=66.575 E(BOND)=273.873 E(ANGL)=374.875 | | E(IMPR)=93.854 E(VDW )=12.479 E(CDIH)=49.222 E(NOE )=28.653 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1626.305 E(kin)=816.333 temperature=1018.086 | | Etotal =809.971 grad(E)=66.493 E(BOND)=291.741 E(ANGL)=365.539 | | E(IMPR)=78.600 E(VDW )=12.356 E(CDIH)=39.111 E(NOE )=22.624 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1620.100 E(kin)=804.747 temperature=1003.636 | | Etotal =815.353 grad(E)=67.042 E(BOND)=273.553 E(ANGL)=377.178 | | E(IMPR)=92.859 E(VDW )=13.235 E(CDIH)=44.733 E(NOE )=13.794 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1595.422 E(kin)=794.617 temperature=991.002 | | Etotal =800.805 grad(E)=64.536 E(BOND)=246.197 E(ANGL)=406.766 | | E(IMPR)=80.273 E(VDW )=13.727 E(CDIH)=36.016 E(NOE )=17.826 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1605.117 E(kin)=796.584 temperature=993.456 | | Etotal =808.533 grad(E)=68.976 E(BOND)=300.595 E(ANGL)=353.272 | | E(IMPR)=84.567 E(VDW )=13.761 E(CDIH)=28.167 E(NOE )=28.171 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1611.850 E(kin)=793.664 temperature=989.814 | | Etotal =818.186 grad(E)=67.348 E(BOND)=300.674 E(ANGL)=349.194 | | E(IMPR)=92.048 E(VDW )=16.323 E(CDIH)=38.999 E(NOE )=20.947 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1632.289 E(kin)=835.502 temperature=1041.992 | | Etotal =796.787 grad(E)=62.656 E(BOND)=270.152 E(ANGL)=360.645 | | E(IMPR)=81.558 E(VDW )=16.435 E(CDIH)=42.041 E(NOE )=25.957 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1631.197 E(kin)=809.334 temperature=1009.356 | | Etotal =821.863 grad(E)=66.592 E(BOND)=278.781 E(ANGL)=389.604 | | E(IMPR)=84.781 E(VDW )=18.972 E(CDIH)=35.862 E(NOE )=13.863 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1623.468 E(kin)=841.086 temperature=1048.957 | | Etotal =782.381 grad(E)=64.965 E(BOND)=278.467 E(ANGL)=350.698 | | E(IMPR)=73.717 E(VDW )=19.833 E(CDIH)=44.515 E(NOE )=15.151 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1641.815 E(kin)=798.499 temperature=995.843 | | Etotal =843.317 grad(E)=66.761 E(BOND)=273.729 E(ANGL)=399.664 | | E(IMPR)=92.795 E(VDW )=19.845 E(CDIH)=49.443 E(NOE )=7.840 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1647.312 E(kin)=842.642 temperature=1050.897 | | Etotal =804.670 grad(E)=66.023 E(BOND)=272.699 E(ANGL)=371.605 | | E(IMPR)=76.007 E(VDW )=20.066 E(CDIH)=46.902 E(NOE )=17.390 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1624.043 E(kin)=777.186 temperature=969.263 | | Etotal =846.857 grad(E)=69.237 E(BOND)=290.775 E(ANGL)=394.594 | | E(IMPR)=86.532 E(VDW )=20.666 E(CDIH)=42.761 E(NOE )=11.530 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1605.941 E(kin)=837.795 temperature=1044.852 | | Etotal =768.146 grad(E)=64.231 E(BOND)=245.761 E(ANGL)=364.038 | | E(IMPR)=84.342 E(VDW )=19.733 E(CDIH)=44.048 E(NOE )=10.224 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1594.483 E(kin)=796.149 temperature=992.913 | | Etotal =798.334 grad(E)=65.532 E(BOND)=250.930 E(ANGL)=410.530 | | E(IMPR)=68.878 E(VDW )=19.689 E(CDIH)=37.531 E(NOE )=10.777 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1629.199 E(kin)=831.519 temperature=1037.025 | | Etotal =797.680 grad(E)=63.258 E(BOND)=254.818 E(ANGL)=389.406 | | E(IMPR)=81.391 E(VDW )=20.279 E(CDIH)=36.101 E(NOE )=15.685 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1613.344 E(kin)=808.440 temperature=1008.241 | | Etotal =804.905 grad(E)=69.019 E(BOND)=298.774 E(ANGL)=365.364 | | E(IMPR)=66.437 E(VDW )=18.962 E(CDIH)=34.831 E(NOE )=20.536 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1614.818 E(kin)=794.600 temperature=990.981 | | Etotal =820.218 grad(E)=66.387 E(BOND)=288.800 E(ANGL)=376.782 | | E(IMPR)=79.827 E(VDW )=19.363 E(CDIH)=34.259 E(NOE )=21.186 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1592.133 E(kin)=811.801 temperature=1012.433 | | Etotal =780.332 grad(E)=64.745 E(BOND)=250.643 E(ANGL)=389.089 | | E(IMPR)=75.277 E(VDW )=20.168 E(CDIH)=30.519 E(NOE )=14.636 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1605.807 E(kin)=765.316 temperature=954.460 | | Etotal =840.491 grad(E)=68.873 E(BOND)=272.443 E(ANGL)=406.597 | | E(IMPR)=80.606 E(VDW )=19.877 E(CDIH)=35.344 E(NOE )=25.623 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1622.829 E(kin)=806.059 temperature=1005.272 | | Etotal =816.771 grad(E)=64.706 E(BOND)=290.457 E(ANGL)=372.606 | | E(IMPR)=88.092 E(VDW )=20.358 E(CDIH)=37.057 E(NOE )=8.200 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1612.289 E(kin)=798.277 temperature=995.567 | | Etotal =814.012 grad(E)=65.298 E(BOND)=299.713 E(ANGL)=331.064 | | E(IMPR)=111.100 E(VDW )=21.372 E(CDIH)=38.578 E(NOE )=12.185 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1590.334 E(kin)=810.893 temperature=1011.301 | | Etotal =779.441 grad(E)=66.684 E(BOND)=262.024 E(ANGL)=375.684 | | E(IMPR)=72.203 E(VDW )=21.382 E(CDIH)=34.143 E(NOE )=14.005 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1610.991 E(kin)=789.729 temperature=984.907 | | Etotal =821.261 grad(E)=68.922 E(BOND)=301.776 E(ANGL)=365.688 | | E(IMPR)=80.792 E(VDW )=21.997 E(CDIH)=33.819 E(NOE )=17.189 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1641.123 E(kin)=792.475 temperature=988.331 | | Etotal =848.648 grad(E)=67.261 E(BOND)=290.395 E(ANGL)=393.910 | | E(IMPR)=92.081 E(VDW )=20.934 E(CDIH)=35.906 E(NOE )=15.422 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1615.713 E(kin)=746.948 temperature=931.552 | | Etotal =868.765 grad(E)=68.981 E(BOND)=285.143 E(ANGL)=444.245 | | E(IMPR)=81.629 E(VDW )=20.878 E(CDIH)=25.822 E(NOE )=11.048 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1639.442 E(kin)=809.377 temperature=1009.411 | | Etotal =830.065 grad(E)=69.603 E(BOND)=326.408 E(ANGL)=334.925 | | E(IMPR)=85.445 E(VDW )=19.337 E(CDIH)=30.062 E(NOE )=33.888 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1661.538 E(kin)=804.425 temperature=1003.235 | | Etotal =857.113 grad(E)=69.474 E(BOND)=328.204 E(ANGL)=379.521 | | E(IMPR)=67.753 E(VDW )=18.905 E(CDIH)=41.240 E(NOE )=21.490 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1650.389 E(kin)=803.018 temperature=1001.479 | | Etotal =847.371 grad(E)=69.020 E(BOND)=326.773 E(ANGL)=368.495 | | E(IMPR)=78.670 E(VDW )=17.907 E(CDIH)=27.686 E(NOE )=27.841 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1629.652 E(kin)=800.185 temperature=997.947 | | Etotal =829.467 grad(E)=67.637 E(BOND)=268.078 E(ANGL)=383.423 | | E(IMPR)=95.473 E(VDW )=18.269 E(CDIH)=24.561 E(NOE )=39.664 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1644.353 E(kin)=820.738 temperature=1023.579 | | Etotal =823.616 grad(E)=64.376 E(BOND)=272.576 E(ANGL)=381.112 | | E(IMPR)=92.076 E(VDW )=19.378 E(CDIH)=30.831 E(NOE )=27.644 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1616.533 E(kin)=793.551 temperature=989.674 | | Etotal =822.982 grad(E)=68.822 E(BOND)=283.100 E(ANGL)=407.567 | | E(IMPR)=60.359 E(VDW )=17.407 E(CDIH)=31.693 E(NOE )=22.855 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1620.098 E(kin)=766.070 temperature=955.400 | | Etotal =854.028 grad(E)=69.086 E(BOND)=282.273 E(ANGL)=409.466 | | E(IMPR)=87.741 E(VDW )=16.324 E(CDIH)=30.601 E(NOE )=27.624 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1596.359 E(kin)=805.222 temperature=1004.228 | | Etotal =791.137 grad(E)=64.722 E(BOND)=280.841 E(ANGL)=363.176 | | E(IMPR)=85.253 E(VDW )=15.642 E(CDIH)=27.577 E(NOE )=18.648 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1608.811 E(kin)=810.033 temperature=1010.229 | | Etotal =798.778 grad(E)=65.317 E(BOND)=275.249 E(ANGL)=345.806 | | E(IMPR)=101.938 E(VDW )=17.257 E(CDIH)=39.038 E(NOE )=19.490 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1650.602 E(kin)=810.965 temperature=1011.391 | | Etotal =839.637 grad(E)=68.376 E(BOND)=277.037 E(ANGL)=398.425 | | E(IMPR)=79.167 E(VDW )=17.565 E(CDIH)=52.802 E(NOE )=14.641 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1627.534 E(kin)=795.413 temperature=991.995 | | Etotal =832.122 grad(E)=67.150 E(BOND)=294.201 E(ANGL)=376.617 | | E(IMPR)=88.757 E(VDW )=17.047 E(CDIH)=45.831 E(NOE )=9.668 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1632.743 E(kin)=775.739 temperature=967.459 | | Etotal =857.004 grad(E)=71.302 E(BOND)=289.082 E(ANGL)=406.432 | | E(IMPR)=93.413 E(VDW )=16.872 E(CDIH)=42.608 E(NOE )=8.598 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1618.165 E(kin)=844.290 temperature=1052.952 | | Etotal =773.875 grad(E)=67.080 E(BOND)=237.955 E(ANGL)=378.903 | | E(IMPR)=96.531 E(VDW )=16.282 E(CDIH)=33.139 E(NOE )=11.064 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1601.782 E(kin)=810.367 temperature=1010.645 | | Etotal =791.415 grad(E)=69.258 E(BOND)=309.476 E(ANGL)=346.500 | | E(IMPR)=61.464 E(VDW )=15.698 E(CDIH)=35.766 E(NOE )=22.510 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1633.655 E(kin)=815.296 temperature=1016.793 | | Etotal =818.359 grad(E)=66.161 E(BOND)=280.660 E(ANGL)=391.074 | | E(IMPR)=66.481 E(VDW )=16.127 E(CDIH)=37.930 E(NOE )=26.087 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1647.536 E(kin)=809.477 temperature=1009.535 | | Etotal =838.059 grad(E)=68.863 E(BOND)=315.822 E(ANGL)=358.418 | | E(IMPR)=90.846 E(VDW )=15.285 E(CDIH)=40.275 E(NOE )=17.413 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1620.930 E(kin)=806.228 temperature=1005.483 | | Etotal =814.702 grad(E)=66.618 E(BOND)=274.815 E(ANGL)=367.457 | | E(IMPR)=88.474 E(VDW )=13.839 E(CDIH)=43.852 E(NOE )=26.265 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1620.333 E(kin)=871.404 temperature=1086.767 | | Etotal =748.928 grad(E)=63.786 E(BOND)=253.219 E(ANGL)=341.026 | | E(IMPR)=71.776 E(VDW )=14.443 E(CDIH)=53.924 E(NOE )=14.541 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1619.383 E(kin)=796.841 temperature=993.776 | | Etotal =822.543 grad(E)=63.946 E(BOND)=271.439 E(ANGL)=374.097 | | E(IMPR)=91.738 E(VDW )=15.844 E(CDIH)=51.602 E(NOE )=17.823 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1640.299 E(kin)=844.204 temperature=1052.845 | | Etotal =796.095 grad(E)=65.606 E(BOND)=277.634 E(ANGL)=358.707 | | E(IMPR)=66.692 E(VDW )=13.936 E(CDIH)=63.161 E(NOE )=15.965 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1649.669 E(kin)=795.927 temperature=992.636 | | Etotal =853.742 grad(E)=68.019 E(BOND)=293.163 E(ANGL)=390.857 | | E(IMPR)=80.635 E(VDW )=14.612 E(CDIH)=60.880 E(NOE )=13.596 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1622.779 E(kin)=826.825 temperature=1031.170 | | Etotal =795.954 grad(E)=66.017 E(BOND)=282.117 E(ANGL)=343.418 | | E(IMPR)=85.112 E(VDW )=16.955 E(CDIH)=51.589 E(NOE )=16.763 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1620.830 E(kin)=780.786 temperature=973.753 | | Etotal =840.044 grad(E)=68.282 E(BOND)=264.586 E(ANGL)=422.159 | | E(IMPR)=72.519 E(VDW )=19.863 E(CDIH)=41.138 E(NOE )=19.779 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1622.186 E(kin)=809.570 temperature=1009.650 | | Etotal =812.616 grad(E)=65.256 E(BOND)=270.779 E(ANGL)=382.499 | | E(IMPR)=80.314 E(VDW )=20.995 E(CDIH)=36.519 E(NOE )=21.510 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1597.826 E(kin)=802.004 temperature=1000.215 | | Etotal =795.822 grad(E)=63.433 E(BOND)=244.466 E(ANGL)=389.176 | | E(IMPR)=83.401 E(VDW )=18.970 E(CDIH)=34.826 E(NOE )=24.983 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1624.988 E(kin)=826.562 temperature=1030.843 | | Etotal =798.425 grad(E)=69.155 E(BOND)=305.903 E(ANGL)=350.178 | | E(IMPR)=67.041 E(VDW )=19.916 E(CDIH)=31.424 E(NOE )=23.962 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1616.646 E(kin)=812.978 temperature=1013.901 | | Etotal =803.668 grad(E)=64.813 E(BOND)=276.497 E(ANGL)=363.380 | | E(IMPR)=98.861 E(VDW )=17.713 E(CDIH)=28.940 E(NOE )=18.276 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1601.511 E(kin)=788.867 temperature=983.831 | | Etotal =812.644 grad(E)=65.530 E(BOND)=272.084 E(ANGL)=407.362 | | E(IMPR)=73.668 E(VDW )=15.986 E(CDIH)=26.719 E(NOE )=16.825 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1610.579 E(kin)=784.811 temperature=978.772 | | Etotal =825.769 grad(E)=67.702 E(BOND)=273.335 E(ANGL)=401.313 | | E(IMPR)=81.793 E(VDW )=16.158 E(CDIH)=32.600 E(NOE )=20.571 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1616.669 E(kin)=791.388 temperature=986.975 | | Etotal =825.281 grad(E)=66.821 E(BOND)=280.972 E(ANGL)=380.463 | | E(IMPR)=90.370 E(VDW )=16.297 E(CDIH)=31.197 E(NOE )=25.982 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1602.488 E(kin)=799.094 temperature=996.586 | | Etotal =803.394 grad(E)=65.483 E(BOND)=253.874 E(ANGL)=411.748 | | E(IMPR)=70.376 E(VDW )=15.511 E(CDIH)=35.052 E(NOE )=16.833 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1614.697 E(kin)=813.499 temperature=1014.551 | | Etotal =801.198 grad(E)=64.398 E(BOND)=256.268 E(ANGL)=406.783 | | E(IMPR)=71.396 E(VDW )=15.958 E(CDIH)=37.974 E(NOE )=12.820 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1609.129 E(kin)=758.373 temperature=945.800 | | Etotal =850.756 grad(E)=67.244 E(BOND)=282.619 E(ANGL)=413.076 | | E(IMPR)=81.389 E(VDW )=16.833 E(CDIH)=32.129 E(NOE )=24.710 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1590.522 E(kin)=787.572 temperature=982.217 | | Etotal =802.950 grad(E)=66.062 E(BOND)=276.605 E(ANGL)=385.874 | | E(IMPR)=79.352 E(VDW )=18.464 E(CDIH)=21.800 E(NOE )=20.855 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1626.489 E(kin)=821.355 temperature=1024.349 | | Etotal =805.133 grad(E)=66.066 E(BOND)=264.452 E(ANGL)=399.757 | | E(IMPR)=83.549 E(VDW )=19.694 E(CDIH)=23.534 E(NOE )=14.148 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1635.855 E(kin)=771.548 temperature=962.232 | | Etotal =864.307 grad(E)=70.642 E(BOND)=309.678 E(ANGL)=420.028 | | E(IMPR)=72.024 E(VDW )=19.608 E(CDIH)=28.547 E(NOE )=14.421 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1630.669 E(kin)=841.258 temperature=1049.171 | | Etotal =789.411 grad(E)=64.352 E(BOND)=265.388 E(ANGL)=367.317 | | E(IMPR)=89.378 E(VDW )=19.019 E(CDIH)=29.894 E(NOE )=18.414 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1634.286 E(kin)=785.626 temperature=979.789 | | Etotal =848.660 grad(E)=69.323 E(BOND)=296.830 E(ANGL)=403.017 | | E(IMPR)=76.475 E(VDW )=18.190 E(CDIH)=34.974 E(NOE )=19.174 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1616.575 E(kin)=814.069 temperature=1015.261 | | Etotal =802.506 grad(E)=65.119 E(BOND)=269.893 E(ANGL)=382.239 | | E(IMPR)=72.617 E(VDW )=17.944 E(CDIH)=32.049 E(NOE )=27.765 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1585.043 E(kin)=769.971 temperature=960.266 | | Etotal =815.071 grad(E)=66.140 E(BOND)=265.622 E(ANGL)=406.588 | | E(IMPR)=69.953 E(VDW )=17.204 E(CDIH)=35.601 E(NOE )=20.102 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1629.119 E(kin)=815.190 temperature=1016.660 | | Etotal =813.928 grad(E)=67.058 E(BOND)=264.903 E(ANGL)=392.440 | | E(IMPR)=87.897 E(VDW )=16.648 E(CDIH)=34.164 E(NOE )=17.876 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1605.765 E(kin)=780.246 temperature=973.080 | | Etotal =825.518 grad(E)=65.847 E(BOND)=277.452 E(ANGL)=394.057 | | E(IMPR)=75.618 E(VDW )=15.435 E(CDIH)=36.299 E(NOE )=26.657 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1609.303 E(kin)=795.340 temperature=991.904 | | Etotal =813.963 grad(E)=67.568 E(BOND)=259.701 E(ANGL)=393.738 | | E(IMPR)=80.234 E(VDW )=15.738 E(CDIH)=36.136 E(NOE )=28.416 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1601.050 E(kin)=792.149 temperature=987.925 | | Etotal =808.901 grad(E)=66.928 E(BOND)=266.416 E(ANGL)=397.930 | | E(IMPR)=82.413 E(VDW )=14.343 E(CDIH)=33.330 E(NOE )=14.468 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1610.802 E(kin)=836.394 temperature=1043.105 | | Etotal =774.408 grad(E)=66.141 E(BOND)=257.812 E(ANGL)=358.363 | | E(IMPR)=79.550 E(VDW )=13.264 E(CDIH)=40.474 E(NOE )=24.945 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1610.528 E(kin)=793.233 temperature=989.277 | | Etotal =817.294 grad(E)=67.434 E(BOND)=307.546 E(ANGL)=368.821 | | E(IMPR)=86.243 E(VDW )=12.760 E(CDIH)=30.723 E(NOE )=11.201 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1616.986 E(kin)=730.616 temperature=911.184 | | Etotal =886.369 grad(E)=69.700 E(BOND)=291.607 E(ANGL)=438.869 | | E(IMPR)=95.150 E(VDW )=12.915 E(CDIH)=31.764 E(NOE )=16.063 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1630.130 E(kin)=820.135 temperature=1022.827 | | Etotal =809.995 grad(E)=66.660 E(BOND)=276.443 E(ANGL)=412.628 | | E(IMPR)=54.133 E(VDW )=13.359 E(CDIH)=35.072 E(NOE )=18.359 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1615.385 E(kin)=778.635 temperature=971.070 | | Etotal =836.750 grad(E)=67.170 E(BOND)=308.539 E(ANGL)=377.189 | | E(IMPR)=70.906 E(VDW )=14.783 E(CDIH)=35.784 E(NOE )=29.549 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1625.744 E(kin)=833.370 temperature=1039.333 | | Etotal =792.374 grad(E)=67.919 E(BOND)=310.582 E(ANGL)=334.691 | | E(IMPR)=82.283 E(VDW )=13.954 E(CDIH)=35.672 E(NOE )=15.191 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1623.826 E(kin)=779.419 temperature=972.049 | | Etotal =844.407 grad(E)=68.954 E(BOND)=293.335 E(ANGL)=401.133 | | E(IMPR)=68.054 E(VDW )=15.081 E(CDIH)=43.753 E(NOE )=23.051 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1637.890 E(kin)=807.255 temperature=1006.764 | | Etotal =830.635 grad(E)=69.182 E(BOND)=280.516 E(ANGL)=384.961 | | E(IMPR)=83.338 E(VDW )=15.318 E(CDIH)=44.177 E(NOE )=22.326 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1600.446 E(kin)=863.404 temperature=1076.790 | | Etotal =737.042 grad(E)=65.368 E(BOND)=278.294 E(ANGL)=336.610 | | E(IMPR)=57.006 E(VDW )=14.587 E(CDIH)=37.210 E(NOE )=13.335 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1627.530 E(kin)=803.556 temperature=1002.150 | | Etotal =823.974 grad(E)=68.964 E(BOND)=264.246 E(ANGL)=418.904 | | E(IMPR)=67.985 E(VDW )=15.429 E(CDIH)=40.493 E(NOE )=16.917 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1617.689 E(kin)=787.750 temperature=982.438 | | Etotal =829.940 grad(E)=69.509 E(BOND)=313.923 E(ANGL)=372.934 | | E(IMPR)=78.524 E(VDW )=16.769 E(CDIH)=35.487 E(NOE )=12.302 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1617.171 E(kin)=802.550 temperature=1000.896 | | Etotal =814.620 grad(E)=68.695 E(BOND)=286.722 E(ANGL)=371.114 | | E(IMPR)=82.927 E(VDW )=16.973 E(CDIH)=34.738 E(NOE )=22.147 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1616.531 E(kin)=788.484 temperature=983.353 | | Etotal =828.048 grad(E)=66.239 E(BOND)=281.575 E(ANGL)=377.502 | | E(IMPR)=87.796 E(VDW )=17.075 E(CDIH)=35.127 E(NOE )=28.972 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1627.567 E(kin)=781.833 temperature=975.059 | | Etotal =845.734 grad(E)=68.723 E(BOND)=285.839 E(ANGL)=405.103 | | E(IMPR)=80.423 E(VDW )=19.111 E(CDIH)=31.502 E(NOE )=23.756 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1628.713 E(kin)=832.023 temperature=1037.654 | | Etotal =796.689 grad(E)=67.743 E(BOND)=273.224 E(ANGL)=395.567 | | E(IMPR)=61.272 E(VDW )=19.982 E(CDIH)=32.237 E(NOE )=14.407 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1617.119 E(kin)=814.954 temperature=1016.365 | | Etotal =802.165 grad(E)=65.740 E(BOND)=273.759 E(ANGL)=384.874 | | E(IMPR)=77.279 E(VDW )=21.814 E(CDIH)=28.680 E(NOE )=15.758 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1630.128 E(kin)=796.114 temperature=992.870 | | Etotal =834.014 grad(E)=69.622 E(BOND)=297.818 E(ANGL)=385.103 | | E(IMPR)=68.254 E(VDW )=21.059 E(CDIH)=28.128 E(NOE )=33.650 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1606.057 E(kin)=824.095 temperature=1027.766 | | Etotal =781.962 grad(E)=64.629 E(BOND)=271.226 E(ANGL)=378.639 | | E(IMPR)=64.256 E(VDW )=17.470 E(CDIH)=26.432 E(NOE )=23.938 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1622.953 E(kin)=806.764 temperature=1006.151 | | Etotal =816.190 grad(E)=68.809 E(BOND)=281.470 E(ANGL)=395.767 | | E(IMPR)=75.690 E(VDW )=18.381 E(CDIH)=27.976 E(NOE )=16.905 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1622.248 E(kin)=816.836 temperature=1018.713 | | Etotal =805.411 grad(E)=69.718 E(BOND)=267.058 E(ANGL)=388.648 | | E(IMPR)=85.418 E(VDW )=18.017 E(CDIH)=27.802 E(NOE )=18.469 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1609.638 E(kin)=793.474 temperature=989.577 | | Etotal =816.164 grad(E)=68.299 E(BOND)=297.183 E(ANGL)=385.762 | | E(IMPR)=80.879 E(VDW )=17.121 E(CDIH)=24.674 E(NOE )=10.545 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1623.194 E(kin)=859.202 temperature=1071.549 | | Etotal =763.992 grad(E)=65.199 E(BOND)=258.911 E(ANGL)=360.107 | | E(IMPR)=78.132 E(VDW )=18.061 E(CDIH)=29.074 E(NOE )=19.706 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1623.327 E(kin)=838.147 temperature=1045.291 | | Etotal =785.180 grad(E)=68.494 E(BOND)=303.442 E(ANGL)=356.850 | | E(IMPR)=59.190 E(VDW )=15.302 E(CDIH)=30.269 E(NOE )=20.128 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1616.564 E(kin)=799.532 temperature=997.132 | | Etotal =817.033 grad(E)=69.835 E(BOND)=313.527 E(ANGL)=370.344 | | E(IMPR)=65.360 E(VDW )=15.202 E(CDIH)=31.897 E(NOE )=20.702 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1641.275 E(kin)=794.326 temperature=990.639 | | Etotal =846.949 grad(E)=70.235 E(BOND)=276.944 E(ANGL)=418.074 | | E(IMPR)=79.223 E(VDW )=16.256 E(CDIH)=35.609 E(NOE )=20.842 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1625.104 E(kin)=817.379 temperature=1019.390 | | Etotal =807.725 grad(E)=67.594 E(BOND)=256.514 E(ANGL)=392.086 | | E(IMPR)=77.963 E(VDW )=17.751 E(CDIH)=37.927 E(NOE )=25.483 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1624.072 E(kin)=808.783 temperature=1008.670 | | Etotal =815.289 grad(E)=69.208 E(BOND)=326.397 E(ANGL)=366.209 | | E(IMPR)=59.477 E(VDW )=15.840 E(CDIH)=36.183 E(NOE )=11.184 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1624.511 E(kin)=835.980 temperature=1042.588 | | Etotal =788.531 grad(E)=65.418 E(BOND)=276.625 E(ANGL)=360.693 | | E(IMPR)=79.438 E(VDW )=17.124 E(CDIH)=35.313 E(NOE )=19.337 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1621.796 E(kin)=808.423 temperature=1008.221 | | Etotal =813.373 grad(E)=68.955 E(BOND)=300.934 E(ANGL)=366.832 | | E(IMPR)=80.968 E(VDW )=15.431 E(CDIH)=30.637 E(NOE )=18.570 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1631.793 E(kin)=796.574 temperature=993.443 | | Etotal =835.219 grad(E)=67.652 E(BOND)=285.835 E(ANGL)=388.094 | | E(IMPR)=95.120 E(VDW )=16.741 E(CDIH)=33.185 E(NOE )=16.244 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1616.815 E(kin)=856.650 temperature=1068.367 | | Etotal =760.165 grad(E)=64.007 E(BOND)=269.707 E(ANGL)=357.108 | | E(IMPR)=60.159 E(VDW )=17.950 E(CDIH)=26.972 E(NOE )=28.268 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1615.363 E(kin)=861.729 temperature=1074.701 | | Etotal =753.634 grad(E)=64.956 E(BOND)=259.427 E(ANGL)=354.385 | | E(IMPR)=72.346 E(VDW )=17.778 E(CDIH)=35.692 E(NOE )=14.006 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1622.727 E(kin)=827.509 temperature=1032.024 | | Etotal =795.218 grad(E)=69.148 E(BOND)=279.058 E(ANGL)=380.328 | | E(IMPR)=69.904 E(VDW )=17.011 E(CDIH)=31.065 E(NOE )=17.852 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1623.641 E(kin)=775.813 temperature=967.551 | | Etotal =847.828 grad(E)=71.291 E(BOND)=342.082 E(ANGL)=360.938 | | E(IMPR)=60.087 E(VDW )=16.571 E(CDIH)=30.411 E(NOE )=37.740 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1638.883 E(kin)=823.330 temperature=1026.812 | | Etotal =815.553 grad(E)=69.158 E(BOND)=287.237 E(ANGL)=384.111 | | E(IMPR)=68.170 E(VDW )=17.209 E(CDIH)=30.590 E(NOE )=28.236 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1639.023 E(kin)=806.167 temperature=1005.407 | | Etotal =832.856 grad(E)=70.885 E(BOND)=323.160 E(ANGL)=367.258 | | E(IMPR)=67.818 E(VDW )=19.012 E(CDIH)=30.977 E(NOE )=24.633 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1633.624 E(kin)=788.993 temperature=983.989 | | Etotal =844.631 grad(E)=71.435 E(BOND)=334.726 E(ANGL)=378.404 | | E(IMPR)=73.399 E(VDW )=19.386 E(CDIH)=24.285 E(NOE )=14.430 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1633.515 E(kin)=760.146 temperature=948.012 | | Etotal =873.369 grad(E)=70.437 E(BOND)=300.607 E(ANGL)=413.543 | | E(IMPR)=88.949 E(VDW )=19.768 E(CDIH)=24.084 E(NOE )=26.417 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2733.429 E(kin)=801.298 temperature=999.335 | | Etotal =1932.130 grad(E)=150.217 E(BOND)=301.680 E(ANGL)=950.124 | | E(IMPR)=595.085 E(VDW )=19.390 E(CDIH)=30.045 E(NOE )=35.807 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1811.350 E(kin)=904.266 temperature=1127.751 | | Etotal =907.083 grad(E)=101.319 E(BOND)=266.145 E(ANGL)=406.065 | | E(IMPR)=160.215 E(VDW )=18.673 E(CDIH)=27.360 E(NOE )=28.625 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1737.633 E(kin)=773.592 temperature=964.781 | | Etotal =964.041 grad(E)=101.039 E(BOND)=295.074 E(ANGL)=471.064 | | E(IMPR)=127.162 E(VDW )=19.831 E(CDIH)=28.419 E(NOE )=22.490 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1715.128 E(kin)=826.680 temperature=1030.990 | | Etotal =888.448 grad(E)=100.578 E(BOND)=293.207 E(ANGL)=406.265 | | E(IMPR)=121.844 E(VDW )=20.500 E(CDIH)=26.764 E(NOE )=19.867 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1729.882 E(kin)=828.089 temperature=1032.747 | | Etotal =901.793 grad(E)=98.872 E(BOND)=284.654 E(ANGL)=399.646 | | E(IMPR)=131.939 E(VDW )=20.553 E(CDIH)=25.082 E(NOE )=39.919 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1746.994 E(kin)=823.240 temperature=1026.700 | | Etotal =923.754 grad(E)=99.386 E(BOND)=269.708 E(ANGL)=457.801 | | E(IMPR)=123.760 E(VDW )=21.322 E(CDIH)=23.827 E(NOE )=27.336 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1737.669 E(kin)=812.441 temperature=1013.232 | | Etotal =925.228 grad(E)=104.089 E(BOND)=317.834 E(ANGL)=413.130 | | E(IMPR)=121.331 E(VDW )=21.409 E(CDIH)=37.525 E(NOE )=13.998 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1727.378 E(kin)=794.688 temperature=991.091 | | Etotal =932.690 grad(E)=103.282 E(BOND)=294.848 E(ANGL)=403.786 | | E(IMPR)=158.399 E(VDW )=23.034 E(CDIH)=35.431 E(NOE )=17.191 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1765.274 E(kin)=836.100 temperature=1042.737 | | Etotal =929.174 grad(E)=104.886 E(BOND)=291.607 E(ANGL)=420.560 | | E(IMPR)=145.124 E(VDW )=21.975 E(CDIH)=32.945 E(NOE )=16.964 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1732.983 E(kin)=827.196 temperature=1031.633 | | Etotal =905.787 grad(E)=101.866 E(BOND)=292.905 E(ANGL)=412.428 | | E(IMPR)=132.483 E(VDW )=20.558 E(CDIH)=35.072 E(NOE )=12.340 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1731.030 E(kin)=771.708 temperature=962.432 | | Etotal =959.322 grad(E)=104.472 E(BOND)=311.453 E(ANGL)=435.462 | | E(IMPR)=143.663 E(VDW )=20.304 E(CDIH)=29.228 E(NOE )=19.212 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1715.200 E(kin)=784.850 temperature=978.822 | | Etotal =930.350 grad(E)=105.930 E(BOND)=314.330 E(ANGL)=437.074 | | E(IMPR)=109.842 E(VDW )=20.214 E(CDIH)=22.617 E(NOE )=26.273 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1736.469 E(kin)=806.486 temperature=1005.805 | | Etotal =929.983 grad(E)=104.485 E(BOND)=305.627 E(ANGL)=404.799 | | E(IMPR)=149.854 E(VDW )=20.944 E(CDIH)=28.141 E(NOE )=20.617 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1715.247 E(kin)=771.879 temperature=962.644 | | Etotal =943.368 grad(E)=100.237 E(BOND)=307.570 E(ANGL)=444.245 | | E(IMPR)=119.136 E(VDW )=20.931 E(CDIH)=37.785 E(NOE )=13.701 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1727.388 E(kin)=784.905 temperature=978.890 | | Etotal =942.483 grad(E)=103.148 E(BOND)=338.323 E(ANGL)=412.474 | | E(IMPR)=116.701 E(VDW )=19.792 E(CDIH)=37.148 E(NOE )=18.045 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1725.640 E(kin)=825.941 temperature=1030.068 | | Etotal =899.699 grad(E)=102.574 E(BOND)=312.214 E(ANGL)=397.972 | | E(IMPR)=116.905 E(VDW )=19.637 E(CDIH)=28.799 E(NOE )=24.171 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1731.382 E(kin)=774.249 temperature=965.601 | | Etotal =957.133 grad(E)=103.612 E(BOND)=350.987 E(ANGL)=450.456 | | E(IMPR)=91.359 E(VDW )=19.239 E(CDIH)=31.713 E(NOE )=13.380 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1723.911 E(kin)=800.002 temperature=997.718 | | Etotal =923.909 grad(E)=102.938 E(BOND)=264.888 E(ANGL)=456.748 | | E(IMPR)=132.888 E(VDW )=19.694 E(CDIH)=38.933 E(NOE )=10.759 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1722.841 E(kin)=816.224 temperature=1017.949 | | Etotal =906.617 grad(E)=99.444 E(BOND)=301.588 E(ANGL)=410.204 | | E(IMPR)=116.213 E(VDW )=20.372 E(CDIH)=43.283 E(NOE )=14.957 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1733.626 E(kin)=744.486 temperature=928.482 | | Etotal =989.140 grad(E)=107.684 E(BOND)=312.617 E(ANGL)=475.124 | | E(IMPR)=119.439 E(VDW )=19.516 E(CDIH)=42.395 E(NOE )=20.049 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1739.439 E(kin)=828.041 temperature=1032.687 | | Etotal =911.398 grad(E)=100.388 E(BOND)=301.665 E(ANGL)=426.876 | | E(IMPR)=104.534 E(VDW )=18.127 E(CDIH)=38.839 E(NOE )=21.357 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1726.669 E(kin)=798.659 temperature=996.043 | | Etotal =928.010 grad(E)=103.394 E(BOND)=302.640 E(ANGL)=442.748 | | E(IMPR)=106.777 E(VDW )=16.787 E(CDIH)=41.566 E(NOE )=17.493 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1719.923 E(kin)=761.328 temperature=949.486 | | Etotal =958.596 grad(E)=102.160 E(BOND)=290.515 E(ANGL)=479.701 | | E(IMPR)=116.210 E(VDW )=16.335 E(CDIH)=35.157 E(NOE )=20.678 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1716.761 E(kin)=802.172 temperature=1000.425 | | Etotal =914.589 grad(E)=103.941 E(BOND)=289.848 E(ANGL)=433.643 | | E(IMPR)=127.966 E(VDW )=16.535 E(CDIH)=34.665 E(NOE )=11.932 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1731.625 E(kin)=829.448 temperature=1034.442 | | Etotal =902.177 grad(E)=101.372 E(BOND)=294.869 E(ANGL)=417.465 | | E(IMPR)=116.602 E(VDW )=16.375 E(CDIH)=35.982 E(NOE )=20.883 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1701.514 E(kin)=784.958 temperature=978.956 | | Etotal =916.556 grad(E)=96.289 E(BOND)=296.115 E(ANGL)=435.073 | | E(IMPR)=120.146 E(VDW )=16.727 E(CDIH)=32.327 E(NOE )=16.169 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1707.547 E(kin)=756.051 temperature=942.905 | | Etotal =951.496 grad(E)=102.621 E(BOND)=340.285 E(ANGL)=431.041 | | E(IMPR)=119.245 E(VDW )=19.055 E(CDIH)=25.449 E(NOE )=16.421 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1714.537 E(kin)=870.862 temperature=1086.091 | | Etotal =843.675 grad(E)=95.609 E(BOND)=297.521 E(ANGL)=394.398 | | E(IMPR)=96.523 E(VDW )=19.178 E(CDIH)=20.467 E(NOE )=15.588 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1733.298 E(kin)=797.619 temperature=994.747 | | Etotal =935.678 grad(E)=102.213 E(BOND)=354.974 E(ANGL)=407.115 | | E(IMPR)=105.807 E(VDW )=18.801 E(CDIH)=21.028 E(NOE )=27.954 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1725.618 E(kin)=787.907 temperature=982.635 | | Etotal =937.710 grad(E)=101.459 E(BOND)=340.606 E(ANGL)=407.055 | | E(IMPR)=116.599 E(VDW )=18.969 E(CDIH)=27.898 E(NOE )=26.582 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1703.393 E(kin)=829.699 temperature=1034.754 | | Etotal =873.695 grad(E)=98.071 E(BOND)=304.769 E(ANGL)=395.179 | | E(IMPR)=106.861 E(VDW )=19.743 E(CDIH)=34.027 E(NOE )=13.116 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1711.845 E(kin)=841.360 temperature=1049.298 | | Etotal =870.485 grad(E)=96.717 E(BOND)=278.121 E(ANGL)=416.403 | | E(IMPR)=109.860 E(VDW )=19.962 E(CDIH)=25.124 E(NOE )=21.015 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1703.096 E(kin)=848.052 temperature=1057.644 | | Etotal =855.044 grad(E)=96.425 E(BOND)=277.202 E(ANGL)=407.587 | | E(IMPR)=101.947 E(VDW )=19.393 E(CDIH)=26.975 E(NOE )=21.940 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1719.451 E(kin)=816.558 temperature=1018.366 | | Etotal =902.893 grad(E)=101.180 E(BOND)=291.685 E(ANGL)=418.296 | | E(IMPR)=114.535 E(VDW )=19.489 E(CDIH)=36.163 E(NOE )=22.726 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1712.052 E(kin)=831.271 temperature=1036.716 | | Etotal =880.781 grad(E)=97.145 E(BOND)=286.407 E(ANGL)=425.199 | | E(IMPR)=100.869 E(VDW )=20.078 E(CDIH)=24.026 E(NOE )=24.202 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1709.302 E(kin)=830.513 temperature=1035.770 | | Etotal =878.789 grad(E)=99.657 E(BOND)=313.342 E(ANGL)=381.569 | | E(IMPR)=112.377 E(VDW )=20.365 E(CDIH)=31.198 E(NOE )=19.937 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1729.649 E(kin)=783.455 temperature=977.082 | | Etotal =946.194 grad(E)=104.203 E(BOND)=333.388 E(ANGL)=445.853 | | E(IMPR)=98.524 E(VDW )=18.149 E(CDIH)=34.479 E(NOE )=15.801 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1744.849 E(kin)=759.793 temperature=947.572 | | Etotal =985.055 grad(E)=104.565 E(BOND)=365.358 E(ANGL)=440.446 | | E(IMPR)=106.272 E(VDW )=16.311 E(CDIH)=30.139 E(NOE )=26.529 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1757.236 E(kin)=790.882 temperature=986.344 | | Etotal =966.354 grad(E)=109.222 E(BOND)=300.296 E(ANGL)=458.114 | | E(IMPR)=128.541 E(VDW )=16.920 E(CDIH)=38.909 E(NOE )=23.573 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1724.996 E(kin)=766.287 temperature=955.671 | | Etotal =958.709 grad(E)=105.687 E(BOND)=310.780 E(ANGL)=428.438 | | E(IMPR)=152.187 E(VDW )=16.983 E(CDIH)=34.837 E(NOE )=15.483 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1723.123 E(kin)=794.869 temperature=991.317 | | Etotal =928.254 grad(E)=106.079 E(BOND)=285.751 E(ANGL)=450.173 | | E(IMPR)=126.903 E(VDW )=15.265 E(CDIH)=35.754 E(NOE )=14.407 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1734.783 E(kin)=823.094 temperature=1026.517 | | Etotal =911.689 grad(E)=101.096 E(BOND)=290.000 E(ANGL)=431.176 | | E(IMPR)=124.020 E(VDW )=14.590 E(CDIH)=35.179 E(NOE )=16.725 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1717.668 E(kin)=796.224 temperature=993.006 | | Etotal =921.445 grad(E)=104.381 E(BOND)=284.887 E(ANGL)=449.231 | | E(IMPR)=118.022 E(VDW )=17.250 E(CDIH)=34.215 E(NOE )=17.839 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1714.769 E(kin)=815.839 temperature=1017.469 | | Etotal =898.931 grad(E)=100.782 E(BOND)=310.513 E(ANGL)=416.533 | | E(IMPR)=103.762 E(VDW )=18.560 E(CDIH)=31.433 E(NOE )=18.130 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1736.116 E(kin)=799.048 temperature=996.528 | | Etotal =937.069 grad(E)=102.862 E(BOND)=311.844 E(ANGL)=432.396 | | E(IMPR)=118.716 E(VDW )=18.916 E(CDIH)=28.376 E(NOE )=26.821 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1739.714 E(kin)=760.772 temperature=948.792 | | Etotal =978.943 grad(E)=106.754 E(BOND)=326.838 E(ANGL)=460.944 | | E(IMPR)=121.368 E(VDW )=22.080 E(CDIH)=27.734 E(NOE )=19.979 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1739.454 E(kin)=795.391 temperature=991.968 | | Etotal =944.063 grad(E)=105.779 E(BOND)=304.444 E(ANGL)=443.878 | | E(IMPR)=114.479 E(VDW )=24.484 E(CDIH)=24.728 E(NOE )=32.049 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1736.292 E(kin)=794.642 temperature=991.034 | | Etotal =941.650 grad(E)=100.811 E(BOND)=302.981 E(ANGL)=459.712 | | E(IMPR)=102.312 E(VDW )=24.453 E(CDIH)=25.809 E(NOE )=26.383 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1731.539 E(kin)=788.656 temperature=983.569 | | Etotal =942.882 grad(E)=100.590 E(BOND)=299.905 E(ANGL)=453.094 | | E(IMPR)=114.214 E(VDW )=25.142 E(CDIH)=25.650 E(NOE )=24.877 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1770.375 E(kin)=852.955 temperature=1063.758 | | Etotal =917.420 grad(E)=101.828 E(BOND)=297.193 E(ANGL)=427.093 | | E(IMPR)=116.195 E(VDW )=26.814 E(CDIH)=27.967 E(NOE )=22.158 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1752.408 E(kin)=802.382 temperature=1000.687 | | Etotal =950.026 grad(E)=102.799 E(BOND)=349.073 E(ANGL)=414.305 | | E(IMPR)=117.819 E(VDW )=27.093 E(CDIH)=26.652 E(NOE )=15.084 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1737.654 E(kin)=799.588 temperature=997.202 | | Etotal =938.066 grad(E)=102.067 E(BOND)=314.799 E(ANGL)=422.126 | | E(IMPR)=120.174 E(VDW )=28.821 E(CDIH)=30.537 E(NOE )=21.610 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1732.515 E(kin)=767.792 temperature=957.548 | | Etotal =964.723 grad(E)=106.549 E(BOND)=300.407 E(ANGL)=460.509 | | E(IMPR)=127.889 E(VDW )=28.658 E(CDIH)=26.100 E(NOE )=21.160 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1765.149 E(kin)=799.048 temperature=996.528 | | Etotal =966.101 grad(E)=104.774 E(BOND)=331.983 E(ANGL)=439.214 | | E(IMPR)=128.041 E(VDW )=27.389 E(CDIH)=24.818 E(NOE )=14.655 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1750.157 E(kin)=784.861 temperature=978.835 | | Etotal =965.296 grad(E)=106.762 E(BOND)=311.098 E(ANGL)=441.243 | | E(IMPR)=136.314 E(VDW )=27.478 E(CDIH)=28.073 E(NOE )=21.089 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1741.429 E(kin)=798.204 temperature=995.476 | | Etotal =943.224 grad(E)=104.325 E(BOND)=287.960 E(ANGL)=431.239 | | E(IMPR)=135.190 E(VDW )=25.678 E(CDIH)=43.312 E(NOE )=19.846 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1748.775 E(kin)=773.925 temperature=965.197 | | Etotal =974.850 grad(E)=105.494 E(BOND)=307.716 E(ANGL)=458.069 | | E(IMPR)=126.970 E(VDW )=21.929 E(CDIH)=40.403 E(NOE )=19.763 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1757.559 E(kin)=785.582 temperature=979.734 | | Etotal =971.978 grad(E)=104.779 E(BOND)=338.070 E(ANGL)=427.519 | | E(IMPR)=121.432 E(VDW )=18.073 E(CDIH)=38.017 E(NOE )=28.867 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1734.489 E(kin)=774.774 temperature=966.255 | | Etotal =959.716 grad(E)=107.991 E(BOND)=324.800 E(ANGL)=405.974 | | E(IMPR)=149.247 E(VDW )=17.332 E(CDIH)=40.067 E(NOE )=22.296 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1725.404 E(kin)=793.413 temperature=989.501 | | Etotal =931.991 grad(E)=106.707 E(BOND)=333.970 E(ANGL)=388.433 | | E(IMPR)=140.538 E(VDW )=15.933 E(CDIH)=37.253 E(NOE )=15.864 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1743.762 E(kin)=846.125 temperature=1055.240 | | Etotal =897.637 grad(E)=104.065 E(BOND)=275.135 E(ANGL)=416.689 | | E(IMPR)=125.245 E(VDW )=15.687 E(CDIH)=44.062 E(NOE )=20.819 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1749.651 E(kin)=768.027 temperature=957.841 | | Etotal =981.623 grad(E)=106.969 E(BOND)=331.625 E(ANGL)=433.351 | | E(IMPR)=130.180 E(VDW )=17.254 E(CDIH)=49.766 E(NOE )=19.447 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1747.337 E(kin)=834.232 temperature=1040.408 | | Etotal =913.105 grad(E)=105.594 E(BOND)=291.828 E(ANGL)=409.649 | | E(IMPR)=135.626 E(VDW )=15.758 E(CDIH)=43.619 E(NOE )=16.624 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1746.626 E(kin)=739.105 temperature=921.771 | | Etotal =1007.521 grad(E)=111.287 E(BOND)=352.888 E(ANGL)=434.226 | | E(IMPR)=152.892 E(VDW )=16.437 E(CDIH)=33.336 E(NOE )=17.743 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1715.308 E(kin)=811.952 temperature=1012.621 | | Etotal =903.356 grad(E)=105.156 E(BOND)=267.945 E(ANGL)=405.196 | | E(IMPR)=150.980 E(VDW )=16.989 E(CDIH)=36.938 E(NOE )=25.308 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1743.321 E(kin)=775.739 temperature=967.459 | | Etotal =967.581 grad(E)=112.074 E(BOND)=299.237 E(ANGL)=449.230 | | E(IMPR)=141.271 E(VDW )=18.806 E(CDIH)=35.191 E(NOE )=23.846 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1739.635 E(kin)=802.250 temperature=1000.522 | | Etotal =937.385 grad(E)=109.421 E(BOND)=324.635 E(ANGL)=388.333 | | E(IMPR)=151.084 E(VDW )=18.346 E(CDIH)=33.983 E(NOE )=21.003 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1737.576 E(kin)=868.512 temperature=1083.160 | | Etotal =869.064 grad(E)=105.161 E(BOND)=256.868 E(ANGL)=412.595 | | E(IMPR)=126.692 E(VDW )=18.476 E(CDIH)=32.309 E(NOE )=22.123 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1718.776 E(kin)=828.342 temperature=1033.063 | | Etotal =890.434 grad(E)=99.890 E(BOND)=264.488 E(ANGL)=425.402 | | E(IMPR)=127.837 E(VDW )=18.452 E(CDIH)=24.588 E(NOE )=29.666 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1744.506 E(kin)=743.737 temperature=927.548 | | Etotal =1000.768 grad(E)=109.170 E(BOND)=366.490 E(ANGL)=474.302 | | E(IMPR)=94.760 E(VDW )=19.281 E(CDIH)=30.795 E(NOE )=15.141 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1737.493 E(kin)=825.268 temperature=1029.228 | | Etotal =912.226 grad(E)=104.223 E(BOND)=324.046 E(ANGL)=425.538 | | E(IMPR)=95.850 E(VDW )=18.846 E(CDIH)=31.829 E(NOE )=16.115 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1706.404 E(kin)=822.893 temperature=1026.267 | | Etotal =883.510 grad(E)=101.888 E(BOND)=308.737 E(ANGL)=397.218 | | E(IMPR)=112.118 E(VDW )=17.011 E(CDIH)=30.700 E(NOE )=17.726 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1711.077 E(kin)=820.532 temperature=1023.322 | | Etotal =890.545 grad(E)=103.742 E(BOND)=288.083 E(ANGL)=421.463 | | E(IMPR)=122.233 E(VDW )=14.716 E(CDIH)=27.643 E(NOE )=16.406 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1721.384 E(kin)=754.819 temperature=941.368 | | Etotal =966.565 grad(E)=108.873 E(BOND)=340.942 E(ANGL)=441.968 | | E(IMPR)=114.118 E(VDW )=14.027 E(CDIH)=34.831 E(NOE )=20.679 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1733.986 E(kin)=850.078 temperature=1060.170 | | Etotal =883.909 grad(E)=100.694 E(BOND)=291.664 E(ANGL)=411.537 | | E(IMPR)=104.579 E(VDW )=14.198 E(CDIH)=37.955 E(NOE )=23.976 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1716.638 E(kin)=794.993 temperature=991.472 | | Etotal =921.645 grad(E)=99.739 E(BOND)=369.363 E(ANGL)=401.712 | | E(IMPR)=87.721 E(VDW )=15.003 E(CDIH)=32.943 E(NOE )=14.904 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1737.046 E(kin)=835.102 temperature=1041.493 | | Etotal =901.944 grad(E)=103.247 E(BOND)=313.418 E(ANGL)=399.902 | | E(IMPR)=116.757 E(VDW )=12.873 E(CDIH)=40.270 E(NOE )=18.725 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1740.651 E(kin)=848.114 temperature=1057.721 | | Etotal =892.537 grad(E)=105.007 E(BOND)=325.809 E(ANGL)=393.265 | | E(IMPR)=102.006 E(VDW )=12.944 E(CDIH)=29.876 E(NOE )=28.637 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1688.898 E(kin)=805.837 temperature=1004.996 | | Etotal =883.061 grad(E)=100.730 E(BOND)=275.210 E(ANGL)=444.287 | | E(IMPR)=107.152 E(VDW )=14.985 E(CDIH)=24.420 E(NOE )=17.006 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1710.590 E(kin)=811.469 temperature=1012.020 | | Etotal =899.121 grad(E)=102.568 E(BOND)=328.330 E(ANGL)=425.389 | | E(IMPR)=82.608 E(VDW )=16.644 E(CDIH)=22.466 E(NOE )=23.684 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1727.498 E(kin)=747.528 temperature=932.276 | | Etotal =979.969 grad(E)=109.154 E(BOND)=338.160 E(ANGL)=430.515 | | E(IMPR)=147.868 E(VDW )=15.581 E(CDIH)=24.969 E(NOE )=22.876 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1699.430 E(kin)=826.135 temperature=1030.310 | | Etotal =873.295 grad(E)=98.027 E(BOND)=309.703 E(ANGL)=407.843 | | E(IMPR)=87.460 E(VDW )=15.604 E(CDIH)=27.572 E(NOE )=25.113 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1705.215 E(kin)=810.393 temperature=1010.678 | | Etotal =894.822 grad(E)=97.166 E(BOND)=296.818 E(ANGL)=433.846 | | E(IMPR)=100.586 E(VDW )=14.798 E(CDIH)=31.842 E(NOE )=16.933 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1721.474 E(kin)=805.996 temperature=1005.193 | | Etotal =915.478 grad(E)=101.708 E(BOND)=332.079 E(ANGL)=419.924 | | E(IMPR)=101.444 E(VDW )=14.073 E(CDIH)=27.912 E(NOE )=20.046 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1700.006 E(kin)=852.237 temperature=1062.863 | | Etotal =847.768 grad(E)=98.886 E(BOND)=295.272 E(ANGL)=396.017 | | E(IMPR)=106.543 E(VDW )=12.691 E(CDIH)=22.985 E(NOE )=14.261 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1702.681 E(kin)=805.908 temperature=1005.084 | | Etotal =896.773 grad(E)=100.554 E(BOND)=315.759 E(ANGL)=417.173 | | E(IMPR)=109.953 E(VDW )=13.192 E(CDIH)=26.775 E(NOE )=13.921 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1712.451 E(kin)=758.037 temperature=945.382 | | Etotal =954.413 grad(E)=105.879 E(BOND)=294.550 E(ANGL)=501.740 | | E(IMPR)=102.582 E(VDW )=13.510 E(CDIH)=30.751 E(NOE )=11.280 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1708.730 E(kin)=778.862 temperature=971.353 | | Etotal =929.868 grad(E)=106.137 E(BOND)=288.922 E(ANGL)=473.337 | | E(IMPR)=113.931 E(VDW )=12.589 E(CDIH)=28.118 E(NOE )=12.971 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1697.757 E(kin)=827.836 temperature=1032.431 | | Etotal =869.921 grad(E)=99.734 E(BOND)=306.241 E(ANGL)=410.306 | | E(IMPR)=91.852 E(VDW )=11.870 E(CDIH)=29.833 E(NOE )=19.820 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1715.005 E(kin)=782.615 temperature=976.034 | | Etotal =932.391 grad(E)=102.559 E(BOND)=314.198 E(ANGL)=438.886 | | E(IMPR)=106.072 E(VDW )=12.117 E(CDIH)=34.014 E(NOE )=27.104 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1753.549 E(kin)=774.448 temperature=965.848 | | Etotal =979.101 grad(E)=107.270 E(BOND)=329.900 E(ANGL)=455.226 | | E(IMPR)=126.175 E(VDW )=12.353 E(CDIH)=36.453 E(NOE )=18.993 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1732.722 E(kin)=797.930 temperature=995.135 | | Etotal =934.792 grad(E)=103.029 E(BOND)=299.589 E(ANGL)=435.990 | | E(IMPR)=125.007 E(VDW )=12.709 E(CDIH)=34.191 E(NOE )=27.306 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1710.028 E(kin)=831.417 temperature=1036.898 | | Etotal =878.611 grad(E)=99.030 E(BOND)=291.354 E(ANGL)=439.380 | | E(IMPR)=83.662 E(VDW )=13.184 E(CDIH)=35.206 E(NOE )=15.824 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1716.254 E(kin)=825.305 temperature=1029.275 | | Etotal =890.949 grad(E)=101.349 E(BOND)=345.212 E(ANGL)=385.697 | | E(IMPR)=93.459 E(VDW )=13.894 E(CDIH)=36.815 E(NOE )=15.871 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1725.874 E(kin)=774.408 temperature=965.799 | | Etotal =951.465 grad(E)=105.488 E(BOND)=330.638 E(ANGL)=446.558 | | E(IMPR)=113.657 E(VDW )=13.992 E(CDIH)=31.711 E(NOE )=14.910 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1716.466 E(kin)=814.606 temperature=1015.932 | | Etotal =901.859 grad(E)=100.696 E(BOND)=326.324 E(ANGL)=388.178 | | E(IMPR)=132.365 E(VDW )=14.676 E(CDIH)=30.087 E(NOE )=10.230 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1730.196 E(kin)=780.919 temperature=973.919 | | Etotal =949.277 grad(E)=103.080 E(BOND)=317.833 E(ANGL)=450.459 | | E(IMPR)=113.771 E(VDW )=15.379 E(CDIH)=31.419 E(NOE )=20.417 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1745.781 E(kin)=764.269 temperature=953.154 | | Etotal =981.512 grad(E)=107.720 E(BOND)=335.739 E(ANGL)=467.635 | | E(IMPR)=110.607 E(VDW )=17.266 E(CDIH)=38.011 E(NOE )=12.254 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1732.947 E(kin)=820.007 temperature=1022.667 | | Etotal =912.940 grad(E)=102.358 E(BOND)=287.227 E(ANGL)=434.961 | | E(IMPR)=125.013 E(VDW )=17.322 E(CDIH)=29.697 E(NOE )=18.720 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1735.969 E(kin)=801.727 temperature=999.870 | | Etotal =934.242 grad(E)=105.322 E(BOND)=323.485 E(ANGL)=439.704 | | E(IMPR)=114.046 E(VDW )=17.334 E(CDIH)=28.851 E(NOE )=10.824 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1724.501 E(kin)=785.766 temperature=979.964 | | Etotal =938.735 grad(E)=108.312 E(BOND)=315.700 E(ANGL)=437.828 | | E(IMPR)=126.254 E(VDW )=18.593 E(CDIH)=26.455 E(NOE )=13.905 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1755.026 E(kin)=788.454 temperature=983.316 | | Etotal =966.572 grad(E)=109.532 E(BOND)=289.163 E(ANGL)=454.163 | | E(IMPR)=146.296 E(VDW )=19.922 E(CDIH)=27.430 E(NOE )=29.597 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1739.665 E(kin)=728.183 temperature=908.149 | | Etotal =1011.483 grad(E)=110.402 E(BOND)=353.438 E(ANGL)=441.905 | | E(IMPR)=143.470 E(VDW )=19.672 E(CDIH)=30.632 E(NOE )=22.366 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1757.322 E(kin)=784.298 temperature=978.133 | | Etotal =973.024 grad(E)=104.403 E(BOND)=359.281 E(ANGL)=438.182 | | E(IMPR)=106.159 E(VDW )=17.873 E(CDIH)=28.551 E(NOE )=22.978 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1727.925 E(kin)=837.328 temperature=1044.269 | | Etotal =890.597 grad(E)=98.789 E(BOND)=300.003 E(ANGL)=430.570 | | E(IMPR)=88.685 E(VDW )=16.579 E(CDIH)=31.813 E(NOE )=22.947 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1739.445 E(kin)=815.155 temperature=1016.616 | | Etotal =924.290 grad(E)=105.930 E(BOND)=332.168 E(ANGL)=394.551 | | E(IMPR)=123.571 E(VDW )=15.636 E(CDIH)=30.715 E(NOE )=27.649 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1735.858 E(kin)=819.564 temperature=1022.115 | | Etotal =916.294 grad(E)=102.077 E(BOND)=319.181 E(ANGL)=407.777 | | E(IMPR)=116.849 E(VDW )=15.505 E(CDIH)=36.912 E(NOE )=20.071 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1741.861 E(kin)=793.645 temperature=989.790 | | Etotal =948.216 grad(E)=103.571 E(BOND)=361.576 E(ANGL)=393.142 | | E(IMPR)=124.863 E(VDW )=14.794 E(CDIH)=38.885 E(NOE )=14.956 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1740.756 E(kin)=778.690 temperature=971.140 | | Etotal =962.065 grad(E)=107.756 E(BOND)=311.673 E(ANGL)=463.482 | | E(IMPR)=110.742 E(VDW )=13.932 E(CDIH)=38.881 E(NOE )=23.356 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1730.993 E(kin)=821.510 temperature=1024.541 | | Etotal =909.484 grad(E)=103.997 E(BOND)=303.952 E(ANGL)=432.173 | | E(IMPR)=108.235 E(VDW )=14.326 E(CDIH)=33.865 E(NOE )=16.932 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1730.883 E(kin)=822.176 temperature=1025.372 | | Etotal =908.707 grad(E)=105.220 E(BOND)=287.208 E(ANGL)=427.774 | | E(IMPR)=126.638 E(VDW )=14.370 E(CDIH)=31.275 E(NOE )=21.442 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1733.414 E(kin)=775.362 temperature=966.989 | | Etotal =958.052 grad(E)=103.423 E(BOND)=339.480 E(ANGL)=464.081 | | E(IMPR)=97.816 E(VDW )=14.682 E(CDIH)=26.312 E(NOE )=15.681 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1709.679 E(kin)=794.511 temperature=990.870 | | Etotal =915.168 grad(E)=102.611 E(BOND)=301.271 E(ANGL)=458.353 | | E(IMPR)=100.534 E(VDW )=14.759 E(CDIH)=27.923 E(NOE )=12.328 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1739.891 E(kin)=812.827 temperature=1013.713 | | Etotal =927.063 grad(E)=102.739 E(BOND)=302.415 E(ANGL)=434.618 | | E(IMPR)=115.705 E(VDW )=15.724 E(CDIH)=32.366 E(NOE )=26.236 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1721.165 E(kin)=847.509 temperature=1056.967 | | Etotal =873.655 grad(E)=98.953 E(BOND)=289.115 E(ANGL)=400.836 | | E(IMPR)=125.445 E(VDW )=15.708 E(CDIH)=23.753 E(NOE )=18.798 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1699.206 E(kin)=833.198 temperature=1039.118 | | Etotal =866.008 grad(E)=96.547 E(BOND)=329.168 E(ANGL)=386.950 | | E(IMPR)=90.698 E(VDW )=17.304 E(CDIH)=25.014 E(NOE )=16.875 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1703.236 E(kin)=837.359 temperature=1044.308 | | Etotal =865.877 grad(E)=101.221 E(BOND)=254.622 E(ANGL)=453.473 | | E(IMPR)=98.969 E(VDW )=17.395 E(CDIH)=28.409 E(NOE )=13.009 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1715.918 E(kin)=778.070 temperature=970.366 | | Etotal =937.848 grad(E)=107.865 E(BOND)=330.312 E(ANGL)=442.826 | | E(IMPR)=109.159 E(VDW )=15.940 E(CDIH)=30.171 E(NOE )=9.440 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1702.210 E(kin)=802.919 temperature=1001.356 | | Etotal =899.292 grad(E)=98.937 E(BOND)=310.409 E(ANGL)=421.560 | | E(IMPR)=111.177 E(VDW )=15.137 E(CDIH)=33.348 E(NOE )=7.661 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1721.720 E(kin)=814.408 temperature=1015.685 | | Etotal =907.312 grad(E)=103.843 E(BOND)=323.467 E(ANGL)=396.567 | | E(IMPR)=127.914 E(VDW )=14.445 E(CDIH)=34.074 E(NOE )=10.846 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1730.401 E(kin)=766.559 temperature=956.010 | | Etotal =963.841 grad(E)=104.799 E(BOND)=328.624 E(ANGL)=467.066 | | E(IMPR)=105.999 E(VDW )=15.439 E(CDIH)=32.847 E(NOE )=13.867 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1723.795 E(kin)=751.380 temperature=937.079 | | Etotal =972.415 grad(E)=108.170 E(BOND)=362.603 E(ANGL)=444.193 | | E(IMPR)=102.867 E(VDW )=14.852 E(CDIH)=32.492 E(NOE )=15.409 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1717.034 E(kin)=778.357 temperature=970.723 | | Etotal =938.678 grad(E)=102.926 E(BOND)=319.768 E(ANGL)=446.957 | | E(IMPR)=114.687 E(VDW )=15.704 E(CDIH)=29.014 E(NOE )=12.547 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1727.635 E(kin)=774.365 temperature=965.746 | | Etotal =953.270 grad(E)=107.982 E(BOND)=302.149 E(ANGL)=443.241 | | E(IMPR)=136.309 E(VDW )=16.378 E(CDIH)=39.273 E(NOE )=15.920 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1740.108 E(kin)=770.789 temperature=961.286 | | Etotal =969.319 grad(E)=108.803 E(BOND)=317.572 E(ANGL)=426.551 | | E(IMPR)=161.829 E(VDW )=16.717 E(CDIH)=36.363 E(NOE )=10.287 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1707.706 E(kin)=775.400 temperature=967.036 | | Etotal =932.306 grad(E)=103.023 E(BOND)=310.322 E(ANGL)=447.560 | | E(IMPR)=113.166 E(VDW )=16.774 E(CDIH)=27.832 E(NOE )=16.652 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1712.709 E(kin)=797.520 temperature=994.623 | | Etotal =915.189 grad(E)=102.699 E(BOND)=331.916 E(ANGL)=424.664 | | E(IMPR)=98.679 E(VDW )=17.056 E(CDIH)=24.684 E(NOE )=18.190 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1738.667 E(kin)=812.901 temperature=1013.805 | | Etotal =925.766 grad(E)=101.075 E(BOND)=336.144 E(ANGL)=409.817 | | E(IMPR)=120.748 E(VDW )=17.352 E(CDIH)=26.320 E(NOE )=15.385 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1718.050 E(kin)=803.115 temperature=1001.600 | | Etotal =914.936 grad(E)=100.701 E(BOND)=333.503 E(ANGL)=426.487 | | E(IMPR)=95.771 E(VDW )=17.282 E(CDIH)=29.777 E(NOE )=12.115 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1723.421 E(kin)=813.457 temperature=1014.499 | | Etotal =909.963 grad(E)=103.020 E(BOND)=312.866 E(ANGL)=408.971 | | E(IMPR)=112.218 E(VDW )=17.949 E(CDIH)=35.075 E(NOE )=22.884 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1743.335 E(kin)=827.237 temperature=1031.684 | | Etotal =916.098 grad(E)=100.948 E(BOND)=297.989 E(ANGL)=410.406 | | E(IMPR)=138.939 E(VDW )=17.647 E(CDIH)=35.584 E(NOE )=15.532 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1694.974 E(kin)=807.445 temperature=1007.000 | | Etotal =887.529 grad(E)=100.696 E(BOND)=291.172 E(ANGL)=439.019 | | E(IMPR)=94.827 E(VDW )=16.561 E(CDIH)=33.272 E(NOE )=12.679 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1716.109 E(kin)=782.286 temperature=975.624 | | Etotal =933.822 grad(E)=100.934 E(BOND)=324.485 E(ANGL)=441.795 | | E(IMPR)=105.207 E(VDW )=15.848 E(CDIH)=34.152 E(NOE )=12.335 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1725.019 E(kin)=816.450 temperature=1018.232 | | Etotal =908.569 grad(E)=101.645 E(BOND)=315.380 E(ANGL)=429.783 | | E(IMPR)=107.839 E(VDW )=14.408 E(CDIH)=29.846 E(NOE )=11.314 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2930.678 E(kin)=802.555 temperature=1000.903 | | Etotal =2128.123 grad(E)=123.160 E(BOND)=280.732 E(ANGL)=446.157 | | E(IMPR)=128.844 E(VDW )=9.055 E(CDIH)=1248.967 E(NOE )=14.367 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1546.722 E(kin)=744.231 temperature=928.164 | | Etotal =802.491 grad(E)=83.608 E(BOND)=183.851 E(ANGL)=351.639 | | E(IMPR)=120.636 E(VDW )=19.227 E(CDIH)=92.646 E(NOE )=34.492 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977015 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1553.571 E(kin)=744.231 temperature=928.164 | | Etotal =809.339 grad(E)=83.610 E(BOND)=183.851 E(ANGL)=351.639 | | E(IMPR)=120.636 E(VDW )=26.076 E(CDIH)=92.646 E(NOE )=34.492 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1477.062 E(kin)=727.727 temperature=907.581 | | Etotal =749.335 grad(E)=78.020 E(BOND)=189.725 E(ANGL)=347.418 | | E(IMPR)=68.446 E(VDW )=11.897 E(CDIH)=18.729 E(NOE )=113.119 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00842 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1480.976 E(kin)=727.727 temperature=907.581 | | Etotal =753.249 grad(E)=78.021 E(BOND)=189.725 E(ANGL)=347.418 | | E(IMPR)=68.446 E(VDW )=15.811 E(CDIH)=18.729 E(NOE )=113.119 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1449.454 E(kin)=695.057 temperature=866.837 | | Etotal =754.397 grad(E)=81.746 E(BOND)=228.913 E(ANGL)=325.684 | | E(IMPR)=77.597 E(VDW )=12.689 E(CDIH)=17.072 E(NOE )=92.442 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01981 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1453.409 E(kin)=695.057 temperature=866.837 | | Etotal =758.352 grad(E)=81.749 E(BOND)=228.913 E(ANGL)=325.684 | | E(IMPR)=77.597 E(VDW )=16.645 E(CDIH)=17.072 E(NOE )=92.442 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1339.778 E(kin)=640.517 temperature=798.817 | | Etotal =699.261 grad(E)=74.094 E(BOND)=180.744 E(ANGL)=301.079 | | E(IMPR)=84.658 E(VDW )=18.852 E(CDIH)=50.166 E(NOE )=63.762 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998522 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1346.030 E(kin)=640.517 temperature=798.817 | | Etotal =705.513 grad(E)=74.095 E(BOND)=180.744 E(ANGL)=301.079 | | E(IMPR)=84.658 E(VDW )=25.105 E(CDIH)=50.166 E(NOE )=63.762 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1340.233 E(kin)=631.535 temperature=787.615 | | Etotal =708.698 grad(E)=76.190 E(BOND)=175.422 E(ANGL)=319.536 | | E(IMPR)=80.663 E(VDW )=28.362 E(CDIH)=44.829 E(NOE )=59.886 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05015 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1349.378 E(kin)=631.535 temperature=787.615 | | Etotal =717.844 grad(E)=76.193 E(BOND)=175.422 E(ANGL)=319.536 | | E(IMPR)=80.663 E(VDW )=37.508 E(CDIH)=44.829 E(NOE )=59.886 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1214.490 E(kin)=565.584 temperature=705.365 | | Etotal =648.906 grad(E)=75.281 E(BOND)=191.865 E(ANGL)=263.620 | | E(IMPR)=66.146 E(VDW )=25.799 E(CDIH)=25.666 E(NOE )=75.811 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00766 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1222.615 E(kin)=565.584 temperature=705.365 | | Etotal =657.031 grad(E)=75.289 E(BOND)=191.865 E(ANGL)=263.620 | | E(IMPR)=66.146 E(VDW )=33.924 E(CDIH)=25.666 E(NOE )=75.811 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1120.492 E(kin)=504.651 temperature=629.372 | | Etotal =615.842 grad(E)=72.360 E(BOND)=180.063 E(ANGL)=241.995 | | E(IMPR)=72.019 E(VDW )=34.888 E(CDIH)=23.928 E(NOE )=62.949 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968265 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1131.708 E(kin)=504.651 temperature=629.372 | | Etotal =627.058 grad(E)=72.371 E(BOND)=180.063 E(ANGL)=241.995 | | E(IMPR)=72.019 E(VDW )=46.105 E(CDIH)=23.928 E(NOE )=62.949 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1048.550 E(kin)=493.031 temperature=614.881 | | Etotal =555.519 grad(E)=69.793 E(BOND)=152.711 E(ANGL)=233.013 | | E(IMPR)=69.109 E(VDW )=28.146 E(CDIH)=26.763 E(NOE )=45.777 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02480 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1056.168 E(kin)=493.031 temperature=614.881 | | Etotal =563.137 grad(E)=69.808 E(BOND)=152.711 E(ANGL)=233.013 | | E(IMPR)=69.109 E(VDW )=35.764 E(CDIH)=26.763 E(NOE )=45.777 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=981.763 E(kin)=443.369 temperature=552.945 | | Etotal =538.394 grad(E)=64.331 E(BOND)=150.057 E(ANGL)=226.810 | | E(IMPR)=60.421 E(VDW )=29.048 E(CDIH)=36.728 E(NOE )=35.330 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00536 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=988.747 E(kin)=443.369 temperature=552.945 | | Etotal =545.378 grad(E)=64.333 E(BOND)=150.057 E(ANGL)=226.810 | | E(IMPR)=60.421 E(VDW )=36.032 E(CDIH)=36.728 E(NOE )=35.330 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=928.048 E(kin)=390.156 temperature=486.581 | | Etotal =537.892 grad(E)=67.516 E(BOND)=154.531 E(ANGL)=205.724 | | E(IMPR)=55.374 E(VDW )=34.858 E(CDIH)=29.475 E(NOE )=57.931 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973163 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=936.820 E(kin)=390.156 temperature=486.581 | | Etotal =546.663 grad(E)=67.518 E(BOND)=154.531 E(ANGL)=205.724 | | E(IMPR)=55.374 E(VDW )=43.629 E(CDIH)=29.475 E(NOE )=57.931 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=845.913 E(kin)=349.302 temperature=435.631 | | Etotal =496.611 grad(E)=63.712 E(BOND)=120.117 E(ANGL)=197.648 | | E(IMPR)=66.597 E(VDW )=29.081 E(CDIH)=29.822 E(NOE )=53.345 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968068 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=851.701 E(kin)=349.302 temperature=435.631 | | Etotal =502.399 grad(E)=63.744 E(BOND)=120.117 E(ANGL)=197.648 | | E(IMPR)=66.597 E(VDW )=34.869 E(CDIH)=29.822 E(NOE )=53.345 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=756.547 E(kin)=318.981 temperature=397.815 | | Etotal =437.567 grad(E)=61.645 E(BOND)=105.260 E(ANGL)=184.846 | | E(IMPR)=48.388 E(VDW )=29.246 E(CDIH)=14.587 E(NOE )=55.239 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994538 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=762.699 E(kin)=318.981 temperature=397.815 | | Etotal =443.718 grad(E)=61.680 E(BOND)=105.260 E(ANGL)=184.846 | | E(IMPR)=48.388 E(VDW )=35.398 E(CDIH)=14.587 E(NOE )=55.239 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=676.167 E(kin)=273.399 temperature=340.968 | | Etotal =402.768 grad(E)=59.584 E(BOND)=111.005 E(ANGL)=162.879 | | E(IMPR)=36.705 E(VDW )=25.220 E(CDIH)=11.724 E(NOE )=55.234 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974195 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=679.608 E(kin)=273.399 temperature=340.968 | | Etotal =406.209 grad(E)=59.583 E(BOND)=111.005 E(ANGL)=162.879 | | E(IMPR)=36.705 E(VDW )=28.661 E(CDIH)=11.724 E(NOE )=55.234 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=588.169 E(kin)=228.005 temperature=284.356 | | Etotal =360.164 grad(E)=54.825 E(BOND)=90.406 E(ANGL)=129.552 | | E(IMPR)=39.093 E(VDW )=19.228 E(CDIH)=19.106 E(NOE )=62.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.947852 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=590.247 E(kin)=228.005 temperature=284.356 | | Etotal =362.242 grad(E)=54.855 E(BOND)=90.406 E(ANGL)=129.552 | | E(IMPR)=39.093 E(VDW )=21.306 E(CDIH)=19.106 E(NOE )=62.778 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=509.623 E(kin)=201.995 temperature=251.917 | | Etotal =307.627 grad(E)=48.839 E(BOND)=82.438 E(ANGL)=116.005 | | E(IMPR)=23.298 E(VDW )=12.551 E(CDIH)=13.589 E(NOE )=59.747 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00767 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=510.214 E(kin)=201.995 temperature=251.917 | | Etotal =308.219 grad(E)=48.865 E(BOND)=82.438 E(ANGL)=116.005 | | E(IMPR)=23.298 E(VDW )=13.143 E(CDIH)=13.589 E(NOE )=59.747 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=433.071 E(kin)=156.703 temperature=195.431 | | Etotal =276.369 grad(E)=46.985 E(BOND)=68.442 E(ANGL)=98.668 | | E(IMPR)=29.090 E(VDW )=8.760 E(CDIH)=9.176 E(NOE )=62.234 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977154 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.995 E(kin)=156.703 temperature=195.431 | | Etotal =276.293 grad(E)=46.978 E(BOND)=68.442 E(ANGL)=98.668 | | E(IMPR)=29.090 E(VDW )=8.684 E(CDIH)=9.176 E(NOE )=62.234 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=358.739 E(kin)=115.938 temperature=144.592 | | Etotal =242.801 grad(E)=42.868 E(BOND)=46.756 E(ANGL)=91.737 | | E(IMPR)=21.583 E(VDW )=8.066 E(CDIH)=12.951 E(NOE )=61.708 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963947 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=357.274 E(kin)=115.938 temperature=144.592 | | Etotal =241.335 grad(E)=42.898 E(BOND)=46.756 E(ANGL)=91.737 | | E(IMPR)=21.583 E(VDW )=6.601 E(CDIH)=12.951 E(NOE )=61.708 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=261.634 E(kin)=79.700 temperature=99.398 | | Etotal =181.934 grad(E)=33.794 E(BOND)=30.638 E(ANGL)=60.989 | | E(IMPR)=14.222 E(VDW )=3.938 E(CDIH)=15.270 E(NOE )=56.877 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993979 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =129.929 grad(E)=2.950 E(BOND)=5.321 E(ANGL)=21.500 | | E(IMPR)=4.206 E(VDW )=26.741 E(CDIH)=12.856 E(NOE )=59.305 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =125.097 grad(E)=2.410 E(BOND)=5.044 E(ANGL)=21.021 | | E(IMPR)=3.564 E(VDW )=24.055 E(CDIH)=10.006 E(NOE )=61.406 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =123.055 grad(E)=1.512 E(BOND)=4.753 E(ANGL)=20.789 | | E(IMPR)=3.239 E(VDW )=22.538 E(CDIH)=9.409 E(NOE )=62.327 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =121.434 grad(E)=1.440 E(BOND)=4.373 E(ANGL)=20.533 | | E(IMPR)=3.160 E(VDW )=20.859 E(CDIH)=9.776 E(NOE )=62.732 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =120.255 grad(E)=1.229 E(BOND)=4.127 E(ANGL)=20.040 | | E(IMPR)=3.228 E(VDW )=20.271 E(CDIH)=9.963 E(NOE )=62.626 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =119.530 grad(E)=0.954 E(BOND)=4.107 E(ANGL)=20.142 | | E(IMPR)=3.184 E(VDW )=19.665 E(CDIH)=10.108 E(NOE )=62.325 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =119.011 grad(E)=0.759 E(BOND)=4.227 E(ANGL)=20.181 | | E(IMPR)=3.258 E(VDW )=19.149 E(CDIH)=9.919 E(NOE )=62.277 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =118.607 grad(E)=0.839 E(BOND)=4.185 E(ANGL)=20.032 | | E(IMPR)=3.294 E(VDW )=19.084 E(CDIH)=9.763 E(NOE )=62.249 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =118.196 grad(E)=0.656 E(BOND)=3.985 E(ANGL)=19.591 | | E(IMPR)=3.364 E(VDW )=18.830 E(CDIH)=10.286 E(NOE )=62.140 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =117.654 grad(E)=0.731 E(BOND)=3.828 E(ANGL)=19.423 | | E(IMPR)=3.409 E(VDW )=18.461 E(CDIH)=11.121 E(NOE )=61.411 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =117.126 grad(E)=0.707 E(BOND)=3.993 E(ANGL)=19.270 | | E(IMPR)=3.305 E(VDW )=18.231 E(CDIH)=10.765 E(NOE )=61.562 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =116.701 grad(E)=0.744 E(BOND)=4.033 E(ANGL)=19.220 | | E(IMPR)=3.336 E(VDW )=18.033 E(CDIH)=10.084 E(NOE )=61.994 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =116.145 grad(E)=0.863 E(BOND)=4.159 E(ANGL)=19.375 | | E(IMPR)=3.443 E(VDW )=17.608 E(CDIH)=9.979 E(NOE )=61.582 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =115.572 grad(E)=0.847 E(BOND)=3.941 E(ANGL)=19.504 | | E(IMPR)=3.346 E(VDW )=17.084 E(CDIH)=10.078 E(NOE )=61.619 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0001 ----------------------- | Etotal =115.095 grad(E)=0.969 E(BOND)=4.019 E(ANGL)=19.170 | | E(IMPR)=3.240 E(VDW )=17.143 E(CDIH)=10.513 E(NOE )=61.009 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =114.501 grad(E)=1.058 E(BOND)=4.258 E(ANGL)=19.051 | | E(IMPR)=3.321 E(VDW )=16.833 E(CDIH)=10.973 E(NOE )=60.066 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =114.146 grad(E)=0.571 E(BOND)=4.358 E(ANGL)=18.930 | | E(IMPR)=3.401 E(VDW )=16.594 E(CDIH)=10.740 E(NOE )=60.124 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =113.892 grad(E)=0.725 E(BOND)=4.134 E(ANGL)=18.841 | | E(IMPR)=3.401 E(VDW )=16.699 E(CDIH)=10.456 E(NOE )=60.362 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =113.672 grad(E)=0.502 E(BOND)=3.872 E(ANGL)=18.749 | | E(IMPR)=3.439 E(VDW )=16.832 E(CDIH)=10.431 E(NOE )=60.349 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =113.439 grad(E)=0.598 E(BOND)=3.738 E(ANGL)=18.896 | | E(IMPR)=3.398 E(VDW )=16.889 E(CDIH)=10.332 E(NOE )=60.187 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =113.090 grad(E)=0.656 E(BOND)=3.807 E(ANGL)=18.979 | | E(IMPR)=3.277 E(VDW )=16.753 E(CDIH)=10.163 E(NOE )=60.111 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =112.776 grad(E)=0.415 E(BOND)=3.843 E(ANGL)=19.003 | | E(IMPR)=3.294 E(VDW )=16.450 E(CDIH)=10.224 E(NOE )=59.962 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =112.596 grad(E)=0.405 E(BOND)=3.841 E(ANGL)=18.665 | | E(IMPR)=3.300 E(VDW )=16.460 E(CDIH)=10.502 E(NOE )=59.828 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =112.467 grad(E)=0.330 E(BOND)=3.666 E(ANGL)=18.585 | | E(IMPR)=3.270 E(VDW )=16.610 E(CDIH)=10.686 E(NOE )=59.650 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =112.334 grad(E)=0.389 E(BOND)=3.681 E(ANGL)=18.685 | | E(IMPR)=3.340 E(VDW )=16.775 E(CDIH)=10.753 E(NOE )=59.101 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =112.214 grad(E)=0.413 E(BOND)=3.723 E(ANGL)=18.682 | | E(IMPR)=3.371 E(VDW )=16.710 E(CDIH)=10.702 E(NOE )=59.026 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0001 ----------------------- | Etotal =112.118 grad(E)=0.323 E(BOND)=3.734 E(ANGL)=18.826 | | E(IMPR)=3.388 E(VDW )=16.668 E(CDIH)=10.712 E(NOE )=58.792 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =112.031 grad(E)=0.315 E(BOND)=3.734 E(ANGL)=18.909 | | E(IMPR)=3.329 E(VDW )=16.719 E(CDIH)=10.922 E(NOE )=58.418 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0001 ----------------------- | Etotal =111.965 grad(E)=0.281 E(BOND)=3.735 E(ANGL)=18.799 | | E(IMPR)=3.276 E(VDW )=16.740 E(CDIH)=11.160 E(NOE )=58.254 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =111.881 grad(E)=0.388 E(BOND)=3.743 E(ANGL)=18.705 | | E(IMPR)=3.340 E(VDW )=16.652 E(CDIH)=11.167 E(NOE )=58.273 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =111.807 grad(E)=0.268 E(BOND)=3.745 E(ANGL)=18.505 | | E(IMPR)=3.293 E(VDW )=16.601 E(CDIH)=11.139 E(NOE )=58.524 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =111.738 grad(E)=0.281 E(BOND)=3.788 E(ANGL)=18.520 | | E(IMPR)=3.308 E(VDW )=16.586 E(CDIH)=11.279 E(NOE )=58.257 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =111.671 grad(E)=0.283 E(BOND)=3.780 E(ANGL)=18.608 | | E(IMPR)=3.285 E(VDW )=16.639 E(CDIH)=11.401 E(NOE )=57.958 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =111.598 grad(E)=0.428 E(BOND)=3.801 E(ANGL)=18.698 | | E(IMPR)=3.228 E(VDW )=16.565 E(CDIH)=11.487 E(NOE )=57.820 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =111.545 grad(E)=0.231 E(BOND)=3.850 E(ANGL)=18.723 | | E(IMPR)=3.231 E(VDW )=16.562 E(CDIH)=11.456 E(NOE )=57.722 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =111.505 grad(E)=0.212 E(BOND)=3.843 E(ANGL)=18.585 | | E(IMPR)=3.250 E(VDW )=16.566 E(CDIH)=11.420 E(NOE )=57.841 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0001 ----------------------- | Etotal =111.476 grad(E)=0.158 E(BOND)=3.810 E(ANGL)=18.520 | | E(IMPR)=3.254 E(VDW )=16.554 E(CDIH)=11.440 E(NOE )=57.898 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =111.452 grad(E)=0.177 E(BOND)=3.799 E(ANGL)=18.513 | | E(IMPR)=3.242 E(VDW )=16.508 E(CDIH)=11.558 E(NOE )=57.832 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =111.424 grad(E)=0.187 E(BOND)=3.784 E(ANGL)=18.475 | | E(IMPR)=3.245 E(VDW )=16.510 E(CDIH)=11.585 E(NOE )=57.824 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =111.392 grad(E)=0.166 E(BOND)=3.801 E(ANGL)=18.507 | | E(IMPR)=3.210 E(VDW )=16.428 E(CDIH)=11.434 E(NOE )=58.013 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.079 E(NOE)= 41.474 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.840047E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.161 Energy= 0.011 C= 1.000 Equil= -70.065 Delta= -5.904 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.953 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.809 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.796 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.79641 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.373809E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.495 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.494951 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.384 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.383925 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_2.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_2.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 507831743. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.16007 -0.04416 -0.11416 ang. mom. [amu A/ps] : -18865.50695 112198.89090 -95392.80206 kin. ener. [Kcal/mol] : 1.30536 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1616.064 E(kin)=836.536 temperature=1043.282 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2009.433 E(kin)=825.698 temperature=1029.765 | | Etotal =1183.735 grad(E)=59.141 E(BOND)=213.431 E(ANGL)=378.899 | | E(IMPR)=98.749 E(VDW )=11.225 E(CDIH)=172.827 E(NOE )=308.605 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1874.675 E(kin)=795.523 temperature=992.133 | | Etotal =1079.152 grad(E)=58.370 E(BOND)=212.783 E(ANGL)=384.468 | | E(IMPR)=100.447 E(VDW )=11.800 E(CDIH)=99.467 E(NOE )=270.186 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1788.747 E(kin)=803.115 temperature=1001.600 | | Etotal =985.632 grad(E)=53.837 E(BOND)=179.867 E(ANGL)=396.818 | | E(IMPR)=96.434 E(VDW )=14.013 E(CDIH)=81.898 E(NOE )=216.601 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1790.283 E(kin)=824.513 temperature=1028.287 | | Etotal =965.770 grad(E)=55.010 E(BOND)=205.835 E(ANGL)=365.483 | | E(IMPR)=125.596 E(VDW )=18.164 E(CDIH)=81.077 E(NOE )=169.614 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1711.894 E(kin)=781.142 temperature=974.197 | | Etotal =930.752 grad(E)=57.190 E(BOND)=206.766 E(ANGL)=359.496 | | E(IMPR)=113.690 E(VDW )=15.699 E(CDIH)=78.442 E(NOE )=156.659 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1701.714 E(kin)=821.718 temperature=1024.801 | | Etotal =879.996 grad(E)=52.917 E(BOND)=180.259 E(ANGL)=331.327 | | E(IMPR)=105.401 E(VDW )=18.586 E(CDIH)=94.552 E(NOE )=149.871 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1697.467 E(kin)=800.243 temperature=998.019 | | Etotal =897.224 grad(E)=53.274 E(BOND)=194.165 E(ANGL)=381.365 | | E(IMPR)=75.629 E(VDW )=23.699 E(CDIH)=83.767 E(NOE )=138.598 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1698.024 E(kin)=810.595 temperature=1010.929 | | Etotal =887.429 grad(E)=54.731 E(BOND)=206.718 E(ANGL)=376.884 | | E(IMPR)=83.121 E(VDW )=24.124 E(CDIH)=81.128 E(NOE )=115.455 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1649.022 E(kin)=787.018 temperature=981.526 | | Etotal =862.004 grad(E)=56.214 E(BOND)=193.875 E(ANGL)=383.748 | | E(IMPR)=99.946 E(VDW )=27.955 E(CDIH)=68.148 E(NOE )=88.331 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1540.314 E(kin)=786.985 temperature=981.485 | | Etotal =753.329 grad(E)=52.498 E(BOND)=170.217 E(ANGL)=377.605 | | E(IMPR)=83.618 E(VDW )=29.623 E(CDIH)=63.606 E(NOE )=28.660 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1536.585 E(kin)=809.478 temperature=1009.537 | | Etotal =727.107 grad(E)=50.525 E(BOND)=168.654 E(ANGL)=339.275 | | E(IMPR)=73.290 E(VDW )=31.614 E(CDIH)=82.621 E(NOE )=31.653 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1578.119 E(kin)=786.928 temperature=981.414 | | Etotal =791.191 grad(E)=55.195 E(BOND)=180.964 E(ANGL)=353.478 | | E(IMPR)=88.051 E(VDW )=31.382 E(CDIH)=107.559 E(NOE )=29.756 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1607.936 E(kin)=842.401 temperature=1050.596 | | Etotal =765.536 grad(E)=54.240 E(BOND)=175.485 E(ANGL)=326.029 | | E(IMPR)=93.721 E(VDW )=28.599 E(CDIH)=107.878 E(NOE )=33.823 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1577.503 E(kin)=797.077 temperature=994.071 | | Etotal =780.426 grad(E)=54.514 E(BOND)=183.597 E(ANGL)=348.852 | | E(IMPR)=106.094 E(VDW )=24.558 E(CDIH)=87.633 E(NOE )=29.691 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1610.385 E(kin)=825.472 temperature=1029.483 | | Etotal =784.913 grad(E)=53.292 E(BOND)=188.179 E(ANGL)=378.632 | | E(IMPR)=86.555 E(VDW )=22.941 E(CDIH)=77.848 E(NOE )=30.758 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1590.668 E(kin)=797.966 temperature=995.179 | | Etotal =792.702 grad(E)=53.752 E(BOND)=182.387 E(ANGL)=369.446 | | E(IMPR)=81.962 E(VDW )=22.972 E(CDIH)=80.906 E(NOE )=55.029 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1580.778 E(kin)=813.789 temperature=1014.913 | | Etotal =766.989 grad(E)=53.423 E(BOND)=223.792 E(ANGL)=318.087 | | E(IMPR)=86.142 E(VDW )=20.473 E(CDIH)=88.793 E(NOE )=29.702 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1577.669 E(kin)=777.980 temperature=970.253 | | Etotal =799.689 grad(E)=53.299 E(BOND)=186.927 E(ANGL)=371.121 | | E(IMPR)=83.409 E(VDW )=19.307 E(CDIH)=105.280 E(NOE )=33.645 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1611.204 E(kin)=835.767 temperature=1042.322 | | Etotal =775.438 grad(E)=52.867 E(BOND)=193.077 E(ANGL)=324.128 | | E(IMPR)=102.968 E(VDW )=18.981 E(CDIH)=104.337 E(NOE )=31.947 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1628.836 E(kin)=791.675 temperature=987.333 | | Etotal =837.161 grad(E)=53.243 E(BOND)=179.423 E(ANGL)=394.616 | | E(IMPR)=79.985 E(VDW )=21.079 E(CDIH)=125.193 E(NOE )=36.864 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1641.888 E(kin)=785.571 temperature=979.721 | | Etotal =856.317 grad(E)=57.090 E(BOND)=225.538 E(ANGL)=351.331 | | E(IMPR)=89.067 E(VDW )=22.182 E(CDIH)=131.636 E(NOE )=36.563 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1627.515 E(kin)=821.720 temperature=1024.804 | | Etotal =805.795 grad(E)=53.091 E(BOND)=188.224 E(ANGL)=359.543 | | E(IMPR)=78.575 E(VDW )=22.429 E(CDIH)=117.858 E(NOE )=39.165 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1595.352 E(kin)=790.690 temperature=986.104 | | Etotal =804.663 grad(E)=53.481 E(BOND)=195.582 E(ANGL)=381.770 | | E(IMPR)=69.285 E(VDW )=20.375 E(CDIH)=112.886 E(NOE )=24.765 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1603.830 E(kin)=787.788 temperature=982.485 | | Etotal =816.042 grad(E)=55.676 E(BOND)=209.581 E(ANGL)=362.315 | | E(IMPR)=80.162 E(VDW )=17.376 E(CDIH)=114.163 E(NOE )=32.446 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1624.079 E(kin)=829.043 temperature=1033.937 | | Etotal =795.036 grad(E)=54.229 E(BOND)=196.118 E(ANGL)=341.100 | | E(IMPR)=99.061 E(VDW )=16.726 E(CDIH)=98.889 E(NOE )=43.142 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1656.961 E(kin)=813.385 temperature=1014.409 | | Etotal =843.576 grad(E)=54.431 E(BOND)=214.036 E(ANGL)=398.606 | | E(IMPR)=92.775 E(VDW )=18.396 E(CDIH)=103.463 E(NOE )=16.300 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1590.305 E(kin)=821.904 temperature=1025.033 | | Etotal =768.401 grad(E)=54.539 E(BOND)=199.720 E(ANGL)=331.653 | | E(IMPR)=102.644 E(VDW )=20.848 E(CDIH)=91.259 E(NOE )=22.276 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1557.600 E(kin)=852.453 temperature=1063.132 | | Etotal =705.147 grad(E)=52.916 E(BOND)=163.895 E(ANGL)=337.039 | | E(IMPR)=97.778 E(VDW )=22.605 E(CDIH)=71.549 E(NOE )=12.280 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1534.491 E(kin)=784.104 temperature=977.892 | | Etotal =750.387 grad(E)=53.971 E(BOND)=197.287 E(ANGL)=360.489 | | E(IMPR)=78.195 E(VDW )=23.518 E(CDIH)=63.073 E(NOE )=27.826 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1563.249 E(kin)=842.582 temperature=1050.822 | | Etotal =720.667 grad(E)=54.607 E(BOND)=213.056 E(ANGL)=310.779 | | E(IMPR)=91.621 E(VDW )=25.396 E(CDIH)=46.490 E(NOE )=33.325 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1576.936 E(kin)=829.335 temperature=1034.301 | | Etotal =747.601 grad(E)=51.888 E(BOND)=177.281 E(ANGL)=333.572 | | E(IMPR)=117.975 E(VDW )=29.244 E(CDIH)=41.480 E(NOE )=48.049 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1570.000 E(kin)=766.397 temperature=955.807 | | Etotal =803.604 grad(E)=55.871 E(BOND)=224.793 E(ANGL)=358.846 | | E(IMPR)=77.921 E(VDW )=34.632 E(CDIH)=67.659 E(NOE )=39.753 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1661.696 E(kin)=789.563 temperature=984.699 | | Etotal =872.134 grad(E)=56.969 E(BOND)=208.755 E(ANGL)=384.226 | | E(IMPR)=112.931 E(VDW )=36.041 E(CDIH)=61.083 E(NOE )=69.099 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1631.598 E(kin)=842.851 temperature=1051.157 | | Etotal =788.747 grad(E)=55.867 E(BOND)=202.414 E(ANGL)=349.185 | | E(IMPR)=75.752 E(VDW )=34.394 E(CDIH)=53.117 E(NOE )=73.885 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1628.384 E(kin)=817.707 temperature=1019.798 | | Etotal =810.677 grad(E)=55.735 E(BOND)=220.724 E(ANGL)=357.116 | | E(IMPR)=94.310 E(VDW )=34.497 E(CDIH)=40.712 E(NOE )=63.318 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1627.249 E(kin)=789.606 temperature=984.753 | | Etotal =837.643 grad(E)=55.221 E(BOND)=209.907 E(ANGL)=352.032 | | E(IMPR)=110.960 E(VDW )=34.057 E(CDIH)=42.082 E(NOE )=88.605 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1652.747 E(kin)=812.136 temperature=1012.851 | | Etotal =840.611 grad(E)=56.858 E(BOND)=236.248 E(ANGL)=349.095 | | E(IMPR)=92.957 E(VDW )=34.571 E(CDIH)=60.646 E(NOE )=67.094 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1678.757 E(kin)=776.593 temperature=968.524 | | Etotal =902.163 grad(E)=58.785 E(BOND)=231.922 E(ANGL)=405.810 | | E(IMPR)=102.253 E(VDW )=36.231 E(CDIH)=48.036 E(NOE )=77.910 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1688.042 E(kin)=838.985 temperature=1046.336 | | Etotal =849.058 grad(E)=55.791 E(BOND)=214.296 E(ANGL)=380.684 | | E(IMPR)=67.572 E(VDW )=41.271 E(CDIH)=75.203 E(NOE )=70.031 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1691.372 E(kin)=786.719 temperature=981.153 | | Etotal =904.653 grad(E)=59.847 E(BOND)=254.065 E(ANGL)=413.027 | | E(IMPR)=80.257 E(VDW )=42.614 E(CDIH)=65.192 E(NOE )=49.499 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1644.197 E(kin)=777.934 temperature=970.196 | | Etotal =866.264 grad(E)=57.675 E(BOND)=214.875 E(ANGL)=431.027 | | E(IMPR)=87.381 E(VDW )=47.671 E(CDIH)=58.631 E(NOE )=26.680 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1638.194 E(kin)=812.835 temperature=1013.723 | | Etotal =825.359 grad(E)=57.275 E(BOND)=231.834 E(ANGL)=360.931 | | E(IMPR)=102.715 E(VDW )=50.021 E(CDIH)=54.733 E(NOE )=25.125 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1658.542 E(kin)=771.359 temperature=961.996 | | Etotal =887.183 grad(E)=59.427 E(BOND)=247.889 E(ANGL)=382.535 | | E(IMPR)=118.939 E(VDW )=54.481 E(CDIH)=54.047 E(NOE )=29.293 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1646.959 E(kin)=756.263 temperature=943.169 | | Etotal =890.697 grad(E)=59.384 E(BOND)=270.099 E(ANGL)=381.159 | | E(IMPR)=88.877 E(VDW )=56.164 E(CDIH)=48.592 E(NOE )=45.806 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1674.970 E(kin)=780.399 temperature=973.270 | | Etotal =894.571 grad(E)=58.600 E(BOND)=214.087 E(ANGL)=414.120 | | E(IMPR)=98.792 E(VDW )=57.179 E(CDIH)=63.349 E(NOE )=47.045 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1673.797 E(kin)=825.765 temperature=1029.849 | | Etotal =848.032 grad(E)=57.279 E(BOND)=194.205 E(ANGL)=406.744 | | E(IMPR)=100.424 E(VDW )=54.571 E(CDIH)=65.900 E(NOE )=26.187 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1654.755 E(kin)=782.660 temperature=976.091 | | Etotal =872.095 grad(E)=58.930 E(BOND)=230.841 E(ANGL)=420.755 | | E(IMPR)=97.142 E(VDW )=50.498 E(CDIH)=46.680 E(NOE )=26.179 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1684.973 E(kin)=866.530 temperature=1080.688 | | Etotal =818.443 grad(E)=58.006 E(BOND)=217.384 E(ANGL)=363.010 | | E(IMPR)=106.489 E(VDW )=45.468 E(CDIH)=46.848 E(NOE )=39.244 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1650.815 E(kin)=772.868 temperature=963.878 | | Etotal =877.948 grad(E)=60.586 E(BOND)=229.460 E(ANGL)=420.779 | | E(IMPR)=100.365 E(VDW )=40.492 E(CDIH)=47.594 E(NOE )=39.257 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1656.319 E(kin)=777.287 temperature=969.390 | | Etotal =879.032 grad(E)=59.473 E(BOND)=224.283 E(ANGL)=429.183 | | E(IMPR)=97.701 E(VDW )=36.304 E(CDIH)=48.673 E(NOE )=42.887 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1653.655 E(kin)=797.513 temperature=994.614 | | Etotal =856.142 grad(E)=59.791 E(BOND)=219.462 E(ANGL)=421.657 | | E(IMPR)=83.625 E(VDW )=30.591 E(CDIH)=50.884 E(NOE )=49.923 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1632.034 E(kin)=798.353 temperature=995.662 | | Etotal =833.681 grad(E)=59.852 E(BOND)=233.640 E(ANGL)=387.429 | | E(IMPR)=80.799 E(VDW )=24.357 E(CDIH)=47.580 E(NOE )=59.877 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1614.919 E(kin)=831.894 temperature=1037.492 | | Etotal =783.024 grad(E)=56.707 E(BOND)=221.903 E(ANGL)=379.401 | | E(IMPR)=67.637 E(VDW )=19.428 E(CDIH)=44.461 E(NOE )=50.194 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1582.676 E(kin)=803.769 temperature=1002.417 | | Etotal =778.907 grad(E)=59.388 E(BOND)=223.707 E(ANGL)=371.029 | | E(IMPR)=75.865 E(VDW )=17.951 E(CDIH)=34.577 E(NOE )=55.778 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1608.284 E(kin)=798.163 temperature=995.425 | | Etotal =810.121 grad(E)=61.051 E(BOND)=233.085 E(ANGL)=375.741 | | E(IMPR)=89.331 E(VDW )=19.056 E(CDIH)=31.014 E(NOE )=61.893 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1633.989 E(kin)=775.601 temperature=967.286 | | Etotal =858.388 grad(E)=61.562 E(BOND)=243.489 E(ANGL)=380.773 | | E(IMPR)=98.816 E(VDW )=22.223 E(CDIH)=35.951 E(NOE )=77.136 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1636.825 E(kin)=805.051 temperature=1004.015 | | Etotal =831.774 grad(E)=60.510 E(BOND)=254.428 E(ANGL)=361.981 | | E(IMPR)=81.125 E(VDW )=22.713 E(CDIH)=38.941 E(NOE )=72.586 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1648.616 E(kin)=809.943 temperature=1010.116 | | Etotal =838.673 grad(E)=58.164 E(BOND)=202.331 E(ANGL)=411.182 | | E(IMPR)=85.008 E(VDW )=20.882 E(CDIH)=37.548 E(NOE )=81.722 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1650.470 E(kin)=799.698 temperature=997.339 | | Etotal =850.772 grad(E)=62.942 E(BOND)=246.592 E(ANGL)=384.835 | | E(IMPR)=84.665 E(VDW )=21.968 E(CDIH)=41.332 E(NOE )=71.381 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1619.195 E(kin)=808.331 temperature=1008.106 | | Etotal =810.864 grad(E)=58.598 E(BOND)=222.541 E(ANGL)=367.030 | | E(IMPR)=87.092 E(VDW )=20.288 E(CDIH)=36.653 E(NOE )=77.259 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1614.362 E(kin)=824.638 temperature=1028.444 | | Etotal =789.723 grad(E)=61.230 E(BOND)=240.977 E(ANGL)=358.139 | | E(IMPR)=71.744 E(VDW )=17.542 E(CDIH)=30.765 E(NOE )=70.555 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1607.291 E(kin)=791.968 temperature=987.698 | | Etotal =815.323 grad(E)=61.052 E(BOND)=271.902 E(ANGL)=341.535 | | E(IMPR)=82.304 E(VDW )=15.837 E(CDIH)=36.890 E(NOE )=66.854 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1638.730 E(kin)=816.747 temperature=1018.602 | | Etotal =821.983 grad(E)=61.029 E(BOND)=233.302 E(ANGL)=360.087 | | E(IMPR)=81.638 E(VDW )=15.322 E(CDIH)=35.603 E(NOE )=96.032 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1646.244 E(kin)=786.035 temperature=980.300 | | Etotal =860.209 grad(E)=63.199 E(BOND)=255.445 E(ANGL)=392.866 | | E(IMPR)=77.796 E(VDW )=14.477 E(CDIH)=37.041 E(NOE )=82.585 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1636.425 E(kin)=772.410 temperature=963.308 | | Etotal =864.015 grad(E)=63.767 E(BOND)=261.785 E(ANGL)=380.801 | | E(IMPR)=80.991 E(VDW )=14.506 E(CDIH)=41.469 E(NOE )=84.462 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1675.854 E(kin)=757.511 temperature=944.726 | | Etotal =918.343 grad(E)=61.907 E(BOND)=250.470 E(ANGL)=435.795 | | E(IMPR)=101.160 E(VDW )=15.903 E(CDIH)=44.678 E(NOE )=70.336 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1655.527 E(kin)=760.775 temperature=948.796 | | Etotal =894.752 grad(E)=62.022 E(BOND)=235.236 E(ANGL)=429.168 | | E(IMPR)=79.521 E(VDW )=16.521 E(CDIH)=60.983 E(NOE )=73.324 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1658.341 E(kin)=837.249 temperature=1044.171 | | Etotal =821.091 grad(E)=58.725 E(BOND)=237.808 E(ANGL)=351.727 | | E(IMPR)=90.703 E(VDW )=16.695 E(CDIH)=39.811 E(NOE )=84.347 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1663.191 E(kin)=795.217 temperature=991.751 | | Etotal =867.974 grad(E)=62.249 E(BOND)=258.598 E(ANGL)=393.158 | | E(IMPR)=77.433 E(VDW )=18.752 E(CDIH)=32.022 E(NOE )=88.011 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1653.337 E(kin)=754.133 temperature=940.513 | | Etotal =899.204 grad(E)=65.524 E(BOND)=257.732 E(ANGL)=378.261 | | E(IMPR)=90.360 E(VDW )=18.851 E(CDIH)=39.084 E(NOE )=114.917 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1684.808 E(kin)=811.166 temperature=1011.641 | | Etotal =873.642 grad(E)=63.676 E(BOND)=257.465 E(ANGL)=354.778 | | E(IMPR)=93.656 E(VDW )=22.437 E(CDIH)=33.630 E(NOE )=111.677 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1644.751 E(kin)=860.255 temperature=1072.863 | | Etotal =784.496 grad(E)=57.613 E(BOND)=241.600 E(ANGL)=325.594 | | E(IMPR)=70.868 E(VDW )=24.272 E(CDIH)=32.121 E(NOE )=90.041 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1675.633 E(kin)=806.480 temperature=1005.798 | | Etotal =869.153 grad(E)=62.313 E(BOND)=239.773 E(ANGL)=393.180 | | E(IMPR)=97.263 E(VDW )=25.089 E(CDIH)=26.163 E(NOE )=87.685 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1661.467 E(kin)=806.922 temperature=1006.348 | | Etotal =854.546 grad(E)=63.523 E(BOND)=249.111 E(ANGL)=382.552 | | E(IMPR)=73.322 E(VDW )=26.568 E(CDIH)=32.588 E(NOE )=90.405 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1630.982 E(kin)=774.542 temperature=965.966 | | Etotal =856.440 grad(E)=64.865 E(BOND)=244.602 E(ANGL)=396.211 | | E(IMPR)=90.623 E(VDW )=26.151 E(CDIH)=25.308 E(NOE )=73.544 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1622.956 E(kin)=827.047 temperature=1031.447 | | Etotal =795.910 grad(E)=62.045 E(BOND)=283.812 E(ANGL)=333.516 | | E(IMPR)=63.684 E(VDW )=27.116 E(CDIH)=19.725 E(NOE )=68.057 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1580.531 E(kin)=756.315 temperature=943.234 | | Etotal =824.216 grad(E)=61.248 E(BOND)=241.227 E(ANGL)=390.396 | | E(IMPR)=66.668 E(VDW )=27.005 E(CDIH)=30.110 E(NOE )=68.811 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1648.101 E(kin)=828.581 temperature=1033.360 | | Etotal =819.520 grad(E)=60.309 E(BOND)=242.548 E(ANGL)=365.814 | | E(IMPR)=86.742 E(VDW )=27.629 E(CDIH)=31.565 E(NOE )=65.222 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1643.999 E(kin)=819.161 temperature=1021.613 | | Etotal =824.838 grad(E)=63.690 E(BOND)=232.548 E(ANGL)=381.958 | | E(IMPR)=73.775 E(VDW )=30.244 E(CDIH)=32.517 E(NOE )=73.795 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1645.660 E(kin)=781.725 temperature=974.924 | | Etotal =863.935 grad(E)=63.460 E(BOND)=244.233 E(ANGL)=422.886 | | E(IMPR)=61.917 E(VDW )=32.954 E(CDIH)=39.065 E(NOE )=62.880 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1650.785 E(kin)=814.009 temperature=1015.187 | | Etotal =836.776 grad(E)=63.354 E(BOND)=257.296 E(ANGL)=397.007 | | E(IMPR)=66.462 E(VDW )=34.431 E(CDIH)=31.298 E(NOE )=50.282 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1655.846 E(kin)=806.094 temperature=1005.316 | | Etotal =849.752 grad(E)=63.516 E(BOND)=250.472 E(ANGL)=386.360 | | E(IMPR)=87.887 E(VDW )=37.439 E(CDIH)=30.008 E(NOE )=57.586 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1649.344 E(kin)=823.127 temperature=1026.559 | | Etotal =826.217 grad(E)=63.361 E(BOND)=264.518 E(ANGL)=363.685 | | E(IMPR)=80.670 E(VDW )=37.684 E(CDIH)=29.030 E(NOE )=50.629 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1631.293 E(kin)=768.627 temperature=958.589 | | Etotal =862.665 grad(E)=66.833 E(BOND)=277.925 E(ANGL)=377.327 | | E(IMPR)=83.577 E(VDW )=36.085 E(CDIH)=18.558 E(NOE )=69.193 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1633.653 E(kin)=742.696 temperature=926.249 | | Etotal =890.957 grad(E)=63.072 E(BOND)=249.784 E(ANGL)=425.465 | | E(IMPR)=94.981 E(VDW )=33.682 E(CDIH)=23.127 E(NOE )=63.918 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1653.380 E(kin)=813.684 temperature=1014.781 | | Etotal =839.696 grad(E)=62.865 E(BOND)=244.921 E(ANGL)=392.708 | | E(IMPR)=79.932 E(VDW )=35.565 E(CDIH)=33.202 E(NOE )=53.369 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1669.292 E(kin)=775.916 temperature=967.680 | | Etotal =893.375 grad(E)=64.486 E(BOND)=288.939 E(ANGL)=389.735 | | E(IMPR)=77.730 E(VDW )=34.068 E(CDIH)=33.324 E(NOE )=69.579 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1672.198 E(kin)=852.515 temperature=1063.210 | | Etotal =819.683 grad(E)=60.265 E(BOND)=234.052 E(ANGL)=373.090 | | E(IMPR)=85.120 E(VDW )=33.213 E(CDIH)=31.395 E(NOE )=62.813 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1681.458 E(kin)=769.370 temperature=959.516 | | Etotal =912.087 grad(E)=66.815 E(BOND)=265.139 E(ANGL)=432.154 | | E(IMPR)=82.426 E(VDW )=31.272 E(CDIH)=35.616 E(NOE )=65.480 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1669.608 E(kin)=790.816 temperature=986.262 | | Etotal =878.792 grad(E)=66.319 E(BOND)=309.770 E(ANGL)=368.162 | | E(IMPR)=88.114 E(VDW )=30.539 E(CDIH)=23.862 E(NOE )=58.344 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1630.116 E(kin)=793.504 temperature=989.614 | | Etotal =836.612 grad(E)=64.930 E(BOND)=278.681 E(ANGL)=370.168 | | E(IMPR)=76.419 E(VDW )=31.194 E(CDIH)=22.474 E(NOE )=57.677 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1661.741 E(kin)=784.772 temperature=978.724 | | Etotal =876.970 grad(E)=64.733 E(BOND)=273.172 E(ANGL)=413.580 | | E(IMPR)=83.181 E(VDW )=33.748 E(CDIH)=25.395 E(NOE )=47.895 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1669.463 E(kin)=821.012 temperature=1023.920 | | Etotal =848.452 grad(E)=66.021 E(BOND)=264.588 E(ANGL)=391.902 | | E(IMPR)=69.162 E(VDW )=32.846 E(CDIH)=37.895 E(NOE )=52.059 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1647.878 E(kin)=793.084 temperature=989.091 | | Etotal =854.794 grad(E)=64.095 E(BOND)=266.762 E(ANGL)=377.704 | | E(IMPR)=79.878 E(VDW )=32.084 E(CDIH)=45.254 E(NOE )=53.112 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1646.241 E(kin)=804.954 temperature=1003.894 | | Etotal =841.286 grad(E)=62.998 E(BOND)=242.305 E(ANGL)=414.805 | | E(IMPR)=59.133 E(VDW )=30.341 E(CDIH)=37.046 E(NOE )=57.656 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1652.861 E(kin)=800.514 temperature=998.357 | | Etotal =852.347 grad(E)=65.646 E(BOND)=305.144 E(ANGL)=365.309 | | E(IMPR)=63.642 E(VDW )=29.449 E(CDIH)=30.594 E(NOE )=58.209 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1661.118 E(kin)=833.863 temperature=1039.947 | | Etotal =827.255 grad(E)=63.690 E(BOND)=242.079 E(ANGL)=379.962 | | E(IMPR)=91.311 E(VDW )=30.786 E(CDIH)=28.710 E(NOE )=54.407 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1651.071 E(kin)=855.658 temperature=1067.129 | | Etotal =795.413 grad(E)=61.847 E(BOND)=242.473 E(ANGL)=350.424 | | E(IMPR)=87.434 E(VDW )=28.675 E(CDIH)=28.836 E(NOE )=57.572 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1642.252 E(kin)=796.081 temperature=992.829 | | Etotal =846.171 grad(E)=63.832 E(BOND)=275.439 E(ANGL)=386.279 | | E(IMPR)=77.618 E(VDW )=29.397 E(CDIH)=22.464 E(NOE )=54.973 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1629.929 E(kin)=769.975 temperature=960.270 | | Etotal =859.954 grad(E)=64.934 E(BOND)=263.769 E(ANGL)=403.975 | | E(IMPR)=77.282 E(VDW )=27.634 E(CDIH)=23.637 E(NOE )=63.657 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1628.099 E(kin)=797.845 temperature=995.029 | | Etotal =830.253 grad(E)=63.087 E(BOND)=248.874 E(ANGL)=389.117 | | E(IMPR)=82.489 E(VDW )=28.926 E(CDIH)=21.722 E(NOE )=59.125 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1621.824 E(kin)=799.025 temperature=996.500 | | Etotal =822.800 grad(E)=63.480 E(BOND)=257.853 E(ANGL)=393.617 | | E(IMPR)=58.478 E(VDW )=28.876 E(CDIH)=25.880 E(NOE )=58.095 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1634.416 E(kin)=785.527 temperature=979.666 | | Etotal =848.889 grad(E)=67.203 E(BOND)=253.033 E(ANGL)=405.780 | | E(IMPR)=72.346 E(VDW )=32.494 E(CDIH)=21.607 E(NOE )=63.629 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1678.309 E(kin)=826.128 temperature=1030.301 | | Etotal =852.182 grad(E)=66.040 E(BOND)=276.881 E(ANGL)=378.237 | | E(IMPR)=79.025 E(VDW )=33.017 E(CDIH)=25.520 E(NOE )=59.502 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1655.510 E(kin)=814.882 temperature=1016.276 | | Etotal =840.628 grad(E)=65.147 E(BOND)=254.591 E(ANGL)=359.527 | | E(IMPR)=106.989 E(VDW )=34.407 E(CDIH)=29.063 E(NOE )=56.051 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1679.663 E(kin)=740.351 temperature=923.325 | | Etotal =939.312 grad(E)=66.424 E(BOND)=262.350 E(ANGL)=459.371 | | E(IMPR)=115.816 E(VDW )=34.632 E(CDIH)=15.431 E(NOE )=51.712 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1666.446 E(kin)=811.794 temperature=1012.424 | | Etotal =854.652 grad(E)=65.316 E(BOND)=258.764 E(ANGL)=417.833 | | E(IMPR)=75.765 E(VDW )=33.059 E(CDIH)=25.055 E(NOE )=44.176 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1647.411 E(kin)=767.270 temperature=956.896 | | Etotal =880.141 grad(E)=67.710 E(BOND)=301.284 E(ANGL)=408.319 | | E(IMPR)=64.647 E(VDW )=31.915 E(CDIH)=28.989 E(NOE )=44.987 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1621.734 E(kin)=809.138 temperature=1009.113 | | Etotal =812.596 grad(E)=65.145 E(BOND)=243.606 E(ANGL)=400.108 | | E(IMPR)=81.953 E(VDW )=28.956 E(CDIH)=37.670 E(NOE )=20.302 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1635.920 E(kin)=785.109 temperature=979.145 | | Etotal =850.811 grad(E)=66.309 E(BOND)=287.446 E(ANGL)=389.184 | | E(IMPR)=80.557 E(VDW )=25.677 E(CDIH)=42.315 E(NOE )=25.632 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1645.088 E(kin)=805.574 temperature=1004.667 | | Etotal =839.514 grad(E)=67.536 E(BOND)=261.203 E(ANGL)=410.605 | | E(IMPR)=90.497 E(VDW )=24.713 E(CDIH)=25.427 E(NOE )=27.069 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1621.322 E(kin)=839.387 temperature=1046.838 | | Etotal =781.935 grad(E)=61.881 E(BOND)=232.009 E(ANGL)=380.598 | | E(IMPR)=72.354 E(VDW )=23.305 E(CDIH)=33.132 E(NOE )=40.536 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1641.089 E(kin)=823.741 temperature=1027.325 | | Etotal =817.348 grad(E)=64.990 E(BOND)=264.795 E(ANGL)=386.689 | | E(IMPR)=72.133 E(VDW )=23.499 E(CDIH)=41.683 E(NOE )=28.549 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1641.223 E(kin)=806.581 temperature=1005.923 | | Etotal =834.642 grad(E)=63.338 E(BOND)=269.650 E(ANGL)=372.517 | | E(IMPR)=106.342 E(VDW )=23.140 E(CDIH)=38.251 E(NOE )=24.741 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1616.562 E(kin)=785.670 temperature=979.844 | | Etotal =830.892 grad(E)=65.028 E(BOND)=269.651 E(ANGL)=394.320 | | E(IMPR)=72.569 E(VDW )=20.179 E(CDIH)=41.785 E(NOE )=32.388 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1619.056 E(kin)=843.849 temperature=1052.402 | | Etotal =775.207 grad(E)=62.965 E(BOND)=231.903 E(ANGL)=359.293 | | E(IMPR)=94.232 E(VDW )=18.338 E(CDIH)=41.617 E(NOE )=29.823 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1600.914 E(kin)=790.235 temperature=985.537 | | Etotal =810.680 grad(E)=66.285 E(BOND)=242.840 E(ANGL)=395.443 | | E(IMPR)=86.466 E(VDW )=18.702 E(CDIH)=32.278 E(NOE )=34.951 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1592.456 E(kin)=824.799 temperature=1028.643 | | Etotal =767.657 grad(E)=61.978 E(BOND)=263.958 E(ANGL)=368.181 | | E(IMPR)=65.097 E(VDW )=21.225 E(CDIH)=25.831 E(NOE )=23.366 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1641.714 E(kin)=771.788 temperature=962.532 | | Etotal =869.925 grad(E)=64.829 E(BOND)=259.045 E(ANGL)=424.550 | | E(IMPR)=79.637 E(VDW )=22.999 E(CDIH)=30.078 E(NOE )=53.616 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1632.258 E(kin)=862.141 temperature=1075.215 | | Etotal =770.116 grad(E)=64.204 E(BOND)=242.697 E(ANGL)=361.710 | | E(IMPR)=66.792 E(VDW )=25.422 E(CDIH)=37.239 E(NOE )=36.257 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1609.182 E(kin)=808.221 temperature=1007.969 | | Etotal =800.961 grad(E)=65.082 E(BOND)=267.252 E(ANGL)=376.251 | | E(IMPR)=86.897 E(VDW )=24.847 E(CDIH)=30.926 E(NOE )=14.788 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1594.062 E(kin)=774.447 temperature=965.847 | | Etotal =819.615 grad(E)=66.728 E(BOND)=261.745 E(ANGL)=414.842 | | E(IMPR)=67.089 E(VDW )=27.187 E(CDIH)=35.299 E(NOE )=13.453 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1592.937 E(kin)=776.250 temperature=968.096 | | Etotal =816.687 grad(E)=65.693 E(BOND)=279.272 E(ANGL)=389.049 | | E(IMPR)=62.321 E(VDW )=27.875 E(CDIH)=48.576 E(NOE )=9.594 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1590.373 E(kin)=846.321 temperature=1055.485 | | Etotal =744.052 grad(E)=62.147 E(BOND)=249.240 E(ANGL)=347.887 | | E(IMPR)=59.008 E(VDW )=32.289 E(CDIH)=45.064 E(NOE )=10.564 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1591.453 E(kin)=805.687 temperature=1004.808 | | Etotal =785.767 grad(E)=63.680 E(BOND)=262.224 E(ANGL)=361.161 | | E(IMPR)=81.878 E(VDW )=36.321 E(CDIH)=26.957 E(NOE )=17.226 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1619.857 E(kin)=782.496 temperature=975.886 | | Etotal =837.361 grad(E)=66.186 E(BOND)=240.579 E(ANGL)=425.487 | | E(IMPR)=73.054 E(VDW )=37.605 E(CDIH)=35.504 E(NOE )=25.132 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1614.892 E(kin)=797.951 temperature=995.160 | | Etotal =816.941 grad(E)=67.639 E(BOND)=261.459 E(ANGL)=373.456 | | E(IMPR)=92.206 E(VDW )=36.152 E(CDIH)=33.122 E(NOE )=20.547 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1616.928 E(kin)=772.376 temperature=963.265 | | Etotal =844.552 grad(E)=67.132 E(BOND)=278.617 E(ANGL)=379.865 | | E(IMPR)=84.168 E(VDW )=36.296 E(CDIH)=33.576 E(NOE )=32.030 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1614.581 E(kin)=830.018 temperature=1035.153 | | Etotal =784.563 grad(E)=63.687 E(BOND)=224.910 E(ANGL)=381.099 | | E(IMPR)=101.837 E(VDW )=34.330 E(CDIH)=33.184 E(NOE )=9.203 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1607.747 E(kin)=812.385 temperature=1013.162 | | Etotal =795.362 grad(E)=64.435 E(BOND)=260.906 E(ANGL)=362.888 | | E(IMPR)=90.025 E(VDW )=32.779 E(CDIH)=28.032 E(NOE )=20.730 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1614.010 E(kin)=768.461 temperature=958.382 | | Etotal =845.549 grad(E)=64.534 E(BOND)=252.860 E(ANGL)=387.946 | | E(IMPR)=112.129 E(VDW )=31.787 E(CDIH)=35.073 E(NOE )=25.754 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1608.455 E(kin)=808.421 temperature=1008.218 | | Etotal =800.034 grad(E)=65.005 E(BOND)=255.800 E(ANGL)=379.145 | | E(IMPR)=83.402 E(VDW )=32.233 E(CDIH)=37.542 E(NOE )=11.912 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1661.030 E(kin)=764.528 temperature=953.477 | | Etotal =896.501 grad(E)=67.419 E(BOND)=278.499 E(ANGL)=443.449 | | E(IMPR)=91.838 E(VDW )=32.345 E(CDIH)=31.590 E(NOE )=18.780 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1626.317 E(kin)=797.931 temperature=995.135 | | Etotal =828.386 grad(E)=63.893 E(BOND)=255.678 E(ANGL)=408.944 | | E(IMPR)=65.893 E(VDW )=33.331 E(CDIH)=34.375 E(NOE )=30.165 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1619.478 E(kin)=779.511 temperature=972.163 | | Etotal =839.967 grad(E)=63.746 E(BOND)=257.451 E(ANGL)=384.867 | | E(IMPR)=103.418 E(VDW )=36.295 E(CDIH)=31.961 E(NOE )=25.976 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1626.761 E(kin)=792.244 temperature=988.043 | | Etotal =834.516 grad(E)=64.894 E(BOND)=267.913 E(ANGL)=397.670 | | E(IMPR)=83.603 E(VDW )=35.010 E(CDIH)=28.152 E(NOE )=22.168 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1608.524 E(kin)=781.010 temperature=974.032 | | Etotal =827.514 grad(E)=64.611 E(BOND)=258.881 E(ANGL)=413.505 | | E(IMPR)=73.492 E(VDW )=34.710 E(CDIH)=23.662 E(NOE )=23.264 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1626.898 E(kin)=781.204 temperature=974.274 | | Etotal =845.694 grad(E)=65.913 E(BOND)=257.723 E(ANGL)=410.886 | | E(IMPR)=94.664 E(VDW )=33.159 E(CDIH)=27.453 E(NOE )=21.809 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1615.059 E(kin)=769.213 temperature=959.320 | | Etotal =845.846 grad(E)=65.401 E(BOND)=270.918 E(ANGL)=409.863 | | E(IMPR)=73.018 E(VDW )=33.627 E(CDIH)=45.852 E(NOE )=12.568 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1606.182 E(kin)=777.713 temperature=969.921 | | Etotal =828.469 grad(E)=64.572 E(BOND)=284.937 E(ANGL)=364.401 | | E(IMPR)=87.626 E(VDW )=36.146 E(CDIH)=39.902 E(NOE )=15.456 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1632.042 E(kin)=785.954 temperature=980.199 | | Etotal =846.088 grad(E)=62.815 E(BOND)=265.906 E(ANGL)=394.534 | | E(IMPR)=91.854 E(VDW )=36.991 E(CDIH)=31.666 E(NOE )=25.137 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1635.848 E(kin)=859.135 temperature=1071.466 | | Etotal =776.713 grad(E)=62.196 E(BOND)=254.390 E(ANGL)=351.087 | | E(IMPR)=88.867 E(VDW )=36.420 E(CDIH)=26.371 E(NOE )=19.578 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1636.204 E(kin)=809.307 temperature=1009.323 | | Etotal =826.897 grad(E)=65.252 E(BOND)=276.587 E(ANGL)=373.330 | | E(IMPR)=82.275 E(VDW )=34.937 E(CDIH)=35.991 E(NOE )=23.777 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1610.374 E(kin)=797.022 temperature=994.001 | | Etotal =813.353 grad(E)=62.228 E(BOND)=222.913 E(ANGL)=416.883 | | E(IMPR)=75.562 E(VDW )=32.957 E(CDIH)=27.160 E(NOE )=37.877 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1622.141 E(kin)=813.142 temperature=1014.105 | | Etotal =808.999 grad(E)=63.611 E(BOND)=239.035 E(ANGL)=412.237 | | E(IMPR)=66.809 E(VDW )=33.572 E(CDIH)=29.904 E(NOE )=27.441 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1621.605 E(kin)=809.792 temperature=1009.928 | | Etotal =811.813 grad(E)=63.796 E(BOND)=264.115 E(ANGL)=382.534 | | E(IMPR)=77.331 E(VDW )=34.361 E(CDIH)=34.537 E(NOE )=18.935 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1607.287 E(kin)=772.135 temperature=962.964 | | Etotal =835.152 grad(E)=65.766 E(BOND)=249.710 E(ANGL)=414.339 | | E(IMPR)=76.412 E(VDW )=33.670 E(CDIH)=41.508 E(NOE )=19.513 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1625.193 E(kin)=792.429 temperature=988.274 | | Etotal =832.764 grad(E)=66.339 E(BOND)=285.147 E(ANGL)=375.296 | | E(IMPR)=76.168 E(VDW )=32.468 E(CDIH)=29.811 E(NOE )=33.874 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1620.080 E(kin)=835.789 temperature=1042.350 | | Etotal =784.291 grad(E)=61.975 E(BOND)=269.840 E(ANGL)=353.719 | | E(IMPR)=80.715 E(VDW )=31.750 E(CDIH)=35.516 E(NOE )=12.750 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1616.243 E(kin)=804.303 temperature=1003.082 | | Etotal =811.940 grad(E)=63.662 E(BOND)=251.196 E(ANGL)=418.080 | | E(IMPR)=70.207 E(VDW )=31.373 E(CDIH)=28.085 E(NOE )=13.001 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1573.591 E(kin)=763.756 temperature=952.514 | | Etotal =809.835 grad(E)=66.369 E(BOND)=252.858 E(ANGL)=405.203 | | E(IMPR)=66.970 E(VDW )=32.761 E(CDIH)=32.298 E(NOE )=19.746 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1578.478 E(kin)=817.850 temperature=1019.977 | | Etotal =760.628 grad(E)=65.341 E(BOND)=258.428 E(ANGL)=362.402 | | E(IMPR)=66.623 E(VDW )=33.986 E(CDIH)=25.073 E(NOE )=14.115 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1611.716 E(kin)=799.797 temperature=997.463 | | Etotal =811.919 grad(E)=64.326 E(BOND)=276.216 E(ANGL)=371.742 | | E(IMPR)=92.461 E(VDW )=31.690 E(CDIH)=19.563 E(NOE )=20.247 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1592.661 E(kin)=794.458 temperature=990.803 | | Etotal =798.203 grad(E)=64.355 E(BOND)=232.753 E(ANGL)=420.950 | | E(IMPR)=73.960 E(VDW )=28.561 E(CDIH)=23.731 E(NOE )=18.249 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1589.107 E(kin)=774.046 temperature=965.348 | | Etotal =815.061 grad(E)=64.572 E(BOND)=265.493 E(ANGL)=403.871 | | E(IMPR)=86.865 E(VDW )=26.897 E(CDIH)=23.590 E(NOE )=8.345 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1544.403 E(kin)=820.431 temperature=1023.196 | | Etotal =723.973 grad(E)=62.110 E(BOND)=225.043 E(ANGL)=373.749 | | E(IMPR)=65.291 E(VDW )=23.638 E(CDIH)=23.444 E(NOE )=12.808 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1560.401 E(kin)=800.354 temperature=998.157 | | Etotal =760.047 grad(E)=62.265 E(BOND)=229.836 E(ANGL)=370.448 | | E(IMPR)=103.782 E(VDW )=22.244 E(CDIH)=22.617 E(NOE )=11.120 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1557.990 E(kin)=821.679 temperature=1024.752 | | Etotal =736.311 grad(E)=62.958 E(BOND)=237.327 E(ANGL)=374.552 | | E(IMPR)=67.146 E(VDW )=21.619 E(CDIH)=24.155 E(NOE )=11.512 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1571.153 E(kin)=852.939 temperature=1063.738 | | Etotal =718.214 grad(E)=60.407 E(BOND)=205.596 E(ANGL)=369.625 | | E(IMPR)=81.958 E(VDW )=22.063 E(CDIH)=25.454 E(NOE )=13.518 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1547.247 E(kin)=822.528 temperature=1025.811 | | Etotal =724.719 grad(E)=62.685 E(BOND)=260.758 E(ANGL)=338.564 | | E(IMPR)=68.459 E(VDW )=19.587 E(CDIH)=23.861 E(NOE )=13.491 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1575.743 E(kin)=779.141 temperature=971.702 | | Etotal =796.602 grad(E)=67.611 E(BOND)=273.310 E(ANGL)=384.885 | | E(IMPR)=85.275 E(VDW )=16.931 E(CDIH)=20.668 E(NOE )=15.534 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1579.063 E(kin)=814.506 temperature=1015.807 | | Etotal =764.557 grad(E)=62.923 E(BOND)=251.724 E(ANGL)=384.363 | | E(IMPR)=69.168 E(VDW )=17.659 E(CDIH)=23.729 E(NOE )=17.914 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1563.580 E(kin)=828.192 temperature=1032.875 | | Etotal =735.388 grad(E)=60.369 E(BOND)=237.926 E(ANGL)=368.438 | | E(IMPR)=61.836 E(VDW )=18.177 E(CDIH)=29.022 E(NOE )=19.990 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1565.542 E(kin)=828.620 temperature=1033.409 | | Etotal =736.922 grad(E)=62.554 E(BOND)=260.443 E(ANGL)=335.504 | | E(IMPR)=77.107 E(VDW )=19.582 E(CDIH)=22.362 E(NOE )=21.923 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1591.053 E(kin)=815.898 temperature=1017.543 | | Etotal =775.154 grad(E)=64.979 E(BOND)=245.423 E(ANGL)=381.232 | | E(IMPR)=80.459 E(VDW )=20.973 E(CDIH)=26.848 E(NOE )=20.220 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1597.667 E(kin)=788.033 temperature=982.791 | | Etotal =809.634 grad(E)=66.034 E(BOND)=256.425 E(ANGL)=384.804 | | E(IMPR)=92.949 E(VDW )=22.535 E(CDIH)=26.389 E(NOE )=26.531 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1636.652 E(kin)=781.730 temperature=974.930 | | Etotal =854.922 grad(E)=69.420 E(BOND)=272.813 E(ANGL)=431.190 | | E(IMPR)=72.733 E(VDW )=22.797 E(CDIH)=29.583 E(NOE )=25.808 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1651.315 E(kin)=855.876 temperature=1067.401 | | Etotal =795.438 grad(E)=65.127 E(BOND)=249.281 E(ANGL)=368.636 | | E(IMPR)=80.295 E(VDW )=21.269 E(CDIH)=49.195 E(NOE )=26.762 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1630.868 E(kin)=823.226 temperature=1026.682 | | Etotal =807.642 grad(E)=64.508 E(BOND)=262.776 E(ANGL)=371.749 | | E(IMPR)=83.326 E(VDW )=20.773 E(CDIH)=42.566 E(NOE )=26.452 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1627.355 E(kin)=863.510 temperature=1076.922 | | Etotal =763.846 grad(E)=65.573 E(BOND)=249.835 E(ANGL)=331.173 | | E(IMPR)=95.858 E(VDW )=20.796 E(CDIH)=36.796 E(NOE )=29.387 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1615.021 E(kin)=792.631 temperature=988.526 | | Etotal =822.390 grad(E)=66.330 E(BOND)=261.856 E(ANGL)=405.019 | | E(IMPR)=88.838 E(VDW )=19.236 E(CDIH)=30.300 E(NOE )=17.141 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1600.050 E(kin)=794.399 temperature=990.731 | | Etotal =805.651 grad(E)=70.191 E(BOND)=256.627 E(ANGL)=370.653 | | E(IMPR)=108.272 E(VDW )=20.496 E(CDIH)=31.697 E(NOE )=17.906 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1608.187 E(kin)=783.734 temperature=977.429 | | Etotal =824.453 grad(E)=68.018 E(BOND)=276.846 E(ANGL)=385.211 | | E(IMPR)=80.932 E(VDW )=20.668 E(CDIH)=27.616 E(NOE )=33.179 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1627.014 E(kin)=847.936 temperature=1057.499 | | Etotal =779.078 grad(E)=66.699 E(BOND)=277.821 E(ANGL)=354.164 | | E(IMPR)=75.682 E(VDW )=18.771 E(CDIH)=22.963 E(NOE )=29.677 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1570.908 E(kin)=826.687 temperature=1030.998 | | Etotal =744.222 grad(E)=63.808 E(BOND)=229.045 E(ANGL)=346.550 | | E(IMPR)=105.673 E(VDW )=16.695 E(CDIH)=18.060 E(NOE )=28.198 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1573.685 E(kin)=842.239 temperature=1050.394 | | Etotal =731.446 grad(E)=66.283 E(BOND)=280.214 E(ANGL)=324.856 | | E(IMPR)=54.490 E(VDW )=16.376 E(CDIH)=21.795 E(NOE )=33.715 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1573.787 E(kin)=826.557 temperature=1030.837 | | Etotal =747.230 grad(E)=66.038 E(BOND)=259.226 E(ANGL)=359.183 | | E(IMPR)=67.001 E(VDW )=17.573 E(CDIH)=20.361 E(NOE )=23.887 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1590.222 E(kin)=808.121 temperature=1007.844 | | Etotal =782.100 grad(E)=68.012 E(BOND)=270.596 E(ANGL)=370.595 | | E(IMPR)=75.542 E(VDW )=17.615 E(CDIH)=22.638 E(NOE )=25.114 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1569.576 E(kin)=828.895 temperature=1033.752 | | Etotal =740.681 grad(E)=66.944 E(BOND)=263.443 E(ANGL)=342.257 | | E(IMPR)=77.974 E(VDW )=17.339 E(CDIH)=18.800 E(NOE )=20.868 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1572.228 E(kin)=812.931 temperature=1013.842 | | Etotal =759.298 grad(E)=65.080 E(BOND)=259.975 E(ANGL)=355.264 | | E(IMPR)=83.326 E(VDW )=17.117 E(CDIH)=17.689 E(NOE )=25.927 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1580.004 E(kin)=863.885 temperature=1077.390 | | Etotal =716.119 grad(E)=63.703 E(BOND)=249.242 E(ANGL)=329.223 | | E(IMPR)=77.114 E(VDW )=19.165 E(CDIH)=16.857 E(NOE )=24.518 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1596.463 E(kin)=801.367 temperature=999.420 | | Etotal =795.097 grad(E)=63.551 E(BOND)=237.749 E(ANGL)=408.017 | | E(IMPR)=88.618 E(VDW )=21.740 E(CDIH)=18.116 E(NOE )=20.856 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1596.531 E(kin)=825.098 temperature=1029.017 | | Etotal =771.433 grad(E)=63.942 E(BOND)=252.281 E(ANGL)=376.196 | | E(IMPR)=89.585 E(VDW )=19.685 E(CDIH)=15.818 E(NOE )=17.868 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1593.855 E(kin)=805.906 temperature=1005.082 | | Etotal =787.948 grad(E)=67.855 E(BOND)=276.100 E(ANGL)=367.358 | | E(IMPR)=84.108 E(VDW )=18.148 E(CDIH)=17.335 E(NOE )=24.899 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1588.435 E(kin)=816.731 temperature=1018.582 | | Etotal =771.704 grad(E)=65.933 E(BOND)=236.395 E(ANGL)=386.486 | | E(IMPR)=82.361 E(VDW )=18.053 E(CDIH)=13.858 E(NOE )=34.551 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1569.975 E(kin)=811.887 temperature=1012.540 | | Etotal =758.089 grad(E)=66.055 E(BOND)=261.001 E(ANGL)=375.233 | | E(IMPR)=67.991 E(VDW )=19.389 E(CDIH)=8.546 E(NOE )=25.929 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1560.442 E(kin)=799.544 temperature=997.147 | | Etotal =760.898 grad(E)=66.032 E(BOND)=285.787 E(ANGL)=346.181 | | E(IMPR)=65.044 E(VDW )=19.570 E(CDIH)=15.868 E(NOE )=28.448 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1599.432 E(kin)=835.169 temperature=1041.576 | | Etotal =764.264 grad(E)=64.822 E(BOND)=220.169 E(ANGL)=408.910 | | E(IMPR)=66.741 E(VDW )=20.645 E(CDIH)=23.486 E(NOE )=24.314 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1590.231 E(kin)=760.652 temperature=948.643 | | Etotal =829.579 grad(E)=66.688 E(BOND)=276.741 E(ANGL)=396.423 | | E(IMPR)=94.682 E(VDW )=18.524 E(CDIH)=19.201 E(NOE )=24.008 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1591.298 E(kin)=806.442 temperature=1005.750 | | Etotal =784.856 grad(E)=67.430 E(BOND)=265.387 E(ANGL)=385.352 | | E(IMPR)=66.151 E(VDW )=19.017 E(CDIH)=15.386 E(NOE )=33.562 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1622.144 E(kin)=857.126 temperature=1068.961 | | Etotal =765.018 grad(E)=63.612 E(BOND)=245.461 E(ANGL)=377.902 | | E(IMPR)=67.898 E(VDW )=19.242 E(CDIH)=16.847 E(NOE )=37.667 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1608.829 E(kin)=789.805 temperature=985.001 | | Etotal =819.024 grad(E)=67.632 E(BOND)=279.443 E(ANGL)=383.754 | | E(IMPR)=88.773 E(VDW )=18.495 E(CDIH)=17.399 E(NOE )=31.161 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1606.257 E(kin)=801.710 temperature=999.848 | | Etotal =804.547 grad(E)=68.595 E(BOND)=261.755 E(ANGL)=403.226 | | E(IMPR)=84.156 E(VDW )=19.155 E(CDIH)=14.452 E(NOE )=21.803 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1628.667 E(kin)=788.749 temperature=983.684 | | Etotal =839.918 grad(E)=69.703 E(BOND)=274.445 E(ANGL)=421.762 | | E(IMPR)=80.264 E(VDW )=18.018 E(CDIH)=16.217 E(NOE )=29.213 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1601.154 E(kin)=827.981 temperature=1032.612 | | Etotal =773.173 grad(E)=63.766 E(BOND)=257.310 E(ANGL)=397.647 | | E(IMPR)=59.558 E(VDW )=20.670 E(CDIH)=16.745 E(NOE )=21.243 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1607.838 E(kin)=799.667 temperature=997.300 | | Etotal =808.171 grad(E)=65.920 E(BOND)=286.971 E(ANGL)=378.148 | | E(IMPR)=74.398 E(VDW )=21.451 E(CDIH)=18.200 E(NOE )=29.003 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1625.744 E(kin)=813.692 temperature=1014.791 | | Etotal =812.053 grad(E)=67.861 E(BOND)=287.344 E(ANGL)=395.196 | | E(IMPR)=78.891 E(VDW )=18.574 E(CDIH)=16.962 E(NOE )=15.087 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1580.944 E(kin)=778.870 temperature=971.364 | | Etotal =802.074 grad(E)=68.997 E(BOND)=268.328 E(ANGL)=399.087 | | E(IMPR)=87.063 E(VDW )=18.734 E(CDIH)=20.588 E(NOE )=8.273 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1606.255 E(kin)=794.494 temperature=990.849 | | Etotal =811.761 grad(E)=66.763 E(BOND)=240.571 E(ANGL)=416.693 | | E(IMPR)=96.015 E(VDW )=15.386 E(CDIH)=20.414 E(NOE )=22.683 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1601.980 E(kin)=807.885 temperature=1007.549 | | Etotal =794.096 grad(E)=67.768 E(BOND)=288.290 E(ANGL)=353.705 | | E(IMPR)=82.280 E(VDW )=14.408 E(CDIH)=22.829 E(NOE )=32.583 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1611.050 E(kin)=797.199 temperature=994.223 | | Etotal =813.850 grad(E)=68.621 E(BOND)=301.244 E(ANGL)=386.688 | | E(IMPR)=69.300 E(VDW )=14.165 E(CDIH)=15.856 E(NOE )=26.597 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1601.681 E(kin)=770.035 temperature=960.345 | | Etotal =831.646 grad(E)=67.187 E(BOND)=267.746 E(ANGL)=412.327 | | E(IMPR)=96.431 E(VDW )=15.462 E(CDIH)=14.712 E(NOE )=24.969 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1594.498 E(kin)=837.688 temperature=1044.718 | | Etotal =756.810 grad(E)=64.014 E(BOND)=238.037 E(ANGL)=364.982 | | E(IMPR)=94.991 E(VDW )=16.795 E(CDIH)=20.400 E(NOE )=21.606 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1610.717 E(kin)=813.026 temperature=1013.961 | | Etotal =797.692 grad(E)=65.401 E(BOND)=280.339 E(ANGL)=402.979 | | E(IMPR)=75.042 E(VDW )=16.487 E(CDIH)=16.618 E(NOE )=6.227 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1602.805 E(kin)=780.059 temperature=972.847 | | Etotal =822.746 grad(E)=67.217 E(BOND)=257.235 E(ANGL)=416.323 | | E(IMPR)=95.187 E(VDW )=17.626 E(CDIH)=10.956 E(NOE )=25.418 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1614.075 E(kin)=805.832 temperature=1004.989 | | Etotal =808.243 grad(E)=68.052 E(BOND)=261.638 E(ANGL)=388.509 | | E(IMPR)=97.691 E(VDW )=18.006 E(CDIH)=13.898 E(NOE )=28.500 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1617.745 E(kin)=816.408 temperature=1018.179 | | Etotal =801.337 grad(E)=67.512 E(BOND)=285.993 E(ANGL)=392.598 | | E(IMPR)=68.771 E(VDW )=18.053 E(CDIH)=14.180 E(NOE )=21.742 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1590.333 E(kin)=790.756 temperature=986.187 | | Etotal =799.577 grad(E)=66.349 E(BOND)=285.274 E(ANGL)=396.340 | | E(IMPR)=65.238 E(VDW )=17.282 E(CDIH)=19.617 E(NOE )=15.825 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1604.063 E(kin)=804.694 temperature=1003.570 | | Etotal =799.368 grad(E)=67.619 E(BOND)=251.013 E(ANGL)=413.927 | | E(IMPR)=73.980 E(VDW )=18.982 E(CDIH)=19.205 E(NOE )=22.262 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1610.428 E(kin)=796.327 temperature=993.135 | | Etotal =814.100 grad(E)=65.483 E(BOND)=260.867 E(ANGL)=417.118 | | E(IMPR)=84.569 E(VDW )=17.773 E(CDIH)=11.854 E(NOE )=21.920 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1572.329 E(kin)=820.918 temperature=1023.803 | | Etotal =751.411 grad(E)=65.356 E(BOND)=257.511 E(ANGL)=379.038 | | E(IMPR)=71.482 E(VDW )=16.831 E(CDIH)=16.387 E(NOE )=10.163 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1589.735 E(kin)=824.641 temperature=1028.447 | | Etotal =765.094 grad(E)=63.349 E(BOND)=260.722 E(ANGL)=376.414 | | E(IMPR)=70.321 E(VDW )=16.556 E(CDIH)=20.909 E(NOE )=20.173 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1597.913 E(kin)=807.264 temperature=1006.775 | | Etotal =790.649 grad(E)=63.302 E(BOND)=241.219 E(ANGL)=404.555 | | E(IMPR)=88.589 E(VDW )=16.245 E(CDIH)=15.514 E(NOE )=24.528 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1573.840 E(kin)=794.819 temperature=991.254 | | Etotal =779.021 grad(E)=64.633 E(BOND)=256.211 E(ANGL)=392.062 | | E(IMPR)=77.950 E(VDW )=15.425 E(CDIH)=16.260 E(NOE )=21.113 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1586.321 E(kin)=794.017 temperature=990.254 | | Etotal =792.304 grad(E)=66.510 E(BOND)=287.348 E(ANGL)=374.465 | | E(IMPR)=88.460 E(VDW )=13.460 E(CDIH)=16.344 E(NOE )=12.227 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1584.379 E(kin)=782.467 temperature=975.849 | | Etotal =801.912 grad(E)=66.993 E(BOND)=263.529 E(ANGL)=419.242 | | E(IMPR)=70.971 E(VDW )=12.996 E(CDIH)=14.749 E(NOE )=20.426 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1573.514 E(kin)=813.621 temperature=1014.703 | | Etotal =759.893 grad(E)=66.427 E(BOND)=280.062 E(ANGL)=352.567 | | E(IMPR)=76.601 E(VDW )=12.499 E(CDIH)=17.491 E(NOE )=20.672 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1588.193 E(kin)=780.230 temperature=973.060 | | Etotal =807.963 grad(E)=65.346 E(BOND)=265.335 E(ANGL)=387.174 | | E(IMPR)=96.787 E(VDW )=12.303 E(CDIH)=16.386 E(NOE )=29.978 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1606.775 E(kin)=754.127 temperature=940.506 | | Etotal =852.648 grad(E)=69.851 E(BOND)=318.957 E(ANGL)=392.933 | | E(IMPR)=87.598 E(VDW )=12.678 E(CDIH)=14.997 E(NOE )=25.486 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1624.831 E(kin)=777.881 temperature=970.130 | | Etotal =846.950 grad(E)=67.648 E(BOND)=302.747 E(ANGL)=376.846 | | E(IMPR)=108.661 E(VDW )=15.102 E(CDIH)=17.401 E(NOE )=26.192 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1631.439 E(kin)=775.916 temperature=967.679 | | Etotal =855.523 grad(E)=69.236 E(BOND)=306.239 E(ANGL)=420.538 | | E(IMPR)=61.413 E(VDW )=14.932 E(CDIH)=20.214 E(NOE )=32.186 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1607.356 E(kin)=782.328 temperature=975.677 | | Etotal =825.027 grad(E)=69.939 E(BOND)=277.983 E(ANGL)=414.302 | | E(IMPR)=68.488 E(VDW )=15.178 E(CDIH)=27.563 E(NOE )=21.512 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1602.196 E(kin)=832.992 temperature=1038.862 | | Etotal =769.204 grad(E)=65.350 E(BOND)=274.777 E(ANGL)=342.368 | | E(IMPR)=99.485 E(VDW )=16.005 E(CDIH)=21.733 E(NOE )=14.836 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1586.666 E(kin)=783.734 temperature=977.430 | | Etotal =802.932 grad(E)=64.684 E(BOND)=242.504 E(ANGL)=411.097 | | E(IMPR)=100.858 E(VDW )=15.779 E(CDIH)=12.450 E(NOE )=20.245 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1562.541 E(kin)=790.701 temperature=986.119 | | Etotal =771.840 grad(E)=64.515 E(BOND)=268.002 E(ANGL)=379.449 | | E(IMPR)=77.974 E(VDW )=17.359 E(CDIH)=10.891 E(NOE )=18.164 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1569.003 E(kin)=770.646 temperature=961.107 | | Etotal =798.357 grad(E)=68.014 E(BOND)=293.003 E(ANGL)=376.053 | | E(IMPR)=81.853 E(VDW )=20.176 E(CDIH)=20.004 E(NOE )=7.268 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1601.465 E(kin)=797.059 temperature=994.048 | | Etotal =804.406 grad(E)=66.734 E(BOND)=254.691 E(ANGL)=392.028 | | E(IMPR)=92.273 E(VDW )=22.547 E(CDIH)=27.770 E(NOE )=15.097 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1610.047 E(kin)=826.998 temperature=1031.386 | | Etotal =783.049 grad(E)=62.953 E(BOND)=251.218 E(ANGL)=383.210 | | E(IMPR)=82.835 E(VDW )=23.674 E(CDIH)=30.782 E(NOE )=11.330 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1609.304 E(kin)=847.821 temperature=1057.356 | | Etotal =761.483 grad(E)=65.625 E(BOND)=275.975 E(ANGL)=337.251 | | E(IMPR)=85.431 E(VDW )=24.615 E(CDIH)=25.265 E(NOE )=12.945 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1583.892 E(kin)=774.102 temperature=965.418 | | Etotal =809.790 grad(E)=66.677 E(BOND)=289.703 E(ANGL)=377.956 | | E(IMPR)=78.153 E(VDW )=25.237 E(CDIH)=19.439 E(NOE )=19.302 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1603.849 E(kin)=769.938 temperature=960.224 | | Etotal =833.911 grad(E)=68.487 E(BOND)=300.268 E(ANGL)=363.404 | | E(IMPR)=102.753 E(VDW )=25.053 E(CDIH)=15.890 E(NOE )=26.543 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1625.946 E(kin)=830.120 temperature=1035.280 | | Etotal =795.826 grad(E)=64.119 E(BOND)=278.822 E(ANGL)=368.691 | | E(IMPR)=91.929 E(VDW )=25.674 E(CDIH)=19.800 E(NOE )=10.910 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1584.881 E(kin)=814.858 temperature=1016.246 | | Etotal =770.022 grad(E)=65.564 E(BOND)=289.545 E(ANGL)=350.846 | | E(IMPR)=81.461 E(VDW )=23.053 E(CDIH)=15.141 E(NOE )=9.976 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1578.980 E(kin)=798.948 temperature=996.404 | | Etotal =780.032 grad(E)=67.467 E(BOND)=288.782 E(ANGL)=334.471 | | E(IMPR)=99.399 E(VDW )=23.391 E(CDIH)=16.987 E(NOE )=17.002 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1583.661 E(kin)=783.083 temperature=976.618 | | Etotal =800.577 grad(E)=68.496 E(BOND)=281.314 E(ANGL)=377.120 | | E(IMPR)=85.592 E(VDW )=24.748 E(CDIH)=15.324 E(NOE )=16.479 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1596.811 E(kin)=790.367 temperature=985.702 | | Etotal =806.444 grad(E)=66.409 E(BOND)=275.099 E(ANGL)=378.311 | | E(IMPR)=98.773 E(VDW )=25.085 E(CDIH)=16.423 E(NOE )=12.753 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1605.742 E(kin)=783.071 temperature=976.603 | | Etotal =822.671 grad(E)=69.506 E(BOND)=303.324 E(ANGL)=385.616 | | E(IMPR)=76.681 E(VDW )=27.288 E(CDIH)=15.014 E(NOE )=14.750 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1614.671 E(kin)=837.811 temperature=1044.872 | | Etotal =776.859 grad(E)=65.097 E(BOND)=255.496 E(ANGL)=400.181 | | E(IMPR)=61.343 E(VDW )=28.172 E(CDIH)=12.970 E(NOE )=18.696 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1613.427 E(kin)=790.879 temperature=986.340 | | Etotal =822.548 grad(E)=67.531 E(BOND)=303.141 E(ANGL)=375.750 | | E(IMPR)=74.390 E(VDW )=28.664 E(CDIH)=18.031 E(NOE )=22.572 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1626.127 E(kin)=806.981 temperature=1006.422 | | Etotal =819.146 grad(E)=68.460 E(BOND)=270.111 E(ANGL)=397.496 | | E(IMPR)=90.214 E(VDW )=27.951 E(CDIH)=18.980 E(NOE )=14.393 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1598.984 E(kin)=844.569 temperature=1053.300 | | Etotal =754.414 grad(E)=66.357 E(BOND)=284.304 E(ANGL)=328.768 | | E(IMPR)=89.035 E(VDW )=25.755 E(CDIH)=13.313 E(NOE )=13.239 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1592.024 E(kin)=816.734 temperature=1018.586 | | Etotal =775.290 grad(E)=68.390 E(BOND)=301.273 E(ANGL)=349.274 | | E(IMPR)=70.007 E(VDW )=24.308 E(CDIH)=12.422 E(NOE )=18.005 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1574.977 E(kin)=797.077 temperature=994.071 | | Etotal =777.900 grad(E)=65.741 E(BOND)=250.098 E(ANGL)=385.409 | | E(IMPR)=83.209 E(VDW )=24.770 E(CDIH)=12.195 E(NOE )=22.219 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1601.379 E(kin)=843.755 temperature=1052.285 | | Etotal =757.624 grad(E)=66.653 E(BOND)=277.510 E(ANGL)=363.363 | | E(IMPR)=62.236 E(VDW )=25.960 E(CDIH)=16.362 E(NOE )=12.192 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1614.417 E(kin)=784.454 temperature=978.328 | | Etotal =829.963 grad(E)=67.373 E(BOND)=269.190 E(ANGL)=414.306 | | E(IMPR)=76.594 E(VDW )=24.377 E(CDIH)=24.329 E(NOE )=21.167 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1595.638 E(kin)=813.780 temperature=1014.902 | | Etotal =781.858 grad(E)=66.710 E(BOND)=267.214 E(ANGL)=398.910 | | E(IMPR)=62.729 E(VDW )=24.732 E(CDIH)=19.955 E(NOE )=8.318 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1618.097 E(kin)=804.304 temperature=1003.083 | | Etotal =813.793 grad(E)=68.238 E(BOND)=274.114 E(ANGL)=395.673 | | E(IMPR)=71.762 E(VDW )=26.444 E(CDIH)=15.688 E(NOE )=30.113 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1581.220 E(kin)=793.424 temperature=989.514 | | Etotal =787.796 grad(E)=68.178 E(BOND)=273.191 E(ANGL)=385.970 | | E(IMPR)=73.694 E(VDW )=26.092 E(CDIH)=14.147 E(NOE )=14.703 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1588.285 E(kin)=854.649 temperature=1065.871 | | Etotal =733.636 grad(E)=65.947 E(BOND)=267.032 E(ANGL)=332.557 | | E(IMPR)=74.938 E(VDW )=26.614 E(CDIH)=14.014 E(NOE )=18.482 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1583.361 E(kin)=801.251 temperature=999.276 | | Etotal =782.110 grad(E)=67.324 E(BOND)=272.838 E(ANGL)=369.820 | | E(IMPR)=72.757 E(VDW )=26.550 E(CDIH)=19.967 E(NOE )=20.179 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1597.217 E(kin)=739.631 temperature=922.427 | | Etotal =857.586 grad(E)=74.211 E(BOND)=289.106 E(ANGL)=423.338 | | E(IMPR)=85.891 E(VDW )=25.915 E(CDIH)=15.607 E(NOE )=17.730 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1601.957 E(kin)=842.504 temperature=1050.725 | | Etotal =759.452 grad(E)=68.254 E(BOND)=283.035 E(ANGL)=357.920 | | E(IMPR)=56.794 E(VDW )=25.484 E(CDIH)=17.067 E(NOE )=19.153 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1597.247 E(kin)=829.136 temperature=1034.052 | | Etotal =768.112 grad(E)=68.868 E(BOND)=269.831 E(ANGL)=360.447 | | E(IMPR)=88.090 E(VDW )=24.910 E(CDIH)=14.241 E(NOE )=10.594 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1589.081 E(kin)=812.855 temperature=1013.747 | | Etotal =776.226 grad(E)=68.797 E(BOND)=303.791 E(ANGL)=328.723 | | E(IMPR)=86.615 E(VDW )=22.806 E(CDIH)=18.211 E(NOE )=16.081 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1610.755 E(kin)=796.078 temperature=992.825 | | Etotal =814.677 grad(E)=69.135 E(BOND)=272.215 E(ANGL)=413.606 | | E(IMPR)=73.985 E(VDW )=19.859 E(CDIH)=21.820 E(NOE )=13.192 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1591.599 E(kin)=802.778 temperature=1001.180 | | Etotal =788.821 grad(E)=68.733 E(BOND)=300.481 E(ANGL)=347.370 | | E(IMPR)=68.550 E(VDW )=18.793 E(CDIH)=23.175 E(NOE )=30.452 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1591.448 E(kin)=766.322 temperature=955.714 | | Etotal =825.126 grad(E)=70.159 E(BOND)=297.168 E(ANGL)=381.652 | | E(IMPR)=77.567 E(VDW )=17.590 E(CDIH)=34.444 E(NOE )=16.705 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1616.359 E(kin)=812.486 temperature=1013.288 | | Etotal =803.873 grad(E)=70.268 E(BOND)=314.186 E(ANGL)=356.770 | | E(IMPR)=63.923 E(VDW )=17.894 E(CDIH)=27.840 E(NOE )=23.260 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1607.825 E(kin)=785.053 temperature=979.075 | | Etotal =822.772 grad(E)=72.446 E(BOND)=326.725 E(ANGL)=370.578 | | E(IMPR)=70.876 E(VDW )=17.275 E(CDIH)=18.377 E(NOE )=18.941 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1599.359 E(kin)=801.583 temperature=999.690 | | Etotal =797.776 grad(E)=69.746 E(BOND)=269.194 E(ANGL)=377.624 | | E(IMPR)=87.686 E(VDW )=18.079 E(CDIH)=24.489 E(NOE )=20.704 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1629.721 E(kin)=791.865 temperature=987.571 | | Etotal =837.855 grad(E)=69.364 E(BOND)=301.267 E(ANGL)=351.995 | | E(IMPR)=95.167 E(VDW )=17.778 E(CDIH)=38.998 E(NOE )=32.648 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1624.123 E(kin)=799.530 temperature=997.130 | | Etotal =824.592 grad(E)=72.121 E(BOND)=286.318 E(ANGL)=404.050 | | E(IMPR)=70.981 E(VDW )=19.411 E(CDIH)=27.983 E(NOE )=15.850 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1633.111 E(kin)=834.909 temperature=1041.252 | | Etotal =798.202 grad(E)=67.747 E(BOND)=251.953 E(ANGL)=404.819 | | E(IMPR)=84.436 E(VDW )=20.478 E(CDIH)=24.194 E(NOE )=12.322 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1598.268 E(kin)=795.856 temperature=992.548 | | Etotal =802.412 grad(E)=73.290 E(BOND)=327.387 E(ANGL)=338.541 | | E(IMPR)=78.124 E(VDW )=20.165 E(CDIH)=21.391 E(NOE )=16.803 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1597.730 E(kin)=762.799 temperature=951.321 | | Etotal =834.931 grad(E)=70.356 E(BOND)=283.642 E(ANGL)=400.095 | | E(IMPR)=92.628 E(VDW )=20.307 E(CDIH)=17.529 E(NOE )=20.731 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1597.739 E(kin)=780.256 temperature=973.092 | | Etotal =817.483 grad(E)=70.317 E(BOND)=294.264 E(ANGL)=362.169 | | E(IMPR)=102.769 E(VDW )=20.460 E(CDIH)=20.882 E(NOE )=16.939 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2830.415 E(kin)=808.753 temperature=1008.632 | | Etotal =2021.661 grad(E)=159.263 E(BOND)=264.782 E(ANGL)=951.269 | | E(IMPR)=744.374 E(VDW )=20.148 E(CDIH)=20.038 E(NOE )=21.051 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1835.106 E(kin)=821.935 temperature=1025.072 | | Etotal =1013.171 grad(E)=106.997 E(BOND)=291.619 E(ANGL)=489.234 | | E(IMPR)=161.993 E(VDW )=21.243 E(CDIH)=29.473 E(NOE )=19.609 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1744.773 E(kin)=836.311 temperature=1043.001 | | Etotal =908.462 grad(E)=103.598 E(BOND)=264.137 E(ANGL)=404.605 | | E(IMPR)=170.651 E(VDW )=22.247 E(CDIH)=29.418 E(NOE )=17.405 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1737.834 E(kin)=793.865 temperature=990.065 | | Etotal =943.969 grad(E)=105.158 E(BOND)=285.360 E(ANGL)=460.447 | | E(IMPR)=132.754 E(VDW )=22.206 E(CDIH)=16.376 E(NOE )=26.826 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1720.373 E(kin)=809.412 temperature=1009.454 | | Etotal =910.961 grad(E)=102.267 E(BOND)=309.911 E(ANGL)=420.309 | | E(IMPR)=133.396 E(VDW )=23.721 E(CDIH)=12.034 E(NOE )=11.591 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1701.058 E(kin)=831.264 temperature=1036.706 | | Etotal =869.794 grad(E)=99.951 E(BOND)=290.063 E(ANGL)=384.132 | | E(IMPR)=141.770 E(VDW )=20.513 E(CDIH)=15.867 E(NOE )=17.448 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1719.883 E(kin)=771.657 temperature=962.368 | | Etotal =948.226 grad(E)=104.637 E(BOND)=277.115 E(ANGL)=459.161 | | E(IMPR)=144.133 E(VDW )=18.741 E(CDIH)=23.825 E(NOE )=25.251 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1713.629 E(kin)=852.985 temperature=1063.796 | | Etotal =860.644 grad(E)=94.049 E(BOND)=281.741 E(ANGL)=402.870 | | E(IMPR)=115.812 E(VDW )=19.106 E(CDIH)=28.854 E(NOE )=12.261 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1738.093 E(kin)=800.024 temperature=997.746 | | Etotal =938.068 grad(E)=104.663 E(BOND)=312.591 E(ANGL)=410.540 | | E(IMPR)=141.465 E(VDW )=20.994 E(CDIH)=28.278 E(NOE )=24.200 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1731.704 E(kin)=797.376 temperature=994.443 | | Etotal =934.329 grad(E)=105.482 E(BOND)=295.033 E(ANGL)=446.654 | | E(IMPR)=129.816 E(VDW )=21.162 E(CDIH)=20.826 E(NOE )=20.837 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1711.867 E(kin)=838.839 temperature=1046.154 | | Etotal =873.027 grad(E)=100.099 E(BOND)=283.021 E(ANGL)=388.754 | | E(IMPR)=153.583 E(VDW )=23.392 E(CDIH)=14.284 E(NOE )=9.995 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1703.491 E(kin)=838.097 temperature=1045.228 | | Etotal =865.395 grad(E)=101.968 E(BOND)=299.741 E(ANGL)=380.263 | | E(IMPR)=128.372 E(VDW )=23.877 E(CDIH)=12.669 E(NOE )=20.472 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1712.040 E(kin)=825.704 temperature=1029.773 | | Etotal =886.336 grad(E)=96.311 E(BOND)=259.941 E(ANGL)=425.358 | | E(IMPR)=131.568 E(VDW )=25.387 E(CDIH)=18.874 E(NOE )=25.208 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1719.493 E(kin)=813.911 temperature=1015.065 | | Etotal =905.582 grad(E)=105.381 E(BOND)=305.901 E(ANGL)=398.746 | | E(IMPR)=143.170 E(VDW )=24.926 E(CDIH)=14.933 E(NOE )=17.905 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1716.980 E(kin)=772.475 temperature=963.388 | | Etotal =944.505 grad(E)=104.928 E(BOND)=282.798 E(ANGL)=458.517 | | E(IMPR)=143.129 E(VDW )=21.874 E(CDIH)=14.063 E(NOE )=24.124 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1706.704 E(kin)=816.110 temperature=1017.807 | | Etotal =890.594 grad(E)=102.578 E(BOND)=279.692 E(ANGL)=422.249 | | E(IMPR)=128.352 E(VDW )=21.580 E(CDIH)=14.387 E(NOE )=24.334 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1716.603 E(kin)=805.733 temperature=1004.865 | | Etotal =910.870 grad(E)=100.376 E(BOND)=307.519 E(ANGL)=425.120 | | E(IMPR)=113.473 E(VDW )=21.264 E(CDIH)=15.239 E(NOE )=28.256 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1697.592 E(kin)=792.044 temperature=987.794 | | Etotal =905.548 grad(E)=99.085 E(BOND)=330.845 E(ANGL)=390.044 | | E(IMPR)=125.521 E(VDW )=21.233 E(CDIH)=13.995 E(NOE )=23.910 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1719.890 E(kin)=816.623 temperature=1018.447 | | Etotal =903.267 grad(E)=102.173 E(BOND)=280.897 E(ANGL)=459.104 | | E(IMPR)=106.377 E(VDW )=22.190 E(CDIH)=18.986 E(NOE )=15.712 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1703.833 E(kin)=789.864 temperature=985.075 | | Etotal =913.969 grad(E)=100.411 E(BOND)=320.948 E(ANGL)=407.626 | | E(IMPR)=120.076 E(VDW )=23.279 E(CDIH)=20.282 E(NOE )=21.758 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1697.128 E(kin)=839.190 temperature=1046.592 | | Etotal =857.938 grad(E)=98.549 E(BOND)=240.186 E(ANGL)=438.890 | | E(IMPR)=113.246 E(VDW )=24.682 E(CDIH)=21.534 E(NOE )=19.400 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1723.130 E(kin)=774.861 temperature=966.364 | | Etotal =948.269 grad(E)=105.467 E(BOND)=299.870 E(ANGL)=454.255 | | E(IMPR)=121.288 E(VDW )=26.166 E(CDIH)=28.473 E(NOE )=18.217 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1719.806 E(kin)=762.155 temperature=950.518 | | Etotal =957.651 grad(E)=103.532 E(BOND)=315.770 E(ANGL)=431.054 | | E(IMPR)=149.164 E(VDW )=25.781 E(CDIH)=18.905 E(NOE )=16.976 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1696.728 E(kin)=862.308 temperature=1075.423 | | Etotal =834.420 grad(E)=100.075 E(BOND)=302.002 E(ANGL)=368.155 | | E(IMPR)=107.691 E(VDW )=22.406 E(CDIH)=14.201 E(NOE )=19.964 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1702.707 E(kin)=802.829 temperature=1001.244 | | Etotal =899.878 grad(E)=100.388 E(BOND)=281.226 E(ANGL)=435.277 | | E(IMPR)=129.889 E(VDW )=18.667 E(CDIH)=13.098 E(NOE )=21.721 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1729.620 E(kin)=800.468 temperature=998.300 | | Etotal =929.152 grad(E)=100.886 E(BOND)=275.877 E(ANGL)=465.988 | | E(IMPR)=121.029 E(VDW )=16.756 E(CDIH)=10.545 E(NOE )=38.957 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1701.482 E(kin)=827.779 temperature=1032.360 | | Etotal =873.703 grad(E)=100.990 E(BOND)=293.390 E(ANGL)=423.638 | | E(IMPR)=113.397 E(VDW )=16.052 E(CDIH)=10.120 E(NOE )=17.106 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1699.335 E(kin)=818.657 temperature=1020.984 | | Etotal =880.678 grad(E)=105.268 E(BOND)=264.077 E(ANGL)=453.997 | | E(IMPR)=116.456 E(VDW )=16.707 E(CDIH)=14.183 E(NOE )=15.259 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1680.366 E(kin)=846.369 temperature=1055.545 | | Etotal =833.997 grad(E)=98.951 E(BOND)=246.410 E(ANGL)=414.744 | | E(IMPR)=118.530 E(VDW )=17.495 E(CDIH)=14.432 E(NOE )=22.387 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1695.466 E(kin)=746.098 temperature=930.493 | | Etotal =949.368 grad(E)=104.933 E(BOND)=304.538 E(ANGL)=463.873 | | E(IMPR)=117.524 E(VDW )=18.078 E(CDIH)=17.474 E(NOE )=27.880 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1705.944 E(kin)=757.581 temperature=944.813 | | Etotal =948.363 grad(E)=106.508 E(BOND)=300.291 E(ANGL)=455.540 | | E(IMPR)=146.977 E(VDW )=18.477 E(CDIH)=10.822 E(NOE )=16.257 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1697.213 E(kin)=812.408 temperature=1013.190 | | Etotal =884.805 grad(E)=104.085 E(BOND)=284.683 E(ANGL)=433.820 | | E(IMPR)=106.832 E(VDW )=18.419 E(CDIH)=14.529 E(NOE )=26.521 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1701.506 E(kin)=773.687 temperature=964.899 | | Etotal =927.819 grad(E)=104.643 E(BOND)=300.044 E(ANGL)=432.955 | | E(IMPR)=141.358 E(VDW )=18.008 E(CDIH)=16.786 E(NOE )=18.668 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1704.780 E(kin)=827.981 temperature=1032.612 | | Etotal =876.798 grad(E)=101.185 E(BOND)=320.705 E(ANGL)=395.751 | | E(IMPR)=101.031 E(VDW )=16.223 E(CDIH)=17.906 E(NOE )=25.182 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1687.894 E(kin)=821.960 temperature=1025.103 | | Etotal =865.934 grad(E)=100.308 E(BOND)=284.324 E(ANGL)=412.538 | | E(IMPR)=110.036 E(VDW )=16.232 E(CDIH)=10.604 E(NOE )=32.201 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1717.192 E(kin)=781.602 temperature=974.770 | | Etotal =935.591 grad(E)=106.910 E(BOND)=338.887 E(ANGL)=392.618 | | E(IMPR)=144.753 E(VDW )=16.539 E(CDIH)=18.627 E(NOE )=24.166 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1709.409 E(kin)=813.774 temperature=1014.893 | | Etotal =895.636 grad(E)=98.600 E(BOND)=305.939 E(ANGL)=412.538 | | E(IMPR)=116.852 E(VDW )=16.116 E(CDIH)=17.933 E(NOE )=26.258 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1717.789 E(kin)=791.617 temperature=987.261 | | Etotal =926.172 grad(E)=106.115 E(BOND)=328.751 E(ANGL)=421.367 | | E(IMPR)=108.605 E(VDW )=16.673 E(CDIH)=18.133 E(NOE )=32.644 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1709.159 E(kin)=821.214 temperature=1024.173 | | Etotal =887.945 grad(E)=98.600 E(BOND)=309.171 E(ANGL)=400.015 | | E(IMPR)=117.216 E(VDW )=18.637 E(CDIH)=22.494 E(NOE )=20.413 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1704.520 E(kin)=762.247 temperature=950.633 | | Etotal =942.273 grad(E)=107.182 E(BOND)=331.391 E(ANGL)=427.877 | | E(IMPR)=125.622 E(VDW )=20.485 E(CDIH)=17.289 E(NOE )=19.608 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1702.051 E(kin)=798.501 temperature=995.846 | | Etotal =903.550 grad(E)=103.814 E(BOND)=274.990 E(ANGL)=422.565 | | E(IMPR)=139.335 E(VDW )=20.753 E(CDIH)=14.689 E(NOE )=31.219 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1687.692 E(kin)=783.826 temperature=977.545 | | Etotal =903.866 grad(E)=104.454 E(BOND)=275.566 E(ANGL)=451.340 | | E(IMPR)=111.003 E(VDW )=21.415 E(CDIH)=15.249 E(NOE )=29.294 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1698.287 E(kin)=765.548 temperature=954.749 | | Etotal =932.739 grad(E)=106.586 E(BOND)=312.870 E(ANGL)=437.186 | | E(IMPR)=121.110 E(VDW )=20.406 E(CDIH)=24.849 E(NOE )=16.318 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1684.815 E(kin)=803.779 temperature=1002.429 | | Etotal =881.036 grad(E)=100.509 E(BOND)=298.343 E(ANGL)=407.135 | | E(IMPR)=122.264 E(VDW )=19.434 E(CDIH)=21.639 E(NOE )=12.222 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1691.992 E(kin)=766.367 temperature=955.770 | | Etotal =925.625 grad(E)=105.375 E(BOND)=307.450 E(ANGL)=433.933 | | E(IMPR)=124.878 E(VDW )=19.310 E(CDIH)=20.266 E(NOE )=19.789 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1677.402 E(kin)=800.092 temperature=997.830 | | Etotal =877.310 grad(E)=98.435 E(BOND)=282.218 E(ANGL)=417.799 | | E(IMPR)=119.563 E(VDW )=18.908 E(CDIH)=15.641 E(NOE )=23.180 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1701.999 E(kin)=839.232 temperature=1046.643 | | Etotal =862.767 grad(E)=98.577 E(BOND)=269.702 E(ANGL)=433.032 | | E(IMPR)=104.707 E(VDW )=18.858 E(CDIH)=15.084 E(NOE )=21.384 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1700.489 E(kin)=856.597 temperature=1068.301 | | Etotal =843.891 grad(E)=98.731 E(BOND)=308.298 E(ANGL)=381.435 | | E(IMPR)=96.717 E(VDW )=17.257 E(CDIH)=14.654 E(NOE )=25.531 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1672.540 E(kin)=789.643 temperature=984.799 | | Etotal =882.897 grad(E)=99.377 E(BOND)=292.408 E(ANGL)=416.787 | | E(IMPR)=111.988 E(VDW )=16.030 E(CDIH)=22.822 E(NOE )=22.862 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1698.027 E(kin)=817.256 temperature=1019.236 | | Etotal =880.772 grad(E)=98.277 E(BOND)=285.107 E(ANGL)=408.976 | | E(IMPR)=111.952 E(VDW )=14.765 E(CDIH)=15.095 E(NOE )=44.877 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1682.873 E(kin)=747.871 temperature=932.703 | | Etotal =935.002 grad(E)=99.282 E(BOND)=370.155 E(ANGL)=409.449 | | E(IMPR)=97.177 E(VDW )=16.262 E(CDIH)=15.050 E(NOE )=26.909 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1701.045 E(kin)=773.725 temperature=964.947 | | Etotal =927.320 grad(E)=102.204 E(BOND)=301.409 E(ANGL)=448.538 | | E(IMPR)=118.832 E(VDW )=18.766 E(CDIH)=19.438 E(NOE )=20.336 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1724.303 E(kin)=827.092 temperature=1031.503 | | Etotal =897.211 grad(E)=98.636 E(BOND)=321.015 E(ANGL)=396.107 | | E(IMPR)=113.742 E(VDW )=18.428 E(CDIH)=14.400 E(NOE )=33.519 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1714.483 E(kin)=755.996 temperature=942.836 | | Etotal =958.488 grad(E)=104.769 E(BOND)=310.476 E(ANGL)=451.901 | | E(IMPR)=141.814 E(VDW )=18.172 E(CDIH)=8.491 E(NOE )=27.633 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1689.315 E(kin)=831.643 temperature=1037.179 | | Etotal =857.672 grad(E)=98.927 E(BOND)=315.992 E(ANGL)=382.717 | | E(IMPR)=107.959 E(VDW )=18.166 E(CDIH)=14.184 E(NOE )=18.655 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1693.808 E(kin)=797.874 temperature=995.065 | | Etotal =895.934 grad(E)=99.050 E(BOND)=312.751 E(ANGL)=393.883 | | E(IMPR)=136.700 E(VDW )=15.556 E(CDIH)=11.925 E(NOE )=25.119 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1689.090 E(kin)=785.216 temperature=979.278 | | Etotal =903.874 grad(E)=99.699 E(BOND)=294.792 E(ANGL)=448.584 | | E(IMPR)=115.601 E(VDW )=13.050 E(CDIH)=17.470 E(NOE )=14.377 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1707.626 E(kin)=837.320 temperature=1044.259 | | Etotal =870.306 grad(E)=98.184 E(BOND)=329.192 E(ANGL)=362.263 | | E(IMPR)=122.730 E(VDW )=13.287 E(CDIH)=23.151 E(NOE )=19.683 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1698.348 E(kin)=781.849 temperature=975.078 | | Etotal =916.499 grad(E)=101.056 E(BOND)=335.386 E(ANGL)=381.949 | | E(IMPR)=135.805 E(VDW )=12.221 E(CDIH)=21.130 E(NOE )=30.008 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1704.338 E(kin)=830.919 temperature=1036.276 | | Etotal =873.419 grad(E)=99.795 E(BOND)=303.940 E(ANGL)=386.365 | | E(IMPR)=127.741 E(VDW )=12.596 E(CDIH)=22.845 E(NOE )=19.931 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1688.668 E(kin)=783.306 temperature=976.896 | | Etotal =905.362 grad(E)=98.961 E(BOND)=298.626 E(ANGL)=432.521 | | E(IMPR)=103.874 E(VDW )=13.885 E(CDIH)=21.592 E(NOE )=34.865 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1704.544 E(kin)=910.584 temperature=1135.630 | | Etotal =793.961 grad(E)=92.468 E(BOND)=262.591 E(ANGL)=368.628 | | E(IMPR)=101.989 E(VDW )=14.446 E(CDIH)=22.604 E(NOE )=23.702 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1716.210 E(kin)=800.191 temperature=997.954 | | Etotal =916.019 grad(E)=98.356 E(BOND)=294.438 E(ANGL)=430.309 | | E(IMPR)=120.647 E(VDW )=15.625 E(CDIH)=26.103 E(NOE )=28.897 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1715.388 E(kin)=802.821 temperature=1001.233 | | Etotal =912.567 grad(E)=98.921 E(BOND)=314.099 E(ANGL)=422.292 | | E(IMPR)=121.075 E(VDW )=15.763 E(CDIH)=18.566 E(NOE )=20.772 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1722.718 E(kin)=782.623 temperature=976.044 | | Etotal =940.095 grad(E)=101.670 E(BOND)=307.090 E(ANGL)=462.703 | | E(IMPR)=103.725 E(VDW )=14.928 E(CDIH)=21.762 E(NOE )=29.887 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1707.158 E(kin)=813.894 temperature=1015.044 | | Etotal =893.263 grad(E)=99.934 E(BOND)=294.362 E(ANGL)=431.660 | | E(IMPR)=114.199 E(VDW )=15.004 E(CDIH)=21.359 E(NOE )=16.679 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1690.957 E(kin)=814.773 temperature=1016.140 | | Etotal =876.184 grad(E)=100.170 E(BOND)=276.124 E(ANGL)=411.778 | | E(IMPR)=137.380 E(VDW )=15.894 E(CDIH)=16.978 E(NOE )=18.029 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1717.456 E(kin)=783.227 temperature=976.797 | | Etotal =934.230 grad(E)=99.330 E(BOND)=325.054 E(ANGL)=441.112 | | E(IMPR)=105.746 E(VDW )=15.980 E(CDIH)=26.313 E(NOE )=20.025 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1696.087 E(kin)=785.266 temperature=979.340 | | Etotal =910.821 grad(E)=99.859 E(BOND)=250.496 E(ANGL)=480.108 | | E(IMPR)=117.494 E(VDW )=17.076 E(CDIH)=23.787 E(NOE )=21.861 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1702.040 E(kin)=782.927 temperature=976.424 | | Etotal =919.112 grad(E)=101.837 E(BOND)=317.904 E(ANGL)=396.041 | | E(IMPR)=153.596 E(VDW )=15.894 E(CDIH)=16.653 E(NOE )=19.024 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1694.210 E(kin)=811.345 temperature=1011.864 | | Etotal =882.865 grad(E)=100.445 E(BOND)=280.493 E(ANGL)=439.900 | | E(IMPR)=115.956 E(VDW )=18.129 E(CDIH)=12.714 E(NOE )=15.674 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1705.320 E(kin)=825.611 temperature=1029.656 | | Etotal =879.709 grad(E)=100.037 E(BOND)=303.012 E(ANGL)=395.749 | | E(IMPR)=118.818 E(VDW )=19.038 E(CDIH)=14.252 E(NOE )=28.840 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1724.417 E(kin)=774.278 temperature=965.637 | | Etotal =950.138 grad(E)=104.422 E(BOND)=299.969 E(ANGL)=490.732 | | E(IMPR)=118.110 E(VDW )=19.045 E(CDIH)=9.329 E(NOE )=12.954 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1724.310 E(kin)=819.927 temperature=1022.568 | | Etotal =904.382 grad(E)=101.307 E(BOND)=328.618 E(ANGL)=415.300 | | E(IMPR)=100.980 E(VDW )=18.448 E(CDIH)=12.951 E(NOE )=28.084 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1709.511 E(kin)=795.615 temperature=992.247 | | Etotal =913.896 grad(E)=102.914 E(BOND)=330.484 E(ANGL)=420.550 | | E(IMPR)=104.648 E(VDW )=16.340 E(CDIH)=13.790 E(NOE )=28.085 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1693.326 E(kin)=791.034 temperature=986.534 | | Etotal =902.292 grad(E)=101.683 E(BOND)=310.217 E(ANGL)=427.199 | | E(IMPR)=104.987 E(VDW )=16.068 E(CDIH)=14.458 E(NOE )=29.362 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1686.197 E(kin)=772.433 temperature=963.335 | | Etotal =913.764 grad(E)=99.035 E(BOND)=287.826 E(ANGL)=428.082 | | E(IMPR)=138.496 E(VDW )=15.433 E(CDIH)=23.492 E(NOE )=20.435 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1710.580 E(kin)=783.807 temperature=977.521 | | Etotal =926.774 grad(E)=105.906 E(BOND)=335.472 E(ANGL)=421.392 | | E(IMPR)=114.511 E(VDW )=16.271 E(CDIH)=18.631 E(NOE )=20.497 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1689.713 E(kin)=791.038 temperature=986.539 | | Etotal =898.675 grad(E)=99.216 E(BOND)=301.728 E(ANGL)=434.702 | | E(IMPR)=110.627 E(VDW )=15.117 E(CDIH)=19.081 E(NOE )=17.420 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1731.546 E(kin)=802.827 temperature=1001.242 | | Etotal =928.719 grad(E)=100.871 E(BOND)=302.789 E(ANGL)=451.396 | | E(IMPR)=111.136 E(VDW )=15.867 E(CDIH)=20.640 E(NOE )=26.890 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1732.416 E(kin)=765.248 temperature=954.375 | | Etotal =967.168 grad(E)=108.104 E(BOND)=324.305 E(ANGL)=459.702 | | E(IMPR)=120.771 E(VDW )=16.707 E(CDIH)=16.880 E(NOE )=28.803 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1691.392 E(kin)=834.671 temperature=1040.956 | | Etotal =856.721 grad(E)=99.516 E(BOND)=343.601 E(ANGL)=361.064 | | E(IMPR)=99.117 E(VDW )=19.386 E(CDIH)=14.952 E(NOE )=18.601 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1701.373 E(kin)=785.660 temperature=979.831 | | Etotal =915.713 grad(E)=102.510 E(BOND)=346.401 E(ANGL)=416.821 | | E(IMPR)=98.299 E(VDW )=20.380 E(CDIH)=18.974 E(NOE )=14.838 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1697.956 E(kin)=787.949 temperature=982.686 | | Etotal =910.007 grad(E)=101.547 E(BOND)=297.886 E(ANGL)=446.116 | | E(IMPR)=109.223 E(VDW )=22.714 E(CDIH)=15.455 E(NOE )=18.614 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1718.168 E(kin)=758.394 temperature=945.827 | | Etotal =959.774 grad(E)=102.233 E(BOND)=331.565 E(ANGL)=475.785 | | E(IMPR)=101.149 E(VDW )=25.856 E(CDIH)=10.917 E(NOE )=14.501 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1691.809 E(kin)=827.287 temperature=1031.747 | | Etotal =864.521 grad(E)=96.559 E(BOND)=292.005 E(ANGL)=412.708 | | E(IMPR)=100.534 E(VDW )=26.972 E(CDIH)=11.481 E(NOE )=20.821 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1675.301 E(kin)=816.913 temperature=1018.809 | | Etotal =858.388 grad(E)=95.231 E(BOND)=294.641 E(ANGL)=383.939 | | E(IMPR)=115.303 E(VDW )=25.194 E(CDIH)=12.372 E(NOE )=26.939 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1671.426 E(kin)=811.960 temperature=1012.632 | | Etotal =859.466 grad(E)=95.873 E(BOND)=270.698 E(ANGL)=419.440 | | E(IMPR)=111.464 E(VDW )=23.087 E(CDIH)=10.948 E(NOE )=23.829 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1680.230 E(kin)=729.614 temperature=909.934 | | Etotal =950.617 grad(E)=100.864 E(BOND)=341.511 E(ANGL)=424.085 | | E(IMPR)=126.087 E(VDW )=20.885 E(CDIH)=12.013 E(NOE )=26.036 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1694.045 E(kin)=824.968 temperature=1028.854 | | Etotal =869.077 grad(E)=99.150 E(BOND)=297.170 E(ANGL)=407.943 | | E(IMPR)=104.506 E(VDW )=19.332 E(CDIH)=8.812 E(NOE )=31.312 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1713.127 E(kin)=808.092 temperature=1007.808 | | Etotal =905.035 grad(E)=98.365 E(BOND)=291.626 E(ANGL)=437.734 | | E(IMPR)=122.883 E(VDW )=18.935 E(CDIH)=11.797 E(NOE )=22.061 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1687.282 E(kin)=808.354 temperature=1008.134 | | Etotal =878.928 grad(E)=96.294 E(BOND)=273.660 E(ANGL)=456.101 | | E(IMPR)=98.867 E(VDW )=17.942 E(CDIH)=10.734 E(NOE )=21.624 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1697.204 E(kin)=803.349 temperature=1001.893 | | Etotal =893.855 grad(E)=100.959 E(BOND)=302.999 E(ANGL)=437.783 | | E(IMPR)=97.489 E(VDW )=18.294 E(CDIH)=11.943 E(NOE )=25.347 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1676.286 E(kin)=815.983 temperature=1017.648 | | Etotal =860.303 grad(E)=94.983 E(BOND)=325.192 E(ANGL)=375.036 | | E(IMPR)=98.584 E(VDW )=19.031 E(CDIH)=9.282 E(NOE )=33.179 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1696.962 E(kin)=810.674 temperature=1011.027 | | Etotal =886.288 grad(E)=96.803 E(BOND)=302.870 E(ANGL)=400.798 | | E(IMPR)=123.495 E(VDW )=19.686 E(CDIH)=13.797 E(NOE )=25.642 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1686.317 E(kin)=829.027 temperature=1033.916 | | Etotal =857.291 grad(E)=98.745 E(BOND)=294.381 E(ANGL)=391.824 | | E(IMPR)=107.229 E(VDW )=18.978 E(CDIH)=23.531 E(NOE )=21.347 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1691.599 E(kin)=803.950 temperature=1002.642 | | Etotal =887.649 grad(E)=101.473 E(BOND)=331.802 E(ANGL)=399.682 | | E(IMPR)=96.454 E(VDW )=16.889 E(CDIH)=22.729 E(NOE )=20.092 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1691.341 E(kin)=818.413 temperature=1020.679 | | Etotal =872.928 grad(E)=101.155 E(BOND)=303.824 E(ANGL)=408.341 | | E(IMPR)=104.099 E(VDW )=15.197 E(CDIH)=15.416 E(NOE )=26.051 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1714.098 E(kin)=833.883 temperature=1039.973 | | Etotal =880.215 grad(E)=99.910 E(BOND)=320.311 E(ANGL)=393.331 | | E(IMPR)=106.902 E(VDW )=14.135 E(CDIH)=11.301 E(NOE )=34.234 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1722.839 E(kin)=811.743 temperature=1012.361 | | Etotal =911.096 grad(E)=104.441 E(BOND)=302.126 E(ANGL)=421.271 | | E(IMPR)=120.804 E(VDW )=13.685 E(CDIH)=15.607 E(NOE )=37.603 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1701.489 E(kin)=824.584 temperature=1028.376 | | Etotal =876.904 grad(E)=101.935 E(BOND)=308.343 E(ANGL)=379.155 | | E(IMPR)=121.915 E(VDW )=14.965 E(CDIH)=18.711 E(NOE )=33.815 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1708.667 E(kin)=787.310 temperature=981.889 | | Etotal =921.357 grad(E)=104.918 E(BOND)=283.321 E(ANGL)=471.391 | | E(IMPR)=111.207 E(VDW )=15.389 E(CDIH)=19.565 E(NOE )=20.484 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1717.123 E(kin)=771.073 temperature=961.640 | | Etotal =946.050 grad(E)=104.904 E(BOND)=337.353 E(ANGL)=441.661 | | E(IMPR)=113.919 E(VDW )=16.804 E(CDIH)=12.739 E(NOE )=23.573 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1707.074 E(kin)=855.568 temperature=1067.017 | | Etotal =851.506 grad(E)=95.448 E(BOND)=277.231 E(ANGL)=401.508 | | E(IMPR)=112.349 E(VDW )=19.306 E(CDIH)=17.143 E(NOE )=23.969 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1696.884 E(kin)=804.529 temperature=1003.364 | | Etotal =892.355 grad(E)=95.077 E(BOND)=312.409 E(ANGL)=412.956 | | E(IMPR)=107.148 E(VDW )=20.342 E(CDIH)=18.718 E(NOE )=20.782 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1718.126 E(kin)=810.506 temperature=1010.818 | | Etotal =907.621 grad(E)=105.529 E(BOND)=308.989 E(ANGL)=418.579 | | E(IMPR)=122.936 E(VDW )=20.786 E(CDIH)=16.108 E(NOE )=20.222 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1702.849 E(kin)=842.388 temperature=1050.580 | | Etotal =860.461 grad(E)=96.939 E(BOND)=236.829 E(ANGL)=439.424 | | E(IMPR)=113.595 E(VDW )=20.504 E(CDIH)=19.682 E(NOE )=30.427 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1730.002 E(kin)=794.700 temperature=991.106 | | Etotal =935.302 grad(E)=104.433 E(BOND)=335.207 E(ANGL)=431.492 | | E(IMPR)=104.423 E(VDW )=21.029 E(CDIH)=14.864 E(NOE )=28.287 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1700.064 E(kin)=826.199 temperature=1030.389 | | Etotal =873.865 grad(E)=98.704 E(BOND)=329.564 E(ANGL)=379.590 | | E(IMPR)=111.923 E(VDW )=22.452 E(CDIH)=16.828 E(NOE )=13.508 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1717.954 E(kin)=776.284 temperature=968.139 | | Etotal =941.670 grad(E)=103.682 E(BOND)=322.922 E(ANGL)=417.193 | | E(IMPR)=137.681 E(VDW )=24.059 E(CDIH)=17.866 E(NOE )=21.949 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1709.484 E(kin)=838.815 temperature=1046.124 | | Etotal =870.669 grad(E)=97.128 E(BOND)=262.469 E(ANGL)=426.841 | | E(IMPR)=119.431 E(VDW )=21.477 E(CDIH)=17.748 E(NOE )=22.703 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1700.906 E(kin)=821.226 temperature=1024.187 | | Etotal =879.680 grad(E)=99.359 E(BOND)=301.104 E(ANGL)=417.039 | | E(IMPR)=101.853 E(VDW )=20.434 E(CDIH)=11.038 E(NOE )=28.211 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1741.846 E(kin)=789.170 temperature=984.209 | | Etotal =952.676 grad(E)=100.027 E(BOND)=338.694 E(ANGL)=422.536 | | E(IMPR)=129.180 E(VDW )=19.927 E(CDIH)=14.491 E(NOE )=27.848 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1722.749 E(kin)=827.318 temperature=1031.785 | | Etotal =895.431 grad(E)=102.011 E(BOND)=290.001 E(ANGL)=428.216 | | E(IMPR)=117.209 E(VDW )=19.481 E(CDIH)=20.849 E(NOE )=19.675 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1691.576 E(kin)=841.357 temperature=1049.294 | | Etotal =850.219 grad(E)=99.035 E(BOND)=296.176 E(ANGL)=384.162 | | E(IMPR)=124.038 E(VDW )=18.583 E(CDIH)=15.725 E(NOE )=11.536 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1717.251 E(kin)=745.245 temperature=929.428 | | Etotal =972.006 grad(E)=111.254 E(BOND)=345.091 E(ANGL)=453.741 | | E(IMPR)=119.843 E(VDW )=19.081 E(CDIH)=18.082 E(NOE )=16.168 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1695.773 E(kin)=850.187 temperature=1060.306 | | Etotal =845.586 grad(E)=100.811 E(BOND)=284.228 E(ANGL)=379.676 | | E(IMPR)=126.387 E(VDW )=19.363 E(CDIH)=13.650 E(NOE )=22.282 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1702.214 E(kin)=783.222 temperature=976.791 | | Etotal =918.992 grad(E)=103.054 E(BOND)=340.043 E(ANGL)=404.525 | | E(IMPR)=118.210 E(VDW )=18.173 E(CDIH)=15.390 E(NOE )=22.651 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1677.170 E(kin)=853.520 temperature=1064.463 | | Etotal =823.651 grad(E)=95.811 E(BOND)=281.669 E(ANGL)=383.328 | | E(IMPR)=103.012 E(VDW )=17.607 E(CDIH)=18.563 E(NOE )=19.471 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1712.359 E(kin)=766.607 temperature=956.070 | | Etotal =945.753 grad(E)=103.472 E(BOND)=332.453 E(ANGL)=466.163 | | E(IMPR)=95.772 E(VDW )=17.478 E(CDIH)=19.200 E(NOE )=14.686 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1715.717 E(kin)=817.221 temperature=1019.192 | | Etotal =898.496 grad(E)=102.064 E(BOND)=307.598 E(ANGL)=419.861 | | E(IMPR)=109.074 E(VDW )=17.496 E(CDIH)=24.733 E(NOE )=19.735 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1699.693 E(kin)=844.995 temperature=1053.832 | | Etotal =854.698 grad(E)=93.314 E(BOND)=266.295 E(ANGL)=413.688 | | E(IMPR)=105.973 E(VDW )=17.048 E(CDIH)=30.837 E(NOE )=20.859 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1720.086 E(kin)=810.920 temperature=1011.335 | | Etotal =909.166 grad(E)=99.907 E(BOND)=279.043 E(ANGL)=449.586 | | E(IMPR)=105.093 E(VDW )=17.172 E(CDIH)=29.927 E(NOE )=28.345 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1715.548 E(kin)=821.415 temperature=1024.423 | | Etotal =894.134 grad(E)=106.576 E(BOND)=283.270 E(ANGL)=438.322 | | E(IMPR)=124.210 E(VDW )=16.831 E(CDIH)=15.308 E(NOE )=16.192 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1708.542 E(kin)=777.487 temperature=969.639 | | Etotal =931.055 grad(E)=103.937 E(BOND)=318.249 E(ANGL)=449.415 | | E(IMPR)=116.668 E(VDW )=17.499 E(CDIH)=11.352 E(NOE )=17.872 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1689.028 E(kin)=788.742 temperature=983.676 | | Etotal =900.286 grad(E)=103.723 E(BOND)=270.634 E(ANGL)=458.751 | | E(IMPR)=126.523 E(VDW )=17.046 E(CDIH)=7.990 E(NOE )=19.342 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1702.942 E(kin)=786.619 temperature=981.028 | | Etotal =916.323 grad(E)=105.459 E(BOND)=325.080 E(ANGL)=428.718 | | E(IMPR)=111.749 E(VDW )=16.965 E(CDIH)=11.143 E(NOE )=22.669 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1692.634 E(kin)=734.435 temperature=915.947 | | Etotal =958.198 grad(E)=102.765 E(BOND)=324.962 E(ANGL)=455.310 | | E(IMPR)=120.526 E(VDW )=15.488 E(CDIH)=16.960 E(NOE )=24.951 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1707.311 E(kin)=741.174 temperature=924.351 | | Etotal =966.138 grad(E)=108.202 E(BOND)=348.009 E(ANGL)=437.770 | | E(IMPR)=129.453 E(VDW )=13.589 E(CDIH)=19.339 E(NOE )=17.978 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1687.689 E(kin)=806.595 temperature=1005.940 | | Etotal =881.095 grad(E)=99.809 E(BOND)=306.260 E(ANGL)=413.406 | | E(IMPR)=106.275 E(VDW )=13.660 E(CDIH)=15.721 E(NOE )=25.772 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1694.368 E(kin)=789.726 temperature=984.902 | | Etotal =904.642 grad(E)=101.499 E(BOND)=333.060 E(ANGL)=395.158 | | E(IMPR)=123.010 E(VDW )=13.546 E(CDIH)=16.296 E(NOE )=23.571 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1698.440 E(kin)=826.194 temperature=1030.384 | | Etotal =872.246 grad(E)=96.142 E(BOND)=304.863 E(ANGL)=415.001 | | E(IMPR)=89.553 E(VDW )=13.770 E(CDIH)=12.658 E(NOE )=36.399 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1695.508 E(kin)=829.930 temperature=1035.043 | | Etotal =865.578 grad(E)=98.064 E(BOND)=280.433 E(ANGL)=437.713 | | E(IMPR)=106.386 E(VDW )=14.659 E(CDIH)=9.487 E(NOE )=16.900 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1706.077 E(kin)=786.488 temperature=980.864 | | Etotal =919.589 grad(E)=101.944 E(BOND)=340.870 E(ANGL)=413.912 | | E(IMPR)=116.385 E(VDW )=14.019 E(CDIH)=11.221 E(NOE )=23.183 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2165.321 E(kin)=801.474 temperature=999.555 | | Etotal =1363.847 grad(E)=110.016 E(BOND)=310.791 E(ANGL)=422.939 | | E(IMPR)=115.017 E(VDW )=8.050 E(CDIH)=478.059 E(NOE )=28.991 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1601.668 E(kin)=784.779 temperature=978.733 | | Etotal =816.889 grad(E)=90.761 E(BOND)=234.835 E(ANGL)=381.939 | | E(IMPR)=111.127 E(VDW )=18.399 E(CDIH)=16.834 E(NOE )=53.754 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03025 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1608.136 E(kin)=784.779 temperature=978.733 | | Etotal =823.357 grad(E)=90.765 E(BOND)=234.835 E(ANGL)=381.939 | | E(IMPR)=111.127 E(VDW )=24.867 E(CDIH)=16.834 E(NOE )=53.754 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1556.755 E(kin)=724.144 temperature=903.112 | | Etotal =832.611 grad(E)=90.103 E(BOND)=241.197 E(ANGL)=390.194 | | E(IMPR)=102.481 E(VDW )=16.802 E(CDIH)=27.348 E(NOE )=54.590 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00346 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1562.398 E(kin)=724.144 temperature=903.112 | | Etotal =838.254 grad(E)=90.102 E(BOND)=241.197 E(ANGL)=390.194 | | E(IMPR)=102.481 E(VDW )=22.444 E(CDIH)=27.348 E(NOE )=54.590 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1458.762 E(kin)=684.612 temperature=853.810 | | Etotal =774.150 grad(E)=93.260 E(BOND)=245.744 E(ANGL)=358.152 | | E(IMPR)=89.777 E(VDW )=17.945 E(CDIH)=30.316 E(NOE )=32.216 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00448 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1464.691 E(kin)=684.612 temperature=853.810 | | Etotal =780.080 grad(E)=93.264 E(BOND)=245.744 E(ANGL)=358.152 | | E(IMPR)=89.777 E(VDW )=23.874 E(CDIH)=30.316 E(NOE )=32.216 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1411.580 E(kin)=633.801 temperature=790.441 | | Etotal =777.779 grad(E)=88.305 E(BOND)=219.919 E(ANGL)=345.832 | | E(IMPR)=91.297 E(VDW )=24.807 E(CDIH)=55.647 E(NOE )=40.277 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988052 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1419.803 E(kin)=633.801 temperature=790.441 | | Etotal =786.002 grad(E)=88.311 E(BOND)=219.919 E(ANGL)=345.832 | | E(IMPR)=91.297 E(VDW )=33.029 E(CDIH)=55.647 E(NOE )=40.277 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1350.283 E(kin)=601.918 temperature=750.679 | | Etotal =748.365 grad(E)=85.253 E(BOND)=225.695 E(ANGL)=341.415 | | E(IMPR)=74.311 E(VDW )=25.646 E(CDIH)=16.804 E(NOE )=64.496 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00091 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1358.574 E(kin)=601.918 temperature=750.679 | | Etotal =756.656 grad(E)=85.255 E(BOND)=225.695 E(ANGL)=341.415 | | E(IMPR)=74.311 E(VDW )=33.937 E(CDIH)=16.804 E(NOE )=64.496 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1254.365 E(kin)=534.495 temperature=666.592 | | Etotal =719.871 grad(E)=84.301 E(BOND)=228.677 E(ANGL)=295.097 | | E(IMPR)=73.876 E(VDW )=28.465 E(CDIH)=38.001 E(NOE )=55.755 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952274 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1263.144 E(kin)=534.495 temperature=666.592 | | Etotal =728.650 grad(E)=84.304 E(BOND)=228.677 E(ANGL)=295.097 | | E(IMPR)=73.876 E(VDW )=37.244 E(CDIH)=38.001 E(NOE )=55.755 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1162.663 E(kin)=523.763 temperature=653.208 | | Etotal =638.900 grad(E)=82.391 E(BOND)=189.547 E(ANGL)=280.316 | | E(IMPR)=61.251 E(VDW )=23.236 E(CDIH)=14.615 E(NOE )=69.935 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00494 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1168.787 E(kin)=523.763 temperature=653.208 | | Etotal =645.024 grad(E)=82.395 E(BOND)=189.547 E(ANGL)=280.316 | | E(IMPR)=61.251 E(VDW )=29.360 E(CDIH)=14.615 E(NOE )=69.935 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1108.151 E(kin)=474.519 temperature=591.794 | | Etotal =633.632 grad(E)=77.842 E(BOND)=161.618 E(ANGL)=282.433 | | E(IMPR)=77.985 E(VDW )=23.128 E(CDIH)=6.998 E(NOE )=81.470 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986323 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1114.275 E(kin)=474.519 temperature=591.794 | | Etotal =639.756 grad(E)=77.860 E(BOND)=161.618 E(ANGL)=282.433 | | E(IMPR)=77.985 E(VDW )=29.251 E(CDIH)=6.998 E(NOE )=81.470 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1014.010 E(kin)=447.864 temperature=558.552 | | Etotal =566.145 grad(E)=71.264 E(BOND)=154.414 E(ANGL)=243.714 | | E(IMPR)=66.426 E(VDW )=31.714 E(CDIH)=13.020 E(NOE )=56.857 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01555 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1022.014 E(kin)=447.864 temperature=558.552 | | Etotal =574.150 grad(E)=71.283 E(BOND)=154.414 E(ANGL)=243.714 | | E(IMPR)=66.426 E(VDW )=39.719 E(CDIH)=13.020 E(NOE )=56.857 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=923.575 E(kin)=404.101 temperature=503.972 | | Etotal =519.474 grad(E)=70.366 E(BOND)=151.448 E(ANGL)=212.826 | | E(IMPR)=50.827 E(VDW )=34.427 E(CDIH)=20.148 E(NOE )=49.798 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00794 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=932.222 E(kin)=404.101 temperature=503.972 | | Etotal =528.121 grad(E)=70.375 E(BOND)=151.448 E(ANGL)=212.826 | | E(IMPR)=50.827 E(VDW )=43.074 E(CDIH)=20.148 E(NOE )=49.798 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=848.853 E(kin)=350.119 temperature=436.649 | | Etotal =498.734 grad(E)=66.984 E(BOND)=116.789 E(ANGL)=221.404 | | E(IMPR)=52.030 E(VDW )=39.325 E(CDIH)=21.373 E(NOE )=47.813 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970330 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=858.478 E(kin)=350.119 temperature=436.649 | | Etotal =508.359 grad(E)=67.018 E(BOND)=116.789 E(ANGL)=221.404 | | E(IMPR)=52.030 E(VDW )=48.950 E(CDIH)=21.373 E(NOE )=47.813 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=755.260 E(kin)=342.238 temperature=426.821 | | Etotal =413.022 grad(E)=61.656 E(BOND)=111.583 E(ANGL)=153.879 | | E(IMPR)=45.485 E(VDW )=30.387 E(CDIH)=14.565 E(NOE )=57.124 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06705 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=760.745 E(kin)=342.238 temperature=426.821 | | Etotal =418.507 grad(E)=61.684 E(BOND)=111.583 E(ANGL)=153.879 | | E(IMPR)=45.485 E(VDW )=35.872 E(CDIH)=14.565 E(NOE )=57.124 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=679.842 E(kin)=270.706 temperature=337.609 | | Etotal =409.136 grad(E)=59.821 E(BOND)=100.427 E(ANGL)=168.578 | | E(IMPR)=42.640 E(VDW )=28.261 E(CDIH)=23.452 E(NOE )=45.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.964598 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=683.452 E(kin)=270.706 temperature=337.609 | | Etotal =412.746 grad(E)=59.824 E(BOND)=100.427 E(ANGL)=168.578 | | E(IMPR)=42.640 E(VDW )=31.872 E(CDIH)=23.452 E(NOE )=45.778 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=601.440 E(kin)=224.570 temperature=280.071 | | Etotal =376.870 grad(E)=55.681 E(BOND)=96.702 E(ANGL)=147.551 | | E(IMPR)=41.635 E(VDW )=20.685 E(CDIH)=16.863 E(NOE )=53.434 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.933571 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=603.489 E(kin)=224.570 temperature=280.071 | | Etotal =378.919 grad(E)=55.686 E(BOND)=96.702 E(ANGL)=147.551 | | E(IMPR)=41.635 E(VDW )=22.734 E(CDIH)=16.863 E(NOE )=53.434 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.207 E(kin)=196.081 temperature=244.541 | | Etotal =321.126 grad(E)=49.420 E(BOND)=71.722 E(ANGL)=126.273 | | E(IMPR)=32.753 E(VDW )=19.902 E(CDIH)=19.843 E(NOE )=50.632 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978164 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=518.513 E(kin)=196.081 temperature=244.541 | | Etotal =322.432 grad(E)=49.413 E(BOND)=71.722 E(ANGL)=126.273 | | E(IMPR)=32.753 E(VDW )=21.208 E(CDIH)=19.843 E(NOE )=50.632 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=430.535 E(kin)=157.499 temperature=196.424 | | Etotal =273.035 grad(E)=46.707 E(BOND)=66.751 E(ANGL)=89.781 | | E(IMPR)=24.532 E(VDW )=10.373 E(CDIH)=8.480 E(NOE )=73.119 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982121 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=429.865 E(kin)=157.499 temperature=196.424 | | Etotal =272.366 grad(E)=46.693 E(BOND)=66.751 E(ANGL)=89.781 | | E(IMPR)=24.532 E(VDW )=9.703 E(CDIH)=8.480 E(NOE )=73.119 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=354.311 E(kin)=120.090 temperature=149.769 | | Etotal =234.222 grad(E)=40.666 E(BOND)=50.239 E(ANGL)=79.289 | | E(IMPR)=18.901 E(VDW )=10.858 E(CDIH)=13.174 E(NOE )=61.761 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998461 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=352.704 E(kin)=120.090 temperature=149.769 | | Etotal =232.614 grad(E)=40.663 E(BOND)=50.239 E(ANGL)=79.289 | | E(IMPR)=18.901 E(VDW )=9.250 E(CDIH)=13.174 E(NOE )=61.761 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=265.409 E(kin)=77.456 temperature=96.599 | | Etotal =187.953 grad(E)=33.019 E(BOND)=41.368 E(ANGL)=54.013 | | E(IMPR)=11.115 E(VDW )=4.282 E(CDIH)=13.424 E(NOE )=63.751 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965991 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =132.316 grad(E)=3.406 E(BOND)=5.062 E(ANGL)=22.075 | | E(IMPR)=3.504 E(VDW )=29.334 E(CDIH)=10.914 E(NOE )=61.427 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =127.100 grad(E)=2.006 E(BOND)=4.749 E(ANGL)=22.447 | | E(IMPR)=3.228 E(VDW )=25.328 E(CDIH)=12.064 E(NOE )=59.283 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =124.421 grad(E)=1.926 E(BOND)=4.406 E(ANGL)=23.619 | | E(IMPR)=3.076 E(VDW )=23.778 E(CDIH)=11.748 E(NOE )=57.795 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =122.272 grad(E)=1.330 E(BOND)=3.904 E(ANGL)=24.094 | | E(IMPR)=3.126 E(VDW )=22.386 E(CDIH)=11.080 E(NOE )=57.681 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =120.514 grad(E)=1.462 E(BOND)=4.508 E(ANGL)=23.215 | | E(IMPR)=3.278 E(VDW )=21.789 E(CDIH)=10.292 E(NOE )=57.433 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =118.879 grad(E)=1.415 E(BOND)=4.373 E(ANGL)=22.414 | | E(IMPR)=3.387 E(VDW )=20.671 E(CDIH)=10.327 E(NOE )=57.708 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =117.604 grad(E)=1.014 E(BOND)=3.997 E(ANGL)=21.699 | | E(IMPR)=3.220 E(VDW )=19.699 E(CDIH)=11.383 E(NOE )=57.605 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =116.942 grad(E)=0.611 E(BOND)=3.737 E(ANGL)=20.490 | | E(IMPR)=3.234 E(VDW )=19.850 E(CDIH)=11.950 E(NOE )=57.680 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =116.459 grad(E)=0.706 E(BOND)=3.573 E(ANGL)=20.356 | | E(IMPR)=3.223 E(VDW )=19.210 E(CDIH)=11.575 E(NOE )=58.523 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =116.116 grad(E)=0.830 E(BOND)=3.659 E(ANGL)=20.144 | | E(IMPR)=3.165 E(VDW )=18.962 E(CDIH)=11.355 E(NOE )=58.831 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0001 ----------------------- | Etotal =115.554 grad(E)=0.832 E(BOND)=3.801 E(ANGL)=20.175 | | E(IMPR)=3.220 E(VDW )=18.820 E(CDIH)=11.284 E(NOE )=58.253 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =115.220 grad(E)=0.522 E(BOND)=3.781 E(ANGL)=20.240 | | E(IMPR)=3.253 E(VDW )=18.492 E(CDIH)=11.004 E(NOE )=58.451 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.745 grad(E)=0.849 E(BOND)=3.701 E(ANGL)=20.483 | | E(IMPR)=3.175 E(VDW )=17.557 E(CDIH)=10.635 E(NOE )=59.193 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =114.040 grad(E)=0.957 E(BOND)=3.625 E(ANGL)=20.491 | | E(IMPR)=3.292 E(VDW )=16.753 E(CDIH)=10.696 E(NOE )=59.183 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.538 grad(E)=0.693 E(BOND)=3.638 E(ANGL)=20.589 | | E(IMPR)=3.151 E(VDW )=16.105 E(CDIH)=10.552 E(NOE )=59.503 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.073 grad(E)=0.657 E(BOND)=3.645 E(ANGL)=20.179 | | E(IMPR)=3.257 E(VDW )=16.051 E(CDIH)=10.280 E(NOE )=59.660 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =112.800 grad(E)=0.603 E(BOND)=3.734 E(ANGL)=20.068 | | E(IMPR)=3.172 E(VDW )=15.790 E(CDIH)=10.332 E(NOE )=59.704 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =112.465 grad(E)=0.508 E(BOND)=3.541 E(ANGL)=20.077 | | E(IMPR)=3.181 E(VDW )=15.225 E(CDIH)=10.301 E(NOE )=60.141 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =112.284 grad(E)=0.390 E(BOND)=3.530 E(ANGL)=20.199 | | E(IMPR)=3.154 E(VDW )=15.152 E(CDIH)=10.217 E(NOE )=60.033 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.127 grad(E)=0.449 E(BOND)=3.573 E(ANGL)=20.153 | | E(IMPR)=3.219 E(VDW )=15.170 E(CDIH)=10.222 E(NOE )=59.791 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =111.967 grad(E)=0.408 E(BOND)=3.565 E(ANGL)=20.107 | | E(IMPR)=3.221 E(VDW )=15.102 E(CDIH)=10.199 E(NOE )=59.773 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =111.800 grad(E)=0.437 E(BOND)=3.571 E(ANGL)=20.114 | | E(IMPR)=3.216 E(VDW )=15.010 E(CDIH)=10.105 E(NOE )=59.785 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.502 grad(E)=0.476 E(BOND)=3.555 E(ANGL)=20.107 | | E(IMPR)=3.169 E(VDW )=14.751 E(CDIH)=10.375 E(NOE )=59.545 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =111.319 grad(E)=0.565 E(BOND)=3.473 E(ANGL)=20.119 | | E(IMPR)=3.182 E(VDW )=14.712 E(CDIH)=10.409 E(NOE )=59.424 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =111.126 grad(E)=0.605 E(BOND)=3.517 E(ANGL)=20.035 | | E(IMPR)=3.259 E(VDW )=14.763 E(CDIH)=10.370 E(NOE )=59.181 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =110.912 grad(E)=0.507 E(BOND)=3.438 E(ANGL)=19.668 | | E(IMPR)=3.148 E(VDW )=14.827 E(CDIH)=10.387 E(NOE )=59.445 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.796 grad(E)=0.292 E(BOND)=3.396 E(ANGL)=19.553 | | E(IMPR)=3.157 E(VDW )=14.776 E(CDIH)=10.323 E(NOE )=59.590 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.721 grad(E)=0.349 E(BOND)=3.417 E(ANGL)=19.660 | | E(IMPR)=3.158 E(VDW )=14.788 E(CDIH)=10.327 E(NOE )=59.371 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.664 grad(E)=0.265 E(BOND)=3.375 E(ANGL)=19.679 | | E(IMPR)=3.148 E(VDW )=14.702 E(CDIH)=10.373 E(NOE )=59.388 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.592 grad(E)=0.382 E(BOND)=3.453 E(ANGL)=19.613 | | E(IMPR)=3.154 E(VDW )=14.669 E(CDIH)=10.309 E(NOE )=59.394 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.496 grad(E)=0.330 E(BOND)=3.449 E(ANGL)=19.589 | | E(IMPR)=3.192 E(VDW )=14.859 E(CDIH)=10.171 E(NOE )=59.236 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.402 grad(E)=0.459 E(BOND)=3.409 E(ANGL)=19.664 | | E(IMPR)=3.173 E(VDW )=14.871 E(CDIH)=10.225 E(NOE )=59.061 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =110.299 grad(E)=0.371 E(BOND)=3.374 E(ANGL)=19.571 | | E(IMPR)=3.169 E(VDW )=14.975 E(CDIH)=10.296 E(NOE )=58.914 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.209 grad(E)=0.313 E(BOND)=3.388 E(ANGL)=19.694 | | E(IMPR)=3.178 E(VDW )=14.932 E(CDIH)=10.216 E(NOE )=58.801 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =110.161 grad(E)=0.195 E(BOND)=3.339 E(ANGL)=19.635 | | E(IMPR)=3.171 E(VDW )=15.005 E(CDIH)=10.204 E(NOE )=58.808 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.114 grad(E)=0.327 E(BOND)=3.372 E(ANGL)=19.581 | | E(IMPR)=3.154 E(VDW )=15.054 E(CDIH)=10.300 E(NOE )=58.653 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =110.056 grad(E)=0.291 E(BOND)=3.411 E(ANGL)=19.585 | | E(IMPR)=3.166 E(VDW )=15.081 E(CDIH)=10.398 E(NOE )=58.414 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =110.008 grad(E)=0.196 E(BOND)=3.378 E(ANGL)=19.607 | | E(IMPR)=3.120 E(VDW )=15.064 E(CDIH)=10.496 E(NOE )=58.344 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =109.961 grad(E)=0.248 E(BOND)=3.355 E(ANGL)=19.550 | | E(IMPR)=3.119 E(VDW )=15.046 E(CDIH)=10.527 E(NOE )=58.364 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.899 grad(E)=0.279 E(BOND)=3.316 E(ANGL)=19.499 | | E(IMPR)=3.076 E(VDW )=15.013 E(CDIH)=10.511 E(NOE )=58.485 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.130 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.130 E(NOE)= 43.979 NOEPRI: RMS diff. = 0.086, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.086, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.859484E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.255 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.810 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.210 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.552 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.681 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.68112 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.349157E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.508 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.508048 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.376 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.375784 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_3.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_3.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 4.00000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.190837089E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.11195 0.05458 0.27896 ang. mom. [amu A/ps] : 10281.59221 -28613.48459 -25346.89742 kin. ener. [Kcal/mol] : 3.00029 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1577.246 E(kin)=797.717 temperature=994.869 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1993.404 E(kin)=793.339 temperature=989.408 | | Etotal =1200.065 grad(E)=58.566 E(BOND)=227.846 E(ANGL)=380.969 | | E(IMPR)=118.082 E(VDW )=10.476 E(CDIH)=140.246 E(NOE )=322.446 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1878.914 E(kin)=842.586 temperature=1050.827 | | Etotal =1036.328 grad(E)=55.925 E(BOND)=202.640 E(ANGL)=374.968 | | E(IMPR)=88.822 E(VDW )=14.750 E(CDIH)=112.741 E(NOE )=242.406 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1796.497 E(kin)=777.628 temperature=969.815 | | Etotal =1018.869 grad(E)=56.908 E(BOND)=208.236 E(ANGL)=395.515 | | E(IMPR)=94.478 E(VDW )=15.385 E(CDIH)=94.902 E(NOE )=210.353 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1719.174 E(kin)=783.661 temperature=977.338 | | Etotal =935.513 grad(E)=54.519 E(BOND)=182.741 E(ANGL)=378.727 | | E(IMPR)=76.059 E(VDW )=16.397 E(CDIH)=91.433 E(NOE )=190.155 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1746.541 E(kin)=824.512 temperature=1028.286 | | Etotal =922.029 grad(E)=55.009 E(BOND)=187.918 E(ANGL)=340.567 | | E(IMPR)=89.549 E(VDW )=15.536 E(CDIH)=104.868 E(NOE )=183.592 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1692.655 E(kin)=824.565 temperature=1028.352 | | Etotal =868.090 grad(E)=53.343 E(BOND)=177.650 E(ANGL)=335.383 | | E(IMPR)=76.653 E(VDW )=18.361 E(CDIH)=93.454 E(NOE )=166.589 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1630.022 E(kin)=818.352 temperature=1020.603 | | Etotal =811.670 grad(E)=53.736 E(BOND)=184.484 E(ANGL)=345.121 | | E(IMPR)=61.723 E(VDW )=18.655 E(CDIH)=89.052 E(NOE )=112.635 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1671.195 E(kin)=793.177 temperature=989.206 | | Etotal =878.018 grad(E)=53.987 E(BOND)=204.660 E(ANGL)=342.907 | | E(IMPR)=92.209 E(VDW )=16.617 E(CDIH)=93.716 E(NOE )=127.908 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1678.651 E(kin)=831.074 temperature=1036.470 | | Etotal =847.577 grad(E)=51.728 E(BOND)=159.015 E(ANGL)=352.485 | | E(IMPR)=95.758 E(VDW )=18.638 E(CDIH)=100.806 E(NOE )=120.875 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1615.256 E(kin)=798.217 temperature=995.493 | | Etotal =817.039 grad(E)=54.083 E(BOND)=190.756 E(ANGL)=313.714 | | E(IMPR)=96.053 E(VDW )=19.885 E(CDIH)=89.882 E(NOE )=106.749 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1568.220 E(kin)=809.725 temperature=1009.844 | | Etotal =758.495 grad(E)=51.379 E(BOND)=190.979 E(ANGL)=366.978 | | E(IMPR)=71.124 E(VDW )=19.989 E(CDIH)=40.466 E(NOE )=68.958 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1561.692 E(kin)=822.030 temperature=1025.191 | | Etotal =739.662 grad(E)=50.173 E(BOND)=160.504 E(ANGL)=366.696 | | E(IMPR)=82.316 E(VDW )=19.522 E(CDIH)=38.477 E(NOE )=72.148 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1553.172 E(kin)=757.559 temperature=944.785 | | Etotal =795.614 grad(E)=53.239 E(BOND)=192.799 E(ANGL)=388.787 | | E(IMPR)=100.055 E(VDW )=17.637 E(CDIH)=40.373 E(NOE )=55.963 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1562.185 E(kin)=802.560 temperature=1000.909 | | Etotal =759.625 grad(E)=52.806 E(BOND)=167.183 E(ANGL)=333.566 | | E(IMPR)=97.070 E(VDW )=16.433 E(CDIH)=80.576 E(NOE )=64.797 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1572.423 E(kin)=794.249 temperature=990.543 | | Etotal =778.174 grad(E)=52.205 E(BOND)=196.669 E(ANGL)=346.164 | | E(IMPR)=89.171 E(VDW )=17.624 E(CDIH)=65.383 E(NOE )=63.162 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1538.946 E(kin)=799.368 temperature=996.928 | | Etotal =739.578 grad(E)=50.700 E(BOND)=162.227 E(ANGL)=366.401 | | E(IMPR)=88.877 E(VDW )=17.118 E(CDIH)=58.438 E(NOE )=46.517 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1546.906 E(kin)=809.510 temperature=1009.577 | | Etotal =737.396 grad(E)=51.389 E(BOND)=167.616 E(ANGL)=316.393 | | E(IMPR)=116.914 E(VDW )=18.295 E(CDIH)=68.556 E(NOE )=49.621 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1537.228 E(kin)=817.119 temperature=1019.065 | | Etotal =720.109 grad(E)=52.115 E(BOND)=192.735 E(ANGL)=339.564 | | E(IMPR)=76.518 E(VDW )=16.952 E(CDIH)=68.151 E(NOE )=26.189 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1513.800 E(kin)=768.480 temperature=958.406 | | Etotal =745.320 grad(E)=55.556 E(BOND)=175.670 E(ANGL)=370.123 | | E(IMPR)=110.484 E(VDW )=17.351 E(CDIH)=44.603 E(NOE )=27.089 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1529.633 E(kin)=801.226 temperature=999.245 | | Etotal =728.407 grad(E)=51.446 E(BOND)=178.529 E(ANGL)=384.015 | | E(IMPR)=85.405 E(VDW )=20.693 E(CDIH)=36.893 E(NOE )=22.871 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1485.716 E(kin)=810.899 temperature=1011.308 | | Etotal =674.817 grad(E)=51.158 E(BOND)=161.592 E(ANGL)=333.077 | | E(IMPR)=78.414 E(VDW )=27.480 E(CDIH)=38.428 E(NOE )=35.826 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1514.002 E(kin)=835.504 temperature=1041.994 | | Etotal =678.498 grad(E)=50.981 E(BOND)=187.438 E(ANGL)=329.441 | | E(IMPR)=62.499 E(VDW )=31.175 E(CDIH)=41.730 E(NOE )=26.215 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1555.491 E(kin)=815.887 temperature=1017.529 | | Etotal =739.604 grad(E)=54.070 E(BOND)=170.326 E(ANGL)=369.743 | | E(IMPR)=67.680 E(VDW )=34.000 E(CDIH)=48.378 E(NOE )=49.477 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1609.044 E(kin)=819.319 temperature=1021.809 | | Etotal =789.726 grad(E)=54.058 E(BOND)=196.352 E(ANGL)=369.444 | | E(IMPR)=102.160 E(VDW )=32.062 E(CDIH)=43.281 E(NOE )=46.427 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1533.742 E(kin)=809.809 temperature=1009.950 | | Etotal =723.933 grad(E)=54.231 E(BOND)=183.220 E(ANGL)=330.732 | | E(IMPR)=76.033 E(VDW )=32.309 E(CDIH)=62.748 E(NOE )=38.892 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1527.204 E(kin)=831.011 temperature=1036.391 | | Etotal =696.192 grad(E)=53.651 E(BOND)=199.878 E(ANGL)=322.032 | | E(IMPR)=77.953 E(VDW )=26.906 E(CDIH)=46.940 E(NOE )=22.483 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1515.221 E(kin)=835.104 temperature=1041.495 | | Etotal =680.118 grad(E)=54.599 E(BOND)=184.903 E(ANGL)=332.642 | | E(IMPR)=81.018 E(VDW )=21.803 E(CDIH)=30.174 E(NOE )=29.578 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1509.781 E(kin)=800.359 temperature=998.164 | | Etotal =709.422 grad(E)=53.149 E(BOND)=174.201 E(ANGL)=370.797 | | E(IMPR)=80.956 E(VDW )=20.595 E(CDIH)=24.819 E(NOE )=38.053 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1494.986 E(kin)=819.335 temperature=1021.829 | | Etotal =675.651 grad(E)=52.722 E(BOND)=187.725 E(ANGL)=325.554 | | E(IMPR)=66.997 E(VDW )=18.884 E(CDIH)=17.574 E(NOE )=58.918 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1493.446 E(kin)=795.152 temperature=991.669 | | Etotal =698.295 grad(E)=56.712 E(BOND)=208.023 E(ANGL)=283.273 | | E(IMPR)=102.871 E(VDW )=18.886 E(CDIH)=28.745 E(NOE )=56.496 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1535.723 E(kin)=777.776 temperature=969.999 | | Etotal =757.947 grad(E)=56.469 E(BOND)=214.506 E(ANGL)=343.808 | | E(IMPR)=81.163 E(VDW )=21.673 E(CDIH)=31.913 E(NOE )=64.884 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1540.332 E(kin)=793.184 temperature=989.215 | | Etotal =747.148 grad(E)=54.325 E(BOND)=186.859 E(ANGL)=352.129 | | E(IMPR)=75.158 E(VDW )=23.345 E(CDIH)=48.595 E(NOE )=61.063 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1548.410 E(kin)=802.572 temperature=1000.923 | | Etotal =745.838 grad(E)=54.613 E(BOND)=191.966 E(ANGL)=330.438 | | E(IMPR)=96.070 E(VDW )=26.056 E(CDIH)=44.528 E(NOE )=56.780 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1580.866 E(kin)=782.615 temperature=976.035 | | Etotal =798.251 grad(E)=57.261 E(BOND)=233.238 E(ANGL)=325.069 | | E(IMPR)=97.447 E(VDW )=29.794 E(CDIH)=48.704 E(NOE )=63.999 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1572.749 E(kin)=819.973 temperature=1022.625 | | Etotal =752.776 grad(E)=54.326 E(BOND)=195.611 E(ANGL)=338.271 | | E(IMPR)=102.607 E(VDW )=34.078 E(CDIH)=51.653 E(NOE )=30.556 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1578.192 E(kin)=791.389 temperature=986.977 | | Etotal =786.802 grad(E)=55.108 E(BOND)=221.579 E(ANGL)=348.680 | | E(IMPR)=95.004 E(VDW )=37.761 E(CDIH)=61.182 E(NOE )=22.596 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1600.973 E(kin)=847.707 temperature=1057.213 | | Etotal =753.267 grad(E)=54.639 E(BOND)=202.342 E(ANGL)=345.447 | | E(IMPR)=82.151 E(VDW )=39.368 E(CDIH)=62.615 E(NOE )=21.344 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1630.301 E(kin)=809.897 temperature=1010.059 | | Etotal =820.404 grad(E)=57.764 E(BOND)=216.824 E(ANGL)=380.711 | | E(IMPR)=96.697 E(VDW )=40.588 E(CDIH)=56.953 E(NOE )=28.630 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1614.634 E(kin)=798.374 temperature=995.688 | | Etotal =816.260 grad(E)=59.099 E(BOND)=197.751 E(ANGL)=396.366 | | E(IMPR)=105.192 E(VDW )=38.365 E(CDIH)=59.054 E(NOE )=19.532 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1536.959 E(kin)=754.496 temperature=940.965 | | Etotal =782.464 grad(E)=57.125 E(BOND)=212.825 E(ANGL)=373.986 | | E(IMPR)=87.584 E(VDW )=37.248 E(CDIH)=46.527 E(NOE )=24.294 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1565.299 E(kin)=802.972 temperature=1001.422 | | Etotal =762.327 grad(E)=58.945 E(BOND)=234.760 E(ANGL)=322.986 | | E(IMPR)=108.298 E(VDW )=38.240 E(CDIH)=45.728 E(NOE )=12.315 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1591.006 E(kin)=769.845 temperature=960.108 | | Etotal =821.162 grad(E)=59.648 E(BOND)=220.720 E(ANGL)=380.745 | | E(IMPR)=97.014 E(VDW )=43.305 E(CDIH)=58.100 E(NOE )=21.277 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1640.558 E(kin)=801.276 temperature=999.307 | | Etotal =839.282 grad(E)=56.346 E(BOND)=224.292 E(ANGL)=387.360 | | E(IMPR)=83.494 E(VDW )=44.759 E(CDIH)=77.588 E(NOE )=21.790 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1663.235 E(kin)=832.648 temperature=1038.433 | | Etotal =830.587 grad(E)=58.593 E(BOND)=229.090 E(ANGL)=413.423 | | E(IMPR)=60.472 E(VDW )=43.803 E(CDIH)=60.553 E(NOE )=23.245 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1587.071 E(kin)=826.126 temperature=1030.299 | | Etotal =760.944 grad(E)=53.207 E(BOND)=194.147 E(ANGL)=361.814 | | E(IMPR)=92.195 E(VDW )=40.901 E(CDIH)=59.669 E(NOE )=12.219 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1603.693 E(kin)=750.165 temperature=935.564 | | Etotal =853.528 grad(E)=61.316 E(BOND)=246.222 E(ANGL)=395.719 | | E(IMPR)=103.230 E(VDW )=37.760 E(CDIH)=52.466 E(NOE )=18.132 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1589.703 E(kin)=832.669 temperature=1038.459 | | Etotal =757.034 grad(E)=57.882 E(BOND)=218.127 E(ANGL)=343.669 | | E(IMPR)=63.699 E(VDW )=33.981 E(CDIH)=64.908 E(NOE )=32.651 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1572.484 E(kin)=776.195 temperature=968.027 | | Etotal =796.289 grad(E)=59.809 E(BOND)=224.961 E(ANGL)=361.361 | | E(IMPR)=93.803 E(VDW )=34.177 E(CDIH)=63.992 E(NOE )=17.995 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1657.924 E(kin)=812.084 temperature=1012.787 | | Etotal =845.840 grad(E)=58.688 E(BOND)=214.260 E(ANGL)=406.791 | | E(IMPR)=99.356 E(VDW )=32.807 E(CDIH)=63.196 E(NOE )=29.430 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1601.528 E(kin)=824.808 temperature=1028.655 | | Etotal =776.721 grad(E)=56.896 E(BOND)=195.981 E(ANGL)=362.230 | | E(IMPR)=93.262 E(VDW )=28.805 E(CDIH)=66.682 E(NOE )=29.760 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1556.917 E(kin)=827.410 temperature=1031.900 | | Etotal =729.507 grad(E)=56.559 E(BOND)=190.551 E(ANGL)=343.298 | | E(IMPR)=91.507 E(VDW )=26.866 E(CDIH)=57.835 E(NOE )=19.448 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1570.138 E(kin)=808.050 temperature=1007.755 | | Etotal =762.088 grad(E)=59.432 E(BOND)=223.405 E(ANGL)=351.147 | | E(IMPR)=78.593 E(VDW )=24.703 E(CDIH)=51.219 E(NOE )=33.022 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1548.039 E(kin)=805.077 temperature=1004.048 | | Etotal =742.962 grad(E)=58.912 E(BOND)=215.814 E(ANGL)=357.859 | | E(IMPR)=73.465 E(VDW )=24.963 E(CDIH)=53.241 E(NOE )=17.619 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1565.650 E(kin)=760.958 temperature=949.025 | | Etotal =804.692 grad(E)=59.708 E(BOND)=241.033 E(ANGL)=370.993 | | E(IMPR)=85.686 E(VDW )=23.020 E(CDIH)=63.581 E(NOE )=20.379 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1539.900 E(kin)=821.900 temperature=1025.028 | | Etotal =718.000 grad(E)=58.784 E(BOND)=223.972 E(ANGL)=321.403 | | E(IMPR)=60.719 E(VDW )=20.678 E(CDIH)=61.171 E(NOE )=30.057 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1563.729 E(kin)=816.331 temperature=1018.083 | | Etotal =747.397 grad(E)=56.384 E(BOND)=192.955 E(ANGL)=376.182 | | E(IMPR)=74.937 E(VDW )=18.176 E(CDIH)=63.065 E(NOE )=22.083 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1549.045 E(kin)=757.027 temperature=944.122 | | Etotal =792.018 grad(E)=60.138 E(BOND)=262.538 E(ANGL)=370.490 | | E(IMPR)=77.414 E(VDW )=17.943 E(CDIH)=49.152 E(NOE )=14.482 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1553.804 E(kin)=751.663 temperature=937.433 | | Etotal =802.140 grad(E)=60.150 E(BOND)=210.126 E(ANGL)=387.634 | | E(IMPR)=97.998 E(VDW )=22.094 E(CDIH)=66.483 E(NOE )=17.805 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1601.063 E(kin)=832.781 temperature=1038.598 | | Etotal =768.282 grad(E)=60.481 E(BOND)=216.824 E(ANGL)=363.815 | | E(IMPR)=67.877 E(VDW )=21.456 E(CDIH)=58.920 E(NOE )=39.390 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1589.118 E(kin)=761.524 temperature=949.731 | | Etotal =827.594 grad(E)=62.044 E(BOND)=263.653 E(ANGL)=374.185 | | E(IMPR)=59.817 E(VDW )=19.671 E(CDIH)=49.265 E(NOE )=61.004 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1578.076 E(kin)=854.241 temperature=1065.362 | | Etotal =723.835 grad(E)=59.226 E(BOND)=209.773 E(ANGL)=343.447 | | E(IMPR)=73.839 E(VDW )=18.832 E(CDIH)=50.231 E(NOE )=27.713 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1549.996 E(kin)=800.165 temperature=997.922 | | Etotal =749.831 grad(E)=58.935 E(BOND)=208.632 E(ANGL)=367.707 | | E(IMPR)=78.669 E(VDW )=20.169 E(CDIH)=55.588 E(NOE )=19.067 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1532.558 E(kin)=848.513 temperature=1058.218 | | Etotal =684.046 grad(E)=59.754 E(BOND)=225.955 E(ANGL)=302.629 | | E(IMPR)=62.284 E(VDW )=19.358 E(CDIH)=57.027 E(NOE )=16.793 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1534.121 E(kin)=834.751 temperature=1041.055 | | Etotal =699.370 grad(E)=55.873 E(BOND)=211.013 E(ANGL)=323.152 | | E(IMPR)=62.676 E(VDW )=18.698 E(CDIH)=63.305 E(NOE )=20.526 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1552.373 E(kin)=820.174 temperature=1022.875 | | Etotal =732.199 grad(E)=59.430 E(BOND)=203.557 E(ANGL)=340.405 | | E(IMPR)=86.067 E(VDW )=20.547 E(CDIH)=49.451 E(NOE )=32.171 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1527.163 E(kin)=792.622 temperature=988.514 | | Etotal =734.542 grad(E)=59.825 E(BOND)=268.916 E(ANGL)=305.542 | | E(IMPR)=77.190 E(VDW )=22.834 E(CDIH)=38.522 E(NOE )=21.538 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1535.002 E(kin)=800.513 temperature=998.355 | | Etotal =734.489 grad(E)=58.488 E(BOND)=208.172 E(ANGL)=359.724 | | E(IMPR)=81.699 E(VDW )=24.115 E(CDIH)=40.988 E(NOE )=19.791 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1561.548 E(kin)=811.498 temperature=1012.056 | | Etotal =750.049 grad(E)=60.286 E(BOND)=234.225 E(ANGL)=348.661 | | E(IMPR)=88.790 E(VDW )=24.314 E(CDIH)=31.723 E(NOE )=22.337 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1581.762 E(kin)=780.750 temperature=973.708 | | Etotal =801.012 grad(E)=62.770 E(BOND)=259.597 E(ANGL)=357.194 | | E(IMPR)=108.001 E(VDW )=23.049 E(CDIH)=36.956 E(NOE )=16.215 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1615.857 E(kin)=819.905 temperature=1022.540 | | Etotal =795.952 grad(E)=59.505 E(BOND)=207.359 E(ANGL)=372.679 | | E(IMPR)=101.352 E(VDW )=23.844 E(CDIH)=52.997 E(NOE )=37.721 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1609.055 E(kin)=797.318 temperature=994.371 | | Etotal =811.737 grad(E)=61.855 E(BOND)=224.635 E(ANGL)=400.906 | | E(IMPR)=90.388 E(VDW )=24.654 E(CDIH)=60.345 E(NOE )=10.809 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1624.598 E(kin)=787.438 temperature=982.049 | | Etotal =837.160 grad(E)=65.246 E(BOND)=265.439 E(ANGL)=394.499 | | E(IMPR)=79.794 E(VDW )=23.822 E(CDIH)=55.780 E(NOE )=17.826 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1585.431 E(kin)=784.153 temperature=977.952 | | Etotal =801.279 grad(E)=61.421 E(BOND)=252.206 E(ANGL)=365.653 | | E(IMPR)=73.616 E(VDW )=23.042 E(CDIH)=68.388 E(NOE )=18.374 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1607.975 E(kin)=789.428 temperature=984.531 | | Etotal =818.547 grad(E)=62.453 E(BOND)=247.810 E(ANGL)=366.994 | | E(IMPR)=98.517 E(VDW )=21.265 E(CDIH)=63.044 E(NOE )=20.917 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1569.229 E(kin)=822.139 temperature=1025.326 | | Etotal =747.090 grad(E)=58.719 E(BOND)=224.338 E(ANGL)=353.355 | | E(IMPR)=80.308 E(VDW )=20.138 E(CDIH)=58.369 E(NOE )=10.583 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1566.931 E(kin)=798.877 temperature=996.316 | | Etotal =768.053 grad(E)=59.452 E(BOND)=219.268 E(ANGL)=381.274 | | E(IMPR)=87.063 E(VDW )=21.412 E(CDIH)=45.639 E(NOE )=13.397 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1552.961 E(kin)=809.071 temperature=1009.029 | | Etotal =743.890 grad(E)=61.316 E(BOND)=246.701 E(ANGL)=334.420 | | E(IMPR)=74.971 E(VDW )=22.395 E(CDIH)=43.391 E(NOE )=22.012 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1525.811 E(kin)=771.261 temperature=961.874 | | Etotal =754.550 grad(E)=62.314 E(BOND)=214.214 E(ANGL)=380.521 | | E(IMPR)=64.809 E(VDW )=25.206 E(CDIH)=42.825 E(NOE )=26.974 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1558.904 E(kin)=793.862 temperature=990.060 | | Etotal =765.042 grad(E)=61.561 E(BOND)=257.729 E(ANGL)=334.237 | | E(IMPR)=76.426 E(VDW )=21.735 E(CDIH)=48.410 E(NOE )=26.506 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1546.693 E(kin)=786.230 temperature=980.543 | | Etotal =760.463 grad(E)=61.136 E(BOND)=228.879 E(ANGL)=365.155 | | E(IMPR)=68.306 E(VDW )=22.044 E(CDIH)=46.938 E(NOE )=29.141 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1557.873 E(kin)=773.704 temperature=964.921 | | Etotal =784.169 grad(E)=61.480 E(BOND)=249.831 E(ANGL)=388.994 | | E(IMPR)=74.862 E(VDW )=22.034 E(CDIH)=38.796 E(NOE )=9.652 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1559.748 E(kin)=768.322 temperature=958.209 | | Etotal =791.426 grad(E)=60.884 E(BOND)=261.390 E(ANGL)=351.441 | | E(IMPR)=92.731 E(VDW )=18.907 E(CDIH)=37.400 E(NOE )=29.556 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1593.969 E(kin)=789.887 temperature=985.104 | | Etotal =804.082 grad(E)=63.560 E(BOND)=239.453 E(ANGL)=399.449 | | E(IMPR)=74.552 E(VDW )=15.737 E(CDIH)=43.764 E(NOE )=31.128 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1602.662 E(kin)=792.568 temperature=988.447 | | Etotal =810.094 grad(E)=62.680 E(BOND)=246.399 E(ANGL)=371.141 | | E(IMPR)=87.678 E(VDW )=14.923 E(CDIH)=37.515 E(NOE )=52.439 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1582.965 E(kin)=798.584 temperature=995.950 | | Etotal =784.380 grad(E)=62.912 E(BOND)=246.841 E(ANGL)=368.567 | | E(IMPR)=92.853 E(VDW )=16.027 E(CDIH)=38.522 E(NOE )=21.570 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1565.072 E(kin)=788.258 temperature=983.071 | | Etotal =776.814 grad(E)=61.582 E(BOND)=234.326 E(ANGL)=386.477 | | E(IMPR)=92.988 E(VDW )=14.238 E(CDIH)=31.631 E(NOE )=17.154 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1552.067 E(kin)=815.160 temperature=1016.623 | | Etotal =736.907 grad(E)=61.089 E(BOND)=240.178 E(ANGL)=356.344 | | E(IMPR)=70.945 E(VDW )=14.184 E(CDIH)=26.580 E(NOE )=28.676 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1544.310 E(kin)=828.309 temperature=1033.021 | | Etotal =716.000 grad(E)=61.457 E(BOND)=233.924 E(ANGL)=350.386 | | E(IMPR)=67.116 E(VDW )=13.829 E(CDIH)=30.285 E(NOE )=20.461 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1551.413 E(kin)=790.837 temperature=986.288 | | Etotal =760.576 grad(E)=61.704 E(BOND)=236.224 E(ANGL)=354.883 | | E(IMPR)=102.416 E(VDW )=14.888 E(CDIH)=28.423 E(NOE )=23.742 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1549.741 E(kin)=804.039 temperature=1002.753 | | Etotal =745.702 grad(E)=59.498 E(BOND)=219.671 E(ANGL)=387.579 | | E(IMPR)=65.405 E(VDW )=16.796 E(CDIH)=35.811 E(NOE )=20.439 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1548.206 E(kin)=795.498 temperature=992.101 | | Etotal =752.708 grad(E)=61.456 E(BOND)=251.842 E(ANGL)=310.731 | | E(IMPR)=111.487 E(VDW )=17.297 E(CDIH)=44.542 E(NOE )=16.808 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1559.968 E(kin)=788.644 temperature=983.553 | | Etotal =771.324 grad(E)=60.921 E(BOND)=253.028 E(ANGL)=350.997 | | E(IMPR)=100.409 E(VDW )=15.018 E(CDIH)=37.002 E(NOE )=14.869 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1579.843 E(kin)=775.586 temperature=967.269 | | Etotal =804.257 grad(E)=63.354 E(BOND)=278.874 E(ANGL)=354.964 | | E(IMPR)=89.462 E(VDW )=15.564 E(CDIH)=48.100 E(NOE )=17.294 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1558.993 E(kin)=773.829 temperature=965.077 | | Etotal =785.164 grad(E)=60.321 E(BOND)=225.349 E(ANGL)=378.030 | | E(IMPR)=108.527 E(VDW )=14.602 E(CDIH)=40.422 E(NOE )=18.234 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1559.319 E(kin)=777.200 temperature=969.281 | | Etotal =782.119 grad(E)=62.198 E(BOND)=275.265 E(ANGL)=329.658 | | E(IMPR)=106.143 E(VDW )=15.970 E(CDIH)=32.386 E(NOE )=22.697 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1545.194 E(kin)=796.950 temperature=993.912 | | Etotal =748.244 grad(E)=62.995 E(BOND)=269.954 E(ANGL)=348.117 | | E(IMPR)=61.944 E(VDW )=18.452 E(CDIH)=35.777 E(NOE )=14.001 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1559.414 E(kin)=802.929 temperature=1001.369 | | Etotal =756.485 grad(E)=61.515 E(BOND)=262.413 E(ANGL)=342.460 | | E(IMPR)=73.257 E(VDW )=21.401 E(CDIH)=40.594 E(NOE )=16.359 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1530.662 E(kin)=779.920 temperature=972.673 | | Etotal =750.742 grad(E)=61.338 E(BOND)=249.592 E(ANGL)=354.763 | | E(IMPR)=74.569 E(VDW )=21.404 E(CDIH)=34.661 E(NOE )=15.754 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1557.835 E(kin)=834.038 temperature=1040.166 | | Etotal =723.797 grad(E)=63.091 E(BOND)=239.370 E(ANGL)=334.329 | | E(IMPR)=78.047 E(VDW )=20.701 E(CDIH)=33.519 E(NOE )=17.830 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1574.617 E(kin)=772.391 temperature=963.284 | | Etotal =802.226 grad(E)=65.459 E(BOND)=277.251 E(ANGL)=366.401 | | E(IMPR)=74.008 E(VDW )=21.002 E(CDIH)=31.377 E(NOE )=32.188 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1543.658 E(kin)=813.738 temperature=1014.849 | | Etotal =729.921 grad(E)=63.960 E(BOND)=264.100 E(ANGL)=328.989 | | E(IMPR)=60.608 E(VDW )=20.166 E(CDIH)=26.934 E(NOE )=29.122 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1540.991 E(kin)=770.166 temperature=960.509 | | Etotal =770.825 grad(E)=62.450 E(BOND)=248.631 E(ANGL)=375.682 | | E(IMPR)=79.401 E(VDW )=21.271 E(CDIH)=32.492 E(NOE )=13.348 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1586.644 E(kin)=813.006 temperature=1013.936 | | Etotal =773.638 grad(E)=61.204 E(BOND)=229.334 E(ANGL)=395.907 | | E(IMPR)=62.914 E(VDW )=22.800 E(CDIH)=44.519 E(NOE )=18.165 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1568.315 E(kin)=817.573 temperature=1019.632 | | Etotal =750.741 grad(E)=62.418 E(BOND)=242.248 E(ANGL)=358.152 | | E(IMPR)=69.053 E(VDW )=19.737 E(CDIH)=40.086 E(NOE )=21.465 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1586.658 E(kin)=781.847 temperature=975.076 | | Etotal =804.811 grad(E)=65.773 E(BOND)=286.748 E(ANGL)=350.907 | | E(IMPR)=84.673 E(VDW )=16.962 E(CDIH)=32.905 E(NOE )=32.616 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1555.707 E(kin)=809.386 temperature=1009.421 | | Etotal =746.321 grad(E)=62.197 E(BOND)=250.976 E(ANGL)=348.173 | | E(IMPR)=70.597 E(VDW )=15.281 E(CDIH)=34.228 E(NOE )=27.067 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1554.166 E(kin)=793.256 temperature=989.305 | | Etotal =760.910 grad(E)=65.293 E(BOND)=271.027 E(ANGL)=352.474 | | E(IMPR)=82.321 E(VDW )=14.284 E(CDIH)=31.207 E(NOE )=9.596 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1559.687 E(kin)=830.094 temperature=1035.247 | | Etotal =729.593 grad(E)=56.884 E(BOND)=199.766 E(ANGL)=366.101 | | E(IMPR)=84.690 E(VDW )=15.299 E(CDIH)=39.042 E(NOE )=24.694 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1569.924 E(kin)=805.727 temperature=1004.858 | | Etotal =764.197 grad(E)=60.296 E(BOND)=223.721 E(ANGL)=392.949 | | E(IMPR)=81.186 E(VDW )=16.499 E(CDIH)=34.950 E(NOE )=14.893 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1586.944 E(kin)=813.922 temperature=1015.079 | | Etotal =773.022 grad(E)=64.410 E(BOND)=250.564 E(ANGL)=349.294 | | E(IMPR)=100.138 E(VDW )=19.361 E(CDIH)=31.523 E(NOE )=22.142 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1632.548 E(kin)=815.279 temperature=1016.771 | | Etotal =817.269 grad(E)=61.811 E(BOND)=257.675 E(ANGL)=384.915 | | E(IMPR)=76.723 E(VDW )=21.529 E(CDIH)=50.559 E(NOE )=25.868 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1619.395 E(kin)=770.031 temperature=960.341 | | Etotal =849.364 grad(E)=66.781 E(BOND)=302.071 E(ANGL)=381.221 | | E(IMPR)=74.725 E(VDW )=25.364 E(CDIH)=40.402 E(NOE )=25.581 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1607.740 E(kin)=799.438 temperature=997.015 | | Etotal =808.302 grad(E)=64.216 E(BOND)=246.608 E(ANGL)=378.659 | | E(IMPR)=74.738 E(VDW )=30.119 E(CDIH)=38.308 E(NOE )=39.870 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1580.923 E(kin)=813.189 temperature=1014.164 | | Etotal =767.735 grad(E)=61.955 E(BOND)=267.837 E(ANGL)=351.094 | | E(IMPR)=48.937 E(VDW )=35.879 E(CDIH)=38.506 E(NOE )=25.481 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1621.239 E(kin)=778.255 temperature=970.596 | | Etotal =842.985 grad(E)=65.954 E(BOND)=281.273 E(ANGL)=394.828 | | E(IMPR)=58.830 E(VDW )=38.764 E(CDIH)=45.515 E(NOE )=23.774 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1629.789 E(kin)=795.111 temperature=991.619 | | Etotal =834.678 grad(E)=65.739 E(BOND)=286.140 E(ANGL)=332.515 | | E(IMPR)=111.687 E(VDW )=40.711 E(CDIH)=43.896 E(NOE )=19.729 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1625.243 E(kin)=808.231 temperature=1007.981 | | Etotal =817.012 grad(E)=65.535 E(BOND)=293.370 E(ANGL)=357.902 | | E(IMPR)=73.359 E(VDW )=41.316 E(CDIH)=31.220 E(NOE )=19.845 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1626.688 E(kin)=788.969 temperature=983.958 | | Etotal =837.719 grad(E)=64.253 E(BOND)=257.313 E(ANGL)=395.591 | | E(IMPR)=93.730 E(VDW )=39.552 E(CDIH)=32.179 E(NOE )=19.354 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1632.898 E(kin)=809.686 temperature=1009.796 | | Etotal =823.212 grad(E)=65.296 E(BOND)=266.666 E(ANGL)=370.932 | | E(IMPR)=93.283 E(VDW )=37.542 E(CDIH)=37.639 E(NOE )=17.150 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1637.571 E(kin)=810.732 temperature=1011.100 | | Etotal =826.838 grad(E)=65.723 E(BOND)=237.705 E(ANGL)=405.865 | | E(IMPR)=84.149 E(VDW )=37.933 E(CDIH)=33.567 E(NOE )=27.621 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1598.222 E(kin)=819.013 temperature=1021.428 | | Etotal =779.209 grad(E)=64.044 E(BOND)=249.100 E(ANGL)=360.556 | | E(IMPR)=62.435 E(VDW )=35.916 E(CDIH)=36.463 E(NOE )=34.739 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1610.381 E(kin)=796.008 temperature=992.738 | | Etotal =814.372 grad(E)=65.235 E(BOND)=246.188 E(ANGL)=409.610 | | E(IMPR)=63.408 E(VDW )=34.766 E(CDIH)=47.302 E(NOE )=13.097 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1633.494 E(kin)=765.312 temperature=954.454 | | Etotal =868.182 grad(E)=65.275 E(BOND)=270.510 E(ANGL)=407.220 | | E(IMPR)=89.681 E(VDW )=30.652 E(CDIH)=49.325 E(NOE )=20.794 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1631.450 E(kin)=773.150 temperature=964.231 | | Etotal =858.299 grad(E)=68.900 E(BOND)=276.173 E(ANGL)=411.604 | | E(IMPR)=78.295 E(VDW )=27.230 E(CDIH)=49.747 E(NOE )=15.250 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1626.332 E(kin)=793.859 temperature=990.057 | | Etotal =832.473 grad(E)=66.277 E(BOND)=257.704 E(ANGL)=379.789 | | E(IMPR)=80.456 E(VDW )=25.924 E(CDIH)=72.954 E(NOE )=15.646 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1621.882 E(kin)=775.857 temperature=967.606 | | Etotal =846.025 grad(E)=66.183 E(BOND)=294.634 E(ANGL)=363.148 | | E(IMPR)=91.123 E(VDW )=26.098 E(CDIH)=45.212 E(NOE )=25.811 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1608.758 E(kin)=777.009 temperature=969.042 | | Etotal =831.749 grad(E)=66.732 E(BOND)=301.840 E(ANGL)=342.741 | | E(IMPR)=94.728 E(VDW )=28.757 E(CDIH)=38.025 E(NOE )=25.658 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1583.075 E(kin)=810.932 temperature=1011.349 | | Etotal =772.143 grad(E)=64.835 E(BOND)=245.086 E(ANGL)=367.967 | | E(IMPR)=84.452 E(VDW )=27.397 E(CDIH)=29.842 E(NOE )=17.399 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1604.629 E(kin)=808.426 temperature=1008.224 | | Etotal =796.204 grad(E)=64.570 E(BOND)=233.411 E(ANGL)=402.345 | | E(IMPR)=79.597 E(VDW )=24.637 E(CDIH)=22.671 E(NOE )=33.543 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1603.197 E(kin)=835.307 temperature=1041.749 | | Etotal =767.890 grad(E)=65.048 E(BOND)=269.534 E(ANGL)=354.623 | | E(IMPR)=87.975 E(VDW )=22.365 E(CDIH)=19.217 E(NOE )=14.176 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1564.722 E(kin)=793.901 temperature=990.110 | | Etotal =770.821 grad(E)=67.954 E(BOND)=264.975 E(ANGL)=371.219 | | E(IMPR)=87.255 E(VDW )=20.048 E(CDIH)=17.134 E(NOE )=10.189 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1598.019 E(kin)=812.951 temperature=1013.868 | | Etotal =785.067 grad(E)=65.371 E(BOND)=279.872 E(ANGL)=370.677 | | E(IMPR)=72.123 E(VDW )=20.971 E(CDIH)=14.339 E(NOE )=27.085 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1586.378 E(kin)=820.686 temperature=1023.514 | | Etotal =765.692 grad(E)=65.424 E(BOND)=261.858 E(ANGL)=375.870 | | E(IMPR)=68.748 E(VDW )=19.765 E(CDIH)=13.531 E(NOE )=25.920 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1567.733 E(kin)=816.413 temperature=1018.185 | | Etotal =751.320 grad(E)=65.269 E(BOND)=278.945 E(ANGL)=333.651 | | E(IMPR)=66.133 E(VDW )=16.883 E(CDIH)=20.941 E(NOE )=34.766 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1553.134 E(kin)=803.655 temperature=1002.275 | | Etotal =749.479 grad(E)=65.271 E(BOND)=276.532 E(ANGL)=359.887 | | E(IMPR)=72.178 E(VDW )=15.554 E(CDIH)=11.169 E(NOE )=14.158 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1584.592 E(kin)=766.922 temperature=956.463 | | Etotal =817.670 grad(E)=66.307 E(BOND)=262.835 E(ANGL)=407.688 | | E(IMPR)=102.819 E(VDW )=17.315 E(CDIH)=11.340 E(NOE )=15.672 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1586.906 E(kin)=846.036 temperature=1055.129 | | Etotal =740.870 grad(E)=64.702 E(BOND)=255.312 E(ANGL)=366.808 | | E(IMPR)=70.899 E(VDW )=17.003 E(CDIH)=13.123 E(NOE )=17.725 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1585.457 E(kin)=796.685 temperature=993.581 | | Etotal =788.772 grad(E)=65.456 E(BOND)=268.549 E(ANGL)=368.286 | | E(IMPR)=93.243 E(VDW )=18.925 E(CDIH)=21.785 E(NOE )=17.984 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1608.565 E(kin)=806.033 temperature=1005.239 | | Etotal =802.533 grad(E)=66.605 E(BOND)=278.302 E(ANGL)=378.844 | | E(IMPR)=70.933 E(VDW )=20.624 E(CDIH)=17.810 E(NOE )=36.021 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1575.221 E(kin)=766.372 temperature=955.777 | | Etotal =808.849 grad(E)=65.542 E(BOND)=285.802 E(ANGL)=388.284 | | E(IMPR)=82.037 E(VDW )=22.519 E(CDIH)=12.032 E(NOE )=18.175 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1559.473 E(kin)=793.943 temperature=990.162 | | Etotal =765.530 grad(E)=67.006 E(BOND)=294.745 E(ANGL)=346.195 | | E(IMPR)=70.481 E(VDW )=23.846 E(CDIH)=9.312 E(NOE )=20.951 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1581.011 E(kin)=787.063 temperature=981.581 | | Etotal =793.949 grad(E)=64.421 E(BOND)=267.637 E(ANGL)=383.205 | | E(IMPR)=83.070 E(VDW )=22.697 E(CDIH)=11.040 E(NOE )=26.300 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1601.124 E(kin)=812.419 temperature=1013.204 | | Etotal =788.705 grad(E)=64.583 E(BOND)=273.427 E(ANGL)=371.750 | | E(IMPR)=74.541 E(VDW )=23.154 E(CDIH)=21.828 E(NOE )=24.006 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1551.081 E(kin)=842.897 temperature=1051.215 | | Etotal =708.184 grad(E)=59.610 E(BOND)=251.502 E(ANGL)=341.196 | | E(IMPR)=65.656 E(VDW )=19.593 E(CDIH)=14.614 E(NOE )=15.625 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1550.463 E(kin)=773.522 temperature=964.693 | | Etotal =776.941 grad(E)=69.381 E(BOND)=288.654 E(ANGL)=377.378 | | E(IMPR)=65.630 E(VDW )=18.130 E(CDIH)=7.845 E(NOE )=19.304 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1556.306 E(kin)=808.904 temperature=1008.820 | | Etotal =747.402 grad(E)=67.071 E(BOND)=258.546 E(ANGL)=344.013 | | E(IMPR)=80.483 E(VDW )=19.466 E(CDIH)=6.785 E(NOE )=38.108 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1596.082 E(kin)=790.000 temperature=985.244 | | Etotal =806.082 grad(E)=66.647 E(BOND)=251.338 E(ANGL)=420.064 | | E(IMPR)=67.634 E(VDW )=21.190 E(CDIH)=9.224 E(NOE )=36.632 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1612.718 E(kin)=803.294 temperature=1001.823 | | Etotal =809.424 grad(E)=68.187 E(BOND)=310.525 E(ANGL)=362.665 | | E(IMPR)=70.109 E(VDW )=22.608 E(CDIH)=12.937 E(NOE )=30.580 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1609.278 E(kin)=813.399 temperature=1014.426 | | Etotal =795.879 grad(E)=67.352 E(BOND)=270.732 E(ANGL)=380.827 | | E(IMPR)=87.346 E(VDW )=21.964 E(CDIH)=15.365 E(NOE )=19.643 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1583.760 E(kin)=809.929 temperature=1010.099 | | Etotal =773.831 grad(E)=64.391 E(BOND)=269.206 E(ANGL)=381.049 | | E(IMPR)=67.965 E(VDW )=22.381 E(CDIH)=15.807 E(NOE )=17.424 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1573.952 E(kin)=806.612 temperature=1005.962 | | Etotal =767.340 grad(E)=64.448 E(BOND)=269.583 E(ANGL)=376.792 | | E(IMPR)=66.917 E(VDW )=21.913 E(CDIH)=15.839 E(NOE )=16.296 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1566.924 E(kin)=813.800 temperature=1014.926 | | Etotal =753.124 grad(E)=64.542 E(BOND)=258.906 E(ANGL)=355.421 | | E(IMPR)=77.828 E(VDW )=20.040 E(CDIH)=22.060 E(NOE )=18.868 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1565.622 E(kin)=826.773 temperature=1031.105 | | Etotal =738.850 grad(E)=64.850 E(BOND)=261.804 E(ANGL)=343.880 | | E(IMPR)=73.302 E(VDW )=16.722 E(CDIH)=15.543 E(NOE )=27.599 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1564.493 E(kin)=836.128 temperature=1042.773 | | Etotal =728.365 grad(E)=62.950 E(BOND)=242.062 E(ANGL)=362.487 | | E(IMPR)=68.018 E(VDW )=16.145 E(CDIH)=12.749 E(NOE )=26.904 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1568.774 E(kin)=837.902 temperature=1044.985 | | Etotal =730.872 grad(E)=61.240 E(BOND)=249.800 E(ANGL)=336.479 | | E(IMPR)=86.260 E(VDW )=16.624 E(CDIH)=11.664 E(NOE )=30.047 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1571.032 E(kin)=766.541 temperature=955.987 | | Etotal =804.491 grad(E)=65.880 E(BOND)=275.523 E(ANGL)=393.283 | | E(IMPR)=82.399 E(VDW )=16.095 E(CDIH)=13.041 E(NOE )=24.151 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1579.214 E(kin)=777.480 temperature=969.630 | | Etotal =801.734 grad(E)=66.191 E(BOND)=292.339 E(ANGL)=373.256 | | E(IMPR)=91.113 E(VDW )=17.701 E(CDIH)=11.268 E(NOE )=16.057 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1581.763 E(kin)=779.126 temperature=971.683 | | Etotal =802.637 grad(E)=66.634 E(BOND)=270.999 E(ANGL)=379.856 | | E(IMPR)=90.958 E(VDW )=19.448 E(CDIH)=22.278 E(NOE )=19.098 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1588.970 E(kin)=794.195 temperature=990.476 | | Etotal =794.775 grad(E)=65.119 E(BOND)=277.851 E(ANGL)=348.871 | | E(IMPR)=82.870 E(VDW )=20.062 E(CDIH)=37.158 E(NOE )=27.963 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1598.427 E(kin)=767.784 temperature=957.537 | | Etotal =830.643 grad(E)=62.463 E(BOND)=268.015 E(ANGL)=387.497 | | E(IMPR)=84.404 E(VDW )=20.232 E(CDIH)=32.571 E(NOE )=37.924 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1606.726 E(kin)=783.446 temperature=977.070 | | Etotal =823.280 grad(E)=64.990 E(BOND)=261.998 E(ANGL)=391.318 | | E(IMPR)=104.338 E(VDW )=19.456 E(CDIH)=17.245 E(NOE )=28.925 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1607.135 E(kin)=781.195 temperature=974.264 | | Etotal =825.939 grad(E)=67.111 E(BOND)=290.036 E(ANGL)=405.382 | | E(IMPR)=64.662 E(VDW )=19.699 E(CDIH)=18.187 E(NOE )=27.974 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1587.364 E(kin)=797.753 temperature=994.914 | | Etotal =789.611 grad(E)=64.742 E(BOND)=283.551 E(ANGL)=366.488 | | E(IMPR)=68.783 E(VDW )=19.023 E(CDIH)=16.836 E(NOE )=34.931 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1583.516 E(kin)=764.554 temperature=953.509 | | Etotal =818.962 grad(E)=65.404 E(BOND)=243.392 E(ANGL)=410.770 | | E(IMPR)=95.018 E(VDW )=20.189 E(CDIH)=13.816 E(NOE )=35.777 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1600.852 E(kin)=825.924 temperature=1030.047 | | Etotal =774.928 grad(E)=64.020 E(BOND)=251.018 E(ANGL)=376.891 | | E(IMPR)=82.147 E(VDW )=20.759 E(CDIH)=14.021 E(NOE )=30.092 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1617.615 E(kin)=808.552 temperature=1008.381 | | Etotal =809.063 grad(E)=64.921 E(BOND)=271.863 E(ANGL)=380.322 | | E(IMPR)=94.612 E(VDW )=22.319 E(CDIH)=11.440 E(NOE )=28.507 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1593.747 E(kin)=829.545 temperature=1034.563 | | Etotal =764.202 grad(E)=63.131 E(BOND)=215.622 E(ANGL)=394.079 | | E(IMPR)=96.513 E(VDW )=24.997 E(CDIH)=18.517 E(NOE )=14.474 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1619.622 E(kin)=815.626 temperature=1017.204 | | Etotal =803.996 grad(E)=65.719 E(BOND)=267.961 E(ANGL)=396.072 | | E(IMPR)=73.508 E(VDW )=28.249 E(CDIH)=20.439 E(NOE )=17.768 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1584.515 E(kin)=771.414 temperature=962.064 | | Etotal =813.102 grad(E)=63.183 E(BOND)=256.976 E(ANGL)=388.026 | | E(IMPR)=89.481 E(VDW )=30.717 E(CDIH)=13.313 E(NOE )=34.589 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1597.498 E(kin)=805.254 temperature=1004.269 | | Etotal =792.243 grad(E)=63.025 E(BOND)=262.621 E(ANGL)=365.632 | | E(IMPR)=94.936 E(VDW )=28.662 E(CDIH)=11.621 E(NOE )=28.771 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1593.272 E(kin)=813.956 temperature=1015.121 | | Etotal =779.316 grad(E)=65.248 E(BOND)=253.301 E(ANGL)=382.752 | | E(IMPR)=73.318 E(VDW )=28.660 E(CDIH)=21.493 E(NOE )=19.793 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1599.657 E(kin)=827.641 temperature=1032.188 | | Etotal =772.016 grad(E)=66.943 E(BOND)=271.052 E(ANGL)=354.566 | | E(IMPR)=70.525 E(VDW )=28.600 E(CDIH)=27.952 E(NOE )=19.320 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1595.991 E(kin)=790.040 temperature=985.294 | | Etotal =805.951 grad(E)=66.743 E(BOND)=284.460 E(ANGL)=391.338 | | E(IMPR)=69.076 E(VDW )=26.868 E(CDIH)=23.966 E(NOE )=10.243 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1604.835 E(kin)=804.109 temperature=1002.840 | | Etotal =800.726 grad(E)=67.720 E(BOND)=278.523 E(ANGL)=395.935 | | E(IMPR)=65.330 E(VDW )=23.015 E(CDIH)=25.449 E(NOE )=12.474 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1594.228 E(kin)=770.957 temperature=961.495 | | Etotal =823.271 grad(E)=66.618 E(BOND)=291.356 E(ANGL)=365.381 | | E(IMPR)=103.932 E(VDW )=22.038 E(CDIH)=22.999 E(NOE )=17.564 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1596.702 E(kin)=820.202 temperature=1022.910 | | Etotal =776.501 grad(E)=65.185 E(BOND)=262.839 E(ANGL)=363.903 | | E(IMPR)=82.707 E(VDW )=23.350 E(CDIH)=20.136 E(NOE )=23.567 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1616.760 E(kin)=784.375 temperature=978.230 | | Etotal =832.384 grad(E)=69.620 E(BOND)=283.102 E(ANGL)=401.505 | | E(IMPR)=69.093 E(VDW )=23.724 E(CDIH)=20.482 E(NOE )=34.480 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1622.509 E(kin)=784.898 temperature=978.881 | | Etotal =837.611 grad(E)=66.096 E(BOND)=272.269 E(ANGL)=390.927 | | E(IMPR)=99.822 E(VDW )=23.692 E(CDIH)=26.664 E(NOE )=24.237 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1607.392 E(kin)=827.554 temperature=1032.080 | | Etotal =779.838 grad(E)=64.689 E(BOND)=259.967 E(ANGL)=372.393 | | E(IMPR)=75.898 E(VDW )=22.210 E(CDIH)=22.605 E(NOE )=26.766 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1606.300 E(kin)=803.006 temperature=1001.465 | | Etotal =803.294 grad(E)=66.286 E(BOND)=258.281 E(ANGL)=369.997 | | E(IMPR)=98.868 E(VDW )=20.122 E(CDIH)=24.116 E(NOE )=31.910 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1606.816 E(kin)=785.971 temperature=980.219 | | Etotal =820.845 grad(E)=68.530 E(BOND)=295.511 E(ANGL)=365.674 | | E(IMPR)=93.021 E(VDW )=18.082 E(CDIH)=19.970 E(NOE )=28.586 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1584.694 E(kin)=827.918 temperature=1032.533 | | Etotal =756.776 grad(E)=62.711 E(BOND)=244.585 E(ANGL)=375.523 | | E(IMPR)=75.577 E(VDW )=17.120 E(CDIH)=23.962 E(NOE )=20.008 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1578.387 E(kin)=807.048 temperature=1006.506 | | Etotal =771.339 grad(E)=66.925 E(BOND)=270.808 E(ANGL)=377.134 | | E(IMPR)=59.710 E(VDW )=16.974 E(CDIH)=24.549 E(NOE )=22.163 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1571.667 E(kin)=830.452 temperature=1035.693 | | Etotal =741.215 grad(E)=63.708 E(BOND)=238.821 E(ANGL)=352.759 | | E(IMPR)=88.752 E(VDW )=17.446 E(CDIH)=20.245 E(NOE )=23.192 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1592.081 E(kin)=773.245 temperature=964.349 | | Etotal =818.835 grad(E)=67.685 E(BOND)=293.753 E(ANGL)=379.425 | | E(IMPR)=78.628 E(VDW )=17.965 E(CDIH)=27.436 E(NOE )=21.629 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1599.749 E(kin)=776.030 temperature=967.821 | | Etotal =823.720 grad(E)=66.887 E(BOND)=258.573 E(ANGL)=419.461 | | E(IMPR)=76.559 E(VDW )=16.750 E(CDIH)=38.465 E(NOE )=13.913 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1644.122 E(kin)=819.269 temperature=1021.747 | | Etotal =824.853 grad(E)=67.380 E(BOND)=254.929 E(ANGL)=425.618 | | E(IMPR)=81.321 E(VDW )=16.277 E(CDIH)=29.086 E(NOE )=17.622 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1610.747 E(kin)=776.627 temperature=968.566 | | Etotal =834.120 grad(E)=68.671 E(BOND)=268.486 E(ANGL)=416.336 | | E(IMPR)=76.101 E(VDW )=15.943 E(CDIH)=27.554 E(NOE )=29.701 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1627.539 E(kin)=793.125 temperature=989.142 | | Etotal =834.414 grad(E)=65.638 E(BOND)=258.038 E(ANGL)=409.989 | | E(IMPR)=88.329 E(VDW )=16.821 E(CDIH)=32.092 E(NOE )=29.145 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1628.932 E(kin)=795.647 temperature=992.287 | | Etotal =833.286 grad(E)=66.924 E(BOND)=259.608 E(ANGL)=426.727 | | E(IMPR)=74.094 E(VDW )=16.665 E(CDIH)=30.834 E(NOE )=25.357 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1623.233 E(kin)=781.792 temperature=975.007 | | Etotal =841.441 grad(E)=64.654 E(BOND)=250.926 E(ANGL)=391.913 | | E(IMPR)=123.071 E(VDW )=18.441 E(CDIH)=30.617 E(NOE )=26.472 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1636.462 E(kin)=781.312 temperature=974.409 | | Etotal =855.150 grad(E)=64.979 E(BOND)=265.546 E(ANGL)=410.305 | | E(IMPR)=92.676 E(VDW )=17.699 E(CDIH)=26.986 E(NOE )=41.937 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1603.074 E(kin)=780.765 temperature=973.727 | | Etotal =822.308 grad(E)=65.407 E(BOND)=273.935 E(ANGL)=381.493 | | E(IMPR)=85.536 E(VDW )=18.209 E(CDIH)=28.365 E(NOE )=34.769 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1619.669 E(kin)=807.792 temperature=1007.434 | | Etotal =811.877 grad(E)=66.627 E(BOND)=266.512 E(ANGL)=399.536 | | E(IMPR)=68.421 E(VDW )=19.458 E(CDIH)=36.493 E(NOE )=21.458 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1617.656 E(kin)=784.298 temperature=978.133 | | Etotal =833.357 grad(E)=69.585 E(BOND)=307.858 E(ANGL)=369.250 | | E(IMPR)=70.632 E(VDW )=21.764 E(CDIH)=33.666 E(NOE )=30.188 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1637.635 E(kin)=802.205 temperature=1000.466 | | Etotal =835.430 grad(E)=65.394 E(BOND)=262.334 E(ANGL)=397.733 | | E(IMPR)=91.506 E(VDW )=23.016 E(CDIH)=30.627 E(NOE )=30.215 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1665.633 E(kin)=842.427 temperature=1050.628 | | Etotal =823.207 grad(E)=67.267 E(BOND)=264.033 E(ANGL)=388.450 | | E(IMPR)=70.673 E(VDW )=22.681 E(CDIH)=42.734 E(NOE )=34.635 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1638.271 E(kin)=824.181 temperature=1027.872 | | Etotal =814.091 grad(E)=70.015 E(BOND)=279.321 E(ANGL)=343.098 | | E(IMPR)=89.822 E(VDW )=23.146 E(CDIH)=44.179 E(NOE )=34.525 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1631.364 E(kin)=808.092 temperature=1007.807 | | Etotal =823.272 grad(E)=67.408 E(BOND)=263.020 E(ANGL)=381.393 | | E(IMPR)=98.463 E(VDW )=25.002 E(CDIH)=29.396 E(NOE )=25.997 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1594.554 E(kin)=831.054 temperature=1036.445 | | Etotal =763.500 grad(E)=64.205 E(BOND)=249.960 E(ANGL)=360.535 | | E(IMPR)=92.504 E(VDW )=27.409 E(CDIH)=15.485 E(NOE )=17.607 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1621.638 E(kin)=812.982 temperature=1013.906 | | Etotal =808.657 grad(E)=66.756 E(BOND)=266.099 E(ANGL)=388.933 | | E(IMPR)=81.003 E(VDW )=26.690 E(CDIH)=19.962 E(NOE )=25.970 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1592.917 E(kin)=811.656 temperature=1012.253 | | Etotal =781.261 grad(E)=64.631 E(BOND)=242.690 E(ANGL)=378.313 | | E(IMPR)=87.377 E(VDW )=24.350 E(CDIH)=21.300 E(NOE )=27.230 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1627.282 E(kin)=826.747 temperature=1031.073 | | Etotal =800.535 grad(E)=67.106 E(BOND)=270.878 E(ANGL)=374.111 | | E(IMPR)=84.679 E(VDW )=22.420 E(CDIH)=24.760 E(NOE )=23.688 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1624.513 E(kin)=802.011 temperature=1000.224 | | Etotal =822.501 grad(E)=65.133 E(BOND)=266.269 E(ANGL)=399.493 | | E(IMPR)=79.784 E(VDW )=22.845 E(CDIH)=26.496 E(NOE )=27.614 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1624.774 E(kin)=799.164 temperature=996.673 | | Etotal =825.611 grad(E)=66.492 E(BOND)=285.596 E(ANGL)=374.204 | | E(IMPR)=95.485 E(VDW )=22.215 E(CDIH)=29.650 E(NOE )=18.461 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1606.760 E(kin)=770.585 temperature=961.031 | | Etotal =836.175 grad(E)=68.965 E(BOND)=267.732 E(ANGL)=430.110 | | E(IMPR)=62.685 E(VDW )=21.454 E(CDIH)=31.336 E(NOE )=22.859 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1625.875 E(kin)=811.254 temperature=1011.751 | | Etotal =814.620 grad(E)=65.717 E(BOND)=266.279 E(ANGL)=388.420 | | E(IMPR)=75.806 E(VDW )=21.076 E(CDIH)=38.540 E(NOE )=24.499 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1605.907 E(kin)=835.338 temperature=1041.787 | | Etotal =770.569 grad(E)=63.563 E(BOND)=266.347 E(ANGL)=370.604 | | E(IMPR)=68.638 E(VDW )=18.378 E(CDIH)=27.113 E(NOE )=19.489 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1584.263 E(kin)=774.935 temperature=966.456 | | Etotal =809.329 grad(E)=66.540 E(BOND)=252.993 E(ANGL)=409.220 | | E(IMPR)=79.512 E(VDW )=15.990 E(CDIH)=28.418 E(NOE )=23.197 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1609.110 E(kin)=813.030 temperature=1013.966 | | Etotal =796.079 grad(E)=63.248 E(BOND)=249.218 E(ANGL)=389.673 | | E(IMPR)=84.218 E(VDW )=17.604 E(CDIH)=29.178 E(NOE )=26.188 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1583.167 E(kin)=803.866 temperature=1002.537 | | Etotal =779.300 grad(E)=62.220 E(BOND)=272.283 E(ANGL)=364.562 | | E(IMPR)=80.410 E(VDW )=22.022 E(CDIH)=30.735 E(NOE )=9.289 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1601.252 E(kin)=802.854 temperature=1001.275 | | Etotal =798.398 grad(E)=67.857 E(BOND)=303.496 E(ANGL)=352.316 | | E(IMPR)=72.412 E(VDW )=25.784 E(CDIH)=28.908 E(NOE )=15.483 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1653.139 E(kin)=799.365 temperature=996.923 | | Etotal =853.775 grad(E)=64.920 E(BOND)=294.230 E(ANGL)=395.723 | | E(IMPR)=88.551 E(VDW )=30.090 E(CDIH)=30.028 E(NOE )=15.153 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1654.232 E(kin)=781.461 temperature=974.595 | | Etotal =872.771 grad(E)=66.717 E(BOND)=277.824 E(ANGL)=427.526 | | E(IMPR)=90.135 E(VDW )=29.699 E(CDIH)=24.340 E(NOE )=23.248 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1591.759 E(kin)=819.448 temperature=1021.970 | | Etotal =772.311 grad(E)=65.545 E(BOND)=265.731 E(ANGL)=358.464 | | E(IMPR)=77.550 E(VDW )=28.575 E(CDIH)=21.646 E(NOE )=20.344 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1585.287 E(kin)=840.459 temperature=1048.174 | | Etotal =744.827 grad(E)=61.183 E(BOND)=245.647 E(ANGL)=357.702 | | E(IMPR)=76.839 E(VDW )=27.304 E(CDIH)=20.023 E(NOE )=17.312 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1582.395 E(kin)=791.358 temperature=986.937 | | Etotal =791.037 grad(E)=64.681 E(BOND)=266.564 E(ANGL)=385.421 | | E(IMPR)=82.944 E(VDW )=25.560 E(CDIH)=18.810 E(NOE )=11.738 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1575.734 E(kin)=758.975 temperature=946.552 | | Etotal =816.759 grad(E)=69.727 E(BOND)=287.101 E(ANGL)=391.213 | | E(IMPR)=82.077 E(VDW )=24.241 E(CDIH)=15.012 E(NOE )=17.116 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1582.641 E(kin)=788.270 temperature=983.087 | | Etotal =794.371 grad(E)=63.189 E(BOND)=261.408 E(ANGL)=375.259 | | E(IMPR)=91.938 E(VDW )=22.821 E(CDIH)=18.135 E(NOE )=24.811 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1614.214 E(kin)=821.112 temperature=1024.045 | | Etotal =793.102 grad(E)=64.124 E(BOND)=276.003 E(ANGL)=362.959 | | E(IMPR)=77.586 E(VDW )=22.078 E(CDIH)=26.210 E(NOE )=28.267 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1590.152 E(kin)=818.758 temperature=1021.110 | | Etotal =771.393 grad(E)=62.947 E(BOND)=257.909 E(ANGL)=366.885 | | E(IMPR)=79.351 E(VDW )=22.663 E(CDIH)=31.523 E(NOE )=13.062 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1595.110 E(kin)=817.179 temperature=1019.140 | | Etotal =777.931 grad(E)=65.482 E(BOND)=273.191 E(ANGL)=363.923 | | E(IMPR)=71.475 E(VDW )=24.154 E(CDIH)=31.195 E(NOE )=13.993 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1577.848 E(kin)=828.533 temperature=1033.301 | | Etotal =749.315 grad(E)=63.826 E(BOND)=246.161 E(ANGL)=366.487 | | E(IMPR)=67.982 E(VDW )=25.469 E(CDIH)=25.199 E(NOE )=18.016 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1568.079 E(kin)=797.496 temperature=994.593 | | Etotal =770.583 grad(E)=63.971 E(BOND)=231.423 E(ANGL)=397.422 | | E(IMPR)=97.157 E(VDW )=25.202 E(CDIH)=8.464 E(NOE )=10.914 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1565.013 E(kin)=781.300 temperature=974.394 | | Etotal =783.713 grad(E)=64.681 E(BOND)=296.250 E(ANGL)=362.380 | | E(IMPR)=75.542 E(VDW )=23.940 E(CDIH)=8.399 E(NOE )=17.202 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1580.064 E(kin)=755.017 temperature=941.616 | | Etotal =825.046 grad(E)=67.521 E(BOND)=245.890 E(ANGL)=423.997 | | E(IMPR)=89.120 E(VDW )=21.901 E(CDIH)=18.005 E(NOE )=26.133 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1594.227 E(kin)=803.159 temperature=1001.655 | | Etotal =791.069 grad(E)=65.140 E(BOND)=257.000 E(ANGL)=401.699 | | E(IMPR)=72.071 E(VDW )=21.102 E(CDIH)=23.130 E(NOE )=16.066 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1595.403 E(kin)=783.749 temperature=977.448 | | Etotal =811.654 grad(E)=67.172 E(BOND)=289.612 E(ANGL)=376.429 | | E(IMPR)=85.322 E(VDW )=20.367 E(CDIH)=12.592 E(NOE )=27.333 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1609.958 E(kin)=809.159 temperature=1009.138 | | Etotal =800.799 grad(E)=66.660 E(BOND)=274.812 E(ANGL)=397.420 | | E(IMPR)=79.276 E(VDW )=19.955 E(CDIH)=13.566 E(NOE )=15.771 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1562.889 E(kin)=803.443 temperature=1002.010 | | Etotal =759.446 grad(E)=63.815 E(BOND)=275.343 E(ANGL)=362.535 | | E(IMPR)=70.236 E(VDW )=19.820 E(CDIH)=14.189 E(NOE )=17.324 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1556.607 E(kin)=850.024 temperature=1060.103 | | Etotal =706.583 grad(E)=60.481 E(BOND)=232.810 E(ANGL)=342.861 | | E(IMPR)=74.375 E(VDW )=19.815 E(CDIH)=15.846 E(NOE )=20.876 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1564.357 E(kin)=839.595 temperature=1047.097 | | Etotal =724.762 grad(E)=65.053 E(BOND)=236.966 E(ANGL)=359.392 | | E(IMPR)=75.088 E(VDW )=20.073 E(CDIH)=17.028 E(NOE )=16.214 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1561.172 E(kin)=795.692 temperature=992.343 | | Etotal =765.480 grad(E)=66.892 E(BOND)=293.887 E(ANGL)=325.584 | | E(IMPR)=86.870 E(VDW )=21.611 E(CDIH)=15.813 E(NOE )=21.715 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1567.826 E(kin)=805.385 temperature=1004.431 | | Etotal =762.441 grad(E)=65.749 E(BOND)=282.406 E(ANGL)=345.649 | | E(IMPR)=85.299 E(VDW )=23.808 E(CDIH)=13.434 E(NOE )=11.846 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1580.111 E(kin)=815.001 temperature=1016.424 | | Etotal =765.109 grad(E)=65.764 E(BOND)=253.813 E(ANGL)=374.625 | | E(IMPR)=66.820 E(VDW )=25.727 E(CDIH)=21.154 E(NOE )=22.970 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1591.657 E(kin)=790.719 temperature=986.140 | | Etotal =800.938 grad(E)=63.608 E(BOND)=235.800 E(ANGL)=409.949 | | E(IMPR)=93.835 E(VDW )=26.162 E(CDIH)=22.843 E(NOE )=12.350 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1587.854 E(kin)=801.004 temperature=998.967 | | Etotal =786.850 grad(E)=62.180 E(BOND)=266.276 E(ANGL)=365.105 | | E(IMPR)=88.355 E(VDW )=25.750 E(CDIH)=22.139 E(NOE )=19.225 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1599.280 E(kin)=787.628 temperature=982.286 | | Etotal =811.652 grad(E)=67.090 E(BOND)=259.864 E(ANGL)=402.303 | | E(IMPR)=83.677 E(VDW )=28.269 E(CDIH)=26.109 E(NOE )=11.431 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1586.046 E(kin)=793.702 temperature=989.861 | | Etotal =792.344 grad(E)=66.897 E(BOND)=265.239 E(ANGL)=388.161 | | E(IMPR)=71.010 E(VDW )=29.743 E(CDIH)=23.158 E(NOE )=15.034 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1580.514 E(kin)=804.846 temperature=1003.760 | | Etotal =775.668 grad(E)=67.716 E(BOND)=273.143 E(ANGL)=364.873 | | E(IMPR)=78.639 E(VDW )=27.326 E(CDIH)=19.274 E(NOE )=12.413 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1619.077 E(kin)=805.341 temperature=1004.377 | | Etotal =813.735 grad(E)=68.385 E(BOND)=287.398 E(ANGL)=377.605 | | E(IMPR)=77.117 E(VDW )=28.460 E(CDIH)=27.404 E(NOE )=15.752 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1619.963 E(kin)=823.329 temperature=1026.810 | | Etotal =796.634 grad(E)=65.963 E(BOND)=244.225 E(ANGL)=384.977 | | E(IMPR)=79.467 E(VDW )=27.157 E(CDIH)=30.884 E(NOE )=29.924 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1600.828 E(kin)=776.269 temperature=968.119 | | Etotal =824.559 grad(E)=67.856 E(BOND)=284.458 E(ANGL)=385.871 | | E(IMPR)=84.194 E(VDW )=23.843 E(CDIH)=19.094 E(NOE )=27.100 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1568.227 E(kin)=783.549 temperature=977.198 | | Etotal =784.679 grad(E)=68.811 E(BOND)=293.337 E(ANGL)=354.034 | | E(IMPR)=73.794 E(VDW )=20.568 E(CDIH)=16.957 E(NOE )=25.989 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1583.026 E(kin)=809.919 temperature=1010.086 | | Etotal =773.107 grad(E)=65.802 E(BOND)=266.929 E(ANGL)=363.304 | | E(IMPR)=83.300 E(VDW )=21.313 E(CDIH)=18.505 E(NOE )=19.756 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1574.039 E(kin)=808.332 temperature=1008.107 | | Etotal =765.706 grad(E)=67.031 E(BOND)=268.814 E(ANGL)=371.050 | | E(IMPR)=64.244 E(VDW )=22.114 E(CDIH)=19.139 E(NOE )=20.345 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1598.612 E(kin)=822.807 temperature=1026.159 | | Etotal =775.806 grad(E)=64.288 E(BOND)=259.440 E(ANGL)=357.087 | | E(IMPR)=93.073 E(VDW )=22.522 E(CDIH)=22.186 E(NOE )=21.497 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1581.123 E(kin)=796.453 temperature=993.293 | | Etotal =784.669 grad(E)=66.703 E(BOND)=271.585 E(ANGL)=386.286 | | E(IMPR)=79.981 E(VDW )=24.890 E(CDIH)=11.421 E(NOE )=10.507 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1569.896 E(kin)=774.612 temperature=966.053 | | Etotal =795.285 grad(E)=66.802 E(BOND)=269.964 E(ANGL)=394.350 | | E(IMPR)=84.220 E(VDW )=25.350 E(CDIH)=11.738 E(NOE )=9.663 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1561.643 E(kin)=855.516 temperature=1066.952 | | Etotal =706.128 grad(E)=63.279 E(BOND)=244.295 E(ANGL)=339.154 | | E(IMPR)=68.133 E(VDW )=25.718 E(CDIH)=15.367 E(NOE )=13.460 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1570.912 E(kin)=743.008 temperature=926.638 | | Etotal =827.904 grad(E)=67.936 E(BOND)=322.449 E(ANGL)=369.964 | | E(IMPR)=65.967 E(VDW )=24.205 E(CDIH)=30.044 E(NOE )=15.275 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1569.304 E(kin)=775.743 temperature=967.463 | | Etotal =793.561 grad(E)=65.538 E(BOND)=283.437 E(ANGL)=357.348 | | E(IMPR)=81.082 E(VDW )=21.651 E(CDIH)=26.670 E(NOE )=23.373 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1562.297 E(kin)=765.462 temperature=954.642 | | Etotal =796.835 grad(E)=65.735 E(BOND)=265.861 E(ANGL)=388.752 | | E(IMPR)=89.387 E(VDW )=19.034 E(CDIH)=16.954 E(NOE )=16.847 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1560.616 E(kin)=794.176 temperature=990.453 | | Etotal =766.440 grad(E)=67.901 E(BOND)=272.378 E(ANGL)=370.199 | | E(IMPR)=82.902 E(VDW )=19.411 E(CDIH)=7.132 E(NOE )=14.418 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1554.223 E(kin)=757.809 temperature=945.097 | | Etotal =796.415 grad(E)=66.764 E(BOND)=299.040 E(ANGL)=345.361 | | E(IMPR)=89.145 E(VDW )=19.292 E(CDIH)=22.277 E(NOE )=21.300 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1578.584 E(kin)=796.358 temperature=993.174 | | Etotal =782.226 grad(E)=66.222 E(BOND)=272.915 E(ANGL)=367.346 | | E(IMPR)=93.772 E(VDW )=19.752 E(CDIH)=18.598 E(NOE )=9.843 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1579.039 E(kin)=812.053 temperature=1012.748 | | Etotal =766.986 grad(E)=66.756 E(BOND)=288.025 E(ANGL)=328.658 | | E(IMPR)=78.557 E(VDW )=19.745 E(CDIH)=21.272 E(NOE )=30.730 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1562.494 E(kin)=770.649 temperature=961.111 | | Etotal =791.845 grad(E)=68.795 E(BOND)=301.359 E(ANGL)=366.149 | | E(IMPR)=69.879 E(VDW )=16.283 E(CDIH)=19.100 E(NOE )=19.076 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1568.283 E(kin)=803.832 temperature=1002.495 | | Etotal =764.451 grad(E)=66.502 E(BOND)=281.090 E(ANGL)=354.033 | | E(IMPR)=60.505 E(VDW )=17.060 E(CDIH)=17.842 E(NOE )=33.921 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1576.339 E(kin)=790.759 temperature=986.191 | | Etotal =785.580 grad(E)=68.899 E(BOND)=300.201 E(ANGL)=345.981 | | E(IMPR)=79.645 E(VDW )=15.923 E(CDIH)=22.924 E(NOE )=20.906 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1558.234 E(kin)=816.358 temperature=1018.117 | | Etotal =741.876 grad(E)=62.610 E(BOND)=275.945 E(ANGL)=343.780 | | E(IMPR)=72.301 E(VDW )=16.666 E(CDIH)=18.402 E(NOE )=14.782 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1564.221 E(kin)=803.120 temperature=1001.607 | | Etotal =761.101 grad(E)=66.458 E(BOND)=256.861 E(ANGL)=390.191 | | E(IMPR)=70.765 E(VDW )=19.611 E(CDIH)=12.111 E(NOE )=11.562 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1547.939 E(kin)=768.260 temperature=958.132 | | Etotal =779.678 grad(E)=65.524 E(BOND)=265.107 E(ANGL)=388.175 | | E(IMPR)=79.125 E(VDW )=18.256 E(CDIH)=16.005 E(NOE )=13.010 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1546.814 E(kin)=805.394 temperature=1004.442 | | Etotal =741.421 grad(E)=64.439 E(BOND)=244.197 E(ANGL)=371.391 | | E(IMPR)=64.170 E(VDW )=19.749 E(CDIH)=23.521 E(NOE )=18.393 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1549.214 E(kin)=765.008 temperature=954.076 | | Etotal =784.206 grad(E)=67.566 E(BOND)=289.603 E(ANGL)=361.736 | | E(IMPR)=82.288 E(VDW )=20.334 E(CDIH)=19.710 E(NOE )=10.535 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1566.118 E(kin)=801.822 temperature=999.988 | | Etotal =764.296 grad(E)=64.305 E(BOND)=289.450 E(ANGL)=334.279 | | E(IMPR)=77.536 E(VDW )=19.212 E(CDIH)=24.747 E(NOE )=19.073 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2997.784 E(kin)=790.656 temperature=986.062 | | Etotal =2207.128 grad(E)=164.578 E(BOND)=291.465 E(ANGL)=917.746 | | E(IMPR)=933.237 E(VDW )=19.270 E(CDIH)=23.274 E(NOE )=22.137 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1814.056 E(kin)=888.120 temperature=1107.614 | | Etotal =925.936 grad(E)=101.372 E(BOND)=291.846 E(ANGL)=382.655 | | E(IMPR)=165.390 E(VDW )=17.311 E(CDIH)=38.594 E(NOE )=30.142 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1731.609 E(kin)=851.265 temperature=1061.651 | | Etotal =880.343 grad(E)=98.155 E(BOND)=255.699 E(ANGL)=381.029 | | E(IMPR)=166.680 E(VDW )=16.181 E(CDIH)=31.183 E(NOE )=29.571 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1696.473 E(kin)=800.412 temperature=998.230 | | Etotal =896.061 grad(E)=100.090 E(BOND)=283.038 E(ANGL)=360.587 | | E(IMPR)=175.867 E(VDW )=18.029 E(CDIH)=17.591 E(NOE )=40.949 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1721.753 E(kin)=865.147 temperature=1078.964 | | Etotal =856.605 grad(E)=97.598 E(BOND)=272.562 E(ANGL)=373.694 | | E(IMPR)=137.427 E(VDW )=18.234 E(CDIH)=19.069 E(NOE )=35.620 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1736.192 E(kin)=745.580 temperature=929.846 | | Etotal =990.612 grad(E)=106.600 E(BOND)=351.558 E(ANGL)=399.176 | | E(IMPR)=188.465 E(VDW )=18.610 E(CDIH)=13.176 E(NOE )=19.628 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1687.016 E(kin)=783.183 temperature=976.742 | | Etotal =903.833 grad(E)=97.029 E(BOND)=272.523 E(ANGL)=427.253 | | E(IMPR)=139.161 E(VDW )=21.016 E(CDIH)=18.857 E(NOE )=25.024 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1697.572 E(kin)=823.902 temperature=1027.525 | | Etotal =873.671 grad(E)=97.772 E(BOND)=287.422 E(ANGL)=413.537 | | E(IMPR)=122.641 E(VDW )=20.441 E(CDIH)=17.490 E(NOE )=12.140 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1674.159 E(kin)=833.792 temperature=1039.859 | | Etotal =840.368 grad(E)=94.789 E(BOND)=234.114 E(ANGL)=397.841 | | E(IMPR)=156.377 E(VDW )=18.515 E(CDIH)=19.450 E(NOE )=14.070 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1713.552 E(kin)=779.448 temperature=972.085 | | Etotal =934.104 grad(E)=99.498 E(BOND)=290.086 E(ANGL)=451.133 | | E(IMPR)=119.783 E(VDW )=18.642 E(CDIH)=24.174 E(NOE )=30.286 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1697.591 E(kin)=783.116 temperature=976.660 | | Etotal =914.475 grad(E)=99.894 E(BOND)=278.159 E(ANGL)=446.711 | | E(IMPR)=136.623 E(VDW )=20.432 E(CDIH)=10.928 E(NOE )=21.622 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1668.502 E(kin)=783.508 temperature=977.148 | | Etotal =884.994 grad(E)=96.456 E(BOND)=259.354 E(ANGL)=421.892 | | E(IMPR)=147.739 E(VDW )=19.710 E(CDIH)=17.099 E(NOE )=19.200 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1707.703 E(kin)=793.891 temperature=990.097 | | Etotal =913.812 grad(E)=96.622 E(BOND)=307.769 E(ANGL)=407.795 | | E(IMPR)=136.551 E(VDW )=19.530 E(CDIH)=23.342 E(NOE )=18.824 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1684.857 E(kin)=791.996 temperature=987.734 | | Etotal =892.861 grad(E)=100.480 E(BOND)=280.129 E(ANGL)=429.758 | | E(IMPR)=129.484 E(VDW )=18.608 E(CDIH)=16.398 E(NOE )=18.484 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1698.833 E(kin)=771.870 temperature=962.634 | | Etotal =926.963 grad(E)=97.120 E(BOND)=291.501 E(ANGL)=464.608 | | E(IMPR)=111.308 E(VDW )=18.208 E(CDIH)=18.841 E(NOE )=22.498 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1691.441 E(kin)=819.300 temperature=1021.786 | | Etotal =872.141 grad(E)=97.096 E(BOND)=290.807 E(ANGL)=378.843 | | E(IMPR)=130.004 E(VDW )=19.976 E(CDIH)=38.059 E(NOE )=14.451 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1702.976 E(kin)=837.543 temperature=1044.537 | | Etotal =865.433 grad(E)=92.728 E(BOND)=268.374 E(ANGL)=393.343 | | E(IMPR)=137.647 E(VDW )=20.758 E(CDIH)=25.173 E(NOE )=20.137 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1729.105 E(kin)=769.568 temperature=959.763 | | Etotal =959.537 grad(E)=100.497 E(BOND)=276.448 E(ANGL)=473.029 | | E(IMPR)=148.312 E(VDW )=21.615 E(CDIH)=15.643 E(NOE )=24.489 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1707.950 E(kin)=782.156 temperature=975.462 | | Etotal =925.794 grad(E)=97.675 E(BOND)=305.254 E(ANGL)=424.693 | | E(IMPR)=133.503 E(VDW )=19.723 E(CDIH)=17.723 E(NOE )=24.899 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1693.531 E(kin)=849.566 temperature=1059.532 | | Etotal =843.965 grad(E)=93.960 E(BOND)=291.672 E(ANGL)=383.953 | | E(IMPR)=113.545 E(VDW )=18.387 E(CDIH)=18.802 E(NOE )=17.605 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1668.959 E(kin)=752.387 temperature=938.335 | | Etotal =916.572 grad(E)=99.248 E(BOND)=284.332 E(ANGL)=463.499 | | E(IMPR)=124.936 E(VDW )=18.726 E(CDIH)=12.683 E(NOE )=12.397 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1678.896 E(kin)=816.863 temperature=1018.746 | | Etotal =862.033 grad(E)=93.163 E(BOND)=293.960 E(ANGL)=409.837 | | E(IMPR)=101.167 E(VDW )=18.973 E(CDIH)=15.954 E(NOE )=22.143 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1683.253 E(kin)=786.152 temperature=980.445 | | Etotal =897.101 grad(E)=94.267 E(BOND)=277.143 E(ANGL)=465.239 | | E(IMPR)=104.850 E(VDW )=20.658 E(CDIH)=11.206 E(NOE )=18.005 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1693.077 E(kin)=784.026 temperature=977.794 | | Etotal =909.051 grad(E)=95.954 E(BOND)=297.559 E(ANGL)=447.023 | | E(IMPR)=111.419 E(VDW )=19.475 E(CDIH)=10.883 E(NOE )=22.691 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1706.334 E(kin)=832.211 temperature=1037.888 | | Etotal =874.123 grad(E)=92.205 E(BOND)=287.950 E(ANGL)=380.229 | | E(IMPR)=142.131 E(VDW )=18.983 E(CDIH)=21.940 E(NOE )=22.890 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1691.372 E(kin)=832.766 temperature=1038.580 | | Etotal =858.605 grad(E)=94.801 E(BOND)=283.850 E(ANGL)=405.466 | | E(IMPR)=102.387 E(VDW )=20.183 E(CDIH)=13.049 E(NOE )=33.670 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1669.190 E(kin)=822.737 temperature=1026.072 | | Etotal =846.453 grad(E)=94.637 E(BOND)=261.504 E(ANGL)=400.735 | | E(IMPR)=118.158 E(VDW )=22.339 E(CDIH)=10.646 E(NOE )=33.070 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1694.228 E(kin)=835.460 temperature=1041.940 | | Etotal =858.768 grad(E)=93.843 E(BOND)=300.241 E(ANGL)=397.525 | | E(IMPR)=91.084 E(VDW )=23.446 E(CDIH)=21.426 E(NOE )=25.046 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1711.719 E(kin)=802.996 temperature=1001.452 | | Etotal =908.723 grad(E)=98.365 E(BOND)=308.686 E(ANGL)=398.373 | | E(IMPR)=122.651 E(VDW )=25.410 E(CDIH)=21.724 E(NOE )=31.879 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1692.327 E(kin)=807.359 temperature=1006.894 | | Etotal =884.968 grad(E)=99.624 E(BOND)=274.085 E(ANGL)=445.365 | | E(IMPR)=110.383 E(VDW )=23.358 E(CDIH)=19.221 E(NOE )=12.557 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1697.887 E(kin)=769.625 temperature=959.834 | | Etotal =928.262 grad(E)=101.791 E(BOND)=299.035 E(ANGL)=422.821 | | E(IMPR)=147.948 E(VDW )=24.676 E(CDIH)=21.521 E(NOE )=12.261 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1691.326 E(kin)=803.946 temperature=1002.637 | | Etotal =887.379 grad(E)=102.007 E(BOND)=306.155 E(ANGL)=397.710 | | E(IMPR)=128.985 E(VDW )=21.836 E(CDIH)=15.262 E(NOE )=17.430 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1680.692 E(kin)=829.514 temperature=1034.524 | | Etotal =851.178 grad(E)=91.948 E(BOND)=286.837 E(ANGL)=392.888 | | E(IMPR)=117.923 E(VDW )=19.933 E(CDIH)=12.213 E(NOE )=21.384 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1687.340 E(kin)=780.640 temperature=973.570 | | Etotal =906.700 grad(E)=101.294 E(BOND)=297.308 E(ANGL)=414.591 | | E(IMPR)=118.894 E(VDW )=19.291 E(CDIH)=21.097 E(NOE )=35.520 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1676.363 E(kin)=809.943 temperature=1010.116 | | Etotal =866.420 grad(E)=99.224 E(BOND)=280.657 E(ANGL)=418.465 | | E(IMPR)=114.885 E(VDW )=19.059 E(CDIH)=15.159 E(NOE )=18.195 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1690.945 E(kin)=874.731 temperature=1090.916 | | Etotal =816.214 grad(E)=95.476 E(BOND)=251.641 E(ANGL)=390.321 | | E(IMPR)=107.168 E(VDW )=17.520 E(CDIH)=25.389 E(NOE )=24.175 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1692.678 E(kin)=750.384 temperature=935.837 | | Etotal =942.294 grad(E)=101.251 E(BOND)=264.594 E(ANGL)=484.281 | | E(IMPR)=138.113 E(VDW )=17.698 E(CDIH)=18.508 E(NOE )=19.100 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1671.500 E(kin)=840.062 temperature=1047.679 | | Etotal =831.438 grad(E)=99.784 E(BOND)=242.840 E(ANGL)=405.030 | | E(IMPR)=124.926 E(VDW )=16.022 E(CDIH)=14.407 E(NOE )=28.214 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1692.526 E(kin)=829.758 temperature=1034.829 | | Etotal =862.768 grad(E)=96.222 E(BOND)=325.560 E(ANGL)=373.582 | | E(IMPR)=101.055 E(VDW )=16.114 E(CDIH)=24.473 E(NOE )=21.984 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1689.763 E(kin)=795.340 temperature=991.904 | | Etotal =894.424 grad(E)=101.209 E(BOND)=279.409 E(ANGL)=429.295 | | E(IMPR)=130.332 E(VDW )=15.704 E(CDIH)=21.482 E(NOE )=18.201 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1727.843 E(kin)=786.756 temperature=981.198 | | Etotal =941.087 grad(E)=103.897 E(BOND)=343.480 E(ANGL)=415.060 | | E(IMPR)=122.298 E(VDW )=15.189 E(CDIH)=17.888 E(NOE )=27.172 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1693.337 E(kin)=766.491 temperature=955.925 | | Etotal =926.846 grad(E)=102.818 E(BOND)=335.953 E(ANGL)=393.171 | | E(IMPR)=130.163 E(VDW )=14.832 E(CDIH)=21.345 E(NOE )=31.380 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1693.154 E(kin)=797.044 temperature=994.029 | | Etotal =896.110 grad(E)=101.758 E(BOND)=316.981 E(ANGL)=435.174 | | E(IMPR)=82.278 E(VDW )=16.600 E(CDIH)=20.392 E(NOE )=24.685 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1680.757 E(kin)=794.203 temperature=990.486 | | Etotal =886.554 grad(E)=97.087 E(BOND)=282.213 E(ANGL)=450.354 | | E(IMPR)=93.694 E(VDW )=16.334 E(CDIH)=19.670 E(NOE )=24.288 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1672.059 E(kin)=829.612 temperature=1034.646 | | Etotal =842.447 grad(E)=92.215 E(BOND)=314.582 E(ANGL)=367.723 | | E(IMPR)=90.116 E(VDW )=15.214 E(CDIH)=21.836 E(NOE )=32.976 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1675.048 E(kin)=795.906 temperature=992.610 | | Etotal =879.142 grad(E)=96.261 E(BOND)=325.507 E(ANGL)=404.253 | | E(IMPR)=96.048 E(VDW )=15.447 E(CDIH)=18.623 E(NOE )=19.263 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1657.141 E(kin)=792.519 temperature=988.386 | | Etotal =864.621 grad(E)=97.638 E(BOND)=257.965 E(ANGL)=439.896 | | E(IMPR)=119.049 E(VDW )=13.705 E(CDIH)=17.659 E(NOE )=16.348 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1662.058 E(kin)=778.253 temperature=970.594 | | Etotal =883.805 grad(E)=98.583 E(BOND)=311.539 E(ANGL)=429.076 | | E(IMPR)=99.864 E(VDW )=12.821 E(CDIH)=16.142 E(NOE )=14.362 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1646.030 E(kin)=788.509 temperature=983.385 | | Etotal =857.520 grad(E)=96.595 E(BOND)=322.324 E(ANGL)=361.197 | | E(IMPR)=116.517 E(VDW )=12.017 E(CDIH)=20.682 E(NOE )=24.784 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1672.490 E(kin)=783.783 temperature=977.490 | | Etotal =888.708 grad(E)=101.941 E(BOND)=267.951 E(ANGL)=449.489 | | E(IMPR)=119.657 E(VDW )=12.500 E(CDIH)=19.777 E(NOE )=19.334 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1676.131 E(kin)=794.515 temperature=990.875 | | Etotal =881.616 grad(E)=99.052 E(BOND)=288.412 E(ANGL)=424.903 | | E(IMPR)=110.820 E(VDW )=13.874 E(CDIH)=17.458 E(NOE )=26.148 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1667.036 E(kin)=829.397 temperature=1034.378 | | Etotal =837.639 grad(E)=96.438 E(BOND)=275.544 E(ANGL)=390.181 | | E(IMPR)=110.243 E(VDW )=14.171 E(CDIH)=16.648 E(NOE )=30.852 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1692.728 E(kin)=823.958 temperature=1027.595 | | Etotal =868.770 grad(E)=97.669 E(BOND)=285.153 E(ANGL)=407.977 | | E(IMPR)=105.360 E(VDW )=14.693 E(CDIH)=20.768 E(NOE )=34.819 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1681.602 E(kin)=852.104 temperature=1062.697 | | Etotal =829.498 grad(E)=96.514 E(BOND)=314.577 E(ANGL)=352.119 | | E(IMPR)=105.789 E(VDW )=14.397 E(CDIH)=11.244 E(NOE )=31.373 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1664.518 E(kin)=828.587 temperature=1033.368 | | Etotal =835.931 grad(E)=96.506 E(BOND)=273.965 E(ANGL)=399.891 | | E(IMPR)=107.254 E(VDW )=14.749 E(CDIH)=11.711 E(NOE )=28.361 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1678.297 E(kin)=800.705 temperature=998.595 | | Etotal =877.592 grad(E)=98.280 E(BOND)=278.759 E(ANGL)=402.801 | | E(IMPR)=120.226 E(VDW )=15.045 E(CDIH)=19.448 E(NOE )=41.312 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1671.570 E(kin)=858.305 temperature=1070.430 | | Etotal =813.265 grad(E)=98.247 E(BOND)=254.853 E(ANGL)=393.327 | | E(IMPR)=123.188 E(VDW )=14.855 E(CDIH)=15.072 E(NOE )=11.970 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1655.049 E(kin)=817.608 temperature=1019.676 | | Etotal =837.440 grad(E)=95.131 E(BOND)=269.864 E(ANGL)=419.443 | | E(IMPR)=90.941 E(VDW )=17.056 E(CDIH)=14.930 E(NOE )=25.206 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1672.832 E(kin)=798.969 temperature=996.430 | | Etotal =873.863 grad(E)=101.255 E(BOND)=304.637 E(ANGL)=387.054 | | E(IMPR)=130.596 E(VDW )=17.232 E(CDIH)=14.957 E(NOE )=19.388 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1675.090 E(kin)=800.949 temperature=998.899 | | Etotal =874.141 grad(E)=97.479 E(BOND)=309.051 E(ANGL)=395.590 | | E(IMPR)=118.555 E(VDW )=16.970 E(CDIH)=12.134 E(NOE )=21.841 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1687.125 E(kin)=789.469 temperature=984.582 | | Etotal =897.656 grad(E)=102.121 E(BOND)=262.410 E(ANGL)=437.099 | | E(IMPR)=135.498 E(VDW )=17.923 E(CDIH)=19.134 E(NOE )=25.592 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1713.233 E(kin)=776.178 temperature=968.007 | | Etotal =937.054 grad(E)=105.070 E(BOND)=309.478 E(ANGL)=443.787 | | E(IMPR)=123.095 E(VDW )=16.867 E(CDIH)=13.699 E(NOE )=30.129 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1699.619 E(kin)=780.707 temperature=973.655 | | Etotal =918.911 grad(E)=103.462 E(BOND)=294.104 E(ANGL)=460.756 | | E(IMPR)=110.295 E(VDW )=15.207 E(CDIH)=16.696 E(NOE )=21.854 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1674.524 E(kin)=818.544 temperature=1020.842 | | Etotal =855.981 grad(E)=98.105 E(BOND)=303.018 E(ANGL)=382.894 | | E(IMPR)=113.830 E(VDW )=14.388 E(CDIH)=15.450 E(NOE )=26.402 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1687.307 E(kin)=825.378 temperature=1029.366 | | Etotal =861.930 grad(E)=100.532 E(BOND)=325.801 E(ANGL)=379.440 | | E(IMPR)=101.978 E(VDW )=13.738 E(CDIH)=12.641 E(NOE )=28.332 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1678.349 E(kin)=849.666 temperature=1059.657 | | Etotal =828.682 grad(E)=92.431 E(BOND)=270.372 E(ANGL)=400.347 | | E(IMPR)=98.498 E(VDW )=14.127 E(CDIH)=11.246 E(NOE )=34.093 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1676.272 E(kin)=820.772 temperature=1023.622 | | Etotal =855.500 grad(E)=98.854 E(BOND)=296.188 E(ANGL)=401.033 | | E(IMPR)=101.253 E(VDW )=15.103 E(CDIH)=18.168 E(NOE )=23.756 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1679.279 E(kin)=813.833 temperature=1014.968 | | Etotal =865.445 grad(E)=94.512 E(BOND)=275.898 E(ANGL)=431.789 | | E(IMPR)=96.686 E(VDW )=17.765 E(CDIH)=25.009 E(NOE )=18.299 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1690.530 E(kin)=812.106 temperature=1012.814 | | Etotal =878.423 grad(E)=96.944 E(BOND)=313.937 E(ANGL)=399.093 | | E(IMPR)=110.140 E(VDW )=18.189 E(CDIH)=21.228 E(NOE )=15.837 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1681.089 E(kin)=742.537 temperature=926.051 | | Etotal =938.552 grad(E)=102.192 E(BOND)=331.034 E(ANGL)=446.098 | | E(IMPR)=100.276 E(VDW )=18.196 E(CDIH)=21.567 E(NOE )=21.381 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1676.050 E(kin)=819.792 temperature=1022.399 | | Etotal =856.258 grad(E)=92.901 E(BOND)=300.109 E(ANGL)=384.669 | | E(IMPR)=106.245 E(VDW )=19.557 E(CDIH)=20.358 E(NOE )=25.320 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1693.856 E(kin)=775.698 temperature=967.408 | | Etotal =918.158 grad(E)=98.198 E(BOND)=316.120 E(ANGL)=442.236 | | E(IMPR)=103.115 E(VDW )=18.907 E(CDIH)=16.657 E(NOE )=21.123 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1692.717 E(kin)=775.651 temperature=967.350 | | Etotal =917.066 grad(E)=100.797 E(BOND)=304.486 E(ANGL)=461.269 | | E(IMPR)=96.322 E(VDW )=18.697 E(CDIH)=18.610 E(NOE )=17.682 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1678.346 E(kin)=798.673 temperature=996.061 | | Etotal =879.673 grad(E)=96.652 E(BOND)=309.339 E(ANGL)=403.375 | | E(IMPR)=102.691 E(VDW )=18.560 E(CDIH)=14.133 E(NOE )=31.576 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1691.687 E(kin)=782.279 temperature=975.615 | | Etotal =909.408 grad(E)=97.957 E(BOND)=303.504 E(ANGL)=435.315 | | E(IMPR)=116.070 E(VDW )=19.167 E(CDIH)=13.412 E(NOE )=21.941 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1703.244 E(kin)=733.799 temperature=915.154 | | Etotal =969.445 grad(E)=99.776 E(BOND)=322.084 E(ANGL)=470.085 | | E(IMPR)=122.547 E(VDW )=19.016 E(CDIH)=13.648 E(NOE )=22.064 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1709.584 E(kin)=847.156 temperature=1056.526 | | Etotal =862.428 grad(E)=91.671 E(BOND)=284.823 E(ANGL)=414.096 | | E(IMPR)=110.332 E(VDW )=20.064 E(CDIH)=14.122 E(NOE )=18.992 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1661.119 E(kin)=800.727 temperature=998.622 | | Etotal =860.393 grad(E)=94.621 E(BOND)=254.332 E(ANGL)=442.127 | | E(IMPR)=109.871 E(VDW )=16.840 E(CDIH)=12.058 E(NOE )=25.165 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1658.193 E(kin)=784.363 temperature=978.214 | | Etotal =873.830 grad(E)=98.651 E(BOND)=270.527 E(ANGL)=428.168 | | E(IMPR)=121.848 E(VDW )=16.145 E(CDIH)=10.190 E(NOE )=26.952 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1667.715 E(kin)=806.733 temperature=1006.113 | | Etotal =860.982 grad(E)=91.763 E(BOND)=327.688 E(ANGL)=370.055 | | E(IMPR)=91.682 E(VDW )=15.083 E(CDIH)=18.811 E(NOE )=37.662 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1702.553 E(kin)=794.987 temperature=991.464 | | Etotal =907.566 grad(E)=98.925 E(BOND)=339.553 E(ANGL)=409.072 | | E(IMPR)=106.554 E(VDW )=15.573 E(CDIH)=18.678 E(NOE )=18.135 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1691.568 E(kin)=799.304 temperature=996.848 | | Etotal =892.263 grad(E)=95.810 E(BOND)=285.889 E(ANGL)=427.132 | | E(IMPR)=119.753 E(VDW )=15.514 E(CDIH)=19.203 E(NOE )=24.773 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1691.562 E(kin)=784.236 temperature=978.055 | | Etotal =907.327 grad(E)=95.254 E(BOND)=311.828 E(ANGL)=417.218 | | E(IMPR)=122.300 E(VDW )=15.530 E(CDIH)=20.454 E(NOE )=19.997 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1694.442 E(kin)=764.052 temperature=952.884 | | Etotal =930.390 grad(E)=98.969 E(BOND)=300.474 E(ANGL)=453.529 | | E(IMPR)=120.602 E(VDW )=15.691 E(CDIH)=14.796 E(NOE )=25.298 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1681.158 E(kin)=788.607 temperature=983.507 | | Etotal =892.551 grad(E)=94.929 E(BOND)=309.361 E(ANGL)=417.180 | | E(IMPR)=100.264 E(VDW )=16.802 E(CDIH)=19.749 E(NOE )=29.194 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1689.667 E(kin)=790.661 temperature=986.068 | | Etotal =899.007 grad(E)=95.865 E(BOND)=321.200 E(ANGL)=411.151 | | E(IMPR)=103.670 E(VDW )=18.767 E(CDIH)=21.786 E(NOE )=22.432 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1699.262 E(kin)=863.430 temperature=1076.822 | | Etotal =835.832 grad(E)=93.688 E(BOND)=262.483 E(ANGL)=403.483 | | E(IMPR)=107.299 E(VDW )=20.034 E(CDIH)=24.239 E(NOE )=18.292 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1705.663 E(kin)=794.674 temperature=991.073 | | Etotal =910.990 grad(E)=97.947 E(BOND)=310.419 E(ANGL)=419.553 | | E(IMPR)=113.346 E(VDW )=18.958 E(CDIH)=25.396 E(NOE )=23.317 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1676.265 E(kin)=852.401 temperature=1063.068 | | Etotal =823.864 grad(E)=93.772 E(BOND)=310.748 E(ANGL)=358.714 | | E(IMPR)=97.386 E(VDW )=18.841 E(CDIH)=18.089 E(NOE )=20.085 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1679.703 E(kin)=813.399 temperature=1014.427 | | Etotal =866.304 grad(E)=95.603 E(BOND)=294.547 E(ANGL)=416.956 | | E(IMPR)=96.315 E(VDW )=18.364 E(CDIH)=19.699 E(NOE )=20.424 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1692.526 E(kin)=794.561 temperature=990.932 | | Etotal =897.966 grad(E)=98.023 E(BOND)=311.891 E(ANGL)=404.936 | | E(IMPR)=121.126 E(VDW )=15.888 E(CDIH)=20.642 E(NOE )=23.482 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1679.573 E(kin)=821.052 temperature=1023.971 | | Etotal =858.521 grad(E)=96.435 E(BOND)=310.252 E(ANGL)=379.965 | | E(IMPR)=111.900 E(VDW )=14.654 E(CDIH)=16.182 E(NOE )=25.568 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1669.006 E(kin)=777.594 temperature=969.772 | | Etotal =891.412 grad(E)=99.688 E(BOND)=290.556 E(ANGL)=433.236 | | E(IMPR)=120.625 E(VDW )=15.270 E(CDIH)=16.688 E(NOE )=15.037 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1660.367 E(kin)=785.938 temperature=980.178 | | Etotal =874.429 grad(E)=94.770 E(BOND)=278.005 E(ANGL)=454.975 | | E(IMPR)=91.440 E(VDW )=16.279 E(CDIH)=18.421 E(NOE )=15.310 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1683.258 E(kin)=847.501 temperature=1056.956 | | Etotal =835.758 grad(E)=95.852 E(BOND)=294.066 E(ANGL)=383.038 | | E(IMPR)=99.462 E(VDW )=17.364 E(CDIH)=19.470 E(NOE )=22.357 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1704.239 E(kin)=827.342 temperature=1031.816 | | Etotal =876.897 grad(E)=98.996 E(BOND)=279.926 E(ANGL)=418.935 | | E(IMPR)=123.491 E(VDW )=18.304 E(CDIH)=15.543 E(NOE )=20.698 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1676.608 E(kin)=755.836 temperature=942.637 | | Etotal =920.772 grad(E)=102.645 E(BOND)=329.034 E(ANGL)=431.331 | | E(IMPR)=106.384 E(VDW )=20.223 E(CDIH)=19.931 E(NOE )=13.868 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1722.586 E(kin)=791.661 temperature=987.316 | | Etotal =930.926 grad(E)=100.275 E(BOND)=268.105 E(ANGL)=472.279 | | E(IMPR)=122.756 E(VDW )=19.903 E(CDIH)=23.950 E(NOE )=23.931 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1687.970 E(kin)=818.583 temperature=1020.891 | | Etotal =869.387 grad(E)=97.248 E(BOND)=281.848 E(ANGL)=387.593 | | E(IMPR)=136.180 E(VDW )=19.225 E(CDIH)=30.581 E(NOE )=13.961 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1715.763 E(kin)=781.215 temperature=974.288 | | Etotal =934.547 grad(E)=96.959 E(BOND)=334.467 E(ANGL)=435.090 | | E(IMPR)=101.315 E(VDW )=20.902 E(CDIH)=24.094 E(NOE )=18.679 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1694.729 E(kin)=790.533 temperature=985.909 | | Etotal =904.197 grad(E)=96.788 E(BOND)=330.477 E(ANGL)=388.409 | | E(IMPR)=122.771 E(VDW )=22.293 E(CDIH)=21.230 E(NOE )=19.017 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1708.426 E(kin)=802.331 temperature=1000.623 | | Etotal =906.095 grad(E)=96.247 E(BOND)=311.378 E(ANGL)=396.906 | | E(IMPR)=121.128 E(VDW )=21.992 E(CDIH)=19.280 E(NOE )=35.412 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1717.472 E(kin)=838.030 temperature=1045.144 | | Etotal =879.442 grad(E)=99.251 E(BOND)=281.516 E(ANGL)=409.237 | | E(IMPR)=119.876 E(VDW )=23.149 E(CDIH)=24.305 E(NOE )=21.360 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1692.302 E(kin)=768.656 temperature=958.626 | | Etotal =923.646 grad(E)=100.323 E(BOND)=275.446 E(ANGL)=459.842 | | E(IMPR)=119.309 E(VDW )=26.530 E(CDIH)=25.782 E(NOE )=16.738 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1742.084 E(kin)=790.484 temperature=985.848 | | Etotal =951.600 grad(E)=99.333 E(BOND)=279.530 E(ANGL)=471.967 | | E(IMPR)=121.484 E(VDW )=25.652 E(CDIH)=30.557 E(NOE )=22.411 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1738.113 E(kin)=811.124 temperature=1011.589 | | Etotal =926.989 grad(E)=100.888 E(BOND)=370.136 E(ANGL)=383.675 | | E(IMPR)=100.641 E(VDW )=24.011 E(CDIH)=27.109 E(NOE )=21.418 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1730.400 E(kin)=781.541 temperature=974.695 | | Etotal =948.858 grad(E)=102.181 E(BOND)=307.173 E(ANGL)=456.101 | | E(IMPR)=113.809 E(VDW )=22.727 E(CDIH)=28.608 E(NOE )=20.440 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1721.527 E(kin)=866.371 temperature=1080.490 | | Etotal =855.157 grad(E)=97.615 E(BOND)=307.553 E(ANGL)=381.334 | | E(IMPR)=97.700 E(VDW )=20.430 E(CDIH)=25.014 E(NOE )=23.125 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1717.129 E(kin)=758.312 temperature=945.725 | | Etotal =958.817 grad(E)=101.868 E(BOND)=283.070 E(ANGL)=487.305 | | E(IMPR)=111.650 E(VDW )=19.390 E(CDIH)=31.281 E(NOE )=26.120 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1733.427 E(kin)=833.207 temperature=1039.129 | | Etotal =900.220 grad(E)=99.312 E(BOND)=314.160 E(ANGL)=407.403 | | E(IMPR)=112.968 E(VDW )=19.161 E(CDIH)=27.367 E(NOE )=19.162 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1715.954 E(kin)=780.349 temperature=973.209 | | Etotal =935.605 grad(E)=102.419 E(BOND)=267.108 E(ANGL)=487.497 | | E(IMPR)=104.843 E(VDW )=19.592 E(CDIH)=23.899 E(NOE )=32.664 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1708.582 E(kin)=794.898 temperature=991.353 | | Etotal =913.684 grad(E)=100.922 E(BOND)=298.256 E(ANGL)=442.892 | | E(IMPR)=102.695 E(VDW )=20.361 E(CDIH)=18.278 E(NOE )=31.201 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1711.263 E(kin)=828.854 temperature=1033.701 | | Etotal =882.409 grad(E)=101.282 E(BOND)=291.278 E(ANGL)=405.561 | | E(IMPR)=119.693 E(VDW )=22.798 E(CDIH)=18.771 E(NOE )=24.309 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1695.594 E(kin)=779.514 temperature=972.167 | | Etotal =916.080 grad(E)=101.350 E(BOND)=329.437 E(ANGL)=427.963 | | E(IMPR)=104.971 E(VDW )=22.622 E(CDIH)=19.258 E(NOE )=11.829 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1718.445 E(kin)=773.670 temperature=964.878 | | Etotal =944.775 grad(E)=105.003 E(BOND)=306.945 E(ANGL)=461.217 | | E(IMPR)=114.164 E(VDW )=23.620 E(CDIH)=20.138 E(NOE )=18.691 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1718.543 E(kin)=849.417 temperature=1059.346 | | Etotal =869.127 grad(E)=100.114 E(BOND)=314.884 E(ANGL)=377.558 | | E(IMPR)=114.366 E(VDW )=24.477 E(CDIH)=26.741 E(NOE )=11.100 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1724.720 E(kin)=835.865 temperature=1042.445 | | Etotal =888.855 grad(E)=100.246 E(BOND)=334.269 E(ANGL)=381.577 | | E(IMPR)=101.845 E(VDW )=25.564 E(CDIH)=25.748 E(NOE )=19.851 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1731.519 E(kin)=814.433 temperature=1015.716 | | Etotal =917.086 grad(E)=98.308 E(BOND)=299.136 E(ANGL)=428.550 | | E(IMPR)=111.159 E(VDW )=25.438 E(CDIH)=24.069 E(NOE )=28.734 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1718.996 E(kin)=820.071 temperature=1022.748 | | Etotal =898.924 grad(E)=98.436 E(BOND)=299.254 E(ANGL)=433.263 | | E(IMPR)=97.969 E(VDW )=24.648 E(CDIH)=21.102 E(NOE )=22.688 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1720.185 E(kin)=797.797 temperature=994.969 | | Etotal =922.388 grad(E)=101.610 E(BOND)=309.106 E(ANGL)=411.765 | | E(IMPR)=129.658 E(VDW )=21.698 E(CDIH)=22.407 E(NOE )=27.754 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1709.636 E(kin)=779.533 temperature=972.191 | | Etotal =930.103 grad(E)=103.658 E(BOND)=317.843 E(ANGL)=425.372 | | E(IMPR)=135.082 E(VDW )=20.314 E(CDIH)=18.690 E(NOE )=12.802 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1713.586 E(kin)=841.563 temperature=1049.550 | | Etotal =872.024 grad(E)=98.759 E(BOND)=288.057 E(ANGL)=437.923 | | E(IMPR)=95.179 E(VDW )=19.947 E(CDIH)=18.627 E(NOE )=12.290 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1704.959 E(kin)=777.170 temperature=969.244 | | Etotal =927.789 grad(E)=98.516 E(BOND)=325.674 E(ANGL)=448.081 | | E(IMPR)=90.295 E(VDW )=19.858 E(CDIH)=18.075 E(NOE )=25.806 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1684.023 E(kin)=898.829 temperature=1120.970 | | Etotal =785.193 grad(E)=91.160 E(BOND)=275.514 E(ANGL)=377.682 | | E(IMPR)=82.478 E(VDW )=20.637 E(CDIH)=14.753 E(NOE )=14.130 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1701.011 E(kin)=787.626 temperature=982.283 | | Etotal =913.385 grad(E)=96.189 E(BOND)=324.113 E(ANGL)=427.293 | | E(IMPR)=101.970 E(VDW )=20.552 E(CDIH)=19.353 E(NOE )=20.103 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1696.043 E(kin)=780.981 temperature=973.996 | | Etotal =915.062 grad(E)=102.097 E(BOND)=328.883 E(ANGL)=415.309 | | E(IMPR)=114.569 E(VDW )=19.671 E(CDIH)=16.806 E(NOE )=19.824 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1702.370 E(kin)=825.989 temperature=1030.128 | | Etotal =876.380 grad(E)=97.476 E(BOND)=270.158 E(ANGL)=415.920 | | E(IMPR)=122.039 E(VDW )=20.068 E(CDIH)=17.954 E(NOE )=30.242 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1698.200 E(kin)=809.155 temperature=1009.133 | | Etotal =889.045 grad(E)=99.000 E(BOND)=291.308 E(ANGL)=437.863 | | E(IMPR)=105.189 E(VDW )=19.100 E(CDIH)=16.837 E(NOE )=18.749 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1719.919 E(kin)=790.399 temperature=985.742 | | Etotal =929.520 grad(E)=100.635 E(BOND)=303.911 E(ANGL)=460.014 | | E(IMPR)=97.636 E(VDW )=16.537 E(CDIH)=22.785 E(NOE )=28.637 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1678.562 E(kin)=810.468 temperature=1010.771 | | Etotal =868.094 grad(E)=95.170 E(BOND)=286.119 E(ANGL)=422.042 | | E(IMPR)=106.147 E(VDW )=15.681 E(CDIH)=17.257 E(NOE )=20.847 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1677.205 E(kin)=808.437 temperature=1008.237 | | Etotal =868.768 grad(E)=95.488 E(BOND)=290.010 E(ANGL)=426.063 | | E(IMPR)=92.423 E(VDW )=14.994 E(CDIH)=20.828 E(NOE )=24.449 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1686.724 E(kin)=831.990 temperature=1037.612 | | Etotal =854.734 grad(E)=92.807 E(BOND)=258.603 E(ANGL)=433.110 | | E(IMPR)=104.063 E(VDW )=16.249 E(CDIH)=22.874 E(NOE )=19.833 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1676.024 E(kin)=786.175 temperature=980.474 | | Etotal =889.849 grad(E)=96.192 E(BOND)=345.735 E(ANGL)=386.530 | | E(IMPR)=103.929 E(VDW )=14.903 E(CDIH)=22.125 E(NOE )=16.627 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1711.270 E(kin)=800.228 temperature=998.000 | | Etotal =911.041 grad(E)=102.130 E(BOND)=282.045 E(ANGL)=456.385 | | E(IMPR)=105.464 E(VDW )=14.097 E(CDIH)=28.445 E(NOE )=24.605 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2811.565 E(kin)=828.452 temperature=1033.199 | | Etotal =1983.113 grad(E)=107.865 E(BOND)=303.405 E(ANGL)=416.033 | | E(IMPR)=79.701 E(VDW )=9.238 E(CDIH)=1155.006 E(NOE )=19.729 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1489.705 E(kin)=767.504 temperature=957.189 | | Etotal =722.201 grad(E)=76.243 E(BOND)=196.417 E(ANGL)=328.610 | | E(IMPR)=74.290 E(VDW )=19.086 E(CDIH)=23.214 E(NOE )=80.584 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00757 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1496.483 E(kin)=767.504 temperature=957.189 | | Etotal =728.979 grad(E)=76.244 E(BOND)=196.417 E(ANGL)=328.610 | | E(IMPR)=74.290 E(VDW )=25.864 E(CDIH)=23.214 E(NOE )=80.584 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1524.055 E(kin)=756.393 temperature=943.332 | | Etotal =767.662 grad(E)=79.510 E(BOND)=205.496 E(ANGL)=307.611 | | E(IMPR)=79.837 E(VDW )=20.412 E(CDIH)=17.731 E(NOE )=136.574 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04815 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1531.271 E(kin)=756.393 temperature=943.332 | | Etotal =774.878 grad(E)=79.514 E(BOND)=205.496 E(ANGL)=307.611 | | E(IMPR)=79.837 E(VDW )=27.628 E(CDIH)=17.731 E(NOE )=136.574 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1360.747 E(kin)=684.864 temperature=854.125 | | Etotal =675.883 grad(E)=72.453 E(BOND)=181.970 E(ANGL)=332.438 | | E(IMPR)=60.099 E(VDW )=22.194 E(CDIH)=26.605 E(NOE )=52.576 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00485 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1368.311 E(kin)=684.864 temperature=854.125 | | Etotal =683.447 grad(E)=72.456 E(BOND)=181.970 E(ANGL)=332.438 | | E(IMPR)=60.099 E(VDW )=29.759 E(CDIH)=26.605 E(NOE )=52.576 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1348.743 E(kin)=645.418 temperature=804.930 | | Etotal =703.325 grad(E)=71.359 E(BOND)=182.371 E(ANGL)=330.062 | | E(IMPR)=60.879 E(VDW )=28.740 E(CDIH)=36.071 E(NOE )=65.202 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00616 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1358.394 E(kin)=645.418 temperature=804.930 | | Etotal =712.976 grad(E)=71.367 E(BOND)=182.371 E(ANGL)=330.062 | | E(IMPR)=60.879 E(VDW )=38.391 E(CDIH)=36.071 E(NOE )=65.202 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1270.511 E(kin)=610.262 temperature=761.085 | | Etotal =660.249 grad(E)=72.560 E(BOND)=191.868 E(ANGL)=301.347 | | E(IMPR)=61.170 E(VDW )=29.528 E(CDIH)=55.820 E(NOE )=20.515 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01478 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1279.926 E(kin)=610.262 temperature=761.085 | | Etotal =669.664 grad(E)=72.567 E(BOND)=191.868 E(ANGL)=301.347 | | E(IMPR)=61.170 E(VDW )=38.944 E(CDIH)=55.820 E(NOE )=20.515 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1215.545 E(kin)=573.490 temperature=715.225 | | Etotal =642.056 grad(E)=69.635 E(BOND)=165.143 E(ANGL)=269.633 | | E(IMPR)=68.111 E(VDW )=24.415 E(CDIH)=33.644 E(NOE )=81.109 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02175 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1222.740 E(kin)=573.490 temperature=715.225 | | Etotal =649.250 grad(E)=69.648 E(BOND)=165.143 E(ANGL)=269.633 | | E(IMPR)=68.111 E(VDW )=31.609 E(CDIH)=33.644 E(NOE )=81.109 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1132.909 E(kin)=540.419 temperature=673.980 | | Etotal =592.491 grad(E)=69.826 E(BOND)=161.783 E(ANGL)=260.382 | | E(IMPR)=63.347 E(VDW )=37.087 E(CDIH)=17.225 E(NOE )=52.667 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03689 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1144.179 E(kin)=540.419 temperature=673.980 | | Etotal =603.760 grad(E)=69.825 E(BOND)=161.783 E(ANGL)=260.382 | | E(IMPR)=63.347 E(VDW )=48.357 E(CDIH)=17.225 E(NOE )=52.667 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1069.322 E(kin)=504.926 temperature=629.716 | | Etotal =564.396 grad(E)=68.466 E(BOND)=150.147 E(ANGL)=236.434 | | E(IMPR)=72.325 E(VDW )=36.074 E(CDIH)=12.385 E(NOE )=57.032 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04953 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1079.532 E(kin)=504.926 temperature=629.716 | | Etotal =574.605 grad(E)=68.479 E(BOND)=150.147 E(ANGL)=236.434 | | E(IMPR)=72.325 E(VDW )=46.283 E(CDIH)=12.385 E(NOE )=57.032 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=966.281 E(kin)=440.802 temperature=549.744 | | Etotal =525.479 grad(E)=61.515 E(BOND)=143.021 E(ANGL)=210.640 | | E(IMPR)=58.730 E(VDW )=27.037 E(CDIH)=10.557 E(NOE )=75.494 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999534 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=972.944 E(kin)=440.802 temperature=549.744 | | Etotal =532.142 grad(E)=61.527 E(BOND)=143.021 E(ANGL)=210.640 | | E(IMPR)=58.730 E(VDW )=33.699 E(CDIH)=10.557 E(NOE )=75.494 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=908.897 E(kin)=400.399 temperature=499.356 | | Etotal =508.497 grad(E)=63.463 E(BOND)=143.353 E(ANGL)=197.087 | | E(IMPR)=57.868 E(VDW )=31.851 E(CDIH)=20.233 E(NOE )=58.107 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998711 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=916.974 E(kin)=400.399 temperature=499.356 | | Etotal =516.575 grad(E)=63.484 E(BOND)=143.353 E(ANGL)=197.087 | | E(IMPR)=57.868 E(VDW )=39.928 E(CDIH)=20.233 E(NOE )=58.107 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=821.037 E(kin)=348.734 temperature=434.922 | | Etotal =472.303 grad(E)=62.997 E(BOND)=116.987 E(ANGL)=200.061 | | E(IMPR)=53.121 E(VDW )=25.342 E(CDIH)=34.425 E(NOE )=42.366 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966494 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=825.271 E(kin)=348.734 temperature=434.922 | | Etotal =476.536 grad(E)=62.999 E(BOND)=116.987 E(ANGL)=200.061 | | E(IMPR)=53.121 E(VDW )=29.576 E(CDIH)=34.425 E(NOE )=42.366 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=763.517 E(kin)=315.167 temperature=393.058 | | Etotal =448.350 grad(E)=59.042 E(BOND)=121.572 E(ANGL)=166.381 | | E(IMPR)=36.721 E(VDW )=35.216 E(CDIH)=55.923 E(NOE )=32.537 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982646 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=770.732 E(kin)=315.167 temperature=393.058 | | Etotal =455.565 grad(E)=59.073 E(BOND)=121.572 E(ANGL)=166.381 | | E(IMPR)=36.721 E(VDW )=42.432 E(CDIH)=55.923 E(NOE )=32.537 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=686.106 E(kin)=287.058 temperature=358.003 | | Etotal =399.048 grad(E)=57.175 E(BOND)=89.893 E(ANGL)=150.037 | | E(IMPR)=41.455 E(VDW )=23.691 E(CDIH)=41.922 E(NOE )=52.050 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02286 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=688.124 E(kin)=287.058 temperature=358.003 | | Etotal =401.066 grad(E)=57.216 E(BOND)=89.893 E(ANGL)=150.037 | | E(IMPR)=41.455 E(VDW )=25.709 E(CDIH)=41.922 E(NOE )=52.050 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=604.549 E(kin)=233.830 temperature=291.620 | | Etotal =370.719 grad(E)=51.709 E(BOND)=80.968 E(ANGL)=136.249 | | E(IMPR)=42.632 E(VDW )=23.491 E(CDIH)=32.336 E(NOE )=55.043 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972068 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=607.600 E(kin)=233.830 temperature=291.620 | | Etotal =373.769 grad(E)=51.735 E(BOND)=80.968 E(ANGL)=136.249 | | E(IMPR)=42.632 E(VDW )=26.541 E(CDIH)=32.336 E(NOE )=55.043 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=512.876 E(kin)=201.075 temperature=250.769 | | Etotal =311.801 grad(E)=45.888 E(BOND)=76.330 E(ANGL)=108.399 | | E(IMPR)=29.101 E(VDW )=19.639 E(CDIH)=20.182 E(NOE )=58.150 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00308 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=515.044 E(kin)=201.075 temperature=250.769 | | Etotal =313.969 grad(E)=45.911 E(BOND)=76.330 E(ANGL)=108.399 | | E(IMPR)=29.101 E(VDW )=21.807 E(CDIH)=20.182 E(NOE )=58.150 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=429.839 E(kin)=159.782 temperature=199.271 | | Etotal =270.057 grad(E)=43.476 E(BOND)=49.380 E(ANGL)=100.270 | | E(IMPR)=24.099 E(VDW )=15.468 E(CDIH)=24.424 E(NOE )=56.416 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996354 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=430.997 E(kin)=159.782 temperature=199.271 | | Etotal =271.215 grad(E)=43.476 E(BOND)=49.380 E(ANGL)=100.270 | | E(IMPR)=24.099 E(VDW )=16.626 E(CDIH)=24.424 E(NOE )=56.416 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=352.570 E(kin)=119.543 temperature=149.087 | | Etotal =233.027 grad(E)=38.401 E(BOND)=49.020 E(ANGL)=72.736 | | E(IMPR)=16.780 E(VDW )=9.265 E(CDIH)=21.821 E(NOE )=63.405 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993916 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=351.788 E(kin)=119.543 temperature=149.087 | | Etotal =232.245 grad(E)=38.366 E(BOND)=49.020 E(ANGL)=72.736 | | E(IMPR)=16.780 E(VDW )=8.483 E(CDIH)=21.821 E(NOE )=63.405 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=265.846 E(kin)=85.612 temperature=106.771 | | Etotal =180.233 grad(E)=30.192 E(BOND)=30.580 E(ANGL)=48.726 | | E(IMPR)=12.409 E(VDW )=11.843 E(CDIH)=28.060 E(NOE )=48.615 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06771 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =139.786 grad(E)=3.615 E(BOND)=6.053 E(ANGL)=20.679 | | E(IMPR)=3.656 E(VDW )=34.660 E(CDIH)=27.797 E(NOE )=46.940 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =133.150 grad(E)=1.501 E(BOND)=5.765 E(ANGL)=20.349 | | E(IMPR)=2.791 E(VDW )=30.849 E(CDIH)=26.487 E(NOE )=46.909 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =131.302 grad(E)=1.288 E(BOND)=5.102 E(ANGL)=20.050 | | E(IMPR)=2.584 E(VDW )=29.146 E(CDIH)=25.820 E(NOE )=48.600 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =129.620 grad(E)=1.331 E(BOND)=4.740 E(ANGL)=19.907 | | E(IMPR)=2.591 E(VDW )=28.097 E(CDIH)=25.481 E(NOE )=48.803 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =128.339 grad(E)=1.211 E(BOND)=4.658 E(ANGL)=19.262 | | E(IMPR)=2.543 E(VDW )=27.922 E(CDIH)=25.604 E(NOE )=48.350 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =127.160 grad(E)=1.062 E(BOND)=4.796 E(ANGL)=19.390 | | E(IMPR)=2.612 E(VDW )=26.752 E(CDIH)=24.864 E(NOE )=48.747 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =126.037 grad(E)=1.333 E(BOND)=4.477 E(ANGL)=19.068 | | E(IMPR)=2.553 E(VDW )=25.694 E(CDIH)=24.507 E(NOE )=49.738 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =124.521 grad(E)=1.074 E(BOND)=4.238 E(ANGL)=18.377 | | E(IMPR)=2.596 E(VDW )=24.524 E(CDIH)=24.379 E(NOE )=50.407 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =123.648 grad(E)=1.039 E(BOND)=4.295 E(ANGL)=18.384 | | E(IMPR)=2.470 E(VDW )=23.992 E(CDIH)=24.685 E(NOE )=49.822 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =122.973 grad(E)=0.825 E(BOND)=3.992 E(ANGL)=18.856 | | E(IMPR)=2.433 E(VDW )=23.045 E(CDIH)=24.858 E(NOE )=49.790 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =122.497 grad(E)=0.790 E(BOND)=4.027 E(ANGL)=18.815 | | E(IMPR)=2.523 E(VDW )=22.540 E(CDIH)=24.648 E(NOE )=49.945 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =121.963 grad(E)=0.704 E(BOND)=4.033 E(ANGL)=18.376 | | E(IMPR)=2.393 E(VDW )=22.518 E(CDIH)=24.548 E(NOE )=50.094 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =121.605 grad(E)=0.529 E(BOND)=4.180 E(ANGL)=18.151 | | E(IMPR)=2.372 E(VDW )=22.709 E(CDIH)=24.496 E(NOE )=49.696 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =121.399 grad(E)=0.471 E(BOND)=4.197 E(ANGL)=18.133 | | E(IMPR)=2.397 E(VDW )=22.527 E(CDIH)=24.514 E(NOE )=49.631 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =121.221 grad(E)=0.516 E(BOND)=4.106 E(ANGL)=18.010 | | E(IMPR)=2.393 E(VDW )=22.517 E(CDIH)=24.303 E(NOE )=49.892 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =121.064 grad(E)=0.288 E(BOND)=4.156 E(ANGL)=18.031 | | E(IMPR)=2.411 E(VDW )=22.285 E(CDIH)=24.398 E(NOE )=49.783 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =120.939 grad(E)=0.438 E(BOND)=4.108 E(ANGL)=18.065 | | E(IMPR)=2.428 E(VDW )=22.205 E(CDIH)=24.506 E(NOE )=49.628 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =120.808 grad(E)=0.362 E(BOND)=4.031 E(ANGL)=18.072 | | E(IMPR)=2.389 E(VDW )=22.100 E(CDIH)=24.358 E(NOE )=49.858 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =120.654 grad(E)=0.476 E(BOND)=4.179 E(ANGL)=18.004 | | E(IMPR)=2.459 E(VDW )=22.079 E(CDIH)=24.345 E(NOE )=49.588 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =120.474 grad(E)=0.483 E(BOND)=4.071 E(ANGL)=18.016 | | E(IMPR)=2.463 E(VDW )=21.947 E(CDIH)=24.386 E(NOE )=49.591 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =120.233 grad(E)=0.576 E(BOND)=4.069 E(ANGL)=18.282 | | E(IMPR)=2.414 E(VDW )=21.550 E(CDIH)=24.079 E(NOE )=49.840 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =119.881 grad(E)=0.452 E(BOND)=4.066 E(ANGL)=18.545 | | E(IMPR)=2.411 E(VDW )=21.382 E(CDIH)=24.201 E(NOE )=49.277 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =119.689 grad(E)=0.440 E(BOND)=4.101 E(ANGL)=18.387 | | E(IMPR)=2.390 E(VDW )=21.314 E(CDIH)=24.303 E(NOE )=49.195 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =119.523 grad(E)=0.469 E(BOND)=4.069 E(ANGL)=18.087 | | E(IMPR)=2.372 E(VDW )=21.372 E(CDIH)=24.292 E(NOE )=49.331 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =119.400 grad(E)=0.405 E(BOND)=4.057 E(ANGL)=18.089 | | E(IMPR)=2.385 E(VDW )=21.236 E(CDIH)=24.112 E(NOE )=49.521 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =119.277 grad(E)=0.466 E(BOND)=4.111 E(ANGL)=18.017 | | E(IMPR)=2.408 E(VDW )=21.077 E(CDIH)=24.102 E(NOE )=49.561 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =119.183 grad(E)=0.304 E(BOND)=4.030 E(ANGL)=17.974 | | E(IMPR)=2.417 E(VDW )=20.956 E(CDIH)=24.280 E(NOE )=49.527 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =119.096 grad(E)=0.401 E(BOND)=3.959 E(ANGL)=18.024 | | E(IMPR)=2.386 E(VDW )=20.851 E(CDIH)=24.154 E(NOE )=49.721 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =119.012 grad(E)=0.331 E(BOND)=4.004 E(ANGL)=18.046 | | E(IMPR)=2.367 E(VDW )=20.757 E(CDIH)=24.107 E(NOE )=49.731 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =118.894 grad(E)=0.385 E(BOND)=3.988 E(ANGL)=18.021 | | E(IMPR)=2.339 E(VDW )=20.586 E(CDIH)=24.052 E(NOE )=49.906 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =118.756 grad(E)=0.372 E(BOND)=4.037 E(ANGL)=17.963 | | E(IMPR)=2.332 E(VDW )=20.404 E(CDIH)=23.850 E(NOE )=50.171 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =118.631 grad(E)=0.306 E(BOND)=3.995 E(ANGL)=17.726 | | E(IMPR)=2.349 E(VDW )=20.277 E(CDIH)=23.821 E(NOE )=50.463 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =118.541 grad(E)=0.328 E(BOND)=3.945 E(ANGL)=17.652 | | E(IMPR)=2.343 E(VDW )=20.192 E(CDIH)=23.807 E(NOE )=50.602 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =118.430 grad(E)=0.331 E(BOND)=3.902 E(ANGL)=17.516 | | E(IMPR)=2.340 E(VDW )=20.096 E(CDIH)=23.709 E(NOE )=50.867 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0001 ----------------------- | Etotal =118.357 grad(E)=0.256 E(BOND)=3.940 E(ANGL)=17.492 | | E(IMPR)=2.351 E(VDW )=19.940 E(CDIH)=23.511 E(NOE )=51.122 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =118.290 grad(E)=0.330 E(BOND)=3.896 E(ANGL)=17.412 | | E(IMPR)=2.335 E(VDW )=19.942 E(CDIH)=23.421 E(NOE )=51.284 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =118.235 grad(E)=0.223 E(BOND)=3.862 E(ANGL)=17.504 | | E(IMPR)=2.352 E(VDW )=19.929 E(CDIH)=23.318 E(NOE )=51.269 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =118.145 grad(E)=0.289 E(BOND)=3.886 E(ANGL)=17.637 | | E(IMPR)=2.353 E(VDW )=19.868 E(CDIH)=23.177 E(NOE )=51.224 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =118.053 grad(E)=0.322 E(BOND)=3.921 E(ANGL)=17.670 | | E(IMPR)=2.360 E(VDW )=19.940 E(CDIH)=23.184 E(NOE )=50.978 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =117.969 grad(E)=0.220 E(BOND)=3.897 E(ANGL)=17.700 | | E(IMPR)=2.378 E(VDW )=20.022 E(CDIH)=23.197 E(NOE )=50.776 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.902 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.902 E(NOE)= 32.589 NOEPRI: RMS diff. = 0.075, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.075, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.745092E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -50.551 Energy= 0.028 C= 1.000 Equil= -70.065 Delta= -9.514 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 165.296 Energy= 0.019 C= 1.000 Equil= 147.356 Delta= -7.940 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.515 Energy= 0.062 C= 1.000 Equil= -31.762 Delta= -14.247 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 3.983 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 3.98307 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.378497E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.484 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.484045 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.330 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.330395 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_4.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_4.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 5.00000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 60204524.0 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.15156 -0.08722 0.14870 ang. mom. [amu A/ps] : 11928.19945 16175.49636 -5796.57256 kin. ener. [Kcal/mol] : 1.69386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1561.559 E(kin)=782.031 temperature=975.306 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1997.461 E(kin)=794.538 temperature=990.904 | | Etotal =1202.923 grad(E)=60.450 E(BOND)=245.623 E(ANGL)=365.973 | | E(IMPR)=107.486 E(VDW )=10.746 E(CDIH)=147.995 E(NOE )=325.099 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1837.712 E(kin)=860.608 temperature=1073.302 | | Etotal =977.104 grad(E)=56.168 E(BOND)=204.350 E(ANGL)=282.992 | | E(IMPR)=101.430 E(VDW )=13.429 E(CDIH)=106.708 E(NOE )=268.196 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1790.140 E(kin)=817.160 temperature=1019.116 | | Etotal =972.980 grad(E)=59.326 E(BOND)=203.673 E(ANGL)=358.640 | | E(IMPR)=102.809 E(VDW )=14.651 E(CDIH)=80.195 E(NOE )=213.013 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1690.989 E(kin)=842.412 temperature=1050.610 | | Etotal =848.577 grad(E)=54.401 E(BOND)=158.833 E(ANGL)=309.922 | | E(IMPR)=87.499 E(VDW )=16.772 E(CDIH)=90.041 E(NOE )=185.511 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1671.734 E(kin)=796.561 temperature=993.426 | | Etotal =875.173 grad(E)=55.850 E(BOND)=200.150 E(ANGL)=331.662 | | E(IMPR)=85.503 E(VDW )=18.740 E(CDIH)=80.183 E(NOE )=158.935 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1681.952 E(kin)=815.673 temperature=1017.262 | | Etotal =866.279 grad(E)=53.074 E(BOND)=178.627 E(ANGL)=341.607 | | E(IMPR)=87.754 E(VDW )=22.158 E(CDIH)=73.289 E(NOE )=162.844 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1675.043 E(kin)=823.067 temperature=1026.484 | | Etotal =851.976 grad(E)=54.172 E(BOND)=168.438 E(ANGL)=361.048 | | E(IMPR)=92.124 E(VDW )=24.052 E(CDIH)=67.669 E(NOE )=138.646 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1667.808 E(kin)=797.593 temperature=994.714 | | Etotal =870.215 grad(E)=55.150 E(BOND)=172.994 E(ANGL)=342.704 | | E(IMPR)=85.148 E(VDW )=21.929 E(CDIH)=98.778 E(NOE )=148.662 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1722.357 E(kin)=839.901 temperature=1047.479 | | Etotal =882.456 grad(E)=52.297 E(BOND)=197.484 E(ANGL)=315.496 | | E(IMPR)=65.907 E(VDW )=21.027 E(CDIH)=122.866 E(NOE )=159.676 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1733.381 E(kin)=800.570 temperature=998.426 | | Etotal =932.811 grad(E)=56.263 E(BOND)=191.988 E(ANGL)=364.832 | | E(IMPR)=75.002 E(VDW )=23.797 E(CDIH)=116.801 E(NOE )=160.392 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1704.173 E(kin)=811.008 temperature=1011.444 | | Etotal =893.165 grad(E)=52.571 E(BOND)=180.946 E(ANGL)=346.909 | | E(IMPR)=106.313 E(VDW )=24.208 E(CDIH)=104.051 E(NOE )=130.738 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1701.840 E(kin)=798.264 temperature=995.551 | | Etotal =903.576 grad(E)=56.731 E(BOND)=195.010 E(ANGL)=409.238 | | E(IMPR)=64.903 E(VDW )=25.284 E(CDIH)=102.380 E(NOE )=106.761 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1631.237 E(kin)=784.808 temperature=978.770 | | Etotal =846.428 grad(E)=55.325 E(BOND)=175.337 E(ANGL)=339.032 | | E(IMPR)=106.847 E(VDW )=22.121 E(CDIH)=88.300 E(NOE )=114.792 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1622.425 E(kin)=798.015 temperature=995.241 | | Etotal =824.410 grad(E)=55.825 E(BOND)=202.767 E(ANGL)=351.683 | | E(IMPR)=60.273 E(VDW )=20.595 E(CDIH)=80.974 E(NOE )=108.118 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1563.029 E(kin)=816.922 temperature=1018.820 | | Etotal =746.107 grad(E)=51.311 E(BOND)=206.606 E(ANGL)=265.211 | | E(IMPR)=68.842 E(VDW )=21.076 E(CDIH)=84.338 E(NOE )=100.034 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1619.428 E(kin)=789.784 temperature=984.975 | | Etotal =829.644 grad(E)=52.867 E(BOND)=179.353 E(ANGL)=340.787 | | E(IMPR)=75.543 E(VDW )=21.482 E(CDIH)=102.139 E(NOE )=110.340 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1614.443 E(kin)=801.975 temperature=1000.178 | | Etotal =812.469 grad(E)=52.322 E(BOND)=171.446 E(ANGL)=357.205 | | E(IMPR)=59.364 E(VDW )=20.846 E(CDIH)=103.340 E(NOE )=100.268 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1625.743 E(kin)=813.127 temperature=1014.087 | | Etotal =812.616 grad(E)=52.646 E(BOND)=178.146 E(ANGL)=296.887 | | E(IMPR)=103.198 E(VDW )=24.051 E(CDIH)=113.914 E(NOE )=96.419 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1557.253 E(kin)=825.751 temperature=1029.831 | | Etotal =731.502 grad(E)=52.782 E(BOND)=179.798 E(ANGL)=312.776 | | E(IMPR)=81.220 E(VDW )=21.569 E(CDIH)=88.944 E(NOE )=47.195 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1513.477 E(kin)=816.710 temperature=1018.556 | | Etotal =696.767 grad(E)=51.058 E(BOND)=161.523 E(ANGL)=332.006 | | E(IMPR)=72.748 E(VDW )=20.752 E(CDIH)=83.499 E(NOE )=26.239 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1607.904 E(kin)=806.282 temperature=1005.550 | | Etotal =801.623 grad(E)=54.376 E(BOND)=211.154 E(ANGL)=364.172 | | E(IMPR)=90.925 E(VDW )=19.662 E(CDIH)=68.252 E(NOE )=47.458 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1526.454 E(kin)=807.231 temperature=1006.734 | | Etotal =719.223 grad(E)=53.608 E(BOND)=161.470 E(ANGL)=368.059 | | E(IMPR)=70.875 E(VDW )=17.966 E(CDIH)=64.930 E(NOE )=35.922 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1586.724 E(kin)=798.018 temperature=995.243 | | Etotal =788.707 grad(E)=53.783 E(BOND)=160.019 E(ANGL)=403.573 | | E(IMPR)=86.228 E(VDW )=17.881 E(CDIH)=85.404 E(NOE )=35.602 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1605.409 E(kin)=790.070 temperature=985.332 | | Etotal =815.339 grad(E)=55.766 E(BOND)=205.597 E(ANGL)=362.729 | | E(IMPR)=103.412 E(VDW )=20.264 E(CDIH)=88.526 E(NOE )=34.811 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1616.454 E(kin)=784.664 temperature=978.589 | | Etotal =831.790 grad(E)=57.595 E(BOND)=215.275 E(ANGL)=356.079 | | E(IMPR)=116.609 E(VDW )=20.554 E(CDIH)=76.601 E(NOE )=46.672 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1593.694 E(kin)=820.642 temperature=1023.460 | | Etotal =773.052 grad(E)=54.737 E(BOND)=181.305 E(ANGL)=367.387 | | E(IMPR)=89.459 E(VDW )=17.157 E(CDIH)=87.117 E(NOE )=30.626 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1544.544 E(kin)=803.453 temperature=1002.022 | | Etotal =741.091 grad(E)=54.273 E(BOND)=207.311 E(ANGL)=338.435 | | E(IMPR)=83.966 E(VDW )=16.578 E(CDIH)=63.845 E(NOE )=30.956 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1568.803 E(kin)=769.794 temperature=960.045 | | Etotal =799.009 grad(E)=53.482 E(BOND)=221.891 E(ANGL)=356.432 | | E(IMPR)=82.538 E(VDW )=16.168 E(CDIH)=75.564 E(NOE )=46.416 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1610.465 E(kin)=824.648 temperature=1028.456 | | Etotal =785.817 grad(E)=54.740 E(BOND)=191.235 E(ANGL)=394.312 | | E(IMPR)=77.883 E(VDW )=16.266 E(CDIH)=78.116 E(NOE )=28.004 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1562.239 E(kin)=824.969 temperature=1028.856 | | Etotal =737.270 grad(E)=54.356 E(BOND)=197.986 E(ANGL)=323.797 | | E(IMPR)=76.523 E(VDW )=14.951 E(CDIH)=89.170 E(NOE )=34.843 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1591.380 E(kin)=857.515 temperature=1069.446 | | Etotal =733.864 grad(E)=51.440 E(BOND)=184.364 E(ANGL)=339.636 | | E(IMPR)=83.663 E(VDW )=14.891 E(CDIH)=95.697 E(NOE )=15.614 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1579.852 E(kin)=792.001 temperature=987.739 | | Etotal =787.852 grad(E)=54.439 E(BOND)=200.238 E(ANGL)=378.940 | | E(IMPR)=79.470 E(VDW )=15.982 E(CDIH)=83.793 E(NOE )=29.429 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1539.583 E(kin)=803.407 temperature=1001.965 | | Etotal =736.177 grad(E)=55.397 E(BOND)=208.144 E(ANGL)=342.231 | | E(IMPR)=81.642 E(VDW )=17.675 E(CDIH)=69.335 E(NOE )=17.150 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1548.366 E(kin)=812.179 temperature=1012.904 | | Etotal =736.188 grad(E)=54.608 E(BOND)=205.164 E(ANGL)=328.318 | | E(IMPR)=82.061 E(VDW )=22.048 E(CDIH)=66.895 E(NOE )=31.702 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1597.216 E(kin)=826.388 temperature=1030.625 | | Etotal =770.828 grad(E)=55.693 E(BOND)=220.543 E(ANGL)=349.216 | | E(IMPR)=67.317 E(VDW )=22.939 E(CDIH)=68.523 E(NOE )=42.291 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1627.960 E(kin)=805.552 temperature=1004.640 | | Etotal =822.409 grad(E)=56.494 E(BOND)=204.419 E(ANGL)=394.423 | | E(IMPR)=90.935 E(VDW )=25.530 E(CDIH)=66.847 E(NOE )=40.254 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1628.728 E(kin)=807.856 temperature=1007.513 | | Etotal =820.872 grad(E)=59.077 E(BOND)=229.381 E(ANGL)=370.227 | | E(IMPR)=98.348 E(VDW )=24.832 E(CDIH)=63.581 E(NOE )=34.503 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1621.518 E(kin)=775.648 temperature=967.345 | | Etotal =845.870 grad(E)=59.385 E(BOND)=216.943 E(ANGL)=414.995 | | E(IMPR)=97.705 E(VDW )=24.126 E(CDIH)=66.056 E(NOE )=26.046 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1575.681 E(kin)=801.943 temperature=1000.138 | | Etotal =773.739 grad(E)=55.497 E(BOND)=214.859 E(ANGL)=340.562 | | E(IMPR)=88.673 E(VDW )=25.281 E(CDIH)=82.019 E(NOE )=22.346 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1595.502 E(kin)=811.237 temperature=1011.730 | | Etotal =784.265 grad(E)=56.499 E(BOND)=190.079 E(ANGL)=385.254 | | E(IMPR)=73.639 E(VDW )=24.675 E(CDIH)=82.173 E(NOE )=28.444 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1635.974 E(kin)=796.873 temperature=993.816 | | Etotal =839.101 grad(E)=59.327 E(BOND)=244.618 E(ANGL)=356.542 | | E(IMPR)=90.393 E(VDW )=27.279 E(CDIH)=82.163 E(NOE )=38.104 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1603.507 E(kin)=867.968 temperature=1082.482 | | Etotal =735.538 grad(E)=57.002 E(BOND)=209.477 E(ANGL)=317.995 | | E(IMPR)=75.236 E(VDW )=30.669 E(CDIH)=78.821 E(NOE )=23.342 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1604.064 E(kin)=785.087 temperature=979.118 | | Etotal =818.977 grad(E)=60.146 E(BOND)=218.786 E(ANGL)=399.900 | | E(IMPR)=72.113 E(VDW )=33.064 E(CDIH)=76.754 E(NOE )=18.359 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1579.292 E(kin)=809.855 temperature=1010.006 | | Etotal =769.437 grad(E)=57.560 E(BOND)=218.200 E(ANGL)=350.776 | | E(IMPR)=58.924 E(VDW )=37.309 E(CDIH)=75.245 E(NOE )=28.981 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1611.452 E(kin)=802.516 temperature=1000.853 | | Etotal =808.936 grad(E)=59.745 E(BOND)=231.091 E(ANGL)=372.687 | | E(IMPR)=71.635 E(VDW )=38.390 E(CDIH)=72.134 E(NOE )=22.999 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1583.333 E(kin)=792.852 temperature=988.801 | | Etotal =790.481 grad(E)=58.769 E(BOND)=214.338 E(ANGL)=374.389 | | E(IMPR)=69.849 E(VDW )=37.312 E(CDIH)=66.700 E(NOE )=27.893 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1614.414 E(kin)=821.767 temperature=1024.863 | | Etotal =792.646 grad(E)=57.402 E(BOND)=217.404 E(ANGL)=368.409 | | E(IMPR)=82.197 E(VDW )=37.538 E(CDIH)=66.764 E(NOE )=20.334 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1620.904 E(kin)=831.070 temperature=1036.464 | | Etotal =789.834 grad(E)=57.450 E(BOND)=224.875 E(ANGL)=353.088 | | E(IMPR)=85.814 E(VDW )=40.609 E(CDIH)=63.080 E(NOE )=22.367 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1653.944 E(kin)=844.569 temperature=1053.300 | | Etotal =809.375 grad(E)=58.258 E(BOND)=217.681 E(ANGL)=366.843 | | E(IMPR)=103.946 E(VDW )=38.202 E(CDIH)=61.716 E(NOE )=20.986 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1624.872 E(kin)=816.292 temperature=1018.034 | | Etotal =808.580 grad(E)=57.932 E(BOND)=247.181 E(ANGL)=365.438 | | E(IMPR)=75.248 E(VDW )=35.890 E(CDIH)=56.351 E(NOE )=28.472 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1624.021 E(kin)=819.217 temperature=1021.683 | | Etotal =804.803 grad(E)=59.557 E(BOND)=233.691 E(ANGL)=376.598 | | E(IMPR)=79.098 E(VDW )=35.438 E(CDIH)=53.771 E(NOE )=26.208 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1610.333 E(kin)=782.476 temperature=975.861 | | Etotal =827.856 grad(E)=60.655 E(BOND)=251.107 E(ANGL)=390.055 | | E(IMPR)=57.827 E(VDW )=34.339 E(CDIH)=61.330 E(NOE )=33.199 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1602.378 E(kin)=826.801 temperature=1031.140 | | Etotal =775.577 grad(E)=56.230 E(BOND)=223.597 E(ANGL)=355.923 | | E(IMPR)=76.108 E(VDW )=34.145 E(CDIH)=69.757 E(NOE )=16.047 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1673.594 E(kin)=846.272 temperature=1055.423 | | Etotal =827.323 grad(E)=59.550 E(BOND)=256.021 E(ANGL)=367.907 | | E(IMPR)=75.670 E(VDW )=33.628 E(CDIH)=64.247 E(NOE )=29.849 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1602.454 E(kin)=813.194 temperature=1014.170 | | Etotal =789.260 grad(E)=59.331 E(BOND)=247.152 E(ANGL)=339.761 | | E(IMPR)=89.690 E(VDW )=36.640 E(CDIH)=60.270 E(NOE )=15.747 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1581.052 E(kin)=767.847 temperature=957.617 | | Etotal =813.205 grad(E)=59.542 E(BOND)=241.301 E(ANGL)=371.467 | | E(IMPR)=80.054 E(VDW )=38.185 E(CDIH)=56.722 E(NOE )=25.475 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1593.797 E(kin)=772.047 temperature=962.854 | | Etotal =821.750 grad(E)=60.945 E(BOND)=260.776 E(ANGL)=360.850 | | E(IMPR)=73.840 E(VDW )=40.242 E(CDIH)=55.210 E(NOE )=30.833 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1614.212 E(kin)=831.893 temperature=1037.491 | | Etotal =782.319 grad(E)=58.159 E(BOND)=237.976 E(ANGL)=353.920 | | E(IMPR)=75.486 E(VDW )=36.765 E(CDIH)=49.247 E(NOE )=28.926 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1594.982 E(kin)=857.998 temperature=1070.047 | | Etotal =736.985 grad(E)=56.770 E(BOND)=207.637 E(ANGL)=348.011 | | E(IMPR)=71.976 E(VDW )=30.536 E(CDIH)=47.989 E(NOE )=30.836 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1590.480 E(kin)=801.079 temperature=999.061 | | Etotal =789.401 grad(E)=58.435 E(BOND)=221.803 E(ANGL)=383.976 | | E(IMPR)=89.632 E(VDW )=28.780 E(CDIH)=37.348 E(NOE )=27.863 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1616.442 E(kin)=794.943 temperature=991.409 | | Etotal =821.499 grad(E)=60.050 E(BOND)=255.539 E(ANGL)=383.919 | | E(IMPR)=87.498 E(VDW )=26.198 E(CDIH)=40.279 E(NOE )=28.066 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1626.837 E(kin)=784.671 temperature=978.599 | | Etotal =842.166 grad(E)=61.655 E(BOND)=246.686 E(ANGL)=392.726 | | E(IMPR)=97.063 E(VDW )=23.789 E(CDIH)=48.564 E(NOE )=33.338 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1626.962 E(kin)=824.300 temperature=1028.022 | | Etotal =802.662 grad(E)=60.867 E(BOND)=239.953 E(ANGL)=370.593 | | E(IMPR)=85.596 E(VDW )=26.134 E(CDIH)=48.719 E(NOE )=31.667 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1620.940 E(kin)=830.745 temperature=1036.060 | | Etotal =790.194 grad(E)=58.753 E(BOND)=237.093 E(ANGL)=356.724 | | E(IMPR)=85.546 E(VDW )=28.867 E(CDIH)=40.936 E(NOE )=41.029 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1638.218 E(kin)=820.419 temperature=1023.182 | | Etotal =817.799 grad(E)=61.385 E(BOND)=243.007 E(ANGL)=386.910 | | E(IMPR)=74.277 E(VDW )=33.438 E(CDIH)=43.685 E(NOE )=36.481 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1622.412 E(kin)=780.481 temperature=973.372 | | Etotal =841.931 grad(E)=62.910 E(BOND)=253.972 E(ANGL)=360.233 | | E(IMPR)=98.043 E(VDW )=31.275 E(CDIH)=56.894 E(NOE )=41.514 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1640.224 E(kin)=815.408 temperature=1016.932 | | Etotal =824.816 grad(E)=61.381 E(BOND)=246.602 E(ANGL)=377.982 | | E(IMPR)=86.368 E(VDW )=30.464 E(CDIH)=54.181 E(NOE )=29.219 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1622.264 E(kin)=757.106 temperature=944.221 | | Etotal =865.158 grad(E)=64.546 E(BOND)=266.151 E(ANGL)=395.947 | | E(IMPR)=98.806 E(VDW )=26.591 E(CDIH)=36.111 E(NOE )=41.551 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1638.981 E(kin)=820.409 temperature=1023.169 | | Etotal =818.572 grad(E)=61.916 E(BOND)=251.448 E(ANGL)=385.939 | | E(IMPR)=98.919 E(VDW )=26.298 E(CDIH)=31.270 E(NOE )=24.698 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1600.008 E(kin)=792.055 temperature=987.807 | | Etotal =807.953 grad(E)=63.664 E(BOND)=268.835 E(ANGL)=343.102 | | E(IMPR)=87.958 E(VDW )=24.869 E(CDIH)=48.287 E(NOE )=34.901 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1612.672 E(kin)=814.936 temperature=1016.343 | | Etotal =797.736 grad(E)=62.519 E(BOND)=258.549 E(ANGL)=356.472 | | E(IMPR)=87.026 E(VDW )=25.141 E(CDIH)=37.239 E(NOE )=33.310 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1644.956 E(kin)=758.613 temperature=946.100 | | Etotal =886.343 grad(E)=65.366 E(BOND)=266.728 E(ANGL)=440.589 | | E(IMPR)=92.395 E(VDW )=25.880 E(CDIH)=31.405 E(NOE )=29.346 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1618.149 E(kin)=760.605 temperature=948.584 | | Etotal =857.544 grad(E)=62.867 E(BOND)=249.715 E(ANGL)=426.953 | | E(IMPR)=106.151 E(VDW )=20.740 E(CDIH)=28.980 E(NOE )=25.005 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1584.491 E(kin)=761.572 temperature=949.791 | | Etotal =822.919 grad(E)=65.035 E(BOND)=223.850 E(ANGL)=417.601 | | E(IMPR)=100.083 E(VDW )=19.539 E(CDIH)=23.893 E(NOE )=37.952 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1588.151 E(kin)=828.301 temperature=1033.012 | | Etotal =759.850 grad(E)=58.507 E(BOND)=231.535 E(ANGL)=375.537 | | E(IMPR)=93.059 E(VDW )=19.674 E(CDIH)=17.046 E(NOE )=22.998 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1595.951 E(kin)=817.165 temperature=1019.123 | | Etotal =778.786 grad(E)=60.194 E(BOND)=240.512 E(ANGL)=372.086 | | E(IMPR)=97.490 E(VDW )=17.657 E(CDIH)=20.941 E(NOE )=30.100 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1573.124 E(kin)=768.322 temperature=958.209 | | Etotal =804.802 grad(E)=60.664 E(BOND)=242.410 E(ANGL)=383.533 | | E(IMPR)=106.075 E(VDW )=16.060 E(CDIH)=20.078 E(NOE )=36.645 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1570.074 E(kin)=832.499 temperature=1038.247 | | Etotal =737.576 grad(E)=58.181 E(BOND)=221.928 E(ANGL)=356.484 | | E(IMPR)=89.699 E(VDW )=17.039 E(CDIH)=17.913 E(NOE )=34.513 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1555.340 E(kin)=774.359 temperature=965.738 | | Etotal =780.981 grad(E)=62.291 E(BOND)=250.700 E(ANGL)=391.527 | | E(IMPR)=86.888 E(VDW )=17.685 E(CDIH)=16.268 E(NOE )=17.913 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1564.785 E(kin)=887.700 temperature=1107.091 | | Etotal =677.085 grad(E)=55.289 E(BOND)=210.537 E(ANGL)=305.124 | | E(IMPR)=73.441 E(VDW )=18.718 E(CDIH)=22.689 E(NOE )=46.575 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1603.311 E(kin)=816.784 temperature=1018.648 | | Etotal =786.527 grad(E)=65.087 E(BOND)=282.472 E(ANGL)=333.413 | | E(IMPR)=74.690 E(VDW )=17.203 E(CDIH)=30.050 E(NOE )=48.699 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1603.901 E(kin)=801.218 temperature=999.234 | | Etotal =802.684 grad(E)=61.652 E(BOND)=231.910 E(ANGL)=399.479 | | E(IMPR)=84.054 E(VDW )=16.859 E(CDIH)=23.290 E(NOE )=47.091 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1597.722 E(kin)=808.340 temperature=1008.117 | | Etotal =789.382 grad(E)=63.039 E(BOND)=243.630 E(ANGL)=367.189 | | E(IMPR)=85.896 E(VDW )=16.024 E(CDIH)=24.358 E(NOE )=52.285 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1598.018 E(kin)=801.234 temperature=999.255 | | Etotal =796.784 grad(E)=62.302 E(BOND)=258.095 E(ANGL)=361.677 | | E(IMPR)=95.216 E(VDW )=17.845 E(CDIH)=26.959 E(NOE )=36.992 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1551.963 E(kin)=822.164 temperature=1025.357 | | Etotal =729.799 grad(E)=61.565 E(BOND)=234.954 E(ANGL)=340.193 | | E(IMPR)=69.833 E(VDW )=19.553 E(CDIH)=30.650 E(NOE )=34.617 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1587.122 E(kin)=843.713 temperature=1052.232 | | Etotal =743.409 grad(E)=56.416 E(BOND)=221.096 E(ANGL)=341.616 | | E(IMPR)=92.990 E(VDW )=20.417 E(CDIH)=23.244 E(NOE )=44.046 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1575.317 E(kin)=818.737 temperature=1021.084 | | Etotal =756.579 grad(E)=61.440 E(BOND)=248.502 E(ANGL)=365.684 | | E(IMPR)=71.545 E(VDW )=20.552 E(CDIH)=23.297 E(NOE )=26.998 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1569.046 E(kin)=777.959 temperature=970.228 | | Etotal =791.087 grad(E)=61.761 E(BOND)=254.206 E(ANGL)=364.397 | | E(IMPR)=79.876 E(VDW )=22.287 E(CDIH)=22.133 E(NOE )=48.187 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1597.842 E(kin)=814.459 temperature=1015.748 | | Etotal =783.383 grad(E)=62.235 E(BOND)=239.510 E(ANGL)=387.554 | | E(IMPR)=79.846 E(VDW )=21.670 E(CDIH)=30.343 E(NOE )=24.461 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1590.114 E(kin)=795.916 temperature=992.623 | | Etotal =794.197 grad(E)=62.557 E(BOND)=258.988 E(ANGL)=368.307 | | E(IMPR)=98.601 E(VDW )=19.826 E(CDIH)=26.264 E(NOE )=22.211 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1573.414 E(kin)=825.243 temperature=1029.197 | | Etotal =748.171 grad(E)=62.006 E(BOND)=234.227 E(ANGL)=374.358 | | E(IMPR)=84.703 E(VDW )=18.887 E(CDIH)=21.275 E(NOE )=14.722 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1592.457 E(kin)=809.553 temperature=1009.630 | | Etotal =782.904 grad(E)=59.734 E(BOND)=201.940 E(ANGL)=407.427 | | E(IMPR)=107.063 E(VDW )=17.313 E(CDIH)=25.312 E(NOE )=23.849 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1563.256 E(kin)=782.414 temperature=975.783 | | Etotal =780.842 grad(E)=61.837 E(BOND)=235.476 E(ANGL)=392.722 | | E(IMPR)=70.159 E(VDW )=16.189 E(CDIH)=42.553 E(NOE )=23.743 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1620.073 E(kin)=811.070 temperature=1011.522 | | Etotal =809.003 grad(E)=62.149 E(BOND)=240.579 E(ANGL)=388.681 | | E(IMPR)=78.220 E(VDW )=15.892 E(CDIH)=38.910 E(NOE )=46.723 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1622.772 E(kin)=821.377 temperature=1024.376 | | Etotal =801.395 grad(E)=62.038 E(BOND)=251.593 E(ANGL)=381.001 | | E(IMPR)=80.178 E(VDW )=16.185 E(CDIH)=33.199 E(NOE )=39.238 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1617.827 E(kin)=817.307 temperature=1019.300 | | Etotal =800.520 grad(E)=62.791 E(BOND)=243.743 E(ANGL)=366.451 | | E(IMPR)=110.233 E(VDW )=17.848 E(CDIH)=31.830 E(NOE )=30.416 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1592.990 E(kin)=815.669 temperature=1017.257 | | Etotal =777.321 grad(E)=61.599 E(BOND)=253.456 E(ANGL)=362.664 | | E(IMPR)=74.612 E(VDW )=19.398 E(CDIH)=45.855 E(NOE )=21.336 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1579.425 E(kin)=791.898 temperature=987.611 | | Etotal =787.527 grad(E)=61.856 E(BOND)=256.224 E(ANGL)=355.802 | | E(IMPR)=100.510 E(VDW )=17.821 E(CDIH)=44.330 E(NOE )=12.841 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1521.343 E(kin)=830.637 temperature=1035.925 | | Etotal =690.706 grad(E)=59.684 E(BOND)=234.775 E(ANGL)=321.668 | | E(IMPR)=72.139 E(VDW )=18.390 E(CDIH)=29.251 E(NOE )=14.482 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1540.521 E(kin)=818.509 temperature=1020.799 | | Etotal =722.012 grad(E)=58.087 E(BOND)=216.139 E(ANGL)=356.934 | | E(IMPR)=77.140 E(VDW )=21.109 E(CDIH)=31.996 E(NOE )=18.693 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1572.839 E(kin)=771.037 temperature=961.594 | | Etotal =801.802 grad(E)=62.254 E(BOND)=251.544 E(ANGL)=391.847 | | E(IMPR)=80.026 E(VDW )=19.338 E(CDIH)=43.151 E(NOE )=15.896 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1548.459 E(kin)=768.470 temperature=958.394 | | Etotal =779.988 grad(E)=62.122 E(BOND)=259.674 E(ANGL)=360.987 | | E(IMPR)=89.977 E(VDW )=19.987 E(CDIH)=42.726 E(NOE )=6.637 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1605.252 E(kin)=783.294 temperature=976.881 | | Etotal =821.958 grad(E)=61.918 E(BOND)=245.173 E(ANGL)=378.908 | | E(IMPR)=108.448 E(VDW )=20.129 E(CDIH)=54.075 E(NOE )=15.225 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1608.914 E(kin)=764.236 temperature=953.113 | | Etotal =844.678 grad(E)=64.233 E(BOND)=255.190 E(ANGL)=407.441 | | E(IMPR)=85.310 E(VDW )=17.800 E(CDIH)=55.300 E(NOE )=23.638 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1602.139 E(kin)=824.432 temperature=1028.186 | | Etotal =777.707 grad(E)=59.409 E(BOND)=244.982 E(ANGL)=344.262 | | E(IMPR)=85.522 E(VDW )=18.099 E(CDIH)=68.227 E(NOE )=16.614 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1598.217 E(kin)=763.351 temperature=952.009 | | Etotal =834.867 grad(E)=63.302 E(BOND)=245.747 E(ANGL)=401.516 | | E(IMPR)=100.243 E(VDW )=19.270 E(CDIH)=43.564 E(NOE )=24.527 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1570.708 E(kin)=808.608 temperature=1008.451 | | Etotal =762.100 grad(E)=59.117 E(BOND)=233.119 E(ANGL)=378.289 | | E(IMPR)=78.049 E(VDW )=18.708 E(CDIH)=38.813 E(NOE )=15.121 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1583.367 E(kin)=836.783 temperature=1043.589 | | Etotal =746.584 grad(E)=64.274 E(BOND)=256.223 E(ANGL)=337.057 | | E(IMPR)=84.901 E(VDW )=19.720 E(CDIH)=32.301 E(NOE )=16.382 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1567.264 E(kin)=817.167 temperature=1019.126 | | Etotal =750.096 grad(E)=60.307 E(BOND)=217.468 E(ANGL)=382.805 | | E(IMPR)=76.383 E(VDW )=20.078 E(CDIH)=36.352 E(NOE )=17.010 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1581.414 E(kin)=824.025 temperature=1027.678 | | Etotal =757.389 grad(E)=61.302 E(BOND)=250.426 E(ANGL)=369.884 | | E(IMPR)=75.124 E(VDW )=17.447 E(CDIH)=38.463 E(NOE )=6.046 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1581.830 E(kin)=798.173 temperature=995.438 | | Etotal =783.657 grad(E)=62.900 E(BOND)=258.393 E(ANGL)=361.632 | | E(IMPR)=89.065 E(VDW )=17.197 E(CDIH)=38.443 E(NOE )=18.926 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1573.673 E(kin)=786.998 temperature=981.501 | | Etotal =786.675 grad(E)=66.004 E(BOND)=256.087 E(ANGL)=376.843 | | E(IMPR)=76.729 E(VDW )=18.966 E(CDIH)=36.406 E(NOE )=21.643 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1582.425 E(kin)=801.552 temperature=999.651 | | Etotal =780.874 grad(E)=61.706 E(BOND)=246.604 E(ANGL)=385.327 | | E(IMPR)=61.712 E(VDW )=22.753 E(CDIH)=36.232 E(NOE )=28.246 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1615.959 E(kin)=801.426 temperature=999.495 | | Etotal =814.532 grad(E)=64.993 E(BOND)=254.547 E(ANGL)=378.135 | | E(IMPR)=102.116 E(VDW )=24.880 E(CDIH)=26.274 E(NOE )=28.580 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1608.915 E(kin)=839.858 temperature=1047.425 | | Etotal =769.057 grad(E)=63.047 E(BOND)=248.188 E(ANGL)=368.227 | | E(IMPR)=84.957 E(VDW )=26.045 E(CDIH)=32.517 E(NOE )=9.124 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1645.268 E(kin)=837.111 temperature=1043.998 | | Etotal =808.157 grad(E)=63.745 E(BOND)=261.138 E(ANGL)=357.902 | | E(IMPR)=120.868 E(VDW )=24.095 E(CDIH)=32.066 E(NOE )=12.090 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1610.730 E(kin)=835.883 temperature=1042.467 | | Etotal =774.847 grad(E)=61.486 E(BOND)=231.533 E(ANGL)=385.912 | | E(IMPR)=85.484 E(VDW )=23.242 E(CDIH)=36.046 E(NOE )=12.632 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1585.878 E(kin)=853.067 temperature=1063.898 | | Etotal =732.811 grad(E)=60.274 E(BOND)=235.485 E(ANGL)=349.578 | | E(IMPR)=65.100 E(VDW )=22.172 E(CDIH)=46.626 E(NOE )=13.849 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1545.435 E(kin)=801.196 temperature=999.207 | | Etotal =744.239 grad(E)=64.552 E(BOND)=255.713 E(ANGL)=337.153 | | E(IMPR)=71.053 E(VDW )=21.802 E(CDIH)=37.216 E(NOE )=21.302 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1578.094 E(kin)=816.810 temperature=1018.680 | | Etotal =761.285 grad(E)=59.311 E(BOND)=226.766 E(ANGL)=361.627 | | E(IMPR)=101.070 E(VDW )=23.217 E(CDIH)=33.593 E(NOE )=15.011 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1596.965 E(kin)=810.551 temperature=1010.874 | | Etotal =786.414 grad(E)=63.858 E(BOND)=264.239 E(ANGL)=373.521 | | E(IMPR)=70.117 E(VDW )=24.848 E(CDIH)=36.790 E(NOE )=16.899 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1577.376 E(kin)=744.911 temperature=929.011 | | Etotal =832.465 grad(E)=64.099 E(BOND)=246.277 E(ANGL)=404.493 | | E(IMPR)=84.461 E(VDW )=25.561 E(CDIH)=47.575 E(NOE )=24.098 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1619.862 E(kin)=825.939 temperature=1030.066 | | Etotal =793.922 grad(E)=63.772 E(BOND)=271.258 E(ANGL)=336.696 | | E(IMPR)=85.067 E(VDW )=26.136 E(CDIH)=58.763 E(NOE )=16.002 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1624.543 E(kin)=833.458 temperature=1039.443 | | Etotal =791.085 grad(E)=62.129 E(BOND)=238.961 E(ANGL)=367.257 | | E(IMPR)=89.421 E(VDW )=24.193 E(CDIH)=52.975 E(NOE )=18.278 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1637.951 E(kin)=793.456 temperature=989.555 | | Etotal =844.495 grad(E)=67.436 E(BOND)=261.604 E(ANGL)=406.593 | | E(IMPR)=84.602 E(VDW )=21.298 E(CDIH)=54.220 E(NOE )=16.179 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1625.668 E(kin)=803.361 temperature=1001.907 | | Etotal =822.308 grad(E)=65.729 E(BOND)=265.307 E(ANGL)=390.657 | | E(IMPR)=73.428 E(VDW )=17.458 E(CDIH)=48.050 E(NOE )=27.408 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1636.600 E(kin)=774.978 temperature=966.510 | | Etotal =861.622 grad(E)=66.621 E(BOND)=292.164 E(ANGL)=392.123 | | E(IMPR)=84.661 E(VDW )=20.096 E(CDIH)=49.469 E(NOE )=23.108 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1625.922 E(kin)=823.207 temperature=1026.658 | | Etotal =802.716 grad(E)=64.022 E(BOND)=254.260 E(ANGL)=381.124 | | E(IMPR)=78.584 E(VDW )=18.228 E(CDIH)=49.202 E(NOE )=21.319 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1639.834 E(kin)=801.624 temperature=999.742 | | Etotal =838.210 grad(E)=65.237 E(BOND)=282.659 E(ANGL)=394.310 | | E(IMPR)=70.629 E(VDW )=19.528 E(CDIH)=45.466 E(NOE )=25.618 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1652.626 E(kin)=779.889 temperature=972.634 | | Etotal =872.737 grad(E)=64.309 E(BOND)=260.553 E(ANGL)=413.460 | | E(IMPR)=99.999 E(VDW )=20.036 E(CDIH)=38.158 E(NOE )=40.530 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1596.365 E(kin)=790.012 temperature=985.259 | | Etotal =806.353 grad(E)=64.578 E(BOND)=275.541 E(ANGL)=375.139 | | E(IMPR)=78.619 E(VDW )=19.695 E(CDIH)=33.775 E(NOE )=23.584 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1598.098 E(kin)=792.374 temperature=988.205 | | Etotal =805.723 grad(E)=63.122 E(BOND)=206.690 E(ANGL)=425.178 | | E(IMPR)=83.091 E(VDW )=22.642 E(CDIH)=42.251 E(NOE )=25.872 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1628.131 E(kin)=818.260 temperature=1020.488 | | Etotal =809.871 grad(E)=62.235 E(BOND)=255.082 E(ANGL)=412.777 | | E(IMPR)=61.695 E(VDW )=21.704 E(CDIH)=38.495 E(NOE )=20.118 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1609.991 E(kin)=761.318 temperature=949.474 | | Etotal =848.673 grad(E)=66.552 E(BOND)=269.663 E(ANGL)=397.110 | | E(IMPR)=85.306 E(VDW )=20.631 E(CDIH)=40.242 E(NOE )=35.721 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1618.019 E(kin)=821.626 temperature=1024.686 | | Etotal =796.393 grad(E)=64.640 E(BOND)=268.035 E(ANGL)=356.726 | | E(IMPR)=74.932 E(VDW )=20.118 E(CDIH)=29.599 E(NOE )=46.983 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1621.207 E(kin)=767.127 temperature=956.719 | | Etotal =854.080 grad(E)=64.106 E(BOND)=266.190 E(ANGL)=419.977 | | E(IMPR)=93.857 E(VDW )=19.881 E(CDIH)=36.011 E(NOE )=18.163 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1621.706 E(kin)=815.818 temperature=1017.444 | | Etotal =805.888 grad(E)=62.946 E(BOND)=228.256 E(ANGL)=410.787 | | E(IMPR)=83.094 E(VDW )=20.028 E(CDIH)=38.661 E(NOE )=25.062 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1593.466 E(kin)=789.366 temperature=984.453 | | Etotal =804.100 grad(E)=66.175 E(BOND)=262.217 E(ANGL)=396.700 | | E(IMPR)=71.858 E(VDW )=22.302 E(CDIH)=27.860 E(NOE )=23.163 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1613.485 E(kin)=813.756 temperature=1014.872 | | Etotal =799.729 grad(E)=64.320 E(BOND)=268.976 E(ANGL)=373.790 | | E(IMPR)=75.255 E(VDW )=25.834 E(CDIH)=31.282 E(NOE )=24.592 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1625.363 E(kin)=789.738 temperature=984.917 | | Etotal =835.626 grad(E)=67.306 E(BOND)=294.618 E(ANGL)=381.659 | | E(IMPR)=64.668 E(VDW )=29.503 E(CDIH)=38.152 E(NOE )=27.024 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1639.828 E(kin)=787.621 temperature=982.277 | | Etotal =852.207 grad(E)=65.809 E(BOND)=267.842 E(ANGL)=418.195 | | E(IMPR)=73.819 E(VDW )=29.109 E(CDIH)=42.068 E(NOE )=21.175 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1665.554 E(kin)=785.869 temperature=980.092 | | Etotal =879.685 grad(E)=66.835 E(BOND)=264.485 E(ANGL)=430.012 | | E(IMPR)=89.534 E(VDW )=28.784 E(CDIH)=38.236 E(NOE )=28.635 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1591.560 E(kin)=832.385 temperature=1038.104 | | Etotal =759.175 grad(E)=64.441 E(BOND)=255.067 E(ANGL)=351.993 | | E(IMPR)=77.611 E(VDW )=24.406 E(CDIH)=20.430 E(NOE )=29.669 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1604.020 E(kin)=762.535 temperature=950.991 | | Etotal =841.485 grad(E)=69.706 E(BOND)=276.785 E(ANGL)=413.199 | | E(IMPR)=74.150 E(VDW )=22.280 E(CDIH)=23.670 E(NOE )=31.400 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1603.969 E(kin)=780.024 temperature=972.803 | | Etotal =823.945 grad(E)=68.599 E(BOND)=273.832 E(ANGL)=404.155 | | E(IMPR)=90.687 E(VDW )=21.509 E(CDIH)=24.073 E(NOE )=9.689 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1588.513 E(kin)=831.730 temperature=1037.288 | | Etotal =756.783 grad(E)=64.375 E(BOND)=250.173 E(ANGL)=382.846 | | E(IMPR)=70.658 E(VDW )=20.389 E(CDIH)=24.734 E(NOE )=7.982 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1566.115 E(kin)=787.128 temperature=981.663 | | Etotal =778.986 grad(E)=64.785 E(BOND)=238.811 E(ANGL)=409.534 | | E(IMPR)=68.521 E(VDW )=17.590 E(CDIH)=15.522 E(NOE )=29.008 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1547.724 E(kin)=793.347 temperature=989.418 | | Etotal =754.377 grad(E)=63.165 E(BOND)=280.432 E(ANGL)=328.464 | | E(IMPR)=73.956 E(VDW )=15.815 E(CDIH)=23.296 E(NOE )=32.414 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1574.816 E(kin)=810.574 temperature=1010.903 | | Etotal =764.243 grad(E)=67.689 E(BOND)=240.522 E(ANGL)=383.967 | | E(IMPR)=64.821 E(VDW )=16.855 E(CDIH)=25.620 E(NOE )=32.457 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1619.401 E(kin)=812.014 temperature=1012.699 | | Etotal =807.387 grad(E)=66.846 E(BOND)=293.452 E(ANGL)=369.784 | | E(IMPR)=69.822 E(VDW )=17.989 E(CDIH)=29.540 E(NOE )=26.800 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1548.511 E(kin)=855.781 temperature=1067.283 | | Etotal =692.730 grad(E)=60.986 E(BOND)=228.119 E(ANGL)=348.600 | | E(IMPR)=55.152 E(VDW )=17.266 E(CDIH)=20.535 E(NOE )=23.058 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1581.395 E(kin)=767.775 temperature=957.527 | | Etotal =813.620 grad(E)=66.145 E(BOND)=267.285 E(ANGL)=405.116 | | E(IMPR)=80.676 E(VDW )=17.477 E(CDIH)=21.188 E(NOE )=21.878 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1595.329 E(kin)=830.247 temperature=1035.438 | | Etotal =765.082 grad(E)=64.425 E(BOND)=242.532 E(ANGL)=383.944 | | E(IMPR)=74.792 E(VDW )=18.309 E(CDIH)=28.298 E(NOE )=17.207 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1598.062 E(kin)=802.264 temperature=1000.539 | | Etotal =795.799 grad(E)=62.702 E(BOND)=254.495 E(ANGL)=372.165 | | E(IMPR)=86.987 E(VDW )=18.546 E(CDIH)=36.376 E(NOE )=27.230 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1608.298 E(kin)=798.740 temperature=996.145 | | Etotal =809.558 grad(E)=64.471 E(BOND)=252.410 E(ANGL)=413.288 | | E(IMPR)=71.133 E(VDW )=16.717 E(CDIH)=45.088 E(NOE )=10.921 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1608.473 E(kin)=796.766 temperature=993.682 | | Etotal =811.707 grad(E)=65.213 E(BOND)=252.569 E(ANGL)=408.278 | | E(IMPR)=79.535 E(VDW )=16.071 E(CDIH)=32.529 E(NOE )=22.726 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1605.952 E(kin)=831.782 temperature=1037.353 | | Etotal =774.170 grad(E)=64.125 E(BOND)=247.058 E(ANGL)=359.725 | | E(IMPR)=97.359 E(VDW )=15.599 E(CDIH)=27.035 E(NOE )=27.394 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1584.140 E(kin)=845.866 temperature=1054.917 | | Etotal =738.274 grad(E)=62.589 E(BOND)=213.307 E(ANGL)=386.363 | | E(IMPR)=78.086 E(VDW )=13.673 E(CDIH)=23.415 E(NOE )=23.430 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1594.103 E(kin)=783.382 temperature=976.990 | | Etotal =810.722 grad(E)=66.488 E(BOND)=245.948 E(ANGL)=430.365 | | E(IMPR)=68.982 E(VDW )=13.655 E(CDIH)=31.809 E(NOE )=19.962 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1594.955 E(kin)=764.100 temperature=952.943 | | Etotal =830.855 grad(E)=68.351 E(BOND)=286.092 E(ANGL)=393.193 | | E(IMPR)=91.222 E(VDW )=15.415 E(CDIH)=24.207 E(NOE )=20.726 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1599.189 E(kin)=781.457 temperature=974.589 | | Etotal =817.732 grad(E)=66.288 E(BOND)=291.842 E(ANGL)=377.203 | | E(IMPR)=91.269 E(VDW )=16.849 E(CDIH)=19.897 E(NOE )=20.672 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1569.835 E(kin)=814.801 temperature=1016.175 | | Etotal =755.034 grad(E)=66.480 E(BOND)=250.811 E(ANGL)=352.447 | | E(IMPR)=94.366 E(VDW )=15.052 E(CDIH)=29.163 E(NOE )=13.195 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1606.724 E(kin)=822.326 temperature=1025.559 | | Etotal =784.398 grad(E)=63.255 E(BOND)=253.007 E(ANGL)=399.041 | | E(IMPR)=77.987 E(VDW )=14.033 E(CDIH)=23.430 E(NOE )=16.900 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1575.544 E(kin)=756.382 temperature=943.318 | | Etotal =819.162 grad(E)=67.855 E(BOND)=282.938 E(ANGL)=388.775 | | E(IMPR)=77.894 E(VDW )=17.735 E(CDIH)=25.114 E(NOE )=26.706 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1556.059 E(kin)=789.958 temperature=985.192 | | Etotal =766.101 grad(E)=64.622 E(BOND)=232.449 E(ANGL)=390.358 | | E(IMPR)=85.744 E(VDW )=16.009 E(CDIH)=28.348 E(NOE )=13.193 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1562.577 E(kin)=839.112 temperature=1046.494 | | Etotal =723.465 grad(E)=64.847 E(BOND)=257.718 E(ANGL)=327.834 | | E(IMPR)=82.758 E(VDW )=15.381 E(CDIH)=29.360 E(NOE )=10.415 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1575.665 E(kin)=817.037 temperature=1018.964 | | Etotal =758.628 grad(E)=65.986 E(BOND)=251.530 E(ANGL)=367.816 | | E(IMPR)=75.930 E(VDW )=15.213 E(CDIH)=22.006 E(NOE )=26.134 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1563.877 E(kin)=760.812 temperature=948.842 | | Etotal =803.065 grad(E)=66.903 E(BOND)=281.895 E(ANGL)=383.300 | | E(IMPR)=72.611 E(VDW )=16.413 E(CDIH)=22.034 E(NOE )=26.812 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1586.447 E(kin)=802.245 temperature=1000.515 | | Etotal =784.202 grad(E)=61.581 E(BOND)=235.471 E(ANGL)=397.540 | | E(IMPR)=79.757 E(VDW )=17.064 E(CDIH)=27.861 E(NOE )=26.510 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1570.300 E(kin)=810.096 temperature=1010.307 | | Etotal =760.203 grad(E)=66.103 E(BOND)=266.107 E(ANGL)=351.307 | | E(IMPR)=76.928 E(VDW )=16.656 E(CDIH)=17.977 E(NOE )=31.228 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1561.017 E(kin)=783.644 temperature=977.317 | | Etotal =777.373 grad(E)=66.133 E(BOND)=287.821 E(ANGL)=364.813 | | E(IMPR)=74.386 E(VDW )=17.716 E(CDIH)=14.532 E(NOE )=18.105 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1593.505 E(kin)=799.465 temperature=997.048 | | Etotal =794.040 grad(E)=66.018 E(BOND)=280.321 E(ANGL)=385.771 | | E(IMPR)=79.042 E(VDW )=18.803 E(CDIH)=16.508 E(NOE )=13.594 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1564.821 E(kin)=758.707 temperature=946.218 | | Etotal =806.113 grad(E)=66.779 E(BOND)=244.767 E(ANGL)=452.580 | | E(IMPR)=53.280 E(VDW )=22.934 E(CDIH)=19.110 E(NOE )=13.442 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1551.318 E(kin)=769.579 temperature=959.777 | | Etotal =781.739 grad(E)=67.848 E(BOND)=286.329 E(ANGL)=359.467 | | E(IMPR)=75.172 E(VDW )=24.003 E(CDIH)=20.756 E(NOE )=16.012 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1604.904 E(kin)=742.687 temperature=926.239 | | Etotal =862.217 grad(E)=70.911 E(BOND)=297.608 E(ANGL)=404.834 | | E(IMPR)=94.650 E(VDW )=24.162 E(CDIH)=24.313 E(NOE )=16.649 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1578.098 E(kin)=794.446 temperature=990.790 | | Etotal =783.651 grad(E)=67.594 E(BOND)=262.885 E(ANGL)=364.167 | | E(IMPR)=85.339 E(VDW )=20.061 E(CDIH)=38.116 E(NOE )=13.083 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1604.752 E(kin)=800.534 temperature=998.382 | | Etotal =804.219 grad(E)=68.105 E(BOND)=274.879 E(ANGL)=383.814 | | E(IMPR)=76.122 E(VDW )=17.672 E(CDIH)=34.961 E(NOE )=16.771 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1600.374 E(kin)=808.432 temperature=1008.232 | | Etotal =791.942 grad(E)=65.279 E(BOND)=248.466 E(ANGL)=399.430 | | E(IMPR)=79.574 E(VDW )=16.942 E(CDIH)=21.307 E(NOE )=26.223 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1575.455 E(kin)=818.815 temperature=1021.180 | | Etotal =756.641 grad(E)=65.020 E(BOND)=262.956 E(ANGL)=344.849 | | E(IMPR)=90.890 E(VDW )=16.192 E(CDIH)=29.093 E(NOE )=12.661 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1603.635 E(kin)=793.501 temperature=989.610 | | Etotal =810.134 grad(E)=66.825 E(BOND)=277.433 E(ANGL)=374.091 | | E(IMPR)=87.522 E(VDW )=16.810 E(CDIH)=24.628 E(NOE )=29.650 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1615.409 E(kin)=821.783 temperature=1024.882 | | Etotal =793.626 grad(E)=65.080 E(BOND)=248.752 E(ANGL)=411.847 | | E(IMPR)=74.094 E(VDW )=17.633 E(CDIH)=18.364 E(NOE )=22.936 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1610.780 E(kin)=810.256 temperature=1010.507 | | Etotal =800.524 grad(E)=68.644 E(BOND)=261.743 E(ANGL)=400.296 | | E(IMPR)=75.979 E(VDW )=18.098 E(CDIH)=22.001 E(NOE )=22.408 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1604.845 E(kin)=814.694 temperature=1016.041 | | Etotal =790.151 grad(E)=64.364 E(BOND)=269.029 E(ANGL)=379.154 | | E(IMPR)=70.337 E(VDW )=17.249 E(CDIH)=32.768 E(NOE )=21.614 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1638.163 E(kin)=779.399 temperature=972.023 | | Etotal =858.764 grad(E)=68.101 E(BOND)=281.761 E(ANGL)=408.706 | | E(IMPR)=98.566 E(VDW )=17.396 E(CDIH)=28.679 E(NOE )=23.656 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1615.446 E(kin)=819.168 temperature=1021.621 | | Etotal =796.278 grad(E)=66.105 E(BOND)=268.180 E(ANGL)=379.740 | | E(IMPR)=90.011 E(VDW )=15.837 E(CDIH)=23.976 E(NOE )=18.534 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1612.296 E(kin)=795.185 temperature=991.711 | | Etotal =817.111 grad(E)=67.600 E(BOND)=275.898 E(ANGL)=385.209 | | E(IMPR)=88.071 E(VDW )=16.175 E(CDIH)=34.578 E(NOE )=17.180 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1621.410 E(kin)=824.772 temperature=1028.610 | | Etotal =796.637 grad(E)=63.752 E(BOND)=288.969 E(ANGL)=351.428 | | E(IMPR)=86.826 E(VDW )=18.193 E(CDIH)=38.640 E(NOE )=12.581 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1619.988 E(kin)=825.630 temperature=1029.681 | | Etotal =794.358 grad(E)=68.911 E(BOND)=287.597 E(ANGL)=356.122 | | E(IMPR)=82.067 E(VDW )=18.044 E(CDIH)=33.374 E(NOE )=17.153 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1644.206 E(kin)=792.076 temperature=987.834 | | Etotal =852.130 grad(E)=68.688 E(BOND)=266.805 E(ANGL)=409.662 | | E(IMPR)=105.476 E(VDW )=17.388 E(CDIH)=35.131 E(NOE )=17.666 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1631.091 E(kin)=851.983 temperature=1062.547 | | Etotal =779.108 grad(E)=65.578 E(BOND)=251.819 E(ANGL)=401.485 | | E(IMPR)=66.551 E(VDW )=17.066 E(CDIH)=32.009 E(NOE )=10.177 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1631.856 E(kin)=799.131 temperature=996.632 | | Etotal =832.724 grad(E)=68.232 E(BOND)=302.208 E(ANGL)=378.587 | | E(IMPR)=92.125 E(VDW )=16.797 E(CDIH)=31.571 E(NOE )=11.435 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1649.112 E(kin)=805.638 temperature=1004.748 | | Etotal =843.474 grad(E)=69.140 E(BOND)=288.047 E(ANGL)=385.395 | | E(IMPR)=90.947 E(VDW )=16.771 E(CDIH)=30.790 E(NOE )=31.524 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1615.728 E(kin)=794.177 temperature=990.454 | | Etotal =821.551 grad(E)=67.682 E(BOND)=293.101 E(ANGL)=378.922 | | E(IMPR)=75.801 E(VDW )=17.311 E(CDIH)=33.012 E(NOE )=23.404 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1602.163 E(kin)=833.561 temperature=1039.571 | | Etotal =768.601 grad(E)=68.970 E(BOND)=296.968 E(ANGL)=341.186 | | E(IMPR)=60.003 E(VDW )=16.975 E(CDIH)=36.153 E(NOE )=17.316 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1625.580 E(kin)=838.097 temperature=1045.228 | | Etotal =787.482 grad(E)=68.440 E(BOND)=280.613 E(ANGL)=366.998 | | E(IMPR)=59.544 E(VDW )=16.416 E(CDIH)=37.779 E(NOE )=26.133 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1594.023 E(kin)=774.168 temperature=965.500 | | Etotal =819.855 grad(E)=70.564 E(BOND)=270.228 E(ANGL)=398.407 | | E(IMPR)=81.642 E(VDW )=18.149 E(CDIH)=30.281 E(NOE )=21.148 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1593.709 E(kin)=807.088 temperature=1006.555 | | Etotal =786.621 grad(E)=68.259 E(BOND)=286.223 E(ANGL)=356.122 | | E(IMPR)=75.785 E(VDW )=19.940 E(CDIH)=35.819 E(NOE )=12.732 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1614.714 E(kin)=816.367 temperature=1018.127 | | Etotal =798.348 grad(E)=64.070 E(BOND)=261.919 E(ANGL)=374.991 | | E(IMPR)=85.640 E(VDW )=23.281 E(CDIH)=35.683 E(NOE )=16.834 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1575.920 E(kin)=793.450 temperature=989.547 | | Etotal =782.470 grad(E)=68.691 E(BOND)=298.650 E(ANGL)=337.236 | | E(IMPR)=76.091 E(VDW )=25.278 E(CDIH)=27.184 E(NOE )=18.031 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1625.698 E(kin)=763.960 temperature=952.769 | | Etotal =861.737 grad(E)=70.925 E(BOND)=296.136 E(ANGL)=396.406 | | E(IMPR)=83.912 E(VDW )=26.546 E(CDIH)=30.818 E(NOE )=27.918 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1629.895 E(kin)=773.605 temperature=964.797 | | Etotal =856.291 grad(E)=69.643 E(BOND)=270.664 E(ANGL)=425.694 | | E(IMPR)=73.300 E(VDW )=25.585 E(CDIH)=34.105 E(NOE )=26.943 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1644.263 E(kin)=781.082 temperature=974.122 | | Etotal =863.181 grad(E)=69.362 E(BOND)=256.634 E(ANGL)=416.601 | | E(IMPR)=102.841 E(VDW )=23.384 E(CDIH)=42.348 E(NOE )=21.374 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1607.096 E(kin)=766.425 temperature=955.843 | | Etotal =840.670 grad(E)=70.006 E(BOND)=316.024 E(ANGL)=372.153 | | E(IMPR)=74.758 E(VDW )=22.976 E(CDIH)=38.484 E(NOE )=16.276 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1635.989 E(kin)=803.303 temperature=1001.835 | | Etotal =832.686 grad(E)=68.969 E(BOND)=277.920 E(ANGL)=373.924 | | E(IMPR)=83.680 E(VDW )=23.851 E(CDIH)=49.841 E(NOE )=23.470 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1630.394 E(kin)=803.450 temperature=1002.019 | | Etotal =826.944 grad(E)=66.016 E(BOND)=281.028 E(ANGL)=388.161 | | E(IMPR)=69.182 E(VDW )=25.507 E(CDIH)=41.750 E(NOE )=21.316 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1643.101 E(kin)=783.602 temperature=977.265 | | Etotal =859.499 grad(E)=68.121 E(BOND)=265.388 E(ANGL)=446.706 | | E(IMPR)=63.462 E(VDW )=28.382 E(CDIH)=37.177 E(NOE )=18.384 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1649.438 E(kin)=770.322 temperature=960.703 | | Etotal =879.116 grad(E)=69.241 E(BOND)=284.466 E(ANGL)=436.494 | | E(IMPR)=83.411 E(VDW )=30.084 E(CDIH)=24.235 E(NOE )=20.426 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1639.373 E(kin)=815.154 temperature=1016.615 | | Etotal =824.219 grad(E)=66.796 E(BOND)=268.657 E(ANGL)=387.625 | | E(IMPR)=75.579 E(VDW )=34.109 E(CDIH)=36.759 E(NOE )=21.491 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1643.079 E(kin)=775.101 temperature=966.663 | | Etotal =867.977 grad(E)=69.585 E(BOND)=266.878 E(ANGL)=430.495 | | E(IMPR)=83.139 E(VDW )=34.593 E(CDIH)=33.383 E(NOE )=19.490 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1640.383 E(kin)=795.597 temperature=992.225 | | Etotal =844.786 grad(E)=70.139 E(BOND)=284.991 E(ANGL)=407.202 | | E(IMPR)=73.073 E(VDW )=35.301 E(CDIH)=31.093 E(NOE )=13.126 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1638.939 E(kin)=826.110 temperature=1030.279 | | Etotal =812.829 grad(E)=65.673 E(BOND)=248.513 E(ANGL)=387.964 | | E(IMPR)=79.265 E(VDW )=35.512 E(CDIH)=23.558 E(NOE )=38.018 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1671.350 E(kin)=771.022 temperature=961.576 | | Etotal =900.328 grad(E)=70.541 E(BOND)=316.962 E(ANGL)=398.636 | | E(IMPR)=79.410 E(VDW )=35.818 E(CDIH)=27.623 E(NOE )=41.878 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1660.022 E(kin)=779.464 temperature=972.105 | | Etotal =880.558 grad(E)=68.608 E(BOND)=295.269 E(ANGL)=378.657 | | E(IMPR)=91.644 E(VDW )=36.502 E(CDIH)=35.587 E(NOE )=42.900 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1683.116 E(kin)=793.539 temperature=989.658 | | Etotal =889.577 grad(E)=73.360 E(BOND)=331.669 E(ANGL)=370.008 | | E(IMPR)=83.568 E(VDW )=36.486 E(CDIH)=38.224 E(NOE )=29.621 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1656.918 E(kin)=781.007 temperature=974.029 | | Etotal =875.911 grad(E)=69.388 E(BOND)=294.877 E(ANGL)=385.679 | | E(IMPR)=87.509 E(VDW )=33.814 E(CDIH)=52.661 E(NOE )=21.371 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1662.197 E(kin)=781.158 temperature=974.216 | | Etotal =881.039 grad(E)=68.629 E(BOND)=297.489 E(ANGL)=410.145 | | E(IMPR)=77.354 E(VDW )=36.025 E(CDIH)=42.795 E(NOE )=17.230 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1675.577 E(kin)=830.261 temperature=1035.456 | | Etotal =845.316 grad(E)=69.740 E(BOND)=308.077 E(ANGL)=358.722 | | E(IMPR)=82.895 E(VDW )=38.741 E(CDIH)=36.691 E(NOE )=20.188 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1655.339 E(kin)=827.479 temperature=1031.986 | | Etotal =827.860 grad(E)=68.206 E(BOND)=280.697 E(ANGL)=378.055 | | E(IMPR)=86.217 E(VDW )=38.422 E(CDIH)=34.914 E(NOE )=9.556 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1639.951 E(kin)=802.108 temperature=1000.345 | | Etotal =837.843 grad(E)=65.324 E(BOND)=261.540 E(ANGL)=385.647 | | E(IMPR)=91.322 E(VDW )=43.085 E(CDIH)=42.330 E(NOE )=13.919 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1645.567 E(kin)=810.071 temperature=1010.276 | | Etotal =835.496 grad(E)=68.404 E(BOND)=272.087 E(ANGL)=408.383 | | E(IMPR)=66.976 E(VDW )=42.778 E(CDIH)=24.340 E(NOE )=20.932 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1623.685 E(kin)=803.470 temperature=1002.043 | | Etotal =820.215 grad(E)=67.907 E(BOND)=309.062 E(ANGL)=357.221 | | E(IMPR)=78.437 E(VDW )=38.359 E(CDIH)=22.375 E(NOE )=14.761 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1620.902 E(kin)=825.255 temperature=1029.213 | | Etotal =795.647 grad(E)=66.539 E(BOND)=259.604 E(ANGL)=387.361 | | E(IMPR)=67.644 E(VDW )=37.220 E(CDIH)=28.590 E(NOE )=15.228 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1608.221 E(kin)=819.729 temperature=1022.321 | | Etotal =788.492 grad(E)=67.172 E(BOND)=270.022 E(ANGL)=372.174 | | E(IMPR)=64.376 E(VDW )=35.067 E(CDIH)=25.564 E(NOE )=21.289 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1633.011 E(kin)=831.284 temperature=1036.731 | | Etotal =801.727 grad(E)=68.429 E(BOND)=291.899 E(ANGL)=355.219 | | E(IMPR)=64.017 E(VDW )=33.668 E(CDIH)=33.453 E(NOE )=23.471 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1631.472 E(kin)=800.458 temperature=998.286 | | Etotal =831.015 grad(E)=68.130 E(BOND)=272.098 E(ANGL)=406.666 | | E(IMPR)=73.667 E(VDW )=33.932 E(CDIH)=32.001 E(NOE )=12.651 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1663.437 E(kin)=824.993 temperature=1028.886 | | Etotal =838.444 grad(E)=67.864 E(BOND)=272.416 E(ANGL)=389.575 | | E(IMPR)=85.930 E(VDW )=31.150 E(CDIH)=40.014 E(NOE )=19.360 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1652.869 E(kin)=778.998 temperature=971.523 | | Etotal =873.871 grad(E)=70.320 E(BOND)=309.960 E(ANGL)=387.679 | | E(IMPR)=86.293 E(VDW )=31.979 E(CDIH)=45.726 E(NOE )=12.233 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1653.948 E(kin)=779.504 temperature=972.154 | | Etotal =874.444 grad(E)=67.763 E(BOND)=271.359 E(ANGL)=431.333 | | E(IMPR)=83.420 E(VDW )=31.955 E(CDIH)=49.487 E(NOE )=6.891 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1633.744 E(kin)=778.679 temperature=971.125 | | Etotal =855.065 grad(E)=68.627 E(BOND)=300.031 E(ANGL)=396.399 | | E(IMPR)=75.106 E(VDW )=30.613 E(CDIH)=31.031 E(NOE )=21.885 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1624.600 E(kin)=766.090 temperature=955.425 | | Etotal =858.511 grad(E)=70.911 E(BOND)=316.393 E(ANGL)=392.484 | | E(IMPR)=66.187 E(VDW )=32.014 E(CDIH)=34.597 E(NOE )=16.836 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1620.155 E(kin)=804.644 temperature=1003.507 | | Etotal =815.511 grad(E)=68.270 E(BOND)=335.516 E(ANGL)=324.789 | | E(IMPR)=67.142 E(VDW )=32.450 E(CDIH)=35.633 E(NOE )=19.983 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1634.774 E(kin)=841.808 temperature=1049.857 | | Etotal =792.966 grad(E)=67.022 E(BOND)=258.184 E(ANGL)=380.512 | | E(IMPR)=67.059 E(VDW )=31.309 E(CDIH)=45.903 E(NOE )=10.000 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1624.841 E(kin)=817.144 temperature=1019.097 | | Etotal =807.697 grad(E)=65.289 E(BOND)=242.914 E(ANGL)=410.330 | | E(IMPR)=71.999 E(VDW )=29.360 E(CDIH)=27.431 E(NOE )=25.662 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1610.846 E(kin)=803.920 temperature=1002.604 | | Etotal =806.927 grad(E)=68.288 E(BOND)=301.393 E(ANGL)=381.101 | | E(IMPR)=58.543 E(VDW )=27.252 E(CDIH)=25.959 E(NOE )=12.680 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1598.301 E(kin)=786.182 temperature=980.483 | | Etotal =812.119 grad(E)=68.715 E(BOND)=259.058 E(ANGL)=404.683 | | E(IMPR)=87.976 E(VDW )=26.924 E(CDIH)=21.194 E(NOE )=12.285 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1611.198 E(kin)=818.345 temperature=1020.594 | | Etotal =792.853 grad(E)=70.289 E(BOND)=281.618 E(ANGL)=368.437 | | E(IMPR)=59.299 E(VDW )=26.438 E(CDIH)=31.151 E(NOE )=25.911 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1614.968 E(kin)=845.862 temperature=1054.912 | | Etotal =769.106 grad(E)=67.534 E(BOND)=269.351 E(ANGL)=352.841 | | E(IMPR)=70.450 E(VDW )=25.377 E(CDIH)=31.530 E(NOE )=19.558 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1598.910 E(kin)=839.172 temperature=1046.569 | | Etotal =759.737 grad(E)=69.406 E(BOND)=273.749 E(ANGL)=343.311 | | E(IMPR)=75.696 E(VDW )=23.317 E(CDIH)=32.500 E(NOE )=11.165 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1603.034 E(kin)=754.250 temperature=940.658 | | Etotal =848.784 grad(E)=70.630 E(BOND)=303.861 E(ANGL)=396.622 | | E(IMPR)=73.010 E(VDW )=22.097 E(CDIH)=38.300 E(NOE )=14.894 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1620.033 E(kin)=827.625 temperature=1032.168 | | Etotal =792.409 grad(E)=64.249 E(BOND)=286.294 E(ANGL)=371.083 | | E(IMPR)=58.540 E(VDW )=21.129 E(CDIH)=38.769 E(NOE )=16.594 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1627.709 E(kin)=786.445 temperature=980.811 | | Etotal =841.263 grad(E)=70.604 E(BOND)=277.162 E(ANGL)=430.017 | | E(IMPR)=63.268 E(VDW )=20.634 E(CDIH)=36.777 E(NOE )=13.405 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1615.309 E(kin)=759.439 temperature=947.130 | | Etotal =855.870 grad(E)=70.753 E(BOND)=308.775 E(ANGL)=386.414 | | E(IMPR)=85.018 E(VDW )=21.584 E(CDIH)=39.730 E(NOE )=14.348 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1637.880 E(kin)=843.558 temperature=1052.039 | | Etotal =794.322 grad(E)=67.794 E(BOND)=296.948 E(ANGL)=343.770 | | E(IMPR)=68.356 E(VDW )=20.579 E(CDIH)=47.680 E(NOE )=16.989 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1633.003 E(kin)=817.276 temperature=1019.261 | | Etotal =815.727 grad(E)=66.151 E(BOND)=250.364 E(ANGL)=409.081 | | E(IMPR)=61.897 E(VDW )=20.907 E(CDIH)=47.882 E(NOE )=25.596 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1631.064 E(kin)=781.841 temperature=975.069 | | Etotal =849.223 grad(E)=69.070 E(BOND)=292.871 E(ANGL)=402.445 | | E(IMPR)=81.709 E(VDW )=19.102 E(CDIH)=34.732 E(NOE )=18.364 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1622.734 E(kin)=774.480 temperature=965.888 | | Etotal =848.254 grad(E)=68.560 E(BOND)=287.591 E(ANGL)=380.901 | | E(IMPR)=107.762 E(VDW )=16.834 E(CDIH)=34.589 E(NOE )=20.578 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1602.666 E(kin)=802.637 temperature=1001.005 | | Etotal =800.028 grad(E)=68.717 E(BOND)=272.728 E(ANGL)=380.248 | | E(IMPR)=71.950 E(VDW )=16.150 E(CDIH)=43.462 E(NOE )=15.491 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1626.687 E(kin)=753.603 temperature=939.852 | | Etotal =873.084 grad(E)=71.762 E(BOND)=333.097 E(ANGL)=383.641 | | E(IMPR)=84.578 E(VDW )=17.113 E(CDIH)=40.239 E(NOE )=14.417 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1611.727 E(kin)=793.278 temperature=989.333 | | Etotal =818.448 grad(E)=67.172 E(BOND)=270.557 E(ANGL)=398.624 | | E(IMPR)=79.972 E(VDW )=17.014 E(CDIH)=34.742 E(NOE )=17.540 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1608.354 E(kin)=774.824 temperature=966.317 | | Etotal =833.530 grad(E)=68.564 E(BOND)=291.698 E(ANGL)=404.084 | | E(IMPR)=74.309 E(VDW )=17.171 E(CDIH)=26.548 E(NOE )=19.719 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1607.200 E(kin)=773.752 temperature=964.981 | | Etotal =833.447 grad(E)=69.252 E(BOND)=314.314 E(ANGL)=378.133 | | E(IMPR)=80.342 E(VDW )=16.997 E(CDIH)=25.849 E(NOE )=17.813 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1610.351 E(kin)=781.174 temperature=974.237 | | Etotal =829.177 grad(E)=66.886 E(BOND)=281.101 E(ANGL)=408.057 | | E(IMPR)=76.186 E(VDW )=16.663 E(CDIH)=27.709 E(NOE )=19.461 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1611.654 E(kin)=777.192 temperature=969.270 | | Etotal =834.463 grad(E)=66.942 E(BOND)=258.329 E(ANGL)=417.019 | | E(IMPR)=84.295 E(VDW )=17.483 E(CDIH)=36.555 E(NOE )=20.781 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1639.704 E(kin)=803.436 temperature=1002.001 | | Etotal =836.268 grad(E)=64.244 E(BOND)=278.273 E(ANGL)=388.572 | | E(IMPR)=82.124 E(VDW )=16.335 E(CDIH)=43.443 E(NOE )=27.522 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1631.205 E(kin)=853.975 temperature=1065.030 | | Etotal =777.230 grad(E)=63.448 E(BOND)=231.628 E(ANGL)=372.571 | | E(IMPR)=90.260 E(VDW )=17.527 E(CDIH)=45.746 E(NOE )=19.498 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1638.490 E(kin)=824.136 temperature=1027.817 | | Etotal =814.354 grad(E)=65.165 E(BOND)=259.359 E(ANGL)=407.820 | | E(IMPR)=81.074 E(VDW )=17.544 E(CDIH)=38.550 E(NOE )=10.007 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1618.569 E(kin)=832.799 temperature=1038.621 | | Etotal =785.770 grad(E)=66.114 E(BOND)=226.697 E(ANGL)=410.498 | | E(IMPR)=70.201 E(VDW )=17.266 E(CDIH)=32.658 E(NOE )=28.450 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1613.288 E(kin)=798.382 temperature=995.698 | | Etotal =814.906 grad(E)=64.821 E(BOND)=260.676 E(ANGL)=382.684 | | E(IMPR)=87.946 E(VDW )=16.682 E(CDIH)=36.805 E(NOE )=30.114 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1635.132 E(kin)=795.959 temperature=992.675 | | Etotal =839.174 grad(E)=67.980 E(BOND)=301.413 E(ANGL)=381.507 | | E(IMPR)=85.899 E(VDW )=19.423 E(CDIH)=29.896 E(NOE )=21.037 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1645.126 E(kin)=809.376 temperature=1009.409 | | Etotal =835.750 grad(E)=66.928 E(BOND)=266.727 E(ANGL)=406.852 | | E(IMPR)=85.866 E(VDW )=20.444 E(CDIH)=35.292 E(NOE )=20.569 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1632.647 E(kin)=863.453 temperature=1076.850 | | Etotal =769.194 grad(E)=65.265 E(BOND)=261.921 E(ANGL)=348.857 | | E(IMPR)=81.675 E(VDW )=21.352 E(CDIH)=37.177 E(NOE )=18.212 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1626.927 E(kin)=799.496 temperature=997.087 | | Etotal =827.431 grad(E)=65.376 E(BOND)=289.913 E(ANGL)=373.865 | | E(IMPR)=88.611 E(VDW )=20.194 E(CDIH)=30.065 E(NOE )=24.783 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1645.628 E(kin)=823.564 temperature=1027.103 | | Etotal =822.064 grad(E)=66.838 E(BOND)=284.181 E(ANGL)=350.380 | | E(IMPR)=112.059 E(VDW )=18.674 E(CDIH)=35.863 E(NOE )=20.906 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1633.952 E(kin)=820.964 temperature=1023.861 | | Etotal =812.988 grad(E)=65.382 E(BOND)=268.233 E(ANGL)=365.009 | | E(IMPR)=97.606 E(VDW )=19.032 E(CDIH)=34.782 E(NOE )=28.327 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1633.468 E(kin)=792.575 temperature=988.455 | | Etotal =840.893 grad(E)=68.478 E(BOND)=279.104 E(ANGL)=411.825 | | E(IMPR)=78.051 E(VDW )=19.202 E(CDIH)=40.066 E(NOE )=12.646 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1623.422 E(kin)=854.087 temperature=1065.170 | | Etotal =769.335 grad(E)=61.387 E(BOND)=248.479 E(ANGL)=361.826 | | E(IMPR)=85.164 E(VDW )=18.430 E(CDIH)=37.521 E(NOE )=17.915 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2826.218 E(kin)=822.023 temperature=1025.181 | | Etotal =2004.195 grad(E)=152.108 E(BOND)=282.983 E(ANGL)=925.159 | | E(IMPR)=723.347 E(VDW )=17.282 E(CDIH)=36.747 E(NOE )=18.678 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1863.895 E(kin)=841.895 temperature=1049.965 | | Etotal =1022.000 grad(E)=109.667 E(BOND)=297.934 E(ANGL)=459.774 | | E(IMPR)=184.161 E(VDW )=17.109 E(CDIH)=28.884 E(NOE )=34.138 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1752.288 E(kin)=802.940 temperature=1001.382 | | Etotal =949.349 grad(E)=104.740 E(BOND)=253.779 E(ANGL)=418.744 | | E(IMPR)=193.119 E(VDW )=16.226 E(CDIH)=38.731 E(NOE )=28.750 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1770.807 E(kin)=801.252 temperature=999.277 | | Etotal =969.555 grad(E)=105.876 E(BOND)=292.635 E(ANGL)=437.404 | | E(IMPR)=167.801 E(VDW )=16.024 E(CDIH)=42.703 E(NOE )=12.989 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1736.647 E(kin)=824.335 temperature=1028.066 | | Etotal =912.311 grad(E)=99.498 E(BOND)=283.099 E(ANGL)=418.322 | | E(IMPR)=135.669 E(VDW )=15.083 E(CDIH)=41.698 E(NOE )=18.441 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1766.518 E(kin)=746.505 temperature=930.999 | | Etotal =1020.013 grad(E)=107.085 E(BOND)=284.806 E(ANGL)=469.244 | | E(IMPR)=178.959 E(VDW )=16.507 E(CDIH)=39.888 E(NOE )=30.609 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1750.836 E(kin)=835.695 temperature=1042.232 | | Etotal =915.141 grad(E)=96.965 E(BOND)=280.932 E(ANGL)=411.639 | | E(IMPR)=122.535 E(VDW )=17.347 E(CDIH)=43.041 E(NOE )=39.648 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1747.263 E(kin)=782.764 temperature=976.220 | | Etotal =964.499 grad(E)=105.360 E(BOND)=283.829 E(ANGL)=438.562 | | E(IMPR)=150.534 E(VDW )=17.563 E(CDIH)=35.462 E(NOE )=38.548 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1751.125 E(kin)=781.284 temperature=974.374 | | Etotal =969.841 grad(E)=100.857 E(BOND)=302.370 E(ANGL)=449.102 | | E(IMPR)=124.531 E(VDW )=16.533 E(CDIH)=45.059 E(NOE )=32.246 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1741.631 E(kin)=797.908 temperature=995.107 | | Etotal =943.723 grad(E)=104.533 E(BOND)=321.844 E(ANGL)=450.232 | | E(IMPR)=100.625 E(VDW )=16.985 E(CDIH)=29.191 E(NOE )=24.846 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1737.983 E(kin)=741.849 temperature=925.194 | | Etotal =996.134 grad(E)=104.146 E(BOND)=320.529 E(ANGL)=436.328 | | E(IMPR)=151.628 E(VDW )=17.008 E(CDIH)=30.393 E(NOE )=40.246 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1729.777 E(kin)=836.690 temperature=1043.473 | | Etotal =893.087 grad(E)=97.076 E(BOND)=294.044 E(ANGL)=397.193 | | E(IMPR)=127.170 E(VDW )=17.012 E(CDIH)=37.358 E(NOE )=20.310 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1768.794 E(kin)=783.768 temperature=977.473 | | Etotal =985.026 grad(E)=99.348 E(BOND)=313.561 E(ANGL)=456.768 | | E(IMPR)=131.754 E(VDW )=18.254 E(CDIH)=46.930 E(NOE )=17.758 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1729.210 E(kin)=812.569 temperature=1013.392 | | Etotal =916.640 grad(E)=96.362 E(BOND)=308.777 E(ANGL)=411.536 | | E(IMPR)=110.923 E(VDW )=19.153 E(CDIH)=45.115 E(NOE )=21.137 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1721.187 E(kin)=808.099 temperature=1007.817 | | Etotal =913.087 grad(E)=98.720 E(BOND)=322.664 E(ANGL)=441.092 | | E(IMPR)=89.517 E(VDW )=18.648 E(CDIH)=29.260 E(NOE )=11.907 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1726.113 E(kin)=792.950 temperature=988.924 | | Etotal =933.163 grad(E)=101.440 E(BOND)=322.533 E(ANGL)=401.691 | | E(IMPR)=148.495 E(VDW )=18.500 E(CDIH)=22.931 E(NOE )=19.013 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1710.469 E(kin)=834.116 temperature=1040.263 | | Etotal =876.354 grad(E)=96.419 E(BOND)=274.983 E(ANGL)=417.932 | | E(IMPR)=112.741 E(VDW )=17.092 E(CDIH)=20.196 E(NOE )=33.410 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1726.228 E(kin)=803.978 temperature=1002.677 | | Etotal =922.250 grad(E)=98.259 E(BOND)=295.584 E(ANGL)=400.165 | | E(IMPR)=144.816 E(VDW )=16.551 E(CDIH)=28.432 E(NOE )=36.703 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1699.047 E(kin)=816.413 temperature=1018.186 | | Etotal =882.634 grad(E)=93.363 E(BOND)=316.937 E(ANGL)=390.530 | | E(IMPR)=113.622 E(VDW )=15.708 E(CDIH)=27.172 E(NOE )=18.666 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1725.010 E(kin)=752.316 temperature=938.246 | | Etotal =972.694 grad(E)=103.067 E(BOND)=333.124 E(ANGL)=451.141 | | E(IMPR)=125.635 E(VDW )=15.899 E(CDIH)=20.936 E(NOE )=25.959 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1717.438 E(kin)=787.692 temperature=982.365 | | Etotal =929.746 grad(E)=101.635 E(BOND)=278.793 E(ANGL)=440.683 | | E(IMPR)=141.030 E(VDW )=16.680 E(CDIH)=25.090 E(NOE )=27.471 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1696.346 E(kin)=816.949 temperature=1018.854 | | Etotal =879.396 grad(E)=90.880 E(BOND)=296.187 E(ANGL)=421.210 | | E(IMPR)=95.416 E(VDW )=17.054 E(CDIH)=21.756 E(NOE )=27.774 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1721.140 E(kin)=776.796 temperature=968.777 | | Etotal =944.344 grad(E)=99.622 E(BOND)=318.035 E(ANGL)=456.731 | | E(IMPR)=108.294 E(VDW )=16.987 E(CDIH)=19.104 E(NOE )=25.193 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1705.822 E(kin)=855.076 temperature=1066.404 | | Etotal =850.746 grad(E)=96.867 E(BOND)=299.062 E(ANGL)=376.282 | | E(IMPR)=104.565 E(VDW )=18.513 E(CDIH)=25.683 E(NOE )=26.640 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1700.491 E(kin)=844.050 temperature=1052.653 | | Etotal =856.441 grad(E)=91.871 E(BOND)=277.733 E(ANGL)=409.938 | | E(IMPR)=115.238 E(VDW )=18.744 E(CDIH)=24.086 E(NOE )=10.701 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1713.095 E(kin)=713.857 temperature=890.283 | | Etotal =999.238 grad(E)=101.645 E(BOND)=314.049 E(ANGL)=456.905 | | E(IMPR)=160.063 E(VDW )=20.982 E(CDIH)=22.728 E(NOE )=24.511 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1703.826 E(kin)=854.176 temperature=1065.281 | | Etotal =849.650 grad(E)=96.423 E(BOND)=284.310 E(ANGL)=398.186 | | E(IMPR)=102.979 E(VDW )=20.492 E(CDIH)=19.116 E(NOE )=24.567 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1673.410 E(kin)=810.882 temperature=1011.287 | | Etotal =862.529 grad(E)=91.519 E(BOND)=279.808 E(ANGL)=403.201 | | E(IMPR)=130.794 E(VDW )=19.820 E(CDIH)=15.781 E(NOE )=13.124 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1675.421 E(kin)=818.650 temperature=1020.975 | | Etotal =856.771 grad(E)=90.316 E(BOND)=316.980 E(ANGL)=405.927 | | E(IMPR)=70.184 E(VDW )=17.872 E(CDIH)=17.790 E(NOE )=28.018 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1708.030 E(kin)=786.479 temperature=980.854 | | Etotal =921.550 grad(E)=100.902 E(BOND)=302.814 E(ANGL)=425.933 | | E(IMPR)=133.456 E(VDW )=17.171 E(CDIH)=17.642 E(NOE )=24.533 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1683.584 E(kin)=814.141 temperature=1015.351 | | Etotal =869.444 grad(E)=98.258 E(BOND)=248.291 E(ANGL)=398.860 | | E(IMPR)=159.453 E(VDW )=17.161 E(CDIH)=15.317 E(NOE )=30.361 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1674.694 E(kin)=772.463 temperature=963.373 | | Etotal =902.231 grad(E)=97.018 E(BOND)=288.964 E(ANGL)=435.789 | | E(IMPR)=116.217 E(VDW )=16.804 E(CDIH)=18.958 E(NOE )=25.497 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1683.765 E(kin)=795.585 temperature=992.210 | | Etotal =888.180 grad(E)=96.894 E(BOND)=305.529 E(ANGL)=375.425 | | E(IMPR)=153.036 E(VDW )=15.805 E(CDIH)=23.912 E(NOE )=14.473 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1665.427 E(kin)=783.737 temperature=977.434 | | Etotal =881.690 grad(E)=97.498 E(BOND)=306.234 E(ANGL)=400.914 | | E(IMPR)=114.872 E(VDW )=14.711 E(CDIH)=21.498 E(NOE )=23.460 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1655.536 E(kin)=813.249 temperature=1014.239 | | Etotal =842.287 grad(E)=94.218 E(BOND)=247.074 E(ANGL)=415.041 | | E(IMPR)=122.803 E(VDW )=13.802 E(CDIH)=19.946 E(NOE )=23.621 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1693.177 E(kin)=774.608 temperature=966.048 | | Etotal =918.569 grad(E)=97.533 E(BOND)=269.699 E(ANGL)=454.391 | | E(IMPR)=136.892 E(VDW )=13.515 E(CDIH)=19.823 E(NOE )=24.250 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1694.385 E(kin)=789.533 temperature=984.662 | | Etotal =904.852 grad(E)=98.797 E(BOND)=308.676 E(ANGL)=411.118 | | E(IMPR)=128.820 E(VDW )=13.408 E(CDIH)=18.419 E(NOE )=24.411 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1670.431 E(kin)=825.818 temperature=1029.915 | | Etotal =844.613 grad(E)=90.925 E(BOND)=262.275 E(ANGL)=413.629 | | E(IMPR)=111.249 E(VDW )=14.484 E(CDIH)=18.990 E(NOE )=23.987 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1682.938 E(kin)=754.126 temperature=940.504 | | Etotal =928.813 grad(E)=94.640 E(BOND)=330.195 E(ANGL)=425.403 | | E(IMPR)=116.516 E(VDW )=14.860 E(CDIH)=15.909 E(NOE )=25.929 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1679.705 E(kin)=810.585 temperature=1010.917 | | Etotal =869.120 grad(E)=97.950 E(BOND)=292.428 E(ANGL)=403.471 | | E(IMPR)=127.088 E(VDW )=13.303 E(CDIH)=14.138 E(NOE )=18.693 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1680.524 E(kin)=812.328 temperature=1013.091 | | Etotal =868.196 grad(E)=101.651 E(BOND)=279.497 E(ANGL)=413.067 | | E(IMPR)=122.588 E(VDW )=13.930 E(CDIH)=16.310 E(NOE )=22.804 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1686.937 E(kin)=811.533 temperature=1012.099 | | Etotal =875.404 grad(E)=92.853 E(BOND)=295.573 E(ANGL)=391.196 | | E(IMPR)=119.543 E(VDW )=13.620 E(CDIH)=22.997 E(NOE )=32.475 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1696.854 E(kin)=834.616 temperature=1040.887 | | Etotal =862.238 grad(E)=95.398 E(BOND)=269.615 E(ANGL)=422.213 | | E(IMPR)=105.962 E(VDW )=14.058 E(CDIH)=31.145 E(NOE )=19.246 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1701.962 E(kin)=790.661 temperature=986.068 | | Etotal =911.302 grad(E)=100.735 E(BOND)=294.393 E(ANGL)=428.457 | | E(IMPR)=121.026 E(VDW )=14.849 E(CDIH)=26.411 E(NOE )=26.166 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1683.867 E(kin)=788.280 temperature=983.099 | | Etotal =895.587 grad(E)=98.458 E(BOND)=254.826 E(ANGL)=459.210 | | E(IMPR)=132.247 E(VDW )=14.067 E(CDIH)=19.198 E(NOE )=16.040 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1668.364 E(kin)=766.831 temperature=956.350 | | Etotal =901.532 grad(E)=97.432 E(BOND)=310.283 E(ANGL)=419.278 | | E(IMPR)=123.270 E(VDW )=14.510 E(CDIH)=20.705 E(NOE )=13.486 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1668.754 E(kin)=812.430 temperature=1013.218 | | Etotal =856.324 grad(E)=92.380 E(BOND)=302.284 E(ANGL)=398.242 | | E(IMPR)=98.843 E(VDW )=15.680 E(CDIH)=13.954 E(NOE )=27.321 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1683.206 E(kin)=867.649 temperature=1082.083 | | Etotal =815.558 grad(E)=90.910 E(BOND)=265.473 E(ANGL)=378.692 | | E(IMPR)=108.362 E(VDW )=14.654 E(CDIH)=23.867 E(NOE )=24.509 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1679.642 E(kin)=791.048 temperature=986.551 | | Etotal =888.594 grad(E)=95.675 E(BOND)=339.244 E(ANGL)=390.599 | | E(IMPR)=113.388 E(VDW )=14.888 E(CDIH)=22.158 E(NOE )=8.317 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1659.743 E(kin)=789.448 temperature=984.556 | | Etotal =870.295 grad(E)=92.727 E(BOND)=281.157 E(ANGL)=407.492 | | E(IMPR)=122.762 E(VDW )=14.288 E(CDIH)=20.027 E(NOE )=24.570 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1673.239 E(kin)=836.235 temperature=1042.906 | | Etotal =837.004 grad(E)=93.781 E(BOND)=279.343 E(ANGL)=423.595 | | E(IMPR)=83.256 E(VDW )=16.328 E(CDIH)=15.972 E(NOE )=18.509 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1670.611 E(kin)=853.438 temperature=1064.361 | | Etotal =817.173 grad(E)=93.583 E(BOND)=292.836 E(ANGL)=386.838 | | E(IMPR)=83.546 E(VDW )=16.344 E(CDIH)=17.495 E(NOE )=20.115 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1671.235 E(kin)=767.124 temperature=956.715 | | Etotal =904.111 grad(E)=98.926 E(BOND)=314.035 E(ANGL)=428.029 | | E(IMPR)=106.154 E(VDW )=17.472 E(CDIH)=19.863 E(NOE )=18.557 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1673.481 E(kin)=853.935 temperature=1064.981 | | Etotal =819.546 grad(E)=91.336 E(BOND)=249.163 E(ANGL)=419.398 | | E(IMPR)=100.130 E(VDW )=17.798 E(CDIH)=17.479 E(NOE )=15.578 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1662.983 E(kin)=804.609 temperature=1003.464 | | Etotal =858.374 grad(E)=93.889 E(BOND)=287.480 E(ANGL)=446.350 | | E(IMPR)=79.702 E(VDW )=17.425 E(CDIH)=11.685 E(NOE )=15.731 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1649.896 E(kin)=777.851 temperature=970.093 | | Etotal =872.045 grad(E)=94.678 E(BOND)=307.055 E(ANGL)=412.427 | | E(IMPR)=106.437 E(VDW )=18.106 E(CDIH)=11.274 E(NOE )=16.745 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1687.305 E(kin)=762.108 temperature=950.460 | | Etotal =925.197 grad(E)=101.705 E(BOND)=310.235 E(ANGL)=450.856 | | E(IMPR)=115.027 E(VDW )=17.726 E(CDIH)=18.277 E(NOE )=13.077 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1681.354 E(kin)=825.579 temperature=1029.617 | | Etotal =855.775 grad(E)=96.284 E(BOND)=305.020 E(ANGL)=416.513 | | E(IMPR)=79.912 E(VDW )=17.168 E(CDIH)=17.553 E(NOE )=19.610 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1673.229 E(kin)=733.327 temperature=914.564 | | Etotal =939.902 grad(E)=99.521 E(BOND)=309.550 E(ANGL)=452.191 | | E(IMPR)=112.561 E(VDW )=16.149 E(CDIH)=19.339 E(NOE )=30.113 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1688.878 E(kin)=775.409 temperature=967.047 | | Etotal =913.469 grad(E)=100.359 E(BOND)=306.334 E(ANGL)=444.334 | | E(IMPR)=99.464 E(VDW )=16.514 E(CDIH)=18.818 E(NOE )=28.006 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1704.823 E(kin)=790.965 temperature=986.447 | | Etotal =913.859 grad(E)=101.670 E(BOND)=309.788 E(ANGL)=456.446 | | E(IMPR)=100.144 E(VDW )=15.520 E(CDIH)=17.056 E(NOE )=14.904 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1698.807 E(kin)=750.423 temperature=935.886 | | Etotal =948.384 grad(E)=101.362 E(BOND)=299.278 E(ANGL)=457.236 | | E(IMPR)=131.579 E(VDW )=15.596 E(CDIH)=23.190 E(NOE )=21.505 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1693.911 E(kin)=761.459 temperature=949.650 | | Etotal =932.452 grad(E)=101.951 E(BOND)=282.718 E(ANGL)=442.428 | | E(IMPR)=156.434 E(VDW )=14.598 E(CDIH)=20.429 E(NOE )=15.844 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1683.891 E(kin)=813.097 temperature=1014.049 | | Etotal =870.795 grad(E)=98.510 E(BOND)=294.164 E(ANGL)=403.522 | | E(IMPR)=114.483 E(VDW )=14.960 E(CDIH)=18.345 E(NOE )=25.320 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1699.267 E(kin)=806.628 temperature=1005.982 | | Etotal =892.639 grad(E)=99.950 E(BOND)=275.127 E(ANGL)=468.639 | | E(IMPR)=89.177 E(VDW )=14.320 E(CDIH)=20.689 E(NOE )=24.687 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1699.167 E(kin)=788.252 temperature=983.064 | | Etotal =910.915 grad(E)=102.846 E(BOND)=314.376 E(ANGL)=447.555 | | E(IMPR)=100.077 E(VDW )=14.044 E(CDIH)=20.757 E(NOE )=14.106 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1704.646 E(kin)=751.907 temperature=937.737 | | Etotal =952.739 grad(E)=105.633 E(BOND)=309.584 E(ANGL)=454.796 | | E(IMPR)=133.721 E(VDW )=13.687 E(CDIH)=21.625 E(NOE )=19.326 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1700.241 E(kin)=806.888 temperature=1006.306 | | Etotal =893.353 grad(E)=99.546 E(BOND)=288.161 E(ANGL)=438.124 | | E(IMPR)=105.213 E(VDW )=12.449 E(CDIH)=31.158 E(NOE )=18.248 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1691.508 E(kin)=800.436 temperature=998.259 | | Etotal =891.072 grad(E)=99.246 E(BOND)=313.346 E(ANGL)=407.036 | | E(IMPR)=107.486 E(VDW )=12.305 E(CDIH)=26.315 E(NOE )=24.584 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1695.151 E(kin)=811.691 temperature=1012.296 | | Etotal =883.461 grad(E)=102.050 E(BOND)=264.894 E(ANGL)=450.488 | | E(IMPR)=109.488 E(VDW )=13.183 E(CDIH)=25.480 E(NOE )=19.928 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1695.157 E(kin)=801.243 temperature=999.265 | | Etotal =893.915 grad(E)=102.587 E(BOND)=281.862 E(ANGL)=456.614 | | E(IMPR)=105.347 E(VDW )=13.132 E(CDIH)=17.326 E(NOE )=19.633 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1664.499 E(kin)=819.634 temperature=1022.203 | | Etotal =844.865 grad(E)=94.137 E(BOND)=287.855 E(ANGL)=402.058 | | E(IMPR)=101.837 E(VDW )=13.776 E(CDIH)=18.969 E(NOE )=20.370 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1709.324 E(kin)=796.938 temperature=993.897 | | Etotal =912.386 grad(E)=104.261 E(BOND)=318.300 E(ANGL)=428.303 | | E(IMPR)=105.508 E(VDW )=13.358 E(CDIH)=21.401 E(NOE )=25.517 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1692.673 E(kin)=783.592 temperature=977.253 | | Etotal =909.081 grad(E)=102.814 E(BOND)=303.374 E(ANGL)=425.644 | | E(IMPR)=119.981 E(VDW )=14.351 E(CDIH)=19.830 E(NOE )=25.901 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1699.822 E(kin)=787.092 temperature=981.618 | | Etotal =912.730 grad(E)=103.809 E(BOND)=293.339 E(ANGL)=425.657 | | E(IMPR)=131.304 E(VDW )=16.162 E(CDIH)=18.190 E(NOE )=28.077 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1691.469 E(kin)=816.685 temperature=1018.524 | | Etotal =874.784 grad(E)=103.135 E(BOND)=303.080 E(ANGL)=412.179 | | E(IMPR)=98.218 E(VDW )=17.428 E(CDIH)=21.861 E(NOE )=22.017 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1708.489 E(kin)=778.667 temperature=971.110 | | Etotal =929.822 grad(E)=103.244 E(BOND)=302.293 E(ANGL)=426.718 | | E(IMPR)=138.215 E(VDW )=19.045 E(CDIH)=30.939 E(NOE )=12.614 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1703.688 E(kin)=816.286 temperature=1018.027 | | Etotal =887.402 grad(E)=104.552 E(BOND)=300.329 E(ANGL)=404.843 | | E(IMPR)=111.138 E(VDW )=20.976 E(CDIH)=29.276 E(NOE )=20.842 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1716.768 E(kin)=825.824 temperature=1029.922 | | Etotal =890.944 grad(E)=101.490 E(BOND)=274.451 E(ANGL)=415.611 | | E(IMPR)=122.759 E(VDW )=20.686 E(CDIH)=23.289 E(NOE )=34.148 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1704.201 E(kin)=789.159 temperature=984.195 | | Etotal =915.042 grad(E)=104.810 E(BOND)=298.690 E(ANGL)=425.888 | | E(IMPR)=108.092 E(VDW )=22.394 E(CDIH)=15.781 E(NOE )=44.196 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1731.578 E(kin)=799.992 temperature=997.706 | | Etotal =931.586 grad(E)=101.803 E(BOND)=327.949 E(ANGL)=406.771 | | E(IMPR)=117.701 E(VDW )=22.135 E(CDIH)=29.557 E(NOE )=27.473 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1704.075 E(kin)=803.166 temperature=1001.664 | | Etotal =900.909 grad(E)=101.221 E(BOND)=261.892 E(ANGL)=456.860 | | E(IMPR)=105.079 E(VDW )=21.995 E(CDIH)=28.304 E(NOE )=26.780 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1727.790 E(kin)=803.600 temperature=1002.205 | | Etotal =924.190 grad(E)=102.008 E(BOND)=335.155 E(ANGL)=408.063 | | E(IMPR)=105.218 E(VDW )=22.878 E(CDIH)=33.025 E(NOE )=19.850 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1749.647 E(kin)=808.123 temperature=1007.846 | | Etotal =941.524 grad(E)=104.671 E(BOND)=296.976 E(ANGL)=421.128 | | E(IMPR)=139.610 E(VDW )=23.010 E(CDIH)=44.493 E(NOE )=16.307 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1733.334 E(kin)=800.541 temperature=998.390 | | Etotal =932.793 grad(E)=102.500 E(BOND)=284.070 E(ANGL)=453.345 | | E(IMPR)=109.642 E(VDW )=21.678 E(CDIH)=34.665 E(NOE )=29.393 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1730.641 E(kin)=832.255 temperature=1037.943 | | Etotal =898.385 grad(E)=103.229 E(BOND)=285.583 E(ANGL)=421.207 | | E(IMPR)=116.993 E(VDW )=19.607 E(CDIH)=30.681 E(NOE )=24.315 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1715.489 E(kin)=842.920 temperature=1051.243 | | Etotal =872.569 grad(E)=98.139 E(BOND)=291.906 E(ANGL)=415.633 | | E(IMPR)=100.569 E(VDW )=18.343 E(CDIH)=25.784 E(NOE )=20.334 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1706.971 E(kin)=826.050 temperature=1030.204 | | Etotal =880.921 grad(E)=99.307 E(BOND)=275.165 E(ANGL)=456.085 | | E(IMPR)=73.876 E(VDW )=16.977 E(CDIH)=22.067 E(NOE )=36.753 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1718.709 E(kin)=775.688 temperature=967.395 | | Etotal =943.021 grad(E)=104.133 E(BOND)=337.347 E(ANGL)=443.654 | | E(IMPR)=92.509 E(VDW )=16.365 E(CDIH)=18.066 E(NOE )=35.079 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1748.098 E(kin)=799.543 temperature=997.146 | | Etotal =948.555 grad(E)=104.912 E(BOND)=347.996 E(ANGL)=408.800 | | E(IMPR)=117.332 E(VDW )=16.716 E(CDIH)=22.701 E(NOE )=35.010 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1720.041 E(kin)=807.218 temperature=1006.718 | | Etotal =912.823 grad(E)=100.166 E(BOND)=301.658 E(ANGL)=435.475 | | E(IMPR)=102.365 E(VDW )=17.459 E(CDIH)=23.201 E(NOE )=32.666 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1707.908 E(kin)=827.535 temperature=1032.055 | | Etotal =880.374 grad(E)=100.498 E(BOND)=288.201 E(ANGL)=437.636 | | E(IMPR)=83.652 E(VDW )=18.921 E(CDIH)=23.482 E(NOE )=28.482 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1714.284 E(kin)=814.563 temperature=1015.878 | | Etotal =899.722 grad(E)=101.426 E(BOND)=307.576 E(ANGL)=418.444 | | E(IMPR)=106.260 E(VDW )=20.096 E(CDIH)=22.467 E(NOE )=24.877 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1713.496 E(kin)=748.676 temperature=933.707 | | Etotal =964.820 grad(E)=102.469 E(BOND)=361.093 E(ANGL)=420.438 | | E(IMPR)=98.523 E(VDW )=20.122 E(CDIH)=36.684 E(NOE )=27.961 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1721.246 E(kin)=779.073 temperature=971.617 | | Etotal =942.172 grad(E)=102.740 E(BOND)=335.329 E(ANGL)=437.573 | | E(IMPR)=101.915 E(VDW )=19.696 E(CDIH)=37.984 E(NOE )=9.675 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1711.793 E(kin)=819.196 temperature=1021.656 | | Etotal =892.597 grad(E)=101.039 E(BOND)=267.259 E(ANGL)=444.078 | | E(IMPR)=119.790 E(VDW )=18.567 E(CDIH)=31.846 E(NOE )=11.057 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1722.183 E(kin)=781.953 temperature=975.208 | | Etotal =940.230 grad(E)=106.954 E(BOND)=300.160 E(ANGL)=443.421 | | E(IMPR)=119.900 E(VDW )=17.985 E(CDIH)=31.060 E(NOE )=27.703 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1689.609 E(kin)=812.392 temperature=1013.171 | | Etotal =877.217 grad(E)=100.005 E(BOND)=299.193 E(ANGL)=416.812 | | E(IMPR)=92.871 E(VDW )=17.586 E(CDIH)=30.352 E(NOE )=20.404 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1712.078 E(kin)=766.885 temperature=956.416 | | Etotal =945.194 grad(E)=103.458 E(BOND)=295.242 E(ANGL)=482.203 | | E(IMPR)=93.907 E(VDW )=18.178 E(CDIH)=32.771 E(NOE )=22.894 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1738.980 E(kin)=800.879 temperature=998.812 | | Etotal =938.101 grad(E)=102.745 E(BOND)=275.540 E(ANGL)=461.457 | | E(IMPR)=117.337 E(VDW )=21.184 E(CDIH)=31.171 E(NOE )=31.411 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1712.103 E(kin)=818.410 temperature=1020.676 | | Etotal =893.693 grad(E)=100.351 E(BOND)=277.643 E(ANGL)=423.873 | | E(IMPR)=116.896 E(VDW )=22.099 E(CDIH)=26.189 E(NOE )=26.992 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1685.888 E(kin)=845.479 temperature=1054.435 | | Etotal =840.409 grad(E)=98.128 E(BOND)=258.128 E(ANGL)=390.887 | | E(IMPR)=119.636 E(VDW )=23.265 E(CDIH)=30.347 E(NOE )=18.145 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1703.483 E(kin)=813.022 temperature=1013.956 | | Etotal =890.461 grad(E)=100.161 E(BOND)=292.522 E(ANGL)=422.349 | | E(IMPR)=110.496 E(VDW )=25.234 E(CDIH)=25.748 E(NOE )=14.112 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1719.123 E(kin)=821.830 temperature=1024.941 | | Etotal =897.293 grad(E)=103.464 E(BOND)=303.814 E(ANGL)=412.463 | | E(IMPR)=108.055 E(VDW )=28.577 E(CDIH)=27.104 E(NOE )=17.280 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1722.936 E(kin)=864.628 temperature=1078.316 | | Etotal =858.308 grad(E)=96.508 E(BOND)=258.566 E(ANGL)=382.831 | | E(IMPR)=124.284 E(VDW )=31.424 E(CDIH)=37.852 E(NOE )=23.352 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1769.773 E(kin)=773.855 temperature=965.110 | | Etotal =995.918 grad(E)=105.207 E(BOND)=301.663 E(ANGL)=454.005 | | E(IMPR)=146.725 E(VDW )=31.837 E(CDIH)=34.319 E(NOE )=27.369 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1764.275 E(kin)=787.232 temperature=981.793 | | Etotal =977.043 grad(E)=107.222 E(BOND)=323.215 E(ANGL)=436.179 | | E(IMPR)=127.706 E(VDW )=31.620 E(CDIH)=38.331 E(NOE )=19.991 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1715.826 E(kin)=833.032 temperature=1038.912 | | Etotal =882.794 grad(E)=95.745 E(BOND)=273.506 E(ANGL)=408.702 | | E(IMPR)=119.212 E(VDW )=31.351 E(CDIH)=27.051 E(NOE )=22.972 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1720.940 E(kin)=793.209 temperature=989.247 | | Etotal =927.731 grad(E)=105.506 E(BOND)=316.297 E(ANGL)=412.556 | | E(IMPR)=129.285 E(VDW )=28.260 E(CDIH)=24.683 E(NOE )=16.650 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1716.419 E(kin)=752.798 temperature=938.848 | | Etotal =963.621 grad(E)=104.007 E(BOND)=310.989 E(ANGL)=440.974 | | E(IMPR)=132.681 E(VDW )=26.096 E(CDIH)=29.871 E(NOE )=23.009 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1739.022 E(kin)=846.855 temperature=1056.151 | | Etotal =892.167 grad(E)=99.671 E(BOND)=286.862 E(ANGL)=418.649 | | E(IMPR)=101.927 E(VDW )=25.173 E(CDIH)=36.607 E(NOE )=22.949 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1726.346 E(kin)=860.514 temperature=1073.186 | | Etotal =865.832 grad(E)=94.719 E(BOND)=269.892 E(ANGL)=398.574 | | E(IMPR)=110.200 E(VDW )=25.066 E(CDIH)=40.172 E(NOE )=21.928 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1722.528 E(kin)=818.240 temperature=1020.464 | | Etotal =904.288 grad(E)=100.919 E(BOND)=285.058 E(ANGL)=423.537 | | E(IMPR)=116.463 E(VDW )=25.893 E(CDIH)=34.729 E(NOE )=18.609 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1717.333 E(kin)=793.840 temperature=990.033 | | Etotal =923.493 grad(E)=97.403 E(BOND)=328.571 E(ANGL)=419.228 | | E(IMPR)=98.700 E(VDW )=26.059 E(CDIH)=38.207 E(NOE )=12.728 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1727.877 E(kin)=800.250 temperature=998.028 | | Etotal =927.627 grad(E)=99.818 E(BOND)=333.569 E(ANGL)=435.750 | | E(IMPR)=79.863 E(VDW )=27.099 E(CDIH)=31.727 E(NOE )=19.620 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1721.520 E(kin)=804.138 temperature=1002.876 | | Etotal =917.382 grad(E)=98.196 E(BOND)=344.160 E(ANGL)=394.609 | | E(IMPR)=98.651 E(VDW )=25.382 E(CDIH)=33.698 E(NOE )=20.882 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1696.053 E(kin)=816.835 temperature=1018.712 | | Etotal =879.218 grad(E)=93.394 E(BOND)=290.827 E(ANGL)=424.327 | | E(IMPR)=92.651 E(VDW )=21.864 E(CDIH)=34.149 E(NOE )=15.400 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1726.015 E(kin)=827.586 temperature=1032.120 | | Etotal =898.429 grad(E)=97.008 E(BOND)=310.326 E(ANGL)=408.755 | | E(IMPR)=105.724 E(VDW )=19.170 E(CDIH)=32.960 E(NOE )=21.494 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1724.656 E(kin)=755.318 temperature=941.991 | | Etotal =969.337 grad(E)=105.202 E(BOND)=334.447 E(ANGL)=448.218 | | E(IMPR)=109.186 E(VDW )=18.260 E(CDIH)=33.966 E(NOE )=25.260 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1738.106 E(kin)=769.290 temperature=959.415 | | Etotal =968.816 grad(E)=102.801 E(BOND)=310.099 E(ANGL)=455.406 | | E(IMPR)=130.656 E(VDW )=17.453 E(CDIH)=30.976 E(NOE )=24.224 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1739.920 E(kin)=810.361 temperature=1010.638 | | Etotal =929.559 grad(E)=99.711 E(BOND)=280.845 E(ANGL)=445.714 | | E(IMPR)=121.393 E(VDW )=17.789 E(CDIH)=31.844 E(NOE )=31.975 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1738.378 E(kin)=770.202 temperature=960.554 | | Etotal =968.175 grad(E)=103.584 E(BOND)=317.852 E(ANGL)=458.944 | | E(IMPR)=122.130 E(VDW )=18.406 E(CDIH)=32.179 E(NOE )=18.664 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1713.423 E(kin)=799.591 temperature=997.206 | | Etotal =913.832 grad(E)=102.903 E(BOND)=326.818 E(ANGL)=376.083 | | E(IMPR)=143.911 E(VDW )=20.496 E(CDIH)=27.654 E(NOE )=18.869 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1700.853 E(kin)=800.379 temperature=998.189 | | Etotal =900.474 grad(E)=100.170 E(BOND)=292.040 E(ANGL)=433.296 | | E(IMPR)=114.105 E(VDW )=19.732 E(CDIH)=22.691 E(NOE )=18.610 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1677.817 E(kin)=800.121 temperature=997.866 | | Etotal =877.696 grad(E)=94.721 E(BOND)=281.078 E(ANGL)=415.807 | | E(IMPR)=119.561 E(VDW )=21.774 E(CDIH)=20.467 E(NOE )=19.009 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1681.509 E(kin)=780.962 temperature=973.973 | | Etotal =900.546 grad(E)=97.923 E(BOND)=286.077 E(ANGL)=420.222 | | E(IMPR)=139.396 E(VDW )=22.093 E(CDIH)=17.093 E(NOE )=15.664 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1713.479 E(kin)=810.155 temperature=1010.381 | | Etotal =903.323 grad(E)=96.667 E(BOND)=316.311 E(ANGL)=379.368 | | E(IMPR)=137.030 E(VDW )=22.970 E(CDIH)=21.850 E(NOE )=25.795 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1704.409 E(kin)=837.226 temperature=1044.142 | | Etotal =867.183 grad(E)=96.994 E(BOND)=298.517 E(ANGL)=427.145 | | E(IMPR)=84.961 E(VDW )=21.208 E(CDIH)=21.033 E(NOE )=14.319 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1674.998 E(kin)=841.606 temperature=1049.605 | | Etotal =833.392 grad(E)=95.954 E(BOND)=268.269 E(ANGL)=397.404 | | E(IMPR)=107.733 E(VDW )=19.534 E(CDIH)=20.840 E(NOE )=19.613 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1688.921 E(kin)=823.089 temperature=1026.511 | | Etotal =865.832 grad(E)=94.850 E(BOND)=286.409 E(ANGL)=415.001 | | E(IMPR)=96.213 E(VDW )=18.604 E(CDIH)=25.310 E(NOE )=24.295 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1707.029 E(kin)=744.105 temperature=928.007 | | Etotal =962.924 grad(E)=102.739 E(BOND)=326.921 E(ANGL)=452.524 | | E(IMPR)=110.595 E(VDW )=18.707 E(CDIH)=28.531 E(NOE )=25.645 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1720.695 E(kin)=779.274 temperature=971.867 | | Etotal =941.422 grad(E)=100.813 E(BOND)=264.324 E(ANGL)=483.624 | | E(IMPR)=114.731 E(VDW )=20.115 E(CDIH)=27.582 E(NOE )=31.045 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1718.500 E(kin)=793.066 temperature=989.068 | | Etotal =925.434 grad(E)=99.241 E(BOND)=295.995 E(ANGL)=452.135 | | E(IMPR)=93.574 E(VDW )=20.890 E(CDIH)=29.786 E(NOE )=33.054 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1678.198 E(kin)=826.586 temperature=1030.873 | | Etotal =851.612 grad(E)=93.841 E(BOND)=288.159 E(ANGL)=395.108 | | E(IMPR)=104.526 E(VDW )=20.836 E(CDIH)=23.854 E(NOE )=19.129 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2619.106 E(kin)=781.353 temperature=974.460 | | Etotal =1837.753 grad(E)=115.170 E(BOND)=337.489 E(ANGL)=414.583 | | E(IMPR)=100.430 E(VDW )=14.969 E(CDIH)=944.485 E(NOE )=25.796 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1548.465 E(kin)=747.954 temperature=932.807 | | Etotal =800.511 grad(E)=85.270 E(BOND)=209.192 E(ANGL)=386.094 | | E(IMPR)=93.249 E(VDW )=10.041 E(CDIH)=29.422 E(NOE )=72.512 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981902 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1551.773 E(kin)=747.954 temperature=932.807 | | Etotal =803.818 grad(E)=85.270 E(BOND)=209.192 E(ANGL)=386.094 | | E(IMPR)=93.249 E(VDW )=13.348 E(CDIH)=29.422 E(NOE )=72.512 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1528.387 E(kin)=706.525 temperature=881.139 | | Etotal =821.862 grad(E)=85.328 E(BOND)=218.435 E(ANGL)=400.595 | | E(IMPR)=99.770 E(VDW )=9.598 E(CDIH)=22.418 E(NOE )=71.046 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979043 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1531.342 E(kin)=706.525 temperature=881.139 | | Etotal =824.818 grad(E)=85.329 E(BOND)=218.435 E(ANGL)=400.595 | | E(IMPR)=99.770 E(VDW )=12.553 E(CDIH)=22.418 E(NOE )=71.046 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1435.440 E(kin)=672.346 temperature=838.512 | | Etotal =763.095 grad(E)=81.809 E(BOND)=257.778 E(ANGL)=317.500 | | E(IMPR)=92.242 E(VDW )=20.557 E(CDIH)=34.021 E(NOE )=40.996 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986485 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1442.391 E(kin)=672.346 temperature=838.512 | | Etotal =770.045 grad(E)=81.815 E(BOND)=257.778 E(ANGL)=317.500 | | E(IMPR)=92.242 E(VDW )=27.507 E(CDIH)=34.021 E(NOE )=40.996 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1344.370 E(kin)=656.502 temperature=818.753 | | Etotal =687.869 grad(E)=77.736 E(BOND)=203.028 E(ANGL)=318.160 | | E(IMPR)=70.843 E(VDW )=21.652 E(CDIH)=28.070 E(NOE )=46.116 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02344 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1351.360 E(kin)=656.502 temperature=818.753 | | Etotal =694.858 grad(E)=77.741 E(BOND)=203.028 E(ANGL)=318.160 | | E(IMPR)=70.843 E(VDW )=28.642 E(CDIH)=28.070 E(NOE )=46.116 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1286.055 E(kin)=620.053 temperature=773.295 | | Etotal =666.002 grad(E)=78.321 E(BOND)=173.926 E(ANGL)=308.900 | | E(IMPR)=81.010 E(VDW )=18.305 E(CDIH)=32.469 E(NOE )=51.393 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03106 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1291.292 E(kin)=620.053 temperature=773.295 | | Etotal =671.239 grad(E)=78.327 E(BOND)=173.926 E(ANGL)=308.900 | | E(IMPR)=81.010 E(VDW )=23.542 E(CDIH)=32.469 E(NOE )=51.393 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1200.229 E(kin)=591.245 temperature=737.368 | | Etotal =608.984 grad(E)=72.264 E(BOND)=199.056 E(ANGL)=275.622 | | E(IMPR)=58.632 E(VDW )=19.694 E(CDIH)=19.123 E(NOE )=36.858 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05338 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1205.745 E(kin)=591.245 temperature=737.368 | | Etotal =614.500 grad(E)=72.260 E(BOND)=199.056 E(ANGL)=275.622 | | E(IMPR)=58.632 E(VDW )=25.209 E(CDIH)=19.123 E(NOE )=36.858 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1151.069 E(kin)=498.272 temperature=621.417 | | Etotal =652.797 grad(E)=79.377 E(BOND)=198.620 E(ANGL)=269.339 | | E(IMPR)=82.285 E(VDW )=24.249 E(CDIH)=37.194 E(NOE )=41.110 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956027 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1157.719 E(kin)=498.272 temperature=621.417 | | Etotal =659.447 grad(E)=79.391 E(BOND)=198.620 E(ANGL)=269.339 | | E(IMPR)=82.285 E(VDW )=30.899 E(CDIH)=37.194 E(NOE )=41.110 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1083.419 E(kin)=521.340 temperature=650.187 | | Etotal =562.078 grad(E)=71.706 E(BOND)=161.937 E(ANGL)=235.810 | | E(IMPR)=69.430 E(VDW )=21.080 E(CDIH)=19.100 E(NOE )=54.721 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08364 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1088.329 E(kin)=521.340 temperature=650.187 | | Etotal =566.988 grad(E)=71.703 E(BOND)=161.937 E(ANGL)=235.810 | | E(IMPR)=69.430 E(VDW )=25.990 E(CDIH)=19.100 E(NOE )=54.721 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1014.980 E(kin)=433.515 temperature=540.656 | | Etotal =581.465 grad(E)=77.212 E(BOND)=165.738 E(ANGL)=238.060 | | E(IMPR)=86.278 E(VDW )=26.218 E(CDIH)=16.344 E(NOE )=48.828 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983011 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1021.117 E(kin)=433.515 temperature=540.656 | | Etotal =587.602 grad(E)=77.224 E(BOND)=165.738 E(ANGL)=238.060 | | E(IMPR)=86.278 E(VDW )=32.355 E(CDIH)=16.344 E(NOE )=48.828 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=936.006 E(kin)=430.094 temperature=536.389 | | Etotal =505.912 grad(E)=70.672 E(BOND)=120.401 E(ANGL)=220.739 | | E(IMPR)=62.895 E(VDW )=27.693 E(CDIH)=17.673 E(NOE )=56.512 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07278 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=941.894 E(kin)=430.094 temperature=536.389 | | Etotal =511.800 grad(E)=70.692 E(BOND)=120.401 E(ANGL)=220.739 | | E(IMPR)=62.895 E(VDW )=33.581 E(CDIH)=17.673 E(NOE )=56.512 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=842.333 E(kin)=365.512 temperature=455.846 | | Etotal =476.821 grad(E)=63.882 E(BOND)=125.563 E(ANGL)=197.578 | | E(IMPR)=60.392 E(VDW )=29.149 E(CDIH)=22.502 E(NOE )=41.637 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01299 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=848.312 E(kin)=365.512 temperature=455.846 | | Etotal =482.800 grad(E)=63.918 E(BOND)=125.563 E(ANGL)=197.578 | | E(IMPR)=60.392 E(VDW )=35.128 E(CDIH)=22.502 E(NOE )=41.637 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=765.138 E(kin)=346.700 temperature=432.385 | | Etotal =418.438 grad(E)=57.805 E(BOND)=105.117 E(ANGL)=177.262 | | E(IMPR)=34.676 E(VDW )=30.671 E(CDIH)=10.705 E(NOE )=60.007 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08096 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=771.399 E(kin)=346.700 temperature=432.385 | | Etotal =424.699 grad(E)=57.860 E(BOND)=105.117 E(ANGL)=177.262 | | E(IMPR)=34.676 E(VDW )=36.933 E(CDIH)=10.705 E(NOE )=60.007 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=677.214 E(kin)=286.372 temperature=357.147 | | Etotal =390.842 grad(E)=56.172 E(BOND)=96.892 E(ANGL)=173.534 | | E(IMPR)=36.782 E(VDW )=16.805 E(CDIH)=18.560 E(NOE )=48.270 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02042 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=678.860 E(kin)=286.372 temperature=357.147 | | Etotal =392.488 grad(E)=56.205 E(BOND)=96.892 E(ANGL)=173.534 | | E(IMPR)=36.782 E(VDW )=18.450 E(CDIH)=18.560 E(NOE )=48.270 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=597.859 E(kin)=230.801 temperature=287.842 | | Etotal =367.058 grad(E)=53.592 E(BOND)=93.885 E(ANGL)=155.370 | | E(IMPR)=36.876 E(VDW )=15.721 E(CDIH)=12.398 E(NOE )=52.809 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959472 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=599.038 E(kin)=230.801 temperature=287.842 | | Etotal =368.237 grad(E)=53.614 E(BOND)=93.885 E(ANGL)=155.370 | | E(IMPR)=36.876 E(VDW )=16.900 E(CDIH)=12.398 E(NOE )=52.809 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=515.453 E(kin)=193.667 temperature=241.531 | | Etotal =321.786 grad(E)=51.175 E(BOND)=90.592 E(ANGL)=122.020 | | E(IMPR)=26.174 E(VDW )=14.136 E(CDIH)=16.707 E(NOE )=52.157 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966122 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=516.943 E(kin)=193.667 temperature=241.531 | | Etotal =323.276 grad(E)=51.163 E(BOND)=90.592 E(ANGL)=122.020 | | E(IMPR)=26.174 E(VDW )=15.626 E(CDIH)=16.707 E(NOE )=52.157 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=437.353 E(kin)=160.094 temperature=199.660 | | Etotal =277.259 grad(E)=45.083 E(BOND)=61.755 E(ANGL)=103.605 | | E(IMPR)=25.857 E(VDW )=9.475 E(CDIH)=11.395 E(NOE )=65.172 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998299 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=436.469 E(kin)=160.094 temperature=199.660 | | Etotal =276.375 grad(E)=45.073 E(BOND)=61.755 E(ANGL)=103.605 | | E(IMPR)=25.857 E(VDW )=8.591 E(CDIH)=11.395 E(NOE )=65.172 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=346.257 E(kin)=118.449 temperature=147.723 | | Etotal =227.808 grad(E)=40.845 E(BOND)=50.259 E(ANGL)=72.953 | | E(IMPR)=25.247 E(VDW )=5.855 E(CDIH)=11.683 E(NOE )=61.812 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984819 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=344.943 E(kin)=118.449 temperature=147.723 | | Etotal =226.494 grad(E)=40.847 E(BOND)=50.259 E(ANGL)=72.953 | | E(IMPR)=25.247 E(VDW )=4.541 E(CDIH)=11.683 E(NOE )=61.812 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.121 E(kin)=80.641 temperature=100.571 | | Etotal =179.480 grad(E)=31.861 E(BOND)=34.095 E(ANGL)=59.356 | | E(IMPR)=13.247 E(VDW )=3.636 E(CDIH)=11.155 E(NOE )=57.990 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00571 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =129.360 grad(E)=3.380 E(BOND)=5.377 E(ANGL)=22.592 | | E(IMPR)=4.030 E(VDW )=26.882 E(CDIH)=10.618 E(NOE )=59.861 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =124.038 grad(E)=2.307 E(BOND)=4.486 E(ANGL)=22.076 | | E(IMPR)=3.248 E(VDW )=22.462 E(CDIH)=9.202 E(NOE )=62.564 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =121.271 grad(E)=1.520 E(BOND)=4.238 E(ANGL)=21.745 | | E(IMPR)=3.076 E(VDW )=20.691 E(CDIH)=8.791 E(NOE )=62.730 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =119.131 grad(E)=1.801 E(BOND)=3.610 E(ANGL)=21.921 | | E(IMPR)=2.954 E(VDW )=18.815 E(CDIH)=8.822 E(NOE )=63.009 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =117.427 grad(E)=1.376 E(BOND)=3.405 E(ANGL)=20.650 | | E(IMPR)=3.079 E(VDW )=18.472 E(CDIH)=9.026 E(NOE )=62.795 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =116.384 grad(E)=1.071 E(BOND)=3.802 E(ANGL)=20.828 | | E(IMPR)=3.106 E(VDW )=17.831 E(CDIH)=8.842 E(NOE )=61.975 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0001 ----------------------- | Etotal =115.594 grad(E)=1.050 E(BOND)=3.683 E(ANGL)=20.734 | | E(IMPR)=2.957 E(VDW )=17.075 E(CDIH)=8.781 E(NOE )=62.364 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =114.858 grad(E)=0.916 E(BOND)=3.561 E(ANGL)=20.725 | | E(IMPR)=3.062 E(VDW )=16.340 E(CDIH)=9.030 E(NOE )=62.139 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =114.025 grad(E)=0.864 E(BOND)=3.353 E(ANGL)=20.631 | | E(IMPR)=2.969 E(VDW )=15.959 E(CDIH)=9.864 E(NOE )=61.249 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =113.431 grad(E)=0.698 E(BOND)=3.409 E(ANGL)=19.972 | | E(IMPR)=2.840 E(VDW )=16.339 E(CDIH)=9.825 E(NOE )=61.046 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =113.097 grad(E)=0.536 E(BOND)=3.371 E(ANGL)=19.526 | | E(IMPR)=2.780 E(VDW )=16.473 E(CDIH)=9.381 E(NOE )=61.567 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =112.825 grad(E)=0.412 E(BOND)=3.354 E(ANGL)=19.646 | | E(IMPR)=2.756 E(VDW )=16.228 E(CDIH)=9.363 E(NOE )=61.477 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =112.639 grad(E)=0.450 E(BOND)=3.362 E(ANGL)=19.510 | | E(IMPR)=2.761 E(VDW )=16.412 E(CDIH)=9.377 E(NOE )=61.217 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =112.520 grad(E)=0.232 E(BOND)=3.330 E(ANGL)=19.574 | | E(IMPR)=2.747 E(VDW )=16.182 E(CDIH)=9.280 E(NOE )=61.408 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =112.456 grad(E)=0.305 E(BOND)=3.324 E(ANGL)=19.571 | | E(IMPR)=2.753 E(VDW )=16.048 E(CDIH)=9.392 E(NOE )=61.369 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =112.367 grad(E)=0.322 E(BOND)=3.341 E(ANGL)=19.606 | | E(IMPR)=2.796 E(VDW )=15.888 E(CDIH)=9.356 E(NOE )=61.380 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =112.289 grad(E)=0.326 E(BOND)=3.394 E(ANGL)=19.725 | | E(IMPR)=2.820 E(VDW )=15.772 E(CDIH)=9.465 E(NOE )=61.114 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =112.141 grad(E)=0.436 E(BOND)=3.505 E(ANGL)=19.802 | | E(IMPR)=2.941 E(VDW )=15.553 E(CDIH)=9.686 E(NOE )=60.654 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0001 ----------------------- | Etotal =111.871 grad(E)=0.595 E(BOND)=3.334 E(ANGL)=19.680 | | E(IMPR)=3.030 E(VDW )=15.400 E(CDIH)=9.748 E(NOE )=60.679 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.604 grad(E)=0.557 E(BOND)=3.345 E(ANGL)=19.645 | | E(IMPR)=2.993 E(VDW )=14.984 E(CDIH)=9.558 E(NOE )=61.079 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =111.364 grad(E)=0.494 E(BOND)=3.320 E(ANGL)=19.549 | | E(IMPR)=3.021 E(VDW )=15.046 E(CDIH)=9.487 E(NOE )=60.940 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.135 grad(E)=0.681 E(BOND)=3.429 E(ANGL)=19.455 | | E(IMPR)=2.964 E(VDW )=14.842 E(CDIH)=9.623 E(NOE )=60.821 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =110.806 grad(E)=0.629 E(BOND)=3.410 E(ANGL)=19.282 | | E(IMPR)=2.987 E(VDW )=14.915 E(CDIH)=9.600 E(NOE )=60.614 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =110.464 grad(E)=0.419 E(BOND)=3.331 E(ANGL)=19.042 | | E(IMPR)=2.887 E(VDW )=14.859 E(CDIH)=9.788 E(NOE )=60.557 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.247 grad(E)=0.494 E(BOND)=3.320 E(ANGL)=18.946 | | E(IMPR)=2.943 E(VDW )=14.896 E(CDIH)=9.903 E(NOE )=60.238 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.061 grad(E)=0.456 E(BOND)=3.241 E(ANGL)=19.003 | | E(IMPR)=2.957 E(VDW )=14.670 E(CDIH)=9.995 E(NOE )=60.196 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =109.927 grad(E)=0.339 E(BOND)=3.266 E(ANGL)=19.094 | | E(IMPR)=2.896 E(VDW )=14.429 E(CDIH)=9.930 E(NOE )=60.311 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =109.847 grad(E)=0.279 E(BOND)=3.281 E(ANGL)=19.260 | | E(IMPR)=2.935 E(VDW )=14.290 E(CDIH)=9.851 E(NOE )=60.230 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =109.803 grad(E)=0.227 E(BOND)=3.290 E(ANGL)=19.323 | | E(IMPR)=2.959 E(VDW )=14.261 E(CDIH)=9.829 E(NOE )=60.141 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =109.773 grad(E)=0.149 E(BOND)=3.232 E(ANGL)=19.293 | | E(IMPR)=2.971 E(VDW )=14.218 E(CDIH)=9.797 E(NOE )=60.262 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =109.740 grad(E)=0.191 E(BOND)=3.247 E(ANGL)=19.304 | | E(IMPR)=2.949 E(VDW )=14.226 E(CDIH)=9.705 E(NOE )=60.308 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =109.692 grad(E)=0.177 E(BOND)=3.206 E(ANGL)=19.134 | | E(IMPR)=2.926 E(VDW )=14.281 E(CDIH)=9.591 E(NOE )=60.555 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =109.627 grad(E)=0.281 E(BOND)=3.183 E(ANGL)=19.092 | | E(IMPR)=2.902 E(VDW )=14.165 E(CDIH)=9.524 E(NOE )=60.761 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =109.543 grad(E)=0.368 E(BOND)=3.203 E(ANGL)=19.003 | | E(IMPR)=2.909 E(VDW )=14.241 E(CDIH)=9.576 E(NOE )=60.612 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.445 grad(E)=0.301 E(BOND)=3.252 E(ANGL)=19.094 | | E(IMPR)=2.859 E(VDW )=14.038 E(CDIH)=9.603 E(NOE )=60.599 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.370 grad(E)=0.310 E(BOND)=3.230 E(ANGL)=19.189 | | E(IMPR)=2.838 E(VDW )=13.932 E(CDIH)=9.563 E(NOE )=60.618 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.292 grad(E)=0.333 E(BOND)=3.233 E(ANGL)=19.264 | | E(IMPR)=2.840 E(VDW )=13.820 E(CDIH)=9.666 E(NOE )=60.470 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.189 grad(E)=0.332 E(BOND)=3.212 E(ANGL)=19.291 | | E(IMPR)=2.925 E(VDW )=13.793 E(CDIH)=9.815 E(NOE )=60.153 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =109.124 grad(E)=0.271 E(BOND)=3.229 E(ANGL)=19.335 | | E(IMPR)=2.939 E(VDW )=13.727 E(CDIH)=9.823 E(NOE )=60.071 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.061 grad(E)=0.229 E(BOND)=3.191 E(ANGL)=19.378 | | E(IMPR)=2.928 E(VDW )=13.654 E(CDIH)=9.825 E(NOE )=60.085 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.166 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.166 E(NOE)= 45.807 NOEPRI: RMS diff. = 0.088, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.088, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.880996E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.295 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.770 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.448 Energy= 0.032 C= 1.000 Equil= -31.762 Delta= -10.314 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.592 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.59223 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.342524E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.506 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.506463 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.367 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.366675 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_5.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_5.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 6.00000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 372585568. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.06317 0.03305 -0.05508 ang. mom. [amu A/ps] : -4381.49947 44644.72747 -28506.26220 kin. ener. [Kcal/mol] : 0.26091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1597.209 E(kin)=817.681 temperature=1019.766 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2054.532 E(kin)=808.862 temperature=1008.769 | | Etotal =1245.670 grad(E)=65.028 E(BOND)=246.748 E(ANGL)=386.547 | | E(IMPR)=108.920 E(VDW )=12.182 E(CDIH)=156.871 E(NOE )=334.402 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1934.715 E(kin)=861.388 temperature=1074.275 | | Etotal =1073.327 grad(E)=57.241 E(BOND)=210.529 E(ANGL)=335.774 | | E(IMPR)=107.442 E(VDW )=12.620 E(CDIH)=110.135 E(NOE )=296.826 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1867.691 E(kin)=836.059 temperature=1042.686 | | Etotal =1031.632 grad(E)=59.952 E(BOND)=232.994 E(ANGL)=387.480 | | E(IMPR)=87.786 E(VDW )=13.258 E(CDIH)=86.405 E(NOE )=223.709 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1792.274 E(kin)=811.648 temperature=1012.242 | | Etotal =980.626 grad(E)=59.653 E(BOND)=210.066 E(ANGL)=337.968 | | E(IMPR)=139.287 E(VDW )=15.577 E(CDIH)=74.255 E(NOE )=203.474 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1752.317 E(kin)=823.115 temperature=1026.544 | | Etotal =929.202 grad(E)=58.789 E(BOND)=211.473 E(ANGL)=345.001 | | E(IMPR)=81.060 E(VDW )=14.816 E(CDIH)=81.234 E(NOE )=195.617 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1717.999 E(kin)=793.866 temperature=990.066 | | Etotal =924.133 grad(E)=60.122 E(BOND)=219.575 E(ANGL)=357.385 | | E(IMPR)=73.821 E(VDW )=17.820 E(CDIH)=99.816 E(NOE )=155.715 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1717.233 E(kin)=815.937 temperature=1017.592 | | Etotal =901.296 grad(E)=59.969 E(BOND)=213.623 E(ANGL)=336.272 | | E(IMPR)=77.028 E(VDW )=18.623 E(CDIH)=92.808 E(NOE )=162.942 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1695.359 E(kin)=794.679 temperature=991.079 | | Etotal =900.680 grad(E)=57.565 E(BOND)=214.290 E(ANGL)=350.625 | | E(IMPR)=72.573 E(VDW )=18.424 E(CDIH)=89.197 E(NOE )=155.572 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1706.504 E(kin)=795.481 temperature=992.079 | | Etotal =911.023 grad(E)=58.245 E(BOND)=189.101 E(ANGL)=414.181 | | E(IMPR)=63.225 E(VDW )=20.557 E(CDIH)=84.622 E(NOE )=139.336 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1688.392 E(kin)=807.291 temperature=1006.809 | | Etotal =881.101 grad(E)=57.305 E(BOND)=206.770 E(ANGL)=352.297 | | E(IMPR)=76.368 E(VDW )=20.853 E(CDIH)=112.781 E(NOE )=112.031 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1602.684 E(kin)=810.251 temperature=1010.501 | | Etotal =792.433 grad(E)=56.685 E(BOND)=185.584 E(ANGL)=337.440 | | E(IMPR)=100.398 E(VDW )=22.376 E(CDIH)=52.529 E(NOE )=94.105 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1591.924 E(kin)=762.835 temperature=951.365 | | Etotal =829.090 grad(E)=55.663 E(BOND)=183.453 E(ANGL)=417.637 | | E(IMPR)=103.947 E(VDW )=21.011 E(CDIH)=50.312 E(NOE )=52.730 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1559.340 E(kin)=792.115 temperature=987.882 | | Etotal =767.225 grad(E)=56.891 E(BOND)=211.637 E(ANGL)=328.179 | | E(IMPR)=90.600 E(VDW )=20.437 E(CDIH)=62.619 E(NOE )=53.753 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1539.689 E(kin)=816.166 temperature=1017.877 | | Etotal =723.523 grad(E)=55.083 E(BOND)=201.070 E(ANGL)=317.147 | | E(IMPR)=82.747 E(VDW )=16.182 E(CDIH)=51.296 E(NOE )=55.081 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1506.509 E(kin)=838.043 temperature=1045.161 | | Etotal =668.466 grad(E)=52.218 E(BOND)=165.026 E(ANGL)=315.763 | | E(IMPR)=88.896 E(VDW )=17.201 E(CDIH)=49.547 E(NOE )=32.033 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1514.126 E(kin)=771.820 temperature=962.572 | | Etotal =742.306 grad(E)=55.975 E(BOND)=207.488 E(ANGL)=325.461 | | E(IMPR)=79.738 E(VDW )=24.612 E(CDIH)=55.724 E(NOE )=49.283 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1546.859 E(kin)=778.299 temperature=970.651 | | Etotal =768.560 grad(E)=56.833 E(BOND)=194.396 E(ANGL)=361.886 | | E(IMPR)=87.348 E(VDW )=27.182 E(CDIH)=45.182 E(NOE )=52.567 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1582.827 E(kin)=826.733 temperature=1031.055 | | Etotal =756.094 grad(E)=53.585 E(BOND)=176.349 E(ANGL)=348.012 | | E(IMPR)=117.233 E(VDW )=27.035 E(CDIH)=44.535 E(NOE )=42.930 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1609.829 E(kin)=787.795 temperature=982.494 | | Etotal =822.034 grad(E)=56.847 E(BOND)=231.843 E(ANGL)=373.622 | | E(IMPR)=90.564 E(VDW )=22.496 E(CDIH)=61.618 E(NOE )=41.892 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1554.413 E(kin)=817.325 temperature=1019.323 | | Etotal =737.088 grad(E)=54.869 E(BOND)=191.234 E(ANGL)=346.007 | | E(IMPR)=105.522 E(VDW )=22.824 E(CDIH)=46.690 E(NOE )=24.811 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1551.659 E(kin)=843.001 temperature=1051.344 | | Etotal =708.658 grad(E)=53.415 E(BOND)=193.109 E(ANGL)=321.019 | | E(IMPR)=84.367 E(VDW )=22.157 E(CDIH)=74.667 E(NOE )=13.339 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1512.044 E(kin)=783.607 temperature=977.271 | | Etotal =728.437 grad(E)=57.031 E(BOND)=193.952 E(ANGL)=331.956 | | E(IMPR)=88.779 E(VDW )=20.492 E(CDIH)=72.722 E(NOE )=20.537 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1482.813 E(kin)=782.944 temperature=976.444 | | Etotal =699.869 grad(E)=53.852 E(BOND)=178.926 E(ANGL)=337.083 | | E(IMPR)=84.995 E(VDW )=22.070 E(CDIH)=60.780 E(NOE )=16.015 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1534.535 E(kin)=790.211 temperature=985.507 | | Etotal =744.325 grad(E)=56.094 E(BOND)=233.180 E(ANGL)=333.560 | | E(IMPR)=61.117 E(VDW )=22.644 E(CDIH)=52.913 E(NOE )=40.911 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1566.926 E(kin)=782.898 temperature=976.387 | | Etotal =784.028 grad(E)=58.236 E(BOND)=213.125 E(ANGL)=352.943 | | E(IMPR)=70.774 E(VDW )=23.262 E(CDIH)=61.059 E(NOE )=62.864 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1559.843 E(kin)=826.969 temperature=1031.351 | | Etotal =732.874 grad(E)=54.550 E(BOND)=183.094 E(ANGL)=338.831 | | E(IMPR)=80.475 E(VDW )=24.320 E(CDIH)=61.556 E(NOE )=44.598 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1560.819 E(kin)=791.747 temperature=987.423 | | Etotal =769.072 grad(E)=55.623 E(BOND)=210.343 E(ANGL)=356.579 | | E(IMPR)=75.584 E(VDW )=27.492 E(CDIH)=68.262 E(NOE )=30.813 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1563.018 E(kin)=804.359 temperature=1003.152 | | Etotal =758.659 grad(E)=57.292 E(BOND)=194.929 E(ANGL)=344.464 | | E(IMPR)=85.784 E(VDW )=31.221 E(CDIH)=69.043 E(NOE )=33.218 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1583.026 E(kin)=768.535 temperature=958.475 | | Etotal =814.491 grad(E)=60.789 E(BOND)=218.532 E(ANGL)=367.434 | | E(IMPR)=95.781 E(VDW )=39.051 E(CDIH)=62.388 E(NOE )=31.306 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1637.781 E(kin)=780.847 temperature=973.829 | | Etotal =856.934 grad(E)=61.376 E(BOND)=242.080 E(ANGL)=377.999 | | E(IMPR)=95.022 E(VDW )=43.014 E(CDIH)=60.539 E(NOE )=38.280 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1620.520 E(kin)=834.005 temperature=1040.125 | | Etotal =786.515 grad(E)=56.850 E(BOND)=189.245 E(ANGL)=365.589 | | E(IMPR)=78.035 E(VDW )=43.911 E(CDIH)=67.924 E(NOE )=41.811 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1674.861 E(kin)=765.991 temperature=955.301 | | Etotal =908.870 grad(E)=61.729 E(BOND)=236.922 E(ANGL)=417.871 | | E(IMPR)=102.045 E(VDW )=47.497 E(CDIH)=80.430 E(NOE )=24.105 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1651.107 E(kin)=802.827 temperature=1001.241 | | Etotal =848.281 grad(E)=62.329 E(BOND)=262.243 E(ANGL)=349.219 | | E(IMPR)=81.702 E(VDW )=47.922 E(CDIH)=87.662 E(NOE )=19.534 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1600.248 E(kin)=818.038 temperature=1020.212 | | Etotal =782.210 grad(E)=60.188 E(BOND)=246.718 E(ANGL)=320.344 | | E(IMPR)=55.361 E(VDW )=46.488 E(CDIH)=87.970 E(NOE )=25.328 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1603.413 E(kin)=802.925 temperature=1001.364 | | Etotal =800.488 grad(E)=59.125 E(BOND)=240.278 E(ANGL)=334.513 | | E(IMPR)=88.710 E(VDW )=44.250 E(CDIH)=76.167 E(NOE )=16.571 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1641.717 E(kin)=817.845 temperature=1019.972 | | Etotal =823.872 grad(E)=59.429 E(BOND)=223.598 E(ANGL)=366.271 | | E(IMPR)=85.212 E(VDW )=40.343 E(CDIH)=79.373 E(NOE )=29.074 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1622.684 E(kin)=768.231 temperature=958.095 | | Etotal =854.453 grad(E)=65.673 E(BOND)=242.267 E(ANGL)=371.717 | | E(IMPR)=105.592 E(VDW )=38.592 E(CDIH)=68.548 E(NOE )=27.737 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1599.552 E(kin)=802.014 temperature=1000.227 | | Etotal =797.538 grad(E)=61.812 E(BOND)=248.555 E(ANGL)=353.281 | | E(IMPR)=76.880 E(VDW )=37.640 E(CDIH)=59.348 E(NOE )=21.835 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1600.602 E(kin)=776.281 temperature=968.135 | | Etotal =824.321 grad(E)=60.718 E(BOND)=239.452 E(ANGL)=394.644 | | E(IMPR)=64.415 E(VDW )=40.133 E(CDIH)=56.952 E(NOE )=28.725 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1589.557 E(kin)=797.827 temperature=995.006 | | Etotal =791.730 grad(E)=60.423 E(BOND)=257.460 E(ANGL)=326.724 | | E(IMPR)=72.535 E(VDW )=41.347 E(CDIH)=60.638 E(NOE )=33.026 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1598.788 E(kin)=802.183 temperature=1000.439 | | Etotal =796.604 grad(E)=58.732 E(BOND)=240.461 E(ANGL)=373.202 | | E(IMPR)=62.755 E(VDW )=39.632 E(CDIH)=52.054 E(NOE )=28.501 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1617.184 E(kin)=847.311 temperature=1056.720 | | Etotal =769.872 grad(E)=59.222 E(BOND)=233.531 E(ANGL)=342.819 | | E(IMPR)=81.152 E(VDW )=43.460 E(CDIH)=39.124 E(NOE )=29.786 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1580.540 E(kin)=790.114 temperature=985.387 | | Etotal =790.426 grad(E)=59.187 E(BOND)=218.782 E(ANGL)=384.012 | | E(IMPR)=79.452 E(VDW )=43.160 E(CDIH)=43.874 E(NOE )=21.146 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1609.561 E(kin)=762.097 temperature=950.445 | | Etotal =847.464 grad(E)=62.160 E(BOND)=243.960 E(ANGL)=358.017 | | E(IMPR)=118.003 E(VDW )=39.459 E(CDIH)=59.823 E(NOE )=28.201 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1596.058 E(kin)=809.357 temperature=1009.385 | | Etotal =786.702 grad(E)=56.972 E(BOND)=218.414 E(ANGL)=360.288 | | E(IMPR)=93.687 E(VDW )=33.629 E(CDIH)=50.934 E(NOE )=29.749 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1660.383 E(kin)=810.832 temperature=1011.225 | | Etotal =849.550 grad(E)=60.136 E(BOND)=226.742 E(ANGL)=402.787 | | E(IMPR)=113.275 E(VDW )=29.034 E(CDIH)=46.938 E(NOE )=30.775 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1616.881 E(kin)=813.409 temperature=1014.439 | | Etotal =803.473 grad(E)=60.573 E(BOND)=245.722 E(ANGL)=357.859 | | E(IMPR)=85.348 E(VDW )=27.436 E(CDIH)=55.805 E(NOE )=31.302 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1614.163 E(kin)=789.037 temperature=984.043 | | Etotal =825.126 grad(E)=60.829 E(BOND)=242.285 E(ANGL)=379.511 | | E(IMPR)=73.400 E(VDW )=24.322 E(CDIH)=60.135 E(NOE )=45.475 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1595.857 E(kin)=795.486 temperature=992.087 | | Etotal =800.370 grad(E)=61.153 E(BOND)=243.584 E(ANGL)=370.821 | | E(IMPR)=83.357 E(VDW )=22.554 E(CDIH)=49.461 E(NOE )=30.594 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1584.427 E(kin)=801.711 temperature=999.850 | | Etotal =782.716 grad(E)=62.114 E(BOND)=264.543 E(ANGL)=359.115 | | E(IMPR)=60.334 E(VDW )=20.335 E(CDIH)=41.482 E(NOE )=36.907 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1585.657 E(kin)=762.573 temperature=951.039 | | Etotal =823.083 grad(E)=65.128 E(BOND)=246.899 E(ANGL)=395.533 | | E(IMPR)=79.381 E(VDW )=18.304 E(CDIH)=52.210 E(NOE )=30.756 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1593.804 E(kin)=772.790 temperature=963.780 | | Etotal =821.015 grad(E)=61.781 E(BOND)=250.599 E(ANGL)=365.045 | | E(IMPR)=96.520 E(VDW )=18.349 E(CDIH)=53.079 E(NOE )=37.422 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1608.186 E(kin)=858.970 temperature=1071.260 | | Etotal =749.215 grad(E)=61.311 E(BOND)=243.824 E(ANGL)=331.524 | | E(IMPR)=70.346 E(VDW )=18.981 E(CDIH)=53.539 E(NOE )=31.001 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1634.454 E(kin)=782.627 temperature=976.049 | | Etotal =851.827 grad(E)=64.504 E(BOND)=255.427 E(ANGL)=415.902 | | E(IMPR)=71.003 E(VDW )=20.111 E(CDIH)=49.647 E(NOE )=39.737 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1638.478 E(kin)=787.495 temperature=982.120 | | Etotal =850.983 grad(E)=64.009 E(BOND)=267.326 E(ANGL)=368.682 | | E(IMPR)=89.205 E(VDW )=20.796 E(CDIH)=46.768 E(NOE )=58.206 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1601.508 E(kin)=866.770 temperature=1080.988 | | Etotal =734.738 grad(E)=59.411 E(BOND)=234.047 E(ANGL)=330.124 | | E(IMPR)=55.450 E(VDW )=20.263 E(CDIH)=57.922 E(NOE )=36.932 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1621.719 E(kin)=799.710 temperature=997.354 | | Etotal =822.009 grad(E)=65.302 E(BOND)=262.908 E(ANGL)=354.302 | | E(IMPR)=78.811 E(VDW )=19.398 E(CDIH)=61.672 E(NOE )=44.919 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1626.315 E(kin)=821.714 temperature=1024.796 | | Etotal =804.601 grad(E)=63.206 E(BOND)=252.109 E(ANGL)=348.618 | | E(IMPR)=92.576 E(VDW )=19.490 E(CDIH)=58.986 E(NOE )=32.822 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1611.981 E(kin)=781.423 temperature=974.548 | | Etotal =830.557 grad(E)=66.159 E(BOND)=259.335 E(ANGL)=400.891 | | E(IMPR)=63.843 E(VDW )=18.230 E(CDIH)=58.767 E(NOE )=29.491 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1615.786 E(kin)=773.402 temperature=964.544 | | Etotal =842.384 grad(E)=62.452 E(BOND)=251.125 E(ANGL)=399.316 | | E(IMPR)=85.972 E(VDW )=15.990 E(CDIH)=47.121 E(NOE )=42.861 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1619.128 E(kin)=797.702 temperature=994.850 | | Etotal =821.426 grad(E)=60.728 E(BOND)=234.533 E(ANGL)=389.713 | | E(IMPR)=97.902 E(VDW )=14.410 E(CDIH)=54.928 E(NOE )=29.940 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1634.004 E(kin)=840.164 temperature=1047.806 | | Etotal =793.840 grad(E)=62.566 E(BOND)=242.633 E(ANGL)=356.797 | | E(IMPR)=75.270 E(VDW )=14.882 E(CDIH)=56.598 E(NOE )=47.660 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1603.471 E(kin)=776.121 temperature=967.935 | | Etotal =827.350 grad(E)=64.621 E(BOND)=253.970 E(ANGL)=375.248 | | E(IMPR)=71.544 E(VDW )=16.344 E(CDIH)=69.508 E(NOE )=40.736 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1622.490 E(kin)=802.950 temperature=1001.395 | | Etotal =819.540 grad(E)=64.299 E(BOND)=268.830 E(ANGL)=370.143 | | E(IMPR)=54.415 E(VDW )=15.564 E(CDIH)=65.952 E(NOE )=44.636 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1546.274 E(kin)=836.099 temperature=1042.736 | | Etotal =710.176 grad(E)=59.224 E(BOND)=219.749 E(ANGL)=353.459 | | E(IMPR)=54.209 E(VDW )=12.930 E(CDIH)=51.922 E(NOE )=17.908 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1575.912 E(kin)=783.919 temperature=977.660 | | Etotal =791.993 grad(E)=61.978 E(BOND)=226.667 E(ANGL)=412.293 | | E(IMPR)=70.118 E(VDW )=13.484 E(CDIH)=44.613 E(NOE )=24.818 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1556.213 E(kin)=805.645 temperature=1004.756 | | Etotal =750.568 grad(E)=60.616 E(BOND)=232.333 E(ANGL)=353.887 | | E(IMPR)=80.032 E(VDW )=14.367 E(CDIH)=45.511 E(NOE )=24.439 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1571.194 E(kin)=783.487 temperature=977.122 | | Etotal =787.707 grad(E)=61.226 E(BOND)=271.497 E(ANGL)=356.131 | | E(IMPR)=74.557 E(VDW )=14.941 E(CDIH)=46.277 E(NOE )=24.304 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1587.824 E(kin)=809.726 temperature=1009.846 | | Etotal =778.098 grad(E)=63.286 E(BOND)=262.261 E(ANGL)=340.484 | | E(IMPR)=62.589 E(VDW )=18.932 E(CDIH)=43.340 E(NOE )=50.492 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1608.133 E(kin)=792.595 temperature=988.480 | | Etotal =815.539 grad(E)=65.145 E(BOND)=260.500 E(ANGL)=370.202 | | E(IMPR)=67.947 E(VDW )=20.169 E(CDIH)=55.576 E(NOE )=41.145 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1612.860 E(kin)=812.537 temperature=1013.352 | | Etotal =800.323 grad(E)=61.333 E(BOND)=228.930 E(ANGL)=362.151 | | E(IMPR)=97.516 E(VDW )=19.315 E(CDIH)=56.606 E(NOE )=35.806 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1588.903 E(kin)=808.913 temperature=1008.831 | | Etotal =779.990 grad(E)=65.917 E(BOND)=251.740 E(ANGL)=362.350 | | E(IMPR)=73.239 E(VDW )=17.915 E(CDIH)=39.046 E(NOE )=35.700 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1570.327 E(kin)=796.399 temperature=993.225 | | Etotal =773.928 grad(E)=65.226 E(BOND)=273.060 E(ANGL)=346.028 | | E(IMPR)=76.858 E(VDW )=17.601 E(CDIH)=34.378 E(NOE )=26.003 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1547.312 E(kin)=845.129 temperature=1053.999 | | Etotal =702.183 grad(E)=62.768 E(BOND)=231.549 E(ANGL)=323.113 | | E(IMPR)=60.262 E(VDW )=18.093 E(CDIH)=43.837 E(NOE )=25.330 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1527.505 E(kin)=780.779 temperature=973.744 | | Etotal =746.726 grad(E)=62.319 E(BOND)=278.926 E(ANGL)=311.405 | | E(IMPR)=77.831 E(VDW )=19.947 E(CDIH)=35.375 E(NOE )=23.241 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1540.775 E(kin)=790.112 temperature=985.384 | | Etotal =750.664 grad(E)=64.985 E(BOND)=259.782 E(ANGL)=358.451 | | E(IMPR)=57.208 E(VDW )=22.896 E(CDIH)=30.491 E(NOE )=21.834 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1566.194 E(kin)=809.250 temperature=1009.252 | | Etotal =756.945 grad(E)=60.349 E(BOND)=242.826 E(ANGL)=339.211 | | E(IMPR)=79.244 E(VDW )=27.185 E(CDIH)=38.831 E(NOE )=29.647 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1556.464 E(kin)=796.582 temperature=993.453 | | Etotal =759.882 grad(E)=63.154 E(BOND)=224.322 E(ANGL)=356.509 | | E(IMPR)=90.296 E(VDW )=27.206 E(CDIH)=42.462 E(NOE )=19.086 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1576.582 E(kin)=790.681 temperature=986.094 | | Etotal =785.901 grad(E)=63.717 E(BOND)=225.883 E(ANGL)=386.184 | | E(IMPR)=87.442 E(VDW )=27.826 E(CDIH)=43.467 E(NOE )=15.097 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1653.539 E(kin)=835.640 temperature=1042.164 | | Etotal =817.898 grad(E)=63.353 E(BOND)=232.500 E(ANGL)=379.593 | | E(IMPR)=94.457 E(VDW )=28.097 E(CDIH)=58.561 E(NOE )=24.691 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1618.440 E(kin)=847.826 temperature=1057.361 | | Etotal =770.615 grad(E)=64.039 E(BOND)=255.498 E(ANGL)=336.417 | | E(IMPR)=83.365 E(VDW )=27.693 E(CDIH)=44.199 E(NOE )=23.442 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1628.788 E(kin)=800.342 temperature=998.142 | | Etotal =828.446 grad(E)=66.131 E(BOND)=295.674 E(ANGL)=337.117 | | E(IMPR)=88.313 E(VDW )=31.010 E(CDIH)=51.405 E(NOE )=24.927 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1641.101 E(kin)=771.576 temperature=962.267 | | Etotal =869.524 grad(E)=70.717 E(BOND)=303.677 E(ANGL)=374.616 | | E(IMPR)=79.429 E(VDW )=32.509 E(CDIH)=52.423 E(NOE )=26.871 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1630.416 E(kin)=800.735 temperature=998.633 | | Etotal =829.680 grad(E)=66.662 E(BOND)=297.969 E(ANGL)=365.272 | | E(IMPR)=69.250 E(VDW )=33.417 E(CDIH)=44.598 E(NOE )=19.174 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1611.604 E(kin)=776.764 temperature=968.737 | | Etotal =834.840 grad(E)=66.799 E(BOND)=275.032 E(ANGL)=399.040 | | E(IMPR)=72.201 E(VDW )=36.001 E(CDIH)=37.354 E(NOE )=15.212 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1637.575 E(kin)=794.681 temperature=991.082 | | Etotal =842.894 grad(E)=66.510 E(BOND)=253.040 E(ANGL)=416.720 | | E(IMPR)=77.977 E(VDW )=37.832 E(CDIH)=47.350 E(NOE )=9.975 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1678.987 E(kin)=824.855 temperature=1028.713 | | Etotal =854.133 grad(E)=66.141 E(BOND)=295.094 E(ANGL)=370.341 | | E(IMPR)=88.505 E(VDW )=36.115 E(CDIH)=42.000 E(NOE )=22.077 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1611.565 E(kin)=759.183 temperature=946.810 | | Etotal =852.383 grad(E)=67.655 E(BOND)=276.082 E(ANGL)=410.357 | | E(IMPR)=68.715 E(VDW )=33.975 E(CDIH)=40.485 E(NOE )=22.769 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1603.049 E(kin)=793.425 temperature=989.516 | | Etotal =809.624 grad(E)=63.411 E(BOND)=238.302 E(ANGL)=424.831 | | E(IMPR)=59.185 E(VDW )=31.321 E(CDIH)=35.628 E(NOE )=20.357 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1629.504 E(kin)=777.793 temperature=970.020 | | Etotal =851.711 grad(E)=68.146 E(BOND)=270.330 E(ANGL)=395.339 | | E(IMPR)=97.899 E(VDW )=30.773 E(CDIH)=36.696 E(NOE )=20.673 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1624.334 E(kin)=773.670 temperature=964.879 | | Etotal =850.664 grad(E)=66.220 E(BOND)=256.067 E(ANGL)=405.063 | | E(IMPR)=91.620 E(VDW )=26.315 E(CDIH)=48.149 E(NOE )=23.450 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1598.439 E(kin)=799.057 temperature=996.540 | | Etotal =799.382 grad(E)=65.999 E(BOND)=268.169 E(ANGL)=368.216 | | E(IMPR)=67.310 E(VDW )=23.898 E(CDIH)=45.140 E(NOE )=26.648 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1595.652 E(kin)=807.905 temperature=1007.575 | | Etotal =787.746 grad(E)=67.343 E(BOND)=262.620 E(ANGL)=351.922 | | E(IMPR)=82.770 E(VDW )=20.524 E(CDIH)=43.950 E(NOE )=25.960 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1611.284 E(kin)=815.247 temperature=1016.731 | | Etotal =796.037 grad(E)=64.395 E(BOND)=233.474 E(ANGL)=373.049 | | E(IMPR)=88.372 E(VDW )=17.411 E(CDIH)=50.551 E(NOE )=33.179 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1619.150 E(kin)=770.663 temperature=961.128 | | Etotal =848.487 grad(E)=66.503 E(BOND)=282.400 E(ANGL)=397.995 | | E(IMPR)=65.640 E(VDW )=14.210 E(CDIH)=52.815 E(NOE )=35.427 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1636.718 E(kin)=826.808 temperature=1031.149 | | Etotal =809.910 grad(E)=63.092 E(BOND)=254.340 E(ANGL)=390.355 | | E(IMPR)=72.590 E(VDW )=13.883 E(CDIH)=53.764 E(NOE )=24.979 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1640.021 E(kin)=831.999 temperature=1037.624 | | Etotal =808.021 grad(E)=63.227 E(BOND)=268.227 E(ANGL)=389.810 | | E(IMPR)=63.317 E(VDW )=14.397 E(CDIH)=55.519 E(NOE )=16.753 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1605.625 E(kin)=844.458 temperature=1053.162 | | Etotal =761.166 grad(E)=60.715 E(BOND)=260.108 E(ANGL)=356.575 | | E(IMPR)=60.332 E(VDW )=13.554 E(CDIH)=50.417 E(NOE )=20.179 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1622.698 E(kin)=848.974 temperature=1058.794 | | Etotal =773.723 grad(E)=63.782 E(BOND)=259.906 E(ANGL)=331.331 | | E(IMPR)=77.231 E(VDW )=13.888 E(CDIH)=59.886 E(NOE )=31.480 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1631.865 E(kin)=806.864 temperature=1006.277 | | Etotal =825.001 grad(E)=67.031 E(BOND)=256.006 E(ANGL)=393.747 | | E(IMPR)=80.201 E(VDW )=13.428 E(CDIH)=55.249 E(NOE )=26.370 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1597.441 E(kin)=781.358 temperature=974.467 | | Etotal =816.083 grad(E)=68.008 E(BOND)=275.753 E(ANGL)=393.945 | | E(IMPR)=69.649 E(VDW )=13.382 E(CDIH)=42.872 E(NOE )=20.481 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1597.158 E(kin)=747.792 temperature=932.604 | | Etotal =849.366 grad(E)=68.819 E(BOND)=275.408 E(ANGL)=406.968 | | E(IMPR)=76.503 E(VDW )=13.865 E(CDIH)=45.490 E(NOE )=31.133 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1602.904 E(kin)=831.674 temperature=1037.217 | | Etotal =771.231 grad(E)=66.908 E(BOND)=268.285 E(ANGL)=353.768 | | E(IMPR)=75.167 E(VDW )=13.699 E(CDIH)=43.287 E(NOE )=17.024 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1586.209 E(kin)=775.466 temperature=967.119 | | Etotal =810.743 grad(E)=63.385 E(BOND)=272.714 E(ANGL)=378.624 | | E(IMPR)=91.539 E(VDW )=15.061 E(CDIH)=34.535 E(NOE )=18.269 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1595.269 E(kin)=811.117 temperature=1011.580 | | Etotal =784.152 grad(E)=66.124 E(BOND)=236.705 E(ANGL)=401.298 | | E(IMPR)=67.885 E(VDW )=15.995 E(CDIH)=37.792 E(NOE )=24.477 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1593.975 E(kin)=826.652 temperature=1030.955 | | Etotal =767.323 grad(E)=63.790 E(BOND)=271.409 E(ANGL)=343.355 | | E(IMPR)=78.624 E(VDW )=17.991 E(CDIH)=44.926 E(NOE )=11.018 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1635.126 E(kin)=747.247 temperature=931.925 | | Etotal =887.879 grad(E)=67.510 E(BOND)=314.834 E(ANGL)=402.146 | | E(IMPR)=93.910 E(VDW )=18.691 E(CDIH)=38.775 E(NOE )=19.523 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1599.513 E(kin)=836.073 temperature=1042.704 | | Etotal =763.440 grad(E)=63.718 E(BOND)=253.163 E(ANGL)=363.249 | | E(IMPR)=73.511 E(VDW )=19.147 E(CDIH)=37.331 E(NOE )=17.038 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1589.229 E(kin)=776.352 temperature=968.223 | | Etotal =812.877 grad(E)=65.807 E(BOND)=280.878 E(ANGL)=345.460 | | E(IMPR)=108.993 E(VDW )=18.935 E(CDIH)=34.534 E(NOE )=24.078 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1592.895 E(kin)=810.373 temperature=1010.653 | | Etotal =782.521 grad(E)=63.887 E(BOND)=234.036 E(ANGL)=379.980 | | E(IMPR)=87.801 E(VDW )=18.116 E(CDIH)=31.274 E(NOE )=31.315 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1586.264 E(kin)=791.617 temperature=987.261 | | Etotal =794.647 grad(E)=62.826 E(BOND)=251.172 E(ANGL)=370.356 | | E(IMPR)=104.175 E(VDW )=19.469 E(CDIH)=22.941 E(NOE )=26.533 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1596.629 E(kin)=779.516 temperature=972.169 | | Etotal =817.113 grad(E)=65.812 E(BOND)=306.731 E(ANGL)=363.937 | | E(IMPR)=76.449 E(VDW )=22.826 E(CDIH)=28.692 E(NOE )=18.479 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1598.535 E(kin)=814.454 temperature=1015.742 | | Etotal =784.081 grad(E)=64.833 E(BOND)=272.021 E(ANGL)=363.718 | | E(IMPR)=74.502 E(VDW )=22.976 E(CDIH)=37.055 E(NOE )=13.809 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1581.054 E(kin)=764.956 temperature=954.011 | | Etotal =816.098 grad(E)=66.143 E(BOND)=266.327 E(ANGL)=392.003 | | E(IMPR)=87.198 E(VDW )=20.388 E(CDIH)=36.872 E(NOE )=13.309 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1582.055 E(kin)=850.284 temperature=1060.427 | | Etotal =731.771 grad(E)=64.940 E(BOND)=268.914 E(ANGL)=323.152 | | E(IMPR)=64.080 E(VDW )=19.258 E(CDIH)=38.558 E(NOE )=17.810 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1612.983 E(kin)=822.442 temperature=1025.704 | | Etotal =790.541 grad(E)=66.221 E(BOND)=260.483 E(ANGL)=373.558 | | E(IMPR)=70.564 E(VDW )=18.725 E(CDIH)=31.294 E(NOE )=35.919 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1581.678 E(kin)=756.289 temperature=943.202 | | Etotal =825.389 grad(E)=68.657 E(BOND)=300.878 E(ANGL)=360.098 | | E(IMPR)=97.852 E(VDW )=19.806 E(CDIH)=22.885 E(NOE )=23.870 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1624.803 E(kin)=825.904 temperature=1030.022 | | Etotal =798.900 grad(E)=64.359 E(BOND)=273.310 E(ANGL)=353.097 | | E(IMPR)=97.819 E(VDW )=22.527 E(CDIH)=26.390 E(NOE )=25.758 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1616.914 E(kin)=822.247 temperature=1025.461 | | Etotal =794.667 grad(E)=65.330 E(BOND)=249.624 E(ANGL)=377.786 | | E(IMPR)=99.906 E(VDW )=24.257 E(CDIH)=24.062 E(NOE )=19.031 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1597.985 E(kin)=794.240 temperature=990.532 | | Etotal =803.745 grad(E)=64.556 E(BOND)=260.912 E(ANGL)=388.040 | | E(IMPR)=83.918 E(VDW )=25.011 E(CDIH)=32.156 E(NOE )=13.708 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1608.172 E(kin)=803.005 temperature=1001.464 | | Etotal =805.166 grad(E)=67.509 E(BOND)=238.390 E(ANGL)=399.191 | | E(IMPR)=104.083 E(VDW )=24.127 E(CDIH)=26.750 E(NOE )=12.625 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1628.129 E(kin)=791.425 temperature=987.021 | | Etotal =836.705 grad(E)=66.008 E(BOND)=273.879 E(ANGL)=403.423 | | E(IMPR)=87.543 E(VDW )=22.622 E(CDIH)=36.113 E(NOE )=13.123 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1615.262 E(kin)=811.354 temperature=1011.876 | | Etotal =803.908 grad(E)=68.107 E(BOND)=274.687 E(ANGL)=366.929 | | E(IMPR)=85.577 E(VDW )=22.427 E(CDIH)=40.635 E(NOE )=13.652 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1620.479 E(kin)=840.107 temperature=1047.735 | | Etotal =780.372 grad(E)=64.427 E(BOND)=250.557 E(ANGL)=372.894 | | E(IMPR)=79.423 E(VDW )=20.158 E(CDIH)=41.219 E(NOE )=16.120 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1570.708 E(kin)=798.781 temperature=996.196 | | Etotal =771.926 grad(E)=67.508 E(BOND)=246.407 E(ANGL)=405.071 | | E(IMPR)=59.561 E(VDW )=20.616 E(CDIH)=25.883 E(NOE )=14.389 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1578.855 E(kin)=790.635 temperature=986.036 | | Etotal =788.220 grad(E)=64.237 E(BOND)=273.621 E(ANGL)=364.567 | | E(IMPR)=82.104 E(VDW )=20.279 E(CDIH)=29.997 E(NOE )=17.651 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1621.278 E(kin)=797.770 temperature=994.935 | | Etotal =823.508 grad(E)=67.337 E(BOND)=296.353 E(ANGL)=367.803 | | E(IMPR)=73.305 E(VDW )=18.203 E(CDIH)=41.624 E(NOE )=26.219 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1632.597 E(kin)=775.386 temperature=967.019 | | Etotal =857.210 grad(E)=68.122 E(BOND)=292.399 E(ANGL)=375.736 | | E(IMPR)=102.741 E(VDW )=19.439 E(CDIH)=33.615 E(NOE )=33.279 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1609.079 E(kin)=782.250 temperature=975.579 | | Etotal =826.829 grad(E)=67.512 E(BOND)=249.719 E(ANGL)=409.846 | | E(IMPR)=96.295 E(VDW )=18.933 E(CDIH)=36.080 E(NOE )=15.957 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1601.269 E(kin)=800.791 temperature=998.702 | | Etotal =800.479 grad(E)=65.586 E(BOND)=251.924 E(ANGL)=394.176 | | E(IMPR)=77.591 E(VDW )=18.686 E(CDIH)=42.066 E(NOE )=16.034 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1617.029 E(kin)=799.478 temperature=997.065 | | Etotal =817.550 grad(E)=67.435 E(BOND)=263.275 E(ANGL)=379.137 | | E(IMPR)=87.896 E(VDW )=18.563 E(CDIH)=59.627 E(NOE )=9.053 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1642.773 E(kin)=789.973 temperature=985.211 | | Etotal =852.800 grad(E)=68.113 E(BOND)=271.067 E(ANGL)=396.564 | | E(IMPR)=84.560 E(VDW )=18.258 E(CDIH)=66.887 E(NOE )=15.464 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1614.221 E(kin)=785.726 temperature=979.914 | | Etotal =828.495 grad(E)=66.066 E(BOND)=284.125 E(ANGL)=368.089 | | E(IMPR)=92.195 E(VDW )=18.346 E(CDIH)=51.051 E(NOE )=14.688 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1639.769 E(kin)=748.618 temperature=933.636 | | Etotal =891.150 grad(E)=69.888 E(BOND)=303.959 E(ANGL)=382.914 | | E(IMPR)=116.994 E(VDW )=18.129 E(CDIH)=52.632 E(NOE )=16.522 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1612.514 E(kin)=789.888 temperature=985.104 | | Etotal =822.626 grad(E)=65.443 E(BOND)=274.931 E(ANGL)=363.531 | | E(IMPR)=76.440 E(VDW )=19.852 E(CDIH)=60.630 E(NOE )=27.241 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1625.537 E(kin)=815.546 temperature=1017.103 | | Etotal =809.991 grad(E)=66.565 E(BOND)=268.763 E(ANGL)=362.362 | | E(IMPR)=78.992 E(VDW )=20.745 E(CDIH)=56.286 E(NOE )=22.842 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1655.074 E(kin)=817.791 temperature=1019.904 | | Etotal =837.283 grad(E)=66.518 E(BOND)=285.971 E(ANGL)=372.497 | | E(IMPR)=86.128 E(VDW )=21.332 E(CDIH)=38.307 E(NOE )=33.048 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1621.585 E(kin)=810.174 temperature=1010.404 | | Etotal =811.411 grad(E)=69.416 E(BOND)=272.359 E(ANGL)=380.848 | | E(IMPR)=88.807 E(VDW )=21.250 E(CDIH)=39.201 E(NOE )=8.946 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1626.238 E(kin)=799.015 temperature=996.487 | | Etotal =827.223 grad(E)=67.787 E(BOND)=274.695 E(ANGL)=411.365 | | E(IMPR)=77.630 E(VDW )=19.178 E(CDIH)=29.355 E(NOE )=15.000 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1621.715 E(kin)=781.414 temperature=974.536 | | Etotal =840.301 grad(E)=68.528 E(BOND)=315.198 E(ANGL)=382.021 | | E(IMPR)=73.090 E(VDW )=19.853 E(CDIH)=29.694 E(NOE )=20.445 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1600.228 E(kin)=791.257 temperature=986.812 | | Etotal =808.970 grad(E)=65.526 E(BOND)=263.692 E(ANGL)=366.974 | | E(IMPR)=99.694 E(VDW )=18.600 E(CDIH)=42.007 E(NOE )=18.003 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1623.500 E(kin)=813.159 temperature=1014.127 | | Etotal =810.341 grad(E)=65.473 E(BOND)=268.666 E(ANGL)=378.577 | | E(IMPR)=95.205 E(VDW )=18.865 E(CDIH)=35.702 E(NOE )=13.326 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1628.816 E(kin)=832.286 temperature=1037.982 | | Etotal =796.530 grad(E)=66.002 E(BOND)=254.386 E(ANGL)=383.544 | | E(IMPR)=90.377 E(VDW )=18.701 E(CDIH)=28.501 E(NOE )=21.021 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1611.841 E(kin)=831.069 temperature=1036.463 | | Etotal =780.773 grad(E)=65.535 E(BOND)=284.793 E(ANGL)=362.776 | | E(IMPR)=67.400 E(VDW )=17.466 E(CDIH)=30.001 E(NOE )=18.336 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1609.500 E(kin)=762.637 temperature=951.119 | | Etotal =846.863 grad(E)=68.845 E(BOND)=270.759 E(ANGL)=411.903 | | E(IMPR)=77.380 E(VDW )=17.620 E(CDIH)=37.509 E(NOE )=31.691 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1592.308 E(kin)=808.365 temperature=1008.148 | | Etotal =783.943 grad(E)=65.533 E(BOND)=269.867 E(ANGL)=377.655 | | E(IMPR)=73.772 E(VDW )=18.078 E(CDIH)=28.983 E(NOE )=15.588 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1612.796 E(kin)=804.900 temperature=1003.827 | | Etotal =807.896 grad(E)=67.615 E(BOND)=268.898 E(ANGL)=388.269 | | E(IMPR)=81.332 E(VDW )=19.559 E(CDIH)=30.514 E(NOE )=19.324 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1635.282 E(kin)=810.689 temperature=1011.047 | | Etotal =824.593 grad(E)=68.215 E(BOND)=296.817 E(ANGL)=367.375 | | E(IMPR)=69.693 E(VDW )=23.679 E(CDIH)=36.941 E(NOE )=30.088 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1618.353 E(kin)=777.322 temperature=969.433 | | Etotal =841.031 grad(E)=69.226 E(BOND)=285.841 E(ANGL)=390.878 | | E(IMPR)=86.070 E(VDW )=25.255 E(CDIH)=31.672 E(NOE )=21.314 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1590.849 E(kin)=875.266 temperature=1091.583 | | Etotal =715.583 grad(E)=60.953 E(BOND)=252.387 E(ANGL)=316.680 | | E(IMPR)=80.501 E(VDW )=28.176 E(CDIH)=25.616 E(NOE )=12.223 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1589.314 E(kin)=821.061 temperature=1023.982 | | Etotal =768.252 grad(E)=65.737 E(BOND)=276.970 E(ANGL)=347.986 | | E(IMPR)=80.054 E(VDW )=27.301 E(CDIH)=20.015 E(NOE )=15.927 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1557.348 E(kin)=835.542 temperature=1042.042 | | Etotal =721.806 grad(E)=64.139 E(BOND)=268.861 E(ANGL)=312.376 | | E(IMPR)=68.996 E(VDW )=25.646 E(CDIH)=23.739 E(NOE )=22.187 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1581.770 E(kin)=743.603 temperature=927.380 | | Etotal =838.167 grad(E)=68.055 E(BOND)=267.377 E(ANGL)=413.804 | | E(IMPR)=87.795 E(VDW )=25.488 E(CDIH)=26.042 E(NOE )=17.661 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1590.073 E(kin)=797.212 temperature=994.238 | | Etotal =792.862 grad(E)=68.940 E(BOND)=303.510 E(ANGL)=352.354 | | E(IMPR)=65.788 E(VDW )=26.656 E(CDIH)=23.925 E(NOE )=20.629 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1602.033 E(kin)=798.299 temperature=995.595 | | Etotal =803.734 grad(E)=68.503 E(BOND)=286.689 E(ANGL)=358.884 | | E(IMPR)=80.197 E(VDW )=26.684 E(CDIH)=30.025 E(NOE )=21.255 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1613.754 E(kin)=795.115 temperature=991.624 | | Etotal =818.638 grad(E)=66.958 E(BOND)=293.722 E(ANGL)=376.512 | | E(IMPR)=75.494 E(VDW )=26.918 E(CDIH)=30.565 E(NOE )=15.428 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1639.758 E(kin)=797.483 temperature=994.576 | | Etotal =842.276 grad(E)=68.656 E(BOND)=279.385 E(ANGL)=396.971 | | E(IMPR)=81.159 E(VDW )=25.696 E(CDIH)=35.939 E(NOE )=23.125 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1675.212 E(kin)=796.643 temperature=993.529 | | Etotal =878.569 grad(E)=68.429 E(BOND)=298.527 E(ANGL)=402.190 | | E(IMPR)=99.679 E(VDW )=25.483 E(CDIH)=38.430 E(NOE )=14.260 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1652.677 E(kin)=787.592 temperature=982.241 | | Etotal =865.085 grad(E)=68.651 E(BOND)=272.220 E(ANGL)=417.950 | | E(IMPR)=100.641 E(VDW )=24.789 E(CDIH)=29.385 E(NOE )=20.100 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1614.029 E(kin)=795.922 temperature=992.630 | | Etotal =818.107 grad(E)=66.254 E(BOND)=270.344 E(ANGL)=406.679 | | E(IMPR)=73.677 E(VDW )=27.637 E(CDIH)=24.243 E(NOE )=15.526 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1623.825 E(kin)=887.562 temperature=1106.918 | | Etotal =736.263 grad(E)=61.856 E(BOND)=241.205 E(ANGL)=348.499 | | E(IMPR)=72.445 E(VDW )=27.598 E(CDIH)=23.694 E(NOE )=22.822 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1596.547 E(kin)=776.767 temperature=968.741 | | Etotal =819.781 grad(E)=67.598 E(BOND)=240.007 E(ANGL)=420.838 | | E(IMPR)=93.619 E(VDW )=27.147 E(CDIH)=20.060 E(NOE )=18.109 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1615.951 E(kin)=834.848 temperature=1041.176 | | Etotal =781.104 grad(E)=64.819 E(BOND)=284.560 E(ANGL)=350.933 | | E(IMPR)=81.618 E(VDW )=27.357 E(CDIH)=20.292 E(NOE )=16.343 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1592.283 E(kin)=787.417 temperature=982.023 | | Etotal =804.866 grad(E)=65.237 E(BOND)=266.492 E(ANGL)=406.922 | | E(IMPR)=69.075 E(VDW )=29.835 E(CDIH)=24.452 E(NOE )=8.091 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1605.198 E(kin)=804.614 temperature=1003.470 | | Etotal =800.584 grad(E)=65.011 E(BOND)=285.159 E(ANGL)=347.040 | | E(IMPR)=81.594 E(VDW )=31.372 E(CDIH)=29.613 E(NOE )=25.805 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1596.427 E(kin)=782.484 temperature=975.870 | | Etotal =813.943 grad(E)=67.509 E(BOND)=272.468 E(ANGL)=407.480 | | E(IMPR)=57.847 E(VDW )=32.565 E(CDIH)=31.097 E(NOE )=12.486 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1610.084 E(kin)=838.046 temperature=1045.165 | | Etotal =772.038 grad(E)=64.868 E(BOND)=241.183 E(ANGL)=370.969 | | E(IMPR)=81.619 E(VDW )=33.323 E(CDIH)=33.437 E(NOE )=11.507 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1621.288 E(kin)=810.906 temperature=1011.317 | | Etotal =810.382 grad(E)=69.308 E(BOND)=274.770 E(ANGL)=375.111 | | E(IMPR)=86.156 E(VDW )=31.774 E(CDIH)=33.951 E(NOE )=8.619 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1614.320 E(kin)=767.885 temperature=957.663 | | Etotal =846.436 grad(E)=68.101 E(BOND)=310.255 E(ANGL)=378.086 | | E(IMPR)=75.968 E(VDW )=27.042 E(CDIH)=36.853 E(NOE )=18.230 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1617.266 E(kin)=759.190 temperature=946.820 | | Etotal =858.076 grad(E)=69.647 E(BOND)=293.062 E(ANGL)=377.323 | | E(IMPR)=94.284 E(VDW )=25.473 E(CDIH)=45.534 E(NOE )=22.400 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1626.436 E(kin)=790.275 temperature=985.587 | | Etotal =836.161 grad(E)=65.143 E(BOND)=302.573 E(ANGL)=377.930 | | E(IMPR)=73.076 E(VDW )=23.986 E(CDIH)=43.178 E(NOE )=15.419 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1631.609 E(kin)=802.375 temperature=1000.678 | | Etotal =829.234 grad(E)=68.715 E(BOND)=286.142 E(ANGL)=361.001 | | E(IMPR)=108.910 E(VDW )=22.391 E(CDIH)=40.958 E(NOE )=9.832 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1612.307 E(kin)=820.873 temperature=1023.748 | | Etotal =791.433 grad(E)=65.574 E(BOND)=254.275 E(ANGL)=365.516 | | E(IMPR)=102.591 E(VDW )=21.343 E(CDIH)=40.041 E(NOE )=7.666 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1620.001 E(kin)=810.347 temperature=1010.620 | | Etotal =809.654 grad(E)=68.516 E(BOND)=294.068 E(ANGL)=344.719 | | E(IMPR)=95.737 E(VDW )=20.175 E(CDIH)=40.951 E(NOE )=14.003 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1584.352 E(kin)=808.582 temperature=1008.418 | | Etotal =775.770 grad(E)=65.264 E(BOND)=248.840 E(ANGL)=382.702 | | E(IMPR)=71.203 E(VDW )=20.103 E(CDIH)=38.807 E(NOE )=14.115 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1614.209 E(kin)=802.992 temperature=1001.447 | | Etotal =811.217 grad(E)=65.433 E(BOND)=303.058 E(ANGL)=347.749 | | E(IMPR)=89.709 E(VDW )=21.072 E(CDIH)=37.415 E(NOE )=12.214 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1614.754 E(kin)=757.145 temperature=944.270 | | Etotal =857.608 grad(E)=70.431 E(BOND)=328.157 E(ANGL)=389.883 | | E(IMPR)=64.988 E(VDW )=23.022 E(CDIH)=36.840 E(NOE )=14.719 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1617.424 E(kin)=800.394 temperature=998.207 | | Etotal =817.030 grad(E)=68.923 E(BOND)=297.695 E(ANGL)=343.929 | | E(IMPR)=91.940 E(VDW )=23.595 E(CDIH)=32.704 E(NOE )=27.166 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1620.789 E(kin)=746.295 temperature=930.738 | | Etotal =874.494 grad(E)=69.574 E(BOND)=319.191 E(ANGL)=367.265 | | E(IMPR)=117.833 E(VDW )=22.086 E(CDIH)=30.161 E(NOE )=17.958 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1603.571 E(kin)=809.626 temperature=1009.720 | | Etotal =793.945 grad(E)=65.367 E(BOND)=262.423 E(ANGL)=380.032 | | E(IMPR)=76.742 E(VDW )=21.415 E(CDIH)=36.643 E(NOE )=16.689 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1614.438 E(kin)=790.363 temperature=985.697 | | Etotal =824.075 grad(E)=68.483 E(BOND)=283.252 E(ANGL)=390.531 | | E(IMPR)=65.817 E(VDW )=20.735 E(CDIH)=47.593 E(NOE )=16.148 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1653.344 E(kin)=820.734 temperature=1023.574 | | Etotal =832.610 grad(E)=69.243 E(BOND)=276.862 E(ANGL)=375.771 | | E(IMPR)=90.749 E(VDW )=21.045 E(CDIH)=44.385 E(NOE )=23.797 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1645.990 E(kin)=767.294 temperature=956.926 | | Etotal =878.696 grad(E)=68.122 E(BOND)=327.594 E(ANGL)=382.499 | | E(IMPR)=82.211 E(VDW )=19.825 E(CDIH)=45.784 E(NOE )=20.782 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1637.660 E(kin)=828.228 temperature=1032.920 | | Etotal =809.432 grad(E)=68.178 E(BOND)=297.683 E(ANGL)=363.842 | | E(IMPR)=70.871 E(VDW )=18.723 E(CDIH)=40.604 E(NOE )=17.709 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1641.973 E(kin)=807.726 temperature=1007.351 | | Etotal =834.246 grad(E)=67.276 E(BOND)=297.613 E(ANGL)=382.303 | | E(IMPR)=80.942 E(VDW )=16.823 E(CDIH)=32.648 E(NOE )=23.916 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1591.910 E(kin)=784.479 temperature=978.359 | | Etotal =807.431 grad(E)=66.243 E(BOND)=274.701 E(ANGL)=383.578 | | E(IMPR)=98.349 E(VDW )=15.308 E(CDIH)=22.863 E(NOE )=12.632 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1588.043 E(kin)=807.147 temperature=1006.630 | | Etotal =780.895 grad(E)=65.357 E(BOND)=256.457 E(ANGL)=381.357 | | E(IMPR)=65.240 E(VDW )=15.983 E(CDIH)=40.248 E(NOE )=21.610 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1620.250 E(kin)=770.382 temperature=960.778 | | Etotal =849.869 grad(E)=68.291 E(BOND)=293.251 E(ANGL)=381.789 | | E(IMPR)=96.499 E(VDW )=17.760 E(CDIH)=40.056 E(NOE )=20.513 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1623.579 E(kin)=799.258 temperature=996.790 | | Etotal =824.321 grad(E)=68.966 E(BOND)=312.153 E(ANGL)=365.387 | | E(IMPR)=75.011 E(VDW )=17.916 E(CDIH)=40.831 E(NOE )=13.024 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1625.941 E(kin)=770.116 temperature=960.445 | | Etotal =855.825 grad(E)=66.953 E(BOND)=268.315 E(ANGL)=428.123 | | E(IMPR)=76.981 E(VDW )=18.283 E(CDIH)=41.005 E(NOE )=23.118 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1628.177 E(kin)=774.368 temperature=965.748 | | Etotal =853.810 grad(E)=70.740 E(BOND)=322.423 E(ANGL)=356.355 | | E(IMPR)=97.507 E(VDW )=18.546 E(CDIH)=34.706 E(NOE )=24.272 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1611.305 E(kin)=796.695 temperature=993.594 | | Etotal =814.610 grad(E)=66.174 E(BOND)=305.627 E(ANGL)=363.763 | | E(IMPR)=76.841 E(VDW )=18.700 E(CDIH)=35.696 E(NOE )=13.983 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1592.560 E(kin)=803.228 temperature=1001.741 | | Etotal =789.333 grad(E)=67.871 E(BOND)=270.918 E(ANGL)=382.461 | | E(IMPR)=64.396 E(VDW )=18.302 E(CDIH)=41.494 E(NOE )=11.763 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1584.060 E(kin)=773.495 temperature=964.661 | | Etotal =810.565 grad(E)=65.796 E(BOND)=296.556 E(ANGL)=354.442 | | E(IMPR)=86.837 E(VDW )=19.508 E(CDIH)=34.974 E(NOE )=18.247 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1600.742 E(kin)=791.855 temperature=987.558 | | Etotal =808.887 grad(E)=67.645 E(BOND)=281.709 E(ANGL)=382.857 | | E(IMPR)=62.700 E(VDW )=21.997 E(CDIH)=37.110 E(NOE )=22.513 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1603.965 E(kin)=838.835 temperature=1046.149 | | Etotal =765.130 grad(E)=63.885 E(BOND)=270.242 E(ANGL)=349.880 | | E(IMPR)=73.122 E(VDW )=22.401 E(CDIH)=32.708 E(NOE )=16.777 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1607.425 E(kin)=846.675 temperature=1055.926 | | Etotal =760.750 grad(E)=64.433 E(BOND)=250.691 E(ANGL)=374.931 | | E(IMPR)=62.227 E(VDW )=22.119 E(CDIH)=31.783 E(NOE )=19.000 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1615.340 E(kin)=777.864 temperature=970.108 | | Etotal =837.476 grad(E)=69.525 E(BOND)=264.007 E(ANGL)=423.858 | | E(IMPR)=80.138 E(VDW )=22.029 E(CDIH)=32.725 E(NOE )=14.720 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1608.733 E(kin)=812.712 temperature=1013.570 | | Etotal =796.021 grad(E)=68.679 E(BOND)=269.767 E(ANGL)=379.584 | | E(IMPR)=71.417 E(VDW )=19.533 E(CDIH)=31.587 E(NOE )=24.132 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1589.888 E(kin)=803.727 temperature=1002.364 | | Etotal =786.162 grad(E)=69.816 E(BOND)=284.049 E(ANGL)=367.148 | | E(IMPR)=65.146 E(VDW )=19.135 E(CDIH)=30.107 E(NOE )=20.576 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1589.600 E(kin)=828.435 temperature=1033.178 | | Etotal =761.166 grad(E)=65.823 E(BOND)=241.457 E(ANGL)=356.438 | | E(IMPR)=100.329 E(VDW )=17.786 E(CDIH)=29.473 E(NOE )=15.682 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1590.525 E(kin)=795.043 temperature=991.533 | | Etotal =795.482 grad(E)=71.585 E(BOND)=312.209 E(ANGL)=346.211 | | E(IMPR)=69.741 E(VDW )=18.277 E(CDIH)=25.298 E(NOE )=23.746 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1580.311 E(kin)=828.183 temperature=1032.863 | | Etotal =752.129 grad(E)=66.269 E(BOND)=266.583 E(ANGL)=340.459 | | E(IMPR)=87.983 E(VDW )=19.812 E(CDIH)=23.557 E(NOE )=13.735 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1605.317 E(kin)=760.531 temperature=948.492 | | Etotal =844.786 grad(E)=70.915 E(BOND)=313.741 E(ANGL)=396.089 | | E(IMPR)=73.422 E(VDW )=21.774 E(CDIH)=22.471 E(NOE )=17.288 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1605.252 E(kin)=811.062 temperature=1011.512 | | Etotal =794.190 grad(E)=67.032 E(BOND)=269.888 E(ANGL)=367.630 | | E(IMPR)=94.009 E(VDW )=21.407 E(CDIH)=22.091 E(NOE )=19.165 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1556.050 E(kin)=794.910 temperature=991.368 | | Etotal =761.139 grad(E)=66.829 E(BOND)=227.384 E(ANGL)=402.812 | | E(IMPR)=73.922 E(VDW )=21.032 E(CDIH)=18.553 E(NOE )=17.436 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1568.767 E(kin)=791.596 temperature=987.235 | | Etotal =777.171 grad(E)=66.870 E(BOND)=259.145 E(ANGL)=383.375 | | E(IMPR)=63.594 E(VDW )=21.808 E(CDIH)=32.394 E(NOE )=16.854 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1605.118 E(kin)=774.084 temperature=965.395 | | Etotal =831.034 grad(E)=66.405 E(BOND)=300.610 E(ANGL)=362.162 | | E(IMPR)=90.492 E(VDW )=19.831 E(CDIH)=41.829 E(NOE )=16.111 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1598.374 E(kin)=830.901 temperature=1036.254 | | Etotal =767.473 grad(E)=68.159 E(BOND)=284.908 E(ANGL)=342.263 | | E(IMPR)=70.611 E(VDW )=19.678 E(CDIH)=34.675 E(NOE )=15.338 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1587.365 E(kin)=786.433 temperature=980.796 | | Etotal =800.932 grad(E)=66.798 E(BOND)=266.356 E(ANGL)=383.562 | | E(IMPR)=77.717 E(VDW )=20.491 E(CDIH)=34.357 E(NOE )=18.449 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1652.242 E(kin)=777.214 temperature=969.298 | | Etotal =875.028 grad(E)=70.524 E(BOND)=300.406 E(ANGL)=430.486 | | E(IMPR)=75.542 E(VDW )=21.335 E(CDIH)=34.581 E(NOE )=12.678 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1650.702 E(kin)=838.645 temperature=1045.912 | | Etotal =812.056 grad(E)=69.737 E(BOND)=286.266 E(ANGL)=369.969 | | E(IMPR)=76.315 E(VDW )=19.211 E(CDIH)=41.839 E(NOE )=18.456 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1624.003 E(kin)=821.746 temperature=1024.836 | | Etotal =802.257 grad(E)=66.708 E(BOND)=302.197 E(ANGL)=340.396 | | E(IMPR)=83.247 E(VDW )=17.511 E(CDIH)=48.848 E(NOE )=10.057 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1590.553 E(kin)=788.462 temperature=983.326 | | Etotal =802.092 grad(E)=68.752 E(BOND)=293.227 E(ANGL)=367.863 | | E(IMPR)=63.988 E(VDW )=16.049 E(CDIH)=45.637 E(NOE )=15.329 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1605.398 E(kin)=817.599 temperature=1019.664 | | Etotal =787.799 grad(E)=68.602 E(BOND)=282.388 E(ANGL)=348.654 | | E(IMPR)=86.997 E(VDW )=16.619 E(CDIH)=34.310 E(NOE )=18.831 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1584.889 E(kin)=770.666 temperature=961.132 | | Etotal =814.223 grad(E)=70.153 E(BOND)=285.844 E(ANGL)=396.788 | | E(IMPR)=72.383 E(VDW )=15.032 E(CDIH)=26.838 E(NOE )=17.337 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1595.108 E(kin)=781.028 temperature=974.055 | | Etotal =814.080 grad(E)=67.267 E(BOND)=295.736 E(ANGL)=382.512 | | E(IMPR)=76.142 E(VDW )=15.647 E(CDIH)=29.948 E(NOE )=14.094 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1590.265 E(kin)=770.451 temperature=960.864 | | Etotal =819.814 grad(E)=66.874 E(BOND)=296.678 E(ANGL)=366.203 | | E(IMPR)=95.977 E(VDW )=18.112 E(CDIH)=29.359 E(NOE )=13.485 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1600.631 E(kin)=805.884 temperature=1005.054 | | Etotal =794.747 grad(E)=64.144 E(BOND)=264.534 E(ANGL)=388.849 | | E(IMPR)=72.130 E(VDW )=17.396 E(CDIH)=27.624 E(NOE )=24.214 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1591.269 E(kin)=796.538 temperature=993.398 | | Etotal =794.731 grad(E)=67.354 E(BOND)=296.332 E(ANGL)=350.362 | | E(IMPR)=79.333 E(VDW )=18.002 E(CDIH)=30.531 E(NOE )=20.171 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1589.126 E(kin)=787.657 temperature=982.323 | | Etotal =801.469 grad(E)=66.754 E(BOND)=273.919 E(ANGL)=394.404 | | E(IMPR)=70.211 E(VDW )=19.318 E(CDIH)=22.176 E(NOE )=21.440 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1582.154 E(kin)=762.634 temperature=951.115 | | Etotal =819.519 grad(E)=70.234 E(BOND)=272.568 E(ANGL)=410.246 | | E(IMPR)=75.721 E(VDW )=19.041 E(CDIH)=24.990 E(NOE )=16.953 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1614.579 E(kin)=848.535 temperature=1058.246 | | Etotal =766.044 grad(E)=64.562 E(BOND)=250.667 E(ANGL)=364.932 | | E(IMPR)=74.917 E(VDW )=20.774 E(CDIH)=27.047 E(NOE )=27.708 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1635.993 E(kin)=830.571 temperature=1035.842 | | Etotal =805.422 grad(E)=66.560 E(BOND)=261.439 E(ANGL)=417.101 | | E(IMPR)=64.840 E(VDW )=22.663 E(CDIH)=20.761 E(NOE )=18.618 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1637.758 E(kin)=847.792 temperature=1057.319 | | Etotal =789.967 grad(E)=63.326 E(BOND)=254.542 E(ANGL)=367.727 | | E(IMPR)=90.531 E(VDW )=23.922 E(CDIH)=31.204 E(NOE )=22.041 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1655.194 E(kin)=828.833 temperature=1033.675 | | Etotal =826.361 grad(E)=68.526 E(BOND)=290.914 E(ANGL)=386.345 | | E(IMPR)=77.372 E(VDW )=23.606 E(CDIH)=24.292 E(NOE )=23.832 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1633.087 E(kin)=771.558 temperature=962.244 | | Etotal =861.529 grad(E)=70.913 E(BOND)=310.132 E(ANGL)=408.435 | | E(IMPR)=65.473 E(VDW )=22.038 E(CDIH)=32.325 E(NOE )=23.126 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1591.889 E(kin)=807.682 temperature=1007.297 | | Etotal =784.207 grad(E)=64.212 E(BOND)=283.108 E(ANGL)=366.901 | | E(IMPR)=66.772 E(VDW )=20.340 E(CDIH)=31.365 E(NOE )=15.721 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1600.072 E(kin)=805.781 temperature=1004.926 | | Etotal =794.291 grad(E)=66.615 E(BOND)=295.647 E(ANGL)=349.188 | | E(IMPR)=75.676 E(VDW )=17.825 E(CDIH)=35.484 E(NOE )=20.471 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1630.110 E(kin)=841.652 temperature=1049.662 | | Etotal =788.457 grad(E)=62.843 E(BOND)=265.005 E(ANGL)=367.003 | | E(IMPR)=73.748 E(VDW )=17.015 E(CDIH)=41.694 E(NOE )=23.992 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1633.874 E(kin)=783.847 temperature=977.571 | | Etotal =850.027 grad(E)=69.028 E(BOND)=281.950 E(ANGL)=403.081 | | E(IMPR)=88.403 E(VDW )=15.450 E(CDIH)=43.034 E(NOE )=18.109 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1639.782 E(kin)=836.917 temperature=1043.756 | | Etotal =802.866 grad(E)=66.938 E(BOND)=249.433 E(ANGL)=384.970 | | E(IMPR)=82.575 E(VDW )=13.896 E(CDIH)=46.565 E(NOE )=25.428 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1607.772 E(kin)=859.440 temperature=1071.846 | | Etotal =748.332 grad(E)=67.061 E(BOND)=275.143 E(ANGL)=336.045 | | E(IMPR)=72.287 E(VDW )=13.589 E(CDIH)=30.170 E(NOE )=21.098 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1599.644 E(kin)=848.282 temperature=1057.931 | | Etotal =751.361 grad(E)=65.480 E(BOND)=270.189 E(ANGL)=345.751 | | E(IMPR)=70.796 E(VDW )=13.535 E(CDIH)=31.203 E(NOE )=19.887 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1612.609 E(kin)=808.445 temperature=1008.248 | | Etotal =804.164 grad(E)=68.642 E(BOND)=281.943 E(ANGL)=371.490 | | E(IMPR)=86.415 E(VDW )=12.851 E(CDIH)=32.978 E(NOE )=18.486 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1599.540 E(kin)=810.556 temperature=1010.881 | | Etotal =788.984 grad(E)=65.893 E(BOND)=250.056 E(ANGL)=370.932 | | E(IMPR)=96.305 E(VDW )=13.513 E(CDIH)=38.021 E(NOE )=20.157 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1633.490 E(kin)=803.416 temperature=1001.976 | | Etotal =830.075 grad(E)=70.032 E(BOND)=283.482 E(ANGL)=387.441 | | E(IMPR)=91.117 E(VDW )=15.321 E(CDIH)=37.804 E(NOE )=14.909 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1599.425 E(kin)=829.085 temperature=1033.989 | | Etotal =770.340 grad(E)=65.532 E(BOND)=273.782 E(ANGL)=352.448 | | E(IMPR)=77.212 E(VDW )=14.356 E(CDIH)=35.756 E(NOE )=16.786 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1598.220 E(kin)=797.547 temperature=994.656 | | Etotal =800.673 grad(E)=70.486 E(BOND)=266.455 E(ANGL)=392.366 | | E(IMPR)=82.712 E(VDW )=15.555 E(CDIH)=32.847 E(NOE )=10.738 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1618.807 E(kin)=845.126 temperature=1053.995 | | Etotal =773.680 grad(E)=64.530 E(BOND)=262.365 E(ANGL)=358.425 | | E(IMPR)=69.090 E(VDW )=16.725 E(CDIH)=43.923 E(NOE )=23.152 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1637.630 E(kin)=860.783 temperature=1073.521 | | Etotal =776.847 grad(E)=66.119 E(BOND)=278.141 E(ANGL)=356.547 | | E(IMPR)=81.052 E(VDW )=17.104 E(CDIH)=31.417 E(NOE )=12.586 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1594.299 E(kin)=783.870 temperature=977.599 | | Etotal =810.429 grad(E)=67.592 E(BOND)=277.450 E(ANGL)=401.155 | | E(IMPR)=67.279 E(VDW )=18.146 E(CDIH)=34.030 E(NOE )=12.369 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1612.797 E(kin)=787.938 temperature=982.672 | | Etotal =824.859 grad(E)=68.555 E(BOND)=284.995 E(ANGL)=390.088 | | E(IMPR)=71.698 E(VDW )=18.570 E(CDIH)=35.275 E(NOE )=24.232 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1594.712 E(kin)=812.715 temperature=1013.574 | | Etotal =781.997 grad(E)=64.085 E(BOND)=270.685 E(ANGL)=349.629 | | E(IMPR)=79.778 E(VDW )=19.984 E(CDIH)=41.991 E(NOE )=19.930 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1618.349 E(kin)=759.752 temperature=947.520 | | Etotal =858.598 grad(E)=68.407 E(BOND)=314.764 E(ANGL)=369.558 | | E(IMPR)=91.659 E(VDW )=20.201 E(CDIH)=34.347 E(NOE )=28.069 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1640.227 E(kin)=809.375 temperature=1009.408 | | Etotal =830.852 grad(E)=66.917 E(BOND)=269.054 E(ANGL)=379.780 | | E(IMPR)=96.168 E(VDW )=22.657 E(CDIH)=31.648 E(NOE )=31.545 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1637.457 E(kin)=821.371 temperature=1024.369 | | Etotal =816.086 grad(E)=69.261 E(BOND)=246.883 E(ANGL)=407.559 | | E(IMPR)=85.936 E(VDW )=21.890 E(CDIH)=38.376 E(NOE )=15.442 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1644.267 E(kin)=771.116 temperature=961.694 | | Etotal =873.151 grad(E)=68.709 E(BOND)=297.832 E(ANGL)=397.135 | | E(IMPR)=94.644 E(VDW )=21.389 E(CDIH)=39.810 E(NOE )=22.341 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1618.286 E(kin)=837.138 temperature=1044.033 | | Etotal =781.148 grad(E)=66.834 E(BOND)=279.352 E(ANGL)=353.983 | | E(IMPR)=76.919 E(VDW )=20.716 E(CDIH)=35.748 E(NOE )=14.430 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1633.747 E(kin)=814.965 temperature=1016.380 | | Etotal =818.782 grad(E)=68.172 E(BOND)=269.094 E(ANGL)=406.267 | | E(IMPR)=72.557 E(VDW )=19.338 E(CDIH)=37.242 E(NOE )=14.283 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1600.958 E(kin)=789.365 temperature=984.452 | | Etotal =811.593 grad(E)=70.068 E(BOND)=281.311 E(ANGL)=387.702 | | E(IMPR)=75.443 E(VDW )=20.169 E(CDIH)=31.946 E(NOE )=15.021 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1598.214 E(kin)=782.367 temperature=975.725 | | Etotal =815.847 grad(E)=69.830 E(BOND)=313.760 E(ANGL)=362.741 | | E(IMPR)=69.172 E(VDW )=20.023 E(CDIH)=30.091 E(NOE )=20.060 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1610.405 E(kin)=777.837 temperature=970.075 | | Etotal =832.568 grad(E)=69.225 E(BOND)=310.823 E(ANGL)=364.014 | | E(IMPR)=74.890 E(VDW )=21.899 E(CDIH)=36.232 E(NOE )=24.710 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1646.573 E(kin)=776.936 temperature=968.952 | | Etotal =869.637 grad(E)=69.687 E(BOND)=308.868 E(ANGL)=385.369 | | E(IMPR)=93.616 E(VDW )=24.226 E(CDIH)=33.253 E(NOE )=24.305 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1644.519 E(kin)=796.300 temperature=993.102 | | Etotal =848.219 grad(E)=68.298 E(BOND)=281.108 E(ANGL)=402.352 | | E(IMPR)=72.558 E(VDW )=25.074 E(CDIH)=43.185 E(NOE )=23.942 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1614.466 E(kin)=767.416 temperature=957.078 | | Etotal =847.050 grad(E)=70.473 E(BOND)=265.793 E(ANGL)=401.208 | | E(IMPR)=93.555 E(VDW )=25.712 E(CDIH)=39.057 E(NOE )=21.726 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1633.070 E(kin)=808.508 temperature=1008.327 | | Etotal =824.561 grad(E)=68.374 E(BOND)=293.660 E(ANGL)=374.701 | | E(IMPR)=75.413 E(VDW )=24.774 E(CDIH)=37.138 E(NOE )=18.875 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1618.187 E(kin)=729.343 temperature=909.596 | | Etotal =888.844 grad(E)=70.398 E(BOND)=330.607 E(ANGL)=378.617 | | E(IMPR)=99.494 E(VDW )=22.611 E(CDIH)=43.027 E(NOE )=14.489 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1624.996 E(kin)=766.460 temperature=955.887 | | Etotal =858.536 grad(E)=70.118 E(BOND)=305.574 E(ANGL)=392.020 | | E(IMPR)=75.617 E(VDW )=21.802 E(CDIH)=48.531 E(NOE )=14.993 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1630.305 E(kin)=786.754 temperature=981.196 | | Etotal =843.550 grad(E)=70.355 E(BOND)=268.720 E(ANGL)=394.020 | | E(IMPR)=102.248 E(VDW )=19.632 E(CDIH)=43.379 E(NOE )=15.552 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1610.939 E(kin)=808.951 temperature=1008.879 | | Etotal =801.987 grad(E)=68.545 E(BOND)=284.967 E(ANGL)=362.257 | | E(IMPR)=77.390 E(VDW )=18.966 E(CDIH)=44.941 E(NOE )=13.467 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1618.507 E(kin)=746.219 temperature=930.644 | | Etotal =872.287 grad(E)=73.411 E(BOND)=334.821 E(ANGL)=396.216 | | E(IMPR)=67.912 E(VDW )=19.278 E(CDIH)=36.679 E(NOE )=17.382 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1611.134 E(kin)=794.392 temperature=990.722 | | Etotal =816.742 grad(E)=68.853 E(BOND)=321.010 E(ANGL)=337.683 | | E(IMPR)=84.077 E(VDW )=19.068 E(CDIH)=34.145 E(NOE )=20.759 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1625.567 E(kin)=865.802 temperature=1079.780 | | Etotal =759.766 grad(E)=64.844 E(BOND)=250.420 E(ANGL)=374.122 | | E(IMPR)=72.356 E(VDW )=19.286 E(CDIH)=27.591 E(NOE )=15.990 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1599.136 E(kin)=794.721 temperature=991.132 | | Etotal =804.415 grad(E)=67.406 E(BOND)=302.173 E(ANGL)=352.156 | | E(IMPR)=86.668 E(VDW )=19.057 E(CDIH)=26.126 E(NOE )=18.235 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1588.651 E(kin)=807.954 temperature=1007.635 | | Etotal =780.697 grad(E)=67.359 E(BOND)=257.115 E(ANGL)=390.941 | | E(IMPR)=82.120 E(VDW )=20.463 E(CDIH)=20.988 E(NOE )=9.070 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2874.388 E(kin)=797.240 temperature=994.273 | | Etotal =2077.148 grad(E)=150.746 E(BOND)=287.707 E(ANGL)=905.446 | | E(IMPR)=830.103 E(VDW )=21.897 E(CDIH)=19.363 E(NOE )=12.632 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1821.096 E(kin)=854.250 temperature=1065.373 | | Etotal =966.846 grad(E)=104.798 E(BOND)=288.246 E(ANGL)=433.817 | | E(IMPR)=170.391 E(VDW )=23.334 E(CDIH)=32.389 E(NOE )=18.670 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1740.013 E(kin)=809.568 temperature=1009.648 | | Etotal =930.445 grad(E)=98.801 E(BOND)=263.359 E(ANGL)=431.608 | | E(IMPR)=159.999 E(VDW )=21.994 E(CDIH)=40.410 E(NOE )=13.076 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1734.612 E(kin)=818.006 temperature=1020.171 | | Etotal =916.606 grad(E)=98.650 E(BOND)=289.503 E(ANGL)=390.864 | | E(IMPR)=149.995 E(VDW )=20.603 E(CDIH)=39.415 E(NOE )=26.226 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1717.712 E(kin)=824.053 temperature=1027.713 | | Etotal =893.660 grad(E)=98.401 E(BOND)=271.140 E(ANGL)=436.610 | | E(IMPR)=110.925 E(VDW )=19.453 E(CDIH)=41.194 E(NOE )=14.338 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1708.604 E(kin)=806.656 temperature=1006.016 | | Etotal =901.948 grad(E)=98.184 E(BOND)=227.204 E(ANGL)=447.157 | | E(IMPR)=147.045 E(VDW )=19.170 E(CDIH)=39.680 E(NOE )=21.692 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1715.494 E(kin)=820.889 temperature=1023.767 | | Etotal =894.605 grad(E)=99.510 E(BOND)=241.783 E(ANGL)=459.656 | | E(IMPR)=125.046 E(VDW )=20.459 E(CDIH)=34.303 E(NOE )=13.358 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1741.513 E(kin)=813.398 temperature=1014.424 | | Etotal =928.115 grad(E)=104.077 E(BOND)=310.958 E(ANGL)=404.896 | | E(IMPR)=133.321 E(VDW )=20.559 E(CDIH)=38.011 E(NOE )=20.371 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1754.960 E(kin)=845.827 temperature=1054.869 | | Etotal =909.133 grad(E)=101.254 E(BOND)=319.300 E(ANGL)=358.014 | | E(IMPR)=149.791 E(VDW )=18.955 E(CDIH)=47.254 E(NOE )=15.818 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1723.667 E(kin)=797.493 temperature=994.590 | | Etotal =926.174 grad(E)=101.938 E(BOND)=292.025 E(ANGL)=404.131 | | E(IMPR)=145.545 E(VDW )=19.511 E(CDIH)=47.740 E(NOE )=17.222 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1729.198 E(kin)=795.539 temperature=992.152 | | Etotal =933.659 grad(E)=97.046 E(BOND)=276.652 E(ANGL)=458.179 | | E(IMPR)=116.601 E(VDW )=20.409 E(CDIH)=44.554 E(NOE )=17.263 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1719.878 E(kin)=779.480 temperature=972.124 | | Etotal =940.398 grad(E)=101.120 E(BOND)=311.124 E(ANGL)=429.477 | | E(IMPR)=124.689 E(VDW )=19.465 E(CDIH)=39.304 E(NOE )=16.339 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1718.186 E(kin)=778.545 temperature=970.958 | | Etotal =939.641 grad(E)=100.231 E(BOND)=318.994 E(ANGL)=397.345 | | E(IMPR)=132.228 E(VDW )=19.029 E(CDIH)=49.716 E(NOE )=22.330 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1733.537 E(kin)=782.444 temperature=975.821 | | Etotal =951.092 grad(E)=102.181 E(BOND)=310.957 E(ANGL)=430.710 | | E(IMPR)=122.936 E(VDW )=19.065 E(CDIH)=47.823 E(NOE )=19.602 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1704.972 E(kin)=856.927 temperature=1068.712 | | Etotal =848.045 grad(E)=93.695 E(BOND)=287.902 E(ANGL)=392.961 | | E(IMPR)=94.403 E(VDW )=18.884 E(CDIH)=42.953 E(NOE )=10.942 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1730.474 E(kin)=805.321 temperature=1004.352 | | Etotal =925.153 grad(E)=100.681 E(BOND)=271.313 E(ANGL)=450.240 | | E(IMPR)=115.760 E(VDW )=18.314 E(CDIH)=43.690 E(NOE )=25.835 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1714.757 E(kin)=810.341 temperature=1010.613 | | Etotal =904.416 grad(E)=99.061 E(BOND)=297.510 E(ANGL)=415.387 | | E(IMPR)=109.462 E(VDW )=17.600 E(CDIH)=43.242 E(NOE )=21.214 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1709.360 E(kin)=783.917 temperature=977.658 | | Etotal =925.443 grad(E)=101.254 E(BOND)=303.636 E(ANGL)=417.807 | | E(IMPR)=127.448 E(VDW )=18.386 E(CDIH)=39.600 E(NOE )=18.566 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1733.464 E(kin)=802.993 temperature=1001.448 | | Etotal =930.471 grad(E)=98.845 E(BOND)=308.522 E(ANGL)=430.534 | | E(IMPR)=115.522 E(VDW )=18.226 E(CDIH)=38.262 E(NOE )=19.405 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1710.508 E(kin)=809.860 temperature=1010.013 | | Etotal =900.648 grad(E)=97.665 E(BOND)=306.553 E(ANGL)=418.174 | | E(IMPR)=107.452 E(VDW )=17.861 E(CDIH)=34.077 E(NOE )=16.532 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1707.661 E(kin)=862.738 temperature=1075.960 | | Etotal =844.922 grad(E)=95.821 E(BOND)=284.229 E(ANGL)=396.318 | | E(IMPR)=96.072 E(VDW )=18.977 E(CDIH)=33.979 E(NOE )=15.348 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1707.276 E(kin)=838.359 temperature=1045.555 | | Etotal =868.916 grad(E)=94.664 E(BOND)=290.647 E(ANGL)=396.484 | | E(IMPR)=113.108 E(VDW )=20.938 E(CDIH)=32.588 E(NOE )=15.152 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1703.971 E(kin)=756.255 temperature=943.159 | | Etotal =947.716 grad(E)=100.617 E(BOND)=326.935 E(ANGL)=424.245 | | E(IMPR)=123.368 E(VDW )=21.267 E(CDIH)=30.419 E(NOE )=21.483 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1731.628 E(kin)=819.917 temperature=1022.555 | | Etotal =911.711 grad(E)=99.528 E(BOND)=307.207 E(ANGL)=415.233 | | E(IMPR)=110.004 E(VDW )=22.582 E(CDIH)=37.933 E(NOE )=18.753 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1736.832 E(kin)=786.979 temperature=981.477 | | Etotal =949.853 grad(E)=98.365 E(BOND)=293.579 E(ANGL)=452.343 | | E(IMPR)=117.772 E(VDW )=22.893 E(CDIH)=38.151 E(NOE )=25.114 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1731.813 E(kin)=829.587 temperature=1034.616 | | Etotal =902.225 grad(E)=98.826 E(BOND)=281.157 E(ANGL)=449.784 | | E(IMPR)=91.257 E(VDW )=21.443 E(CDIH)=32.786 E(NOE )=25.798 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1712.168 E(kin)=778.075 temperature=970.372 | | Etotal =934.093 grad(E)=99.858 E(BOND)=353.876 E(ANGL)=377.183 | | E(IMPR)=133.427 E(VDW )=20.219 E(CDIH)=27.355 E(NOE )=22.033 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1695.476 E(kin)=840.433 temperature=1048.141 | | Etotal =855.043 grad(E)=94.874 E(BOND)=293.455 E(ANGL)=368.853 | | E(IMPR)=119.837 E(VDW )=21.523 E(CDIH)=34.243 E(NOE )=17.133 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1709.869 E(kin)=822.768 temperature=1026.110 | | Etotal =887.101 grad(E)=95.982 E(BOND)=282.415 E(ANGL)=407.442 | | E(IMPR)=123.456 E(VDW )=20.786 E(CDIH)=32.422 E(NOE )=20.580 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1726.866 E(kin)=742.431 temperature=925.919 | | Etotal =984.435 grad(E)=101.344 E(BOND)=297.964 E(ANGL)=480.953 | | E(IMPR)=119.884 E(VDW )=19.612 E(CDIH)=37.378 E(NOE )=28.644 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1735.948 E(kin)=783.546 temperature=977.195 | | Etotal =952.402 grad(E)=102.657 E(BOND)=308.569 E(ANGL)=449.925 | | E(IMPR)=112.774 E(VDW )=17.754 E(CDIH)=33.828 E(NOE )=29.551 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1685.127 E(kin)=817.255 temperature=1019.235 | | Etotal =867.872 grad(E)=97.347 E(BOND)=296.612 E(ANGL)=403.670 | | E(IMPR)=99.463 E(VDW )=17.972 E(CDIH)=32.195 E(NOE )=17.960 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1696.258 E(kin)=804.331 temperature=1003.117 | | Etotal =891.928 grad(E)=100.234 E(BOND)=330.217 E(ANGL)=383.199 | | E(IMPR)=107.768 E(VDW )=17.832 E(CDIH)=36.655 E(NOE )=16.256 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1736.284 E(kin)=747.810 temperature=932.627 | | Etotal =988.474 grad(E)=101.228 E(BOND)=349.594 E(ANGL)=442.318 | | E(IMPR)=111.426 E(VDW )=17.422 E(CDIH)=42.281 E(NOE )=25.433 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1723.120 E(kin)=808.312 temperature=1008.083 | | Etotal =914.808 grad(E)=97.571 E(BOND)=291.445 E(ANGL)=437.743 | | E(IMPR)=103.841 E(VDW )=18.280 E(CDIH)=46.754 E(NOE )=16.744 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1725.338 E(kin)=803.477 temperature=1002.052 | | Etotal =921.862 grad(E)=99.940 E(BOND)=282.872 E(ANGL)=418.620 | | E(IMPR)=126.905 E(VDW )=17.825 E(CDIH)=42.344 E(NOE )=33.296 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1706.680 E(kin)=806.187 temperature=1005.432 | | Etotal =900.493 grad(E)=94.189 E(BOND)=281.181 E(ANGL)=424.400 | | E(IMPR)=113.496 E(VDW )=18.414 E(CDIH)=44.432 E(NOE )=18.570 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1694.671 E(kin)=776.062 temperature=967.862 | | Etotal =918.609 grad(E)=98.103 E(BOND)=297.306 E(ANGL)=426.477 | | E(IMPR)=114.383 E(VDW )=17.186 E(CDIH)=36.535 E(NOE )=26.723 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1722.127 E(kin)=791.290 temperature=986.853 | | Etotal =930.837 grad(E)=102.180 E(BOND)=308.011 E(ANGL)=445.884 | | E(IMPR)=105.010 E(VDW )=19.053 E(CDIH)=34.303 E(NOE )=18.576 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1734.941 E(kin)=804.669 temperature=1003.539 | | Etotal =930.272 grad(E)=98.766 E(BOND)=316.891 E(ANGL)=423.659 | | E(IMPR)=111.462 E(VDW )=18.727 E(CDIH)=39.524 E(NOE )=20.009 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1710.121 E(kin)=827.679 temperature=1032.235 | | Etotal =882.442 grad(E)=95.225 E(BOND)=253.255 E(ANGL)=465.767 | | E(IMPR)=94.603 E(VDW )=18.801 E(CDIH)=34.156 E(NOE )=15.860 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1710.969 E(kin)=794.849 temperature=991.292 | | Etotal =916.120 grad(E)=100.277 E(BOND)=296.624 E(ANGL)=439.189 | | E(IMPR)=108.042 E(VDW )=18.481 E(CDIH)=38.612 E(NOE )=15.172 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1713.828 E(kin)=792.495 temperature=988.356 | | Etotal =921.333 grad(E)=96.394 E(BOND)=303.920 E(ANGL)=447.301 | | E(IMPR)=104.385 E(VDW )=15.904 E(CDIH)=38.655 E(NOE )=11.167 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1707.725 E(kin)=833.197 temperature=1039.117 | | Etotal =874.528 grad(E)=92.466 E(BOND)=292.749 E(ANGL)=394.983 | | E(IMPR)=110.805 E(VDW )=15.798 E(CDIH)=43.484 E(NOE )=16.709 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1702.795 E(kin)=792.891 temperature=988.849 | | Etotal =909.905 grad(E)=96.302 E(BOND)=303.950 E(ANGL)=418.372 | | E(IMPR)=105.298 E(VDW )=16.303 E(CDIH)=44.217 E(NOE )=21.765 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1707.577 E(kin)=810.798 temperature=1011.182 | | Etotal =896.779 grad(E)=97.874 E(BOND)=319.054 E(ANGL)=384.328 | | E(IMPR)=115.219 E(VDW )=15.773 E(CDIH)=44.197 E(NOE )=18.209 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1693.274 E(kin)=776.972 temperature=968.996 | | Etotal =916.302 grad(E)=96.879 E(BOND)=288.004 E(ANGL)=432.887 | | E(IMPR)=124.452 E(VDW )=15.663 E(CDIH)=36.428 E(NOE )=18.867 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1722.537 E(kin)=822.117 temperature=1025.299 | | Etotal =900.420 grad(E)=94.602 E(BOND)=281.698 E(ANGL)=437.456 | | E(IMPR)=102.570 E(VDW )=17.039 E(CDIH)=41.156 E(NOE )=20.501 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1718.870 E(kin)=792.529 temperature=988.399 | | Etotal =926.341 grad(E)=97.737 E(BOND)=301.314 E(ANGL)=457.193 | | E(IMPR)=85.218 E(VDW )=17.845 E(CDIH)=40.602 E(NOE )=24.170 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1721.585 E(kin)=775.203 temperature=966.791 | | Etotal =946.381 grad(E)=98.324 E(BOND)=299.863 E(ANGL)=462.909 | | E(IMPR)=102.028 E(VDW )=18.667 E(CDIH)=35.044 E(NOE )=27.869 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1721.636 E(kin)=806.735 temperature=1006.115 | | Etotal =914.901 grad(E)=97.233 E(BOND)=314.279 E(ANGL)=408.446 | | E(IMPR)=122.120 E(VDW )=17.739 E(CDIH)=31.500 E(NOE )=20.817 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1690.609 E(kin)=803.048 temperature=1001.517 | | Etotal =887.561 grad(E)=97.811 E(BOND)=322.035 E(ANGL)=421.125 | | E(IMPR)=82.911 E(VDW )=17.391 E(CDIH)=27.242 E(NOE )=16.857 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1695.880 E(kin)=817.724 temperature=1019.820 | | Etotal =878.157 grad(E)=99.581 E(BOND)=281.060 E(ANGL)=417.743 | | E(IMPR)=117.084 E(VDW )=15.417 E(CDIH)=29.386 E(NOE )=17.467 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1688.971 E(kin)=834.407 temperature=1040.627 | | Etotal =854.564 grad(E)=92.764 E(BOND)=277.200 E(ANGL)=431.246 | | E(IMPR)=79.513 E(VDW )=14.519 E(CDIH)=30.033 E(NOE )=22.053 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1728.189 E(kin)=785.960 temperature=980.206 | | Etotal =942.229 grad(E)=101.006 E(BOND)=299.851 E(ANGL)=479.154 | | E(IMPR)=95.549 E(VDW )=15.094 E(CDIH)=40.981 E(NOE )=11.600 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1718.194 E(kin)=820.332 temperature=1023.072 | | Etotal =897.862 grad(E)=97.540 E(BOND)=244.495 E(ANGL)=465.721 | | E(IMPR)=103.902 E(VDW )=15.977 E(CDIH)=50.727 E(NOE )=17.040 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1708.803 E(kin)=809.447 temperature=1009.498 | | Etotal =899.356 grad(E)=97.945 E(BOND)=255.935 E(ANGL)=456.145 | | E(IMPR)=109.736 E(VDW )=14.268 E(CDIH)=39.695 E(NOE )=23.577 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1713.105 E(kin)=768.404 temperature=958.311 | | Etotal =944.701 grad(E)=99.920 E(BOND)=300.770 E(ANGL)=415.206 | | E(IMPR)=145.347 E(VDW )=16.028 E(CDIH)=36.300 E(NOE )=31.049 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1708.610 E(kin)=818.126 temperature=1020.322 | | Etotal =890.484 grad(E)=97.777 E(BOND)=299.116 E(ANGL)=413.369 | | E(IMPR)=110.438 E(VDW )=16.088 E(CDIH)=36.135 E(NOE )=15.338 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1736.211 E(kin)=820.094 temperature=1022.776 | | Etotal =916.117 grad(E)=99.614 E(BOND)=291.701 E(ANGL)=412.203 | | E(IMPR)=130.444 E(VDW )=16.584 E(CDIH)=43.021 E(NOE )=22.164 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1711.754 E(kin)=802.990 temperature=1001.445 | | Etotal =908.764 grad(E)=99.990 E(BOND)=316.611 E(ANGL)=405.362 | | E(IMPR)=109.559 E(VDW )=15.692 E(CDIH)=30.489 E(NOE )=31.051 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1704.286 E(kin)=835.308 temperature=1041.750 | | Etotal =868.978 grad(E)=98.742 E(BOND)=269.451 E(ANGL)=428.381 | | E(IMPR)=101.129 E(VDW )=15.303 E(CDIH)=24.211 E(NOE )=30.503 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1711.945 E(kin)=775.480 temperature=967.136 | | Etotal =936.465 grad(E)=102.189 E(BOND)=293.724 E(ANGL)=450.863 | | E(IMPR)=126.553 E(VDW )=16.890 E(CDIH)=25.136 E(NOE )=23.299 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1696.644 E(kin)=757.185 temperature=944.319 | | Etotal =939.459 grad(E)=100.531 E(BOND)=328.287 E(ANGL)=424.964 | | E(IMPR)=110.792 E(VDW )=17.506 E(CDIH)=37.453 E(NOE )=20.457 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1710.629 E(kin)=781.947 temperature=975.201 | | Etotal =928.683 grad(E)=101.422 E(BOND)=300.646 E(ANGL)=444.350 | | E(IMPR)=103.319 E(VDW )=17.277 E(CDIH)=30.102 E(NOE )=32.988 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1715.605 E(kin)=788.450 temperature=983.312 | | Etotal =927.154 grad(E)=103.108 E(BOND)=304.981 E(ANGL)=442.093 | | E(IMPR)=109.885 E(VDW )=17.767 E(CDIH)=34.487 E(NOE )=17.941 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1718.311 E(kin)=828.014 temperature=1032.653 | | Etotal =890.297 grad(E)=98.931 E(BOND)=275.693 E(ANGL)=414.668 | | E(IMPR)=126.681 E(VDW )=19.382 E(CDIH)=34.246 E(NOE )=19.628 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1689.550 E(kin)=835.820 temperature=1042.388 | | Etotal =853.730 grad(E)=96.493 E(BOND)=260.733 E(ANGL)=414.043 | | E(IMPR)=111.839 E(VDW )=19.376 E(CDIH)=34.544 E(NOE )=13.195 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1720.778 E(kin)=776.957 temperature=968.978 | | Etotal =943.821 grad(E)=104.754 E(BOND)=275.960 E(ANGL)=458.884 | | E(IMPR)=128.270 E(VDW )=20.092 E(CDIH)=30.669 E(NOE )=29.947 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1732.302 E(kin)=778.238 temperature=970.575 | | Etotal =954.064 grad(E)=99.403 E(BOND)=325.466 E(ANGL)=425.403 | | E(IMPR)=120.409 E(VDW )=21.404 E(CDIH)=32.759 E(NOE )=28.623 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1709.248 E(kin)=801.954 temperature=1000.152 | | Etotal =907.294 grad(E)=98.622 E(BOND)=273.912 E(ANGL)=430.399 | | E(IMPR)=123.398 E(VDW )=20.033 E(CDIH)=38.352 E(NOE )=21.200 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1713.076 E(kin)=783.896 temperature=977.631 | | Etotal =929.180 grad(E)=98.608 E(BOND)=277.517 E(ANGL)=448.261 | | E(IMPR)=130.951 E(VDW )=18.884 E(CDIH)=34.606 E(NOE )=18.960 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1703.317 E(kin)=817.005 temperature=1018.923 | | Etotal =886.312 grad(E)=98.444 E(BOND)=317.674 E(ANGL)=393.301 | | E(IMPR)=109.805 E(VDW )=17.869 E(CDIH)=28.426 E(NOE )=19.237 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1708.551 E(kin)=773.273 temperature=964.383 | | Etotal =935.278 grad(E)=100.556 E(BOND)=302.153 E(ANGL)=455.062 | | E(IMPR)=118.547 E(VDW )=17.679 E(CDIH)=28.900 E(NOE )=12.937 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1702.041 E(kin)=756.965 temperature=944.045 | | Etotal =945.076 grad(E)=100.635 E(BOND)=344.606 E(ANGL)=407.417 | | E(IMPR)=122.380 E(VDW )=15.680 E(CDIH)=34.792 E(NOE )=20.202 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1728.832 E(kin)=814.326 temperature=1015.583 | | Etotal =914.506 grad(E)=102.101 E(BOND)=282.236 E(ANGL)=412.669 | | E(IMPR)=146.659 E(VDW )=15.446 E(CDIH)=36.459 E(NOE )=21.037 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1718.008 E(kin)=791.149 temperature=986.678 | | Etotal =926.859 grad(E)=100.908 E(BOND)=270.810 E(ANGL)=449.727 | | E(IMPR)=139.464 E(VDW )=16.865 E(CDIH)=33.990 E(NOE )=16.004 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1722.491 E(kin)=775.843 temperature=967.589 | | Etotal =946.648 grad(E)=105.288 E(BOND)=298.969 E(ANGL)=424.798 | | E(IMPR)=157.447 E(VDW )=17.875 E(CDIH)=30.511 E(NOE )=17.048 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1712.860 E(kin)=784.383 temperature=978.239 | | Etotal =928.477 grad(E)=101.178 E(BOND)=300.061 E(ANGL)=407.756 | | E(IMPR)=139.727 E(VDW )=20.415 E(CDIH)=36.107 E(NOE )=24.411 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1722.486 E(kin)=824.620 temperature=1028.421 | | Etotal =897.866 grad(E)=98.322 E(BOND)=268.266 E(ANGL)=426.741 | | E(IMPR)=119.942 E(VDW )=19.502 E(CDIH)=44.951 E(NOE )=18.464 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1717.055 E(kin)=806.134 temperature=1005.366 | | Etotal =910.920 grad(E)=102.125 E(BOND)=277.591 E(ANGL)=415.818 | | E(IMPR)=138.773 E(VDW )=19.642 E(CDIH)=43.617 E(NOE )=15.480 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1749.353 E(kin)=805.015 temperature=1003.970 | | Etotal =944.339 grad(E)=104.808 E(BOND)=303.998 E(ANGL)=403.452 | | E(IMPR)=149.524 E(VDW )=20.823 E(CDIH)=39.103 E(NOE )=27.438 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1754.674 E(kin)=791.041 temperature=986.543 | | Etotal =963.632 grad(E)=108.579 E(BOND)=318.385 E(ANGL)=422.500 | | E(IMPR)=129.939 E(VDW )=20.859 E(CDIH)=42.341 E(NOE )=29.608 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1727.011 E(kin)=828.862 temperature=1033.711 | | Etotal =898.149 grad(E)=103.475 E(BOND)=262.018 E(ANGL)=443.723 | | E(IMPR)=121.944 E(VDW )=19.208 E(CDIH)=35.768 E(NOE )=15.487 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1708.429 E(kin)=857.643 temperature=1069.605 | | Etotal =850.786 grad(E)=101.159 E(BOND)=294.856 E(ANGL)=357.810 | | E(IMPR)=126.411 E(VDW )=19.471 E(CDIH)=28.486 E(NOE )=23.753 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1699.426 E(kin)=827.678 temperature=1032.234 | | Etotal =871.749 grad(E)=100.760 E(BOND)=266.245 E(ANGL)=413.556 | | E(IMPR)=122.404 E(VDW )=17.285 E(CDIH)=34.486 E(NOE )=17.771 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1736.111 E(kin)=821.950 temperature=1025.091 | | Etotal =914.161 grad(E)=104.420 E(BOND)=321.364 E(ANGL)=379.500 | | E(IMPR)=146.879 E(VDW )=15.557 E(CDIH)=30.976 E(NOE )=19.885 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1732.468 E(kin)=816.281 temperature=1018.021 | | Etotal =916.187 grad(E)=107.168 E(BOND)=256.655 E(ANGL)=439.356 | | E(IMPR)=151.281 E(VDW )=14.502 E(CDIH)=28.755 E(NOE )=25.638 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1715.653 E(kin)=784.974 temperature=978.976 | | Etotal =930.679 grad(E)=99.080 E(BOND)=349.383 E(ANGL)=413.188 | | E(IMPR)=103.712 E(VDW )=15.158 E(CDIH)=33.315 E(NOE )=15.923 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1737.876 E(kin)=775.078 temperature=966.634 | | Etotal =962.798 grad(E)=107.519 E(BOND)=347.552 E(ANGL)=397.563 | | E(IMPR)=144.871 E(VDW )=15.305 E(CDIH)=37.837 E(NOE )=19.670 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1732.049 E(kin)=756.332 temperature=943.255 | | Etotal =975.717 grad(E)=108.745 E(BOND)=300.256 E(ANGL)=478.696 | | E(IMPR)=129.953 E(VDW )=14.276 E(CDIH)=35.362 E(NOE )=17.174 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1714.071 E(kin)=777.163 temperature=969.234 | | Etotal =936.908 grad(E)=103.778 E(BOND)=321.618 E(ANGL)=461.305 | | E(IMPR)=96.158 E(VDW )=13.616 E(CDIH)=21.313 E(NOE )=22.898 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1726.288 E(kin)=771.585 temperature=962.279 | | Etotal =954.702 grad(E)=104.648 E(BOND)=272.142 E(ANGL)=498.196 | | E(IMPR)=114.585 E(VDW )=12.924 E(CDIH)=25.392 E(NOE )=31.464 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1706.138 E(kin)=796.183 temperature=992.956 | | Etotal =909.955 grad(E)=100.752 E(BOND)=310.360 E(ANGL)=426.098 | | E(IMPR)=110.077 E(VDW )=12.961 E(CDIH)=32.711 E(NOE )=17.748 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1721.846 E(kin)=818.537 temperature=1020.835 | | Etotal =903.309 grad(E)=100.912 E(BOND)=303.171 E(ANGL)=399.852 | | E(IMPR)=128.462 E(VDW )=13.862 E(CDIH)=32.384 E(NOE )=25.578 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1731.434 E(kin)=788.216 temperature=983.019 | | Etotal =943.218 grad(E)=104.484 E(BOND)=317.649 E(ANGL)=423.944 | | E(IMPR)=132.600 E(VDW )=14.185 E(CDIH)=41.851 E(NOE )=12.989 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1742.845 E(kin)=801.276 temperature=999.307 | | Etotal =941.569 grad(E)=102.426 E(BOND)=287.364 E(ANGL)=449.619 | | E(IMPR)=129.955 E(VDW )=15.322 E(CDIH)=44.086 E(NOE )=15.224 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1705.864 E(kin)=793.427 temperature=989.519 | | Etotal =912.437 grad(E)=103.996 E(BOND)=278.082 E(ANGL)=434.592 | | E(IMPR)=127.125 E(VDW )=14.557 E(CDIH)=43.216 E(NOE )=14.865 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1717.487 E(kin)=834.138 temperature=1040.290 | | Etotal =883.349 grad(E)=104.773 E(BOND)=268.087 E(ANGL)=430.110 | | E(IMPR)=113.310 E(VDW )=13.879 E(CDIH)=42.831 E(NOE )=15.132 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1697.746 E(kin)=811.905 temperature=1012.563 | | Etotal =885.841 grad(E)=99.053 E(BOND)=286.632 E(ANGL)=420.911 | | E(IMPR)=103.099 E(VDW )=14.239 E(CDIH)=43.265 E(NOE )=17.695 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1713.730 E(kin)=817.657 temperature=1019.736 | | Etotal =896.074 grad(E)=102.291 E(BOND)=273.512 E(ANGL)=442.921 | | E(IMPR)=111.109 E(VDW )=15.704 E(CDIH)=39.010 E(NOE )=13.818 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1735.200 E(kin)=834.929 temperature=1041.278 | | Etotal =900.271 grad(E)=103.499 E(BOND)=269.859 E(ANGL)=434.049 | | E(IMPR)=108.249 E(VDW )=17.061 E(CDIH)=43.757 E(NOE )=27.296 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1735.711 E(kin)=806.665 temperature=1006.029 | | Etotal =929.045 grad(E)=104.231 E(BOND)=290.164 E(ANGL)=455.585 | | E(IMPR)=106.207 E(VDW )=16.508 E(CDIH)=40.461 E(NOE )=20.120 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1719.726 E(kin)=819.394 temperature=1021.903 | | Etotal =900.331 grad(E)=104.285 E(BOND)=276.426 E(ANGL)=439.022 | | E(IMPR)=99.958 E(VDW )=17.654 E(CDIH)=36.531 E(NOE )=30.740 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1732.781 E(kin)=808.879 temperature=1008.790 | | Etotal =923.902 grad(E)=105.241 E(BOND)=297.951 E(ANGL)=448.031 | | E(IMPR)=103.128 E(VDW )=16.272 E(CDIH)=33.012 E(NOE )=25.507 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1686.349 E(kin)=784.816 temperature=978.779 | | Etotal =901.533 grad(E)=100.432 E(BOND)=322.878 E(ANGL)=415.798 | | E(IMPR)=102.368 E(VDW )=16.496 E(CDIH)=24.702 E(NOE )=19.292 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1720.027 E(kin)=836.453 temperature=1043.177 | | Etotal =883.574 grad(E)=105.961 E(BOND)=277.421 E(ANGL)=430.450 | | E(IMPR)=109.987 E(VDW )=16.991 E(CDIH)=36.174 E(NOE )=12.552 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1715.934 E(kin)=795.541 temperature=992.154 | | Etotal =920.394 grad(E)=104.955 E(BOND)=307.526 E(ANGL)=451.799 | | E(IMPR)=90.604 E(VDW )=17.363 E(CDIH)=38.502 E(NOE )=14.600 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1723.846 E(kin)=746.232 temperature=930.660 | | Etotal =977.614 grad(E)=106.781 E(BOND)=333.682 E(ANGL)=448.210 | | E(IMPR)=126.108 E(VDW )=16.262 E(CDIH)=30.313 E(NOE )=23.039 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1712.260 E(kin)=795.525 temperature=992.135 | | Etotal =916.735 grad(E)=107.771 E(BOND)=299.082 E(ANGL)=450.814 | | E(IMPR)=101.534 E(VDW )=16.157 E(CDIH)=35.039 E(NOE )=14.109 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1702.043 E(kin)=791.575 temperature=987.208 | | Etotal =910.469 grad(E)=102.787 E(BOND)=271.942 E(ANGL)=458.869 | | E(IMPR)=113.047 E(VDW )=15.268 E(CDIH)=34.918 E(NOE )=16.424 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1745.865 E(kin)=787.763 temperature=982.454 | | Etotal =958.102 grad(E)=108.402 E(BOND)=287.065 E(ANGL)=464.088 | | E(IMPR)=128.867 E(VDW )=16.872 E(CDIH)=32.576 E(NOE )=28.635 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1702.304 E(kin)=799.256 temperature=996.787 | | Etotal =903.048 grad(E)=105.201 E(BOND)=255.508 E(ANGL)=479.326 | | E(IMPR)=98.631 E(VDW )=17.841 E(CDIH)=29.329 E(NOE )=22.413 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1745.627 E(kin)=720.214 temperature=898.211 | | Etotal =1025.414 grad(E)=109.309 E(BOND)=343.982 E(ANGL)=498.919 | | E(IMPR)=104.339 E(VDW )=21.051 E(CDIH)=27.374 E(NOE )=29.749 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1757.700 E(kin)=813.469 temperature=1014.513 | | Etotal =944.231 grad(E)=109.646 E(BOND)=333.891 E(ANGL)=412.739 | | E(IMPR)=114.741 E(VDW )=21.758 E(CDIH)=30.695 E(NOE )=30.408 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1718.253 E(kin)=803.510 temperature=1002.093 | | Etotal =914.743 grad(E)=106.591 E(BOND)=290.188 E(ANGL)=437.106 | | E(IMPR)=119.135 E(VDW )=21.007 E(CDIH)=32.142 E(NOE )=15.165 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1725.788 E(kin)=816.531 temperature=1018.332 | | Etotal =909.257 grad(E)=102.451 E(BOND)=263.769 E(ANGL)=441.484 | | E(IMPR)=111.110 E(VDW )=21.593 E(CDIH)=41.265 E(NOE )=30.035 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1746.346 E(kin)=787.769 temperature=982.462 | | Etotal =958.577 grad(E)=110.506 E(BOND)=321.242 E(ANGL)=447.506 | | E(IMPR)=114.252 E(VDW )=21.026 E(CDIH)=34.934 E(NOE )=19.617 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1741.550 E(kin)=846.391 temperature=1055.572 | | Etotal =895.159 grad(E)=105.829 E(BOND)=309.380 E(ANGL)=374.351 | | E(IMPR)=122.650 E(VDW )=23.181 E(CDIH)=38.957 E(NOE )=26.640 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1749.253 E(kin)=784.982 temperature=978.986 | | Etotal =964.270 grad(E)=107.869 E(BOND)=304.255 E(ANGL)=465.143 | | E(IMPR)=107.081 E(VDW )=23.313 E(CDIH)=42.392 E(NOE )=22.087 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1745.360 E(kin)=799.683 temperature=997.320 | | Etotal =945.677 grad(E)=105.523 E(BOND)=302.276 E(ANGL)=467.820 | | E(IMPR)=91.797 E(VDW )=24.704 E(CDIH)=38.505 E(NOE )=20.575 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1756.486 E(kin)=795.735 temperature=992.397 | | Etotal =960.751 grad(E)=110.152 E(BOND)=350.229 E(ANGL)=426.214 | | E(IMPR)=101.336 E(VDW )=21.027 E(CDIH)=34.965 E(NOE )=26.981 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1738.263 E(kin)=837.469 temperature=1044.445 | | Etotal =900.794 grad(E)=105.835 E(BOND)=298.000 E(ANGL)=397.402 | | E(IMPR)=126.006 E(VDW )=20.445 E(CDIH)=34.004 E(NOE )=24.936 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1754.988 E(kin)=770.337 temperature=960.722 | | Etotal =984.651 grad(E)=107.948 E(BOND)=316.451 E(ANGL)=465.402 | | E(IMPR)=127.225 E(VDW )=19.347 E(CDIH)=30.730 E(NOE )=25.495 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1761.064 E(kin)=819.962 temperature=1022.611 | | Etotal =941.102 grad(E)=109.207 E(BOND)=343.127 E(ANGL)=425.621 | | E(IMPR)=105.063 E(VDW )=17.739 E(CDIH)=22.296 E(NOE )=27.256 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1720.164 E(kin)=843.442 temperature=1051.894 | | Etotal =876.722 grad(E)=103.306 E(BOND)=285.689 E(ANGL)=399.099 | | E(IMPR)=123.523 E(VDW )=18.051 E(CDIH)=25.057 E(NOE )=25.304 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1723.353 E(kin)=816.146 temperature=1017.852 | | Etotal =907.207 grad(E)=104.042 E(BOND)=281.860 E(ANGL)=433.577 | | E(IMPR)=129.327 E(VDW )=17.815 E(CDIH)=27.695 E(NOE )=16.933 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1698.011 E(kin)=824.316 temperature=1028.041 | | Etotal =873.696 grad(E)=101.773 E(BOND)=282.140 E(ANGL)=420.436 | | E(IMPR)=111.577 E(VDW )=17.914 E(CDIH)=29.012 E(NOE )=12.617 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1730.097 E(kin)=810.226 temperature=1010.469 | | Etotal =919.871 grad(E)=103.929 E(BOND)=312.172 E(ANGL)=427.915 | | E(IMPR)=117.475 E(VDW )=17.179 E(CDIH)=34.075 E(NOE )=11.056 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1715.283 E(kin)=724.892 temperature=904.045 | | Etotal =990.391 grad(E)=106.671 E(BOND)=322.120 E(ANGL)=466.140 | | E(IMPR)=128.167 E(VDW )=15.916 E(CDIH)=37.880 E(NOE )=20.169 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1698.493 E(kin)=823.369 temperature=1026.861 | | Etotal =875.124 grad(E)=100.804 E(BOND)=291.202 E(ANGL)=397.693 | | E(IMPR)=117.938 E(VDW )=16.871 E(CDIH)=34.281 E(NOE )=17.140 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1711.717 E(kin)=793.477 temperature=989.580 | | Etotal =918.241 grad(E)=101.477 E(BOND)=271.745 E(ANGL)=433.845 | | E(IMPR)=143.153 E(VDW )=19.884 E(CDIH)=28.481 E(NOE )=21.133 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1721.478 E(kin)=819.203 temperature=1021.664 | | Etotal =902.275 grad(E)=103.944 E(BOND)=286.695 E(ANGL)=433.054 | | E(IMPR)=104.808 E(VDW )=18.752 E(CDIH)=35.295 E(NOE )=23.671 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1737.181 E(kin)=812.256 temperature=1013.001 | | Etotal =924.925 grad(E)=104.996 E(BOND)=297.309 E(ANGL)=419.035 | | E(IMPR)=117.500 E(VDW )=18.924 E(CDIH)=36.549 E(NOE )=35.607 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3306.568 E(kin)=795.784 temperature=992.458 | | Etotal =2510.784 grad(E)=133.693 E(BOND)=305.369 E(ANGL)=436.372 | | E(IMPR)=120.157 E(VDW )=14.081 E(CDIH)=1597.788 E(NOE )=37.018 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1571.123 E(kin)=779.577 temperature=972.245 | | Etotal =791.547 grad(E)=77.723 E(BOND)=189.846 E(ANGL)=330.593 | | E(IMPR)=90.615 E(VDW )=18.131 E(CDIH)=77.736 E(NOE )=84.624 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02342 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1577.487 E(kin)=779.577 temperature=972.245 | | Etotal =797.910 grad(E)=77.724 E(BOND)=189.846 E(ANGL)=330.593 | | E(IMPR)=90.615 E(VDW )=24.495 E(CDIH)=77.736 E(NOE )=84.624 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1483.590 E(kin)=702.819 temperature=876.517 | | Etotal =780.771 grad(E)=77.247 E(BOND)=194.991 E(ANGL)=333.360 | | E(IMPR)=108.856 E(VDW )=26.596 E(CDIH)=45.171 E(NOE )=71.798 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973908 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1493.125 E(kin)=702.819 temperature=876.517 | | Etotal =790.307 grad(E)=77.251 E(BOND)=194.991 E(ANGL)=333.360 | | E(IMPR)=108.856 E(VDW )=36.131 E(CDIH)=45.171 E(NOE )=71.798 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1439.095 E(kin)=680.040 temperature=848.109 | | Etotal =759.054 grad(E)=77.019 E(BOND)=193.695 E(ANGL)=360.500 | | E(IMPR)=72.574 E(VDW )=36.158 E(CDIH)=39.945 E(NOE )=56.182 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997775 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1452.222 E(kin)=680.040 temperature=848.109 | | Etotal =772.182 grad(E)=77.019 E(BOND)=193.695 E(ANGL)=360.500 | | E(IMPR)=72.574 E(VDW )=49.286 E(CDIH)=39.945 E(NOE )=56.182 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1358.143 E(kin)=656.769 temperature=819.085 | | Etotal =701.374 grad(E)=73.489 E(BOND)=171.630 E(ANGL)=309.173 | | E(IMPR)=94.880 E(VDW )=33.533 E(CDIH)=12.773 E(NOE )=79.384 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02386 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1369.752 E(kin)=656.769 temperature=819.085 | | Etotal =712.984 grad(E)=73.495 E(BOND)=171.630 E(ANGL)=309.173 | | E(IMPR)=94.880 E(VDW )=45.142 E(CDIH)=12.773 E(NOE )=79.384 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1343.783 E(kin)=576.422 temperature=718.882 | | Etotal =767.361 grad(E)=72.809 E(BOND)=221.070 E(ANGL)=330.912 | | E(IMPR)=73.228 E(VDW )=22.674 E(CDIH)=28.197 E(NOE )=91.280 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958509 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1350.574 E(kin)=576.422 temperature=718.882 | | Etotal =774.152 grad(E)=72.811 E(BOND)=221.070 E(ANGL)=330.912 | | E(IMPR)=73.228 E(VDW )=29.464 E(CDIH)=28.197 E(NOE )=91.280 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1243.618 E(kin)=538.505 temperature=671.594 | | Etotal =705.113 grad(E)=70.000 E(BOND)=215.538 E(ANGL)=290.828 | | E(IMPR)=66.020 E(VDW )=30.827 E(CDIH)=31.019 E(NOE )=70.881 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959419 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1253.530 E(kin)=538.505 temperature=671.594 | | Etotal =715.025 grad(E)=70.005 E(BOND)=215.538 E(ANGL)=290.828 | | E(IMPR)=66.020 E(VDW )=40.739 E(CDIH)=31.019 E(NOE )=70.881 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1137.787 E(kin)=534.708 temperature=666.859 | | Etotal =603.078 grad(E)=67.491 E(BOND)=142.653 E(ANGL)=273.941 | | E(IMPR)=79.281 E(VDW )=34.364 E(CDIH)=32.827 E(NOE )=40.013 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02594 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1148.612 E(kin)=534.708 temperature=666.859 | | Etotal =613.903 grad(E)=67.497 E(BOND)=142.653 E(ANGL)=273.941 | | E(IMPR)=79.281 E(VDW )=45.188 E(CDIH)=32.827 E(NOE )=40.013 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1066.605 E(kin)=481.794 temperature=600.867 | | Etotal =584.811 grad(E)=70.445 E(BOND)=152.567 E(ANGL)=244.426 | | E(IMPR)=82.969 E(VDW )=30.532 E(CDIH)=17.927 E(NOE )=56.390 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00144 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1075.162 E(kin)=481.794 temperature=600.867 | | Etotal =593.368 grad(E)=70.449 E(BOND)=152.567 E(ANGL)=244.426 | | E(IMPR)=82.969 E(VDW )=39.089 E(CDIH)=17.927 E(NOE )=56.390 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=984.286 E(kin)=445.534 temperature=555.646 | | Etotal =538.752 grad(E)=66.580 E(BOND)=141.837 E(ANGL)=231.628 | | E(IMPR)=63.160 E(VDW )=27.580 E(CDIH)=19.891 E(NOE )=54.655 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01026 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=991.074 E(kin)=445.534 temperature=555.646 | | Etotal =545.539 grad(E)=66.588 E(BOND)=141.837 E(ANGL)=231.628 | | E(IMPR)=63.160 E(VDW )=34.368 E(CDIH)=19.891 E(NOE )=54.655 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=921.167 E(kin)=375.812 temperature=468.691 | | Etotal =545.355 grad(E)=64.569 E(BOND)=150.554 E(ANGL)=218.056 | | E(IMPR)=62.160 E(VDW )=37.281 E(CDIH)=33.082 E(NOE )=44.221 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.937383 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=930.774 E(kin)=375.812 temperature=468.691 | | Etotal =554.963 grad(E)=64.595 E(BOND)=150.554 E(ANGL)=218.056 | | E(IMPR)=62.160 E(VDW )=46.889 E(CDIH)=33.082 E(NOE )=44.221 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=835.082 E(kin)=362.560 temperature=452.165 | | Etotal =472.522 grad(E)=60.147 E(BOND)=114.951 E(ANGL)=179.547 | | E(IMPR)=63.684 E(VDW )=31.779 E(CDIH)=22.489 E(NOE )=60.072 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00481 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=842.158 E(kin)=362.560 temperature=452.165 | | Etotal =479.598 grad(E)=60.176 E(BOND)=114.951 E(ANGL)=179.547 | | E(IMPR)=63.684 E(VDW )=38.855 E(CDIH)=22.489 E(NOE )=60.072 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=749.641 E(kin)=310.796 temperature=387.608 | | Etotal =438.844 grad(E)=58.871 E(BOND)=128.318 E(ANGL)=151.649 | | E(IMPR)=47.366 E(VDW )=23.563 E(CDIH)=32.478 E(NOE )=55.470 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969020 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=753.925 E(kin)=310.796 temperature=387.608 | | Etotal =443.128 grad(E)=58.903 E(BOND)=128.318 E(ANGL)=151.649 | | E(IMPR)=47.366 E(VDW )=27.847 E(CDIH)=32.478 E(NOE )=55.470 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=681.066 E(kin)=288.614 temperature=359.943 | | Etotal =392.453 grad(E)=57.447 E(BOND)=95.106 E(ANGL)=149.245 | | E(IMPR)=48.302 E(VDW )=22.690 E(CDIH)=41.674 E(NOE )=35.436 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02841 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=684.217 E(kin)=288.614 temperature=359.943 | | Etotal =395.604 grad(E)=57.482 E(BOND)=95.106 E(ANGL)=149.245 | | E(IMPR)=48.302 E(VDW )=25.841 E(CDIH)=41.674 E(NOE )=35.436 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=592.515 E(kin)=240.595 temperature=300.057 | | Etotal =351.920 grad(E)=53.251 E(BOND)=80.492 E(ANGL)=131.426 | | E(IMPR)=33.154 E(VDW )=27.424 E(CDIH)=30.701 E(NOE )=48.723 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00019 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=597.020 E(kin)=240.595 temperature=300.057 | | Etotal =356.425 grad(E)=53.255 E(BOND)=80.492 E(ANGL)=131.426 | | E(IMPR)=33.154 E(VDW )=31.929 E(CDIH)=30.701 E(NOE )=48.723 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=519.466 E(kin)=208.333 temperature=259.821 | | Etotal =311.133 grad(E)=45.588 E(BOND)=70.333 E(ANGL)=111.301 | | E(IMPR)=33.393 E(VDW )=18.173 E(CDIH)=24.375 E(NOE )=53.559 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03929 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=521.018 E(kin)=208.333 temperature=259.821 | | Etotal =312.685 grad(E)=45.590 E(BOND)=70.333 E(ANGL)=111.301 | | E(IMPR)=33.393 E(VDW )=19.725 E(CDIH)=24.375 E(NOE )=53.559 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=437.348 E(kin)=163.486 temperature=203.891 | | Etotal =273.862 grad(E)=42.712 E(BOND)=52.697 E(ANGL)=99.028 | | E(IMPR)=22.319 E(VDW )=22.262 E(CDIH)=32.440 E(NOE )=45.116 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01945 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=440.144 E(kin)=163.486 temperature=203.891 | | Etotal =276.658 grad(E)=42.728 E(BOND)=52.697 E(ANGL)=99.028 | | E(IMPR)=22.319 E(VDW )=25.058 E(CDIH)=32.440 E(NOE )=45.116 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.757 E(kin)=124.562 temperature=155.347 | | Etotal =220.195 grad(E)=36.471 E(BOND)=49.156 E(ANGL)=68.521 | | E(IMPR)=14.300 E(VDW )=12.302 E(CDIH)=19.575 E(NOE )=56.341 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03564 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=344.788 E(kin)=124.562 temperature=155.347 | | Etotal =220.226 grad(E)=36.485 E(BOND)=49.156 E(ANGL)=68.521 | | E(IMPR)=14.300 E(VDW )=12.333 E(CDIH)=19.575 E(NOE )=56.341 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=270.870 E(kin)=80.654 temperature=100.587 | | Etotal =190.216 grad(E)=32.885 E(BOND)=31.214 E(ANGL)=58.580 | | E(IMPR)=12.054 E(VDW )=7.852 E(CDIH)=29.855 E(NOE )=50.662 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00587 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =139.658 grad(E)=3.281 E(BOND)=5.602 E(ANGL)=20.679 | | E(IMPR)=3.524 E(VDW )=31.765 E(CDIH)=28.257 E(NOE )=49.831 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =134.726 grad(E)=3.035 E(BOND)=4.891 E(ANGL)=20.123 | | E(IMPR)=3.103 E(VDW )=29.546 E(CDIH)=27.784 E(NOE )=49.279 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =132.077 grad(E)=1.548 E(BOND)=5.218 E(ANGL)=19.702 | | E(IMPR)=2.669 E(VDW )=27.961 E(CDIH)=28.089 E(NOE )=48.438 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =130.325 grad(E)=1.079 E(BOND)=5.133 E(ANGL)=19.080 | | E(IMPR)=2.604 E(VDW )=27.285 E(CDIH)=28.695 E(NOE )=47.529 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =128.834 grad(E)=1.388 E(BOND)=4.633 E(ANGL)=18.454 | | E(IMPR)=2.590 E(VDW )=26.467 E(CDIH)=28.694 E(NOE )=47.996 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =127.645 grad(E)=0.946 E(BOND)=4.759 E(ANGL)=19.013 | | E(IMPR)=2.529 E(VDW )=25.248 E(CDIH)=27.824 E(NOE )=48.272 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =126.633 grad(E)=1.171 E(BOND)=4.548 E(ANGL)=19.186 | | E(IMPR)=2.509 E(VDW )=24.959 E(CDIH)=27.060 E(NOE )=48.371 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =125.479 grad(E)=1.078 E(BOND)=4.384 E(ANGL)=18.579 | | E(IMPR)=2.521 E(VDW )=24.536 E(CDIH)=26.975 E(NOE )=48.484 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =124.717 grad(E)=0.943 E(BOND)=4.237 E(ANGL)=18.314 | | E(IMPR)=2.432 E(VDW )=24.725 E(CDIH)=26.818 E(NOE )=48.191 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =124.139 grad(E)=0.760 E(BOND)=4.271 E(ANGL)=18.304 | | E(IMPR)=2.397 E(VDW )=24.176 E(CDIH)=26.363 E(NOE )=48.628 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =123.740 grad(E)=0.650 E(BOND)=4.146 E(ANGL)=18.012 | | E(IMPR)=2.313 E(VDW )=23.824 E(CDIH)=26.145 E(NOE )=49.301 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =123.199 grad(E)=1.025 E(BOND)=4.076 E(ANGL)=17.635 | | E(IMPR)=2.213 E(VDW )=23.596 E(CDIH)=26.197 E(NOE )=49.482 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =122.864 grad(E)=0.548 E(BOND)=3.978 E(ANGL)=17.473 | | E(IMPR)=2.237 E(VDW )=23.502 E(CDIH)=26.185 E(NOE )=49.488 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =122.641 grad(E)=0.429 E(BOND)=4.095 E(ANGL)=17.791 | | E(IMPR)=2.231 E(VDW )=23.406 E(CDIH)=26.160 E(NOE )=48.957 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =122.490 grad(E)=0.420 E(BOND)=4.219 E(ANGL)=17.855 | | E(IMPR)=2.244 E(VDW )=23.092 E(CDIH)=26.428 E(NOE )=48.652 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =122.298 grad(E)=0.369 E(BOND)=4.083 E(ANGL)=17.631 | | E(IMPR)=2.278 E(VDW )=22.960 E(CDIH)=26.428 E(NOE )=48.917 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =122.098 grad(E)=0.507 E(BOND)=4.119 E(ANGL)=17.550 | | E(IMPR)=2.255 E(VDW )=22.939 E(CDIH)=26.485 E(NOE )=48.750 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =121.899 grad(E)=0.465 E(BOND)=4.113 E(ANGL)=17.432 | | E(IMPR)=2.316 E(VDW )=22.800 E(CDIH)=26.533 E(NOE )=48.705 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =121.773 grad(E)=0.358 E(BOND)=4.125 E(ANGL)=17.343 | | E(IMPR)=2.270 E(VDW )=22.554 E(CDIH)=26.643 E(NOE )=48.838 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0003 ----------------------- | Etotal =121.623 grad(E)=0.455 E(BOND)=4.170 E(ANGL)=17.582 | | E(IMPR)=2.273 E(VDW )=22.299 E(CDIH)=26.490 E(NOE )=48.809 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =121.475 grad(E)=0.396 E(BOND)=4.189 E(ANGL)=17.745 | | E(IMPR)=2.321 E(VDW )=22.090 E(CDIH)=26.276 E(NOE )=48.853 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =121.308 grad(E)=0.441 E(BOND)=4.111 E(ANGL)=17.666 | | E(IMPR)=2.283 E(VDW )=22.207 E(CDIH)=26.024 E(NOE )=49.018 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =121.057 grad(E)=0.510 E(BOND)=4.039 E(ANGL)=17.561 | | E(IMPR)=2.283 E(VDW )=22.068 E(CDIH)=25.834 E(NOE )=49.272 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =120.702 grad(E)=0.739 E(BOND)=4.048 E(ANGL)=17.529 | | E(IMPR)=2.277 E(VDW )=21.687 E(CDIH)=25.490 E(NOE )=49.671 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =120.363 grad(E)=0.660 E(BOND)=4.037 E(ANGL)=17.746 | | E(IMPR)=2.317 E(VDW )=21.625 E(CDIH)=24.938 E(NOE )=49.700 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =119.834 grad(E)=0.926 E(BOND)=4.056 E(ANGL)=17.641 | | E(IMPR)=2.345 E(VDW )=21.265 E(CDIH)=24.618 E(NOE )=49.908 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =119.326 grad(E)=0.826 E(BOND)=3.923 E(ANGL)=17.656 | | E(IMPR)=2.370 E(VDW )=20.811 E(CDIH)=24.060 E(NOE )=50.506 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =118.886 grad(E)=0.518 E(BOND)=3.881 E(ANGL)=17.627 | | E(IMPR)=2.287 E(VDW )=20.768 E(CDIH)=23.449 E(NOE )=50.874 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =118.409 grad(E)=0.794 E(BOND)=4.035 E(ANGL)=17.552 | | E(IMPR)=2.307 E(VDW )=20.356 E(CDIH)=23.160 E(NOE )=50.998 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =117.944 grad(E)=0.618 E(BOND)=4.009 E(ANGL)=17.475 | | E(IMPR)=2.291 E(VDW )=19.860 E(CDIH)=23.000 E(NOE )=51.309 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =117.583 grad(E)=0.713 E(BOND)=3.889 E(ANGL)=17.404 | | E(IMPR)=2.311 E(VDW )=19.466 E(CDIH)=22.880 E(NOE )=51.632 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =117.176 grad(E)=0.669 E(BOND)=3.837 E(ANGL)=17.205 | | E(IMPR)=2.307 E(VDW )=18.926 E(CDIH)=22.967 E(NOE )=51.934 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =116.900 grad(E)=0.644 E(BOND)=3.878 E(ANGL)=17.354 | | E(IMPR)=2.322 E(VDW )=18.656 E(CDIH)=22.979 E(NOE )=51.710 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =116.631 grad(E)=0.427 E(BOND)=3.984 E(ANGL)=17.097 | | E(IMPR)=2.278 E(VDW )=18.455 E(CDIH)=23.003 E(NOE )=51.814 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =116.500 grad(E)=0.426 E(BOND)=3.956 E(ANGL)=17.032 | | E(IMPR)=2.261 E(VDW )=18.455 E(CDIH)=23.031 E(NOE )=51.764 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =116.350 grad(E)=0.284 E(BOND)=3.846 E(ANGL)=16.931 | | E(IMPR)=2.286 E(VDW )=18.440 E(CDIH)=23.361 E(NOE )=51.486 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =116.274 grad(E)=0.304 E(BOND)=3.846 E(ANGL)=17.067 | | E(IMPR)=2.273 E(VDW )=18.318 E(CDIH)=23.471 E(NOE )=51.298 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =116.191 grad(E)=0.314 E(BOND)=3.857 E(ANGL)=17.072 | | E(IMPR)=2.262 E(VDW )=18.228 E(CDIH)=23.423 E(NOE )=51.350 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =116.117 grad(E)=0.332 E(BOND)=3.837 E(ANGL)=17.133 | | E(IMPR)=2.275 E(VDW )=18.147 E(CDIH)=23.441 E(NOE )=51.283 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =116.025 grad(E)=0.226 E(BOND)=3.841 E(ANGL)=16.985 | | E(IMPR)=2.284 E(VDW )=18.313 E(CDIH)=23.533 E(NOE )=51.069 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.920 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.920 E(NOE)= 33.497 NOEPRI: RMS diff. = 0.075, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.075, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.751642E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -50.049 Energy= 0.031 C= 1.000 Equil= -70.065 Delta= -10.016 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 165.773 Energy= 0.022 C= 1.000 Equil= 147.356 Delta= -8.417 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.905 Energy= 0.058 C= 1.000 Equil= -31.762 Delta= -13.857 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 4.012 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 4.01178 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.375800E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.474 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.474167 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.324 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.323800 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_6.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_6.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 7.00000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.192767017E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.34139 -0.04032 0.18003 ang. mom. [amu A/ps] : -444.59452 -198.07339 -76877.24366 kin. ener. [Kcal/mol] : 4.84076 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1532.409 E(kin)=752.881 temperature=938.952 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1972.730 E(kin)=810.124 temperature=1010.341 | | Etotal =1162.607 grad(E)=59.105 E(BOND)=234.807 E(ANGL)=381.760 | | E(IMPR)=92.442 E(VDW )=12.022 E(CDIH)=159.092 E(NOE )=282.484 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1865.635 E(kin)=839.390 temperature=1046.841 | | Etotal =1026.244 grad(E)=58.959 E(BOND)=223.807 E(ANGL)=340.671 | | E(IMPR)=74.236 E(VDW )=14.438 E(CDIH)=125.517 E(NOE )=247.575 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1803.111 E(kin)=783.367 temperature=976.972 | | Etotal =1019.744 grad(E)=58.090 E(BOND)=218.098 E(ANGL)=408.332 | | E(IMPR)=76.809 E(VDW )=18.244 E(CDIH)=108.613 E(NOE )=189.648 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1778.690 E(kin)=806.936 temperature=1006.366 | | Etotal =971.754 grad(E)=54.632 E(BOND)=184.577 E(ANGL)=380.151 | | E(IMPR)=97.791 E(VDW )=21.533 E(CDIH)=110.179 E(NOE )=177.522 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1770.842 E(kin)=836.833 temperature=1043.652 | | Etotal =934.009 grad(E)=55.271 E(BOND)=191.164 E(ANGL)=335.640 | | E(IMPR)=80.399 E(VDW )=20.616 E(CDIH)=112.756 E(NOE )=193.434 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1676.613 E(kin)=797.516 temperature=994.617 | | Etotal =879.097 grad(E)=53.558 E(BOND)=172.481 E(ANGL)=319.248 | | E(IMPR)=83.663 E(VDW )=22.243 E(CDIH)=99.106 E(NOE )=182.356 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1676.494 E(kin)=817.684 temperature=1019.771 | | Etotal =858.810 grad(E)=55.552 E(BOND)=198.396 E(ANGL)=321.288 | | E(IMPR)=71.675 E(VDW )=23.022 E(CDIH)=109.394 E(NOE )=135.035 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1676.749 E(kin)=762.306 temperature=950.705 | | Etotal =914.443 grad(E)=58.671 E(BOND)=219.179 E(ANGL)=331.549 | | E(IMPR)=83.635 E(VDW )=26.462 E(CDIH)=114.614 E(NOE )=139.005 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1732.775 E(kin)=801.240 temperature=999.262 | | Etotal =931.535 grad(E)=56.699 E(BOND)=187.295 E(ANGL)=368.849 | | E(IMPR)=102.271 E(VDW )=30.028 E(CDIH)=99.226 E(NOE )=143.866 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1737.063 E(kin)=808.004 temperature=1007.698 | | Etotal =929.059 grad(E)=55.749 E(BOND)=194.632 E(ANGL)=364.013 | | E(IMPR)=103.010 E(VDW )=30.810 E(CDIH)=89.707 E(NOE )=146.888 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1754.747 E(kin)=804.117 temperature=1002.850 | | Etotal =950.630 grad(E)=58.507 E(BOND)=230.935 E(ANGL)=357.466 | | E(IMPR)=88.428 E(VDW )=28.439 E(CDIH)=101.860 E(NOE )=143.502 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1742.830 E(kin)=773.910 temperature=965.178 | | Etotal =968.919 grad(E)=58.798 E(BOND)=225.558 E(ANGL)=354.940 | | E(IMPR)=89.816 E(VDW )=25.657 E(CDIH)=133.237 E(NOE )=139.711 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1715.043 E(kin)=797.059 temperature=994.048 | | Etotal =917.984 grad(E)=57.711 E(BOND)=193.864 E(ANGL)=386.854 | | E(IMPR)=64.247 E(VDW )=18.833 E(CDIH)=129.442 E(NOE )=124.743 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1675.312 E(kin)=791.293 temperature=986.857 | | Etotal =884.019 grad(E)=57.357 E(BOND)=204.422 E(ANGL)=336.583 | | E(IMPR)=91.969 E(VDW )=14.979 E(CDIH)=99.764 E(NOE )=136.302 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1700.087 E(kin)=786.131 temperature=980.419 | | Etotal =913.956 grad(E)=53.228 E(BOND)=183.423 E(ANGL)=417.486 | | E(IMPR)=79.217 E(VDW )=17.009 E(CDIH)=81.308 E(NOE )=135.513 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1682.243 E(kin)=818.514 temperature=1020.805 | | Etotal =863.729 grad(E)=55.619 E(BOND)=187.567 E(ANGL)=333.908 | | E(IMPR)=79.346 E(VDW )=19.446 E(CDIH)=92.156 E(NOE )=151.305 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1695.257 E(kin)=808.530 temperature=1008.354 | | Etotal =886.727 grad(E)=54.100 E(BOND)=171.530 E(ANGL)=361.952 | | E(IMPR)=85.589 E(VDW )=21.602 E(CDIH)=107.104 E(NOE )=138.950 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1700.824 E(kin)=820.864 temperature=1023.736 | | Etotal =879.960 grad(E)=57.961 E(BOND)=192.615 E(ANGL)=355.653 | | E(IMPR)=91.417 E(VDW )=21.144 E(CDIH)=102.134 E(NOE )=116.997 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1644.803 E(kin)=758.302 temperature=945.712 | | Etotal =886.501 grad(E)=56.153 E(BOND)=210.457 E(ANGL)=349.926 | | E(IMPR)=69.765 E(VDW )=21.540 E(CDIH)=110.303 E(NOE )=124.509 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1747.163 E(kin)=810.683 temperature=1011.039 | | Etotal =936.480 grad(E)=55.510 E(BOND)=217.343 E(ANGL)=361.915 | | E(IMPR)=85.350 E(VDW )=22.518 E(CDIH)=129.124 E(NOE )=120.230 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1774.381 E(kin)=773.269 temperature=964.378 | | Etotal =1001.112 grad(E)=57.475 E(BOND)=219.530 E(ANGL)=376.969 | | E(IMPR)=92.153 E(VDW )=20.984 E(CDIH)=113.918 E(NOE )=177.557 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1798.273 E(kin)=816.341 temperature=1018.096 | | Etotal =981.932 grad(E)=58.917 E(BOND)=212.257 E(ANGL)=370.274 | | E(IMPR)=124.067 E(VDW )=21.341 E(CDIH)=105.752 E(NOE )=148.240 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1714.688 E(kin)=801.434 temperature=999.504 | | Etotal =913.254 grad(E)=58.152 E(BOND)=211.851 E(ANGL)=359.255 | | E(IMPR)=84.133 E(VDW )=18.437 E(CDIH)=111.123 E(NOE )=128.456 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1705.850 E(kin)=798.965 temperature=996.426 | | Etotal =906.885 grad(E)=57.284 E(BOND)=206.800 E(ANGL)=357.862 | | E(IMPR)=79.438 E(VDW )=19.711 E(CDIH)=131.207 E(NOE )=111.867 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1719.647 E(kin)=811.281 temperature=1011.785 | | Etotal =908.366 grad(E)=57.714 E(BOND)=207.431 E(ANGL)=343.219 | | E(IMPR)=68.559 E(VDW )=18.102 E(CDIH)=132.620 E(NOE )=138.434 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1786.081 E(kin)=820.473 temperature=1023.249 | | Etotal =965.608 grad(E)=57.195 E(BOND)=226.822 E(ANGL)=370.911 | | E(IMPR)=90.157 E(VDW )=18.846 E(CDIH)=111.436 E(NOE )=147.436 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1751.880 E(kin)=861.066 temperature=1073.874 | | Etotal =890.814 grad(E)=55.129 E(BOND)=198.133 E(ANGL)=348.942 | | E(IMPR)=68.218 E(VDW )=19.366 E(CDIH)=119.083 E(NOE )=137.072 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1710.399 E(kin)=822.707 temperature=1026.035 | | Etotal =887.692 grad(E)=57.057 E(BOND)=211.900 E(ANGL)=327.945 | | E(IMPR)=79.712 E(VDW )=18.028 E(CDIH)=114.761 E(NOE )=135.345 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1691.666 E(kin)=830.350 temperature=1035.567 | | Etotal =861.316 grad(E)=56.703 E(BOND)=176.327 E(ANGL)=359.837 | | E(IMPR)=70.876 E(VDW )=19.001 E(CDIH)=107.374 E(NOE )=127.900 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1666.658 E(kin)=789.149 temperature=984.183 | | Etotal =877.509 grad(E)=60.760 E(BOND)=251.274 E(ANGL)=338.477 | | E(IMPR)=71.796 E(VDW )=18.594 E(CDIH)=87.540 E(NOE )=109.827 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1674.768 E(kin)=814.135 temperature=1015.344 | | Etotal =860.633 grad(E)=57.623 E(BOND)=199.781 E(ANGL)=342.522 | | E(IMPR)=88.048 E(VDW )=18.755 E(CDIH)=89.603 E(NOE )=121.924 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1678.417 E(kin)=822.823 temperature=1026.179 | | Etotal =855.594 grad(E)=55.323 E(BOND)=198.734 E(ANGL)=330.575 | | E(IMPR)=111.926 E(VDW )=19.619 E(CDIH)=84.961 E(NOE )=109.779 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1690.890 E(kin)=806.686 temperature=1006.055 | | Etotal =884.204 grad(E)=56.830 E(BOND)=230.086 E(ANGL)=340.274 | | E(IMPR)=112.802 E(VDW )=20.184 E(CDIH)=83.187 E(NOE )=97.670 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1601.454 E(kin)=790.167 temperature=985.452 | | Etotal =811.287 grad(E)=55.631 E(BOND)=198.460 E(ANGL)=365.758 | | E(IMPR)=96.523 E(VDW )=18.775 E(CDIH)=70.991 E(NOE )=60.781 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1575.580 E(kin)=814.543 temperature=1015.853 | | Etotal =761.036 grad(E)=58.159 E(BOND)=217.967 E(ANGL)=315.930 | | E(IMPR)=96.895 E(VDW )=19.735 E(CDIH)=66.385 E(NOE )=44.124 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1568.833 E(kin)=781.758 temperature=974.966 | | Etotal =787.075 grad(E)=55.854 E(BOND)=201.666 E(ANGL)=342.292 | | E(IMPR)=87.535 E(VDW )=22.089 E(CDIH)=75.108 E(NOE )=58.386 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1547.296 E(kin)=804.469 temperature=1003.289 | | Etotal =742.827 grad(E)=55.846 E(BOND)=191.242 E(ANGL)=316.233 | | E(IMPR)=91.083 E(VDW )=26.296 E(CDIH)=61.243 E(NOE )=56.730 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1544.329 E(kin)=835.761 temperature=1042.315 | | Etotal =708.568 grad(E)=55.802 E(BOND)=202.162 E(ANGL)=298.005 | | E(IMPR)=63.562 E(VDW )=24.475 E(CDIH)=59.696 E(NOE )=60.667 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1560.966 E(kin)=813.443 temperature=1014.481 | | Etotal =747.523 grad(E)=54.147 E(BOND)=180.112 E(ANGL)=351.508 | | E(IMPR)=80.107 E(VDW )=23.517 E(CDIH)=55.105 E(NOE )=57.173 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1561.652 E(kin)=833.806 temperature=1039.876 | | Etotal =727.846 grad(E)=55.967 E(BOND)=177.071 E(ANGL)=344.214 | | E(IMPR)=78.144 E(VDW )=23.184 E(CDIH)=48.474 E(NOE )=56.759 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1547.649 E(kin)=831.406 temperature=1036.884 | | Etotal =716.243 grad(E)=54.284 E(BOND)=201.669 E(ANGL)=299.882 | | E(IMPR)=75.360 E(VDW )=23.864 E(CDIH)=46.006 E(NOE )=69.462 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1580.514 E(kin)=768.839 temperature=958.853 | | Etotal =811.675 grad(E)=58.667 E(BOND)=236.452 E(ANGL)=353.284 | | E(IMPR)=78.399 E(VDW )=24.695 E(CDIH)=40.486 E(NOE )=78.361 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1616.824 E(kin)=786.048 temperature=980.316 | | Etotal =830.776 grad(E)=55.694 E(BOND)=208.966 E(ANGL)=367.522 | | E(IMPR)=96.724 E(VDW )=26.414 E(CDIH)=52.374 E(NOE )=78.777 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1614.326 E(kin)=781.306 temperature=974.402 | | Etotal =833.020 grad(E)=58.218 E(BOND)=205.273 E(ANGL)=391.433 | | E(IMPR)=91.315 E(VDW )=29.174 E(CDIH)=52.758 E(NOE )=63.068 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1611.058 E(kin)=801.870 temperature=1000.048 | | Etotal =809.188 grad(E)=57.965 E(BOND)=213.905 E(ANGL)=381.513 | | E(IMPR)=72.729 E(VDW )=32.090 E(CDIH)=46.642 E(NOE )=62.308 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1596.617 E(kin)=818.761 temperature=1021.113 | | Etotal =777.856 grad(E)=56.760 E(BOND)=201.984 E(ANGL)=330.175 | | E(IMPR)=84.168 E(VDW )=32.794 E(CDIH)=58.892 E(NOE )=69.843 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1644.058 E(kin)=817.073 temperature=1019.008 | | Etotal =826.985 grad(E)=57.390 E(BOND)=225.327 E(ANGL)=345.507 | | E(IMPR)=100.997 E(VDW )=35.976 E(CDIH)=55.306 E(NOE )=63.873 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1627.162 E(kin)=852.383 temperature=1063.046 | | Etotal =774.779 grad(E)=55.551 E(BOND)=201.551 E(ANGL)=341.067 | | E(IMPR)=77.956 E(VDW )=38.137 E(CDIH)=59.320 E(NOE )=56.747 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1625.586 E(kin)=851.559 temperature=1062.018 | | Etotal =774.027 grad(E)=57.323 E(BOND)=205.119 E(ANGL)=315.309 | | E(IMPR)=93.022 E(VDW )=41.805 E(CDIH)=65.020 E(NOE )=53.752 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1571.914 E(kin)=803.121 temperature=1001.609 | | Etotal =768.792 grad(E)=58.711 E(BOND)=208.442 E(ANGL)=352.787 | | E(IMPR)=86.721 E(VDW )=46.754 E(CDIH)=53.386 E(NOE )=20.702 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1596.457 E(kin)=778.656 temperature=971.096 | | Etotal =817.802 grad(E)=59.936 E(BOND)=227.959 E(ANGL)=365.518 | | E(IMPR)=95.547 E(VDW )=45.555 E(CDIH)=50.048 E(NOE )=33.175 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1532.226 E(kin)=815.231 temperature=1016.711 | | Etotal =716.995 grad(E)=56.035 E(BOND)=210.945 E(ANGL)=337.486 | | E(IMPR)=77.671 E(VDW )=41.139 E(CDIH)=39.003 E(NOE )=10.751 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1532.538 E(kin)=801.640 temperature=999.761 | | Etotal =730.898 grad(E)=57.010 E(BOND)=191.909 E(ANGL)=340.274 | | E(IMPR)=84.123 E(VDW )=42.323 E(CDIH)=37.597 E(NOE )=34.672 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1558.084 E(kin)=795.348 temperature=991.914 | | Etotal =762.736 grad(E)=57.905 E(BOND)=208.875 E(ANGL)=347.619 | | E(IMPR)=87.446 E(VDW )=46.187 E(CDIH)=38.012 E(NOE )=34.597 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1599.752 E(kin)=792.793 temperature=988.728 | | Etotal =806.958 grad(E)=58.885 E(BOND)=241.796 E(ANGL)=360.983 | | E(IMPR)=79.227 E(VDW )=43.887 E(CDIH)=45.006 E(NOE )=36.060 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1633.577 E(kin)=792.136 temperature=987.909 | | Etotal =841.440 grad(E)=59.485 E(BOND)=228.575 E(ANGL)=381.299 | | E(IMPR)=102.530 E(VDW )=44.757 E(CDIH)=36.703 E(NOE )=47.575 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1620.119 E(kin)=835.887 temperature=1042.472 | | Etotal =784.231 grad(E)=55.196 E(BOND)=200.466 E(ANGL)=373.863 | | E(IMPR)=82.153 E(VDW )=48.883 E(CDIH)=46.056 E(NOE )=32.811 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1566.193 E(kin)=786.216 temperature=980.525 | | Etotal =779.977 grad(E)=60.126 E(BOND)=224.823 E(ANGL)=356.822 | | E(IMPR)=71.342 E(VDW )=56.802 E(CDIH)=47.564 E(NOE )=22.624 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1556.508 E(kin)=832.786 temperature=1038.605 | | Etotal =723.722 grad(E)=54.998 E(BOND)=188.141 E(ANGL)=340.475 | | E(IMPR)=78.824 E(VDW )=64.686 E(CDIH)=32.118 E(NOE )=19.480 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1594.913 E(kin)=800.133 temperature=997.882 | | Etotal =794.780 grad(E)=60.817 E(BOND)=254.953 E(ANGL)=317.263 | | E(IMPR)=99.385 E(VDW )=67.484 E(CDIH)=37.799 E(NOE )=17.895 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1584.337 E(kin)=800.645 temperature=998.520 | | Etotal =783.692 grad(E)=58.830 E(BOND)=209.418 E(ANGL)=377.290 | | E(IMPR)=84.125 E(VDW )=63.638 E(CDIH)=34.304 E(NOE )=14.916 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1595.860 E(kin)=816.767 temperature=1018.627 | | Etotal =779.093 grad(E)=56.526 E(BOND)=194.997 E(ANGL)=386.710 | | E(IMPR)=79.136 E(VDW )=60.772 E(CDIH)=35.774 E(NOE )=21.704 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1606.518 E(kin)=840.096 temperature=1047.722 | | Etotal =766.422 grad(E)=57.001 E(BOND)=213.739 E(ANGL)=350.170 | | E(IMPR)=80.597 E(VDW )=60.760 E(CDIH)=48.077 E(NOE )=13.080 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1586.643 E(kin)=811.452 temperature=1011.999 | | Etotal =775.190 grad(E)=57.994 E(BOND)=195.096 E(ANGL)=378.418 | | E(IMPR)=77.597 E(VDW )=59.319 E(CDIH)=44.532 E(NOE )=20.228 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1598.872 E(kin)=782.418 temperature=975.789 | | Etotal =816.454 grad(E)=60.598 E(BOND)=245.233 E(ANGL)=366.827 | | E(IMPR)=91.894 E(VDW )=58.718 E(CDIH)=37.365 E(NOE )=16.417 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1566.568 E(kin)=816.642 temperature=1018.471 | | Etotal =749.926 grad(E)=57.512 E(BOND)=222.389 E(ANGL)=366.541 | | E(IMPR)=54.159 E(VDW )=57.885 E(CDIH)=35.278 E(NOE )=13.674 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1565.844 E(kin)=789.333 temperature=984.412 | | Etotal =776.511 grad(E)=61.162 E(BOND)=238.065 E(ANGL)=358.274 | | E(IMPR)=70.059 E(VDW )=55.500 E(CDIH)=35.145 E(NOE )=19.468 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1578.447 E(kin)=778.574 temperature=970.994 | | Etotal =799.873 grad(E)=59.761 E(BOND)=212.534 E(ANGL)=373.799 | | E(IMPR)=98.379 E(VDW )=53.097 E(CDIH)=37.245 E(NOE )=24.819 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1609.040 E(kin)=796.584 temperature=993.456 | | Etotal =812.455 grad(E)=60.208 E(BOND)=232.167 E(ANGL)=374.571 | | E(IMPR)=81.303 E(VDW )=54.691 E(CDIH)=41.190 E(NOE )=28.533 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1605.375 E(kin)=759.805 temperature=947.587 | | Etotal =845.570 grad(E)=61.171 E(BOND)=239.975 E(ANGL)=385.242 | | E(IMPR)=87.164 E(VDW )=50.284 E(CDIH)=53.586 E(NOE )=29.319 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1618.909 E(kin)=783.956 temperature=977.707 | | Etotal =834.953 grad(E)=58.804 E(BOND)=200.343 E(ANGL)=434.077 | | E(IMPR)=76.266 E(VDW )=44.865 E(CDIH)=64.463 E(NOE )=14.939 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1599.853 E(kin)=828.727 temperature=1033.542 | | Etotal =771.126 grad(E)=59.796 E(BOND)=220.658 E(ANGL)=377.494 | | E(IMPR)=69.601 E(VDW )=39.797 E(CDIH)=44.065 E(NOE )=19.512 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1608.534 E(kin)=807.283 temperature=1006.798 | | Etotal =801.251 grad(E)=60.629 E(BOND)=243.204 E(ANGL)=375.716 | | E(IMPR)=72.751 E(VDW )=36.817 E(CDIH)=41.199 E(NOE )=31.563 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1631.573 E(kin)=823.419 temperature=1026.923 | | Etotal =808.154 grad(E)=61.702 E(BOND)=230.826 E(ANGL)=379.209 | | E(IMPR)=84.749 E(VDW )=34.360 E(CDIH)=55.007 E(NOE )=24.003 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1581.647 E(kin)=788.116 temperature=982.894 | | Etotal =793.531 grad(E)=60.153 E(BOND)=234.672 E(ANGL)=363.533 | | E(IMPR)=75.225 E(VDW )=31.383 E(CDIH)=59.606 E(NOE )=29.113 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1591.140 E(kin)=827.090 temperature=1031.501 | | Etotal =764.050 grad(E)=58.437 E(BOND)=223.006 E(ANGL)=374.572 | | E(IMPR)=92.234 E(VDW )=25.929 E(CDIH)=41.447 E(NOE )=6.861 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1523.788 E(kin)=774.105 temperature=965.421 | | Etotal =749.683 grad(E)=58.032 E(BOND)=207.157 E(ANGL)=358.542 | | E(IMPR)=96.675 E(VDW )=25.277 E(CDIH)=35.472 E(NOE )=26.562 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1591.810 E(kin)=820.206 temperature=1022.915 | | Etotal =771.605 grad(E)=56.539 E(BOND)=201.138 E(ANGL)=390.246 | | E(IMPR)=91.474 E(VDW )=27.082 E(CDIH)=49.288 E(NOE )=12.377 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1584.294 E(kin)=810.640 temperature=1010.986 | | Etotal =773.654 grad(E)=58.888 E(BOND)=218.647 E(ANGL)=381.847 | | E(IMPR)=80.334 E(VDW )=29.594 E(CDIH)=43.009 E(NOE )=20.223 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1574.146 E(kin)=775.449 temperature=967.098 | | Etotal =798.697 grad(E)=60.151 E(BOND)=230.298 E(ANGL)=403.369 | | E(IMPR)=68.722 E(VDW )=30.579 E(CDIH)=35.662 E(NOE )=30.067 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1588.208 E(kin)=805.948 temperature=1005.134 | | Etotal =782.260 grad(E)=59.666 E(BOND)=233.745 E(ANGL)=358.956 | | E(IMPR)=98.492 E(VDW )=31.556 E(CDIH)=33.732 E(NOE )=25.779 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1553.260 E(kin)=813.818 temperature=1014.949 | | Etotal =739.441 grad(E)=58.546 E(BOND)=225.534 E(ANGL)=359.775 | | E(IMPR)=68.951 E(VDW )=31.383 E(CDIH)=36.507 E(NOE )=17.291 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1607.187 E(kin)=762.367 temperature=950.782 | | Etotal =844.820 grad(E)=61.560 E(BOND)=253.014 E(ANGL)=422.797 | | E(IMPR)=84.180 E(VDW )=33.241 E(CDIH)=41.572 E(NOE )=10.016 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1598.487 E(kin)=806.794 temperature=1006.188 | | Etotal =791.693 grad(E)=61.026 E(BOND)=242.863 E(ANGL)=372.453 | | E(IMPR)=82.224 E(VDW )=33.429 E(CDIH)=43.706 E(NOE )=17.018 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1582.219 E(kin)=824.853 temperature=1028.711 | | Etotal =757.366 grad(E)=61.947 E(BOND)=238.677 E(ANGL)=352.435 | | E(IMPR)=68.892 E(VDW )=36.205 E(CDIH)=31.654 E(NOE )=29.503 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1575.542 E(kin)=779.409 temperature=972.036 | | Etotal =796.133 grad(E)=62.299 E(BOND)=230.555 E(ANGL)=409.145 | | E(IMPR)=69.292 E(VDW )=39.047 E(CDIH)=25.944 E(NOE )=22.151 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1589.412 E(kin)=811.971 temperature=1012.645 | | Etotal =777.441 grad(E)=61.400 E(BOND)=234.203 E(ANGL)=385.432 | | E(IMPR)=62.081 E(VDW )=38.155 E(CDIH)=36.642 E(NOE )=20.928 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1594.290 E(kin)=816.399 temperature=1018.168 | | Etotal =777.890 grad(E)=58.697 E(BOND)=245.085 E(ANGL)=356.753 | | E(IMPR)=74.012 E(VDW )=39.321 E(CDIH)=37.603 E(NOE )=25.115 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1610.615 E(kin)=832.742 temperature=1038.549 | | Etotal =777.874 grad(E)=58.200 E(BOND)=205.547 E(ANGL)=380.549 | | E(IMPR)=98.692 E(VDW )=40.898 E(CDIH)=33.203 E(NOE )=18.984 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1554.813 E(kin)=793.020 temperature=989.010 | | Etotal =761.794 grad(E)=59.967 E(BOND)=229.319 E(ANGL)=380.938 | | E(IMPR)=68.888 E(VDW )=39.870 E(CDIH)=20.040 E(NOE )=22.739 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1564.556 E(kin)=771.401 temperature=962.048 | | Etotal =793.155 grad(E)=59.500 E(BOND)=225.620 E(ANGL)=411.760 | | E(IMPR)=66.412 E(VDW )=40.149 E(CDIH)=25.066 E(NOE )=24.149 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1600.019 E(kin)=829.365 temperature=1034.339 | | Etotal =770.654 grad(E)=60.114 E(BOND)=235.404 E(ANGL)=361.396 | | E(IMPR)=72.302 E(VDW )=40.411 E(CDIH)=34.676 E(NOE )=26.465 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1577.028 E(kin)=786.266 temperature=980.588 | | Etotal =790.762 grad(E)=62.220 E(BOND)=246.463 E(ANGL)=384.515 | | E(IMPR)=70.337 E(VDW )=35.498 E(CDIH)=29.040 E(NOE )=24.907 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1562.468 E(kin)=791.753 temperature=987.430 | | Etotal =770.716 grad(E)=61.085 E(BOND)=233.877 E(ANGL)=374.806 | | E(IMPR)=82.674 E(VDW )=32.148 E(CDIH)=29.951 E(NOE )=17.260 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1563.539 E(kin)=820.110 temperature=1022.796 | | Etotal =743.429 grad(E)=58.287 E(BOND)=221.401 E(ANGL)=347.508 | | E(IMPR)=85.421 E(VDW )=31.338 E(CDIH)=31.122 E(NOE )=26.640 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1603.236 E(kin)=839.468 temperature=1046.938 | | Etotal =763.768 grad(E)=60.685 E(BOND)=215.789 E(ANGL)=387.192 | | E(IMPR)=69.520 E(VDW )=32.999 E(CDIH)=38.613 E(NOE )=19.653 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1590.860 E(kin)=788.253 temperature=983.066 | | Etotal =802.606 grad(E)=64.181 E(BOND)=270.964 E(ANGL)=368.296 | | E(IMPR)=75.840 E(VDW )=34.289 E(CDIH)=25.091 E(NOE )=28.127 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1596.271 E(kin)=766.380 temperature=955.787 | | Etotal =829.890 grad(E)=62.028 E(BOND)=236.403 E(ANGL)=402.811 | | E(IMPR)=98.019 E(VDW )=34.164 E(CDIH)=31.729 E(NOE )=26.764 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1589.572 E(kin)=768.446 temperature=958.364 | | Etotal =821.126 grad(E)=64.573 E(BOND)=267.849 E(ANGL)=405.575 | | E(IMPR)=66.797 E(VDW )=32.738 E(CDIH)=34.064 E(NOE )=14.103 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1586.856 E(kin)=803.102 temperature=1001.585 | | Etotal =783.754 grad(E)=59.306 E(BOND)=214.569 E(ANGL)=390.706 | | E(IMPR)=80.985 E(VDW )=32.558 E(CDIH)=42.784 E(NOE )=22.151 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1590.532 E(kin)=812.644 temperature=1013.485 | | Etotal =777.888 grad(E)=62.548 E(BOND)=250.356 E(ANGL)=357.092 | | E(IMPR)=66.721 E(VDW )=27.576 E(CDIH)=43.142 E(NOE )=33.001 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1587.042 E(kin)=819.104 temperature=1021.541 | | Etotal =767.938 grad(E)=59.204 E(BOND)=229.262 E(ANGL)=389.656 | | E(IMPR)=73.160 E(VDW )=27.070 E(CDIH)=32.944 E(NOE )=15.847 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1563.550 E(kin)=825.040 temperature=1028.944 | | Etotal =738.510 grad(E)=61.483 E(BOND)=239.197 E(ANGL)=358.708 | | E(IMPR)=72.919 E(VDW )=25.969 E(CDIH)=22.505 E(NOE )=19.212 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1552.748 E(kin)=777.052 temperature=969.097 | | Etotal =775.696 grad(E)=60.212 E(BOND)=232.521 E(ANGL)=369.313 | | E(IMPR)=91.518 E(VDW )=25.288 E(CDIH)=19.061 E(NOE )=37.995 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1582.999 E(kin)=795.924 temperature=992.633 | | Etotal =787.074 grad(E)=61.175 E(BOND)=244.100 E(ANGL)=392.054 | | E(IMPR)=77.344 E(VDW )=22.662 E(CDIH)=25.941 E(NOE )=24.973 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1558.140 E(kin)=806.581 temperature=1005.923 | | Etotal =751.559 grad(E)=59.510 E(BOND)=219.119 E(ANGL)=369.879 | | E(IMPR)=92.612 E(VDW )=18.491 E(CDIH)=34.261 E(NOE )=17.198 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1537.139 E(kin)=810.187 temperature=1010.421 | | Etotal =726.951 grad(E)=58.886 E(BOND)=212.401 E(ANGL)=376.218 | | E(IMPR)=89.059 E(VDW )=15.878 E(CDIH)=22.838 E(NOE )=10.557 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1561.964 E(kin)=819.697 temperature=1022.281 | | Etotal =742.266 grad(E)=58.914 E(BOND)=215.712 E(ANGL)=373.482 | | E(IMPR)=81.892 E(VDW )=16.647 E(CDIH)=28.309 E(NOE )=26.224 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1566.698 E(kin)=829.110 temperature=1034.020 | | Etotal =737.588 grad(E)=61.529 E(BOND)=224.269 E(ANGL)=363.066 | | E(IMPR)=85.535 E(VDW )=16.302 E(CDIH)=17.310 E(NOE )=31.104 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1551.105 E(kin)=789.079 temperature=984.096 | | Etotal =762.026 grad(E)=61.417 E(BOND)=224.924 E(ANGL)=400.769 | | E(IMPR)=82.827 E(VDW )=16.382 E(CDIH)=20.418 E(NOE )=16.707 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1546.493 E(kin)=803.947 temperature=1002.638 | | Etotal =742.547 grad(E)=59.195 E(BOND)=221.925 E(ANGL)=381.436 | | E(IMPR)=69.306 E(VDW )=18.412 E(CDIH)=22.841 E(NOE )=28.626 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1552.770 E(kin)=850.144 temperature=1060.253 | | Etotal =702.626 grad(E)=58.366 E(BOND)=220.354 E(ANGL)=357.480 | | E(IMPR)=59.411 E(VDW )=17.958 E(CDIH)=24.103 E(NOE )=23.320 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1588.329 E(kin)=820.685 temperature=1023.512 | | Etotal =767.644 grad(E)=60.945 E(BOND)=226.734 E(ANGL)=397.353 | | E(IMPR)=73.349 E(VDW )=18.825 E(CDIH)=22.584 E(NOE )=28.798 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1572.560 E(kin)=805.282 temperature=1004.303 | | Etotal =767.279 grad(E)=64.076 E(BOND)=253.332 E(ANGL)=349.951 | | E(IMPR)=83.723 E(VDW )=18.138 E(CDIH)=17.798 E(NOE )=44.336 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1579.352 E(kin)=766.797 temperature=956.307 | | Etotal =812.556 grad(E)=64.515 E(BOND)=249.243 E(ANGL)=413.259 | | E(IMPR)=85.773 E(VDW )=16.077 E(CDIH)=15.415 E(NOE )=32.789 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1581.523 E(kin)=825.990 temperature=1030.128 | | Etotal =755.533 grad(E)=62.262 E(BOND)=233.937 E(ANGL)=377.016 | | E(IMPR)=86.428 E(VDW )=15.274 E(CDIH)=19.563 E(NOE )=23.315 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1538.056 E(kin)=821.802 temperature=1024.907 | | Etotal =716.254 grad(E)=60.407 E(BOND)=241.761 E(ANGL)=338.430 | | E(IMPR)=78.125 E(VDW )=16.789 E(CDIH)=23.403 E(NOE )=17.746 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1521.623 E(kin)=799.302 temperature=996.845 | | Etotal =722.321 grad(E)=59.865 E(BOND)=227.272 E(ANGL)=349.503 | | E(IMPR)=71.398 E(VDW )=18.054 E(CDIH)=27.644 E(NOE )=28.451 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1555.651 E(kin)=811.610 temperature=1012.195 | | Etotal =744.041 grad(E)=60.789 E(BOND)=230.544 E(ANGL)=364.477 | | E(IMPR)=72.396 E(VDW )=21.828 E(CDIH)=32.949 E(NOE )=21.847 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1565.618 E(kin)=766.146 temperature=955.495 | | Etotal =799.472 grad(E)=63.978 E(BOND)=251.106 E(ANGL)=410.167 | | E(IMPR)=65.113 E(VDW )=24.394 E(CDIH)=21.689 E(NOE )=27.003 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1590.407 E(kin)=783.385 temperature=976.994 | | Etotal =807.023 grad(E)=63.826 E(BOND)=276.657 E(ANGL)=387.108 | | E(IMPR)=69.330 E(VDW )=25.580 E(CDIH)=18.859 E(NOE )=29.490 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1580.014 E(kin)=809.794 temperature=1009.930 | | Etotal =770.219 grad(E)=63.922 E(BOND)=241.378 E(ANGL)=389.615 | | E(IMPR)=62.307 E(VDW )=26.295 E(CDIH)=21.022 E(NOE )=29.602 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1600.090 E(kin)=833.155 temperature=1039.065 | | Etotal =766.935 grad(E)=61.349 E(BOND)=256.367 E(ANGL)=358.370 | | E(IMPR)=79.981 E(VDW )=25.704 E(CDIH)=23.528 E(NOE )=22.985 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1600.952 E(kin)=825.576 temperature=1029.612 | | Etotal =775.376 grad(E)=61.440 E(BOND)=236.720 E(ANGL)=367.378 | | E(IMPR)=76.831 E(VDW )=26.403 E(CDIH)=33.272 E(NOE )=34.772 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1617.539 E(kin)=753.507 temperature=939.732 | | Etotal =864.032 grad(E)=65.943 E(BOND)=265.979 E(ANGL)=419.672 | | E(IMPR)=87.305 E(VDW )=28.136 E(CDIH)=34.688 E(NOE )=28.253 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1593.046 E(kin)=800.897 temperature=998.834 | | Etotal =792.150 grad(E)=62.157 E(BOND)=218.576 E(ANGL)=394.518 | | E(IMPR)=96.779 E(VDW )=28.296 E(CDIH)=27.088 E(NOE )=26.892 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1572.240 E(kin)=782.671 temperature=976.104 | | Etotal =789.569 grad(E)=64.365 E(BOND)=269.049 E(ANGL)=364.206 | | E(IMPR)=74.588 E(VDW )=26.569 E(CDIH)=21.358 E(NOE )=33.798 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1580.303 E(kin)=808.182 temperature=1007.919 | | Etotal =772.122 grad(E)=62.448 E(BOND)=247.718 E(ANGL)=379.074 | | E(IMPR)=77.973 E(VDW )=26.588 E(CDIH)=24.185 E(NOE )=16.584 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1570.728 E(kin)=782.014 temperature=975.284 | | Etotal =788.714 grad(E)=61.179 E(BOND)=258.891 E(ANGL)=377.819 | | E(IMPR)=73.976 E(VDW )=24.663 E(CDIH)=27.230 E(NOE )=26.135 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1601.980 E(kin)=799.220 temperature=996.743 | | Etotal =802.760 grad(E)=61.815 E(BOND)=262.749 E(ANGL)=393.905 | | E(IMPR)=75.322 E(VDW )=23.658 E(CDIH)=27.917 E(NOE )=19.208 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1582.923 E(kin)=836.492 temperature=1043.227 | | Etotal =746.431 grad(E)=63.064 E(BOND)=244.918 E(ANGL)=368.490 | | E(IMPR)=65.253 E(VDW )=17.794 E(CDIH)=26.844 E(NOE )=23.132 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1602.106 E(kin)=779.007 temperature=971.534 | | Etotal =823.099 grad(E)=61.773 E(BOND)=259.154 E(ANGL)=403.073 | | E(IMPR)=94.448 E(VDW )=16.803 E(CDIH)=21.568 E(NOE )=28.053 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1600.062 E(kin)=757.032 temperature=944.128 | | Etotal =843.031 grad(E)=63.917 E(BOND)=252.482 E(ANGL)=447.777 | | E(IMPR)=70.866 E(VDW )=16.065 E(CDIH)=22.154 E(NOE )=33.687 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1589.192 E(kin)=797.888 temperature=995.081 | | Etotal =791.304 grad(E)=65.195 E(BOND)=254.479 E(ANGL)=399.292 | | E(IMPR)=70.379 E(VDW )=15.649 E(CDIH)=18.093 E(NOE )=33.412 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1571.003 E(kin)=800.024 temperature=997.745 | | Etotal =770.979 grad(E)=63.790 E(BOND)=253.160 E(ANGL)=369.963 | | E(IMPR)=87.271 E(VDW )=16.478 E(CDIH)=16.632 E(NOE )=27.476 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1539.110 E(kin)=808.144 temperature=1007.872 | | Etotal =730.967 grad(E)=62.794 E(BOND)=260.030 E(ANGL)=349.648 | | E(IMPR)=66.995 E(VDW )=18.080 E(CDIH)=19.200 E(NOE )=17.013 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1590.859 E(kin)=795.521 temperature=992.130 | | Etotal =795.338 grad(E)=63.774 E(BOND)=256.171 E(ANGL)=392.002 | | E(IMPR)=88.748 E(VDW )=18.321 E(CDIH)=27.784 E(NOE )=12.311 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1582.049 E(kin)=773.513 temperature=964.683 | | Etotal =808.536 grad(E)=67.048 E(BOND)=264.324 E(ANGL)=389.488 | | E(IMPR)=85.705 E(VDW )=18.348 E(CDIH)=25.362 E(NOE )=25.310 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1571.764 E(kin)=820.137 temperature=1022.830 | | Etotal =751.627 grad(E)=62.517 E(BOND)=241.723 E(ANGL)=371.501 | | E(IMPR)=77.072 E(VDW )=18.135 E(CDIH)=26.752 E(NOE )=16.444 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1576.296 E(kin)=779.273 temperature=971.866 | | Etotal =797.023 grad(E)=64.011 E(BOND)=270.128 E(ANGL)=377.782 | | E(IMPR)=77.557 E(VDW )=16.227 E(CDIH)=23.341 E(NOE )=31.988 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1558.143 E(kin)=829.069 temperature=1033.969 | | Etotal =729.074 grad(E)=61.451 E(BOND)=226.191 E(ANGL)=345.959 | | E(IMPR)=98.938 E(VDW )=17.218 E(CDIH)=19.933 E(NOE )=20.833 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1595.542 E(kin)=838.169 temperature=1045.318 | | Etotal =757.373 grad(E)=62.951 E(BOND)=230.467 E(ANGL)=363.860 | | E(IMPR)=101.975 E(VDW )=16.905 E(CDIH)=23.453 E(NOE )=20.713 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1580.835 E(kin)=792.553 temperature=988.429 | | Etotal =788.282 grad(E)=63.936 E(BOND)=254.693 E(ANGL)=388.191 | | E(IMPR)=87.078 E(VDW )=17.652 E(CDIH)=24.426 E(NOE )=16.242 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1589.836 E(kin)=793.486 temperature=989.592 | | Etotal =796.350 grad(E)=65.194 E(BOND)=262.372 E(ANGL)=393.845 | | E(IMPR)=83.447 E(VDW )=18.995 E(CDIH)=20.381 E(NOE )=17.309 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1586.704 E(kin)=780.328 temperature=973.182 | | Etotal =806.376 grad(E)=65.184 E(BOND)=261.132 E(ANGL)=399.863 | | E(IMPR)=90.039 E(VDW )=18.680 E(CDIH)=22.647 E(NOE )=14.015 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1560.845 E(kin)=790.977 temperature=986.463 | | Etotal =769.868 grad(E)=64.653 E(BOND)=274.172 E(ANGL)=384.528 | | E(IMPR)=61.651 E(VDW )=19.575 E(CDIH)=24.441 E(NOE )=5.501 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1557.614 E(kin)=796.067 temperature=992.810 | | Etotal =761.547 grad(E)=64.083 E(BOND)=240.275 E(ANGL)=397.792 | | E(IMPR)=77.715 E(VDW )=20.567 E(CDIH)=15.043 E(NOE )=10.155 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1580.805 E(kin)=778.927 temperature=971.435 | | Etotal =801.878 grad(E)=67.956 E(BOND)=289.226 E(ANGL)=382.240 | | E(IMPR)=74.953 E(VDW )=21.237 E(CDIH)=17.907 E(NOE )=16.316 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1581.965 E(kin)=812.732 temperature=1013.594 | | Etotal =769.233 grad(E)=65.413 E(BOND)=282.972 E(ANGL)=357.380 | | E(IMPR)=69.511 E(VDW )=23.105 E(CDIH)=22.652 E(NOE )=13.613 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1576.817 E(kin)=782.914 temperature=976.407 | | Etotal =793.903 grad(E)=65.246 E(BOND)=264.841 E(ANGL)=384.395 | | E(IMPR)=71.713 E(VDW )=23.782 E(CDIH)=20.949 E(NOE )=28.224 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1578.899 E(kin)=823.363 temperature=1026.852 | | Etotal =755.536 grad(E)=62.236 E(BOND)=243.575 E(ANGL)=365.964 | | E(IMPR)=81.921 E(VDW )=23.759 E(CDIH)=25.325 E(NOE )=14.991 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1575.120 E(kin)=787.686 temperature=982.358 | | Etotal =787.434 grad(E)=65.165 E(BOND)=255.401 E(ANGL)=395.080 | | E(IMPR)=57.322 E(VDW )=22.732 E(CDIH)=17.718 E(NOE )=39.181 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1560.340 E(kin)=779.567 temperature=972.233 | | Etotal =780.773 grad(E)=62.899 E(BOND)=220.584 E(ANGL)=412.258 | | E(IMPR)=86.969 E(VDW )=22.958 E(CDIH)=17.740 E(NOE )=20.264 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1573.703 E(kin)=770.717 temperature=961.196 | | Etotal =802.986 grad(E)=67.649 E(BOND)=275.887 E(ANGL)=374.364 | | E(IMPR)=98.084 E(VDW )=22.538 E(CDIH)=14.987 E(NOE )=17.126 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1585.400 E(kin)=766.339 temperature=955.736 | | Etotal =819.061 grad(E)=66.257 E(BOND)=280.294 E(ANGL)=368.220 | | E(IMPR)=93.136 E(VDW )=23.616 E(CDIH)=28.943 E(NOE )=24.852 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1607.698 E(kin)=784.604 temperature=978.514 | | Etotal =823.095 grad(E)=65.232 E(BOND)=230.964 E(ANGL)=423.311 | | E(IMPR)=97.005 E(VDW )=23.056 E(CDIH)=25.547 E(NOE )=23.211 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1589.269 E(kin)=772.026 temperature=962.828 | | Etotal =817.243 grad(E)=66.850 E(BOND)=250.954 E(ANGL)=401.486 | | E(IMPR)=102.978 E(VDW )=21.697 E(CDIH)=27.794 E(NOE )=12.334 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1573.932 E(kin)=788.823 temperature=983.776 | | Etotal =785.109 grad(E)=63.861 E(BOND)=272.694 E(ANGL)=363.627 | | E(IMPR)=83.635 E(VDW )=19.732 E(CDIH)=30.870 E(NOE )=14.551 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1565.360 E(kin)=818.164 temperature=1020.369 | | Etotal =747.196 grad(E)=62.157 E(BOND)=258.512 E(ANGL)=349.490 | | E(IMPR)=72.930 E(VDW )=18.666 E(CDIH)=27.854 E(NOE )=19.745 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1584.501 E(kin)=820.623 temperature=1023.436 | | Etotal =763.878 grad(E)=63.872 E(BOND)=280.139 E(ANGL)=335.758 | | E(IMPR)=77.727 E(VDW )=19.057 E(CDIH)=25.252 E(NOE )=25.945 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1589.234 E(kin)=775.655 temperature=967.355 | | Etotal =813.578 grad(E)=66.889 E(BOND)=276.162 E(ANGL)=352.175 | | E(IMPR)=93.754 E(VDW )=20.477 E(CDIH)=32.619 E(NOE )=38.392 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1612.605 E(kin)=766.317 temperature=955.709 | | Etotal =846.288 grad(E)=66.951 E(BOND)=285.287 E(ANGL)=388.445 | | E(IMPR)=82.920 E(VDW )=22.554 E(CDIH)=38.249 E(NOE )=28.832 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1574.277 E(kin)=782.060 temperature=975.342 | | Etotal =792.216 grad(E)=64.232 E(BOND)=257.917 E(ANGL)=378.677 | | E(IMPR)=92.912 E(VDW )=21.511 E(CDIH)=21.709 E(NOE )=19.492 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1583.229 E(kin)=820.488 temperature=1023.267 | | Etotal =762.741 grad(E)=65.223 E(BOND)=254.990 E(ANGL)=378.340 | | E(IMPR)=72.713 E(VDW )=21.261 E(CDIH)=20.727 E(NOE )=14.710 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1594.246 E(kin)=784.905 temperature=978.890 | | Etotal =809.342 grad(E)=64.841 E(BOND)=274.703 E(ANGL)=383.847 | | E(IMPR)=88.373 E(VDW )=20.727 E(CDIH)=21.630 E(NOE )=20.062 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1571.032 E(kin)=831.499 temperature=1036.999 | | Etotal =739.533 grad(E)=61.964 E(BOND)=251.152 E(ANGL)=360.338 | | E(IMPR)=68.628 E(VDW )=18.562 E(CDIH)=19.073 E(NOE )=21.780 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1575.072 E(kin)=824.338 temperature=1028.069 | | Etotal =750.734 grad(E)=64.553 E(BOND)=248.521 E(ANGL)=376.376 | | E(IMPR)=63.892 E(VDW )=17.678 E(CDIH)=19.610 E(NOE )=24.657 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1585.607 E(kin)=805.995 temperature=1005.193 | | Etotal =779.611 grad(E)=65.854 E(BOND)=250.655 E(ANGL)=390.262 | | E(IMPR)=71.868 E(VDW )=19.222 E(CDIH)=28.005 E(NOE )=19.599 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1594.692 E(kin)=802.558 temperature=1000.906 | | Etotal =792.134 grad(E)=63.354 E(BOND)=223.966 E(ANGL)=406.719 | | E(IMPR)=86.479 E(VDW )=20.802 E(CDIH)=29.049 E(NOE )=25.120 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1592.122 E(kin)=781.129 temperature=974.181 | | Etotal =810.993 grad(E)=67.484 E(BOND)=275.246 E(ANGL)=391.974 | | E(IMPR)=85.378 E(VDW )=19.645 E(CDIH)=19.798 E(NOE )=18.952 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1600.122 E(kin)=792.119 temperature=987.887 | | Etotal =808.003 grad(E)=65.917 E(BOND)=290.772 E(ANGL)=367.941 | | E(IMPR)=89.812 E(VDW )=18.987 E(CDIH)=13.833 E(NOE )=26.658 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1578.003 E(kin)=783.582 temperature=977.240 | | Etotal =794.421 grad(E)=65.813 E(BOND)=294.537 E(ANGL)=359.445 | | E(IMPR)=71.246 E(VDW )=20.486 E(CDIH)=19.581 E(NOE )=29.127 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1608.859 E(kin)=824.613 temperature=1028.411 | | Etotal =784.246 grad(E)=67.111 E(BOND)=249.122 E(ANGL)=378.305 | | E(IMPR)=75.355 E(VDW )=21.764 E(CDIH)=32.329 E(NOE )=27.372 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1629.723 E(kin)=814.360 temperature=1015.625 | | Etotal =815.363 grad(E)=67.682 E(BOND)=263.330 E(ANGL)=403.779 | | E(IMPR)=85.506 E(VDW )=23.039 E(CDIH)=21.738 E(NOE )=17.971 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1603.963 E(kin)=803.628 temperature=1002.241 | | Etotal =800.334 grad(E)=67.688 E(BOND)=285.928 E(ANGL)=389.173 | | E(IMPR)=69.162 E(VDW )=24.135 E(CDIH)=14.973 E(NOE )=16.962 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1608.972 E(kin)=806.044 temperature=1005.254 | | Etotal =802.928 grad(E)=65.846 E(BOND)=278.451 E(ANGL)=379.530 | | E(IMPR)=78.707 E(VDW )=25.233 E(CDIH)=28.208 E(NOE )=12.799 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1599.647 E(kin)=811.336 temperature=1011.854 | | Etotal =788.311 grad(E)=68.454 E(BOND)=283.904 E(ANGL)=349.110 | | E(IMPR)=74.549 E(VDW )=24.129 E(CDIH)=29.581 E(NOE )=27.038 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1618.309 E(kin)=765.455 temperature=954.633 | | Etotal =852.854 grad(E)=69.146 E(BOND)=284.653 E(ANGL)=413.090 | | E(IMPR)=77.823 E(VDW )=22.616 E(CDIH)=27.941 E(NOE )=26.731 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1584.746 E(kin)=797.688 temperature=994.832 | | Etotal =787.059 grad(E)=69.178 E(BOND)=271.226 E(ANGL)=377.997 | | E(IMPR)=70.573 E(VDW )=21.143 E(CDIH)=16.240 E(NOE )=29.879 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1582.865 E(kin)=804.722 temperature=1003.605 | | Etotal =778.143 grad(E)=69.756 E(BOND)=294.049 E(ANGL)=349.152 | | E(IMPR)=75.923 E(VDW )=19.771 E(CDIH)=13.594 E(NOE )=25.655 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1590.244 E(kin)=794.961 temperature=991.431 | | Etotal =795.283 grad(E)=65.259 E(BOND)=247.716 E(ANGL)=388.944 | | E(IMPR)=95.571 E(VDW )=20.411 E(CDIH)=12.849 E(NOE )=29.792 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1592.586 E(kin)=858.197 temperature=1070.296 | | Etotal =734.389 grad(E)=62.478 E(BOND)=262.846 E(ANGL)=333.944 | | E(IMPR)=80.833 E(VDW )=20.014 E(CDIH)=25.875 E(NOE )=10.877 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1601.848 E(kin)=798.492 temperature=995.835 | | Etotal =803.356 grad(E)=66.433 E(BOND)=255.252 E(ANGL)=418.736 | | E(IMPR)=77.130 E(VDW )=20.102 E(CDIH)=21.380 E(NOE )=10.756 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1561.824 E(kin)=813.149 temperature=1014.114 | | Etotal =748.675 grad(E)=64.571 E(BOND)=254.281 E(ANGL)=364.536 | | E(IMPR)=80.264 E(VDW )=18.213 E(CDIH)=13.790 E(NOE )=17.592 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1571.236 E(kin)=812.045 temperature=1012.737 | | Etotal =759.192 grad(E)=65.166 E(BOND)=281.847 E(ANGL)=363.775 | | E(IMPR)=68.926 E(VDW )=16.185 E(CDIH)=16.471 E(NOE )=11.987 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1577.699 E(kin)=755.281 temperature=941.944 | | Etotal =822.418 grad(E)=66.986 E(BOND)=272.442 E(ANGL)=420.349 | | E(IMPR)=62.789 E(VDW )=15.914 E(CDIH)=27.125 E(NOE )=23.800 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1566.028 E(kin)=849.397 temperature=1059.321 | | Etotal =716.631 grad(E)=62.421 E(BOND)=243.422 E(ANGL)=350.706 | | E(IMPR)=69.123 E(VDW )=15.654 E(CDIH)=27.927 E(NOE )=9.800 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1572.864 E(kin)=816.951 temperature=1018.856 | | Etotal =755.913 grad(E)=63.399 E(BOND)=270.037 E(ANGL)=370.651 | | E(IMPR)=52.570 E(VDW )=13.998 E(CDIH)=27.435 E(NOE )=21.222 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1580.438 E(kin)=799.366 temperature=996.925 | | Etotal =781.071 grad(E)=66.535 E(BOND)=265.138 E(ANGL)=362.923 | | E(IMPR)=87.859 E(VDW )=13.313 E(CDIH)=22.685 E(NOE )=29.153 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1585.015 E(kin)=877.082 temperature=1093.848 | | Etotal =707.933 grad(E)=61.920 E(BOND)=217.002 E(ANGL)=364.524 | | E(IMPR)=67.151 E(VDW )=14.145 E(CDIH)=24.263 E(NOE )=20.848 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1597.362 E(kin)=828.019 temperature=1032.659 | | Etotal =769.343 grad(E)=64.964 E(BOND)=255.883 E(ANGL)=380.312 | | E(IMPR)=57.902 E(VDW )=14.601 E(CDIH)=39.958 E(NOE )=20.687 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1598.777 E(kin)=815.494 temperature=1017.039 | | Etotal =783.283 grad(E)=64.440 E(BOND)=265.997 E(ANGL)=409.799 | | E(IMPR)=47.189 E(VDW )=14.820 E(CDIH)=27.993 E(NOE )=17.485 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1593.002 E(kin)=808.797 temperature=1008.687 | | Etotal =784.206 grad(E)=67.751 E(BOND)=288.523 E(ANGL)=371.021 | | E(IMPR)=70.474 E(VDW )=14.523 E(CDIH)=20.008 E(NOE )=19.656 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1583.325 E(kin)=826.722 temperature=1031.042 | | Etotal =756.603 grad(E)=63.994 E(BOND)=239.724 E(ANGL)=387.245 | | E(IMPR)=73.303 E(VDW )=16.197 E(CDIH)=21.324 E(NOE )=18.811 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1580.815 E(kin)=836.076 temperature=1042.708 | | Etotal =744.739 grad(E)=64.290 E(BOND)=247.657 E(ANGL)=367.298 | | E(IMPR)=70.600 E(VDW )=17.335 E(CDIH)=17.880 E(NOE )=23.970 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1598.050 E(kin)=747.820 temperature=932.640 | | Etotal =850.230 grad(E)=68.074 E(BOND)=260.331 E(ANGL)=451.658 | | E(IMPR)=85.935 E(VDW )=19.920 E(CDIH)=16.828 E(NOE )=15.558 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1597.310 E(kin)=778.069 temperature=970.364 | | Etotal =819.242 grad(E)=69.498 E(BOND)=328.227 E(ANGL)=359.705 | | E(IMPR)=78.615 E(VDW )=20.147 E(CDIH)=20.216 E(NOE )=12.332 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1565.102 E(kin)=808.891 temperature=1008.804 | | Etotal =756.212 grad(E)=68.153 E(BOND)=302.918 E(ANGL)=320.642 | | E(IMPR)=76.195 E(VDW )=18.535 E(CDIH)=13.174 E(NOE )=24.748 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1575.750 E(kin)=809.738 temperature=1009.860 | | Etotal =766.012 grad(E)=65.547 E(BOND)=288.508 E(ANGL)=348.011 | | E(IMPR)=83.871 E(VDW )=18.154 E(CDIH)=18.700 E(NOE )=8.768 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1583.656 E(kin)=755.265 temperature=941.925 | | Etotal =828.391 grad(E)=69.108 E(BOND)=309.974 E(ANGL)=375.248 | | E(IMPR)=83.790 E(VDW )=18.415 E(CDIH)=26.075 E(NOE )=14.890 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1594.565 E(kin)=836.984 temperature=1043.841 | | Etotal =757.581 grad(E)=65.905 E(BOND)=235.343 E(ANGL)=386.001 | | E(IMPR)=76.880 E(VDW )=19.264 E(CDIH)=22.576 E(NOE )=17.518 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1602.737 E(kin)=756.137 temperature=943.012 | | Etotal =846.599 grad(E)=69.556 E(BOND)=275.823 E(ANGL)=434.907 | | E(IMPR)=84.934 E(VDW )=18.033 E(CDIH)=18.986 E(NOE )=13.917 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1618.226 E(kin)=772.371 temperature=963.258 | | Etotal =845.855 grad(E)=67.128 E(BOND)=272.708 E(ANGL)=410.578 | | E(IMPR)=94.754 E(VDW )=20.405 E(CDIH)=31.607 E(NOE )=15.803 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1598.422 E(kin)=831.847 temperature=1037.434 | | Etotal =766.575 grad(E)=66.325 E(BOND)=249.133 E(ANGL)=380.382 | | E(IMPR)=79.622 E(VDW )=19.670 E(CDIH)=28.158 E(NOE )=9.610 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1577.759 E(kin)=838.305 temperature=1045.488 | | Etotal =739.453 grad(E)=65.754 E(BOND)=249.748 E(ANGL)=351.022 | | E(IMPR)=66.529 E(VDW )=20.021 E(CDIH)=25.421 E(NOE )=26.712 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1572.905 E(kin)=783.165 temperature=976.720 | | Etotal =789.740 grad(E)=69.791 E(BOND)=278.575 E(ANGL)=374.800 | | E(IMPR)=69.853 E(VDW )=19.576 E(CDIH)=20.539 E(NOE )=26.396 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1586.635 E(kin)=806.263 temperature=1005.527 | | Etotal =780.372 grad(E)=66.072 E(BOND)=271.033 E(ANGL)=344.186 | | E(IMPR)=85.121 E(VDW )=21.012 E(CDIH)=26.261 E(NOE )=32.758 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1586.887 E(kin)=784.662 temperature=978.587 | | Etotal =802.226 grad(E)=70.677 E(BOND)=250.261 E(ANGL)=414.162 | | E(IMPR)=71.264 E(VDW )=20.470 E(CDIH)=24.920 E(NOE )=21.150 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1593.142 E(kin)=780.483 temperature=973.375 | | Etotal =812.659 grad(E)=69.692 E(BOND)=274.168 E(ANGL)=387.553 | | E(IMPR)=84.045 E(VDW )=18.835 E(CDIH)=34.404 E(NOE )=13.654 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1605.033 E(kin)=795.404 temperature=991.984 | | Etotal =809.629 grad(E)=69.048 E(BOND)=290.517 E(ANGL)=367.974 | | E(IMPR)=87.098 E(VDW )=19.012 E(CDIH)=26.075 E(NOE )=18.953 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1613.923 E(kin)=783.659 temperature=977.336 | | Etotal =830.264 grad(E)=69.883 E(BOND)=313.649 E(ANGL)=357.440 | | E(IMPR)=77.046 E(VDW )=19.372 E(CDIH)=24.102 E(NOE )=38.655 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1598.518 E(kin)=847.277 temperature=1056.677 | | Etotal =751.240 grad(E)=67.195 E(BOND)=256.565 E(ANGL)=364.797 | | E(IMPR)=69.248 E(VDW )=19.395 E(CDIH)=19.894 E(NOE )=21.341 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1571.952 E(kin)=734.158 temperature=915.601 | | Etotal =837.794 grad(E)=68.835 E(BOND)=293.598 E(ANGL)=410.680 | | E(IMPR)=72.057 E(VDW )=17.996 E(CDIH)=22.805 E(NOE )=20.658 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1587.993 E(kin)=805.525 temperature=1004.607 | | Etotal =782.467 grad(E)=70.957 E(BOND)=324.966 E(ANGL)=331.624 | | E(IMPR)=64.788 E(VDW )=18.066 E(CDIH)=22.134 E(NOE )=20.891 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1594.585 E(kin)=809.256 temperature=1009.259 | | Etotal =785.330 grad(E)=65.144 E(BOND)=256.282 E(ANGL)=393.951 | | E(IMPR)=65.951 E(VDW )=18.113 E(CDIH)=22.118 E(NOE )=28.915 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1572.676 E(kin)=793.565 temperature=989.690 | | Etotal =779.112 grad(E)=70.287 E(BOND)=311.334 E(ANGL)=328.858 | | E(IMPR)=67.525 E(VDW )=16.707 E(CDIH)=26.002 E(NOE )=28.685 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1562.083 E(kin)=842.317 temperature=1050.491 | | Etotal =719.766 grad(E)=65.225 E(BOND)=228.634 E(ANGL)=374.522 | | E(IMPR)=66.908 E(VDW )=18.611 E(CDIH)=15.060 E(NOE )=16.032 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1564.730 E(kin)=767.032 temperature=956.600 | | Etotal =797.698 grad(E)=69.666 E(BOND)=280.984 E(ANGL)=391.018 | | E(IMPR)=74.235 E(VDW )=18.101 E(CDIH)=16.722 E(NOE )=16.638 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1609.931 E(kin)=817.401 temperature=1019.417 | | Etotal =792.531 grad(E)=67.593 E(BOND)=262.750 E(ANGL)=424.571 | | E(IMPR)=56.174 E(VDW )=20.549 E(CDIH)=17.838 E(NOE )=10.649 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1596.552 E(kin)=774.647 temperature=966.097 | | Etotal =821.905 grad(E)=70.595 E(BOND)=318.410 E(ANGL)=383.559 | | E(IMPR)=67.975 E(VDW )=21.246 E(CDIH)=18.819 E(NOE )=11.896 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1589.032 E(kin)=807.051 temperature=1006.509 | | Etotal =781.982 grad(E)=64.361 E(BOND)=273.902 E(ANGL)=351.306 | | E(IMPR)=77.904 E(VDW )=22.081 E(CDIH)=28.731 E(NOE )=28.058 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1597.991 E(kin)=758.339 temperature=945.758 | | Etotal =839.653 grad(E)=67.988 E(BOND)=288.341 E(ANGL)=385.682 | | E(IMPR)=87.343 E(VDW )=22.845 E(CDIH)=26.472 E(NOE )=28.970 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1599.526 E(kin)=816.870 temperature=1018.755 | | Etotal =782.655 grad(E)=68.884 E(BOND)=283.964 E(ANGL)=361.218 | | E(IMPR)=67.845 E(VDW )=22.977 E(CDIH)=28.674 E(NOE )=17.978 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1593.614 E(kin)=779.668 temperature=972.359 | | Etotal =813.946 grad(E)=68.192 E(BOND)=267.582 E(ANGL)=380.474 | | E(IMPR)=91.324 E(VDW )=22.228 E(CDIH)=29.045 E(NOE )=23.292 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1616.188 E(kin)=785.264 temperature=979.338 | | Etotal =830.924 grad(E)=68.256 E(BOND)=287.399 E(ANGL)=385.642 | | E(IMPR)=84.177 E(VDW )=21.137 E(CDIH)=33.525 E(NOE )=19.044 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1583.732 E(kin)=810.447 temperature=1010.745 | | Etotal =773.285 grad(E)=66.541 E(BOND)=265.245 E(ANGL)=365.437 | | E(IMPR)=84.382 E(VDW )=18.606 E(CDIH)=20.463 E(NOE )=19.152 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1592.889 E(kin)=802.387 temperature=1000.693 | | Etotal =790.502 grad(E)=67.371 E(BOND)=281.633 E(ANGL)=371.019 | | E(IMPR)=60.784 E(VDW )=17.535 E(CDIH)=27.741 E(NOE )=31.790 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1583.980 E(kin)=764.856 temperature=953.886 | | Etotal =819.125 grad(E)=71.216 E(BOND)=308.883 E(ANGL)=377.816 | | E(IMPR)=76.723 E(VDW )=17.619 E(CDIH)=21.434 E(NOE )=16.649 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1569.796 E(kin)=810.103 temperature=1010.316 | | Etotal =759.693 grad(E)=67.028 E(BOND)=244.502 E(ANGL)=376.931 | | E(IMPR)=80.582 E(VDW )=16.319 E(CDIH)=20.611 E(NOE )=20.748 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1561.242 E(kin)=778.639 temperature=971.076 | | Etotal =782.603 grad(E)=66.307 E(BOND)=274.768 E(ANGL)=368.164 | | E(IMPR)=85.226 E(VDW )=15.996 E(CDIH)=19.147 E(NOE )=19.303 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1585.202 E(kin)=774.140 temperature=965.465 | | Etotal =811.062 grad(E)=69.950 E(BOND)=299.839 E(ANGL)=370.240 | | E(IMPR)=84.693 E(VDW )=17.114 E(CDIH)=23.086 E(NOE )=16.088 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1568.437 E(kin)=814.424 temperature=1015.705 | | Etotal =754.013 grad(E)=65.124 E(BOND)=248.803 E(ANGL)=373.549 | | E(IMPR)=71.519 E(VDW )=17.571 E(CDIH)=25.630 E(NOE )=16.941 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1576.711 E(kin)=770.263 temperature=960.629 | | Etotal =806.448 grad(E)=68.962 E(BOND)=268.865 E(ANGL)=399.753 | | E(IMPR)=74.582 E(VDW )=17.863 E(CDIH)=35.263 E(NOE )=10.123 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1576.727 E(kin)=831.675 temperature=1037.219 | | Etotal =745.052 grad(E)=65.405 E(BOND)=267.500 E(ANGL)=349.132 | | E(IMPR)=67.495 E(VDW )=16.707 E(CDIH)=25.768 E(NOE )=18.449 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1579.013 E(kin)=816.961 temperature=1018.869 | | Etotal =762.052 grad(E)=67.008 E(BOND)=263.735 E(ANGL)=369.407 | | E(IMPR)=76.058 E(VDW )=15.141 E(CDIH)=25.793 E(NOE )=11.920 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1579.923 E(kin)=732.687 temperature=913.767 | | Etotal =847.236 grad(E)=71.496 E(BOND)=322.311 E(ANGL)=387.498 | | E(IMPR)=79.914 E(VDW )=18.192 E(CDIH)=20.892 E(NOE )=18.430 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1586.467 E(kin)=834.583 temperature=1040.846 | | Etotal =751.884 grad(E)=64.430 E(BOND)=229.445 E(ANGL)=372.632 | | E(IMPR)=81.826 E(VDW )=20.079 E(CDIH)=26.899 E(NOE )=21.002 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1594.733 E(kin)=788.399 temperature=983.248 | | Etotal =806.334 grad(E)=66.719 E(BOND)=276.460 E(ANGL)=374.517 | | E(IMPR)=80.096 E(VDW )=20.926 E(CDIH)=19.540 E(NOE )=34.795 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1586.200 E(kin)=787.723 temperature=982.404 | | Etotal =798.477 grad(E)=63.997 E(BOND)=253.241 E(ANGL)=376.077 | | E(IMPR)=93.024 E(VDW )=21.268 E(CDIH)=24.426 E(NOE )=30.441 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1587.620 E(kin)=796.320 temperature=993.127 | | Etotal =791.299 grad(E)=65.710 E(BOND)=256.435 E(ANGL)=389.079 | | E(IMPR)=82.064 E(VDW )=20.427 E(CDIH)=21.335 E(NOE )=21.959 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1626.271 E(kin)=804.573 temperature=1003.419 | | Etotal =821.698 grad(E)=66.769 E(BOND)=287.966 E(ANGL)=364.024 | | E(IMPR)=90.955 E(VDW )=20.096 E(CDIH)=27.613 E(NOE )=31.044 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1588.923 E(kin)=747.397 temperature=932.113 | | Etotal =841.526 grad(E)=67.600 E(BOND)=277.419 E(ANGL)=414.784 | | E(IMPR)=88.027 E(VDW )=21.558 E(CDIH)=21.821 E(NOE )=17.916 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1577.167 E(kin)=799.937 temperature=997.638 | | Etotal =777.230 grad(E)=64.879 E(BOND)=257.766 E(ANGL)=391.334 | | E(IMPR)=64.411 E(VDW )=20.505 E(CDIH)=20.559 E(NOE )=22.655 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1571.254 E(kin)=805.303 temperature=1004.329 | | Etotal =765.951 grad(E)=65.495 E(BOND)=251.083 E(ANGL)=364.605 | | E(IMPR)=92.389 E(VDW )=17.936 E(CDIH)=17.725 E(NOE )=22.215 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1564.750 E(kin)=797.189 temperature=994.210 | | Etotal =767.562 grad(E)=65.752 E(BOND)=259.632 E(ANGL)=375.404 | | E(IMPR)=75.936 E(VDW )=17.720 E(CDIH)=21.736 E(NOE )=17.134 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1567.571 E(kin)=807.324 temperature=1006.850 | | Etotal =760.246 grad(E)=67.590 E(BOND)=261.702 E(ANGL)=357.607 | | E(IMPR)=80.782 E(VDW )=17.829 E(CDIH)=22.717 E(NOE )=19.609 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1549.673 E(kin)=802.947 temperature=1001.391 | | Etotal =746.726 grad(E)=65.358 E(BOND)=263.344 E(ANGL)=347.250 | | E(IMPR)=87.679 E(VDW )=17.035 E(CDIH)=17.580 E(NOE )=13.839 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1552.551 E(kin)=812.616 temperature=1013.449 | | Etotal =739.936 grad(E)=65.133 E(BOND)=269.656 E(ANGL)=351.922 | | E(IMPR)=69.656 E(VDW )=17.440 E(CDIH)=16.536 E(NOE )=14.726 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1553.637 E(kin)=775.766 temperature=967.493 | | Etotal =777.871 grad(E)=67.871 E(BOND)=290.532 E(ANGL)=356.107 | | E(IMPR)=78.557 E(VDW )=15.231 E(CDIH)=18.082 E(NOE )=19.363 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1560.445 E(kin)=818.283 temperature=1020.518 | | Etotal =742.162 grad(E)=65.845 E(BOND)=257.889 E(ANGL)=364.195 | | E(IMPR)=72.417 E(VDW )=15.667 E(CDIH)=19.222 E(NOE )=12.772 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1558.611 E(kin)=809.386 temperature=1009.422 | | Etotal =749.224 grad(E)=69.003 E(BOND)=255.047 E(ANGL)=366.654 | | E(IMPR)=72.702 E(VDW )=16.521 E(CDIH)=22.705 E(NOE )=15.595 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1577.640 E(kin)=813.256 temperature=1014.248 | | Etotal =764.384 grad(E)=68.041 E(BOND)=279.884 E(ANGL)=354.674 | | E(IMPR)=70.658 E(VDW )=18.159 E(CDIH)=25.299 E(NOE )=15.710 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1592.534 E(kin)=796.107 temperature=992.861 | | Etotal =796.427 grad(E)=69.696 E(BOND)=303.505 E(ANGL)=353.447 | | E(IMPR)=83.569 E(VDW )=17.588 E(CDIH)=27.019 E(NOE )=11.300 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1572.769 E(kin)=816.451 temperature=1018.232 | | Etotal =756.318 grad(E)=66.381 E(BOND)=274.452 E(ANGL)=336.194 | | E(IMPR)=86.656 E(VDW )=17.085 E(CDIH)=26.194 E(NOE )=15.737 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1576.460 E(kin)=752.713 temperature=938.742 | | Etotal =823.747 grad(E)=69.094 E(BOND)=303.572 E(ANGL)=378.028 | | E(IMPR)=84.922 E(VDW )=16.496 E(CDIH)=26.647 E(NOE )=14.081 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1565.500 E(kin)=794.948 temperature=991.415 | | Etotal =770.552 grad(E)=67.357 E(BOND)=267.172 E(ANGL)=374.757 | | E(IMPR)=78.405 E(VDW )=15.893 E(CDIH)=19.487 E(NOE )=14.838 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1567.774 E(kin)=808.613 temperature=1008.457 | | Etotal =759.161 grad(E)=65.589 E(BOND)=292.718 E(ANGL)=346.755 | | E(IMPR)=74.703 E(VDW )=16.904 E(CDIH)=21.452 E(NOE )=6.630 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1594.244 E(kin)=751.775 temperature=937.573 | | Etotal =842.469 grad(E)=69.352 E(BOND)=288.547 E(ANGL)=411.084 | | E(IMPR)=82.353 E(VDW )=17.210 E(CDIH)=16.649 E(NOE )=26.626 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1559.331 E(kin)=828.966 temperature=1033.841 | | Etotal =730.364 grad(E)=64.326 E(BOND)=235.027 E(ANGL)=380.426 | | E(IMPR)=66.855 E(VDW )=17.935 E(CDIH)=14.063 E(NOE )=16.058 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1571.560 E(kin)=808.409 temperature=1008.203 | | Etotal =763.152 grad(E)=66.830 E(BOND)=283.893 E(ANGL)=354.580 | | E(IMPR)=68.469 E(VDW )=20.071 E(CDIH)=19.536 E(NOE )=16.602 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1571.419 E(kin)=817.896 temperature=1020.035 | | Etotal =753.524 grad(E)=65.060 E(BOND)=254.073 E(ANGL)=380.515 | | E(IMPR)=63.156 E(VDW )=21.086 E(CDIH)=21.577 E(NOE )=13.116 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1598.689 E(kin)=801.526 temperature=999.618 | | Etotal =797.164 grad(E)=69.803 E(BOND)=301.420 E(ANGL)=356.147 | | E(IMPR)=70.608 E(VDW )=22.013 E(CDIH)=28.809 E(NOE )=18.166 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1565.987 E(kin)=820.829 temperature=1023.693 | | Etotal =745.157 grad(E)=66.326 E(BOND)=264.602 E(ANGL)=369.276 | | E(IMPR)=62.128 E(VDW )=22.439 E(CDIH)=20.291 E(NOE )=6.423 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1567.920 E(kin)=785.627 temperature=979.791 | | Etotal =782.293 grad(E)=66.021 E(BOND)=283.102 E(ANGL)=357.694 | | E(IMPR)=77.859 E(VDW )=21.931 E(CDIH)=22.354 E(NOE )=19.352 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1580.568 E(kin)=833.888 temperature=1039.979 | | Etotal =746.680 grad(E)=65.423 E(BOND)=265.703 E(ANGL)=354.363 | | E(IMPR)=67.993 E(VDW )=21.657 E(CDIH)=15.866 E(NOE )=21.099 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1550.549 E(kin)=810.029 temperature=1010.223 | | Etotal =740.520 grad(E)=64.828 E(BOND)=247.113 E(ANGL)=345.128 | | E(IMPR)=93.408 E(VDW )=21.045 E(CDIH)=11.811 E(NOE )=22.014 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2843.002 E(kin)=803.358 temperature=1001.904 | | Etotal =2039.643 grad(E)=147.386 E(BOND)=279.913 E(ANGL)=874.957 | | E(IMPR)=844.580 E(VDW )=19.382 E(CDIH)=9.215 E(NOE )=11.597 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1788.186 E(kin)=822.277 temperature=1025.498 | | Etotal =965.910 grad(E)=102.476 E(BOND)=294.521 E(ANGL)=444.781 | | E(IMPR)=165.395 E(VDW )=20.316 E(CDIH)=19.678 E(NOE )=21.218 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1718.689 E(kin)=792.691 temperature=988.601 | | Etotal =925.998 grad(E)=96.556 E(BOND)=299.814 E(ANGL)=426.789 | | E(IMPR)=143.548 E(VDW )=19.443 E(CDIH)=17.280 E(NOE )=19.124 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1693.473 E(kin)=816.546 temperature=1018.351 | | Etotal =876.928 grad(E)=97.867 E(BOND)=278.492 E(ANGL)=415.499 | | E(IMPR)=135.024 E(VDW )=18.140 E(CDIH)=8.370 E(NOE )=21.402 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1669.271 E(kin)=797.294 temperature=994.340 | | Etotal =871.977 grad(E)=93.114 E(BOND)=268.188 E(ANGL)=424.677 | | E(IMPR)=126.811 E(VDW )=18.152 E(CDIH)=11.914 E(NOE )=22.236 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1682.755 E(kin)=746.399 temperature=930.868 | | Etotal =936.356 grad(E)=96.702 E(BOND)=280.978 E(ANGL)=464.613 | | E(IMPR)=135.893 E(VDW )=18.947 E(CDIH)=16.846 E(NOE )=19.079 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1718.326 E(kin)=781.979 temperature=975.241 | | Etotal =936.347 grad(E)=99.451 E(BOND)=297.290 E(ANGL)=433.763 | | E(IMPR)=148.984 E(VDW )=20.259 E(CDIH)=21.430 E(NOE )=14.621 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1685.602 E(kin)=807.415 temperature=1006.963 | | Etotal =878.188 grad(E)=98.989 E(BOND)=263.630 E(ANGL)=423.274 | | E(IMPR)=136.993 E(VDW )=19.359 E(CDIH)=14.322 E(NOE )=20.610 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1705.888 E(kin)=833.707 temperature=1039.753 | | Etotal =872.182 grad(E)=97.907 E(BOND)=295.206 E(ANGL)=398.880 | | E(IMPR)=121.434 E(VDW )=18.096 E(CDIH)=14.318 E(NOE )=24.248 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1704.280 E(kin)=823.889 temperature=1027.509 | | Etotal =880.391 grad(E)=94.438 E(BOND)=296.336 E(ANGL)=403.372 | | E(IMPR)=125.327 E(VDW )=18.821 E(CDIH)=11.234 E(NOE )=25.300 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1700.166 E(kin)=817.374 temperature=1019.383 | | Etotal =882.793 grad(E)=95.572 E(BOND)=285.204 E(ANGL)=417.752 | | E(IMPR)=129.322 E(VDW )=19.530 E(CDIH)=15.589 E(NOE )=15.395 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1679.932 E(kin)=816.319 temperature=1018.068 | | Etotal =863.613 grad(E)=93.730 E(BOND)=282.194 E(ANGL)=401.406 | | E(IMPR)=116.847 E(VDW )=21.640 E(CDIH)=16.565 E(NOE )=24.961 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1717.736 E(kin)=801.047 temperature=999.022 | | Etotal =916.688 grad(E)=99.937 E(BOND)=328.833 E(ANGL)=385.904 | | E(IMPR)=133.020 E(VDW )=20.906 E(CDIH)=16.049 E(NOE )=31.977 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1688.646 E(kin)=826.865 temperature=1031.220 | | Etotal =861.781 grad(E)=93.128 E(BOND)=253.534 E(ANGL)=433.587 | | E(IMPR)=106.811 E(VDW )=20.554 E(CDIH)=14.996 E(NOE )=32.298 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1695.477 E(kin)=766.532 temperature=955.977 | | Etotal =928.945 grad(E)=97.426 E(BOND)=301.246 E(ANGL)=465.803 | | E(IMPR)=99.759 E(VDW )=21.292 E(CDIH)=16.967 E(NOE )=23.878 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1686.771 E(kin)=778.148 temperature=970.464 | | Etotal =908.622 grad(E)=97.342 E(BOND)=316.272 E(ANGL)=424.230 | | E(IMPR)=109.420 E(VDW )=21.723 E(CDIH)=13.674 E(NOE )=23.304 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1688.845 E(kin)=790.721 temperature=986.144 | | Etotal =898.124 grad(E)=98.339 E(BOND)=287.061 E(ANGL)=435.259 | | E(IMPR)=117.802 E(VDW )=19.928 E(CDIH)=18.879 E(NOE )=19.196 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1689.174 E(kin)=842.546 temperature=1050.776 | | Etotal =846.629 grad(E)=97.801 E(BOND)=278.030 E(ANGL)=377.515 | | E(IMPR)=129.093 E(VDW )=19.690 E(CDIH)=28.186 E(NOE )=14.115 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1666.044 E(kin)=818.188 temperature=1020.399 | | Etotal =847.856 grad(E)=94.171 E(BOND)=265.239 E(ANGL)=398.754 | | E(IMPR)=135.460 E(VDW )=20.387 E(CDIH)=14.612 E(NOE )=13.404 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1676.058 E(kin)=798.444 temperature=995.775 | | Etotal =877.614 grad(E)=97.617 E(BOND)=269.256 E(ANGL)=446.239 | | E(IMPR)=112.227 E(VDW )=20.185 E(CDIH)=10.866 E(NOE )=18.840 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1677.928 E(kin)=823.579 temperature=1027.122 | | Etotal =854.349 grad(E)=97.681 E(BOND)=268.663 E(ANGL)=392.004 | | E(IMPR)=132.163 E(VDW )=19.989 E(CDIH)=19.756 E(NOE )=21.774 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1718.529 E(kin)=729.634 temperature=909.959 | | Etotal =988.896 grad(E)=104.403 E(BOND)=311.050 E(ANGL)=503.540 | | E(IMPR)=107.718 E(VDW )=20.488 E(CDIH)=31.628 E(NOE )=14.471 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1718.352 E(kin)=765.405 temperature=954.571 | | Etotal =952.948 grad(E)=102.491 E(BOND)=300.444 E(ANGL)=465.289 | | E(IMPR)=125.512 E(VDW )=21.840 E(CDIH)=23.703 E(NOE )=16.159 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1688.869 E(kin)=821.308 temperature=1024.290 | | Etotal =867.561 grad(E)=96.664 E(BOND)=278.869 E(ANGL)=415.284 | | E(IMPR)=112.091 E(VDW )=21.308 E(CDIH)=22.037 E(NOE )=17.973 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1692.451 E(kin)=797.192 temperature=994.214 | | Etotal =895.259 grad(E)=98.732 E(BOND)=322.802 E(ANGL)=395.381 | | E(IMPR)=116.769 E(VDW )=22.320 E(CDIH)=14.573 E(NOE )=23.415 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1711.725 E(kin)=782.105 temperature=975.398 | | Etotal =929.620 grad(E)=102.734 E(BOND)=298.461 E(ANGL)=445.995 | | E(IMPR)=122.906 E(VDW )=23.191 E(CDIH)=10.973 E(NOE )=28.094 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1687.821 E(kin)=788.962 temperature=983.950 | | Etotal =898.859 grad(E)=103.056 E(BOND)=313.536 E(ANGL)=399.427 | | E(IMPR)=123.187 E(VDW )=21.975 E(CDIH)=12.580 E(NOE )=28.153 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1702.447 E(kin)=821.720 temperature=1024.804 | | Etotal =880.726 grad(E)=97.881 E(BOND)=273.254 E(ANGL)=436.312 | | E(IMPR)=112.589 E(VDW )=21.226 E(CDIH)=21.136 E(NOE )=16.210 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1699.766 E(kin)=789.822 temperature=985.023 | | Etotal =909.944 grad(E)=101.795 E(BOND)=289.317 E(ANGL)=433.110 | | E(IMPR)=122.495 E(VDW )=20.688 E(CDIH)=23.491 E(NOE )=20.842 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1691.285 E(kin)=806.408 temperature=1005.708 | | Etotal =884.877 grad(E)=97.780 E(BOND)=309.544 E(ANGL)=391.805 | | E(IMPR)=114.445 E(VDW )=19.402 E(CDIH)=22.462 E(NOE )=27.219 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1706.599 E(kin)=775.011 temperature=966.551 | | Etotal =931.588 grad(E)=102.574 E(BOND)=306.513 E(ANGL)=449.534 | | E(IMPR)=115.359 E(VDW )=19.846 E(CDIH)=16.346 E(NOE )=23.990 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1690.990 E(kin)=822.546 temperature=1025.834 | | Etotal =868.444 grad(E)=104.521 E(BOND)=305.681 E(ANGL)=390.760 | | E(IMPR)=119.388 E(VDW )=19.944 E(CDIH)=18.847 E(NOE )=13.825 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1691.074 E(kin)=792.441 temperature=988.289 | | Etotal =898.633 grad(E)=103.286 E(BOND)=308.207 E(ANGL)=407.186 | | E(IMPR)=124.486 E(VDW )=19.719 E(CDIH)=16.155 E(NOE )=22.880 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1680.135 E(kin)=804.534 temperature=1003.370 | | Etotal =875.601 grad(E)=99.425 E(BOND)=298.707 E(ANGL)=403.793 | | E(IMPR)=119.847 E(VDW )=18.986 E(CDIH)=15.384 E(NOE )=18.884 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1675.123 E(kin)=778.184 temperature=970.508 | | Etotal =896.939 grad(E)=96.162 E(BOND)=307.692 E(ANGL)=396.241 | | E(IMPR)=139.725 E(VDW )=18.171 E(CDIH)=12.343 E(NOE )=22.766 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1674.475 E(kin)=818.698 temperature=1021.035 | | Etotal =855.777 grad(E)=96.153 E(BOND)=308.272 E(ANGL)=383.834 | | E(IMPR)=108.341 E(VDW )=20.082 E(CDIH)=15.982 E(NOE )=19.265 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1682.438 E(kin)=776.524 temperature=968.437 | | Etotal =905.915 grad(E)=99.734 E(BOND)=286.299 E(ANGL)=448.620 | | E(IMPR)=117.610 E(VDW )=19.370 E(CDIH)=18.109 E(NOE )=15.907 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1694.080 E(kin)=831.530 temperature=1037.038 | | Etotal =862.550 grad(E)=100.644 E(BOND)=317.323 E(ANGL)=407.015 | | E(IMPR)=90.105 E(VDW )=20.621 E(CDIH)=13.602 E(NOE )=13.885 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1699.967 E(kin)=801.552 temperature=999.652 | | Etotal =898.414 grad(E)=98.569 E(BOND)=310.914 E(ANGL)=394.883 | | E(IMPR)=133.534 E(VDW )=23.100 E(CDIH)=14.314 E(NOE )=21.669 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1718.439 E(kin)=794.000 temperature=990.233 | | Etotal =924.439 grad(E)=100.643 E(BOND)=288.146 E(ANGL)=434.810 | | E(IMPR)=120.899 E(VDW )=22.681 E(CDIH)=24.580 E(NOE )=33.322 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1694.903 E(kin)=809.059 temperature=1009.014 | | Etotal =885.844 grad(E)=99.011 E(BOND)=286.104 E(ANGL)=391.138 | | E(IMPR)=130.960 E(VDW )=25.195 E(CDIH)=19.040 E(NOE )=33.406 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1720.343 E(kin)=806.684 temperature=1006.052 | | Etotal =913.659 grad(E)=98.750 E(BOND)=290.174 E(ANGL)=438.960 | | E(IMPR)=107.311 E(VDW )=25.458 E(CDIH)=20.767 E(NOE )=30.988 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1715.191 E(kin)=783.422 temperature=977.041 | | Etotal =931.769 grad(E)=101.327 E(BOND)=295.461 E(ANGL)=465.798 | | E(IMPR)=104.656 E(VDW )=24.929 E(CDIH)=14.939 E(NOE )=25.985 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1719.352 E(kin)=799.242 temperature=996.770 | | Etotal =920.110 grad(E)=102.776 E(BOND)=261.354 E(ANGL)=455.739 | | E(IMPR)=137.319 E(VDW )=26.349 E(CDIH)=15.926 E(NOE )=23.422 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1687.102 E(kin)=814.615 temperature=1015.942 | | Etotal =872.487 grad(E)=99.949 E(BOND)=304.402 E(ANGL)=387.659 | | E(IMPR)=116.922 E(VDW )=24.510 E(CDIH)=23.942 E(NOE )=15.051 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1670.719 E(kin)=764.006 temperature=952.826 | | Etotal =906.714 grad(E)=98.392 E(BOND)=304.508 E(ANGL)=444.323 | | E(IMPR)=94.178 E(VDW )=21.997 E(CDIH)=22.619 E(NOE )=19.088 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1697.928 E(kin)=784.086 temperature=977.869 | | Etotal =913.841 grad(E)=99.022 E(BOND)=307.922 E(ANGL)=417.968 | | E(IMPR)=109.864 E(VDW )=21.531 E(CDIH)=28.987 E(NOE )=27.569 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1746.754 E(kin)=813.673 temperature=1014.768 | | Etotal =933.081 grad(E)=100.646 E(BOND)=286.543 E(ANGL)=438.981 | | E(IMPR)=122.994 E(VDW )=22.584 E(CDIH)=32.405 E(NOE )=29.575 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1704.812 E(kin)=754.560 temperature=941.046 | | Etotal =950.252 grad(E)=100.354 E(BOND)=356.162 E(ANGL)=426.885 | | E(IMPR)=108.666 E(VDW )=20.192 E(CDIH)=24.694 E(NOE )=13.654 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1701.582 E(kin)=838.426 temperature=1045.638 | | Etotal =863.156 grad(E)=95.780 E(BOND)=312.376 E(ANGL)=369.164 | | E(IMPR)=135.386 E(VDW )=18.527 E(CDIH)=16.322 E(NOE )=11.381 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1674.847 E(kin)=856.389 temperature=1068.041 | | Etotal =818.458 grad(E)=91.380 E(BOND)=259.533 E(ANGL)=388.157 | | E(IMPR)=109.169 E(VDW )=19.595 E(CDIH)=25.939 E(NOE )=16.064 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1708.434 E(kin)=840.551 temperature=1048.288 | | Etotal =867.883 grad(E)=95.088 E(BOND)=304.109 E(ANGL)=377.016 | | E(IMPR)=122.582 E(VDW )=18.511 E(CDIH)=25.043 E(NOE )=20.622 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1696.630 E(kin)=777.813 temperature=970.045 | | Etotal =918.818 grad(E)=100.345 E(BOND)=329.604 E(ANGL)=390.498 | | E(IMPR)=134.796 E(VDW )=17.939 E(CDIH)=19.810 E(NOE )=26.171 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1706.364 E(kin)=830.068 temperature=1035.215 | | Etotal =876.296 grad(E)=94.316 E(BOND)=299.499 E(ANGL)=412.399 | | E(IMPR)=100.908 E(VDW )=18.358 E(CDIH)=22.259 E(NOE )=22.873 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1679.089 E(kin)=828.294 temperature=1033.003 | | Etotal =850.794 grad(E)=94.150 E(BOND)=317.277 E(ANGL)=381.260 | | E(IMPR)=94.066 E(VDW )=18.235 E(CDIH)=24.048 E(NOE )=15.907 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1687.912 E(kin)=791.951 temperature=987.678 | | Etotal =895.961 grad(E)=95.657 E(BOND)=268.547 E(ANGL)=434.148 | | E(IMPR)=133.840 E(VDW )=18.011 E(CDIH)=13.921 E(NOE )=27.494 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1714.528 E(kin)=791.146 temperature=986.673 | | Etotal =923.382 grad(E)=99.354 E(BOND)=320.055 E(ANGL)=427.165 | | E(IMPR)=120.727 E(VDW )=18.911 E(CDIH)=17.925 E(NOE )=18.598 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1704.062 E(kin)=756.404 temperature=943.345 | | Etotal =947.658 grad(E)=102.326 E(BOND)=325.503 E(ANGL)=441.276 | | E(IMPR)=130.450 E(VDW )=20.716 E(CDIH)=16.561 E(NOE )=13.152 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1698.060 E(kin)=739.875 temperature=922.731 | | Etotal =958.185 grad(E)=104.259 E(BOND)=332.392 E(ANGL)=458.427 | | E(IMPR)=113.955 E(VDW )=19.280 E(CDIH)=18.013 E(NOE )=16.120 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1701.370 E(kin)=787.450 temperature=982.065 | | Etotal =913.920 grad(E)=98.052 E(BOND)=288.047 E(ANGL)=442.679 | | E(IMPR)=121.807 E(VDW )=18.679 E(CDIH)=17.084 E(NOE )=25.624 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1688.160 E(kin)=815.838 temperature=1017.468 | | Etotal =872.322 grad(E)=100.000 E(BOND)=284.230 E(ANGL)=411.712 | | E(IMPR)=116.676 E(VDW )=16.720 E(CDIH)=16.964 E(NOE )=26.020 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1706.157 E(kin)=798.993 temperature=996.460 | | Etotal =907.164 grad(E)=101.477 E(BOND)=303.184 E(ANGL)=427.522 | | E(IMPR)=108.751 E(VDW )=15.164 E(CDIH)=19.260 E(NOE )=33.284 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1711.154 E(kin)=785.481 temperature=979.609 | | Etotal =925.673 grad(E)=106.124 E(BOND)=306.281 E(ANGL)=442.776 | | E(IMPR)=112.631 E(VDW )=15.806 E(CDIH)=22.843 E(NOE )=25.335 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1707.987 E(kin)=783.700 temperature=977.388 | | Etotal =924.286 grad(E)=101.266 E(BOND)=318.734 E(ANGL)=414.313 | | E(IMPR)=122.268 E(VDW )=15.229 E(CDIH)=23.607 E(NOE )=30.136 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1677.717 E(kin)=829.370 temperature=1034.344 | | Etotal =848.346 grad(E)=95.858 E(BOND)=289.245 E(ANGL)=393.687 | | E(IMPR)=116.649 E(VDW )=17.371 E(CDIH)=15.314 E(NOE )=16.080 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1690.317 E(kin)=788.432 temperature=983.289 | | Etotal =901.885 grad(E)=105.381 E(BOND)=300.027 E(ANGL)=412.694 | | E(IMPR)=139.148 E(VDW )=17.320 E(CDIH)=13.812 E(NOE )=18.884 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1692.997 E(kin)=777.290 temperature=969.393 | | Etotal =915.706 grad(E)=104.579 E(BOND)=320.204 E(ANGL)=413.812 | | E(IMPR)=122.247 E(VDW )=18.739 E(CDIH)=16.152 E(NOE )=24.552 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1708.983 E(kin)=770.831 temperature=961.338 | | Etotal =938.152 grad(E)=105.489 E(BOND)=310.415 E(ANGL)=456.157 | | E(IMPR)=119.679 E(VDW )=19.230 E(CDIH)=15.975 E(NOE )=16.695 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1720.048 E(kin)=772.960 temperature=963.993 | | Etotal =947.087 grad(E)=105.512 E(BOND)=315.977 E(ANGL)=452.048 | | E(IMPR)=113.418 E(VDW )=18.792 E(CDIH)=15.186 E(NOE )=31.666 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1700.135 E(kin)=812.666 temperature=1013.512 | | Etotal =887.469 grad(E)=97.867 E(BOND)=316.095 E(ANGL)=408.986 | | E(IMPR)=105.408 E(VDW )=17.263 E(CDIH)=14.410 E(NOE )=25.308 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1696.656 E(kin)=805.683 temperature=1004.804 | | Etotal =890.972 grad(E)=99.490 E(BOND)=309.004 E(ANGL)=415.394 | | E(IMPR)=115.093 E(VDW )=16.731 E(CDIH)=13.102 E(NOE )=21.648 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1697.183 E(kin)=782.326 temperature=975.674 | | Etotal =914.856 grad(E)=105.235 E(BOND)=297.947 E(ANGL)=430.395 | | E(IMPR)=125.826 E(VDW )=16.687 E(CDIH)=11.940 E(NOE )=32.061 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1720.038 E(kin)=797.493 temperature=994.590 | | Etotal =922.545 grad(E)=101.613 E(BOND)=374.478 E(ANGL)=390.033 | | E(IMPR)=102.718 E(VDW )=19.577 E(CDIH)=14.691 E(NOE )=21.048 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1690.226 E(kin)=750.738 temperature=936.280 | | Etotal =939.487 grad(E)=99.883 E(BOND)=325.449 E(ANGL)=467.466 | | E(IMPR)=88.646 E(VDW )=19.211 E(CDIH)=13.178 E(NOE )=25.537 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1686.120 E(kin)=798.786 temperature=996.202 | | Etotal =887.334 grad(E)=95.944 E(BOND)=264.821 E(ANGL)=445.755 | | E(IMPR)=109.003 E(VDW )=17.733 E(CDIH)=14.064 E(NOE )=35.958 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1691.542 E(kin)=821.925 temperature=1025.059 | | Etotal =869.617 grad(E)=100.346 E(BOND)=335.813 E(ANGL)=381.082 | | E(IMPR)=100.427 E(VDW )=19.460 E(CDIH)=13.603 E(NOE )=19.232 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1710.142 E(kin)=799.077 temperature=996.565 | | Etotal =911.065 grad(E)=102.414 E(BOND)=250.168 E(ANGL)=474.546 | | E(IMPR)=124.830 E(VDW )=16.910 E(CDIH)=20.781 E(NOE )=23.831 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1726.409 E(kin)=782.541 temperature=975.942 | | Etotal =943.868 grad(E)=102.974 E(BOND)=335.073 E(ANGL)=430.129 | | E(IMPR)=112.641 E(VDW )=16.083 E(CDIH)=23.000 E(NOE )=26.942 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1676.896 E(kin)=793.895 temperature=990.103 | | Etotal =883.000 grad(E)=101.066 E(BOND)=296.017 E(ANGL)=423.824 | | E(IMPR)=109.959 E(VDW )=14.993 E(CDIH)=16.741 E(NOE )=21.466 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1696.204 E(kin)=788.604 temperature=983.503 | | Etotal =907.600 grad(E)=102.626 E(BOND)=327.818 E(ANGL)=432.530 | | E(IMPR)=99.446 E(VDW )=15.828 E(CDIH)=15.933 E(NOE )=16.047 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1703.588 E(kin)=782.460 temperature=975.841 | | Etotal =921.128 grad(E)=100.548 E(BOND)=324.523 E(ANGL)=431.788 | | E(IMPR)=97.237 E(VDW )=15.935 E(CDIH)=20.640 E(NOE )=31.005 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1705.941 E(kin)=770.486 temperature=960.907 | | Etotal =935.456 grad(E)=103.259 E(BOND)=338.448 E(ANGL)=429.028 | | E(IMPR)=117.399 E(VDW )=16.685 E(CDIH)=14.583 E(NOE )=19.312 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1723.833 E(kin)=794.708 temperature=991.116 | | Etotal =929.124 grad(E)=103.030 E(BOND)=283.078 E(ANGL)=433.525 | | E(IMPR)=128.901 E(VDW )=17.774 E(CDIH)=21.425 E(NOE )=44.422 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1696.897 E(kin)=750.023 temperature=935.387 | | Etotal =946.874 grad(E)=100.810 E(BOND)=320.577 E(ANGL)=435.919 | | E(IMPR)=122.493 E(VDW )=17.017 E(CDIH)=21.495 E(NOE )=29.373 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1733.993 E(kin)=825.803 temperature=1029.896 | | Etotal =908.190 grad(E)=102.785 E(BOND)=294.308 E(ANGL)=441.638 | | E(IMPR)=108.103 E(VDW )=17.330 E(CDIH)=27.284 E(NOE )=19.528 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1694.924 E(kin)=819.396 temperature=1021.906 | | Etotal =875.528 grad(E)=102.598 E(BOND)=286.228 E(ANGL)=439.042 | | E(IMPR)=94.158 E(VDW )=17.201 E(CDIH)=21.348 E(NOE )=17.550 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1694.812 E(kin)=813.359 temperature=1014.377 | | Etotal =881.452 grad(E)=96.363 E(BOND)=327.387 E(ANGL)=399.321 | | E(IMPR)=97.967 E(VDW )=17.224 E(CDIH)=19.472 E(NOE )=20.082 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1713.377 E(kin)=809.548 temperature=1009.623 | | Etotal =903.830 grad(E)=102.065 E(BOND)=303.815 E(ANGL)=415.797 | | E(IMPR)=118.758 E(VDW )=15.819 E(CDIH)=28.036 E(NOE )=21.606 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1719.738 E(kin)=791.022 temperature=986.519 | | Etotal =928.716 grad(E)=99.695 E(BOND)=327.231 E(ANGL)=438.171 | | E(IMPR)=96.352 E(VDW )=14.036 E(CDIH)=32.569 E(NOE )=20.358 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1710.813 E(kin)=782.053 temperature=975.333 | | Etotal =928.760 grad(E)=102.522 E(BOND)=321.084 E(ANGL)=441.048 | | E(IMPR)=107.834 E(VDW )=14.096 E(CDIH)=25.002 E(NOE )=19.696 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1704.787 E(kin)=712.628 temperature=888.750 | | Etotal =992.159 grad(E)=103.447 E(BOND)=363.928 E(ANGL)=454.069 | | E(IMPR)=106.164 E(VDW )=14.514 E(CDIH)=28.341 E(NOE )=25.143 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1679.975 E(kin)=794.116 temperature=990.377 | | Etotal =885.859 grad(E)=98.379 E(BOND)=293.492 E(ANGL)=437.055 | | E(IMPR)=96.005 E(VDW )=13.995 E(CDIH)=22.675 E(NOE )=22.637 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1704.170 E(kin)=855.634 temperature=1067.099 | | Etotal =848.537 grad(E)=98.661 E(BOND)=280.384 E(ANGL)=398.576 | | E(IMPR)=99.680 E(VDW )=15.300 E(CDIH)=32.601 E(NOE )=21.996 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1731.944 E(kin)=803.977 temperature=1002.676 | | Etotal =927.967 grad(E)=100.786 E(BOND)=282.957 E(ANGL)=454.761 | | E(IMPR)=117.708 E(VDW )=15.723 E(CDIH)=35.781 E(NOE )=21.037 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1714.943 E(kin)=783.241 temperature=976.815 | | Etotal =931.702 grad(E)=104.524 E(BOND)=308.623 E(ANGL)=449.196 | | E(IMPR)=104.141 E(VDW )=14.825 E(CDIH)=31.429 E(NOE )=23.487 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1717.527 E(kin)=800.402 temperature=998.217 | | Etotal =917.125 grad(E)=107.741 E(BOND)=309.195 E(ANGL)=413.872 | | E(IMPR)=138.720 E(VDW )=14.279 E(CDIH)=24.600 E(NOE )=16.459 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1693.083 E(kin)=850.864 temperature=1061.151 | | Etotal =842.218 grad(E)=97.682 E(BOND)=284.466 E(ANGL)=385.525 | | E(IMPR)=109.372 E(VDW )=14.605 E(CDIH)=29.274 E(NOE )=18.975 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1718.822 E(kin)=802.002 temperature=1000.212 | | Etotal =916.820 grad(E)=102.335 E(BOND)=307.248 E(ANGL)=416.951 | | E(IMPR)=126.857 E(VDW )=14.652 E(CDIH)=29.177 E(NOE )=21.935 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1726.610 E(kin)=775.382 temperature=967.013 | | Etotal =951.228 grad(E)=106.922 E(BOND)=331.426 E(ANGL)=441.873 | | E(IMPR)=119.529 E(VDW )=14.969 E(CDIH)=22.863 E(NOE )=20.569 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1728.511 E(kin)=814.263 temperature=1015.504 | | Etotal =914.248 grad(E)=103.238 E(BOND)=329.360 E(ANGL)=402.867 | | E(IMPR)=117.880 E(VDW )=15.520 E(CDIH)=28.398 E(NOE )=20.224 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1710.245 E(kin)=808.637 temperature=1008.487 | | Etotal =901.607 grad(E)=101.556 E(BOND)=288.286 E(ANGL)=435.747 | | E(IMPR)=95.395 E(VDW )=17.493 E(CDIH)=27.461 E(NOE )=37.225 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1719.289 E(kin)=820.294 temperature=1023.025 | | Etotal =898.995 grad(E)=107.037 E(BOND)=278.488 E(ANGL)=424.090 | | E(IMPR)=126.411 E(VDW )=17.706 E(CDIH)=25.448 E(NOE )=26.852 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1696.320 E(kin)=803.237 temperature=1001.753 | | Etotal =893.083 grad(E)=99.495 E(BOND)=347.056 E(ANGL)=375.212 | | E(IMPR)=101.133 E(VDW )=19.296 E(CDIH)=27.961 E(NOE )=22.425 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1707.488 E(kin)=832.394 temperature=1038.115 | | Etotal =875.095 grad(E)=99.984 E(BOND)=282.625 E(ANGL)=402.535 | | E(IMPR)=127.687 E(VDW )=19.619 E(CDIH)=20.783 E(NOE )=21.846 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1711.735 E(kin)=797.954 temperature=995.164 | | Etotal =913.781 grad(E)=103.653 E(BOND)=259.707 E(ANGL)=469.647 | | E(IMPR)=123.101 E(VDW )=17.920 E(CDIH)=19.909 E(NOE )=23.497 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1718.786 E(kin)=789.029 temperature=984.033 | | Etotal =929.757 grad(E)=105.324 E(BOND)=309.210 E(ANGL)=455.345 | | E(IMPR)=106.782 E(VDW )=16.173 E(CDIH)=20.951 E(NOE )=21.296 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1716.744 E(kin)=758.848 temperature=946.393 | | Etotal =957.897 grad(E)=108.574 E(BOND)=331.965 E(ANGL)=441.421 | | E(IMPR)=112.566 E(VDW )=15.949 E(CDIH)=26.992 E(NOE )=29.005 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1738.451 E(kin)=809.492 temperature=1009.553 | | Etotal =928.960 grad(E)=106.512 E(BOND)=314.839 E(ANGL)=439.201 | | E(IMPR)=109.081 E(VDW )=14.076 E(CDIH)=29.071 E(NOE )=22.691 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1714.326 E(kin)=777.554 temperature=969.723 | | Etotal =936.772 grad(E)=105.247 E(BOND)=302.260 E(ANGL)=444.314 | | E(IMPR)=125.464 E(VDW )=14.970 E(CDIH)=25.999 E(NOE )=23.765 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1703.586 E(kin)=858.867 temperature=1071.132 | | Etotal =844.719 grad(E)=104.056 E(BOND)=270.988 E(ANGL)=403.283 | | E(IMPR)=114.940 E(VDW )=15.459 E(CDIH)=19.622 E(NOE )=20.427 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1688.342 E(kin)=818.617 temperature=1020.934 | | Etotal =869.725 grad(E)=99.943 E(BOND)=300.793 E(ANGL)=417.449 | | E(IMPR)=107.931 E(VDW )=15.462 E(CDIH)=17.943 E(NOE )=10.148 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1703.648 E(kin)=765.501 temperature=954.690 | | Etotal =938.147 grad(E)=105.937 E(BOND)=317.342 E(ANGL)=440.750 | | E(IMPR)=125.159 E(VDW )=14.939 E(CDIH)=22.448 E(NOE )=17.509 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1735.381 E(kin)=808.641 temperature=1008.492 | | Etotal =926.741 grad(E)=105.698 E(BOND)=319.796 E(ANGL)=427.665 | | E(IMPR)=111.363 E(VDW )=15.402 E(CDIH)=22.066 E(NOE )=30.448 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1709.570 E(kin)=811.841 temperature=1012.483 | | Etotal =897.729 grad(E)=104.735 E(BOND)=320.342 E(ANGL)=387.789 | | E(IMPR)=135.298 E(VDW )=14.497 E(CDIH)=16.740 E(NOE )=23.063 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1691.678 E(kin)=769.214 temperature=959.322 | | Etotal =922.464 grad(E)=106.368 E(BOND)=336.978 E(ANGL)=395.118 | | E(IMPR)=134.140 E(VDW )=13.844 E(CDIH)=17.883 E(NOE )=24.501 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1693.526 E(kin)=817.324 temperature=1019.321 | | Etotal =876.203 grad(E)=95.683 E(BOND)=313.244 E(ANGL)=399.994 | | E(IMPR)=101.462 E(VDW )=14.471 E(CDIH)=19.207 E(NOE )=27.824 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1715.272 E(kin)=816.503 temperature=1018.298 | | Etotal =898.768 grad(E)=100.326 E(BOND)=302.067 E(ANGL)=406.791 | | E(IMPR)=129.558 E(VDW )=14.655 E(CDIH)=19.404 E(NOE )=26.293 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1719.609 E(kin)=808.408 temperature=1008.202 | | Etotal =911.201 grad(E)=104.172 E(BOND)=278.200 E(ANGL)=429.844 | | E(IMPR)=135.630 E(VDW )=16.713 E(CDIH)=24.073 E(NOE )=26.741 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1704.550 E(kin)=769.396 temperature=959.548 | | Etotal =935.154 grad(E)=103.981 E(BOND)=301.770 E(ANGL)=430.459 | | E(IMPR)=134.538 E(VDW )=18.561 E(CDIH)=28.958 E(NOE )=20.868 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1744.993 E(kin)=802.844 temperature=1001.263 | | Etotal =942.149 grad(E)=106.153 E(BOND)=325.318 E(ANGL)=405.542 | | E(IMPR)=141.658 E(VDW )=19.760 E(CDIH)=29.252 E(NOE )=20.620 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1716.553 E(kin)=827.822 temperature=1032.414 | | Etotal =888.731 grad(E)=102.403 E(BOND)=304.493 E(ANGL)=388.103 | | E(IMPR)=122.693 E(VDW )=20.535 E(CDIH)=29.528 E(NOE )=23.378 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1682.092 E(kin)=874.067 temperature=1090.088 | | Etotal =808.024 grad(E)=96.329 E(BOND)=247.191 E(ANGL)=406.707 | | E(IMPR)=99.323 E(VDW )=19.219 E(CDIH)=18.427 E(NOE )=17.157 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1690.021 E(kin)=850.334 temperature=1060.490 | | Etotal =839.687 grad(E)=102.149 E(BOND)=299.206 E(ANGL)=399.501 | | E(IMPR)=81.449 E(VDW )=18.146 E(CDIH)=20.490 E(NOE )=20.896 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1711.199 E(kin)=760.981 temperature=949.053 | | Etotal =950.218 grad(E)=106.520 E(BOND)=316.917 E(ANGL)=440.038 | | E(IMPR)=130.210 E(VDW )=18.004 E(CDIH)=19.573 E(NOE )=25.475 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1699.743 E(kin)=835.353 temperature=1041.806 | | Etotal =864.390 grad(E)=101.496 E(BOND)=305.361 E(ANGL)=393.109 | | E(IMPR)=105.744 E(VDW )=17.013 E(CDIH)=15.665 E(NOE )=27.497 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1720.756 E(kin)=770.174 temperature=960.518 | | Etotal =950.583 grad(E)=104.260 E(BOND)=334.442 E(ANGL)=434.880 | | E(IMPR)=111.131 E(VDW )=16.984 E(CDIH)=20.473 E(NOE )=32.672 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1746.101 E(kin)=808.369 temperature=1008.153 | | Etotal =937.731 grad(E)=108.396 E(BOND)=327.611 E(ANGL)=440.094 | | E(IMPR)=109.031 E(VDW )=16.905 E(CDIH)=19.138 E(NOE )=24.952 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1721.000 E(kin)=812.746 temperature=1013.612 | | Etotal =908.254 grad(E)=106.433 E(BOND)=302.258 E(ANGL)=417.480 | | E(IMPR)=119.312 E(VDW )=18.179 E(CDIH)=20.068 E(NOE )=30.957 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1710.196 E(kin)=813.249 temperature=1014.239 | | Etotal =896.947 grad(E)=105.076 E(BOND)=284.072 E(ANGL)=413.913 | | E(IMPR)=137.174 E(VDW )=19.256 E(CDIH)=14.099 E(NOE )=28.432 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1704.686 E(kin)=839.995 temperature=1047.595 | | Etotal =864.691 grad(E)=100.885 E(BOND)=304.548 E(ANGL)=378.789 | | E(IMPR)=116.401 E(VDW )=19.511 E(CDIH)=11.214 E(NOE )=34.228 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1704.698 E(kin)=797.489 temperature=994.584 | | Etotal =907.210 grad(E)=103.613 E(BOND)=327.533 E(ANGL)=391.530 | | E(IMPR)=118.428 E(VDW )=20.462 E(CDIH)=16.783 E(NOE )=32.474 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1733.884 E(kin)=789.193 temperature=984.237 | | Etotal =944.691 grad(E)=107.881 E(BOND)=295.936 E(ANGL)=427.098 | | E(IMPR)=155.210 E(VDW )=18.738 E(CDIH)=18.061 E(NOE )=29.648 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1730.269 E(kin)=805.914 temperature=1005.091 | | Etotal =924.355 grad(E)=106.320 E(BOND)=341.095 E(ANGL)=392.512 | | E(IMPR)=113.734 E(VDW )=19.333 E(CDIH)=22.087 E(NOE )=35.595 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1747.587 E(kin)=791.861 temperature=987.566 | | Etotal =955.726 grad(E)=106.711 E(BOND)=343.071 E(ANGL)=438.619 | | E(IMPR)=103.905 E(VDW )=18.337 E(CDIH)=23.884 E(NOE )=27.910 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2553.304 E(kin)=791.266 temperature=986.823 | | Etotal =1762.038 grad(E)=121.345 E(BOND)=347.581 E(ANGL)=415.051 | | E(IMPR)=97.328 E(VDW )=11.692 E(CDIH)=858.372 E(NOE )=32.014 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1544.893 E(kin)=757.766 temperature=945.044 | | Etotal =787.127 grad(E)=82.166 E(BOND)=236.069 E(ANGL)=336.394 | | E(IMPR)=77.846 E(VDW )=13.456 E(CDIH)=33.853 E(NOE )=89.509 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994783 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1549.531 E(kin)=757.766 temperature=945.044 | | Etotal =791.765 grad(E)=82.169 E(BOND)=236.069 E(ANGL)=336.394 | | E(IMPR)=77.846 E(VDW )=18.094 E(CDIH)=33.853 E(NOE )=89.509 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1506.410 E(kin)=730.831 temperature=911.452 | | Etotal =775.578 grad(E)=81.706 E(BOND)=245.829 E(ANGL)=357.975 | | E(IMPR)=79.122 E(VDW )=13.474 E(CDIH)=41.784 E(NOE )=37.395 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01272 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1510.824 E(kin)=730.831 temperature=911.452 | | Etotal =779.992 grad(E)=81.711 E(BOND)=245.829 E(ANGL)=357.975 | | E(IMPR)=79.122 E(VDW )=17.888 E(CDIH)=41.784 E(NOE )=37.395 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1457.809 E(kin)=678.304 temperature=845.943 | | Etotal =779.506 grad(E)=80.571 E(BOND)=224.132 E(ANGL)=354.337 | | E(IMPR)=77.889 E(VDW )=26.195 E(CDIH)=50.459 E(NOE )=46.493 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995227 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1466.941 E(kin)=678.304 temperature=845.943 | | Etotal =788.637 grad(E)=80.573 E(BOND)=224.132 E(ANGL)=354.337 | | E(IMPR)=77.889 E(VDW )=35.327 E(CDIH)=50.459 E(NOE )=46.493 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1322.740 E(kin)=628.412 temperature=783.720 | | Etotal =694.328 grad(E)=78.688 E(BOND)=218.948 E(ANGL)=288.805 | | E(IMPR)=73.980 E(VDW )=24.345 E(CDIH)=40.170 E(NOE )=48.080 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979651 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1330.842 E(kin)=628.412 temperature=783.720 | | Etotal =702.430 grad(E)=78.688 E(BOND)=218.948 E(ANGL)=288.805 | | E(IMPR)=73.980 E(VDW )=32.447 E(CDIH)=40.170 E(NOE )=48.080 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1268.502 E(kin)=605.942 temperature=755.697 | | Etotal =662.560 grad(E)=75.508 E(BOND)=174.288 E(ANGL)=308.705 | | E(IMPR)=70.198 E(VDW )=20.785 E(CDIH)=39.285 E(NOE )=49.300 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00760 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1274.927 E(kin)=605.942 temperature=755.697 | | Etotal =668.985 grad(E)=75.508 E(BOND)=174.288 E(ANGL)=308.705 | | E(IMPR)=70.198 E(VDW )=27.210 E(CDIH)=39.285 E(NOE )=49.300 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1192.513 E(kin)=543.789 temperature=678.184 | | Etotal =648.724 grad(E)=80.675 E(BOND)=197.156 E(ANGL)=249.656 | | E(IMPR)=96.269 E(VDW )=29.505 E(CDIH)=20.794 E(NOE )=55.345 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968834 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1201.580 E(kin)=543.789 temperature=678.184 | | Etotal =657.791 grad(E)=80.670 E(BOND)=197.156 E(ANGL)=249.656 | | E(IMPR)=96.269 E(VDW )=38.572 E(CDIH)=20.794 E(NOE )=55.345 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1149.902 E(kin)=502.231 temperature=626.355 | | Etotal =647.670 grad(E)=77.293 E(BOND)=214.260 E(ANGL)=262.529 | | E(IMPR)=57.673 E(VDW )=36.358 E(CDIH)=40.993 E(NOE )=35.856 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963623 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1160.928 E(kin)=502.231 temperature=626.355 | | Etotal =658.697 grad(E)=77.292 E(BOND)=214.260 E(ANGL)=262.529 | | E(IMPR)=57.673 E(VDW )=47.385 E(CDIH)=40.993 E(NOE )=35.856 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1054.800 E(kin)=473.247 temperature=590.208 | | Etotal =581.552 grad(E)=72.874 E(BOND)=162.952 E(ANGL)=254.441 | | E(IMPR)=75.945 E(VDW )=29.573 E(CDIH)=13.327 E(NOE )=45.315 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983680 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1062.950 E(kin)=473.247 temperature=590.208 | | Etotal =589.702 grad(E)=72.891 E(BOND)=162.952 E(ANGL)=254.441 | | E(IMPR)=75.945 E(VDW )=37.723 E(CDIH)=13.327 E(NOE )=45.315 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=991.807 E(kin)=422.911 temperature=527.431 | | Etotal =568.897 grad(E)=74.105 E(BOND)=175.537 E(ANGL)=216.701 | | E(IMPR)=57.538 E(VDW )=32.140 E(CDIH)=25.878 E(NOE )=61.103 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958965 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1000.010 E(kin)=422.911 temperature=527.431 | | Etotal =577.100 grad(E)=74.101 E(BOND)=175.537 E(ANGL)=216.701 | | E(IMPR)=57.538 E(VDW )=40.343 E(CDIH)=25.878 E(NOE )=61.103 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=913.616 E(kin)=396.354 temperature=494.311 | | Etotal =517.262 grad(E)=69.368 E(BOND)=149.394 E(ANGL)=226.872 | | E(IMPR)=46.505 E(VDW )=29.714 E(CDIH)=22.070 E(NOE )=42.708 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988622 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=920.501 E(kin)=396.354 temperature=494.311 | | Etotal =524.147 grad(E)=69.382 E(BOND)=149.394 E(ANGL)=226.872 | | E(IMPR)=46.505 E(VDW )=36.599 E(CDIH)=22.070 E(NOE )=42.708 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=835.754 E(kin)=341.388 temperature=425.760 | | Etotal =494.366 grad(E)=68.581 E(BOND)=140.701 E(ANGL)=199.407 | | E(IMPR)=48.496 E(VDW )=24.691 E(CDIH)=29.835 E(NOE )=51.237 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.946133 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=840.640 E(kin)=341.388 temperature=425.760 | | Etotal =499.252 grad(E)=68.589 E(BOND)=140.701 E(ANGL)=199.407 | | E(IMPR)=48.496 E(VDW )=29.577 E(CDIH)=29.835 E(NOE )=51.237 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=760.256 E(kin)=314.914 temperature=392.743 | | Etotal =445.342 grad(E)=60.280 E(BOND)=113.075 E(ANGL)=184.309 | | E(IMPR)=52.137 E(VDW )=27.762 E(CDIH)=15.284 E(NOE )=52.776 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981859 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=764.943 E(kin)=314.914 temperature=392.743 | | Etotal =450.029 grad(E)=60.282 E(BOND)=113.075 E(ANGL)=184.309 | | E(IMPR)=52.137 E(VDW )=32.449 E(CDIH)=15.284 E(NOE )=52.776 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=672.862 E(kin)=284.322 temperature=354.590 | | Etotal =388.540 grad(E)=58.427 E(BOND)=98.689 E(ANGL)=157.544 | | E(IMPR)=41.748 E(VDW )=24.177 E(CDIH)=14.680 E(NOE )=51.701 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01311 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=676.457 E(kin)=284.322 temperature=354.590 | | Etotal =392.135 grad(E)=58.441 E(BOND)=98.689 E(ANGL)=157.544 | | E(IMPR)=41.748 E(VDW )=27.772 E(CDIH)=14.680 E(NOE )=51.701 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=584.251 E(kin)=248.805 temperature=310.295 | | Etotal =335.447 grad(E)=52.050 E(BOND)=90.141 E(ANGL)=125.705 | | E(IMPR)=26.019 E(VDW )=23.722 E(CDIH)=12.621 E(NOE )=57.238 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03432 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=587.853 E(kin)=248.805 temperature=310.295 | | Etotal =339.049 grad(E)=52.107 E(BOND)=90.141 E(ANGL)=125.705 | | E(IMPR)=26.019 E(VDW )=27.324 E(CDIH)=12.621 E(NOE )=57.238 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.367 E(kin)=207.575 temperature=258.876 | | Etotal =309.792 grad(E)=51.223 E(BOND)=78.036 E(ANGL)=114.743 | | E(IMPR)=30.761 E(VDW )=17.556 E(CDIH)=13.035 E(NOE )=55.659 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03550 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=518.388 E(kin)=207.575 temperature=258.876 | | Etotal =310.813 grad(E)=51.241 E(BOND)=78.036 E(ANGL)=114.743 | | E(IMPR)=30.761 E(VDW )=18.578 E(CDIH)=13.035 E(NOE )=55.659 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=429.011 E(kin)=147.933 temperature=184.494 | | Etotal =281.078 grad(E)=47.451 E(BOND)=71.237 E(ANGL)=103.364 | | E(IMPR)=24.431 E(VDW )=13.064 E(CDIH)=17.216 E(NOE )=51.766 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.922469 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=428.592 E(kin)=147.933 temperature=184.494 | | Etotal =280.659 grad(E)=47.455 E(BOND)=71.237 E(ANGL)=103.364 | | E(IMPR)=24.431 E(VDW )=12.645 E(CDIH)=17.216 E(NOE )=51.766 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=346.881 E(kin)=120.374 temperature=150.124 | | Etotal =226.507 grad(E)=38.966 E(BOND)=56.477 E(ANGL)=73.761 | | E(IMPR)=14.887 E(VDW )=6.753 E(CDIH)=8.062 E(NOE )=66.566 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00083 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=344.920 E(kin)=120.374 temperature=150.124 | | Etotal =224.546 grad(E)=38.941 E(BOND)=56.477 E(ANGL)=73.761 | | E(IMPR)=14.887 E(VDW )=4.792 E(CDIH)=8.062 E(NOE )=66.566 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.480 E(kin)=75.739 temperature=94.457 | | Etotal =184.741 grad(E)=33.364 E(BOND)=32.278 E(ANGL)=60.772 | | E(IMPR)=15.096 E(VDW )=4.879 E(CDIH)=12.986 E(NOE )=58.729 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.944571 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =135.205 grad(E)=3.666 E(BOND)=5.101 E(ANGL)=23.825 | | E(IMPR)=3.734 E(VDW )=32.066 E(CDIH)=12.208 E(NOE )=58.271 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =128.065 grad(E)=2.147 E(BOND)=5.473 E(ANGL)=23.511 | | E(IMPR)=2.909 E(VDW )=25.991 E(CDIH)=11.596 E(NOE )=58.585 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =124.740 grad(E)=1.934 E(BOND)=5.004 E(ANGL)=23.472 | | E(IMPR)=2.937 E(VDW )=23.679 E(CDIH)=11.425 E(NOE )=58.224 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =122.168 grad(E)=2.110 E(BOND)=4.546 E(ANGL)=22.531 | | E(IMPR)=2.870 E(VDW )=22.575 E(CDIH)=11.572 E(NOE )=58.074 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =120.204 grad(E)=1.324 E(BOND)=4.220 E(ANGL)=21.660 | | E(IMPR)=2.836 E(VDW )=22.268 E(CDIH)=11.386 E(NOE )=57.836 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =118.995 grad(E)=1.692 E(BOND)=4.137 E(ANGL)=20.900 | | E(IMPR)=2.878 E(VDW )=21.337 E(CDIH)=11.709 E(NOE )=58.034 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =118.385 grad(E)=0.719 E(BOND)=4.007 E(ANGL)=20.665 | | E(IMPR)=2.812 E(VDW )=20.749 E(CDIH)=11.932 E(NOE )=58.221 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =117.945 grad(E)=0.808 E(BOND)=3.938 E(ANGL)=20.513 | | E(IMPR)=2.815 E(VDW )=20.484 E(CDIH)=11.976 E(NOE )=58.219 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =117.467 grad(E)=0.790 E(BOND)=3.861 E(ANGL)=20.498 | | E(IMPR)=2.717 E(VDW )=19.941 E(CDIH)=12.142 E(NOE )=58.309 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =117.022 grad(E)=0.860 E(BOND)=3.870 E(ANGL)=19.947 | | E(IMPR)=2.729 E(VDW )=20.146 E(CDIH)=11.871 E(NOE )=58.458 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =116.499 grad(E)=0.673 E(BOND)=3.662 E(ANGL)=19.782 | | E(IMPR)=2.729 E(VDW )=19.826 E(CDIH)=11.565 E(NOE )=58.935 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =116.081 grad(E)=0.509 E(BOND)=3.559 E(ANGL)=20.260 | | E(IMPR)=2.833 E(VDW )=19.019 E(CDIH)=11.720 E(NOE )=58.690 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =115.828 grad(E)=0.574 E(BOND)=3.593 E(ANGL)=20.397 | | E(IMPR)=2.842 E(VDW )=18.729 E(CDIH)=11.539 E(NOE )=58.729 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =115.567 grad(E)=0.381 E(BOND)=3.604 E(ANGL)=20.355 | | E(IMPR)=2.862 E(VDW )=18.522 E(CDIH)=11.410 E(NOE )=58.814 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =115.376 grad(E)=0.462 E(BOND)=3.650 E(ANGL)=20.490 | | E(IMPR)=2.784 E(VDW )=18.478 E(CDIH)=11.498 E(NOE )=58.476 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =115.203 grad(E)=0.457 E(BOND)=3.677 E(ANGL)=20.354 | | E(IMPR)=2.779 E(VDW )=18.456 E(CDIH)=11.446 E(NOE )=58.491 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =115.063 grad(E)=0.412 E(BOND)=3.662 E(ANGL)=20.474 | | E(IMPR)=2.775 E(VDW )=18.475 E(CDIH)=11.438 E(NOE )=58.240 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =114.935 grad(E)=0.368 E(BOND)=3.686 E(ANGL)=20.297 | | E(IMPR)=2.784 E(VDW )=18.601 E(CDIH)=11.367 E(NOE )=58.200 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =114.826 grad(E)=0.342 E(BOND)=3.674 E(ANGL)=20.103 | | E(IMPR)=2.785 E(VDW )=18.673 E(CDIH)=11.199 E(NOE )=58.392 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =114.735 grad(E)=0.421 E(BOND)=3.686 E(ANGL)=20.019 | | E(IMPR)=2.740 E(VDW )=18.673 E(CDIH)=11.282 E(NOE )=58.334 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =114.635 grad(E)=0.390 E(BOND)=3.587 E(ANGL)=19.941 | | E(IMPR)=2.724 E(VDW )=18.711 E(CDIH)=11.326 E(NOE )=58.345 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =114.504 grad(E)=0.344 E(BOND)=3.647 E(ANGL)=20.157 | | E(IMPR)=2.834 E(VDW )=18.442 E(CDIH)=11.145 E(NOE )=58.279 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =114.348 grad(E)=0.483 E(BOND)=3.580 E(ANGL)=20.126 | | E(IMPR)=2.833 E(VDW )=18.350 E(CDIH)=11.085 E(NOE )=58.373 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =114.188 grad(E)=0.388 E(BOND)=3.571 E(ANGL)=20.079 | | E(IMPR)=2.832 E(VDW )=18.275 E(CDIH)=11.061 E(NOE )=58.370 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =114.045 grad(E)=0.521 E(BOND)=3.583 E(ANGL)=20.053 | | E(IMPR)=2.765 E(VDW )=18.104 E(CDIH)=10.965 E(NOE )=58.575 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =113.852 grad(E)=0.419 E(BOND)=3.547 E(ANGL)=20.106 | | E(IMPR)=2.819 E(VDW )=17.833 E(CDIH)=11.037 E(NOE )=58.509 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =113.658 grad(E)=0.551 E(BOND)=3.529 E(ANGL)=19.977 | | E(IMPR)=2.925 E(VDW )=17.532 E(CDIH)=10.793 E(NOE )=58.902 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =113.473 grad(E)=0.419 E(BOND)=3.553 E(ANGL)=19.816 | | E(IMPR)=2.835 E(VDW )=17.427 E(CDIH)=10.535 E(NOE )=59.308 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =113.355 grad(E)=0.387 E(BOND)=3.490 E(ANGL)=19.653 | | E(IMPR)=2.807 E(VDW )=17.447 E(CDIH)=10.520 E(NOE )=59.439 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =113.227 grad(E)=0.332 E(BOND)=3.540 E(ANGL)=19.725 | | E(IMPR)=2.822 E(VDW )=17.388 E(CDIH)=10.368 E(NOE )=59.385 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0001 ----------------------- | Etotal =113.126 grad(E)=0.331 E(BOND)=3.541 E(ANGL)=19.728 | | E(IMPR)=2.881 E(VDW )=17.383 E(CDIH)=10.273 E(NOE )=59.321 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =113.052 grad(E)=0.308 E(BOND)=3.526 E(ANGL)=19.764 | | E(IMPR)=2.882 E(VDW )=17.438 E(CDIH)=10.286 E(NOE )=59.155 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =112.970 grad(E)=0.356 E(BOND)=3.479 E(ANGL)=19.801 | | E(IMPR)=2.890 E(VDW )=17.301 E(CDIH)=10.331 E(NOE )=59.168 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =112.891 grad(E)=0.270 E(BOND)=3.515 E(ANGL)=19.656 | | E(IMPR)=2.847 E(VDW )=17.352 E(CDIH)=10.387 E(NOE )=59.134 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =112.853 grad(E)=0.187 E(BOND)=3.495 E(ANGL)=19.665 | | E(IMPR)=2.844 E(VDW )=17.326 E(CDIH)=10.403 E(NOE )=59.120 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =112.812 grad(E)=0.238 E(BOND)=3.464 E(ANGL)=19.707 | | E(IMPR)=2.830 E(VDW )=17.290 E(CDIH)=10.407 E(NOE )=59.113 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =112.755 grad(E)=0.290 E(BOND)=3.475 E(ANGL)=19.736 | | E(IMPR)=2.810 E(VDW )=17.310 E(CDIH)=10.493 E(NOE )=58.931 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =112.706 grad(E)=0.172 E(BOND)=3.436 E(ANGL)=19.757 | | E(IMPR)=2.772 E(VDW )=17.377 E(CDIH)=10.482 E(NOE )=58.882 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =112.675 grad(E)=0.199 E(BOND)=3.490 E(ANGL)=19.711 | | E(IMPR)=2.790 E(VDW )=17.364 E(CDIH)=10.468 E(NOE )=58.852 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =112.628 grad(E)=0.238 E(BOND)=3.484 E(ANGL)=19.627 | | E(IMPR)=2.817 E(VDW )=17.352 E(CDIH)=10.441 E(NOE )=58.906 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.140 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.140 E(NOE)= 44.510 NOEPRI: RMS diff. = 0.087, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.087, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.865476E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.906 Energy= 0.012 C= 1.000 Equil= -70.065 Delta= -6.159 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.437 Energy= 0.032 C= 1.000 Equil= -31.762 Delta= -10.325 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.672 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.67228 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.357897E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.510 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.509711 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.360 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.359607 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_7.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_7.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 8.00000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 543251063. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.29657 0.05328 0.13507 ang. mom. [amu A/ps] : 11862.30801 64481.47876 -20339.69401 kin. ener. [Kcal/mol] : 3.50512 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1615.855 E(kin)=836.326 temperature=1043.020 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1993.293 E(kin)=822.354 temperature=1025.594 | | Etotal =1170.939 grad(E)=60.176 E(BOND)=248.839 E(ANGL)=350.151 | | E(IMPR)=115.983 E(VDW )=10.854 E(CDIH)=168.670 E(NOE )=276.441 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1876.989 E(kin)=843.423 temperature=1051.871 | | Etotal =1033.565 grad(E)=59.716 E(BOND)=233.951 E(ANGL)=344.111 | | E(IMPR)=71.026 E(VDW )=13.060 E(CDIH)=119.886 E(NOE )=251.531 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1779.543 E(kin)=846.015 temperature=1055.103 | | Etotal =933.528 grad(E)=56.576 E(BOND)=191.699 E(ANGL)=359.376 | | E(IMPR)=89.365 E(VDW )=17.163 E(CDIH)=95.128 E(NOE )=180.798 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1744.865 E(kin)=801.680 temperature=999.811 | | Etotal =943.185 grad(E)=54.857 E(BOND)=188.745 E(ANGL)=366.017 | | E(IMPR)=88.732 E(VDW )=19.440 E(CDIH)=103.922 E(NOE )=176.328 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1736.769 E(kin)=813.002 temperature=1013.931 | | Etotal =923.767 grad(E)=57.759 E(BOND)=220.898 E(ANGL)=338.116 | | E(IMPR)=88.483 E(VDW )=18.887 E(CDIH)=102.251 E(NOE )=155.132 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1728.236 E(kin)=798.530 temperature=995.882 | | Etotal =929.706 grad(E)=54.733 E(BOND)=201.369 E(ANGL)=354.195 | | E(IMPR)=88.480 E(VDW )=20.938 E(CDIH)=89.823 E(NOE )=174.901 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1711.740 E(kin)=802.862 temperature=1001.285 | | Etotal =908.878 grad(E)=60.125 E(BOND)=232.269 E(ANGL)=322.372 | | E(IMPR)=84.338 E(VDW )=18.962 E(CDIH)=76.018 E(NOE )=174.920 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1663.159 E(kin)=779.531 temperature=972.188 | | Etotal =883.629 grad(E)=56.811 E(BOND)=197.970 E(ANGL)=333.215 | | E(IMPR)=93.918 E(VDW )=19.149 E(CDIH)=78.288 E(NOE )=161.089 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1713.161 E(kin)=813.957 temperature=1015.122 | | Etotal =899.204 grad(E)=54.763 E(BOND)=223.727 E(ANGL)=333.078 | | E(IMPR)=86.290 E(VDW )=22.145 E(CDIH)=80.163 E(NOE )=153.800 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1678.975 E(kin)=801.993 temperature=1000.201 | | Etotal =876.982 grad(E)=58.759 E(BOND)=198.892 E(ANGL)=344.327 | | E(IMPR)=86.992 E(VDW )=26.299 E(CDIH)=91.233 E(NOE )=129.238 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1697.851 E(kin)=795.867 temperature=992.561 | | Etotal =901.984 grad(E)=56.959 E(BOND)=239.770 E(ANGL)=324.177 | | E(IMPR)=72.656 E(VDW )=28.335 E(CDIH)=108.229 E(NOE )=128.816 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1702.558 E(kin)=806.892 temperature=1006.311 | | Etotal =895.665 grad(E)=56.822 E(BOND)=184.281 E(ANGL)=362.958 | | E(IMPR)=69.947 E(VDW )=26.345 E(CDIH)=118.271 E(NOE )=133.864 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1736.369 E(kin)=814.894 temperature=1016.290 | | Etotal =921.476 grad(E)=56.841 E(BOND)=206.900 E(ANGL)=352.973 | | E(IMPR)=74.692 E(VDW )=23.815 E(CDIH)=115.796 E(NOE )=147.300 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1741.539 E(kin)=783.440 temperature=977.064 | | Etotal =958.098 grad(E)=59.174 E(BOND)=263.877 E(ANGL)=326.182 | | E(IMPR)=94.362 E(VDW )=25.457 E(CDIH)=113.427 E(NOE )=134.793 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1673.505 E(kin)=821.870 temperature=1024.991 | | Etotal =851.634 grad(E)=53.968 E(BOND)=188.482 E(ANGL)=352.574 | | E(IMPR)=91.041 E(VDW )=25.500 E(CDIH)=98.089 E(NOE )=95.949 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1624.496 E(kin)=799.790 temperature=997.454 | | Etotal =824.705 grad(E)=54.819 E(BOND)=199.627 E(ANGL)=377.931 | | E(IMPR)=85.206 E(VDW )=26.120 E(CDIH)=103.168 E(NOE )=32.653 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1574.819 E(kin)=812.990 temperature=1013.917 | | Etotal =761.828 grad(E)=54.569 E(BOND)=177.409 E(ANGL)=337.938 | | E(IMPR)=93.843 E(VDW )=25.439 E(CDIH)=83.295 E(NOE )=43.904 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1568.887 E(kin)=777.163 temperature=969.235 | | Etotal =791.724 grad(E)=56.434 E(BOND)=181.953 E(ANGL)=362.769 | | E(IMPR)=84.489 E(VDW )=22.312 E(CDIH)=102.568 E(NOE )=37.632 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1555.008 E(kin)=823.723 temperature=1027.302 | | Etotal =731.285 grad(E)=52.704 E(BOND)=176.126 E(ANGL)=319.206 | | E(IMPR)=70.247 E(VDW )=21.538 E(CDIH)=103.274 E(NOE )=40.893 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1506.808 E(kin)=776.438 temperature=968.331 | | Etotal =730.370 grad(E)=53.053 E(BOND)=178.024 E(ANGL)=332.415 | | E(IMPR)=82.302 E(VDW )=21.515 E(CDIH)=76.246 E(NOE )=39.869 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1533.528 E(kin)=781.109 temperature=974.156 | | Etotal =752.419 grad(E)=55.858 E(BOND)=184.818 E(ANGL)=338.458 | | E(IMPR)=80.987 E(VDW )=20.067 E(CDIH)=95.084 E(NOE )=33.006 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1550.678 E(kin)=804.052 temperature=1002.769 | | Etotal =746.626 grad(E)=52.363 E(BOND)=183.654 E(ANGL)=348.340 | | E(IMPR)=76.624 E(VDW )=20.160 E(CDIH)=91.737 E(NOE )=26.111 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1546.828 E(kin)=819.394 temperature=1021.902 | | Etotal =727.435 grad(E)=52.094 E(BOND)=164.298 E(ANGL)=364.543 | | E(IMPR)=85.001 E(VDW )=15.834 E(CDIH)=73.497 E(NOE )=24.262 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1543.266 E(kin)=792.097 temperature=987.860 | | Etotal =751.168 grad(E)=53.898 E(BOND)=161.096 E(ANGL)=380.394 | | E(IMPR)=78.130 E(VDW )=16.633 E(CDIH)=86.037 E(NOE )=28.880 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1545.000 E(kin)=779.906 temperature=972.656 | | Etotal =765.093 grad(E)=54.716 E(BOND)=178.449 E(ANGL)=363.329 | | E(IMPR)=88.535 E(VDW )=18.659 E(CDIH)=87.919 E(NOE )=28.202 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1556.174 E(kin)=778.735 temperature=971.196 | | Etotal =777.439 grad(E)=52.902 E(BOND)=179.676 E(ANGL)=376.089 | | E(IMPR)=91.178 E(VDW )=19.217 E(CDIH)=82.355 E(NOE )=28.924 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1557.262 E(kin)=817.430 temperature=1019.454 | | Etotal =739.832 grad(E)=52.360 E(BOND)=185.934 E(ANGL)=346.312 | | E(IMPR)=75.575 E(VDW )=19.232 E(CDIH)=73.721 E(NOE )=39.058 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1533.079 E(kin)=818.859 temperature=1021.236 | | Etotal =714.220 grad(E)=54.346 E(BOND)=192.446 E(ANGL)=321.251 | | E(IMPR)=75.911 E(VDW )=18.561 E(CDIH)=82.059 E(NOE )=23.992 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1519.914 E(kin)=793.244 temperature=989.290 | | Etotal =726.671 grad(E)=54.090 E(BOND)=201.346 E(ANGL)=319.175 | | E(IMPR)=81.830 E(VDW )=21.559 E(CDIH)=76.601 E(NOE )=26.160 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1556.023 E(kin)=797.893 temperature=995.088 | | Etotal =758.130 grad(E)=51.666 E(BOND)=182.752 E(ANGL)=357.829 | | E(IMPR)=98.785 E(VDW )=21.224 E(CDIH)=71.488 E(NOE )=26.051 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1600.979 E(kin)=825.951 temperature=1030.080 | | Etotal =775.029 grad(E)=53.083 E(BOND)=181.339 E(ANGL)=344.957 | | E(IMPR)=101.220 E(VDW )=20.921 E(CDIH)=81.458 E(NOE )=45.134 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1638.521 E(kin)=793.825 temperature=990.014 | | Etotal =844.696 grad(E)=56.119 E(BOND)=211.264 E(ANGL)=344.953 | | E(IMPR)=126.106 E(VDW )=19.272 E(CDIH)=98.876 E(NOE )=44.226 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1595.585 E(kin)=816.860 temperature=1018.742 | | Etotal =778.725 grad(E)=54.926 E(BOND)=178.260 E(ANGL)=371.065 | | E(IMPR)=95.251 E(VDW )=17.047 E(CDIH)=81.912 E(NOE )=35.189 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1572.410 E(kin)=781.537 temperature=974.690 | | Etotal =790.872 grad(E)=56.803 E(BOND)=191.927 E(ANGL)=339.026 | | E(IMPR)=100.982 E(VDW )=17.885 E(CDIH)=102.414 E(NOE )=38.638 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1550.803 E(kin)=794.195 temperature=990.476 | | Etotal =756.608 grad(E)=54.431 E(BOND)=191.993 E(ANGL)=364.100 | | E(IMPR)=68.745 E(VDW )=21.881 E(CDIH)=72.534 E(NOE )=37.355 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1576.270 E(kin)=772.132 temperature=962.960 | | Etotal =804.139 grad(E)=54.555 E(BOND)=199.564 E(ANGL)=386.544 | | E(IMPR)=93.242 E(VDW )=26.108 E(CDIH)=74.494 E(NOE )=24.187 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1608.446 E(kin)=779.026 temperature=971.558 | | Etotal =829.420 grad(E)=54.472 E(BOND)=196.494 E(ANGL)=397.634 | | E(IMPR)=91.518 E(VDW )=31.624 E(CDIH)=86.819 E(NOE )=25.331 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1579.490 E(kin)=822.651 temperature=1025.965 | | Etotal =756.839 grad(E)=53.606 E(BOND)=188.886 E(ANGL)=349.997 | | E(IMPR)=66.415 E(VDW )=34.272 E(CDIH)=87.646 E(NOE )=29.624 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1559.816 E(kin)=823.612 temperature=1027.163 | | Etotal =736.204 grad(E)=52.008 E(BOND)=205.059 E(ANGL)=314.276 | | E(IMPR)=78.199 E(VDW )=40.015 E(CDIH)=71.259 E(NOE )=27.396 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1593.251 E(kin)=769.647 temperature=959.861 | | Etotal =823.604 grad(E)=57.330 E(BOND)=214.825 E(ANGL)=376.429 | | E(IMPR)=77.482 E(VDW )=43.253 E(CDIH)=71.750 E(NOE )=39.864 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1638.390 E(kin)=826.165 temperature=1030.347 | | Etotal =812.226 grad(E)=54.633 E(BOND)=198.372 E(ANGL)=362.638 | | E(IMPR)=94.257 E(VDW )=45.244 E(CDIH)=76.129 E(NOE )=35.586 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1567.061 E(kin)=790.147 temperature=985.428 | | Etotal =776.915 grad(E)=57.375 E(BOND)=193.251 E(ANGL)=352.570 | | E(IMPR)=97.260 E(VDW )=39.973 E(CDIH)=72.103 E(NOE )=21.757 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1557.187 E(kin)=803.451 temperature=1002.020 | | Etotal =753.736 grad(E)=54.276 E(BOND)=203.506 E(ANGL)=340.035 | | E(IMPR)=83.640 E(VDW )=41.476 E(CDIH)=55.140 E(NOE )=29.939 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1568.946 E(kin)=775.079 temperature=966.636 | | Etotal =793.867 grad(E)=57.497 E(BOND)=217.870 E(ANGL)=372.910 | | E(IMPR)=75.490 E(VDW )=45.287 E(CDIH)=59.151 E(NOE )=23.158 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1587.583 E(kin)=793.321 temperature=989.386 | | Etotal =794.262 grad(E)=57.227 E(BOND)=195.897 E(ANGL)=365.534 | | E(IMPR)=83.512 E(VDW )=49.591 E(CDIH)=66.398 E(NOE )=33.331 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1584.682 E(kin)=845.486 temperature=1054.443 | | Etotal =739.196 grad(E)=55.123 E(BOND)=203.621 E(ANGL)=310.939 | | E(IMPR)=82.478 E(VDW )=55.505 E(CDIH)=61.793 E(NOE )=24.861 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1603.526 E(kin)=768.124 temperature=957.962 | | Etotal =835.401 grad(E)=56.740 E(BOND)=214.036 E(ANGL)=375.682 | | E(IMPR)=99.892 E(VDW )=62.156 E(CDIH)=64.623 E(NOE )=19.013 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1560.932 E(kin)=802.391 temperature=1000.697 | | Etotal =758.541 grad(E)=54.895 E(BOND)=214.411 E(ANGL)=327.425 | | E(IMPR)=78.034 E(VDW )=65.652 E(CDIH)=58.198 E(NOE )=14.822 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1582.518 E(kin)=789.221 temperature=984.273 | | Etotal =793.296 grad(E)=58.155 E(BOND)=206.342 E(ANGL)=356.017 | | E(IMPR)=97.966 E(VDW )=63.614 E(CDIH)=51.206 E(NOE )=18.152 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1577.732 E(kin)=798.631 temperature=996.008 | | Etotal =779.102 grad(E)=55.441 E(BOND)=194.998 E(ANGL)=368.580 | | E(IMPR)=78.585 E(VDW )=58.306 E(CDIH)=49.744 E(NOE )=28.888 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1522.792 E(kin)=790.856 temperature=986.312 | | Etotal =731.935 grad(E)=56.564 E(BOND)=206.469 E(ANGL)=326.116 | | E(IMPR)=84.086 E(VDW )=47.580 E(CDIH)=40.939 E(NOE )=26.744 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1532.130 E(kin)=800.424 temperature=998.244 | | Etotal =731.706 grad(E)=52.739 E(BOND)=198.270 E(ANGL)=338.422 | | E(IMPR)=90.815 E(VDW )=48.397 E(CDIH)=44.688 E(NOE )=11.113 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1535.089 E(kin)=820.001 temperature=1022.659 | | Etotal =715.088 grad(E)=55.454 E(BOND)=186.106 E(ANGL)=348.758 | | E(IMPR)=81.102 E(VDW )=49.227 E(CDIH)=32.088 E(NOE )=17.807 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1540.721 E(kin)=789.394 temperature=984.488 | | Etotal =751.327 grad(E)=55.144 E(BOND)=193.206 E(ANGL)=348.290 | | E(IMPR)=85.086 E(VDW )=50.868 E(CDIH)=39.331 E(NOE )=34.546 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1544.971 E(kin)=766.095 temperature=955.432 | | Etotal =778.875 grad(E)=56.091 E(BOND)=205.685 E(ANGL)=355.385 | | E(IMPR)=96.020 E(VDW )=53.524 E(CDIH)=42.709 E(NOE )=25.551 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1562.958 E(kin)=837.013 temperature=1043.876 | | Etotal =725.945 grad(E)=54.906 E(BOND)=192.382 E(ANGL)=337.753 | | E(IMPR)=76.652 E(VDW )=58.609 E(CDIH)=36.389 E(NOE )=24.161 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1556.059 E(kin)=817.791 temperature=1019.903 | | Etotal =738.268 grad(E)=55.941 E(BOND)=219.928 E(ANGL)=302.797 | | E(IMPR)=89.316 E(VDW )=56.998 E(CDIH)=47.754 E(NOE )=21.475 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1561.285 E(kin)=781.775 temperature=974.987 | | Etotal =779.510 grad(E)=56.086 E(BOND)=209.879 E(ANGL)=372.817 | | E(IMPR)=84.859 E(VDW )=51.137 E(CDIH)=47.460 E(NOE )=13.357 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1573.278 E(kin)=780.406 temperature=973.280 | | Etotal =792.872 grad(E)=55.153 E(BOND)=214.501 E(ANGL)=372.427 | | E(IMPR)=96.303 E(VDW )=48.782 E(CDIH)=42.642 E(NOE )=18.216 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1601.578 E(kin)=777.799 temperature=970.028 | | Etotal =823.779 grad(E)=58.784 E(BOND)=248.471 E(ANGL)=363.551 | | E(IMPR)=112.852 E(VDW )=43.730 E(CDIH)=39.502 E(NOE )=15.673 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1560.036 E(kin)=777.611 temperature=969.793 | | Etotal =782.425 grad(E)=56.196 E(BOND)=218.180 E(ANGL)=346.197 | | E(IMPR)=98.223 E(VDW )=44.358 E(CDIH)=52.231 E(NOE )=23.238 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1588.502 E(kin)=795.890 temperature=992.590 | | Etotal =792.612 grad(E)=58.706 E(BOND)=214.723 E(ANGL)=366.995 | | E(IMPR)=87.876 E(VDW )=47.606 E(CDIH)=57.279 E(NOE )=18.132 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1555.661 E(kin)=799.386 temperature=996.950 | | Etotal =756.275 grad(E)=57.600 E(BOND)=210.775 E(ANGL)=335.498 | | E(IMPR)=103.813 E(VDW )=48.041 E(CDIH)=42.190 E(NOE )=15.958 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1525.561 E(kin)=818.771 temperature=1021.126 | | Etotal =706.790 grad(E)=55.691 E(BOND)=180.977 E(ANGL)=342.862 | | E(IMPR)=68.063 E(VDW )=45.924 E(CDIH)=44.551 E(NOE )=24.412 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1539.356 E(kin)=788.343 temperature=983.177 | | Etotal =751.013 grad(E)=57.910 E(BOND)=224.223 E(ANGL)=333.208 | | E(IMPR)=80.519 E(VDW )=43.127 E(CDIH)=46.115 E(NOE )=23.821 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1552.461 E(kin)=824.391 temperature=1028.135 | | Etotal =728.070 grad(E)=56.672 E(BOND)=192.782 E(ANGL)=342.722 | | E(IMPR)=91.871 E(VDW )=40.140 E(CDIH)=44.479 E(NOE )=16.076 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1597.595 E(kin)=831.471 temperature=1036.965 | | Etotal =766.124 grad(E)=57.463 E(BOND)=232.509 E(ANGL)=349.692 | | E(IMPR)=88.042 E(VDW )=38.274 E(CDIH)=37.935 E(NOE )=19.671 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1531.718 E(kin)=847.341 temperature=1056.757 | | Etotal =684.377 grad(E)=57.302 E(BOND)=190.177 E(ANGL)=349.012 | | E(IMPR)=56.650 E(VDW )=32.431 E(CDIH)=35.029 E(NOE )=21.078 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1562.319 E(kin)=802.723 temperature=1001.112 | | Etotal =759.596 grad(E)=58.554 E(BOND)=248.758 E(ANGL)=338.265 | | E(IMPR)=69.809 E(VDW )=31.959 E(CDIH)=44.134 E(NOE )=26.672 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1518.006 E(kin)=765.363 temperature=954.518 | | Etotal =752.644 grad(E)=59.697 E(BOND)=226.609 E(ANGL)=362.512 | | E(IMPR)=89.514 E(VDW )=30.671 E(CDIH)=30.625 E(NOE )=12.711 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1527.612 E(kin)=792.818 temperature=988.758 | | Etotal =734.795 grad(E)=57.125 E(BOND)=202.209 E(ANGL)=367.951 | | E(IMPR)=68.527 E(VDW )=32.478 E(CDIH)=36.612 E(NOE )=27.017 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1533.926 E(kin)=814.332 temperature=1015.589 | | Etotal =719.594 grad(E)=55.771 E(BOND)=223.872 E(ANGL)=315.271 | | E(IMPR)=84.917 E(VDW )=29.768 E(CDIH)=45.815 E(NOE )=19.950 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1554.443 E(kin)=830.945 temperature=1036.308 | | Etotal =723.498 grad(E)=55.903 E(BOND)=214.954 E(ANGL)=353.495 | | E(IMPR)=65.410 E(VDW )=24.212 E(CDIH)=48.064 E(NOE )=17.362 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1520.483 E(kin)=794.043 temperature=990.287 | | Etotal =726.440 grad(E)=58.488 E(BOND)=213.604 E(ANGL)=345.740 | | E(IMPR)=79.773 E(VDW )=20.887 E(CDIH)=41.515 E(NOE )=24.921 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1551.987 E(kin)=813.549 temperature=1014.613 | | Etotal =738.438 grad(E)=57.717 E(BOND)=226.338 E(ANGL)=354.247 | | E(IMPR)=68.271 E(VDW )=18.783 E(CDIH)=44.873 E(NOE )=25.925 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1540.836 E(kin)=781.936 temperature=975.187 | | Etotal =758.900 grad(E)=58.636 E(BOND)=202.903 E(ANGL)=362.574 | | E(IMPR)=89.125 E(VDW )=18.584 E(CDIH)=60.097 E(NOE )=25.617 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1570.430 E(kin)=775.189 temperature=966.772 | | Etotal =795.241 grad(E)=59.641 E(BOND)=209.935 E(ANGL)=391.971 | | E(IMPR)=96.461 E(VDW )=17.018 E(CDIH)=55.887 E(NOE )=23.969 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1525.229 E(kin)=806.001 temperature=1005.199 | | Etotal =719.228 grad(E)=58.241 E(BOND)=238.134 E(ANGL)=322.573 | | E(IMPR)=71.527 E(VDW )=17.400 E(CDIH)=55.605 E(NOE )=13.989 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1514.107 E(kin)=782.592 temperature=976.005 | | Etotal =731.515 grad(E)=57.891 E(BOND)=198.106 E(ANGL)=357.266 | | E(IMPR)=100.654 E(VDW )=15.295 E(CDIH)=47.885 E(NOE )=12.310 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1534.547 E(kin)=827.792 temperature=1032.377 | | Etotal =706.755 grad(E)=56.314 E(BOND)=205.587 E(ANGL)=317.318 | | E(IMPR)=92.700 E(VDW )=14.233 E(CDIH)=64.338 E(NOE )=12.578 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1563.956 E(kin)=815.105 temperature=1016.553 | | Etotal =748.852 grad(E)=58.800 E(BOND)=229.967 E(ANGL)=335.449 | | E(IMPR)=97.579 E(VDW )=15.122 E(CDIH)=58.739 E(NOE )=11.997 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1582.512 E(kin)=823.608 temperature=1027.159 | | Etotal =758.904 grad(E)=58.725 E(BOND)=224.326 E(ANGL)=364.173 | | E(IMPR)=84.119 E(VDW )=18.257 E(CDIH)=44.715 E(NOE )=23.315 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1607.852 E(kin)=791.861 temperature=987.566 | | Etotal =815.991 grad(E)=59.851 E(BOND)=232.028 E(ANGL)=399.472 | | E(IMPR)=84.767 E(VDW )=19.584 E(CDIH)=52.399 E(NOE )=27.741 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1514.500 E(kin)=793.049 temperature=989.047 | | Etotal =721.452 grad(E)=56.030 E(BOND)=208.907 E(ANGL)=341.159 | | E(IMPR)=82.985 E(VDW )=24.815 E(CDIH)=48.969 E(NOE )=14.617 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1595.651 E(kin)=794.987 temperature=991.464 | | Etotal =800.664 grad(E)=60.273 E(BOND)=228.050 E(ANGL)=360.091 | | E(IMPR)=121.205 E(VDW )=27.950 E(CDIH)=51.964 E(NOE )=11.405 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1575.682 E(kin)=832.517 temperature=1038.269 | | Etotal =743.165 grad(E)=59.416 E(BOND)=259.214 E(ANGL)=309.654 | | E(IMPR)=83.236 E(VDW )=28.613 E(CDIH)=39.163 E(NOE )=23.286 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1605.759 E(kin)=798.664 temperature=996.049 | | Etotal =807.095 grad(E)=59.785 E(BOND)=247.142 E(ANGL)=354.084 | | E(IMPR)=90.726 E(VDW )=28.033 E(CDIH)=43.145 E(NOE )=43.966 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1565.760 E(kin)=842.788 temperature=1051.079 | | Etotal =722.972 grad(E)=57.488 E(BOND)=212.601 E(ANGL)=339.028 | | E(IMPR)=98.569 E(VDW )=23.367 E(CDIH)=36.458 E(NOE )=12.949 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1604.741 E(kin)=832.990 temperature=1038.860 | | Etotal =771.751 grad(E)=58.862 E(BOND)=245.874 E(ANGL)=338.114 | | E(IMPR)=92.278 E(VDW )=18.053 E(CDIH)=43.782 E(NOE )=33.650 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1550.580 E(kin)=797.466 temperature=994.556 | | Etotal =753.114 grad(E)=59.272 E(BOND)=228.290 E(ANGL)=371.448 | | E(IMPR)=79.921 E(VDW )=15.830 E(CDIH)=35.804 E(NOE )=21.821 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1551.383 E(kin)=802.975 temperature=1001.426 | | Etotal =748.408 grad(E)=58.941 E(BOND)=217.973 E(ANGL)=361.349 | | E(IMPR)=87.843 E(VDW )=16.086 E(CDIH)=35.712 E(NOE )=29.445 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1534.042 E(kin)=810.938 temperature=1011.357 | | Etotal =723.105 grad(E)=59.115 E(BOND)=232.919 E(ANGL)=352.889 | | E(IMPR)=69.748 E(VDW )=14.785 E(CDIH)=32.549 E(NOE )=20.215 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1503.802 E(kin)=756.337 temperature=943.262 | | Etotal =747.465 grad(E)=61.423 E(BOND)=250.235 E(ANGL)=331.758 | | E(IMPR)=97.426 E(VDW )=15.715 E(CDIH)=37.057 E(NOE )=15.275 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1541.959 E(kin)=800.493 temperature=998.331 | | Etotal =741.466 grad(E)=60.263 E(BOND)=231.383 E(ANGL)=357.393 | | E(IMPR)=76.006 E(VDW )=13.686 E(CDIH)=47.229 E(NOE )=15.769 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1550.468 E(kin)=754.415 temperature=940.865 | | Etotal =796.053 grad(E)=62.577 E(BOND)=227.152 E(ANGL)=411.545 | | E(IMPR)=82.762 E(VDW )=14.017 E(CDIH)=38.002 E(NOE )=22.575 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1574.018 E(kin)=803.846 temperature=1002.512 | | Etotal =770.172 grad(E)=62.289 E(BOND)=214.796 E(ANGL)=377.147 | | E(IMPR)=99.745 E(VDW )=14.374 E(CDIH)=27.939 E(NOE )=36.171 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1533.687 E(kin)=818.532 temperature=1020.828 | | Etotal =715.155 grad(E)=57.236 E(BOND)=230.427 E(ANGL)=327.967 | | E(IMPR)=88.270 E(VDW )=12.748 E(CDIH)=32.014 E(NOE )=23.729 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1500.134 E(kin)=785.134 temperature=979.176 | | Etotal =715.000 grad(E)=60.230 E(BOND)=219.926 E(ANGL)=346.499 | | E(IMPR)=82.818 E(VDW )=14.545 E(CDIH)=37.416 E(NOE )=13.794 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1542.451 E(kin)=833.285 temperature=1039.228 | | Etotal =709.165 grad(E)=60.177 E(BOND)=229.040 E(ANGL)=341.242 | | E(IMPR)=65.367 E(VDW )=13.546 E(CDIH)=37.027 E(NOE )=22.944 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1533.778 E(kin)=751.029 temperature=936.642 | | Etotal =782.748 grad(E)=63.878 E(BOND)=251.209 E(ANGL)=397.841 | | E(IMPR)=71.200 E(VDW )=12.230 E(CDIH)=36.746 E(NOE )=13.523 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1539.619 E(kin)=808.922 temperature=1008.843 | | Etotal =730.697 grad(E)=60.299 E(BOND)=195.047 E(ANGL)=370.182 | | E(IMPR)=94.027 E(VDW )=14.772 E(CDIH)=48.294 E(NOE )=8.374 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1539.257 E(kin)=795.366 temperature=991.936 | | Etotal =743.891 grad(E)=61.128 E(BOND)=234.297 E(ANGL)=348.073 | | E(IMPR)=75.700 E(VDW )=16.916 E(CDIH)=59.181 E(NOE )=9.725 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1513.232 E(kin)=775.084 temperature=966.642 | | Etotal =738.148 grad(E)=60.898 E(BOND)=235.777 E(ANGL)=333.258 | | E(IMPR)=84.705 E(VDW )=16.096 E(CDIH)=51.850 E(NOE )=16.461 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1543.812 E(kin)=816.680 temperature=1018.519 | | Etotal =727.132 grad(E)=58.622 E(BOND)=230.835 E(ANGL)=338.320 | | E(IMPR)=85.596 E(VDW )=15.253 E(CDIH)=36.926 E(NOE )=20.201 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1533.774 E(kin)=783.740 temperature=977.437 | | Etotal =750.034 grad(E)=59.540 E(BOND)=230.098 E(ANGL)=381.075 | | E(IMPR)=84.907 E(VDW )=16.689 E(CDIH)=28.265 E(NOE )=9.000 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1550.410 E(kin)=807.834 temperature=1007.485 | | Etotal =742.576 grad(E)=58.986 E(BOND)=232.432 E(ANGL)=335.967 | | E(IMPR)=103.864 E(VDW )=15.521 E(CDIH)=39.057 E(NOE )=15.734 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1584.733 E(kin)=796.268 temperature=993.061 | | Etotal =788.465 grad(E)=58.669 E(BOND)=200.735 E(ANGL)=412.273 | | E(IMPR)=103.770 E(VDW )=17.707 E(CDIH)=36.832 E(NOE )=17.148 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1597.186 E(kin)=794.653 temperature=991.047 | | Etotal =802.533 grad(E)=61.974 E(BOND)=235.515 E(ANGL)=366.858 | | E(IMPR)=107.142 E(VDW )=19.783 E(CDIH)=43.489 E(NOE )=29.746 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1585.662 E(kin)=799.147 temperature=996.652 | | Etotal =786.515 grad(E)=61.945 E(BOND)=232.667 E(ANGL)=394.903 | | E(IMPR)=66.028 E(VDW )=19.661 E(CDIH)=51.394 E(NOE )=21.862 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1577.812 E(kin)=810.768 temperature=1011.145 | | Etotal =767.044 grad(E)=59.455 E(BOND)=210.045 E(ANGL)=393.776 | | E(IMPR)=74.625 E(VDW )=17.406 E(CDIH)=47.426 E(NOE )=23.766 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1592.736 E(kin)=769.658 temperature=959.875 | | Etotal =823.077 grad(E)=64.991 E(BOND)=242.795 E(ANGL)=435.223 | | E(IMPR)=71.999 E(VDW )=15.933 E(CDIH)=41.819 E(NOE )=15.309 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1583.625 E(kin)=792.530 temperature=988.400 | | Etotal =791.095 grad(E)=61.639 E(BOND)=252.369 E(ANGL)=386.000 | | E(IMPR)=71.456 E(VDW )=15.106 E(CDIH)=49.586 E(NOE )=16.577 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1570.203 E(kin)=829.451 temperature=1034.446 | | Etotal =740.752 grad(E)=61.114 E(BOND)=217.310 E(ANGL)=363.153 | | E(IMPR)=71.889 E(VDW )=17.072 E(CDIH)=51.817 E(NOE )=19.511 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1596.046 E(kin)=792.776 temperature=988.707 | | Etotal =803.270 grad(E)=62.843 E(BOND)=250.275 E(ANGL)=363.074 | | E(IMPR)=95.562 E(VDW )=17.015 E(CDIH)=59.637 E(NOE )=17.708 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1587.898 E(kin)=801.085 temperature=999.069 | | Etotal =786.813 grad(E)=62.403 E(BOND)=240.694 E(ANGL)=362.202 | | E(IMPR)=85.437 E(VDW )=18.051 E(CDIH)=50.984 E(NOE )=29.445 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1544.531 E(kin)=791.559 temperature=987.189 | | Etotal =752.972 grad(E)=60.955 E(BOND)=222.248 E(ANGL)=365.123 | | E(IMPR)=76.840 E(VDW )=17.800 E(CDIH)=46.085 E(NOE )=24.876 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1565.030 E(kin)=823.083 temperature=1026.504 | | Etotal =741.947 grad(E)=59.332 E(BOND)=212.367 E(ANGL)=345.599 | | E(IMPR)=95.313 E(VDW )=17.668 E(CDIH)=56.594 E(NOE )=14.407 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1572.021 E(kin)=802.455 temperature=1000.778 | | Etotal =769.566 grad(E)=59.420 E(BOND)=230.817 E(ANGL)=371.775 | | E(IMPR)=73.853 E(VDW )=21.331 E(CDIH)=55.012 E(NOE )=16.778 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1561.264 E(kin)=789.229 temperature=984.282 | | Etotal =772.035 grad(E)=61.199 E(BOND)=227.949 E(ANGL)=362.130 | | E(IMPR)=99.576 E(VDW )=21.489 E(CDIH)=44.872 E(NOE )=16.018 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1591.647 E(kin)=794.087 temperature=990.341 | | Etotal =797.560 grad(E)=62.573 E(BOND)=257.682 E(ANGL)=354.568 | | E(IMPR)=92.546 E(VDW )=21.685 E(CDIH)=45.261 E(NOE )=25.819 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1579.378 E(kin)=779.511 temperature=972.163 | | Etotal =799.867 grad(E)=61.992 E(BOND)=240.609 E(ANGL)=402.806 | | E(IMPR)=82.104 E(VDW )=23.596 E(CDIH)=32.654 E(NOE )=18.097 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1580.561 E(kin)=776.368 temperature=968.243 | | Etotal =804.193 grad(E)=63.913 E(BOND)=233.385 E(ANGL)=406.838 | | E(IMPR)=78.406 E(VDW )=22.881 E(CDIH)=34.365 E(NOE )=28.319 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1552.769 E(kin)=775.053 temperature=966.603 | | Etotal =777.716 grad(E)=62.062 E(BOND)=229.269 E(ANGL)=389.597 | | E(IMPR)=68.522 E(VDW )=21.661 E(CDIH)=36.183 E(NOE )=32.484 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1547.954 E(kin)=797.485 temperature=994.580 | | Etotal =750.469 grad(E)=60.225 E(BOND)=252.622 E(ANGL)=330.511 | | E(IMPR)=75.964 E(VDW )=20.949 E(CDIH)=52.194 E(NOE )=18.229 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1568.349 E(kin)=829.210 temperature=1034.145 | | Etotal =739.139 grad(E)=61.383 E(BOND)=238.679 E(ANGL)=335.626 | | E(IMPR)=75.544 E(VDW )=19.866 E(CDIH)=48.484 E(NOE )=20.941 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1592.551 E(kin)=807.495 temperature=1007.063 | | Etotal =785.056 grad(E)=60.855 E(BOND)=237.066 E(ANGL)=362.342 | | E(IMPR)=74.028 E(VDW )=17.625 E(CDIH)=49.685 E(NOE )=44.310 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1599.206 E(kin)=839.870 temperature=1047.439 | | Etotal =759.336 grad(E)=59.538 E(BOND)=241.099 E(ANGL)=351.466 | | E(IMPR)=80.529 E(VDW )=16.716 E(CDIH)=48.875 E(NOE )=20.651 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1575.400 E(kin)=783.345 temperature=976.944 | | Etotal =792.055 grad(E)=62.909 E(BOND)=264.191 E(ANGL)=366.695 | | E(IMPR)=77.371 E(VDW )=17.791 E(CDIH)=42.101 E(NOE )=23.906 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1536.846 E(kin)=791.960 temperature=987.688 | | Etotal =744.886 grad(E)=59.928 E(BOND)=210.646 E(ANGL)=386.345 | | E(IMPR)=78.557 E(VDW )=17.367 E(CDIH)=34.286 E(NOE )=17.685 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1551.218 E(kin)=813.339 temperature=1014.351 | | Etotal =737.879 grad(E)=58.179 E(BOND)=221.314 E(ANGL)=366.607 | | E(IMPR)=75.474 E(VDW )=18.917 E(CDIH)=40.899 E(NOE )=14.668 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1565.462 E(kin)=776.378 temperature=968.256 | | Etotal =789.084 grad(E)=61.007 E(BOND)=232.572 E(ANGL)=381.571 | | E(IMPR)=85.364 E(VDW )=21.401 E(CDIH)=44.070 E(NOE )=24.105 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1574.305 E(kin)=797.584 temperature=994.702 | | Etotal =776.721 grad(E)=60.857 E(BOND)=234.051 E(ANGL)=374.338 | | E(IMPR)=93.063 E(VDW )=22.202 E(CDIH)=39.277 E(NOE )=13.790 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1586.742 E(kin)=795.669 temperature=992.315 | | Etotal =791.073 grad(E)=57.705 E(BOND)=204.301 E(ANGL)=405.465 | | E(IMPR)=100.249 E(VDW )=21.632 E(CDIH)=41.243 E(NOE )=18.183 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1612.790 E(kin)=807.661 temperature=1007.270 | | Etotal =805.130 grad(E)=64.384 E(BOND)=242.189 E(ANGL)=374.396 | | E(IMPR)=97.706 E(VDW )=21.758 E(CDIH)=50.312 E(NOE )=18.769 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1594.744 E(kin)=789.643 temperature=984.799 | | Etotal =805.102 grad(E)=62.413 E(BOND)=250.714 E(ANGL)=367.470 | | E(IMPR)=81.936 E(VDW )=22.226 E(CDIH)=52.851 E(NOE )=29.904 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1605.754 E(kin)=796.446 temperature=993.284 | | Etotal =809.308 grad(E)=63.105 E(BOND)=274.064 E(ANGL)=363.131 | | E(IMPR)=78.322 E(VDW )=22.265 E(CDIH)=43.728 E(NOE )=27.798 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1574.786 E(kin)=759.126 temperature=946.739 | | Etotal =815.660 grad(E)=62.950 E(BOND)=255.774 E(ANGL)=397.403 | | E(IMPR)=70.659 E(VDW )=21.952 E(CDIH)=50.882 E(NOE )=18.989 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1576.433 E(kin)=813.313 temperature=1014.318 | | Etotal =763.120 grad(E)=60.209 E(BOND)=213.545 E(ANGL)=386.430 | | E(IMPR)=79.619 E(VDW )=19.875 E(CDIH)=39.883 E(NOE )=23.767 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1575.155 E(kin)=802.906 temperature=1001.340 | | Etotal =772.249 grad(E)=62.931 E(BOND)=228.530 E(ANGL)=363.680 | | E(IMPR)=90.374 E(VDW )=21.005 E(CDIH)=43.894 E(NOE )=24.766 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1582.711 E(kin)=797.774 temperature=994.940 | | Etotal =784.937 grad(E)=62.278 E(BOND)=225.479 E(ANGL)=387.976 | | E(IMPR)=93.273 E(VDW )=20.700 E(CDIH)=41.112 E(NOE )=16.397 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1567.951 E(kin)=851.324 temperature=1061.724 | | Etotal =716.627 grad(E)=57.387 E(BOND)=204.499 E(ANGL)=351.917 | | E(IMPR)=76.560 E(VDW )=20.185 E(CDIH)=42.050 E(NOE )=21.417 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1569.840 E(kin)=803.040 temperature=1001.507 | | Etotal =766.800 grad(E)=62.114 E(BOND)=225.198 E(ANGL)=375.688 | | E(IMPR)=73.301 E(VDW )=16.875 E(CDIH)=49.626 E(NOE )=26.113 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1570.856 E(kin)=804.734 temperature=1003.620 | | Etotal =766.122 grad(E)=61.231 E(BOND)=258.160 E(ANGL)=344.735 | | E(IMPR)=81.161 E(VDW )=15.806 E(CDIH)=42.036 E(NOE )=24.224 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1566.620 E(kin)=798.715 temperature=996.113 | | Etotal =767.905 grad(E)=62.887 E(BOND)=254.086 E(ANGL)=351.586 | | E(IMPR)=74.563 E(VDW )=16.080 E(CDIH)=41.183 E(NOE )=30.407 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1600.381 E(kin)=767.637 temperature=957.354 | | Etotal =832.745 grad(E)=62.801 E(BOND)=237.409 E(ANGL)=417.262 | | E(IMPR)=89.111 E(VDW )=18.321 E(CDIH)=49.571 E(NOE )=21.070 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1612.027 E(kin)=835.992 temperature=1042.603 | | Etotal =776.035 grad(E)=63.344 E(BOND)=225.232 E(ANGL)=388.170 | | E(IMPR)=82.333 E(VDW )=18.850 E(CDIH)=43.333 E(NOE )=18.117 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1607.998 E(kin)=845.992 temperature=1055.074 | | Etotal =762.006 grad(E)=60.299 E(BOND)=247.765 E(ANGL)=333.758 | | E(IMPR)=93.240 E(VDW )=19.617 E(CDIH)=44.675 E(NOE )=22.951 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1588.261 E(kin)=805.682 temperature=1004.802 | | Etotal =782.579 grad(E)=59.786 E(BOND)=258.167 E(ANGL)=356.186 | | E(IMPR)=89.107 E(VDW )=20.788 E(CDIH)=44.068 E(NOE )=14.264 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1623.079 E(kin)=816.652 temperature=1018.483 | | Etotal =806.427 grad(E)=62.973 E(BOND)=260.613 E(ANGL)=393.742 | | E(IMPR)=60.866 E(VDW )=22.225 E(CDIH)=55.001 E(NOE )=13.979 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1596.071 E(kin)=808.894 temperature=1008.808 | | Etotal =787.177 grad(E)=62.607 E(BOND)=237.417 E(ANGL)=361.119 | | E(IMPR)=93.683 E(VDW )=22.832 E(CDIH)=46.199 E(NOE )=25.926 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1603.504 E(kin)=841.159 temperature=1049.047 | | Etotal =762.345 grad(E)=64.767 E(BOND)=259.682 E(ANGL)=319.196 | | E(IMPR)=78.068 E(VDW )=25.797 E(CDIH)=50.743 E(NOE )=28.859 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1608.875 E(kin)=801.190 temperature=999.200 | | Etotal =807.685 grad(E)=62.154 E(BOND)=245.691 E(ANGL)=395.769 | | E(IMPR)=64.317 E(VDW )=30.388 E(CDIH)=52.137 E(NOE )=19.383 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1630.507 E(kin)=770.387 temperature=960.784 | | Etotal =860.120 grad(E)=64.551 E(BOND)=275.861 E(ANGL)=378.242 | | E(IMPR)=98.357 E(VDW )=32.192 E(CDIH)=53.617 E(NOE )=21.852 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1633.178 E(kin)=775.910 temperature=967.672 | | Etotal =857.268 grad(E)=65.060 E(BOND)=251.575 E(ANGL)=403.895 | | E(IMPR)=74.761 E(VDW )=31.319 E(CDIH)=64.973 E(NOE )=30.746 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1651.528 E(kin)=801.197 temperature=999.209 | | Etotal =850.330 grad(E)=67.191 E(BOND)=298.477 E(ANGL)=362.194 | | E(IMPR)=62.976 E(VDW )=31.497 E(CDIH)=65.019 E(NOE )=30.167 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1638.968 E(kin)=774.350 temperature=965.726 | | Etotal =864.618 grad(E)=65.186 E(BOND)=275.732 E(ANGL)=376.400 | | E(IMPR)=83.867 E(VDW )=30.252 E(CDIH)=62.545 E(NOE )=35.821 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1660.125 E(kin)=812.360 temperature=1013.130 | | Etotal =847.765 grad(E)=68.876 E(BOND)=298.641 E(ANGL)=367.797 | | E(IMPR)=68.586 E(VDW )=32.301 E(CDIH)=64.500 E(NOE )=15.940 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1663.559 E(kin)=786.137 temperature=980.427 | | Etotal =877.422 grad(E)=67.242 E(BOND)=290.874 E(ANGL)=394.718 | | E(IMPR)=92.290 E(VDW )=31.029 E(CDIH)=54.679 E(NOE )=13.832 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1642.912 E(kin)=814.515 temperature=1015.818 | | Etotal =828.397 grad(E)=69.020 E(BOND)=298.195 E(ANGL)=348.271 | | E(IMPR)=74.305 E(VDW )=31.862 E(CDIH)=58.328 E(NOE )=17.438 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1639.160 E(kin)=779.322 temperature=971.927 | | Etotal =859.838 grad(E)=68.021 E(BOND)=297.041 E(ANGL)=348.696 | | E(IMPR)=94.689 E(VDW )=31.425 E(CDIH)=59.675 E(NOE )=28.311 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1646.561 E(kin)=759.747 temperature=947.514 | | Etotal =886.814 grad(E)=69.549 E(BOND)=284.707 E(ANGL)=404.669 | | E(IMPR)=86.502 E(VDW )=30.701 E(CDIH)=62.475 E(NOE )=17.759 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1665.536 E(kin)=808.864 temperature=1008.770 | | Etotal =856.673 grad(E)=68.260 E(BOND)=283.186 E(ANGL)=373.720 | | E(IMPR)=71.631 E(VDW )=33.027 E(CDIH)=72.957 E(NOE )=22.152 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1662.701 E(kin)=790.096 temperature=985.364 | | Etotal =872.605 grad(E)=68.269 E(BOND)=257.404 E(ANGL)=408.910 | | E(IMPR)=83.775 E(VDW )=34.825 E(CDIH)=67.164 E(NOE )=20.528 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1681.872 E(kin)=823.020 temperature=1026.425 | | Etotal =858.852 grad(E)=69.403 E(BOND)=289.205 E(ANGL)=363.414 | | E(IMPR)=79.334 E(VDW )=39.161 E(CDIH)=57.534 E(NOE )=30.204 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1670.840 E(kin)=801.620 temperature=999.736 | | Etotal =869.220 grad(E)=65.570 E(BOND)=246.169 E(ANGL)=426.226 | | E(IMPR)=90.698 E(VDW )=42.277 E(CDIH)=57.343 E(NOE )=6.508 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1653.033 E(kin)=784.457 temperature=978.331 | | Etotal =868.576 grad(E)=69.262 E(BOND)=277.685 E(ANGL)=386.766 | | E(IMPR)=82.926 E(VDW )=43.861 E(CDIH)=48.366 E(NOE )=28.971 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1653.564 E(kin)=793.774 temperature=989.951 | | Etotal =859.790 grad(E)=68.220 E(BOND)=279.757 E(ANGL)=390.217 | | E(IMPR)=65.508 E(VDW )=44.982 E(CDIH)=52.245 E(NOE )=27.081 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1675.802 E(kin)=819.478 temperature=1022.007 | | Etotal =856.324 grad(E)=68.719 E(BOND)=280.489 E(ANGL)=365.262 | | E(IMPR)=82.166 E(VDW )=47.590 E(CDIH)=53.194 E(NOE )=27.623 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1643.227 E(kin)=771.994 temperature=962.788 | | Etotal =871.233 grad(E)=68.720 E(BOND)=261.564 E(ANGL)=426.447 | | E(IMPR)=72.513 E(VDW )=51.513 E(CDIH)=46.007 E(NOE )=13.190 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1670.437 E(kin)=816.798 temperature=1018.665 | | Etotal =853.640 grad(E)=67.474 E(BOND)=270.323 E(ANGL)=380.242 | | E(IMPR)=85.055 E(VDW )=49.224 E(CDIH)=49.712 E(NOE )=19.084 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1673.123 E(kin)=820.036 temperature=1022.704 | | Etotal =853.087 grad(E)=70.058 E(BOND)=317.193 E(ANGL)=355.467 | | E(IMPR)=64.922 E(VDW )=45.904 E(CDIH)=52.245 E(NOE )=17.355 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1642.057 E(kin)=756.709 temperature=943.726 | | Etotal =885.348 grad(E)=70.283 E(BOND)=278.606 E(ANGL)=413.510 | | E(IMPR)=94.065 E(VDW )=45.425 E(CDIH)=42.356 E(NOE )=11.385 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1647.208 E(kin)=806.334 temperature=1005.616 | | Etotal =840.873 grad(E)=71.847 E(BOND)=278.831 E(ANGL)=390.584 | | E(IMPR)=66.334 E(VDW )=43.651 E(CDIH)=45.353 E(NOE )=16.119 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1643.796 E(kin)=803.666 temperature=1002.288 | | Etotal =840.130 grad(E)=69.088 E(BOND)=282.060 E(ANGL)=367.141 | | E(IMPR)=85.586 E(VDW )=45.001 E(CDIH)=43.776 E(NOE )=16.566 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1640.912 E(kin)=791.418 temperature=987.013 | | Etotal =849.495 grad(E)=68.903 E(BOND)=287.068 E(ANGL)=399.642 | | E(IMPR)=62.334 E(VDW )=39.857 E(CDIH)=46.695 E(NOE )=13.897 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1665.065 E(kin)=802.422 temperature=1000.736 | | Etotal =862.643 grad(E)=67.183 E(BOND)=303.609 E(ANGL)=356.134 | | E(IMPR)=89.076 E(VDW )=38.231 E(CDIH)=53.117 E(NOE )=22.476 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1651.652 E(kin)=769.116 temperature=959.199 | | Etotal =882.536 grad(E)=70.855 E(BOND)=282.354 E(ANGL)=389.261 | | E(IMPR)=89.227 E(VDW )=38.929 E(CDIH)=57.113 E(NOE )=25.651 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1653.043 E(kin)=826.586 temperature=1030.872 | | Etotal =826.458 grad(E)=66.253 E(BOND)=277.359 E(ANGL)=351.761 | | E(IMPR)=71.989 E(VDW )=40.015 E(CDIH)=63.812 E(NOE )=21.522 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1656.624 E(kin)=801.870 temperature=1000.048 | | Etotal =854.754 grad(E)=69.601 E(BOND)=304.513 E(ANGL)=344.243 | | E(IMPR)=87.528 E(VDW )=35.797 E(CDIH)=56.347 E(NOE )=26.326 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1659.182 E(kin)=784.529 temperature=978.422 | | Etotal =874.653 grad(E)=71.732 E(BOND)=311.950 E(ANGL)=381.798 | | E(IMPR)=71.716 E(VDW )=37.417 E(CDIH)=52.525 E(NOE )=19.248 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1628.014 E(kin)=780.312 temperature=973.162 | | Etotal =847.702 grad(E)=69.011 E(BOND)=283.860 E(ANGL)=400.048 | | E(IMPR)=61.684 E(VDW )=35.649 E(CDIH)=52.187 E(NOE )=14.274 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1649.038 E(kin)=784.758 temperature=978.707 | | Etotal =864.280 grad(E)=70.442 E(BOND)=290.372 E(ANGL)=379.614 | | E(IMPR)=87.056 E(VDW )=35.181 E(CDIH)=58.125 E(NOE )=13.933 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1655.717 E(kin)=830.034 temperature=1035.173 | | Etotal =825.683 grad(E)=64.801 E(BOND)=259.514 E(ANGL)=387.193 | | E(IMPR)=76.022 E(VDW )=33.574 E(CDIH)=61.984 E(NOE )=7.396 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1627.510 E(kin)=842.009 temperature=1050.107 | | Etotal =785.501 grad(E)=65.828 E(BOND)=285.328 E(ANGL)=302.496 | | E(IMPR)=81.541 E(VDW )=30.572 E(CDIH)=60.324 E(NOE )=25.241 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1597.124 E(kin)=818.558 temperature=1020.860 | | Etotal =778.566 grad(E)=65.624 E(BOND)=267.057 E(ANGL)=358.433 | | E(IMPR)=67.392 E(VDW )=26.819 E(CDIH)=44.027 E(NOE )=14.837 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1612.719 E(kin)=790.176 temperature=985.464 | | Etotal =822.543 grad(E)=67.443 E(BOND)=297.648 E(ANGL)=348.463 | | E(IMPR)=92.614 E(VDW )=25.137 E(CDIH)=46.468 E(NOE )=12.213 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1635.051 E(kin)=824.054 temperature=1027.714 | | Etotal =810.997 grad(E)=66.766 E(BOND)=275.480 E(ANGL)=372.667 | | E(IMPR)=62.073 E(VDW )=25.248 E(CDIH)=55.978 E(NOE )=19.552 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1610.209 E(kin)=790.149 temperature=985.430 | | Etotal =820.060 grad(E)=66.451 E(BOND)=270.369 E(ANGL)=378.266 | | E(IMPR)=86.394 E(VDW )=23.874 E(CDIH)=44.816 E(NOE )=16.342 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1624.106 E(kin)=792.441 temperature=988.288 | | Etotal =831.666 grad(E)=68.885 E(BOND)=283.024 E(ANGL)=386.124 | | E(IMPR)=77.592 E(VDW )=23.197 E(CDIH)=40.638 E(NOE )=21.090 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1581.945 E(kin)=782.037 temperature=975.313 | | Etotal =799.909 grad(E)=64.694 E(BOND)=275.263 E(ANGL)=365.096 | | E(IMPR)=81.949 E(VDW )=21.499 E(CDIH)=44.787 E(NOE )=11.314 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1582.893 E(kin)=788.628 temperature=983.534 | | Etotal =794.265 grad(E)=64.484 E(BOND)=271.471 E(ANGL)=353.710 | | E(IMPR)=92.671 E(VDW )=19.327 E(CDIH)=36.698 E(NOE )=20.387 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1605.638 E(kin)=779.533 temperature=972.191 | | Etotal =826.104 grad(E)=67.785 E(BOND)=285.245 E(ANGL)=377.676 | | E(IMPR)=88.324 E(VDW )=18.316 E(CDIH)=43.405 E(NOE )=13.139 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1583.949 E(kin)=799.617 temperature=997.238 | | Etotal =784.332 grad(E)=62.598 E(BOND)=250.079 E(ANGL)=371.614 | | E(IMPR)=81.602 E(VDW )=16.596 E(CDIH)=43.821 E(NOE )=20.620 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1613.786 E(kin)=822.402 temperature=1025.655 | | Etotal =791.383 grad(E)=64.112 E(BOND)=285.513 E(ANGL)=351.846 | | E(IMPR)=82.225 E(VDW )=17.511 E(CDIH)=41.708 E(NOE )=12.580 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1599.659 E(kin)=788.518 temperature=983.397 | | Etotal =811.141 grad(E)=67.171 E(BOND)=282.711 E(ANGL)=359.160 | | E(IMPR)=96.970 E(VDW )=16.763 E(CDIH)=33.248 E(NOE )=22.290 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1577.857 E(kin)=822.008 temperature=1025.162 | | Etotal =755.849 grad(E)=62.696 E(BOND)=266.714 E(ANGL)=330.098 | | E(IMPR)=71.621 E(VDW )=16.162 E(CDIH)=41.187 E(NOE )=30.067 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1621.269 E(kin)=758.041 temperature=945.386 | | Etotal =863.229 grad(E)=66.938 E(BOND)=282.885 E(ANGL)=374.875 | | E(IMPR)=110.086 E(VDW )=15.620 E(CDIH)=52.115 E(NOE )=27.648 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1606.160 E(kin)=739.538 temperature=922.311 | | Etotal =866.622 grad(E)=67.735 E(BOND)=266.210 E(ANGL)=439.583 | | E(IMPR)=85.787 E(VDW )=14.677 E(CDIH)=42.853 E(NOE )=17.511 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1568.177 E(kin)=776.616 temperature=968.553 | | Etotal =791.561 grad(E)=65.960 E(BOND)=272.152 E(ANGL)=356.582 | | E(IMPR)=89.748 E(VDW )=12.987 E(CDIH)=37.338 E(NOE )=22.753 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1557.681 E(kin)=756.535 temperature=943.509 | | Etotal =801.146 grad(E)=67.534 E(BOND)=306.848 E(ANGL)=347.084 | | E(IMPR)=79.800 E(VDW )=13.343 E(CDIH)=32.311 E(NOE )=21.759 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1587.637 E(kin)=806.138 temperature=1005.370 | | Etotal =781.499 grad(E)=64.419 E(BOND)=235.468 E(ANGL)=384.022 | | E(IMPR)=79.778 E(VDW )=13.594 E(CDIH)=34.449 E(NOE )=34.188 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1586.685 E(kin)=798.125 temperature=995.377 | | Etotal =788.561 grad(E)=65.853 E(BOND)=293.781 E(ANGL)=359.326 | | E(IMPR)=67.882 E(VDW )=13.370 E(CDIH)=36.054 E(NOE )=18.148 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1581.166 E(kin)=795.640 temperature=992.279 | | Etotal =785.526 grad(E)=67.417 E(BOND)=269.206 E(ANGL)=352.825 | | E(IMPR)=92.144 E(VDW )=13.758 E(CDIH)=34.685 E(NOE )=22.908 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1569.258 E(kin)=817.121 temperature=1019.068 | | Etotal =752.137 grad(E)=64.709 E(BOND)=263.995 E(ANGL)=363.632 | | E(IMPR)=65.718 E(VDW )=13.318 E(CDIH)=29.213 E(NOE )=16.261 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1575.867 E(kin)=792.314 temperature=988.130 | | Etotal =783.552 grad(E)=65.301 E(BOND)=250.343 E(ANGL)=386.521 | | E(IMPR)=92.265 E(VDW )=14.280 E(CDIH)=30.539 E(NOE )=9.605 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1569.883 E(kin)=794.936 temperature=991.401 | | Etotal =774.946 grad(E)=65.880 E(BOND)=236.090 E(ANGL)=379.927 | | E(IMPR)=91.386 E(VDW )=14.579 E(CDIH)=34.911 E(NOE )=18.053 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1578.975 E(kin)=790.181 temperature=985.470 | | Etotal =788.794 grad(E)=67.427 E(BOND)=276.281 E(ANGL)=359.900 | | E(IMPR)=82.303 E(VDW )=14.063 E(CDIH)=32.775 E(NOE )=23.472 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1552.031 E(kin)=838.845 temperature=1046.161 | | Etotal =713.186 grad(E)=62.489 E(BOND)=244.600 E(ANGL)=342.194 | | E(IMPR)=65.647 E(VDW )=14.513 E(CDIH)=33.754 E(NOE )=12.479 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1586.684 E(kin)=870.076 temperature=1085.110 | | Etotal =716.608 grad(E)=63.379 E(BOND)=260.737 E(ANGL)=316.823 | | E(IMPR)=72.769 E(VDW )=15.054 E(CDIH)=37.511 E(NOE )=13.714 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1589.927 E(kin)=798.574 temperature=995.937 | | Etotal =791.353 grad(E)=67.164 E(BOND)=263.363 E(ANGL)=387.821 | | E(IMPR)=74.579 E(VDW )=15.942 E(CDIH)=33.195 E(NOE )=16.452 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1563.131 E(kin)=806.002 temperature=1005.202 | | Etotal =757.129 grad(E)=67.165 E(BOND)=254.730 E(ANGL)=366.741 | | E(IMPR)=71.726 E(VDW )=16.043 E(CDIH)=25.006 E(NOE )=22.883 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1546.291 E(kin)=813.094 temperature=1014.046 | | Etotal =733.197 grad(E)=65.763 E(BOND)=225.609 E(ANGL)=372.150 | | E(IMPR)=76.744 E(VDW )=15.851 E(CDIH)=28.176 E(NOE )=14.666 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1546.301 E(kin)=805.905 temperature=1005.080 | | Etotal =740.396 grad(E)=67.062 E(BOND)=259.368 E(ANGL)=335.897 | | E(IMPR)=74.288 E(VDW )=15.662 E(CDIH)=36.135 E(NOE )=19.046 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1559.041 E(kin)=772.316 temperature=963.189 | | Etotal =786.725 grad(E)=68.826 E(BOND)=298.044 E(ANGL)=345.303 | | E(IMPR)=82.214 E(VDW )=16.990 E(CDIH)=34.140 E(NOE )=10.033 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1539.759 E(kin)=804.864 temperature=1003.782 | | Etotal =734.895 grad(E)=67.983 E(BOND)=257.283 E(ANGL)=341.249 | | E(IMPR)=71.140 E(VDW )=16.376 E(CDIH)=32.067 E(NOE )=16.780 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1544.386 E(kin)=816.533 temperature=1018.335 | | Etotal =727.853 grad(E)=65.342 E(BOND)=274.254 E(ANGL)=319.703 | | E(IMPR)=61.240 E(VDW )=16.199 E(CDIH)=27.645 E(NOE )=28.811 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1553.018 E(kin)=782.550 temperature=975.953 | | Etotal =770.468 grad(E)=70.248 E(BOND)=281.016 E(ANGL)=358.705 | | E(IMPR)=55.148 E(VDW )=16.665 E(CDIH)=32.585 E(NOE )=26.349 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1573.020 E(kin)=800.591 temperature=998.453 | | Etotal =772.429 grad(E)=67.170 E(BOND)=265.565 E(ANGL)=352.336 | | E(IMPR)=87.637 E(VDW )=16.051 E(CDIH)=28.122 E(NOE )=22.717 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1554.287 E(kin)=825.403 temperature=1029.397 | | Etotal =728.884 grad(E)=67.756 E(BOND)=236.515 E(ANGL)=362.270 | | E(IMPR)=69.404 E(VDW )=15.102 E(CDIH)=30.185 E(NOE )=15.408 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1559.451 E(kin)=800.504 temperature=998.345 | | Etotal =758.947 grad(E)=67.966 E(BOND)=272.136 E(ANGL)=326.403 | | E(IMPR)=96.353 E(VDW )=14.794 E(CDIH)=30.786 E(NOE )=18.475 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1555.701 E(kin)=817.794 temperature=1019.908 | | Etotal =737.907 grad(E)=67.070 E(BOND)=280.548 E(ANGL)=309.533 | | E(IMPR)=83.950 E(VDW )=15.518 E(CDIH)=26.778 E(NOE )=21.580 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1566.965 E(kin)=791.465 temperature=987.072 | | Etotal =775.500 grad(E)=70.292 E(BOND)=303.193 E(ANGL)=343.685 | | E(IMPR)=65.577 E(VDW )=17.160 E(CDIH)=24.845 E(NOE )=21.039 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1562.461 E(kin)=781.592 temperature=974.758 | | Etotal =780.869 grad(E)=69.962 E(BOND)=304.712 E(ANGL)=332.605 | | E(IMPR)=76.351 E(VDW )=17.386 E(CDIH)=27.723 E(NOE )=22.093 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1539.147 E(kin)=826.531 temperature=1030.804 | | Etotal =712.616 grad(E)=63.992 E(BOND)=255.698 E(ANGL)=326.957 | | E(IMPR)=73.865 E(VDW )=17.374 E(CDIH)=27.528 E(NOE )=11.193 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1551.887 E(kin)=827.177 temperature=1031.610 | | Etotal =724.710 grad(E)=67.009 E(BOND)=271.080 E(ANGL)=312.582 | | E(IMPR)=85.551 E(VDW )=15.676 E(CDIH)=23.991 E(NOE )=15.829 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1535.423 E(kin)=833.022 temperature=1038.900 | | Etotal =702.401 grad(E)=63.053 E(BOND)=244.717 E(ANGL)=328.742 | | E(IMPR)=71.495 E(VDW )=15.087 E(CDIH)=23.129 E(NOE )=19.231 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1545.200 E(kin)=783.998 temperature=977.759 | | Etotal =761.202 grad(E)=68.368 E(BOND)=268.979 E(ANGL)=349.434 | | E(IMPR)=86.294 E(VDW )=15.266 E(CDIH)=20.791 E(NOE )=20.439 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1567.440 E(kin)=834.031 temperature=1040.157 | | Etotal =733.409 grad(E)=64.864 E(BOND)=223.694 E(ANGL)=363.454 | | E(IMPR)=85.261 E(VDW )=15.289 E(CDIH)=27.027 E(NOE )=18.684 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1558.952 E(kin)=787.296 temperature=981.872 | | Etotal =771.656 grad(E)=66.797 E(BOND)=275.755 E(ANGL)=346.028 | | E(IMPR)=96.984 E(VDW )=14.883 E(CDIH)=27.557 E(NOE )=10.449 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1554.404 E(kin)=820.867 temperature=1023.740 | | Etotal =733.537 grad(E)=65.162 E(BOND)=252.773 E(ANGL)=340.961 | | E(IMPR)=76.663 E(VDW )=16.386 E(CDIH)=27.303 E(NOE )=19.451 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1581.612 E(kin)=813.070 temperature=1014.016 | | Etotal =768.542 grad(E)=64.790 E(BOND)=249.613 E(ANGL)=349.840 | | E(IMPR)=98.004 E(VDW )=16.932 E(CDIH)=35.393 E(NOE )=18.760 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1574.842 E(kin)=787.043 temperature=981.557 | | Etotal =787.798 grad(E)=67.758 E(BOND)=268.470 E(ANGL)=369.718 | | E(IMPR)=75.710 E(VDW )=17.306 E(CDIH)=36.705 E(NOE )=19.889 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1581.337 E(kin)=797.105 temperature=994.105 | | Etotal =784.232 grad(E)=67.086 E(BOND)=272.339 E(ANGL)=351.218 | | E(IMPR)=78.791 E(VDW )=18.177 E(CDIH)=36.602 E(NOE )=27.106 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1573.233 E(kin)=832.960 temperature=1038.821 | | Etotal =740.274 grad(E)=66.442 E(BOND)=237.409 E(ANGL)=339.897 | | E(IMPR)=82.442 E(VDW )=15.788 E(CDIH)=41.817 E(NOE )=22.920 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1569.356 E(kin)=749.225 temperature=934.392 | | Etotal =820.131 grad(E)=65.711 E(BOND)=285.792 E(ANGL)=372.451 | | E(IMPR)=87.116 E(VDW )=13.763 E(CDIH)=44.488 E(NOE )=16.521 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1590.889 E(kin)=792.485 temperature=988.343 | | Etotal =798.404 grad(E)=68.250 E(BOND)=261.665 E(ANGL)=378.848 | | E(IMPR)=75.921 E(VDW )=13.822 E(CDIH)=50.406 E(NOE )=17.742 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1620.567 E(kin)=774.305 temperature=965.670 | | Etotal =846.262 grad(E)=70.773 E(BOND)=282.790 E(ANGL)=385.117 | | E(IMPR)=90.352 E(VDW )=14.997 E(CDIH)=54.945 E(NOE )=18.062 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1604.111 E(kin)=791.124 temperature=986.646 | | Etotal =812.986 grad(E)=67.548 E(BOND)=276.729 E(ANGL)=369.418 | | E(IMPR)=76.140 E(VDW )=16.226 E(CDIH)=55.997 E(NOE )=18.476 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1623.749 E(kin)=808.178 temperature=1007.915 | | Etotal =815.571 grad(E)=67.776 E(BOND)=290.754 E(ANGL)=362.385 | | E(IMPR)=76.969 E(VDW )=16.326 E(CDIH)=56.009 E(NOE )=13.128 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1621.213 E(kin)=798.531 temperature=995.884 | | Etotal =822.682 grad(E)=67.277 E(BOND)=269.390 E(ANGL)=363.606 | | E(IMPR)=107.426 E(VDW )=14.586 E(CDIH)=50.668 E(NOE )=17.006 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1589.253 E(kin)=776.465 temperature=968.364 | | Etotal =812.788 grad(E)=66.907 E(BOND)=264.053 E(ANGL)=369.960 | | E(IMPR)=85.904 E(VDW )=15.978 E(CDIH)=57.276 E(NOE )=19.616 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1623.560 E(kin)=806.712 temperature=1006.087 | | Etotal =816.848 grad(E)=67.826 E(BOND)=291.169 E(ANGL)=359.405 | | E(IMPR)=84.769 E(VDW )=16.915 E(CDIH)=52.036 E(NOE )=12.553 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1598.848 E(kin)=823.462 temperature=1026.977 | | Etotal =775.385 grad(E)=67.966 E(BOND)=257.390 E(ANGL)=363.148 | | E(IMPR)=66.486 E(VDW )=17.592 E(CDIH)=49.100 E(NOE )=21.670 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1622.265 E(kin)=776.852 temperature=968.847 | | Etotal =845.413 grad(E)=69.721 E(BOND)=320.340 E(ANGL)=347.855 | | E(IMPR)=85.007 E(VDW )=17.820 E(CDIH)=51.982 E(NOE )=22.408 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1611.642 E(kin)=760.230 temperature=948.117 | | Etotal =851.412 grad(E)=70.533 E(BOND)=260.425 E(ANGL)=423.342 | | E(IMPR)=88.359 E(VDW )=17.641 E(CDIH)=42.703 E(NOE )=18.942 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1630.967 E(kin)=807.871 temperature=1007.532 | | Etotal =823.097 grad(E)=67.346 E(BOND)=275.391 E(ANGL)=377.851 | | E(IMPR)=97.015 E(VDW )=17.521 E(CDIH)=36.210 E(NOE )=19.109 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1595.678 E(kin)=786.859 temperature=981.327 | | Etotal =808.819 grad(E)=67.243 E(BOND)=277.599 E(ANGL)=352.702 | | E(IMPR)=105.440 E(VDW )=17.325 E(CDIH)=32.330 E(NOE )=23.423 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1607.589 E(kin)=825.822 temperature=1029.920 | | Etotal =781.767 grad(E)=64.920 E(BOND)=275.355 E(ANGL)=361.116 | | E(IMPR)=73.126 E(VDW )=17.374 E(CDIH)=31.223 E(NOE )=23.572 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1593.663 E(kin)=785.402 temperature=979.510 | | Etotal =808.260 grad(E)=68.584 E(BOND)=281.922 E(ANGL)=361.950 | | E(IMPR)=81.185 E(VDW )=15.750 E(CDIH)=43.948 E(NOE )=23.505 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1582.763 E(kin)=807.612 temperature=1007.209 | | Etotal =775.152 grad(E)=63.218 E(BOND)=252.662 E(ANGL)=352.421 | | E(IMPR)=99.815 E(VDW )=17.392 E(CDIH)=35.676 E(NOE )=17.186 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1606.846 E(kin)=792.433 temperature=988.279 | | Etotal =814.413 grad(E)=67.634 E(BOND)=292.298 E(ANGL)=364.874 | | E(IMPR)=65.592 E(VDW )=16.925 E(CDIH)=57.967 E(NOE )=16.755 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1597.046 E(kin)=828.327 temperature=1033.044 | | Etotal =768.718 grad(E)=66.335 E(BOND)=266.245 E(ANGL)=349.241 | | E(IMPR)=69.589 E(VDW )=18.147 E(CDIH)=52.944 E(NOE )=12.552 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1622.286 E(kin)=789.552 temperature=984.686 | | Etotal =832.734 grad(E)=70.167 E(BOND)=277.648 E(ANGL)=392.736 | | E(IMPR)=76.325 E(VDW )=17.522 E(CDIH)=53.427 E(NOE )=15.076 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1586.438 E(kin)=801.257 temperature=999.283 | | Etotal =785.181 grad(E)=65.960 E(BOND)=223.753 E(ANGL)=384.659 | | E(IMPR)=86.891 E(VDW )=17.092 E(CDIH)=43.399 E(NOE )=29.387 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1594.608 E(kin)=805.225 temperature=1004.232 | | Etotal =789.383 grad(E)=67.418 E(BOND)=266.663 E(ANGL)=370.913 | | E(IMPR)=73.959 E(VDW )=17.975 E(CDIH)=43.153 E(NOE )=16.720 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1587.947 E(kin)=803.313 temperature=1001.847 | | Etotal =784.634 grad(E)=71.662 E(BOND)=316.215 E(ANGL)=337.382 | | E(IMPR)=50.163 E(VDW )=18.697 E(CDIH)=41.615 E(NOE )=20.561 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1581.091 E(kin)=811.073 temperature=1011.525 | | Etotal =770.018 grad(E)=66.255 E(BOND)=249.441 E(ANGL)=374.119 | | E(IMPR)=67.650 E(VDW )=18.020 E(CDIH)=39.717 E(NOE )=21.072 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1580.189 E(kin)=796.635 temperature=993.519 | | Etotal =783.554 grad(E)=67.251 E(BOND)=265.777 E(ANGL)=371.636 | | E(IMPR)=69.321 E(VDW )=18.545 E(CDIH)=41.011 E(NOE )=17.265 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1583.909 E(kin)=806.905 temperature=1006.327 | | Etotal =777.005 grad(E)=67.343 E(BOND)=281.546 E(ANGL)=348.725 | | E(IMPR)=65.063 E(VDW )=19.425 E(CDIH)=45.711 E(NOE )=16.535 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1561.772 E(kin)=785.626 temperature=979.789 | | Etotal =776.146 grad(E)=68.590 E(BOND)=287.449 E(ANGL)=330.888 | | E(IMPR)=64.456 E(VDW )=22.002 E(CDIH)=40.547 E(NOE )=30.804 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1580.934 E(kin)=809.394 temperature=1009.431 | | Etotal =771.540 grad(E)=67.138 E(BOND)=267.350 E(ANGL)=346.569 | | E(IMPR)=75.560 E(VDW )=23.089 E(CDIH)=30.063 E(NOE )=28.910 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1583.048 E(kin)=776.450 temperature=968.346 | | Etotal =806.598 grad(E)=67.176 E(BOND)=255.962 E(ANGL)=394.581 | | E(IMPR)=78.783 E(VDW )=23.509 E(CDIH)=30.893 E(NOE )=22.870 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1571.957 E(kin)=769.967 temperature=960.260 | | Etotal =801.990 grad(E)=69.505 E(BOND)=275.473 E(ANGL)=382.725 | | E(IMPR)=71.252 E(VDW )=25.436 E(CDIH)=29.533 E(NOE )=17.572 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1599.856 E(kin)=812.746 temperature=1013.612 | | Etotal =787.110 grad(E)=66.584 E(BOND)=312.086 E(ANGL)=330.225 | | E(IMPR)=66.451 E(VDW )=25.292 E(CDIH)=32.743 E(NOE )=20.314 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1552.610 E(kin)=797.156 temperature=994.169 | | Etotal =755.454 grad(E)=70.207 E(BOND)=272.369 E(ANGL)=349.527 | | E(IMPR)=70.979 E(VDW )=23.705 E(CDIH)=25.122 E(NOE )=13.752 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1592.238 E(kin)=773.539 temperature=964.715 | | Etotal =818.699 grad(E)=70.706 E(BOND)=300.085 E(ANGL)=379.549 | | E(IMPR)=66.392 E(VDW )=22.373 E(CDIH)=26.456 E(NOE )=23.843 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2818.603 E(kin)=810.519 temperature=1010.835 | | Etotal =2008.084 grad(E)=146.216 E(BOND)=250.948 E(ANGL)=915.136 | | E(IMPR)=756.552 E(VDW )=23.125 E(CDIH)=33.470 E(NOE )=28.853 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1814.411 E(kin)=822.890 temperature=1026.263 | | Etotal =991.521 grad(E)=103.779 E(BOND)=303.343 E(ANGL)=450.663 | | E(IMPR)=159.040 E(VDW )=23.907 E(CDIH)=31.518 E(NOE )=23.050 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1724.560 E(kin)=835.270 temperature=1041.702 | | Etotal =889.290 grad(E)=94.627 E(BOND)=264.433 E(ANGL)=407.579 | | E(IMPR)=139.881 E(VDW )=23.751 E(CDIH)=37.158 E(NOE )=16.488 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1717.072 E(kin)=772.492 temperature=963.409 | | Etotal =944.580 grad(E)=98.538 E(BOND)=313.568 E(ANGL)=415.174 | | E(IMPR)=137.519 E(VDW )=26.057 E(CDIH)=39.623 E(NOE )=12.638 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1724.385 E(kin)=827.833 temperature=1032.427 | | Etotal =896.552 grad(E)=96.756 E(BOND)=282.457 E(ANGL)=408.869 | | E(IMPR)=120.414 E(VDW )=26.705 E(CDIH)=38.080 E(NOE )=20.028 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1716.440 E(kin)=748.272 temperature=933.203 | | Etotal =968.168 grad(E)=100.817 E(BOND)=313.368 E(ANGL)=432.897 | | E(IMPR)=141.922 E(VDW )=26.966 E(CDIH)=38.437 E(NOE )=14.578 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1707.232 E(kin)=770.050 temperature=960.364 | | Etotal =937.182 grad(E)=98.470 E(BOND)=336.201 E(ANGL)=404.489 | | E(IMPR)=118.800 E(VDW )=26.411 E(CDIH)=30.042 E(NOE )=21.239 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1730.493 E(kin)=816.222 temperature=1017.947 | | Etotal =914.270 grad(E)=100.977 E(BOND)=291.661 E(ANGL)=414.956 | | E(IMPR)=125.985 E(VDW )=27.500 E(CDIH)=37.002 E(NOE )=17.166 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1737.236 E(kin)=856.500 temperature=1068.180 | | Etotal =880.736 grad(E)=97.671 E(BOND)=263.454 E(ANGL)=390.958 | | E(IMPR)=141.008 E(VDW )=27.812 E(CDIH)=40.054 E(NOE )=17.450 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1721.388 E(kin)=823.446 temperature=1026.957 | | Etotal =897.942 grad(E)=101.973 E(BOND)=303.380 E(ANGL)=399.122 | | E(IMPR)=114.142 E(VDW )=27.165 E(CDIH)=36.913 E(NOE )=17.220 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1728.920 E(kin)=803.007 temperature=1001.466 | | Etotal =925.913 grad(E)=99.908 E(BOND)=269.623 E(ANGL)=423.732 | | E(IMPR)=146.137 E(VDW )=27.442 E(CDIH)=40.649 E(NOE )=18.331 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1733.455 E(kin)=797.668 temperature=994.808 | | Etotal =935.787 grad(E)=100.809 E(BOND)=300.144 E(ANGL)=406.577 | | E(IMPR)=142.966 E(VDW )=28.426 E(CDIH)=36.579 E(NOE )=21.094 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1725.003 E(kin)=794.899 temperature=991.354 | | Etotal =930.104 grad(E)=98.741 E(BOND)=302.184 E(ANGL)=434.206 | | E(IMPR)=129.563 E(VDW )=27.352 E(CDIH)=24.326 E(NOE )=12.474 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1704.701 E(kin)=786.814 temperature=981.270 | | Etotal =917.888 grad(E)=92.473 E(BOND)=284.369 E(ANGL)=433.813 | | E(IMPR)=125.777 E(VDW )=27.603 E(CDIH)=24.633 E(NOE )=21.692 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1697.590 E(kin)=791.090 temperature=986.604 | | Etotal =906.500 grad(E)=99.720 E(BOND)=280.654 E(ANGL)=429.810 | | E(IMPR)=119.800 E(VDW )=26.994 E(CDIH)=29.619 E(NOE )=19.623 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1709.885 E(kin)=790.645 temperature=986.049 | | Etotal =919.240 grad(E)=96.214 E(BOND)=290.275 E(ANGL)=416.472 | | E(IMPR)=120.772 E(VDW )=26.759 E(CDIH)=42.516 E(NOE )=22.445 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1733.597 E(kin)=803.385 temperature=1001.937 | | Etotal =930.213 grad(E)=98.999 E(BOND)=312.686 E(ANGL)=388.792 | | E(IMPR)=123.825 E(VDW )=26.449 E(CDIH)=44.340 E(NOE )=34.121 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1728.166 E(kin)=755.391 temperature=942.081 | | Etotal =972.776 grad(E)=99.578 E(BOND)=290.415 E(ANGL)=470.916 | | E(IMPR)=131.201 E(VDW )=26.899 E(CDIH)=30.864 E(NOE )=22.480 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1737.480 E(kin)=822.827 temperature=1026.184 | | Etotal =914.653 grad(E)=95.009 E(BOND)=304.552 E(ANGL)=407.162 | | E(IMPR)=125.969 E(VDW )=26.360 E(CDIH)=34.709 E(NOE )=15.901 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1726.321 E(kin)=885.383 temperature=1104.201 | | Etotal =840.939 grad(E)=90.693 E(BOND)=296.439 E(ANGL)=357.195 | | E(IMPR)=92.834 E(VDW )=26.424 E(CDIH)=40.080 E(NOE )=27.967 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1718.109 E(kin)=824.545 temperature=1028.327 | | Etotal =893.565 grad(E)=92.731 E(BOND)=290.035 E(ANGL)=405.834 | | E(IMPR)=113.160 E(VDW )=25.364 E(CDIH)=44.808 E(NOE )=14.363 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1731.818 E(kin)=814.703 temperature=1016.052 | | Etotal =917.116 grad(E)=96.002 E(BOND)=293.922 E(ANGL)=420.332 | | E(IMPR)=113.711 E(VDW )=24.552 E(CDIH)=40.986 E(NOE )=23.612 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1737.726 E(kin)=819.072 temperature=1021.502 | | Etotal =918.653 grad(E)=96.956 E(BOND)=251.362 E(ANGL)=436.924 | | E(IMPR)=133.696 E(VDW )=22.058 E(CDIH)=49.115 E(NOE )=25.499 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1750.640 E(kin)=759.242 temperature=946.884 | | Etotal =991.398 grad(E)=98.375 E(BOND)=313.281 E(ANGL)=451.426 | | E(IMPR)=129.197 E(VDW )=20.726 E(CDIH)=48.555 E(NOE )=28.212 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1728.308 E(kin)=820.810 temperature=1023.669 | | Etotal =907.498 grad(E)=94.793 E(BOND)=272.949 E(ANGL)=418.282 | | E(IMPR)=118.330 E(VDW )=20.818 E(CDIH)=54.072 E(NOE )=23.047 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1736.699 E(kin)=850.756 temperature=1061.015 | | Etotal =885.943 grad(E)=93.468 E(BOND)=278.013 E(ANGL)=386.698 | | E(IMPR)=131.026 E(VDW )=19.934 E(CDIH)=51.398 E(NOE )=18.874 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1725.852 E(kin)=780.299 temperature=973.146 | | Etotal =945.553 grad(E)=97.221 E(BOND)=272.913 E(ANGL)=451.952 | | E(IMPR)=132.428 E(VDW )=20.297 E(CDIH)=50.248 E(NOE )=17.715 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1718.491 E(kin)=762.188 temperature=950.558 | | Etotal =956.303 grad(E)=101.053 E(BOND)=329.041 E(ANGL)=423.198 | | E(IMPR)=124.834 E(VDW )=19.087 E(CDIH)=48.206 E(NOE )=11.937 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1726.737 E(kin)=808.415 temperature=1008.210 | | Etotal =918.322 grad(E)=101.509 E(BOND)=280.475 E(ANGL)=451.149 | | E(IMPR)=117.447 E(VDW )=19.665 E(CDIH)=42.378 E(NOE )=7.208 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1731.601 E(kin)=866.029 temperature=1080.063 | | Etotal =865.572 grad(E)=98.199 E(BOND)=278.471 E(ANGL)=402.590 | | E(IMPR)=102.997 E(VDW )=20.204 E(CDIH)=39.025 E(NOE )=22.286 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1727.618 E(kin)=805.923 temperature=1005.103 | | Etotal =921.695 grad(E)=98.085 E(BOND)=310.285 E(ANGL)=422.334 | | E(IMPR)=110.000 E(VDW )=22.154 E(CDIH)=33.165 E(NOE )=23.756 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1728.511 E(kin)=850.995 temperature=1061.313 | | Etotal =877.516 grad(E)=95.572 E(BOND)=281.146 E(ANGL)=405.694 | | E(IMPR)=113.370 E(VDW )=22.255 E(CDIH)=39.017 E(NOE )=16.035 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1736.961 E(kin)=802.220 temperature=1000.485 | | Etotal =934.741 grad(E)=97.765 E(BOND)=326.763 E(ANGL)=419.068 | | E(IMPR)=116.317 E(VDW )=20.605 E(CDIH)=36.694 E(NOE )=15.294 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1710.004 E(kin)=873.069 temperature=1088.844 | | Etotal =836.935 grad(E)=94.167 E(BOND)=273.733 E(ANGL)=402.133 | | E(IMPR)=90.594 E(VDW )=18.695 E(CDIH)=35.055 E(NOE )=16.724 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1688.964 E(kin)=788.016 temperature=982.769 | | Etotal =900.949 grad(E)=95.597 E(BOND)=252.718 E(ANGL)=473.426 | | E(IMPR)=106.738 E(VDW )=18.015 E(CDIH)=34.880 E(NOE )=15.173 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1716.397 E(kin)=806.769 temperature=1006.157 | | Etotal =909.629 grad(E)=98.136 E(BOND)=302.430 E(ANGL)=389.414 | | E(IMPR)=147.714 E(VDW )=17.177 E(CDIH)=35.530 E(NOE )=17.364 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1718.098 E(kin)=752.269 temperature=938.189 | | Etotal =965.829 grad(E)=101.160 E(BOND)=357.120 E(ANGL)=429.415 | | E(IMPR)=97.212 E(VDW )=17.269 E(CDIH)=36.304 E(NOE )=28.510 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1700.723 E(kin)=843.454 temperature=1051.909 | | Etotal =857.269 grad(E)=91.472 E(BOND)=253.842 E(ANGL)=415.519 | | E(IMPR)=109.325 E(VDW )=18.384 E(CDIH)=33.571 E(NOE )=26.628 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1707.560 E(kin)=797.395 temperature=994.467 | | Etotal =910.165 grad(E)=98.283 E(BOND)=314.724 E(ANGL)=422.731 | | E(IMPR)=94.504 E(VDW )=20.044 E(CDIH)=32.385 E(NOE )=25.777 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1714.582 E(kin)=800.322 temperature=998.117 | | Etotal =914.260 grad(E)=97.508 E(BOND)=317.453 E(ANGL)=421.711 | | E(IMPR)=86.691 E(VDW )=21.684 E(CDIH)=32.638 E(NOE )=34.083 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1694.657 E(kin)=822.821 temperature=1026.177 | | Etotal =871.836 grad(E)=93.930 E(BOND)=256.864 E(ANGL)=430.030 | | E(IMPR)=110.136 E(VDW )=23.374 E(CDIH)=29.952 E(NOE )=21.480 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1707.063 E(kin)=821.320 temperature=1024.304 | | Etotal =885.744 grad(E)=90.494 E(BOND)=302.573 E(ANGL)=398.875 | | E(IMPR)=99.383 E(VDW )=23.708 E(CDIH)=39.323 E(NOE )=21.883 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1695.442 E(kin)=821.437 temperature=1024.451 | | Etotal =874.005 grad(E)=98.076 E(BOND)=258.439 E(ANGL)=397.876 | | E(IMPR)=134.837 E(VDW )=24.738 E(CDIH)=36.895 E(NOE )=21.221 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1685.194 E(kin)=855.234 temperature=1066.601 | | Etotal =829.959 grad(E)=90.645 E(BOND)=264.076 E(ANGL)=366.027 | | E(IMPR)=118.906 E(VDW )=23.257 E(CDIH)=42.330 E(NOE )=15.364 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1723.588 E(kin)=815.051 temperature=1016.486 | | Etotal =908.537 grad(E)=101.425 E(BOND)=271.097 E(ANGL)=434.362 | | E(IMPR)=117.327 E(VDW )=23.832 E(CDIH)=44.460 E(NOE )=17.459 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1704.607 E(kin)=817.257 temperature=1019.237 | | Etotal =887.350 grad(E)=103.232 E(BOND)=287.333 E(ANGL)=430.413 | | E(IMPR)=99.018 E(VDW )=24.981 E(CDIH)=34.307 E(NOE )=11.299 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1717.618 E(kin)=798.190 temperature=995.458 | | Etotal =919.428 grad(E)=101.822 E(BOND)=310.106 E(ANGL)=403.953 | | E(IMPR)=124.414 E(VDW )=24.853 E(CDIH)=35.177 E(NOE )=20.925 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1712.638 E(kin)=794.252 temperature=990.547 | | Etotal =918.386 grad(E)=103.709 E(BOND)=309.273 E(ANGL)=396.564 | | E(IMPR)=129.223 E(VDW )=25.627 E(CDIH)=39.966 E(NOE )=17.733 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1716.888 E(kin)=820.604 temperature=1023.411 | | Etotal =896.284 grad(E)=98.507 E(BOND)=291.316 E(ANGL)=385.884 | | E(IMPR)=125.740 E(VDW )=27.829 E(CDIH)=41.498 E(NOE )=24.019 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1721.281 E(kin)=736.382 temperature=918.375 | | Etotal =984.899 grad(E)=105.827 E(BOND)=349.452 E(ANGL)=425.284 | | E(IMPR)=123.840 E(VDW )=27.471 E(CDIH)=35.014 E(NOE )=23.837 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1711.817 E(kin)=796.588 temperature=993.460 | | Etotal =915.230 grad(E)=97.248 E(BOND)=291.237 E(ANGL)=441.178 | | E(IMPR)=101.477 E(VDW )=27.258 E(CDIH)=36.395 E(NOE )=17.685 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1711.270 E(kin)=825.001 temperature=1028.896 | | Etotal =886.269 grad(E)=96.641 E(BOND)=279.635 E(ANGL)=402.321 | | E(IMPR)=124.913 E(VDW )=26.847 E(CDIH)=34.007 E(NOE )=18.546 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1749.884 E(kin)=793.552 temperature=989.675 | | Etotal =956.332 grad(E)=103.333 E(BOND)=320.735 E(ANGL)=410.100 | | E(IMPR)=137.192 E(VDW )=25.957 E(CDIH)=35.571 E(NOE )=26.777 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1705.056 E(kin)=814.010 temperature=1015.188 | | Etotal =891.046 grad(E)=97.301 E(BOND)=272.949 E(ANGL)=427.073 | | E(IMPR)=114.962 E(VDW )=25.876 E(CDIH)=38.690 E(NOE )=11.496 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1719.387 E(kin)=801.633 temperature=999.752 | | Etotal =917.754 grad(E)=102.723 E(BOND)=280.750 E(ANGL)=437.277 | | E(IMPR)=115.326 E(VDW )=26.032 E(CDIH)=41.957 E(NOE )=16.413 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1746.036 E(kin)=775.594 temperature=967.278 | | Etotal =970.442 grad(E)=105.966 E(BOND)=292.067 E(ANGL)=460.143 | | E(IMPR)=140.676 E(VDW )=24.606 E(CDIH)=38.097 E(NOE )=14.854 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1695.903 E(kin)=820.803 temperature=1023.660 | | Etotal =875.100 grad(E)=100.654 E(BOND)=270.984 E(ANGL)=403.577 | | E(IMPR)=123.146 E(VDW )=22.461 E(CDIH)=36.115 E(NOE )=18.818 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1693.592 E(kin)=801.953 temperature=1000.151 | | Etotal =891.640 grad(E)=98.142 E(BOND)=266.581 E(ANGL)=429.149 | | E(IMPR)=112.974 E(VDW )=22.053 E(CDIH)=33.254 E(NOE )=27.628 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1716.200 E(kin)=797.319 temperature=994.372 | | Etotal =918.881 grad(E)=106.402 E(BOND)=303.441 E(ANGL)=426.393 | | E(IMPR)=113.786 E(VDW )=21.099 E(CDIH)=30.256 E(NOE )=23.906 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1688.812 E(kin)=767.303 temperature=956.938 | | Etotal =921.509 grad(E)=99.289 E(BOND)=334.117 E(ANGL)=389.214 | | E(IMPR)=127.214 E(VDW )=20.723 E(CDIH)=33.399 E(NOE )=16.842 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1695.575 E(kin)=805.096 temperature=1004.071 | | Etotal =890.479 grad(E)=96.822 E(BOND)=304.210 E(ANGL)=397.932 | | E(IMPR)=110.588 E(VDW )=18.812 E(CDIH)=38.102 E(NOE )=20.836 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1698.595 E(kin)=810.082 temperature=1010.289 | | Etotal =888.514 grad(E)=100.384 E(BOND)=269.522 E(ANGL)=449.694 | | E(IMPR)=92.128 E(VDW )=17.277 E(CDIH)=34.768 E(NOE )=25.124 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1686.757 E(kin)=861.093 temperature=1073.907 | | Etotal =825.665 grad(E)=94.107 E(BOND)=267.826 E(ANGL)=392.504 | | E(IMPR)=95.375 E(VDW )=17.922 E(CDIH)=32.269 E(NOE )=19.769 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1706.855 E(kin)=794.522 temperature=990.884 | | Etotal =912.333 grad(E)=98.118 E(BOND)=279.461 E(ANGL)=426.923 | | E(IMPR)=126.341 E(VDW )=17.424 E(CDIH)=34.886 E(NOE )=27.298 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1689.855 E(kin)=850.188 temperature=1060.307 | | Etotal =839.667 grad(E)=97.493 E(BOND)=279.668 E(ANGL)=374.470 | | E(IMPR)=117.110 E(VDW )=17.163 E(CDIH)=39.128 E(NOE )=12.128 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1713.699 E(kin)=769.362 temperature=959.506 | | Etotal =944.337 grad(E)=101.965 E(BOND)=326.373 E(ANGL)=423.481 | | E(IMPR)=112.540 E(VDW )=15.189 E(CDIH)=44.066 E(NOE )=22.688 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1672.402 E(kin)=822.193 temperature=1025.394 | | Etotal =850.209 grad(E)=94.100 E(BOND)=260.151 E(ANGL)=419.846 | | E(IMPR)=104.158 E(VDW )=15.996 E(CDIH)=29.342 E(NOE )=20.716 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1687.049 E(kin)=790.410 temperature=985.755 | | Etotal =896.639 grad(E)=99.584 E(BOND)=298.288 E(ANGL)=426.486 | | E(IMPR)=105.802 E(VDW )=14.856 E(CDIH)=32.165 E(NOE )=19.041 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1664.367 E(kin)=827.282 temperature=1031.740 | | Etotal =837.085 grad(E)=95.835 E(BOND)=304.952 E(ANGL)=358.494 | | E(IMPR)=104.771 E(VDW )=14.823 E(CDIH)=32.498 E(NOE )=21.546 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1677.458 E(kin)=790.076 temperature=985.339 | | Etotal =887.382 grad(E)=97.617 E(BOND)=285.200 E(ANGL)=417.792 | | E(IMPR)=106.612 E(VDW )=14.858 E(CDIH)=41.304 E(NOE )=21.614 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1691.785 E(kin)=803.628 temperature=1002.241 | | Etotal =888.157 grad(E)=98.714 E(BOND)=297.626 E(ANGL)=411.565 | | E(IMPR)=106.563 E(VDW )=15.773 E(CDIH)=38.627 E(NOE )=18.004 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1688.508 E(kin)=843.330 temperature=1051.755 | | Etotal =845.178 grad(E)=95.567 E(BOND)=290.646 E(ANGL)=364.077 | | E(IMPR)=124.754 E(VDW )=14.645 E(CDIH)=29.838 E(NOE )=21.218 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1671.744 E(kin)=793.723 temperature=989.887 | | Etotal =878.021 grad(E)=94.807 E(BOND)=282.284 E(ANGL)=434.037 | | E(IMPR)=89.077 E(VDW )=13.647 E(CDIH)=36.608 E(NOE )=22.368 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1678.308 E(kin)=805.452 temperature=1004.515 | | Etotal =872.856 grad(E)=98.660 E(BOND)=309.562 E(ANGL)=410.155 | | E(IMPR)=98.937 E(VDW )=12.612 E(CDIH)=30.222 E(NOE )=11.369 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1670.603 E(kin)=785.865 temperature=980.087 | | Etotal =884.739 grad(E)=98.750 E(BOND)=328.597 E(ANGL)=401.010 | | E(IMPR)=93.233 E(VDW )=13.298 E(CDIH)=35.425 E(NOE )=13.175 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1687.826 E(kin)=763.762 temperature=952.522 | | Etotal =924.064 grad(E)=97.987 E(BOND)=340.026 E(ANGL)=400.884 | | E(IMPR)=102.831 E(VDW )=12.384 E(CDIH)=44.371 E(NOE )=23.568 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1700.044 E(kin)=754.587 temperature=941.079 | | Etotal =945.457 grad(E)=101.272 E(BOND)=330.614 E(ANGL)=445.940 | | E(IMPR)=92.873 E(VDW )=13.739 E(CDIH)=40.442 E(NOE )=21.849 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1666.338 E(kin)=845.538 temperature=1054.508 | | Etotal =820.800 grad(E)=90.230 E(BOND)=296.835 E(ANGL)=366.581 | | E(IMPR)=87.345 E(VDW )=12.402 E(CDIH)=35.724 E(NOE )=21.913 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1690.852 E(kin)=826.688 temperature=1030.999 | | Etotal =864.164 grad(E)=98.591 E(BOND)=315.534 E(ANGL)=382.714 | | E(IMPR)=95.820 E(VDW )=12.554 E(CDIH)=35.911 E(NOE )=21.632 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1682.257 E(kin)=807.346 temperature=1006.878 | | Etotal =874.911 grad(E)=91.922 E(BOND)=273.855 E(ANGL)=414.349 | | E(IMPR)=119.110 E(VDW )=12.867 E(CDIH)=30.151 E(NOE )=24.578 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1662.878 E(kin)=775.871 temperature=967.624 | | Etotal =887.006 grad(E)=97.213 E(BOND)=295.516 E(ANGL)=433.058 | | E(IMPR)=98.576 E(VDW )=13.017 E(CDIH)=29.347 E(NOE )=17.492 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1690.538 E(kin)=789.131 temperature=984.161 | | Etotal =901.407 grad(E)=100.956 E(BOND)=287.435 E(ANGL)=439.269 | | E(IMPR)=114.189 E(VDW )=14.538 E(CDIH)=35.341 E(NOE )=10.636 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1700.676 E(kin)=800.864 temperature=998.793 | | Etotal =899.813 grad(E)=103.495 E(BOND)=311.205 E(ANGL)=410.728 | | E(IMPR)=113.239 E(VDW )=14.663 E(CDIH)=40.093 E(NOE )=9.886 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1665.111 E(kin)=833.214 temperature=1039.138 | | Etotal =831.897 grad(E)=93.048 E(BOND)=289.945 E(ANGL)=379.054 | | E(IMPR)=96.138 E(VDW )=13.747 E(CDIH)=33.378 E(NOE )=19.634 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1681.358 E(kin)=812.088 temperature=1012.791 | | Etotal =869.269 grad(E)=97.638 E(BOND)=276.112 E(ANGL)=417.274 | | E(IMPR)=107.314 E(VDW )=12.843 E(CDIH)=35.151 E(NOE )=20.576 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1696.463 E(kin)=791.459 temperature=987.064 | | Etotal =905.004 grad(E)=103.048 E(BOND)=298.260 E(ANGL)=438.458 | | E(IMPR)=107.399 E(VDW )=13.617 E(CDIH)=36.108 E(NOE )=11.162 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1674.296 E(kin)=780.744 temperature=973.701 | | Etotal =893.552 grad(E)=97.072 E(BOND)=285.243 E(ANGL)=431.957 | | E(IMPR)=117.356 E(VDW )=14.063 E(CDIH)=33.651 E(NOE )=11.283 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1692.800 E(kin)=785.121 temperature=979.159 | | Etotal =907.679 grad(E)=98.634 E(BOND)=316.756 E(ANGL)=405.158 | | E(IMPR)=120.780 E(VDW )=14.504 E(CDIH)=33.508 E(NOE )=16.972 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1692.349 E(kin)=819.669 temperature=1022.246 | | Etotal =872.680 grad(E)=95.919 E(BOND)=310.327 E(ANGL)=394.872 | | E(IMPR)=94.544 E(VDW )=15.916 E(CDIH)=37.926 E(NOE )=19.094 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1697.723 E(kin)=782.605 temperature=976.022 | | Etotal =915.118 grad(E)=97.031 E(BOND)=301.558 E(ANGL)=417.896 | | E(IMPR)=122.537 E(VDW )=16.776 E(CDIH)=39.186 E(NOE )=17.165 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1702.503 E(kin)=837.807 temperature=1044.867 | | Etotal =864.696 grad(E)=94.184 E(BOND)=277.401 E(ANGL)=416.106 | | E(IMPR)=104.264 E(VDW )=15.815 E(CDIH)=39.055 E(NOE )=12.056 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1694.056 E(kin)=816.377 temperature=1018.141 | | Etotal =877.678 grad(E)=95.775 E(BOND)=289.114 E(ANGL)=404.009 | | E(IMPR)=111.763 E(VDW )=16.138 E(CDIH)=38.555 E(NOE )=18.100 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1696.943 E(kin)=812.497 temperature=1013.302 | | Etotal =884.446 grad(E)=96.692 E(BOND)=304.415 E(ANGL)=375.877 | | E(IMPR)=128.174 E(VDW )=15.582 E(CDIH)=43.153 E(NOE )=17.245 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1692.095 E(kin)=811.823 temperature=1012.460 | | Etotal =880.272 grad(E)=99.258 E(BOND)=281.647 E(ANGL)=445.391 | | E(IMPR)=99.161 E(VDW )=14.784 E(CDIH)=29.152 E(NOE )=10.138 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1660.542 E(kin)=805.622 temperature=1004.727 | | Etotal =854.920 grad(E)=93.834 E(BOND)=289.200 E(ANGL)=386.182 | | E(IMPR)=117.929 E(VDW )=15.107 E(CDIH)=30.021 E(NOE )=16.481 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1683.942 E(kin)=820.657 temperature=1023.478 | | Etotal =863.285 grad(E)=96.478 E(BOND)=315.341 E(ANGL)=400.989 | | E(IMPR)=95.013 E(VDW )=14.388 E(CDIH)=21.983 E(NOE )=15.571 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1684.456 E(kin)=824.155 temperature=1027.840 | | Etotal =860.302 grad(E)=97.213 E(BOND)=280.097 E(ANGL)=407.763 | | E(IMPR)=107.124 E(VDW )=13.765 E(CDIH)=25.835 E(NOE )=25.717 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1686.535 E(kin)=778.704 temperature=971.157 | | Etotal =907.831 grad(E)=94.466 E(BOND)=318.254 E(ANGL)=423.601 | | E(IMPR)=99.980 E(VDW )=12.853 E(CDIH)=29.946 E(NOE )=23.196 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1695.691 E(kin)=812.624 temperature=1013.459 | | Etotal =883.068 grad(E)=96.341 E(BOND)=287.361 E(ANGL)=450.514 | | E(IMPR)=79.205 E(VDW )=13.172 E(CDIH)=30.678 E(NOE )=22.139 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1699.604 E(kin)=808.778 temperature=1008.663 | | Etotal =890.826 grad(E)=97.832 E(BOND)=318.945 E(ANGL)=388.865 | | E(IMPR)=109.581 E(VDW )=13.552 E(CDIH)=29.683 E(NOE )=30.201 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1694.998 E(kin)=857.305 temperature=1069.183 | | Etotal =837.693 grad(E)=94.597 E(BOND)=270.976 E(ANGL)=397.080 | | E(IMPR)=105.313 E(VDW )=13.754 E(CDIH)=32.226 E(NOE )=18.345 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1679.017 E(kin)=751.773 temperature=937.569 | | Etotal =927.244 grad(E)=96.577 E(BOND)=326.254 E(ANGL)=429.408 | | E(IMPR)=111.608 E(VDW )=14.244 E(CDIH)=29.261 E(NOE )=16.469 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1672.183 E(kin)=805.244 temperature=1004.255 | | Etotal =866.939 grad(E)=95.549 E(BOND)=309.878 E(ANGL)=386.233 | | E(IMPR)=98.622 E(VDW )=13.849 E(CDIH)=31.620 E(NOE )=26.739 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1681.920 E(kin)=832.220 temperature=1037.899 | | Etotal =849.699 grad(E)=96.174 E(BOND)=256.872 E(ANGL)=427.824 | | E(IMPR)=98.932 E(VDW )=13.350 E(CDIH)=30.223 E(NOE )=22.499 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1696.217 E(kin)=772.488 temperature=963.405 | | Etotal =923.729 grad(E)=97.704 E(BOND)=289.545 E(ANGL)=453.354 | | E(IMPR)=113.258 E(VDW )=13.729 E(CDIH)=30.743 E(NOE )=23.098 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1672.399 E(kin)=765.016 temperature=954.085 | | Etotal =907.384 grad(E)=98.574 E(BOND)=262.167 E(ANGL)=454.979 | | E(IMPR)=121.089 E(VDW )=14.946 E(CDIH)=37.528 E(NOE )=16.675 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1684.944 E(kin)=836.447 temperature=1043.171 | | Etotal =848.497 grad(E)=93.643 E(BOND)=301.179 E(ANGL)=398.873 | | E(IMPR)=84.715 E(VDW )=14.786 E(CDIH)=36.093 E(NOE )=12.851 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1671.284 E(kin)=810.327 temperature=1010.595 | | Etotal =860.957 grad(E)=94.612 E(BOND)=298.541 E(ANGL)=378.310 | | E(IMPR)=110.728 E(VDW )=14.513 E(CDIH)=27.817 E(NOE )=31.047 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1673.380 E(kin)=799.867 temperature=997.550 | | Etotal =873.512 grad(E)=98.372 E(BOND)=290.944 E(ANGL)=425.663 | | E(IMPR)=95.179 E(VDW )=14.152 E(CDIH)=28.354 E(NOE )=19.220 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1686.434 E(kin)=807.580 temperature=1007.169 | | Etotal =878.854 grad(E)=97.255 E(BOND)=288.838 E(ANGL)=404.918 | | E(IMPR)=117.900 E(VDW )=14.804 E(CDIH)=33.479 E(NOE )=18.915 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1683.888 E(kin)=789.734 temperature=984.913 | | Etotal =894.154 grad(E)=98.088 E(BOND)=297.266 E(ANGL)=437.346 | | E(IMPR)=88.095 E(VDW )=15.311 E(CDIH)=32.718 E(NOE )=23.416 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1688.459 E(kin)=818.851 temperature=1021.226 | | Etotal =869.608 grad(E)=98.657 E(BOND)=299.541 E(ANGL)=395.885 | | E(IMPR)=98.477 E(VDW )=16.351 E(CDIH)=36.328 E(NOE )=23.026 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1694.985 E(kin)=793.070 temperature=989.073 | | Etotal =901.916 grad(E)=100.025 E(BOND)=303.536 E(ANGL)=411.231 | | E(IMPR)=118.895 E(VDW )=17.834 E(CDIH)=39.675 E(NOE )=10.745 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1707.345 E(kin)=779.944 temperature=972.703 | | Etotal =927.400 grad(E)=102.116 E(BOND)=283.174 E(ANGL)=461.816 | | E(IMPR)=100.649 E(VDW )=18.287 E(CDIH)=48.767 E(NOE )=14.707 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1702.412 E(kin)=826.367 temperature=1030.599 | | Etotal =876.045 grad(E)=96.210 E(BOND)=307.770 E(ANGL)=414.899 | | E(IMPR)=86.229 E(VDW )=19.323 E(CDIH)=29.632 E(NOE )=18.192 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1694.360 E(kin)=789.181 temperature=984.223 | | Etotal =905.179 grad(E)=96.821 E(BOND)=304.229 E(ANGL)=408.633 | | E(IMPR)=131.341 E(VDW )=18.960 E(CDIH)=23.864 E(NOE )=18.151 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1696.832 E(kin)=840.216 temperature=1047.870 | | Etotal =856.617 grad(E)=97.100 E(BOND)=325.580 E(ANGL)=360.709 | | E(IMPR)=101.132 E(VDW )=19.532 E(CDIH)=32.282 E(NOE )=17.381 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1684.562 E(kin)=803.020 temperature=1001.482 | | Etotal =881.542 grad(E)=97.645 E(BOND)=301.563 E(ANGL)=417.847 | | E(IMPR)=92.808 E(VDW )=18.801 E(CDIH)=33.562 E(NOE )=16.961 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1698.728 E(kin)=734.188 temperature=915.639 | | Etotal =964.540 grad(E)=103.082 E(BOND)=343.470 E(ANGL)=438.616 | | E(IMPR)=116.309 E(VDW )=18.079 E(CDIH)=36.286 E(NOE )=11.780 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1706.755 E(kin)=790.905 temperature=986.373 | | Etotal =915.850 grad(E)=101.239 E(BOND)=275.003 E(ANGL)=446.245 | | E(IMPR)=122.612 E(VDW )=17.463 E(CDIH)=33.103 E(NOE )=21.425 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1701.246 E(kin)=809.384 temperature=1009.418 | | Etotal =891.863 grad(E)=96.974 E(BOND)=290.731 E(ANGL)=440.523 | | E(IMPR)=87.298 E(VDW )=17.251 E(CDIH)=32.236 E(NOE )=23.824 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1710.446 E(kin)=789.551 temperature=984.685 | | Etotal =920.895 grad(E)=101.442 E(BOND)=332.975 E(ANGL)=407.064 | | E(IMPR)=104.139 E(VDW )=16.219 E(CDIH)=31.988 E(NOE )=28.510 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1686.627 E(kin)=757.005 temperature=944.095 | | Etotal =929.621 grad(E)=98.380 E(BOND)=286.515 E(ANGL)=478.298 | | E(IMPR)=100.892 E(VDW )=15.837 E(CDIH)=35.345 E(NOE )=12.734 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1697.871 E(kin)=830.694 temperature=1035.996 | | Etotal =867.177 grad(E)=98.139 E(BOND)=269.093 E(ANGL)=420.203 | | E(IMPR)=118.739 E(VDW )=14.891 E(CDIH)=32.247 E(NOE )=12.005 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1688.433 E(kin)=817.767 temperature=1019.874 | | Etotal =870.666 grad(E)=99.565 E(BOND)=272.266 E(ANGL)=425.493 | | E(IMPR)=113.676 E(VDW )=15.847 E(CDIH)=26.927 E(NOE )=16.458 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1684.724 E(kin)=778.039 temperature=970.327 | | Etotal =906.685 grad(E)=102.213 E(BOND)=288.952 E(ANGL)=424.146 | | E(IMPR)=119.367 E(VDW )=17.445 E(CDIH)=26.067 E(NOE )=30.708 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1700.752 E(kin)=773.574 temperature=964.759 | | Etotal =927.178 grad(E)=103.987 E(BOND)=315.133 E(ANGL)=406.804 | | E(IMPR)=127.448 E(VDW )=16.568 E(CDIH)=30.836 E(NOE )=30.389 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1713.136 E(kin)=739.447 temperature=922.198 | | Etotal =973.689 grad(E)=102.467 E(BOND)=327.948 E(ANGL)=465.419 | | E(IMPR)=114.491 E(VDW )=15.350 E(CDIH)=32.733 E(NOE )=17.749 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1707.599 E(kin)=816.957 temperature=1018.864 | | Etotal =890.641 grad(E)=98.976 E(BOND)=328.993 E(ANGL)=400.713 | | E(IMPR)=87.362 E(VDW )=15.522 E(CDIH)=38.732 E(NOE )=19.318 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1685.633 E(kin)=794.453 temperature=990.798 | | Etotal =891.179 grad(E)=95.945 E(BOND)=286.659 E(ANGL)=397.635 | | E(IMPR)=133.669 E(VDW )=14.808 E(CDIH)=40.938 E(NOE )=17.470 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1734.563 E(kin)=807.791 temperature=1007.432 | | Etotal =926.772 grad(E)=99.757 E(BOND)=296.748 E(ANGL)=439.783 | | E(IMPR)=115.819 E(VDW )=13.594 E(CDIH)=43.790 E(NOE )=17.038 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1701.247 E(kin)=821.881 temperature=1025.005 | | Etotal =879.365 grad(E)=98.908 E(BOND)=266.142 E(ANGL)=429.494 | | E(IMPR)=115.657 E(VDW )=15.429 E(CDIH)=43.497 E(NOE )=9.146 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1704.335 E(kin)=812.863 temperature=1013.758 | | Etotal =891.472 grad(E)=100.066 E(BOND)=280.708 E(ANGL)=406.373 | | E(IMPR)=135.064 E(VDW )=16.483 E(CDIH)=40.315 E(NOE )=12.528 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1695.865 E(kin)=812.348 temperature=1013.115 | | Etotal =883.517 grad(E)=97.669 E(BOND)=296.806 E(ANGL)=380.060 | | E(IMPR)=126.753 E(VDW )=15.350 E(CDIH)=44.091 E(NOE )=20.457 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3423.164 E(kin)=778.556 temperature=970.972 | | Etotal =2644.608 grad(E)=118.299 E(BOND)=299.763 E(ANGL)=419.274 | | E(IMPR)=128.876 E(VDW )=8.807 E(CDIH)=1768.159 E(NOE )=19.728 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1567.710 E(kin)=782.824 temperature=976.295 | | Etotal =784.886 grad(E)=76.053 E(BOND)=209.525 E(ANGL)=330.370 | | E(IMPR)=99.077 E(VDW )=25.358 E(CDIH)=71.235 E(NOE )=49.321 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02768 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1577.006 E(kin)=782.824 temperature=976.295 | | Etotal =794.182 grad(E)=76.056 E(BOND)=209.525 E(ANGL)=330.370 | | E(IMPR)=99.077 E(VDW )=34.654 E(CDIH)=71.235 E(NOE )=49.321 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1446.168 E(kin)=706.155 temperature=880.677 | | Etotal =740.013 grad(E)=67.689 E(BOND)=155.732 E(ANGL)=319.266 | | E(IMPR)=75.246 E(VDW )=20.408 E(CDIH)=36.795 E(NOE )=132.567 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978531 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1453.325 E(kin)=706.155 temperature=880.677 | | Etotal =747.170 grad(E)=67.692 E(BOND)=155.732 E(ANGL)=319.266 | | E(IMPR)=75.246 E(VDW )=27.565 E(CDIH)=36.795 E(NOE )=132.567 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1409.283 E(kin)=654.176 temperature=815.852 | | Etotal =755.107 grad(E)=67.966 E(BOND)=194.410 E(ANGL)=308.878 | | E(IMPR)=74.019 E(VDW )=21.178 E(CDIH)=49.899 E(NOE )=106.722 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959826 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1416.509 E(kin)=654.176 temperature=815.852 | | Etotal =762.333 grad(E)=67.967 E(BOND)=194.410 E(ANGL)=308.878 | | E(IMPR)=74.019 E(VDW )=28.404 E(CDIH)=49.899 E(NOE )=106.722 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1271.757 E(kin)=630.297 temperature=786.072 | | Etotal =641.459 grad(E)=67.036 E(BOND)=165.229 E(ANGL)=291.084 | | E(IMPR)=68.398 E(VDW )=16.872 E(CDIH)=40.562 E(NOE )=59.314 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982590 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1277.109 E(kin)=630.297 temperature=786.072 | | Etotal =646.811 grad(E)=67.038 E(BOND)=165.229 E(ANGL)=291.084 | | E(IMPR)=68.398 E(VDW )=22.224 E(CDIH)=40.562 E(NOE )=59.314 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1271.883 E(kin)=564.281 temperature=703.740 | | Etotal =707.602 grad(E)=71.703 E(BOND)=168.206 E(ANGL)=297.961 | | E(IMPR)=98.512 E(VDW )=35.492 E(CDIH)=31.423 E(NOE )=76.008 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.938320 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1283.835 E(kin)=564.281 temperature=703.740 | | Etotal =719.554 grad(E)=71.705 E(BOND)=168.206 E(ANGL)=297.961 | | E(IMPR)=98.512 E(VDW )=47.444 E(CDIH)=31.423 E(NOE )=76.008 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1204.294 E(kin)=564.994 temperature=704.629 | | Etotal =639.300 grad(E)=65.026 E(BOND)=160.416 E(ANGL)=286.486 | | E(IMPR)=57.256 E(VDW )=28.999 E(CDIH)=16.099 E(NOE )=90.044 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00661 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1213.323 E(kin)=564.994 temperature=704.629 | | Etotal =648.329 grad(E)=65.038 E(BOND)=160.416 E(ANGL)=286.486 | | E(IMPR)=57.256 E(VDW )=38.028 E(CDIH)=16.099 E(NOE )=90.044 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1145.171 E(kin)=536.890 temperature=669.580 | | Etotal =608.280 grad(E)=65.663 E(BOND)=169.037 E(ANGL)=263.954 | | E(IMPR)=55.764 E(VDW )=29.653 E(CDIH)=18.201 E(NOE )=71.672 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03012 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1154.118 E(kin)=536.890 temperature=669.580 | | Etotal =617.227 grad(E)=65.674 E(BOND)=169.037 E(ANGL)=263.954 | | E(IMPR)=55.764 E(VDW )=38.600 E(CDIH)=18.201 E(NOE )=71.672 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1019.328 E(kin)=493.074 temperature=614.935 | | Etotal =526.254 grad(E)=62.309 E(BOND)=139.438 E(ANGL)=232.081 | | E(IMPR)=40.113 E(VDW )=29.872 E(CDIH)=24.858 E(NOE )=59.892 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02489 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1027.730 E(kin)=493.074 temperature=614.935 | | Etotal =534.656 grad(E)=62.316 E(BOND)=139.438 E(ANGL)=232.081 | | E(IMPR)=40.113 E(VDW )=38.274 E(CDIH)=24.858 E(NOE )=59.892 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=976.942 E(kin)=450.678 temperature=562.061 | | Etotal =526.264 grad(E)=64.606 E(BOND)=136.656 E(ANGL)=222.122 | | E(IMPR)=47.132 E(VDW )=38.304 E(CDIH)=22.953 E(NOE )=59.096 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02193 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=987.594 E(kin)=450.678 temperature=562.061 | | Etotal =536.915 grad(E)=64.619 E(BOND)=136.656 E(ANGL)=222.122 | | E(IMPR)=47.132 E(VDW )=48.956 E(CDIH)=22.953 E(NOE )=59.096 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=924.705 E(kin)=401.629 temperature=500.889 | | Etotal =523.076 grad(E)=65.471 E(BOND)=136.934 E(ANGL)=218.948 | | E(IMPR)=59.945 E(VDW )=31.501 E(CDIH)=9.862 E(NOE )=65.887 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00178 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=931.964 E(kin)=401.629 temperature=500.889 | | Etotal =530.335 grad(E)=65.483 E(BOND)=136.934 E(ANGL)=218.948 | | E(IMPR)=59.945 E(VDW )=38.760 E(CDIH)=9.862 E(NOE )=65.887 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=854.723 E(kin)=356.458 temperature=444.554 | | Etotal =498.265 grad(E)=61.307 E(BOND)=114.418 E(ANGL)=209.467 | | E(IMPR)=48.932 E(VDW )=34.127 E(CDIH)=21.404 E(NOE )=69.918 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987898 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=862.616 E(kin)=356.458 temperature=444.554 | | Etotal =506.158 grad(E)=61.315 E(BOND)=114.418 E(ANGL)=209.467 | | E(IMPR)=48.932 E(VDW )=42.020 E(CDIH)=21.404 E(NOE )=69.918 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=763.904 E(kin)=335.242 temperature=418.095 | | Etotal =428.662 grad(E)=56.362 E(BOND)=119.859 E(ANGL)=154.791 | | E(IMPR)=41.679 E(VDW )=33.952 E(CDIH)=22.387 E(NOE )=55.994 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04524 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=769.902 E(kin)=335.242 temperature=418.095 | | Etotal =434.660 grad(E)=56.362 E(BOND)=119.859 E(ANGL)=154.791 | | E(IMPR)=41.679 E(VDW )=39.950 E(CDIH)=22.387 E(NOE )=55.994 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=676.633 E(kin)=287.363 temperature=358.384 | | Etotal =389.270 grad(E)=52.108 E(BOND)=89.859 E(ANGL)=146.115 | | E(IMPR)=49.544 E(VDW )=23.208 E(CDIH)=16.168 E(NOE )=64.376 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02395 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=680.113 E(kin)=287.363 temperature=358.384 | | Etotal =392.750 grad(E)=52.127 E(BOND)=89.859 E(ANGL)=146.115 | | E(IMPR)=49.544 E(VDW )=26.688 E(CDIH)=16.168 E(NOE )=64.376 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=592.363 E(kin)=264.765 temperature=330.200 | | Etotal =327.598 grad(E)=50.046 E(BOND)=78.437 E(ANGL)=120.761 | | E(IMPR)=27.989 E(VDW )=22.096 E(CDIH)=16.446 E(NOE )=61.869 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.10067 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=594.143 E(kin)=264.765 temperature=330.200 | | Etotal =329.378 grad(E)=50.072 E(BOND)=78.437 E(ANGL)=120.761 | | E(IMPR)=27.989 E(VDW )=23.876 E(CDIH)=16.446 E(NOE )=61.869 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=505.594 E(kin)=193.950 temperature=241.884 | | Etotal =311.644 grad(E)=48.170 E(BOND)=70.131 E(ANGL)=107.920 | | E(IMPR)=34.802 E(VDW )=14.287 E(CDIH)=21.372 E(NOE )=63.132 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967535 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=506.110 E(kin)=193.950 temperature=241.884 | | Etotal =312.160 grad(E)=48.202 E(BOND)=70.131 E(ANGL)=107.920 | | E(IMPR)=34.802 E(VDW )=14.802 E(CDIH)=21.372 E(NOE )=63.132 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=424.987 E(kin)=156.574 temperature=195.270 | | Etotal =268.413 grad(E)=44.636 E(BOND)=64.396 E(ANGL)=87.869 | | E(IMPR)=22.861 E(VDW )=10.396 E(CDIH)=18.337 E(NOE )=64.553 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976352 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=424.147 E(kin)=156.574 temperature=195.270 | | Etotal =267.573 grad(E)=44.636 E(BOND)=64.396 E(ANGL)=87.869 | | E(IMPR)=22.861 E(VDW )=9.557 E(CDIH)=18.337 E(NOE )=64.553 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.727 E(kin)=117.182 temperature=146.142 | | Etotal =226.545 grad(E)=38.120 E(BOND)=45.875 E(ANGL)=76.722 | | E(IMPR)=21.141 E(VDW )=10.963 E(CDIH)=11.874 E(NOE )=59.971 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974283 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=343.514 E(kin)=117.182 temperature=146.142 | | Etotal =226.333 grad(E)=38.124 E(BOND)=45.875 E(ANGL)=76.722 | | E(IMPR)=21.141 E(VDW )=10.751 E(CDIH)=11.874 E(NOE )=59.971 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=264.309 E(kin)=77.278 temperature=96.376 | | Etotal =187.031 grad(E)=33.263 E(BOND)=34.999 E(ANGL)=58.274 | | E(IMPR)=15.503 E(VDW )=3.511 E(CDIH)=10.776 E(NOE )=63.969 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963765 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =131.271 grad(E)=3.361 E(BOND)=5.186 E(ANGL)=23.516 | | E(IMPR)=4.032 E(VDW )=26.519 E(CDIH)=10.647 E(NOE )=61.370 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =125.047 grad(E)=1.550 E(BOND)=4.671 E(ANGL)=21.486 | | E(IMPR)=3.827 E(VDW )=23.145 E(CDIH)=10.552 E(NOE )=61.366 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =122.177 grad(E)=1.491 E(BOND)=5.067 E(ANGL)=21.288 | | E(IMPR)=3.516 E(VDW )=20.651 E(CDIH)=10.180 E(NOE )=61.475 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =120.085 grad(E)=1.662 E(BOND)=4.671 E(ANGL)=20.785 | | E(IMPR)=3.319 E(VDW )=19.210 E(CDIH)=11.419 E(NOE )=60.681 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =118.271 grad(E)=1.360 E(BOND)=4.336 E(ANGL)=20.117 | | E(IMPR)=3.289 E(VDW )=18.246 E(CDIH)=12.101 E(NOE )=60.182 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =117.010 grad(E)=0.798 E(BOND)=4.301 E(ANGL)=19.271 | | E(IMPR)=3.312 E(VDW )=17.748 E(CDIH)=11.232 E(NOE )=61.146 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =116.388 grad(E)=0.769 E(BOND)=3.996 E(ANGL)=19.282 | | E(IMPR)=3.187 E(VDW )=17.446 E(CDIH)=10.762 E(NOE )=61.716 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.766 grad(E)=0.739 E(BOND)=3.925 E(ANGL)=19.178 | | E(IMPR)=3.127 E(VDW )=16.934 E(CDIH)=10.957 E(NOE )=61.646 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =114.997 grad(E)=1.118 E(BOND)=3.873 E(ANGL)=18.924 | | E(IMPR)=2.966 E(VDW )=16.811 E(CDIH)=11.079 E(NOE )=61.343 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =114.102 grad(E)=0.934 E(BOND)=3.968 E(ANGL)=18.682 | | E(IMPR)=2.975 E(VDW )=16.521 E(CDIH)=11.013 E(NOE )=60.944 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =113.324 grad(E)=0.778 E(BOND)=3.999 E(ANGL)=18.063 | | E(IMPR)=2.960 E(VDW )=16.341 E(CDIH)=10.662 E(NOE )=61.299 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =112.779 grad(E)=0.582 E(BOND)=4.019 E(ANGL)=18.098 | | E(IMPR)=3.010 E(VDW )=15.944 E(CDIH)=10.583 E(NOE )=61.125 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0001 ----------------------- | Etotal =112.414 grad(E)=0.645 E(BOND)=3.922 E(ANGL)=18.225 | | E(IMPR)=3.059 E(VDW )=15.824 E(CDIH)=10.974 E(NOE )=60.409 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =112.053 grad(E)=0.858 E(BOND)=3.963 E(ANGL)=18.650 | | E(IMPR)=3.090 E(VDW )=15.520 E(CDIH)=11.191 E(NOE )=59.639 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =111.673 grad(E)=0.567 E(BOND)=3.746 E(ANGL)=18.548 | | E(IMPR)=3.105 E(VDW )=15.477 E(CDIH)=10.969 E(NOE )=59.827 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =111.409 grad(E)=0.709 E(BOND)=3.770 E(ANGL)=18.456 | | E(IMPR)=3.185 E(VDW )=15.200 E(CDIH)=11.003 E(NOE )=59.794 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.234 grad(E)=0.338 E(BOND)=3.686 E(ANGL)=18.366 | | E(IMPR)=3.266 E(VDW )=15.280 E(CDIH)=11.137 E(NOE )=59.499 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =111.096 grad(E)=0.425 E(BOND)=3.724 E(ANGL)=18.319 | | E(IMPR)=3.142 E(VDW )=15.104 E(CDIH)=11.147 E(NOE )=59.660 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =110.912 grad(E)=0.495 E(BOND)=3.653 E(ANGL)=18.093 | | E(IMPR)=3.167 E(VDW )=15.042 E(CDIH)=11.218 E(NOE )=59.738 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =110.716 grad(E)=0.315 E(BOND)=3.727 E(ANGL)=18.130 | | E(IMPR)=3.069 E(VDW )=14.932 E(CDIH)=11.196 E(NOE )=59.662 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =110.590 grad(E)=0.358 E(BOND)=3.758 E(ANGL)=18.000 | | E(IMPR)=3.030 E(VDW )=15.061 E(CDIH)=10.989 E(NOE )=59.751 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.490 grad(E)=0.340 E(BOND)=3.733 E(ANGL)=17.936 | | E(IMPR)=3.039 E(VDW )=15.273 E(CDIH)=10.957 E(NOE )=59.552 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.378 grad(E)=0.357 E(BOND)=3.768 E(ANGL)=17.849 | | E(IMPR)=3.113 E(VDW )=15.498 E(CDIH)=10.965 E(NOE )=59.184 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =110.288 grad(E)=0.282 E(BOND)=3.757 E(ANGL)=17.851 | | E(IMPR)=3.141 E(VDW )=15.477 E(CDIH)=10.877 E(NOE )=59.185 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =110.194 grad(E)=0.329 E(BOND)=3.694 E(ANGL)=17.999 | | E(IMPR)=3.117 E(VDW )=15.275 E(CDIH)=10.877 E(NOE )=59.232 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =110.088 grad(E)=0.379 E(BOND)=3.694 E(ANGL)=18.081 | | E(IMPR)=3.180 E(VDW )=15.071 E(CDIH)=11.028 E(NOE )=59.034 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0001 ----------------------- | Etotal =110.011 grad(E)=0.297 E(BOND)=3.661 E(ANGL)=18.079 | | E(IMPR)=3.203 E(VDW )=15.061 E(CDIH)=11.019 E(NOE )=58.988 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =109.926 grad(E)=0.277 E(BOND)=3.652 E(ANGL)=17.958 | | E(IMPR)=3.188 E(VDW )=15.199 E(CDIH)=10.836 E(NOE )=59.092 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =109.847 grad(E)=0.370 E(BOND)=3.626 E(ANGL)=17.816 | | E(IMPR)=3.196 E(VDW )=15.176 E(CDIH)=10.797 E(NOE )=59.236 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =109.722 grad(E)=0.377 E(BOND)=3.565 E(ANGL)=17.835 | | E(IMPR)=3.119 E(VDW )=15.018 E(CDIH)=10.768 E(NOE )=59.417 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =109.595 grad(E)=0.345 E(BOND)=3.511 E(ANGL)=17.959 | | E(IMPR)=3.162 E(VDW )=14.898 E(CDIH)=10.768 E(NOE )=59.298 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.451 grad(E)=0.432 E(BOND)=3.475 E(ANGL)=18.054 | | E(IMPR)=3.181 E(VDW )=14.781 E(CDIH)=10.997 E(NOE )=58.964 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =109.306 grad(E)=0.466 E(BOND)=3.478 E(ANGL)=17.947 | | E(IMPR)=3.326 E(VDW )=14.636 E(CDIH)=10.918 E(NOE )=59.000 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =109.147 grad(E)=0.381 E(BOND)=3.609 E(ANGL)=17.926 | | E(IMPR)=3.353 E(VDW )=14.641 E(CDIH)=10.732 E(NOE )=58.886 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.006 grad(E)=0.417 E(BOND)=3.550 E(ANGL)=18.061 | | E(IMPR)=3.320 E(VDW )=14.648 E(CDIH)=10.752 E(NOE )=58.674 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =108.851 grad(E)=0.510 E(BOND)=3.602 E(ANGL)=17.967 | | E(IMPR)=3.286 E(VDW )=14.590 E(CDIH)=10.660 E(NOE )=58.747 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =108.712 grad(E)=0.396 E(BOND)=3.559 E(ANGL)=17.910 | | E(IMPR)=3.236 E(VDW )=14.490 E(CDIH)=10.502 E(NOE )=59.014 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =108.514 grad(E)=0.561 E(BOND)=3.460 E(ANGL)=17.688 | | E(IMPR)=3.264 E(VDW )=14.472 E(CDIH)=10.513 E(NOE )=59.117 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =108.347 grad(E)=0.425 E(BOND)=3.574 E(ANGL)=17.575 | | E(IMPR)=3.285 E(VDW )=14.390 E(CDIH)=10.586 E(NOE )=58.936 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =108.221 grad(E)=0.230 E(BOND)=3.566 E(ANGL)=17.577 | | E(IMPR)=3.299 E(VDW )=14.217 E(CDIH)=10.846 E(NOE )=58.715 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.104 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.104 E(NOE)= 42.681 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.851930E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.534 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.531 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.049 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.713 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.724 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.72351 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.362102E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.482 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.482364 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.389 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.389211 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_8.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_8.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 9.00000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.123214385E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.06823 -0.04148 0.04212 ang. mom. [amu A/ps] : -36379.27469 8240.36277 15096.57548 kin. ener. [Kcal/mol] : 0.26198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1572.120 E(kin)=792.592 temperature=988.477 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1968.302 E(kin)=828.055 temperature=1032.704 | | Etotal =1140.247 grad(E)=57.981 E(BOND)=250.686 E(ANGL)=387.337 | | E(IMPR)=66.771 E(VDW )=12.098 E(CDIH)=138.991 E(NOE )=284.365 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1845.858 E(kin)=806.853 temperature=1006.263 | | Etotal =1039.005 grad(E)=56.712 E(BOND)=222.881 E(ANGL)=375.097 | | E(IMPR)=81.222 E(VDW )=15.438 E(CDIH)=119.818 E(NOE )=224.548 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1845.522 E(kin)=805.405 temperature=1004.456 | | Etotal =1040.117 grad(E)=56.780 E(BOND)=215.515 E(ANGL)=416.389 | | E(IMPR)=106.853 E(VDW )=17.229 E(CDIH)=118.894 E(NOE )=165.237 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1769.088 E(kin)=805.002 temperature=1003.953 | | Etotal =964.086 grad(E)=54.831 E(BOND)=219.519 E(ANGL)=343.001 | | E(IMPR)=101.144 E(VDW )=20.654 E(CDIH)=103.910 E(NOE )=175.860 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1765.429 E(kin)=793.274 temperature=989.327 | | Etotal =972.155 grad(E)=56.899 E(BOND)=217.441 E(ANGL)=363.101 | | E(IMPR)=99.912 E(VDW )=19.927 E(CDIH)=78.675 E(NOE )=193.100 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1733.666 E(kin)=849.891 temperature=1059.938 | | Etotal =883.775 grad(E)=52.895 E(BOND)=187.828 E(ANGL)=380.407 | | E(IMPR)=77.567 E(VDW )=19.549 E(CDIH)=87.297 E(NOE )=131.126 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1725.124 E(kin)=825.077 temperature=1028.991 | | Etotal =900.047 grad(E)=53.440 E(BOND)=195.024 E(ANGL)=365.674 | | E(IMPR)=85.440 E(VDW )=20.240 E(CDIH)=107.237 E(NOE )=126.431 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1719.927 E(kin)=813.624 temperature=1014.706 | | Etotal =906.304 grad(E)=55.244 E(BOND)=200.172 E(ANGL)=379.303 | | E(IMPR)=68.554 E(VDW )=21.123 E(CDIH)=102.097 E(NOE )=135.056 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1698.616 E(kin)=772.947 temperature=963.977 | | Etotal =925.669 grad(E)=56.924 E(BOND)=194.278 E(ANGL)=391.427 | | E(IMPR)=86.021 E(VDW )=22.844 E(CDIH)=98.271 E(NOE )=132.828 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1688.727 E(kin)=788.253 temperature=983.065 | | Etotal =900.474 grad(E)=55.710 E(BOND)=194.154 E(ANGL)=363.199 | | E(IMPR)=96.243 E(VDW )=21.899 E(CDIH)=91.890 E(NOE )=133.089 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1686.482 E(kin)=770.844 temperature=961.353 | | Etotal =915.639 grad(E)=56.382 E(BOND)=240.496 E(ANGL)=336.109 | | E(IMPR)=126.200 E(VDW )=19.601 E(CDIH)=66.953 E(NOE )=126.279 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1610.199 E(kin)=810.081 temperature=1010.288 | | Etotal =800.118 grad(E)=55.094 E(BOND)=214.422 E(ANGL)=332.968 | | E(IMPR)=92.032 E(VDW )=21.635 E(CDIH)=52.182 E(NOE )=86.878 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1479.052 E(kin)=799.181 temperature=996.694 | | Etotal =679.871 grad(E)=51.846 E(BOND)=173.680 E(ANGL)=321.045 | | E(IMPR)=81.806 E(VDW )=22.307 E(CDIH)=63.010 E(NOE )=18.023 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1558.120 E(kin)=786.119 temperature=980.405 | | Etotal =772.000 grad(E)=53.211 E(BOND)=198.927 E(ANGL)=355.570 | | E(IMPR)=102.177 E(VDW )=21.265 E(CDIH)=60.756 E(NOE )=33.305 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1546.641 E(kin)=815.414 temperature=1016.939 | | Etotal =731.227 grad(E)=51.868 E(BOND)=171.805 E(ANGL)=378.235 | | E(IMPR)=78.114 E(VDW )=19.217 E(CDIH)=48.885 E(NOE )=34.970 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1494.366 E(kin)=809.890 temperature=1010.050 | | Etotal =684.475 grad(E)=52.656 E(BOND)=183.589 E(ANGL)=314.923 | | E(IMPR)=75.704 E(VDW )=17.820 E(CDIH)=43.346 E(NOE )=49.094 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1542.803 E(kin)=749.030 temperature=934.149 | | Etotal =793.773 grad(E)=55.857 E(BOND)=219.646 E(ANGL)=350.656 | | E(IMPR)=92.706 E(VDW )=17.512 E(CDIH)=76.635 E(NOE )=36.618 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1603.070 E(kin)=837.460 temperature=1044.434 | | Etotal =765.610 grad(E)=55.104 E(BOND)=206.174 E(ANGL)=374.821 | | E(IMPR)=69.953 E(VDW )=20.150 E(CDIH)=61.056 E(NOE )=33.455 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1525.692 E(kin)=790.377 temperature=985.714 | | Etotal =735.315 grad(E)=52.759 E(BOND)=179.914 E(ANGL)=377.910 | | E(IMPR)=86.399 E(VDW )=19.020 E(CDIH)=23.640 E(NOE )=48.431 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1498.379 E(kin)=821.084 temperature=1024.010 | | Etotal =677.296 grad(E)=52.057 E(BOND)=187.742 E(ANGL)=326.359 | | E(IMPR)=80.926 E(VDW )=19.714 E(CDIH)=35.704 E(NOE )=26.850 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1538.899 E(kin)=767.403 temperature=957.062 | | Etotal =771.496 grad(E)=56.514 E(BOND)=203.397 E(ANGL)=373.313 | | E(IMPR)=85.875 E(VDW )=20.136 E(CDIH)=51.847 E(NOE )=36.928 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1597.213 E(kin)=831.707 temperature=1037.260 | | Etotal =765.506 grad(E)=56.932 E(BOND)=213.778 E(ANGL)=356.993 | | E(IMPR)=89.212 E(VDW )=19.411 E(CDIH)=36.872 E(NOE )=49.239 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1594.261 E(kin)=847.165 temperature=1056.537 | | Etotal =747.095 grad(E)=53.463 E(BOND)=191.365 E(ANGL)=343.819 | | E(IMPR)=97.421 E(VDW )=22.097 E(CDIH)=41.336 E(NOE )=51.058 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1556.144 E(kin)=813.623 temperature=1014.706 | | Etotal =742.520 grad(E)=50.899 E(BOND)=170.054 E(ANGL)=379.147 | | E(IMPR)=67.524 E(VDW )=23.864 E(CDIH)=38.191 E(NOE )=63.740 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1548.731 E(kin)=820.171 temperature=1022.872 | | Etotal =728.561 grad(E)=54.288 E(BOND)=194.462 E(ANGL)=351.416 | | E(IMPR)=95.859 E(VDW )=24.833 E(CDIH)=27.397 E(NOE )=34.594 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1567.663 E(kin)=787.749 temperature=982.437 | | Etotal =779.913 grad(E)=56.523 E(BOND)=219.598 E(ANGL)=383.093 | | E(IMPR)=85.528 E(VDW )=26.538 E(CDIH)=29.604 E(NOE )=35.553 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1602.401 E(kin)=777.028 temperature=969.066 | | Etotal =825.374 grad(E)=60.212 E(BOND)=236.864 E(ANGL)=363.444 | | E(IMPR)=98.039 E(VDW )=25.489 E(CDIH)=47.291 E(NOE )=54.246 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1583.145 E(kin)=785.347 temperature=979.442 | | Etotal =797.798 grad(E)=56.380 E(BOND)=214.256 E(ANGL)=354.594 | | E(IMPR)=97.999 E(VDW )=28.662 E(CDIH)=63.792 E(NOE )=38.494 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1602.796 E(kin)=805.292 temperature=1004.316 | | Etotal =797.504 grad(E)=56.088 E(BOND)=211.687 E(ANGL)=369.808 | | E(IMPR)=91.505 E(VDW )=26.618 E(CDIH)=53.341 E(NOE )=44.544 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1570.637 E(kin)=818.910 temperature=1021.299 | | Etotal =751.727 grad(E)=56.354 E(BOND)=206.256 E(ANGL)=372.580 | | E(IMPR)=74.983 E(VDW )=25.490 E(CDIH)=31.171 E(NOE )=41.247 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1514.812 E(kin)=773.959 temperature=965.239 | | Etotal =740.853 grad(E)=57.253 E(BOND)=203.510 E(ANGL)=393.397 | | E(IMPR)=73.954 E(VDW )=28.779 E(CDIH)=27.769 E(NOE )=13.443 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1576.654 E(kin)=820.007 temperature=1022.667 | | Etotal =756.647 grad(E)=55.675 E(BOND)=194.173 E(ANGL)=367.702 | | E(IMPR)=93.286 E(VDW )=29.796 E(CDIH)=44.062 E(NOE )=27.628 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1561.177 E(kin)=790.991 temperature=986.480 | | Etotal =770.186 grad(E)=56.032 E(BOND)=212.751 E(ANGL)=368.406 | | E(IMPR)=86.175 E(VDW )=27.149 E(CDIH)=49.906 E(NOE )=25.798 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1622.174 E(kin)=782.265 temperature=975.598 | | Etotal =839.909 grad(E)=56.058 E(BOND)=224.364 E(ANGL)=400.551 | | E(IMPR)=95.064 E(VDW )=23.480 E(CDIH)=74.917 E(NOE )=21.534 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1597.814 E(kin)=819.265 temperature=1021.742 | | Etotal =778.548 grad(E)=57.171 E(BOND)=203.736 E(ANGL)=384.688 | | E(IMPR)=78.812 E(VDW )=22.885 E(CDIH)=51.959 E(NOE )=36.468 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1583.564 E(kin)=806.115 temperature=1005.341 | | Etotal =777.449 grad(E)=57.517 E(BOND)=209.276 E(ANGL)=393.307 | | E(IMPR)=83.021 E(VDW )=22.059 E(CDIH)=35.799 E(NOE )=33.989 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1570.187 E(kin)=833.080 temperature=1038.972 | | Etotal =737.107 grad(E)=57.631 E(BOND)=211.409 E(ANGL)=357.269 | | E(IMPR)=79.107 E(VDW )=23.804 E(CDIH)=33.104 E(NOE )=32.414 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1578.565 E(kin)=802.244 temperature=1000.514 | | Etotal =776.321 grad(E)=58.123 E(BOND)=233.964 E(ANGL)=386.167 | | E(IMPR)=69.250 E(VDW )=24.525 E(CDIH)=33.209 E(NOE )=29.206 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1607.522 E(kin)=848.088 temperature=1057.689 | | Etotal =759.434 grad(E)=56.559 E(BOND)=218.420 E(ANGL)=359.551 | | E(IMPR)=85.854 E(VDW )=26.061 E(CDIH)=27.995 E(NOE )=41.554 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1590.038 E(kin)=798.406 temperature=995.727 | | Etotal =791.632 grad(E)=55.636 E(BOND)=195.881 E(ANGL)=379.705 | | E(IMPR)=104.696 E(VDW )=27.692 E(CDIH)=35.935 E(NOE )=47.723 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1636.804 E(kin)=791.165 temperature=986.697 | | Etotal =845.639 grad(E)=60.560 E(BOND)=259.277 E(ANGL)=366.105 | | E(IMPR)=104.489 E(VDW )=29.689 E(CDIH)=39.864 E(NOE )=46.215 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1606.110 E(kin)=784.422 temperature=978.288 | | Etotal =821.688 grad(E)=60.861 E(BOND)=249.473 E(ANGL)=385.012 | | E(IMPR)=104.112 E(VDW )=27.617 E(CDIH)=25.174 E(NOE )=30.299 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1600.056 E(kin)=765.674 temperature=954.907 | | Etotal =834.381 grad(E)=58.276 E(BOND)=221.146 E(ANGL)=431.235 | | E(IMPR)=91.290 E(VDW )=27.424 E(CDIH)=36.816 E(NOE )=26.470 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1590.741 E(kin)=811.764 temperature=1012.387 | | Etotal =778.977 grad(E)=59.711 E(BOND)=217.629 E(ANGL)=380.253 | | E(IMPR)=94.826 E(VDW )=30.510 E(CDIH)=42.442 E(NOE )=13.316 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1609.424 E(kin)=839.669 temperature=1047.189 | | Etotal =769.755 grad(E)=55.682 E(BOND)=203.132 E(ANGL)=370.771 | | E(IMPR)=108.692 E(VDW )=33.105 E(CDIH)=36.925 E(NOE )=17.130 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1579.011 E(kin)=786.152 temperature=980.445 | | Etotal =792.859 grad(E)=59.209 E(BOND)=199.988 E(ANGL)=410.514 | | E(IMPR)=90.961 E(VDW )=34.651 E(CDIH)=36.195 E(NOE )=20.549 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1587.677 E(kin)=817.367 temperature=1019.376 | | Etotal =770.309 grad(E)=60.303 E(BOND)=224.818 E(ANGL)=356.499 | | E(IMPR)=92.932 E(VDW )=37.548 E(CDIH)=32.477 E(NOE )=26.036 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1623.671 E(kin)=781.373 temperature=974.485 | | Etotal =842.298 grad(E)=61.464 E(BOND)=244.668 E(ANGL)=377.051 | | E(IMPR)=111.056 E(VDW )=40.070 E(CDIH)=36.779 E(NOE )=32.673 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1572.956 E(kin)=792.916 temperature=988.881 | | Etotal =780.040 grad(E)=58.532 E(BOND)=219.773 E(ANGL)=382.440 | | E(IMPR)=92.902 E(VDW )=44.154 E(CDIH)=28.954 E(NOE )=11.816 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1618.790 E(kin)=787.521 temperature=982.152 | | Etotal =831.269 grad(E)=58.989 E(BOND)=241.904 E(ANGL)=391.294 | | E(IMPR)=109.251 E(VDW )=49.873 E(CDIH)=21.789 E(NOE )=17.157 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1629.285 E(kin)=758.760 temperature=946.283 | | Etotal =870.525 grad(E)=63.288 E(BOND)=262.499 E(ANGL)=389.914 | | E(IMPR)=104.668 E(VDW )=53.203 E(CDIH)=34.462 E(NOE )=25.781 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1663.796 E(kin)=845.217 temperature=1054.108 | | Etotal =818.578 grad(E)=61.633 E(BOND)=256.698 E(ANGL)=379.587 | | E(IMPR)=82.252 E(VDW )=56.218 E(CDIH)=32.272 E(NOE )=11.553 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1627.290 E(kin)=799.076 temperature=996.563 | | Etotal =828.214 grad(E)=64.056 E(BOND)=257.423 E(ANGL)=365.281 | | E(IMPR)=103.127 E(VDW )=56.189 E(CDIH)=24.880 E(NOE )=21.314 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1666.653 E(kin)=871.332 temperature=1086.677 | | Etotal =795.320 grad(E)=60.372 E(BOND)=222.540 E(ANGL)=369.395 | | E(IMPR)=84.582 E(VDW )=56.171 E(CDIH)=27.844 E(NOE )=34.788 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1626.612 E(kin)=739.853 temperature=922.704 | | Etotal =886.759 grad(E)=65.472 E(BOND)=270.439 E(ANGL)=421.623 | | E(IMPR)=73.676 E(VDW )=59.470 E(CDIH)=26.363 E(NOE )=35.189 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1648.507 E(kin)=809.982 temperature=1010.164 | | Etotal =838.525 grad(E)=61.690 E(BOND)=271.373 E(ANGL)=358.734 | | E(IMPR)=99.205 E(VDW )=56.951 E(CDIH)=29.017 E(NOE )=23.245 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1638.674 E(kin)=790.590 temperature=985.980 | | Etotal =848.084 grad(E)=61.593 E(BOND)=253.435 E(ANGL)=409.250 | | E(IMPR)=104.259 E(VDW )=53.230 E(CDIH)=13.876 E(NOE )=14.034 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1620.711 E(kin)=786.847 temperature=981.312 | | Etotal =833.864 grad(E)=62.135 E(BOND)=253.807 E(ANGL)=416.304 | | E(IMPR)=73.728 E(VDW )=49.674 E(CDIH)=18.468 E(NOE )=21.884 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1632.814 E(kin)=807.867 temperature=1007.527 | | Etotal =824.946 grad(E)=62.195 E(BOND)=262.502 E(ANGL)=360.260 | | E(IMPR)=86.630 E(VDW )=46.142 E(CDIH)=41.803 E(NOE )=27.609 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1595.864 E(kin)=805.679 temperature=1004.798 | | Etotal =790.185 grad(E)=62.129 E(BOND)=261.424 E(ANGL)=349.313 | | E(IMPR)=87.813 E(VDW )=38.865 E(CDIH)=31.885 E(NOE )=20.885 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1584.190 E(kin)=786.396 temperature=980.750 | | Etotal =797.794 grad(E)=61.569 E(BOND)=252.978 E(ANGL)=374.263 | | E(IMPR)=97.426 E(VDW )=30.476 E(CDIH)=19.617 E(NOE )=23.032 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1584.874 E(kin)=788.329 temperature=983.161 | | Etotal =796.544 grad(E)=62.869 E(BOND)=246.800 E(ANGL)=382.174 | | E(IMPR)=96.542 E(VDW )=26.375 E(CDIH)=24.154 E(NOE )=20.500 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1620.259 E(kin)=776.659 temperature=968.606 | | Etotal =843.600 grad(E)=63.845 E(BOND)=258.599 E(ANGL)=397.469 | | E(IMPR)=105.641 E(VDW )=23.777 E(CDIH)=33.778 E(NOE )=24.336 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1617.449 E(kin)=823.314 temperature=1026.792 | | Etotal =794.134 grad(E)=64.434 E(BOND)=271.063 E(ANGL)=342.719 | | E(IMPR)=86.554 E(VDW )=22.818 E(CDIH)=39.860 E(NOE )=31.120 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1577.405 E(kin)=808.814 temperature=1008.708 | | Etotal =768.591 grad(E)=60.936 E(BOND)=228.231 E(ANGL)=384.433 | | E(IMPR)=97.845 E(VDW )=23.871 E(CDIH)=23.822 E(NOE )=10.390 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1585.177 E(kin)=800.662 temperature=998.541 | | Etotal =784.515 grad(E)=60.249 E(BOND)=224.605 E(ANGL)=405.940 | | E(IMPR)=73.807 E(VDW )=27.282 E(CDIH)=36.098 E(NOE )=16.784 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1569.570 E(kin)=816.970 temperature=1018.879 | | Etotal =752.601 grad(E)=62.419 E(BOND)=256.391 E(ANGL)=341.184 | | E(IMPR)=67.915 E(VDW )=27.967 E(CDIH)=42.367 E(NOE )=16.777 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1595.225 E(kin)=767.121 temperature=956.711 | | Etotal =828.104 grad(E)=64.058 E(BOND)=253.219 E(ANGL)=396.083 | | E(IMPR)=94.158 E(VDW )=27.972 E(CDIH)=36.293 E(NOE )=20.378 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1604.613 E(kin)=804.211 temperature=1002.967 | | Etotal =800.403 grad(E)=67.501 E(BOND)=312.298 E(ANGL)=330.583 | | E(IMPR)=79.177 E(VDW )=25.492 E(CDIH)=20.039 E(NOE )=32.814 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1564.372 E(kin)=804.051 temperature=1002.768 | | Etotal =760.321 grad(E)=65.666 E(BOND)=272.994 E(ANGL)=336.809 | | E(IMPR)=76.557 E(VDW )=20.580 E(CDIH)=15.294 E(NOE )=38.088 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1569.825 E(kin)=819.514 temperature=1022.052 | | Etotal =750.311 grad(E)=63.513 E(BOND)=259.048 E(ANGL)=363.870 | | E(IMPR)=60.565 E(VDW )=19.813 E(CDIH)=19.578 E(NOE )=27.437 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1540.150 E(kin)=817.838 temperature=1019.962 | | Etotal =722.312 grad(E)=63.592 E(BOND)=252.508 E(ANGL)=338.226 | | E(IMPR)=80.165 E(VDW )=17.305 E(CDIH)=13.025 E(NOE )=21.082 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1515.742 E(kin)=788.264 temperature=983.079 | | Etotal =727.478 grad(E)=61.506 E(BOND)=243.979 E(ANGL)=352.976 | | E(IMPR)=65.033 E(VDW )=17.341 E(CDIH)=20.178 E(NOE )=27.972 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1567.391 E(kin)=802.705 temperature=1001.089 | | Etotal =764.686 grad(E)=63.780 E(BOND)=275.664 E(ANGL)=357.036 | | E(IMPR)=68.410 E(VDW )=18.140 E(CDIH)=24.986 E(NOE )=20.450 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1551.200 E(kin)=806.309 temperature=1005.584 | | Etotal =744.892 grad(E)=62.919 E(BOND)=232.219 E(ANGL)=354.414 | | E(IMPR)=69.305 E(VDW )=20.550 E(CDIH)=43.487 E(NOE )=24.916 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1543.630 E(kin)=783.597 temperature=977.259 | | Etotal =760.033 grad(E)=64.816 E(BOND)=260.853 E(ANGL)=370.172 | | E(IMPR)=56.200 E(VDW )=21.218 E(CDIH)=28.599 E(NOE )=22.992 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1575.823 E(kin)=846.455 temperature=1055.652 | | Etotal =729.368 grad(E)=63.539 E(BOND)=250.844 E(ANGL)=353.904 | | E(IMPR)=64.275 E(VDW )=20.350 E(CDIH)=15.652 E(NOE )=24.342 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1552.357 E(kin)=792.218 temperature=988.011 | | Etotal =760.138 grad(E)=65.788 E(BOND)=260.028 E(ANGL)=373.942 | | E(IMPR)=66.925 E(VDW )=21.733 E(CDIH)=21.936 E(NOE )=15.575 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1573.432 E(kin)=814.676 temperature=1016.019 | | Etotal =758.756 grad(E)=65.241 E(BOND)=258.871 E(ANGL)=349.700 | | E(IMPR)=98.065 E(VDW )=20.156 E(CDIH)=18.307 E(NOE )=13.658 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1572.511 E(kin)=768.211 temperature=958.070 | | Etotal =804.300 grad(E)=64.504 E(BOND)=238.591 E(ANGL)=424.620 | | E(IMPR)=84.041 E(VDW )=21.933 E(CDIH)=19.095 E(NOE )=16.020 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1578.984 E(kin)=833.268 temperature=1039.206 | | Etotal =745.715 grad(E)=64.276 E(BOND)=241.349 E(ANGL)=386.487 | | E(IMPR)=59.915 E(VDW )=21.751 E(CDIH)=26.654 E(NOE )=9.559 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1551.809 E(kin)=797.980 temperature=995.197 | | Etotal =753.828 grad(E)=63.719 E(BOND)=277.515 E(ANGL)=347.285 | | E(IMPR)=61.574 E(VDW )=21.390 E(CDIH)=24.254 E(NOE )=21.811 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1547.995 E(kin)=784.414 temperature=978.278 | | Etotal =763.581 grad(E)=65.209 E(BOND)=255.848 E(ANGL)=373.292 | | E(IMPR)=59.852 E(VDW )=22.648 E(CDIH)=20.720 E(NOE )=31.222 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1607.178 E(kin)=773.993 temperature=965.282 | | Etotal =833.184 grad(E)=69.602 E(BOND)=299.902 E(ANGL)=402.909 | | E(IMPR)=52.934 E(VDW )=24.646 E(CDIH)=28.889 E(NOE )=23.904 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1583.995 E(kin)=829.285 temperature=1034.239 | | Etotal =754.709 grad(E)=61.599 E(BOND)=239.438 E(ANGL)=376.842 | | E(IMPR)=75.538 E(VDW )=22.161 E(CDIH)=24.076 E(NOE )=16.655 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1602.573 E(kin)=805.640 temperature=1004.749 | | Etotal =796.933 grad(E)=63.889 E(BOND)=264.643 E(ANGL)=370.158 | | E(IMPR)=89.861 E(VDW )=19.284 E(CDIH)=31.485 E(NOE )=21.503 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1621.512 E(kin)=785.116 temperature=979.153 | | Etotal =836.396 grad(E)=67.249 E(BOND)=309.236 E(ANGL)=363.540 | | E(IMPR)=84.244 E(VDW )=18.827 E(CDIH)=31.084 E(NOE )=29.465 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1590.604 E(kin)=755.694 temperature=942.460 | | Etotal =834.910 grad(E)=66.160 E(BOND)=273.482 E(ANGL)=385.364 | | E(IMPR)=108.752 E(VDW )=18.776 E(CDIH)=29.310 E(NOE )=19.225 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1628.589 E(kin)=831.325 temperature=1036.783 | | Etotal =797.264 grad(E)=66.676 E(BOND)=246.750 E(ANGL)=380.693 | | E(IMPR)=91.899 E(VDW )=19.413 E(CDIH)=39.838 E(NOE )=18.672 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1625.362 E(kin)=758.676 temperature=946.178 | | Etotal =866.686 grad(E)=67.258 E(BOND)=280.204 E(ANGL)=403.913 | | E(IMPR)=75.052 E(VDW )=20.254 E(CDIH)=37.128 E(NOE )=50.135 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1614.953 E(kin)=799.839 temperature=997.515 | | Etotal =815.114 grad(E)=64.396 E(BOND)=256.395 E(ANGL)=411.395 | | E(IMPR)=66.753 E(VDW )=19.955 E(CDIH)=35.080 E(NOE )=25.536 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1591.119 E(kin)=830.261 temperature=1035.456 | | Etotal =760.858 grad(E)=63.773 E(BOND)=247.503 E(ANGL)=367.981 | | E(IMPR)=63.452 E(VDW )=19.353 E(CDIH)=38.135 E(NOE )=24.435 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1635.226 E(kin)=791.439 temperature=987.039 | | Etotal =843.787 grad(E)=68.975 E(BOND)=279.048 E(ANGL)=403.170 | | E(IMPR)=74.549 E(VDW )=20.291 E(CDIH)=46.030 E(NOE )=20.700 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1622.039 E(kin)=792.866 temperature=988.819 | | Etotal =829.173 grad(E)=63.427 E(BOND)=254.768 E(ANGL)=380.417 | | E(IMPR)=107.992 E(VDW )=17.261 E(CDIH)=44.416 E(NOE )=24.319 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1599.274 E(kin)=826.361 temperature=1030.592 | | Etotal =772.913 grad(E)=65.100 E(BOND)=246.853 E(ANGL)=366.907 | | E(IMPR)=87.055 E(VDW )=15.629 E(CDIH)=34.841 E(NOE )=21.629 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1622.837 E(kin)=828.484 temperature=1033.239 | | Etotal =794.354 grad(E)=62.846 E(BOND)=247.995 E(ANGL)=385.690 | | E(IMPR)=85.829 E(VDW )=16.261 E(CDIH)=39.248 E(NOE )=19.331 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1605.347 E(kin)=808.637 temperature=1008.487 | | Etotal =796.711 grad(E)=63.228 E(BOND)=229.504 E(ANGL)=401.235 | | E(IMPR)=94.735 E(VDW )=15.564 E(CDIH)=34.065 E(NOE )=21.608 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1576.782 E(kin)=756.379 temperature=943.314 | | Etotal =820.403 grad(E)=67.581 E(BOND)=273.221 E(ANGL)=389.929 | | E(IMPR)=78.008 E(VDW )=16.667 E(CDIH)=37.554 E(NOE )=25.024 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1621.706 E(kin)=810.098 temperature=1010.310 | | Etotal =811.608 grad(E)=64.658 E(BOND)=278.266 E(ANGL)=358.898 | | E(IMPR)=101.313 E(VDW )=18.646 E(CDIH)=37.020 E(NOE )=17.465 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1597.287 E(kin)=785.110 temperature=979.146 | | Etotal =812.177 grad(E)=61.406 E(BOND)=217.681 E(ANGL)=400.617 | | E(IMPR)=103.949 E(VDW )=19.537 E(CDIH)=33.476 E(NOE )=36.918 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1594.139 E(kin)=798.047 temperature=995.281 | | Etotal =796.091 grad(E)=63.665 E(BOND)=231.650 E(ANGL)=377.438 | | E(IMPR)=98.182 E(VDW )=22.887 E(CDIH)=35.336 E(NOE )=30.599 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1612.752 E(kin)=787.794 temperature=982.493 | | Etotal =824.958 grad(E)=66.815 E(BOND)=256.663 E(ANGL)=416.111 | | E(IMPR)=84.729 E(VDW )=23.432 E(CDIH)=27.485 E(NOE )=16.538 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1633.249 E(kin)=807.968 temperature=1007.654 | | Etotal =825.281 grad(E)=67.616 E(BOND)=267.058 E(ANGL)=400.355 | | E(IMPR)=81.833 E(VDW )=25.087 E(CDIH)=31.485 E(NOE )=19.464 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1622.605 E(kin)=835.085 temperature=1041.471 | | Etotal =787.521 grad(E)=63.839 E(BOND)=247.723 E(ANGL)=357.660 | | E(IMPR)=94.139 E(VDW )=27.767 E(CDIH)=36.110 E(NOE )=24.123 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1640.027 E(kin)=762.357 temperature=950.769 | | Etotal =877.670 grad(E)=67.740 E(BOND)=302.472 E(ANGL)=408.897 | | E(IMPR)=82.675 E(VDW )=28.259 E(CDIH)=32.825 E(NOE )=22.542 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1639.708 E(kin)=813.552 temperature=1014.617 | | Etotal =826.157 grad(E)=65.650 E(BOND)=264.851 E(ANGL)=380.801 | | E(IMPR)=91.829 E(VDW )=31.154 E(CDIH)=42.523 E(NOE )=14.999 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1656.540 E(kin)=809.867 temperature=1010.022 | | Etotal =846.672 grad(E)=69.330 E(BOND)=280.623 E(ANGL)=403.708 | | E(IMPR)=76.560 E(VDW )=32.997 E(CDIH)=33.280 E(NOE )=19.503 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1662.095 E(kin)=790.969 temperature=986.453 | | Etotal =871.125 grad(E)=70.328 E(BOND)=291.704 E(ANGL)=414.761 | | E(IMPR)=89.828 E(VDW )=32.507 E(CDIH)=30.612 E(NOE )=11.715 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1649.858 E(kin)=797.131 temperature=994.137 | | Etotal =852.728 grad(E)=64.562 E(BOND)=284.990 E(ANGL)=361.513 | | E(IMPR)=114.947 E(VDW )=32.025 E(CDIH)=31.150 E(NOE )=28.103 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1682.273 E(kin)=805.419 temperature=1004.474 | | Etotal =876.854 grad(E)=69.665 E(BOND)=270.147 E(ANGL)=419.908 | | E(IMPR)=99.736 E(VDW )=28.696 E(CDIH)=31.012 E(NOE )=27.355 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1692.096 E(kin)=810.176 temperature=1010.407 | | Etotal =881.920 grad(E)=66.346 E(BOND)=251.829 E(ANGL)=435.164 | | E(IMPR)=90.105 E(VDW )=25.327 E(CDIH)=36.859 E(NOE )=42.636 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1681.015 E(kin)=769.004 temperature=959.059 | | Etotal =912.011 grad(E)=70.275 E(BOND)=292.494 E(ANGL)=439.123 | | E(IMPR)=85.852 E(VDW )=23.267 E(CDIH)=39.624 E(NOE )=31.652 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1686.862 E(kin)=833.767 temperature=1039.828 | | Etotal =853.095 grad(E)=68.745 E(BOND)=275.761 E(ANGL)=405.453 | | E(IMPR)=74.122 E(VDW )=21.417 E(CDIH)=42.673 E(NOE )=33.669 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1628.550 E(kin)=823.638 temperature=1027.196 | | Etotal =804.912 grad(E)=65.709 E(BOND)=255.289 E(ANGL)=386.926 | | E(IMPR)=77.139 E(VDW )=19.658 E(CDIH)=35.480 E(NOE )=30.420 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1595.246 E(kin)=802.107 temperature=1000.344 | | Etotal =793.139 grad(E)=67.828 E(BOND)=267.336 E(ANGL)=371.052 | | E(IMPR)=85.032 E(VDW )=19.737 E(CDIH)=31.817 E(NOE )=18.164 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1593.121 E(kin)=791.942 temperature=987.666 | | Etotal =801.179 grad(E)=69.177 E(BOND)=276.287 E(ANGL)=369.538 | | E(IMPR)=86.996 E(VDW )=19.239 E(CDIH)=33.747 E(NOE )=15.372 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1590.730 E(kin)=771.304 temperature=961.927 | | Etotal =819.426 grad(E)=69.053 E(BOND)=277.940 E(ANGL)=384.685 | | E(IMPR)=84.986 E(VDW )=17.995 E(CDIH)=36.068 E(NOE )=17.752 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1569.194 E(kin)=857.951 temperature=1069.989 | | Etotal =711.243 grad(E)=63.521 E(BOND)=230.466 E(ANGL)=360.108 | | E(IMPR)=63.910 E(VDW )=16.510 E(CDIH)=30.624 E(NOE )=9.625 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1548.623 E(kin)=773.331 temperature=964.455 | | Etotal =775.293 grad(E)=64.889 E(BOND)=256.033 E(ANGL)=365.216 | | E(IMPR)=78.105 E(VDW )=15.316 E(CDIH)=26.719 E(NOE )=33.903 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1593.624 E(kin)=842.783 temperature=1051.072 | | Etotal =750.841 grad(E)=64.713 E(BOND)=262.428 E(ANGL)=334.582 | | E(IMPR)=87.557 E(VDW )=15.624 E(CDIH)=36.054 E(NOE )=14.597 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1584.231 E(kin)=768.636 temperature=958.600 | | Etotal =815.595 grad(E)=67.655 E(BOND)=260.478 E(ANGL)=394.804 | | E(IMPR)=89.598 E(VDW )=14.718 E(CDIH)=48.660 E(NOE )=7.338 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1562.522 E(kin)=813.900 temperature=1015.051 | | Etotal =748.622 grad(E)=62.913 E(BOND)=248.262 E(ANGL)=337.450 | | E(IMPR)=91.248 E(VDW )=18.296 E(CDIH)=34.493 E(NOE )=18.873 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1591.049 E(kin)=808.595 temperature=1008.435 | | Etotal =782.454 grad(E)=65.796 E(BOND)=271.871 E(ANGL)=353.870 | | E(IMPR)=80.162 E(VDW )=20.688 E(CDIH)=26.632 E(NOE )=29.230 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1604.891 E(kin)=787.256 temperature=981.822 | | Etotal =817.634 grad(E)=66.744 E(BOND)=290.046 E(ANGL)=374.006 | | E(IMPR)=76.595 E(VDW )=22.299 E(CDIH)=33.621 E(NOE )=21.069 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1627.980 E(kin)=794.177 temperature=990.454 | | Etotal =833.804 grad(E)=64.963 E(BOND)=262.059 E(ANGL)=379.121 | | E(IMPR)=105.085 E(VDW )=23.321 E(CDIH)=42.235 E(NOE )=21.983 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1631.314 E(kin)=791.067 temperature=986.576 | | Etotal =840.247 grad(E)=66.158 E(BOND)=287.570 E(ANGL)=365.290 | | E(IMPR)=99.088 E(VDW )=23.194 E(CDIH)=38.217 E(NOE )=26.888 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1594.304 E(kin)=816.119 temperature=1017.819 | | Etotal =778.185 grad(E)=66.409 E(BOND)=292.062 E(ANGL)=343.471 | | E(IMPR)=70.883 E(VDW )=23.387 E(CDIH)=32.364 E(NOE )=16.018 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1586.181 E(kin)=769.687 temperature=959.911 | | Etotal =816.494 grad(E)=66.268 E(BOND)=247.544 E(ANGL)=416.853 | | E(IMPR)=85.927 E(VDW )=21.738 E(CDIH)=23.653 E(NOE )=20.778 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1596.716 E(kin)=790.574 temperature=985.960 | | Etotal =806.142 grad(E)=64.025 E(BOND)=262.171 E(ANGL)=381.212 | | E(IMPR)=103.324 E(VDW )=22.636 E(CDIH)=18.125 E(NOE )=18.673 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1610.431 E(kin)=799.112 temperature=996.608 | | Etotal =811.319 grad(E)=65.584 E(BOND)=226.269 E(ANGL)=434.400 | | E(IMPR)=92.269 E(VDW )=22.775 E(CDIH)=12.791 E(NOE )=22.815 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1588.306 E(kin)=810.359 temperature=1010.635 | | Etotal =777.947 grad(E)=62.847 E(BOND)=260.021 E(ANGL)=376.840 | | E(IMPR)=87.974 E(VDW )=22.654 E(CDIH)=14.334 E(NOE )=16.125 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1598.259 E(kin)=777.673 temperature=969.871 | | Etotal =820.586 grad(E)=66.800 E(BOND)=263.798 E(ANGL)=401.676 | | E(IMPR)=89.853 E(VDW )=24.284 E(CDIH)=20.590 E(NOE )=20.385 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1586.826 E(kin)=831.006 temperature=1036.385 | | Etotal =755.820 grad(E)=64.072 E(BOND)=258.102 E(ANGL)=344.579 | | E(IMPR)=86.164 E(VDW )=23.543 E(CDIH)=15.713 E(NOE )=27.721 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1564.155 E(kin)=796.095 temperature=992.846 | | Etotal =768.060 grad(E)=65.030 E(BOND)=260.733 E(ANGL)=341.580 | | E(IMPR)=91.827 E(VDW )=21.368 E(CDIH)=18.963 E(NOE )=33.590 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1570.787 E(kin)=825.655 temperature=1029.712 | | Etotal =745.131 grad(E)=63.746 E(BOND)=265.721 E(ANGL)=344.646 | | E(IMPR)=84.212 E(VDW )=21.631 E(CDIH)=23.743 E(NOE )=5.179 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1572.965 E(kin)=825.977 temperature=1030.112 | | Etotal =746.988 grad(E)=64.743 E(BOND)=242.393 E(ANGL)=359.500 | | E(IMPR)=84.631 E(VDW )=18.378 E(CDIH)=24.266 E(NOE )=17.820 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1546.144 E(kin)=758.358 temperature=945.783 | | Etotal =787.786 grad(E)=67.972 E(BOND)=283.939 E(ANGL)=349.152 | | E(IMPR)=102.321 E(VDW )=15.020 E(CDIH)=14.042 E(NOE )=23.312 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1547.839 E(kin)=817.971 temperature=1020.128 | | Etotal =729.869 grad(E)=64.574 E(BOND)=242.665 E(ANGL)=369.295 | | E(IMPR)=74.096 E(VDW )=14.683 E(CDIH)=11.036 E(NOE )=18.093 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1560.301 E(kin)=796.021 temperature=992.754 | | Etotal =764.280 grad(E)=64.695 E(BOND)=233.925 E(ANGL)=377.565 | | E(IMPR)=98.339 E(VDW )=14.007 E(CDIH)=12.565 E(NOE )=27.878 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1566.226 E(kin)=798.057 temperature=995.293 | | Etotal =768.168 grad(E)=67.590 E(BOND)=280.364 E(ANGL)=347.206 | | E(IMPR)=93.159 E(VDW )=15.804 E(CDIH)=13.109 E(NOE )=18.526 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1551.277 E(kin)=742.956 temperature=926.573 | | Etotal =808.321 grad(E)=67.339 E(BOND)=287.977 E(ANGL)=394.380 | | E(IMPR)=92.947 E(VDW )=14.011 E(CDIH)=8.559 E(NOE )=10.448 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1579.295 E(kin)=751.947 temperature=937.787 | | Etotal =827.348 grad(E)=69.402 E(BOND)=278.197 E(ANGL)=402.565 | | E(IMPR)=87.168 E(VDW )=14.466 E(CDIH)=22.387 E(NOE )=22.564 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1566.072 E(kin)=769.144 temperature=959.234 | | Etotal =796.927 grad(E)=68.680 E(BOND)=276.508 E(ANGL)=383.568 | | E(IMPR)=76.604 E(VDW )=15.801 E(CDIH)=23.157 E(NOE )=21.290 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1598.523 E(kin)=806.974 temperature=1006.414 | | Etotal =791.549 grad(E)=66.827 E(BOND)=262.570 E(ANGL)=389.504 | | E(IMPR)=85.356 E(VDW )=15.620 E(CDIH)=25.205 E(NOE )=13.295 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1638.361 E(kin)=835.018 temperature=1041.388 | | Etotal =803.343 grad(E)=65.826 E(BOND)=270.547 E(ANGL)=360.408 | | E(IMPR)=103.231 E(VDW )=15.796 E(CDIH)=31.626 E(NOE )=21.735 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1635.590 E(kin)=799.660 temperature=997.291 | | Etotal =835.930 grad(E)=68.643 E(BOND)=284.027 E(ANGL)=370.943 | | E(IMPR)=109.991 E(VDW )=15.808 E(CDIH)=27.040 E(NOE )=28.121 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1612.972 E(kin)=816.524 temperature=1018.324 | | Etotal =796.448 grad(E)=67.996 E(BOND)=273.360 E(ANGL)=371.566 | | E(IMPR)=80.169 E(VDW )=15.427 E(CDIH)=29.360 E(NOE )=26.565 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1600.548 E(kin)=806.993 temperature=1006.437 | | Etotal =793.554 grad(E)=66.919 E(BOND)=278.932 E(ANGL)=360.791 | | E(IMPR)=92.421 E(VDW )=16.212 E(CDIH)=25.202 E(NOE )=19.997 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1603.430 E(kin)=830.808 temperature=1036.138 | | Etotal =772.621 grad(E)=68.417 E(BOND)=299.472 E(ANGL)=330.398 | | E(IMPR)=78.533 E(VDW )=17.979 E(CDIH)=21.700 E(NOE )=24.538 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1589.391 E(kin)=826.172 temperature=1030.356 | | Etotal =763.219 grad(E)=65.019 E(BOND)=280.706 E(ANGL)=359.721 | | E(IMPR)=73.342 E(VDW )=19.685 E(CDIH)=12.640 E(NOE )=17.124 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1608.195 E(kin)=843.883 temperature=1052.444 | | Etotal =764.312 grad(E)=65.969 E(BOND)=279.369 E(ANGL)=357.571 | | E(IMPR)=68.955 E(VDW )=20.142 E(CDIH)=18.417 E(NOE )=19.858 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1597.610 E(kin)=791.673 temperature=987.330 | | Etotal =805.937 grad(E)=68.042 E(BOND)=262.153 E(ANGL)=398.920 | | E(IMPR)=83.180 E(VDW )=20.681 E(CDIH)=19.849 E(NOE )=21.155 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1570.331 E(kin)=809.340 temperature=1009.365 | | Etotal =760.991 grad(E)=65.864 E(BOND)=280.890 E(ANGL)=349.675 | | E(IMPR)=84.187 E(VDW )=21.809 E(CDIH)=14.433 E(NOE )=9.997 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1586.887 E(kin)=804.220 temperature=1002.979 | | Etotal =782.667 grad(E)=67.291 E(BOND)=263.805 E(ANGL)=359.495 | | E(IMPR)=91.162 E(VDW )=20.304 E(CDIH)=22.588 E(NOE )=25.312 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1577.396 E(kin)=777.770 temperature=969.992 | | Etotal =799.626 grad(E)=67.237 E(BOND)=302.423 E(ANGL)=336.242 | | E(IMPR)=97.548 E(VDW )=18.960 E(CDIH)=16.632 E(NOE )=27.821 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1592.369 E(kin)=836.254 temperature=1042.929 | | Etotal =756.116 grad(E)=64.930 E(BOND)=259.977 E(ANGL)=359.016 | | E(IMPR)=96.772 E(VDW )=17.597 E(CDIH)=15.467 E(NOE )=7.286 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1577.721 E(kin)=822.081 temperature=1025.254 | | Etotal =755.640 grad(E)=64.604 E(BOND)=251.991 E(ANGL)=356.661 | | E(IMPR)=88.456 E(VDW )=18.513 E(CDIH)=20.583 E(NOE )=19.436 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1566.510 E(kin)=805.593 temperature=1004.692 | | Etotal =760.917 grad(E)=68.368 E(BOND)=274.429 E(ANGL)=368.668 | | E(IMPR)=62.486 E(VDW )=16.673 E(CDIH)=10.188 E(NOE )=28.472 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1578.181 E(kin)=790.936 temperature=986.412 | | Etotal =787.245 grad(E)=66.221 E(BOND)=282.322 E(ANGL)=380.052 | | E(IMPR)=72.881 E(VDW )=15.993 E(CDIH)=12.566 E(NOE )=23.431 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1592.233 E(kin)=813.118 temperature=1014.076 | | Etotal =779.115 grad(E)=67.962 E(BOND)=290.306 E(ANGL)=348.558 | | E(IMPR)=91.809 E(VDW )=17.967 E(CDIH)=13.233 E(NOE )=17.242 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1596.484 E(kin)=814.982 temperature=1016.401 | | Etotal =781.502 grad(E)=67.005 E(BOND)=285.566 E(ANGL)=357.672 | | E(IMPR)=77.218 E(VDW )=17.542 E(CDIH)=18.775 E(NOE )=24.730 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1586.678 E(kin)=809.220 temperature=1009.214 | | Etotal =777.458 grad(E)=69.548 E(BOND)=288.328 E(ANGL)=367.360 | | E(IMPR)=70.679 E(VDW )=17.238 E(CDIH)=15.950 E(NOE )=17.904 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1592.513 E(kin)=797.238 temperature=994.271 | | Etotal =795.275 grad(E)=67.957 E(BOND)=277.548 E(ANGL)=388.459 | | E(IMPR)=82.814 E(VDW )=17.642 E(CDIH)=20.334 E(NOE )=8.477 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1601.863 E(kin)=832.056 temperature=1037.695 | | Etotal =769.807 grad(E)=65.818 E(BOND)=255.302 E(ANGL)=367.984 | | E(IMPR)=92.947 E(VDW )=15.911 E(CDIH)=18.942 E(NOE )=18.721 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1625.185 E(kin)=765.173 temperature=954.282 | | Etotal =860.012 grad(E)=72.602 E(BOND)=311.314 E(ANGL)=398.480 | | E(IMPR)=79.281 E(VDW )=14.881 E(CDIH)=14.244 E(NOE )=41.811 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1613.561 E(kin)=845.313 temperature=1054.227 | | Etotal =768.248 grad(E)=67.396 E(BOND)=267.136 E(ANGL)=373.310 | | E(IMPR)=74.319 E(VDW )=14.618 E(CDIH)=16.998 E(NOE )=21.867 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1632.611 E(kin)=834.997 temperature=1041.362 | | Etotal =797.614 grad(E)=68.472 E(BOND)=270.409 E(ANGL)=376.733 | | E(IMPR)=78.186 E(VDW )=14.593 E(CDIH)=31.665 E(NOE )=26.027 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1629.359 E(kin)=785.607 temperature=979.766 | | Etotal =843.752 grad(E)=71.574 E(BOND)=285.554 E(ANGL)=420.424 | | E(IMPR)=77.421 E(VDW )=16.112 E(CDIH)=26.744 E(NOE )=17.497 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1577.589 E(kin)=805.331 temperature=1004.364 | | Etotal =772.258 grad(E)=68.085 E(BOND)=314.924 E(ANGL)=347.124 | | E(IMPR)=64.643 E(VDW )=15.326 E(CDIH)=16.074 E(NOE )=14.167 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1571.256 E(kin)=782.884 temperature=976.370 | | Etotal =788.372 grad(E)=68.628 E(BOND)=277.371 E(ANGL)=386.652 | | E(IMPR)=75.004 E(VDW )=18.395 E(CDIH)=16.706 E(NOE )=14.244 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1605.095 E(kin)=820.468 temperature=1023.242 | | Etotal =784.627 grad(E)=65.579 E(BOND)=284.796 E(ANGL)=374.941 | | E(IMPR)=67.180 E(VDW )=20.430 E(CDIH)=17.113 E(NOE )=20.167 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1586.311 E(kin)=795.687 temperature=992.336 | | Etotal =790.624 grad(E)=66.408 E(BOND)=266.246 E(ANGL)=399.988 | | E(IMPR)=73.516 E(VDW )=21.824 E(CDIH)=18.702 E(NOE )=10.347 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1606.719 E(kin)=768.904 temperature=958.935 | | Etotal =837.815 grad(E)=70.284 E(BOND)=313.404 E(ANGL)=383.966 | | E(IMPR)=78.787 E(VDW )=23.055 E(CDIH)=21.557 E(NOE )=17.046 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1614.830 E(kin)=803.013 temperature=1001.474 | | Etotal =811.817 grad(E)=66.621 E(BOND)=261.592 E(ANGL)=409.063 | | E(IMPR)=73.961 E(VDW )=23.464 E(CDIH)=19.883 E(NOE )=23.854 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1583.986 E(kin)=761.931 temperature=950.238 | | Etotal =822.055 grad(E)=68.505 E(BOND)=302.219 E(ANGL)=408.505 | | E(IMPR)=56.897 E(VDW )=23.048 E(CDIH)=13.835 E(NOE )=17.550 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1605.361 E(kin)=801.742 temperature=999.888 | | Etotal =803.619 grad(E)=67.937 E(BOND)=291.096 E(ANGL)=368.170 | | E(IMPR)=77.606 E(VDW )=22.711 E(CDIH)=25.676 E(NOE )=18.361 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1602.979 E(kin)=846.414 temperature=1055.600 | | Etotal =756.565 grad(E)=65.970 E(BOND)=268.124 E(ANGL)=335.696 | | E(IMPR)=83.148 E(VDW )=24.411 E(CDIH)=20.733 E(NOE )=24.453 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1583.590 E(kin)=763.854 temperature=952.636 | | Etotal =819.737 grad(E)=68.353 E(BOND)=275.495 E(ANGL)=375.916 | | E(IMPR)=91.136 E(VDW )=26.704 E(CDIH)=21.287 E(NOE )=29.198 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1616.835 E(kin)=824.455 temperature=1028.215 | | Etotal =792.380 grad(E)=64.267 E(BOND)=245.103 E(ANGL)=390.942 | | E(IMPR)=78.270 E(VDW )=29.254 E(CDIH)=37.761 E(NOE )=11.051 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1609.741 E(kin)=834.469 temperature=1040.704 | | Etotal =775.272 grad(E)=64.459 E(BOND)=279.357 E(ANGL)=352.990 | | E(IMPR)=68.699 E(VDW )=25.796 E(CDIH)=35.835 E(NOE )=12.596 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1619.598 E(kin)=805.422 temperature=1004.478 | | Etotal =814.176 grad(E)=67.430 E(BOND)=275.479 E(ANGL)=413.668 | | E(IMPR)=58.932 E(VDW )=22.346 E(CDIH)=25.537 E(NOE )=18.215 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1594.343 E(kin)=842.217 temperature=1050.367 | | Etotal =752.125 grad(E)=64.786 E(BOND)=256.513 E(ANGL)=364.519 | | E(IMPR)=81.943 E(VDW )=21.488 E(CDIH)=16.378 E(NOE )=11.285 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1599.205 E(kin)=837.823 temperature=1044.887 | | Etotal =761.382 grad(E)=65.090 E(BOND)=249.279 E(ANGL)=382.815 | | E(IMPR)=75.005 E(VDW )=19.471 E(CDIH)=14.011 E(NOE )=20.801 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1594.704 E(kin)=790.488 temperature=985.853 | | Etotal =804.216 grad(E)=68.070 E(BOND)=298.579 E(ANGL)=366.859 | | E(IMPR)=78.044 E(VDW )=19.192 E(CDIH)=22.036 E(NOE )=19.506 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1629.253 E(kin)=807.391 temperature=1006.934 | | Etotal =821.861 grad(E)=66.420 E(BOND)=292.658 E(ANGL)=372.704 | | E(IMPR)=78.487 E(VDW )=20.960 E(CDIH)=27.481 E(NOE )=29.571 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1605.362 E(kin)=793.355 temperature=989.428 | | Etotal =812.007 grad(E)=66.728 E(BOND)=303.453 E(ANGL)=380.936 | | E(IMPR)=65.538 E(VDW )=19.796 E(CDIH)=23.220 E(NOE )=19.064 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1616.545 E(kin)=802.293 temperature=1000.576 | | Etotal =814.252 grad(E)=67.346 E(BOND)=272.316 E(ANGL)=413.388 | | E(IMPR)=74.670 E(VDW )=18.964 E(CDIH)=17.436 E(NOE )=17.478 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1582.565 E(kin)=817.173 temperature=1019.133 | | Etotal =765.392 grad(E)=66.233 E(BOND)=257.176 E(ANGL)=386.098 | | E(IMPR)=78.080 E(VDW )=18.570 E(CDIH)=13.675 E(NOE )=11.794 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1594.074 E(kin)=801.503 temperature=999.590 | | Etotal =792.571 grad(E)=66.611 E(BOND)=249.510 E(ANGL)=406.695 | | E(IMPR)=81.260 E(VDW )=19.039 E(CDIH)=12.865 E(NOE )=23.202 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1603.837 E(kin)=786.247 temperature=980.564 | | Etotal =817.590 grad(E)=68.027 E(BOND)=287.270 E(ANGL)=378.202 | | E(IMPR)=102.595 E(VDW )=19.937 E(CDIH)=16.656 E(NOE )=12.929 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1596.625 E(kin)=852.099 temperature=1062.691 | | Etotal =744.526 grad(E)=64.215 E(BOND)=233.020 E(ANGL)=375.946 | | E(IMPR)=83.312 E(VDW )=21.580 E(CDIH)=13.594 E(NOE )=17.075 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1591.250 E(kin)=790.065 temperature=985.325 | | Etotal =801.185 grad(E)=67.701 E(BOND)=279.279 E(ANGL)=388.262 | | E(IMPR)=76.389 E(VDW )=23.665 E(CDIH)=18.299 E(NOE )=15.291 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1620.540 E(kin)=839.882 temperature=1047.455 | | Etotal =780.658 grad(E)=64.939 E(BOND)=269.614 E(ANGL)=394.977 | | E(IMPR)=67.866 E(VDW )=26.250 E(CDIH)=13.118 E(NOE )=8.832 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1605.392 E(kin)=790.732 temperature=986.158 | | Etotal =814.660 grad(E)=69.234 E(BOND)=271.847 E(ANGL)=397.831 | | E(IMPR)=86.597 E(VDW )=26.965 E(CDIH)=17.731 E(NOE )=13.688 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1608.072 E(kin)=782.782 temperature=976.242 | | Etotal =825.291 grad(E)=68.053 E(BOND)=309.449 E(ANGL)=388.281 | | E(IMPR)=65.105 E(VDW )=25.104 E(CDIH)=20.922 E(NOE )=16.429 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1626.479 E(kin)=806.029 temperature=1005.235 | | Etotal =820.450 grad(E)=69.255 E(BOND)=320.896 E(ANGL)=351.588 | | E(IMPR)=91.896 E(VDW )=24.715 E(CDIH)=17.249 E(NOE )=14.105 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1605.924 E(kin)=831.199 temperature=1036.625 | | Etotal =774.726 grad(E)=67.314 E(BOND)=288.077 E(ANGL)=352.850 | | E(IMPR)=77.446 E(VDW )=23.179 E(CDIH)=20.453 E(NOE )=12.720 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1600.955 E(kin)=826.528 temperature=1030.800 | | Etotal =774.427 grad(E)=64.831 E(BOND)=263.959 E(ANGL)=383.081 | | E(IMPR)=64.855 E(VDW )=24.084 E(CDIH)=21.418 E(NOE )=17.030 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1579.547 E(kin)=780.663 temperature=973.599 | | Etotal =798.884 grad(E)=69.861 E(BOND)=301.303 E(ANGL)=375.647 | | E(IMPR)=70.608 E(VDW )=24.284 E(CDIH)=17.322 E(NOE )=9.721 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1591.952 E(kin)=843.803 temperature=1052.345 | | Etotal =748.148 grad(E)=67.157 E(BOND)=277.736 E(ANGL)=332.723 | | E(IMPR)=73.872 E(VDW )=24.919 E(CDIH)=25.505 E(NOE )=13.393 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1602.645 E(kin)=762.298 temperature=950.696 | | Etotal =840.346 grad(E)=69.471 E(BOND)=310.653 E(ANGL)=401.894 | | E(IMPR)=64.260 E(VDW )=25.364 E(CDIH)=24.441 E(NOE )=13.735 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1589.245 E(kin)=885.123 temperature=1103.876 | | Etotal =704.122 grad(E)=62.101 E(BOND)=252.092 E(ANGL)=331.439 | | E(IMPR)=61.352 E(VDW )=28.199 E(CDIH)=18.014 E(NOE )=13.026 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1614.619 E(kin)=793.219 temperature=989.258 | | Etotal =821.401 grad(E)=68.175 E(BOND)=258.316 E(ANGL)=396.340 | | E(IMPR)=91.693 E(VDW )=27.328 E(CDIH)=27.714 E(NOE )=20.009 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1605.046 E(kin)=848.252 temperature=1057.893 | | Etotal =756.794 grad(E)=66.544 E(BOND)=276.952 E(ANGL)=359.230 | | E(IMPR)=58.563 E(VDW )=25.766 E(CDIH)=21.823 E(NOE )=14.459 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1598.716 E(kin)=771.272 temperature=961.887 | | Etotal =827.444 grad(E)=70.593 E(BOND)=294.500 E(ANGL)=395.730 | | E(IMPR)=75.032 E(VDW )=23.573 E(CDIH)=18.024 E(NOE )=20.586 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1610.186 E(kin)=787.760 temperature=982.450 | | Etotal =822.426 grad(E)=70.227 E(BOND)=313.201 E(ANGL)=359.758 | | E(IMPR)=96.859 E(VDW )=21.262 E(CDIH)=16.650 E(NOE )=14.696 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1591.231 E(kin)=792.372 temperature=988.202 | | Etotal =798.859 grad(E)=69.486 E(BOND)=302.845 E(ANGL)=355.294 | | E(IMPR)=91.100 E(VDW )=20.297 E(CDIH)=16.525 E(NOE )=12.798 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1599.702 E(kin)=799.048 temperature=996.529 | | Etotal =800.654 grad(E)=68.785 E(BOND)=259.322 E(ANGL)=412.945 | | E(IMPR)=84.745 E(VDW )=19.498 E(CDIH)=16.566 E(NOE )=7.578 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1611.638 E(kin)=753.832 temperature=940.138 | | Etotal =857.806 grad(E)=69.655 E(BOND)=302.643 E(ANGL)=378.019 | | E(IMPR)=103.998 E(VDW )=17.435 E(CDIH)=22.763 E(NOE )=32.949 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1629.809 E(kin)=788.270 temperature=983.087 | | Etotal =841.539 grad(E)=66.510 E(BOND)=295.815 E(ANGL)=396.606 | | E(IMPR)=89.686 E(VDW )=16.982 E(CDIH)=20.288 E(NOE )=22.163 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1581.179 E(kin)=815.919 temperature=1017.569 | | Etotal =765.259 grad(E)=64.786 E(BOND)=275.772 E(ANGL)=371.628 | | E(IMPR)=72.170 E(VDW )=16.441 E(CDIH)=14.483 E(NOE )=14.765 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1601.204 E(kin)=757.815 temperature=945.106 | | Etotal =843.389 grad(E)=71.796 E(BOND)=319.243 E(ANGL)=404.710 | | E(IMPR)=69.299 E(VDW )=19.298 E(CDIH)=11.836 E(NOE )=19.003 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1578.813 E(kin)=813.146 temperature=1014.111 | | Etotal =765.667 grad(E)=64.851 E(BOND)=252.202 E(ANGL)=381.148 | | E(IMPR)=82.315 E(VDW )=20.020 E(CDIH)=17.296 E(NOE )=12.687 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1610.234 E(kin)=791.858 temperature=987.562 | | Etotal =818.376 grad(E)=70.821 E(BOND)=319.994 E(ANGL)=360.434 | | E(IMPR)=75.423 E(VDW )=22.048 E(CDIH)=26.037 E(NOE )=14.440 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1601.434 E(kin)=859.587 temperature=1072.030 | | Etotal =741.846 grad(E)=63.873 E(BOND)=243.816 E(ANGL)=363.684 | | E(IMPR)=76.839 E(VDW )=24.565 E(CDIH)=18.833 E(NOE )=14.109 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1611.640 E(kin)=784.177 temperature=977.982 | | Etotal =827.463 grad(E)=70.087 E(BOND)=283.111 E(ANGL)=394.896 | | E(IMPR)=84.841 E(VDW )=25.259 E(CDIH)=18.062 E(NOE )=21.293 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1612.005 E(kin)=798.269 temperature=995.557 | | Etotal =813.736 grad(E)=67.642 E(BOND)=251.515 E(ANGL)=416.674 | | E(IMPR)=75.511 E(VDW )=23.786 E(CDIH)=18.286 E(NOE )=27.963 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1609.227 E(kin)=862.106 temperature=1075.171 | | Etotal =747.122 grad(E)=63.736 E(BOND)=264.027 E(ANGL)=346.943 | | E(IMPR)=71.515 E(VDW )=22.829 E(CDIH)=20.964 E(NOE )=20.843 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1607.213 E(kin)=805.258 temperature=1004.273 | | Etotal =801.954 grad(E)=70.380 E(BOND)=256.871 E(ANGL)=401.334 | | E(IMPR)=61.071 E(VDW )=20.953 E(CDIH)=18.620 E(NOE )=43.106 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1608.961 E(kin)=753.615 temperature=939.868 | | Etotal =855.345 grad(E)=68.949 E(BOND)=277.081 E(ANGL)=415.096 | | E(IMPR)=88.727 E(VDW )=21.231 E(CDIH)=11.552 E(NOE )=41.658 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1604.037 E(kin)=829.054 temperature=1033.950 | | Etotal =774.983 grad(E)=65.698 E(BOND)=264.838 E(ANGL)=361.915 | | E(IMPR)=88.310 E(VDW )=20.309 E(CDIH)=8.731 E(NOE )=30.880 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1600.632 E(kin)=755.336 temperature=942.014 | | Etotal =845.295 grad(E)=72.858 E(BOND)=300.699 E(ANGL)=422.063 | | E(IMPR)=74.296 E(VDW )=21.332 E(CDIH)=8.183 E(NOE )=18.723 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1607.383 E(kin)=827.466 temperature=1031.970 | | Etotal =779.917 grad(E)=66.423 E(BOND)=266.451 E(ANGL)=390.680 | | E(IMPR)=69.372 E(VDW )=18.758 E(CDIH)=11.606 E(NOE )=23.050 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1615.085 E(kin)=798.660 temperature=996.045 | | Etotal =816.425 grad(E)=65.419 E(BOND)=276.986 E(ANGL)=407.964 | | E(IMPR)=77.013 E(VDW )=18.254 E(CDIH)=16.851 E(NOE )=19.356 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1651.592 E(kin)=810.366 temperature=1010.643 | | Etotal =841.227 grad(E)=69.489 E(BOND)=285.170 E(ANGL)=394.724 | | E(IMPR)=92.072 E(VDW )=17.585 E(CDIH)=19.459 E(NOE )=32.217 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1629.861 E(kin)=783.189 temperature=976.751 | | Etotal =846.672 grad(E)=67.851 E(BOND)=304.239 E(ANGL)=389.116 | | E(IMPR)=87.684 E(VDW )=16.757 E(CDIH)=28.803 E(NOE )=20.074 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1629.845 E(kin)=814.340 temperature=1015.600 | | Etotal =815.505 grad(E)=67.049 E(BOND)=262.974 E(ANGL)=400.695 | | E(IMPR)=83.318 E(VDW )=16.988 E(CDIH)=24.473 E(NOE )=27.056 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1601.411 E(kin)=775.982 temperature=967.762 | | Etotal =825.429 grad(E)=70.211 E(BOND)=301.047 E(ANGL)=377.986 | | E(IMPR)=94.069 E(VDW )=17.524 E(CDIH)=20.577 E(NOE )=14.227 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1620.030 E(kin)=812.230 temperature=1012.968 | | Etotal =807.801 grad(E)=66.178 E(BOND)=268.108 E(ANGL)=404.905 | | E(IMPR)=81.082 E(VDW )=20.342 E(CDIH)=19.129 E(NOE )=14.235 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1606.320 E(kin)=802.996 temperature=1001.453 | | Etotal =803.323 grad(E)=69.760 E(BOND)=274.563 E(ANGL)=401.532 | | E(IMPR)=87.783 E(VDW )=21.169 E(CDIH)=9.789 E(NOE )=8.488 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1578.576 E(kin)=806.605 temperature=1005.953 | | Etotal =771.971 grad(E)=65.473 E(BOND)=234.991 E(ANGL)=393.857 | | E(IMPR)=88.394 E(VDW )=21.129 E(CDIH)=11.335 E(NOE )=22.265 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1601.965 E(kin)=807.723 temperature=1007.347 | | Etotal =794.242 grad(E)=66.379 E(BOND)=275.231 E(ANGL)=389.742 | | E(IMPR)=71.010 E(VDW )=23.548 E(CDIH)=23.317 E(NOE )=11.393 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1598.099 E(kin)=749.752 temperature=935.049 | | Etotal =848.348 grad(E)=67.616 E(BOND)=287.115 E(ANGL)=419.590 | | E(IMPR)=89.891 E(VDW )=24.979 E(CDIH)=19.432 E(NOE )=7.341 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1589.482 E(kin)=756.845 temperature=943.895 | | Etotal =832.637 grad(E)=69.952 E(BOND)=306.935 E(ANGL)=398.376 | | E(IMPR)=72.427 E(VDW )=27.789 E(CDIH)=16.883 E(NOE )=10.227 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1593.383 E(kin)=813.862 temperature=1015.004 | | Etotal =779.521 grad(E)=64.791 E(BOND)=258.387 E(ANGL)=374.676 | | E(IMPR)=81.828 E(VDW )=28.333 E(CDIH)=19.663 E(NOE )=16.634 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1603.750 E(kin)=806.753 temperature=1006.137 | | Etotal =796.997 grad(E)=68.651 E(BOND)=284.746 E(ANGL)=379.742 | | E(IMPR)=80.344 E(VDW )=27.338 E(CDIH)=14.083 E(NOE )=10.744 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1616.758 E(kin)=785.980 temperature=980.231 | | Etotal =830.778 grad(E)=66.802 E(BOND)=290.148 E(ANGL)=386.194 | | E(IMPR)=95.597 E(VDW )=24.745 E(CDIH)=14.709 E(NOE )=19.385 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1590.278 E(kin)=799.075 temperature=996.562 | | Etotal =791.203 grad(E)=65.866 E(BOND)=277.702 E(ANGL)=373.157 | | E(IMPR)=79.155 E(VDW )=24.058 E(CDIH)=24.090 E(NOE )=13.041 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1609.837 E(kin)=777.653 temperature=969.846 | | Etotal =832.183 grad(E)=69.387 E(BOND)=298.935 E(ANGL)=378.678 | | E(IMPR)=90.410 E(VDW )=24.026 E(CDIH)=23.229 E(NOE )=16.906 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1624.867 E(kin)=791.392 temperature=986.981 | | Etotal =833.475 grad(E)=69.314 E(BOND)=283.513 E(ANGL)=408.646 | | E(IMPR)=91.241 E(VDW )=23.769 E(CDIH)=16.085 E(NOE )=10.221 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1623.351 E(kin)=790.255 temperature=985.562 | | Etotal =833.096 grad(E)=67.646 E(BOND)=281.131 E(ANGL)=393.511 | | E(IMPR)=79.529 E(VDW )=21.373 E(CDIH)=23.331 E(NOE )=34.221 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1608.473 E(kin)=831.087 temperature=1036.486 | | Etotal =777.387 grad(E)=68.372 E(BOND)=286.163 E(ANGL)=360.593 | | E(IMPR)=70.941 E(VDW )=19.269 E(CDIH)=16.102 E(NOE )=24.318 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1605.647 E(kin)=789.666 temperature=984.828 | | Etotal =815.981 grad(E)=67.027 E(BOND)=283.919 E(ANGL)=395.841 | | E(IMPR)=82.963 E(VDW )=19.042 E(CDIH)=14.397 E(NOE )=19.819 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1622.733 E(kin)=804.821 temperature=1003.728 | | Etotal =817.912 grad(E)=65.207 E(BOND)=284.074 E(ANGL)=376.511 | | E(IMPR)=90.247 E(VDW )=19.188 E(CDIH)=20.010 E(NOE )=27.883 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1602.195 E(kin)=816.501 temperature=1018.295 | | Etotal =785.694 grad(E)=67.030 E(BOND)=289.993 E(ANGL)=366.164 | | E(IMPR)=72.839 E(VDW )=17.660 E(CDIH)=21.303 E(NOE )=17.735 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1573.114 E(kin)=778.829 temperature=971.312 | | Etotal =794.286 grad(E)=64.066 E(BOND)=238.170 E(ANGL)=433.095 | | E(IMPR)=84.030 E(VDW )=17.924 E(CDIH)=12.867 E(NOE )=8.200 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1605.828 E(kin)=827.236 temperature=1031.683 | | Etotal =778.592 grad(E)=64.685 E(BOND)=267.253 E(ANGL)=363.766 | | E(IMPR)=95.613 E(VDW )=18.147 E(CDIH)=9.657 E(NOE )=24.155 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1586.827 E(kin)=799.475 temperature=997.061 | | Etotal =787.351 grad(E)=64.981 E(BOND)=264.203 E(ANGL)=395.864 | | E(IMPR)=88.993 E(VDW )=18.080 E(CDIH)=11.762 E(NOE )=8.449 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1586.382 E(kin)=761.734 temperature=949.993 | | Etotal =824.648 grad(E)=67.354 E(BOND)=307.185 E(ANGL)=400.982 | | E(IMPR)=71.652 E(VDW )=17.005 E(CDIH)=12.387 E(NOE )=15.435 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1584.525 E(kin)=794.789 temperature=991.217 | | Etotal =789.736 grad(E)=64.670 E(BOND)=286.964 E(ANGL)=367.501 | | E(IMPR)=88.851 E(VDW )=18.088 E(CDIH)=14.114 E(NOE )=14.218 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1606.639 E(kin)=832.462 temperature=1038.200 | | Etotal =774.177 grad(E)=62.662 E(BOND)=234.271 E(ANGL)=399.548 | | E(IMPR)=84.558 E(VDW )=16.582 E(CDIH)=19.020 E(NOE )=20.198 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1589.002 E(kin)=824.753 temperature=1028.586 | | Etotal =764.249 grad(E)=64.325 E(BOND)=267.123 E(ANGL)=365.681 | | E(IMPR)=84.757 E(VDW )=16.040 E(CDIH)=18.179 E(NOE )=12.469 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1593.666 E(kin)=758.396 temperature=945.830 | | Etotal =835.270 grad(E)=67.272 E(BOND)=286.446 E(ANGL)=408.040 | | E(IMPR)=92.511 E(VDW )=17.455 E(CDIH)=10.520 E(NOE )=20.297 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1611.380 E(kin)=802.584 temperature=1000.938 | | Etotal =808.797 grad(E)=65.486 E(BOND)=279.469 E(ANGL)=399.367 | | E(IMPR)=86.596 E(VDW )=17.279 E(CDIH)=9.006 E(NOE )=17.081 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1605.430 E(kin)=831.166 temperature=1036.584 | | Etotal =774.264 grad(E)=64.950 E(BOND)=234.568 E(ANGL)=413.096 | | E(IMPR)=73.405 E(VDW )=17.955 E(CDIH)=22.206 E(NOE )=13.034 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1617.207 E(kin)=846.138 temperature=1055.257 | | Etotal =771.069 grad(E)=62.037 E(BOND)=239.271 E(ANGL)=396.417 | | E(IMPR)=86.463 E(VDW )=17.541 E(CDIH)=17.373 E(NOE )=14.005 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1613.275 E(kin)=841.423 temperature=1049.376 | | Etotal =771.852 grad(E)=63.592 E(BOND)=253.743 E(ANGL)=394.372 | | E(IMPR)=70.364 E(VDW )=16.622 E(CDIH)=15.943 E(NOE )=20.809 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1584.150 E(kin)=787.911 temperature=982.639 | | Etotal =796.239 grad(E)=66.705 E(BOND)=231.756 E(ANGL)=429.982 | | E(IMPR)=89.077 E(VDW )=17.492 E(CDIH)=15.062 E(NOE )=12.869 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1618.941 E(kin)=821.321 temperature=1024.306 | | Etotal =797.620 grad(E)=65.927 E(BOND)=263.280 E(ANGL)=371.384 | | E(IMPR)=101.165 E(VDW )=18.813 E(CDIH)=18.951 E(NOE )=24.026 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1617.827 E(kin)=847.181 temperature=1056.557 | | Etotal =770.646 grad(E)=68.447 E(BOND)=291.987 E(ANGL)=353.970 | | E(IMPR)=60.608 E(VDW )=20.066 E(CDIH)=20.140 E(NOE )=23.874 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1593.859 E(kin)=805.493 temperature=1004.567 | | Etotal =788.366 grad(E)=67.083 E(BOND)=287.557 E(ANGL)=344.561 | | E(IMPR)=93.787 E(VDW )=20.262 E(CDIH)=16.441 E(NOE )=25.758 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1614.526 E(kin)=801.490 temperature=999.573 | | Etotal =813.036 grad(E)=67.420 E(BOND)=295.354 E(ANGL)=378.797 | | E(IMPR)=82.044 E(VDW )=20.951 E(CDIH)=14.129 E(NOE )=21.761 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1654.835 E(kin)=817.053 temperature=1018.984 | | Etotal =837.781 grad(E)=67.088 E(BOND)=286.025 E(ANGL)=393.174 | | E(IMPR)=96.988 E(VDW )=22.004 E(CDIH)=15.100 E(NOE )=24.491 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1626.898 E(kin)=777.309 temperature=969.416 | | Etotal =849.589 grad(E)=69.097 E(BOND)=272.858 E(ANGL)=440.630 | | E(IMPR)=71.739 E(VDW )=21.764 E(CDIH)=12.010 E(NOE )=30.588 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1608.708 E(kin)=803.702 temperature=1002.333 | | Etotal =805.006 grad(E)=65.804 E(BOND)=262.537 E(ANGL)=391.728 | | E(IMPR)=79.517 E(VDW )=21.056 E(CDIH)=15.263 E(NOE )=34.905 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1659.392 E(kin)=784.808 temperature=978.769 | | Etotal =874.584 grad(E)=71.412 E(BOND)=289.825 E(ANGL)=419.542 | | E(IMPR)=95.391 E(VDW )=22.531 E(CDIH)=19.514 E(NOE )=27.780 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3018.244 E(kin)=784.885 temperature=978.865 | | Etotal =2233.360 grad(E)=173.993 E(BOND)=273.201 E(ANGL)=1087.060 | | E(IMPR)=803.055 E(VDW )=22.686 E(CDIH)=16.632 E(NOE )=30.726 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1856.077 E(kin)=843.598 temperature=1052.089 | | Etotal =1012.479 grad(E)=111.813 E(BOND)=290.319 E(ANGL)=475.583 | | E(IMPR)=179.605 E(VDW )=24.451 E(CDIH)=14.340 E(NOE )=28.180 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1779.780 E(kin)=759.512 temperature=947.221 | | Etotal =1020.268 grad(E)=110.957 E(BOND)=277.142 E(ANGL)=495.634 | | E(IMPR)=175.830 E(VDW )=23.471 E(CDIH)=15.544 E(NOE )=32.647 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1759.712 E(kin)=736.355 temperature=918.342 | | Etotal =1023.356 grad(E)=111.694 E(BOND)=316.072 E(ANGL)=471.580 | | E(IMPR)=172.018 E(VDW )=24.481 E(CDIH)=15.021 E(NOE )=24.184 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1777.932 E(kin)=801.919 temperature=1000.110 | | Etotal =976.012 grad(E)=104.848 E(BOND)=299.793 E(ANGL)=465.615 | | E(IMPR)=140.136 E(VDW )=23.169 E(CDIH)=11.943 E(NOE )=35.357 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1743.155 E(kin)=808.783 temperature=1008.670 | | Etotal =934.371 grad(E)=107.994 E(BOND)=267.305 E(ANGL)=410.260 | | E(IMPR)=195.641 E(VDW )=22.335 E(CDIH)=12.925 E(NOE )=25.907 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1736.459 E(kin)=805.656 temperature=1004.770 | | Etotal =930.802 grad(E)=104.598 E(BOND)=312.059 E(ANGL)=398.051 | | E(IMPR)=165.004 E(VDW )=22.010 E(CDIH)=12.020 E(NOE )=21.660 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1751.570 E(kin)=856.321 temperature=1067.956 | | Etotal =895.249 grad(E)=100.915 E(BOND)=255.584 E(ANGL)=431.242 | | E(IMPR)=149.917 E(VDW )=23.070 E(CDIH)=8.727 E(NOE )=26.709 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1734.730 E(kin)=794.574 temperature=990.949 | | Etotal =940.156 grad(E)=105.941 E(BOND)=344.935 E(ANGL)=389.185 | | E(IMPR)=143.027 E(VDW )=23.262 E(CDIH)=9.704 E(NOE )=30.042 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1716.482 E(kin)=844.734 temperature=1053.506 | | Etotal =871.748 grad(E)=99.663 E(BOND)=282.148 E(ANGL)=414.426 | | E(IMPR)=104.677 E(VDW )=23.101 E(CDIH)=16.178 E(NOE )=31.219 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1739.241 E(kin)=820.210 temperature=1022.920 | | Etotal =919.032 grad(E)=102.762 E(BOND)=282.152 E(ANGL)=430.105 | | E(IMPR)=148.732 E(VDW )=21.882 E(CDIH)=15.218 E(NOE )=20.943 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1714.146 E(kin)=876.447 temperature=1093.056 | | Etotal =837.699 grad(E)=98.281 E(BOND)=259.471 E(ANGL)=416.624 | | E(IMPR)=110.891 E(VDW )=21.060 E(CDIH)=14.334 E(NOE )=15.319 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1726.074 E(kin)=820.814 temperature=1023.673 | | Etotal =905.260 grad(E)=101.368 E(BOND)=302.143 E(ANGL)=432.703 | | E(IMPR)=109.930 E(VDW )=21.224 E(CDIH)=15.415 E(NOE )=23.845 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1729.251 E(kin)=817.599 temperature=1019.665 | | Etotal =911.651 grad(E)=105.463 E(BOND)=291.782 E(ANGL)=429.924 | | E(IMPR)=129.890 E(VDW )=21.996 E(CDIH)=20.081 E(NOE )=17.979 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1741.000 E(kin)=857.142 temperature=1068.981 | | Etotal =883.857 grad(E)=106.679 E(BOND)=267.429 E(ANGL)=415.279 | | E(IMPR)=143.860 E(VDW )=21.692 E(CDIH)=14.563 E(NOE )=21.035 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1732.098 E(kin)=778.136 temperature=970.448 | | Etotal =953.962 grad(E)=109.021 E(BOND)=304.430 E(ANGL)=456.179 | | E(IMPR)=136.934 E(VDW )=20.551 E(CDIH)=17.060 E(NOE )=18.809 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1727.978 E(kin)=812.203 temperature=1012.935 | | Etotal =915.774 grad(E)=104.839 E(BOND)=242.624 E(ANGL)=482.791 | | E(IMPR)=130.359 E(VDW )=21.773 E(CDIH)=16.075 E(NOE )=22.152 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1712.918 E(kin)=790.528 temperature=985.903 | | Etotal =922.390 grad(E)=104.075 E(BOND)=282.759 E(ANGL)=442.578 | | E(IMPR)=129.537 E(VDW )=21.422 E(CDIH)=19.511 E(NOE )=26.584 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1724.326 E(kin)=727.995 temperature=907.915 | | Etotal =996.331 grad(E)=105.423 E(BOND)=344.307 E(ANGL)=449.764 | | E(IMPR)=141.371 E(VDW )=20.853 E(CDIH)=12.538 E(NOE )=27.498 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1709.194 E(kin)=791.888 temperature=987.599 | | Etotal =917.306 grad(E)=104.004 E(BOND)=296.604 E(ANGL)=425.698 | | E(IMPR)=140.420 E(VDW )=19.537 E(CDIH)=11.508 E(NOE )=23.539 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1708.409 E(kin)=796.438 temperature=993.274 | | Etotal =911.971 grad(E)=102.395 E(BOND)=309.745 E(ANGL)=443.823 | | E(IMPR)=115.910 E(VDW )=18.957 E(CDIH)=9.796 E(NOE )=13.739 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1701.072 E(kin)=794.999 temperature=991.479 | | Etotal =906.073 grad(E)=102.021 E(BOND)=315.448 E(ANGL)=435.732 | | E(IMPR)=102.924 E(VDW )=18.149 E(CDIH)=8.585 E(NOE )=25.235 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1679.721 E(kin)=823.490 temperature=1027.011 | | Etotal =856.231 grad(E)=97.509 E(BOND)=289.864 E(ANGL)=430.896 | | E(IMPR)=91.676 E(VDW )=17.852 E(CDIH)=10.274 E(NOE )=15.669 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1684.481 E(kin)=768.242 temperature=958.109 | | Etotal =916.239 grad(E)=100.402 E(BOND)=313.253 E(ANGL)=426.304 | | E(IMPR)=125.906 E(VDW )=17.405 E(CDIH)=14.687 E(NOE )=18.685 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1716.296 E(kin)=783.120 temperature=976.664 | | Etotal =933.176 grad(E)=102.681 E(BOND)=324.244 E(ANGL)=416.177 | | E(IMPR)=132.590 E(VDW )=18.110 E(CDIH)=12.421 E(NOE )=29.633 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1683.221 E(kin)=840.674 temperature=1048.442 | | Etotal =842.548 grad(E)=98.748 E(BOND)=266.494 E(ANGL)=413.103 | | E(IMPR)=117.354 E(VDW )=17.678 E(CDIH)=10.808 E(NOE )=17.112 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1694.800 E(kin)=783.054 temperature=976.581 | | Etotal =911.746 grad(E)=105.830 E(BOND)=315.735 E(ANGL)=409.122 | | E(IMPR)=141.910 E(VDW )=17.317 E(CDIH)=13.744 E(NOE )=13.917 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1680.099 E(kin)=832.351 temperature=1038.062 | | Etotal =847.748 grad(E)=97.849 E(BOND)=277.485 E(ANGL)=416.736 | | E(IMPR)=109.050 E(VDW )=17.700 E(CDIH)=9.953 E(NOE )=16.824 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1709.490 E(kin)=768.677 temperature=958.651 | | Etotal =940.813 grad(E)=103.699 E(BOND)=333.250 E(ANGL)=447.420 | | E(IMPR)=114.070 E(VDW )=16.707 E(CDIH)=8.538 E(NOE )=20.829 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1710.177 E(kin)=768.670 temperature=958.642 | | Etotal =941.508 grad(E)=105.778 E(BOND)=324.330 E(ANGL)=457.787 | | E(IMPR)=105.944 E(VDW )=15.774 E(CDIH)=11.303 E(NOE )=26.369 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1701.355 E(kin)=766.667 temperature=956.144 | | Etotal =934.688 grad(E)=103.239 E(BOND)=318.849 E(ANGL)=426.256 | | E(IMPR)=137.635 E(VDW )=16.403 E(CDIH)=10.519 E(NOE )=25.026 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1711.126 E(kin)=833.639 temperature=1039.668 | | Etotal =877.487 grad(E)=103.219 E(BOND)=266.141 E(ANGL)=427.301 | | E(IMPR)=133.678 E(VDW )=17.602 E(CDIH)=12.786 E(NOE )=19.980 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1726.600 E(kin)=770.270 temperature=960.638 | | Etotal =956.330 grad(E)=108.107 E(BOND)=303.297 E(ANGL)=444.508 | | E(IMPR)=156.634 E(VDW )=18.087 E(CDIH)=11.431 E(NOE )=22.372 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1710.824 E(kin)=813.849 temperature=1014.988 | | Etotal =896.975 grad(E)=103.331 E(BOND)=362.915 E(ANGL)=355.471 | | E(IMPR)=133.905 E(VDW )=18.523 E(CDIH)=9.617 E(NOE )=16.545 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1712.130 E(kin)=798.729 temperature=996.131 | | Etotal =913.401 grad(E)=108.144 E(BOND)=285.342 E(ANGL)=436.942 | | E(IMPR)=140.259 E(VDW )=18.589 E(CDIH)=16.771 E(NOE )=15.499 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1691.893 E(kin)=792.512 temperature=988.377 | | Etotal =899.380 grad(E)=98.001 E(BOND)=281.668 E(ANGL)=447.000 | | E(IMPR)=128.195 E(VDW )=18.097 E(CDIH)=10.713 E(NOE )=13.707 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1705.376 E(kin)=824.532 temperature=1028.311 | | Etotal =880.844 grad(E)=104.251 E(BOND)=297.162 E(ANGL)=408.341 | | E(IMPR)=130.244 E(VDW )=16.500 E(CDIH)=11.055 E(NOE )=17.542 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1707.482 E(kin)=810.323 temperature=1010.590 | | Etotal =897.159 grad(E)=101.776 E(BOND)=275.503 E(ANGL)=432.570 | | E(IMPR)=137.194 E(VDW )=15.698 E(CDIH)=12.418 E(NOE )=23.776 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1710.715 E(kin)=792.387 temperature=988.222 | | Etotal =918.328 grad(E)=104.652 E(BOND)=299.134 E(ANGL)=433.871 | | E(IMPR)=132.844 E(VDW )=16.524 E(CDIH)=18.036 E(NOE )=17.918 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1714.059 E(kin)=781.301 temperature=974.395 | | Etotal =932.758 grad(E)=100.499 E(BOND)=317.488 E(ANGL)=441.261 | | E(IMPR)=116.835 E(VDW )=18.066 E(CDIH)=23.007 E(NOE )=16.101 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1720.663 E(kin)=780.900 temperature=973.895 | | Etotal =939.763 grad(E)=109.097 E(BOND)=310.428 E(ANGL)=415.382 | | E(IMPR)=160.405 E(VDW )=17.100 E(CDIH)=20.799 E(NOE )=15.648 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1737.754 E(kin)=814.554 temperature=1015.867 | | Etotal =923.200 grad(E)=109.166 E(BOND)=266.842 E(ANGL)=470.619 | | E(IMPR)=133.554 E(VDW )=15.955 E(CDIH)=21.237 E(NOE )=14.994 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1747.917 E(kin)=777.199 temperature=969.280 | | Etotal =970.718 grad(E)=113.160 E(BOND)=298.623 E(ANGL)=492.232 | | E(IMPR)=126.615 E(VDW )=15.453 E(CDIH)=22.480 E(NOE )=15.315 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1719.509 E(kin)=801.981 temperature=1000.187 | | Etotal =917.528 grad(E)=108.236 E(BOND)=331.345 E(ANGL)=409.033 | | E(IMPR)=123.323 E(VDW )=14.955 E(CDIH)=12.929 E(NOE )=25.942 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1718.968 E(kin)=827.061 temperature=1031.464 | | Etotal =891.907 grad(E)=109.678 E(BOND)=311.251 E(ANGL)=387.491 | | E(IMPR)=132.110 E(VDW )=14.786 E(CDIH)=13.596 E(NOE )=32.672 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1700.818 E(kin)=807.401 temperature=1006.946 | | Etotal =893.417 grad(E)=103.941 E(BOND)=273.848 E(ANGL)=441.738 | | E(IMPR)=127.913 E(VDW )=14.272 E(CDIH)=14.030 E(NOE )=21.616 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1687.434 E(kin)=818.944 temperature=1021.342 | | Etotal =868.490 grad(E)=102.348 E(BOND)=314.742 E(ANGL)=389.613 | | E(IMPR)=112.700 E(VDW )=14.709 E(CDIH)=19.129 E(NOE )=17.597 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1706.545 E(kin)=790.758 temperature=986.190 | | Etotal =915.788 grad(E)=105.864 E(BOND)=335.884 E(ANGL)=386.357 | | E(IMPR)=144.839 E(VDW )=15.770 E(CDIH)=22.533 E(NOE )=10.405 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1719.834 E(kin)=830.826 temperature=1036.160 | | Etotal =889.008 grad(E)=102.279 E(BOND)=290.918 E(ANGL)=428.804 | | E(IMPR)=113.007 E(VDW )=16.264 E(CDIH)=18.503 E(NOE )=21.511 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1695.712 E(kin)=796.682 temperature=993.578 | | Etotal =899.030 grad(E)=103.424 E(BOND)=303.638 E(ANGL)=429.901 | | E(IMPR)=111.837 E(VDW )=14.913 E(CDIH)=14.424 E(NOE )=24.317 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1708.687 E(kin)=811.003 temperature=1011.438 | | Etotal =897.684 grad(E)=101.360 E(BOND)=305.414 E(ANGL)=413.959 | | E(IMPR)=131.450 E(VDW )=13.570 E(CDIH)=12.655 E(NOE )=20.636 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1703.640 E(kin)=812.426 temperature=1013.213 | | Etotal =891.213 grad(E)=101.310 E(BOND)=354.243 E(ANGL)=374.527 | | E(IMPR)=107.726 E(VDW )=12.099 E(CDIH)=9.812 E(NOE )=32.807 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1702.416 E(kin)=740.147 temperature=923.070 | | Etotal =962.269 grad(E)=101.827 E(BOND)=338.131 E(ANGL)=460.721 | | E(IMPR)=111.867 E(VDW )=12.926 E(CDIH)=13.281 E(NOE )=25.343 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1720.486 E(kin)=787.711 temperature=982.390 | | Etotal =932.775 grad(E)=101.361 E(BOND)=319.958 E(ANGL)=438.358 | | E(IMPR)=115.502 E(VDW )=12.607 E(CDIH)=12.548 E(NOE )=33.802 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1700.665 E(kin)=797.331 temperature=994.387 | | Etotal =903.334 grad(E)=103.669 E(BOND)=308.176 E(ANGL)=418.401 | | E(IMPR)=122.651 E(VDW )=12.840 E(CDIH)=20.586 E(NOE )=20.681 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1674.641 E(kin)=800.168 temperature=997.925 | | Etotal =874.473 grad(E)=95.755 E(BOND)=336.411 E(ANGL)=374.535 | | E(IMPR)=109.662 E(VDW )=13.839 E(CDIH)=24.377 E(NOE )=15.650 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1697.534 E(kin)=812.778 temperature=1013.652 | | Etotal =884.755 grad(E)=97.993 E(BOND)=314.077 E(ANGL)=400.112 | | E(IMPR)=118.734 E(VDW )=13.755 E(CDIH)=13.826 E(NOE )=24.251 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1694.229 E(kin)=800.674 temperature=998.556 | | Etotal =893.555 grad(E)=103.089 E(BOND)=351.587 E(ANGL)=387.419 | | E(IMPR)=108.425 E(VDW )=14.664 E(CDIH)=14.959 E(NOE )=16.501 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1686.227 E(kin)=818.137 temperature=1020.335 | | Etotal =868.090 grad(E)=94.785 E(BOND)=275.510 E(ANGL)=425.639 | | E(IMPR)=119.930 E(VDW )=14.027 E(CDIH)=13.550 E(NOE )=19.433 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1710.928 E(kin)=795.373 temperature=991.945 | | Etotal =915.555 grad(E)=100.709 E(BOND)=316.788 E(ANGL)=460.128 | | E(IMPR)=90.086 E(VDW )=13.263 E(CDIH)=14.132 E(NOE )=21.158 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1699.995 E(kin)=798.831 temperature=996.258 | | Etotal =901.164 grad(E)=100.301 E(BOND)=302.464 E(ANGL)=440.604 | | E(IMPR)=113.168 E(VDW )=13.424 E(CDIH)=14.493 E(NOE )=17.011 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1695.385 E(kin)=833.092 temperature=1038.986 | | Etotal =862.293 grad(E)=97.636 E(BOND)=262.958 E(ANGL)=458.847 | | E(IMPR)=93.496 E(VDW )=12.974 E(CDIH)=15.580 E(NOE )=18.437 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1685.096 E(kin)=805.850 temperature=1005.011 | | Etotal =879.246 grad(E)=96.014 E(BOND)=266.818 E(ANGL)=458.292 | | E(IMPR)=100.965 E(VDW )=14.067 E(CDIH)=13.837 E(NOE )=25.267 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1690.867 E(kin)=810.265 temperature=1010.517 | | Etotal =880.603 grad(E)=98.912 E(BOND)=339.672 E(ANGL)=376.521 | | E(IMPR)=111.745 E(VDW )=15.266 E(CDIH)=10.565 E(NOE )=26.834 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1686.621 E(kin)=862.857 temperature=1076.107 | | Etotal =823.764 grad(E)=95.778 E(BOND)=272.681 E(ANGL)=403.887 | | E(IMPR)=99.516 E(VDW )=16.768 E(CDIH)=15.919 E(NOE )=14.993 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1675.275 E(kin)=835.974 temperature=1042.581 | | Etotal =839.301 grad(E)=94.893 E(BOND)=295.515 E(ANGL)=382.491 | | E(IMPR)=106.828 E(VDW )=18.690 E(CDIH)=13.120 E(NOE )=22.658 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1705.452 E(kin)=763.859 temperature=952.643 | | Etotal =941.592 grad(E)=101.674 E(BOND)=334.945 E(ANGL)=432.730 | | E(IMPR)=112.563 E(VDW )=19.918 E(CDIH)=10.819 E(NOE )=30.618 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1698.502 E(kin)=773.017 temperature=964.064 | | Etotal =925.485 grad(E)=102.180 E(BOND)=318.372 E(ANGL)=455.791 | | E(IMPR)=108.313 E(VDW )=19.513 E(CDIH)=12.621 E(NOE )=10.876 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1714.963 E(kin)=766.752 temperature=956.251 | | Etotal =948.211 grad(E)=104.579 E(BOND)=323.969 E(ANGL)=421.124 | | E(IMPR)=141.438 E(VDW )=19.390 E(CDIH)=12.605 E(NOE )=29.684 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1707.575 E(kin)=804.615 temperature=1003.472 | | Etotal =902.960 grad(E)=104.863 E(BOND)=327.264 E(ANGL)=399.383 | | E(IMPR)=120.031 E(VDW )=17.160 E(CDIH)=10.044 E(NOE )=29.077 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1711.115 E(kin)=803.127 temperature=1001.616 | | Etotal =907.988 grad(E)=105.516 E(BOND)=317.418 E(ANGL)=424.490 | | E(IMPR)=116.559 E(VDW )=17.278 E(CDIH)=7.918 E(NOE )=24.325 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1686.115 E(kin)=809.995 temperature=1010.181 | | Etotal =876.120 grad(E)=97.394 E(BOND)=317.989 E(ANGL)=410.845 | | E(IMPR)=100.453 E(VDW )=17.474 E(CDIH)=9.276 E(NOE )=20.083 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1709.244 E(kin)=809.454 temperature=1009.507 | | Etotal =899.790 grad(E)=105.711 E(BOND)=298.145 E(ANGL)=428.928 | | E(IMPR)=122.643 E(VDW )=18.434 E(CDIH)=11.246 E(NOE )=20.394 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1698.302 E(kin)=810.918 temperature=1011.332 | | Etotal =887.384 grad(E)=103.256 E(BOND)=294.407 E(ANGL)=414.488 | | E(IMPR)=130.864 E(VDW )=17.657 E(CDIH)=14.502 E(NOE )=15.466 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1680.818 E(kin)=825.447 temperature=1029.451 | | Etotal =855.372 grad(E)=102.104 E(BOND)=328.960 E(ANGL)=356.183 | | E(IMPR)=119.486 E(VDW )=16.273 E(CDIH)=14.827 E(NOE )=19.643 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1688.727 E(kin)=796.580 temperature=993.450 | | Etotal =892.148 grad(E)=103.523 E(BOND)=297.004 E(ANGL)=434.912 | | E(IMPR)=113.658 E(VDW )=16.171 E(CDIH)=9.079 E(NOE )=21.323 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1704.483 E(kin)=791.857 temperature=987.560 | | Etotal =912.626 grad(E)=104.931 E(BOND)=302.793 E(ANGL)=422.426 | | E(IMPR)=126.843 E(VDW )=15.195 E(CDIH)=9.492 E(NOE )=35.877 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1696.114 E(kin)=754.475 temperature=940.940 | | Etotal =941.639 grad(E)=102.728 E(BOND)=301.439 E(ANGL)=476.694 | | E(IMPR)=103.798 E(VDW )=14.566 E(CDIH)=13.789 E(NOE )=31.352 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1693.026 E(kin)=760.492 temperature=948.444 | | Etotal =932.534 grad(E)=103.532 E(BOND)=336.184 E(ANGL)=424.963 | | E(IMPR)=116.875 E(VDW )=15.437 E(CDIH)=8.958 E(NOE )=30.117 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1695.033 E(kin)=799.135 temperature=996.637 | | Etotal =895.898 grad(E)=105.594 E(BOND)=283.297 E(ANGL)=406.474 | | E(IMPR)=155.813 E(VDW )=16.605 E(CDIH)=11.496 E(NOE )=22.213 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1696.690 E(kin)=796.590 temperature=993.463 | | Etotal =900.100 grad(E)=105.111 E(BOND)=284.824 E(ANGL)=422.820 | | E(IMPR)=131.253 E(VDW )=16.472 E(CDIH)=14.923 E(NOE )=29.809 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1711.266 E(kin)=783.652 temperature=977.327 | | Etotal =927.615 grad(E)=103.558 E(BOND)=306.412 E(ANGL)=429.130 | | E(IMPR)=124.046 E(VDW )=17.471 E(CDIH)=14.473 E(NOE )=36.083 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1724.912 E(kin)=777.596 temperature=969.775 | | Etotal =947.316 grad(E)=107.907 E(BOND)=312.278 E(ANGL)=440.989 | | E(IMPR)=139.591 E(VDW )=17.727 E(CDIH)=12.462 E(NOE )=24.269 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1717.999 E(kin)=835.570 temperature=1042.077 | | Etotal =882.429 grad(E)=101.010 E(BOND)=252.804 E(ANGL)=433.418 | | E(IMPR)=114.486 E(VDW )=16.698 E(CDIH)=15.257 E(NOE )=49.766 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1722.812 E(kin)=815.777 temperature=1017.392 | | Etotal =907.035 grad(E)=101.676 E(BOND)=285.168 E(ANGL)=457.674 | | E(IMPR)=102.431 E(VDW )=16.077 E(CDIH)=16.119 E(NOE )=29.565 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1744.952 E(kin)=842.553 temperature=1050.785 | | Etotal =902.399 grad(E)=104.718 E(BOND)=251.903 E(ANGL)=442.444 | | E(IMPR)=133.346 E(VDW )=15.913 E(CDIH)=18.148 E(NOE )=40.644 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1721.930 E(kin)=832.160 temperature=1037.823 | | Etotal =889.771 grad(E)=101.435 E(BOND)=279.956 E(ANGL)=436.748 | | E(IMPR)=112.363 E(VDW )=17.142 E(CDIH)=16.120 E(NOE )=27.443 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1713.295 E(kin)=804.010 temperature=1002.717 | | Etotal =909.285 grad(E)=103.802 E(BOND)=296.366 E(ANGL)=434.719 | | E(IMPR)=117.937 E(VDW )=19.737 E(CDIH)=19.341 E(NOE )=21.183 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1708.131 E(kin)=805.203 temperature=1004.204 | | Etotal =902.928 grad(E)=102.893 E(BOND)=278.500 E(ANGL)=418.009 | | E(IMPR)=147.392 E(VDW )=20.833 E(CDIH)=20.344 E(NOE )=17.851 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1715.119 E(kin)=821.210 temperature=1024.168 | | Etotal =893.909 grad(E)=102.067 E(BOND)=276.864 E(ANGL)=444.515 | | E(IMPR)=104.839 E(VDW )=21.967 E(CDIH)=20.395 E(NOE )=25.328 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1717.807 E(kin)=802.030 temperature=1000.248 | | Etotal =915.777 grad(E)=104.499 E(BOND)=259.587 E(ANGL)=468.361 | | E(IMPR)=137.536 E(VDW )=20.916 E(CDIH)=18.777 E(NOE )=10.600 | ------------------------------------------------------------------------------- %atoms " -5 -ILE -CD1 " and " -6 -PRO -HD2 " only 0.01 A apart --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1708.030 E(kin)=805.351 temperature=1004.389 | | Etotal =902.679 grad(E)=104.242 E(BOND)=298.698 E(ANGL)=421.435 | | E(IMPR)=126.429 E(VDW )=19.042 E(CDIH)=18.030 E(NOE )=19.044 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1700.475 E(kin)=786.282 temperature=980.607 | | Etotal =914.193 grad(E)=100.625 E(BOND)=302.187 E(ANGL)=436.367 | | E(IMPR)=122.480 E(VDW )=16.235 E(CDIH)=15.684 E(NOE )=21.240 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1718.222 E(kin)=801.835 temperature=1000.005 | | Etotal =916.386 grad(E)=103.570 E(BOND)=305.163 E(ANGL)=456.895 | | E(IMPR)=102.083 E(VDW )=15.092 E(CDIH)=12.099 E(NOE )=25.055 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1698.239 E(kin)=755.522 temperature=942.246 | | Etotal =942.717 grad(E)=103.766 E(BOND)=373.836 E(ANGL)=416.566 | | E(IMPR)=113.283 E(VDW )=14.510 E(CDIH)=15.977 E(NOE )=8.546 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1695.137 E(kin)=787.659 temperature=982.324 | | Etotal =907.478 grad(E)=102.477 E(BOND)=337.822 E(ANGL)=407.401 | | E(IMPR)=109.812 E(VDW )=14.638 E(CDIH)=18.857 E(NOE )=18.948 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1694.746 E(kin)=823.806 temperature=1027.406 | | Etotal =870.939 grad(E)=99.325 E(BOND)=302.609 E(ANGL)=401.023 | | E(IMPR)=110.178 E(VDW )=15.021 E(CDIH)=14.223 E(NOE )=27.885 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1708.796 E(kin)=831.298 temperature=1036.749 | | Etotal =877.498 grad(E)=102.464 E(BOND)=310.981 E(ANGL)=412.972 | | E(IMPR)=104.714 E(VDW )=17.046 E(CDIH)=12.328 E(NOE )=19.457 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1701.367 E(kin)=806.672 temperature=1006.036 | | Etotal =894.696 grad(E)=101.370 E(BOND)=302.128 E(ANGL)=430.678 | | E(IMPR)=110.493 E(VDW )=18.711 E(CDIH)=10.222 E(NOE )=22.463 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1704.439 E(kin)=804.905 temperature=1003.833 | | Etotal =899.534 grad(E)=99.291 E(BOND)=285.456 E(ANGL)=426.612 | | E(IMPR)=132.680 E(VDW )=19.744 E(CDIH)=13.976 E(NOE )=21.065 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1713.178 E(kin)=811.027 temperature=1011.469 | | Etotal =902.151 grad(E)=101.548 E(BOND)=309.509 E(ANGL)=401.729 | | E(IMPR)=130.521 E(VDW )=19.430 E(CDIH)=10.834 E(NOE )=30.129 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1713.019 E(kin)=772.504 temperature=963.425 | | Etotal =940.515 grad(E)=102.021 E(BOND)=347.304 E(ANGL)=412.171 | | E(IMPR)=118.769 E(VDW )=20.043 E(CDIH)=9.490 E(NOE )=32.738 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1729.089 E(kin)=812.597 temperature=1013.426 | | Etotal =916.492 grad(E)=101.591 E(BOND)=302.808 E(ANGL)=427.080 | | E(IMPR)=130.910 E(VDW )=20.632 E(CDIH)=9.378 E(NOE )=25.685 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1703.070 E(kin)=810.174 temperature=1010.404 | | Etotal =892.896 grad(E)=94.505 E(BOND)=289.769 E(ANGL)=439.365 | | E(IMPR)=114.350 E(VDW )=20.914 E(CDIH)=9.551 E(NOE )=18.947 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1712.472 E(kin)=787.265 temperature=981.833 | | Etotal =925.207 grad(E)=100.449 E(BOND)=338.021 E(ANGL)=401.598 | | E(IMPR)=130.043 E(VDW )=20.536 E(CDIH)=8.401 E(NOE )=26.609 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1726.051 E(kin)=805.556 temperature=1004.645 | | Etotal =920.495 grad(E)=101.872 E(BOND)=322.201 E(ANGL)=406.459 | | E(IMPR)=123.853 E(VDW )=21.551 E(CDIH)=17.095 E(NOE )=29.336 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1738.544 E(kin)=786.980 temperature=981.478 | | Etotal =951.563 grad(E)=108.122 E(BOND)=314.501 E(ANGL)=456.302 | | E(IMPR)=122.686 E(VDW )=20.699 E(CDIH)=16.319 E(NOE )=21.056 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1726.762 E(kin)=789.372 temperature=984.461 | | Etotal =937.391 grad(E)=105.029 E(BOND)=311.673 E(ANGL)=437.847 | | E(IMPR)=130.407 E(VDW )=20.758 E(CDIH)=20.850 E(NOE )=15.855 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1710.854 E(kin)=777.521 temperature=969.681 | | Etotal =933.333 grad(E)=103.119 E(BOND)=322.278 E(ANGL)=433.169 | | E(IMPR)=128.774 E(VDW )=18.885 E(CDIH)=9.863 E(NOE )=20.363 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1718.464 E(kin)=790.615 temperature=986.012 | | Etotal =927.849 grad(E)=101.888 E(BOND)=347.823 E(ANGL)=410.360 | | E(IMPR)=119.380 E(VDW )=19.067 E(CDIH)=11.924 E(NOE )=19.295 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1701.115 E(kin)=807.036 temperature=1006.491 | | Etotal =894.078 grad(E)=101.393 E(BOND)=293.771 E(ANGL)=423.860 | | E(IMPR)=119.381 E(VDW )=18.110 E(CDIH)=10.807 E(NOE )=28.149 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1707.223 E(kin)=866.433 temperature=1080.568 | | Etotal =840.790 grad(E)=96.001 E(BOND)=285.016 E(ANGL)=393.741 | | E(IMPR)=105.418 E(VDW )=16.857 E(CDIH)=11.269 E(NOE )=28.489 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1706.582 E(kin)=790.297 temperature=985.614 | | Etotal =916.286 grad(E)=100.211 E(BOND)=309.000 E(ANGL)=455.929 | | E(IMPR)=96.591 E(VDW )=15.979 E(CDIH)=10.086 E(NOE )=28.700 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1687.317 E(kin)=810.449 temperature=1010.747 | | Etotal =876.868 grad(E)=101.072 E(BOND)=300.204 E(ANGL)=425.778 | | E(IMPR)=103.304 E(VDW )=14.653 E(CDIH)=6.205 E(NOE )=26.723 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1684.704 E(kin)=802.200 temperature=1000.459 | | Etotal =882.505 grad(E)=99.158 E(BOND)=292.150 E(ANGL)=463.126 | | E(IMPR)=91.966 E(VDW )=15.859 E(CDIH)=10.257 E(NOE )=9.147 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1703.219 E(kin)=811.046 temperature=1011.491 | | Etotal =892.174 grad(E)=103.580 E(BOND)=267.922 E(ANGL)=447.208 | | E(IMPR)=126.354 E(VDW )=16.031 E(CDIH)=13.855 E(NOE )=20.802 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1713.195 E(kin)=850.754 temperature=1061.013 | | Etotal =862.441 grad(E)=103.177 E(BOND)=304.760 E(ANGL)=378.878 | | E(IMPR)=133.189 E(VDW )=14.992 E(CDIH)=14.300 E(NOE )=16.322 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1728.021 E(kin)=821.999 temperature=1025.152 | | Etotal =906.022 grad(E)=107.988 E(BOND)=371.532 E(ANGL)=368.830 | | E(IMPR)=122.455 E(VDW )=15.657 E(CDIH)=13.094 E(NOE )=14.454 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1742.406 E(kin)=804.988 temperature=1003.937 | | Etotal =937.418 grad(E)=108.155 E(BOND)=291.863 E(ANGL)=450.230 | | E(IMPR)=152.390 E(VDW )=16.360 E(CDIH)=10.431 E(NOE )=16.144 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1729.904 E(kin)=816.685 temperature=1018.525 | | Etotal =913.219 grad(E)=105.538 E(BOND)=311.288 E(ANGL)=373.610 | | E(IMPR)=168.398 E(VDW )=16.024 E(CDIH)=15.558 E(NOE )=28.342 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1729.535 E(kin)=831.414 temperature=1036.894 | | Etotal =898.121 grad(E)=105.783 E(BOND)=287.230 E(ANGL)=407.331 | | E(IMPR)=151.265 E(VDW )=16.677 E(CDIH)=9.369 E(NOE )=26.249 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1721.903 E(kin)=815.822 temperature=1017.448 | | Etotal =906.081 grad(E)=105.429 E(BOND)=350.862 E(ANGL)=399.725 | | E(IMPR)=107.667 E(VDW )=17.975 E(CDIH)=14.179 E(NOE )=15.672 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1756.720 E(kin)=759.451 temperature=947.145 | | Etotal =997.270 grad(E)=110.681 E(BOND)=362.925 E(ANGL)=451.228 | | E(IMPR)=119.608 E(VDW )=19.376 E(CDIH)=20.456 E(NOE )=23.676 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1739.161 E(kin)=790.800 temperature=986.242 | | Etotal =948.361 grad(E)=106.456 E(BOND)=297.356 E(ANGL)=456.434 | | E(IMPR)=132.777 E(VDW )=20.085 E(CDIH)=19.812 E(NOE )=21.897 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1724.758 E(kin)=759.353 temperature=947.023 | | Etotal =965.405 grad(E)=108.736 E(BOND)=316.041 E(ANGL)=452.005 | | E(IMPR)=126.314 E(VDW )=19.596 E(CDIH)=15.092 E(NOE )=36.356 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1732.016 E(kin)=741.135 temperature=924.303 | | Etotal =990.881 grad(E)=109.572 E(BOND)=332.547 E(ANGL)=462.094 | | E(IMPR)=142.902 E(VDW )=18.820 E(CDIH)=9.439 E(NOE )=25.078 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1716.797 E(kin)=778.342 temperature=970.705 | | Etotal =938.455 grad(E)=101.136 E(BOND)=329.006 E(ANGL)=418.026 | | E(IMPR)=113.655 E(VDW )=17.971 E(CDIH)=9.320 E(NOE )=50.478 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1721.093 E(kin)=801.802 temperature=999.964 | | Etotal =919.291 grad(E)=104.833 E(BOND)=331.131 E(ANGL)=379.754 | | E(IMPR)=155.712 E(VDW )=16.340 E(CDIH)=10.397 E(NOE )=25.957 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1718.888 E(kin)=704.779 temperature=878.961 | | Etotal =1014.109 grad(E)=110.035 E(BOND)=359.738 E(ANGL)=476.671 | | E(IMPR)=126.990 E(VDW )=16.397 E(CDIH)=12.623 E(NOE )=21.689 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1702.404 E(kin)=829.446 temperature=1034.439 | | Etotal =872.958 grad(E)=100.794 E(BOND)=270.330 E(ANGL)=416.139 | | E(IMPR)=132.054 E(VDW )=17.571 E(CDIH)=19.047 E(NOE )=17.816 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1707.672 E(kin)=818.715 temperature=1021.056 | | Etotal =888.957 grad(E)=102.699 E(BOND)=310.594 E(ANGL)=392.262 | | E(IMPR)=130.202 E(VDW )=18.998 E(CDIH)=17.874 E(NOE )=19.027 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1719.093 E(kin)=790.699 temperature=986.116 | | Etotal =928.394 grad(E)=101.250 E(BOND)=351.124 E(ANGL)=413.294 | | E(IMPR)=108.245 E(VDW )=19.228 E(CDIH)=17.725 E(NOE )=18.777 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1715.415 E(kin)=799.054 temperature=996.535 | | Etotal =916.362 grad(E)=102.250 E(BOND)=306.130 E(ANGL)=421.984 | | E(IMPR)=125.386 E(VDW )=19.252 E(CDIH)=15.536 E(NOE )=28.075 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1721.849 E(kin)=798.995 temperature=996.463 | | Etotal =922.854 grad(E)=104.263 E(BOND)=302.526 E(ANGL)=430.124 | | E(IMPR)=134.713 E(VDW )=21.776 E(CDIH)=14.605 E(NOE )=19.109 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2244.208 E(kin)=880.329 temperature=1097.897 | | Etotal =1363.879 grad(E)=107.607 E(BOND)=280.986 E(ANGL)=357.575 | | E(IMPR)=123.084 E(VDW )=17.155 E(CDIH)=558.032 E(NOE )=27.047 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1654.672 E(kin)=758.416 temperature=945.854 | | Etotal =896.256 grad(E)=94.050 E(BOND)=281.329 E(ANGL)=381.218 | | E(IMPR)=107.062 E(VDW )=20.707 E(CDIH)=51.011 E(NOE )=54.928 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995636 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1662.188 E(kin)=758.416 temperature=945.854 | | Etotal =903.773 grad(E)=94.052 E(BOND)=281.329 E(ANGL)=381.218 | | E(IMPR)=107.062 E(VDW )=28.224 E(CDIH)=51.011 E(NOE )=54.928 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1540.499 E(kin)=731.521 temperature=912.313 | | Etotal =808.978 grad(E)=88.610 E(BOND)=224.979 E(ANGL)=390.598 | | E(IMPR)=92.298 E(VDW )=12.314 E(CDIH)=33.897 E(NOE )=54.893 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01368 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1544.534 E(kin)=731.521 temperature=912.313 | | Etotal =813.013 grad(E)=88.613 E(BOND)=224.979 E(ANGL)=390.598 | | E(IMPR)=92.298 E(VDW )=16.349 E(CDIH)=33.897 E(NOE )=54.893 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1504.212 E(kin)=698.373 temperature=870.973 | | Etotal =805.839 grad(E)=88.133 E(BOND)=228.830 E(ANGL)=378.493 | | E(IMPR)=83.596 E(VDW )=22.732 E(CDIH)=34.490 E(NOE )=57.698 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02467 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1512.034 E(kin)=698.373 temperature=870.973 | | Etotal =813.661 grad(E)=88.137 E(BOND)=228.830 E(ANGL)=378.493 | | E(IMPR)=83.596 E(VDW )=30.554 E(CDIH)=34.490 E(NOE )=57.698 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1374.049 E(kin)=624.102 temperature=778.345 | | Etotal =749.947 grad(E)=87.450 E(BOND)=223.962 E(ANGL)=333.928 | | E(IMPR)=87.429 E(VDW )=16.171 E(CDIH)=10.065 E(NOE )=78.392 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972932 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1379.030 E(kin)=624.102 temperature=778.345 | | Etotal =754.928 grad(E)=87.452 E(BOND)=223.962 E(ANGL)=333.928 | | E(IMPR)=87.429 E(VDW )=21.151 E(CDIH)=10.065 E(NOE )=78.392 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1332.723 E(kin)=565.255 temperature=704.955 | | Etotal =767.467 grad(E)=87.121 E(BOND)=230.945 E(ANGL)=328.843 | | E(IMPR)=97.175 E(VDW )=24.251 E(CDIH)=25.516 E(NOE )=60.736 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.939940 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1340.539 E(kin)=565.255 temperature=704.955 | | Etotal =775.283 grad(E)=87.124 E(BOND)=230.945 E(ANGL)=328.843 | | E(IMPR)=97.175 E(VDW )=32.068 E(CDIH)=25.516 E(NOE )=60.736 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1246.422 E(kin)=588.349 temperature=733.756 | | Etotal =658.073 grad(E)=79.124 E(BOND)=212.311 E(ANGL)=286.836 | | E(IMPR)=75.409 E(VDW )=27.222 E(CDIH)=24.861 E(NOE )=31.434 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04822 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1254.824 E(kin)=588.349 temperature=733.756 | | Etotal =666.476 grad(E)=79.127 E(BOND)=212.311 E(ANGL)=286.836 | | E(IMPR)=75.409 E(VDW )=35.624 E(CDIH)=24.861 E(NOE )=31.434 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1160.950 E(kin)=509.155 temperature=634.991 | | Etotal =651.794 grad(E)=79.828 E(BOND)=195.102 E(ANGL)=285.426 | | E(IMPR)=83.443 E(VDW )=22.440 E(CDIH)=30.892 E(NOE )=34.491 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976909 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1166.688 E(kin)=509.155 temperature=634.991 | | Etotal =657.532 grad(E)=79.836 E(BOND)=195.102 E(ANGL)=285.426 | | E(IMPR)=83.443 E(VDW )=28.178 E(CDIH)=30.892 E(NOE )=34.491 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1093.752 E(kin)=479.636 temperature=598.175 | | Etotal =614.116 grad(E)=76.674 E(BOND)=181.505 E(ANGL)=254.155 | | E(IMPR)=71.527 E(VDW )=21.584 E(CDIH)=17.384 E(NOE )=67.962 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996959 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1098.810 E(kin)=479.636 temperature=598.175 | | Etotal =619.175 grad(E)=76.682 E(BOND)=181.505 E(ANGL)=254.155 | | E(IMPR)=71.527 E(VDW )=26.642 E(CDIH)=17.384 E(NOE )=67.962 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1016.392 E(kin)=452.129 temperature=563.870 | | Etotal =564.263 grad(E)=71.836 E(BOND)=168.781 E(ANGL)=231.767 | | E(IMPR)=70.919 E(VDW )=21.643 E(CDIH)=18.878 E(NOE )=52.275 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02522 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1020.761 E(kin)=452.129 temperature=563.870 | | Etotal =568.632 grad(E)=71.845 E(BOND)=168.781 E(ANGL)=231.767 | | E(IMPR)=70.919 E(VDW )=26.013 E(CDIH)=18.878 E(NOE )=52.275 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=934.460 E(kin)=378.932 temperature=472.583 | | Etotal =555.527 grad(E)=73.899 E(BOND)=156.665 E(ANGL)=243.300 | | E(IMPR)=51.231 E(VDW )=32.770 E(CDIH)=14.921 E(NOE )=56.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.945167 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=942.037 E(kin)=378.932 temperature=472.583 | | Etotal =563.105 grad(E)=73.935 E(BOND)=156.665 E(ANGL)=243.300 | | E(IMPR)=51.231 E(VDW )=40.347 E(CDIH)=14.921 E(NOE )=56.641 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=837.413 E(kin)=360.390 temperature=449.458 | | Etotal =477.023 grad(E)=65.916 E(BOND)=122.099 E(ANGL)=206.742 | | E(IMPR)=50.506 E(VDW )=31.498 E(CDIH)=16.998 E(NOE )=49.180 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998796 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=843.729 E(kin)=360.390 temperature=449.458 | | Etotal =483.340 grad(E)=65.934 E(BOND)=122.099 E(ANGL)=206.742 | | E(IMPR)=50.506 E(VDW )=37.815 E(CDIH)=16.998 E(NOE )=49.180 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=783.453 E(kin)=296.438 temperature=369.701 | | Etotal =487.016 grad(E)=69.981 E(BOND)=144.605 E(ANGL)=197.415 | | E(IMPR)=50.001 E(VDW )=28.969 E(CDIH)=15.590 E(NOE )=50.436 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.924252 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=788.853 E(kin)=296.438 temperature=369.701 | | Etotal =492.415 grad(E)=69.993 E(BOND)=144.605 E(ANGL)=197.415 | | E(IMPR)=50.001 E(VDW )=34.368 E(CDIH)=15.590 E(NOE )=50.436 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=683.424 E(kin)=300.934 temperature=375.309 | | Etotal =382.490 grad(E)=60.425 E(BOND)=101.234 E(ANGL)=156.233 | | E(IMPR)=41.923 E(VDW )=20.088 E(CDIH)=11.655 E(NOE )=51.358 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07231 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=685.783 E(kin)=300.934 temperature=375.309 | | Etotal =384.849 grad(E)=60.454 E(BOND)=101.234 E(ANGL)=156.233 | | E(IMPR)=41.923 E(VDW )=22.446 E(CDIH)=11.655 E(NOE )=51.358 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=610.226 E(kin)=244.498 temperature=304.925 | | Etotal =365.727 grad(E)=57.922 E(BOND)=93.367 E(ANGL)=139.831 | | E(IMPR)=42.976 E(VDW )=21.122 E(CDIH)=15.980 E(NOE )=52.451 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01642 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=612.548 E(kin)=244.498 temperature=304.925 | | Etotal =368.050 grad(E)=57.939 E(BOND)=93.367 E(ANGL)=139.831 | | E(IMPR)=42.976 E(VDW )=23.444 E(CDIH)=15.980 E(NOE )=52.451 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=520.189 E(kin)=201.672 temperature=251.514 | | Etotal =318.517 grad(E)=54.447 E(BOND)=72.616 E(ANGL)=120.983 | | E(IMPR)=38.038 E(VDW )=15.023 E(CDIH)=12.190 E(NOE )=59.667 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00606 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=519.904 E(kin)=201.672 temperature=251.514 | | Etotal =318.232 grad(E)=54.484 E(BOND)=72.616 E(ANGL)=120.983 | | E(IMPR)=38.038 E(VDW )=14.738 E(CDIH)=12.190 E(NOE )=59.667 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=435.497 E(kin)=169.510 temperature=211.403 | | Etotal =265.987 grad(E)=46.268 E(BOND)=57.554 E(ANGL)=96.580 | | E(IMPR)=24.060 E(VDW )=10.270 E(CDIH)=14.512 E(NOE )=63.011 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05702 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=434.429 E(kin)=169.510 temperature=211.403 | | Etotal =264.919 grad(E)=46.235 E(BOND)=57.554 E(ANGL)=96.580 | | E(IMPR)=24.060 E(VDW )=9.203 E(CDIH)=14.512 E(NOE )=63.011 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=353.705 E(kin)=117.337 temperature=146.336 | | Etotal =236.368 grad(E)=43.230 E(BOND)=54.557 E(ANGL)=79.704 | | E(IMPR)=19.043 E(VDW )=8.940 E(CDIH)=9.286 E(NOE )=64.838 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975574 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=352.742 E(kin)=117.337 temperature=146.336 | | Etotal =235.405 grad(E)=43.231 E(BOND)=54.557 E(ANGL)=79.704 | | E(IMPR)=19.043 E(VDW )=7.977 E(CDIH)=9.286 E(NOE )=64.838 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.487 E(kin)=84.854 temperature=105.825 | | Etotal =177.633 grad(E)=32.051 E(BOND)=33.678 E(ANGL)=57.194 | | E(IMPR)=13.067 E(VDW )=2.364 E(CDIH)=13.136 E(NOE )=58.195 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05825 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =127.062 grad(E)=3.362 E(BOND)=4.730 E(ANGL)=22.638 | | E(IMPR)=3.712 E(VDW )=24.484 E(CDIH)=12.222 E(NOE )=59.276 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =122.818 grad(E)=1.284 E(BOND)=4.702 E(ANGL)=21.189 | | E(IMPR)=3.056 E(VDW )=22.615 E(CDIH)=11.335 E(NOE )=59.921 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =121.231 grad(E)=1.219 E(BOND)=4.790 E(ANGL)=20.568 | | E(IMPR)=2.970 E(VDW )=22.481 E(CDIH)=10.472 E(NOE )=59.950 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =120.046 grad(E)=0.859 E(BOND)=4.467 E(ANGL)=20.532 | | E(IMPR)=2.991 E(VDW )=21.638 E(CDIH)=10.655 E(NOE )=59.761 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =119.029 grad(E)=1.285 E(BOND)=4.257 E(ANGL)=20.597 | | E(IMPR)=3.117 E(VDW )=20.768 E(CDIH)=11.310 E(NOE )=58.981 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =117.685 grad(E)=1.071 E(BOND)=4.158 E(ANGL)=20.857 | | E(IMPR)=3.213 E(VDW )=19.307 E(CDIH)=11.699 E(NOE )=58.450 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =116.741 grad(E)=0.943 E(BOND)=4.009 E(ANGL)=21.072 | | E(IMPR)=3.276 E(VDW )=18.208 E(CDIH)=11.118 E(NOE )=59.060 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =116.013 grad(E)=0.798 E(BOND)=3.897 E(ANGL)=20.898 | | E(IMPR)=3.314 E(VDW )=17.769 E(CDIH)=10.950 E(NOE )=59.185 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =115.469 grad(E)=0.858 E(BOND)=3.911 E(ANGL)=20.725 | | E(IMPR)=3.358 E(VDW )=17.744 E(CDIH)=10.883 E(NOE )=58.848 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =114.880 grad(E)=0.783 E(BOND)=3.851 E(ANGL)=20.480 | | E(IMPR)=3.165 E(VDW )=17.387 E(CDIH)=10.603 E(NOE )=59.395 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =114.495 grad(E)=0.614 E(BOND)=3.547 E(ANGL)=20.260 | | E(IMPR)=3.112 E(VDW )=17.203 E(CDIH)=10.365 E(NOE )=60.007 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.076 grad(E)=0.599 E(BOND)=3.572 E(ANGL)=20.115 | | E(IMPR)=3.100 E(VDW )=16.925 E(CDIH)=10.283 E(NOE )=60.081 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =113.763 grad(E)=0.566 E(BOND)=3.552 E(ANGL)=19.949 | | E(IMPR)=3.088 E(VDW )=17.028 E(CDIH)=10.242 E(NOE )=59.903 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =113.526 grad(E)=0.509 E(BOND)=3.709 E(ANGL)=19.734 | | E(IMPR)=3.023 E(VDW )=17.122 E(CDIH)=10.452 E(NOE )=59.485 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =113.335 grad(E)=0.513 E(BOND)=3.842 E(ANGL)=19.719 | | E(IMPR)=3.071 E(VDW )=17.254 E(CDIH)=10.546 E(NOE )=58.902 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.122 grad(E)=0.424 E(BOND)=3.686 E(ANGL)=19.674 | | E(IMPR)=3.065 E(VDW )=16.917 E(CDIH)=10.815 E(NOE )=58.965 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =112.843 grad(E)=0.575 E(BOND)=3.571 E(ANGL)=19.711 | | E(IMPR)=3.075 E(VDW )=16.898 E(CDIH)=10.728 E(NOE )=58.860 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =112.566 grad(E)=0.465 E(BOND)=3.551 E(ANGL)=19.830 | | E(IMPR)=3.052 E(VDW )=16.752 E(CDIH)=10.868 E(NOE )=58.512 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.391 grad(E)=0.448 E(BOND)=3.642 E(ANGL)=19.796 | | E(IMPR)=3.128 E(VDW )=16.773 E(CDIH)=11.091 E(NOE )=57.961 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.247 grad(E)=0.354 E(BOND)=3.833 E(ANGL)=19.915 | | E(IMPR)=3.161 E(VDW )=16.884 E(CDIH)=11.227 E(NOE )=57.227 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.067 grad(E)=0.542 E(BOND)=3.733 E(ANGL)=19.979 | | E(IMPR)=3.174 E(VDW )=16.864 E(CDIH)=11.206 E(NOE )=57.112 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.846 grad(E)=0.353 E(BOND)=3.756 E(ANGL)=20.073 | | E(IMPR)=3.117 E(VDW )=16.664 E(CDIH)=11.462 E(NOE )=56.774 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.699 grad(E)=0.520 E(BOND)=3.832 E(ANGL)=20.168 | | E(IMPR)=3.171 E(VDW )=16.544 E(CDIH)=11.680 E(NOE )=56.304 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.509 grad(E)=0.328 E(BOND)=3.930 E(ANGL)=20.198 | | E(IMPR)=3.108 E(VDW )=16.653 E(CDIH)=11.686 E(NOE )=55.934 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =111.319 grad(E)=0.406 E(BOND)=3.793 E(ANGL)=20.009 | | E(IMPR)=3.086 E(VDW )=16.448 E(CDIH)=11.804 E(NOE )=56.180 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.179 grad(E)=0.374 E(BOND)=3.715 E(ANGL)=19.886 | | E(IMPR)=3.060 E(VDW )=16.279 E(CDIH)=11.826 E(NOE )=56.413 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =111.057 grad(E)=0.302 E(BOND)=3.712 E(ANGL)=19.750 | | E(IMPR)=2.994 E(VDW )=16.164 E(CDIH)=11.790 E(NOE )=56.647 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.987 grad(E)=0.236 E(BOND)=3.709 E(ANGL)=19.769 | | E(IMPR)=2.989 E(VDW )=16.119 E(CDIH)=11.727 E(NOE )=56.673 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0001 ----------------------- | Etotal =110.932 grad(E)=0.266 E(BOND)=3.747 E(ANGL)=19.830 | | E(IMPR)=2.989 E(VDW )=16.182 E(CDIH)=11.704 E(NOE )=56.480 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.867 grad(E)=0.246 E(BOND)=3.753 E(ANGL)=19.858 | | E(IMPR)=3.069 E(VDW )=16.296 E(CDIH)=11.570 E(NOE )=56.320 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =110.796 grad(E)=0.321 E(BOND)=3.653 E(ANGL)=19.861 | | E(IMPR)=3.062 E(VDW )=16.033 E(CDIH)=11.548 E(NOE )=56.639 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.703 grad(E)=0.213 E(BOND)=3.631 E(ANGL)=19.883 | | E(IMPR)=3.090 E(VDW )=15.835 E(CDIH)=11.539 E(NOE )=56.724 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =110.607 grad(E)=0.337 E(BOND)=3.777 E(ANGL)=19.900 | | E(IMPR)=3.109 E(VDW )=15.760 E(CDIH)=11.683 E(NOE )=56.378 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.510 grad(E)=0.331 E(BOND)=3.830 E(ANGL)=19.879 | | E(IMPR)=3.080 E(VDW )=15.607 E(CDIH)=11.662 E(NOE )=56.453 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.440 grad(E)=0.316 E(BOND)=3.758 E(ANGL)=19.724 | | E(IMPR)=3.074 E(VDW )=15.626 E(CDIH)=11.539 E(NOE )=56.718 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.347 grad(E)=0.371 E(BOND)=3.703 E(ANGL)=19.695 | | E(IMPR)=3.097 E(VDW )=15.515 E(CDIH)=11.584 E(NOE )=56.753 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =110.275 grad(E)=0.295 E(BOND)=3.658 E(ANGL)=19.730 | | E(IMPR)=3.075 E(VDW )=15.477 E(CDIH)=11.589 E(NOE )=56.746 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =110.209 grad(E)=0.281 E(BOND)=3.723 E(ANGL)=19.885 | | E(IMPR)=3.004 E(VDW )=15.505 E(CDIH)=11.504 E(NOE )=56.588 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =110.121 grad(E)=0.302 E(BOND)=3.780 E(ANGL)=19.813 | | E(IMPR)=3.001 E(VDW )=15.472 E(CDIH)=11.511 E(NOE )=56.543 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.073 grad(E)=0.161 E(BOND)=3.772 E(ANGL)=19.767 | | E(IMPR)=2.985 E(VDW )=15.369 E(CDIH)=11.567 E(NOE )=56.612 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.086 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.086 E(NOE)= 41.799 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.834294E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.676 Energy= 0.012 C= 1.000 Equil= -70.065 Delta= -6.389 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.963 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.799 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.813 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.81258 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.372385E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.512 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.511531 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.370 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.370216 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_9.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_9.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 10.00000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 894171781. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.17519 0.16966 -0.13383 ang. mom. [amu A/ps] : 12451.80673 37042.66696 -41336.89506 kin. ener. [Kcal/mol] : 2.48760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1639.346 E(kin)=859.818 temperature=1072.317 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2028.293 E(kin)=822.450 temperature=1025.715 | | Etotal =1205.843 grad(E)=62.315 E(BOND)=241.857 E(ANGL)=406.740 | | E(IMPR)=93.934 E(VDW )=10.464 E(CDIH)=157.672 E(NOE )=295.177 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1847.499 E(kin)=807.428 temperature=1006.980 | | Etotal =1040.071 grad(E)=57.681 E(BOND)=210.293 E(ANGL)=382.085 | | E(IMPR)=71.815 E(VDW )=13.705 E(CDIH)=106.895 E(NOE )=255.276 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1808.328 E(kin)=796.182 temperature=992.954 | | Etotal =1012.146 grad(E)=58.233 E(BOND)=227.336 E(ANGL)=379.046 | | E(IMPR)=96.239 E(VDW )=16.364 E(CDIH)=96.129 E(NOE )=197.032 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1787.681 E(kin)=811.911 temperature=1012.571 | | Etotal =975.769 grad(E)=58.662 E(BOND)=228.486 E(ANGL)=341.946 | | E(IMPR)=102.092 E(VDW )=19.097 E(CDIH)=91.832 E(NOE )=192.317 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1763.079 E(kin)=823.397 temperature=1026.896 | | Etotal =939.681 grad(E)=54.953 E(BOND)=200.169 E(ANGL)=365.528 | | E(IMPR)=79.164 E(VDW )=15.816 E(CDIH)=105.295 E(NOE )=173.709 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1768.303 E(kin)=766.788 temperature=956.296 | | Etotal =1001.515 grad(E)=56.502 E(BOND)=230.899 E(ANGL)=363.054 | | E(IMPR)=110.766 E(VDW )=16.716 E(CDIH)=105.760 E(NOE )=174.320 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1724.663 E(kin)=807.610 temperature=1007.207 | | Etotal =917.053 grad(E)=57.915 E(BOND)=233.785 E(ANGL)=352.455 | | E(IMPR)=64.225 E(VDW )=16.559 E(CDIH)=99.909 E(NOE )=150.121 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1728.538 E(kin)=757.280 temperature=944.438 | | Etotal =971.258 grad(E)=60.770 E(BOND)=251.919 E(ANGL)=355.000 | | E(IMPR)=87.406 E(VDW )=18.317 E(CDIH)=82.353 E(NOE )=176.263 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1722.463 E(kin)=747.739 temperature=932.539 | | Etotal =974.724 grad(E)=58.825 E(BOND)=228.617 E(ANGL)=381.121 | | E(IMPR)=91.973 E(VDW )=20.170 E(CDIH)=84.213 E(NOE )=168.630 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1712.754 E(kin)=824.628 temperature=1028.430 | | Etotal =888.126 grad(E)=56.059 E(BOND)=192.768 E(ANGL)=362.872 | | E(IMPR)=77.465 E(VDW )=21.534 E(CDIH)=81.804 E(NOE )=151.683 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1683.258 E(kin)=781.875 temperature=975.111 | | Etotal =901.383 grad(E)=56.319 E(BOND)=188.494 E(ANGL)=377.570 | | E(IMPR)=97.387 E(VDW )=16.762 E(CDIH)=86.791 E(NOE )=134.380 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1682.850 E(kin)=792.425 temperature=988.268 | | Etotal =890.425 grad(E)=55.700 E(BOND)=214.422 E(ANGL)=342.896 | | E(IMPR)=94.352 E(VDW )=16.497 E(CDIH)=80.319 E(NOE )=141.938 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1690.763 E(kin)=812.487 temperature=1013.289 | | Etotal =878.276 grad(E)=56.637 E(BOND)=198.695 E(ANGL)=377.898 | | E(IMPR)=86.678 E(VDW )=17.754 E(CDIH)=70.923 E(NOE )=126.329 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1673.387 E(kin)=824.672 temperature=1028.486 | | Etotal =848.715 grad(E)=56.470 E(BOND)=208.400 E(ANGL)=354.747 | | E(IMPR)=70.922 E(VDW )=16.053 E(CDIH)=70.112 E(NOE )=128.481 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1622.581 E(kin)=809.044 temperature=1008.995 | | Etotal =813.537 grad(E)=56.560 E(BOND)=210.022 E(ANGL)=322.983 | | E(IMPR)=77.128 E(VDW )=15.321 E(CDIH)=71.986 E(NOE )=116.097 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1675.807 E(kin)=753.437 temperature=939.645 | | Etotal =922.370 grad(E)=59.730 E(BOND)=245.019 E(ANGL)=380.258 | | E(IMPR)=64.061 E(VDW )=14.401 E(CDIH)=82.122 E(NOE )=136.507 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1685.164 E(kin)=820.713 temperature=1023.547 | | Etotal =864.452 grad(E)=57.075 E(BOND)=203.073 E(ANGL)=351.178 | | E(IMPR)=69.444 E(VDW )=15.907 E(CDIH)=94.606 E(NOE )=130.243 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1724.989 E(kin)=793.361 temperature=989.436 | | Etotal =931.628 grad(E)=58.072 E(BOND)=196.304 E(ANGL)=398.554 | | E(IMPR)=87.788 E(VDW )=15.853 E(CDIH)=87.569 E(NOE )=145.559 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1700.609 E(kin)=753.855 temperature=940.167 | | Etotal =946.754 grad(E)=60.683 E(BOND)=267.796 E(ANGL)=359.037 | | E(IMPR)=86.914 E(VDW )=15.759 E(CDIH)=102.547 E(NOE )=114.702 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1662.855 E(kin)=789.623 temperature=984.774 | | Etotal =873.232 grad(E)=58.397 E(BOND)=204.222 E(ANGL)=362.027 | | E(IMPR)=74.960 E(VDW )=17.572 E(CDIH)=110.689 E(NOE )=103.762 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1648.129 E(kin)=816.821 temperature=1018.694 | | Etotal =831.308 grad(E)=56.836 E(BOND)=209.779 E(ANGL)=309.882 | | E(IMPR)=101.697 E(VDW )=15.930 E(CDIH)=102.360 E(NOE )=91.659 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1650.227 E(kin)=832.715 temperature=1038.516 | | Etotal =817.512 grad(E)=57.414 E(BOND)=215.913 E(ANGL)=328.505 | | E(IMPR)=88.393 E(VDW )=15.983 E(CDIH)=96.604 E(NOE )=72.116 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1608.888 E(kin)=780.999 temperature=974.019 | | Etotal =827.889 grad(E)=55.912 E(BOND)=225.099 E(ANGL)=367.723 | | E(IMPR)=88.101 E(VDW )=16.957 E(CDIH)=95.508 E(NOE )=34.501 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1623.092 E(kin)=817.908 temperature=1020.050 | | Etotal =805.183 grad(E)=56.460 E(BOND)=202.701 E(ANGL)=355.387 | | E(IMPR)=85.893 E(VDW )=18.614 E(CDIH)=112.481 E(NOE )=30.107 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1603.253 E(kin)=808.947 temperature=1008.874 | | Etotal =794.306 grad(E)=54.122 E(BOND)=208.698 E(ANGL)=355.901 | | E(IMPR)=59.761 E(VDW )=21.299 E(CDIH)=100.028 E(NOE )=48.619 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1574.542 E(kin)=797.321 temperature=994.375 | | Etotal =777.220 grad(E)=54.277 E(BOND)=198.853 E(ANGL)=366.745 | | E(IMPR)=98.740 E(VDW )=22.282 E(CDIH)=60.171 E(NOE )=30.429 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1556.171 E(kin)=819.787 temperature=1022.394 | | Etotal =736.384 grad(E)=56.764 E(BOND)=193.722 E(ANGL)=352.354 | | E(IMPR)=78.431 E(VDW )=22.910 E(CDIH)=49.706 E(NOE )=39.260 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1573.020 E(kin)=813.418 temperature=1014.450 | | Etotal =759.601 grad(E)=55.286 E(BOND)=210.258 E(ANGL)=341.019 | | E(IMPR)=82.245 E(VDW )=23.776 E(CDIH)=64.954 E(NOE )=37.350 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1533.724 E(kin)=815.197 temperature=1016.668 | | Etotal =718.527 grad(E)=53.286 E(BOND)=184.608 E(ANGL)=366.418 | | E(IMPR)=66.184 E(VDW )=22.566 E(CDIH)=51.984 E(NOE )=26.768 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1551.551 E(kin)=803.992 temperature=1002.695 | | Etotal =747.558 grad(E)=53.844 E(BOND)=196.960 E(ANGL)=346.287 | | E(IMPR)=106.894 E(VDW )=25.954 E(CDIH)=50.895 E(NOE )=20.568 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1565.662 E(kin)=781.232 temperature=974.309 | | Etotal =784.430 grad(E)=56.455 E(BOND)=190.955 E(ANGL)=384.689 | | E(IMPR)=105.216 E(VDW )=27.475 E(CDIH)=43.366 E(NOE )=32.730 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1589.206 E(kin)=830.561 temperature=1035.830 | | Etotal =758.645 grad(E)=54.981 E(BOND)=186.842 E(ANGL)=374.551 | | E(IMPR)=76.560 E(VDW )=32.539 E(CDIH)=41.716 E(NOE )=46.436 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1578.009 E(kin)=772.814 temperature=963.811 | | Etotal =805.194 grad(E)=56.782 E(BOND)=215.486 E(ANGL)=379.229 | | E(IMPR)=84.029 E(VDW )=39.417 E(CDIH)=47.949 E(NOE )=39.084 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1575.044 E(kin)=799.234 temperature=996.761 | | Etotal =775.810 grad(E)=56.103 E(BOND)=212.421 E(ANGL)=352.425 | | E(IMPR)=78.135 E(VDW )=46.492 E(CDIH)=50.384 E(NOE )=35.953 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1584.172 E(kin)=789.112 temperature=984.137 | | Etotal =795.059 grad(E)=58.048 E(BOND)=229.705 E(ANGL)=351.650 | | E(IMPR)=79.968 E(VDW )=54.620 E(CDIH)=47.442 E(NOE )=31.674 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1634.089 E(kin)=754.432 temperature=940.885 | | Etotal =879.657 grad(E)=60.063 E(BOND)=232.359 E(ANGL)=436.994 | | E(IMPR)=83.274 E(VDW )=55.861 E(CDIH)=54.995 E(NOE )=16.174 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1589.845 E(kin)=767.604 temperature=957.314 | | Etotal =822.241 grad(E)=58.299 E(BOND)=224.672 E(ANGL)=363.560 | | E(IMPR)=91.838 E(VDW )=58.622 E(CDIH)=66.657 E(NOE )=16.892 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1604.546 E(kin)=781.848 temperature=975.078 | | Etotal =822.698 grad(E)=57.348 E(BOND)=226.013 E(ANGL)=353.972 | | E(IMPR)=87.727 E(VDW )=61.629 E(CDIH)=75.205 E(NOE )=18.151 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1595.793 E(kin)=789.744 temperature=984.925 | | Etotal =806.048 grad(E)=56.690 E(BOND)=231.538 E(ANGL)=332.816 | | E(IMPR)=103.191 E(VDW )=66.883 E(CDIH)=49.229 E(NOE )=22.392 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1622.764 E(kin)=781.379 temperature=974.493 | | Etotal =841.385 grad(E)=59.680 E(BOND)=259.270 E(ANGL)=344.772 | | E(IMPR)=85.397 E(VDW )=65.639 E(CDIH)=53.859 E(NOE )=32.449 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1662.363 E(kin)=799.990 temperature=997.703 | | Etotal =862.373 grad(E)=59.453 E(BOND)=240.745 E(ANGL)=375.514 | | E(IMPR)=89.641 E(VDW )=67.827 E(CDIH)=59.307 E(NOE )=29.339 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1633.916 E(kin)=808.854 temperature=1008.758 | | Etotal =825.061 grad(E)=57.307 E(BOND)=224.760 E(ANGL)=377.092 | | E(IMPR)=91.701 E(VDW )=71.143 E(CDIH)=48.475 E(NOE )=11.891 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1631.455 E(kin)=751.746 temperature=937.536 | | Etotal =879.709 grad(E)=59.526 E(BOND)=243.662 E(ANGL)=383.925 | | E(IMPR)=108.378 E(VDW )=67.816 E(CDIH)=61.147 E(NOE )=14.781 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1673.621 E(kin)=820.553 temperature=1023.348 | | Etotal =853.068 grad(E)=57.452 E(BOND)=225.767 E(ANGL)=394.896 | | E(IMPR)=86.144 E(VDW )=64.138 E(CDIH)=67.887 E(NOE )=14.235 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1681.231 E(kin)=751.616 temperature=937.374 | | Etotal =929.616 grad(E)=62.297 E(BOND)=256.296 E(ANGL)=439.014 | | E(IMPR)=84.522 E(VDW )=60.622 E(CDIH)=68.960 E(NOE )=20.201 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1644.880 E(kin)=783.598 temperature=977.260 | | Etotal =861.282 grad(E)=60.767 E(BOND)=269.502 E(ANGL)=379.873 | | E(IMPR)=79.943 E(VDW )=56.975 E(CDIH)=56.232 E(NOE )=18.757 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1627.023 E(kin)=816.616 temperature=1018.438 | | Etotal =810.407 grad(E)=59.616 E(BOND)=228.151 E(ANGL)=379.886 | | E(IMPR)=67.259 E(VDW )=53.030 E(CDIH)=59.672 E(NOE )=22.409 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1618.587 E(kin)=788.916 temperature=983.892 | | Etotal =829.671 grad(E)=56.624 E(BOND)=202.105 E(ANGL)=428.835 | | E(IMPR)=81.995 E(VDW )=45.966 E(CDIH)=55.718 E(NOE )=15.052 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1632.354 E(kin)=857.372 temperature=1069.267 | | Etotal =774.982 grad(E)=57.047 E(BOND)=202.907 E(ANGL)=369.322 | | E(IMPR)=92.653 E(VDW )=42.041 E(CDIH)=51.801 E(NOE )=16.258 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1611.902 E(kin)=788.972 temperature=983.962 | | Etotal =822.930 grad(E)=60.238 E(BOND)=235.088 E(ANGL)=373.418 | | E(IMPR)=116.156 E(VDW )=36.408 E(CDIH)=49.603 E(NOE )=12.256 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1627.972 E(kin)=849.123 temperature=1058.979 | | Etotal =778.849 grad(E)=58.548 E(BOND)=208.660 E(ANGL)=351.936 | | E(IMPR)=117.325 E(VDW )=36.052 E(CDIH)=47.414 E(NOE )=17.462 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1597.100 E(kin)=771.069 temperature=961.634 | | Etotal =826.031 grad(E)=58.711 E(BOND)=227.757 E(ANGL)=414.116 | | E(IMPR)=84.024 E(VDW )=37.119 E(CDIH)=43.476 E(NOE )=19.540 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1586.866 E(kin)=823.982 temperature=1027.625 | | Etotal =762.884 grad(E)=57.823 E(BOND)=223.024 E(ANGL)=365.310 | | E(IMPR)=82.966 E(VDW )=34.355 E(CDIH)=41.171 E(NOE )=16.058 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1585.494 E(kin)=805.704 temperature=1004.829 | | Etotal =779.791 grad(E)=58.244 E(BOND)=226.863 E(ANGL)=363.254 | | E(IMPR)=102.269 E(VDW )=32.464 E(CDIH)=41.767 E(NOE )=13.175 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1562.333 E(kin)=819.722 temperature=1022.312 | | Etotal =742.611 grad(E)=58.361 E(BOND)=219.206 E(ANGL)=322.520 | | E(IMPR)=118.931 E(VDW )=29.188 E(CDIH)=40.240 E(NOE )=12.526 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1568.986 E(kin)=827.495 temperature=1032.006 | | Etotal =741.491 grad(E)=58.791 E(BOND)=200.298 E(ANGL)=380.855 | | E(IMPR)=77.215 E(VDW )=29.473 E(CDIH)=37.154 E(NOE )=16.495 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1579.076 E(kin)=834.531 temperature=1040.781 | | Etotal =744.545 grad(E)=59.150 E(BOND)=225.680 E(ANGL)=335.869 | | E(IMPR)=85.041 E(VDW )=28.399 E(CDIH)=45.452 E(NOE )=24.104 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1554.460 E(kin)=790.168 temperature=985.454 | | Etotal =764.292 grad(E)=59.625 E(BOND)=235.219 E(ANGL)=354.756 | | E(IMPR)=76.381 E(VDW )=30.814 E(CDIH)=47.673 E(NOE )=19.450 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1579.976 E(kin)=794.655 temperature=991.050 | | Etotal =785.321 grad(E)=60.185 E(BOND)=255.197 E(ANGL)=356.947 | | E(IMPR)=86.186 E(VDW )=27.988 E(CDIH)=39.066 E(NOE )=19.936 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1594.479 E(kin)=780.573 temperature=973.487 | | Etotal =813.906 grad(E)=59.961 E(BOND)=239.485 E(ANGL)=367.953 | | E(IMPR)=101.536 E(VDW )=27.375 E(CDIH)=47.363 E(NOE )=30.194 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1588.523 E(kin)=810.950 temperature=1011.372 | | Etotal =777.573 grad(E)=60.056 E(BOND)=211.477 E(ANGL)=382.841 | | E(IMPR)=83.721 E(VDW )=23.483 E(CDIH)=45.841 E(NOE )=30.210 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1562.025 E(kin)=794.534 temperature=990.899 | | Etotal =767.491 grad(E)=60.253 E(BOND)=226.984 E(ANGL)=359.102 | | E(IMPR)=97.741 E(VDW )=23.681 E(CDIH)=36.368 E(NOE )=23.615 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1593.623 E(kin)=780.132 temperature=972.937 | | Etotal =813.491 grad(E)=61.640 E(BOND)=233.375 E(ANGL)=399.513 | | E(IMPR)=99.300 E(VDW )=22.392 E(CDIH)=43.572 E(NOE )=15.340 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1584.848 E(kin)=757.850 temperature=945.148 | | Etotal =826.998 grad(E)=62.772 E(BOND)=274.796 E(ANGL)=382.775 | | E(IMPR)=76.203 E(VDW )=21.786 E(CDIH)=51.049 E(NOE )=20.388 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1583.421 E(kin)=759.879 temperature=947.679 | | Etotal =823.542 grad(E)=61.943 E(BOND)=236.490 E(ANGL)=399.628 | | E(IMPR)=103.871 E(VDW )=20.595 E(CDIH)=43.569 E(NOE )=19.388 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1606.186 E(kin)=830.556 temperature=1035.823 | | Etotal =775.630 grad(E)=58.404 E(BOND)=200.088 E(ANGL)=395.076 | | E(IMPR)=86.509 E(VDW )=17.708 E(CDIH)=45.664 E(NOE )=30.585 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1590.068 E(kin)=815.566 temperature=1017.129 | | Etotal =774.502 grad(E)=59.853 E(BOND)=235.161 E(ANGL)=354.430 | | E(IMPR)=93.669 E(VDW )=16.333 E(CDIH)=44.732 E(NOE )=30.177 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1597.762 E(kin)=819.486 temperature=1022.017 | | Etotal =778.276 grad(E)=61.255 E(BOND)=234.539 E(ANGL)=374.494 | | E(IMPR)=79.610 E(VDW )=15.191 E(CDIH)=38.605 E(NOE )=35.838 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1581.541 E(kin)=808.798 temperature=1008.688 | | Etotal =772.743 grad(E)=62.813 E(BOND)=269.309 E(ANGL)=330.731 | | E(IMPR)=84.293 E(VDW )=14.793 E(CDIH)=37.396 E(NOE )=36.222 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1579.824 E(kin)=839.219 temperature=1046.627 | | Etotal =740.605 grad(E)=60.317 E(BOND)=202.040 E(ANGL)=372.239 | | E(IMPR)=86.179 E(VDW )=16.856 E(CDIH)=43.613 E(NOE )=19.677 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1605.534 E(kin)=783.896 temperature=977.631 | | Etotal =821.638 grad(E)=62.577 E(BOND)=270.140 E(ANGL)=366.879 | | E(IMPR)=89.914 E(VDW )=19.051 E(CDIH)=61.432 E(NOE )=14.222 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1593.418 E(kin)=796.344 temperature=993.157 | | Etotal =797.074 grad(E)=60.792 E(BOND)=234.254 E(ANGL)=387.818 | | E(IMPR)=93.703 E(VDW )=20.130 E(CDIH)=46.786 E(NOE )=14.382 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1565.795 E(kin)=802.915 temperature=1001.352 | | Etotal =762.879 grad(E)=60.810 E(BOND)=226.327 E(ANGL)=342.464 | | E(IMPR)=88.741 E(VDW )=21.339 E(CDIH)=56.196 E(NOE )=27.813 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1560.783 E(kin)=759.136 temperature=946.753 | | Etotal =801.646 grad(E)=62.417 E(BOND)=258.589 E(ANGL)=374.838 | | E(IMPR)=93.091 E(VDW )=19.656 E(CDIH)=42.085 E(NOE )=13.388 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1557.522 E(kin)=800.859 temperature=998.788 | | Etotal =756.663 grad(E)=58.630 E(BOND)=219.192 E(ANGL)=360.633 | | E(IMPR)=102.921 E(VDW )=18.961 E(CDIH)=34.613 E(NOE )=20.342 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1533.932 E(kin)=808.883 temperature=1008.794 | | Etotal =725.050 grad(E)=59.532 E(BOND)=234.801 E(ANGL)=363.488 | | E(IMPR)=63.619 E(VDW )=18.670 E(CDIH)=29.213 E(NOE )=15.259 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1602.948 E(kin)=802.499 temperature=1000.832 | | Etotal =800.449 grad(E)=62.330 E(BOND)=251.684 E(ANGL)=409.059 | | E(IMPR)=64.040 E(VDW )=21.160 E(CDIH)=38.275 E(NOE )=16.233 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1609.775 E(kin)=775.716 temperature=967.430 | | Etotal =834.059 grad(E)=62.431 E(BOND)=244.929 E(ANGL)=425.770 | | E(IMPR)=76.510 E(VDW )=21.081 E(CDIH)=39.845 E(NOE )=25.924 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1594.767 E(kin)=847.552 temperature=1057.020 | | Etotal =747.215 grad(E)=58.940 E(BOND)=232.964 E(ANGL)=348.331 | | E(IMPR)=82.553 E(VDW )=19.729 E(CDIH)=41.041 E(NOE )=22.597 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1581.715 E(kin)=793.985 temperature=990.214 | | Etotal =787.730 grad(E)=62.314 E(BOND)=233.549 E(ANGL)=393.834 | | E(IMPR)=72.690 E(VDW )=22.189 E(CDIH)=49.006 E(NOE )=16.461 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1586.001 E(kin)=814.717 temperature=1016.071 | | Etotal =771.283 grad(E)=59.364 E(BOND)=209.219 E(ANGL)=398.004 | | E(IMPR)=76.927 E(VDW )=22.911 E(CDIH)=42.487 E(NOE )=21.736 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1607.649 E(kin)=782.500 temperature=975.890 | | Etotal =825.149 grad(E)=64.923 E(BOND)=243.034 E(ANGL)=400.441 | | E(IMPR)=84.043 E(VDW )=25.442 E(CDIH)=49.389 E(NOE )=22.800 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1618.485 E(kin)=833.031 temperature=1038.910 | | Etotal =785.454 grad(E)=60.574 E(BOND)=240.681 E(ANGL)=357.161 | | E(IMPR)=68.344 E(VDW )=27.731 E(CDIH)=59.756 E(NOE )=31.782 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1573.920 E(kin)=799.367 temperature=996.927 | | Etotal =774.553 grad(E)=61.770 E(BOND)=247.664 E(ANGL)=376.975 | | E(IMPR)=75.765 E(VDW )=23.920 E(CDIH)=37.254 E(NOE )=12.974 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1565.932 E(kin)=798.193 temperature=995.463 | | Etotal =767.738 grad(E)=60.459 E(BOND)=211.397 E(ANGL)=380.453 | | E(IMPR)=102.038 E(VDW )=19.161 E(CDIH)=37.427 E(NOE )=17.262 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1600.875 E(kin)=809.813 temperature=1009.954 | | Etotal =791.062 grad(E)=59.577 E(BOND)=225.040 E(ANGL)=384.535 | | E(IMPR)=99.372 E(VDW )=17.704 E(CDIH)=44.108 E(NOE )=20.303 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1540.454 E(kin)=826.177 temperature=1030.362 | | Etotal =714.277 grad(E)=60.622 E(BOND)=238.681 E(ANGL)=321.329 | | E(IMPR)=88.804 E(VDW )=16.576 E(CDIH)=30.630 E(NOE )=18.257 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1550.979 E(kin)=778.198 temperature=970.526 | | Etotal =772.781 grad(E)=62.993 E(BOND)=245.709 E(ANGL)=391.590 | | E(IMPR)=76.294 E(VDW )=14.803 E(CDIH)=29.403 E(NOE )=14.981 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1583.542 E(kin)=842.199 temperature=1050.344 | | Etotal =741.343 grad(E)=60.921 E(BOND)=214.667 E(ANGL)=386.265 | | E(IMPR)=69.617 E(VDW )=14.374 E(CDIH)=33.830 E(NOE )=22.590 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1572.547 E(kin)=766.122 temperature=955.465 | | Etotal =806.425 grad(E)=64.946 E(BOND)=254.760 E(ANGL)=390.635 | | E(IMPR)=76.529 E(VDW )=19.500 E(CDIH)=37.307 E(NOE )=27.694 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1662.012 E(kin)=842.067 temperature=1050.179 | | Etotal =819.946 grad(E)=61.222 E(BOND)=200.795 E(ANGL)=437.770 | | E(IMPR)=92.975 E(VDW )=22.401 E(CDIH)=36.996 E(NOE )=29.008 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1637.093 E(kin)=802.747 temperature=1001.142 | | Etotal =834.346 grad(E)=65.473 E(BOND)=258.720 E(ANGL)=390.775 | | E(IMPR)=86.684 E(VDW )=21.486 E(CDIH)=49.264 E(NOE )=27.417 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1644.214 E(kin)=822.681 temperature=1026.002 | | Etotal =821.533 grad(E)=61.346 E(BOND)=258.905 E(ANGL)=368.767 | | E(IMPR)=84.394 E(VDW )=20.065 E(CDIH)=64.260 E(NOE )=25.142 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1613.532 E(kin)=806.448 temperature=1005.757 | | Etotal =807.084 grad(E)=64.642 E(BOND)=281.939 E(ANGL)=355.868 | | E(IMPR)=80.342 E(VDW )=19.016 E(CDIH)=39.869 E(NOE )=30.051 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1546.411 E(kin)=804.862 temperature=1003.779 | | Etotal =741.550 grad(E)=63.604 E(BOND)=244.837 E(ANGL)=365.935 | | E(IMPR)=70.379 E(VDW )=19.181 E(CDIH)=28.477 E(NOE )=12.740 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1554.441 E(kin)=832.940 temperature=1038.797 | | Etotal =721.501 grad(E)=59.823 E(BOND)=221.087 E(ANGL)=365.855 | | E(IMPR)=61.016 E(VDW )=18.376 E(CDIH)=33.087 E(NOE )=22.080 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1615.872 E(kin)=806.574 temperature=1005.915 | | Etotal =809.298 grad(E)=65.930 E(BOND)=256.340 E(ANGL)=402.199 | | E(IMPR)=64.310 E(VDW )=17.291 E(CDIH)=36.008 E(NOE )=33.151 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1581.408 E(kin)=810.858 temperature=1011.258 | | Etotal =770.550 grad(E)=62.373 E(BOND)=249.302 E(ANGL)=343.400 | | E(IMPR)=76.638 E(VDW )=19.304 E(CDIH)=40.645 E(NOE )=41.260 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1635.577 E(kin)=765.622 temperature=954.841 | | Etotal =869.956 grad(E)=66.908 E(BOND)=280.841 E(ANGL)=401.189 | | E(IMPR)=73.110 E(VDW )=20.481 E(CDIH)=61.530 E(NOE )=32.804 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1600.076 E(kin)=821.412 temperature=1024.420 | | Etotal =778.663 grad(E)=61.292 E(BOND)=246.605 E(ANGL)=372.391 | | E(IMPR)=72.087 E(VDW )=20.928 E(CDIH)=48.911 E(NOE )=17.742 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1592.684 E(kin)=825.687 temperature=1029.751 | | Etotal =766.997 grad(E)=63.407 E(BOND)=253.355 E(ANGL)=375.139 | | E(IMPR)=64.434 E(VDW )=20.556 E(CDIH)=46.794 E(NOE )=6.719 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1579.150 E(kin)=798.075 temperature=995.316 | | Etotal =781.075 grad(E)=64.881 E(BOND)=227.545 E(ANGL)=398.260 | | E(IMPR)=76.498 E(VDW )=20.849 E(CDIH)=32.625 E(NOE )=25.298 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1563.109 E(kin)=815.619 temperature=1017.194 | | Etotal =747.491 grad(E)=64.764 E(BOND)=259.003 E(ANGL)=349.262 | | E(IMPR)=69.600 E(VDW )=20.004 E(CDIH)=39.294 E(NOE )=10.327 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1621.800 E(kin)=798.026 temperature=995.254 | | Etotal =823.775 grad(E)=66.367 E(BOND)=275.506 E(ANGL)=363.129 | | E(IMPR)=106.643 E(VDW )=20.776 E(CDIH)=35.562 E(NOE )=22.159 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1639.665 E(kin)=764.085 temperature=952.924 | | Etotal =875.581 grad(E)=65.187 E(BOND)=287.931 E(ANGL)=391.456 | | E(IMPR)=97.097 E(VDW )=24.082 E(CDIH)=35.321 E(NOE )=39.693 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1630.965 E(kin)=838.053 temperature=1045.173 | | Etotal =792.912 grad(E)=62.181 E(BOND)=237.125 E(ANGL)=367.693 | | E(IMPR)=94.469 E(VDW )=24.234 E(CDIH)=40.604 E(NOE )=28.787 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1594.747 E(kin)=780.904 temperature=973.900 | | Etotal =813.843 grad(E)=65.588 E(BOND)=285.344 E(ANGL)=356.960 | | E(IMPR)=92.805 E(VDW )=24.585 E(CDIH)=42.679 E(NOE )=11.471 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1611.476 E(kin)=785.697 temperature=979.878 | | Etotal =825.779 grad(E)=64.976 E(BOND)=226.526 E(ANGL)=441.467 | | E(IMPR)=70.518 E(VDW )=24.828 E(CDIH)=51.272 E(NOE )=11.168 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1593.608 E(kin)=820.503 temperature=1023.286 | | Etotal =773.105 grad(E)=65.004 E(BOND)=255.795 E(ANGL)=347.208 | | E(IMPR)=79.770 E(VDW )=28.540 E(CDIH)=43.813 E(NOE )=17.978 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1597.190 E(kin)=798.560 temperature=995.920 | | Etotal =798.630 grad(E)=64.743 E(BOND)=253.025 E(ANGL)=376.639 | | E(IMPR)=73.126 E(VDW )=29.630 E(CDIH)=45.962 E(NOE )=20.247 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1593.257 E(kin)=807.709 temperature=1007.330 | | Etotal =785.549 grad(E)=65.193 E(BOND)=251.531 E(ANGL)=381.456 | | E(IMPR)=66.631 E(VDW )=25.307 E(CDIH)=47.511 E(NOE )=13.112 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1574.742 E(kin)=775.953 temperature=967.725 | | Etotal =798.790 grad(E)=65.247 E(BOND)=228.684 E(ANGL)=383.190 | | E(IMPR)=105.059 E(VDW )=24.397 E(CDIH)=40.387 E(NOE )=17.072 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1584.989 E(kin)=785.456 temperature=979.578 | | Etotal =799.532 grad(E)=65.137 E(BOND)=251.626 E(ANGL)=380.920 | | E(IMPR)=89.143 E(VDW )=22.234 E(CDIH)=34.973 E(NOE )=20.637 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1583.386 E(kin)=807.067 temperature=1006.530 | | Etotal =776.318 grad(E)=63.953 E(BOND)=252.875 E(ANGL)=355.497 | | E(IMPR)=76.260 E(VDW )=24.414 E(CDIH)=34.464 E(NOE )=32.807 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1615.124 E(kin)=802.293 temperature=1000.575 | | Etotal =812.831 grad(E)=65.786 E(BOND)=273.672 E(ANGL)=383.464 | | E(IMPR)=74.275 E(VDW )=25.347 E(CDIH)=36.296 E(NOE )=19.776 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1637.485 E(kin)=807.908 temperature=1007.579 | | Etotal =829.576 grad(E)=63.086 E(BOND)=253.102 E(ANGL)=387.831 | | E(IMPR)=95.404 E(VDW )=25.461 E(CDIH)=39.523 E(NOE )=28.256 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1626.996 E(kin)=823.521 temperature=1027.050 | | Etotal =803.475 grad(E)=66.033 E(BOND)=254.290 E(ANGL)=373.080 | | E(IMPR)=83.787 E(VDW )=25.203 E(CDIH)=39.899 E(NOE )=27.215 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1612.305 E(kin)=759.048 temperature=946.642 | | Etotal =853.258 grad(E)=66.402 E(BOND)=286.062 E(ANGL)=389.763 | | E(IMPR)=93.382 E(VDW )=25.878 E(CDIH)=40.405 E(NOE )=17.767 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1618.905 E(kin)=796.519 temperature=993.374 | | Etotal =822.386 grad(E)=63.816 E(BOND)=266.797 E(ANGL)=381.791 | | E(IMPR)=70.521 E(VDW )=24.810 E(CDIH)=57.461 E(NOE )=21.005 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1625.060 E(kin)=849.875 temperature=1059.917 | | Etotal =775.186 grad(E)=64.275 E(BOND)=240.016 E(ANGL)=374.493 | | E(IMPR)=61.120 E(VDW )=25.697 E(CDIH)=59.429 E(NOE )=14.430 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1598.721 E(kin)=779.142 temperature=971.703 | | Etotal =819.579 grad(E)=63.218 E(BOND)=243.890 E(ANGL)=395.638 | | E(IMPR)=87.983 E(VDW )=25.666 E(CDIH)=47.411 E(NOE )=18.990 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1613.165 E(kin)=809.847 temperature=1009.996 | | Etotal =803.318 grad(E)=63.527 E(BOND)=274.933 E(ANGL)=371.917 | | E(IMPR)=64.329 E(VDW )=25.431 E(CDIH)=43.203 E(NOE )=23.506 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1602.625 E(kin)=807.625 temperature=1007.226 | | Etotal =795.000 grad(E)=62.496 E(BOND)=248.514 E(ANGL)=380.057 | | E(IMPR)=77.945 E(VDW )=25.746 E(CDIH)=39.705 E(NOE )=23.033 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1614.200 E(kin)=826.910 temperature=1031.276 | | Etotal =787.291 grad(E)=64.410 E(BOND)=216.749 E(ANGL)=415.136 | | E(IMPR)=73.170 E(VDW )=22.628 E(CDIH)=41.731 E(NOE )=17.877 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1587.988 E(kin)=775.115 temperature=966.680 | | Etotal =812.873 grad(E)=63.462 E(BOND)=264.953 E(ANGL)=376.396 | | E(IMPR)=87.379 E(VDW )=18.438 E(CDIH)=39.263 E(NOE )=26.445 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1599.964 E(kin)=806.018 temperature=1005.222 | | Etotal =793.946 grad(E)=61.949 E(BOND)=242.318 E(ANGL)=390.974 | | E(IMPR)=86.855 E(VDW )=18.725 E(CDIH)=39.993 E(NOE )=15.081 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1605.229 E(kin)=785.779 temperature=979.981 | | Etotal =819.450 grad(E)=65.144 E(BOND)=256.445 E(ANGL)=416.471 | | E(IMPR)=68.916 E(VDW )=19.891 E(CDIH)=45.264 E(NOE )=12.463 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1624.728 E(kin)=789.935 temperature=985.164 | | Etotal =834.792 grad(E)=63.597 E(BOND)=275.810 E(ANGL)=380.456 | | E(IMPR)=98.855 E(VDW )=20.805 E(CDIH)=42.866 E(NOE )=15.999 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1624.529 E(kin)=808.284 temperature=1008.047 | | Etotal =816.245 grad(E)=64.260 E(BOND)=270.834 E(ANGL)=375.116 | | E(IMPR)=93.007 E(VDW )=19.178 E(CDIH)=35.950 E(NOE )=22.160 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1636.927 E(kin)=808.795 temperature=1008.684 | | Etotal =828.132 grad(E)=65.005 E(BOND)=255.666 E(ANGL)=396.840 | | E(IMPR)=108.135 E(VDW )=18.604 E(CDIH)=28.042 E(NOE )=20.846 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1610.250 E(kin)=796.323 temperature=993.130 | | Etotal =813.928 grad(E)=64.457 E(BOND)=276.516 E(ANGL)=379.403 | | E(IMPR)=85.997 E(VDW )=19.037 E(CDIH)=37.312 E(NOE )=15.663 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1613.796 E(kin)=811.561 temperature=1012.134 | | Etotal =802.235 grad(E)=66.593 E(BOND)=264.123 E(ANGL)=382.958 | | E(IMPR)=82.538 E(VDW )=22.250 E(CDIH)=30.860 E(NOE )=19.507 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1625.364 E(kin)=789.173 temperature=984.213 | | Etotal =836.191 grad(E)=65.176 E(BOND)=263.302 E(ANGL)=404.698 | | E(IMPR)=91.135 E(VDW )=23.930 E(CDIH)=28.507 E(NOE )=24.620 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1628.313 E(kin)=837.160 temperature=1044.060 | | Etotal =791.153 grad(E)=62.425 E(BOND)=254.636 E(ANGL)=384.683 | | E(IMPR)=75.149 E(VDW )=24.585 E(CDIH)=34.541 E(NOE )=17.560 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1616.266 E(kin)=766.176 temperature=955.532 | | Etotal =850.090 grad(E)=62.549 E(BOND)=256.871 E(ANGL)=394.889 | | E(IMPR)=117.679 E(VDW )=27.198 E(CDIH)=34.747 E(NOE )=18.706 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1627.304 E(kin)=777.249 temperature=969.342 | | Etotal =850.055 grad(E)=66.222 E(BOND)=270.203 E(ANGL)=381.262 | | E(IMPR)=91.232 E(VDW )=30.953 E(CDIH)=41.187 E(NOE )=35.218 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1658.147 E(kin)=792.418 temperature=988.260 | | Etotal =865.729 grad(E)=65.319 E(BOND)=250.609 E(ANGL)=409.644 | | E(IMPR)=93.003 E(VDW )=32.704 E(CDIH)=45.311 E(NOE )=34.457 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1629.593 E(kin)=820.598 temperature=1023.405 | | Etotal =808.995 grad(E)=63.785 E(BOND)=258.366 E(ANGL)=358.439 | | E(IMPR)=94.781 E(VDW )=30.604 E(CDIH)=48.309 E(NOE )=18.494 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1651.627 E(kin)=805.995 temperature=1005.193 | | Etotal =845.632 grad(E)=65.954 E(BOND)=284.562 E(ANGL)=375.449 | | E(IMPR)=84.994 E(VDW )=26.821 E(CDIH)=48.102 E(NOE )=25.703 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1613.777 E(kin)=805.079 temperature=1004.050 | | Etotal =808.698 grad(E)=67.191 E(BOND)=266.605 E(ANGL)=366.397 | | E(IMPR)=84.674 E(VDW )=25.151 E(CDIH)=41.168 E(NOE )=24.702 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1618.501 E(kin)=760.683 temperature=948.682 | | Etotal =857.818 grad(E)=65.334 E(BOND)=280.450 E(ANGL)=410.947 | | E(IMPR)=79.919 E(VDW )=23.547 E(CDIH)=40.103 E(NOE )=22.852 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1620.895 E(kin)=814.605 temperature=1015.931 | | Etotal =806.290 grad(E)=64.781 E(BOND)=262.617 E(ANGL)=380.445 | | E(IMPR)=72.223 E(VDW )=25.943 E(CDIH)=46.655 E(NOE )=18.406 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1623.816 E(kin)=810.750 temperature=1011.122 | | Etotal =813.067 grad(E)=62.984 E(BOND)=265.428 E(ANGL)=355.988 | | E(IMPR)=82.968 E(VDW )=28.179 E(CDIH)=58.120 E(NOE )=22.385 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1649.288 E(kin)=795.833 temperature=992.519 | | Etotal =853.456 grad(E)=65.218 E(BOND)=285.369 E(ANGL)=376.694 | | E(IMPR)=75.206 E(VDW )=31.086 E(CDIH)=50.952 E(NOE )=34.149 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1672.805 E(kin)=777.480 temperature=969.631 | | Etotal =895.325 grad(E)=70.190 E(BOND)=267.018 E(ANGL)=414.748 | | E(IMPR)=113.258 E(VDW )=30.960 E(CDIH)=40.239 E(NOE )=29.102 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1672.468 E(kin)=857.030 temperature=1068.840 | | Etotal =815.438 grad(E)=64.929 E(BOND)=247.243 E(ANGL)=401.927 | | E(IMPR)=61.986 E(VDW )=31.799 E(CDIH)=50.437 E(NOE )=22.046 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1645.432 E(kin)=767.139 temperature=956.734 | | Etotal =878.293 grad(E)=65.102 E(BOND)=272.786 E(ANGL)=401.766 | | E(IMPR)=94.078 E(VDW )=33.232 E(CDIH)=62.538 E(NOE )=13.893 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1643.052 E(kin)=792.843 temperature=988.790 | | Etotal =850.209 grad(E)=63.565 E(BOND)=274.921 E(ANGL)=388.173 | | E(IMPR)=62.866 E(VDW )=35.904 E(CDIH)=54.904 E(NOE )=33.441 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1655.219 E(kin)=765.553 temperature=954.756 | | Etotal =889.665 grad(E)=63.763 E(BOND)=286.215 E(ANGL)=382.634 | | E(IMPR)=101.014 E(VDW )=38.593 E(CDIH)=49.842 E(NOE )=31.368 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1628.784 E(kin)=752.425 temperature=938.383 | | Etotal =876.359 grad(E)=67.652 E(BOND)=280.439 E(ANGL)=372.061 | | E(IMPR)=108.695 E(VDW )=38.072 E(CDIH)=41.758 E(NOE )=35.334 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1635.860 E(kin)=798.514 temperature=995.863 | | Etotal =837.345 grad(E)=65.167 E(BOND)=279.238 E(ANGL)=376.830 | | E(IMPR)=86.576 E(VDW )=38.534 E(CDIH)=35.405 E(NOE )=20.763 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1630.294 E(kin)=775.698 temperature=967.408 | | Etotal =854.596 grad(E)=67.112 E(BOND)=258.162 E(ANGL)=404.888 | | E(IMPR)=100.026 E(VDW )=38.171 E(CDIH)=30.556 E(NOE )=22.793 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1620.837 E(kin)=783.429 temperature=977.049 | | Etotal =837.409 grad(E)=65.601 E(BOND)=293.584 E(ANGL)=358.448 | | E(IMPR)=97.949 E(VDW )=39.380 E(CDIH)=25.672 E(NOE )=22.376 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1670.453 E(kin)=814.472 temperature=1015.765 | | Etotal =855.980 grad(E)=67.497 E(BOND)=283.550 E(ANGL)=382.464 | | E(IMPR)=91.336 E(VDW )=41.751 E(CDIH)=34.302 E(NOE )=22.577 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1634.718 E(kin)=820.150 temperature=1022.845 | | Etotal =814.568 grad(E)=65.585 E(BOND)=286.847 E(ANGL)=357.210 | | E(IMPR)=83.752 E(VDW )=42.222 E(CDIH)=25.468 E(NOE )=19.070 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1642.049 E(kin)=824.247 temperature=1027.955 | | Etotal =817.802 grad(E)=66.048 E(BOND)=304.011 E(ANGL)=361.669 | | E(IMPR)=71.769 E(VDW )=41.050 E(CDIH)=25.275 E(NOE )=14.027 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1628.107 E(kin)=779.996 temperature=972.767 | | Etotal =848.112 grad(E)=66.422 E(BOND)=264.927 E(ANGL)=403.600 | | E(IMPR)=86.559 E(VDW )=40.106 E(CDIH)=31.380 E(NOE )=21.539 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1635.797 E(kin)=805.048 temperature=1004.011 | | Etotal =830.749 grad(E)=65.643 E(BOND)=246.306 E(ANGL)=391.601 | | E(IMPR)=97.376 E(VDW )=37.883 E(CDIH)=32.960 E(NOE )=24.623 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1638.097 E(kin)=791.036 temperature=986.536 | | Etotal =847.061 grad(E)=67.168 E(BOND)=273.016 E(ANGL)=387.435 | | E(IMPR)=85.235 E(VDW )=36.139 E(CDIH)=30.247 E(NOE )=34.990 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1661.476 E(kin)=800.292 temperature=998.080 | | Etotal =861.184 grad(E)=67.104 E(BOND)=325.257 E(ANGL)=365.865 | | E(IMPR)=82.922 E(VDW )=32.847 E(CDIH)=31.264 E(NOE )=23.029 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1682.709 E(kin)=782.345 temperature=975.697 | | Etotal =900.364 grad(E)=67.997 E(BOND)=275.238 E(ANGL)=442.452 | | E(IMPR)=95.069 E(VDW )=31.264 E(CDIH)=33.030 E(NOE )=23.311 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1651.513 E(kin)=802.701 temperature=1001.084 | | Etotal =848.812 grad(E)=69.234 E(BOND)=303.704 E(ANGL)=375.723 | | E(IMPR)=85.232 E(VDW )=27.470 E(CDIH)=27.049 E(NOE )=29.634 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1666.781 E(kin)=769.160 temperature=959.253 | | Etotal =897.621 grad(E)=70.928 E(BOND)=290.500 E(ANGL)=416.627 | | E(IMPR)=96.004 E(VDW )=25.829 E(CDIH)=23.718 E(NOE )=44.943 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1652.044 E(kin)=761.275 temperature=949.420 | | Etotal =890.770 grad(E)=67.884 E(BOND)=278.149 E(ANGL)=423.589 | | E(IMPR)=107.221 E(VDW )=24.566 E(CDIH)=28.876 E(NOE )=28.369 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1621.313 E(kin)=790.448 temperature=985.803 | | Etotal =830.865 grad(E)=68.938 E(BOND)=285.010 E(ANGL)=370.972 | | E(IMPR)=84.286 E(VDW )=25.530 E(CDIH)=30.302 E(NOE )=34.765 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1640.895 E(kin)=786.324 temperature=980.659 | | Etotal =854.572 grad(E)=70.092 E(BOND)=296.078 E(ANGL)=373.153 | | E(IMPR)=81.096 E(VDW )=25.664 E(CDIH)=45.487 E(NOE )=33.095 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1686.818 E(kin)=816.966 temperature=1018.875 | | Etotal =869.851 grad(E)=66.262 E(BOND)=262.946 E(ANGL)=409.896 | | E(IMPR)=88.202 E(VDW )=27.004 E(CDIH)=60.836 E(NOE )=20.967 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1693.759 E(kin)=811.656 temperature=1012.252 | | Etotal =882.104 grad(E)=71.193 E(BOND)=320.135 E(ANGL)=381.357 | | E(IMPR)=77.591 E(VDW )=27.046 E(CDIH)=52.043 E(NOE )=23.932 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1655.453 E(kin)=768.662 temperature=958.633 | | Etotal =886.791 grad(E)=69.736 E(BOND)=340.890 E(ANGL)=372.782 | | E(IMPR)=82.869 E(VDW )=25.411 E(CDIH)=42.082 E(NOE )=22.757 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1622.310 E(kin)=807.493 temperature=1007.061 | | Etotal =814.817 grad(E)=66.013 E(BOND)=258.852 E(ANGL)=385.962 | | E(IMPR)=88.850 E(VDW )=25.477 E(CDIH)=31.469 E(NOE )=24.208 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1640.324 E(kin)=773.930 temperature=965.203 | | Etotal =866.394 grad(E)=70.343 E(BOND)=325.794 E(ANGL)=389.288 | | E(IMPR)=82.158 E(VDW )=24.710 E(CDIH)=34.351 E(NOE )=10.091 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1643.175 E(kin)=800.623 temperature=998.493 | | Etotal =842.551 grad(E)=67.278 E(BOND)=265.254 E(ANGL)=400.487 | | E(IMPR)=90.933 E(VDW )=22.816 E(CDIH)=44.863 E(NOE )=18.198 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1623.483 E(kin)=803.231 temperature=1001.745 | | Etotal =820.252 grad(E)=69.665 E(BOND)=300.928 E(ANGL)=365.221 | | E(IMPR)=79.441 E(VDW )=20.696 E(CDIH)=33.502 E(NOE )=20.464 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1631.745 E(kin)=762.255 temperature=950.643 | | Etotal =869.490 grad(E)=70.881 E(BOND)=308.134 E(ANGL)=408.546 | | E(IMPR)=83.727 E(VDW )=19.327 E(CDIH)=31.913 E(NOE )=17.842 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1640.382 E(kin)=819.709 temperature=1022.296 | | Etotal =820.672 grad(E)=67.830 E(BOND)=304.130 E(ANGL)=378.055 | | E(IMPR)=71.224 E(VDW )=18.228 E(CDIH)=22.293 E(NOE )=26.743 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1610.371 E(kin)=820.053 temperature=1022.724 | | Etotal =790.319 grad(E)=66.308 E(BOND)=264.700 E(ANGL)=379.323 | | E(IMPR)=83.866 E(VDW )=17.530 E(CDIH)=19.578 E(NOE )=25.321 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1609.188 E(kin)=752.876 temperature=938.945 | | Etotal =856.312 grad(E)=70.280 E(BOND)=301.638 E(ANGL)=389.663 | | E(IMPR)=94.030 E(VDW )=19.527 E(CDIH)=25.404 E(NOE )=26.050 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1609.675 E(kin)=799.966 temperature=997.673 | | Etotal =809.709 grad(E)=68.784 E(BOND)=275.286 E(ANGL)=366.897 | | E(IMPR)=100.580 E(VDW )=20.713 E(CDIH)=26.126 E(NOE )=20.106 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1624.002 E(kin)=790.895 temperature=986.361 | | Etotal =833.106 grad(E)=70.590 E(BOND)=321.462 E(ANGL)=368.698 | | E(IMPR)=81.567 E(VDW )=19.215 E(CDIH)=27.121 E(NOE )=15.043 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1621.769 E(kin)=812.604 temperature=1013.435 | | Etotal =809.165 grad(E)=66.512 E(BOND)=266.622 E(ANGL)=384.515 | | E(IMPR)=90.688 E(VDW )=20.774 E(CDIH)=29.436 E(NOE )=17.131 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1619.503 E(kin)=795.690 temperature=992.341 | | Etotal =823.812 grad(E)=68.381 E(BOND)=311.471 E(ANGL)=365.817 | | E(IMPR)=86.001 E(VDW )=21.706 E(CDIH)=19.516 E(NOE )=19.301 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1636.334 E(kin)=815.212 temperature=1016.688 | | Etotal =821.121 grad(E)=69.509 E(BOND)=304.103 E(ANGL)=378.375 | | E(IMPR)=79.718 E(VDW )=23.402 E(CDIH)=20.646 E(NOE )=14.876 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1647.770 E(kin)=799.191 temperature=996.706 | | Etotal =848.579 grad(E)=67.380 E(BOND)=284.740 E(ANGL)=380.275 | | E(IMPR)=114.379 E(VDW )=23.757 E(CDIH)=24.335 E(NOE )=21.094 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1648.085 E(kin)=782.283 temperature=975.620 | | Etotal =865.802 grad(E)=69.224 E(BOND)=304.220 E(ANGL)=394.184 | | E(IMPR)=101.369 E(VDW )=23.223 E(CDIH)=27.556 E(NOE )=15.251 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1634.156 E(kin)=835.220 temperature=1041.641 | | Etotal =798.935 grad(E)=66.017 E(BOND)=308.757 E(ANGL)=347.738 | | E(IMPR)=73.281 E(VDW )=21.624 E(CDIH)=35.351 E(NOE )=12.184 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1629.732 E(kin)=799.412 temperature=996.982 | | Etotal =830.320 grad(E)=65.457 E(BOND)=271.756 E(ANGL)=378.337 | | E(IMPR)=103.277 E(VDW )=20.889 E(CDIH)=33.232 E(NOE )=22.828 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1638.424 E(kin)=826.997 temperature=1031.385 | | Etotal =811.427 grad(E)=66.185 E(BOND)=290.558 E(ANGL)=363.203 | | E(IMPR)=83.288 E(VDW )=21.207 E(CDIH)=31.865 E(NOE )=21.307 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1621.794 E(kin)=832.630 temperature=1038.411 | | Etotal =789.163 grad(E)=65.595 E(BOND)=262.377 E(ANGL)=388.697 | | E(IMPR)=77.554 E(VDW )=20.554 E(CDIH)=21.424 E(NOE )=18.558 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1608.358 E(kin)=779.064 temperature=971.606 | | Etotal =829.294 grad(E)=68.438 E(BOND)=288.793 E(ANGL)=392.487 | | E(IMPR)=81.500 E(VDW )=21.503 E(CDIH)=28.511 E(NOE )=16.500 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1619.436 E(kin)=769.221 temperature=959.329 | | Etotal =850.216 grad(E)=67.814 E(BOND)=285.186 E(ANGL)=401.767 | | E(IMPR)=92.596 E(VDW )=21.555 E(CDIH)=31.937 E(NOE )=17.175 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1628.631 E(kin)=856.156 temperature=1067.751 | | Etotal =772.475 grad(E)=62.827 E(BOND)=270.325 E(ANGL)=347.842 | | E(IMPR)=75.695 E(VDW )=23.135 E(CDIH)=45.640 E(NOE )=9.839 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1635.137 E(kin)=812.674 temperature=1013.522 | | Etotal =822.463 grad(E)=65.608 E(BOND)=281.750 E(ANGL)=374.905 | | E(IMPR)=85.565 E(VDW )=24.312 E(CDIH)=46.277 E(NOE )=9.654 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1629.380 E(kin)=825.495 temperature=1029.512 | | Etotal =803.885 grad(E)=68.107 E(BOND)=278.468 E(ANGL)=378.903 | | E(IMPR)=71.062 E(VDW )=22.780 E(CDIH)=42.990 E(NOE )=9.681 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1603.626 E(kin)=787.656 temperature=982.321 | | Etotal =815.970 grad(E)=65.712 E(BOND)=279.105 E(ANGL)=399.011 | | E(IMPR)=68.417 E(VDW )=19.567 E(CDIH)=34.738 E(NOE )=15.132 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1619.906 E(kin)=831.069 temperature=1036.463 | | Etotal =788.838 grad(E)=66.006 E(BOND)=248.483 E(ANGL)=384.749 | | E(IMPR)=92.743 E(VDW )=18.441 E(CDIH)=27.932 E(NOE )=16.490 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1620.605 E(kin)=799.045 temperature=996.525 | | Etotal =821.559 grad(E)=68.293 E(BOND)=291.415 E(ANGL)=381.288 | | E(IMPR)=79.566 E(VDW )=15.940 E(CDIH)=31.470 E(NOE )=21.881 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1606.894 E(kin)=805.465 temperature=1004.531 | | Etotal =801.430 grad(E)=65.741 E(BOND)=294.246 E(ANGL)=341.531 | | E(IMPR)=96.440 E(VDW )=17.037 E(CDIH)=35.331 E(NOE )=16.844 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1605.289 E(kin)=810.692 temperature=1011.051 | | Etotal =794.597 grad(E)=66.138 E(BOND)=296.208 E(ANGL)=345.859 | | E(IMPR)=88.566 E(VDW )=17.081 E(CDIH)=32.163 E(NOE )=14.719 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1585.499 E(kin)=791.679 temperature=987.338 | | Etotal =793.821 grad(E)=65.249 E(BOND)=265.256 E(ANGL)=389.575 | | E(IMPR)=81.354 E(VDW )=16.015 E(CDIH)=29.909 E(NOE )=11.711 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1601.162 E(kin)=847.492 temperature=1056.945 | | Etotal =753.671 grad(E)=64.213 E(BOND)=274.955 E(ANGL)=334.652 | | E(IMPR)=79.323 E(VDW )=15.670 E(CDIH)=29.646 E(NOE )=19.424 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1613.138 E(kin)=835.416 temperature=1041.885 | | Etotal =777.721 grad(E)=65.717 E(BOND)=288.755 E(ANGL)=341.677 | | E(IMPR)=97.943 E(VDW )=17.703 E(CDIH)=26.704 E(NOE )=4.939 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1619.487 E(kin)=808.958 temperature=1008.888 | | Etotal =810.529 grad(E)=67.597 E(BOND)=268.717 E(ANGL)=400.977 | | E(IMPR)=87.144 E(VDW )=18.275 E(CDIH)=22.720 E(NOE )=12.697 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1649.049 E(kin)=815.048 temperature=1016.482 | | Etotal =834.001 grad(E)=67.670 E(BOND)=282.507 E(ANGL)=380.004 | | E(IMPR)=83.091 E(VDW )=21.582 E(CDIH)=35.604 E(NOE )=31.214 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1653.091 E(kin)=783.577 temperature=977.234 | | Etotal =869.514 grad(E)=68.076 E(BOND)=260.889 E(ANGL)=449.156 | | E(IMPR)=70.125 E(VDW )=19.516 E(CDIH)=36.471 E(NOE )=33.357 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1645.038 E(kin)=800.726 temperature=998.622 | | Etotal =844.311 grad(E)=68.144 E(BOND)=288.421 E(ANGL)=408.032 | | E(IMPR)=89.113 E(VDW )=19.956 E(CDIH)=25.624 E(NOE )=13.166 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1632.840 E(kin)=807.155 temperature=1006.639 | | Etotal =825.685 grad(E)=67.961 E(BOND)=256.857 E(ANGL)=428.209 | | E(IMPR)=75.357 E(VDW )=19.604 E(CDIH)=18.610 E(NOE )=27.048 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1621.820 E(kin)=793.733 temperature=989.900 | | Etotal =828.086 grad(E)=67.617 E(BOND)=253.047 E(ANGL)=437.359 | | E(IMPR)=69.160 E(VDW )=21.449 E(CDIH)=29.757 E(NOE )=17.314 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1627.024 E(kin)=784.904 temperature=978.889 | | Etotal =842.120 grad(E)=69.002 E(BOND)=262.642 E(ANGL)=419.115 | | E(IMPR)=87.306 E(VDW )=22.978 E(CDIH)=37.861 E(NOE )=12.219 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1624.406 E(kin)=819.629 temperature=1022.196 | | Etotal =804.778 grad(E)=67.253 E(BOND)=276.783 E(ANGL)=357.724 | | E(IMPR)=95.805 E(VDW )=24.726 E(CDIH)=36.483 E(NOE )=13.258 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1634.686 E(kin)=828.814 temperature=1033.651 | | Etotal =805.872 grad(E)=66.447 E(BOND)=283.816 E(ANGL)=371.281 | | E(IMPR)=84.463 E(VDW )=23.108 E(CDIH)=28.625 E(NOE )=14.578 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1634.243 E(kin)=817.058 temperature=1018.990 | | Etotal =817.185 grad(E)=66.402 E(BOND)=288.002 E(ANGL)=380.140 | | E(IMPR)=73.438 E(VDW )=23.375 E(CDIH)=28.251 E(NOE )=23.980 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1624.382 E(kin)=777.199 temperature=969.280 | | Etotal =847.183 grad(E)=67.340 E(BOND)=298.481 E(ANGL)=389.128 | | E(IMPR)=96.545 E(VDW )=23.081 E(CDIH)=20.909 E(NOE )=19.039 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1637.845 E(kin)=819.609 temperature=1022.171 | | Etotal =818.236 grad(E)=66.678 E(BOND)=287.300 E(ANGL)=379.753 | | E(IMPR)=70.284 E(VDW )=23.582 E(CDIH)=36.490 E(NOE )=20.827 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1649.735 E(kin)=790.375 temperature=985.712 | | Etotal =859.360 grad(E)=70.393 E(BOND)=312.001 E(ANGL)=393.714 | | E(IMPR)=78.457 E(VDW )=26.599 E(CDIH)=33.876 E(NOE )=14.714 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1670.088 E(kin)=803.912 temperature=1002.594 | | Etotal =866.176 grad(E)=70.570 E(BOND)=316.307 E(ANGL)=387.326 | | E(IMPR)=78.299 E(VDW )=28.207 E(CDIH)=38.513 E(NOE )=17.525 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1622.995 E(kin)=797.725 temperature=994.878 | | Etotal =825.270 grad(E)=69.599 E(BOND)=293.960 E(ANGL)=379.025 | | E(IMPR)=69.661 E(VDW )=25.436 E(CDIH)=37.628 E(NOE )=19.561 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1656.028 E(kin)=797.356 temperature=994.418 | | Etotal =858.672 grad(E)=68.715 E(BOND)=282.833 E(ANGL)=412.862 | | E(IMPR)=74.315 E(VDW )=25.371 E(CDIH)=34.779 E(NOE )=28.512 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1623.704 E(kin)=825.770 temperature=1029.855 | | Etotal =797.934 grad(E)=65.633 E(BOND)=241.859 E(ANGL)=397.831 | | E(IMPR)=62.265 E(VDW )=25.728 E(CDIH)=41.887 E(NOE )=28.364 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1646.053 E(kin)=782.514 temperature=975.908 | | Etotal =863.539 grad(E)=70.099 E(BOND)=311.344 E(ANGL)=401.227 | | E(IMPR)=58.024 E(VDW )=26.574 E(CDIH)=40.369 E(NOE )=26.001 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1659.664 E(kin)=806.395 temperature=1005.691 | | Etotal =853.269 grad(E)=69.481 E(BOND)=280.119 E(ANGL)=407.818 | | E(IMPR)=78.108 E(VDW )=28.636 E(CDIH)=35.810 E(NOE )=22.778 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1655.235 E(kin)=779.826 temperature=972.555 | | Etotal =875.409 grad(E)=69.688 E(BOND)=320.855 E(ANGL)=386.524 | | E(IMPR)=83.338 E(VDW )=28.926 E(CDIH)=32.938 E(NOE )=22.828 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1640.859 E(kin)=775.319 temperature=966.935 | | Etotal =865.540 grad(E)=70.024 E(BOND)=289.629 E(ANGL)=397.666 | | E(IMPR)=87.459 E(VDW )=28.069 E(CDIH)=37.229 E(NOE )=25.488 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1662.932 E(kin)=841.283 temperature=1049.202 | | Etotal =821.649 grad(E)=71.060 E(BOND)=311.288 E(ANGL)=344.338 | | E(IMPR)=77.665 E(VDW )=25.499 E(CDIH)=38.211 E(NOE )=24.649 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1674.393 E(kin)=775.879 temperature=967.633 | | Etotal =898.514 grad(E)=71.591 E(BOND)=348.872 E(ANGL)=384.103 | | E(IMPR)=93.007 E(VDW )=21.905 E(CDIH)=24.788 E(NOE )=25.840 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1634.889 E(kin)=824.338 temperature=1028.069 | | Etotal =810.551 grad(E)=65.465 E(BOND)=251.934 E(ANGL)=395.098 | | E(IMPR)=88.522 E(VDW )=19.111 E(CDIH)=31.054 E(NOE )=24.831 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1663.657 E(kin)=795.784 temperature=992.458 | | Etotal =867.874 grad(E)=68.743 E(BOND)=251.721 E(ANGL)=448.644 | | E(IMPR)=95.026 E(VDW )=15.722 E(CDIH)=31.961 E(NOE )=24.798 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1650.006 E(kin)=786.983 temperature=981.481 | | Etotal =863.023 grad(E)=66.636 E(BOND)=300.129 E(ANGL)=392.469 | | E(IMPR)=108.990 E(VDW )=14.285 E(CDIH)=32.094 E(NOE )=15.056 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1660.312 E(kin)=782.561 temperature=975.967 | | Etotal =877.751 grad(E)=70.127 E(BOND)=279.727 E(ANGL)=441.203 | | E(IMPR)=90.076 E(VDW )=14.775 E(CDIH)=36.305 E(NOE )=15.665 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1613.057 E(kin)=819.881 temperature=1022.510 | | Etotal =793.177 grad(E)=67.724 E(BOND)=295.436 E(ANGL)=353.988 | | E(IMPR)=75.180 E(VDW )=15.282 E(CDIH)=38.638 E(NOE )=14.653 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1638.177 E(kin)=762.536 temperature=950.993 | | Etotal =875.641 grad(E)=71.364 E(BOND)=348.636 E(ANGL)=356.178 | | E(IMPR)=90.799 E(VDW )=16.860 E(CDIH)=39.286 E(NOE )=23.882 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1621.754 E(kin)=814.476 temperature=1015.769 | | Etotal =807.278 grad(E)=68.341 E(BOND)=273.163 E(ANGL)=400.990 | | E(IMPR)=72.333 E(VDW )=16.056 E(CDIH)=25.925 E(NOE )=18.811 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1647.637 E(kin)=791.819 temperature=987.513 | | Etotal =855.818 grad(E)=70.425 E(BOND)=299.062 E(ANGL)=398.884 | | E(IMPR)=96.715 E(VDW )=15.020 E(CDIH)=23.030 E(NOE )=23.106 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1629.870 E(kin)=769.690 temperature=959.915 | | Etotal =860.180 grad(E)=70.505 E(BOND)=310.781 E(ANGL)=401.074 | | E(IMPR)=74.231 E(VDW )=15.152 E(CDIH)=37.135 E(NOE )=21.807 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1635.136 E(kin)=834.729 temperature=1041.028 | | Etotal =800.406 grad(E)=65.380 E(BOND)=272.081 E(ANGL)=365.198 | | E(IMPR)=91.101 E(VDW )=16.026 E(CDIH)=36.986 E(NOE )=19.015 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1614.521 E(kin)=749.423 temperature=934.639 | | Etotal =865.098 grad(E)=67.806 E(BOND)=271.542 E(ANGL)=419.972 | | E(IMPR)=107.237 E(VDW )=15.443 E(CDIH)=32.903 E(NOE )=18.001 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1607.752 E(kin)=816.610 temperature=1018.431 | | Etotal =791.142 grad(E)=66.235 E(BOND)=282.872 E(ANGL)=365.693 | | E(IMPR)=80.660 E(VDW )=15.751 E(CDIH)=32.919 E(NOE )=13.248 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1597.094 E(kin)=772.606 temperature=963.551 | | Etotal =824.488 grad(E)=65.585 E(BOND)=282.172 E(ANGL)=381.488 | | E(IMPR)=93.446 E(VDW )=17.381 E(CDIH)=26.664 E(NOE )=23.336 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1626.342 E(kin)=856.505 temperature=1068.185 | | Etotal =769.837 grad(E)=65.250 E(BOND)=243.475 E(ANGL)=378.211 | | E(IMPR)=91.036 E(VDW )=18.109 E(CDIH)=20.256 E(NOE )=18.750 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1622.184 E(kin)=794.163 temperature=990.437 | | Etotal =828.021 grad(E)=65.742 E(BOND)=286.864 E(ANGL)=399.994 | | E(IMPR)=77.289 E(VDW )=17.598 E(CDIH)=28.103 E(NOE )=18.171 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1585.863 E(kin)=778.834 temperature=971.319 | | Etotal =807.029 grad(E)=67.273 E(BOND)=257.144 E(ANGL)=413.528 | | E(IMPR)=73.509 E(VDW )=17.521 E(CDIH)=25.360 E(NOE )=19.967 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1626.127 E(kin)=755.743 temperature=942.521 | | Etotal =870.384 grad(E)=68.088 E(BOND)=308.311 E(ANGL)=425.533 | | E(IMPR)=71.404 E(VDW )=17.721 E(CDIH)=23.082 E(NOE )=24.333 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1608.842 E(kin)=766.489 temperature=955.923 | | Etotal =842.353 grad(E)=69.496 E(BOND)=299.864 E(ANGL)=388.243 | | E(IMPR)=94.011 E(VDW )=18.814 E(CDIH)=22.884 E(NOE )=18.538 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1627.330 E(kin)=815.316 temperature=1016.816 | | Etotal =812.014 grad(E)=65.031 E(BOND)=232.736 E(ANGL)=430.996 | | E(IMPR)=91.789 E(VDW )=19.784 E(CDIH)=28.678 E(NOE )=8.032 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1604.045 E(kin)=804.424 temperature=1003.233 | | Etotal =799.621 grad(E)=61.521 E(BOND)=268.386 E(ANGL)=401.673 | | E(IMPR)=73.818 E(VDW )=19.581 E(CDIH)=19.342 E(NOE )=16.822 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1597.848 E(kin)=780.186 temperature=973.004 | | Etotal =817.662 grad(E)=68.023 E(BOND)=282.583 E(ANGL)=398.178 | | E(IMPR)=82.245 E(VDW )=18.853 E(CDIH)=21.945 E(NOE )=13.859 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1609.093 E(kin)=792.270 temperature=988.076 | | Etotal =816.823 grad(E)=65.011 E(BOND)=273.647 E(ANGL)=407.948 | | E(IMPR)=76.425 E(VDW )=18.212 E(CDIH)=26.524 E(NOE )=14.067 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1609.696 E(kin)=769.676 temperature=959.897 | | Etotal =840.020 grad(E)=66.200 E(BOND)=278.651 E(ANGL)=413.146 | | E(IMPR)=85.000 E(VDW )=17.173 E(CDIH)=28.293 E(NOE )=17.756 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1641.260 E(kin)=819.231 temperature=1021.700 | | Etotal =822.029 grad(E)=65.965 E(BOND)=297.594 E(ANGL)=361.773 | | E(IMPR)=92.857 E(VDW )=16.986 E(CDIH)=27.207 E(NOE )=25.612 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1625.954 E(kin)=815.587 temperature=1017.155 | | Etotal =810.367 grad(E)=66.541 E(BOND)=272.944 E(ANGL)=364.222 | | E(IMPR)=88.022 E(VDW )=16.612 E(CDIH)=32.691 E(NOE )=35.876 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1621.786 E(kin)=782.494 temperature=975.883 | | Etotal =839.292 grad(E)=68.644 E(BOND)=315.587 E(ANGL)=371.136 | | E(IMPR)=82.219 E(VDW )=15.696 E(CDIH)=32.366 E(NOE )=22.288 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1592.284 E(kin)=826.413 temperature=1030.657 | | Etotal =765.871 grad(E)=63.495 E(BOND)=257.651 E(ANGL)=372.603 | | E(IMPR)=61.231 E(VDW )=16.559 E(CDIH)=32.351 E(NOE )=25.475 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1603.675 E(kin)=802.279 temperature=1000.558 | | Etotal =801.396 grad(E)=64.645 E(BOND)=265.555 E(ANGL)=382.543 | | E(IMPR)=86.455 E(VDW )=16.746 E(CDIH)=35.310 E(NOE )=14.786 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1612.485 E(kin)=774.287 temperature=965.648 | | Etotal =838.198 grad(E)=68.154 E(BOND)=266.878 E(ANGL)=433.903 | | E(IMPR)=77.006 E(VDW )=14.742 E(CDIH)=34.407 E(NOE )=11.262 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1604.090 E(kin)=804.137 temperature=1002.875 | | Etotal =799.953 grad(E)=66.853 E(BOND)=289.175 E(ANGL)=367.595 | | E(IMPR)=82.181 E(VDW )=14.565 E(CDIH)=31.652 E(NOE )=14.785 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1596.661 E(kin)=788.421 temperature=983.275 | | Etotal =808.240 grad(E)=63.848 E(BOND)=265.605 E(ANGL)=390.491 | | E(IMPR)=78.563 E(VDW )=14.480 E(CDIH)=40.406 E(NOE )=18.695 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1602.356 E(kin)=831.520 temperature=1037.026 | | Etotal =770.836 grad(E)=63.711 E(BOND)=258.359 E(ANGL)=363.330 | | E(IMPR)=78.206 E(VDW )=15.355 E(CDIH)=38.559 E(NOE )=17.028 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1603.370 E(kin)=806.854 temperature=1006.264 | | Etotal =796.516 grad(E)=64.789 E(BOND)=278.301 E(ANGL)=364.642 | | E(IMPR)=78.121 E(VDW )=15.717 E(CDIH)=39.151 E(NOE )=20.585 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1611.457 E(kin)=793.543 temperature=989.663 | | Etotal =817.913 grad(E)=65.277 E(BOND)=251.572 E(ANGL)=398.824 | | E(IMPR)=94.034 E(VDW )=13.859 E(CDIH)=42.369 E(NOE )=17.255 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1610.303 E(kin)=782.425 temperature=975.797 | | Etotal =827.878 grad(E)=66.278 E(BOND)=303.937 E(ANGL)=368.142 | | E(IMPR)=75.723 E(VDW )=13.288 E(CDIH)=38.207 E(NOE )=28.580 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1595.466 E(kin)=854.383 temperature=1065.539 | | Etotal =741.084 grad(E)=63.747 E(BOND)=256.000 E(ANGL)=352.760 | | E(IMPR)=77.957 E(VDW )=13.087 E(CDIH)=30.743 E(NOE )=10.536 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1579.655 E(kin)=788.619 temperature=983.522 | | Etotal =791.036 grad(E)=66.380 E(BOND)=260.108 E(ANGL)=392.299 | | E(IMPR)=77.431 E(VDW )=13.137 E(CDIH)=27.491 E(NOE )=20.569 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1599.355 E(kin)=796.519 temperature=993.375 | | Etotal =802.835 grad(E)=67.416 E(BOND)=287.686 E(ANGL)=374.116 | | E(IMPR)=82.581 E(VDW )=14.497 E(CDIH)=28.691 E(NOE )=15.264 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1590.667 E(kin)=803.096 temperature=1001.576 | | Etotal =787.571 grad(E)=67.129 E(BOND)=324.061 E(ANGL)=332.522 | | E(IMPR)=68.607 E(VDW )=15.226 E(CDIH)=27.033 E(NOE )=20.123 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1598.106 E(kin)=808.618 temperature=1008.464 | | Etotal =789.488 grad(E)=65.942 E(BOND)=272.077 E(ANGL)=371.822 | | E(IMPR)=74.630 E(VDW )=16.520 E(CDIH)=29.614 E(NOE )=24.825 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1631.041 E(kin)=806.349 temperature=1005.633 | | Etotal =824.693 grad(E)=66.765 E(BOND)=267.743 E(ANGL)=414.540 | | E(IMPR)=74.449 E(VDW )=18.538 E(CDIH)=26.586 E(NOE )=22.836 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1596.515 E(kin)=792.147 temperature=987.922 | | Etotal =804.367 grad(E)=67.361 E(BOND)=283.169 E(ANGL)=380.062 | | E(IMPR)=79.176 E(VDW )=17.008 E(CDIH)=29.066 E(NOE )=15.887 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2812.811 E(kin)=803.773 temperature=1002.421 | | Etotal =2009.038 grad(E)=150.327 E(BOND)=263.148 E(ANGL)=986.268 | | E(IMPR)=688.809 E(VDW )=17.693 E(CDIH)=36.587 E(NOE )=16.533 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1791.838 E(kin)=817.169 temperature=1019.128 | | Etotal =974.669 grad(E)=100.508 E(BOND)=300.719 E(ANGL)=445.359 | | E(IMPR)=161.711 E(VDW )=16.302 E(CDIH)=26.765 E(NOE )=23.814 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1728.873 E(kin)=813.085 temperature=1014.035 | | Etotal =915.788 grad(E)=98.124 E(BOND)=279.231 E(ANGL)=426.723 | | E(IMPR)=149.729 E(VDW )=14.076 E(CDIH)=24.819 E(NOE )=21.209 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1715.057 E(kin)=824.745 temperature=1028.576 | | Etotal =890.312 grad(E)=95.073 E(BOND)=245.763 E(ANGL)=430.203 | | E(IMPR)=150.124 E(VDW )=13.340 E(CDIH)=32.523 E(NOE )=18.359 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1718.668 E(kin)=798.063 temperature=995.300 | | Etotal =920.605 grad(E)=95.637 E(BOND)=272.961 E(ANGL)=442.756 | | E(IMPR)=148.451 E(VDW )=13.123 E(CDIH)=32.382 E(NOE )=10.932 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1710.299 E(kin)=811.777 temperature=1012.404 | | Etotal =898.522 grad(E)=91.851 E(BOND)=286.700 E(ANGL)=447.967 | | E(IMPR)=100.727 E(VDW )=12.852 E(CDIH)=43.410 E(NOE )=6.867 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1712.919 E(kin)=799.789 temperature=997.452 | | Etotal =913.130 grad(E)=98.780 E(BOND)=291.537 E(ANGL)=440.669 | | E(IMPR)=120.012 E(VDW )=13.003 E(CDIH)=34.319 E(NOE )=13.590 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1742.143 E(kin)=814.461 temperature=1015.750 | | Etotal =927.682 grad(E)=99.220 E(BOND)=277.740 E(ANGL)=464.342 | | E(IMPR)=122.175 E(VDW )=13.341 E(CDIH)=31.053 E(NOE )=19.031 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1725.680 E(kin)=823.804 temperature=1027.402 | | Etotal =901.876 grad(E)=99.769 E(BOND)=274.865 E(ANGL)=405.061 | | E(IMPR)=155.373 E(VDW )=12.685 E(CDIH)=36.669 E(NOE )=17.224 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1742.074 E(kin)=795.309 temperature=991.865 | | Etotal =946.765 grad(E)=102.336 E(BOND)=310.289 E(ANGL)=437.541 | | E(IMPR)=133.193 E(VDW )=12.828 E(CDIH)=32.043 E(NOE )=20.872 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1729.671 E(kin)=768.455 temperature=958.375 | | Etotal =961.216 grad(E)=99.284 E(BOND)=327.268 E(ANGL)=444.850 | | E(IMPR)=129.379 E(VDW )=12.915 E(CDIH)=24.612 E(NOE )=22.192 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1720.720 E(kin)=789.812 temperature=985.010 | | Etotal =930.908 grad(E)=96.281 E(BOND)=327.400 E(ANGL)=433.024 | | E(IMPR)=108.021 E(VDW )=14.386 E(CDIH)=25.320 E(NOE )=22.757 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1744.048 E(kin)=751.612 temperature=937.369 | | Etotal =992.435 grad(E)=107.078 E(BOND)=349.713 E(ANGL)=460.745 | | E(IMPR)=123.467 E(VDW )=16.459 E(CDIH)=24.302 E(NOE )=17.750 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1726.575 E(kin)=810.511 temperature=1010.825 | | Etotal =916.064 grad(E)=100.791 E(BOND)=293.955 E(ANGL)=422.343 | | E(IMPR)=126.778 E(VDW )=17.927 E(CDIH)=29.941 E(NOE )=25.120 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1730.196 E(kin)=776.746 temperature=968.714 | | Etotal =953.451 grad(E)=100.793 E(BOND)=296.230 E(ANGL)=483.430 | | E(IMPR)=105.457 E(VDW )=17.842 E(CDIH)=33.045 E(NOE )=17.446 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1725.018 E(kin)=790.742 temperature=986.170 | | Etotal =934.276 grad(E)=100.661 E(BOND)=371.255 E(ANGL)=421.819 | | E(IMPR)=85.821 E(VDW )=16.259 E(CDIH)=29.246 E(NOE )=9.876 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1704.328 E(kin)=822.395 temperature=1025.646 | | Etotal =881.932 grad(E)=95.113 E(BOND)=285.578 E(ANGL)=460.818 | | E(IMPR)=79.762 E(VDW )=16.474 E(CDIH)=26.922 E(NOE )=12.379 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1734.569 E(kin)=781.328 temperature=974.429 | | Etotal =953.241 grad(E)=99.325 E(BOND)=316.578 E(ANGL)=452.142 | | E(IMPR)=111.200 E(VDW )=17.210 E(CDIH)=31.554 E(NOE )=24.557 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1730.311 E(kin)=835.204 temperature=1041.620 | | Etotal =895.107 grad(E)=95.275 E(BOND)=286.116 E(ANGL)=455.770 | | E(IMPR)=85.796 E(VDW )=17.831 E(CDIH)=34.573 E(NOE )=15.022 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1734.661 E(kin)=832.188 temperature=1037.859 | | Etotal =902.472 grad(E)=99.627 E(BOND)=290.543 E(ANGL)=444.532 | | E(IMPR)=100.630 E(VDW )=16.685 E(CDIH)=34.815 E(NOE )=15.268 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1725.425 E(kin)=758.675 temperature=946.178 | | Etotal =966.750 grad(E)=101.492 E(BOND)=320.831 E(ANGL)=474.689 | | E(IMPR)=100.755 E(VDW )=17.512 E(CDIH)=28.975 E(NOE )=23.987 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1734.381 E(kin)=801.290 temperature=999.325 | | Etotal =933.091 grad(E)=101.273 E(BOND)=288.344 E(ANGL)=475.641 | | E(IMPR)=98.710 E(VDW )=17.582 E(CDIH)=36.963 E(NOE )=15.851 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1733.578 E(kin)=796.094 temperature=992.844 | | Etotal =937.484 grad(E)=101.587 E(BOND)=334.293 E(ANGL)=438.111 | | E(IMPR)=93.821 E(VDW )=17.684 E(CDIH)=31.512 E(NOE )=22.063 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1751.984 E(kin)=807.723 temperature=1007.348 | | Etotal =944.261 grad(E)=105.829 E(BOND)=327.192 E(ANGL)=430.970 | | E(IMPR)=116.768 E(VDW )=17.605 E(CDIH)=37.285 E(NOE )=14.441 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1726.452 E(kin)=852.988 temperature=1063.800 | | Etotal =873.464 grad(E)=101.964 E(BOND)=261.915 E(ANGL)=445.095 | | E(IMPR)=100.205 E(VDW )=16.985 E(CDIH)=40.264 E(NOE )=8.999 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1743.261 E(kin)=779.455 temperature=972.094 | | Etotal =963.805 grad(E)=108.696 E(BOND)=347.289 E(ANGL)=420.202 | | E(IMPR)=125.325 E(VDW )=17.407 E(CDIH)=35.691 E(NOE )=17.892 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1748.300 E(kin)=769.837 temperature=960.098 | | Etotal =978.463 grad(E)=103.447 E(BOND)=306.891 E(ANGL)=464.751 | | E(IMPR)=125.043 E(VDW )=16.683 E(CDIH)=36.566 E(NOE )=28.529 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1741.448 E(kin)=811.998 temperature=1012.679 | | Etotal =929.450 grad(E)=102.830 E(BOND)=337.882 E(ANGL)=406.645 | | E(IMPR)=114.906 E(VDW )=16.159 E(CDIH)=37.806 E(NOE )=16.053 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1742.584 E(kin)=776.318 temperature=968.181 | | Etotal =966.266 grad(E)=99.151 E(BOND)=324.787 E(ANGL)=449.084 | | E(IMPR)=121.332 E(VDW )=14.575 E(CDIH)=32.790 E(NOE )=23.698 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1716.596 E(kin)=776.139 temperature=967.957 | | Etotal =940.458 grad(E)=102.298 E(BOND)=314.618 E(ANGL)=437.635 | | E(IMPR)=121.455 E(VDW )=14.625 E(CDIH)=39.053 E(NOE )=13.071 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1707.226 E(kin)=786.665 temperature=981.085 | | Etotal =920.561 grad(E)=101.997 E(BOND)=325.482 E(ANGL)=419.276 | | E(IMPR)=106.971 E(VDW )=15.177 E(CDIH)=36.643 E(NOE )=17.013 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1745.639 E(kin)=757.441 temperature=944.638 | | Etotal =988.199 grad(E)=106.451 E(BOND)=283.512 E(ANGL)=498.606 | | E(IMPR)=140.273 E(VDW )=15.443 E(CDIH)=39.921 E(NOE )=10.443 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1750.591 E(kin)=806.184 temperature=1005.429 | | Etotal =944.407 grad(E)=104.593 E(BOND)=327.278 E(ANGL)=427.199 | | E(IMPR)=104.939 E(VDW )=14.599 E(CDIH)=46.665 E(NOE )=23.727 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1741.224 E(kin)=774.625 temperature=966.070 | | Etotal =966.598 grad(E)=108.126 E(BOND)=335.597 E(ANGL)=443.104 | | E(IMPR)=120.359 E(VDW )=14.692 E(CDIH)=37.433 E(NOE )=15.413 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1727.242 E(kin)=853.510 temperature=1064.450 | | Etotal =873.732 grad(E)=97.179 E(BOND)=277.391 E(ANGL)=427.620 | | E(IMPR)=100.921 E(VDW )=13.515 E(CDIH)=34.515 E(NOE )=19.770 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1733.815 E(kin)=841.372 temperature=1049.313 | | Etotal =892.443 grad(E)=100.668 E(BOND)=318.030 E(ANGL)=421.453 | | E(IMPR)=90.012 E(VDW )=13.535 E(CDIH)=29.412 E(NOE )=20.000 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1722.648 E(kin)=764.884 temperature=953.920 | | Etotal =957.765 grad(E)=104.360 E(BOND)=306.683 E(ANGL)=460.616 | | E(IMPR)=138.527 E(VDW )=14.026 E(CDIH)=22.384 E(NOE )=15.528 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1716.708 E(kin)=833.188 temperature=1039.106 | | Etotal =883.519 grad(E)=104.101 E(BOND)=277.981 E(ANGL)=419.430 | | E(IMPR)=125.823 E(VDW )=15.581 E(CDIH)=28.805 E(NOE )=15.900 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1734.637 E(kin)=836.223 temperature=1042.891 | | Etotal =898.413 grad(E)=103.227 E(BOND)=309.175 E(ANGL)=407.060 | | E(IMPR)=131.356 E(VDW )=15.792 E(CDIH)=25.170 E(NOE )=9.861 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1720.763 E(kin)=801.369 temperature=999.423 | | Etotal =919.394 grad(E)=105.254 E(BOND)=292.454 E(ANGL)=460.523 | | E(IMPR)=106.469 E(VDW )=16.518 E(CDIH)=25.456 E(NOE )=17.975 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1726.475 E(kin)=801.613 temperature=999.727 | | Etotal =924.862 grad(E)=101.078 E(BOND)=328.901 E(ANGL)=423.265 | | E(IMPR)=113.954 E(VDW )=15.729 E(CDIH)=26.848 E(NOE )=16.164 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1730.525 E(kin)=806.208 temperature=1005.458 | | Etotal =924.318 grad(E)=105.193 E(BOND)=305.907 E(ANGL)=447.799 | | E(IMPR)=103.092 E(VDW )=16.079 E(CDIH)=36.078 E(NOE )=15.363 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1713.631 E(kin)=836.914 temperature=1043.752 | | Etotal =876.718 grad(E)=97.847 E(BOND)=307.164 E(ANGL)=397.365 | | E(IMPR)=114.264 E(VDW )=15.184 E(CDIH)=31.347 E(NOE )=11.395 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1712.433 E(kin)=825.215 temperature=1029.162 | | Etotal =887.219 grad(E)=100.839 E(BOND)=282.129 E(ANGL)=404.487 | | E(IMPR)=136.692 E(VDW )=14.335 E(CDIH)=28.391 E(NOE )=21.184 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1710.366 E(kin)=762.577 temperature=951.044 | | Etotal =947.789 grad(E)=106.071 E(BOND)=365.112 E(ANGL)=393.591 | | E(IMPR)=118.188 E(VDW )=14.331 E(CDIH)=37.020 E(NOE )=19.547 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1730.613 E(kin)=805.997 temperature=1005.195 | | Etotal =924.615 grad(E)=100.188 E(BOND)=272.733 E(ANGL)=484.895 | | E(IMPR)=92.048 E(VDW )=14.280 E(CDIH)=38.576 E(NOE )=22.085 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1740.745 E(kin)=787.711 temperature=982.390 | | Etotal =953.034 grad(E)=105.174 E(BOND)=312.302 E(ANGL)=460.094 | | E(IMPR)=102.402 E(VDW )=15.526 E(CDIH)=48.277 E(NOE )=14.434 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1724.590 E(kin)=804.046 temperature=1002.762 | | Etotal =920.544 grad(E)=101.233 E(BOND)=311.496 E(ANGL)=450.303 | | E(IMPR)=94.431 E(VDW )=16.182 E(CDIH)=34.673 E(NOE )=13.460 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1715.572 E(kin)=814.312 temperature=1015.565 | | Etotal =901.260 grad(E)=101.927 E(BOND)=326.812 E(ANGL)=418.405 | | E(IMPR)=89.633 E(VDW )=15.939 E(CDIH)=33.139 E(NOE )=17.330 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1712.826 E(kin)=795.763 temperature=992.432 | | Etotal =917.063 grad(E)=104.310 E(BOND)=328.861 E(ANGL)=431.886 | | E(IMPR)=97.141 E(VDW )=15.024 E(CDIH)=24.934 E(NOE )=19.216 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1716.269 E(kin)=828.064 temperature=1032.716 | | Etotal =888.205 grad(E)=99.673 E(BOND)=296.265 E(ANGL)=428.716 | | E(IMPR)=105.136 E(VDW )=15.274 E(CDIH)=24.423 E(NOE )=18.391 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1730.240 E(kin)=786.491 temperature=980.868 | | Etotal =943.749 grad(E)=103.272 E(BOND)=383.266 E(ANGL)=397.441 | | E(IMPR)=95.101 E(VDW )=15.108 E(CDIH)=32.418 E(NOE )=20.415 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1728.539 E(kin)=810.943 temperature=1011.363 | | Etotal =917.596 grad(E)=99.441 E(BOND)=311.056 E(ANGL)=439.069 | | E(IMPR)=100.219 E(VDW )=14.151 E(CDIH)=26.974 E(NOE )=26.127 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1703.863 E(kin)=781.176 temperature=974.239 | | Etotal =922.688 grad(E)=98.607 E(BOND)=336.171 E(ANGL)=437.142 | | E(IMPR)=83.111 E(VDW )=12.960 E(CDIH)=26.496 E(NOE )=26.807 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1721.233 E(kin)=822.495 temperature=1025.770 | | Etotal =898.738 grad(E)=100.433 E(BOND)=316.603 E(ANGL)=399.764 | | E(IMPR)=109.548 E(VDW )=12.067 E(CDIH)=29.766 E(NOE )=30.990 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1734.688 E(kin)=794.554 temperature=990.924 | | Etotal =940.134 grad(E)=101.782 E(BOND)=341.398 E(ANGL)=424.790 | | E(IMPR)=104.041 E(VDW )=13.663 E(CDIH)=34.113 E(NOE )=22.130 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1739.799 E(kin)=802.443 temperature=1000.763 | | Etotal =937.356 grad(E)=105.025 E(BOND)=336.423 E(ANGL)=422.720 | | E(IMPR)=113.467 E(VDW )=14.346 E(CDIH)=32.095 E(NOE )=18.305 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1711.476 E(kin)=813.846 temperature=1014.984 | | Etotal =897.630 grad(E)=97.644 E(BOND)=296.148 E(ANGL)=404.600 | | E(IMPR)=122.141 E(VDW )=15.364 E(CDIH)=36.322 E(NOE )=23.053 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1725.640 E(kin)=789.377 temperature=984.468 | | Etotal =936.263 grad(E)=103.567 E(BOND)=351.583 E(ANGL)=406.084 | | E(IMPR)=107.891 E(VDW )=15.252 E(CDIH)=30.884 E(NOE )=24.571 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1704.525 E(kin)=821.830 temperature=1024.941 | | Etotal =882.694 grad(E)=100.329 E(BOND)=325.175 E(ANGL)=399.559 | | E(IMPR)=98.916 E(VDW )=16.688 E(CDIH)=30.043 E(NOE )=12.313 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1692.773 E(kin)=821.116 temperature=1024.051 | | Etotal =871.657 grad(E)=94.725 E(BOND)=281.490 E(ANGL)=390.001 | | E(IMPR)=126.817 E(VDW )=17.459 E(CDIH)=34.243 E(NOE )=21.646 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1720.381 E(kin)=797.616 temperature=994.742 | | Etotal =922.765 grad(E)=105.782 E(BOND)=332.979 E(ANGL)=431.244 | | E(IMPR)=100.444 E(VDW )=18.908 E(CDIH)=28.224 E(NOE )=10.965 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1710.344 E(kin)=793.368 temperature=989.444 | | Etotal =916.976 grad(E)=103.049 E(BOND)=291.181 E(ANGL)=442.895 | | E(IMPR)=112.918 E(VDW )=18.951 E(CDIH)=30.442 E(NOE )=20.588 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1712.731 E(kin)=795.705 temperature=992.359 | | Etotal =917.027 grad(E)=101.974 E(BOND)=303.814 E(ANGL)=456.579 | | E(IMPR)=84.939 E(VDW )=18.589 E(CDIH)=29.860 E(NOE )=23.246 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1702.667 E(kin)=870.498 temperature=1085.637 | | Etotal =832.169 grad(E)=93.593 E(BOND)=288.986 E(ANGL)=373.812 | | E(IMPR)=98.643 E(VDW )=18.478 E(CDIH)=28.211 E(NOE )=24.039 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1726.843 E(kin)=819.170 temperature=1021.624 | | Etotal =907.673 grad(E)=100.394 E(BOND)=300.566 E(ANGL)=437.548 | | E(IMPR)=104.500 E(VDW )=17.024 E(CDIH)=35.295 E(NOE )=12.739 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1726.432 E(kin)=801.339 temperature=999.385 | | Etotal =925.093 grad(E)=106.942 E(BOND)=313.933 E(ANGL)=403.751 | | E(IMPR)=134.563 E(VDW )=16.107 E(CDIH)=35.242 E(NOE )=21.496 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1719.363 E(kin)=762.676 temperature=951.167 | | Etotal =956.687 grad(E)=102.476 E(BOND)=318.233 E(ANGL)=444.459 | | E(IMPR)=117.982 E(VDW )=15.686 E(CDIH)=33.310 E(NOE )=27.016 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1732.149 E(kin)=800.555 temperature=998.408 | | Etotal =931.594 grad(E)=101.850 E(BOND)=293.764 E(ANGL)=442.332 | | E(IMPR)=130.756 E(VDW )=17.039 E(CDIH)=33.176 E(NOE )=14.527 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1753.290 E(kin)=800.762 temperature=998.666 | | Etotal =952.528 grad(E)=107.510 E(BOND)=314.517 E(ANGL)=428.578 | | E(IMPR)=136.157 E(VDW )=17.839 E(CDIH)=32.137 E(NOE )=23.300 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1732.623 E(kin)=802.362 temperature=1000.662 | | Etotal =930.261 grad(E)=105.192 E(BOND)=283.404 E(ANGL)=436.965 | | E(IMPR)=124.281 E(VDW )=16.652 E(CDIH)=40.499 E(NOE )=28.459 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1756.491 E(kin)=786.852 temperature=981.318 | | Etotal =969.639 grad(E)=107.057 E(BOND)=295.693 E(ANGL)=499.563 | | E(IMPR)=103.022 E(VDW )=16.528 E(CDIH)=38.915 E(NOE )=15.919 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1717.305 E(kin)=804.621 temperature=1003.479 | | Etotal =912.684 grad(E)=100.431 E(BOND)=265.650 E(ANGL)=445.927 | | E(IMPR)=122.986 E(VDW )=16.384 E(CDIH)=38.109 E(NOE )=23.628 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1732.508 E(kin)=831.767 temperature=1037.334 | | Etotal =900.741 grad(E)=102.560 E(BOND)=304.473 E(ANGL)=412.018 | | E(IMPR)=109.011 E(VDW )=16.546 E(CDIH)=31.166 E(NOE )=27.526 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1725.408 E(kin)=794.416 temperature=990.752 | | Etotal =930.992 grad(E)=105.439 E(BOND)=319.175 E(ANGL)=422.107 | | E(IMPR)=110.332 E(VDW )=15.597 E(CDIH)=32.732 E(NOE )=31.048 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1744.165 E(kin)=811.605 temperature=1012.188 | | Etotal =932.561 grad(E)=105.035 E(BOND)=318.430 E(ANGL)=423.400 | | E(IMPR)=116.939 E(VDW )=15.725 E(CDIH)=33.437 E(NOE )=24.629 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1712.580 E(kin)=776.566 temperature=968.491 | | Etotal =936.014 grad(E)=105.078 E(BOND)=322.006 E(ANGL)=429.163 | | E(IMPR)=119.604 E(VDW )=16.930 E(CDIH)=29.307 E(NOE )=19.004 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1727.564 E(kin)=777.614 temperature=969.797 | | Etotal =949.950 grad(E)=104.926 E(BOND)=302.879 E(ANGL)=475.799 | | E(IMPR)=98.248 E(VDW )=16.206 E(CDIH)=31.223 E(NOE )=25.595 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1719.881 E(kin)=777.584 temperature=969.759 | | Etotal =942.297 grad(E)=102.729 E(BOND)=333.378 E(ANGL)=442.002 | | E(IMPR)=98.670 E(VDW )=17.064 E(CDIH)=32.206 E(NOE )=18.977 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1733.044 E(kin)=798.629 temperature=996.006 | | Etotal =934.415 grad(E)=100.044 E(BOND)=310.687 E(ANGL)=436.617 | | E(IMPR)=104.533 E(VDW )=17.461 E(CDIH)=34.702 E(NOE )=30.415 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1743.940 E(kin)=749.269 temperature=934.447 | | Etotal =994.671 grad(E)=104.928 E(BOND)=359.397 E(ANGL)=444.182 | | E(IMPR)=123.433 E(VDW )=18.924 E(CDIH)=32.929 E(NOE )=15.806 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1740.163 E(kin)=794.882 temperature=991.333 | | Etotal =945.281 grad(E)=100.418 E(BOND)=269.937 E(ANGL)=484.801 | | E(IMPR)=121.550 E(VDW )=18.763 E(CDIH)=33.886 E(NOE )=16.343 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1729.561 E(kin)=810.402 temperature=1010.688 | | Etotal =919.159 grad(E)=101.996 E(BOND)=299.285 E(ANGL)=437.491 | | E(IMPR)=104.164 E(VDW )=18.679 E(CDIH)=37.344 E(NOE )=22.196 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1716.708 E(kin)=795.661 temperature=992.305 | | Etotal =921.046 grad(E)=101.733 E(BOND)=312.810 E(ANGL)=432.787 | | E(IMPR)=107.932 E(VDW )=19.084 E(CDIH)=29.360 E(NOE )=19.074 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1726.200 E(kin)=854.209 temperature=1065.322 | | Etotal =871.991 grad(E)=100.823 E(BOND)=271.099 E(ANGL)=410.283 | | E(IMPR)=112.463 E(VDW )=20.326 E(CDIH)=36.226 E(NOE )=21.595 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1751.083 E(kin)=773.485 temperature=964.647 | | Etotal =977.598 grad(E)=103.694 E(BOND)=304.017 E(ANGL)=465.344 | | E(IMPR)=127.173 E(VDW )=20.134 E(CDIH)=35.803 E(NOE )=25.128 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1746.581 E(kin)=790.583 temperature=985.971 | | Etotal =955.998 grad(E)=103.035 E(BOND)=326.882 E(ANGL)=450.562 | | E(IMPR)=106.636 E(VDW )=19.298 E(CDIH)=33.208 E(NOE )=19.411 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1733.779 E(kin)=817.390 temperature=1019.404 | | Etotal =916.389 grad(E)=98.314 E(BOND)=291.618 E(ANGL)=427.680 | | E(IMPR)=113.270 E(VDW )=18.029 E(CDIH)=39.435 E(NOE )=26.356 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1765.064 E(kin)=835.166 temperature=1041.573 | | Etotal =929.898 grad(E)=101.306 E(BOND)=320.445 E(ANGL)=425.468 | | E(IMPR)=103.758 E(VDW )=18.073 E(CDIH)=34.032 E(NOE )=28.122 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1739.142 E(kin)=796.192 temperature=992.967 | | Etotal =942.950 grad(E)=104.668 E(BOND)=321.401 E(ANGL)=410.253 | | E(IMPR)=133.246 E(VDW )=15.800 E(CDIH)=37.345 E(NOE )=24.905 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1723.471 E(kin)=797.756 temperature=994.918 | | Etotal =925.714 grad(E)=105.831 E(BOND)=306.731 E(ANGL)=434.408 | | E(IMPR)=105.936 E(VDW )=16.133 E(CDIH)=40.352 E(NOE )=22.155 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1739.896 E(kin)=792.664 temperature=988.567 | | Etotal =947.232 grad(E)=105.205 E(BOND)=308.253 E(ANGL)=429.887 | | E(IMPR)=132.623 E(VDW )=15.993 E(CDIH)=35.893 E(NOE )=24.581 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1710.587 E(kin)=845.783 temperature=1054.814 | | Etotal =864.804 grad(E)=96.395 E(BOND)=302.841 E(ANGL)=377.351 | | E(IMPR)=115.837 E(VDW )=14.704 E(CDIH)=33.972 E(NOE )=20.099 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1716.076 E(kin)=848.602 temperature=1058.329 | | Etotal =867.475 grad(E)=97.797 E(BOND)=252.119 E(ANGL)=440.372 | | E(IMPR)=107.856 E(VDW )=15.188 E(CDIH)=39.536 E(NOE )=12.404 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1731.390 E(kin)=802.786 temperature=1001.191 | | Etotal =928.604 grad(E)=104.427 E(BOND)=355.507 E(ANGL)=398.291 | | E(IMPR)=103.680 E(VDW )=15.267 E(CDIH)=36.676 E(NOE )=19.182 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1739.233 E(kin)=819.923 temperature=1022.562 | | Etotal =919.311 grad(E)=101.772 E(BOND)=290.237 E(ANGL)=459.329 | | E(IMPR)=106.956 E(VDW )=16.047 E(CDIH)=31.343 E(NOE )=15.397 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1756.747 E(kin)=789.750 temperature=984.933 | | Etotal =966.997 grad(E)=106.226 E(BOND)=323.573 E(ANGL)=466.185 | | E(IMPR)=99.397 E(VDW )=16.183 E(CDIH)=30.815 E(NOE )=30.843 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1723.079 E(kin)=833.728 temperature=1039.779 | | Etotal =889.351 grad(E)=104.146 E(BOND)=268.628 E(ANGL)=443.611 | | E(IMPR)=114.199 E(VDW )=16.276 E(CDIH)=28.541 E(NOE )=18.095 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1729.215 E(kin)=806.840 temperature=1006.246 | | Etotal =922.375 grad(E)=105.673 E(BOND)=307.050 E(ANGL)=396.637 | | E(IMPR)=146.344 E(VDW )=16.391 E(CDIH)=31.910 E(NOE )=24.043 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1745.993 E(kin)=788.757 temperature=983.694 | | Etotal =957.236 grad(E)=104.957 E(BOND)=315.749 E(ANGL)=451.444 | | E(IMPR)=117.275 E(VDW )=17.200 E(CDIH)=30.871 E(NOE )=24.697 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1732.203 E(kin)=745.042 temperature=929.175 | | Etotal =987.161 grad(E)=108.665 E(BOND)=336.561 E(ANGL)=469.735 | | E(IMPR)=117.364 E(VDW )=15.391 E(CDIH)=28.401 E(NOE )=19.709 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1769.042 E(kin)=731.982 temperature=912.887 | | Etotal =1037.060 grad(E)=113.912 E(BOND)=341.856 E(ANGL)=492.376 | | E(IMPR)=129.412 E(VDW )=17.423 E(CDIH)=25.156 E(NOE )=30.837 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1740.034 E(kin)=852.582 temperature=1063.293 | | Etotal =887.452 grad(E)=100.536 E(BOND)=276.269 E(ANGL)=436.494 | | E(IMPR)=102.569 E(VDW )=17.920 E(CDIH)=30.012 E(NOE )=24.188 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1756.203 E(kin)=783.323 temperature=976.917 | | Etotal =972.880 grad(E)=108.193 E(BOND)=331.829 E(ANGL)=430.388 | | E(IMPR)=139.511 E(VDW )=20.561 E(CDIH)=30.477 E(NOE )=20.114 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1777.161 E(kin)=814.817 temperature=1016.195 | | Etotal =962.344 grad(E)=108.071 E(BOND)=334.552 E(ANGL)=434.327 | | E(IMPR)=118.921 E(VDW )=20.534 E(CDIH)=29.062 E(NOE )=24.947 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1763.755 E(kin)=824.848 temperature=1028.704 | | Etotal =938.907 grad(E)=107.867 E(BOND)=329.614 E(ANGL)=427.501 | | E(IMPR)=104.032 E(VDW )=20.717 E(CDIH)=28.395 E(NOE )=28.649 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1743.034 E(kin)=774.062 temperature=965.367 | | Etotal =968.973 grad(E)=102.081 E(BOND)=314.239 E(ANGL)=454.539 | | E(IMPR)=121.821 E(VDW )=23.035 E(CDIH)=28.960 E(NOE )=26.378 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1763.589 E(kin)=768.555 temperature=958.499 | | Etotal =995.034 grad(E)=106.636 E(BOND)=320.950 E(ANGL)=481.566 | | E(IMPR)=117.758 E(VDW )=22.897 E(CDIH)=28.620 E(NOE )=23.243 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1718.672 E(kin)=796.828 temperature=993.760 | | Etotal =921.844 grad(E)=101.283 E(BOND)=298.535 E(ANGL)=429.910 | | E(IMPR)=117.895 E(VDW )=20.499 E(CDIH)=25.077 E(NOE )=29.928 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1744.344 E(kin)=815.877 temperature=1017.516 | | Etotal =928.467 grad(E)=105.087 E(BOND)=320.112 E(ANGL)=433.853 | | E(IMPR)=112.850 E(VDW )=18.751 E(CDIH)=22.861 E(NOE )=20.040 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1740.522 E(kin)=768.199 temperature=958.055 | | Etotal =972.324 grad(E)=108.161 E(BOND)=309.604 E(ANGL)=477.745 | | E(IMPR)=117.978 E(VDW )=18.566 E(CDIH)=23.913 E(NOE )=24.517 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1736.500 E(kin)=824.970 temperature=1028.857 | | Etotal =911.530 grad(E)=103.634 E(BOND)=275.178 E(ANGL)=444.737 | | E(IMPR)=113.274 E(VDW )=21.084 E(CDIH)=30.457 E(NOE )=26.800 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1724.860 E(kin)=796.788 temperature=993.710 | | Etotal =928.072 grad(E)=100.369 E(BOND)=297.006 E(ANGL)=460.189 | | E(IMPR)=104.051 E(VDW )=21.336 E(CDIH)=35.593 E(NOE )=9.896 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1769.463 E(kin)=764.031 temperature=952.857 | | Etotal =1005.433 grad(E)=107.178 E(BOND)=344.865 E(ANGL)=468.385 | | E(IMPR)=112.685 E(VDW )=21.447 E(CDIH)=43.702 E(NOE )=14.350 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1737.614 E(kin)=816.712 temperature=1018.558 | | Etotal =920.902 grad(E)=101.396 E(BOND)=276.553 E(ANGL)=462.634 | | E(IMPR)=102.417 E(VDW )=19.516 E(CDIH)=37.733 E(NOE )=22.049 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1741.000 E(kin)=766.061 temperature=955.389 | | Etotal =974.938 grad(E)=105.631 E(BOND)=290.033 E(ANGL)=496.865 | | E(IMPR)=124.826 E(VDW )=19.381 E(CDIH)=34.042 E(NOE )=9.792 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1729.236 E(kin)=779.433 temperature=972.066 | | Etotal =949.803 grad(E)=104.515 E(BOND)=373.337 E(ANGL)=411.472 | | E(IMPR)=99.187 E(VDW )=18.873 E(CDIH)=32.623 E(NOE )=14.311 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1745.241 E(kin)=791.074 temperature=986.583 | | Etotal =954.167 grad(E)=108.053 E(BOND)=309.283 E(ANGL)=437.026 | | E(IMPR)=138.241 E(VDW )=20.827 E(CDIH)=26.807 E(NOE )=21.984 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1768.813 E(kin)=782.533 temperature=975.932 | | Etotal =986.281 grad(E)=110.458 E(BOND)=358.826 E(ANGL)=451.656 | | E(IMPR)=95.990 E(VDW )=21.080 E(CDIH)=42.588 E(NOE )=16.140 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1762.954 E(kin)=798.049 temperature=995.283 | | Etotal =964.905 grad(E)=104.337 E(BOND)=314.312 E(ANGL)=459.800 | | E(IMPR)=113.164 E(VDW )=21.821 E(CDIH)=44.135 E(NOE )=11.674 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1733.418 E(kin)=803.621 temperature=1002.232 | | Etotal =929.797 grad(E)=101.542 E(BOND)=297.803 E(ANGL)=449.841 | | E(IMPR)=108.819 E(VDW )=21.442 E(CDIH)=42.087 E(NOE )=9.805 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1732.113 E(kin)=846.875 temperature=1056.175 | | Etotal =885.238 grad(E)=103.285 E(BOND)=233.972 E(ANGL)=460.228 | | E(IMPR)=118.414 E(VDW )=21.878 E(CDIH)=30.905 E(NOE )=19.841 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1731.486 E(kin)=787.952 temperature=982.690 | | Etotal =943.535 grad(E)=106.304 E(BOND)=347.558 E(ANGL)=418.604 | | E(IMPR)=109.031 E(VDW )=21.408 E(CDIH)=32.275 E(NOE )=14.659 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1744.925 E(kin)=814.610 temperature=1015.937 | | Etotal =930.315 grad(E)=105.496 E(BOND)=277.369 E(ANGL)=474.886 | | E(IMPR)=103.328 E(VDW )=21.489 E(CDIH)=38.052 E(NOE )=15.191 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1746.330 E(kin)=830.620 temperature=1035.903 | | Etotal =915.710 grad(E)=102.257 E(BOND)=296.989 E(ANGL)=431.394 | | E(IMPR)=107.374 E(VDW )=21.832 E(CDIH)=39.121 E(NOE )=18.999 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1765.470 E(kin)=752.516 temperature=938.496 | | Etotal =1012.954 grad(E)=108.109 E(BOND)=368.354 E(ANGL)=445.928 | | E(IMPR)=114.317 E(VDW )=21.462 E(CDIH)=41.568 E(NOE )=21.326 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1753.062 E(kin)=801.517 temperature=999.608 | | Etotal =951.545 grad(E)=106.165 E(BOND)=317.808 E(ANGL)=446.831 | | E(IMPR)=110.203 E(VDW )=22.091 E(CDIH)=34.800 E(NOE )=19.811 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1756.198 E(kin)=795.713 temperature=992.369 | | Etotal =960.485 grad(E)=103.373 E(BOND)=340.291 E(ANGL)=454.985 | | E(IMPR)=103.923 E(VDW )=22.071 E(CDIH)=22.907 E(NOE )=16.308 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1742.292 E(kin)=791.234 temperature=986.783 | | Etotal =951.058 grad(E)=106.230 E(BOND)=301.609 E(ANGL)=478.679 | | E(IMPR)=94.606 E(VDW )=21.094 E(CDIH)=27.424 E(NOE )=27.647 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1738.503 E(kin)=818.824 temperature=1021.192 | | Etotal =919.680 grad(E)=102.581 E(BOND)=314.711 E(ANGL)=433.584 | | E(IMPR)=96.876 E(VDW )=19.103 E(CDIH)=28.540 E(NOE )=26.867 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1756.269 E(kin)=827.042 temperature=1031.441 | | Etotal =929.226 grad(E)=103.005 E(BOND)=318.320 E(ANGL)=432.973 | | E(IMPR)=101.332 E(VDW )=18.604 E(CDIH)=30.381 E(NOE )=27.616 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1742.626 E(kin)=840.642 temperature=1048.402 | | Etotal =901.984 grad(E)=104.303 E(BOND)=310.907 E(ANGL)=415.923 | | E(IMPR)=103.889 E(VDW )=17.468 E(CDIH)=31.351 E(NOE )=22.447 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1723.189 E(kin)=790.466 temperature=985.826 | | Etotal =932.723 grad(E)=104.451 E(BOND)=325.704 E(ANGL)=428.465 | | E(IMPR)=115.721 E(VDW )=18.667 E(CDIH)=26.177 E(NOE )=17.989 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1741.066 E(kin)=769.645 temperature=959.859 | | Etotal =971.420 grad(E)=110.531 E(BOND)=373.008 E(ANGL)=436.295 | | E(IMPR)=97.613 E(VDW )=16.747 E(CDIH)=30.182 E(NOE )=17.576 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2932.160 E(kin)=762.765 temperature=951.279 | | Etotal =2169.395 grad(E)=127.600 E(BOND)=337.045 E(ANGL)=472.986 | | E(IMPR)=90.123 E(VDW )=10.466 E(CDIH)=1237.376 E(NOE )=21.398 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1587.952 E(kin)=725.130 temperature=904.343 | | Etotal =862.822 grad(E)=83.677 E(BOND)=218.458 E(ANGL)=369.646 | | E(IMPR)=104.638 E(VDW )=10.410 E(CDIH)=45.826 E(NOE )=113.845 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.951940 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1591.464 E(kin)=725.130 temperature=904.343 | | Etotal =866.333 grad(E)=83.678 E(BOND)=218.458 E(ANGL)=369.646 | | E(IMPR)=104.638 E(VDW )=13.921 E(CDIH)=45.826 E(NOE )=113.845 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1555.355 E(kin)=730.352 temperature=910.855 | | Etotal =825.002 grad(E)=78.850 E(BOND)=204.365 E(ANGL)=390.070 | | E(IMPR)=71.423 E(VDW )=14.575 E(CDIH)=80.757 E(NOE )=63.812 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01206 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1560.166 E(kin)=730.352 temperature=910.855 | | Etotal =829.814 grad(E)=78.850 E(BOND)=204.365 E(ANGL)=390.070 | | E(IMPR)=71.423 E(VDW )=19.386 E(CDIH)=80.757 E(NOE )=63.812 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1461.755 E(kin)=654.980 temperature=816.854 | | Etotal =806.775 grad(E)=82.457 E(BOND)=255.903 E(ANGL)=344.238 | | E(IMPR)=96.657 E(VDW )=25.839 E(CDIH)=16.772 E(NOE )=67.366 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961005 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1470.636 E(kin)=654.980 temperature=816.854 | | Etotal =815.657 grad(E)=82.462 E(BOND)=255.903 E(ANGL)=344.238 | | E(IMPR)=96.657 E(VDW )=34.721 E(CDIH)=16.772 E(NOE )=67.366 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1389.547 E(kin)=682.089 temperature=850.664 | | Etotal =707.457 grad(E)=79.094 E(BOND)=191.521 E(ANGL)=339.842 | | E(IMPR)=71.162 E(VDW )=31.890 E(CDIH)=31.459 E(NOE )=41.583 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06333 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1400.550 E(kin)=682.089 temperature=850.664 | | Etotal =718.460 grad(E)=79.097 E(BOND)=191.521 E(ANGL)=339.842 | | E(IMPR)=71.162 E(VDW )=42.893 E(CDIH)=31.459 E(NOE )=41.583 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1316.065 E(kin)=581.841 temperature=725.640 | | Etotal =734.224 grad(E)=78.796 E(BOND)=191.560 E(ANGL)=326.305 | | E(IMPR)=83.175 E(VDW )=36.463 E(CDIH)=25.929 E(NOE )=70.791 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967520 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1328.477 E(kin)=581.841 temperature=725.640 | | Etotal =746.636 grad(E)=78.800 E(BOND)=191.560 E(ANGL)=326.305 | | E(IMPR)=83.175 E(VDW )=48.875 E(CDIH)=25.929 E(NOE )=70.791 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1243.920 E(kin)=564.799 temperature=704.386 | | Etotal =679.121 grad(E)=81.486 E(BOND)=205.232 E(ANGL)=273.843 | | E(IMPR)=97.777 E(VDW )=21.742 E(CDIH)=9.730 E(NOE )=70.797 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00627 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1250.267 E(kin)=564.799 temperature=704.386 | | Etotal =685.468 grad(E)=81.483 E(BOND)=205.232 E(ANGL)=273.843 | | E(IMPR)=97.777 E(VDW )=28.089 E(CDIH)=9.730 E(NOE )=70.797 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1136.978 E(kin)=544.924 temperature=679.599 | | Etotal =592.054 grad(E)=73.055 E(BOND)=190.009 E(ANGL)=234.677 | | E(IMPR)=62.923 E(VDW )=26.888 E(CDIH)=14.618 E(NOE )=62.940 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04554 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1144.887 E(kin)=544.924 temperature=679.599 | | Etotal =599.963 grad(E)=73.058 E(BOND)=190.009 E(ANGL)=234.677 | | E(IMPR)=62.923 E(VDW )=34.796 E(CDIH)=14.618 E(NOE )=62.940 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1108.917 E(kin)=471.371 temperature=587.868 | | Etotal =637.546 grad(E)=73.187 E(BOND)=172.577 E(ANGL)=282.620 | | E(IMPR)=68.864 E(VDW )=44.057 E(CDIH)=41.430 E(NOE )=27.999 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979780 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1121.967 E(kin)=471.371 temperature=587.868 | | Etotal =650.596 grad(E)=73.204 E(BOND)=172.577 E(ANGL)=282.620 | | E(IMPR)=68.864 E(VDW )=57.107 E(CDIH)=41.430 E(NOE )=27.999 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=989.739 E(kin)=448.668 temperature=559.554 | | Etotal =541.071 grad(E)=68.415 E(BOND)=139.587 E(ANGL)=244.087 | | E(IMPR)=54.784 E(VDW )=26.185 E(CDIH)=17.135 E(NOE )=59.294 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01737 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=996.151 E(kin)=448.668 temperature=559.554 | | Etotal =547.483 grad(E)=68.427 E(BOND)=139.587 E(ANGL)=244.087 | | E(IMPR)=54.784 E(VDW )=32.597 E(CDIH)=17.135 E(NOE )=59.294 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=928.177 E(kin)=414.294 temperature=516.685 | | Etotal =513.882 grad(E)=66.833 E(BOND)=133.343 E(ANGL)=210.309 | | E(IMPR)=51.503 E(VDW )=29.705 E(CDIH)=37.506 E(NOE )=51.515 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03337 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=934.920 E(kin)=414.294 temperature=516.685 | | Etotal =520.625 grad(E)=66.847 E(BOND)=133.343 E(ANGL)=210.309 | | E(IMPR)=51.503 E(VDW )=36.449 E(CDIH)=37.506 E(NOE )=51.515 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=855.302 E(kin)=359.067 temperature=447.809 | | Etotal =496.235 grad(E)=68.065 E(BOND)=127.837 E(ANGL)=197.923 | | E(IMPR)=57.241 E(VDW )=32.187 E(CDIH)=16.569 E(NOE )=64.478 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995130 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=861.913 E(kin)=359.067 temperature=447.809 | | Etotal =502.846 grad(E)=68.076 E(BOND)=127.837 E(ANGL)=197.923 | | E(IMPR)=57.241 E(VDW )=38.798 E(CDIH)=16.569 E(NOE )=64.478 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=760.262 E(kin)=319.190 temperature=398.077 | | Etotal =441.072 grad(E)=61.630 E(BOND)=111.867 E(ANGL)=189.690 | | E(IMPR)=50.914 E(VDW )=21.259 E(CDIH)=28.525 E(NOE )=38.817 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995191 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=762.859 E(kin)=319.190 temperature=398.077 | | Etotal =443.669 grad(E)=61.633 E(BOND)=111.867 E(ANGL)=189.690 | | E(IMPR)=50.914 E(VDW )=23.856 E(CDIH)=28.525 E(NOE )=38.817 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=703.937 E(kin)=259.396 temperature=323.505 | | Etotal =444.541 grad(E)=64.392 E(BOND)=118.167 E(ANGL)=166.750 | | E(IMPR)=57.576 E(VDW )=26.678 E(CDIH)=17.857 E(NOE )=57.513 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.924299 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=707.951 E(kin)=259.396 temperature=323.505 | | Etotal =448.555 grad(E)=64.387 E(BOND)=118.167 E(ANGL)=166.750 | | E(IMPR)=57.576 E(VDW )=30.692 E(CDIH)=17.857 E(NOE )=57.513 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=599.998 E(kin)=232.830 temperature=290.373 | | Etotal =367.168 grad(E)=55.382 E(BOND)=93.230 E(ANGL)=146.714 | | E(IMPR)=35.546 E(VDW )=18.933 E(CDIH)=14.603 E(NOE )=58.143 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967909 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=601.103 E(kin)=232.830 temperature=290.373 | | Etotal =368.273 grad(E)=55.385 E(BOND)=93.230 E(ANGL)=146.714 | | E(IMPR)=35.546 E(VDW )=20.038 E(CDIH)=14.603 E(NOE )=58.143 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=524.377 E(kin)=194.915 temperature=243.088 | | Etotal =329.461 grad(E)=55.452 E(BOND)=67.931 E(ANGL)=132.291 | | E(IMPR)=40.693 E(VDW )=13.217 E(CDIH)=9.322 E(NOE )=66.009 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972351 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=524.416 E(kin)=194.915 temperature=243.088 | | Etotal =329.500 grad(E)=55.473 E(BOND)=67.931 E(ANGL)=132.291 | | E(IMPR)=40.693 E(VDW )=13.256 E(CDIH)=9.322 E(NOE )=66.009 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=432.503 E(kin)=159.614 temperature=199.061 | | Etotal =272.890 grad(E)=48.624 E(BOND)=59.971 E(ANGL)=94.598 | | E(IMPR)=28.978 E(VDW )=12.587 E(CDIH)=14.648 E(NOE )=62.106 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995307 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.157 E(kin)=159.614 temperature=199.061 | | Etotal =272.543 grad(E)=48.705 E(BOND)=59.971 E(ANGL)=94.598 | | E(IMPR)=28.978 E(VDW )=12.241 E(CDIH)=14.648 E(NOE )=62.106 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=348.409 E(kin)=116.648 temperature=145.477 | | Etotal =231.761 grad(E)=44.415 E(BOND)=50.259 E(ANGL)=73.821 | | E(IMPR)=24.719 E(VDW )=8.216 E(CDIH)=11.441 E(NOE )=63.306 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969847 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=347.174 E(kin)=116.648 temperature=145.477 | | Etotal =230.526 grad(E)=44.447 E(BOND)=50.259 E(ANGL)=73.821 | | E(IMPR)=24.719 E(VDW )=6.981 E(CDIH)=11.441 E(NOE )=63.306 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.625 E(kin)=82.200 temperature=102.515 | | Etotal =178.425 grad(E)=35.184 E(BOND)=30.204 E(ANGL)=57.551 | | E(IMPR)=16.575 E(VDW )=3.294 E(CDIH)=13.172 E(NOE )=57.628 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02515 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =129.709 grad(E)=3.570 E(BOND)=5.289 E(ANGL)=23.786 | | E(IMPR)=4.074 E(VDW )=29.230 E(CDIH)=11.404 E(NOE )=55.925 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =125.128 grad(E)=2.638 E(BOND)=4.388 E(ANGL)=23.514 | | E(IMPR)=3.787 E(VDW )=26.282 E(CDIH)=11.243 E(NOE )=55.914 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =122.856 grad(E)=1.412 E(BOND)=4.380 E(ANGL)=22.824 | | E(IMPR)=3.270 E(VDW )=24.736 E(CDIH)=11.461 E(NOE )=56.185 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =120.693 grad(E)=1.503 E(BOND)=4.536 E(ANGL)=22.529 | | E(IMPR)=3.030 E(VDW )=22.514 E(CDIH)=11.922 E(NOE )=56.163 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.914 grad(E)=1.273 E(BOND)=4.356 E(ANGL)=20.931 | | E(IMPR)=2.910 E(VDW )=21.087 E(CDIH)=12.756 E(NOE )=56.874 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =117.613 grad(E)=1.348 E(BOND)=4.296 E(ANGL)=20.328 | | E(IMPR)=2.796 E(VDW )=20.991 E(CDIH)=13.060 E(NOE )=56.143 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =116.888 grad(E)=0.789 E(BOND)=4.214 E(ANGL)=20.141 | | E(IMPR)=2.661 E(VDW )=20.946 E(CDIH)=12.771 E(NOE )=56.156 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =116.292 grad(E)=0.704 E(BOND)=3.960 E(ANGL)=20.021 | | E(IMPR)=2.743 E(VDW )=20.188 E(CDIH)=12.462 E(NOE )=56.919 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =115.720 grad(E)=1.076 E(BOND)=4.034 E(ANGL)=19.810 | | E(IMPR)=2.864 E(VDW )=19.707 E(CDIH)=12.765 E(NOE )=56.539 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =114.782 grad(E)=0.773 E(BOND)=3.793 E(ANGL)=20.290 | | E(IMPR)=2.995 E(VDW )=18.611 E(CDIH)=13.113 E(NOE )=55.980 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =114.161 grad(E)=0.913 E(BOND)=3.929 E(ANGL)=20.020 | | E(IMPR)=2.985 E(VDW )=18.230 E(CDIH)=12.762 E(NOE )=56.235 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =113.338 grad(E)=0.805 E(BOND)=4.110 E(ANGL)=19.963 | | E(IMPR)=3.122 E(VDW )=17.865 E(CDIH)=12.421 E(NOE )=55.859 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =112.834 grad(E)=0.658 E(BOND)=3.866 E(ANGL)=20.243 | | E(IMPR)=3.044 E(VDW )=17.466 E(CDIH)=12.188 E(NOE )=56.028 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =112.571 grad(E)=0.430 E(BOND)=3.756 E(ANGL)=20.153 | | E(IMPR)=2.941 E(VDW )=17.411 E(CDIH)=12.016 E(NOE )=56.293 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =112.359 grad(E)=0.453 E(BOND)=3.821 E(ANGL)=20.006 | | E(IMPR)=2.917 E(VDW )=17.138 E(CDIH)=12.270 E(NOE )=56.207 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =112.179 grad(E)=0.552 E(BOND)=3.776 E(ANGL)=19.781 | | E(IMPR)=2.883 E(VDW )=17.105 E(CDIH)=12.345 E(NOE )=56.289 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.983 grad(E)=0.539 E(BOND)=3.885 E(ANGL)=19.557 | | E(IMPR)=2.833 E(VDW )=17.106 E(CDIH)=12.201 E(NOE )=56.401 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =111.747 grad(E)=0.604 E(BOND)=4.185 E(ANGL)=19.252 | | E(IMPR)=2.875 E(VDW )=17.093 E(CDIH)=12.255 E(NOE )=56.087 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =111.584 grad(E)=0.564 E(BOND)=4.108 E(ANGL)=19.218 | | E(IMPR)=2.811 E(VDW )=16.853 E(CDIH)=12.219 E(NOE )=56.374 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =111.290 grad(E)=0.499 E(BOND)=3.759 E(ANGL)=19.632 | | E(IMPR)=2.791 E(VDW )=16.407 E(CDIH)=12.119 E(NOE )=56.582 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =111.019 grad(E)=0.585 E(BOND)=3.679 E(ANGL)=19.559 | | E(IMPR)=2.871 E(VDW )=16.245 E(CDIH)=12.080 E(NOE )=56.585 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.724 grad(E)=0.486 E(BOND)=3.701 E(ANGL)=19.443 | | E(IMPR)=2.912 E(VDW )=16.222 E(CDIH)=11.898 E(NOE )=56.547 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =110.630 grad(E)=0.258 E(BOND)=3.713 E(ANGL)=19.368 | | E(IMPR)=2.860 E(VDW )=16.166 E(CDIH)=11.855 E(NOE )=56.669 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.561 grad(E)=0.282 E(BOND)=3.737 E(ANGL)=19.518 | | E(IMPR)=2.898 E(VDW )=16.080 E(CDIH)=11.932 E(NOE )=56.396 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0001 ----------------------- | Etotal =110.463 grad(E)=0.320 E(BOND)=3.755 E(ANGL)=19.684 | | E(IMPR)=2.919 E(VDW )=15.810 E(CDIH)=12.060 E(NOE )=56.235 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.369 grad(E)=0.271 E(BOND)=3.764 E(ANGL)=19.602 | | E(IMPR)=2.950 E(VDW )=15.961 E(CDIH)=11.889 E(NOE )=56.203 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.273 grad(E)=0.448 E(BOND)=3.812 E(ANGL)=19.615 | | E(IMPR)=2.926 E(VDW )=15.995 E(CDIH)=11.771 E(NOE )=56.155 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =110.136 grad(E)=0.338 E(BOND)=3.730 E(ANGL)=19.576 | | E(IMPR)=2.964 E(VDW )=15.987 E(CDIH)=11.736 E(NOE )=56.144 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.051 grad(E)=0.278 E(BOND)=3.709 E(ANGL)=19.661 | | E(IMPR)=2.920 E(VDW )=15.918 E(CDIH)=11.565 E(NOE )=56.278 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.980 grad(E)=0.264 E(BOND)=3.573 E(ANGL)=19.586 | | E(IMPR)=2.935 E(VDW )=15.950 E(CDIH)=11.534 E(NOE )=56.401 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =109.910 grad(E)=0.268 E(BOND)=3.577 E(ANGL)=19.478 | | E(IMPR)=2.914 E(VDW )=15.877 E(CDIH)=11.566 E(NOE )=56.498 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =109.854 grad(E)=0.254 E(BOND)=3.613 E(ANGL)=19.307 | | E(IMPR)=2.936 E(VDW )=15.970 E(CDIH)=11.513 E(NOE )=56.515 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0001 ----------------------- | Etotal =109.774 grad(E)=0.255 E(BOND)=3.628 E(ANGL)=19.271 | | E(IMPR)=2.863 E(VDW )=15.932 E(CDIH)=11.425 E(NOE )=56.656 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =109.724 grad(E)=0.238 E(BOND)=3.620 E(ANGL)=19.291 | | E(IMPR)=2.898 E(VDW )=15.776 E(CDIH)=11.438 E(NOE )=56.701 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.695 grad(E)=0.188 E(BOND)=3.635 E(ANGL)=19.286 | | E(IMPR)=2.875 E(VDW )=15.797 E(CDIH)=11.486 E(NOE )=56.616 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.660 grad(E)=0.191 E(BOND)=3.592 E(ANGL)=19.417 | | E(IMPR)=2.900 E(VDW )=15.687 E(CDIH)=11.489 E(NOE )=56.576 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =109.622 grad(E)=0.186 E(BOND)=3.592 E(ANGL)=19.406 | | E(IMPR)=2.905 E(VDW )=15.586 E(CDIH)=11.476 E(NOE )=56.658 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.586 grad(E)=0.139 E(BOND)=3.623 E(ANGL)=19.438 | | E(IMPR)=2.942 E(VDW )=15.522 E(CDIH)=11.573 E(NOE )=56.487 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =109.550 grad(E)=0.232 E(BOND)=3.632 E(ANGL)=19.472 | | E(IMPR)=2.977 E(VDW )=15.459 E(CDIH)=11.754 E(NOE )=56.257 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.493 grad(E)=0.276 E(BOND)=3.641 E(ANGL)=19.548 | | E(IMPR)=2.979 E(VDW )=15.411 E(CDIH)=11.950 E(NOE )=55.964 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.083 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.083 E(NOE)= 41.637 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.829543E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.447 Energy= 0.013 C= 1.000 Equil= -70.065 Delta= -6.618 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.917 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.845 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.859 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.85881 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.365877E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.509 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.508687 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.370 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.369822 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_10.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_10.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 11.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 284196307. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.35673 -0.09012 0.19674 ang. mom. [amu A/ps] : 22472.99307 -47866.65091 70542.36067 kin. ener. [Kcal/mol] : 5.59606 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1588.316 E(kin)=808.788 temperature=1008.676 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1942.450 E(kin)=752.780 temperature=938.825 | | Etotal =1189.671 grad(E)=56.864 E(BOND)=247.915 E(ANGL)=385.649 | | E(IMPR)=114.612 E(VDW )=10.370 E(CDIH)=145.142 E(NOE )=285.982 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1861.572 E(kin)=830.183 temperature=1035.359 | | Etotal =1031.389 grad(E)=55.501 E(BOND)=241.259 E(ANGL)=333.508 | | E(IMPR)=76.061 E(VDW )=13.253 E(CDIH)=98.301 E(NOE )=269.007 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1834.610 E(kin)=807.497 temperature=1007.065 | | Etotal =1027.113 grad(E)=55.950 E(BOND)=186.794 E(ANGL)=363.824 | | E(IMPR)=122.927 E(VDW )=16.112 E(CDIH)=105.276 E(NOE )=232.180 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1763.520 E(kin)=785.985 temperature=980.237 | | Etotal =977.535 grad(E)=55.038 E(BOND)=204.919 E(ANGL)=362.987 | | E(IMPR)=90.754 E(VDW )=18.612 E(CDIH)=79.110 E(NOE )=221.152 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1705.744 E(kin)=750.042 temperature=935.411 | | Etotal =955.702 grad(E)=55.372 E(BOND)=199.006 E(ANGL)=362.979 | | E(IMPR)=113.375 E(VDW )=17.516 E(CDIH)=84.959 E(NOE )=177.866 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1678.904 E(kin)=810.534 temperature=1010.853 | | Etotal =868.370 grad(E)=52.206 E(BOND)=166.727 E(ANGL)=332.409 | | E(IMPR)=110.781 E(VDW )=18.907 E(CDIH)=80.541 E(NOE )=159.006 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1641.643 E(kin)=810.576 temperature=1010.906 | | Etotal =831.067 grad(E)=53.750 E(BOND)=166.378 E(ANGL)=327.101 | | E(IMPR)=80.786 E(VDW )=18.014 E(CDIH)=100.040 E(NOE )=138.749 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1678.332 E(kin)=802.513 temperature=1000.850 | | Etotal =875.819 grad(E)=55.339 E(BOND)=198.313 E(ANGL)=388.548 | | E(IMPR)=85.906 E(VDW )=18.614 E(CDIH)=117.554 E(NOE )=66.884 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1633.115 E(kin)=819.284 temperature=1021.765 | | Etotal =813.831 grad(E)=53.624 E(BOND)=205.722 E(ANGL)=348.919 | | E(IMPR)=90.745 E(VDW )=19.196 E(CDIH)=97.607 E(NOE )=51.642 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1564.430 E(kin)=825.442 temperature=1029.445 | | Etotal =738.988 grad(E)=52.892 E(BOND)=168.409 E(ANGL)=352.451 | | E(IMPR)=83.238 E(VDW )=17.277 E(CDIH)=48.720 E(NOE )=68.893 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1576.017 E(kin)=811.526 temperature=1012.091 | | Etotal =764.491 grad(E)=52.573 E(BOND)=179.668 E(ANGL)=354.616 | | E(IMPR)=82.875 E(VDW )=17.267 E(CDIH)=81.627 E(NOE )=48.438 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1590.639 E(kin)=787.971 temperature=982.714 | | Etotal =802.668 grad(E)=55.296 E(BOND)=215.364 E(ANGL)=352.138 | | E(IMPR)=86.279 E(VDW )=17.220 E(CDIH)=82.237 E(NOE )=49.430 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1581.466 E(kin)=830.764 temperature=1036.083 | | Etotal =750.702 grad(E)=53.092 E(BOND)=175.260 E(ANGL)=346.487 | | E(IMPR)=104.919 E(VDW )=21.897 E(CDIH)=44.038 E(NOE )=58.100 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1593.082 E(kin)=811.724 temperature=1012.338 | | Etotal =781.358 grad(E)=53.530 E(BOND)=195.788 E(ANGL)=361.141 | | E(IMPR)=105.456 E(VDW )=26.078 E(CDIH)=35.967 E(NOE )=56.929 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1488.929 E(kin)=840.844 temperature=1048.655 | | Etotal =648.085 grad(E)=48.409 E(BOND)=156.436 E(ANGL)=324.870 | | E(IMPR)=74.910 E(VDW )=26.310 E(CDIH)=42.266 E(NOE )=23.293 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1526.233 E(kin)=782.016 temperature=975.287 | | Etotal =744.217 grad(E)=52.135 E(BOND)=165.457 E(ANGL)=376.263 | | E(IMPR)=94.320 E(VDW )=27.190 E(CDIH)=42.918 E(NOE )=38.069 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1545.188 E(kin)=773.247 temperature=964.351 | | Etotal =771.941 grad(E)=53.046 E(BOND)=183.964 E(ANGL)=372.629 | | E(IMPR)=98.340 E(VDW )=26.405 E(CDIH)=67.797 E(NOE )=22.806 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1552.140 E(kin)=811.161 temperature=1011.635 | | Etotal =740.979 grad(E)=53.195 E(BOND)=175.945 E(ANGL)=365.716 | | E(IMPR)=92.735 E(VDW )=22.325 E(CDIH)=47.068 E(NOE )=37.190 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1555.483 E(kin)=807.281 temperature=1006.796 | | Etotal =748.202 grad(E)=54.782 E(BOND)=191.142 E(ANGL)=325.176 | | E(IMPR)=87.571 E(VDW )=19.339 E(CDIH)=42.589 E(NOE )=82.386 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1577.344 E(kin)=814.167 temperature=1015.384 | | Etotal =763.178 grad(E)=50.165 E(BOND)=184.992 E(ANGL)=369.016 | | E(IMPR)=92.806 E(VDW )=18.396 E(CDIH)=47.494 E(NOE )=50.475 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1633.378 E(kin)=807.108 temperature=1006.581 | | Etotal =826.270 grad(E)=54.855 E(BOND)=194.749 E(ANGL)=408.517 | | E(IMPR)=110.785 E(VDW )=19.105 E(CDIH)=46.869 E(NOE )=46.244 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1545.747 E(kin)=810.773 temperature=1011.151 | | Etotal =734.974 grad(E)=53.723 E(BOND)=198.900 E(ANGL)=384.767 | | E(IMPR)=72.559 E(VDW )=15.936 E(CDIH)=39.702 E(NOE )=23.110 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1519.952 E(kin)=793.876 temperature=990.079 | | Etotal =726.076 grad(E)=53.272 E(BOND)=196.853 E(ANGL)=362.097 | | E(IMPR)=78.490 E(VDW )=16.131 E(CDIH)=35.542 E(NOE )=36.963 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1550.326 E(kin)=771.610 temperature=962.309 | | Etotal =778.716 grad(E)=53.952 E(BOND)=181.802 E(ANGL)=425.003 | | E(IMPR)=89.593 E(VDW )=20.344 E(CDIH)=49.737 E(NOE )=12.237 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1582.812 E(kin)=805.333 temperature=1004.367 | | Etotal =777.479 grad(E)=53.099 E(BOND)=199.217 E(ANGL)=376.559 | | E(IMPR)=108.322 E(VDW )=22.209 E(CDIH)=39.961 E(NOE )=31.212 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1514.351 E(kin)=812.664 temperature=1013.510 | | Etotal =701.687 grad(E)=49.907 E(BOND)=172.676 E(ANGL)=359.566 | | E(IMPR)=84.639 E(VDW )=21.214 E(CDIH)=32.089 E(NOE )=31.503 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1547.413 E(kin)=824.420 temperature=1028.171 | | Etotal =722.993 grad(E)=53.330 E(BOND)=207.311 E(ANGL)=340.673 | | E(IMPR)=67.648 E(VDW )=22.041 E(CDIH)=46.528 E(NOE )=38.792 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1579.683 E(kin)=824.988 temperature=1028.880 | | Etotal =754.694 grad(E)=50.308 E(BOND)=201.685 E(ANGL)=340.733 | | E(IMPR)=97.962 E(VDW )=25.325 E(CDIH)=35.936 E(NOE )=53.054 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1558.314 E(kin)=782.564 temperature=975.971 | | Etotal =775.750 grad(E)=53.060 E(BOND)=198.888 E(ANGL)=371.247 | | E(IMPR)=88.147 E(VDW )=30.444 E(CDIH)=56.465 E(NOE )=30.560 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1578.017 E(kin)=814.302 temperature=1015.552 | | Etotal =763.715 grad(E)=53.755 E(BOND)=205.204 E(ANGL)=357.145 | | E(IMPR)=88.649 E(VDW )=37.004 E(CDIH)=45.153 E(NOE )=30.561 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1564.368 E(kin)=799.962 temperature=997.669 | | Etotal =764.405 grad(E)=55.366 E(BOND)=194.012 E(ANGL)=379.245 | | E(IMPR)=80.700 E(VDW )=43.282 E(CDIH)=46.759 E(NOE )=20.408 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1544.770 E(kin)=838.635 temperature=1045.899 | | Etotal =706.135 grad(E)=55.249 E(BOND)=205.853 E(ANGL)=311.750 | | E(IMPR)=69.830 E(VDW )=48.275 E(CDIH)=50.772 E(NOE )=19.655 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1543.213 E(kin)=785.515 temperature=979.651 | | Etotal =757.698 grad(E)=55.843 E(BOND)=222.325 E(ANGL)=346.659 | | E(IMPR)=69.826 E(VDW )=43.869 E(CDIH)=36.196 E(NOE )=38.823 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1528.049 E(kin)=801.327 temperature=999.371 | | Etotal =726.722 grad(E)=53.581 E(BOND)=177.866 E(ANGL)=399.736 | | E(IMPR)=63.896 E(VDW )=39.584 E(CDIH)=21.074 E(NOE )=24.565 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1567.303 E(kin)=790.628 temperature=986.028 | | Etotal =776.675 grad(E)=55.196 E(BOND)=202.980 E(ANGL)=368.630 | | E(IMPR)=78.387 E(VDW )=43.825 E(CDIH)=30.346 E(NOE )=52.508 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1547.538 E(kin)=810.883 temperature=1011.288 | | Etotal =736.655 grad(E)=54.574 E(BOND)=210.735 E(ANGL)=344.979 | | E(IMPR)=80.001 E(VDW )=40.445 E(CDIH)=32.862 E(NOE )=27.634 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1545.878 E(kin)=778.016 temperature=970.299 | | Etotal =767.862 grad(E)=56.625 E(BOND)=205.167 E(ANGL)=382.523 | | E(IMPR)=72.112 E(VDW )=40.245 E(CDIH)=45.032 E(NOE )=22.783 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1564.200 E(kin)=818.944 temperature=1021.342 | | Etotal =745.256 grad(E)=55.065 E(BOND)=193.903 E(ANGL)=364.241 | | E(IMPR)=80.878 E(VDW )=36.076 E(CDIH)=36.485 E(NOE )=33.672 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1548.138 E(kin)=831.275 temperature=1036.720 | | Etotal =716.863 grad(E)=55.978 E(BOND)=207.227 E(ANGL)=344.638 | | E(IMPR)=74.537 E(VDW )=32.167 E(CDIH)=19.855 E(NOE )=38.438 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1528.209 E(kin)=784.687 temperature=978.618 | | Etotal =743.523 grad(E)=57.729 E(BOND)=216.872 E(ANGL)=388.701 | | E(IMPR)=61.568 E(VDW )=31.296 E(CDIH)=15.463 E(NOE )=29.622 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1552.420 E(kin)=807.341 temperature=1006.871 | | Etotal =745.079 grad(E)=56.227 E(BOND)=189.434 E(ANGL)=396.634 | | E(IMPR)=64.641 E(VDW )=28.972 E(CDIH)=18.355 E(NOE )=47.043 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1522.958 E(kin)=830.800 temperature=1036.128 | | Etotal =692.158 grad(E)=55.145 E(BOND)=205.527 E(ANGL)=342.968 | | E(IMPR)=68.949 E(VDW )=24.263 E(CDIH)=16.350 E(NOE )=34.102 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1517.252 E(kin)=759.527 temperature=947.240 | | Etotal =757.725 grad(E)=55.717 E(BOND)=195.640 E(ANGL)=393.613 | | E(IMPR)=96.646 E(VDW )=23.714 E(CDIH)=22.684 E(NOE )=25.427 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1535.932 E(kin)=834.632 temperature=1040.907 | | Etotal =701.299 grad(E)=56.680 E(BOND)=202.385 E(ANGL)=347.645 | | E(IMPR)=84.941 E(VDW )=25.811 E(CDIH)=24.902 E(NOE )=15.615 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1529.927 E(kin)=801.165 temperature=999.169 | | Etotal =728.762 grad(E)=56.011 E(BOND)=190.117 E(ANGL)=377.044 | | E(IMPR)=95.582 E(VDW )=29.008 E(CDIH)=26.001 E(NOE )=11.009 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1524.893 E(kin)=788.983 temperature=983.976 | | Etotal =735.911 grad(E)=54.545 E(BOND)=206.569 E(ANGL)=365.311 | | E(IMPR)=95.777 E(VDW )=29.481 E(CDIH)=14.900 E(NOE )=23.874 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1527.520 E(kin)=803.598 temperature=1002.203 | | Etotal =723.922 grad(E)=54.333 E(BOND)=202.886 E(ANGL)=351.052 | | E(IMPR)=98.467 E(VDW )=31.795 E(CDIH)=19.310 E(NOE )=20.412 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1571.156 E(kin)=812.189 temperature=1012.917 | | Etotal =758.967 grad(E)=55.685 E(BOND)=221.690 E(ANGL)=380.456 | | E(IMPR)=68.812 E(VDW )=36.520 E(CDIH)=19.189 E(NOE )=32.300 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1596.329 E(kin)=785.407 temperature=979.516 | | Etotal =810.922 grad(E)=61.172 E(BOND)=242.279 E(ANGL)=401.391 | | E(IMPR)=70.673 E(VDW )=38.770 E(CDIH)=25.318 E(NOE )=32.491 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1606.770 E(kin)=741.129 temperature=924.295 | | Etotal =865.641 grad(E)=60.306 E(BOND)=247.147 E(ANGL)=439.263 | | E(IMPR)=90.203 E(VDW )=34.782 E(CDIH)=21.664 E(NOE )=32.581 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1575.819 E(kin)=802.463 temperature=1000.787 | | Etotal =773.356 grad(E)=57.634 E(BOND)=223.620 E(ANGL)=364.757 | | E(IMPR)=90.635 E(VDW )=37.522 E(CDIH)=30.974 E(NOE )=25.848 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1540.300 E(kin)=784.683 temperature=978.613 | | Etotal =755.617 grad(E)=58.173 E(BOND)=224.815 E(ANGL)=359.629 | | E(IMPR)=99.348 E(VDW )=36.085 E(CDIH)=16.003 E(NOE )=19.738 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1573.880 E(kin)=823.795 temperature=1027.392 | | Etotal =750.085 grad(E)=56.512 E(BOND)=208.311 E(ANGL)=384.922 | | E(IMPR)=87.305 E(VDW )=37.278 E(CDIH)=20.976 E(NOE )=11.293 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1590.923 E(kin)=783.843 temperature=977.566 | | Etotal =807.079 grad(E)=58.926 E(BOND)=222.917 E(ANGL)=385.440 | | E(IMPR)=104.236 E(VDW )=43.272 E(CDIH)=24.363 E(NOE )=26.853 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1601.035 E(kin)=792.743 temperature=988.665 | | Etotal =808.293 grad(E)=59.082 E(BOND)=226.503 E(ANGL)=401.488 | | E(IMPR)=89.801 E(VDW )=40.694 E(CDIH)=20.796 E(NOE )=29.010 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1610.743 E(kin)=753.828 temperature=940.133 | | Etotal =856.915 grad(E)=61.629 E(BOND)=255.824 E(ANGL)=403.213 | | E(IMPR)=85.512 E(VDW )=42.841 E(CDIH)=23.921 E(NOE )=45.604 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1582.074 E(kin)=824.606 temperature=1028.402 | | Etotal =757.468 grad(E)=56.358 E(BOND)=211.751 E(ANGL)=397.768 | | E(IMPR)=61.079 E(VDW )=41.331 E(CDIH)=18.821 E(NOE )=26.717 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1589.186 E(kin)=840.350 temperature=1048.037 | | Etotal =748.836 grad(E)=55.182 E(BOND)=197.261 E(ANGL)=390.178 | | E(IMPR)=72.906 E(VDW )=35.244 E(CDIH)=26.170 E(NOE )=27.077 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1591.908 E(kin)=774.544 temperature=965.969 | | Etotal =817.364 grad(E)=57.742 E(BOND)=265.530 E(ANGL)=370.522 | | E(IMPR)=64.432 E(VDW )=31.063 E(CDIH)=27.730 E(NOE )=58.088 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1614.307 E(kin)=826.893 temperature=1031.255 | | Etotal =787.414 grad(E)=57.275 E(BOND)=210.658 E(ANGL)=420.740 | | E(IMPR)=59.649 E(VDW )=30.135 E(CDIH)=22.770 E(NOE )=43.463 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1595.224 E(kin)=854.500 temperature=1065.685 | | Etotal =740.724 grad(E)=55.624 E(BOND)=212.660 E(ANGL)=359.901 | | E(IMPR)=87.201 E(VDW )=33.719 E(CDIH)=30.793 E(NOE )=16.451 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1598.668 E(kin)=801.848 temperature=1000.020 | | Etotal =796.820 grad(E)=57.057 E(BOND)=200.393 E(ANGL)=432.830 | | E(IMPR)=83.694 E(VDW )=36.541 E(CDIH)=27.383 E(NOE )=15.978 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1602.954 E(kin)=810.542 temperature=1010.864 | | Etotal =792.412 grad(E)=57.686 E(BOND)=213.585 E(ANGL)=382.428 | | E(IMPR)=95.635 E(VDW )=37.680 E(CDIH)=43.518 E(NOE )=19.566 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1599.682 E(kin)=752.517 temperature=938.498 | | Etotal =847.165 grad(E)=59.264 E(BOND)=245.686 E(ANGL)=390.726 | | E(IMPR)=94.544 E(VDW )=35.283 E(CDIH)=52.762 E(NOE )=28.164 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1590.618 E(kin)=790.875 temperature=986.335 | | Etotal =799.743 grad(E)=60.633 E(BOND)=253.434 E(ANGL)=369.301 | | E(IMPR)=85.654 E(VDW )=32.922 E(CDIH)=32.797 E(NOE )=25.635 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1587.106 E(kin)=809.575 temperature=1009.657 | | Etotal =777.531 grad(E)=58.269 E(BOND)=225.533 E(ANGL)=398.495 | | E(IMPR)=73.929 E(VDW )=31.010 E(CDIH)=28.636 E(NOE )=19.927 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1556.241 E(kin)=827.472 temperature=1031.977 | | Etotal =728.769 grad(E)=58.354 E(BOND)=233.906 E(ANGL)=330.223 | | E(IMPR)=86.965 E(VDW )=28.332 E(CDIH)=29.086 E(NOE )=20.259 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1624.813 E(kin)=761.582 temperature=949.803 | | Etotal =863.231 grad(E)=63.242 E(BOND)=240.630 E(ANGL)=451.796 | | E(IMPR)=95.260 E(VDW )=28.201 E(CDIH)=32.082 E(NOE )=15.262 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1612.287 E(kin)=788.920 temperature=983.897 | | Etotal =823.368 grad(E)=62.132 E(BOND)=252.743 E(ANGL)=416.051 | | E(IMPR)=85.303 E(VDW )=27.965 E(CDIH)=27.146 E(NOE )=14.159 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1611.054 E(kin)=795.050 temperature=991.542 | | Etotal =816.005 grad(E)=59.924 E(BOND)=230.824 E(ANGL)=399.357 | | E(IMPR)=85.086 E(VDW )=29.896 E(CDIH)=46.510 E(NOE )=24.332 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1622.050 E(kin)=805.655 temperature=1004.769 | | Etotal =816.395 grad(E)=59.611 E(BOND)=226.395 E(ANGL)=389.686 | | E(IMPR)=76.237 E(VDW )=27.776 E(CDIH)=54.043 E(NOE )=42.258 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1605.899 E(kin)=787.682 temperature=982.353 | | Etotal =818.217 grad(E)=61.995 E(BOND)=226.335 E(ANGL)=390.433 | | E(IMPR)=126.458 E(VDW )=27.023 E(CDIH)=36.760 E(NOE )=11.209 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1605.098 E(kin)=851.066 temperature=1061.403 | | Etotal =754.032 grad(E)=58.002 E(BOND)=211.529 E(ANGL)=379.114 | | E(IMPR)=76.984 E(VDW )=25.201 E(CDIH)=29.502 E(NOE )=31.702 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1585.849 E(kin)=802.930 temperature=1001.370 | | Etotal =782.919 grad(E)=62.394 E(BOND)=234.803 E(ANGL)=385.506 | | E(IMPR)=86.041 E(VDW )=28.281 E(CDIH)=29.355 E(NOE )=18.932 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1574.062 E(kin)=799.305 temperature=996.849 | | Etotal =774.756 grad(E)=61.902 E(BOND)=244.345 E(ANGL)=342.136 | | E(IMPR)=87.712 E(VDW )=30.128 E(CDIH)=41.328 E(NOE )=29.108 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1563.524 E(kin)=801.347 temperature=999.395 | | Etotal =762.177 grad(E)=61.688 E(BOND)=251.059 E(ANGL)=337.332 | | E(IMPR)=85.324 E(VDW )=34.157 E(CDIH)=34.097 E(NOE )=20.209 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1598.191 E(kin)=825.150 temperature=1029.081 | | Etotal =773.041 grad(E)=62.119 E(BOND)=237.361 E(ANGL)=369.449 | | E(IMPR)=84.021 E(VDW )=34.163 E(CDIH)=29.743 E(NOE )=18.305 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1609.026 E(kin)=817.245 temperature=1019.223 | | Etotal =791.780 grad(E)=59.130 E(BOND)=231.959 E(ANGL)=360.560 | | E(IMPR)=114.774 E(VDW )=32.323 E(CDIH)=35.667 E(NOE )=16.497 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1609.208 E(kin)=886.022 temperature=1104.998 | | Etotal =723.186 grad(E)=58.753 E(BOND)=246.250 E(ANGL)=294.194 | | E(IMPR)=83.824 E(VDW )=29.305 E(CDIH)=50.329 E(NOE )=19.285 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1562.390 E(kin)=830.145 temperature=1035.311 | | Etotal =732.246 grad(E)=58.488 E(BOND)=237.142 E(ANGL)=333.468 | | E(IMPR)=68.132 E(VDW )=29.443 E(CDIH)=42.568 E(NOE )=21.493 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1592.503 E(kin)=812.613 temperature=1013.446 | | Etotal =779.889 grad(E)=62.421 E(BOND)=243.988 E(ANGL)=334.992 | | E(IMPR)=90.581 E(VDW )=28.287 E(CDIH)=57.001 E(NOE )=25.040 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1610.516 E(kin)=803.416 temperature=1001.977 | | Etotal =807.100 grad(E)=61.511 E(BOND)=236.689 E(ANGL)=389.905 | | E(IMPR)=81.046 E(VDW )=28.912 E(CDIH)=47.942 E(NOE )=22.606 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1633.503 E(kin)=775.315 temperature=966.930 | | Etotal =858.189 grad(E)=62.766 E(BOND)=249.039 E(ANGL)=419.938 | | E(IMPR)=83.972 E(VDW )=28.127 E(CDIH)=58.327 E(NOE )=18.785 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1658.320 E(kin)=780.526 temperature=973.429 | | Etotal =877.794 grad(E)=65.537 E(BOND)=259.555 E(ANGL)=437.575 | | E(IMPR)=81.035 E(VDW )=28.674 E(CDIH)=47.502 E(NOE )=23.452 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1609.559 E(kin)=816.543 temperature=1018.347 | | Etotal =793.016 grad(E)=62.126 E(BOND)=268.812 E(ANGL)=348.168 | | E(IMPR)=81.054 E(VDW )=28.293 E(CDIH)=39.061 E(NOE )=27.627 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1621.051 E(kin)=865.348 temperature=1079.214 | | Etotal =755.703 grad(E)=60.038 E(BOND)=217.672 E(ANGL)=376.330 | | E(IMPR)=82.549 E(VDW )=29.056 E(CDIH)=32.986 E(NOE )=17.110 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1564.958 E(kin)=819.100 temperature=1021.536 | | Etotal =745.858 grad(E)=60.852 E(BOND)=260.321 E(ANGL)=327.112 | | E(IMPR)=75.660 E(VDW )=24.181 E(CDIH)=32.513 E(NOE )=26.070 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1549.193 E(kin)=830.766 temperature=1036.085 | | Etotal =718.427 grad(E)=63.699 E(BOND)=237.450 E(ANGL)=351.611 | | E(IMPR)=69.159 E(VDW )=20.987 E(CDIH)=24.477 E(NOE )=14.742 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1537.438 E(kin)=813.857 temperature=1014.998 | | Etotal =723.581 grad(E)=61.280 E(BOND)=228.930 E(ANGL)=376.965 | | E(IMPR)=60.335 E(VDW )=19.685 E(CDIH)=26.700 E(NOE )=10.965 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1524.328 E(kin)=793.399 temperature=989.483 | | Etotal =730.930 grad(E)=62.036 E(BOND)=248.114 E(ANGL)=344.062 | | E(IMPR)=64.883 E(VDW )=20.869 E(CDIH)=29.216 E(NOE )=23.785 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1522.811 E(kin)=792.967 temperature=988.945 | | Etotal =729.843 grad(E)=61.850 E(BOND)=239.440 E(ANGL)=338.110 | | E(IMPR)=78.915 E(VDW )=20.545 E(CDIH)=30.168 E(NOE )=22.665 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1558.937 E(kin)=752.674 temperature=938.693 | | Etotal =806.263 grad(E)=65.206 E(BOND)=261.838 E(ANGL)=387.444 | | E(IMPR)=103.861 E(VDW )=22.784 E(CDIH)=20.728 E(NOE )=9.608 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1562.634 E(kin)=767.183 temperature=956.788 | | Etotal =795.451 grad(E)=65.759 E(BOND)=286.459 E(ANGL)=374.972 | | E(IMPR)=71.336 E(VDW )=24.948 E(CDIH)=18.685 E(NOE )=19.051 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1559.811 E(kin)=823.264 temperature=1026.729 | | Etotal =736.547 grad(E)=63.280 E(BOND)=253.468 E(ANGL)=331.063 | | E(IMPR)=78.937 E(VDW )=27.641 E(CDIH)=28.522 E(NOE )=16.916 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1599.010 E(kin)=794.920 temperature=991.380 | | Etotal =804.090 grad(E)=63.598 E(BOND)=251.124 E(ANGL)=387.050 | | E(IMPR)=90.072 E(VDW )=29.751 E(CDIH)=23.440 E(NOE )=22.652 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1585.984 E(kin)=820.643 temperature=1023.461 | | Etotal =765.341 grad(E)=60.509 E(BOND)=237.458 E(ANGL)=376.119 | | E(IMPR)=85.270 E(VDW )=26.547 E(CDIH)=19.586 E(NOE )=20.361 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1589.732 E(kin)=762.706 temperature=951.205 | | Etotal =827.026 grad(E)=62.641 E(BOND)=259.529 E(ANGL)=376.587 | | E(IMPR)=118.560 E(VDW )=22.417 E(CDIH)=18.256 E(NOE )=31.677 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1572.157 E(kin)=814.416 temperature=1015.694 | | Etotal =757.741 grad(E)=61.187 E(BOND)=226.820 E(ANGL)=380.969 | | E(IMPR)=73.122 E(VDW )=24.314 E(CDIH)=20.544 E(NOE )=31.972 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1572.458 E(kin)=762.000 temperature=950.325 | | Etotal =810.457 grad(E)=68.567 E(BOND)=291.499 E(ANGL)=359.902 | | E(IMPR)=85.408 E(VDW )=24.903 E(CDIH)=24.401 E(NOE )=24.345 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1594.721 E(kin)=775.448 temperature=967.096 | | Etotal =819.273 grad(E)=66.054 E(BOND)=264.743 E(ANGL)=387.870 | | E(IMPR)=60.986 E(VDW )=25.531 E(CDIH)=33.463 E(NOE )=46.680 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1595.968 E(kin)=809.831 temperature=1009.976 | | Etotal =786.137 grad(E)=63.209 E(BOND)=278.722 E(ANGL)=362.260 | | E(IMPR)=73.725 E(VDW )=27.627 E(CDIH)=28.212 E(NOE )=15.591 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1609.513 E(kin)=795.929 temperature=992.639 | | Etotal =813.584 grad(E)=65.214 E(BOND)=248.294 E(ANGL)=412.897 | | E(IMPR)=87.907 E(VDW )=26.033 E(CDIH)=18.912 E(NOE )=19.541 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1595.682 E(kin)=809.812 temperature=1009.953 | | Etotal =785.869 grad(E)=61.435 E(BOND)=254.812 E(ANGL)=382.939 | | E(IMPR)=80.331 E(VDW )=24.573 E(CDIH)=29.811 E(NOE )=13.402 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1584.183 E(kin)=843.599 temperature=1052.091 | | Etotal =740.584 grad(E)=62.741 E(BOND)=233.671 E(ANGL)=353.234 | | E(IMPR)=70.155 E(VDW )=23.338 E(CDIH)=30.803 E(NOE )=29.382 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1595.858 E(kin)=808.564 temperature=1008.396 | | Etotal =787.295 grad(E)=63.726 E(BOND)=235.017 E(ANGL)=377.804 | | E(IMPR)=86.766 E(VDW )=24.229 E(CDIH)=21.375 E(NOE )=42.104 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1583.473 E(kin)=813.269 temperature=1014.264 | | Etotal =770.204 grad(E)=64.831 E(BOND)=268.707 E(ANGL)=365.457 | | E(IMPR)=65.842 E(VDW )=25.669 E(CDIH)=17.538 E(NOE )=26.991 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1562.254 E(kin)=817.476 temperature=1019.511 | | Etotal =744.778 grad(E)=62.766 E(BOND)=268.914 E(ANGL)=317.390 | | E(IMPR)=94.041 E(VDW )=27.106 E(CDIH)=16.191 E(NOE )=21.136 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1611.115 E(kin)=806.744 temperature=1006.127 | | Etotal =804.371 grad(E)=64.813 E(BOND)=249.306 E(ANGL)=410.498 | | E(IMPR)=77.836 E(VDW )=29.363 E(CDIH)=18.574 E(NOE )=18.793 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1573.244 E(kin)=779.820 temperature=972.549 | | Etotal =793.423 grad(E)=62.997 E(BOND)=269.113 E(ANGL)=356.405 | | E(IMPR)=91.745 E(VDW )=30.796 E(CDIH)=20.817 E(NOE )=24.547 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1595.608 E(kin)=795.237 temperature=991.776 | | Etotal =800.371 grad(E)=63.698 E(BOND)=244.749 E(ANGL)=373.896 | | E(IMPR)=105.969 E(VDW )=32.744 E(CDIH)=17.678 E(NOE )=25.334 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1575.182 E(kin)=777.604 temperature=969.784 | | Etotal =797.578 grad(E)=64.007 E(BOND)=231.709 E(ANGL)=403.804 | | E(IMPR)=97.409 E(VDW )=34.350 E(CDIH)=12.301 E(NOE )=18.004 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1564.691 E(kin)=792.229 temperature=988.024 | | Etotal =772.462 grad(E)=64.716 E(BOND)=286.801 E(ANGL)=338.635 | | E(IMPR)=77.959 E(VDW )=32.964 E(CDIH)=19.840 E(NOE )=16.263 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1557.380 E(kin)=779.787 temperature=972.507 | | Etotal =777.593 grad(E)=62.755 E(BOND)=249.220 E(ANGL)=386.617 | | E(IMPR)=73.923 E(VDW )=30.156 E(CDIH)=26.933 E(NOE )=10.745 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1555.057 E(kin)=832.623 temperature=1038.401 | | Etotal =722.434 grad(E)=61.555 E(BOND)=245.554 E(ANGL)=330.209 | | E(IMPR)=74.830 E(VDW )=25.393 E(CDIH)=27.134 E(NOE )=19.315 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1551.856 E(kin)=793.186 temperature=989.217 | | Etotal =758.671 grad(E)=62.229 E(BOND)=244.628 E(ANGL)=339.687 | | E(IMPR)=97.471 E(VDW )=24.236 E(CDIH)=24.584 E(NOE )=28.064 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1585.726 E(kin)=819.263 temperature=1021.739 | | Etotal =766.464 grad(E)=62.748 E(BOND)=238.030 E(ANGL)=375.048 | | E(IMPR)=66.330 E(VDW )=25.352 E(CDIH)=31.533 E(NOE )=30.170 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1566.895 E(kin)=797.769 temperature=994.934 | | Etotal =769.125 grad(E)=61.517 E(BOND)=237.505 E(ANGL)=356.062 | | E(IMPR)=94.991 E(VDW )=23.607 E(CDIH)=27.624 E(NOE )=29.337 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1583.039 E(kin)=812.004 temperature=1012.686 | | Etotal =771.035 grad(E)=64.127 E(BOND)=265.108 E(ANGL)=339.874 | | E(IMPR)=80.719 E(VDW )=21.295 E(CDIH)=37.359 E(NOE )=26.679 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1594.473 E(kin)=703.711 temperature=877.629 | | Etotal =890.762 grad(E)=66.263 E(BOND)=285.712 E(ANGL)=416.208 | | E(IMPR)=91.696 E(VDW )=20.379 E(CDIH)=48.910 E(NOE )=27.857 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1634.357 E(kin)=806.174 temperature=1005.415 | | Etotal =828.184 grad(E)=63.986 E(BOND)=274.995 E(ANGL)=363.683 | | E(IMPR)=82.262 E(VDW )=19.060 E(CDIH)=47.430 E(NOE )=40.754 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1614.504 E(kin)=800.873 temperature=998.804 | | Etotal =813.632 grad(E)=66.262 E(BOND)=242.636 E(ANGL)=395.748 | | E(IMPR)=81.473 E(VDW )=19.029 E(CDIH)=38.394 E(NOE )=36.352 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1635.725 E(kin)=812.021 temperature=1012.707 | | Etotal =823.704 grad(E)=65.855 E(BOND)=261.761 E(ANGL)=392.286 | | E(IMPR)=80.859 E(VDW )=19.539 E(CDIH)=39.361 E(NOE )=29.899 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1623.873 E(kin)=812.687 temperature=1013.539 | | Etotal =811.186 grad(E)=65.161 E(BOND)=237.576 E(ANGL)=411.679 | | E(IMPR)=80.423 E(VDW )=20.873 E(CDIH)=39.419 E(NOE )=21.216 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1625.997 E(kin)=819.677 temperature=1022.255 | | Etotal =806.321 grad(E)=65.672 E(BOND)=280.556 E(ANGL)=367.712 | | E(IMPR)=60.799 E(VDW )=19.119 E(CDIH)=42.952 E(NOE )=35.183 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1639.020 E(kin)=832.652 temperature=1038.438 | | Etotal =806.368 grad(E)=63.173 E(BOND)=255.387 E(ANGL)=370.741 | | E(IMPR)=99.976 E(VDW )=17.856 E(CDIH)=43.260 E(NOE )=19.149 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1604.372 E(kin)=786.406 temperature=980.763 | | Etotal =817.966 grad(E)=67.715 E(BOND)=277.358 E(ANGL)=396.487 | | E(IMPR)=68.177 E(VDW )=18.066 E(CDIH)=38.499 E(NOE )=19.378 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1576.419 E(kin)=777.423 temperature=969.559 | | Etotal =798.996 grad(E)=66.974 E(BOND)=297.903 E(ANGL)=355.198 | | E(IMPR)=82.116 E(VDW )=18.333 E(CDIH)=37.032 E(NOE )=8.414 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1596.318 E(kin)=833.913 temperature=1040.010 | | Etotal =762.405 grad(E)=64.036 E(BOND)=245.532 E(ANGL)=360.837 | | E(IMPR)=91.540 E(VDW )=18.885 E(CDIH)=30.857 E(NOE )=14.754 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1579.755 E(kin)=827.549 temperature=1032.073 | | Etotal =752.207 grad(E)=64.050 E(BOND)=235.082 E(ANGL)=383.424 | | E(IMPR)=77.479 E(VDW )=17.815 E(CDIH)=22.761 E(NOE )=15.646 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1611.520 E(kin)=745.915 temperature=930.264 | | Etotal =865.605 grad(E)=68.575 E(BOND)=268.339 E(ANGL)=418.123 | | E(IMPR)=115.799 E(VDW )=16.269 E(CDIH)=25.541 E(NOE )=21.535 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1577.727 E(kin)=794.071 temperature=990.321 | | Etotal =783.656 grad(E)=65.467 E(BOND)=292.243 E(ANGL)=365.106 | | E(IMPR)=70.961 E(VDW )=17.745 E(CDIH)=26.490 E(NOE )=11.110 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1580.226 E(kin)=848.338 temperature=1058.001 | | Etotal =731.888 grad(E)=64.721 E(BOND)=238.677 E(ANGL)=351.536 | | E(IMPR)=75.367 E(VDW )=21.293 E(CDIH)=29.197 E(NOE )=15.816 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1608.811 E(kin)=819.677 temperature=1022.256 | | Etotal =789.134 grad(E)=65.063 E(BOND)=257.277 E(ANGL)=369.427 | | E(IMPR)=93.779 E(VDW )=23.939 E(CDIH)=24.719 E(NOE )=19.993 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1582.232 E(kin)=786.202 temperature=980.508 | | Etotal =796.030 grad(E)=63.981 E(BOND)=261.230 E(ANGL)=393.088 | | E(IMPR)=75.351 E(VDW )=26.632 E(CDIH)=25.318 E(NOE )=14.411 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1602.330 E(kin)=823.679 temperature=1027.247 | | Etotal =778.651 grad(E)=66.403 E(BOND)=279.281 E(ANGL)=344.342 | | E(IMPR)=101.872 E(VDW )=26.601 E(CDIH)=20.208 E(NOE )=6.348 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1598.698 E(kin)=800.373 temperature=998.181 | | Etotal =798.326 grad(E)=63.976 E(BOND)=249.519 E(ANGL)=385.069 | | E(IMPR)=102.395 E(VDW )=26.526 E(CDIH)=18.446 E(NOE )=16.370 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1621.532 E(kin)=829.232 temperature=1034.172 | | Etotal =792.300 grad(E)=62.198 E(BOND)=271.460 E(ANGL)=369.176 | | E(IMPR)=88.624 E(VDW )=28.124 E(CDIH)=17.849 E(NOE )=17.068 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1593.968 E(kin)=813.330 temperature=1014.340 | | Etotal =780.638 grad(E)=63.865 E(BOND)=257.180 E(ANGL)=366.473 | | E(IMPR)=89.214 E(VDW )=29.926 E(CDIH)=19.161 E(NOE )=18.685 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1592.963 E(kin)=831.566 temperature=1037.083 | | Etotal =761.396 grad(E)=66.724 E(BOND)=245.014 E(ANGL)=404.617 | | E(IMPR)=58.922 E(VDW )=33.071 E(CDIH)=16.329 E(NOE )=3.444 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1606.740 E(kin)=819.120 temperature=1021.561 | | Etotal =787.621 grad(E)=67.334 E(BOND)=286.213 E(ANGL)=341.487 | | E(IMPR)=95.124 E(VDW )=31.571 E(CDIH)=20.774 E(NOE )=12.452 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1585.244 E(kin)=825.099 temperature=1029.017 | | Etotal =760.146 grad(E)=67.201 E(BOND)=279.838 E(ANGL)=331.609 | | E(IMPR)=81.236 E(VDW )=27.961 E(CDIH)=20.843 E(NOE )=18.660 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1574.296 E(kin)=799.588 temperature=997.202 | | Etotal =774.708 grad(E)=66.360 E(BOND)=264.767 E(ANGL)=366.743 | | E(IMPR)=83.881 E(VDW )=23.772 E(CDIH)=20.104 E(NOE )=15.441 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1592.829 E(kin)=817.516 temperature=1019.561 | | Etotal =775.313 grad(E)=64.286 E(BOND)=281.123 E(ANGL)=350.055 | | E(IMPR)=81.491 E(VDW )=20.119 E(CDIH)=22.590 E(NOE )=19.934 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1567.272 E(kin)=792.432 temperature=988.277 | | Etotal =774.840 grad(E)=65.255 E(BOND)=237.147 E(ANGL)=406.893 | | E(IMPR)=68.021 E(VDW )=20.404 E(CDIH)=18.166 E(NOE )=24.209 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1595.966 E(kin)=838.863 temperature=1046.184 | | Etotal =757.103 grad(E)=60.752 E(BOND)=233.492 E(ANGL)=373.243 | | E(IMPR)=63.729 E(VDW )=20.059 E(CDIH)=34.350 E(NOE )=32.230 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1582.215 E(kin)=799.396 temperature=996.962 | | Etotal =782.819 grad(E)=64.690 E(BOND)=236.701 E(ANGL)=392.351 | | E(IMPR)=81.836 E(VDW )=19.514 E(CDIH)=28.856 E(NOE )=23.562 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1613.058 E(kin)=798.765 temperature=996.175 | | Etotal =814.293 grad(E)=66.609 E(BOND)=297.898 E(ANGL)=370.638 | | E(IMPR)=86.271 E(VDW )=19.331 E(CDIH)=25.553 E(NOE )=14.602 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1598.201 E(kin)=830.632 temperature=1035.919 | | Etotal =767.569 grad(E)=63.576 E(BOND)=239.567 E(ANGL)=388.379 | | E(IMPR)=80.013 E(VDW )=19.971 E(CDIH)=22.424 E(NOE )=17.215 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1608.202 E(kin)=775.719 temperature=967.434 | | Etotal =832.483 grad(E)=68.591 E(BOND)=297.718 E(ANGL)=413.097 | | E(IMPR)=53.994 E(VDW )=18.797 E(CDIH)=29.239 E(NOE )=19.638 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1621.413 E(kin)=771.050 temperature=961.611 | | Etotal =850.363 grad(E)=66.817 E(BOND)=305.962 E(ANGL)=398.160 | | E(IMPR)=74.487 E(VDW )=19.941 E(CDIH)=34.732 E(NOE )=17.082 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1599.316 E(kin)=727.224 temperature=906.953 | | Etotal =872.092 grad(E)=68.205 E(BOND)=312.420 E(ANGL)=410.088 | | E(IMPR)=85.487 E(VDW )=21.847 E(CDIH)=21.983 E(NOE )=20.268 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1618.982 E(kin)=825.022 temperature=1028.921 | | Etotal =793.960 grad(E)=65.105 E(BOND)=254.327 E(ANGL)=401.196 | | E(IMPR)=62.265 E(VDW )=21.820 E(CDIH)=29.543 E(NOE )=24.811 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1606.885 E(kin)=785.188 temperature=979.244 | | Etotal =821.696 grad(E)=65.007 E(BOND)=250.141 E(ANGL)=405.620 | | E(IMPR)=88.483 E(VDW )=23.350 E(CDIH)=36.953 E(NOE )=17.149 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1608.683 E(kin)=795.480 temperature=992.079 | | Etotal =813.203 grad(E)=65.858 E(BOND)=302.941 E(ANGL)=369.093 | | E(IMPR)=65.035 E(VDW )=23.771 E(CDIH)=26.822 E(NOE )=25.541 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1589.727 E(kin)=760.034 temperature=947.873 | | Etotal =829.693 grad(E)=65.762 E(BOND)=264.437 E(ANGL)=396.102 | | E(IMPR)=103.474 E(VDW )=25.428 E(CDIH)=26.137 E(NOE )=14.115 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1595.193 E(kin)=827.022 temperature=1031.416 | | Etotal =768.172 grad(E)=64.329 E(BOND)=264.968 E(ANGL)=353.177 | | E(IMPR)=84.925 E(VDW )=26.148 E(CDIH)=20.929 E(NOE )=18.025 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1598.756 E(kin)=810.892 temperature=1011.300 | | Etotal =787.864 grad(E)=64.836 E(BOND)=271.165 E(ANGL)=371.050 | | E(IMPR)=75.067 E(VDW )=26.269 E(CDIH)=22.081 E(NOE )=22.233 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1628.494 E(kin)=796.673 temperature=993.566 | | Etotal =831.821 grad(E)=66.615 E(BOND)=306.088 E(ANGL)=378.017 | | E(IMPR)=84.363 E(VDW )=24.972 E(CDIH)=23.562 E(NOE )=14.819 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1607.340 E(kin)=811.465 temperature=1012.014 | | Etotal =795.875 grad(E)=64.242 E(BOND)=288.750 E(ANGL)=363.291 | | E(IMPR)=76.255 E(VDW )=26.573 E(CDIH)=21.476 E(NOE )=19.529 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1609.081 E(kin)=795.783 temperature=992.457 | | Etotal =813.298 grad(E)=66.959 E(BOND)=291.954 E(ANGL)=352.542 | | E(IMPR)=89.063 E(VDW )=26.850 E(CDIH)=30.671 E(NOE )=22.219 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1592.209 E(kin)=789.962 temperature=985.197 | | Etotal =802.247 grad(E)=64.803 E(BOND)=292.308 E(ANGL)=369.465 | | E(IMPR)=70.815 E(VDW )=24.200 E(CDIH)=22.174 E(NOE )=23.285 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1570.830 E(kin)=852.290 temperature=1062.929 | | Etotal =718.540 grad(E)=62.464 E(BOND)=258.402 E(ANGL)=338.917 | | E(IMPR)=67.921 E(VDW )=19.771 E(CDIH)=19.374 E(NOE )=14.156 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1582.107 E(kin)=807.335 temperature=1006.863 | | Etotal =774.772 grad(E)=63.274 E(BOND)=281.819 E(ANGL)=357.818 | | E(IMPR)=75.352 E(VDW )=17.980 E(CDIH)=27.354 E(NOE )=14.449 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1589.861 E(kin)=823.136 temperature=1026.570 | | Etotal =766.724 grad(E)=65.711 E(BOND)=285.887 E(ANGL)=353.197 | | E(IMPR)=68.236 E(VDW )=16.622 E(CDIH)=29.228 E(NOE )=13.554 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1589.293 E(kin)=836.431 temperature=1043.150 | | Etotal =752.862 grad(E)=64.418 E(BOND)=258.757 E(ANGL)=373.070 | | E(IMPR)=67.070 E(VDW )=16.384 E(CDIH)=25.924 E(NOE )=11.657 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1583.496 E(kin)=789.216 temperature=984.267 | | Etotal =794.280 grad(E)=63.958 E(BOND)=280.360 E(ANGL)=365.413 | | E(IMPR)=92.107 E(VDW )=17.103 E(CDIH)=28.158 E(NOE )=11.139 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1577.722 E(kin)=790.396 temperature=985.738 | | Etotal =787.326 grad(E)=65.657 E(BOND)=286.757 E(ANGL)=359.674 | | E(IMPR)=77.354 E(VDW )=17.956 E(CDIH)=32.750 E(NOE )=12.836 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1562.739 E(kin)=806.462 temperature=1005.775 | | Etotal =756.277 grad(E)=63.565 E(BOND)=268.572 E(ANGL)=341.144 | | E(IMPR)=82.141 E(VDW )=17.043 E(CDIH)=24.519 E(NOE )=22.859 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1570.732 E(kin)=813.569 temperature=1014.639 | | Etotal =757.163 grad(E)=63.328 E(BOND)=255.180 E(ANGL)=368.430 | | E(IMPR)=84.651 E(VDW )=15.718 E(CDIH)=20.840 E(NOE )=12.344 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1632.702 E(kin)=833.849 temperature=1039.930 | | Etotal =798.853 grad(E)=63.756 E(BOND)=254.280 E(ANGL)=388.699 | | E(IMPR)=91.916 E(VDW )=16.437 E(CDIH)=24.645 E(NOE )=22.876 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1617.277 E(kin)=810.819 temperature=1011.208 | | Etotal =806.458 grad(E)=66.219 E(BOND)=268.599 E(ANGL)=398.820 | | E(IMPR)=76.486 E(VDW )=15.874 E(CDIH)=25.651 E(NOE )=21.029 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1626.516 E(kin)=788.104 temperature=982.880 | | Etotal =838.412 grad(E)=69.533 E(BOND)=292.260 E(ANGL)=391.855 | | E(IMPR)=86.229 E(VDW )=16.001 E(CDIH)=29.869 E(NOE )=22.199 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1599.702 E(kin)=780.372 temperature=973.236 | | Etotal =819.330 grad(E)=67.032 E(BOND)=311.820 E(ANGL)=350.532 | | E(IMPR)=82.573 E(VDW )=14.237 E(CDIH)=32.805 E(NOE )=27.362 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1581.033 E(kin)=803.273 temperature=1001.797 | | Etotal =777.760 grad(E)=65.459 E(BOND)=292.403 E(ANGL)=356.758 | | E(IMPR)=70.889 E(VDW )=13.439 E(CDIH)=28.667 E(NOE )=15.605 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1592.217 E(kin)=744.129 temperature=928.036 | | Etotal =848.089 grad(E)=69.527 E(BOND)=309.341 E(ANGL)=397.419 | | E(IMPR)=74.620 E(VDW )=14.066 E(CDIH)=35.569 E(NOE )=17.074 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1591.440 E(kin)=829.840 temperature=1034.930 | | Etotal =761.600 grad(E)=67.898 E(BOND)=299.292 E(ANGL)=323.378 | | E(IMPR)=66.472 E(VDW )=16.259 E(CDIH)=41.788 E(NOE )=14.410 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1603.855 E(kin)=792.209 temperature=987.999 | | Etotal =811.646 grad(E)=66.113 E(BOND)=252.073 E(ANGL)=413.693 | | E(IMPR)=75.751 E(VDW )=16.335 E(CDIH)=37.047 E(NOE )=16.748 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1583.260 E(kin)=802.198 temperature=1000.457 | | Etotal =781.062 grad(E)=65.577 E(BOND)=255.544 E(ANGL)=373.504 | | E(IMPR)=85.511 E(VDW )=18.001 E(CDIH)=31.979 E(NOE )=16.523 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1592.951 E(kin)=814.338 temperature=1015.598 | | Etotal =778.612 grad(E)=66.738 E(BOND)=289.074 E(ANGL)=343.535 | | E(IMPR)=79.313 E(VDW )=17.785 E(CDIH)=32.998 E(NOE )=15.907 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1602.513 E(kin)=825.624 temperature=1029.672 | | Etotal =776.889 grad(E)=65.320 E(BOND)=271.127 E(ANGL)=367.700 | | E(IMPR)=72.513 E(VDW )=18.302 E(CDIH)=35.205 E(NOE )=12.042 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1584.890 E(kin)=830.562 temperature=1035.832 | | Etotal =754.327 grad(E)=66.193 E(BOND)=243.932 E(ANGL)=362.000 | | E(IMPR)=77.249 E(VDW )=19.273 E(CDIH)=37.196 E(NOE )=14.678 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1615.250 E(kin)=833.863 temperature=1039.947 | | Etotal =781.387 grad(E)=63.517 E(BOND)=269.652 E(ANGL)=366.387 | | E(IMPR)=77.404 E(VDW )=19.522 E(CDIH)=33.981 E(NOE )=14.442 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1603.485 E(kin)=775.095 temperature=966.655 | | Etotal =828.390 grad(E)=67.059 E(BOND)=271.377 E(ANGL)=398.475 | | E(IMPR)=73.216 E(VDW )=18.513 E(CDIH)=46.374 E(NOE )=20.436 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1644.549 E(kin)=836.475 temperature=1043.205 | | Etotal =808.074 grad(E)=67.072 E(BOND)=257.349 E(ANGL)=405.547 | | E(IMPR)=65.860 E(VDW )=19.736 E(CDIH)=42.335 E(NOE )=17.247 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1608.828 E(kin)=797.377 temperature=994.445 | | Etotal =811.451 grad(E)=67.055 E(BOND)=308.495 E(ANGL)=339.695 | | E(IMPR)=85.033 E(VDW )=18.534 E(CDIH)=37.370 E(NOE )=22.324 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1602.310 E(kin)=866.985 temperature=1081.256 | | Etotal =735.325 grad(E)=62.988 E(BOND)=243.280 E(ANGL)=362.541 | | E(IMPR)=64.696 E(VDW )=19.201 E(CDIH)=32.105 E(NOE )=13.503 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1590.041 E(kin)=792.268 temperature=988.073 | | Etotal =797.772 grad(E)=65.364 E(BOND)=260.792 E(ANGL)=395.100 | | E(IMPR)=75.481 E(VDW )=20.450 E(CDIH)=34.508 E(NOE )=11.441 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1624.394 E(kin)=800.448 temperature=998.275 | | Etotal =823.946 grad(E)=68.489 E(BOND)=299.701 E(ANGL)=377.005 | | E(IMPR)=60.358 E(VDW )=23.059 E(CDIH)=46.532 E(NOE )=17.290 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1634.479 E(kin)=790.966 temperature=986.449 | | Etotal =843.513 grad(E)=67.933 E(BOND)=281.306 E(ANGL)=385.476 | | E(IMPR)=88.918 E(VDW )=22.871 E(CDIH)=48.762 E(NOE )=16.180 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1628.510 E(kin)=781.851 temperature=975.081 | | Etotal =846.659 grad(E)=69.941 E(BOND)=286.043 E(ANGL)=388.838 | | E(IMPR)=91.963 E(VDW )=22.865 E(CDIH)=44.899 E(NOE )=12.051 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1615.989 E(kin)=831.626 temperature=1037.158 | | Etotal =784.363 grad(E)=63.076 E(BOND)=249.465 E(ANGL)=349.833 | | E(IMPR)=94.038 E(VDW )=22.063 E(CDIH)=51.070 E(NOE )=17.895 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1628.842 E(kin)=774.960 temperature=966.487 | | Etotal =853.882 grad(E)=68.351 E(BOND)=296.627 E(ANGL)=398.982 | | E(IMPR)=67.960 E(VDW )=20.149 E(CDIH)=50.220 E(NOE )=19.946 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1601.761 E(kin)=790.572 temperature=985.958 | | Etotal =811.189 grad(E)=68.191 E(BOND)=289.103 E(ANGL)=374.664 | | E(IMPR)=71.149 E(VDW )=18.926 E(CDIH)=38.838 E(NOE )=18.509 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1617.581 E(kin)=810.643 temperature=1010.989 | | Etotal =806.938 grad(E)=67.267 E(BOND)=247.466 E(ANGL)=393.142 | | E(IMPR)=91.631 E(VDW )=18.795 E(CDIH)=31.820 E(NOE )=24.085 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1599.360 E(kin)=795.488 temperature=992.088 | | Etotal =803.872 grad(E)=68.694 E(BOND)=298.024 E(ANGL)=354.179 | | E(IMPR)=77.786 E(VDW )=19.033 E(CDIH)=32.008 E(NOE )=22.842 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1628.916 E(kin)=824.982 temperature=1028.872 | | Etotal =803.934 grad(E)=69.083 E(BOND)=295.851 E(ANGL)=350.435 | | E(IMPR)=80.664 E(VDW )=20.703 E(CDIH)=33.429 E(NOE )=22.852 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1618.486 E(kin)=764.330 temperature=953.230 | | Etotal =854.156 grad(E)=71.251 E(BOND)=289.494 E(ANGL)=410.965 | | E(IMPR)=77.440 E(VDW )=23.093 E(CDIH)=34.107 E(NOE )=19.056 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1640.551 E(kin)=773.706 temperature=964.924 | | Etotal =866.845 grad(E)=71.643 E(BOND)=298.124 E(ANGL)=399.114 | | E(IMPR)=74.959 E(VDW )=25.187 E(CDIH)=41.090 E(NOE )=28.370 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1649.116 E(kin)=800.041 temperature=997.767 | | Etotal =849.075 grad(E)=66.088 E(BOND)=287.952 E(ANGL)=394.915 | | E(IMPR)=86.367 E(VDW )=26.198 E(CDIH)=34.711 E(NOE )=18.932 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1617.234 E(kin)=783.186 temperature=976.747 | | Etotal =834.047 grad(E)=68.128 E(BOND)=305.616 E(ANGL)=358.203 | | E(IMPR)=88.099 E(VDW )=26.342 E(CDIH)=39.548 E(NOE )=16.240 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1629.875 E(kin)=777.229 temperature=969.317 | | Etotal =852.646 grad(E)=69.336 E(BOND)=301.688 E(ANGL)=382.028 | | E(IMPR)=83.983 E(VDW )=24.967 E(CDIH)=44.731 E(NOE )=15.249 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1613.723 E(kin)=776.991 temperature=969.021 | | Etotal =836.731 grad(E)=69.002 E(BOND)=280.523 E(ANGL)=400.113 | | E(IMPR)=74.490 E(VDW )=23.571 E(CDIH)=44.392 E(NOE )=13.642 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1604.902 E(kin)=820.258 temperature=1022.980 | | Etotal =784.644 grad(E)=64.374 E(BOND)=270.534 E(ANGL)=356.317 | | E(IMPR)=78.771 E(VDW )=24.779 E(CDIH)=38.468 E(NOE )=15.774 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1605.636 E(kin)=794.249 temperature=990.543 | | Etotal =811.388 grad(E)=67.636 E(BOND)=297.417 E(ANGL)=343.222 | | E(IMPR)=83.827 E(VDW )=23.087 E(CDIH)=31.555 E(NOE )=32.279 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1605.712 E(kin)=807.966 temperature=1007.651 | | Etotal =797.746 grad(E)=67.428 E(BOND)=283.467 E(ANGL)=345.670 | | E(IMPR)=92.537 E(VDW )=23.240 E(CDIH)=33.054 E(NOE )=19.777 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1610.135 E(kin)=817.449 temperature=1019.477 | | Etotal =792.685 grad(E)=64.220 E(BOND)=254.335 E(ANGL)=374.764 | | E(IMPR)=97.199 E(VDW )=22.896 E(CDIH)=30.553 E(NOE )=12.938 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1613.174 E(kin)=799.463 temperature=997.046 | | Etotal =813.711 grad(E)=67.502 E(BOND)=273.731 E(ANGL)=392.739 | | E(IMPR)=81.670 E(VDW )=23.399 E(CDIH)=27.282 E(NOE )=14.889 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1608.550 E(kin)=795.199 temperature=991.729 | | Etotal =813.350 grad(E)=68.718 E(BOND)=272.013 E(ANGL)=401.255 | | E(IMPR)=76.788 E(VDW )=22.784 E(CDIH)=29.291 E(NOE )=11.220 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1614.450 E(kin)=809.724 temperature=1009.843 | | Etotal =804.726 grad(E)=67.519 E(BOND)=251.268 E(ANGL)=406.184 | | E(IMPR)=70.604 E(VDW )=23.725 E(CDIH)=32.828 E(NOE )=20.116 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1628.247 E(kin)=753.766 temperature=940.055 | | Etotal =874.481 grad(E)=72.199 E(BOND)=296.150 E(ANGL)=401.092 | | E(IMPR)=98.948 E(VDW )=23.673 E(CDIH)=34.681 E(NOE )=19.936 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1639.677 E(kin)=779.969 temperature=972.734 | | Etotal =859.708 grad(E)=72.360 E(BOND)=297.720 E(ANGL)=402.357 | | E(IMPR)=75.427 E(VDW )=24.026 E(CDIH)=46.069 E(NOE )=14.110 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1616.991 E(kin)=846.135 temperature=1055.252 | | Etotal =770.856 grad(E)=67.383 E(BOND)=274.475 E(ANGL)=347.077 | | E(IMPR)=75.311 E(VDW )=25.594 E(CDIH)=28.000 E(NOE )=20.400 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1656.008 E(kin)=850.991 temperature=1061.310 | | Etotal =805.016 grad(E)=66.595 E(BOND)=264.517 E(ANGL)=379.752 | | E(IMPR)=74.941 E(VDW )=24.267 E(CDIH)=33.134 E(NOE )=28.405 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1607.617 E(kin)=774.636 temperature=966.083 | | Etotal =832.981 grad(E)=69.064 E(BOND)=283.291 E(ANGL)=357.449 | | E(IMPR)=106.371 E(VDW )=21.755 E(CDIH)=31.606 E(NOE )=32.508 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1604.458 E(kin)=781.241 temperature=974.321 | | Etotal =823.217 grad(E)=68.778 E(BOND)=299.861 E(ANGL)=369.412 | | E(IMPR)=85.260 E(VDW )=21.430 E(CDIH)=27.718 E(NOE )=19.536 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1595.740 E(kin)=795.335 temperature=991.898 | | Etotal =800.405 grad(E)=68.409 E(BOND)=282.404 E(ANGL)=375.691 | | E(IMPR)=78.710 E(VDW )=21.750 E(CDIH)=26.991 E(NOE )=14.858 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1591.649 E(kin)=797.637 temperature=994.769 | | Etotal =794.011 grad(E)=66.067 E(BOND)=266.083 E(ANGL)=371.606 | | E(IMPR)=77.180 E(VDW )=21.996 E(CDIH)=30.696 E(NOE )=26.450 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1601.964 E(kin)=839.355 temperature=1046.797 | | Etotal =762.609 grad(E)=66.346 E(BOND)=273.977 E(ANGL)=329.604 | | E(IMPR)=68.941 E(VDW )=22.784 E(CDIH)=37.396 E(NOE )=29.906 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1605.635 E(kin)=782.753 temperature=976.206 | | Etotal =822.882 grad(E)=68.870 E(BOND)=287.547 E(ANGL)=383.680 | | E(IMPR)=83.994 E(VDW )=24.622 E(CDIH)=26.889 E(NOE )=16.151 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1615.503 E(kin)=825.391 temperature=1029.382 | | Etotal =790.111 grad(E)=67.011 E(BOND)=275.386 E(ANGL)=358.138 | | E(IMPR)=79.265 E(VDW )=26.057 E(CDIH)=28.218 E(NOE )=23.047 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1621.628 E(kin)=784.443 temperature=978.314 | | Etotal =837.185 grad(E)=70.278 E(BOND)=314.394 E(ANGL)=394.340 | | E(IMPR)=59.686 E(VDW )=25.069 E(CDIH)=24.232 E(NOE )=19.464 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1593.479 E(kin)=791.906 temperature=987.622 | | Etotal =801.572 grad(E)=67.107 E(BOND)=286.931 E(ANGL)=372.976 | | E(IMPR)=70.386 E(VDW )=28.158 E(CDIH)=28.626 E(NOE )=14.496 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1616.803 E(kin)=808.332 temperature=1008.107 | | Etotal =808.471 grad(E)=68.065 E(BOND)=293.006 E(ANGL)=374.130 | | E(IMPR)=64.904 E(VDW )=29.386 E(CDIH)=32.050 E(NOE )=14.996 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1612.335 E(kin)=820.032 temperature=1022.698 | | Etotal =792.303 grad(E)=67.147 E(BOND)=266.406 E(ANGL)=382.659 | | E(IMPR)=64.837 E(VDW )=32.596 E(CDIH)=35.547 E(NOE )=10.259 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1629.295 E(kin)=837.740 temperature=1044.783 | | Etotal =791.555 grad(E)=68.078 E(BOND)=267.980 E(ANGL)=369.376 | | E(IMPR)=78.452 E(VDW )=33.376 E(CDIH)=22.490 E(NOE )=19.880 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1618.628 E(kin)=744.348 temperature=928.310 | | Etotal =874.280 grad(E)=68.988 E(BOND)=293.727 E(ANGL)=433.130 | | E(IMPR)=75.724 E(VDW )=32.922 E(CDIH)=21.281 E(NOE )=17.497 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1599.382 E(kin)=829.601 temperature=1034.632 | | Etotal =769.782 grad(E)=66.995 E(BOND)=304.519 E(ANGL)=338.981 | | E(IMPR)=54.632 E(VDW )=30.756 E(CDIH)=24.103 E(NOE )=16.790 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1630.284 E(kin)=792.802 temperature=988.739 | | Etotal =837.482 grad(E)=68.253 E(BOND)=317.475 E(ANGL)=371.332 | | E(IMPR)=66.993 E(VDW )=29.177 E(CDIH)=28.083 E(NOE )=24.421 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1610.628 E(kin)=826.923 temperature=1031.293 | | Etotal =783.704 grad(E)=64.843 E(BOND)=261.810 E(ANGL)=399.390 | | E(IMPR)=64.941 E(VDW )=29.544 E(CDIH)=18.882 E(NOE )=9.138 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1594.290 E(kin)=786.836 temperature=981.299 | | Etotal =807.454 grad(E)=69.586 E(BOND)=284.570 E(ANGL)=390.446 | | E(IMPR)=60.601 E(VDW )=28.060 E(CDIH)=19.536 E(NOE )=24.241 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1603.007 E(kin)=784.454 temperature=978.328 | | Etotal =818.553 grad(E)=67.539 E(BOND)=259.225 E(ANGL)=407.975 | | E(IMPR)=78.972 E(VDW )=27.559 E(CDIH)=30.934 E(NOE )=13.888 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1624.860 E(kin)=755.501 temperature=942.219 | | Etotal =869.358 grad(E)=70.541 E(BOND)=302.562 E(ANGL)=426.048 | | E(IMPR)=68.502 E(VDW )=25.617 E(CDIH)=34.852 E(NOE )=11.778 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1628.526 E(kin)=817.986 temperature=1020.147 | | Etotal =810.540 grad(E)=68.411 E(BOND)=272.614 E(ANGL)=408.802 | | E(IMPR)=57.689 E(VDW )=24.869 E(CDIH)=29.574 E(NOE )=16.993 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1601.132 E(kin)=773.639 temperature=964.840 | | Etotal =827.492 grad(E)=70.062 E(BOND)=305.528 E(ANGL)=396.678 | | E(IMPR)=59.533 E(VDW )=22.974 E(CDIH)=25.296 E(NOE )=17.483 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1578.151 E(kin)=799.848 temperature=997.527 | | Etotal =778.302 grad(E)=67.697 E(BOND)=273.384 E(ANGL)=382.266 | | E(IMPR)=64.769 E(VDW )=19.304 E(CDIH)=23.746 E(NOE )=14.834 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1573.315 E(kin)=777.543 temperature=969.708 | | Etotal =795.773 grad(E)=67.485 E(BOND)=274.990 E(ANGL)=405.397 | | E(IMPR)=58.478 E(VDW )=18.481 E(CDIH)=23.371 E(NOE )=15.055 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1587.670 E(kin)=807.323 temperature=1006.849 | | Etotal =780.347 grad(E)=68.599 E(BOND)=302.295 E(ANGL)=356.942 | | E(IMPR)=68.595 E(VDW )=17.153 E(CDIH)=24.839 E(NOE )=10.524 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1580.603 E(kin)=784.195 temperature=978.005 | | Etotal =796.408 grad(E)=66.565 E(BOND)=262.778 E(ANGL)=392.935 | | E(IMPR)=81.368 E(VDW )=16.507 E(CDIH)=23.199 E(NOE )=19.621 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1596.817 E(kin)=837.303 temperature=1044.238 | | Etotal =759.514 grad(E)=69.308 E(BOND)=276.381 E(ANGL)=363.088 | | E(IMPR)=68.603 E(VDW )=16.205 E(CDIH)=25.347 E(NOE )=9.891 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1617.063 E(kin)=827.509 temperature=1032.023 | | Etotal =789.554 grad(E)=67.571 E(BOND)=276.808 E(ANGL)=394.576 | | E(IMPR)=66.432 E(VDW )=17.231 E(CDIH)=24.017 E(NOE )=10.490 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1617.500 E(kin)=798.755 temperature=996.163 | | Etotal =818.745 grad(E)=68.464 E(BOND)=290.449 E(ANGL)=404.761 | | E(IMPR)=71.066 E(VDW )=17.847 E(CDIH)=23.515 E(NOE )=11.106 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1598.868 E(kin)=812.273 temperature=1013.022 | | Etotal =786.595 grad(E)=69.349 E(BOND)=280.336 E(ANGL)=373.082 | | E(IMPR)=78.506 E(VDW )=18.785 E(CDIH)=24.737 E(NOE )=11.149 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1595.386 E(kin)=817.088 temperature=1019.027 | | Etotal =778.298 grad(E)=67.265 E(BOND)=266.939 E(ANGL)=384.837 | | E(IMPR)=60.364 E(VDW )=18.498 E(CDIH)=29.273 E(NOE )=18.387 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1604.641 E(kin)=800.758 temperature=998.662 | | Etotal =803.882 grad(E)=71.346 E(BOND)=273.273 E(ANGL)=402.068 | | E(IMPR)=60.832 E(VDW )=18.639 E(CDIH)=30.874 E(NOE )=18.198 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1585.168 E(kin)=795.196 temperature=991.724 | | Etotal =789.972 grad(E)=68.775 E(BOND)=277.810 E(ANGL)=400.879 | | E(IMPR)=48.829 E(VDW )=20.090 E(CDIH)=31.644 E(NOE )=10.720 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1593.873 E(kin)=792.249 temperature=988.049 | | Etotal =801.623 grad(E)=71.628 E(BOND)=276.202 E(ANGL)=395.285 | | E(IMPR)=64.558 E(VDW )=19.884 E(CDIH)=29.483 E(NOE )=16.211 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1580.781 E(kin)=808.117 temperature=1007.838 | | Etotal =772.664 grad(E)=68.569 E(BOND)=286.143 E(ANGL)=358.952 | | E(IMPR)=66.061 E(VDW )=20.756 E(CDIH)=24.831 E(NOE )=15.922 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1597.130 E(kin)=826.194 temperature=1030.383 | | Etotal =770.936 grad(E)=68.938 E(BOND)=265.813 E(ANGL)=386.805 | | E(IMPR)=54.533 E(VDW )=19.666 E(CDIH)=36.689 E(NOE )=7.431 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1599.276 E(kin)=822.739 temperature=1026.074 | | Etotal =776.537 grad(E)=68.993 E(BOND)=289.948 E(ANGL)=369.543 | | E(IMPR)=46.000 E(VDW )=19.294 E(CDIH)=35.989 E(NOE )=15.764 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1574.644 E(kin)=837.988 temperature=1045.092 | | Etotal =736.656 grad(E)=66.905 E(BOND)=277.240 E(ANGL)=347.764 | | E(IMPR)=60.966 E(VDW )=18.162 E(CDIH)=20.982 E(NOE )=11.543 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1596.838 E(kin)=808.866 temperature=1008.773 | | Etotal =787.972 grad(E)=67.777 E(BOND)=292.984 E(ANGL)=387.613 | | E(IMPR)=60.215 E(VDW )=18.727 E(CDIH)=15.324 E(NOE )=13.108 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1616.736 E(kin)=810.672 temperature=1011.025 | | Etotal =806.065 grad(E)=66.733 E(BOND)=274.502 E(ANGL)=399.042 | | E(IMPR)=84.760 E(VDW )=19.676 E(CDIH)=18.530 E(NOE )=9.556 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1602.526 E(kin)=813.673 temperature=1014.768 | | Etotal =788.853 grad(E)=65.970 E(BOND)=247.671 E(ANGL)=405.627 | | E(IMPR)=85.394 E(VDW )=17.711 E(CDIH)=18.519 E(NOE )=13.932 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1604.127 E(kin)=799.350 temperature=996.905 | | Etotal =804.777 grad(E)=68.933 E(BOND)=305.640 E(ANGL)=373.333 | | E(IMPR)=69.980 E(VDW )=19.066 E(CDIH)=24.070 E(NOE )=12.688 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1605.436 E(kin)=790.296 temperature=985.613 | | Etotal =815.140 grad(E)=69.826 E(BOND)=311.850 E(ANGL)=368.550 | | E(IMPR)=75.352 E(VDW )=19.647 E(CDIH)=21.898 E(NOE )=17.843 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1575.080 E(kin)=800.634 temperature=998.507 | | Etotal =774.445 grad(E)=66.314 E(BOND)=262.576 E(ANGL)=390.259 | | E(IMPR)=70.850 E(VDW )=16.571 E(CDIH)=18.286 E(NOE )=15.902 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1582.447 E(kin)=806.395 temperature=1005.691 | | Etotal =776.052 grad(E)=71.071 E(BOND)=284.323 E(ANGL)=369.312 | | E(IMPR)=81.402 E(VDW )=16.252 E(CDIH)=17.383 E(NOE )=7.380 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1575.395 E(kin)=820.719 temperature=1023.556 | | Etotal =754.676 grad(E)=67.773 E(BOND)=261.570 E(ANGL)=364.986 | | E(IMPR)=74.430 E(VDW )=17.277 E(CDIH)=21.663 E(NOE )=14.750 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1588.783 E(kin)=823.893 temperature=1027.514 | | Etotal =764.890 grad(E)=66.918 E(BOND)=231.835 E(ANGL)=402.337 | | E(IMPR)=78.940 E(VDW )=17.839 E(CDIH)=20.630 E(NOE )=13.308 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1617.055 E(kin)=773.307 temperature=964.426 | | Etotal =843.748 grad(E)=70.721 E(BOND)=328.861 E(ANGL)=394.131 | | E(IMPR)=65.994 E(VDW )=19.251 E(CDIH)=23.357 E(NOE )=12.155 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1601.096 E(kin)=814.963 temperature=1016.376 | | Etotal =786.133 grad(E)=66.885 E(BOND)=283.760 E(ANGL)=385.909 | | E(IMPR)=61.230 E(VDW )=17.411 E(CDIH)=22.145 E(NOE )=15.678 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1615.872 E(kin)=791.376 temperature=986.960 | | Etotal =824.496 grad(E)=68.343 E(BOND)=316.517 E(ANGL)=382.584 | | E(IMPR)=70.263 E(VDW )=17.612 E(CDIH)=20.377 E(NOE )=17.144 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1607.436 E(kin)=814.602 temperature=1015.926 | | Etotal =792.834 grad(E)=68.647 E(BOND)=302.386 E(ANGL)=365.689 | | E(IMPR)=61.498 E(VDW )=18.134 E(CDIH)=20.810 E(NOE )=24.318 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1601.375 E(kin)=771.149 temperature=961.735 | | Etotal =830.226 grad(E)=69.715 E(BOND)=329.191 E(ANGL)=357.083 | | E(IMPR)=77.337 E(VDW )=18.204 E(CDIH)=25.727 E(NOE )=22.684 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1581.160 E(kin)=762.027 temperature=950.358 | | Etotal =819.133 grad(E)=68.455 E(BOND)=317.927 E(ANGL)=377.300 | | E(IMPR)=75.134 E(VDW )=16.295 E(CDIH)=20.382 E(NOE )=12.095 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1602.306 E(kin)=787.144 temperature=981.683 | | Etotal =815.162 grad(E)=67.534 E(BOND)=333.111 E(ANGL)=343.719 | | E(IMPR)=98.411 E(VDW )=15.839 E(CDIH)=15.972 E(NOE )=8.110 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2853.429 E(kin)=729.475 temperature=909.761 | | Etotal =2123.954 grad(E)=151.113 E(BOND)=292.168 E(ANGL)=1030.483 | | E(IMPR)=744.224 E(VDW )=15.582 E(CDIH)=21.566 E(NOE )=19.931 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1770.855 E(kin)=863.399 temperature=1076.783 | | Etotal =907.457 grad(E)=95.625 E(BOND)=308.812 E(ANGL)=413.987 | | E(IMPR)=122.517 E(VDW )=15.061 E(CDIH)=22.554 E(NOE )=24.527 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1713.365 E(kin)=801.997 temperature=1000.207 | | Etotal =911.368 grad(E)=95.530 E(BOND)=342.901 E(ANGL)=376.175 | | E(IMPR)=137.046 E(VDW )=14.771 E(CDIH)=25.715 E(NOE )=14.759 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1742.097 E(kin)=754.353 temperature=940.788 | | Etotal =987.744 grad(E)=102.817 E(BOND)=304.917 E(ANGL)=472.065 | | E(IMPR)=144.290 E(VDW )=16.121 E(CDIH)=28.998 E(NOE )=21.353 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1723.221 E(kin)=793.950 temperature=990.171 | | Etotal =929.270 grad(E)=98.159 E(BOND)=329.708 E(ANGL)=419.143 | | E(IMPR)=116.258 E(VDW )=15.414 E(CDIH)=21.442 E(NOE )=27.305 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1709.505 E(kin)=755.495 temperature=942.212 | | Etotal =954.010 grad(E)=99.251 E(BOND)=345.302 E(ANGL)=432.346 | | E(IMPR)=124.226 E(VDW )=16.233 E(CDIH)=23.866 E(NOE )=12.038 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1714.403 E(kin)=844.776 temperature=1053.558 | | Etotal =869.627 grad(E)=97.704 E(BOND)=278.943 E(ANGL)=443.982 | | E(IMPR)=96.095 E(VDW )=17.155 E(CDIH)=21.222 E(NOE )=12.231 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1706.316 E(kin)=822.153 temperature=1025.344 | | Etotal =884.163 grad(E)=96.686 E(BOND)=256.755 E(ANGL)=451.573 | | E(IMPR)=122.777 E(VDW )=16.617 E(CDIH)=18.163 E(NOE )=18.278 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1703.887 E(kin)=821.340 temperature=1024.330 | | Etotal =882.546 grad(E)=97.522 E(BOND)=282.853 E(ANGL)=434.126 | | E(IMPR)=108.634 E(VDW )=16.710 E(CDIH)=19.345 E(NOE )=20.878 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1696.817 E(kin)=823.312 temperature=1026.790 | | Etotal =873.504 grad(E)=96.215 E(BOND)=286.412 E(ANGL)=418.842 | | E(IMPR)=113.184 E(VDW )=17.147 E(CDIH)=25.596 E(NOE )=12.323 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1677.794 E(kin)=827.568 temperature=1032.098 | | Etotal =850.226 grad(E)=92.204 E(BOND)=294.547 E(ANGL)=397.652 | | E(IMPR)=104.420 E(VDW )=17.193 E(CDIH)=23.511 E(NOE )=12.903 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1696.339 E(kin)=812.327 temperature=1013.089 | | Etotal =884.012 grad(E)=97.332 E(BOND)=307.031 E(ANGL)=406.949 | | E(IMPR)=113.682 E(VDW )=17.636 E(CDIH)=18.810 E(NOE )=19.905 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1715.114 E(kin)=813.060 temperature=1014.003 | | Etotal =902.055 grad(E)=99.251 E(BOND)=312.947 E(ANGL)=415.963 | | E(IMPR)=122.838 E(VDW )=18.037 E(CDIH)=22.350 E(NOE )=9.921 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1689.489 E(kin)=799.797 temperature=997.462 | | Etotal =889.693 grad(E)=99.262 E(BOND)=289.110 E(ANGL)=419.643 | | E(IMPR)=133.138 E(VDW )=18.088 E(CDIH)=18.031 E(NOE )=11.683 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1686.793 E(kin)=776.557 temperature=968.480 | | Etotal =910.235 grad(E)=101.040 E(BOND)=312.242 E(ANGL)=430.222 | | E(IMPR)=104.401 E(VDW )=19.484 E(CDIH)=19.106 E(NOE )=24.780 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1696.871 E(kin)=827.657 temperature=1032.208 | | Etotal =869.214 grad(E)=94.697 E(BOND)=297.458 E(ANGL)=404.098 | | E(IMPR)=110.389 E(VDW )=19.035 E(CDIH)=18.801 E(NOE )=19.434 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1722.968 E(kin)=800.477 temperature=998.310 | | Etotal =922.492 grad(E)=100.872 E(BOND)=314.698 E(ANGL)=447.665 | | E(IMPR)=102.601 E(VDW )=19.708 E(CDIH)=13.319 E(NOE )=24.501 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1741.171 E(kin)=731.950 temperature=912.847 | | Etotal =1009.222 grad(E)=105.909 E(BOND)=342.058 E(ANGL)=488.263 | | E(IMPR)=122.740 E(VDW )=19.585 E(CDIH)=14.152 E(NOE )=22.424 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1693.299 E(kin)=811.676 temperature=1012.278 | | Etotal =881.623 grad(E)=93.464 E(BOND)=263.875 E(ANGL)=436.332 | | E(IMPR)=129.139 E(VDW )=17.418 E(CDIH)=15.084 E(NOE )=19.776 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1690.291 E(kin)=805.274 temperature=1004.293 | | Etotal =885.017 grad(E)=97.108 E(BOND)=290.523 E(ANGL)=430.168 | | E(IMPR)=115.544 E(VDW )=18.333 E(CDIH)=14.662 E(NOE )=15.786 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1696.235 E(kin)=753.006 temperature=939.108 | | Etotal =943.229 grad(E)=100.159 E(BOND)=320.742 E(ANGL)=449.004 | | E(IMPR)=114.210 E(VDW )=17.474 E(CDIH)=19.195 E(NOE )=22.603 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1670.790 E(kin)=777.250 temperature=969.343 | | Etotal =893.540 grad(E)=94.914 E(BOND)=259.253 E(ANGL)=465.318 | | E(IMPR)=118.290 E(VDW )=15.707 E(CDIH)=18.920 E(NOE )=16.052 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1702.455 E(kin)=789.169 temperature=984.208 | | Etotal =913.285 grad(E)=100.176 E(BOND)=338.314 E(ANGL)=379.624 | | E(IMPR)=133.893 E(VDW )=14.815 E(CDIH)=27.056 E(NOE )=19.585 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1718.003 E(kin)=782.019 temperature=975.291 | | Etotal =935.984 grad(E)=101.419 E(BOND)=294.525 E(ANGL)=433.878 | | E(IMPR)=146.757 E(VDW )=14.021 E(CDIH)=30.075 E(NOE )=16.728 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1670.194 E(kin)=807.730 temperature=1007.356 | | Etotal =862.464 grad(E)=92.813 E(BOND)=311.904 E(ANGL)=392.200 | | E(IMPR)=107.029 E(VDW )=13.255 E(CDIH)=20.240 E(NOE )=17.836 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1676.361 E(kin)=809.806 temperature=1009.945 | | Etotal =866.556 grad(E)=92.838 E(BOND)=310.117 E(ANGL)=392.748 | | E(IMPR)=110.375 E(VDW )=12.356 E(CDIH)=22.103 E(NOE )=18.857 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1672.723 E(kin)=778.069 temperature=970.365 | | Etotal =894.653 grad(E)=99.102 E(BOND)=315.692 E(ANGL)=414.351 | | E(IMPR)=120.762 E(VDW )=13.003 E(CDIH)=18.924 E(NOE )=11.921 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1701.483 E(kin)=776.157 temperature=967.980 | | Etotal =925.326 grad(E)=98.879 E(BOND)=290.480 E(ANGL)=472.424 | | E(IMPR)=116.945 E(VDW )=13.650 E(CDIH)=12.170 E(NOE )=19.656 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1682.329 E(kin)=785.909 temperature=980.142 | | Etotal =896.420 grad(E)=97.503 E(BOND)=302.739 E(ANGL)=424.370 | | E(IMPR)=115.644 E(VDW )=15.491 E(CDIH)=14.840 E(NOE )=23.337 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1709.263 E(kin)=808.332 temperature=1008.106 | | Etotal =900.931 grad(E)=98.971 E(BOND)=303.704 E(ANGL)=433.059 | | E(IMPR)=101.890 E(VDW )=17.498 E(CDIH)=18.595 E(NOE )=26.186 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1693.520 E(kin)=781.521 temperature=974.670 | | Etotal =911.999 grad(E)=99.106 E(BOND)=301.664 E(ANGL)=423.448 | | E(IMPR)=124.385 E(VDW )=17.116 E(CDIH)=15.538 E(NOE )=29.849 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1695.694 E(kin)=782.727 temperature=976.174 | | Etotal =912.967 grad(E)=103.406 E(BOND)=329.314 E(ANGL)=411.819 | | E(IMPR)=112.114 E(VDW )=17.981 E(CDIH)=16.018 E(NOE )=25.721 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1702.256 E(kin)=771.080 temperature=961.648 | | Etotal =931.176 grad(E)=100.718 E(BOND)=315.352 E(ANGL)=434.425 | | E(IMPR)=120.217 E(VDW )=18.410 E(CDIH)=14.602 E(NOE )=28.170 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1701.302 E(kin)=807.608 temperature=1007.205 | | Etotal =893.694 grad(E)=97.829 E(BOND)=308.921 E(ANGL)=409.846 | | E(IMPR)=114.124 E(VDW )=18.193 E(CDIH)=15.692 E(NOE )=26.919 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1717.943 E(kin)=829.891 temperature=1034.994 | | Etotal =888.053 grad(E)=100.298 E(BOND)=304.787 E(ANGL)=387.729 | | E(IMPR)=139.334 E(VDW )=17.945 E(CDIH)=13.433 E(NOE )=24.824 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1684.398 E(kin)=813.746 temperature=1014.860 | | Etotal =870.652 grad(E)=98.261 E(BOND)=324.776 E(ANGL)=400.838 | | E(IMPR)=99.209 E(VDW )=15.878 E(CDIH)=10.366 E(NOE )=19.584 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1700.597 E(kin)=762.759 temperature=951.271 | | Etotal =937.838 grad(E)=105.379 E(BOND)=302.369 E(ANGL)=455.677 | | E(IMPR)=134.582 E(VDW )=15.094 E(CDIH)=11.875 E(NOE )=18.241 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1686.673 E(kin)=867.161 temperature=1081.475 | | Etotal =819.512 grad(E)=96.201 E(BOND)=272.859 E(ANGL)=394.522 | | E(IMPR)=111.623 E(VDW )=14.359 E(CDIH)=13.325 E(NOE )=12.823 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1698.912 E(kin)=806.153 temperature=1005.390 | | Etotal =892.758 grad(E)=102.067 E(BOND)=284.845 E(ANGL)=429.650 | | E(IMPR)=131.630 E(VDW )=13.463 E(CDIH)=13.739 E(NOE )=19.431 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1688.713 E(kin)=816.965 temperature=1018.874 | | Etotal =871.748 grad(E)=97.274 E(BOND)=295.840 E(ANGL)=437.908 | | E(IMPR)=93.616 E(VDW )=13.437 E(CDIH)=14.617 E(NOE )=16.330 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1694.967 E(kin)=834.129 temperature=1040.280 | | Etotal =860.837 grad(E)=96.064 E(BOND)=290.205 E(ANGL)=418.886 | | E(IMPR)=98.964 E(VDW )=13.246 E(CDIH)=14.140 E(NOE )=25.397 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1695.317 E(kin)=817.848 temperature=1019.975 | | Etotal =877.469 grad(E)=98.982 E(BOND)=312.036 E(ANGL)=402.609 | | E(IMPR)=118.937 E(VDW )=13.598 E(CDIH)=7.526 E(NOE )=22.762 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1693.628 E(kin)=816.394 temperature=1018.162 | | Etotal =877.234 grad(E)=92.159 E(BOND)=349.692 E(ANGL)=379.453 | | E(IMPR)=97.831 E(VDW )=14.565 E(CDIH)=15.694 E(NOE )=19.999 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1700.117 E(kin)=841.995 temperature=1050.090 | | Etotal =858.122 grad(E)=92.471 E(BOND)=262.015 E(ANGL)=421.977 | | E(IMPR)=116.243 E(VDW )=14.226 E(CDIH)=21.314 E(NOE )=22.346 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1697.779 E(kin)=810.645 temperature=1010.991 | | Etotal =887.135 grad(E)=94.107 E(BOND)=306.089 E(ANGL)=407.324 | | E(IMPR)=112.594 E(VDW )=14.281 E(CDIH)=22.896 E(NOE )=23.951 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1709.222 E(kin)=833.406 temperature=1039.378 | | Etotal =875.816 grad(E)=98.549 E(BOND)=297.152 E(ANGL)=419.357 | | E(IMPR)=103.762 E(VDW )=13.854 E(CDIH)=22.425 E(NOE )=19.265 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1662.236 E(kin)=808.737 temperature=1008.612 | | Etotal =853.499 grad(E)=91.703 E(BOND)=299.123 E(ANGL)=395.889 | | E(IMPR)=109.565 E(VDW )=13.166 E(CDIH)=18.028 E(NOE )=17.728 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1709.082 E(kin)=760.713 temperature=948.719 | | Etotal =948.369 grad(E)=103.511 E(BOND)=320.843 E(ANGL)=459.027 | | E(IMPR)=123.910 E(VDW )=13.989 E(CDIH)=21.494 E(NOE )=9.106 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1674.125 E(kin)=787.740 temperature=982.425 | | Etotal =886.385 grad(E)=93.517 E(BOND)=271.853 E(ANGL)=416.858 | | E(IMPR)=130.470 E(VDW )=13.982 E(CDIH)=25.283 E(NOE )=27.939 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1718.356 E(kin)=816.182 temperature=1017.897 | | Etotal =902.174 grad(E)=94.151 E(BOND)=315.676 E(ANGL)=379.621 | | E(IMPR)=137.862 E(VDW )=15.200 E(CDIH)=22.829 E(NOE )=30.985 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1687.159 E(kin)=802.278 temperature=1000.556 | | Etotal =884.882 grad(E)=93.156 E(BOND)=278.513 E(ANGL)=442.173 | | E(IMPR)=111.939 E(VDW )=15.635 E(CDIH)=18.185 E(NOE )=18.436 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1687.484 E(kin)=820.120 temperature=1022.809 | | Etotal =867.364 grad(E)=93.712 E(BOND)=241.396 E(ANGL)=467.558 | | E(IMPR)=96.167 E(VDW )=13.708 E(CDIH)=18.129 E(NOE )=30.405 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1667.493 E(kin)=786.929 temperature=981.415 | | Etotal =880.564 grad(E)=93.966 E(BOND)=282.566 E(ANGL)=433.807 | | E(IMPR)=109.318 E(VDW )=12.659 E(CDIH)=14.942 E(NOE )=27.271 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1694.678 E(kin)=784.479 temperature=978.359 | | Etotal =910.199 grad(E)=100.647 E(BOND)=304.313 E(ANGL)=432.858 | | E(IMPR)=119.920 E(VDW )=13.836 E(CDIH)=17.127 E(NOE )=22.144 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1661.125 E(kin)=782.016 temperature=975.287 | | Etotal =879.109 grad(E)=95.134 E(BOND)=339.890 E(ANGL)=392.838 | | E(IMPR)=89.198 E(VDW )=13.788 E(CDIH)=18.604 E(NOE )=24.792 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1676.668 E(kin)=804.551 temperature=1003.391 | | Etotal =872.117 grad(E)=94.362 E(BOND)=307.700 E(ANGL)=431.200 | | E(IMPR)=83.655 E(VDW )=15.934 E(CDIH)=11.627 E(NOE )=22.001 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1697.112 E(kin)=807.529 temperature=1007.106 | | Etotal =889.583 grad(E)=93.066 E(BOND)=374.414 E(ANGL)=361.719 | | E(IMPR)=87.178 E(VDW )=14.651 E(CDIH)=17.409 E(NOE )=34.212 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1697.562 E(kin)=809.076 temperature=1009.035 | | Etotal =888.486 grad(E)=93.642 E(BOND)=296.517 E(ANGL)=432.019 | | E(IMPR)=104.288 E(VDW )=14.577 E(CDIH)=19.443 E(NOE )=21.642 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1704.488 E(kin)=835.292 temperature=1041.730 | | Etotal =869.196 grad(E)=94.361 E(BOND)=306.384 E(ANGL)=411.660 | | E(IMPR)=102.056 E(VDW )=12.852 E(CDIH)=13.731 E(NOE )=22.512 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1700.030 E(kin)=796.836 temperature=993.770 | | Etotal =903.194 grad(E)=100.029 E(BOND)=277.668 E(ANGL)=414.918 | | E(IMPR)=161.600 E(VDW )=12.168 E(CDIH)=10.950 E(NOE )=25.888 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1693.159 E(kin)=820.045 temperature=1022.714 | | Etotal =873.115 grad(E)=96.060 E(BOND)=305.427 E(ANGL)=396.706 | | E(IMPR)=119.472 E(VDW )=12.864 E(CDIH)=11.360 E(NOE )=27.286 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1680.510 E(kin)=781.650 temperature=974.831 | | Etotal =898.859 grad(E)=99.417 E(BOND)=299.485 E(ANGL)=452.700 | | E(IMPR)=107.964 E(VDW )=13.220 E(CDIH)=15.788 E(NOE )=9.701 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1718.957 E(kin)=794.264 temperature=990.563 | | Etotal =924.693 grad(E)=98.362 E(BOND)=324.731 E(ANGL)=429.489 | | E(IMPR)=109.350 E(VDW )=13.868 E(CDIH)=15.936 E(NOE )=31.319 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1714.282 E(kin)=797.430 temperature=994.511 | | Etotal =916.852 grad(E)=101.189 E(BOND)=334.213 E(ANGL)=412.380 | | E(IMPR)=111.746 E(VDW )=16.529 E(CDIH)=12.493 E(NOE )=29.491 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1713.888 E(kin)=810.180 temperature=1010.412 | | Etotal =903.708 grad(E)=99.468 E(BOND)=309.549 E(ANGL)=424.248 | | E(IMPR)=113.331 E(VDW )=17.220 E(CDIH)=10.685 E(NOE )=28.675 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1706.883 E(kin)=798.997 temperature=996.464 | | Etotal =907.887 grad(E)=98.070 E(BOND)=295.072 E(ANGL)=463.070 | | E(IMPR)=100.124 E(VDW )=17.636 E(CDIH)=10.210 E(NOE )=21.774 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1718.478 E(kin)=786.478 temperature=980.852 | | Etotal =932.000 grad(E)=101.462 E(BOND)=357.177 E(ANGL)=424.309 | | E(IMPR)=103.219 E(VDW )=15.085 E(CDIH)=10.076 E(NOE )=22.134 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1689.971 E(kin)=795.971 temperature=992.692 | | Etotal =894.000 grad(E)=97.332 E(BOND)=335.333 E(ANGL)=396.139 | | E(IMPR)=107.186 E(VDW )=13.044 E(CDIH)=17.315 E(NOE )=24.983 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1689.033 E(kin)=750.111 temperature=935.496 | | Etotal =938.922 grad(E)=100.669 E(BOND)=278.614 E(ANGL)=504.342 | | E(IMPR)=120.242 E(VDW )=12.432 E(CDIH)=13.835 E(NOE )=9.457 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1671.234 E(kin)=817.722 temperature=1019.817 | | Etotal =853.513 grad(E)=96.729 E(BOND)=259.549 E(ANGL)=436.044 | | E(IMPR)=108.016 E(VDW )=12.381 E(CDIH)=9.723 E(NOE )=27.799 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1694.822 E(kin)=800.363 temperature=998.168 | | Etotal =894.459 grad(E)=98.833 E(BOND)=292.824 E(ANGL)=456.165 | | E(IMPR)=96.354 E(VDW )=12.624 E(CDIH)=14.983 E(NOE )=21.510 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1733.577 E(kin)=814.347 temperature=1015.609 | | Etotal =919.230 grad(E)=99.648 E(BOND)=277.421 E(ANGL)=466.817 | | E(IMPR)=109.830 E(VDW )=12.636 E(CDIH)=15.186 E(NOE )=37.339 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1758.269 E(kin)=819.246 temperature=1021.718 | | Etotal =939.023 grad(E)=104.743 E(BOND)=349.603 E(ANGL)=437.678 | | E(IMPR)=109.169 E(VDW )=14.740 E(CDIH)=14.394 E(NOE )=13.440 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1712.367 E(kin)=802.380 temperature=1000.684 | | Etotal =909.987 grad(E)=100.051 E(BOND)=296.224 E(ANGL)=452.265 | | E(IMPR)=105.239 E(VDW )=14.751 E(CDIH)=18.431 E(NOE )=23.076 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1723.165 E(kin)=751.091 temperature=936.719 | | Etotal =972.074 grad(E)=103.754 E(BOND)=302.201 E(ANGL)=478.466 | | E(IMPR)=126.661 E(VDW )=15.774 E(CDIH)=22.027 E(NOE )=26.944 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1725.915 E(kin)=877.168 temperature=1093.955 | | Etotal =848.747 grad(E)=98.366 E(BOND)=271.751 E(ANGL)=417.459 | | E(IMPR)=107.117 E(VDW )=16.476 E(CDIH)=16.048 E(NOE )=19.896 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1699.697 E(kin)=867.723 temperature=1082.176 | | Etotal =831.974 grad(E)=97.505 E(BOND)=281.208 E(ANGL)=394.584 | | E(IMPR)=107.863 E(VDW )=17.397 E(CDIH)=14.745 E(NOE )=16.178 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1721.122 E(kin)=743.859 temperature=927.700 | | Etotal =977.263 grad(E)=101.833 E(BOND)=341.054 E(ANGL)=494.212 | | E(IMPR)=91.914 E(VDW )=15.927 E(CDIH)=16.039 E(NOE )=18.117 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1689.438 E(kin)=811.812 temperature=1012.447 | | Etotal =877.626 grad(E)=98.631 E(BOND)=295.022 E(ANGL)=418.201 | | E(IMPR)=115.326 E(VDW )=16.083 E(CDIH)=13.823 E(NOE )=19.171 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1689.997 E(kin)=781.134 temperature=974.187 | | Etotal =908.864 grad(E)=101.376 E(BOND)=290.422 E(ANGL)=439.767 | | E(IMPR)=135.385 E(VDW )=16.402 E(CDIH)=9.889 E(NOE )=16.998 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1706.907 E(kin)=769.765 temperature=960.009 | | Etotal =937.141 grad(E)=103.306 E(BOND)=321.025 E(ANGL)=450.123 | | E(IMPR)=114.385 E(VDW )=16.518 E(CDIH)=12.285 E(NOE )=22.806 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1703.108 E(kin)=777.310 temperature=969.418 | | Etotal =925.798 grad(E)=101.670 E(BOND)=323.022 E(ANGL)=456.687 | | E(IMPR)=99.887 E(VDW )=16.472 E(CDIH)=15.007 E(NOE )=14.722 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1698.635 E(kin)=794.234 temperature=990.525 | | Etotal =904.401 grad(E)=101.227 E(BOND)=264.257 E(ANGL)=485.477 | | E(IMPR)=90.945 E(VDW )=17.058 E(CDIH)=17.712 E(NOE )=28.951 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1720.455 E(kin)=811.775 temperature=1012.401 | | Etotal =908.681 grad(E)=99.414 E(BOND)=294.250 E(ANGL)=451.324 | | E(IMPR)=106.897 E(VDW )=19.098 E(CDIH)=21.442 E(NOE )=15.669 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1679.541 E(kin)=844.968 temperature=1053.797 | | Etotal =834.573 grad(E)=95.169 E(BOND)=284.171 E(ANGL)=400.186 | | E(IMPR)=106.597 E(VDW )=18.613 E(CDIH)=12.657 E(NOE )=12.349 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1712.139 E(kin)=819.610 temperature=1022.172 | | Etotal =892.529 grad(E)=100.599 E(BOND)=305.147 E(ANGL)=427.366 | | E(IMPR)=105.813 E(VDW )=19.852 E(CDIH)=13.740 E(NOE )=20.610 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1723.991 E(kin)=781.445 temperature=974.575 | | Etotal =942.546 grad(E)=100.182 E(BOND)=307.829 E(ANGL)=478.664 | | E(IMPR)=101.874 E(VDW )=19.618 E(CDIH)=18.098 E(NOE )=16.462 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1698.947 E(kin)=837.886 temperature=1044.965 | | Etotal =861.062 grad(E)=96.740 E(BOND)=285.440 E(ANGL)=422.467 | | E(IMPR)=96.571 E(VDW )=18.037 E(CDIH)=13.657 E(NOE )=24.889 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1712.917 E(kin)=819.265 temperature=1021.742 | | Etotal =893.652 grad(E)=94.515 E(BOND)=288.682 E(ANGL)=424.320 | | E(IMPR)=107.235 E(VDW )=16.717 E(CDIH)=15.567 E(NOE )=41.132 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1701.874 E(kin)=812.430 temperature=1013.218 | | Etotal =889.444 grad(E)=98.588 E(BOND)=332.559 E(ANGL)=407.237 | | E(IMPR)=99.314 E(VDW )=18.076 E(CDIH)=14.893 E(NOE )=17.364 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1695.871 E(kin)=811.053 temperature=1011.501 | | Etotal =884.818 grad(E)=98.262 E(BOND)=300.950 E(ANGL)=451.266 | | E(IMPR)=84.668 E(VDW )=18.826 E(CDIH)=9.816 E(NOE )=19.292 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1696.147 E(kin)=753.078 temperature=939.197 | | Etotal =943.069 grad(E)=103.600 E(BOND)=333.856 E(ANGL)=446.091 | | E(IMPR)=104.604 E(VDW )=18.263 E(CDIH)=11.159 E(NOE )=29.096 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1680.218 E(kin)=840.319 temperature=1047.999 | | Etotal =839.899 grad(E)=97.082 E(BOND)=285.155 E(ANGL)=402.568 | | E(IMPR)=105.444 E(VDW )=18.434 E(CDIH)=12.847 E(NOE )=15.450 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1703.111 E(kin)=823.195 temperature=1026.643 | | Etotal =879.916 grad(E)=100.430 E(BOND)=286.155 E(ANGL)=446.320 | | E(IMPR)=107.082 E(VDW )=19.022 E(CDIH)=14.238 E(NOE )=7.098 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1696.311 E(kin)=836.728 temperature=1043.521 | | Etotal =859.582 grad(E)=100.368 E(BOND)=305.230 E(ANGL)=390.900 | | E(IMPR)=118.118 E(VDW )=17.387 E(CDIH)=12.332 E(NOE )=15.616 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1704.287 E(kin)=805.539 temperature=1004.623 | | Etotal =898.748 grad(E)=102.743 E(BOND)=322.507 E(ANGL)=391.814 | | E(IMPR)=133.730 E(VDW )=17.204 E(CDIH)=10.783 E(NOE )=22.710 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1708.440 E(kin)=799.205 temperature=996.724 | | Etotal =909.235 grad(E)=102.530 E(BOND)=288.134 E(ANGL)=470.098 | | E(IMPR)=104.332 E(VDW )=16.242 E(CDIH)=10.203 E(NOE )=20.226 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1700.909 E(kin)=807.037 temperature=1006.492 | | Etotal =893.872 grad(E)=97.907 E(BOND)=327.891 E(ANGL)=412.576 | | E(IMPR)=109.066 E(VDW )=15.496 E(CDIH)=11.456 E(NOE )=17.386 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1698.462 E(kin)=840.645 temperature=1048.406 | | Etotal =857.817 grad(E)=99.613 E(BOND)=277.520 E(ANGL)=431.840 | | E(IMPR)=97.826 E(VDW )=15.481 E(CDIH)=15.935 E(NOE )=19.215 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1688.119 E(kin)=793.120 temperature=989.136 | | Etotal =894.999 grad(E)=101.386 E(BOND)=271.061 E(ANGL)=479.666 | | E(IMPR)=99.384 E(VDW )=14.959 E(CDIH)=13.326 E(NOE )=16.603 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1701.967 E(kin)=781.152 temperature=974.210 | | Etotal =920.815 grad(E)=103.348 E(BOND)=366.188 E(ANGL)=379.526 | | E(IMPR)=124.572 E(VDW )=16.170 E(CDIH)=11.792 E(NOE )=22.568 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1687.758 E(kin)=828.948 temperature=1033.818 | | Etotal =858.810 grad(E)=98.058 E(BOND)=294.562 E(ANGL)=417.990 | | E(IMPR)=102.917 E(VDW )=15.985 E(CDIH)=14.601 E(NOE )=12.756 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1680.249 E(kin)=802.675 temperature=1001.052 | | Etotal =877.573 grad(E)=100.759 E(BOND)=281.583 E(ANGL)=446.668 | | E(IMPR)=105.765 E(VDW )=17.361 E(CDIH)=12.538 E(NOE )=13.657 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1719.116 E(kin)=827.639 temperature=1032.186 | | Etotal =891.476 grad(E)=101.600 E(BOND)=275.014 E(ANGL)=467.208 | | E(IMPR)=101.977 E(VDW )=17.039 E(CDIH)=11.865 E(NOE )=18.374 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1708.172 E(kin)=785.728 temperature=979.917 | | Etotal =922.444 grad(E)=100.832 E(BOND)=322.957 E(ANGL)=433.382 | | E(IMPR)=108.451 E(VDW )=16.704 E(CDIH)=11.272 E(NOE )=29.678 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1692.262 E(kin)=803.885 temperature=1002.561 | | Etotal =888.377 grad(E)=99.888 E(BOND)=299.504 E(ANGL)=424.021 | | E(IMPR)=107.231 E(VDW )=15.400 E(CDIH)=16.447 E(NOE )=25.774 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1718.286 E(kin)=791.341 temperature=986.917 | | Etotal =926.945 grad(E)=102.603 E(BOND)=310.366 E(ANGL)=432.653 | | E(IMPR)=120.388 E(VDW )=15.029 E(CDIH)=15.836 E(NOE )=32.672 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1708.963 E(kin)=824.580 temperature=1028.371 | | Etotal =884.383 grad(E)=100.300 E(BOND)=320.743 E(ANGL)=414.101 | | E(IMPR)=94.849 E(VDW )=16.621 E(CDIH)=12.049 E(NOE )=26.020 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1706.446 E(kin)=759.296 temperature=946.952 | | Etotal =947.150 grad(E)=103.003 E(BOND)=275.039 E(ANGL)=508.644 | | E(IMPR)=111.095 E(VDW )=16.184 E(CDIH)=12.564 E(NOE )=23.625 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1713.357 E(kin)=815.568 temperature=1017.132 | | Etotal =897.789 grad(E)=105.756 E(BOND)=308.994 E(ANGL)=416.905 | | E(IMPR)=120.595 E(VDW )=16.103 E(CDIH)=13.743 E(NOE )=21.448 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1692.839 E(kin)=794.669 temperature=991.067 | | Etotal =898.171 grad(E)=101.619 E(BOND)=319.513 E(ANGL)=403.497 | | E(IMPR)=111.008 E(VDW )=17.999 E(CDIH)=13.042 E(NOE )=33.113 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1718.673 E(kin)=795.105 temperature=991.612 | | Etotal =923.568 grad(E)=103.281 E(BOND)=312.881 E(ANGL)=434.285 | | E(IMPR)=122.473 E(VDW )=17.734 E(CDIH)=13.487 E(NOE )=22.709 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1694.416 E(kin)=822.720 temperature=1026.050 | | Etotal =871.697 grad(E)=99.010 E(BOND)=320.342 E(ANGL)=398.368 | | E(IMPR)=106.490 E(VDW )=17.467 E(CDIH)=15.507 E(NOE )=13.523 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1699.157 E(kin)=799.548 temperature=997.152 | | Etotal =899.609 grad(E)=99.497 E(BOND)=338.838 E(ANGL)=412.726 | | E(IMPR)=89.904 E(VDW )=18.167 E(CDIH)=14.882 E(NOE )=25.091 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1697.147 E(kin)=814.915 temperature=1016.317 | | Etotal =882.232 grad(E)=98.800 E(BOND)=285.921 E(ANGL)=434.614 | | E(IMPR)=115.788 E(VDW )=17.465 E(CDIH)=14.191 E(NOE )=14.253 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1686.906 E(kin)=811.397 temperature=1011.929 | | Etotal =875.509 grad(E)=100.759 E(BOND)=267.315 E(ANGL)=452.563 | | E(IMPR)=108.436 E(VDW )=17.382 E(CDIH)=18.792 E(NOE )=11.022 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1697.788 E(kin)=805.996 temperature=1005.193 | | Etotal =891.792 grad(E)=99.006 E(BOND)=261.555 E(ANGL)=450.244 | | E(IMPR)=115.215 E(VDW )=16.270 E(CDIH)=21.244 E(NOE )=27.265 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1693.901 E(kin)=813.484 temperature=1014.533 | | Etotal =880.417 grad(E)=99.451 E(BOND)=301.234 E(ANGL)=409.243 | | E(IMPR)=114.704 E(VDW )=15.610 E(CDIH)=15.939 E(NOE )=23.687 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1721.173 E(kin)=802.785 temperature=1001.189 | | Etotal =918.388 grad(E)=103.351 E(BOND)=314.314 E(ANGL)=453.137 | | E(IMPR)=88.498 E(VDW )=17.143 E(CDIH)=18.061 E(NOE )=27.234 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1703.552 E(kin)=831.461 temperature=1036.952 | | Etotal =872.091 grad(E)=100.593 E(BOND)=278.853 E(ANGL)=414.610 | | E(IMPR)=125.889 E(VDW )=17.424 E(CDIH)=18.884 E(NOE )=16.430 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1700.693 E(kin)=805.894 temperature=1005.066 | | Etotal =894.799 grad(E)=101.970 E(BOND)=284.756 E(ANGL)=444.763 | | E(IMPR)=115.046 E(VDW )=18.809 E(CDIH)=17.387 E(NOE )=14.038 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1702.711 E(kin)=790.216 temperature=985.514 | | Etotal =912.495 grad(E)=98.053 E(BOND)=291.082 E(ANGL)=429.495 | | E(IMPR)=126.288 E(VDW )=20.803 E(CDIH)=18.041 E(NOE )=26.786 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1714.378 E(kin)=817.571 temperature=1019.630 | | Etotal =896.807 grad(E)=97.586 E(BOND)=283.823 E(ANGL)=441.608 | | E(IMPR)=105.301 E(VDW )=21.728 E(CDIH)=17.852 E(NOE )=26.494 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1728.739 E(kin)=793.221 temperature=989.261 | | Etotal =935.518 grad(E)=103.029 E(BOND)=311.980 E(ANGL)=464.182 | | E(IMPR)=110.822 E(VDW )=22.231 E(CDIH)=12.294 E(NOE )=14.009 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1691.494 E(kin)=858.663 temperature=1070.877 | | Etotal =832.831 grad(E)=96.422 E(BOND)=282.098 E(ANGL)=388.938 | | E(IMPR)=101.450 E(VDW )=22.681 E(CDIH)=12.007 E(NOE )=25.658 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1698.040 E(kin)=749.491 temperature=934.723 | | Etotal =948.549 grad(E)=101.290 E(BOND)=355.989 E(ANGL)=430.040 | | E(IMPR)=103.184 E(VDW )=22.880 E(CDIH)=10.443 E(NOE )=26.012 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1701.175 E(kin)=821.971 temperature=1025.117 | | Etotal =879.204 grad(E)=99.301 E(BOND)=305.260 E(ANGL)=413.353 | | E(IMPR)=97.856 E(VDW )=21.857 E(CDIH)=15.050 E(NOE )=25.828 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1729.718 E(kin)=787.170 temperature=981.715 | | Etotal =942.548 grad(E)=102.853 E(BOND)=349.682 E(ANGL)=427.359 | | E(IMPR)=97.506 E(VDW )=20.940 E(CDIH)=14.445 E(NOE )=32.617 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1708.665 E(kin)=835.360 temperature=1041.815 | | Etotal =873.304 grad(E)=100.257 E(BOND)=311.974 E(ANGL)=414.498 | | E(IMPR)=83.283 E(VDW )=20.693 E(CDIH)=14.951 E(NOE )=27.905 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1699.673 E(kin)=806.328 temperature=1005.608 | | Etotal =893.344 grad(E)=99.586 E(BOND)=323.760 E(ANGL)=416.233 | | E(IMPR)=92.284 E(VDW )=20.537 E(CDIH)=11.631 E(NOE )=28.900 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1717.367 E(kin)=801.267 temperature=999.296 | | Etotal =916.099 grad(E)=100.897 E(BOND)=343.443 E(ANGL)=391.760 | | E(IMPR)=115.974 E(VDW )=20.727 E(CDIH)=11.431 E(NOE )=32.765 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1716.554 E(kin)=787.106 temperature=981.635 | | Etotal =929.448 grad(E)=104.191 E(BOND)=321.889 E(ANGL)=440.274 | | E(IMPR)=107.689 E(VDW )=19.416 E(CDIH)=20.595 E(NOE )=19.585 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1684.086 E(kin)=802.743 temperature=1001.137 | | Etotal =881.343 grad(E)=100.137 E(BOND)=273.070 E(ANGL)=427.657 | | E(IMPR)=122.127 E(VDW )=18.111 E(CDIH)=16.295 E(NOE )=24.083 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1679.969 E(kin)=769.822 temperature=960.079 | | Etotal =910.147 grad(E)=103.210 E(BOND)=292.580 E(ANGL)=455.913 | | E(IMPR)=125.502 E(VDW )=16.863 E(CDIH)=9.330 E(NOE )=9.958 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2088.775 E(kin)=784.573 temperature=978.476 | | Etotal =1304.201 grad(E)=105.285 E(BOND)=289.970 E(ANGL)=432.561 | | E(IMPR)=119.445 E(VDW )=10.234 E(CDIH)=435.430 E(NOE )=16.561 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1643.184 E(kin)=773.522 temperature=964.694 | | Etotal =869.662 grad(E)=88.467 E(BOND)=276.046 E(ANGL)=398.924 | | E(IMPR)=88.730 E(VDW )=11.926 E(CDIH)=32.084 E(NOE )=61.951 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01547 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1647.240 E(kin)=773.522 temperature=964.694 | | Etotal =873.718 grad(E)=88.470 E(BOND)=276.046 E(ANGL)=398.924 | | E(IMPR)=88.730 E(VDW )=15.982 E(CDIH)=32.084 E(NOE )=61.951 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1583.690 E(kin)=723.659 temperature=902.507 | | Etotal =860.031 grad(E)=87.728 E(BOND)=239.059 E(ANGL)=413.700 | | E(IMPR)=95.846 E(VDW )=25.753 E(CDIH)=32.088 E(NOE )=53.584 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00279 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1592.862 E(kin)=723.659 temperature=902.507 | | Etotal =869.203 grad(E)=87.730 E(BOND)=239.059 E(ANGL)=413.700 | | E(IMPR)=95.846 E(VDW )=34.925 E(CDIH)=32.088 E(NOE )=53.584 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1519.510 E(kin)=650.891 temperature=811.756 | | Etotal =868.619 grad(E)=90.948 E(BOND)=234.205 E(ANGL)=403.735 | | E(IMPR)=108.592 E(VDW )=15.800 E(CDIH)=34.762 E(NOE )=71.525 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.955007 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1524.708 E(kin)=650.891 temperature=811.756 | | Etotal =873.817 grad(E)=90.947 E(BOND)=234.205 E(ANGL)=403.735 | | E(IMPR)=108.592 E(VDW )=20.998 E(CDIH)=34.762 E(NOE )=71.525 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1399.067 E(kin)=619.659 temperature=772.805 | | Etotal =779.408 grad(E)=89.640 E(BOND)=216.262 E(ANGL)=377.071 | | E(IMPR)=81.630 E(VDW )=17.971 E(CDIH)=39.204 E(NOE )=47.270 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966006 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1404.715 E(kin)=619.659 temperature=772.805 | | Etotal =785.056 grad(E)=89.645 E(BOND)=216.262 E(ANGL)=377.071 | | E(IMPR)=81.630 E(VDW )=23.619 E(CDIH)=39.204 E(NOE )=47.270 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1297.721 E(kin)=617.923 temperature=770.639 | | Etotal =679.798 grad(E)=77.367 E(BOND)=195.286 E(ANGL)=315.056 | | E(IMPR)=84.127 E(VDW )=19.663 E(CDIH)=13.562 E(NOE )=52.104 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02752 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1303.723 E(kin)=617.923 temperature=770.639 | | Etotal =685.800 grad(E)=77.370 E(BOND)=195.286 E(ANGL)=315.056 | | E(IMPR)=84.127 E(VDW )=25.665 E(CDIH)=13.562 E(NOE )=52.104 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1252.408 E(kin)=553.117 temperature=689.817 | | Etotal =699.291 grad(E)=82.209 E(BOND)=218.519 E(ANGL)=316.186 | | E(IMPR)=66.510 E(VDW )=23.500 E(CDIH)=22.686 E(NOE )=51.890 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985453 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1259.454 E(kin)=553.117 temperature=689.817 | | Etotal =706.337 grad(E)=82.215 E(BOND)=218.519 E(ANGL)=316.186 | | E(IMPR)=66.510 E(VDW )=30.545 E(CDIH)=22.686 E(NOE )=51.890 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1171.468 E(kin)=506.136 temperature=631.224 | | Etotal =665.332 grad(E)=81.097 E(BOND)=201.048 E(ANGL)=294.389 | | E(IMPR)=80.134 E(VDW )=17.945 E(CDIH)=19.040 E(NOE )=52.776 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971115 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1176.176 E(kin)=506.136 temperature=631.224 | | Etotal =670.041 grad(E)=81.114 E(BOND)=201.048 E(ANGL)=294.389 | | E(IMPR)=80.134 E(VDW )=22.653 E(CDIH)=19.040 E(NOE )=52.776 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1093.228 E(kin)=477.500 temperature=595.511 | | Etotal =615.728 grad(E)=77.738 E(BOND)=171.716 E(ANGL)=276.090 | | E(IMPR)=66.825 E(VDW )=23.291 E(CDIH)=18.537 E(NOE )=59.270 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992519 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1099.435 E(kin)=477.500 temperature=595.511 | | Etotal =621.935 grad(E)=77.753 E(BOND)=171.716 E(ANGL)=276.090 | | E(IMPR)=66.825 E(VDW )=29.498 E(CDIH)=18.537 E(NOE )=59.270 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1020.931 E(kin)=436.067 temperature=543.839 | | Etotal =584.863 grad(E)=75.736 E(BOND)=172.144 E(ANGL)=265.707 | | E(IMPR)=66.303 E(VDW )=18.950 E(CDIH)=9.653 E(NOE )=52.106 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988798 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1024.813 E(kin)=436.067 temperature=543.839 | | Etotal =588.746 grad(E)=75.749 E(BOND)=172.144 E(ANGL)=265.707 | | E(IMPR)=66.303 E(VDW )=22.833 E(CDIH)=9.653 E(NOE )=52.106 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=913.400 E(kin)=409.442 temperature=510.634 | | Etotal =503.957 grad(E)=66.968 E(BOND)=131.021 E(ANGL)=227.498 | | E(IMPR)=52.661 E(VDW )=27.220 E(CDIH)=14.062 E(NOE )=51.495 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02127 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=919.844 E(kin)=409.442 temperature=510.634 | | Etotal =510.402 grad(E)=66.996 E(BOND)=131.021 E(ANGL)=227.498 | | E(IMPR)=52.661 E(VDW )=33.665 E(CDIH)=14.062 E(NOE )=51.495 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=849.054 E(kin)=361.457 temperature=450.790 | | Etotal =487.597 grad(E)=66.523 E(BOND)=143.738 E(ANGL)=191.855 | | E(IMPR)=44.584 E(VDW )=23.623 E(CDIH)=11.340 E(NOE )=72.458 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00175 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=853.514 E(kin)=361.457 temperature=450.790 | | Etotal =492.056 grad(E)=66.544 E(BOND)=143.738 E(ANGL)=191.855 | | E(IMPR)=44.584 E(VDW )=28.082 E(CDIH)=11.340 E(NOE )=72.458 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=757.222 E(kin)=323.125 temperature=402.984 | | Etotal =434.097 grad(E)=61.844 E(BOND)=112.646 E(ANGL)=187.983 | | E(IMPR)=44.911 E(VDW )=21.696 E(CDIH)=10.741 E(NOE )=56.119 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00746 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=760.648 E(kin)=323.125 temperature=402.984 | | Etotal =437.522 grad(E)=61.858 E(BOND)=112.646 E(ANGL)=187.983 | | E(IMPR)=44.911 E(VDW )=25.121 E(CDIH)=10.741 E(NOE )=56.119 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=676.558 E(kin)=299.706 temperature=373.777 | | Etotal =376.852 grad(E)=59.161 E(BOND)=92.367 E(ANGL)=161.287 | | E(IMPR)=39.946 E(VDW )=16.282 E(CDIH)=7.711 E(NOE )=59.258 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06793 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=678.215 E(kin)=299.706 temperature=373.777 | | Etotal =378.509 grad(E)=59.155 E(BOND)=92.367 E(ANGL)=161.287 | | E(IMPR)=39.946 E(VDW )=17.939 E(CDIH)=7.711 E(NOE )=59.258 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=609.483 E(kin)=244.051 temperature=304.366 | | Etotal =365.433 grad(E)=58.474 E(BOND)=90.094 E(ANGL)=157.525 | | E(IMPR)=36.036 E(VDW )=14.984 E(CDIH)=14.369 E(NOE )=52.424 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01455 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=610.087 E(kin)=244.051 temperature=304.366 | | Etotal =366.036 grad(E)=58.468 E(BOND)=90.094 E(ANGL)=157.525 | | E(IMPR)=36.036 E(VDW )=15.588 E(CDIH)=14.369 E(NOE )=52.424 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=522.069 E(kin)=199.571 temperature=248.894 | | Etotal =322.497 grad(E)=53.823 E(BOND)=85.578 E(ANGL)=114.415 | | E(IMPR)=33.032 E(VDW )=10.972 E(CDIH)=20.229 E(NOE )=58.271 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995577 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=521.676 E(kin)=199.571 temperature=248.894 | | Etotal =322.104 grad(E)=53.799 E(BOND)=85.578 E(ANGL)=114.415 | | E(IMPR)=33.032 E(VDW )=10.579 E(CDIH)=20.229 E(NOE )=58.271 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=433.304 E(kin)=156.120 temperature=194.705 | | Etotal =277.183 grad(E)=49.029 E(BOND)=68.459 E(ANGL)=104.070 | | E(IMPR)=22.487 E(VDW )=9.284 E(CDIH)=11.940 E(NOE )=60.943 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973523 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.712 E(kin)=156.120 temperature=194.705 | | Etotal =276.592 grad(E)=49.027 E(BOND)=68.459 E(ANGL)=104.070 | | E(IMPR)=22.487 E(VDW )=8.693 E(CDIH)=11.940 E(NOE )=60.943 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.818 E(kin)=121.532 temperature=151.569 | | Etotal =226.285 grad(E)=42.405 E(BOND)=50.586 E(ANGL)=80.494 | | E(IMPR)=19.283 E(VDW )=4.686 E(CDIH)=8.179 E(NOE )=63.056 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01046 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.060 E(kin)=121.532 temperature=151.569 | | Etotal =224.528 grad(E)=42.405 E(BOND)=50.586 E(ANGL)=80.494 | | E(IMPR)=19.283 E(VDW )=2.929 E(CDIH)=8.179 E(NOE )=63.056 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=266.479 E(kin)=74.010 temperature=92.301 | | Etotal =192.469 grad(E)=37.692 E(BOND)=38.092 E(ANGL)=59.392 | | E(IMPR)=20.060 E(VDW )=4.234 E(CDIH)=14.788 E(NOE )=55.902 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.923014 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =125.165 grad(E)=3.274 E(BOND)=5.181 E(ANGL)=21.359 | | E(IMPR)=3.910 E(VDW )=27.301 E(CDIH)=13.585 E(NOE )=53.828 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =120.353 grad(E)=2.219 E(BOND)=4.825 E(ANGL)=20.522 | | E(IMPR)=3.538 E(VDW )=23.938 E(CDIH)=12.860 E(NOE )=54.670 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =118.680 grad(E)=1.234 E(BOND)=4.491 E(ANGL)=20.474 | | E(IMPR)=3.131 E(VDW )=22.161 E(CDIH)=12.751 E(NOE )=55.671 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =117.207 grad(E)=1.240 E(BOND)=4.247 E(ANGL)=20.007 | | E(IMPR)=2.974 E(VDW )=20.205 E(CDIH)=12.697 E(NOE )=57.076 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =116.217 grad(E)=1.091 E(BOND)=4.059 E(ANGL)=19.555 | | E(IMPR)=2.774 E(VDW )=20.000 E(CDIH)=11.997 E(NOE )=57.832 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =115.359 grad(E)=0.803 E(BOND)=4.329 E(ANGL)=19.204 | | E(IMPR)=2.775 E(VDW )=19.348 E(CDIH)=11.594 E(NOE )=58.110 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =114.811 grad(E)=0.758 E(BOND)=4.019 E(ANGL)=18.849 | | E(IMPR)=2.858 E(VDW )=18.869 E(CDIH)=11.720 E(NOE )=58.495 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =114.384 grad(E)=0.572 E(BOND)=3.887 E(ANGL)=18.613 | | E(IMPR)=2.816 E(VDW )=18.848 E(CDIH)=11.835 E(NOE )=58.385 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =114.113 grad(E)=0.644 E(BOND)=3.880 E(ANGL)=18.615 | | E(IMPR)=2.865 E(VDW )=18.956 E(CDIH)=11.719 E(NOE )=58.078 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =113.672 grad(E)=0.999 E(BOND)=4.095 E(ANGL)=18.775 | | E(IMPR)=2.931 E(VDW )=18.372 E(CDIH)=11.958 E(NOE )=57.540 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =113.191 grad(E)=0.729 E(BOND)=3.985 E(ANGL)=18.805 | | E(IMPR)=3.027 E(VDW )=18.157 E(CDIH)=12.175 E(NOE )=57.041 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =112.723 grad(E)=0.481 E(BOND)=4.024 E(ANGL)=18.521 | | E(IMPR)=3.019 E(VDW )=17.852 E(CDIH)=12.281 E(NOE )=57.025 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0001 ----------------------- | Etotal =112.365 grad(E)=0.459 E(BOND)=3.889 E(ANGL)=18.292 | | E(IMPR)=3.174 E(VDW )=17.566 E(CDIH)=12.354 E(NOE )=57.090 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =111.982 grad(E)=0.680 E(BOND)=3.939 E(ANGL)=18.426 | | E(IMPR)=3.098 E(VDW )=17.305 E(CDIH)=12.330 E(NOE )=56.883 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =111.748 grad(E)=0.491 E(BOND)=3.943 E(ANGL)=18.402 | | E(IMPR)=3.024 E(VDW )=17.103 E(CDIH)=12.193 E(NOE )=57.083 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =111.508 grad(E)=0.356 E(BOND)=3.888 E(ANGL)=18.387 | | E(IMPR)=2.938 E(VDW )=16.813 E(CDIH)=12.000 E(NOE )=57.482 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.366 grad(E)=0.422 E(BOND)=3.822 E(ANGL)=18.266 | | E(IMPR)=2.951 E(VDW )=16.974 E(CDIH)=11.939 E(NOE )=57.414 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =111.214 grad(E)=0.384 E(BOND)=3.867 E(ANGL)=18.176 | | E(IMPR)=2.967 E(VDW )=17.002 E(CDIH)=11.870 E(NOE )=57.332 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =111.074 grad(E)=0.426 E(BOND)=3.781 E(ANGL)=18.098 | | E(IMPR)=2.982 E(VDW )=16.839 E(CDIH)=11.828 E(NOE )=57.545 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =110.933 grad(E)=0.335 E(BOND)=3.666 E(ANGL)=18.071 | | E(IMPR)=2.923 E(VDW )=16.977 E(CDIH)=11.766 E(NOE )=57.530 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =110.812 grad(E)=0.288 E(BOND)=3.677 E(ANGL)=18.162 | | E(IMPR)=2.968 E(VDW )=16.994 E(CDIH)=11.596 E(NOE )=57.415 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.727 grad(E)=0.267 E(BOND)=3.632 E(ANGL)=18.054 | | E(IMPR)=2.984 E(VDW )=17.053 E(CDIH)=11.573 E(NOE )=57.431 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.594 grad(E)=0.561 E(BOND)=3.668 E(ANGL)=18.016 | | E(IMPR)=3.068 E(VDW )=16.896 E(CDIH)=11.548 E(NOE )=57.398 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =110.400 grad(E)=0.350 E(BOND)=3.569 E(ANGL)=17.889 | | E(IMPR)=3.192 E(VDW )=17.095 E(CDIH)=11.289 E(NOE )=57.366 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =110.198 grad(E)=0.401 E(BOND)=3.573 E(ANGL)=18.086 | | E(IMPR)=3.297 E(VDW )=16.783 E(CDIH)=10.948 E(NOE )=57.511 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =110.062 grad(E)=0.298 E(BOND)=3.428 E(ANGL)=18.228 | | E(IMPR)=3.253 E(VDW )=16.427 E(CDIH)=10.724 E(NOE )=58.001 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =109.928 grad(E)=0.391 E(BOND)=3.398 E(ANGL)=18.496 | | E(IMPR)=3.229 E(VDW )=16.080 E(CDIH)=10.558 E(NOE )=58.166 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =109.860 grad(E)=0.315 E(BOND)=3.467 E(ANGL)=18.410 | | E(IMPR)=3.218 E(VDW )=16.042 E(CDIH)=10.467 E(NOE )=58.255 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =109.765 grad(E)=0.325 E(BOND)=3.504 E(ANGL)=18.023 | | E(IMPR)=3.222 E(VDW )=16.140 E(CDIH)=10.265 E(NOE )=58.611 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.675 grad(E)=0.436 E(BOND)=3.443 E(ANGL)=17.806 | | E(IMPR)=3.189 E(VDW )=16.044 E(CDIH)=10.186 E(NOE )=59.008 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =109.559 grad(E)=0.387 E(BOND)=3.493 E(ANGL)=17.893 | | E(IMPR)=3.103 E(VDW )=15.651 E(CDIH)=9.952 E(NOE )=59.467 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.488 grad(E)=0.211 E(BOND)=3.516 E(ANGL)=17.813 | | E(IMPR)=3.054 E(VDW )=15.493 E(CDIH)=9.737 E(NOE )=59.875 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =109.461 grad(E)=0.226 E(BOND)=3.490 E(ANGL)=17.792 | | E(IMPR)=3.049 E(VDW )=15.438 E(CDIH)=9.755 E(NOE )=59.936 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =109.397 grad(E)=0.257 E(BOND)=3.506 E(ANGL)=17.734 | | E(IMPR)=3.127 E(VDW )=15.468 E(CDIH)=9.762 E(NOE )=59.800 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.288 grad(E)=0.351 E(BOND)=3.554 E(ANGL)=17.885 | | E(IMPR)=3.207 E(VDW )=15.305 E(CDIH)=9.812 E(NOE )=59.525 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =109.162 grad(E)=0.467 E(BOND)=3.470 E(ANGL)=17.948 | | E(IMPR)=3.271 E(VDW )=15.169 E(CDIH)=9.902 E(NOE )=59.402 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.011 grad(E)=0.481 E(BOND)=3.522 E(ANGL)=18.189 | | E(IMPR)=3.247 E(VDW )=14.766 E(CDIH)=10.013 E(NOE )=59.273 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =108.800 grad(E)=0.769 E(BOND)=3.477 E(ANGL)=18.224 | | E(IMPR)=3.322 E(VDW )=14.726 E(CDIH)=10.242 E(NOE )=58.810 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =108.632 grad(E)=0.485 E(BOND)=3.584 E(ANGL)=18.032 | | E(IMPR)=3.324 E(VDW )=14.698 E(CDIH)=10.464 E(NOE )=58.530 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =108.445 grad(E)=0.261 E(BOND)=3.797 E(ANGL)=18.027 | | E(IMPR)=3.382 E(VDW )=14.511 E(CDIH)=10.528 E(NOE )=58.200 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.112 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.112 E(NOE)= 43.106 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.851939E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.706 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.359 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.048 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.714 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.683 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.68333 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.373610E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.488 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.488489 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.394 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.394051 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_11.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_11.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 12.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 815549052. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.08844 0.06065 0.18809 ang. mom. [amu A/ps] : -11163.89183 47453.07627 -60958.24121 kin. ener. [Kcal/mol] : 1.50694 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1511.051 E(kin)=731.523 temperature=912.315 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1951.790 E(kin)=802.657 temperature=1001.030 | | Etotal =1149.133 grad(E)=57.186 E(BOND)=210.303 E(ANGL)=383.599 | | E(IMPR)=90.842 E(VDW )=11.003 E(CDIH)=152.521 E(NOE )=300.865 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1818.737 E(kin)=797.300 temperature=994.348 | | Etotal =1021.437 grad(E)=54.401 E(BOND)=190.759 E(ANGL)=345.841 | | E(IMPR)=102.102 E(VDW )=12.905 E(CDIH)=105.086 E(NOE )=264.744 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1867.988 E(kin)=804.040 temperature=1002.754 | | Etotal =1063.948 grad(E)=56.520 E(BOND)=229.853 E(ANGL)=416.424 | | E(IMPR)=92.029 E(VDW )=16.103 E(CDIH)=97.687 E(NOE )=211.853 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1781.416 E(kin)=802.086 temperature=1000.317 | | Etotal =979.330 grad(E)=54.668 E(BOND)=190.192 E(ANGL)=357.334 | | E(IMPR)=98.213 E(VDW )=19.763 E(CDIH)=98.185 E(NOE )=215.643 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1813.857 E(kin)=818.110 temperature=1020.302 | | Etotal =995.747 grad(E)=53.910 E(BOND)=209.608 E(ANGL)=405.590 | | E(IMPR)=83.639 E(VDW )=20.840 E(CDIH)=97.954 E(NOE )=178.115 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1800.877 E(kin)=805.892 temperature=1005.063 | | Etotal =994.986 grad(E)=51.206 E(BOND)=175.622 E(ANGL)=416.365 | | E(IMPR)=109.839 E(VDW )=23.697 E(CDIH)=93.757 E(NOE )=175.705 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1729.400 E(kin)=831.534 temperature=1037.044 | | Etotal =897.866 grad(E)=53.105 E(BOND)=179.808 E(ANGL)=380.683 | | E(IMPR)=74.937 E(VDW )=24.290 E(CDIH)=98.364 E(NOE )=139.784 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1681.169 E(kin)=822.888 temperature=1026.260 | | Etotal =858.281 grad(E)=54.492 E(BOND)=216.315 E(ANGL)=359.878 | | E(IMPR)=102.216 E(VDW )=25.671 E(CDIH)=77.510 E(NOE )=76.692 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1548.708 E(kin)=755.461 temperature=942.169 | | Etotal =793.248 grad(E)=51.332 E(BOND)=178.369 E(ANGL)=378.975 | | E(IMPR)=76.920 E(VDW )=24.345 E(CDIH)=73.532 E(NOE )=61.108 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1593.081 E(kin)=810.670 temperature=1011.023 | | Etotal =782.411 grad(E)=53.492 E(BOND)=190.840 E(ANGL)=402.975 | | E(IMPR)=69.498 E(VDW )=17.614 E(CDIH)=65.926 E(NOE )=35.557 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1567.323 E(kin)=785.657 temperature=979.827 | | Etotal =781.667 grad(E)=53.419 E(BOND)=194.010 E(ANGL)=364.734 | | E(IMPR)=100.761 E(VDW )=15.207 E(CDIH)=58.774 E(NOE )=48.181 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1472.101 E(kin)=831.146 temperature=1036.559 | | Etotal =640.956 grad(E)=51.493 E(BOND)=165.861 E(ANGL)=293.837 | | E(IMPR)=62.165 E(VDW )=17.254 E(CDIH)=66.854 E(NOE )=34.985 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1478.658 E(kin)=788.276 temperature=983.094 | | Etotal =690.382 grad(E)=52.351 E(BOND)=168.999 E(ANGL)=327.036 | | E(IMPR)=79.000 E(VDW )=17.607 E(CDIH)=59.211 E(NOE )=38.530 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1497.802 E(kin)=815.651 temperature=1017.235 | | Etotal =682.150 grad(E)=51.938 E(BOND)=189.583 E(ANGL)=286.679 | | E(IMPR)=84.398 E(VDW )=18.102 E(CDIH)=50.070 E(NOE )=53.318 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1510.530 E(kin)=805.360 temperature=1004.401 | | Etotal =705.169 grad(E)=51.108 E(BOND)=173.981 E(ANGL)=331.555 | | E(IMPR)=92.721 E(VDW )=17.352 E(CDIH)=30.226 E(NOE )=59.334 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1540.657 E(kin)=784.122 temperature=977.913 | | Etotal =756.535 grad(E)=51.971 E(BOND)=181.978 E(ANGL)=385.328 | | E(IMPR)=98.342 E(VDW )=14.788 E(CDIH)=33.598 E(NOE )=42.501 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1546.300 E(kin)=797.213 temperature=994.240 | | Etotal =749.086 grad(E)=52.346 E(BOND)=202.297 E(ANGL)=334.845 | | E(IMPR)=91.035 E(VDW )=14.568 E(CDIH)=43.714 E(NOE )=62.628 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1560.981 E(kin)=768.352 temperature=958.246 | | Etotal =792.630 grad(E)=54.405 E(BOND)=200.029 E(ANGL)=394.000 | | E(IMPR)=72.826 E(VDW )=16.012 E(CDIH)=53.891 E(NOE )=55.872 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1563.086 E(kin)=794.844 temperature=991.286 | | Etotal =768.242 grad(E)=53.408 E(BOND)=165.274 E(ANGL)=380.007 | | E(IMPR)=86.526 E(VDW )=17.928 E(CDIH)=40.137 E(NOE )=78.369 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1601.210 E(kin)=790.688 temperature=986.102 | | Etotal =810.522 grad(E)=54.555 E(BOND)=213.462 E(ANGL)=392.268 | | E(IMPR)=72.525 E(VDW )=20.021 E(CDIH)=39.478 E(NOE )=72.769 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1578.782 E(kin)=774.427 temperature=965.822 | | Etotal =804.356 grad(E)=54.441 E(BOND)=177.747 E(ANGL)=389.967 | | E(IMPR)=96.779 E(VDW )=20.008 E(CDIH)=44.014 E(NOE )=75.840 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1573.781 E(kin)=816.364 temperature=1018.124 | | Etotal =757.417 grad(E)=51.391 E(BOND)=160.229 E(ANGL)=397.565 | | E(IMPR)=82.335 E(VDW )=20.200 E(CDIH)=37.230 E(NOE )=59.859 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1599.137 E(kin)=829.201 temperature=1034.134 | | Etotal =769.936 grad(E)=50.991 E(BOND)=174.540 E(ANGL)=346.719 | | E(IMPR)=88.949 E(VDW )=19.936 E(CDIH)=42.718 E(NOE )=97.073 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1600.019 E(kin)=784.084 temperature=977.866 | | Etotal =815.935 grad(E)=54.420 E(BOND)=197.124 E(ANGL)=361.717 | | E(IMPR)=109.164 E(VDW )=19.738 E(CDIH)=35.030 E(NOE )=93.162 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1593.811 E(kin)=800.063 temperature=997.795 | | Etotal =793.747 grad(E)=55.095 E(BOND)=200.081 E(ANGL)=356.088 | | E(IMPR)=106.918 E(VDW )=20.946 E(CDIH)=30.081 E(NOE )=79.634 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1612.120 E(kin)=795.393 temperature=991.970 | | Etotal =816.727 grad(E)=55.080 E(BOND)=206.589 E(ANGL)=403.719 | | E(IMPR)=89.269 E(VDW )=24.121 E(CDIH)=42.233 E(NOE )=50.796 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1573.851 E(kin)=805.393 temperature=1004.442 | | Etotal =768.457 grad(E)=55.152 E(BOND)=188.531 E(ANGL)=371.418 | | E(IMPR)=72.888 E(VDW )=23.202 E(CDIH)=55.232 E(NOE )=57.187 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1594.599 E(kin)=820.564 temperature=1023.363 | | Etotal =774.034 grad(E)=54.119 E(BOND)=212.068 E(ANGL)=338.660 | | E(IMPR)=92.596 E(VDW )=22.282 E(CDIH)=55.439 E(NOE )=52.990 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1572.009 E(kin)=772.957 temperature=963.990 | | Etotal =799.052 grad(E)=53.053 E(BOND)=201.827 E(ANGL)=382.555 | | E(IMPR)=82.682 E(VDW )=22.113 E(CDIH)=45.196 E(NOE )=64.679 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1588.412 E(kin)=805.529 temperature=1004.612 | | Etotal =782.882 grad(E)=52.454 E(BOND)=211.059 E(ANGL)=356.399 | | E(IMPR)=92.507 E(VDW )=21.567 E(CDIH)=49.322 E(NOE )=52.028 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1604.293 E(kin)=802.045 temperature=1000.266 | | Etotal =802.249 grad(E)=56.071 E(BOND)=203.351 E(ANGL)=371.217 | | E(IMPR)=85.387 E(VDW )=23.127 E(CDIH)=58.271 E(NOE )=60.896 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1643.435 E(kin)=807.060 temperature=1006.520 | | Etotal =836.375 grad(E)=56.404 E(BOND)=170.021 E(ANGL)=414.677 | | E(IMPR)=106.454 E(VDW )=28.368 E(CDIH)=88.839 E(NOE )=28.017 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1639.079 E(kin)=802.297 temperature=1000.581 | | Etotal =836.782 grad(E)=56.888 E(BOND)=220.939 E(ANGL)=355.952 | | E(IMPR)=99.902 E(VDW )=36.566 E(CDIH)=79.108 E(NOE )=44.315 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1603.107 E(kin)=761.139 temperature=949.251 | | Etotal =841.967 grad(E)=55.163 E(BOND)=207.761 E(ANGL)=391.699 | | E(IMPR)=101.842 E(VDW )=43.206 E(CDIH)=73.332 E(NOE )=24.127 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1628.250 E(kin)=818.981 temperature=1021.388 | | Etotal =809.268 grad(E)=54.731 E(BOND)=200.192 E(ANGL)=373.067 | | E(IMPR)=95.802 E(VDW )=44.934 E(CDIH)=80.770 E(NOE )=14.504 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1654.564 E(kin)=786.712 temperature=981.143 | | Etotal =867.852 grad(E)=56.258 E(BOND)=185.701 E(ANGL)=400.160 | | E(IMPR)=111.475 E(VDW )=43.953 E(CDIH)=102.518 E(NOE )=24.046 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1637.575 E(kin)=857.768 temperature=1069.761 | | Etotal =779.807 grad(E)=52.400 E(BOND)=184.721 E(ANGL)=357.762 | | E(IMPR)=89.163 E(VDW )=44.443 E(CDIH)=78.444 E(NOE )=25.273 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1614.439 E(kin)=798.438 temperature=995.768 | | Etotal =816.001 grad(E)=54.875 E(BOND)=213.060 E(ANGL)=349.329 | | E(IMPR)=114.100 E(VDW )=43.225 E(CDIH)=75.357 E(NOE )=20.929 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1672.264 E(kin)=833.283 temperature=1039.224 | | Etotal =838.981 grad(E)=57.127 E(BOND)=213.272 E(ANGL)=364.641 | | E(IMPR)=103.248 E(VDW )=41.068 E(CDIH)=89.718 E(NOE )=27.034 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1660.073 E(kin)=825.305 temperature=1029.275 | | Etotal =834.768 grad(E)=56.283 E(BOND)=212.936 E(ANGL)=387.359 | | E(IMPR)=70.169 E(VDW )=40.334 E(CDIH)=102.077 E(NOE )=21.893 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1694.539 E(kin)=818.848 temperature=1021.222 | | Etotal =875.690 grad(E)=59.596 E(BOND)=254.769 E(ANGL)=358.389 | | E(IMPR)=110.346 E(VDW )=38.427 E(CDIH)=98.189 E(NOE )=15.570 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1652.008 E(kin)=836.954 temperature=1043.803 | | Etotal =815.054 grad(E)=57.353 E(BOND)=215.681 E(ANGL)=358.733 | | E(IMPR)=103.896 E(VDW )=36.134 E(CDIH)=78.802 E(NOE )=21.809 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1595.806 E(kin)=798.655 temperature=996.038 | | Etotal =797.152 grad(E)=54.240 E(BOND)=204.122 E(ANGL)=371.660 | | E(IMPR)=95.079 E(VDW )=35.175 E(CDIH)=71.551 E(NOE )=19.565 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1586.220 E(kin)=827.319 temperature=1031.787 | | Etotal =758.901 grad(E)=54.169 E(BOND)=195.976 E(ANGL)=357.479 | | E(IMPR)=79.505 E(VDW )=33.134 E(CDIH)=56.327 E(NOE )=36.481 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1547.317 E(kin)=776.500 temperature=968.408 | | Etotal =770.817 grad(E)=54.486 E(BOND)=200.355 E(ANGL)=385.699 | | E(IMPR)=83.043 E(VDW )=29.690 E(CDIH)=56.042 E(NOE )=15.987 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1549.853 E(kin)=783.385 temperature=976.994 | | Etotal =766.468 grad(E)=56.290 E(BOND)=208.026 E(ANGL)=374.280 | | E(IMPR)=88.326 E(VDW )=26.277 E(CDIH)=55.253 E(NOE )=14.305 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1587.305 E(kin)=798.848 temperature=996.279 | | Etotal =788.457 grad(E)=54.953 E(BOND)=222.485 E(ANGL)=368.946 | | E(IMPR)=119.646 E(VDW )=23.630 E(CDIH)=40.218 E(NOE )=13.532 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1591.173 E(kin)=838.982 temperature=1046.331 | | Etotal =752.192 grad(E)=53.390 E(BOND)=194.834 E(ANGL)=371.716 | | E(IMPR)=86.002 E(VDW )=18.797 E(CDIH)=40.814 E(NOE )=40.029 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1582.385 E(kin)=797.622 temperature=994.750 | | Etotal =784.763 grad(E)=57.129 E(BOND)=238.886 E(ANGL)=330.718 | | E(IMPR)=84.009 E(VDW )=19.102 E(CDIH)=62.940 E(NOE )=49.107 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1611.451 E(kin)=775.681 temperature=967.386 | | Etotal =835.770 grad(E)=57.906 E(BOND)=232.278 E(ANGL)=393.168 | | E(IMPR)=108.176 E(VDW )=18.217 E(CDIH)=53.335 E(NOE )=30.597 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1604.695 E(kin)=808.407 temperature=1008.201 | | Etotal =796.288 grad(E)=59.151 E(BOND)=211.256 E(ANGL)=406.399 | | E(IMPR)=71.248 E(VDW )=18.080 E(CDIH)=49.463 E(NOE )=39.842 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1587.815 E(kin)=765.952 temperature=955.254 | | Etotal =821.863 grad(E)=60.162 E(BOND)=257.596 E(ANGL)=394.096 | | E(IMPR)=85.618 E(VDW )=16.467 E(CDIH)=50.995 E(NOE )=17.092 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1596.729 E(kin)=781.474 temperature=974.611 | | Etotal =815.255 grad(E)=56.566 E(BOND)=221.110 E(ANGL)=400.002 | | E(IMPR)=86.121 E(VDW )=17.858 E(CDIH)=68.970 E(NOE )=21.194 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1584.632 E(kin)=801.255 temperature=999.281 | | Etotal =783.377 grad(E)=58.226 E(BOND)=213.362 E(ANGL)=381.763 | | E(IMPR)=89.488 E(VDW )=18.687 E(CDIH)=44.544 E(NOE )=35.532 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1555.568 E(kin)=829.684 temperature=1034.735 | | Etotal =725.885 grad(E)=54.964 E(BOND)=214.547 E(ANGL)=329.161 | | E(IMPR)=81.214 E(VDW )=19.994 E(CDIH)=49.120 E(NOE )=31.848 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1608.009 E(kin)=834.342 temperature=1040.545 | | Etotal =773.667 grad(E)=57.110 E(BOND)=198.816 E(ANGL)=385.096 | | E(IMPR)=90.148 E(VDW )=18.476 E(CDIH)=48.079 E(NOE )=33.053 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1546.966 E(kin)=807.369 temperature=1006.906 | | Etotal =739.597 grad(E)=56.745 E(BOND)=211.682 E(ANGL)=341.761 | | E(IMPR)=98.343 E(VDW )=18.981 E(CDIH)=34.424 E(NOE )=34.406 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1574.245 E(kin)=786.090 temperature=980.368 | | Etotal =788.155 grad(E)=57.970 E(BOND)=238.814 E(ANGL)=388.586 | | E(IMPR)=86.230 E(VDW )=17.286 E(CDIH)=35.377 E(NOE )=21.862 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1548.547 E(kin)=831.961 temperature=1037.576 | | Etotal =716.586 grad(E)=54.091 E(BOND)=208.152 E(ANGL)=342.428 | | E(IMPR)=101.251 E(VDW )=17.986 E(CDIH)=31.691 E(NOE )=15.078 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1523.675 E(kin)=773.133 temperature=964.209 | | Etotal =750.542 grad(E)=58.848 E(BOND)=204.373 E(ANGL)=368.856 | | E(IMPR)=91.774 E(VDW )=19.071 E(CDIH)=40.710 E(NOE )=25.758 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1554.496 E(kin)=812.473 temperature=1013.271 | | Etotal =742.023 grad(E)=57.093 E(BOND)=216.119 E(ANGL)=354.788 | | E(IMPR)=75.047 E(VDW )=23.162 E(CDIH)=39.010 E(NOE )=33.897 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1617.789 E(kin)=794.188 temperature=990.467 | | Etotal =823.601 grad(E)=58.672 E(BOND)=232.980 E(ANGL)=384.715 | | E(IMPR)=109.617 E(VDW )=27.743 E(CDIH)=38.278 E(NOE )=30.268 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1580.979 E(kin)=808.701 temperature=1008.567 | | Etotal =772.278 grad(E)=59.078 E(BOND)=231.270 E(ANGL)=357.016 | | E(IMPR)=87.125 E(VDW )=27.916 E(CDIH)=44.882 E(NOE )=24.069 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1600.051 E(kin)=784.147 temperature=977.944 | | Etotal =815.904 grad(E)=55.988 E(BOND)=197.545 E(ANGL)=406.811 | | E(IMPR)=105.141 E(VDW )=27.382 E(CDIH)=57.519 E(NOE )=21.506 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1587.051 E(kin)=799.926 temperature=997.624 | | Etotal =787.125 grad(E)=59.009 E(BOND)=232.022 E(ANGL)=350.329 | | E(IMPR)=87.810 E(VDW )=27.850 E(CDIH)=68.813 E(NOE )=20.301 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1566.626 E(kin)=815.801 temperature=1017.422 | | Etotal =750.824 grad(E)=56.466 E(BOND)=195.731 E(ANGL)=359.604 | | E(IMPR)=91.721 E(VDW )=26.160 E(CDIH)=50.553 E(NOE )=27.055 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1589.144 E(kin)=802.281 temperature=1000.560 | | Etotal =786.863 grad(E)=60.387 E(BOND)=232.023 E(ANGL)=370.750 | | E(IMPR)=83.338 E(VDW )=22.590 E(CDIH)=38.115 E(NOE )=40.047 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1552.978 E(kin)=774.801 temperature=966.289 | | Etotal =778.177 grad(E)=58.984 E(BOND)=249.009 E(ANGL)=371.229 | | E(IMPR)=75.393 E(VDW )=20.074 E(CDIH)=43.031 E(NOE )=19.440 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1535.516 E(kin)=830.585 temperature=1035.859 | | Etotal =704.931 grad(E)=54.350 E(BOND)=204.052 E(ANGL)=356.052 | | E(IMPR)=68.222 E(VDW )=18.074 E(CDIH)=48.599 E(NOE )=9.931 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1549.826 E(kin)=844.983 temperature=1053.816 | | Etotal =704.843 grad(E)=58.103 E(BOND)=218.384 E(ANGL)=329.385 | | E(IMPR)=79.612 E(VDW )=18.683 E(CDIH)=34.883 E(NOE )=23.896 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1566.563 E(kin)=833.684 temperature=1039.725 | | Etotal =732.878 grad(E)=57.563 E(BOND)=221.207 E(ANGL)=361.144 | | E(IMPR)=68.067 E(VDW )=17.902 E(CDIH)=33.953 E(NOE )=30.605 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1580.041 E(kin)=805.241 temperature=1004.252 | | Etotal =774.800 grad(E)=57.775 E(BOND)=218.658 E(ANGL)=387.458 | | E(IMPR)=79.857 E(VDW )=17.992 E(CDIH)=40.176 E(NOE )=30.658 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1566.999 E(kin)=752.941 temperature=939.027 | | Etotal =814.058 grad(E)=60.141 E(BOND)=235.702 E(ANGL)=409.055 | | E(IMPR)=95.265 E(VDW )=20.212 E(CDIH)=32.412 E(NOE )=21.412 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1603.391 E(kin)=825.287 temperature=1029.253 | | Etotal =778.104 grad(E)=57.655 E(BOND)=223.977 E(ANGL)=383.945 | | E(IMPR)=92.709 E(VDW )=20.314 E(CDIH)=33.111 E(NOE )=24.048 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1579.394 E(kin)=828.251 temperature=1032.949 | | Etotal =751.143 grad(E)=57.551 E(BOND)=229.511 E(ANGL)=347.460 | | E(IMPR)=96.872 E(VDW )=19.280 E(CDIH)=27.553 E(NOE )=30.468 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1613.515 E(kin)=778.293 temperature=970.644 | | Etotal =835.222 grad(E)=62.153 E(BOND)=240.924 E(ANGL)=395.006 | | E(IMPR)=110.495 E(VDW )=19.453 E(CDIH)=33.825 E(NOE )=35.519 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1638.197 E(kin)=831.002 temperature=1036.380 | | Etotal =807.195 grad(E)=59.869 E(BOND)=237.516 E(ANGL)=384.321 | | E(IMPR)=100.573 E(VDW )=19.585 E(CDIH)=33.608 E(NOE )=31.592 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1589.574 E(kin)=804.057 temperature=1002.776 | | Etotal =785.517 grad(E)=56.425 E(BOND)=192.461 E(ANGL)=388.548 | | E(IMPR)=111.837 E(VDW )=20.914 E(CDIH)=37.260 E(NOE )=34.497 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1609.460 E(kin)=777.028 temperature=969.067 | | Etotal =832.432 grad(E)=60.514 E(BOND)=233.515 E(ANGL)=415.369 | | E(IMPR)=78.402 E(VDW )=22.439 E(CDIH)=46.701 E(NOE )=36.007 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1601.016 E(kin)=810.592 temperature=1010.926 | | Etotal =790.423 grad(E)=57.006 E(BOND)=230.744 E(ANGL)=350.567 | | E(IMPR)=108.781 E(VDW )=22.108 E(CDIH)=59.358 E(NOE )=18.865 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1575.519 E(kin)=803.601 temperature=1002.207 | | Etotal =771.918 grad(E)=59.836 E(BOND)=240.717 E(ANGL)=346.662 | | E(IMPR)=100.961 E(VDW )=22.790 E(CDIH)=43.035 E(NOE )=17.753 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1596.972 E(kin)=799.995 temperature=997.709 | | Etotal =796.977 grad(E)=59.297 E(BOND)=228.224 E(ANGL)=371.642 | | E(IMPR)=114.796 E(VDW )=20.744 E(CDIH)=36.191 E(NOE )=25.381 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1567.355 E(kin)=758.381 temperature=945.811 | | Etotal =808.973 grad(E)=59.090 E(BOND)=233.123 E(ANGL)=412.323 | | E(IMPR)=92.298 E(VDW )=18.832 E(CDIH)=40.035 E(NOE )=12.362 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1588.912 E(kin)=781.074 temperature=974.113 | | Etotal =807.838 grad(E)=60.688 E(BOND)=230.581 E(ANGL)=379.442 | | E(IMPR)=92.192 E(VDW )=15.613 E(CDIH)=61.286 E(NOE )=28.725 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1589.352 E(kin)=808.870 temperature=1008.778 | | Etotal =780.481 grad(E)=55.826 E(BOND)=195.292 E(ANGL)=411.085 | | E(IMPR)=78.547 E(VDW )=18.713 E(CDIH)=52.802 E(NOE )=24.042 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1615.883 E(kin)=816.642 temperature=1018.471 | | Etotal =799.241 grad(E)=58.390 E(BOND)=217.469 E(ANGL)=397.692 | | E(IMPR)=86.736 E(VDW )=19.277 E(CDIH)=56.204 E(NOE )=21.862 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1623.863 E(kin)=819.317 temperature=1021.807 | | Etotal =804.546 grad(E)=58.119 E(BOND)=202.219 E(ANGL)=425.016 | | E(IMPR)=80.995 E(VDW )=20.713 E(CDIH)=56.084 E(NOE )=19.519 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1598.981 E(kin)=804.319 temperature=1003.102 | | Etotal =794.662 grad(E)=57.867 E(BOND)=230.740 E(ANGL)=384.933 | | E(IMPR)=74.933 E(VDW )=19.996 E(CDIH)=46.602 E(NOE )=37.457 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1592.404 E(kin)=775.438 temperature=967.083 | | Etotal =816.966 grad(E)=59.689 E(BOND)=237.103 E(ANGL)=394.281 | | E(IMPR)=86.948 E(VDW )=21.386 E(CDIH)=51.351 E(NOE )=25.897 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1607.339 E(kin)=801.826 temperature=999.993 | | Etotal =805.514 grad(E)=63.089 E(BOND)=254.135 E(ANGL)=397.116 | | E(IMPR)=70.576 E(VDW )=23.395 E(CDIH)=48.563 E(NOE )=11.729 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1588.560 E(kin)=798.365 temperature=995.676 | | Etotal =790.195 grad(E)=61.838 E(BOND)=256.445 E(ANGL)=368.390 | | E(IMPR)=81.130 E(VDW )=25.329 E(CDIH)=36.797 E(NOE )=22.103 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1580.703 E(kin)=799.622 temperature=997.244 | | Etotal =781.081 grad(E)=62.531 E(BOND)=233.222 E(ANGL)=360.511 | | E(IMPR)=123.799 E(VDW )=21.099 E(CDIH)=29.080 E(NOE )=13.370 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1559.447 E(kin)=750.064 temperature=935.438 | | Etotal =809.383 grad(E)=62.159 E(BOND)=236.050 E(ANGL)=407.739 | | E(IMPR)=88.888 E(VDW )=23.437 E(CDIH)=34.060 E(NOE )=19.209 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1578.378 E(kin)=836.417 temperature=1043.133 | | Etotal =741.961 grad(E)=60.936 E(BOND)=238.227 E(ANGL)=355.642 | | E(IMPR)=72.449 E(VDW )=24.415 E(CDIH)=35.505 E(NOE )=15.723 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1597.240 E(kin)=790.830 temperature=986.279 | | Etotal =806.410 grad(E)=60.210 E(BOND)=261.225 E(ANGL)=375.052 | | E(IMPR)=100.280 E(VDW )=25.760 E(CDIH)=33.804 E(NOE )=10.291 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1599.781 E(kin)=824.956 temperature=1028.839 | | Etotal =774.825 grad(E)=62.489 E(BOND)=241.934 E(ANGL)=355.969 | | E(IMPR)=89.500 E(VDW )=24.728 E(CDIH)=41.042 E(NOE )=21.652 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1594.690 E(kin)=840.727 temperature=1048.508 | | Etotal =753.963 grad(E)=57.077 E(BOND)=195.162 E(ANGL)=395.753 | | E(IMPR)=72.081 E(VDW )=25.111 E(CDIH)=44.652 E(NOE )=21.205 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1573.179 E(kin)=786.820 temperature=981.278 | | Etotal =786.359 grad(E)=59.925 E(BOND)=223.089 E(ANGL)=391.521 | | E(IMPR)=88.123 E(VDW )=25.242 E(CDIH)=24.237 E(NOE )=34.147 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1588.352 E(kin)=786.009 temperature=980.267 | | Etotal =802.343 grad(E)=60.534 E(BOND)=234.376 E(ANGL)=391.369 | | E(IMPR)=85.809 E(VDW )=24.054 E(CDIH)=19.770 E(NOE )=46.966 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1584.124 E(kin)=789.173 temperature=984.213 | | Etotal =794.950 grad(E)=59.841 E(BOND)=237.204 E(ANGL)=379.283 | | E(IMPR)=97.070 E(VDW )=21.765 E(CDIH)=34.308 E(NOE )=25.322 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1584.186 E(kin)=765.302 temperature=954.443 | | Etotal =818.884 grad(E)=62.864 E(BOND)=240.674 E(ANGL)=414.950 | | E(IMPR)=82.313 E(VDW )=19.677 E(CDIH)=37.700 E(NOE )=23.570 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1615.313 E(kin)=780.713 temperature=973.662 | | Etotal =834.600 grad(E)=63.703 E(BOND)=263.510 E(ANGL)=393.222 | | E(IMPR)=97.525 E(VDW )=19.855 E(CDIH)=38.180 E(NOE )=22.309 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1591.261 E(kin)=839.518 temperature=1047.001 | | Etotal =751.742 grad(E)=56.305 E(BOND)=216.188 E(ANGL)=365.250 | | E(IMPR)=86.209 E(VDW )=18.044 E(CDIH)=32.980 E(NOE )=33.071 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1583.926 E(kin)=791.797 temperature=987.486 | | Etotal =792.128 grad(E)=59.621 E(BOND)=243.227 E(ANGL)=385.048 | | E(IMPR)=93.039 E(VDW )=16.521 E(CDIH)=27.954 E(NOE )=26.340 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1605.861 E(kin)=789.482 temperature=984.598 | | Etotal =816.379 grad(E)=63.379 E(BOND)=278.450 E(ANGL)=380.535 | | E(IMPR)=66.003 E(VDW )=16.653 E(CDIH)=38.506 E(NOE )=36.232 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1574.593 E(kin)=830.531 temperature=1035.793 | | Etotal =744.062 grad(E)=60.289 E(BOND)=251.158 E(ANGL)=363.792 | | E(IMPR)=59.690 E(VDW )=18.170 E(CDIH)=37.512 E(NOE )=13.739 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1596.315 E(kin)=833.860 temperature=1039.944 | | Etotal =762.455 grad(E)=62.944 E(BOND)=239.322 E(ANGL)=376.800 | | E(IMPR)=78.101 E(VDW )=20.242 E(CDIH)=39.333 E(NOE )=8.657 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1570.018 E(kin)=827.637 temperature=1032.183 | | Etotal =742.380 grad(E)=60.677 E(BOND)=225.158 E(ANGL)=350.288 | | E(IMPR)=75.313 E(VDW )=22.905 E(CDIH)=54.402 E(NOE )=14.315 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1618.107 E(kin)=801.249 temperature=999.273 | | Etotal =816.858 grad(E)=61.462 E(BOND)=246.918 E(ANGL)=397.076 | | E(IMPR)=80.952 E(VDW )=25.596 E(CDIH)=40.419 E(NOE )=25.898 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1600.896 E(kin)=819.697 temperature=1022.281 | | Etotal =781.199 grad(E)=60.166 E(BOND)=241.601 E(ANGL)=365.024 | | E(IMPR)=73.890 E(VDW )=26.138 E(CDIH)=45.022 E(NOE )=29.524 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1651.964 E(kin)=791.776 temperature=987.459 | | Etotal =860.188 grad(E)=64.206 E(BOND)=254.501 E(ANGL)=399.796 | | E(IMPR)=88.438 E(VDW )=25.944 E(CDIH)=58.776 E(NOE )=32.732 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1601.666 E(kin)=799.959 temperature=997.664 | | Etotal =801.707 grad(E)=61.683 E(BOND)=233.563 E(ANGL)=379.409 | | E(IMPR)=87.184 E(VDW )=25.053 E(CDIH)=48.935 E(NOE )=27.563 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1617.724 E(kin)=821.236 temperature=1024.201 | | Etotal =796.488 grad(E)=64.574 E(BOND)=242.403 E(ANGL)=375.212 | | E(IMPR)=100.342 E(VDW )=23.451 E(CDIH)=41.593 E(NOE )=13.487 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1603.021 E(kin)=779.769 temperature=972.485 | | Etotal =823.252 grad(E)=64.254 E(BOND)=249.944 E(ANGL)=402.780 | | E(IMPR)=74.254 E(VDW )=20.654 E(CDIH)=49.198 E(NOE )=26.421 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1594.480 E(kin)=800.031 temperature=997.754 | | Etotal =794.449 grad(E)=60.145 E(BOND)=262.196 E(ANGL)=356.250 | | E(IMPR)=79.076 E(VDW )=20.135 E(CDIH)=45.533 E(NOE )=31.259 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1585.089 E(kin)=814.640 temperature=1015.973 | | Etotal =770.449 grad(E)=61.699 E(BOND)=234.752 E(ANGL)=355.025 | | E(IMPR)=86.932 E(VDW )=18.783 E(CDIH)=47.929 E(NOE )=27.028 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1610.195 E(kin)=842.676 temperature=1050.939 | | Etotal =767.519 grad(E)=61.179 E(BOND)=232.377 E(ANGL)=365.227 | | E(IMPR)=85.781 E(VDW )=20.075 E(CDIH)=39.044 E(NOE )=25.014 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1590.143 E(kin)=786.713 temperature=981.144 | | Etotal =803.430 grad(E)=63.058 E(BOND)=251.273 E(ANGL)=392.127 | | E(IMPR)=72.095 E(VDW )=23.051 E(CDIH)=39.472 E(NOE )=25.413 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1605.311 E(kin)=840.942 temperature=1048.776 | | Etotal =764.370 grad(E)=61.275 E(BOND)=244.730 E(ANGL)=366.378 | | E(IMPR)=69.496 E(VDW )=23.002 E(CDIH)=42.259 E(NOE )=18.505 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1632.240 E(kin)=824.369 temperature=1028.107 | | Etotal =807.871 grad(E)=62.854 E(BOND)=227.097 E(ANGL)=383.738 | | E(IMPR)=91.296 E(VDW )=24.078 E(CDIH)=50.542 E(NOE )=31.120 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1643.836 E(kin)=793.343 temperature=989.413 | | Etotal =850.493 grad(E)=62.149 E(BOND)=251.572 E(ANGL)=408.682 | | E(IMPR)=97.373 E(VDW )=23.862 E(CDIH)=55.884 E(NOE )=13.121 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1669.561 E(kin)=767.807 temperature=957.567 | | Etotal =901.754 grad(E)=65.573 E(BOND)=245.119 E(ANGL)=475.933 | | E(IMPR)=89.322 E(VDW )=21.275 E(CDIH)=46.650 E(NOE )=23.455 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1646.888 E(kin)=808.276 temperature=1008.038 | | Etotal =838.611 grad(E)=63.139 E(BOND)=258.569 E(ANGL)=406.043 | | E(IMPR)=89.469 E(VDW )=21.415 E(CDIH)=34.924 E(NOE )=28.191 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1629.854 E(kin)=834.878 temperature=1041.213 | | Etotal =794.976 grad(E)=61.460 E(BOND)=249.738 E(ANGL)=384.035 | | E(IMPR)=76.035 E(VDW )=23.023 E(CDIH)=32.191 E(NOE )=29.954 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1628.446 E(kin)=790.813 temperature=986.258 | | Etotal =837.633 grad(E)=64.014 E(BOND)=244.789 E(ANGL)=432.359 | | E(IMPR)=80.681 E(VDW )=24.340 E(CDIH)=32.737 E(NOE )=22.728 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1631.232 E(kin)=786.555 temperature=980.948 | | Etotal =844.676 grad(E)=63.281 E(BOND)=263.760 E(ANGL)=412.565 | | E(IMPR)=88.800 E(VDW )=23.200 E(CDIH)=38.794 E(NOE )=17.558 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1640.186 E(kin)=809.263 temperature=1009.268 | | Etotal =830.924 grad(E)=66.310 E(BOND)=283.348 E(ANGL)=408.179 | | E(IMPR)=58.897 E(VDW )=22.647 E(CDIH)=41.347 E(NOE )=16.506 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1614.707 E(kin)=784.646 temperature=978.567 | | Etotal =830.061 grad(E)=63.112 E(BOND)=235.514 E(ANGL)=441.097 | | E(IMPR)=74.358 E(VDW )=22.321 E(CDIH)=36.939 E(NOE )=19.832 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1648.721 E(kin)=843.682 temperature=1052.193 | | Etotal =805.039 grad(E)=63.217 E(BOND)=245.959 E(ANGL)=392.348 | | E(IMPR)=98.579 E(VDW )=21.660 E(CDIH)=35.821 E(NOE )=10.672 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1636.026 E(kin)=800.901 temperature=998.839 | | Etotal =835.125 grad(E)=62.899 E(BOND)=263.519 E(ANGL)=402.753 | | E(IMPR)=91.387 E(VDW )=23.500 E(CDIH)=37.047 E(NOE )=16.919 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1615.793 E(kin)=820.572 temperature=1023.372 | | Etotal =795.221 grad(E)=64.703 E(BOND)=258.809 E(ANGL)=383.251 | | E(IMPR)=70.734 E(VDW )=21.855 E(CDIH)=38.927 E(NOE )=21.645 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1607.663 E(kin)=784.091 temperature=977.875 | | Etotal =823.572 grad(E)=63.435 E(BOND)=260.285 E(ANGL)=390.039 | | E(IMPR)=80.849 E(VDW )=20.529 E(CDIH)=53.082 E(NOE )=18.787 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1645.297 E(kin)=777.638 temperature=969.827 | | Etotal =867.659 grad(E)=65.033 E(BOND)=250.949 E(ANGL)=429.924 | | E(IMPR)=85.029 E(VDW )=21.485 E(CDIH)=58.858 E(NOE )=21.415 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1626.167 E(kin)=810.639 temperature=1010.984 | | Etotal =815.528 grad(E)=62.648 E(BOND)=241.537 E(ANGL)=400.224 | | E(IMPR)=76.988 E(VDW )=21.200 E(CDIH)=49.787 E(NOE )=25.792 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1653.236 E(kin)=812.440 temperature=1013.230 | | Etotal =840.796 grad(E)=64.450 E(BOND)=255.578 E(ANGL)=404.365 | | E(IMPR)=68.771 E(VDW )=19.446 E(CDIH)=54.894 E(NOE )=37.742 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1655.302 E(kin)=809.952 temperature=1010.128 | | Etotal =845.350 grad(E)=63.535 E(BOND)=281.071 E(ANGL)=381.197 | | E(IMPR)=90.009 E(VDW )=19.381 E(CDIH)=40.675 E(NOE )=33.016 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1645.814 E(kin)=781.434 temperature=974.562 | | Etotal =864.379 grad(E)=64.727 E(BOND)=268.465 E(ANGL)=428.117 | | E(IMPR)=83.490 E(VDW )=19.209 E(CDIH)=39.010 E(NOE )=26.087 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1631.040 E(kin)=794.633 temperature=991.022 | | Etotal =836.407 grad(E)=64.893 E(BOND)=227.727 E(ANGL)=435.487 | | E(IMPR)=85.697 E(VDW )=20.045 E(CDIH)=42.739 E(NOE )=24.712 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1613.567 E(kin)=790.359 temperature=985.692 | | Etotal =823.208 grad(E)=63.275 E(BOND)=254.441 E(ANGL)=391.085 | | E(IMPR)=77.606 E(VDW )=20.911 E(CDIH)=51.866 E(NOE )=27.299 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1618.498 E(kin)=832.044 temperature=1037.680 | | Etotal =786.454 grad(E)=60.585 E(BOND)=241.796 E(ANGL)=379.763 | | E(IMPR)=83.916 E(VDW )=21.142 E(CDIH)=33.567 E(NOE )=26.270 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1574.949 E(kin)=790.554 temperature=985.936 | | Etotal =784.394 grad(E)=61.611 E(BOND)=233.627 E(ANGL)=388.767 | | E(IMPR)=86.144 E(VDW )=20.642 E(CDIH)=31.782 E(NOE )=23.431 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1580.179 E(kin)=818.078 temperature=1020.261 | | Etotal =762.101 grad(E)=59.533 E(BOND)=236.388 E(ANGL)=376.588 | | E(IMPR)=82.959 E(VDW )=20.265 E(CDIH)=30.749 E(NOE )=15.151 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1605.305 E(kin)=808.188 temperature=1007.927 | | Etotal =797.118 grad(E)=63.910 E(BOND)=252.732 E(ANGL)=359.672 | | E(IMPR)=107.914 E(VDW )=18.925 E(CDIH)=32.350 E(NOE )=25.524 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1615.443 E(kin)=831.950 temperature=1037.562 | | Etotal =783.493 grad(E)=64.065 E(BOND)=271.848 E(ANGL)=364.629 | | E(IMPR)=70.937 E(VDW )=18.549 E(CDIH)=32.756 E(NOE )=24.774 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1621.244 E(kin)=800.225 temperature=997.996 | | Etotal =821.020 grad(E)=61.288 E(BOND)=286.821 E(ANGL)=391.947 | | E(IMPR)=71.986 E(VDW )=15.896 E(CDIH)=36.710 E(NOE )=17.660 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1592.133 E(kin)=838.257 temperature=1045.427 | | Etotal =753.876 grad(E)=60.381 E(BOND)=231.110 E(ANGL)=360.449 | | E(IMPR)=82.481 E(VDW )=17.000 E(CDIH)=39.457 E(NOE )=23.379 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1583.518 E(kin)=832.234 temperature=1037.916 | | Etotal =751.284 grad(E)=60.728 E(BOND)=225.762 E(ANGL)=360.561 | | E(IMPR)=93.325 E(VDW )=19.378 E(CDIH)=38.088 E(NOE )=14.170 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1593.798 E(kin)=793.521 temperature=989.636 | | Etotal =800.277 grad(E)=61.532 E(BOND)=239.487 E(ANGL)=392.255 | | E(IMPR)=72.161 E(VDW )=22.076 E(CDIH)=46.110 E(NOE )=28.189 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1608.254 E(kin)=768.950 temperature=958.992 | | Etotal =839.304 grad(E)=65.570 E(BOND)=286.052 E(ANGL)=368.908 | | E(IMPR)=87.872 E(VDW )=22.704 E(CDIH)=41.764 E(NOE )=32.005 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1622.363 E(kin)=794.655 temperature=991.050 | | Etotal =827.708 grad(E)=63.259 E(BOND)=266.771 E(ANGL)=373.534 | | E(IMPR)=89.245 E(VDW )=25.623 E(CDIH)=43.738 E(NOE )=28.797 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1665.878 E(kin)=830.994 temperature=1036.370 | | Etotal =834.883 grad(E)=63.062 E(BOND)=245.574 E(ANGL)=408.422 | | E(IMPR)=89.912 E(VDW )=26.657 E(CDIH)=39.375 E(NOE )=24.944 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1637.119 E(kin)=824.007 temperature=1027.656 | | Etotal =813.112 grad(E)=63.639 E(BOND)=286.789 E(ANGL)=349.894 | | E(IMPR)=78.558 E(VDW )=26.259 E(CDIH)=34.209 E(NOE )=37.403 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1582.980 E(kin)=807.927 temperature=1007.602 | | Etotal =775.053 grad(E)=63.645 E(BOND)=258.313 E(ANGL)=388.990 | | E(IMPR)=59.943 E(VDW )=26.318 E(CDIH)=24.318 E(NOE )=17.170 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1600.643 E(kin)=784.571 temperature=978.474 | | Etotal =816.072 grad(E)=63.815 E(BOND)=271.193 E(ANGL)=375.681 | | E(IMPR)=93.211 E(VDW )=24.432 E(CDIH)=31.485 E(NOE )=20.070 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1623.070 E(kin)=802.080 temperature=1000.310 | | Etotal =820.990 grad(E)=64.129 E(BOND)=261.615 E(ANGL)=388.707 | | E(IMPR)=85.153 E(VDW )=22.530 E(CDIH)=37.294 E(NOE )=25.690 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1573.919 E(kin)=756.601 temperature=943.591 | | Etotal =817.318 grad(E)=65.840 E(BOND)=260.697 E(ANGL)=386.378 | | E(IMPR)=91.613 E(VDW )=23.140 E(CDIH)=30.702 E(NOE )=24.789 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1572.254 E(kin)=797.604 temperature=994.727 | | Etotal =774.650 grad(E)=62.459 E(BOND)=266.686 E(ANGL)=369.907 | | E(IMPR)=62.950 E(VDW )=22.449 E(CDIH)=27.011 E(NOE )=25.647 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1584.735 E(kin)=786.871 temperature=981.342 | | Etotal =797.864 grad(E)=63.709 E(BOND)=271.810 E(ANGL)=376.451 | | E(IMPR)=84.346 E(VDW )=21.035 E(CDIH)=22.263 E(NOE )=21.959 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1599.388 E(kin)=798.894 temperature=996.337 | | Etotal =800.494 grad(E)=63.140 E(BOND)=272.837 E(ANGL)=357.955 | | E(IMPR)=84.870 E(VDW )=20.407 E(CDIH)=23.106 E(NOE )=41.318 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1609.742 E(kin)=828.002 temperature=1032.639 | | Etotal =781.740 grad(E)=63.848 E(BOND)=269.817 E(ANGL)=326.386 | | E(IMPR)=114.843 E(VDW )=19.332 E(CDIH)=22.171 E(NOE )=29.190 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1605.694 E(kin)=766.365 temperature=955.768 | | Etotal =839.329 grad(E)=66.679 E(BOND)=272.221 E(ANGL)=417.632 | | E(IMPR)=84.232 E(VDW )=20.124 E(CDIH)=27.555 E(NOE )=17.565 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1608.660 E(kin)=753.837 temperature=940.144 | | Etotal =854.823 grad(E)=67.143 E(BOND)=281.780 E(ANGL)=389.494 | | E(IMPR)=113.298 E(VDW )=20.727 E(CDIH)=22.796 E(NOE )=26.727 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1602.921 E(kin)=765.828 temperature=955.099 | | Etotal =837.093 grad(E)=67.039 E(BOND)=289.833 E(ANGL)=390.295 | | E(IMPR)=97.897 E(VDW )=21.850 E(CDIH)=22.329 E(NOE )=14.889 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1573.540 E(kin)=759.997 temperature=947.826 | | Etotal =813.543 grad(E)=66.649 E(BOND)=289.156 E(ANGL)=362.094 | | E(IMPR)=88.986 E(VDW )=20.318 E(CDIH)=32.438 E(NOE )=20.551 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1593.980 E(kin)=771.694 temperature=962.415 | | Etotal =822.286 grad(E)=66.055 E(BOND)=253.736 E(ANGL)=393.847 | | E(IMPR)=87.226 E(VDW )=19.955 E(CDIH)=36.897 E(NOE )=30.625 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1589.569 E(kin)=787.477 temperature=982.098 | | Etotal =802.092 grad(E)=66.593 E(BOND)=238.939 E(ANGL)=405.214 | | E(IMPR)=77.397 E(VDW )=20.337 E(CDIH)=37.750 E(NOE )=22.455 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1581.933 E(kin)=789.645 temperature=984.801 | | Etotal =792.288 grad(E)=68.071 E(BOND)=276.700 E(ANGL)=374.015 | | E(IMPR)=75.880 E(VDW )=20.440 E(CDIH)=26.930 E(NOE )=18.322 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1602.332 E(kin)=812.998 temperature=1013.926 | | Etotal =789.334 grad(E)=63.376 E(BOND)=241.884 E(ANGL)=393.671 | | E(IMPR)=82.678 E(VDW )=20.170 E(CDIH)=23.203 E(NOE )=27.728 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1627.407 E(kin)=815.812 temperature=1017.436 | | Etotal =811.595 grad(E)=65.390 E(BOND)=247.161 E(ANGL)=402.607 | | E(IMPR)=86.619 E(VDW )=17.461 E(CDIH)=32.896 E(NOE )=24.850 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1611.721 E(kin)=822.941 temperature=1026.326 | | Etotal =788.780 grad(E)=65.505 E(BOND)=225.623 E(ANGL)=420.196 | | E(IMPR)=68.762 E(VDW )=17.256 E(CDIH)=35.542 E(NOE )=21.400 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1602.996 E(kin)=801.723 temperature=999.865 | | Etotal =801.272 grad(E)=67.267 E(BOND)=247.015 E(ANGL)=411.292 | | E(IMPR)=77.391 E(VDW )=16.193 E(CDIH)=39.553 E(NOE )=9.828 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1608.898 E(kin)=804.057 temperature=1002.776 | | Etotal =804.841 grad(E)=63.918 E(BOND)=270.718 E(ANGL)=373.415 | | E(IMPR)=84.498 E(VDW )=16.991 E(CDIH)=37.782 E(NOE )=21.436 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1595.387 E(kin)=780.130 temperature=972.934 | | Etotal =815.257 grad(E)=66.940 E(BOND)=300.072 E(ANGL)=362.935 | | E(IMPR)=74.683 E(VDW )=15.380 E(CDIH)=35.222 E(NOE )=26.965 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1615.369 E(kin)=835.773 temperature=1042.330 | | Etotal =779.595 grad(E)=64.986 E(BOND)=269.345 E(ANGL)=358.938 | | E(IMPR)=74.791 E(VDW )=17.422 E(CDIH)=37.410 E(NOE )=21.689 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1598.032 E(kin)=806.670 temperature=1006.034 | | Etotal =791.363 grad(E)=65.888 E(BOND)=275.889 E(ANGL)=376.102 | | E(IMPR)=67.166 E(VDW )=20.868 E(CDIH)=35.392 E(NOE )=15.947 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1602.352 E(kin)=798.312 temperature=995.610 | | Etotal =804.040 grad(E)=63.791 E(BOND)=247.042 E(ANGL)=381.663 | | E(IMPR)=103.188 E(VDW )=21.404 E(CDIH)=36.753 E(NOE )=13.990 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1597.735 E(kin)=796.356 temperature=993.171 | | Etotal =801.379 grad(E)=62.481 E(BOND)=228.403 E(ANGL)=391.718 | | E(IMPR)=104.754 E(VDW )=21.508 E(CDIH)=29.613 E(NOE )=25.382 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1629.446 E(kin)=797.121 temperature=994.125 | | Etotal =832.325 grad(E)=64.348 E(BOND)=273.587 E(ANGL)=393.194 | | E(IMPR)=84.341 E(VDW )=20.691 E(CDIH)=28.614 E(NOE )=31.898 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1604.556 E(kin)=791.492 temperature=987.105 | | Etotal =813.064 grad(E)=64.198 E(BOND)=263.742 E(ANGL)=388.888 | | E(IMPR)=78.953 E(VDW )=20.798 E(CDIH)=24.646 E(NOE )=36.038 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1599.524 E(kin)=781.325 temperature=974.425 | | Etotal =818.199 grad(E)=64.160 E(BOND)=248.598 E(ANGL)=420.926 | | E(IMPR)=65.053 E(VDW )=22.159 E(CDIH)=33.301 E(NOE )=28.162 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1594.238 E(kin)=816.764 temperature=1018.623 | | Etotal =777.474 grad(E)=62.428 E(BOND)=239.672 E(ANGL)=382.498 | | E(IMPR)=77.307 E(VDW )=23.194 E(CDIH)=32.580 E(NOE )=22.222 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1571.927 E(kin)=794.089 temperature=990.343 | | Etotal =777.838 grad(E)=62.870 E(BOND)=252.120 E(ANGL)=384.102 | | E(IMPR)=66.490 E(VDW )=22.769 E(CDIH)=35.984 E(NOE )=16.374 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1597.052 E(kin)=765.132 temperature=954.231 | | Etotal =831.920 grad(E)=66.900 E(BOND)=261.485 E(ANGL)=384.530 | | E(IMPR)=84.165 E(VDW )=24.200 E(CDIH)=39.252 E(NOE )=38.286 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1610.726 E(kin)=762.869 temperature=951.408 | | Etotal =847.857 grad(E)=64.042 E(BOND)=260.531 E(ANGL)=423.546 | | E(IMPR)=80.549 E(VDW )=25.424 E(CDIH)=39.730 E(NOE )=18.078 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1616.445 E(kin)=798.116 temperature=995.367 | | Etotal =818.329 grad(E)=63.778 E(BOND)=266.565 E(ANGL)=395.539 | | E(IMPR)=80.877 E(VDW )=28.530 E(CDIH)=37.303 E(NOE )=9.515 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1601.770 E(kin)=806.849 temperature=1006.258 | | Etotal =794.920 grad(E)=64.303 E(BOND)=250.887 E(ANGL)=388.017 | | E(IMPR)=71.963 E(VDW )=28.214 E(CDIH)=38.783 E(NOE )=17.057 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1595.740 E(kin)=806.632 temperature=1005.987 | | Etotal =789.108 grad(E)=64.631 E(BOND)=264.376 E(ANGL)=383.745 | | E(IMPR)=56.816 E(VDW )=27.270 E(CDIH)=40.599 E(NOE )=16.301 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1603.655 E(kin)=824.338 temperature=1028.069 | | Etotal =779.317 grad(E)=65.578 E(BOND)=270.142 E(ANGL)=372.193 | | E(IMPR)=64.767 E(VDW )=25.412 E(CDIH)=33.488 E(NOE )=13.314 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1592.757 E(kin)=786.966 temperature=981.460 | | Etotal =805.791 grad(E)=63.760 E(BOND)=281.234 E(ANGL)=339.904 | | E(IMPR)=99.312 E(VDW )=25.395 E(CDIH)=29.618 E(NOE )=30.328 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1589.753 E(kin)=767.931 temperature=957.721 | | Etotal =821.822 grad(E)=63.952 E(BOND)=274.090 E(ANGL)=381.985 | | E(IMPR)=82.539 E(VDW )=24.747 E(CDIH)=27.630 E(NOE )=30.832 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1599.496 E(kin)=765.510 temperature=954.702 | | Etotal =833.986 grad(E)=64.665 E(BOND)=284.184 E(ANGL)=380.221 | | E(IMPR)=84.134 E(VDW )=27.986 E(CDIH)=33.981 E(NOE )=23.481 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1611.087 E(kin)=797.432 temperature=994.513 | | Etotal =813.655 grad(E)=65.323 E(BOND)=258.245 E(ANGL)=375.569 | | E(IMPR)=70.026 E(VDW )=31.915 E(CDIH)=41.107 E(NOE )=36.794 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1616.259 E(kin)=804.891 temperature=1003.815 | | Etotal =811.368 grad(E)=66.333 E(BOND)=285.943 E(ANGL)=347.261 | | E(IMPR)=78.568 E(VDW )=33.121 E(CDIH)=37.062 E(NOE )=29.414 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1588.740 E(kin)=776.075 temperature=967.877 | | Etotal =812.665 grad(E)=64.976 E(BOND)=290.875 E(ANGL)=347.999 | | E(IMPR)=85.832 E(VDW )=32.525 E(CDIH)=40.339 E(NOE )=15.095 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1615.275 E(kin)=786.695 temperature=981.123 | | Etotal =828.580 grad(E)=67.318 E(BOND)=283.489 E(ANGL)=388.074 | | E(IMPR)=70.897 E(VDW )=29.986 E(CDIH)=34.335 E(NOE )=21.798 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1637.068 E(kin)=814.664 temperature=1016.004 | | Etotal =822.404 grad(E)=64.086 E(BOND)=283.996 E(ANGL)=359.689 | | E(IMPR)=97.867 E(VDW )=27.807 E(CDIH)=32.932 E(NOE )=20.114 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1632.331 E(kin)=801.034 temperature=999.006 | | Etotal =831.297 grad(E)=67.644 E(BOND)=262.044 E(ANGL)=372.307 | | E(IMPR)=91.070 E(VDW )=28.166 E(CDIH)=54.092 E(NOE )=23.618 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1660.952 E(kin)=782.199 temperature=975.515 | | Etotal =878.753 grad(E)=67.046 E(BOND)=304.689 E(ANGL)=388.081 | | E(IMPR)=90.239 E(VDW )=27.830 E(CDIH)=55.103 E(NOE )=12.811 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1642.767 E(kin)=813.663 temperature=1014.756 | | Etotal =829.104 grad(E)=68.049 E(BOND)=312.895 E(ANGL)=340.927 | | E(IMPR)=76.456 E(VDW )=27.943 E(CDIH)=47.011 E(NOE )=23.872 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1631.682 E(kin)=796.972 temperature=993.939 | | Etotal =834.710 grad(E)=67.521 E(BOND)=265.521 E(ANGL)=372.266 | | E(IMPR)=83.796 E(VDW )=26.309 E(CDIH)=38.063 E(NOE )=48.756 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1617.150 E(kin)=855.877 temperature=1067.402 | | Etotal =761.273 grad(E)=62.387 E(BOND)=272.715 E(ANGL)=330.877 | | E(IMPR)=58.142 E(VDW )=23.774 E(CDIH)=46.798 E(NOE )=28.967 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1628.159 E(kin)=802.687 temperature=1001.067 | | Etotal =825.472 grad(E)=67.447 E(BOND)=285.379 E(ANGL)=384.971 | | E(IMPR)=71.376 E(VDW )=19.947 E(CDIH)=47.570 E(NOE )=16.231 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1603.119 E(kin)=801.687 temperature=999.820 | | Etotal =801.431 grad(E)=66.654 E(BOND)=258.152 E(ANGL)=372.294 | | E(IMPR)=92.754 E(VDW )=17.498 E(CDIH)=43.193 E(NOE )=17.540 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1605.891 E(kin)=770.772 temperature=961.264 | | Etotal =835.119 grad(E)=66.375 E(BOND)=288.459 E(ANGL)=389.233 | | E(IMPR)=74.624 E(VDW )=16.320 E(CDIH)=51.579 E(NOE )=14.904 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1631.023 E(kin)=796.211 temperature=992.991 | | Etotal =834.811 grad(E)=65.751 E(BOND)=267.482 E(ANGL)=371.895 | | E(IMPR)=94.072 E(VDW )=18.333 E(CDIH)=64.196 E(NOE )=18.833 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1625.405 E(kin)=782.627 temperature=976.049 | | Etotal =842.778 grad(E)=65.577 E(BOND)=272.765 E(ANGL)=375.683 | | E(IMPR)=111.878 E(VDW )=18.389 E(CDIH)=48.664 E(NOE )=15.397 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1586.314 E(kin)=829.046 temperature=1033.940 | | Etotal =757.268 grad(E)=64.078 E(BOND)=246.145 E(ANGL)=347.031 | | E(IMPR)=80.909 E(VDW )=18.191 E(CDIH)=40.398 E(NOE )=24.594 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1587.644 E(kin)=788.060 temperature=982.824 | | Etotal =799.585 grad(E)=65.050 E(BOND)=247.426 E(ANGL)=384.229 | | E(IMPR)=95.911 E(VDW )=21.248 E(CDIH)=31.659 E(NOE )=19.111 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1614.923 E(kin)=835.963 temperature=1042.567 | | Etotal =778.960 grad(E)=64.430 E(BOND)=248.616 E(ANGL)=375.279 | | E(IMPR)=72.364 E(VDW )=24.826 E(CDIH)=35.261 E(NOE )=22.614 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1617.082 E(kin)=866.239 temperature=1080.326 | | Etotal =750.843 grad(E)=62.345 E(BOND)=264.385 E(ANGL)=328.190 | | E(IMPR)=69.583 E(VDW )=26.816 E(CDIH)=38.419 E(NOE )=23.450 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1650.421 E(kin)=808.956 temperature=1008.885 | | Etotal =841.465 grad(E)=67.316 E(BOND)=255.030 E(ANGL)=395.593 | | E(IMPR)=88.487 E(VDW )=25.274 E(CDIH)=47.701 E(NOE )=29.380 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1612.133 E(kin)=819.852 temperature=1022.474 | | Etotal =792.281 grad(E)=64.097 E(BOND)=254.719 E(ANGL)=381.296 | | E(IMPR)=78.301 E(VDW )=21.594 E(CDIH)=35.485 E(NOE )=20.887 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1623.330 E(kin)=803.936 temperature=1002.624 | | Etotal =819.394 grad(E)=65.490 E(BOND)=273.798 E(ANGL)=376.760 | | E(IMPR)=83.588 E(VDW )=19.919 E(CDIH)=27.498 E(NOE )=37.831 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1603.037 E(kin)=761.479 temperature=949.675 | | Etotal =841.558 grad(E)=69.177 E(BOND)=292.096 E(ANGL)=391.699 | | E(IMPR)=90.637 E(VDW )=17.421 E(CDIH)=32.127 E(NOE )=17.577 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1592.185 E(kin)=780.741 temperature=973.698 | | Etotal =811.443 grad(E)=66.765 E(BOND)=282.004 E(ANGL)=381.994 | | E(IMPR)=83.794 E(VDW )=17.046 E(CDIH)=28.035 E(NOE )=18.571 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1601.280 E(kin)=851.420 temperature=1061.844 | | Etotal =749.860 grad(E)=64.684 E(BOND)=230.014 E(ANGL)=370.953 | | E(IMPR)=95.459 E(VDW )=17.674 E(CDIH)=28.627 E(NOE )=7.133 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1638.588 E(kin)=782.489 temperature=975.877 | | Etotal =856.099 grad(E)=66.132 E(BOND)=252.539 E(ANGL)=431.950 | | E(IMPR)=85.147 E(VDW )=17.178 E(CDIH)=40.816 E(NOE )=28.468 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1601.263 E(kin)=765.620 temperature=954.838 | | Etotal =835.643 grad(E)=69.212 E(BOND)=290.360 E(ANGL)=392.179 | | E(IMPR)=89.449 E(VDW )=17.314 E(CDIH)=39.501 E(NOE )=6.840 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1601.620 E(kin)=784.420 temperature=978.285 | | Etotal =817.201 grad(E)=66.639 E(BOND)=278.247 E(ANGL)=379.199 | | E(IMPR)=74.568 E(VDW )=17.178 E(CDIH)=48.849 E(NOE )=19.159 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1600.710 E(kin)=775.253 temperature=966.853 | | Etotal =825.457 grad(E)=68.807 E(BOND)=280.444 E(ANGL)=372.723 | | E(IMPR)=82.286 E(VDW )=19.621 E(CDIH)=51.189 E(NOE )=19.193 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1612.696 E(kin)=817.045 temperature=1018.973 | | Etotal =795.651 grad(E)=64.092 E(BOND)=280.829 E(ANGL)=334.958 | | E(IMPR)=78.029 E(VDW )=20.736 E(CDIH)=46.754 E(NOE )=34.345 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1620.316 E(kin)=807.331 temperature=1006.859 | | Etotal =812.985 grad(E)=67.430 E(BOND)=264.589 E(ANGL)=362.313 | | E(IMPR)=92.016 E(VDW )=22.314 E(CDIH)=42.796 E(NOE )=28.957 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1611.778 E(kin)=819.289 temperature=1021.772 | | Etotal =792.489 grad(E)=67.888 E(BOND)=268.528 E(ANGL)=366.748 | | E(IMPR)=73.626 E(VDW )=22.573 E(CDIH)=46.922 E(NOE )=14.091 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1610.235 E(kin)=782.067 temperature=975.350 | | Etotal =828.168 grad(E)=67.707 E(BOND)=265.492 E(ANGL)=396.031 | | E(IMPR)=94.252 E(VDW )=22.512 E(CDIH)=35.653 E(NOE )=14.228 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1627.312 E(kin)=831.141 temperature=1036.553 | | Etotal =796.171 grad(E)=66.655 E(BOND)=284.045 E(ANGL)=367.600 | | E(IMPR)=63.585 E(VDW )=22.682 E(CDIH)=43.236 E(NOE )=15.024 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1620.103 E(kin)=745.479 temperature=929.721 | | Etotal =874.624 grad(E)=71.580 E(BOND)=302.021 E(ANGL)=409.604 | | E(IMPR)=85.526 E(VDW )=22.607 E(CDIH)=31.245 E(NOE )=23.622 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1600.667 E(kin)=768.247 temperature=958.115 | | Etotal =832.421 grad(E)=68.320 E(BOND)=300.424 E(ANGL)=394.612 | | E(IMPR)=72.499 E(VDW )=22.135 E(CDIH)=24.483 E(NOE )=18.269 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1587.667 E(kin)=804.406 temperature=1003.211 | | Etotal =783.261 grad(E)=64.078 E(BOND)=289.243 E(ANGL)=355.014 | | E(IMPR)=77.511 E(VDW )=20.271 E(CDIH)=28.426 E(NOE )=12.796 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1588.624 E(kin)=803.076 temperature=1001.552 | | Etotal =785.548 grad(E)=65.608 E(BOND)=267.170 E(ANGL)=382.315 | | E(IMPR)=70.735 E(VDW )=19.754 E(CDIH)=27.865 E(NOE )=17.709 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1589.228 E(kin)=817.126 temperature=1019.075 | | Etotal =772.101 grad(E)=62.739 E(BOND)=242.508 E(ANGL)=378.210 | | E(IMPR)=93.970 E(VDW )=20.102 E(CDIH)=18.175 E(NOE )=19.137 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1595.147 E(kin)=807.307 temperature=1006.829 | | Etotal =787.840 grad(E)=66.269 E(BOND)=284.445 E(ANGL)=359.110 | | E(IMPR)=78.575 E(VDW )=21.154 E(CDIH)=33.724 E(NOE )=10.832 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1652.706 E(kin)=796.866 temperature=993.807 | | Etotal =855.840 grad(E)=66.444 E(BOND)=272.742 E(ANGL)=423.074 | | E(IMPR)=73.374 E(VDW )=21.050 E(CDIH)=48.580 E(NOE )=17.020 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1633.684 E(kin)=811.238 temperature=1011.732 | | Etotal =822.446 grad(E)=67.355 E(BOND)=281.902 E(ANGL)=375.283 | | E(IMPR)=86.680 E(VDW )=22.091 E(CDIH)=30.765 E(NOE )=25.725 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1617.338 E(kin)=829.594 temperature=1034.624 | | Etotal =787.744 grad(E)=63.779 E(BOND)=262.844 E(ANGL)=348.102 | | E(IMPR)=93.832 E(VDW )=23.608 E(CDIH)=22.987 E(NOE )=36.371 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1626.587 E(kin)=758.201 temperature=945.586 | | Etotal =868.387 grad(E)=69.541 E(BOND)=299.475 E(ANGL)=421.881 | | E(IMPR)=78.303 E(VDW )=25.952 E(CDIH)=23.991 E(NOE )=18.785 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1616.141 E(kin)=818.065 temperature=1020.246 | | Etotal =798.076 grad(E)=63.925 E(BOND)=263.384 E(ANGL)=382.217 | | E(IMPR)=91.156 E(VDW )=27.296 E(CDIH)=23.425 E(NOE )=10.598 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1619.319 E(kin)=793.578 temperature=989.706 | | Etotal =825.741 grad(E)=66.202 E(BOND)=296.155 E(ANGL)=372.573 | | E(IMPR)=81.060 E(VDW )=29.207 E(CDIH)=25.582 E(NOE )=21.165 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1615.069 E(kin)=817.831 temperature=1019.953 | | Etotal =797.238 grad(E)=62.101 E(BOND)=264.655 E(ANGL)=370.069 | | E(IMPR)=83.119 E(VDW )=29.924 E(CDIH)=28.600 E(NOE )=20.872 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1610.778 E(kin)=796.503 temperature=993.355 | | Etotal =814.275 grad(E)=64.283 E(BOND)=274.652 E(ANGL)=381.797 | | E(IMPR)=76.928 E(VDW )=31.513 E(CDIH)=32.989 E(NOE )=16.396 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1613.905 E(kin)=804.043 temperature=1002.758 | | Etotal =809.862 grad(E)=63.761 E(BOND)=258.259 E(ANGL)=395.979 | | E(IMPR)=70.714 E(VDW )=30.280 E(CDIH)=33.456 E(NOE )=21.173 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1614.517 E(kin)=823.068 temperature=1026.485 | | Etotal =791.449 grad(E)=62.028 E(BOND)=250.921 E(ANGL)=371.383 | | E(IMPR)=75.599 E(VDW )=28.684 E(CDIH)=32.116 E(NOE )=32.745 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1628.916 E(kin)=842.351 temperature=1050.534 | | Etotal =786.565 grad(E)=63.001 E(BOND)=271.931 E(ANGL)=347.588 | | E(IMPR)=73.571 E(VDW )=27.165 E(CDIH)=39.282 E(NOE )=27.027 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1642.545 E(kin)=768.438 temperature=958.354 | | Etotal =874.107 grad(E)=66.872 E(BOND)=308.119 E(ANGL)=403.062 | | E(IMPR)=81.440 E(VDW )=26.802 E(CDIH)=36.675 E(NOE )=18.010 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1610.947 E(kin)=791.633 temperature=987.280 | | Etotal =819.315 grad(E)=66.039 E(BOND)=261.243 E(ANGL)=402.442 | | E(IMPR)=85.673 E(VDW )=24.989 E(CDIH)=28.560 E(NOE )=16.408 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1652.573 E(kin)=806.479 temperature=1005.797 | | Etotal =846.094 grad(E)=64.716 E(BOND)=266.052 E(ANGL)=407.218 | | E(IMPR)=95.411 E(VDW )=24.178 E(CDIH)=28.507 E(NOE )=24.729 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1618.093 E(kin)=768.449 temperature=958.367 | | Etotal =849.644 grad(E)=68.504 E(BOND)=306.883 E(ANGL)=364.680 | | E(IMPR)=89.649 E(VDW )=23.221 E(CDIH)=38.475 E(NOE )=26.737 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1614.062 E(kin)=837.216 temperature=1044.130 | | Etotal =776.846 grad(E)=65.092 E(BOND)=244.919 E(ANGL)=356.059 | | E(IMPR)=84.473 E(VDW )=22.985 E(CDIH)=41.058 E(NOE )=27.352 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1583.712 E(kin)=855.830 temperature=1067.344 | | Etotal =727.882 grad(E)=60.944 E(BOND)=237.669 E(ANGL)=332.432 | | E(IMPR)=71.875 E(VDW )=21.693 E(CDIH)=36.344 E(NOE )=27.868 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1594.093 E(kin)=775.275 temperature=966.880 | | Etotal =818.818 grad(E)=65.422 E(BOND)=269.301 E(ANGL)=396.550 | | E(IMPR)=65.851 E(VDW )=21.149 E(CDIH)=38.057 E(NOE )=27.910 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1589.761 E(kin)=839.042 temperature=1046.407 | | Etotal =750.719 grad(E)=63.402 E(BOND)=232.213 E(ANGL)=368.715 | | E(IMPR)=73.292 E(VDW )=20.460 E(CDIH)=38.828 E(NOE )=17.209 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1581.447 E(kin)=755.736 temperature=942.512 | | Etotal =825.711 grad(E)=66.708 E(BOND)=268.423 E(ANGL)=408.851 | | E(IMPR)=71.136 E(VDW )=19.520 E(CDIH)=39.219 E(NOE )=18.562 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1583.396 E(kin)=818.291 temperature=1020.527 | | Etotal =765.106 grad(E)=62.381 E(BOND)=245.055 E(ANGL)=370.075 | | E(IMPR)=81.497 E(VDW )=19.222 E(CDIH)=30.189 E(NOE )=19.068 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1548.717 E(kin)=780.686 temperature=973.628 | | Etotal =768.031 grad(E)=60.239 E(BOND)=215.505 E(ANGL)=389.531 | | E(IMPR)=96.755 E(VDW )=18.469 E(CDIH)=24.911 E(NOE )=22.859 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1583.676 E(kin)=796.002 temperature=992.730 | | Etotal =787.674 grad(E)=64.864 E(BOND)=266.671 E(ANGL)=399.363 | | E(IMPR)=60.921 E(VDW )=17.259 E(CDIH)=23.737 E(NOE )=19.722 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1593.208 E(kin)=789.910 temperature=985.133 | | Etotal =803.298 grad(E)=66.522 E(BOND)=279.000 E(ANGL)=374.146 | | E(IMPR)=85.428 E(VDW )=19.921 E(CDIH)=32.662 E(NOE )=12.141 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1610.120 E(kin)=762.712 temperature=951.212 | | Etotal =847.408 grad(E)=66.099 E(BOND)=285.842 E(ANGL)=397.869 | | E(IMPR)=95.069 E(VDW )=22.939 E(CDIH)=28.008 E(NOE )=17.683 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1591.747 E(kin)=809.873 temperature=1010.029 | | Etotal =781.873 grad(E)=64.792 E(BOND)=228.045 E(ANGL)=400.368 | | E(IMPR)=79.156 E(VDW )=23.517 E(CDIH)=21.625 E(NOE )=29.161 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1578.512 E(kin)=793.981 temperature=990.210 | | Etotal =784.531 grad(E)=63.092 E(BOND)=260.413 E(ANGL)=368.149 | | E(IMPR)=67.489 E(VDW )=23.613 E(CDIH)=24.898 E(NOE )=39.969 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1615.187 E(kin)=794.098 temperature=990.355 | | Etotal =821.089 grad(E)=63.913 E(BOND)=250.098 E(ANGL)=390.125 | | E(IMPR)=96.450 E(VDW )=24.157 E(CDIH)=32.419 E(NOE )=27.841 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1598.359 E(kin)=823.362 temperature=1026.852 | | Etotal =774.997 grad(E)=66.639 E(BOND)=284.370 E(ANGL)=345.587 | | E(IMPR)=70.396 E(VDW )=23.767 E(CDIH)=33.784 E(NOE )=17.092 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1593.042 E(kin)=771.807 temperature=962.554 | | Etotal =821.236 grad(E)=68.175 E(BOND)=292.600 E(ANGL)=390.710 | | E(IMPR)=69.049 E(VDW )=22.868 E(CDIH)=30.388 E(NOE )=15.621 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1588.923 E(kin)=780.307 temperature=973.156 | | Etotal =808.615 grad(E)=66.631 E(BOND)=275.242 E(ANGL)=398.891 | | E(IMPR)=59.733 E(VDW )=20.430 E(CDIH)=31.218 E(NOE )=23.102 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1587.723 E(kin)=822.214 temperature=1025.420 | | Etotal =765.509 grad(E)=64.298 E(BOND)=246.065 E(ANGL)=360.938 | | E(IMPR)=92.219 E(VDW )=19.072 E(CDIH)=28.236 E(NOE )=18.979 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1589.622 E(kin)=792.874 temperature=988.829 | | Etotal =796.748 grad(E)=66.132 E(BOND)=268.208 E(ANGL)=397.977 | | E(IMPR)=75.534 E(VDW )=17.616 E(CDIH)=22.172 E(NOE )=15.242 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1560.091 E(kin)=742.694 temperature=926.246 | | Etotal =817.398 grad(E)=65.792 E(BOND)=294.372 E(ANGL)=387.438 | | E(IMPR)=79.192 E(VDW )=16.613 E(CDIH)=25.629 E(NOE )=14.154 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1584.895 E(kin)=824.953 temperature=1028.836 | | Etotal =759.941 grad(E)=64.124 E(BOND)=229.705 E(ANGL)=388.221 | | E(IMPR)=69.696 E(VDW )=16.885 E(CDIH)=34.563 E(NOE )=20.871 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2789.078 E(kin)=789.573 temperature=984.712 | | Etotal =1999.505 grad(E)=160.720 E(BOND)=282.568 E(ANGL)=968.673 | | E(IMPR)=677.281 E(VDW )=16.576 E(CDIH)=41.672 E(NOE )=12.735 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1832.875 E(kin)=824.999 temperature=1028.894 | | Etotal =1007.875 grad(E)=110.135 E(BOND)=308.299 E(ANGL)=433.839 | | E(IMPR)=179.150 E(VDW )=16.058 E(CDIH)=42.648 E(NOE )=27.882 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1760.589 E(kin)=814.231 temperature=1015.464 | | Etotal =946.359 grad(E)=104.029 E(BOND)=311.344 E(ANGL)=396.658 | | E(IMPR)=143.609 E(VDW )=17.124 E(CDIH)=40.741 E(NOE )=36.883 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1754.232 E(kin)=775.049 temperature=966.598 | | Etotal =979.182 grad(E)=104.579 E(BOND)=324.204 E(ANGL)=426.324 | | E(IMPR)=149.015 E(VDW )=15.578 E(CDIH)=48.712 E(NOE )=15.348 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1745.995 E(kin)=729.264 temperature=909.497 | | Etotal =1016.731 grad(E)=105.947 E(BOND)=316.607 E(ANGL)=446.266 | | E(IMPR)=173.075 E(VDW )=16.232 E(CDIH)=39.696 E(NOE )=24.856 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1723.069 E(kin)=783.737 temperature=977.433 | | Etotal =939.332 grad(E)=105.071 E(BOND)=233.253 E(ANGL)=465.037 | | E(IMPR)=170.316 E(VDW )=16.684 E(CDIH)=39.712 E(NOE )=14.330 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1725.175 E(kin)=802.383 temperature=1000.687 | | Etotal =922.792 grad(E)=98.800 E(BOND)=308.577 E(ANGL)=419.827 | | E(IMPR)=117.367 E(VDW )=17.614 E(CDIH)=45.638 E(NOE )=13.769 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1733.285 E(kin)=803.990 temperature=1002.692 | | Etotal =929.295 grad(E)=104.078 E(BOND)=298.244 E(ANGL)=419.584 | | E(IMPR)=140.348 E(VDW )=18.417 E(CDIH)=39.392 E(NOE )=13.310 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1715.284 E(kin)=789.830 temperature=985.032 | | Etotal =925.454 grad(E)=101.264 E(BOND)=290.861 E(ANGL)=415.199 | | E(IMPR)=142.013 E(VDW )=23.514 E(CDIH)=46.080 E(NOE )=7.787 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1722.888 E(kin)=780.088 temperature=972.882 | | Etotal =942.800 grad(E)=99.706 E(BOND)=311.234 E(ANGL)=446.782 | | E(IMPR)=109.390 E(VDW )=22.028 E(CDIH)=37.040 E(NOE )=16.326 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1685.666 E(kin)=763.501 temperature=952.196 | | Etotal =922.165 grad(E)=101.693 E(BOND)=258.304 E(ANGL)=453.485 | | E(IMPR)=139.210 E(VDW )=22.002 E(CDIH)=31.859 E(NOE )=17.304 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1761.812 E(kin)=811.723 temperature=1012.336 | | Etotal =950.089 grad(E)=106.160 E(BOND)=291.705 E(ANGL)=454.793 | | E(IMPR)=129.937 E(VDW )=21.227 E(CDIH)=35.253 E(NOE )=17.174 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1704.672 E(kin)=847.124 temperature=1056.486 | | Etotal =857.548 grad(E)=101.823 E(BOND)=245.228 E(ANGL)=413.931 | | E(IMPR)=129.343 E(VDW )=23.641 E(CDIH)=31.351 E(NOE )=14.054 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1713.778 E(kin)=808.058 temperature=1007.765 | | Etotal =905.720 grad(E)=102.120 E(BOND)=320.388 E(ANGL)=380.384 | | E(IMPR)=132.707 E(VDW )=23.916 E(CDIH)=31.046 E(NOE )=17.279 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1706.583 E(kin)=827.375 temperature=1031.856 | | Etotal =879.208 grad(E)=96.440 E(BOND)=253.613 E(ANGL)=406.765 | | E(IMPR)=138.796 E(VDW )=23.193 E(CDIH)=32.043 E(NOE )=24.798 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1702.386 E(kin)=845.438 temperature=1054.384 | | Etotal =856.948 grad(E)=98.068 E(BOND)=278.151 E(ANGL)=412.323 | | E(IMPR)=100.398 E(VDW )=22.380 E(CDIH)=28.683 E(NOE )=15.013 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1739.258 E(kin)=786.750 temperature=981.191 | | Etotal =952.509 grad(E)=103.364 E(BOND)=261.537 E(ANGL)=482.859 | | E(IMPR)=132.647 E(VDW )=22.837 E(CDIH)=38.457 E(NOE )=14.171 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1704.621 E(kin)=774.001 temperature=965.291 | | Etotal =930.620 grad(E)=101.979 E(BOND)=301.207 E(ANGL)=436.039 | | E(IMPR)=115.432 E(VDW )=21.999 E(CDIH)=30.884 E(NOE )=25.060 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1706.754 E(kin)=811.978 temperature=1012.655 | | Etotal =894.776 grad(E)=98.069 E(BOND)=310.175 E(ANGL)=402.101 | | E(IMPR)=113.387 E(VDW )=21.495 E(CDIH)=25.245 E(NOE )=22.373 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1697.321 E(kin)=770.662 temperature=961.128 | | Etotal =926.658 grad(E)=98.089 E(BOND)=344.528 E(ANGL)=402.470 | | E(IMPR)=115.445 E(VDW )=20.342 E(CDIH)=30.989 E(NOE )=12.885 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1716.249 E(kin)=740.389 temperature=923.373 | | Etotal =975.859 grad(E)=102.132 E(BOND)=321.315 E(ANGL)=450.235 | | E(IMPR)=117.565 E(VDW )=19.488 E(CDIH)=43.802 E(NOE )=23.454 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1725.836 E(kin)=771.067 temperature=961.632 | | Etotal =954.769 grad(E)=100.274 E(BOND)=349.125 E(ANGL)=400.481 | | E(IMPR)=121.048 E(VDW )=19.759 E(CDIH)=40.290 E(NOE )=24.065 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1713.823 E(kin)=803.824 temperature=1002.485 | | Etotal =909.999 grad(E)=93.994 E(BOND)=289.590 E(ANGL)=435.274 | | E(IMPR)=104.839 E(VDW )=19.602 E(CDIH)=44.245 E(NOE )=16.448 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1699.745 E(kin)=821.599 temperature=1024.652 | | Etotal =878.146 grad(E)=94.099 E(BOND)=278.863 E(ANGL)=428.600 | | E(IMPR)=92.613 E(VDW )=19.464 E(CDIH)=39.722 E(NOE )=18.883 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1686.283 E(kin)=786.124 temperature=980.410 | | Etotal =900.159 grad(E)=93.274 E(BOND)=294.199 E(ANGL)=416.794 | | E(IMPR)=113.812 E(VDW )=18.810 E(CDIH)=39.401 E(NOE )=17.144 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1711.766 E(kin)=820.834 temperature=1023.699 | | Etotal =890.931 grad(E)=97.511 E(BOND)=245.628 E(ANGL)=440.377 | | E(IMPR)=142.297 E(VDW )=19.258 E(CDIH)=33.390 E(NOE )=9.981 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1692.759 E(kin)=829.613 temperature=1034.647 | | Etotal =863.147 grad(E)=95.937 E(BOND)=289.870 E(ANGL)=390.585 | | E(IMPR)=105.387 E(VDW )=19.312 E(CDIH)=34.127 E(NOE )=23.865 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1673.689 E(kin)=788.590 temperature=983.486 | | Etotal =885.099 grad(E)=95.712 E(BOND)=294.186 E(ANGL)=424.629 | | E(IMPR)=103.286 E(VDW )=16.571 E(CDIH)=32.284 E(NOE )=14.144 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1700.554 E(kin)=811.301 temperature=1011.809 | | Etotal =889.254 grad(E)=99.479 E(BOND)=279.382 E(ANGL)=412.740 | | E(IMPR)=132.030 E(VDW )=16.381 E(CDIH)=30.703 E(NOE )=18.018 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1688.836 E(kin)=825.108 temperature=1029.029 | | Etotal =863.728 grad(E)=95.552 E(BOND)=253.160 E(ANGL)=404.713 | | E(IMPR)=137.136 E(VDW )=17.501 E(CDIH)=28.415 E(NOE )=22.804 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1685.475 E(kin)=777.165 temperature=969.237 | | Etotal =908.310 grad(E)=94.770 E(BOND)=301.418 E(ANGL)=456.813 | | E(IMPR)=86.377 E(VDW )=17.700 E(CDIH)=26.547 E(NOE )=19.455 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1708.233 E(kin)=768.420 temperature=958.331 | | Etotal =939.812 grad(E)=100.336 E(BOND)=301.326 E(ANGL)=451.537 | | E(IMPR)=116.529 E(VDW )=19.171 E(CDIH)=28.339 E(NOE )=22.910 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1717.220 E(kin)=770.479 temperature=960.899 | | Etotal =946.741 grad(E)=98.432 E(BOND)=343.744 E(ANGL)=434.702 | | E(IMPR)=90.212 E(VDW )=20.927 E(CDIH)=28.899 E(NOE )=28.256 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1704.729 E(kin)=768.315 temperature=958.200 | | Etotal =936.414 grad(E)=98.902 E(BOND)=293.393 E(ANGL)=465.031 | | E(IMPR)=108.383 E(VDW )=20.931 E(CDIH)=30.334 E(NOE )=18.342 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1718.951 E(kin)=851.980 temperature=1062.543 | | Etotal =866.971 grad(E)=95.350 E(BOND)=300.600 E(ANGL)=381.472 | | E(IMPR)=101.170 E(VDW )=20.226 E(CDIH)=34.457 E(NOE )=29.047 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1738.473 E(kin)=800.952 temperature=998.903 | | Etotal =937.521 grad(E)=102.523 E(BOND)=273.051 E(ANGL)=451.325 | | E(IMPR)=130.971 E(VDW )=21.689 E(CDIH)=36.755 E(NOE )=23.730 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1723.776 E(kin)=808.982 temperature=1008.917 | | Etotal =914.794 grad(E)=98.358 E(BOND)=303.388 E(ANGL)=401.078 | | E(IMPR)=125.548 E(VDW )=21.049 E(CDIH)=31.643 E(NOE )=32.088 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1721.816 E(kin)=802.686 temperature=1001.066 | | Etotal =919.129 grad(E)=94.676 E(BOND)=304.541 E(ANGL)=421.234 | | E(IMPR)=103.115 E(VDW )=19.345 E(CDIH)=31.684 E(NOE )=39.212 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1719.681 E(kin)=794.153 temperature=990.424 | | Etotal =925.528 grad(E)=101.021 E(BOND)=288.650 E(ANGL)=429.016 | | E(IMPR)=116.086 E(VDW )=18.486 E(CDIH)=36.016 E(NOE )=37.274 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1730.965 E(kin)=786.381 temperature=980.731 | | Etotal =944.584 grad(E)=100.919 E(BOND)=306.646 E(ANGL)=442.539 | | E(IMPR)=119.779 E(VDW )=18.300 E(CDIH)=35.915 E(NOE )=21.406 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1682.870 E(kin)=823.237 temperature=1026.695 | | Etotal =859.634 grad(E)=92.587 E(BOND)=283.224 E(ANGL)=404.543 | | E(IMPR)=84.467 E(VDW )=16.289 E(CDIH)=34.969 E(NOE )=36.141 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1703.626 E(kin)=754.960 temperature=941.544 | | Etotal =948.666 grad(E)=97.552 E(BOND)=323.014 E(ANGL)=449.097 | | E(IMPR)=93.900 E(VDW )=16.227 E(CDIH)=35.427 E(NOE )=31.000 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1699.041 E(kin)=792.068 temperature=987.824 | | Etotal =906.973 grad(E)=97.916 E(BOND)=286.439 E(ANGL)=411.020 | | E(IMPR)=128.672 E(VDW )=16.558 E(CDIH)=34.093 E(NOE )=30.191 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1684.774 E(kin)=821.826 temperature=1024.936 | | Etotal =862.948 grad(E)=94.036 E(BOND)=278.596 E(ANGL)=404.079 | | E(IMPR)=101.061 E(VDW )=16.172 E(CDIH)=43.008 E(NOE )=20.033 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1697.630 E(kin)=846.652 temperature=1055.898 | | Etotal =850.978 grad(E)=95.543 E(BOND)=247.714 E(ANGL)=398.272 | | E(IMPR)=115.466 E(VDW )=16.068 E(CDIH)=46.742 E(NOE )=26.716 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1724.731 E(kin)=839.809 temperature=1047.363 | | Etotal =884.922 grad(E)=97.171 E(BOND)=273.027 E(ANGL)=415.806 | | E(IMPR)=118.032 E(VDW )=17.077 E(CDIH)=43.149 E(NOE )=17.832 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1707.992 E(kin)=836.114 temperature=1042.756 | | Etotal =871.878 grad(E)=96.817 E(BOND)=256.626 E(ANGL)=409.551 | | E(IMPR)=131.046 E(VDW )=17.441 E(CDIH)=38.264 E(NOE )=18.948 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1685.428 E(kin)=787.937 temperature=982.671 | | Etotal =897.491 grad(E)=99.604 E(BOND)=285.567 E(ANGL)=428.761 | | E(IMPR)=113.331 E(VDW )=18.725 E(CDIH)=33.282 E(NOE )=17.826 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1688.371 E(kin)=795.764 temperature=992.433 | | Etotal =892.607 grad(E)=101.004 E(BOND)=288.935 E(ANGL)=424.966 | | E(IMPR)=110.918 E(VDW )=18.484 E(CDIH)=30.737 E(NOE )=18.567 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1683.912 E(kin)=808.425 temperature=1008.223 | | Etotal =875.486 grad(E)=98.015 E(BOND)=330.836 E(ANGL)=373.000 | | E(IMPR)=105.839 E(VDW )=16.965 E(CDIH)=25.653 E(NOE )=23.194 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1690.870 E(kin)=793.164 temperature=989.190 | | Etotal =897.707 grad(E)=97.769 E(BOND)=277.422 E(ANGL)=448.060 | | E(IMPR)=104.681 E(VDW )=18.332 E(CDIH)=27.156 E(NOE )=22.054 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1673.824 E(kin)=784.532 temperature=978.425 | | Etotal =889.292 grad(E)=93.834 E(BOND)=323.289 E(ANGL)=393.966 | | E(IMPR)=97.718 E(VDW )=18.420 E(CDIH)=29.557 E(NOE )=26.342 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1684.726 E(kin)=802.261 temperature=1000.535 | | Etotal =882.466 grad(E)=95.011 E(BOND)=299.912 E(ANGL)=409.539 | | E(IMPR)=99.840 E(VDW )=19.271 E(CDIH)=33.044 E(NOE )=20.860 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1707.350 E(kin)=801.880 temperature=1000.060 | | Etotal =905.470 grad(E)=98.979 E(BOND)=333.920 E(ANGL)=385.889 | | E(IMPR)=105.023 E(VDW )=21.207 E(CDIH)=35.972 E(NOE )=23.458 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1703.338 E(kin)=808.832 temperature=1008.730 | | Etotal =894.507 grad(E)=99.248 E(BOND)=280.828 E(ANGL)=435.447 | | E(IMPR)=104.073 E(VDW )=21.055 E(CDIH)=35.921 E(NOE )=17.183 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1699.288 E(kin)=794.930 temperature=991.393 | | Etotal =904.358 grad(E)=98.130 E(BOND)=297.919 E(ANGL)=430.817 | | E(IMPR)=106.660 E(VDW )=19.753 E(CDIH)=33.487 E(NOE )=15.722 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1691.184 E(kin)=813.113 temperature=1014.069 | | Etotal =878.071 grad(E)=99.365 E(BOND)=274.088 E(ANGL)=417.410 | | E(IMPR)=110.983 E(VDW )=18.431 E(CDIH)=38.046 E(NOE )=19.112 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1701.081 E(kin)=830.314 temperature=1035.522 | | Etotal =870.767 grad(E)=95.083 E(BOND)=279.227 E(ANGL)=408.477 | | E(IMPR)=100.476 E(VDW )=19.525 E(CDIH)=38.697 E(NOE )=24.366 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1729.494 E(kin)=818.283 temperature=1020.517 | | Etotal =911.211 grad(E)=99.140 E(BOND)=318.314 E(ANGL)=411.126 | | E(IMPR)=97.358 E(VDW )=19.864 E(CDIH)=32.442 E(NOE )=32.107 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1712.346 E(kin)=819.340 temperature=1021.835 | | Etotal =893.006 grad(E)=100.717 E(BOND)=300.621 E(ANGL)=415.997 | | E(IMPR)=102.348 E(VDW )=20.652 E(CDIH)=28.889 E(NOE )=24.499 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1676.641 E(kin)=798.272 temperature=995.560 | | Etotal =878.370 grad(E)=96.399 E(BOND)=325.769 E(ANGL)=380.919 | | E(IMPR)=102.239 E(VDW )=21.119 E(CDIH)=27.900 E(NOE )=20.424 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1721.880 E(kin)=786.307 temperature=980.639 | | Etotal =935.573 grad(E)=102.010 E(BOND)=317.085 E(ANGL)=439.516 | | E(IMPR)=97.210 E(VDW )=21.133 E(CDIH)=31.560 E(NOE )=29.068 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1717.737 E(kin)=810.725 temperature=1011.092 | | Etotal =907.011 grad(E)=99.460 E(BOND)=286.774 E(ANGL)=407.910 | | E(IMPR)=123.028 E(VDW )=20.321 E(CDIH)=33.652 E(NOE )=35.327 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1707.401 E(kin)=813.135 temperature=1014.097 | | Etotal =894.267 grad(E)=96.866 E(BOND)=307.409 E(ANGL)=437.215 | | E(IMPR)=88.876 E(VDW )=18.813 E(CDIH)=27.717 E(NOE )=14.236 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1689.234 E(kin)=828.724 temperature=1033.539 | | Etotal =860.509 grad(E)=95.463 E(BOND)=263.269 E(ANGL)=442.225 | | E(IMPR)=85.705 E(VDW )=18.088 E(CDIH)=30.107 E(NOE )=21.115 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1703.428 E(kin)=812.228 temperature=1012.966 | | Etotal =891.200 grad(E)=95.849 E(BOND)=282.424 E(ANGL)=443.647 | | E(IMPR)=91.921 E(VDW )=18.051 E(CDIH)=31.468 E(NOE )=23.690 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1688.762 E(kin)=778.173 temperature=970.494 | | Etotal =910.589 grad(E)=98.828 E(BOND)=323.237 E(ANGL)=424.342 | | E(IMPR)=105.645 E(VDW )=17.258 E(CDIH)=24.117 E(NOE )=15.990 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1668.672 E(kin)=819.291 temperature=1021.774 | | Etotal =849.381 grad(E)=93.338 E(BOND)=308.052 E(ANGL)=383.131 | | E(IMPR)=91.242 E(VDW )=18.427 E(CDIH)=26.834 E(NOE )=21.696 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1686.630 E(kin)=789.784 temperature=984.976 | | Etotal =896.845 grad(E)=97.894 E(BOND)=319.883 E(ANGL)=402.724 | | E(IMPR)=102.636 E(VDW )=18.078 E(CDIH)=36.934 E(NOE )=16.589 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1706.332 E(kin)=807.596 temperature=1007.189 | | Etotal =898.736 grad(E)=101.153 E(BOND)=294.023 E(ANGL)=409.358 | | E(IMPR)=111.833 E(VDW )=19.589 E(CDIH)=38.375 E(NOE )=25.558 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1701.485 E(kin)=823.653 temperature=1027.214 | | Etotal =877.832 grad(E)=97.160 E(BOND)=242.755 E(ANGL)=423.480 | | E(IMPR)=136.850 E(VDW )=19.378 E(CDIH)=30.978 E(NOE )=24.391 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1719.690 E(kin)=777.299 temperature=969.404 | | Etotal =942.391 grad(E)=101.171 E(BOND)=310.906 E(ANGL)=428.152 | | E(IMPR)=122.306 E(VDW )=19.102 E(CDIH)=31.124 E(NOE )=30.803 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1730.118 E(kin)=762.999 temperature=951.570 | | Etotal =967.119 grad(E)=103.926 E(BOND)=293.467 E(ANGL)=474.824 | | E(IMPR)=117.229 E(VDW )=19.557 E(CDIH)=30.128 E(NOE )=31.914 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1740.213 E(kin)=828.074 temperature=1032.728 | | Etotal =912.139 grad(E)=98.486 E(BOND)=257.768 E(ANGL)=434.861 | | E(IMPR)=125.311 E(VDW )=20.931 E(CDIH)=37.941 E(NOE )=35.328 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1746.561 E(kin)=775.804 temperature=967.540 | | Etotal =970.757 grad(E)=103.759 E(BOND)=314.722 E(ANGL)=455.508 | | E(IMPR)=113.247 E(VDW )=22.275 E(CDIH)=31.378 E(NOE )=33.627 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1733.376 E(kin)=814.502 temperature=1015.802 | | Etotal =918.874 grad(E)=100.320 E(BOND)=294.775 E(ANGL)=450.101 | | E(IMPR)=98.002 E(VDW )=22.802 E(CDIH)=30.786 E(NOE )=22.407 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1729.132 E(kin)=751.744 temperature=937.534 | | Etotal =977.388 grad(E)=104.884 E(BOND)=334.036 E(ANGL)=440.936 | | E(IMPR)=114.522 E(VDW )=24.588 E(CDIH)=42.841 E(NOE )=20.463 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1728.843 E(kin)=849.585 temperature=1059.555 | | Etotal =879.258 grad(E)=98.012 E(BOND)=311.936 E(ANGL)=372.592 | | E(IMPR)=109.962 E(VDW )=24.017 E(CDIH)=44.248 E(NOE )=16.503 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1702.236 E(kin)=781.491 temperature=974.632 | | Etotal =920.745 grad(E)=103.292 E(BOND)=274.148 E(ANGL)=464.799 | | E(IMPR)=105.643 E(VDW )=21.911 E(CDIH)=28.212 E(NOE )=26.032 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1703.790 E(kin)=798.457 temperature=995.791 | | Etotal =905.333 grad(E)=97.160 E(BOND)=317.186 E(ANGL)=398.943 | | E(IMPR)=102.805 E(VDW )=20.513 E(CDIH)=30.358 E(NOE )=35.527 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1712.030 E(kin)=817.754 temperature=1019.858 | | Etotal =894.275 grad(E)=96.740 E(BOND)=277.691 E(ANGL)=427.992 | | E(IMPR)=109.910 E(VDW )=20.481 E(CDIH)=29.744 E(NOE )=28.458 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1726.821 E(kin)=829.148 temperature=1034.068 | | Etotal =897.673 grad(E)=104.064 E(BOND)=305.613 E(ANGL)=386.183 | | E(IMPR)=130.620 E(VDW )=20.660 E(CDIH)=31.501 E(NOE )=23.097 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1737.524 E(kin)=796.666 temperature=993.558 | | Etotal =940.858 grad(E)=104.258 E(BOND)=336.446 E(ANGL)=434.622 | | E(IMPR)=94.813 E(VDW )=19.076 E(CDIH)=35.488 E(NOE )=20.413 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1721.984 E(kin)=807.522 temperature=1007.097 | | Etotal =914.462 grad(E)=98.603 E(BOND)=301.529 E(ANGL)=439.009 | | E(IMPR)=106.610 E(VDW )=19.621 E(CDIH)=27.987 E(NOE )=19.705 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1695.048 E(kin)=830.305 temperature=1035.511 | | Etotal =864.743 grad(E)=94.735 E(BOND)=259.202 E(ANGL)=427.700 | | E(IMPR)=102.099 E(VDW )=20.896 E(CDIH)=29.200 E(NOE )=25.646 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1708.613 E(kin)=826.286 temperature=1030.498 | | Etotal =882.327 grad(E)=100.495 E(BOND)=272.420 E(ANGL)=421.276 | | E(IMPR)=116.688 E(VDW )=20.455 E(CDIH)=22.862 E(NOE )=28.627 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1721.122 E(kin)=796.720 temperature=993.625 | | Etotal =924.402 grad(E)=101.340 E(BOND)=273.914 E(ANGL)=476.530 | | E(IMPR)=105.468 E(VDW )=19.078 E(CDIH)=27.947 E(NOE )=21.465 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1703.929 E(kin)=806.112 temperature=1005.339 | | Etotal =897.817 grad(E)=99.715 E(BOND)=326.257 E(ANGL)=384.915 | | E(IMPR)=112.897 E(VDW )=17.679 E(CDIH)=22.882 E(NOE )=33.186 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1695.046 E(kin)=777.329 temperature=969.442 | | Etotal =917.717 grad(E)=100.655 E(BOND)=304.414 E(ANGL)=442.306 | | E(IMPR)=106.612 E(VDW )=16.732 E(CDIH)=33.177 E(NOE )=14.476 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1703.628 E(kin)=799.955 temperature=997.660 | | Etotal =903.673 grad(E)=98.938 E(BOND)=292.806 E(ANGL)=433.122 | | E(IMPR)=104.711 E(VDW )=15.928 E(CDIH)=37.388 E(NOE )=19.717 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1710.070 E(kin)=781.223 temperature=974.299 | | Etotal =928.847 grad(E)=101.690 E(BOND)=283.435 E(ANGL)=440.830 | | E(IMPR)=130.660 E(VDW )=14.357 E(CDIH)=32.234 E(NOE )=27.330 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1709.204 E(kin)=840.001 temperature=1047.602 | | Etotal =869.204 grad(E)=98.932 E(BOND)=288.319 E(ANGL)=397.901 | | E(IMPR)=110.151 E(VDW )=14.812 E(CDIH)=37.213 E(NOE )=20.808 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1709.665 E(kin)=800.049 temperature=997.777 | | Etotal =909.616 grad(E)=100.344 E(BOND)=321.233 E(ANGL)=416.939 | | E(IMPR)=98.964 E(VDW )=15.680 E(CDIH)=39.676 E(NOE )=17.124 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1737.993 E(kin)=838.771 temperature=1046.069 | | Etotal =899.222 grad(E)=104.874 E(BOND)=324.500 E(ANGL)=392.351 | | E(IMPR)=110.432 E(VDW )=16.296 E(CDIH)=42.385 E(NOE )=13.258 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1701.164 E(kin)=783.862 temperature=977.589 | | Etotal =917.302 grad(E)=100.581 E(BOND)=316.674 E(ANGL)=432.927 | | E(IMPR)=86.882 E(VDW )=17.173 E(CDIH)=41.399 E(NOE )=22.247 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1703.967 E(kin)=789.650 temperature=984.808 | | Etotal =914.317 grad(E)=99.666 E(BOND)=275.121 E(ANGL)=462.244 | | E(IMPR)=110.186 E(VDW )=18.371 E(CDIH)=39.021 E(NOE )=9.376 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1720.138 E(kin)=814.895 temperature=1016.291 | | Etotal =905.244 grad(E)=99.332 E(BOND)=299.962 E(ANGL)=425.824 | | E(IMPR)=102.349 E(VDW )=19.046 E(CDIH)=46.961 E(NOE )=11.102 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1692.001 E(kin)=819.471 temperature=1021.999 | | Etotal =872.530 grad(E)=97.504 E(BOND)=316.121 E(ANGL)=382.955 | | E(IMPR)=93.329 E(VDW )=16.974 E(CDIH)=35.152 E(NOE )=28.000 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1694.279 E(kin)=757.491 temperature=944.700 | | Etotal =936.788 grad(E)=104.125 E(BOND)=297.640 E(ANGL)=442.380 | | E(IMPR)=127.878 E(VDW )=15.693 E(CDIH)=24.819 E(NOE )=28.378 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1692.410 E(kin)=782.480 temperature=975.866 | | Etotal =909.930 grad(E)=100.291 E(BOND)=311.880 E(ANGL)=440.735 | | E(IMPR)=90.273 E(VDW )=15.361 E(CDIH)=21.437 E(NOE )=30.244 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1676.409 E(kin)=784.890 temperature=978.871 | | Etotal =891.519 grad(E)=94.548 E(BOND)=311.446 E(ANGL)=431.765 | | E(IMPR)=86.726 E(VDW )=15.771 E(CDIH)=22.168 E(NOE )=23.642 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1693.615 E(kin)=781.701 temperature=974.894 | | Etotal =911.915 grad(E)=98.306 E(BOND)=332.037 E(ANGL)=409.916 | | E(IMPR)=115.072 E(VDW )=15.181 E(CDIH)=25.382 E(NOE )=14.327 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1696.130 E(kin)=792.721 temperature=988.638 | | Etotal =903.408 grad(E)=103.590 E(BOND)=303.411 E(ANGL)=438.340 | | E(IMPR)=94.202 E(VDW )=14.894 E(CDIH)=29.755 E(NOE )=22.807 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1688.318 E(kin)=774.645 temperature=966.095 | | Etotal =913.673 grad(E)=97.557 E(BOND)=299.335 E(ANGL)=452.790 | | E(IMPR)=101.405 E(VDW )=15.446 E(CDIH)=28.078 E(NOE )=16.620 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1674.740 E(kin)=765.907 temperature=955.197 | | Etotal =908.833 grad(E)=99.793 E(BOND)=287.302 E(ANGL)=454.510 | | E(IMPR)=102.716 E(VDW )=14.664 E(CDIH)=32.052 E(NOE )=17.589 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1696.034 E(kin)=769.934 temperature=960.219 | | Etotal =926.100 grad(E)=99.939 E(BOND)=311.577 E(ANGL)=439.099 | | E(IMPR)=104.972 E(VDW )=15.387 E(CDIH)=32.314 E(NOE )=22.752 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1678.844 E(kin)=848.899 temperature=1058.700 | | Etotal =829.944 grad(E)=95.547 E(BOND)=295.508 E(ANGL)=368.805 | | E(IMPR)=100.351 E(VDW )=16.639 E(CDIH)=27.982 E(NOE )=20.659 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1692.956 E(kin)=815.368 temperature=1016.881 | | Etotal =877.588 grad(E)=96.137 E(BOND)=278.225 E(ANGL)=454.611 | | E(IMPR)=85.757 E(VDW )=18.917 E(CDIH)=21.520 E(NOE )=18.559 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1686.898 E(kin)=798.878 temperature=996.317 | | Etotal =888.019 grad(E)=100.537 E(BOND)=314.649 E(ANGL)=414.700 | | E(IMPR)=95.687 E(VDW )=18.471 E(CDIH)=24.528 E(NOE )=19.983 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1695.982 E(kin)=813.501 temperature=1014.553 | | Etotal =882.482 grad(E)=91.810 E(BOND)=286.276 E(ANGL)=411.581 | | E(IMPR)=89.874 E(VDW )=19.594 E(CDIH)=32.239 E(NOE )=42.916 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1721.570 E(kin)=793.836 temperature=990.028 | | Etotal =927.734 grad(E)=97.564 E(BOND)=317.591 E(ANGL)=432.192 | | E(IMPR)=105.464 E(VDW )=21.015 E(CDIH)=31.348 E(NOE )=20.124 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1707.937 E(kin)=781.019 temperature=974.044 | | Etotal =926.917 grad(E)=94.909 E(BOND)=327.430 E(ANGL)=410.637 | | E(IMPR)=111.498 E(VDW )=19.821 E(CDIH)=36.713 E(NOE )=20.819 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1701.089 E(kin)=829.731 temperature=1034.795 | | Etotal =871.358 grad(E)=96.003 E(BOND)=302.326 E(ANGL)=392.750 | | E(IMPR)=105.208 E(VDW )=20.644 E(CDIH)=34.087 E(NOE )=16.343 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1696.991 E(kin)=823.926 temperature=1027.554 | | Etotal =873.065 grad(E)=94.820 E(BOND)=294.900 E(ANGL)=374.776 | | E(IMPR)=127.793 E(VDW )=21.170 E(CDIH)=42.528 E(NOE )=11.899 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1693.335 E(kin)=791.538 temperature=987.162 | | Etotal =901.797 grad(E)=98.369 E(BOND)=243.890 E(ANGL)=460.788 | | E(IMPR)=110.354 E(VDW )=22.858 E(CDIH)=34.922 E(NOE )=28.984 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1725.908 E(kin)=804.768 temperature=1003.662 | | Etotal =921.140 grad(E)=94.551 E(BOND)=295.573 E(ANGL)=443.843 | | E(IMPR)=98.647 E(VDW )=27.911 E(CDIH)=33.331 E(NOE )=21.835 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1737.714 E(kin)=805.770 temperature=1004.912 | | Etotal =931.943 grad(E)=96.505 E(BOND)=275.411 E(ANGL)=419.342 | | E(IMPR)=137.082 E(VDW )=30.312 E(CDIH)=33.263 E(NOE )=36.534 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1754.155 E(kin)=739.913 temperature=922.778 | | Etotal =1014.242 grad(E)=105.167 E(BOND)=301.967 E(ANGL)=490.786 | | E(IMPR)=126.727 E(VDW )=30.927 E(CDIH)=31.428 E(NOE )=32.407 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1732.259 E(kin)=838.033 temperature=1045.148 | | Etotal =894.226 grad(E)=96.357 E(BOND)=301.888 E(ANGL)=412.472 | | E(IMPR)=98.203 E(VDW )=32.336 E(CDIH)=32.001 E(NOE )=17.326 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1699.470 E(kin)=795.853 temperature=992.543 | | Etotal =903.617 grad(E)=93.973 E(BOND)=300.086 E(ANGL)=419.991 | | E(IMPR)=91.420 E(VDW )=32.004 E(CDIH)=33.195 E(NOE )=26.921 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1728.679 E(kin)=770.547 temperature=960.983 | | Etotal =958.132 grad(E)=102.291 E(BOND)=316.560 E(ANGL)=459.088 | | E(IMPR)=105.393 E(VDW )=29.702 E(CDIH)=35.436 E(NOE )=11.953 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1743.859 E(kin)=803.714 temperature=1002.348 | | Etotal =940.145 grad(E)=97.872 E(BOND)=309.838 E(ANGL)=410.812 | | E(IMPR)=131.166 E(VDW )=28.668 E(CDIH)=42.884 E(NOE )=16.777 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1730.094 E(kin)=816.277 temperature=1018.015 | | Etotal =913.817 grad(E)=95.630 E(BOND)=295.208 E(ANGL)=422.558 | | E(IMPR)=115.196 E(VDW )=28.693 E(CDIH)=37.582 E(NOE )=14.581 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1739.515 E(kin)=744.903 temperature=929.002 | | Etotal =994.612 grad(E)=102.840 E(BOND)=319.315 E(ANGL)=461.257 | | E(IMPR)=126.006 E(VDW )=28.886 E(CDIH)=41.106 E(NOE )=18.043 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1718.274 E(kin)=805.348 temperature=1004.385 | | Etotal =912.926 grad(E)=98.158 E(BOND)=309.928 E(ANGL)=406.281 | | E(IMPR)=118.816 E(VDW )=30.655 E(CDIH)=32.884 E(NOE )=14.362 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1731.679 E(kin)=822.502 temperature=1025.779 | | Etotal =909.177 grad(E)=98.271 E(BOND)=310.282 E(ANGL)=432.606 | | E(IMPR)=86.096 E(VDW )=30.116 E(CDIH)=30.021 E(NOE )=20.056 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1718.808 E(kin)=801.516 temperature=999.606 | | Etotal =917.293 grad(E)=100.015 E(BOND)=295.887 E(ANGL)=443.726 | | E(IMPR)=97.835 E(VDW )=26.892 E(CDIH)=30.943 E(NOE )=22.010 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1736.668 E(kin)=783.814 temperature=977.530 | | Etotal =952.854 grad(E)=101.863 E(BOND)=296.383 E(ANGL)=464.127 | | E(IMPR)=119.285 E(VDW )=24.719 E(CDIH)=34.906 E(NOE )=13.433 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1717.374 E(kin)=789.423 temperature=984.525 | | Etotal =927.951 grad(E)=101.373 E(BOND)=346.133 E(ANGL)=410.911 | | E(IMPR)=98.376 E(VDW )=22.917 E(CDIH)=31.499 E(NOE )=18.116 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1728.250 E(kin)=815.592 temperature=1017.161 | | Etotal =912.658 grad(E)=101.588 E(BOND)=258.483 E(ANGL)=477.886 | | E(IMPR)=92.168 E(VDW )=20.759 E(CDIH)=36.100 E(NOE )=27.263 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1729.731 E(kin)=780.459 temperature=973.345 | | Etotal =949.273 grad(E)=104.008 E(BOND)=324.673 E(ANGL)=437.647 | | E(IMPR)=112.066 E(VDW )=19.786 E(CDIH)=40.524 E(NOE )=14.577 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1711.605 E(kin)=806.336 temperature=1005.618 | | Etotal =905.269 grad(E)=96.564 E(BOND)=286.722 E(ANGL)=421.617 | | E(IMPR)=125.016 E(VDW )=19.680 E(CDIH)=37.256 E(NOE )=14.977 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1735.202 E(kin)=797.971 temperature=995.186 | | Etotal =937.231 grad(E)=102.207 E(BOND)=310.425 E(ANGL)=435.567 | | E(IMPR)=93.486 E(VDW )=19.818 E(CDIH)=47.715 E(NOE )=30.219 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1728.673 E(kin)=878.123 temperature=1095.147 | | Etotal =850.549 grad(E)=92.090 E(BOND)=263.864 E(ANGL)=409.674 | | E(IMPR)=98.052 E(VDW )=20.371 E(CDIH)=46.739 E(NOE )=11.849 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3570.784 E(kin)=834.725 temperature=1041.023 | | Etotal =2736.059 grad(E)=116.342 E(BOND)=297.550 E(ANGL)=416.811 | | E(IMPR)=111.587 E(VDW )=14.468 E(CDIH)=1884.033 E(NOE )=11.609 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1581.559 E(kin)=754.597 temperature=941.092 | | Etotal =826.961 grad(E)=73.595 E(BOND)=196.663 E(ANGL)=364.599 | | E(IMPR)=78.262 E(VDW )=20.979 E(CDIH)=109.577 E(NOE )=56.881 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990623 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1589.132 E(kin)=754.597 temperature=941.092 | | Etotal =834.535 grad(E)=73.593 E(BOND)=196.663 E(ANGL)=364.599 | | E(IMPR)=78.262 E(VDW )=28.552 E(CDIH)=109.577 E(NOE )=56.881 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1412.931 E(kin)=729.650 temperature=909.979 | | Etotal =683.281 grad(E)=68.066 E(BOND)=163.870 E(ANGL)=298.180 | | E(IMPR)=67.028 E(VDW )=19.912 E(CDIH)=70.336 E(NOE )=63.955 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01109 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1419.830 E(kin)=729.650 temperature=909.979 | | Etotal =690.180 grad(E)=68.067 E(BOND)=163.870 E(ANGL)=298.180 | | E(IMPR)=67.028 E(VDW )=26.811 E(CDIH)=70.336 E(NOE )=63.955 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1388.706 E(kin)=646.192 temperature=805.895 | | Etotal =742.514 grad(E)=71.693 E(BOND)=194.085 E(ANGL)=346.145 | | E(IMPR)=61.427 E(VDW )=24.416 E(CDIH)=31.556 E(NOE )=84.885 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948111 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1397.048 E(kin)=646.192 temperature=805.895 | | Etotal =750.857 grad(E)=71.693 E(BOND)=194.085 E(ANGL)=346.145 | | E(IMPR)=61.427 E(VDW )=32.758 E(CDIH)=31.556 E(NOE )=84.885 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1344.090 E(kin)=629.728 temperature=785.362 | | Etotal =714.361 grad(E)=70.412 E(BOND)=171.613 E(ANGL)=310.998 | | E(IMPR)=68.069 E(VDW )=15.614 E(CDIH)=16.279 E(NOE )=131.789 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981703 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1349.019 E(kin)=629.728 temperature=785.362 | | Etotal =719.291 grad(E)=70.417 E(BOND)=171.613 E(ANGL)=310.998 | | E(IMPR)=68.069 E(VDW )=20.543 E(CDIH)=16.279 E(NOE )=131.789 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1300.737 E(kin)=630.975 temperature=786.917 | | Etotal =669.762 grad(E)=70.450 E(BOND)=162.040 E(ANGL)=294.138 | | E(IMPR)=78.699 E(VDW )=25.874 E(CDIH)=31.866 E(NOE )=77.146 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04922 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1308.804 E(kin)=630.975 temperature=786.917 | | Etotal =677.829 grad(E)=70.457 E(BOND)=162.040 E(ANGL)=294.138 | | E(IMPR)=78.699 E(VDW )=33.941 E(CDIH)=31.866 E(NOE )=77.146 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1210.878 E(kin)=568.169 temperature=708.590 | | Etotal =642.709 grad(E)=69.951 E(BOND)=166.506 E(ANGL)=263.883 | | E(IMPR)=76.449 E(VDW )=37.980 E(CDIH)=32.638 E(NOE )=65.252 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01227 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1223.379 E(kin)=568.169 temperature=708.590 | | Etotal =655.209 grad(E)=69.945 E(BOND)=166.506 E(ANGL)=263.883 | | E(IMPR)=76.449 E(VDW )=50.480 E(CDIH)=32.638 E(NOE )=65.252 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1143.898 E(kin)=510.437 temperature=636.588 | | Etotal =633.461 grad(E)=71.616 E(BOND)=172.887 E(ANGL)=246.762 | | E(IMPR)=73.394 E(VDW )=39.947 E(CDIH)=45.904 E(NOE )=54.566 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979367 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1156.245 E(kin)=510.437 temperature=636.588 | | Etotal =645.809 grad(E)=71.637 E(BOND)=172.887 E(ANGL)=246.762 | | E(IMPR)=73.394 E(VDW )=52.295 E(CDIH)=45.904 E(NOE )=54.566 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1036.477 E(kin)=480.912 temperature=599.767 | | Etotal =555.565 grad(E)=65.590 E(BOND)=141.466 E(ANGL)=244.064 | | E(IMPR)=57.222 E(VDW )=25.640 E(CDIH)=41.150 E(NOE )=46.023 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999612 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1043.308 E(kin)=480.912 temperature=599.767 | | Etotal =562.395 grad(E)=65.599 E(BOND)=141.466 E(ANGL)=244.064 | | E(IMPR)=57.222 E(VDW )=32.471 E(CDIH)=41.150 E(NOE )=46.023 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=989.387 E(kin)=466.749 temperature=582.104 | | Etotal =522.638 grad(E)=63.624 E(BOND)=135.073 E(ANGL)=224.321 | | E(IMPR)=46.280 E(VDW )=29.759 E(CDIH)=58.028 E(NOE )=29.176 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05837 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=997.110 E(kin)=466.749 temperature=582.104 | | Etotal =530.361 grad(E)=63.635 E(BOND)=135.073 E(ANGL)=224.321 | | E(IMPR)=46.280 E(VDW )=37.482 E(CDIH)=58.028 E(NOE )=29.176 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=891.354 E(kin)=391.262 temperature=487.960 | | Etotal =500.092 grad(E)=60.139 E(BOND)=143.100 E(ANGL)=195.402 | | E(IMPR)=58.498 E(VDW )=34.906 E(CDIH)=16.027 E(NOE )=52.158 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975920 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=900.473 E(kin)=391.262 temperature=487.960 | | Etotal =509.211 grad(E)=60.148 E(BOND)=143.100 E(ANGL)=195.402 | | E(IMPR)=58.498 E(VDW )=44.026 E(CDIH)=16.027 E(NOE )=52.158 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=818.285 E(kin)=364.965 temperature=455.164 | | Etotal =453.320 grad(E)=58.988 E(BOND)=134.711 E(ANGL)=166.517 | | E(IMPR)=42.664 E(VDW )=30.696 E(CDIH)=8.585 E(NOE )=70.147 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01148 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=825.308 E(kin)=364.965 temperature=455.164 | | Etotal =460.343 grad(E)=59.006 E(BOND)=134.711 E(ANGL)=166.517 | | E(IMPR)=42.664 E(VDW )=37.720 E(CDIH)=8.585 E(NOE )=70.147 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=741.994 E(kin)=310.845 temperature=387.669 | | Etotal =431.149 grad(E)=55.960 E(BOND)=111.435 E(ANGL)=168.830 | | E(IMPR)=39.969 E(VDW )=32.177 E(CDIH)=20.295 E(NOE )=58.443 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969172 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=747.996 E(kin)=310.845 temperature=387.669 | | Etotal =437.151 grad(E)=55.980 E(BOND)=111.435 E(ANGL)=168.830 | | E(IMPR)=39.969 E(VDW )=38.179 E(CDIH)=20.295 E(NOE )=58.443 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=674.253 E(kin)=279.814 temperature=348.968 | | Etotal =394.439 grad(E)=53.261 E(BOND)=102.364 E(ANGL)=150.342 | | E(IMPR)=34.646 E(VDW )=22.074 E(CDIH)=20.495 E(NOE )=64.518 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997052 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=677.115 E(kin)=279.814 temperature=348.968 | | Etotal =397.302 grad(E)=53.275 E(BOND)=102.364 E(ANGL)=150.342 | | E(IMPR)=34.646 E(VDW )=24.937 E(CDIH)=20.495 E(NOE )=64.518 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=590.767 E(kin)=223.702 temperature=278.989 | | Etotal =367.065 grad(E)=50.735 E(BOND)=83.222 E(ANGL)=153.986 | | E(IMPR)=38.486 E(VDW )=12.454 E(CDIH)=13.671 E(NOE )=65.244 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.929965 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=591.361 E(kin)=223.702 temperature=278.989 | | Etotal =367.659 grad(E)=50.732 E(BOND)=83.222 E(ANGL)=153.986 | | E(IMPR)=38.486 E(VDW )=13.048 E(CDIH)=13.671 E(NOE )=65.244 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=503.105 E(kin)=192.356 temperature=239.895 | | Etotal =310.749 grad(E)=45.265 E(BOND)=83.501 E(ANGL)=108.802 | | E(IMPR)=26.627 E(VDW )=21.778 E(CDIH)=17.830 E(NOE )=52.211 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959581 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=505.571 E(kin)=192.356 temperature=239.895 | | Etotal =313.216 grad(E)=45.243 E(BOND)=83.501 E(ANGL)=108.802 | | E(IMPR)=26.627 E(VDW )=24.244 E(CDIH)=17.830 E(NOE )=52.211 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=432.849 E(kin)=158.177 temperature=197.269 | | Etotal =274.673 grad(E)=43.309 E(BOND)=63.986 E(ANGL)=95.315 | | E(IMPR)=24.935 E(VDW )=11.318 E(CDIH)=13.229 E(NOE )=65.890 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986346 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=431.486 E(kin)=158.177 temperature=197.269 | | Etotal =273.310 grad(E)=43.327 E(BOND)=63.986 E(ANGL)=95.315 | | E(IMPR)=24.935 E(VDW )=9.954 E(CDIH)=13.229 E(NOE )=65.890 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.921 E(kin)=117.588 temperature=146.649 | | Etotal =226.334 grad(E)=38.556 E(BOND)=41.676 E(ANGL)=78.457 | | E(IMPR)=19.004 E(VDW )=8.650 E(CDIH)=12.120 E(NOE )=66.426 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977658 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.926 E(kin)=117.588 temperature=146.649 | | Etotal =225.339 grad(E)=38.544 E(BOND)=41.676 E(ANGL)=78.457 | | E(IMPR)=19.004 E(VDW )=7.655 E(CDIH)=12.120 E(NOE )=66.426 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=258.850 E(kin)=81.026 temperature=101.051 | | Etotal =177.824 grad(E)=30.056 E(BOND)=31.847 E(ANGL)=54.647 | | E(IMPR)=13.282 E(VDW )=3.798 E(CDIH)=8.215 E(NOE )=66.035 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01051 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =130.977 grad(E)=3.243 E(BOND)=5.027 E(ANGL)=22.519 | | E(IMPR)=4.040 E(VDW )=26.109 E(CDIH)=8.774 E(NOE )=64.509 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =125.186 grad(E)=2.069 E(BOND)=4.422 E(ANGL)=21.610 | | E(IMPR)=3.332 E(VDW )=22.985 E(CDIH)=8.708 E(NOE )=64.128 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =122.403 grad(E)=1.554 E(BOND)=4.064 E(ANGL)=21.151 | | E(IMPR)=3.120 E(VDW )=20.923 E(CDIH)=8.390 E(NOE )=64.754 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =120.302 grad(E)=1.345 E(BOND)=4.533 E(ANGL)=21.285 | | E(IMPR)=3.060 E(VDW )=19.101 E(CDIH)=8.927 E(NOE )=63.396 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.840 grad(E)=1.306 E(BOND)=4.555 E(ANGL)=20.677 | | E(IMPR)=3.290 E(VDW )=18.898 E(CDIH)=9.734 E(NOE )=61.686 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =117.488 grad(E)=1.460 E(BOND)=4.205 E(ANGL)=20.000 | | E(IMPR)=3.350 E(VDW )=18.107 E(CDIH)=10.025 E(NOE )=61.800 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =116.601 grad(E)=0.997 E(BOND)=3.829 E(ANGL)=19.690 | | E(IMPR)=3.145 E(VDW )=17.458 E(CDIH)=9.721 E(NOE )=62.758 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.941 grad(E)=1.011 E(BOND)=3.749 E(ANGL)=19.132 | | E(IMPR)=3.087 E(VDW )=17.453 E(CDIH)=9.950 E(NOE )=62.571 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =115.403 grad(E)=0.692 E(BOND)=3.817 E(ANGL)=18.755 | | E(IMPR)=3.009 E(VDW )=17.470 E(CDIH)=10.214 E(NOE )=62.137 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =114.906 grad(E)=0.667 E(BOND)=4.021 E(ANGL)=18.658 | | E(IMPR)=3.076 E(VDW )=17.356 E(CDIH)=10.272 E(NOE )=61.521 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =114.496 grad(E)=0.632 E(BOND)=4.014 E(ANGL)=18.544 | | E(IMPR)=3.081 E(VDW )=16.932 E(CDIH)=10.523 E(NOE )=61.402 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.062 grad(E)=0.899 E(BOND)=3.991 E(ANGL)=18.514 | | E(IMPR)=3.200 E(VDW )=16.677 E(CDIH)=10.780 E(NOE )=60.900 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =113.439 grad(E)=0.778 E(BOND)=3.815 E(ANGL)=18.273 | | E(IMPR)=3.021 E(VDW )=16.474 E(CDIH)=10.948 E(NOE )=60.907 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =113.129 grad(E)=0.463 E(BOND)=3.840 E(ANGL)=18.328 | | E(IMPR)=3.110 E(VDW )=16.543 E(CDIH)=10.899 E(NOE )=60.409 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =112.870 grad(E)=0.542 E(BOND)=3.949 E(ANGL)=18.299 | | E(IMPR)=3.153 E(VDW )=16.461 E(CDIH)=10.759 E(NOE )=60.248 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =112.606 grad(E)=0.480 E(BOND)=4.072 E(ANGL)=18.325 | | E(IMPR)=3.205 E(VDW )=16.197 E(CDIH)=10.900 E(NOE )=59.906 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =112.392 grad(E)=0.503 E(BOND)=4.071 E(ANGL)=18.243 | | E(IMPR)=3.150 E(VDW )=16.110 E(CDIH)=11.030 E(NOE )=59.788 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.214 grad(E)=0.385 E(BOND)=3.953 E(ANGL)=18.106 | | E(IMPR)=3.112 E(VDW )=16.099 E(CDIH)=10.944 E(NOE )=59.999 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.087 grad(E)=0.415 E(BOND)=3.774 E(ANGL)=18.078 | | E(IMPR)=3.085 E(VDW )=16.077 E(CDIH)=10.761 E(NOE )=60.312 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.937 grad(E)=0.335 E(BOND)=3.739 E(ANGL)=18.068 | | E(IMPR)=3.038 E(VDW )=16.125 E(CDIH)=10.634 E(NOE )=60.333 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =111.810 grad(E)=0.374 E(BOND)=3.815 E(ANGL)=18.079 | | E(IMPR)=3.060 E(VDW )=16.217 E(CDIH)=10.691 E(NOE )=59.948 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.692 grad(E)=0.477 E(BOND)=3.831 E(ANGL)=18.130 | | E(IMPR)=3.066 E(VDW )=16.265 E(CDIH)=10.782 E(NOE )=59.618 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.592 grad(E)=0.326 E(BOND)=3.825 E(ANGL)=18.120 | | E(IMPR)=3.067 E(VDW )=16.525 E(CDIH)=10.862 E(NOE )=59.193 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =111.514 grad(E)=0.280 E(BOND)=3.803 E(ANGL)=18.197 | | E(IMPR)=3.053 E(VDW )=16.521 E(CDIH)=10.924 E(NOE )=59.016 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =111.446 grad(E)=0.313 E(BOND)=3.767 E(ANGL)=18.235 | | E(IMPR)=3.076 E(VDW )=16.488 E(CDIH)=11.052 E(NOE )=58.828 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =111.365 grad(E)=0.284 E(BOND)=3.729 E(ANGL)=18.112 | | E(IMPR)=3.070 E(VDW )=16.696 E(CDIH)=11.137 E(NOE )=58.621 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =111.285 grad(E)=0.322 E(BOND)=3.704 E(ANGL)=18.001 | | E(IMPR)=3.112 E(VDW )=16.858 E(CDIH)=11.234 E(NOE )=58.376 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =111.221 grad(E)=0.213 E(BOND)=3.662 E(ANGL)=17.982 | | E(IMPR)=3.094 E(VDW )=17.025 E(CDIH)=11.276 E(NOE )=58.182 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =111.149 grad(E)=0.257 E(BOND)=3.732 E(ANGL)=17.964 | | E(IMPR)=3.097 E(VDW )=17.047 E(CDIH)=11.343 E(NOE )=57.967 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =111.081 grad(E)=0.305 E(BOND)=3.704 E(ANGL)=18.065 | | E(IMPR)=3.105 E(VDW )=17.058 E(CDIH)=11.388 E(NOE )=57.761 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =111.031 grad(E)=0.237 E(BOND)=3.753 E(ANGL)=18.181 | | E(IMPR)=3.125 E(VDW )=16.964 E(CDIH)=11.427 E(NOE )=57.581 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =110.953 grad(E)=0.183 E(BOND)=3.755 E(ANGL)=18.083 | | E(IMPR)=3.155 E(VDW )=16.947 E(CDIH)=11.543 E(NOE )=57.468 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =110.887 grad(E)=0.223 E(BOND)=3.722 E(ANGL)=18.041 | | E(IMPR)=3.196 E(VDW )=16.827 E(CDIH)=11.508 E(NOE )=57.592 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.847 grad(E)=0.223 E(BOND)=3.692 E(ANGL)=17.971 | | E(IMPR)=3.134 E(VDW )=16.810 E(CDIH)=11.370 E(NOE )=57.868 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.816 grad(E)=0.221 E(BOND)=3.685 E(ANGL)=18.031 | | E(IMPR)=3.135 E(VDW )=16.796 E(CDIH)=11.271 E(NOE )=57.898 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.785 grad(E)=0.151 E(BOND)=3.698 E(ANGL)=17.971 | | E(IMPR)=3.133 E(VDW )=16.874 E(CDIH)=11.215 E(NOE )=57.893 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =110.756 grad(E)=0.187 E(BOND)=3.685 E(ANGL)=17.970 | | E(IMPR)=3.147 E(VDW )=16.867 E(CDIH)=11.175 E(NOE )=57.912 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =110.727 grad(E)=0.159 E(BOND)=3.693 E(ANGL)=17.941 | | E(IMPR)=3.144 E(VDW )=16.806 E(CDIH)=11.195 E(NOE )=57.947 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =110.692 grad(E)=0.215 E(BOND)=3.694 E(ANGL)=17.897 | | E(IMPR)=3.147 E(VDW )=16.795 E(CDIH)=11.251 E(NOE )=57.909 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =110.653 grad(E)=0.233 E(BOND)=3.669 E(ANGL)=17.867 | | E(IMPR)=3.152 E(VDW )=16.835 E(CDIH)=11.272 E(NOE )=57.857 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.091 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.091 E(NOE)= 42.064 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.843046E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.155 Energy= 0.011 C= 1.000 Equil= -70.065 Delta= -5.910 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.046 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.716 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.777 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.77654 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.367294E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.486 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.486326 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.380 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.380431 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_12.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_12.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 13.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.142812919E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.09011 -0.08047 -0.13313 ang. mom. [amu A/ps] : -13547.62388 -58740.02167 -40498.92939 kin. ener. [Kcal/mol] : 1.03891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1606.050 E(kin)=826.522 temperature=1030.792 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2011.841 E(kin)=836.556 temperature=1043.307 | | Etotal =1175.285 grad(E)=62.654 E(BOND)=245.309 E(ANGL)=398.380 | | E(IMPR)=80.647 E(VDW )=10.970 E(CDIH)=148.107 E(NOE )=291.873 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1873.636 E(kin)=855.629 temperature=1067.093 | | Etotal =1018.007 grad(E)=60.092 E(BOND)=220.302 E(ANGL)=342.040 | | E(IMPR)=77.906 E(VDW )=12.273 E(CDIH)=109.309 E(NOE )=256.176 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1804.164 E(kin)=790.830 temperature=986.280 | | Etotal =1013.334 grad(E)=59.888 E(BOND)=235.778 E(ANGL)=353.454 | | E(IMPR)=84.076 E(VDW )=14.308 E(CDIH)=96.211 E(NOE )=229.506 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1805.472 E(kin)=802.648 temperature=1001.019 | | Etotal =1002.823 grad(E)=59.245 E(BOND)=222.355 E(ANGL)=376.822 | | E(IMPR)=85.481 E(VDW )=17.947 E(CDIH)=86.196 E(NOE )=214.023 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1818.003 E(kin)=807.034 temperature=1006.488 | | Etotal =1010.969 grad(E)=60.444 E(BOND)=232.615 E(ANGL)=382.938 | | E(IMPR)=91.371 E(VDW )=17.161 E(CDIH)=96.528 E(NOE )=190.356 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1719.072 E(kin)=822.447 temperature=1025.710 | | Etotal =896.625 grad(E)=55.597 E(BOND)=186.451 E(ANGL)=362.036 | | E(IMPR)=61.885 E(VDW )=20.561 E(CDIH)=121.645 E(NOE )=144.047 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1728.577 E(kin)=855.067 temperature=1066.392 | | Etotal =873.510 grad(E)=53.588 E(BOND)=180.179 E(ANGL)=340.882 | | E(IMPR)=72.024 E(VDW )=16.006 E(CDIH)=120.554 E(NOE )=143.866 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1688.425 E(kin)=804.425 temperature=1003.235 | | Etotal =883.999 grad(E)=56.657 E(BOND)=205.616 E(ANGL)=340.471 | | E(IMPR)=67.399 E(VDW )=16.261 E(CDIH)=96.270 E(NOE )=157.983 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1718.643 E(kin)=840.918 temperature=1048.746 | | Etotal =877.726 grad(E)=54.791 E(BOND)=192.890 E(ANGL)=373.446 | | E(IMPR)=81.745 E(VDW )=18.823 E(CDIH)=90.364 E(NOE )=120.457 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1711.496 E(kin)=815.518 temperature=1017.069 | | Etotal =895.979 grad(E)=57.736 E(BOND)=196.640 E(ANGL)=359.479 | | E(IMPR)=77.370 E(VDW )=18.354 E(CDIH)=90.763 E(NOE )=153.372 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1754.697 E(kin)=830.488 temperature=1035.739 | | Etotal =924.209 grad(E)=58.821 E(BOND)=216.391 E(ANGL)=340.960 | | E(IMPR)=91.531 E(VDW )=16.857 E(CDIH)=106.633 E(NOE )=151.838 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1716.768 E(kin)=785.278 temperature=979.356 | | Etotal =931.489 grad(E)=57.957 E(BOND)=196.225 E(ANGL)=375.766 | | E(IMPR)=79.025 E(VDW )=16.111 E(CDIH)=104.491 E(NOE )=159.870 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1738.605 E(kin)=767.507 temperature=957.192 | | Etotal =971.098 grad(E)=59.201 E(BOND)=223.746 E(ANGL)=429.086 | | E(IMPR)=88.004 E(VDW )=15.835 E(CDIH)=87.176 E(NOE )=127.251 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1743.045 E(kin)=804.276 temperature=1003.049 | | Etotal =938.769 grad(E)=60.246 E(BOND)=224.683 E(ANGL)=387.187 | | E(IMPR)=83.366 E(VDW )=14.574 E(CDIH)=93.175 E(NOE )=135.784 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1704.027 E(kin)=791.083 temperature=986.595 | | Etotal =912.944 grad(E)=59.071 E(BOND)=217.922 E(ANGL)=358.763 | | E(IMPR)=65.728 E(VDW )=14.513 E(CDIH)=112.427 E(NOE )=143.591 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1692.897 E(kin)=810.592 temperature=1010.925 | | Etotal =882.306 grad(E)=56.673 E(BOND)=204.280 E(ANGL)=339.429 | | E(IMPR)=77.806 E(VDW )=17.406 E(CDIH)=115.015 E(NOE )=128.369 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1721.483 E(kin)=822.137 temperature=1025.324 | | Etotal =899.346 grad(E)=58.475 E(BOND)=231.132 E(ANGL)=358.830 | | E(IMPR)=61.131 E(VDW )=18.454 E(CDIH)=97.824 E(NOE )=131.975 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1655.931 E(kin)=834.263 temperature=1040.447 | | Etotal =821.668 grad(E)=55.835 E(BOND)=219.594 E(ANGL)=316.296 | | E(IMPR)=85.242 E(VDW )=18.112 E(CDIH)=72.678 E(NOE )=109.746 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1616.608 E(kin)=790.973 temperature=986.457 | | Etotal =825.635 grad(E)=55.825 E(BOND)=197.805 E(ANGL)=357.118 | | E(IMPR)=97.159 E(VDW )=16.158 E(CDIH)=83.067 E(NOE )=74.328 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1595.598 E(kin)=807.189 temperature=1006.682 | | Etotal =788.409 grad(E)=55.616 E(BOND)=214.384 E(ANGL)=346.884 | | E(IMPR)=72.174 E(VDW )=17.108 E(CDIH)=82.775 E(NOE )=55.083 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1609.262 E(kin)=810.245 temperature=1010.493 | | Etotal =799.017 grad(E)=57.150 E(BOND)=216.209 E(ANGL)=362.326 | | E(IMPR)=69.994 E(VDW )=20.987 E(CDIH)=83.031 E(NOE )=46.470 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1596.266 E(kin)=799.459 temperature=997.041 | | Etotal =796.806 grad(E)=57.335 E(BOND)=219.226 E(ANGL)=344.821 | | E(IMPR)=79.347 E(VDW )=24.903 E(CDIH)=85.027 E(NOE )=43.481 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1595.895 E(kin)=839.609 temperature=1047.114 | | Etotal =756.286 grad(E)=55.539 E(BOND)=201.846 E(ANGL)=322.292 | | E(IMPR)=66.459 E(VDW )=24.083 E(CDIH)=95.873 E(NOE )=45.733 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1571.653 E(kin)=804.802 temperature=1003.704 | | Etotal =766.851 grad(E)=56.034 E(BOND)=201.370 E(ANGL)=327.763 | | E(IMPR)=74.568 E(VDW )=24.281 E(CDIH)=87.853 E(NOE )=51.017 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1623.784 E(kin)=789.242 temperature=984.300 | | Etotal =834.542 grad(E)=59.099 E(BOND)=221.516 E(ANGL)=357.501 | | E(IMPR)=98.530 E(VDW )=24.067 E(CDIH)=75.046 E(NOE )=57.882 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1631.834 E(kin)=779.975 temperature=972.742 | | Etotal =851.859 grad(E)=58.933 E(BOND)=247.786 E(ANGL)=364.717 | | E(IMPR)=103.059 E(VDW )=24.590 E(CDIH)=66.117 E(NOE )=45.590 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1592.014 E(kin)=799.742 temperature=997.394 | | Etotal =792.272 grad(E)=59.269 E(BOND)=199.361 E(ANGL)=357.656 | | E(IMPR)=75.351 E(VDW )=22.874 E(CDIH)=69.252 E(NOE )=67.778 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1609.205 E(kin)=813.202 temperature=1014.180 | | Etotal =796.004 grad(E)=56.986 E(BOND)=225.480 E(ANGL)=312.899 | | E(IMPR)=77.168 E(VDW )=23.697 E(CDIH)=72.352 E(NOE )=84.407 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1600.042 E(kin)=799.028 temperature=996.503 | | Etotal =801.014 grad(E)=57.623 E(BOND)=175.302 E(ANGL)=374.471 | | E(IMPR)=79.432 E(VDW )=23.137 E(CDIH)=68.009 E(NOE )=80.664 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1592.725 E(kin)=785.894 temperature=980.123 | | Etotal =806.831 grad(E)=57.938 E(BOND)=208.508 E(ANGL)=338.917 | | E(IMPR)=76.263 E(VDW )=23.559 E(CDIH)=78.431 E(NOE )=81.153 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1586.156 E(kin)=841.684 temperature=1049.702 | | Etotal =744.472 grad(E)=55.096 E(BOND)=208.921 E(ANGL)=296.700 | | E(IMPR)=60.755 E(VDW )=20.537 E(CDIH)=93.335 E(NOE )=64.225 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1576.559 E(kin)=795.664 temperature=992.308 | | Etotal =780.895 grad(E)=57.507 E(BOND)=221.740 E(ANGL)=323.805 | | E(IMPR)=62.290 E(VDW )=18.530 E(CDIH)=108.198 E(NOE )=46.333 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1607.897 E(kin)=798.748 temperature=996.155 | | Etotal =809.149 grad(E)=55.493 E(BOND)=180.674 E(ANGL)=381.797 | | E(IMPR)=89.111 E(VDW )=18.447 E(CDIH)=100.842 E(NOE )=38.278 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1598.684 E(kin)=802.407 temperature=1000.718 | | Etotal =796.277 grad(E)=56.759 E(BOND)=176.499 E(ANGL)=379.815 | | E(IMPR)=91.809 E(VDW )=18.333 E(CDIH)=95.428 E(NOE )=34.393 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1554.418 E(kin)=804.476 temperature=1003.298 | | Etotal =749.942 grad(E)=55.790 E(BOND)=209.704 E(ANGL)=318.172 | | E(IMPR)=74.256 E(VDW )=17.682 E(CDIH)=74.714 E(NOE )=55.413 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1565.941 E(kin)=766.985 temperature=956.542 | | Etotal =798.956 grad(E)=55.561 E(BOND)=218.821 E(ANGL)=364.679 | | E(IMPR)=102.699 E(VDW )=18.617 E(CDIH)=62.129 E(NOE )=32.011 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1574.530 E(kin)=813.023 temperature=1013.958 | | Etotal =761.507 grad(E)=53.485 E(BOND)=196.142 E(ANGL)=366.034 | | E(IMPR)=73.970 E(VDW )=21.254 E(CDIH)=73.471 E(NOE )=30.636 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1549.587 E(kin)=846.067 temperature=1055.168 | | Etotal =703.520 grad(E)=53.049 E(BOND)=169.541 E(ANGL)=334.290 | | E(IMPR)=74.773 E(VDW )=23.807 E(CDIH)=82.117 E(NOE )=18.993 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1565.910 E(kin)=794.978 temperature=991.452 | | Etotal =770.933 grad(E)=57.136 E(BOND)=209.675 E(ANGL)=360.796 | | E(IMPR)=72.889 E(VDW )=27.848 E(CDIH)=73.654 E(NOE )=26.070 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1601.047 E(kin)=798.632 temperature=996.010 | | Etotal =802.415 grad(E)=58.408 E(BOND)=241.671 E(ANGL)=357.029 | | E(IMPR)=72.208 E(VDW )=29.910 E(CDIH)=76.830 E(NOE )=24.767 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1631.504 E(kin)=775.397 temperature=967.032 | | Etotal =856.107 grad(E)=60.130 E(BOND)=206.848 E(ANGL)=401.309 | | E(IMPR)=99.652 E(VDW )=31.857 E(CDIH)=69.519 E(NOE )=46.921 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1610.381 E(kin)=784.113 temperature=977.902 | | Etotal =826.268 grad(E)=58.995 E(BOND)=225.342 E(ANGL)=352.279 | | E(IMPR)=91.367 E(VDW )=36.423 E(CDIH)=89.354 E(NOE )=31.503 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1642.278 E(kin)=855.978 temperature=1067.529 | | Etotal =786.300 grad(E)=57.519 E(BOND)=208.480 E(ANGL)=355.199 | | E(IMPR)=72.564 E(VDW )=37.743 E(CDIH)=97.528 E(NOE )=14.787 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1605.215 E(kin)=830.261 temperature=1035.455 | | Etotal =774.955 grad(E)=56.747 E(BOND)=241.734 E(ANGL)=312.881 | | E(IMPR)=83.774 E(VDW )=37.860 E(CDIH)=83.227 E(NOE )=15.478 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1595.810 E(kin)=831.859 temperature=1037.448 | | Etotal =763.951 grad(E)=57.524 E(BOND)=233.296 E(ANGL)=331.988 | | E(IMPR)=81.940 E(VDW )=37.551 E(CDIH)=61.583 E(NOE )=17.593 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1579.603 E(kin)=819.078 temperature=1021.508 | | Etotal =760.526 grad(E)=58.910 E(BOND)=207.083 E(ANGL)=364.006 | | E(IMPR)=63.059 E(VDW )=36.657 E(CDIH)=65.396 E(NOE )=24.325 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1564.411 E(kin)=800.812 temperature=998.728 | | Etotal =763.599 grad(E)=56.834 E(BOND)=222.777 E(ANGL)=330.820 | | E(IMPR)=86.199 E(VDW )=35.041 E(CDIH)=67.752 E(NOE )=21.009 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1580.115 E(kin)=778.236 temperature=970.573 | | Etotal =801.879 grad(E)=60.471 E(BOND)=245.106 E(ANGL)=350.037 | | E(IMPR)=72.061 E(VDW )=38.969 E(CDIH)=81.915 E(NOE )=13.790 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1594.994 E(kin)=828.735 temperature=1033.553 | | Etotal =766.259 grad(E)=58.012 E(BOND)=210.691 E(ANGL)=342.530 | | E(IMPR)=90.048 E(VDW )=39.710 E(CDIH)=62.005 E(NOE )=21.275 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1590.364 E(kin)=754.606 temperature=941.103 | | Etotal =835.759 grad(E)=59.534 E(BOND)=222.947 E(ANGL)=408.578 | | E(IMPR)=81.395 E(VDW )=37.002 E(CDIH)=63.363 E(NOE )=22.473 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1602.944 E(kin)=828.754 temperature=1033.576 | | Etotal =774.191 grad(E)=58.937 E(BOND)=230.015 E(ANGL)=333.230 | | E(IMPR)=106.265 E(VDW )=38.745 E(CDIH)=51.965 E(NOE )=13.971 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1592.759 E(kin)=792.636 temperature=988.532 | | Etotal =800.122 grad(E)=59.281 E(BOND)=189.212 E(ANGL)=391.969 | | E(IMPR)=76.304 E(VDW )=40.052 E(CDIH)=66.610 E(NOE )=35.975 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1599.893 E(kin)=779.627 temperature=972.308 | | Etotal =820.266 grad(E)=58.768 E(BOND)=242.246 E(ANGL)=363.659 | | E(IMPR)=88.525 E(VDW )=40.436 E(CDIH)=67.176 E(NOE )=18.223 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1603.055 E(kin)=781.027 temperature=974.054 | | Etotal =822.027 grad(E)=59.976 E(BOND)=212.133 E(ANGL)=402.056 | | E(IMPR)=74.650 E(VDW )=44.458 E(CDIH)=58.502 E(NOE )=30.229 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1568.228 E(kin)=803.205 temperature=1001.713 | | Etotal =765.023 grad(E)=57.827 E(BOND)=224.655 E(ANGL)=330.743 | | E(IMPR)=85.678 E(VDW )=46.199 E(CDIH)=48.100 E(NOE )=29.648 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1554.755 E(kin)=796.763 temperature=993.678 | | Etotal =757.992 grad(E)=59.703 E(BOND)=205.323 E(ANGL)=353.013 | | E(IMPR)=83.058 E(VDW )=45.188 E(CDIH)=48.136 E(NOE )=23.274 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1573.820 E(kin)=794.594 temperature=990.973 | | Etotal =779.226 grad(E)=60.798 E(BOND)=245.527 E(ANGL)=363.951 | | E(IMPR)=65.724 E(VDW )=37.675 E(CDIH)=48.244 E(NOE )=18.105 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1554.995 E(kin)=767.286 temperature=956.916 | | Etotal =787.710 grad(E)=59.329 E(BOND)=215.951 E(ANGL)=380.632 | | E(IMPR)=79.709 E(VDW )=30.862 E(CDIH)=70.315 E(NOE )=10.241 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1559.417 E(kin)=820.121 temperature=1022.810 | | Etotal =739.296 grad(E)=58.425 E(BOND)=207.306 E(ANGL)=331.404 | | E(IMPR)=84.552 E(VDW )=24.082 E(CDIH)=70.498 E(NOE )=21.454 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1516.352 E(kin)=842.449 temperature=1050.655 | | Etotal =673.903 grad(E)=56.979 E(BOND)=190.070 E(ANGL)=323.782 | | E(IMPR)=67.394 E(VDW )=21.334 E(CDIH)=50.135 E(NOE )=21.188 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1494.950 E(kin)=795.547 temperature=992.162 | | Etotal =699.403 grad(E)=59.939 E(BOND)=208.023 E(ANGL)=329.012 | | E(IMPR)=70.886 E(VDW )=24.867 E(CDIH)=43.576 E(NOE )=23.038 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1529.956 E(kin)=799.134 temperature=996.636 | | Etotal =730.822 grad(E)=58.232 E(BOND)=218.028 E(ANGL)=354.422 | | E(IMPR)=65.764 E(VDW )=27.119 E(CDIH)=44.858 E(NOE )=20.631 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1535.993 E(kin)=774.527 temperature=965.947 | | Etotal =761.466 grad(E)=60.977 E(BOND)=228.609 E(ANGL)=348.585 | | E(IMPR)=86.798 E(VDW )=30.138 E(CDIH)=45.754 E(NOE )=21.582 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1539.428 E(kin)=777.915 temperature=970.173 | | Etotal =761.513 grad(E)=59.377 E(BOND)=235.838 E(ANGL)=350.928 | | E(IMPR)=76.081 E(VDW )=31.293 E(CDIH)=46.712 E(NOE )=20.662 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1568.568 E(kin)=827.021 temperature=1031.414 | | Etotal =741.547 grad(E)=59.548 E(BOND)=213.725 E(ANGL)=340.324 | | E(IMPR)=78.849 E(VDW )=29.469 E(CDIH)=52.183 E(NOE )=26.997 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1528.540 E(kin)=802.513 temperature=1000.850 | | Etotal =726.027 grad(E)=60.289 E(BOND)=239.863 E(ANGL)=330.726 | | E(IMPR)=59.330 E(VDW )=27.194 E(CDIH)=53.453 E(NOE )=15.460 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1520.607 E(kin)=804.932 temperature=1003.866 | | Etotal =715.675 grad(E)=60.190 E(BOND)=213.142 E(ANGL)=332.603 | | E(IMPR)=80.988 E(VDW )=26.519 E(CDIH)=49.563 E(NOE )=12.860 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1540.279 E(kin)=803.225 temperature=1001.738 | | Etotal =737.054 grad(E)=58.676 E(BOND)=210.575 E(ANGL)=322.655 | | E(IMPR)=94.651 E(VDW )=26.605 E(CDIH)=64.066 E(NOE )=18.502 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1558.299 E(kin)=808.246 temperature=1008.000 | | Etotal =750.053 grad(E)=58.627 E(BOND)=196.521 E(ANGL)=355.455 | | E(IMPR)=90.572 E(VDW )=27.876 E(CDIH)=56.585 E(NOE )=23.044 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1534.980 E(kin)=824.110 temperature=1027.784 | | Etotal =710.871 grad(E)=59.285 E(BOND)=226.955 E(ANGL)=316.757 | | E(IMPR)=74.436 E(VDW )=30.520 E(CDIH)=38.081 E(NOE )=24.122 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1526.007 E(kin)=777.580 temperature=969.755 | | Etotal =748.427 grad(E)=61.448 E(BOND)=230.164 E(ANGL)=337.599 | | E(IMPR)=78.050 E(VDW )=31.882 E(CDIH)=38.209 E(NOE )=32.523 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1531.988 E(kin)=785.583 temperature=979.736 | | Etotal =746.405 grad(E)=61.724 E(BOND)=206.397 E(ANGL)=357.775 | | E(IMPR)=86.847 E(VDW )=34.980 E(CDIH)=30.815 E(NOE )=29.590 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1515.858 E(kin)=816.986 temperature=1018.900 | | Etotal =698.872 grad(E)=58.976 E(BOND)=210.483 E(ANGL)=323.136 | | E(IMPR)=59.250 E(VDW )=37.163 E(CDIH)=30.245 E(NOE )=38.595 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1521.304 E(kin)=772.131 temperature=962.959 | | Etotal =749.173 grad(E)=58.970 E(BOND)=225.883 E(ANGL)=347.910 | | E(IMPR)=84.295 E(VDW )=36.835 E(CDIH)=25.566 E(NOE )=28.685 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1596.405 E(kin)=809.096 temperature=1009.060 | | Etotal =787.308 grad(E)=62.203 E(BOND)=212.771 E(ANGL)=395.627 | | E(IMPR)=83.303 E(VDW )=38.033 E(CDIH)=34.360 E(NOE )=23.214 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1648.982 E(kin)=833.352 temperature=1039.311 | | Etotal =815.630 grad(E)=59.281 E(BOND)=200.018 E(ANGL)=400.768 | | E(IMPR)=107.354 E(VDW )=38.334 E(CDIH)=38.577 E(NOE )=30.579 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1624.168 E(kin)=781.210 temperature=974.281 | | Etotal =842.959 grad(E)=64.403 E(BOND)=232.018 E(ANGL)=385.721 | | E(IMPR)=108.411 E(VDW )=35.752 E(CDIH)=44.194 E(NOE )=36.863 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1603.451 E(kin)=816.987 temperature=1018.902 | | Etotal =786.463 grad(E)=61.570 E(BOND)=229.063 E(ANGL)=370.062 | | E(IMPR)=78.025 E(VDW )=31.762 E(CDIH)=41.638 E(NOE )=35.913 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1577.008 E(kin)=789.421 temperature=984.522 | | Etotal =787.587 grad(E)=61.510 E(BOND)=243.683 E(ANGL)=361.095 | | E(IMPR)=79.871 E(VDW )=29.583 E(CDIH)=47.356 E(NOE )=26.000 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1590.810 E(kin)=871.229 temperature=1086.548 | | Etotal =719.581 grad(E)=60.271 E(BOND)=218.231 E(ANGL)=298.457 | | E(IMPR)=83.353 E(VDW )=26.974 E(CDIH)=65.564 E(NOE )=27.003 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1620.007 E(kin)=782.256 temperature=975.587 | | Etotal =837.751 grad(E)=66.924 E(BOND)=262.970 E(ANGL)=389.136 | | E(IMPR)=77.240 E(VDW )=25.995 E(CDIH)=64.230 E(NOE )=18.180 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1591.366 E(kin)=816.066 temperature=1017.753 | | Etotal =775.300 grad(E)=62.876 E(BOND)=225.529 E(ANGL)=366.334 | | E(IMPR)=87.912 E(VDW )=25.762 E(CDIH)=43.663 E(NOE )=26.101 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1591.416 E(kin)=787.787 temperature=982.484 | | Etotal =803.629 grad(E)=66.615 E(BOND)=274.435 E(ANGL)=356.826 | | E(IMPR)=92.767 E(VDW )=25.335 E(CDIH)=33.157 E(NOE )=21.109 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1569.051 E(kin)=784.462 temperature=978.338 | | Etotal =784.589 grad(E)=62.683 E(BOND)=241.483 E(ANGL)=393.560 | | E(IMPR)=65.316 E(VDW )=23.276 E(CDIH)=45.711 E(NOE )=15.243 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1589.433 E(kin)=792.932 temperature=988.901 | | Etotal =796.500 grad(E)=62.813 E(BOND)=239.529 E(ANGL)=374.561 | | E(IMPR)=79.978 E(VDW )=21.773 E(CDIH)=58.851 E(NOE )=21.810 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1561.443 E(kin)=832.725 temperature=1038.529 | | Etotal =728.718 grad(E)=65.256 E(BOND)=255.138 E(ANGL)=332.478 | | E(IMPR)=51.500 E(VDW )=20.918 E(CDIH)=50.135 E(NOE )=18.549 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1567.769 E(kin)=730.425 temperature=910.946 | | Etotal =837.344 grad(E)=66.200 E(BOND)=262.835 E(ANGL)=388.310 | | E(IMPR)=97.801 E(VDW )=21.283 E(CDIH)=45.851 E(NOE )=21.263 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1576.189 E(kin)=821.040 temperature=1023.956 | | Etotal =755.149 grad(E)=61.268 E(BOND)=232.465 E(ANGL)=353.723 | | E(IMPR)=77.129 E(VDW )=22.378 E(CDIH)=40.879 E(NOE )=28.574 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1594.287 E(kin)=769.234 temperature=959.346 | | Etotal =825.053 grad(E)=65.937 E(BOND)=272.264 E(ANGL)=372.155 | | E(IMPR)=86.630 E(VDW )=23.535 E(CDIH)=49.016 E(NOE )=21.453 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1560.876 E(kin)=832.227 temperature=1037.908 | | Etotal =728.649 grad(E)=59.925 E(BOND)=212.447 E(ANGL)=360.029 | | E(IMPR)=65.916 E(VDW )=22.743 E(CDIH)=53.577 E(NOE )=13.937 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1576.286 E(kin)=777.780 temperature=970.004 | | Etotal =798.506 grad(E)=62.507 E(BOND)=265.241 E(ANGL)=361.737 | | E(IMPR)=79.018 E(VDW )=22.924 E(CDIH)=52.169 E(NOE )=17.417 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1574.599 E(kin)=798.716 temperature=996.115 | | Etotal =775.883 grad(E)=64.605 E(BOND)=236.651 E(ANGL)=370.222 | | E(IMPR)=82.472 E(VDW )=23.761 E(CDIH)=51.598 E(NOE )=11.178 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1572.638 E(kin)=768.509 temperature=958.442 | | Etotal =804.129 grad(E)=63.253 E(BOND)=228.471 E(ANGL)=395.090 | | E(IMPR)=90.244 E(VDW )=27.289 E(CDIH)=45.427 E(NOE )=17.609 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1594.565 E(kin)=805.682 temperature=1004.802 | | Etotal =788.883 grad(E)=62.427 E(BOND)=227.577 E(ANGL)=376.751 | | E(IMPR)=89.869 E(VDW )=25.263 E(CDIH)=52.397 E(NOE )=17.025 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1583.075 E(kin)=808.097 temperature=1007.814 | | Etotal =774.978 grad(E)=63.215 E(BOND)=264.179 E(ANGL)=339.344 | | E(IMPR)=80.686 E(VDW )=22.803 E(CDIH)=45.009 E(NOE )=22.957 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1584.861 E(kin)=799.858 temperature=997.539 | | Etotal =785.003 grad(E)=63.413 E(BOND)=256.899 E(ANGL)=369.891 | | E(IMPR)=80.940 E(VDW )=20.602 E(CDIH)=37.649 E(NOE )=19.021 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1571.549 E(kin)=781.194 temperature=974.262 | | Etotal =790.355 grad(E)=62.451 E(BOND)=268.445 E(ANGL)=356.224 | | E(IMPR)=97.613 E(VDW )=19.643 E(CDIH)=33.975 E(NOE )=14.454 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1565.463 E(kin)=820.765 temperature=1023.613 | | Etotal =744.698 grad(E)=62.600 E(BOND)=219.403 E(ANGL)=355.947 | | E(IMPR)=98.343 E(VDW )=18.817 E(CDIH)=28.250 E(NOE )=23.939 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1533.037 E(kin)=785.058 temperature=979.081 | | Etotal =747.979 grad(E)=63.370 E(BOND)=245.466 E(ANGL)=379.698 | | E(IMPR)=60.395 E(VDW )=17.863 E(CDIH)=25.577 E(NOE )=18.981 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1536.714 E(kin)=835.278 temperature=1041.712 | | Etotal =701.436 grad(E)=57.752 E(BOND)=219.975 E(ANGL)=345.288 | | E(IMPR)=69.339 E(VDW )=16.960 E(CDIH)=29.608 E(NOE )=20.266 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1560.160 E(kin)=794.295 temperature=990.601 | | Etotal =765.865 grad(E)=62.948 E(BOND)=238.519 E(ANGL)=378.294 | | E(IMPR)=80.338 E(VDW )=16.294 E(CDIH)=27.734 E(NOE )=24.687 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1557.782 E(kin)=808.407 temperature=1008.201 | | Etotal =749.375 grad(E)=62.163 E(BOND)=243.916 E(ANGL)=352.777 | | E(IMPR)=90.419 E(VDW )=16.674 E(CDIH)=31.307 E(NOE )=14.282 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1552.227 E(kin)=799.153 temperature=996.660 | | Etotal =753.074 grad(E)=63.584 E(BOND)=218.074 E(ANGL)=369.776 | | E(IMPR)=79.824 E(VDW )=17.684 E(CDIH)=33.167 E(NOE )=34.549 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1589.837 E(kin)=789.669 temperature=984.832 | | Etotal =800.168 grad(E)=65.297 E(BOND)=234.601 E(ANGL)=402.369 | | E(IMPR)=91.143 E(VDW )=18.965 E(CDIH)=37.455 E(NOE )=15.635 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1585.077 E(kin)=827.439 temperature=1031.936 | | Etotal =757.638 grad(E)=61.176 E(BOND)=225.187 E(ANGL)=376.916 | | E(IMPR)=66.648 E(VDW )=20.030 E(CDIH)=48.285 E(NOE )=20.572 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1573.284 E(kin)=855.643 temperature=1067.110 | | Etotal =717.641 grad(E)=59.813 E(BOND)=223.349 E(ANGL)=354.887 | | E(IMPR)=51.973 E(VDW )=18.435 E(CDIH)=51.626 E(NOE )=17.371 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1567.000 E(kin)=819.996 temperature=1022.654 | | Etotal =747.004 grad(E)=61.891 E(BOND)=232.979 E(ANGL)=351.858 | | E(IMPR)=78.871 E(VDW )=18.380 E(CDIH)=52.255 E(NOE )=12.660 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1560.355 E(kin)=832.897 temperature=1038.743 | | Etotal =727.458 grad(E)=62.018 E(BOND)=240.720 E(ANGL)=317.762 | | E(IMPR)=73.666 E(VDW )=17.386 E(CDIH)=55.869 E(NOE )=22.055 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1574.045 E(kin)=813.680 temperature=1014.777 | | Etotal =760.364 grad(E)=60.302 E(BOND)=214.788 E(ANGL)=374.406 | | E(IMPR)=77.106 E(VDW )=18.720 E(CDIH)=46.834 E(NOE )=28.510 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1570.036 E(kin)=827.621 temperature=1032.163 | | Etotal =742.415 grad(E)=62.328 E(BOND)=227.239 E(ANGL)=365.119 | | E(IMPR)=63.143 E(VDW )=20.331 E(CDIH)=52.073 E(NOE )=14.510 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1561.703 E(kin)=832.536 temperature=1038.293 | | Etotal =729.167 grad(E)=62.304 E(BOND)=230.349 E(ANGL)=325.245 | | E(IMPR)=82.416 E(VDW )=20.407 E(CDIH)=51.426 E(NOE )=19.325 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1612.201 E(kin)=821.535 temperature=1024.573 | | Etotal =790.666 grad(E)=62.056 E(BOND)=246.405 E(ANGL)=380.243 | | E(IMPR)=73.578 E(VDW )=21.073 E(CDIH)=47.993 E(NOE )=21.374 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1605.940 E(kin)=776.818 temperature=968.804 | | Etotal =829.122 grad(E)=63.847 E(BOND)=242.454 E(ANGL)=421.536 | | E(IMPR)=80.822 E(VDW )=20.905 E(CDIH)=43.735 E(NOE )=19.670 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1582.857 E(kin)=822.043 temperature=1025.207 | | Etotal =760.814 grad(E)=60.531 E(BOND)=214.187 E(ANGL)=367.953 | | E(IMPR)=91.105 E(VDW )=19.262 E(CDIH)=40.595 E(NOE )=27.712 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1591.752 E(kin)=791.419 temperature=987.014 | | Etotal =800.333 grad(E)=62.966 E(BOND)=260.484 E(ANGL)=374.310 | | E(IMPR)=89.337 E(VDW )=17.875 E(CDIH)=43.767 E(NOE )=14.560 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1560.059 E(kin)=803.029 temperature=1001.494 | | Etotal =757.030 grad(E)=63.299 E(BOND)=247.419 E(ANGL)=342.111 | | E(IMPR)=80.215 E(VDW )=15.762 E(CDIH)=42.833 E(NOE )=28.690 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1577.748 E(kin)=822.987 temperature=1026.384 | | Etotal =754.760 grad(E)=62.436 E(BOND)=252.504 E(ANGL)=357.381 | | E(IMPR)=85.466 E(VDW )=15.626 E(CDIH)=31.480 E(NOE )=12.304 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1593.136 E(kin)=867.400 temperature=1081.773 | | Etotal =725.736 grad(E)=61.899 E(BOND)=259.527 E(ANGL)=332.912 | | E(IMPR)=68.914 E(VDW )=16.094 E(CDIH)=33.577 E(NOE )=14.713 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1604.584 E(kin)=774.300 temperature=965.664 | | Etotal =830.284 grad(E)=64.083 E(BOND)=268.612 E(ANGL)=366.468 | | E(IMPR)=93.129 E(VDW )=15.572 E(CDIH)=49.375 E(NOE )=37.127 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1590.095 E(kin)=803.919 temperature=1002.603 | | Etotal =786.176 grad(E)=61.800 E(BOND)=220.086 E(ANGL)=385.933 | | E(IMPR)=101.938 E(VDW )=16.031 E(CDIH)=39.236 E(NOE )=22.953 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1620.454 E(kin)=787.152 temperature=981.693 | | Etotal =833.301 grad(E)=65.180 E(BOND)=261.894 E(ANGL)=388.406 | | E(IMPR)=102.146 E(VDW )=17.251 E(CDIH)=32.854 E(NOE )=30.750 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1602.581 E(kin)=798.467 temperature=995.804 | | Etotal =804.113 grad(E)=64.695 E(BOND)=250.722 E(ANGL)=359.675 | | E(IMPR)=82.931 E(VDW )=21.513 E(CDIH)=40.674 E(NOE )=48.599 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1628.448 E(kin)=807.085 temperature=1006.552 | | Etotal =821.363 grad(E)=64.966 E(BOND)=231.145 E(ANGL)=405.573 | | E(IMPR)=88.064 E(VDW )=26.371 E(CDIH)=44.903 E(NOE )=25.307 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1624.402 E(kin)=809.763 temperature=1009.891 | | Etotal =814.640 grad(E)=65.698 E(BOND)=265.363 E(ANGL)=377.785 | | E(IMPR)=81.604 E(VDW )=25.047 E(CDIH)=49.625 E(NOE )=15.215 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1596.634 E(kin)=824.644 temperature=1028.450 | | Etotal =771.991 grad(E)=66.139 E(BOND)=258.199 E(ANGL)=353.316 | | E(IMPR)=69.828 E(VDW )=26.751 E(CDIH)=43.629 E(NOE )=20.269 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1605.315 E(kin)=787.002 temperature=981.505 | | Etotal =818.313 grad(E)=65.432 E(BOND)=273.816 E(ANGL)=364.306 | | E(IMPR)=78.370 E(VDW )=30.334 E(CDIH)=47.703 E(NOE )=23.784 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1598.161 E(kin)=804.231 temperature=1002.992 | | Etotal =793.930 grad(E)=67.158 E(BOND)=266.033 E(ANGL)=386.813 | | E(IMPR)=58.327 E(VDW )=31.815 E(CDIH)=35.628 E(NOE )=15.314 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1615.110 E(kin)=784.489 temperature=978.372 | | Etotal =830.621 grad(E)=67.106 E(BOND)=248.351 E(ANGL)=382.897 | | E(IMPR)=97.899 E(VDW )=32.852 E(CDIH)=30.678 E(NOE )=37.944 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1628.009 E(kin)=792.809 temperature=988.748 | | Etotal =835.199 grad(E)=67.731 E(BOND)=274.950 E(ANGL)=391.802 | | E(IMPR)=69.019 E(VDW )=32.251 E(CDIH)=40.502 E(NOE )=26.676 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1639.354 E(kin)=781.932 temperature=975.183 | | Etotal =857.422 grad(E)=69.033 E(BOND)=268.028 E(ANGL)=408.164 | | E(IMPR)=96.451 E(VDW )=31.551 E(CDIH)=36.248 E(NOE )=16.981 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1649.772 E(kin)=762.760 temperature=951.272 | | Etotal =887.012 grad(E)=70.545 E(BOND)=300.154 E(ANGL)=415.918 | | E(IMPR)=71.853 E(VDW )=29.864 E(CDIH)=40.426 E(NOE )=28.799 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1633.811 E(kin)=800.048 temperature=997.776 | | Etotal =833.763 grad(E)=69.329 E(BOND)=274.289 E(ANGL)=376.103 | | E(IMPR)=85.383 E(VDW )=27.778 E(CDIH)=48.983 E(NOE )=21.225 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1624.794 E(kin)=785.497 temperature=979.628 | | Etotal =839.298 grad(E)=66.620 E(BOND)=265.615 E(ANGL)=425.492 | | E(IMPR)=55.412 E(VDW )=30.020 E(CDIH)=52.371 E(NOE )=10.387 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1616.637 E(kin)=761.497 temperature=949.697 | | Etotal =855.140 grad(E)=67.172 E(BOND)=276.400 E(ANGL)=408.764 | | E(IMPR)=78.215 E(VDW )=28.449 E(CDIH)=49.443 E(NOE )=13.869 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1615.773 E(kin)=816.301 temperature=1018.046 | | Etotal =799.472 grad(E)=62.044 E(BOND)=232.643 E(ANGL)=382.258 | | E(IMPR)=80.902 E(VDW )=29.242 E(CDIH)=41.003 E(NOE )=33.424 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1626.367 E(kin)=779.082 temperature=971.628 | | Etotal =847.285 grad(E)=65.718 E(BOND)=263.692 E(ANGL)=406.574 | | E(IMPR)=81.730 E(VDW )=28.424 E(CDIH)=39.203 E(NOE )=27.663 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1639.507 E(kin)=786.461 temperature=980.831 | | Etotal =853.046 grad(E)=65.216 E(BOND)=275.830 E(ANGL)=396.763 | | E(IMPR)=86.713 E(VDW )=27.276 E(CDIH)=48.436 E(NOE )=18.028 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1630.351 E(kin)=747.696 temperature=932.485 | | Etotal =882.655 grad(E)=67.309 E(BOND)=287.230 E(ANGL)=429.558 | | E(IMPR)=82.228 E(VDW )=27.319 E(CDIH)=49.145 E(NOE )=7.175 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1600.193 E(kin)=808.476 temperature=1008.287 | | Etotal =791.717 grad(E)=63.963 E(BOND)=266.825 E(ANGL)=346.430 | | E(IMPR)=73.948 E(VDW )=24.317 E(CDIH)=53.139 E(NOE )=27.057 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1641.142 E(kin)=817.235 temperature=1019.211 | | Etotal =823.907 grad(E)=61.281 E(BOND)=237.493 E(ANGL)=413.567 | | E(IMPR)=75.711 E(VDW )=19.334 E(CDIH)=45.039 E(NOE )=32.762 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1628.408 E(kin)=760.034 temperature=947.872 | | Etotal =868.375 grad(E)=69.166 E(BOND)=293.436 E(ANGL)=413.857 | | E(IMPR)=74.606 E(VDW )=17.720 E(CDIH)=32.831 E(NOE )=35.924 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1612.854 E(kin)=776.160 temperature=967.983 | | Etotal =836.695 grad(E)=65.246 E(BOND)=277.907 E(ANGL)=389.488 | | E(IMPR)=86.078 E(VDW )=18.322 E(CDIH)=32.951 E(NOE )=31.949 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1615.252 E(kin)=784.727 temperature=978.668 | | Etotal =830.525 grad(E)=64.999 E(BOND)=256.566 E(ANGL)=391.657 | | E(IMPR)=95.074 E(VDW )=18.186 E(CDIH)=49.472 E(NOE )=19.570 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1627.278 E(kin)=790.474 temperature=985.835 | | Etotal =836.805 grad(E)=65.592 E(BOND)=259.120 E(ANGL)=415.698 | | E(IMPR)=84.250 E(VDW )=16.903 E(CDIH)=49.022 E(NOE )=11.812 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1595.187 E(kin)=827.134 temperature=1031.556 | | Etotal =768.053 grad(E)=63.289 E(BOND)=252.877 E(ANGL)=360.825 | | E(IMPR)=79.831 E(VDW )=15.985 E(CDIH)=42.708 E(NOE )=15.827 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1614.605 E(kin)=791.315 temperature=986.885 | | Etotal =823.290 grad(E)=63.945 E(BOND)=273.147 E(ANGL)=383.319 | | E(IMPR)=77.661 E(VDW )=15.489 E(CDIH)=49.343 E(NOE )=24.330 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1603.931 E(kin)=780.143 temperature=972.952 | | Etotal =823.787 grad(E)=65.407 E(BOND)=256.868 E(ANGL)=405.638 | | E(IMPR)=82.672 E(VDW )=15.464 E(CDIH)=49.909 E(NOE )=13.236 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1599.028 E(kin)=827.816 temperature=1032.406 | | Etotal =771.213 grad(E)=62.841 E(BOND)=268.362 E(ANGL)=356.323 | | E(IMPR)=63.407 E(VDW )=16.058 E(CDIH)=54.927 E(NOE )=12.135 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1599.137 E(kin)=835.136 temperature=1041.536 | | Etotal =764.000 grad(E)=62.558 E(BOND)=245.772 E(ANGL)=354.571 | | E(IMPR)=80.482 E(VDW )=17.599 E(CDIH)=53.249 E(NOE )=12.327 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1604.881 E(kin)=764.253 temperature=953.134 | | Etotal =840.628 grad(E)=65.665 E(BOND)=262.725 E(ANGL)=394.060 | | E(IMPR)=85.548 E(VDW )=17.948 E(CDIH)=63.427 E(NOE )=16.920 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1631.002 E(kin)=787.144 temperature=981.683 | | Etotal =843.858 grad(E)=63.867 E(BOND)=275.975 E(ANGL)=366.023 | | E(IMPR)=82.377 E(VDW )=17.426 E(CDIH)=69.699 E(NOE )=32.357 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1632.220 E(kin)=811.243 temperature=1011.737 | | Etotal =820.978 grad(E)=64.418 E(BOND)=232.537 E(ANGL)=400.482 | | E(IMPR)=80.737 E(VDW )=16.280 E(CDIH)=75.139 E(NOE )=15.802 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1619.652 E(kin)=819.648 temperature=1022.220 | | Etotal =800.004 grad(E)=63.753 E(BOND)=266.450 E(ANGL)=349.163 | | E(IMPR)=68.182 E(VDW )=16.033 E(CDIH)=71.356 E(NOE )=28.820 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1626.860 E(kin)=810.347 temperature=1010.621 | | Etotal =816.513 grad(E)=63.563 E(BOND)=238.895 E(ANGL)=417.310 | | E(IMPR)=62.431 E(VDW )=17.141 E(CDIH)=61.453 E(NOE )=19.283 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1604.098 E(kin)=777.696 temperature=969.900 | | Etotal =826.402 grad(E)=63.073 E(BOND)=294.725 E(ANGL)=373.843 | | E(IMPR)=66.913 E(VDW )=19.946 E(CDIH)=46.894 E(NOE )=24.081 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1572.661 E(kin)=795.699 temperature=992.352 | | Etotal =776.962 grad(E)=65.646 E(BOND)=269.719 E(ANGL)=352.033 | | E(IMPR)=73.657 E(VDW )=19.550 E(CDIH)=46.994 E(NOE )=15.010 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1565.511 E(kin)=806.732 temperature=1006.111 | | Etotal =758.780 grad(E)=64.716 E(BOND)=244.619 E(ANGL)=360.062 | | E(IMPR)=71.814 E(VDW )=21.349 E(CDIH)=34.288 E(NOE )=26.649 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1618.878 E(kin)=791.980 temperature=987.713 | | Etotal =826.898 grad(E)=65.739 E(BOND)=266.548 E(ANGL)=416.890 | | E(IMPR)=64.399 E(VDW )=21.945 E(CDIH)=26.857 E(NOE )=30.259 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1620.651 E(kin)=769.609 temperature=959.814 | | Etotal =851.042 grad(E)=67.547 E(BOND)=286.787 E(ANGL)=413.110 | | E(IMPR)=80.618 E(VDW )=19.964 E(CDIH)=32.458 E(NOE )=18.106 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1613.252 E(kin)=802.865 temperature=1001.288 | | Etotal =810.387 grad(E)=67.055 E(BOND)=259.570 E(ANGL)=383.097 | | E(IMPR)=80.442 E(VDW )=19.242 E(CDIH)=41.270 E(NOE )=26.766 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1609.812 E(kin)=859.245 temperature=1071.603 | | Etotal =750.567 grad(E)=65.117 E(BOND)=251.648 E(ANGL)=338.205 | | E(IMPR)=78.027 E(VDW )=19.707 E(CDIH)=39.936 E(NOE )=23.043 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1604.475 E(kin)=805.379 temperature=1004.424 | | Etotal =799.096 grad(E)=64.973 E(BOND)=265.148 E(ANGL)=357.642 | | E(IMPR)=75.492 E(VDW )=19.517 E(CDIH)=45.204 E(NOE )=36.092 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1629.286 E(kin)=771.001 temperature=961.550 | | Etotal =858.285 grad(E)=63.737 E(BOND)=255.059 E(ANGL)=414.986 | | E(IMPR)=98.025 E(VDW )=17.532 E(CDIH)=44.982 E(NOE )=27.701 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1588.524 E(kin)=792.319 temperature=988.136 | | Etotal =796.205 grad(E)=65.156 E(BOND)=268.673 E(ANGL)=379.892 | | E(IMPR)=78.398 E(VDW )=17.509 E(CDIH)=37.826 E(NOE )=13.906 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1572.885 E(kin)=812.880 temperature=1013.779 | | Etotal =760.005 grad(E)=61.774 E(BOND)=254.675 E(ANGL)=365.566 | | E(IMPR)=77.524 E(VDW )=16.087 E(CDIH)=27.669 E(NOE )=18.484 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1603.227 E(kin)=824.436 temperature=1028.191 | | Etotal =778.791 grad(E)=63.996 E(BOND)=256.687 E(ANGL)=356.858 | | E(IMPR)=82.833 E(VDW )=14.703 E(CDIH)=38.114 E(NOE )=29.595 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1610.767 E(kin)=802.434 temperature=1000.751 | | Etotal =808.333 grad(E)=61.636 E(BOND)=213.079 E(ANGL)=422.546 | | E(IMPR)=105.402 E(VDW )=15.456 E(CDIH)=36.162 E(NOE )=15.688 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1610.907 E(kin)=819.728 temperature=1022.320 | | Etotal =791.179 grad(E)=68.183 E(BOND)=291.192 E(ANGL)=366.334 | | E(IMPR)=67.733 E(VDW )=15.619 E(CDIH)=32.652 E(NOE )=17.648 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1620.325 E(kin)=795.149 temperature=991.666 | | Etotal =825.176 grad(E)=64.916 E(BOND)=274.824 E(ANGL)=395.916 | | E(IMPR)=72.260 E(VDW )=16.128 E(CDIH)=43.996 E(NOE )=22.051 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1626.769 E(kin)=783.236 temperature=976.809 | | Etotal =843.533 grad(E)=63.521 E(BOND)=249.430 E(ANGL)=423.600 | | E(IMPR)=76.259 E(VDW )=18.574 E(CDIH)=51.421 E(NOE )=24.248 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1637.010 E(kin)=767.350 temperature=956.996 | | Etotal =869.660 grad(E)=65.713 E(BOND)=271.338 E(ANGL)=414.829 | | E(IMPR)=94.966 E(VDW )=18.401 E(CDIH)=41.090 E(NOE )=29.037 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1619.784 E(kin)=761.796 temperature=950.070 | | Etotal =857.988 grad(E)=66.716 E(BOND)=286.191 E(ANGL)=404.855 | | E(IMPR)=81.276 E(VDW )=17.582 E(CDIH)=38.352 E(NOE )=29.732 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1633.318 E(kin)=821.021 temperature=1023.932 | | Etotal =812.297 grad(E)=63.338 E(BOND)=263.647 E(ANGL)=369.098 | | E(IMPR)=103.130 E(VDW )=18.619 E(CDIH)=36.028 E(NOE )=21.776 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1598.885 E(kin)=819.031 temperature=1021.451 | | Etotal =779.854 grad(E)=63.661 E(BOND)=258.685 E(ANGL)=349.654 | | E(IMPR)=96.230 E(VDW )=19.760 E(CDIH)=35.495 E(NOE )=20.030 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1612.576 E(kin)=788.812 temperature=983.763 | | Etotal =823.764 grad(E)=63.861 E(BOND)=269.187 E(ANGL)=384.603 | | E(IMPR)=81.755 E(VDW )=19.780 E(CDIH)=46.503 E(NOE )=21.937 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1631.583 E(kin)=751.690 temperature=937.467 | | Etotal =879.893 grad(E)=64.926 E(BOND)=269.000 E(ANGL)=457.786 | | E(IMPR)=77.191 E(VDW )=17.788 E(CDIH)=39.587 E(NOE )=18.539 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1604.335 E(kin)=830.561 temperature=1035.829 | | Etotal =773.774 grad(E)=62.683 E(BOND)=269.056 E(ANGL)=346.670 | | E(IMPR)=67.196 E(VDW )=17.770 E(CDIH)=40.507 E(NOE )=32.575 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1615.162 E(kin)=786.465 temperature=980.836 | | Etotal =828.697 grad(E)=66.204 E(BOND)=260.166 E(ANGL)=405.725 | | E(IMPR)=90.931 E(VDW )=17.411 E(CDIH)=39.437 E(NOE )=15.027 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1609.862 E(kin)=806.416 temperature=1005.717 | | Etotal =803.446 grad(E)=65.947 E(BOND)=280.944 E(ANGL)=383.337 | | E(IMPR)=53.096 E(VDW )=17.013 E(CDIH)=31.357 E(NOE )=37.699 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1593.590 E(kin)=752.576 temperature=938.571 | | Etotal =841.014 grad(E)=66.153 E(BOND)=276.370 E(ANGL)=409.230 | | E(IMPR)=67.269 E(VDW )=18.212 E(CDIH)=31.785 E(NOE )=38.149 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1604.202 E(kin)=782.418 temperature=975.789 | | Etotal =821.784 grad(E)=63.537 E(BOND)=258.583 E(ANGL)=421.265 | | E(IMPR)=68.640 E(VDW )=18.820 E(CDIH)=37.342 E(NOE )=17.133 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1571.556 E(kin)=801.485 temperature=999.568 | | Etotal =770.071 grad(E)=63.838 E(BOND)=286.229 E(ANGL)=344.619 | | E(IMPR)=68.856 E(VDW )=19.199 E(CDIH)=35.060 E(NOE )=16.108 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1570.416 E(kin)=769.700 temperature=959.928 | | Etotal =800.716 grad(E)=65.241 E(BOND)=271.204 E(ANGL)=374.953 | | E(IMPR)=83.285 E(VDW )=20.393 E(CDIH)=31.005 E(NOE )=19.876 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1589.628 E(kin)=803.914 temperature=1002.598 | | Etotal =785.713 grad(E)=61.448 E(BOND)=260.040 E(ANGL)=368.569 | | E(IMPR)=81.968 E(VDW )=20.236 E(CDIH)=30.980 E(NOE )=23.920 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1597.243 E(kin)=793.643 temperature=989.787 | | Etotal =803.601 grad(E)=63.712 E(BOND)=255.350 E(ANGL)=386.980 | | E(IMPR)=81.585 E(VDW )=20.442 E(CDIH)=36.356 E(NOE )=22.887 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1578.628 E(kin)=808.371 temperature=1008.156 | | Etotal =770.257 grad(E)=64.346 E(BOND)=258.756 E(ANGL)=385.436 | | E(IMPR)=55.932 E(VDW )=19.504 E(CDIH)=33.842 E(NOE )=16.788 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1599.531 E(kin)=800.837 temperature=998.759 | | Etotal =798.694 grad(E)=63.743 E(BOND)=287.275 E(ANGL)=382.132 | | E(IMPR)=58.107 E(VDW )=17.000 E(CDIH)=35.192 E(NOE )=18.988 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1575.031 E(kin)=803.890 temperature=1002.567 | | Etotal =771.142 grad(E)=63.635 E(BOND)=243.606 E(ANGL)=376.070 | | E(IMPR)=83.608 E(VDW )=13.899 E(CDIH)=37.289 E(NOE )=16.670 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1592.434 E(kin)=794.166 temperature=990.440 | | Etotal =798.268 grad(E)=64.685 E(BOND)=271.032 E(ANGL)=375.570 | | E(IMPR)=72.474 E(VDW )=13.506 E(CDIH)=39.396 E(NOE )=26.291 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1585.170 E(kin)=720.616 temperature=898.712 | | Etotal =864.555 grad(E)=65.935 E(BOND)=277.861 E(ANGL)=424.540 | | E(IMPR)=79.566 E(VDW )=15.216 E(CDIH)=40.752 E(NOE )=26.619 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1603.770 E(kin)=845.521 temperature=1054.487 | | Etotal =758.249 grad(E)=62.803 E(BOND)=262.934 E(ANGL)=356.137 | | E(IMPR)=58.232 E(VDW )=15.366 E(CDIH)=45.688 E(NOE )=19.891 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1608.347 E(kin)=769.939 temperature=960.225 | | Etotal =838.409 grad(E)=66.579 E(BOND)=251.592 E(ANGL)=430.628 | | E(IMPR)=82.007 E(VDW )=15.877 E(CDIH)=40.647 E(NOE )=17.658 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1584.067 E(kin)=795.270 temperature=991.816 | | Etotal =788.798 grad(E)=64.629 E(BOND)=266.870 E(ANGL)=378.138 | | E(IMPR)=74.581 E(VDW )=17.094 E(CDIH)=34.070 E(NOE )=18.044 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1595.154 E(kin)=816.176 temperature=1017.890 | | Etotal =778.978 grad(E)=63.107 E(BOND)=256.129 E(ANGL)=361.695 | | E(IMPR)=77.516 E(VDW )=18.224 E(CDIH)=41.353 E(NOE )=24.061 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1581.397 E(kin)=781.191 temperature=974.258 | | Etotal =800.206 grad(E)=66.176 E(BOND)=254.652 E(ANGL)=412.231 | | E(IMPR)=63.092 E(VDW )=19.340 E(CDIH)=35.860 E(NOE )=15.032 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1587.716 E(kin)=803.597 temperature=1002.202 | | Etotal =784.119 grad(E)=65.427 E(BOND)=251.140 E(ANGL)=394.093 | | E(IMPR)=71.756 E(VDW )=19.009 E(CDIH)=29.066 E(NOE )=19.055 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1576.945 E(kin)=785.811 temperature=980.020 | | Etotal =791.134 grad(E)=65.116 E(BOND)=282.807 E(ANGL)=369.004 | | E(IMPR)=73.409 E(VDW )=19.920 E(CDIH)=34.915 E(NOE )=11.080 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1580.386 E(kin)=764.102 temperature=952.945 | | Etotal =816.284 grad(E)=66.367 E(BOND)=291.729 E(ANGL)=366.046 | | E(IMPR)=89.620 E(VDW )=18.049 E(CDIH)=29.416 E(NOE )=21.424 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1612.455 E(kin)=858.054 temperature=1070.117 | | Etotal =754.401 grad(E)=61.264 E(BOND)=213.898 E(ANGL)=370.404 | | E(IMPR)=94.084 E(VDW )=18.253 E(CDIH)=41.678 E(NOE )=16.084 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1607.524 E(kin)=771.037 temperature=961.595 | | Etotal =836.487 grad(E)=66.672 E(BOND)=258.210 E(ANGL)=401.830 | | E(IMPR)=98.292 E(VDW )=17.680 E(CDIH)=38.505 E(NOE )=21.968 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1578.616 E(kin)=801.051 temperature=999.026 | | Etotal =777.565 grad(E)=67.372 E(BOND)=258.744 E(ANGL)=372.306 | | E(IMPR)=85.109 E(VDW )=19.377 E(CDIH)=29.968 E(NOE )=12.060 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1574.851 E(kin)=844.815 temperature=1053.607 | | Etotal =730.036 grad(E)=61.594 E(BOND)=248.717 E(ANGL)=356.494 | | E(IMPR)=57.304 E(VDW )=18.124 E(CDIH)=27.259 E(NOE )=22.137 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1591.987 E(kin)=789.013 temperature=984.013 | | Etotal =802.974 grad(E)=66.222 E(BOND)=255.459 E(ANGL)=381.559 | | E(IMPR)=93.609 E(VDW )=18.010 E(CDIH)=31.610 E(NOE )=22.727 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1575.902 E(kin)=732.370 temperature=913.371 | | Etotal =843.532 grad(E)=67.821 E(BOND)=298.098 E(ANGL)=383.224 | | E(IMPR)=70.964 E(VDW )=20.103 E(CDIH)=54.292 E(NOE )=16.851 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1609.853 E(kin)=826.743 temperature=1031.068 | | Etotal =783.111 grad(E)=64.143 E(BOND)=244.729 E(ANGL)=364.972 | | E(IMPR)=85.754 E(VDW )=19.968 E(CDIH)=43.616 E(NOE )=24.072 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1632.178 E(kin)=802.125 temperature=1000.366 | | Etotal =830.053 grad(E)=66.285 E(BOND)=249.253 E(ANGL)=425.151 | | E(IMPR)=80.597 E(VDW )=18.861 E(CDIH)=31.519 E(NOE )=24.671 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1582.955 E(kin)=829.896 temperature=1035.000 | | Etotal =753.060 grad(E)=65.361 E(BOND)=279.914 E(ANGL)=332.484 | | E(IMPR)=71.159 E(VDW )=16.098 E(CDIH)=30.207 E(NOE )=23.199 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1568.926 E(kin)=812.492 temperature=1013.295 | | Etotal =756.434 grad(E)=64.453 E(BOND)=236.971 E(ANGL)=392.322 | | E(IMPR)=64.311 E(VDW )=15.091 E(CDIH)=36.657 E(NOE )=11.081 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1590.343 E(kin)=838.392 temperature=1045.596 | | Etotal =751.950 grad(E)=63.852 E(BOND)=241.466 E(ANGL)=340.403 | | E(IMPR)=99.118 E(VDW )=15.288 E(CDIH)=31.970 E(NOE )=23.705 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1586.381 E(kin)=798.684 temperature=996.075 | | Etotal =787.697 grad(E)=64.636 E(BOND)=246.480 E(ANGL)=399.021 | | E(IMPR)=76.720 E(VDW )=15.173 E(CDIH)=38.420 E(NOE )=11.883 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1579.866 E(kin)=830.299 temperature=1035.503 | | Etotal =749.566 grad(E)=63.730 E(BOND)=251.429 E(ANGL)=360.774 | | E(IMPR)=73.831 E(VDW )=15.587 E(CDIH)=26.204 E(NOE )=21.741 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1601.368 E(kin)=845.818 temperature=1054.858 | | Etotal =755.550 grad(E)=65.324 E(BOND)=258.449 E(ANGL)=368.080 | | E(IMPR)=62.406 E(VDW )=15.628 E(CDIH)=29.591 E(NOE )=21.395 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1596.280 E(kin)=788.766 temperature=983.705 | | Etotal =807.514 grad(E)=66.997 E(BOND)=266.062 E(ANGL)=397.448 | | E(IMPR)=82.559 E(VDW )=16.139 E(CDIH)=29.830 E(NOE )=15.476 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1568.437 E(kin)=833.066 temperature=1038.953 | | Etotal =735.372 grad(E)=63.008 E(BOND)=256.374 E(ANGL)=340.410 | | E(IMPR)=76.190 E(VDW )=17.151 E(CDIH)=28.764 E(NOE )=16.484 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1591.276 E(kin)=802.425 temperature=1000.740 | | Etotal =788.851 grad(E)=68.511 E(BOND)=302.559 E(ANGL)=339.088 | | E(IMPR)=81.754 E(VDW )=17.206 E(CDIH)=32.927 E(NOE )=15.317 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1584.583 E(kin)=778.538 temperature=970.950 | | Etotal =806.045 grad(E)=67.010 E(BOND)=272.083 E(ANGL)=398.895 | | E(IMPR)=73.395 E(VDW )=16.032 E(CDIH)=25.778 E(NOE )=19.862 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1562.390 E(kin)=822.610 temperature=1025.914 | | Etotal =739.780 grad(E)=64.372 E(BOND)=234.855 E(ANGL)=360.131 | | E(IMPR)=82.042 E(VDW )=13.776 E(CDIH)=26.589 E(NOE )=22.387 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1569.863 E(kin)=808.008 temperature=1007.702 | | Etotal =761.855 grad(E)=65.384 E(BOND)=233.065 E(ANGL)=385.515 | | E(IMPR)=81.504 E(VDW )=14.600 E(CDIH)=27.117 E(NOE )=20.053 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1576.341 E(kin)=807.041 temperature=1006.497 | | Etotal =769.300 grad(E)=65.753 E(BOND)=269.830 E(ANGL)=367.050 | | E(IMPR)=72.640 E(VDW )=15.554 E(CDIH)=31.355 E(NOE )=12.871 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1558.897 E(kin)=757.813 temperature=945.103 | | Etotal =801.084 grad(E)=68.213 E(BOND)=269.933 E(ANGL)=372.284 | | E(IMPR)=94.524 E(VDW )=19.166 E(CDIH)=30.397 E(NOE )=14.780 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1556.949 E(kin)=847.297 temperature=1056.702 | | Etotal =709.652 grad(E)=63.215 E(BOND)=235.123 E(ANGL)=323.746 | | E(IMPR)=81.570 E(VDW )=18.416 E(CDIH)=31.696 E(NOE )=19.101 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1573.683 E(kin)=812.965 temperature=1013.886 | | Etotal =760.717 grad(E)=67.754 E(BOND)=261.936 E(ANGL)=365.104 | | E(IMPR)=74.708 E(VDW )=18.687 E(CDIH)=23.346 E(NOE )=16.936 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1565.004 E(kin)=828.720 temperature=1033.533 | | Etotal =736.284 grad(E)=63.197 E(BOND)=227.124 E(ANGL)=349.653 | | E(IMPR)=75.554 E(VDW )=19.457 E(CDIH)=33.177 E(NOE )=31.319 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1599.741 E(kin)=812.854 temperature=1013.746 | | Etotal =786.887 grad(E)=67.250 E(BOND)=255.533 E(ANGL)=380.659 | | E(IMPR)=72.001 E(VDW )=19.560 E(CDIH)=41.927 E(NOE )=17.206 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1561.082 E(kin)=824.400 temperature=1028.146 | | Etotal =736.682 grad(E)=65.656 E(BOND)=287.066 E(ANGL)=314.126 | | E(IMPR)=59.263 E(VDW )=20.165 E(CDIH)=36.702 E(NOE )=19.361 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1583.077 E(kin)=800.286 temperature=998.072 | | Etotal =782.791 grad(E)=67.644 E(BOND)=262.475 E(ANGL)=358.397 | | E(IMPR)=83.955 E(VDW )=21.384 E(CDIH)=38.955 E(NOE )=17.625 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1611.531 E(kin)=795.585 temperature=992.210 | | Etotal =815.946 grad(E)=69.030 E(BOND)=305.847 E(ANGL)=335.433 | | E(IMPR)=83.592 E(VDW )=21.320 E(CDIH)=43.941 E(NOE )=25.812 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1593.784 E(kin)=810.958 temperature=1011.382 | | Etotal =782.826 grad(E)=67.820 E(BOND)=247.636 E(ANGL)=384.706 | | E(IMPR)=64.203 E(VDW )=23.588 E(CDIH)=44.636 E(NOE )=18.057 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1623.548 E(kin)=777.004 temperature=969.037 | | Etotal =846.544 grad(E)=69.399 E(BOND)=314.127 E(ANGL)=366.867 | | E(IMPR)=84.144 E(VDW )=22.681 E(CDIH)=45.947 E(NOE )=12.777 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1588.699 E(kin)=841.621 temperature=1049.624 | | Etotal =747.078 grad(E)=66.600 E(BOND)=242.974 E(ANGL)=364.082 | | E(IMPR)=62.993 E(VDW )=22.462 E(CDIH)=40.937 E(NOE )=13.629 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1567.765 E(kin)=774.451 temperature=965.853 | | Etotal =793.314 grad(E)=72.265 E(BOND)=288.887 E(ANGL)=353.484 | | E(IMPR)=78.540 E(VDW )=20.280 E(CDIH)=35.047 E(NOE )=17.076 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1579.522 E(kin)=804.761 temperature=1003.654 | | Etotal =774.761 grad(E)=65.613 E(BOND)=280.017 E(ANGL)=331.622 | | E(IMPR)=74.019 E(VDW )=19.235 E(CDIH)=37.546 E(NOE )=32.322 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1588.434 E(kin)=826.115 temperature=1030.285 | | Etotal =762.319 grad(E)=68.775 E(BOND)=274.096 E(ANGL)=319.145 | | E(IMPR)=97.953 E(VDW )=19.315 E(CDIH)=37.257 E(NOE )=14.553 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1608.650 E(kin)=835.052 temperature=1041.431 | | Etotal =773.598 grad(E)=64.016 E(BOND)=240.640 E(ANGL)=377.363 | | E(IMPR)=75.456 E(VDW )=20.083 E(CDIH)=42.484 E(NOE )=17.572 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1630.631 E(kin)=772.797 temperature=963.789 | | Etotal =857.834 grad(E)=68.728 E(BOND)=285.950 E(ANGL)=357.435 | | E(IMPR)=105.784 E(VDW )=19.941 E(CDIH)=54.135 E(NOE )=34.588 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1649.086 E(kin)=805.321 temperature=1004.351 | | Etotal =843.765 grad(E)=68.344 E(BOND)=277.048 E(ANGL)=381.434 | | E(IMPR)=86.929 E(VDW )=20.391 E(CDIH)=39.904 E(NOE )=38.059 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1677.357 E(kin)=805.202 temperature=1004.204 | | Etotal =872.154 grad(E)=68.253 E(BOND)=288.000 E(ANGL)=389.640 | | E(IMPR)=91.123 E(VDW )=21.389 E(CDIH)=39.025 E(NOE )=42.977 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1673.881 E(kin)=838.422 temperature=1045.634 | | Etotal =835.459 grad(E)=67.623 E(BOND)=261.372 E(ANGL)=377.286 | | E(IMPR)=97.542 E(VDW )=22.656 E(CDIH)=45.188 E(NOE )=31.415 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1658.131 E(kin)=796.835 temperature=993.769 | | Etotal =861.296 grad(E)=67.661 E(BOND)=280.652 E(ANGL)=395.831 | | E(IMPR)=86.234 E(VDW )=21.794 E(CDIH)=47.429 E(NOE )=29.355 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1642.490 E(kin)=769.250 temperature=959.366 | | Etotal =873.240 grad(E)=70.878 E(BOND)=305.332 E(ANGL)=359.238 | | E(IMPR)=104.085 E(VDW )=22.326 E(CDIH)=44.455 E(NOE )=37.805 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1670.289 E(kin)=886.900 temperature=1106.093 | | Etotal =783.388 grad(E)=66.000 E(BOND)=241.935 E(ANGL)=342.055 | | E(IMPR)=90.870 E(VDW )=21.690 E(CDIH)=53.642 E(NOE )=33.196 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1631.432 E(kin)=808.785 temperature=1008.672 | | Etotal =822.647 grad(E)=68.408 E(BOND)=265.130 E(ANGL)=375.107 | | E(IMPR)=86.675 E(VDW )=21.233 E(CDIH)=53.212 E(NOE )=21.291 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1661.492 E(kin)=850.539 temperature=1060.746 | | Etotal =810.953 grad(E)=65.812 E(BOND)=245.843 E(ANGL)=387.086 | | E(IMPR)=88.116 E(VDW )=20.798 E(CDIH)=49.098 E(NOE )=20.011 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1637.517 E(kin)=775.532 temperature=967.201 | | Etotal =861.985 grad(E)=66.432 E(BOND)=247.322 E(ANGL)=429.740 | | E(IMPR)=98.234 E(VDW )=21.350 E(CDIH)=48.013 E(NOE )=17.326 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1645.037 E(kin)=822.913 temperature=1026.291 | | Etotal =822.124 grad(E)=66.609 E(BOND)=259.095 E(ANGL)=364.406 | | E(IMPR)=98.778 E(VDW )=21.076 E(CDIH)=44.440 E(NOE )=34.330 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1670.013 E(kin)=806.312 temperature=1005.587 | | Etotal =863.701 grad(E)=71.517 E(BOND)=296.770 E(ANGL)=393.610 | | E(IMPR)=86.009 E(VDW )=19.970 E(CDIH)=49.773 E(NOE )=17.570 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1638.882 E(kin)=847.402 temperature=1056.832 | | Etotal =791.480 grad(E)=67.903 E(BOND)=266.195 E(ANGL)=368.292 | | E(IMPR)=67.315 E(VDW )=18.132 E(CDIH)=50.430 E(NOE )=21.116 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1641.553 E(kin)=771.212 temperature=961.813 | | Etotal =870.341 grad(E)=70.231 E(BOND)=271.778 E(ANGL)=414.342 | | E(IMPR)=77.521 E(VDW )=18.362 E(CDIH)=42.867 E(NOE )=45.470 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1616.874 E(kin)=792.161 temperature=987.939 | | Etotal =824.714 grad(E)=68.381 E(BOND)=283.655 E(ANGL)=387.006 | | E(IMPR)=77.902 E(VDW )=18.483 E(CDIH)=37.220 E(NOE )=20.449 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1635.577 E(kin)=832.139 temperature=1037.798 | | Etotal =803.438 grad(E)=66.472 E(BOND)=257.393 E(ANGL)=388.192 | | E(IMPR)=77.696 E(VDW )=19.348 E(CDIH)=39.626 E(NOE )=21.183 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1631.715 E(kin)=771.262 temperature=961.876 | | Etotal =860.453 grad(E)=70.355 E(BOND)=273.975 E(ANGL)=404.584 | | E(IMPR)=89.215 E(VDW )=20.121 E(CDIH)=48.411 E(NOE )=24.147 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1641.213 E(kin)=776.578 temperature=968.505 | | Etotal =864.635 grad(E)=70.667 E(BOND)=277.143 E(ANGL)=412.329 | | E(IMPR)=75.266 E(VDW )=20.942 E(CDIH)=57.143 E(NOE )=21.812 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1645.653 E(kin)=788.660 temperature=983.573 | | Etotal =856.993 grad(E)=67.561 E(BOND)=273.740 E(ANGL)=411.669 | | E(IMPR)=83.886 E(VDW )=18.949 E(CDIH)=47.487 E(NOE )=21.262 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1617.184 E(kin)=774.006 temperature=965.297 | | Etotal =843.178 grad(E)=69.885 E(BOND)=288.112 E(ANGL)=401.036 | | E(IMPR)=61.787 E(VDW )=18.382 E(CDIH)=46.656 E(NOE )=27.206 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1647.659 E(kin)=824.606 temperature=1028.404 | | Etotal =823.053 grad(E)=66.265 E(BOND)=266.589 E(ANGL)=367.729 | | E(IMPR)=89.516 E(VDW )=16.720 E(CDIH)=62.373 E(NOE )=20.125 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1626.183 E(kin)=808.698 temperature=1008.563 | | Etotal =817.485 grad(E)=69.002 E(BOND)=264.645 E(ANGL)=390.013 | | E(IMPR)=65.092 E(VDW )=15.722 E(CDIH)=58.055 E(NOE )=23.959 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1641.335 E(kin)=782.789 temperature=976.251 | | Etotal =858.546 grad(E)=72.570 E(BOND)=334.225 E(ANGL)=342.302 | | E(IMPR)=89.881 E(VDW )=13.977 E(CDIH)=56.287 E(NOE )=21.875 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1646.351 E(kin)=780.721 temperature=973.673 | | Etotal =865.629 grad(E)=71.729 E(BOND)=306.384 E(ANGL)=344.797 | | E(IMPR)=115.186 E(VDW )=14.500 E(CDIH)=61.939 E(NOE )=22.823 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1614.208 E(kin)=798.964 temperature=996.424 | | Etotal =815.243 grad(E)=68.295 E(BOND)=257.376 E(ANGL)=408.516 | | E(IMPR)=59.198 E(VDW )=16.649 E(CDIH)=59.423 E(NOE )=14.081 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1657.193 E(kin)=789.272 temperature=984.336 | | Etotal =867.921 grad(E)=68.836 E(BOND)=274.702 E(ANGL)=413.094 | | E(IMPR)=82.764 E(VDW )=16.472 E(CDIH)=51.139 E(NOE )=29.750 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1653.630 E(kin)=779.829 temperature=972.559 | | Etotal =873.801 grad(E)=69.800 E(BOND)=298.389 E(ANGL)=374.299 | | E(IMPR)=104.449 E(VDW )=16.524 E(CDIH)=57.945 E(NOE )=22.195 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1684.660 E(kin)=817.442 temperature=1019.469 | | Etotal =867.218 grad(E)=69.251 E(BOND)=291.318 E(ANGL)=382.350 | | E(IMPR)=105.028 E(VDW )=18.182 E(CDIH)=47.708 E(NOE )=22.632 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1676.099 E(kin)=806.457 temperature=1005.769 | | Etotal =869.641 grad(E)=71.342 E(BOND)=272.857 E(ANGL)=438.043 | | E(IMPR)=67.895 E(VDW )=20.286 E(CDIH)=48.001 E(NOE )=22.559 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1678.446 E(kin)=814.700 temperature=1016.048 | | Etotal =863.747 grad(E)=70.336 E(BOND)=306.282 E(ANGL)=369.051 | | E(IMPR)=91.856 E(VDW )=22.482 E(CDIH)=54.493 E(NOE )=19.584 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1684.382 E(kin)=777.591 temperature=969.768 | | Etotal =906.792 grad(E)=72.069 E(BOND)=290.041 E(ANGL)=438.550 | | E(IMPR)=85.894 E(VDW )=21.294 E(CDIH)=52.231 E(NOE )=18.782 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1660.549 E(kin)=812.650 temperature=1013.492 | | Etotal =847.899 grad(E)=69.769 E(BOND)=283.189 E(ANGL)=381.073 | | E(IMPR)=93.548 E(VDW )=21.405 E(CDIH)=49.072 E(NOE )=19.612 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2950.244 E(kin)=806.076 temperature=1005.293 | | Etotal =2144.168 grad(E)=160.182 E(BOND)=288.062 E(ANGL)=986.967 | | E(IMPR)=775.278 E(VDW )=19.889 E(CDIH)=51.353 E(NOE )=22.618 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1888.032 E(kin)=847.603 temperature=1057.084 | | Etotal =1040.429 grad(E)=113.735 E(BOND)=319.298 E(ANGL)=399.940 | | E(IMPR)=206.469 E(VDW )=20.623 E(CDIH)=58.833 E(NOE )=35.265 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1796.679 E(kin)=818.415 temperature=1020.681 | | Etotal =978.264 grad(E)=101.919 E(BOND)=305.854 E(ANGL)=414.487 | | E(IMPR)=139.230 E(VDW )=22.047 E(CDIH)=63.128 E(NOE )=33.518 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1767.624 E(kin)=799.701 temperature=997.343 | | Etotal =967.923 grad(E)=102.869 E(BOND)=236.388 E(ANGL)=456.948 | | E(IMPR)=171.529 E(VDW )=21.692 E(CDIH)=56.714 E(NOE )=24.652 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1742.396 E(kin)=841.307 temperature=1049.232 | | Etotal =901.089 grad(E)=97.907 E(BOND)=270.747 E(ANGL)=406.913 | | E(IMPR)=128.425 E(VDW )=21.354 E(CDIH)=50.381 E(NOE )=23.270 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1741.638 E(kin)=799.052 temperature=996.533 | | Etotal =942.587 grad(E)=103.979 E(BOND)=250.848 E(ANGL)=445.888 | | E(IMPR)=149.881 E(VDW )=22.063 E(CDIH)=42.738 E(NOE )=31.170 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1716.117 E(kin)=765.715 temperature=954.958 | | Etotal =950.401 grad(E)=103.209 E(BOND)=274.428 E(ANGL)=443.382 | | E(IMPR)=122.475 E(VDW )=20.684 E(CDIH)=50.730 E(NOE )=38.702 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1685.836 E(kin)=824.580 temperature=1028.370 | | Etotal =861.256 grad(E)=95.000 E(BOND)=247.314 E(ANGL)=395.835 | | E(IMPR)=126.702 E(VDW )=20.675 E(CDIH)=48.432 E(NOE )=22.298 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1746.545 E(kin)=824.866 temperature=1028.727 | | Etotal =921.678 grad(E)=100.892 E(BOND)=288.780 E(ANGL)=435.086 | | E(IMPR)=111.922 E(VDW )=18.271 E(CDIH)=43.503 E(NOE )=24.116 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1718.370 E(kin)=808.471 temperature=1008.280 | | Etotal =909.900 grad(E)=98.290 E(BOND)=217.655 E(ANGL)=445.561 | | E(IMPR)=143.764 E(VDW )=18.855 E(CDIH)=45.060 E(NOE )=39.004 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1723.680 E(kin)=778.620 temperature=971.052 | | Etotal =945.060 grad(E)=98.921 E(BOND)=267.809 E(ANGL)=443.590 | | E(IMPR)=154.627 E(VDW )=19.993 E(CDIH)=44.447 E(NOE )=14.593 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1753.794 E(kin)=810.107 temperature=1010.321 | | Etotal =943.687 grad(E)=100.179 E(BOND)=275.378 E(ANGL)=425.244 | | E(IMPR)=149.488 E(VDW )=21.534 E(CDIH)=49.362 E(NOE )=22.682 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1747.207 E(kin)=748.590 temperature=933.600 | | Etotal =998.618 grad(E)=100.375 E(BOND)=295.103 E(ANGL)=441.387 | | E(IMPR)=147.573 E(VDW )=22.550 E(CDIH)=53.630 E(NOE )=38.375 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1751.682 E(kin)=772.636 temperature=963.589 | | Etotal =979.046 grad(E)=102.469 E(BOND)=269.469 E(ANGL)=484.556 | | E(IMPR)=134.184 E(VDW )=22.306 E(CDIH)=47.571 E(NOE )=20.961 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1744.533 E(kin)=800.574 temperature=998.432 | | Etotal =943.959 grad(E)=100.230 E(BOND)=304.403 E(ANGL)=422.195 | | E(IMPR)=123.894 E(VDW )=22.264 E(CDIH)=39.651 E(NOE )=31.552 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1724.718 E(kin)=775.579 temperature=967.259 | | Etotal =949.140 grad(E)=100.096 E(BOND)=298.715 E(ANGL)=415.821 | | E(IMPR)=130.765 E(VDW )=24.109 E(CDIH)=46.304 E(NOE )=33.426 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1749.811 E(kin)=842.417 temperature=1050.616 | | Etotal =907.393 grad(E)=95.026 E(BOND)=260.074 E(ANGL)=451.577 | | E(IMPR)=102.701 E(VDW )=25.869 E(CDIH)=42.239 E(NOE )=24.933 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1731.797 E(kin)=815.795 temperature=1017.415 | | Etotal =916.002 grad(E)=96.264 E(BOND)=328.862 E(ANGL)=397.881 | | E(IMPR)=96.427 E(VDW )=25.118 E(CDIH)=41.957 E(NOE )=25.757 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1723.645 E(kin)=744.742 temperature=928.802 | | Etotal =978.902 grad(E)=99.812 E(BOND)=310.036 E(ANGL)=443.643 | | E(IMPR)=123.626 E(VDW )=27.796 E(CDIH)=42.233 E(NOE )=31.569 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1723.682 E(kin)=806.096 temperature=1005.318 | | Etotal =917.586 grad(E)=98.007 E(BOND)=278.012 E(ANGL)=422.512 | | E(IMPR)=115.555 E(VDW )=28.031 E(CDIH)=49.440 E(NOE )=24.037 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1755.022 E(kin)=840.134 temperature=1047.768 | | Etotal =914.888 grad(E)=98.831 E(BOND)=283.413 E(ANGL)=405.101 | | E(IMPR)=132.238 E(VDW )=25.599 E(CDIH)=51.008 E(NOE )=17.529 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1700.499 E(kin)=854.063 temperature=1065.140 | | Etotal =846.436 grad(E)=96.349 E(BOND)=290.793 E(ANGL)=368.861 | | E(IMPR)=96.880 E(VDW )=22.580 E(CDIH)=47.160 E(NOE )=20.162 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1692.872 E(kin)=821.951 temperature=1025.092 | | Etotal =870.921 grad(E)=93.977 E(BOND)=270.450 E(ANGL)=397.920 | | E(IMPR)=111.293 E(VDW )=20.840 E(CDIH)=38.429 E(NOE )=31.988 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1710.146 E(kin)=793.858 temperature=990.056 | | Etotal =916.288 grad(E)=98.308 E(BOND)=252.634 E(ANGL)=437.930 | | E(IMPR)=132.763 E(VDW )=21.110 E(CDIH)=39.093 E(NOE )=32.758 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1733.905 E(kin)=804.274 temperature=1003.046 | | Etotal =929.631 grad(E)=101.623 E(BOND)=303.723 E(ANGL)=409.075 | | E(IMPR)=120.178 E(VDW )=22.279 E(CDIH)=42.737 E(NOE )=31.641 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1750.664 E(kin)=800.787 temperature=998.697 | | Etotal =949.877 grad(E)=100.899 E(BOND)=298.214 E(ANGL)=421.322 | | E(IMPR)=127.666 E(VDW )=23.554 E(CDIH)=43.692 E(NOE )=35.429 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1718.397 E(kin)=823.607 temperature=1027.157 | | Etotal =894.790 grad(E)=95.793 E(BOND)=260.162 E(ANGL)=431.012 | | E(IMPR)=106.196 E(VDW )=25.237 E(CDIH)=41.693 E(NOE )=30.490 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1708.095 E(kin)=815.392 temperature=1016.912 | | Etotal =892.703 grad(E)=91.650 E(BOND)=284.288 E(ANGL)=405.481 | | E(IMPR)=113.631 E(VDW )=26.009 E(CDIH)=44.540 E(NOE )=18.755 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1726.525 E(kin)=795.958 temperature=992.675 | | Etotal =930.567 grad(E)=99.431 E(BOND)=272.103 E(ANGL)=439.547 | | E(IMPR)=125.659 E(VDW )=26.108 E(CDIH)=39.625 E(NOE )=27.526 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1701.622 E(kin)=822.622 temperature=1025.929 | | Etotal =879.000 grad(E)=100.123 E(BOND)=262.775 E(ANGL)=404.433 | | E(IMPR)=125.506 E(VDW )=26.018 E(CDIH)=36.491 E(NOE )=23.777 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1724.515 E(kin)=789.220 temperature=984.272 | | Etotal =935.295 grad(E)=99.680 E(BOND)=294.223 E(ANGL)=418.396 | | E(IMPR)=135.324 E(VDW )=26.911 E(CDIH)=41.661 E(NOE )=18.780 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1697.512 E(kin)=794.061 temperature=990.309 | | Etotal =903.452 grad(E)=99.483 E(BOND)=284.184 E(ANGL)=434.589 | | E(IMPR)=104.730 E(VDW )=25.301 E(CDIH)=31.066 E(NOE )=23.581 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1709.602 E(kin)=799.763 temperature=997.421 | | Etotal =909.839 grad(E)=103.925 E(BOND)=277.394 E(ANGL)=430.656 | | E(IMPR)=113.913 E(VDW )=23.371 E(CDIH)=37.856 E(NOE )=26.648 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1711.980 E(kin)=801.298 temperature=999.334 | | Etotal =910.682 grad(E)=101.852 E(BOND)=266.482 E(ANGL)=438.293 | | E(IMPR)=112.950 E(VDW )=20.888 E(CDIH)=36.199 E(NOE )=35.870 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1667.004 E(kin)=782.103 temperature=975.396 | | Etotal =884.901 grad(E)=99.665 E(BOND)=311.650 E(ANGL)=412.290 | | E(IMPR)=99.755 E(VDW )=18.027 E(CDIH)=25.295 E(NOE )=17.883 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1669.949 E(kin)=799.063 temperature=996.547 | | Etotal =870.886 grad(E)=101.123 E(BOND)=272.240 E(ANGL)=411.512 | | E(IMPR)=110.487 E(VDW )=16.892 E(CDIH)=34.010 E(NOE )=25.744 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1669.198 E(kin)=849.131 temperature=1058.989 | | Etotal =820.067 grad(E)=95.571 E(BOND)=241.660 E(ANGL)=410.732 | | E(IMPR)=92.913 E(VDW )=14.963 E(CDIH)=35.022 E(NOE )=24.779 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1669.420 E(kin)=799.366 temperature=996.925 | | Etotal =870.054 grad(E)=93.964 E(BOND)=297.204 E(ANGL)=406.532 | | E(IMPR)=88.741 E(VDW )=15.112 E(CDIH)=33.187 E(NOE )=29.277 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1695.669 E(kin)=735.752 temperature=917.589 | | Etotal =959.917 grad(E)=102.998 E(BOND)=299.972 E(ANGL)=437.741 | | E(IMPR)=130.756 E(VDW )=15.279 E(CDIH)=41.449 E(NOE )=34.720 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1680.553 E(kin)=776.554 temperature=968.475 | | Etotal =903.999 grad(E)=102.824 E(BOND)=274.740 E(ANGL)=423.789 | | E(IMPR)=133.507 E(VDW )=14.876 E(CDIH)=35.442 E(NOE )=21.646 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1681.235 E(kin)=796.785 temperature=993.706 | | Etotal =884.450 grad(E)=102.105 E(BOND)=278.267 E(ANGL)=415.165 | | E(IMPR)=128.764 E(VDW )=15.948 E(CDIH)=31.173 E(NOE )=15.133 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1678.226 E(kin)=778.632 temperature=971.067 | | Etotal =899.594 grad(E)=103.277 E(BOND)=266.349 E(ANGL)=434.159 | | E(IMPR)=121.334 E(VDW )=17.547 E(CDIH)=31.125 E(NOE )=29.079 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1671.423 E(kin)=849.278 temperature=1059.172 | | Etotal =822.145 grad(E)=95.254 E(BOND)=288.837 E(ANGL)=358.896 | | E(IMPR)=101.184 E(VDW )=17.250 E(CDIH)=34.706 E(NOE )=21.274 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1709.245 E(kin)=785.506 temperature=979.640 | | Etotal =923.738 grad(E)=106.160 E(BOND)=308.514 E(ANGL)=421.386 | | E(IMPR)=111.692 E(VDW )=18.072 E(CDIH)=38.661 E(NOE )=25.414 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1694.663 E(kin)=796.016 temperature=992.747 | | Etotal =898.647 grad(E)=102.006 E(BOND)=297.343 E(ANGL)=402.759 | | E(IMPR)=113.272 E(VDW )=17.925 E(CDIH)=49.409 E(NOE )=17.938 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1728.173 E(kin)=771.917 temperature=962.692 | | Etotal =956.256 grad(E)=105.882 E(BOND)=291.282 E(ANGL)=469.803 | | E(IMPR)=110.851 E(VDW )=17.995 E(CDIH)=44.441 E(NOE )=21.884 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1752.820 E(kin)=785.993 temperature=980.247 | | Etotal =966.827 grad(E)=105.662 E(BOND)=321.294 E(ANGL)=435.264 | | E(IMPR)=122.157 E(VDW )=16.871 E(CDIH)=39.262 E(NOE )=31.979 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1724.612 E(kin)=791.062 temperature=986.568 | | Etotal =933.550 grad(E)=102.421 E(BOND)=299.316 E(ANGL)=417.060 | | E(IMPR)=115.564 E(VDW )=18.031 E(CDIH)=51.614 E(NOE )=31.964 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1757.949 E(kin)=776.587 temperature=968.517 | | Etotal =981.362 grad(E)=106.715 E(BOND)=326.195 E(ANGL)=469.075 | | E(IMPR)=95.421 E(VDW )=19.838 E(CDIH)=49.095 E(NOE )=21.737 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1714.286 E(kin)=737.290 temperature=919.508 | | Etotal =976.996 grad(E)=105.147 E(BOND)=347.776 E(ANGL)=432.638 | | E(IMPR)=114.543 E(VDW )=17.400 E(CDIH)=40.403 E(NOE )=24.237 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1721.922 E(kin)=817.222 temperature=1019.194 | | Etotal =904.701 grad(E)=101.058 E(BOND)=281.332 E(ANGL)=433.266 | | E(IMPR)=124.153 E(VDW )=15.712 E(CDIH)=31.885 E(NOE )=18.353 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1700.207 E(kin)=833.759 temperature=1039.819 | | Etotal =866.447 grad(E)=99.420 E(BOND)=281.881 E(ANGL)=399.370 | | E(IMPR)=109.619 E(VDW )=15.522 E(CDIH)=36.436 E(NOE )=23.620 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1695.258 E(kin)=816.668 temperature=1018.504 | | Etotal =878.589 grad(E)=98.879 E(BOND)=282.337 E(ANGL)=412.274 | | E(IMPR)=112.320 E(VDW )=16.170 E(CDIH)=33.444 E(NOE )=22.044 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1673.094 E(kin)=816.105 temperature=1017.801 | | Etotal =856.988 grad(E)=97.220 E(BOND)=270.522 E(ANGL)=410.572 | | E(IMPR)=107.261 E(VDW )=14.871 E(CDIH)=23.409 E(NOE )=30.354 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1701.590 E(kin)=781.397 temperature=974.515 | | Etotal =920.193 grad(E)=103.457 E(BOND)=278.877 E(ANGL)=453.863 | | E(IMPR)=122.306 E(VDW )=13.838 E(CDIH)=27.405 E(NOE )=23.904 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1690.288 E(kin)=827.487 temperature=1031.996 | | Etotal =862.801 grad(E)=96.371 E(BOND)=297.696 E(ANGL)=397.728 | | E(IMPR)=100.961 E(VDW )=13.871 E(CDIH)=29.110 E(NOE )=23.436 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1706.522 E(kin)=780.455 temperature=973.340 | | Etotal =926.068 grad(E)=100.570 E(BOND)=305.436 E(ANGL)=458.332 | | E(IMPR)=99.776 E(VDW )=13.985 E(CDIH)=34.232 E(NOE )=14.307 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1684.637 E(kin)=872.101 temperature=1087.636 | | Etotal =812.536 grad(E)=93.182 E(BOND)=277.589 E(ANGL)=389.686 | | E(IMPR)=84.957 E(VDW )=14.137 E(CDIH)=28.208 E(NOE )=17.959 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1694.143 E(kin)=811.627 temperature=1012.217 | | Etotal =882.516 grad(E)=99.237 E(BOND)=323.177 E(ANGL)=414.416 | | E(IMPR)=87.310 E(VDW )=15.005 E(CDIH)=28.349 E(NOE )=14.259 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1685.459 E(kin)=834.322 temperature=1040.520 | | Etotal =851.137 grad(E)=98.925 E(BOND)=268.953 E(ANGL)=399.987 | | E(IMPR)=117.915 E(VDW )=18.238 E(CDIH)=31.118 E(NOE )=14.926 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1706.944 E(kin)=816.826 temperature=1018.700 | | Etotal =890.118 grad(E)=101.063 E(BOND)=321.520 E(ANGL)=405.299 | | E(IMPR)=89.027 E(VDW )=19.620 E(CDIH)=42.953 E(NOE )=11.700 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1728.842 E(kin)=820.776 temperature=1023.626 | | Etotal =908.066 grad(E)=107.214 E(BOND)=300.441 E(ANGL)=429.662 | | E(IMPR)=99.910 E(VDW )=20.959 E(CDIH)=40.290 E(NOE )=16.804 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1730.621 E(kin)=831.757 temperature=1037.321 | | Etotal =898.865 grad(E)=105.202 E(BOND)=274.661 E(ANGL)=409.598 | | E(IMPR)=134.453 E(VDW )=21.902 E(CDIH)=38.573 E(NOE )=19.677 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1735.809 E(kin)=736.074 temperature=917.991 | | Etotal =999.735 grad(E)=108.453 E(BOND)=324.572 E(ANGL)=485.958 | | E(IMPR)=102.566 E(VDW )=21.699 E(CDIH)=39.254 E(NOE )=25.686 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1744.163 E(kin)=729.723 temperature=910.070 | | Etotal =1014.440 grad(E)=109.616 E(BOND)=320.719 E(ANGL)=474.797 | | E(IMPR)=133.794 E(VDW )=21.266 E(CDIH)=42.121 E(NOE )=21.743 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1712.688 E(kin)=802.642 temperature=1001.011 | | Etotal =910.046 grad(E)=102.003 E(BOND)=251.499 E(ANGL)=449.002 | | E(IMPR)=134.204 E(VDW )=21.416 E(CDIH)=36.007 E(NOE )=17.919 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1702.076 E(kin)=842.437 temperature=1050.641 | | Etotal =859.639 grad(E)=102.906 E(BOND)=287.141 E(ANGL)=406.130 | | E(IMPR)=99.735 E(VDW )=21.944 E(CDIH)=30.620 E(NOE )=14.069 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1711.653 E(kin)=781.315 temperature=974.412 | | Etotal =930.339 grad(E)=103.281 E(BOND)=325.491 E(ANGL)=422.875 | | E(IMPR)=113.401 E(VDW )=22.069 E(CDIH)=30.606 E(NOE )=15.898 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1697.716 E(kin)=841.728 temperature=1049.756 | | Etotal =855.989 grad(E)=97.995 E(BOND)=295.559 E(ANGL)=396.274 | | E(IMPR)=100.202 E(VDW )=20.791 E(CDIH)=31.747 E(NOE )=11.415 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1693.909 E(kin)=839.845 temperature=1047.408 | | Etotal =854.064 grad(E)=93.341 E(BOND)=237.679 E(ANGL)=458.731 | | E(IMPR)=88.534 E(VDW )=18.981 E(CDIH)=32.745 E(NOE )=17.394 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1728.414 E(kin)=761.136 temperature=949.247 | | Etotal =967.278 grad(E)=101.757 E(BOND)=340.477 E(ANGL)=422.985 | | E(IMPR)=121.520 E(VDW )=18.446 E(CDIH)=40.014 E(NOE )=23.837 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1732.312 E(kin)=803.316 temperature=1001.851 | | Etotal =928.996 grad(E)=101.033 E(BOND)=286.634 E(ANGL)=431.562 | | E(IMPR)=124.901 E(VDW )=16.410 E(CDIH)=46.652 E(NOE )=22.837 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1662.233 E(kin)=803.956 temperature=1002.649 | | Etotal =858.277 grad(E)=93.444 E(BOND)=302.777 E(ANGL)=388.599 | | E(IMPR)=104.533 E(VDW )=15.504 E(CDIH)=36.789 E(NOE )=10.076 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1683.507 E(kin)=839.853 temperature=1047.419 | | Etotal =843.654 grad(E)=94.837 E(BOND)=282.396 E(ANGL)=405.082 | | E(IMPR)=83.921 E(VDW )=16.038 E(CDIH)=39.328 E(NOE )=16.889 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1710.699 E(kin)=757.651 temperature=944.900 | | Etotal =953.048 grad(E)=101.637 E(BOND)=339.382 E(ANGL)=435.343 | | E(IMPR)=109.617 E(VDW )=16.259 E(CDIH)=39.755 E(NOE )=12.691 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1702.650 E(kin)=797.677 temperature=994.819 | | Etotal =904.972 grad(E)=99.538 E(BOND)=287.535 E(ANGL)=451.801 | | E(IMPR)=83.257 E(VDW )=15.566 E(CDIH)=45.002 E(NOE )=21.812 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1700.001 E(kin)=832.851 temperature=1038.686 | | Etotal =867.150 grad(E)=94.948 E(BOND)=318.227 E(ANGL)=373.580 | | E(IMPR)=87.582 E(VDW )=15.965 E(CDIH)=44.189 E(NOE )=27.608 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1667.869 E(kin)=872.961 temperature=1088.708 | | Etotal =794.908 grad(E)=91.176 E(BOND)=250.383 E(ANGL)=379.860 | | E(IMPR)=96.964 E(VDW )=16.737 E(CDIH)=33.813 E(NOE )=17.151 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1666.447 E(kin)=824.922 temperature=1028.797 | | Etotal =841.526 grad(E)=89.866 E(BOND)=288.982 E(ANGL)=397.743 | | E(IMPR)=87.467 E(VDW )=15.993 E(CDIH)=40.313 E(NOE )=11.028 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1691.501 E(kin)=815.308 temperature=1016.807 | | Etotal =876.192 grad(E)=95.766 E(BOND)=267.840 E(ANGL)=411.348 | | E(IMPR)=108.699 E(VDW )=15.301 E(CDIH)=43.851 E(NOE )=29.153 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1703.057 E(kin)=795.703 temperature=992.357 | | Etotal =907.354 grad(E)=95.229 E(BOND)=252.432 E(ANGL)=456.588 | | E(IMPR)=105.555 E(VDW )=15.917 E(CDIH)=45.313 E(NOE )=31.549 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1713.490 E(kin)=816.597 temperature=1018.414 | | Etotal =896.893 grad(E)=95.823 E(BOND)=303.199 E(ANGL)=415.465 | | E(IMPR)=102.655 E(VDW )=14.048 E(CDIH)=45.955 E(NOE )=15.571 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1706.057 E(kin)=813.604 temperature=1014.682 | | Etotal =892.453 grad(E)=99.261 E(BOND)=258.955 E(ANGL)=451.805 | | E(IMPR)=93.460 E(VDW )=13.085 E(CDIH)=45.514 E(NOE )=29.634 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1709.844 E(kin)=859.320 temperature=1071.697 | | Etotal =850.524 grad(E)=95.978 E(BOND)=293.145 E(ANGL)=388.680 | | E(IMPR)=97.625 E(VDW )=12.829 E(CDIH)=43.202 E(NOE )=15.042 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1728.651 E(kin)=792.844 temperature=988.792 | | Etotal =935.807 grad(E)=99.885 E(BOND)=324.801 E(ANGL)=414.085 | | E(IMPR)=116.949 E(VDW )=13.114 E(CDIH)=51.352 E(NOE )=15.506 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1717.477 E(kin)=800.275 temperature=998.059 | | Etotal =917.202 grad(E)=97.779 E(BOND)=308.053 E(ANGL)=417.904 | | E(IMPR)=112.099 E(VDW )=13.698 E(CDIH)=44.849 E(NOE )=20.599 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1725.305 E(kin)=798.023 temperature=995.250 | | Etotal =927.282 grad(E)=99.223 E(BOND)=301.160 E(ANGL)=431.109 | | E(IMPR)=117.794 E(VDW )=13.727 E(CDIH)=43.909 E(NOE )=19.584 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1719.154 E(kin)=786.724 temperature=981.159 | | Etotal =932.430 grad(E)=102.208 E(BOND)=319.462 E(ANGL)=430.635 | | E(IMPR)=118.554 E(VDW )=13.387 E(CDIH)=35.544 E(NOE )=14.848 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1698.302 E(kin)=814.874 temperature=1016.265 | | Etotal =883.428 grad(E)=99.035 E(BOND)=290.141 E(ANGL)=412.755 | | E(IMPR)=111.332 E(VDW )=12.671 E(CDIH)=35.400 E(NOE )=21.128 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1702.223 E(kin)=854.917 temperature=1066.205 | | Etotal =847.306 grad(E)=96.767 E(BOND)=303.919 E(ANGL)=387.954 | | E(IMPR)=99.288 E(VDW )=13.280 E(CDIH)=33.142 E(NOE )=9.722 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1694.643 E(kin)=783.934 temperature=977.679 | | Etotal =910.709 grad(E)=100.555 E(BOND)=296.803 E(ANGL)=439.138 | | E(IMPR)=114.511 E(VDW )=14.000 E(CDIH)=31.108 E(NOE )=15.150 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1697.778 E(kin)=814.400 temperature=1015.674 | | Etotal =883.379 grad(E)=96.331 E(BOND)=273.395 E(ANGL)=425.660 | | E(IMPR)=117.742 E(VDW )=14.294 E(CDIH)=37.378 E(NOE )=14.910 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1679.825 E(kin)=784.605 temperature=978.517 | | Etotal =895.220 grad(E)=100.490 E(BOND)=303.577 E(ANGL)=401.318 | | E(IMPR)=127.807 E(VDW )=13.931 E(CDIH)=29.477 E(NOE )=19.110 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1696.040 E(kin)=810.066 temperature=1010.269 | | Etotal =885.974 grad(E)=101.582 E(BOND)=248.213 E(ANGL)=451.232 | | E(IMPR)=121.693 E(VDW )=13.662 E(CDIH)=31.181 E(NOE )=19.993 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1692.555 E(kin)=796.714 temperature=993.618 | | Etotal =895.841 grad(E)=100.276 E(BOND)=302.555 E(ANGL)=414.998 | | E(IMPR)=111.996 E(VDW )=16.023 E(CDIH)=34.572 E(NOE )=15.698 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1706.796 E(kin)=840.503 temperature=1048.228 | | Etotal =866.293 grad(E)=96.133 E(BOND)=288.798 E(ANGL)=393.422 | | E(IMPR)=103.509 E(VDW )=15.401 E(CDIH)=31.900 E(NOE )=33.264 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1696.698 E(kin)=816.638 temperature=1018.466 | | Etotal =880.060 grad(E)=97.965 E(BOND)=275.048 E(ANGL)=439.811 | | E(IMPR)=95.071 E(VDW )=14.558 E(CDIH)=38.921 E(NOE )=16.651 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1681.838 E(kin)=806.794 temperature=1006.189 | | Etotal =875.044 grad(E)=93.428 E(BOND)=265.243 E(ANGL)=433.326 | | E(IMPR)=103.847 E(VDW )=15.219 E(CDIH)=39.341 E(NOE )=18.068 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1693.594 E(kin)=804.902 temperature=1003.830 | | Etotal =888.692 grad(E)=96.493 E(BOND)=298.987 E(ANGL)=419.645 | | E(IMPR)=107.153 E(VDW )=15.478 E(CDIH)=37.721 E(NOE )=9.707 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1692.190 E(kin)=810.869 temperature=1011.271 | | Etotal =881.320 grad(E)=95.864 E(BOND)=304.367 E(ANGL)=410.133 | | E(IMPR)=98.746 E(VDW )=15.647 E(CDIH)=40.183 E(NOE )=12.245 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1709.399 E(kin)=825.951 temperature=1030.080 | | Etotal =883.448 grad(E)=100.205 E(BOND)=271.107 E(ANGL)=412.657 | | E(IMPR)=123.329 E(VDW )=14.118 E(CDIH)=43.407 E(NOE )=18.831 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1689.079 E(kin)=804.118 temperature=1002.851 | | Etotal =884.961 grad(E)=97.668 E(BOND)=297.044 E(ANGL)=403.856 | | E(IMPR)=112.773 E(VDW )=15.451 E(CDIH)=42.226 E(NOE )=13.611 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1706.629 E(kin)=773.717 temperature=964.937 | | Etotal =932.912 grad(E)=97.255 E(BOND)=308.628 E(ANGL)=460.761 | | E(IMPR)=96.536 E(VDW )=14.946 E(CDIH)=41.838 E(NOE )=10.202 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1712.949 E(kin)=789.672 temperature=984.835 | | Etotal =923.277 grad(E)=102.823 E(BOND)=305.837 E(ANGL)=422.372 | | E(IMPR)=122.488 E(VDW )=14.763 E(CDIH)=34.767 E(NOE )=23.050 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1719.363 E(kin)=830.531 temperature=1035.792 | | Etotal =888.832 grad(E)=99.701 E(BOND)=292.313 E(ANGL)=404.348 | | E(IMPR)=124.494 E(VDW )=15.230 E(CDIH)=32.514 E(NOE )=19.933 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1716.226 E(kin)=769.114 temperature=959.197 | | Etotal =947.112 grad(E)=105.955 E(BOND)=271.520 E(ANGL)=467.547 | | E(IMPR)=140.635 E(VDW )=16.350 E(CDIH)=34.365 E(NOE )=16.694 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1732.425 E(kin)=841.817 temperature=1049.868 | | Etotal =890.608 grad(E)=101.020 E(BOND)=288.544 E(ANGL)=397.391 | | E(IMPR)=124.212 E(VDW )=16.156 E(CDIH)=38.860 E(NOE )=25.444 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1737.333 E(kin)=797.343 temperature=994.402 | | Etotal =939.990 grad(E)=106.850 E(BOND)=283.124 E(ANGL)=462.304 | | E(IMPR)=125.630 E(VDW )=13.982 E(CDIH)=31.695 E(NOE )=23.256 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1699.118 E(kin)=796.393 temperature=993.217 | | Etotal =902.725 grad(E)=102.756 E(BOND)=268.928 E(ANGL)=436.132 | | E(IMPR)=122.643 E(VDW )=12.853 E(CDIH)=34.429 E(NOE )=27.740 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1716.614 E(kin)=789.160 temperature=984.196 | | Etotal =927.454 grad(E)=101.907 E(BOND)=310.151 E(ANGL)=431.749 | | E(IMPR)=110.006 E(VDW )=13.743 E(CDIH)=42.602 E(NOE )=19.203 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1707.044 E(kin)=778.959 temperature=971.474 | | Etotal =928.085 grad(E)=104.924 E(BOND)=279.384 E(ANGL)=437.521 | | E(IMPR)=131.403 E(VDW )=13.551 E(CDIH)=41.853 E(NOE )=24.375 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1704.491 E(kin)=800.111 temperature=997.854 | | Etotal =904.380 grad(E)=95.158 E(BOND)=276.343 E(ANGL)=447.563 | | E(IMPR)=113.107 E(VDW )=14.955 E(CDIH)=33.221 E(NOE )=19.191 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1728.555 E(kin)=767.672 temperature=957.398 | | Etotal =960.884 grad(E)=100.271 E(BOND)=303.511 E(ANGL)=441.691 | | E(IMPR)=137.398 E(VDW )=16.654 E(CDIH)=39.410 E(NOE )=22.219 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1737.202 E(kin)=826.834 temperature=1031.182 | | Etotal =910.368 grad(E)=97.188 E(BOND)=314.392 E(ANGL)=389.966 | | E(IMPR)=108.085 E(VDW )=17.318 E(CDIH)=47.200 E(NOE )=33.408 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1703.235 E(kin)=840.482 temperature=1048.202 | | Etotal =862.753 grad(E)=96.809 E(BOND)=276.953 E(ANGL)=408.739 | | E(IMPR)=97.362 E(VDW )=19.489 E(CDIH)=44.171 E(NOE )=16.039 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1726.615 E(kin)=810.668 temperature=1011.020 | | Etotal =915.947 grad(E)=96.660 E(BOND)=283.854 E(ANGL)=420.901 | | E(IMPR)=128.475 E(VDW )=20.597 E(CDIH)=43.681 E(NOE )=18.439 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1732.242 E(kin)=824.089 temperature=1027.758 | | Etotal =908.153 grad(E)=98.680 E(BOND)=287.769 E(ANGL)=435.234 | | E(IMPR)=93.781 E(VDW )=21.249 E(CDIH)=51.138 E(NOE )=18.982 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1734.252 E(kin)=791.994 temperature=987.732 | | Etotal =942.257 grad(E)=100.716 E(BOND)=296.558 E(ANGL)=438.543 | | E(IMPR)=122.973 E(VDW )=19.613 E(CDIH)=42.755 E(NOE )=21.816 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1753.865 E(kin)=822.553 temperature=1025.842 | | Etotal =931.312 grad(E)=101.854 E(BOND)=310.306 E(ANGL)=449.898 | | E(IMPR)=92.407 E(VDW )=19.008 E(CDIH)=35.540 E(NOE )=24.152 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1733.779 E(kin)=768.150 temperature=957.995 | | Etotal =965.628 grad(E)=106.680 E(BOND)=343.311 E(ANGL)=428.931 | | E(IMPR)=113.968 E(VDW )=17.585 E(CDIH)=35.229 E(NOE )=26.604 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1713.706 E(kin)=799.283 temperature=996.821 | | Etotal =914.423 grad(E)=100.723 E(BOND)=314.616 E(ANGL)=426.563 | | E(IMPR)=96.595 E(VDW )=16.714 E(CDIH)=40.553 E(NOE )=19.383 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1721.995 E(kin)=766.348 temperature=955.746 | | Etotal =955.648 grad(E)=104.200 E(BOND)=282.310 E(ANGL)=478.170 | | E(IMPR)=124.571 E(VDW )=16.400 E(CDIH)=39.407 E(NOE )=14.788 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1719.745 E(kin)=797.462 temperature=994.551 | | Etotal =922.283 grad(E)=106.843 E(BOND)=287.004 E(ANGL)=427.564 | | E(IMPR)=134.276 E(VDW )=15.560 E(CDIH)=40.829 E(NOE )=17.050 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1694.933 E(kin)=806.900 temperature=1006.321 | | Etotal =888.033 grad(E)=97.285 E(BOND)=306.106 E(ANGL)=427.496 | | E(IMPR)=96.196 E(VDW )=14.510 E(CDIH)=35.216 E(NOE )=8.508 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1712.593 E(kin)=809.084 temperature=1009.045 | | Etotal =903.509 grad(E)=99.641 E(BOND)=274.823 E(ANGL)=458.393 | | E(IMPR)=105.977 E(VDW )=14.439 E(CDIH)=33.744 E(NOE )=16.133 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1716.696 E(kin)=810.463 temperature=1010.764 | | Etotal =906.233 grad(E)=103.379 E(BOND)=272.068 E(ANGL)=448.859 | | E(IMPR)=112.334 E(VDW )=13.976 E(CDIH)=31.696 E(NOE )=27.301 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1711.595 E(kin)=838.799 temperature=1046.103 | | Etotal =872.797 grad(E)=97.983 E(BOND)=320.588 E(ANGL)=414.850 | | E(IMPR)=74.274 E(VDW )=14.149 E(CDIH)=35.675 E(NOE )=13.260 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1707.984 E(kin)=819.980 temperature=1022.633 | | Etotal =888.005 grad(E)=96.311 E(BOND)=309.415 E(ANGL)=406.893 | | E(IMPR)=93.434 E(VDW )=14.266 E(CDIH)=41.064 E(NOE )=22.934 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1725.658 E(kin)=800.382 temperature=998.192 | | Etotal =925.277 grad(E)=105.022 E(BOND)=315.923 E(ANGL)=409.605 | | E(IMPR)=135.488 E(VDW )=15.204 E(CDIH)=36.836 E(NOE )=12.221 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1719.799 E(kin)=816.603 temperature=1018.422 | | Etotal =903.196 grad(E)=96.771 E(BOND)=313.627 E(ANGL)=386.269 | | E(IMPR)=124.973 E(VDW )=14.713 E(CDIH)=39.388 E(NOE )=24.226 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1707.980 E(kin)=810.762 temperature=1011.138 | | Etotal =897.218 grad(E)=99.157 E(BOND)=319.083 E(ANGL)=389.270 | | E(IMPR)=126.248 E(VDW )=15.181 E(CDIH)=35.918 E(NOE )=11.517 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1712.663 E(kin)=825.279 temperature=1029.242 | | Etotal =887.384 grad(E)=100.698 E(BOND)=329.839 E(ANGL)=399.420 | | E(IMPR)=87.832 E(VDW )=16.212 E(CDIH)=36.536 E(NOE )=17.547 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1727.184 E(kin)=854.258 temperature=1065.383 | | Etotal =872.926 grad(E)=100.568 E(BOND)=289.368 E(ANGL)=386.018 | | E(IMPR)=123.265 E(VDW )=19.768 E(CDIH)=33.913 E(NOE )=20.595 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1716.883 E(kin)=811.626 temperature=1012.215 | | Etotal =905.257 grad(E)=102.858 E(BOND)=312.550 E(ANGL)=382.856 | | E(IMPR)=141.976 E(VDW )=22.073 E(CDIH)=32.310 E(NOE )=13.493 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3005.862 E(kin)=793.197 temperature=989.231 | | Etotal =2212.665 grad(E)=121.050 E(BOND)=313.838 E(ANGL)=423.768 | | E(IMPR)=123.278 E(VDW )=17.996 E(CDIH)=1315.779 E(NOE )=18.006 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1639.088 E(kin)=797.766 temperature=994.930 | | Etotal =841.322 grad(E)=76.410 E(BOND)=209.402 E(ANGL)=401.064 | | E(IMPR)=97.473 E(VDW )=13.356 E(CDIH)=54.112 E(NOE )=65.917 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04729 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1643.669 E(kin)=797.766 temperature=994.930 | | Etotal =845.902 grad(E)=76.409 E(BOND)=209.402 E(ANGL)=401.064 | | E(IMPR)=97.473 E(VDW )=17.936 E(CDIH)=54.112 E(NOE )=65.917 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1536.553 E(kin)=754.955 temperature=941.538 | | Etotal =781.599 grad(E)=75.331 E(BOND)=168.832 E(ANGL)=356.884 | | E(IMPR)=80.687 E(VDW )=24.203 E(CDIH)=60.757 E(NOE )=90.234 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04615 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1545.078 E(kin)=754.955 temperature=941.538 | | Etotal =790.123 grad(E)=75.333 E(BOND)=168.832 E(ANGL)=356.884 | | E(IMPR)=80.687 E(VDW )=32.728 E(CDIH)=60.757 E(NOE )=90.234 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1487.734 E(kin)=687.413 temperature=857.303 | | Etotal =800.321 grad(E)=78.105 E(BOND)=226.113 E(ANGL)=356.600 | | E(IMPR)=87.821 E(VDW )=42.849 E(CDIH)=39.293 E(NOE )=47.645 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00859 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1503.530 E(kin)=687.413 temperature=857.303 | | Etotal =816.117 grad(E)=78.103 E(BOND)=226.113 E(ANGL)=356.600 | | E(IMPR)=87.821 E(VDW )=58.645 E(CDIH)=39.293 E(NOE )=47.645 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1369.524 E(kin)=625.483 temperature=780.068 | | Etotal =744.041 grad(E)=80.888 E(BOND)=200.127 E(ANGL)=349.567 | | E(IMPR)=78.155 E(VDW )=18.171 E(CDIH)=25.348 E(NOE )=72.673 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975085 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1375.409 E(kin)=625.483 temperature=780.068 | | Etotal =749.926 grad(E)=80.893 E(BOND)=200.127 E(ANGL)=349.567 | | E(IMPR)=78.155 E(VDW )=24.056 E(CDIH)=25.348 E(NOE )=72.673 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1289.779 E(kin)=603.824 temperature=753.056 | | Etotal =685.955 grad(E)=76.760 E(BOND)=171.213 E(ANGL)=324.574 | | E(IMPR)=76.880 E(VDW )=27.526 E(CDIH)=32.866 E(NOE )=52.896 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00407 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1298.444 E(kin)=603.824 temperature=753.056 | | Etotal =694.620 grad(E)=76.764 E(BOND)=171.213 E(ANGL)=324.574 | | E(IMPR)=76.880 E(VDW )=36.191 E(CDIH)=32.866 E(NOE )=52.896 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1275.913 E(kin)=571.656 temperature=712.938 | | Etotal =704.257 grad(E)=75.612 E(BOND)=211.871 E(ANGL)=288.975 | | E(IMPR)=70.214 E(VDW )=36.735 E(CDIH)=18.554 E(NOE )=77.909 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01848 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1287.946 E(kin)=571.656 temperature=712.938 | | Etotal =716.290 grad(E)=75.621 E(BOND)=211.871 E(ANGL)=288.975 | | E(IMPR)=70.214 E(VDW )=48.767 E(CDIH)=18.554 E(NOE )=77.909 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1108.152 E(kin)=512.290 temperature=638.900 | | Etotal =595.862 grad(E)=68.052 E(BOND)=165.129 E(ANGL)=278.763 | | E(IMPR)=56.691 E(VDW )=29.186 E(CDIH)=25.193 E(NOE )=40.900 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982923 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1116.935 E(kin)=512.290 temperature=638.900 | | Etotal =604.645 grad(E)=68.059 E(BOND)=165.129 E(ANGL)=278.763 | | E(IMPR)=56.691 E(VDW )=37.969 E(CDIH)=25.193 E(NOE )=40.900 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1068.310 E(kin)=498.231 temperature=621.366 | | Etotal =570.079 grad(E)=71.387 E(BOND)=137.472 E(ANGL)=265.737 | | E(IMPR)=57.986 E(VDW )=24.341 E(CDIH)=14.090 E(NOE )=70.454 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03561 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1074.641 E(kin)=498.231 temperature=621.366 | | Etotal =576.410 grad(E)=71.396 E(BOND)=137.472 E(ANGL)=265.737 | | E(IMPR)=57.986 E(VDW )=30.671 E(CDIH)=14.090 E(NOE )=70.454 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=977.069 E(kin)=448.515 temperature=559.363 | | Etotal =528.554 grad(E)=67.522 E(BOND)=154.468 E(ANGL)=221.087 | | E(IMPR)=49.421 E(VDW )=35.945 E(CDIH)=25.674 E(NOE )=41.958 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01702 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=986.976 E(kin)=448.515 temperature=559.363 | | Etotal =538.461 grad(E)=67.539 E(BOND)=154.468 E(ANGL)=221.087 | | E(IMPR)=49.421 E(VDW )=45.852 E(CDIH)=25.674 E(NOE )=41.958 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=904.745 E(kin)=401.476 temperature=500.699 | | Etotal =503.268 grad(E)=65.363 E(BOND)=139.610 E(ANGL)=201.017 | | E(IMPR)=58.918 E(VDW )=29.755 E(CDIH)=22.082 E(NOE )=51.886 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00140 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=911.437 E(kin)=401.476 temperature=500.699 | | Etotal =509.961 grad(E)=65.378 E(BOND)=139.610 E(ANGL)=201.017 | | E(IMPR)=58.918 E(VDW )=36.447 E(CDIH)=22.082 E(NOE )=51.886 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=816.545 E(kin)=383.813 temperature=478.670 | | Etotal =432.732 grad(E)=62.801 E(BOND)=117.151 E(ANGL)=172.998 | | E(IMPR)=47.549 E(VDW )=23.049 E(CDIH)=15.555 E(NOE )=56.430 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06371 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=820.664 E(kin)=383.813 temperature=478.670 | | Etotal =436.851 grad(E)=62.809 E(BOND)=117.151 E(ANGL)=172.998 | | E(IMPR)=47.549 E(VDW )=27.167 E(CDIH)=15.555 E(NOE )=56.430 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=747.065 E(kin)=336.155 temperature=419.234 | | Etotal =410.910 grad(E)=60.118 E(BOND)=93.116 E(ANGL)=168.919 | | E(IMPR)=50.541 E(VDW )=23.104 E(CDIH)=13.526 E(NOE )=61.703 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04808 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=750.429 E(kin)=336.155 temperature=419.234 | | Etotal =414.274 grad(E)=60.140 E(BOND)=93.116 E(ANGL)=168.919 | | E(IMPR)=50.541 E(VDW )=26.468 E(CDIH)=13.526 E(NOE )=61.703 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=679.026 E(kin)=279.156 temperature=348.148 | | Etotal =399.870 grad(E)=59.394 E(BOND)=97.917 E(ANGL)=166.314 | | E(IMPR)=43.686 E(VDW )=24.130 E(CDIH)=13.013 E(NOE )=54.811 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994709 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=683.116 E(kin)=279.156 temperature=348.148 | | Etotal =403.960 grad(E)=59.414 E(BOND)=97.917 E(ANGL)=166.314 | | E(IMPR)=43.686 E(VDW )=28.220 E(CDIH)=13.013 E(NOE )=54.811 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=588.085 E(kin)=241.598 temperature=301.308 | | Etotal =346.487 grad(E)=54.026 E(BOND)=84.529 E(ANGL)=129.980 | | E(IMPR)=34.665 E(VDW )=22.288 E(CDIH)=17.348 E(NOE )=57.676 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00436 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=590.726 E(kin)=241.598 temperature=301.308 | | Etotal =349.128 grad(E)=54.049 E(BOND)=84.529 E(ANGL)=129.980 | | E(IMPR)=34.665 E(VDW )=24.930 E(CDIH)=17.348 E(NOE )=57.676 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=511.816 E(kin)=194.921 temperature=243.094 | | Etotal =316.895 grad(E)=51.122 E(BOND)=75.384 E(ANGL)=116.585 | | E(IMPR)=30.134 E(VDW )=14.057 E(CDIH)=17.686 E(NOE )=63.049 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972377 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=511.354 E(kin)=194.921 temperature=243.094 | | Etotal =316.434 grad(E)=51.121 E(BOND)=75.384 E(ANGL)=116.585 | | E(IMPR)=30.134 E(VDW )=13.595 E(CDIH)=17.686 E(NOE )=63.049 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=431.854 E(kin)=168.344 temperature=209.949 | | Etotal =263.510 grad(E)=45.262 E(BOND)=64.646 E(ANGL)=91.162 | | E(IMPR)=21.962 E(VDW )=10.828 E(CDIH)=11.800 E(NOE )=63.112 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04975 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=430.991 E(kin)=168.344 temperature=209.949 | | Etotal =262.647 grad(E)=45.266 E(BOND)=64.646 E(ANGL)=91.162 | | E(IMPR)=21.962 E(VDW )=9.964 E(CDIH)=11.800 E(NOE )=63.112 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=342.705 E(kin)=109.709 temperature=136.823 | | Etotal =232.997 grad(E)=40.141 E(BOND)=53.501 E(ANGL)=80.756 | | E(IMPR)=17.793 E(VDW )=12.368 E(CDIH)=13.508 E(NOE )=55.071 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.912151 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.110 E(kin)=109.709 temperature=136.823 | | Etotal =232.401 grad(E)=40.115 E(BOND)=53.501 E(ANGL)=80.756 | | E(IMPR)=17.793 E(VDW )=11.773 E(CDIH)=13.508 E(NOE )=55.071 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.242 E(kin)=86.587 temperature=107.987 | | Etotal =173.655 grad(E)=32.010 E(BOND)=31.220 E(ANGL)=53.268 | | E(IMPR)=12.967 E(VDW )=3.200 E(CDIH)=10.814 E(NOE )=62.186 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07987 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =133.231 grad(E)=3.177 E(BOND)=5.247 E(ANGL)=21.880 | | E(IMPR)=4.445 E(VDW )=29.127 E(CDIH)=9.967 E(NOE )=62.565 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =127.804 grad(E)=1.970 E(BOND)=4.833 E(ANGL)=21.351 | | E(IMPR)=3.448 E(VDW )=25.450 E(CDIH)=9.455 E(NOE )=63.268 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =125.829 grad(E)=1.265 E(BOND)=4.855 E(ANGL)=21.223 | | E(IMPR)=2.947 E(VDW )=24.006 E(CDIH)=9.093 E(NOE )=63.706 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =124.581 grad(E)=1.875 E(BOND)=4.928 E(ANGL)=20.805 | | E(IMPR)=3.066 E(VDW )=23.250 E(CDIH)=9.532 E(NOE )=62.999 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0001 ----------------------- | Etotal =122.995 grad(E)=1.436 E(BOND)=4.678 E(ANGL)=19.592 | | E(IMPR)=3.137 E(VDW )=22.488 E(CDIH)=10.299 E(NOE )=62.801 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =121.569 grad(E)=1.028 E(BOND)=4.593 E(ANGL)=19.414 | | E(IMPR)=3.052 E(VDW )=21.853 E(CDIH)=10.153 E(NOE )=62.504 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =120.351 grad(E)=1.247 E(BOND)=4.258 E(ANGL)=19.816 | | E(IMPR)=2.950 E(VDW )=20.345 E(CDIH)=10.365 E(NOE )=62.618 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =119.107 grad(E)=1.013 E(BOND)=4.000 E(ANGL)=19.801 | | E(IMPR)=2.961 E(VDW )=18.991 E(CDIH)=10.827 E(NOE )=62.526 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =118.260 grad(E)=1.011 E(BOND)=3.824 E(ANGL)=19.711 | | E(IMPR)=2.876 E(VDW )=19.387 E(CDIH)=10.790 E(NOE )=61.671 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =117.322 grad(E)=1.030 E(BOND)=3.988 E(ANGL)=19.658 | | E(IMPR)=2.875 E(VDW )=19.042 E(CDIH)=11.030 E(NOE )=60.730 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =116.725 grad(E)=0.846 E(BOND)=3.864 E(ANGL)=19.730 | | E(IMPR)=2.835 E(VDW )=18.724 E(CDIH)=11.203 E(NOE )=60.368 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =116.211 grad(E)=0.555 E(BOND)=3.838 E(ANGL)=19.970 | | E(IMPR)=2.838 E(VDW )=18.445 E(CDIH)=10.948 E(NOE )=60.172 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =115.884 grad(E)=0.593 E(BOND)=3.826 E(ANGL)=19.812 | | E(IMPR)=2.889 E(VDW )=18.456 E(CDIH)=10.992 E(NOE )=59.909 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =115.534 grad(E)=0.649 E(BOND)=3.819 E(ANGL)=19.363 | | E(IMPR)=2.838 E(VDW )=18.413 E(CDIH)=11.043 E(NOE )=60.059 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =115.304 grad(E)=0.452 E(BOND)=3.712 E(ANGL)=19.030 | | E(IMPR)=2.873 E(VDW )=18.627 E(CDIH)=10.926 E(NOE )=60.134 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =115.099 grad(E)=0.364 E(BOND)=3.778 E(ANGL)=19.028 | | E(IMPR)=2.885 E(VDW )=18.391 E(CDIH)=10.837 E(NOE )=60.180 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =114.981 grad(E)=0.337 E(BOND)=3.784 E(ANGL)=19.119 | | E(IMPR)=2.882 E(VDW )=18.313 E(CDIH)=10.740 E(NOE )=60.142 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =114.873 grad(E)=0.333 E(BOND)=3.840 E(ANGL)=19.276 | | E(IMPR)=2.877 E(VDW )=18.082 E(CDIH)=10.663 E(NOE )=60.135 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =114.748 grad(E)=0.423 E(BOND)=3.866 E(ANGL)=19.365 | | E(IMPR)=2.923 E(VDW )=17.985 E(CDIH)=10.715 E(NOE )=59.894 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =114.572 grad(E)=0.408 E(BOND)=3.836 E(ANGL)=19.602 | | E(IMPR)=2.992 E(VDW )=17.726 E(CDIH)=10.684 E(NOE )=59.732 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =114.403 grad(E)=0.467 E(BOND)=3.921 E(ANGL)=19.681 | | E(IMPR)=2.966 E(VDW )=17.536 E(CDIH)=10.626 E(NOE )=59.674 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =114.196 grad(E)=0.416 E(BOND)=3.930 E(ANGL)=19.731 | | E(IMPR)=3.052 E(VDW )=17.396 E(CDIH)=10.875 E(NOE )=59.211 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =113.988 grad(E)=0.568 E(BOND)=3.818 E(ANGL)=19.355 | | E(IMPR)=3.060 E(VDW )=17.415 E(CDIH)=11.036 E(NOE )=59.305 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =113.735 grad(E)=0.569 E(BOND)=3.714 E(ANGL)=19.246 | | E(IMPR)=3.018 E(VDW )=17.324 E(CDIH)=11.049 E(NOE )=59.385 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =113.495 grad(E)=0.566 E(BOND)=3.711 E(ANGL)=19.233 | | E(IMPR)=3.043 E(VDW )=17.284 E(CDIH)=10.970 E(NOE )=59.256 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =113.273 grad(E)=0.395 E(BOND)=3.722 E(ANGL)=19.244 | | E(IMPR)=3.008 E(VDW )=17.187 E(CDIH)=10.964 E(NOE )=59.147 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =113.119 grad(E)=0.391 E(BOND)=3.705 E(ANGL)=19.281 | | E(IMPR)=3.002 E(VDW )=17.088 E(CDIH)=10.952 E(NOE )=59.089 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =113.026 grad(E)=0.291 E(BOND)=3.721 E(ANGL)=19.310 | | E(IMPR)=2.994 E(VDW )=17.026 E(CDIH)=11.147 E(NOE )=58.829 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =112.941 grad(E)=0.336 E(BOND)=3.792 E(ANGL)=19.310 | | E(IMPR)=3.015 E(VDW )=17.022 E(CDIH)=11.274 E(NOE )=58.529 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =112.868 grad(E)=0.256 E(BOND)=3.804 E(ANGL)=19.304 | | E(IMPR)=2.991 E(VDW )=17.035 E(CDIH)=11.260 E(NOE )=58.474 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =112.747 grad(E)=0.365 E(BOND)=3.786 E(ANGL)=19.231 | | E(IMPR)=2.983 E(VDW )=17.285 E(CDIH)=11.271 E(NOE )=58.192 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =112.632 grad(E)=0.314 E(BOND)=3.887 E(ANGL)=19.215 | | E(IMPR)=2.999 E(VDW )=17.245 E(CDIH)=11.633 E(NOE )=57.653 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =112.532 grad(E)=0.360 E(BOND)=3.785 E(ANGL)=19.304 | | E(IMPR)=3.012 E(VDW )=17.239 E(CDIH)=11.792 E(NOE )=57.399 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =112.428 grad(E)=0.358 E(BOND)=3.736 E(ANGL)=19.315 | | E(IMPR)=2.994 E(VDW )=17.108 E(CDIH)=11.822 E(NOE )=57.453 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =112.329 grad(E)=0.299 E(BOND)=3.713 E(ANGL)=19.321 | | E(IMPR)=2.997 E(VDW )=17.150 E(CDIH)=11.741 E(NOE )=57.408 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =112.245 grad(E)=0.312 E(BOND)=3.757 E(ANGL)=19.435 | | E(IMPR)=2.959 E(VDW )=17.134 E(CDIH)=11.660 E(NOE )=57.299 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =112.124 grad(E)=0.464 E(BOND)=3.761 E(ANGL)=19.398 | | E(IMPR)=3.025 E(VDW )=17.103 E(CDIH)=11.787 E(NOE )=57.051 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =111.969 grad(E)=0.310 E(BOND)=3.825 E(ANGL)=19.500 | | E(IMPR)=3.146 E(VDW )=17.103 E(CDIH)=12.175 E(NOE )=56.220 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =111.840 grad(E)=0.400 E(BOND)=3.907 E(ANGL)=19.587 | | E(IMPR)=3.140 E(VDW )=17.041 E(CDIH)=12.202 E(NOE )=55.964 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =111.699 grad(E)=0.463 E(BOND)=3.905 E(ANGL)=19.717 | | E(IMPR)=3.058 E(VDW )=17.038 E(CDIH)=12.101 E(NOE )=55.881 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.065 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.065 E(NOE)= 40.733 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.823146E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.343 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.722 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.983 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.779 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.877 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.87677 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.378904E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.511 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.510882 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.375 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.374699 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_13.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_13.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 14.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 465919948. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.15280 -0.03768 0.11017 ang. mom. [amu A/ps] : -2617.83679 58274.77383 -28934.09068 kin. ener. [Kcal/mol] : 1.18632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1579.849 E(kin)=800.321 temperature=998.116 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2011.456 E(kin)=809.776 temperature=1009.908 | | Etotal =1201.680 grad(E)=59.235 E(BOND)=224.974 E(ANGL)=420.188 | | E(IMPR)=107.157 E(VDW )=11.225 E(CDIH)=151.428 E(NOE )=286.708 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1853.880 E(kin)=855.456 temperature=1066.877 | | Etotal =998.425 grad(E)=54.590 E(BOND)=191.039 E(ANGL)=335.850 | | E(IMPR)=98.456 E(VDW )=14.566 E(CDIH)=112.852 E(NOE )=245.661 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1808.776 E(kin)=831.147 temperature=1036.560 | | Etotal =977.630 grad(E)=56.886 E(BOND)=225.244 E(ANGL)=382.727 | | E(IMPR)=86.975 E(VDW )=18.242 E(CDIH)=89.197 E(NOE )=175.244 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1768.392 E(kin)=800.165 temperature=997.921 | | Etotal =968.227 grad(E)=55.844 E(BOND)=188.633 E(ANGL)=380.182 | | E(IMPR)=110.610 E(VDW )=17.384 E(CDIH)=79.926 E(NOE )=191.493 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1765.111 E(kin)=808.794 temperature=1008.683 | | Etotal =956.317 grad(E)=56.986 E(BOND)=209.678 E(ANGL)=362.048 | | E(IMPR)=83.596 E(VDW )=17.785 E(CDIH)=99.411 E(NOE )=183.799 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1720.809 E(kin)=801.340 temperature=999.387 | | Etotal =919.469 grad(E)=54.747 E(BOND)=195.010 E(ANGL)=349.275 | | E(IMPR)=60.244 E(VDW )=20.988 E(CDIH)=88.270 E(NOE )=205.682 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1741.245 E(kin)=800.263 temperature=998.044 | | Etotal =940.982 grad(E)=58.116 E(BOND)=191.710 E(ANGL)=348.396 | | E(IMPR)=74.339 E(VDW )=22.961 E(CDIH)=95.463 E(NOE )=208.113 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1778.880 E(kin)=794.813 temperature=991.247 | | Etotal =984.067 grad(E)=60.911 E(BOND)=234.668 E(ANGL)=371.638 | | E(IMPR)=80.732 E(VDW )=21.589 E(CDIH)=80.990 E(NOE )=194.450 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1752.834 E(kin)=813.519 temperature=1014.576 | | Etotal =939.315 grad(E)=56.128 E(BOND)=206.281 E(ANGL)=389.624 | | E(IMPR)=63.141 E(VDW )=20.372 E(CDIH)=66.473 E(NOE )=193.424 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1768.353 E(kin)=777.546 temperature=969.712 | | Etotal =990.807 grad(E)=58.161 E(BOND)=220.359 E(ANGL)=400.281 | | E(IMPR)=85.486 E(VDW )=17.077 E(CDIH)=75.965 E(NOE )=191.640 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1802.964 E(kin)=781.733 temperature=974.934 | | Etotal =1021.232 grad(E)=56.309 E(BOND)=218.016 E(ANGL)=417.849 | | E(IMPR)=102.401 E(VDW )=17.255 E(CDIH)=72.349 E(NOE )=193.361 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1733.528 E(kin)=823.771 temperature=1027.362 | | Etotal =909.757 grad(E)=56.001 E(BOND)=218.090 E(ANGL)=353.900 | | E(IMPR)=93.422 E(VDW )=17.010 E(CDIH)=58.896 E(NOE )=168.439 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1712.393 E(kin)=843.171 temperature=1051.556 | | Etotal =869.222 grad(E)=56.123 E(BOND)=192.837 E(ANGL)=340.638 | | E(IMPR)=76.556 E(VDW )=15.349 E(CDIH)=83.048 E(NOE )=160.793 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1693.903 E(kin)=798.229 temperature=995.507 | | Etotal =895.674 grad(E)=56.624 E(BOND)=192.191 E(ANGL)=351.243 | | E(IMPR)=84.944 E(VDW )=15.555 E(CDIH)=98.990 E(NOE )=152.753 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1731.711 E(kin)=808.615 temperature=1008.460 | | Etotal =923.096 grad(E)=57.309 E(BOND)=192.864 E(ANGL)=406.681 | | E(IMPR)=79.144 E(VDW )=15.034 E(CDIH)=94.604 E(NOE )=134.770 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1685.728 E(kin)=803.583 temperature=1002.185 | | Etotal =882.144 grad(E)=56.086 E(BOND)=218.031 E(ANGL)=339.772 | | E(IMPR)=68.202 E(VDW )=12.906 E(CDIH)=99.332 E(NOE )=143.901 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1724.986 E(kin)=774.645 temperature=966.095 | | Etotal =950.340 grad(E)=58.950 E(BOND)=219.865 E(ANGL)=381.128 | | E(IMPR)=110.459 E(VDW )=12.583 E(CDIH)=119.778 E(NOE )=106.528 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1703.402 E(kin)=807.694 temperature=1007.311 | | Etotal =895.708 grad(E)=58.434 E(BOND)=213.912 E(ANGL)=384.746 | | E(IMPR)=79.486 E(VDW )=14.745 E(CDIH)=93.311 E(NOE )=109.507 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1624.296 E(kin)=813.541 temperature=1014.603 | | Etotal =810.756 grad(E)=56.648 E(BOND)=189.890 E(ANGL)=370.759 | | E(IMPR)=75.829 E(VDW )=17.544 E(CDIH)=115.553 E(NOE )=41.181 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1670.162 E(kin)=827.181 temperature=1031.614 | | Etotal =842.981 grad(E)=56.287 E(BOND)=202.601 E(ANGL)=365.522 | | E(IMPR)=95.514 E(VDW )=21.076 E(CDIH)=112.616 E(NOE )=45.652 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1667.452 E(kin)=793.393 temperature=989.476 | | Etotal =874.059 grad(E)=55.997 E(BOND)=214.913 E(ANGL)=414.901 | | E(IMPR)=87.979 E(VDW )=25.172 E(CDIH)=92.714 E(NOE )=38.379 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1645.396 E(kin)=837.975 temperature=1045.076 | | Etotal =807.421 grad(E)=55.436 E(BOND)=192.020 E(ANGL)=374.990 | | E(IMPR)=85.688 E(VDW )=22.850 E(CDIH)=76.037 E(NOE )=55.834 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1575.021 E(kin)=806.993 temperature=1006.437 | | Etotal =768.028 grad(E)=54.890 E(BOND)=195.029 E(ANGL)=347.885 | | E(IMPR)=94.032 E(VDW )=17.067 E(CDIH)=70.147 E(NOE )=43.868 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1555.322 E(kin)=811.200 temperature=1011.683 | | Etotal =744.123 grad(E)=57.122 E(BOND)=196.335 E(ANGL)=330.590 | | E(IMPR)=86.431 E(VDW )=18.297 E(CDIH)=51.022 E(NOE )=61.449 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1565.394 E(kin)=826.122 temperature=1030.294 | | Etotal =739.272 grad(E)=53.979 E(BOND)=180.501 E(ANGL)=363.238 | | E(IMPR)=84.184 E(VDW )=22.253 E(CDIH)=54.480 E(NOE )=34.616 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1527.175 E(kin)=820.474 temperature=1023.250 | | Etotal =706.701 grad(E)=54.299 E(BOND)=185.538 E(ANGL)=338.651 | | E(IMPR)=76.244 E(VDW )=19.512 E(CDIH)=49.246 E(NOE )=37.511 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1491.363 E(kin)=755.512 temperature=942.233 | | Etotal =735.851 grad(E)=58.196 E(BOND)=199.621 E(ANGL)=359.411 | | E(IMPR)=76.987 E(VDW )=18.985 E(CDIH)=30.784 E(NOE )=50.063 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1534.052 E(kin)=827.985 temperature=1032.617 | | Etotal =706.066 grad(E)=56.113 E(BOND)=209.111 E(ANGL)=315.328 | | E(IMPR)=79.129 E(VDW )=18.149 E(CDIH)=37.155 E(NOE )=47.194 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1534.430 E(kin)=776.490 temperature=968.396 | | Etotal =757.940 grad(E)=56.030 E(BOND)=223.868 E(ANGL)=339.059 | | E(IMPR)=97.001 E(VDW )=19.744 E(CDIH)=33.402 E(NOE )=44.866 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1492.414 E(kin)=780.648 temperature=973.581 | | Etotal =711.766 grad(E)=54.754 E(BOND)=163.999 E(ANGL)=359.629 | | E(IMPR)=93.227 E(VDW )=18.321 E(CDIH)=34.756 E(NOE )=41.835 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1494.677 E(kin)=807.429 temperature=1006.981 | | Etotal =687.248 grad(E)=55.774 E(BOND)=195.426 E(ANGL)=334.899 | | E(IMPR)=59.593 E(VDW )=18.895 E(CDIH)=34.590 E(NOE )=43.846 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1565.364 E(kin)=791.934 temperature=987.657 | | Etotal =773.430 grad(E)=55.779 E(BOND)=178.245 E(ANGL)=419.119 | | E(IMPR)=73.390 E(VDW )=21.389 E(CDIH)=40.066 E(NOE )=41.221 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1572.337 E(kin)=800.059 temperature=997.790 | | Etotal =772.278 grad(E)=55.113 E(BOND)=190.819 E(ANGL)=384.440 | | E(IMPR)=108.442 E(VDW )=24.693 E(CDIH)=46.612 E(NOE )=17.272 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1609.090 E(kin)=802.778 temperature=1001.180 | | Etotal =806.312 grad(E)=57.021 E(BOND)=232.905 E(ANGL)=324.856 | | E(IMPR)=102.153 E(VDW )=26.485 E(CDIH)=72.559 E(NOE )=47.354 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1673.819 E(kin)=809.483 temperature=1009.542 | | Etotal =864.336 grad(E)=59.329 E(BOND)=249.512 E(ANGL)=378.196 | | E(IMPR)=97.180 E(VDW )=30.688 E(CDIH)=71.977 E(NOE )=36.784 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1602.398 E(kin)=809.998 temperature=1010.185 | | Etotal =792.399 grad(E)=57.694 E(BOND)=229.366 E(ANGL)=359.979 | | E(IMPR)=77.257 E(VDW )=32.113 E(CDIH)=60.666 E(NOE )=33.019 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1560.669 E(kin)=812.014 temperature=1012.699 | | Etotal =748.654 grad(E)=57.030 E(BOND)=224.668 E(ANGL)=321.861 | | E(IMPR)=72.589 E(VDW )=29.849 E(CDIH)=58.415 E(NOE )=41.271 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1617.608 E(kin)=791.288 temperature=986.850 | | Etotal =826.320 grad(E)=56.901 E(BOND)=218.796 E(ANGL)=385.351 | | E(IMPR)=88.410 E(VDW )=27.190 E(CDIH)=68.288 E(NOE )=38.286 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1611.670 E(kin)=820.233 temperature=1022.949 | | Etotal =791.437 grad(E)=56.496 E(BOND)=204.844 E(ANGL)=378.713 | | E(IMPR)=92.032 E(VDW )=27.669 E(CDIH)=61.893 E(NOE )=26.286 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1684.967 E(kin)=819.556 temperature=1022.105 | | Etotal =865.411 grad(E)=58.792 E(BOND)=246.092 E(ANGL)=384.977 | | E(IMPR)=118.562 E(VDW )=29.430 E(CDIH)=51.653 E(NOE )=34.697 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1634.685 E(kin)=826.797 temperature=1031.135 | | Etotal =807.889 grad(E)=57.653 E(BOND)=191.370 E(ANGL)=383.138 | | E(IMPR)=99.310 E(VDW )=30.282 E(CDIH)=41.148 E(NOE )=62.640 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1617.989 E(kin)=811.824 temperature=1012.462 | | Etotal =806.166 grad(E)=59.301 E(BOND)=194.696 E(ANGL)=404.702 | | E(IMPR)=82.881 E(VDW )=33.342 E(CDIH)=42.240 E(NOE )=48.305 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1582.132 E(kin)=784.119 temperature=977.910 | | Etotal =798.013 grad(E)=59.667 E(BOND)=226.191 E(ANGL)=359.929 | | E(IMPR)=105.644 E(VDW )=37.493 E(CDIH)=40.290 E(NOE )=28.467 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1623.092 E(kin)=770.519 temperature=960.948 | | Etotal =852.574 grad(E)=59.210 E(BOND)=217.918 E(ANGL)=407.367 | | E(IMPR)=98.051 E(VDW )=38.054 E(CDIH)=53.538 E(NOE )=37.646 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1623.022 E(kin)=730.860 temperature=911.488 | | Etotal =892.161 grad(E)=60.210 E(BOND)=264.542 E(ANGL)=400.284 | | E(IMPR)=93.431 E(VDW )=39.669 E(CDIH)=46.349 E(NOE )=47.886 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1631.971 E(kin)=859.745 temperature=1072.226 | | Etotal =772.226 grad(E)=59.032 E(BOND)=219.923 E(ANGL)=325.795 | | E(IMPR)=105.780 E(VDW )=37.246 E(CDIH)=45.411 E(NOE )=38.071 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1648.131 E(kin)=810.336 temperature=1010.606 | | Etotal =837.795 grad(E)=60.265 E(BOND)=209.336 E(ANGL)=407.682 | | E(IMPR)=103.480 E(VDW )=37.685 E(CDIH)=41.530 E(NOE )=38.082 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1667.088 E(kin)=807.506 temperature=1007.077 | | Etotal =859.582 grad(E)=60.470 E(BOND)=259.399 E(ANGL)=396.841 | | E(IMPR)=99.273 E(VDW )=34.098 E(CDIH)=58.277 E(NOE )=11.695 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1651.043 E(kin)=793.220 temperature=989.260 | | Etotal =857.823 grad(E)=61.346 E(BOND)=265.800 E(ANGL)=369.261 | | E(IMPR)=104.979 E(VDW )=30.017 E(CDIH)=60.697 E(NOE )=27.069 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1606.781 E(kin)=818.687 temperature=1021.021 | | Etotal =788.094 grad(E)=59.658 E(BOND)=258.415 E(ANGL)=338.414 | | E(IMPR)=86.060 E(VDW )=30.803 E(CDIH)=40.661 E(NOE )=33.740 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1605.977 E(kin)=856.246 temperature=1067.863 | | Etotal =749.731 grad(E)=57.220 E(BOND)=217.679 E(ANGL)=366.634 | | E(IMPR)=79.066 E(VDW )=31.727 E(CDIH)=42.161 E(NOE )=12.465 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1588.711 E(kin)=825.695 temperature=1029.761 | | Etotal =763.016 grad(E)=57.949 E(BOND)=245.820 E(ANGL)=346.226 | | E(IMPR)=92.934 E(VDW )=28.367 E(CDIH)=33.848 E(NOE )=15.821 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1566.050 E(kin)=741.734 temperature=925.050 | | Etotal =824.316 grad(E)=61.869 E(BOND)=230.882 E(ANGL)=394.027 | | E(IMPR)=89.555 E(VDW )=27.169 E(CDIH)=50.529 E(NOE )=32.153 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1602.075 E(kin)=851.201 temperature=1061.571 | | Etotal =750.874 grad(E)=58.334 E(BOND)=231.540 E(ANGL)=347.699 | | E(IMPR)=91.317 E(VDW )=27.102 E(CDIH)=36.614 E(NOE )=16.601 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1548.102 E(kin)=737.952 temperature=920.333 | | Etotal =810.150 grad(E)=61.174 E(BOND)=242.638 E(ANGL)=418.744 | | E(IMPR)=73.300 E(VDW )=24.487 E(CDIH)=33.161 E(NOE )=17.819 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1558.741 E(kin)=754.379 temperature=940.819 | | Etotal =804.362 grad(E)=60.983 E(BOND)=260.856 E(ANGL)=370.822 | | E(IMPR)=90.560 E(VDW )=21.928 E(CDIH)=46.796 E(NOE )=13.400 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1559.490 E(kin)=818.983 temperature=1021.390 | | Etotal =740.507 grad(E)=59.693 E(BOND)=237.564 E(ANGL)=359.410 | | E(IMPR)=70.639 E(VDW )=19.622 E(CDIH)=34.097 E(NOE )=19.174 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1577.182 E(kin)=785.046 temperature=979.066 | | Etotal =792.136 grad(E)=60.495 E(BOND)=188.515 E(ANGL)=442.245 | | E(IMPR)=76.963 E(VDW )=19.900 E(CDIH)=40.971 E(NOE )=23.543 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1617.921 E(kin)=834.822 temperature=1041.144 | | Etotal =783.099 grad(E)=59.062 E(BOND)=230.858 E(ANGL)=385.681 | | E(IMPR)=78.898 E(VDW )=19.069 E(CDIH)=50.435 E(NOE )=18.157 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1604.833 E(kin)=809.233 temperature=1009.231 | | Etotal =795.600 grad(E)=63.189 E(BOND)=266.824 E(ANGL)=359.678 | | E(IMPR)=70.131 E(VDW )=19.049 E(CDIH)=58.423 E(NOE )=21.496 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1591.870 E(kin)=815.120 temperature=1016.573 | | Etotal =776.749 grad(E)=62.950 E(BOND)=239.270 E(ANGL)=389.520 | | E(IMPR)=84.810 E(VDW )=16.172 E(CDIH)=36.489 E(NOE )=10.488 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1587.116 E(kin)=791.152 temperature=986.682 | | Etotal =795.964 grad(E)=60.271 E(BOND)=249.773 E(ANGL)=354.110 | | E(IMPR)=105.321 E(VDW )=17.072 E(CDIH)=42.179 E(NOE )=27.508 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1616.997 E(kin)=796.791 temperature=993.713 | | Etotal =820.206 grad(E)=61.111 E(BOND)=261.691 E(ANGL)=364.922 | | E(IMPR)=98.078 E(VDW )=15.965 E(CDIH)=43.370 E(NOE )=36.180 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1646.976 E(kin)=830.664 temperature=1035.958 | | Etotal =816.312 grad(E)=62.450 E(BOND)=251.504 E(ANGL)=365.620 | | E(IMPR)=100.080 E(VDW )=14.587 E(CDIH)=39.625 E(NOE )=44.896 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1643.726 E(kin)=794.889 temperature=991.341 | | Etotal =848.837 grad(E)=59.421 E(BOND)=212.376 E(ANGL)=431.325 | | E(IMPR)=114.981 E(VDW )=15.792 E(CDIH)=27.015 E(NOE )=47.348 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1619.573 E(kin)=778.803 temperature=971.279 | | Etotal =840.770 grad(E)=62.858 E(BOND)=234.051 E(ANGL)=416.150 | | E(IMPR)=97.221 E(VDW )=16.670 E(CDIH)=39.366 E(NOE )=37.312 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1625.608 E(kin)=801.755 temperature=999.904 | | Etotal =823.853 grad(E)=65.322 E(BOND)=255.442 E(ANGL)=401.212 | | E(IMPR)=79.624 E(VDW )=16.863 E(CDIH)=31.940 E(NOE )=38.773 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1603.753 E(kin)=841.401 temperature=1049.349 | | Etotal =762.352 grad(E)=60.023 E(BOND)=215.040 E(ANGL)=363.530 | | E(IMPR)=85.175 E(VDW )=17.112 E(CDIH)=39.025 E(NOE )=42.471 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1594.150 E(kin)=804.795 temperature=1003.696 | | Etotal =789.354 grad(E)=60.685 E(BOND)=232.867 E(ANGL)=382.140 | | E(IMPR)=86.213 E(VDW )=16.118 E(CDIH)=36.928 E(NOE )=35.089 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1584.885 E(kin)=806.223 temperature=1005.477 | | Etotal =778.663 grad(E)=63.891 E(BOND)=267.226 E(ANGL)=359.533 | | E(IMPR)=83.616 E(VDW )=16.553 E(CDIH)=32.076 E(NOE )=19.659 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1623.804 E(kin)=791.204 temperature=986.745 | | Etotal =832.601 grad(E)=61.503 E(BOND)=246.874 E(ANGL)=388.487 | | E(IMPR)=110.277 E(VDW )=14.835 E(CDIH)=44.794 E(NOE )=27.333 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1581.065 E(kin)=759.963 temperature=947.784 | | Etotal =821.102 grad(E)=64.381 E(BOND)=264.844 E(ANGL)=368.389 | | E(IMPR)=92.997 E(VDW )=15.923 E(CDIH)=52.062 E(NOE )=26.887 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1598.190 E(kin)=782.224 temperature=975.547 | | Etotal =815.965 grad(E)=62.960 E(BOND)=278.674 E(ANGL)=360.354 | | E(IMPR)=90.158 E(VDW )=16.278 E(CDIH)=42.522 E(NOE )=27.979 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1607.918 E(kin)=851.018 temperature=1061.342 | | Etotal =756.900 grad(E)=62.073 E(BOND)=215.998 E(ANGL)=363.688 | | E(IMPR)=83.547 E(VDW )=14.369 E(CDIH)=37.118 E(NOE )=42.182 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1601.417 E(kin)=817.805 temperature=1019.921 | | Etotal =783.612 grad(E)=60.171 E(BOND)=220.888 E(ANGL)=375.409 | | E(IMPR)=86.526 E(VDW )=13.338 E(CDIH)=43.566 E(NOE )=43.885 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1621.254 E(kin)=801.459 temperature=999.536 | | Etotal =819.794 grad(E)=58.780 E(BOND)=254.664 E(ANGL)=353.076 | | E(IMPR)=114.817 E(VDW )=14.687 E(CDIH)=32.281 E(NOE )=50.268 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1634.207 E(kin)=773.163 temperature=964.246 | | Etotal =861.044 grad(E)=60.996 E(BOND)=225.149 E(ANGL)=432.450 | | E(IMPR)=98.143 E(VDW )=15.232 E(CDIH)=43.834 E(NOE )=46.236 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1623.400 E(kin)=802.408 temperature=1000.719 | | Etotal =820.992 grad(E)=61.187 E(BOND)=219.147 E(ANGL)=406.114 | | E(IMPR)=99.781 E(VDW )=15.549 E(CDIH)=52.386 E(NOE )=28.014 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1646.844 E(kin)=836.893 temperature=1043.727 | | Etotal =809.951 grad(E)=61.154 E(BOND)=246.143 E(ANGL)=365.324 | | E(IMPR)=102.054 E(VDW )=19.001 E(CDIH)=53.360 E(NOE )=24.069 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1623.639 E(kin)=760.338 temperature=948.252 | | Etotal =863.300 grad(E)=65.731 E(BOND)=241.207 E(ANGL)=411.810 | | E(IMPR)=107.600 E(VDW )=19.330 E(CDIH)=43.959 E(NOE )=39.394 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1635.848 E(kin)=769.246 temperature=959.362 | | Etotal =866.602 grad(E)=62.054 E(BOND)=238.145 E(ANGL)=424.434 | | E(IMPR)=126.429 E(VDW )=19.137 E(CDIH)=38.327 E(NOE )=20.131 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1610.940 E(kin)=831.941 temperature=1037.551 | | Etotal =778.999 grad(E)=60.732 E(BOND)=227.847 E(ANGL)=342.933 | | E(IMPR)=108.436 E(VDW )=20.845 E(CDIH)=36.110 E(NOE )=42.828 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1618.347 E(kin)=824.379 temperature=1028.120 | | Etotal =793.968 grad(E)=59.221 E(BOND)=241.180 E(ANGL)=347.495 | | E(IMPR)=97.645 E(VDW )=22.950 E(CDIH)=40.647 E(NOE )=44.052 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1612.003 E(kin)=842.682 temperature=1050.946 | | Etotal =769.321 grad(E)=58.995 E(BOND)=205.654 E(ANGL)=365.311 | | E(IMPR)=103.619 E(VDW )=22.536 E(CDIH)=33.357 E(NOE )=38.844 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1645.842 E(kin)=833.588 temperature=1039.605 | | Etotal =812.254 grad(E)=62.954 E(BOND)=232.266 E(ANGL)=367.807 | | E(IMPR)=111.786 E(VDW )=20.496 E(CDIH)=41.015 E(NOE )=38.884 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1640.085 E(kin)=763.528 temperature=952.230 | | Etotal =876.556 grad(E)=61.270 E(BOND)=236.405 E(ANGL)=434.374 | | E(IMPR)=105.807 E(VDW )=21.329 E(CDIH)=43.747 E(NOE )=34.894 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1657.187 E(kin)=830.250 temperature=1035.442 | | Etotal =826.937 grad(E)=62.676 E(BOND)=284.243 E(ANGL)=351.561 | | E(IMPR)=82.371 E(VDW )=21.589 E(CDIH)=47.896 E(NOE )=39.277 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1638.558 E(kin)=808.706 temperature=1008.574 | | Etotal =829.851 grad(E)=63.955 E(BOND)=228.245 E(ANGL)=386.191 | | E(IMPR)=94.701 E(VDW )=18.589 E(CDIH)=43.172 E(NOE )=58.953 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1628.145 E(kin)=815.379 temperature=1016.895 | | Etotal =812.766 grad(E)=60.153 E(BOND)=235.765 E(ANGL)=403.813 | | E(IMPR)=82.834 E(VDW )=17.809 E(CDIH)=39.547 E(NOE )=32.998 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1609.777 E(kin)=779.122 temperature=971.678 | | Etotal =830.654 grad(E)=62.917 E(BOND)=250.905 E(ANGL)=391.046 | | E(IMPR)=87.369 E(VDW )=19.245 E(CDIH)=54.134 E(NOE )=27.955 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1608.807 E(kin)=841.523 temperature=1049.501 | | Etotal =767.284 grad(E)=60.326 E(BOND)=192.692 E(ANGL)=406.795 | | E(IMPR)=83.484 E(VDW )=19.925 E(CDIH)=43.249 E(NOE )=21.138 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1590.758 E(kin)=816.805 temperature=1018.674 | | Etotal =773.953 grad(E)=60.418 E(BOND)=227.442 E(ANGL)=351.790 | | E(IMPR)=99.891 E(VDW )=21.337 E(CDIH)=41.069 E(NOE )=32.424 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1601.793 E(kin)=805.827 temperature=1004.983 | | Etotal =795.966 grad(E)=63.535 E(BOND)=249.590 E(ANGL)=375.379 | | E(IMPR)=81.687 E(VDW )=22.805 E(CDIH)=36.363 E(NOE )=30.142 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1623.680 E(kin)=772.593 temperature=963.535 | | Etotal =851.088 grad(E)=64.954 E(BOND)=263.361 E(ANGL)=396.125 | | E(IMPR)=81.895 E(VDW )=25.497 E(CDIH)=38.825 E(NOE )=45.385 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1598.726 E(kin)=799.323 temperature=996.871 | | Etotal =799.403 grad(E)=62.126 E(BOND)=250.791 E(ANGL)=360.151 | | E(IMPR)=73.361 E(VDW )=26.374 E(CDIH)=41.949 E(NOE )=46.778 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1634.818 E(kin)=831.115 temperature=1036.520 | | Etotal =803.704 grad(E)=64.988 E(BOND)=261.494 E(ANGL)=363.013 | | E(IMPR)=71.890 E(VDW )=25.167 E(CDIH)=43.994 E(NOE )=38.146 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1604.057 E(kin)=814.544 temperature=1015.854 | | Etotal =789.513 grad(E)=64.372 E(BOND)=283.254 E(ANGL)=310.535 | | E(IMPR)=105.652 E(VDW )=22.747 E(CDIH)=42.716 E(NOE )=24.609 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1594.185 E(kin)=784.494 temperature=978.378 | | Etotal =809.690 grad(E)=64.807 E(BOND)=244.116 E(ANGL)=392.518 | | E(IMPR)=91.594 E(VDW )=19.194 E(CDIH)=40.450 E(NOE )=21.817 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1616.391 E(kin)=843.908 temperature=1052.476 | | Etotal =772.483 grad(E)=61.911 E(BOND)=242.527 E(ANGL)=343.112 | | E(IMPR)=94.058 E(VDW )=20.818 E(CDIH)=45.398 E(NOE )=26.571 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1646.369 E(kin)=815.998 temperature=1017.667 | | Etotal =830.372 grad(E)=64.756 E(BOND)=253.951 E(ANGL)=371.532 | | E(IMPR)=96.317 E(VDW )=19.783 E(CDIH)=48.819 E(NOE )=39.970 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1643.524 E(kin)=782.295 temperature=975.635 | | Etotal =861.228 grad(E)=60.327 E(BOND)=255.564 E(ANGL)=400.423 | | E(IMPR)=112.096 E(VDW )=21.378 E(CDIH)=45.983 E(NOE )=25.786 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1620.427 E(kin)=774.098 temperature=965.412 | | Etotal =846.329 grad(E)=64.177 E(BOND)=266.445 E(ANGL)=360.181 | | E(IMPR)=111.502 E(VDW )=22.522 E(CDIH)=45.451 E(NOE )=40.229 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1644.660 E(kin)=817.864 temperature=1019.995 | | Etotal =826.796 grad(E)=62.962 E(BOND)=235.220 E(ANGL)=410.614 | | E(IMPR)=79.769 E(VDW )=22.925 E(CDIH)=46.474 E(NOE )=31.793 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1652.191 E(kin)=811.065 temperature=1011.515 | | Etotal =841.127 grad(E)=61.364 E(BOND)=266.489 E(ANGL)=385.676 | | E(IMPR)=86.559 E(VDW )=22.270 E(CDIH)=48.333 E(NOE )=31.799 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1657.020 E(kin)=795.238 temperature=991.776 | | Etotal =861.782 grad(E)=64.773 E(BOND)=267.698 E(ANGL)=398.131 | | E(IMPR)=92.611 E(VDW )=23.029 E(CDIH)=49.064 E(NOE )=31.250 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1609.279 E(kin)=809.126 temperature=1009.097 | | Etotal =800.153 grad(E)=63.036 E(BOND)=248.403 E(ANGL)=373.613 | | E(IMPR)=86.503 E(VDW )=21.641 E(CDIH)=44.142 E(NOE )=25.850 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1616.140 E(kin)=782.298 temperature=975.639 | | Etotal =833.842 grad(E)=66.648 E(BOND)=283.054 E(ANGL)=368.183 | | E(IMPR)=97.859 E(VDW )=21.098 E(CDIH)=37.409 E(NOE )=26.239 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1584.038 E(kin)=836.573 temperature=1043.327 | | Etotal =747.465 grad(E)=62.099 E(BOND)=243.984 E(ANGL)=335.423 | | E(IMPR)=77.312 E(VDW )=18.150 E(CDIH)=35.917 E(NOE )=36.680 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1567.668 E(kin)=817.425 temperature=1019.447 | | Etotal =750.243 grad(E)=64.029 E(BOND)=234.657 E(ANGL)=377.412 | | E(IMPR)=69.854 E(VDW )=19.148 E(CDIH)=28.240 E(NOE )=20.933 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1591.158 E(kin)=817.509 temperature=1019.552 | | Etotal =773.650 grad(E)=62.317 E(BOND)=215.950 E(ANGL)=379.087 | | E(IMPR)=76.849 E(VDW )=20.389 E(CDIH)=39.499 E(NOE )=41.875 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1591.491 E(kin)=809.113 temperature=1009.081 | | Etotal =782.378 grad(E)=62.079 E(BOND)=256.909 E(ANGL)=345.437 | | E(IMPR)=90.349 E(VDW )=23.013 E(CDIH)=41.259 E(NOE )=25.410 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1627.782 E(kin)=799.676 temperature=997.311 | | Etotal =828.106 grad(E)=64.294 E(BOND)=277.088 E(ANGL)=353.366 | | E(IMPR)=96.776 E(VDW )=23.832 E(CDIH)=49.575 E(NOE )=27.469 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1648.967 E(kin)=805.034 temperature=1003.994 | | Etotal =843.933 grad(E)=65.761 E(BOND)=251.602 E(ANGL)=412.636 | | E(IMPR)=74.302 E(VDW )=22.940 E(CDIH)=46.716 E(NOE )=35.737 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1625.016 E(kin)=775.981 temperature=967.760 | | Etotal =849.036 grad(E)=66.042 E(BOND)=271.265 E(ANGL)=394.650 | | E(IMPR)=87.537 E(VDW )=22.775 E(CDIH)=38.959 E(NOE )=33.851 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1627.654 E(kin)=784.594 temperature=978.502 | | Etotal =843.061 grad(E)=63.709 E(BOND)=249.561 E(ANGL)=400.909 | | E(IMPR)=85.623 E(VDW )=24.987 E(CDIH)=30.947 E(NOE )=51.033 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1628.419 E(kin)=829.089 temperature=1033.994 | | Etotal =799.330 grad(E)=64.332 E(BOND)=238.340 E(ANGL)=390.832 | | E(IMPR)=81.539 E(VDW )=24.233 E(CDIH)=33.894 E(NOE )=30.492 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1598.917 E(kin)=803.737 temperature=1002.377 | | Etotal =795.180 grad(E)=60.427 E(BOND)=234.213 E(ANGL)=376.656 | | E(IMPR)=78.666 E(VDW )=24.359 E(CDIH)=51.825 E(NOE )=29.461 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1607.501 E(kin)=817.622 temperature=1019.693 | | Etotal =789.878 grad(E)=63.349 E(BOND)=231.334 E(ANGL)=379.913 | | E(IMPR)=73.341 E(VDW )=24.747 E(CDIH)=49.354 E(NOE )=31.189 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1608.294 E(kin)=787.295 temperature=981.871 | | Etotal =820.999 grad(E)=62.673 E(BOND)=269.097 E(ANGL)=373.128 | | E(IMPR)=77.406 E(VDW )=24.541 E(CDIH)=52.681 E(NOE )=24.146 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1623.842 E(kin)=813.564 temperature=1014.632 | | Etotal =810.278 grad(E)=64.981 E(BOND)=243.819 E(ANGL)=405.543 | | E(IMPR)=65.840 E(VDW )=23.933 E(CDIH)=52.116 E(NOE )=19.027 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1615.228 E(kin)=814.815 temperature=1016.192 | | Etotal =800.413 grad(E)=62.419 E(BOND)=238.235 E(ANGL)=366.874 | | E(IMPR)=87.843 E(VDW )=23.182 E(CDIH)=47.358 E(NOE )=36.921 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1597.885 E(kin)=783.351 temperature=976.952 | | Etotal =814.534 grad(E)=63.421 E(BOND)=260.067 E(ANGL)=383.118 | | E(IMPR)=74.856 E(VDW )=21.637 E(CDIH)=34.000 E(NOE )=40.857 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1596.176 E(kin)=785.685 temperature=979.863 | | Etotal =810.492 grad(E)=64.379 E(BOND)=239.005 E(ANGL)=386.555 | | E(IMPR)=80.793 E(VDW )=22.393 E(CDIH)=44.053 E(NOE )=37.692 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1612.211 E(kin)=777.418 temperature=969.553 | | Etotal =834.793 grad(E)=65.335 E(BOND)=264.940 E(ANGL)=391.413 | | E(IMPR)=78.659 E(VDW )=23.184 E(CDIH)=40.462 E(NOE )=36.136 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1602.279 E(kin)=773.132 temperature=964.207 | | Etotal =829.148 grad(E)=66.487 E(BOND)=281.411 E(ANGL)=387.156 | | E(IMPR)=61.178 E(VDW )=23.526 E(CDIH)=38.288 E(NOE )=37.588 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1603.512 E(kin)=791.690 temperature=987.353 | | Etotal =811.821 grad(E)=63.626 E(BOND)=257.029 E(ANGL)=392.753 | | E(IMPR)=67.930 E(VDW )=22.800 E(CDIH)=33.711 E(NOE )=37.598 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1637.659 E(kin)=792.947 temperature=988.920 | | Etotal =844.712 grad(E)=68.225 E(BOND)=278.321 E(ANGL)=400.329 | | E(IMPR)=73.353 E(VDW )=21.814 E(CDIH)=33.892 E(NOE )=37.004 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1631.128 E(kin)=803.069 temperature=1001.544 | | Etotal =828.058 grad(E)=61.941 E(BOND)=234.353 E(ANGL)=415.657 | | E(IMPR)=93.258 E(VDW )=22.038 E(CDIH)=38.965 E(NOE )=23.788 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1611.752 E(kin)=787.016 temperature=981.523 | | Etotal =824.735 grad(E)=66.998 E(BOND)=272.243 E(ANGL)=367.920 | | E(IMPR)=92.143 E(VDW )=22.539 E(CDIH)=38.596 E(NOE )=31.295 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1623.728 E(kin)=809.998 temperature=1010.185 | | Etotal =813.730 grad(E)=63.760 E(BOND)=241.287 E(ANGL)=409.111 | | E(IMPR)=68.954 E(VDW )=21.979 E(CDIH)=40.425 E(NOE )=31.973 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1622.494 E(kin)=789.520 temperature=984.645 | | Etotal =832.974 grad(E)=65.026 E(BOND)=259.126 E(ANGL)=375.928 | | E(IMPR)=99.619 E(VDW )=21.329 E(CDIH)=36.273 E(NOE )=40.699 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1637.370 E(kin)=749.848 temperature=935.169 | | Etotal =887.522 grad(E)=69.848 E(BOND)=284.258 E(ANGL)=400.716 | | E(IMPR)=94.768 E(VDW )=20.559 E(CDIH)=36.640 E(NOE )=50.581 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1619.919 E(kin)=820.044 temperature=1022.713 | | Etotal =799.875 grad(E)=64.380 E(BOND)=243.092 E(ANGL)=378.442 | | E(IMPR)=81.607 E(VDW )=18.841 E(CDIH)=26.399 E(NOE )=51.494 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1624.797 E(kin)=841.157 temperature=1049.044 | | Etotal =783.640 grad(E)=64.136 E(BOND)=270.679 E(ANGL)=347.567 | | E(IMPR)=88.752 E(VDW )=18.248 E(CDIH)=29.877 E(NOE )=28.518 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1590.577 E(kin)=823.055 temperature=1026.469 | | Etotal =767.522 grad(E)=61.213 E(BOND)=221.242 E(ANGL)=374.043 | | E(IMPR)=93.496 E(VDW )=16.824 E(CDIH)=31.053 E(NOE )=30.864 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1606.064 E(kin)=802.522 temperature=1000.861 | | Etotal =803.542 grad(E)=66.252 E(BOND)=245.444 E(ANGL)=394.333 | | E(IMPR)=80.428 E(VDW )=16.271 E(CDIH)=38.249 E(NOE )=28.817 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1622.406 E(kin)=774.326 temperature=965.696 | | Etotal =848.080 grad(E)=67.557 E(BOND)=270.572 E(ANGL)=393.440 | | E(IMPR)=96.096 E(VDW )=15.390 E(CDIH)=32.036 E(NOE )=40.546 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1613.809 E(kin)=773.805 temperature=965.047 | | Etotal =840.004 grad(E)=68.782 E(BOND)=281.066 E(ANGL)=392.929 | | E(IMPR)=85.567 E(VDW )=18.347 E(CDIH)=34.318 E(NOE )=27.776 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1612.861 E(kin)=808.674 temperature=1008.534 | | Etotal =804.187 grad(E)=62.745 E(BOND)=268.824 E(ANGL)=361.807 | | E(IMPR)=70.704 E(VDW )=18.333 E(CDIH)=31.044 E(NOE )=53.476 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1632.484 E(kin)=747.480 temperature=932.216 | | Etotal =885.003 grad(E)=67.246 E(BOND)=267.596 E(ANGL)=433.457 | | E(IMPR)=74.557 E(VDW )=19.073 E(CDIH)=42.157 E(NOE )=48.164 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1638.542 E(kin)=808.254 temperature=1008.010 | | Etotal =830.288 grad(E)=63.999 E(BOND)=270.112 E(ANGL)=378.635 | | E(IMPR)=89.848 E(VDW )=17.939 E(CDIH)=40.986 E(NOE )=32.768 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1587.765 E(kin)=809.995 temperature=1010.181 | | Etotal =777.770 grad(E)=65.742 E(BOND)=244.579 E(ANGL)=382.982 | | E(IMPR)=68.154 E(VDW )=16.017 E(CDIH)=43.156 E(NOE )=22.882 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1564.780 E(kin)=774.506 temperature=965.922 | | Etotal =790.273 grad(E)=63.785 E(BOND)=246.437 E(ANGL)=347.369 | | E(IMPR)=86.613 E(VDW )=16.299 E(CDIH)=33.898 E(NOE )=59.658 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1590.315 E(kin)=777.539 temperature=969.703 | | Etotal =812.776 grad(E)=66.842 E(BOND)=274.398 E(ANGL)=379.316 | | E(IMPR)=80.983 E(VDW )=16.403 E(CDIH)=30.319 E(NOE )=31.357 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1615.151 E(kin)=835.407 temperature=1041.873 | | Etotal =779.745 grad(E)=62.510 E(BOND)=246.283 E(ANGL)=337.989 | | E(IMPR)=101.129 E(VDW )=16.280 E(CDIH)=35.094 E(NOE )=42.970 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1603.994 E(kin)=745.743 temperature=930.049 | | Etotal =858.251 grad(E)=69.761 E(BOND)=297.521 E(ANGL)=356.070 | | E(IMPR)=102.811 E(VDW )=17.312 E(CDIH)=52.177 E(NOE )=32.360 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1638.913 E(kin)=797.393 temperature=994.464 | | Etotal =841.520 grad(E)=66.884 E(BOND)=284.352 E(ANGL)=376.684 | | E(IMPR)=88.976 E(VDW )=18.417 E(CDIH)=50.152 E(NOE )=22.940 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1628.705 E(kin)=802.008 temperature=1000.220 | | Etotal =826.697 grad(E)=65.025 E(BOND)=266.747 E(ANGL)=384.484 | | E(IMPR)=85.556 E(VDW )=17.347 E(CDIH)=37.084 E(NOE )=35.478 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1611.748 E(kin)=820.719 temperature=1023.555 | | Etotal =791.030 grad(E)=67.933 E(BOND)=261.789 E(ANGL)=381.933 | | E(IMPR)=74.914 E(VDW )=17.157 E(CDIH)=41.032 E(NOE )=14.205 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1618.602 E(kin)=836.431 temperature=1043.151 | | Etotal =782.170 grad(E)=68.029 E(BOND)=285.528 E(ANGL)=343.040 | | E(IMPR)=81.737 E(VDW )=17.335 E(CDIH)=40.720 E(NOE )=13.811 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1585.733 E(kin)=769.988 temperature=960.287 | | Etotal =815.745 grad(E)=69.539 E(BOND)=274.776 E(ANGL)=366.378 | | E(IMPR)=78.888 E(VDW )=17.887 E(CDIH)=41.736 E(NOE )=36.079 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1623.134 E(kin)=801.955 temperature=1000.154 | | Etotal =821.179 grad(E)=64.580 E(BOND)=284.025 E(ANGL)=355.903 | | E(IMPR)=91.412 E(VDW )=18.074 E(CDIH)=32.240 E(NOE )=39.525 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1625.658 E(kin)=804.356 temperature=1003.149 | | Etotal =821.302 grad(E)=70.171 E(BOND)=279.778 E(ANGL)=376.099 | | E(IMPR)=97.429 E(VDW )=18.444 E(CDIH)=31.343 E(NOE )=18.208 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1574.054 E(kin)=806.904 temperature=1006.326 | | Etotal =767.150 grad(E)=62.569 E(BOND)=257.347 E(ANGL)=347.266 | | E(IMPR)=99.969 E(VDW )=17.409 E(CDIH)=20.137 E(NOE )=25.022 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1617.567 E(kin)=743.138 temperature=926.801 | | Etotal =874.429 grad(E)=72.322 E(BOND)=328.841 E(ANGL)=385.162 | | E(IMPR)=84.129 E(VDW )=17.973 E(CDIH)=19.939 E(NOE )=38.386 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1606.792 E(kin)=814.346 temperature=1015.607 | | Etotal =792.446 grad(E)=66.109 E(BOND)=259.122 E(ANGL)=368.530 | | E(IMPR)=88.584 E(VDW )=17.537 E(CDIH)=18.815 E(NOE )=39.859 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1587.874 E(kin)=792.794 temperature=988.729 | | Etotal =795.080 grad(E)=66.417 E(BOND)=263.125 E(ANGL)=374.548 | | E(IMPR)=71.845 E(VDW )=17.581 E(CDIH)=31.680 E(NOE )=36.301 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1618.022 E(kin)=815.600 temperature=1017.172 | | Etotal =802.422 grad(E)=70.718 E(BOND)=303.558 E(ANGL)=350.838 | | E(IMPR)=71.264 E(VDW )=17.481 E(CDIH)=34.110 E(NOE )=25.171 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1605.869 E(kin)=779.068 temperature=971.610 | | Etotal =826.802 grad(E)=69.282 E(BOND)=293.463 E(ANGL)=383.484 | | E(IMPR)=76.091 E(VDW )=18.154 E(CDIH)=29.339 E(NOE )=26.270 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1606.272 E(kin)=802.645 temperature=1001.015 | | Etotal =803.626 grad(E)=69.824 E(BOND)=302.364 E(ANGL)=347.583 | | E(IMPR)=74.654 E(VDW )=15.030 E(CDIH)=31.787 E(NOE )=32.207 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1589.372 E(kin)=829.190 temperature=1034.120 | | Etotal =760.181 grad(E)=64.808 E(BOND)=268.052 E(ANGL)=356.556 | | E(IMPR)=63.656 E(VDW )=14.829 E(CDIH)=29.496 E(NOE )=27.591 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1586.943 E(kin)=827.668 temperature=1032.221 | | Etotal =759.275 grad(E)=66.987 E(BOND)=265.993 E(ANGL)=334.046 | | E(IMPR)=69.348 E(VDW )=14.252 E(CDIH)=43.492 E(NOE )=32.143 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1609.047 E(kin)=804.423 temperature=1003.232 | | Etotal =804.624 grad(E)=66.261 E(BOND)=285.920 E(ANGL)=338.741 | | E(IMPR)=80.714 E(VDW )=16.106 E(CDIH)=56.772 E(NOE )=26.371 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1647.038 E(kin)=855.137 temperature=1066.480 | | Etotal =791.901 grad(E)=64.610 E(BOND)=274.056 E(ANGL)=342.082 | | E(IMPR)=72.189 E(VDW )=16.720 E(CDIH)=50.221 E(NOE )=36.632 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1615.588 E(kin)=813.056 temperature=1013.999 | | Etotal =802.532 grad(E)=67.717 E(BOND)=274.640 E(ANGL)=367.875 | | E(IMPR)=67.908 E(VDW )=15.503 E(CDIH)=33.673 E(NOE )=42.932 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1613.292 E(kin)=854.046 temperature=1065.119 | | Etotal =759.246 grad(E)=64.837 E(BOND)=259.135 E(ANGL)=336.655 | | E(IMPR)=88.275 E(VDW )=16.205 E(CDIH)=32.880 E(NOE )=26.096 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1612.800 E(kin)=791.129 temperature=986.652 | | Etotal =821.671 grad(E)=68.095 E(BOND)=307.860 E(ANGL)=346.475 | | E(IMPR)=82.758 E(VDW )=15.548 E(CDIH)=37.128 E(NOE )=31.903 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1615.980 E(kin)=770.537 temperature=960.972 | | Etotal =845.443 grad(E)=70.132 E(BOND)=284.863 E(ANGL)=390.613 | | E(IMPR)=98.153 E(VDW )=15.886 E(CDIH)=24.170 E(NOE )=31.758 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1579.392 E(kin)=824.574 temperature=1028.363 | | Etotal =754.818 grad(E)=65.949 E(BOND)=266.161 E(ANGL)=350.187 | | E(IMPR)=73.614 E(VDW )=16.607 E(CDIH)=27.347 E(NOE )=20.901 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1604.600 E(kin)=806.774 temperature=1006.163 | | Etotal =797.827 grad(E)=66.162 E(BOND)=290.655 E(ANGL)=340.760 | | E(IMPR)=78.582 E(VDW )=16.635 E(CDIH)=37.563 E(NOE )=33.631 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1619.996 E(kin)=799.715 temperature=997.361 | | Etotal =820.281 grad(E)=69.177 E(BOND)=279.973 E(ANGL)=387.323 | | E(IMPR)=73.267 E(VDW )=16.885 E(CDIH)=36.572 E(NOE )=26.261 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1616.091 E(kin)=857.008 temperature=1068.813 | | Etotal =759.083 grad(E)=63.388 E(BOND)=251.912 E(ANGL)=351.691 | | E(IMPR)=79.140 E(VDW )=18.226 E(CDIH)=33.279 E(NOE )=24.835 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1602.175 E(kin)=792.167 temperature=987.946 | | Etotal =810.008 grad(E)=65.708 E(BOND)=289.771 E(ANGL)=357.797 | | E(IMPR)=77.523 E(VDW )=20.651 E(CDIH)=38.866 E(NOE )=25.401 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1600.533 E(kin)=790.735 temperature=986.161 | | Etotal =809.799 grad(E)=67.407 E(BOND)=274.948 E(ANGL)=403.385 | | E(IMPR)=66.065 E(VDW )=22.248 E(CDIH)=30.268 E(NOE )=12.884 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1605.596 E(kin)=808.618 temperature=1008.464 | | Etotal =796.978 grad(E)=66.079 E(BOND)=262.072 E(ANGL)=372.448 | | E(IMPR)=92.653 E(VDW )=22.716 E(CDIH)=30.810 E(NOE )=16.279 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1593.866 E(kin)=786.285 temperature=980.611 | | Etotal =807.581 grad(E)=65.287 E(BOND)=274.370 E(ANGL)=380.491 | | E(IMPR)=84.601 E(VDW )=23.544 E(CDIH)=33.234 E(NOE )=11.341 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1606.123 E(kin)=793.803 temperature=989.987 | | Etotal =812.320 grad(E)=63.995 E(BOND)=258.870 E(ANGL)=380.231 | | E(IMPR)=92.812 E(VDW )=23.872 E(CDIH)=32.037 E(NOE )=24.497 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1577.324 E(kin)=795.413 temperature=991.995 | | Etotal =781.911 grad(E)=65.897 E(BOND)=269.438 E(ANGL)=359.094 | | E(IMPR)=75.333 E(VDW )=23.298 E(CDIH)=36.580 E(NOE )=18.168 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1589.810 E(kin)=777.362 temperature=969.483 | | Etotal =812.448 grad(E)=68.174 E(BOND)=270.613 E(ANGL)=383.407 | | E(IMPR)=74.012 E(VDW )=21.207 E(CDIH)=38.315 E(NOE )=24.893 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1570.446 E(kin)=811.250 temperature=1011.746 | | Etotal =759.196 grad(E)=64.986 E(BOND)=268.302 E(ANGL)=349.588 | | E(IMPR)=63.079 E(VDW )=19.875 E(CDIH)=42.622 E(NOE )=15.729 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1621.102 E(kin)=759.785 temperature=947.562 | | Etotal =861.317 grad(E)=67.032 E(BOND)=283.821 E(ANGL)=400.703 | | E(IMPR)=84.153 E(VDW )=18.907 E(CDIH)=59.299 E(NOE )=14.435 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1607.652 E(kin)=825.928 temperature=1030.051 | | Etotal =781.724 grad(E)=63.828 E(BOND)=251.310 E(ANGL)=366.747 | | E(IMPR)=77.871 E(VDW )=17.877 E(CDIH)=42.703 E(NOE )=25.215 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1637.486 E(kin)=791.654 temperature=987.307 | | Etotal =845.832 grad(E)=67.195 E(BOND)=286.184 E(ANGL)=373.829 | | E(IMPR)=95.699 E(VDW )=17.004 E(CDIH)=48.523 E(NOE )=24.592 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1623.544 E(kin)=826.166 temperature=1030.348 | | Etotal =797.378 grad(E)=65.811 E(BOND)=277.331 E(ANGL)=355.332 | | E(IMPR)=82.196 E(VDW )=15.569 E(CDIH)=56.111 E(NOE )=10.838 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1608.376 E(kin)=808.886 temperature=1008.798 | | Etotal =799.490 grad(E)=66.044 E(BOND)=235.195 E(ANGL)=398.410 | | E(IMPR)=77.766 E(VDW )=15.007 E(CDIH)=59.158 E(NOE )=13.955 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1629.643 E(kin)=759.207 temperature=946.841 | | Etotal =870.436 grad(E)=69.643 E(BOND)=321.355 E(ANGL)=376.771 | | E(IMPR)=83.962 E(VDW )=16.728 E(CDIH)=51.761 E(NOE )=19.859 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1599.435 E(kin)=792.482 temperature=988.339 | | Etotal =806.954 grad(E)=68.507 E(BOND)=282.933 E(ANGL)=363.744 | | E(IMPR)=97.690 E(VDW )=17.008 E(CDIH)=33.785 E(NOE )=11.793 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1580.054 E(kin)=798.261 temperature=995.547 | | Etotal =781.794 grad(E)=65.363 E(BOND)=271.920 E(ANGL)=359.479 | | E(IMPR)=70.227 E(VDW )=18.416 E(CDIH)=37.398 E(NOE )=24.354 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1589.492 E(kin)=826.022 temperature=1030.169 | | Etotal =763.471 grad(E)=64.278 E(BOND)=255.320 E(ANGL)=356.421 | | E(IMPR)=86.090 E(VDW )=19.077 E(CDIH)=30.858 E(NOE )=15.705 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1582.892 E(kin)=779.216 temperature=971.795 | | Etotal =803.675 grad(E)=67.400 E(BOND)=268.228 E(ANGL)=378.254 | | E(IMPR)=94.416 E(VDW )=18.356 E(CDIH)=28.007 E(NOE )=16.415 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1569.755 E(kin)=812.792 temperature=1013.669 | | Etotal =756.963 grad(E)=64.797 E(BOND)=245.094 E(ANGL)=374.157 | | E(IMPR)=81.974 E(VDW )=17.081 E(CDIH)=24.765 E(NOE )=13.891 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1554.983 E(kin)=822.387 temperature=1025.635 | | Etotal =732.596 grad(E)=65.692 E(BOND)=251.231 E(ANGL)=334.049 | | E(IMPR)=81.273 E(VDW )=16.080 E(CDIH)=28.654 E(NOE )=21.309 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1576.581 E(kin)=811.720 temperature=1012.332 | | Etotal =764.862 grad(E)=64.633 E(BOND)=262.825 E(ANGL)=356.647 | | E(IMPR)=78.543 E(VDW )=16.264 E(CDIH)=36.081 E(NOE )=14.501 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1556.787 E(kin)=802.903 temperature=1001.336 | | Etotal =753.884 grad(E)=65.478 E(BOND)=255.634 E(ANGL)=353.857 | | E(IMPR)=76.946 E(VDW )=15.588 E(CDIH)=40.570 E(NOE )=11.289 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1559.581 E(kin)=818.327 temperature=1020.572 | | Etotal =741.254 grad(E)=62.699 E(BOND)=246.089 E(ANGL)=334.836 | | E(IMPR)=86.503 E(VDW )=15.295 E(CDIH)=44.389 E(NOE )=14.142 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1580.972 E(kin)=809.920 temperature=1010.088 | | Etotal =771.051 grad(E)=65.101 E(BOND)=246.542 E(ANGL)=382.472 | | E(IMPR)=75.644 E(VDW )=15.568 E(CDIH)=34.764 E(NOE )=16.060 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1566.560 E(kin)=811.825 temperature=1012.463 | | Etotal =754.735 grad(E)=66.001 E(BOND)=245.729 E(ANGL)=373.671 | | E(IMPR)=65.965 E(VDW )=14.770 E(CDIH)=39.394 E(NOE )=15.206 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1575.051 E(kin)=787.865 temperature=982.582 | | Etotal =787.186 grad(E)=65.069 E(BOND)=276.087 E(ANGL)=341.960 | | E(IMPR)=99.695 E(VDW )=15.360 E(CDIH)=35.847 E(NOE )=18.237 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1565.724 E(kin)=813.334 temperature=1014.345 | | Etotal =752.390 grad(E)=65.001 E(BOND)=262.702 E(ANGL)=352.392 | | E(IMPR)=70.122 E(VDW )=15.244 E(CDIH)=34.485 E(NOE )=17.444 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1576.201 E(kin)=753.848 temperature=940.158 | | Etotal =822.352 grad(E)=67.129 E(BOND)=288.696 E(ANGL)=379.041 | | E(IMPR)=81.797 E(VDW )=15.189 E(CDIH)=43.292 E(NOE )=14.338 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1570.311 E(kin)=823.278 temperature=1026.746 | | Etotal =747.034 grad(E)=64.189 E(BOND)=245.429 E(ANGL)=353.616 | | E(IMPR)=74.198 E(VDW )=16.061 E(CDIH)=46.631 E(NOE )=11.098 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1597.028 E(kin)=816.809 temperature=1018.679 | | Etotal =780.218 grad(E)=65.345 E(BOND)=266.026 E(ANGL)=360.877 | | E(IMPR)=82.274 E(VDW )=17.976 E(CDIH)=48.482 E(NOE )=4.583 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1590.213 E(kin)=812.696 temperature=1013.549 | | Etotal =777.518 grad(E)=64.134 E(BOND)=245.329 E(ANGL)=377.330 | | E(IMPR)=92.921 E(VDW )=17.765 E(CDIH)=36.343 E(NOE )=7.831 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1581.139 E(kin)=838.848 temperature=1046.164 | | Etotal =742.291 grad(E)=62.939 E(BOND)=214.019 E(ANGL)=386.064 | | E(IMPR)=72.355 E(VDW )=17.718 E(CDIH)=33.708 E(NOE )=18.427 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1609.164 E(kin)=815.602 temperature=1017.174 | | Etotal =793.562 grad(E)=65.263 E(BOND)=232.551 E(ANGL)=411.011 | | E(IMPR)=87.107 E(VDW )=17.838 E(CDIH)=29.149 E(NOE )=15.907 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1569.640 E(kin)=820.069 temperature=1022.745 | | Etotal =749.571 grad(E)=65.492 E(BOND)=244.442 E(ANGL)=364.326 | | E(IMPR)=73.637 E(VDW )=18.924 E(CDIH)=31.843 E(NOE )=16.399 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1573.574 E(kin)=824.852 temperature=1028.710 | | Etotal =748.722 grad(E)=66.443 E(BOND)=268.550 E(ANGL)=338.265 | | E(IMPR)=70.146 E(VDW )=21.230 E(CDIH)=31.245 E(NOE )=19.287 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1580.719 E(kin)=795.714 temperature=992.371 | | Etotal =785.005 grad(E)=66.489 E(BOND)=266.185 E(ANGL)=381.890 | | E(IMPR)=78.670 E(VDW )=22.209 E(CDIH)=26.163 E(NOE )=9.888 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1574.695 E(kin)=807.219 temperature=1006.719 | | Etotal =767.476 grad(E)=64.358 E(BOND)=246.764 E(ANGL)=358.045 | | E(IMPR)=93.013 E(VDW )=21.223 E(CDIH)=37.455 E(NOE )=10.977 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1624.508 E(kin)=812.492 temperature=1013.296 | | Etotal =812.016 grad(E)=68.052 E(BOND)=286.287 E(ANGL)=374.491 | | E(IMPR)=80.199 E(VDW )=19.653 E(CDIH)=41.874 E(NOE )=9.512 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1597.885 E(kin)=813.773 temperature=1014.892 | | Etotal =784.112 grad(E)=66.493 E(BOND)=277.788 E(ANGL)=347.934 | | E(IMPR)=85.277 E(VDW )=18.986 E(CDIH)=42.693 E(NOE )=11.435 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1623.163 E(kin)=827.686 temperature=1032.244 | | Etotal =795.477 grad(E)=65.277 E(BOND)=248.187 E(ANGL)=362.551 | | E(IMPR)=107.340 E(VDW )=20.223 E(CDIH)=44.035 E(NOE )=13.140 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1605.866 E(kin)=841.561 temperature=1049.549 | | Etotal =764.304 grad(E)=66.746 E(BOND)=271.023 E(ANGL)=357.048 | | E(IMPR)=73.378 E(VDW )=19.763 E(CDIH)=36.061 E(NOE )=7.032 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1554.280 E(kin)=816.560 temperature=1018.369 | | Etotal =737.720 grad(E)=62.519 E(BOND)=253.520 E(ANGL)=342.953 | | E(IMPR)=70.450 E(VDW )=18.344 E(CDIH)=35.054 E(NOE )=17.399 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1586.319 E(kin)=792.613 temperature=988.504 | | Etotal =793.706 grad(E)=65.318 E(BOND)=284.174 E(ANGL)=350.779 | | E(IMPR)=87.028 E(VDW )=19.744 E(CDIH)=33.360 E(NOE )=18.621 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1641.000 E(kin)=804.597 temperature=1003.449 | | Etotal =836.403 grad(E)=67.677 E(BOND)=282.861 E(ANGL)=396.721 | | E(IMPR)=74.609 E(VDW )=21.221 E(CDIH)=41.803 E(NOE )=19.187 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1628.646 E(kin)=813.899 temperature=1015.049 | | Etotal =814.748 grad(E)=62.268 E(BOND)=257.034 E(ANGL)=402.745 | | E(IMPR)=71.407 E(VDW )=19.695 E(CDIH)=40.748 E(NOE )=23.118 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1616.718 E(kin)=811.563 temperature=1012.136 | | Etotal =805.155 grad(E)=65.181 E(BOND)=263.646 E(ANGL)=394.427 | | E(IMPR)=73.930 E(VDW )=17.604 E(CDIH)=46.295 E(NOE )=9.254 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1633.821 E(kin)=807.361 temperature=1006.896 | | Etotal =826.460 grad(E)=66.927 E(BOND)=258.030 E(ANGL)=422.340 | | E(IMPR)=76.416 E(VDW )=16.030 E(CDIH)=38.026 E(NOE )=15.618 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1613.168 E(kin)=842.102 temperature=1050.223 | | Etotal =771.066 grad(E)=62.300 E(BOND)=253.330 E(ANGL)=378.207 | | E(IMPR)=69.550 E(VDW )=15.108 E(CDIH)=36.179 E(NOE )=18.692 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1629.442 E(kin)=793.264 temperature=989.315 | | Etotal =836.177 grad(E)=64.764 E(BOND)=299.700 E(ANGL)=384.872 | | E(IMPR)=74.580 E(VDW )=15.385 E(CDIH)=48.221 E(NOE )=13.419 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1626.774 E(kin)=789.217 temperature=984.267 | | Etotal =837.557 grad(E)=66.378 E(BOND)=291.812 E(ANGL)=382.622 | | E(IMPR)=73.621 E(VDW )=15.150 E(CDIH)=61.654 E(NOE )=12.699 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1598.062 E(kin)=795.652 temperature=992.293 | | Etotal =802.409 grad(E)=66.418 E(BOND)=265.879 E(ANGL)=375.195 | | E(IMPR)=82.207 E(VDW )=18.299 E(CDIH)=45.928 E(NOE )=14.902 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1600.639 E(kin)=829.248 temperature=1034.193 | | Etotal =771.390 grad(E)=63.581 E(BOND)=261.136 E(ANGL)=347.899 | | E(IMPR)=81.192 E(VDW )=21.987 E(CDIH)=39.158 E(NOE )=20.019 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1583.431 E(kin)=844.641 temperature=1053.390 | | Etotal =738.789 grad(E)=62.434 E(BOND)=240.012 E(ANGL)=349.188 | | E(IMPR)=75.289 E(VDW )=23.505 E(CDIH)=33.838 E(NOE )=16.958 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1591.754 E(kin)=837.614 temperature=1044.626 | | Etotal =754.140 grad(E)=62.956 E(BOND)=257.516 E(ANGL)=349.308 | | E(IMPR)=75.113 E(VDW )=22.970 E(CDIH)=37.836 E(NOE )=11.397 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1645.569 E(kin)=810.447 temperature=1010.745 | | Etotal =835.122 grad(E)=66.265 E(BOND)=273.611 E(ANGL)=375.117 | | E(IMPR)=98.966 E(VDW )=22.566 E(CDIH)=37.453 E(NOE )=27.408 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1610.066 E(kin)=815.590 temperature=1017.158 | | Etotal =794.476 grad(E)=63.409 E(BOND)=240.671 E(ANGL)=385.619 | | E(IMPR)=75.257 E(VDW )=23.383 E(CDIH)=46.607 E(NOE )=22.940 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1607.298 E(kin)=750.502 temperature=935.985 | | Etotal =856.795 grad(E)=67.579 E(BOND)=262.134 E(ANGL)=430.681 | | E(IMPR)=83.959 E(VDW )=23.088 E(CDIH)=38.475 E(NOE )=18.459 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1594.339 E(kin)=796.341 temperature=993.153 | | Etotal =797.998 grad(E)=63.724 E(BOND)=261.285 E(ANGL)=369.982 | | E(IMPR)=79.902 E(VDW )=24.281 E(CDIH)=43.870 E(NOE )=18.677 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1653.813 E(kin)=797.237 temperature=994.270 | | Etotal =856.576 grad(E)=70.407 E(BOND)=306.159 E(ANGL)=365.369 | | E(IMPR)=90.943 E(VDW )=25.138 E(CDIH)=41.342 E(NOE )=27.625 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1640.225 E(kin)=793.858 temperature=990.056 | | Etotal =846.367 grad(E)=65.994 E(BOND)=272.603 E(ANGL)=399.288 | | E(IMPR)=82.188 E(VDW )=25.060 E(CDIH)=44.912 E(NOE )=22.317 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1629.839 E(kin)=805.648 temperature=1004.759 | | Etotal =824.191 grad(E)=66.797 E(BOND)=269.249 E(ANGL)=380.351 | | E(IMPR)=83.698 E(VDW )=25.409 E(CDIH)=39.873 E(NOE )=25.612 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1638.815 E(kin)=804.607 temperature=1003.461 | | Etotal =834.209 grad(E)=65.355 E(BOND)=227.413 E(ANGL)=440.241 | | E(IMPR)=77.378 E(VDW )=25.331 E(CDIH)=39.353 E(NOE )=24.492 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1644.446 E(kin)=793.124 temperature=989.140 | | Etotal =851.322 grad(E)=65.491 E(BOND)=275.708 E(ANGL)=392.990 | | E(IMPR)=97.874 E(VDW )=24.670 E(CDIH)=33.302 E(NOE )=26.778 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1643.853 E(kin)=766.218 temperature=955.585 | | Etotal =877.635 grad(E)=67.151 E(BOND)=270.172 E(ANGL)=434.937 | | E(IMPR)=83.157 E(VDW )=22.820 E(CDIH)=27.155 E(NOE )=39.394 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1628.452 E(kin)=795.590 temperature=992.216 | | Etotal =832.862 grad(E)=64.255 E(BOND)=262.994 E(ANGL)=401.194 | | E(IMPR)=92.269 E(VDW )=23.705 E(CDIH)=36.890 E(NOE )=15.810 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1638.294 E(kin)=826.547 temperature=1030.823 | | Etotal =811.747 grad(E)=66.615 E(BOND)=250.731 E(ANGL)=401.652 | | E(IMPR)=79.537 E(VDW )=22.810 E(CDIH)=34.102 E(NOE )=22.915 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1628.793 E(kin)=865.903 temperature=1079.907 | | Etotal =762.890 grad(E)=62.500 E(BOND)=261.875 E(ANGL)=329.935 | | E(IMPR)=83.652 E(VDW )=23.014 E(CDIH)=35.546 E(NOE )=28.868 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1627.313 E(kin)=771.102 temperature=961.676 | | Etotal =856.210 grad(E)=69.387 E(BOND)=299.984 E(ANGL)=388.259 | | E(IMPR)=81.766 E(VDW )=21.515 E(CDIH)=43.345 E(NOE )=21.342 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1613.966 E(kin)=838.003 temperature=1045.110 | | Etotal =775.964 grad(E)=67.120 E(BOND)=278.011 E(ANGL)=369.701 | | E(IMPR)=57.616 E(VDW )=22.589 E(CDIH)=29.870 E(NOE )=18.177 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1589.358 E(kin)=779.701 temperature=972.400 | | Etotal =809.657 grad(E)=66.705 E(BOND)=292.481 E(ANGL)=356.789 | | E(IMPR)=83.339 E(VDW )=20.452 E(CDIH)=36.002 E(NOE )=20.595 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1605.980 E(kin)=813.413 temperature=1014.444 | | Etotal =792.567 grad(E)=66.476 E(BOND)=280.983 E(ANGL)=356.325 | | E(IMPR)=79.031 E(VDW )=19.276 E(CDIH)=38.013 E(NOE )=18.938 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1584.902 E(kin)=789.413 temperature=984.513 | | Etotal =795.488 grad(E)=68.545 E(BOND)=285.574 E(ANGL)=375.077 | | E(IMPR)=62.316 E(VDW )=17.616 E(CDIH)=38.063 E(NOE )=16.841 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1633.628 E(kin)=765.345 temperature=954.496 | | Etotal =868.283 grad(E)=71.752 E(BOND)=314.600 E(ANGL)=382.128 | | E(IMPR)=74.185 E(VDW )=17.570 E(CDIH)=47.758 E(NOE )=32.044 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1635.369 E(kin)=803.590 temperature=1002.194 | | Etotal =831.778 grad(E)=66.535 E(BOND)=251.345 E(ANGL)=402.533 | | E(IMPR)=76.443 E(VDW )=17.234 E(CDIH)=57.762 E(NOE )=26.462 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1667.744 E(kin)=762.193 temperature=950.565 | | Etotal =905.551 grad(E)=73.587 E(BOND)=274.823 E(ANGL)=431.373 | | E(IMPR)=87.641 E(VDW )=16.210 E(CDIH)=65.342 E(NOE )=30.161 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1681.398 E(kin)=791.535 temperature=987.158 | | Etotal =889.863 grad(E)=71.749 E(BOND)=303.667 E(ANGL)=409.589 | | E(IMPR)=79.837 E(VDW )=16.392 E(CDIH)=62.058 E(NOE )=18.320 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1660.391 E(kin)=797.765 temperature=994.928 | | Etotal =862.626 grad(E)=71.010 E(BOND)=295.910 E(ANGL)=378.155 | | E(IMPR)=91.507 E(VDW )=15.326 E(CDIH)=57.087 E(NOE )=24.641 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1626.997 E(kin)=786.932 temperature=981.418 | | Etotal =840.066 grad(E)=70.561 E(BOND)=307.719 E(ANGL)=358.491 | | E(IMPR)=85.663 E(VDW )=15.302 E(CDIH)=51.890 E(NOE )=21.001 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1648.356 E(kin)=806.927 temperature=1006.355 | | Etotal =841.429 grad(E)=70.230 E(BOND)=296.771 E(ANGL)=373.522 | | E(IMPR)=81.505 E(VDW )=16.969 E(CDIH)=59.041 E(NOE )=13.622 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1630.690 E(kin)=815.078 temperature=1016.520 | | Etotal =815.613 grad(E)=68.553 E(BOND)=276.848 E(ANGL)=393.516 | | E(IMPR)=70.784 E(VDW )=17.249 E(CDIH)=43.196 E(NOE )=14.020 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1635.124 E(kin)=797.971 temperature=995.186 | | Etotal =837.152 grad(E)=70.497 E(BOND)=310.408 E(ANGL)=371.937 | | E(IMPR)=88.719 E(VDW )=17.327 E(CDIH)=36.668 E(NOE )=12.093 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1627.251 E(kin)=803.225 temperature=1001.738 | | Etotal =824.026 grad(E)=70.617 E(BOND)=304.347 E(ANGL)=348.075 | | E(IMPR)=101.683 E(VDW )=19.937 E(CDIH)=39.728 E(NOE )=10.256 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1633.244 E(kin)=774.095 temperature=965.408 | | Etotal =859.149 grad(E)=71.032 E(BOND)=284.921 E(ANGL)=422.554 | | E(IMPR)=70.001 E(VDW )=19.226 E(CDIH)=39.231 E(NOE )=23.216 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1635.749 E(kin)=865.408 temperature=1079.289 | | Etotal =770.341 grad(E)=62.808 E(BOND)=227.230 E(ANGL)=373.430 | | E(IMPR)=99.537 E(VDW )=20.818 E(CDIH)=35.860 E(NOE )=13.466 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1636.840 E(kin)=789.287 temperature=984.355 | | Etotal =847.553 grad(E)=70.386 E(BOND)=306.404 E(ANGL)=344.239 | | E(IMPR)=114.445 E(VDW )=21.263 E(CDIH)=37.403 E(NOE )=23.799 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1613.151 E(kin)=795.509 temperature=992.115 | | Etotal =817.642 grad(E)=67.743 E(BOND)=294.466 E(ANGL)=375.041 | | E(IMPR)=90.174 E(VDW )=20.895 E(CDIH)=28.701 E(NOE )=8.367 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1658.878 E(kin)=791.889 temperature=987.601 | | Etotal =866.989 grad(E)=69.900 E(BOND)=282.386 E(ANGL)=419.502 | | E(IMPR)=100.121 E(VDW )=22.173 E(CDIH)=30.886 E(NOE )=11.921 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1633.464 E(kin)=802.252 temperature=1000.524 | | Etotal =831.212 grad(E)=68.007 E(BOND)=290.532 E(ANGL)=392.417 | | E(IMPR)=82.529 E(VDW )=21.695 E(CDIH)=33.972 E(NOE )=10.068 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1645.068 E(kin)=817.786 temperature=1019.897 | | Etotal =827.282 grad(E)=68.318 E(BOND)=302.431 E(ANGL)=356.517 | | E(IMPR)=77.661 E(VDW )=23.005 E(CDIH)=39.197 E(NOE )=28.471 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1661.671 E(kin)=815.786 temperature=1017.404 | | Etotal =845.885 grad(E)=67.033 E(BOND)=298.257 E(ANGL)=371.510 | | E(IMPR)=90.030 E(VDW )=24.339 E(CDIH)=35.811 E(NOE )=25.938 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1621.490 E(kin)=810.568 temperature=1010.896 | | Etotal =810.922 grad(E)=70.116 E(BOND)=274.244 E(ANGL)=397.124 | | E(IMPR)=63.091 E(VDW )=22.761 E(CDIH)=31.399 E(NOE )=22.303 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1620.866 E(kin)=788.840 temperature=983.798 | | Etotal =832.027 grad(E)=69.561 E(BOND)=296.007 E(ANGL)=389.644 | | E(IMPR)=65.153 E(VDW )=22.171 E(CDIH)=33.625 E(NOE )=25.426 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1650.725 E(kin)=757.953 temperature=945.277 | | Etotal =892.772 grad(E)=70.857 E(BOND)=312.116 E(ANGL)=396.365 | | E(IMPR)=84.870 E(VDW )=21.639 E(CDIH)=39.970 E(NOE )=37.812 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1634.397 E(kin)=822.698 temperature=1026.024 | | Etotal =811.698 grad(E)=69.757 E(BOND)=298.030 E(ANGL)=344.548 | | E(IMPR)=68.857 E(VDW )=21.981 E(CDIH)=46.389 E(NOE )=31.893 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3017.086 E(kin)=812.548 temperature=1013.365 | | Etotal =2204.538 grad(E)=166.116 E(BOND)=297.240 E(ANGL)=830.839 | | E(IMPR)=989.377 E(VDW )=23.468 E(CDIH)=43.567 E(NOE )=20.047 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1868.706 E(kin)=823.947 temperature=1027.581 | | Etotal =1044.760 grad(E)=114.395 E(BOND)=296.897 E(ANGL)=453.847 | | E(IMPR)=207.117 E(VDW )=22.726 E(CDIH)=46.480 E(NOE )=17.692 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1793.496 E(kin)=782.089 temperature=975.379 | | Etotal =1011.406 grad(E)=112.400 E(BOND)=270.335 E(ANGL)=453.496 | | E(IMPR)=200.531 E(VDW )=22.906 E(CDIH)=38.893 E(NOE )=25.246 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1767.535 E(kin)=806.814 temperature=1006.214 | | Etotal =960.721 grad(E)=102.150 E(BOND)=292.092 E(ANGL)=432.711 | | E(IMPR)=155.446 E(VDW )=20.289 E(CDIH)=37.028 E(NOE )=23.155 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1743.274 E(kin)=798.416 temperature=995.741 | | Etotal =944.858 grad(E)=101.061 E(BOND)=285.819 E(ANGL)=449.719 | | E(IMPR)=131.180 E(VDW )=20.233 E(CDIH)=36.106 E(NOE )=21.801 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1717.563 E(kin)=850.341 temperature=1060.498 | | Etotal =867.222 grad(E)=94.365 E(BOND)=248.060 E(ANGL)=416.265 | | E(IMPR)=131.392 E(VDW )=20.545 E(CDIH)=35.168 E(NOE )=15.793 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1706.729 E(kin)=787.927 temperature=982.659 | | Etotal =918.802 grad(E)=99.708 E(BOND)=293.387 E(ANGL)=424.242 | | E(IMPR)=124.367 E(VDW )=20.327 E(CDIH)=34.058 E(NOE )=22.421 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1741.976 E(kin)=820.363 temperature=1023.112 | | Etotal =921.613 grad(E)=102.922 E(BOND)=279.868 E(ANGL)=448.523 | | E(IMPR)=121.186 E(VDW )=19.868 E(CDIH)=37.218 E(NOE )=14.950 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1753.237 E(kin)=769.548 temperature=959.737 | | Etotal =983.690 grad(E)=108.876 E(BOND)=332.911 E(ANGL)=440.459 | | E(IMPR)=134.436 E(VDW )=19.150 E(CDIH)=39.837 E(NOE )=16.897 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1730.088 E(kin)=792.791 temperature=988.725 | | Etotal =937.297 grad(E)=104.341 E(BOND)=281.270 E(ANGL)=427.843 | | E(IMPR)=146.788 E(VDW )=17.359 E(CDIH)=44.121 E(NOE )=19.916 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1728.014 E(kin)=825.596 temperature=1029.638 | | Etotal =902.418 grad(E)=103.370 E(BOND)=306.771 E(ANGL)=412.466 | | E(IMPR)=104.177 E(VDW )=17.844 E(CDIH)=43.534 E(NOE )=17.626 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1740.233 E(kin)=830.155 temperature=1035.324 | | Etotal =910.078 grad(E)=98.170 E(BOND)=298.116 E(ANGL)=429.753 | | E(IMPR)=99.003 E(VDW )=17.728 E(CDIH)=44.803 E(NOE )=20.674 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1743.980 E(kin)=799.761 temperature=997.418 | | Etotal =944.219 grad(E)=97.981 E(BOND)=320.816 E(ANGL)=426.986 | | E(IMPR)=125.543 E(VDW )=17.179 E(CDIH)=39.208 E(NOE )=14.486 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1736.917 E(kin)=821.982 temperature=1025.130 | | Etotal =914.936 grad(E)=98.320 E(BOND)=307.556 E(ANGL)=422.213 | | E(IMPR)=101.390 E(VDW )=16.411 E(CDIH)=48.296 E(NOE )=19.069 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1703.816 E(kin)=824.191 temperature=1027.886 | | Etotal =879.624 grad(E)=97.877 E(BOND)=230.875 E(ANGL)=446.410 | | E(IMPR)=130.502 E(VDW )=14.899 E(CDIH)=37.116 E(NOE )=19.822 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1700.010 E(kin)=811.390 temperature=1011.921 | | Etotal =888.620 grad(E)=96.100 E(BOND)=277.134 E(ANGL)=420.050 | | E(IMPR)=119.836 E(VDW )=15.218 E(CDIH)=38.046 E(NOE )=18.337 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1720.527 E(kin)=832.964 temperature=1038.826 | | Etotal =887.563 grad(E)=101.360 E(BOND)=305.411 E(ANGL)=402.955 | | E(IMPR)=96.502 E(VDW )=15.676 E(CDIH)=39.008 E(NOE )=28.011 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1736.365 E(kin)=774.438 temperature=965.837 | | Etotal =961.926 grad(E)=99.670 E(BOND)=302.177 E(ANGL)=468.125 | | E(IMPR)=111.542 E(VDW )=16.495 E(CDIH)=43.066 E(NOE )=20.522 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1721.542 E(kin)=856.569 temperature=1068.266 | | Etotal =864.972 grad(E)=93.723 E(BOND)=282.849 E(ANGL)=397.267 | | E(IMPR)=99.066 E(VDW )=16.878 E(CDIH)=51.197 E(NOE )=17.716 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1720.734 E(kin)=812.053 temperature=1012.747 | | Etotal =908.681 grad(E)=100.229 E(BOND)=308.774 E(ANGL)=416.236 | | E(IMPR)=114.624 E(VDW )=17.669 E(CDIH)=36.826 E(NOE )=14.552 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1710.399 E(kin)=814.888 temperature=1016.283 | | Etotal =895.511 grad(E)=99.683 E(BOND)=283.110 E(ANGL)=428.110 | | E(IMPR)=120.352 E(VDW )=15.894 E(CDIH)=27.188 E(NOE )=20.857 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1701.379 E(kin)=768.979 temperature=959.028 | | Etotal =932.400 grad(E)=98.321 E(BOND)=330.120 E(ANGL)=425.460 | | E(IMPR)=106.312 E(VDW )=16.285 E(CDIH)=30.818 E(NOE )=23.407 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1705.506 E(kin)=821.341 temperature=1024.332 | | Etotal =884.165 grad(E)=99.734 E(BOND)=301.769 E(ANGL)=411.704 | | E(IMPR)=97.005 E(VDW )=17.366 E(CDIH)=33.312 E(NOE )=23.008 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1721.697 E(kin)=758.373 temperature=945.801 | | Etotal =963.324 grad(E)=104.110 E(BOND)=339.223 E(ANGL)=419.153 | | E(IMPR)=123.725 E(VDW )=18.162 E(CDIH)=37.548 E(NOE )=25.514 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1746.324 E(kin)=794.984 temperature=991.460 | | Etotal =951.340 grad(E)=99.963 E(BOND)=339.952 E(ANGL)=433.697 | | E(IMPR)=102.646 E(VDW )=19.291 E(CDIH)=36.493 E(NOE )=19.261 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1718.697 E(kin)=852.553 temperature=1063.256 | | Etotal =866.144 grad(E)=100.834 E(BOND)=274.279 E(ANGL)=420.671 | | E(IMPR)=93.893 E(VDW )=19.007 E(CDIH)=33.447 E(NOE )=24.847 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1716.915 E(kin)=783.599 temperature=977.261 | | Etotal =933.316 grad(E)=103.074 E(BOND)=323.942 E(ANGL)=439.401 | | E(IMPR)=98.488 E(VDW )=19.769 E(CDIH)=24.776 E(NOE )=26.939 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1688.131 E(kin)=821.067 temperature=1023.990 | | Etotal =867.064 grad(E)=97.579 E(BOND)=267.254 E(ANGL)=432.905 | | E(IMPR)=95.421 E(VDW )=20.405 E(CDIH)=33.477 E(NOE )=17.601 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1693.167 E(kin)=846.928 temperature=1056.241 | | Etotal =846.240 grad(E)=93.185 E(BOND)=269.019 E(ANGL)=412.438 | | E(IMPR)=85.862 E(VDW )=21.152 E(CDIH)=34.136 E(NOE )=23.633 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1734.110 E(kin)=771.365 temperature=962.004 | | Etotal =962.745 grad(E)=103.353 E(BOND)=338.924 E(ANGL)=426.195 | | E(IMPR)=121.700 E(VDW )=20.329 E(CDIH)=35.517 E(NOE )=20.080 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1726.737 E(kin)=804.801 temperature=1003.703 | | Etotal =921.936 grad(E)=102.302 E(BOND)=325.444 E(ANGL)=404.155 | | E(IMPR)=108.471 E(VDW )=20.119 E(CDIH)=46.804 E(NOE )=16.944 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1732.458 E(kin)=799.108 temperature=996.604 | | Etotal =933.350 grad(E)=100.869 E(BOND)=298.595 E(ANGL)=448.807 | | E(IMPR)=117.352 E(VDW )=18.661 E(CDIH)=37.261 E(NOE )=12.674 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1700.695 E(kin)=773.018 temperature=964.065 | | Etotal =927.678 grad(E)=101.448 E(BOND)=297.959 E(ANGL)=434.953 | | E(IMPR)=125.427 E(VDW )=18.488 E(CDIH)=38.956 E(NOE )=11.895 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1710.393 E(kin)=782.654 temperature=976.083 | | Etotal =927.739 grad(E)=101.539 E(BOND)=316.085 E(ANGL)=448.894 | | E(IMPR)=91.372 E(VDW )=18.157 E(CDIH)=43.616 E(NOE )=9.614 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1718.361 E(kin)=745.965 temperature=930.327 | | Etotal =972.396 grad(E)=103.008 E(BOND)=319.746 E(ANGL)=448.762 | | E(IMPR)=125.258 E(VDW )=17.879 E(CDIH)=47.368 E(NOE )=13.383 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1707.032 E(kin)=822.296 temperature=1025.522 | | Etotal =884.736 grad(E)=94.767 E(BOND)=279.243 E(ANGL)=408.903 | | E(IMPR)=120.550 E(VDW )=17.001 E(CDIH)=48.668 E(NOE )=10.373 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1715.467 E(kin)=814.873 temperature=1016.265 | | Etotal =900.594 grad(E)=97.363 E(BOND)=290.092 E(ANGL)=409.215 | | E(IMPR)=113.897 E(VDW )=17.588 E(CDIH)=51.525 E(NOE )=18.277 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1712.932 E(kin)=738.341 temperature=920.818 | | Etotal =974.591 grad(E)=104.720 E(BOND)=316.703 E(ANGL)=459.622 | | E(IMPR)=124.375 E(VDW )=17.710 E(CDIH)=43.890 E(NOE )=12.292 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1704.032 E(kin)=808.501 temperature=1008.318 | | Etotal =895.531 grad(E)=100.304 E(BOND)=275.204 E(ANGL)=426.086 | | E(IMPR)=121.684 E(VDW )=17.975 E(CDIH)=40.184 E(NOE )=14.398 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1701.799 E(kin)=805.875 temperature=1005.043 | | Etotal =895.925 grad(E)=103.504 E(BOND)=290.328 E(ANGL)=402.553 | | E(IMPR)=133.004 E(VDW )=19.303 E(CDIH)=32.936 E(NOE )=17.800 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1706.834 E(kin)=822.012 temperature=1025.167 | | Etotal =884.822 grad(E)=101.092 E(BOND)=304.503 E(ANGL)=401.237 | | E(IMPR)=109.505 E(VDW )=19.311 E(CDIH)=30.789 E(NOE )=19.477 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1721.208 E(kin)=808.757 temperature=1008.636 | | Etotal =912.452 grad(E)=101.503 E(BOND)=309.636 E(ANGL)=422.274 | | E(IMPR)=113.057 E(VDW )=18.604 E(CDIH)=31.845 E(NOE )=17.035 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1720.906 E(kin)=792.964 temperature=988.941 | | Etotal =927.942 grad(E)=106.541 E(BOND)=273.847 E(ANGL)=465.249 | | E(IMPR)=119.167 E(VDW )=17.003 E(CDIH)=35.445 E(NOE )=17.231 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1694.704 E(kin)=801.667 temperature=999.795 | | Etotal =893.037 grad(E)=102.819 E(BOND)=299.480 E(ANGL)=424.300 | | E(IMPR)=107.589 E(VDW )=17.053 E(CDIH)=34.313 E(NOE )=10.302 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1714.131 E(kin)=803.720 temperature=1002.355 | | Etotal =910.412 grad(E)=104.336 E(BOND)=286.238 E(ANGL)=440.172 | | E(IMPR)=116.788 E(VDW )=18.158 E(CDIH)=36.235 E(NOE )=12.820 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1736.724 E(kin)=811.134 temperature=1011.602 | | Etotal =925.589 grad(E)=105.556 E(BOND)=287.134 E(ANGL)=441.891 | | E(IMPR)=113.345 E(VDW )=18.405 E(CDIH)=44.152 E(NOE )=20.663 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1745.739 E(kin)=814.464 temperature=1015.755 | | Etotal =931.274 grad(E)=105.521 E(BOND)=310.611 E(ANGL)=424.512 | | E(IMPR)=114.643 E(VDW )=18.124 E(CDIH)=41.876 E(NOE )=21.509 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1742.808 E(kin)=763.170 temperature=951.784 | | Etotal =979.638 grad(E)=107.836 E(BOND)=325.758 E(ANGL)=459.692 | | E(IMPR)=123.964 E(VDW )=18.397 E(CDIH)=38.902 E(NOE )=12.925 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1744.121 E(kin)=761.063 temperature=949.156 | | Etotal =983.058 grad(E)=110.435 E(BOND)=346.515 E(ANGL)=430.490 | | E(IMPR)=135.677 E(VDW )=17.005 E(CDIH)=39.333 E(NOE )=14.038 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1738.840 E(kin)=798.185 temperature=995.453 | | Etotal =940.655 grad(E)=108.868 E(BOND)=280.943 E(ANGL)=448.023 | | E(IMPR)=139.632 E(VDW )=14.749 E(CDIH)=39.016 E(NOE )=18.291 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1716.196 E(kin)=857.698 temperature=1069.673 | | Etotal =858.499 grad(E)=100.748 E(BOND)=268.900 E(ANGL)=428.117 | | E(IMPR)=95.521 E(VDW )=14.812 E(CDIH)=30.738 E(NOE )=20.411 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1722.372 E(kin)=801.331 temperature=999.376 | | Etotal =921.040 grad(E)=106.075 E(BOND)=268.033 E(ANGL)=423.713 | | E(IMPR)=154.663 E(VDW )=15.425 E(CDIH)=37.039 E(NOE )=22.168 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1717.782 E(kin)=814.959 temperature=1016.372 | | Etotal =902.823 grad(E)=104.647 E(BOND)=274.915 E(ANGL)=432.441 | | E(IMPR)=128.612 E(VDW )=14.004 E(CDIH)=33.895 E(NOE )=18.956 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1692.595 E(kin)=841.228 temperature=1049.133 | | Etotal =851.368 grad(E)=98.717 E(BOND)=258.690 E(ANGL)=427.935 | | E(IMPR)=100.393 E(VDW )=14.115 E(CDIH)=31.311 E(NOE )=18.923 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1719.000 E(kin)=811.892 temperature=1012.546 | | Etotal =907.109 grad(E)=107.900 E(BOND)=291.172 E(ANGL)=433.346 | | E(IMPR)=113.443 E(VDW )=16.512 E(CDIH)=30.721 E(NOE )=21.915 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1696.739 E(kin)=811.535 temperature=1012.102 | | Etotal =885.204 grad(E)=104.850 E(BOND)=286.168 E(ANGL)=429.899 | | E(IMPR)=106.616 E(VDW )=17.534 E(CDIH)=28.316 E(NOE )=16.671 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1696.055 E(kin)=800.312 temperature=998.104 | | Etotal =895.743 grad(E)=102.414 E(BOND)=277.420 E(ANGL)=426.176 | | E(IMPR)=114.475 E(VDW )=18.652 E(CDIH)=30.937 E(NOE )=28.084 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1706.761 E(kin)=819.529 temperature=1022.072 | | Etotal =887.231 grad(E)=103.026 E(BOND)=283.076 E(ANGL)=424.302 | | E(IMPR)=98.112 E(VDW )=21.014 E(CDIH)=31.720 E(NOE )=29.007 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1711.859 E(kin)=783.798 temperature=977.510 | | Etotal =928.061 grad(E)=103.604 E(BOND)=323.019 E(ANGL)=421.723 | | E(IMPR)=114.938 E(VDW )=23.282 E(CDIH)=36.179 E(NOE )=8.920 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1721.643 E(kin)=758.007 temperature=945.344 | | Etotal =963.636 grad(E)=111.419 E(BOND)=315.109 E(ANGL)=409.072 | | E(IMPR)=160.264 E(VDW )=23.863 E(CDIH)=33.709 E(NOE )=21.620 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1727.377 E(kin)=822.258 temperature=1025.475 | | Etotal =905.118 grad(E)=104.758 E(BOND)=291.326 E(ANGL)=416.163 | | E(IMPR)=119.630 E(VDW )=25.865 E(CDIH)=32.073 E(NOE )=20.061 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1736.974 E(kin)=816.050 temperature=1017.732 | | Etotal =920.924 grad(E)=104.017 E(BOND)=308.367 E(ANGL)=398.376 | | E(IMPR)=135.272 E(VDW )=27.152 E(CDIH)=34.427 E(NOE )=17.331 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1718.430 E(kin)=778.734 temperature=971.195 | | Etotal =939.695 grad(E)=100.124 E(BOND)=343.781 E(ANGL)=422.870 | | E(IMPR)=94.384 E(VDW )=25.330 E(CDIH)=35.637 E(NOE )=17.693 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1725.360 E(kin)=780.832 temperature=973.811 | | Etotal =944.528 grad(E)=106.306 E(BOND)=280.085 E(ANGL)=470.508 | | E(IMPR)=119.363 E(VDW )=24.132 E(CDIH)=32.942 E(NOE )=17.497 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1699.716 E(kin)=816.488 temperature=1018.279 | | Etotal =883.228 grad(E)=99.185 E(BOND)=301.944 E(ANGL)=383.771 | | E(IMPR)=120.601 E(VDW )=23.834 E(CDIH)=28.448 E(NOE )=24.630 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1688.255 E(kin)=766.079 temperature=955.411 | | Etotal =922.176 grad(E)=101.151 E(BOND)=331.758 E(ANGL)=416.664 | | E(IMPR)=104.628 E(VDW )=22.757 E(CDIH)=23.890 E(NOE )=22.479 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1708.423 E(kin)=822.041 temperature=1025.205 | | Etotal =886.382 grad(E)=96.596 E(BOND)=278.164 E(ANGL)=415.793 | | E(IMPR)=116.889 E(VDW )=23.217 E(CDIH)=30.397 E(NOE )=21.923 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1736.557 E(kin)=815.258 temperature=1016.745 | | Etotal =921.299 grad(E)=102.688 E(BOND)=290.328 E(ANGL)=437.066 | | E(IMPR)=103.278 E(VDW )=23.944 E(CDIH)=36.022 E(NOE )=30.661 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1726.004 E(kin)=809.349 temperature=1009.375 | | Etotal =916.655 grad(E)=99.022 E(BOND)=260.232 E(ANGL)=440.247 | | E(IMPR)=140.119 E(VDW )=23.269 E(CDIH)=36.732 E(NOE )=16.057 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1713.838 E(kin)=810.742 temperature=1011.113 | | Etotal =903.096 grad(E)=98.132 E(BOND)=274.492 E(ANGL)=441.154 | | E(IMPR)=108.729 E(VDW )=22.064 E(CDIH)=34.388 E(NOE )=22.269 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1712.395 E(kin)=780.581 temperature=973.498 | | Etotal =931.813 grad(E)=98.841 E(BOND)=321.133 E(ANGL)=432.604 | | E(IMPR)=108.024 E(VDW )=20.953 E(CDIH)=26.162 E(NOE )=22.938 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1728.329 E(kin)=777.494 temperature=969.647 | | Etotal =950.835 grad(E)=98.811 E(BOND)=320.415 E(ANGL)=451.619 | | E(IMPR)=112.493 E(VDW )=20.783 E(CDIH)=26.030 E(NOE )=19.496 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1723.542 E(kin)=843.116 temperature=1051.487 | | Etotal =880.426 grad(E)=96.978 E(BOND)=307.366 E(ANGL)=363.860 | | E(IMPR)=123.866 E(VDW )=18.786 E(CDIH)=33.033 E(NOE )=33.516 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1719.691 E(kin)=825.630 temperature=1029.680 | | Etotal =894.061 grad(E)=100.454 E(BOND)=348.864 E(ANGL)=358.741 | | E(IMPR)=108.916 E(VDW )=19.003 E(CDIH)=34.832 E(NOE )=23.705 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1709.907 E(kin)=820.614 temperature=1023.425 | | Etotal =889.293 grad(E)=95.871 E(BOND)=335.861 E(ANGL)=370.928 | | E(IMPR)=102.527 E(VDW )=20.093 E(CDIH)=35.043 E(NOE )=24.841 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1723.851 E(kin)=883.062 temperature=1101.306 | | Etotal =840.789 grad(E)=94.120 E(BOND)=283.549 E(ANGL)=385.157 | | E(IMPR)=95.200 E(VDW )=21.453 E(CDIH)=30.000 E(NOE )=25.430 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1710.734 E(kin)=807.544 temperature=1007.124 | | Etotal =903.190 grad(E)=99.435 E(BOND)=291.367 E(ANGL)=391.722 | | E(IMPR)=140.488 E(VDW )=21.211 E(CDIH)=26.594 E(NOE )=31.808 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1716.564 E(kin)=815.163 temperature=1016.627 | | Etotal =901.401 grad(E)=96.689 E(BOND)=279.122 E(ANGL)=432.855 | | E(IMPR)=122.209 E(VDW )=20.471 E(CDIH)=32.004 E(NOE )=14.740 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1711.727 E(kin)=869.964 temperature=1084.971 | | Etotal =841.763 grad(E)=98.648 E(BOND)=262.027 E(ANGL)=381.540 | | E(IMPR)=112.045 E(VDW )=20.506 E(CDIH)=42.300 E(NOE )=23.345 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1733.430 E(kin)=850.952 temperature=1061.261 | | Etotal =882.478 grad(E)=96.317 E(BOND)=300.857 E(ANGL)=384.110 | | E(IMPR)=114.578 E(VDW )=22.542 E(CDIH)=42.741 E(NOE )=17.649 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1715.941 E(kin)=823.661 temperature=1027.225 | | Etotal =892.280 grad(E)=97.383 E(BOND)=303.766 E(ANGL)=395.277 | | E(IMPR)=106.992 E(VDW )=19.971 E(CDIH)=41.441 E(NOE )=24.833 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1740.174 E(kin)=796.594 temperature=993.468 | | Etotal =943.581 grad(E)=103.279 E(BOND)=337.349 E(ANGL)=417.927 | | E(IMPR)=111.770 E(VDW )=21.425 E(CDIH)=37.437 E(NOE )=17.673 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1710.141 E(kin)=822.546 temperature=1025.834 | | Etotal =887.595 grad(E)=94.108 E(BOND)=291.329 E(ANGL)=426.308 | | E(IMPR)=94.063 E(VDW )=20.132 E(CDIH)=32.511 E(NOE )=23.252 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1722.751 E(kin)=800.570 temperature=998.426 | | Etotal =922.182 grad(E)=99.310 E(BOND)=310.751 E(ANGL)=425.424 | | E(IMPR)=116.364 E(VDW )=19.198 E(CDIH)=34.843 E(NOE )=15.601 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1697.452 E(kin)=791.262 temperature=986.818 | | Etotal =906.190 grad(E)=95.443 E(BOND)=296.069 E(ANGL)=429.063 | | E(IMPR)=103.562 E(VDW )=18.656 E(CDIH)=39.977 E(NOE )=18.864 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1708.805 E(kin)=820.182 temperature=1022.885 | | Etotal =888.623 grad(E)=100.703 E(BOND)=317.109 E(ANGL)=386.599 | | E(IMPR)=123.337 E(VDW )=18.463 E(CDIH)=27.705 E(NOE )=15.410 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1695.616 E(kin)=814.186 temperature=1015.408 | | Etotal =881.430 grad(E)=95.071 E(BOND)=285.246 E(ANGL)=412.111 | | E(IMPR)=110.693 E(VDW )=19.559 E(CDIH)=31.583 E(NOE )=22.239 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1700.852 E(kin)=839.319 temperature=1046.752 | | Etotal =861.533 grad(E)=100.011 E(BOND)=296.986 E(ANGL)=384.995 | | E(IMPR)=116.986 E(VDW )=18.976 E(CDIH)=20.412 E(NOE )=23.179 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1701.564 E(kin)=839.887 temperature=1047.460 | | Etotal =861.677 grad(E)=97.202 E(BOND)=270.091 E(ANGL)=419.145 | | E(IMPR)=111.360 E(VDW )=19.254 E(CDIH)=21.097 E(NOE )=20.731 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1686.505 E(kin)=768.993 temperature=959.045 | | Etotal =917.512 grad(E)=102.460 E(BOND)=323.642 E(ANGL)=439.259 | | E(IMPR)=92.842 E(VDW )=18.490 E(CDIH)=20.151 E(NOE )=23.129 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1673.870 E(kin)=835.324 temperature=1041.770 | | Etotal =838.546 grad(E)=95.573 E(BOND)=286.933 E(ANGL)=410.970 | | E(IMPR)=85.259 E(VDW )=16.263 E(CDIH)=21.250 E(NOE )=17.871 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1693.408 E(kin)=794.345 temperature=990.663 | | Etotal =899.063 grad(E)=100.495 E(BOND)=333.287 E(ANGL)=391.370 | | E(IMPR)=110.139 E(VDW )=16.407 E(CDIH)=30.036 E(NOE )=17.825 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1709.106 E(kin)=858.670 temperature=1070.886 | | Etotal =850.436 grad(E)=96.666 E(BOND)=300.012 E(ANGL)=370.165 | | E(IMPR)=115.579 E(VDW )=16.443 E(CDIH)=25.519 E(NOE )=22.718 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1701.950 E(kin)=818.859 temperature=1021.236 | | Etotal =883.091 grad(E)=100.493 E(BOND)=273.517 E(ANGL)=432.393 | | E(IMPR)=115.619 E(VDW )=16.444 E(CDIH)=27.038 E(NOE )=18.081 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1704.400 E(kin)=806.745 temperature=1006.127 | | Etotal =897.655 grad(E)=102.586 E(BOND)=329.498 E(ANGL)=389.985 | | E(IMPR)=102.272 E(VDW )=16.911 E(CDIH)=33.522 E(NOE )=25.467 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1735.469 E(kin)=797.237 temperature=994.269 | | Etotal =938.232 grad(E)=104.347 E(BOND)=316.527 E(ANGL)=420.125 | | E(IMPR)=117.900 E(VDW )=17.640 E(CDIH)=26.002 E(NOE )=40.040 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1712.035 E(kin)=802.109 temperature=1000.346 | | Etotal =909.926 grad(E)=102.394 E(BOND)=331.307 E(ANGL)=392.875 | | E(IMPR)=108.219 E(VDW )=18.716 E(CDIH)=29.126 E(NOE )=29.682 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1711.757 E(kin)=818.631 temperature=1020.952 | | Etotal =893.126 grad(E)=97.604 E(BOND)=303.501 E(ANGL)=417.441 | | E(IMPR)=104.307 E(VDW )=18.747 E(CDIH)=30.252 E(NOE )=18.878 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1707.834 E(kin)=839.106 temperature=1046.487 | | Etotal =868.728 grad(E)=98.249 E(BOND)=285.952 E(ANGL)=411.911 | | E(IMPR)=90.837 E(VDW )=18.060 E(CDIH)=37.075 E(NOE )=24.894 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1707.061 E(kin)=835.378 temperature=1041.838 | | Etotal =871.683 grad(E)=100.436 E(BOND)=297.347 E(ANGL)=412.731 | | E(IMPR)=103.314 E(VDW )=15.032 E(CDIH)=36.296 E(NOE )=6.963 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1703.670 E(kin)=795.701 temperature=992.354 | | Etotal =907.970 grad(E)=100.164 E(BOND)=338.495 E(ANGL)=390.005 | | E(IMPR)=100.910 E(VDW )=14.915 E(CDIH)=44.936 E(NOE )=18.709 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1726.610 E(kin)=753.129 temperature=939.261 | | Etotal =973.481 grad(E)=101.491 E(BOND)=351.230 E(ANGL)=457.472 | | E(IMPR)=79.348 E(VDW )=13.606 E(CDIH)=46.874 E(NOE )=24.952 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1730.911 E(kin)=806.451 temperature=1005.761 | | Etotal =924.459 grad(E)=103.194 E(BOND)=291.220 E(ANGL)=427.911 | | E(IMPR)=132.734 E(VDW )=13.411 E(CDIH)=38.441 E(NOE )=20.744 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1722.123 E(kin)=743.676 temperature=927.471 | | Etotal =978.447 grad(E)=106.364 E(BOND)=323.490 E(ANGL)=456.896 | | E(IMPR)=126.815 E(VDW )=13.133 E(CDIH)=36.398 E(NOE )=21.716 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1706.415 E(kin)=861.029 temperature=1073.828 | | Etotal =845.386 grad(E)=97.773 E(BOND)=300.925 E(ANGL)=368.649 | | E(IMPR)=114.531 E(VDW )=15.048 E(CDIH)=38.574 E(NOE )=7.660 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1707.883 E(kin)=811.406 temperature=1011.941 | | Etotal =896.477 grad(E)=98.879 E(BOND)=275.875 E(ANGL)=432.322 | | E(IMPR)=120.508 E(VDW )=15.114 E(CDIH)=35.056 E(NOE )=17.602 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1699.745 E(kin)=848.710 temperature=1058.464 | | Etotal =851.035 grad(E)=94.242 E(BOND)=256.593 E(ANGL)=419.841 | | E(IMPR)=112.071 E(VDW )=17.598 E(CDIH)=25.791 E(NOE )=19.141 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1682.139 E(kin)=785.799 temperature=980.006 | | Etotal =896.340 grad(E)=98.650 E(BOND)=336.973 E(ANGL)=382.466 | | E(IMPR)=96.491 E(VDW )=18.252 E(CDIH)=24.256 E(NOE )=37.901 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1712.859 E(kin)=765.680 temperature=954.914 | | Etotal =947.179 grad(E)=107.643 E(BOND)=337.173 E(ANGL)=414.017 | | E(IMPR)=129.664 E(VDW )=19.542 E(CDIH)=25.367 E(NOE )=21.415 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1706.535 E(kin)=772.893 temperature=963.909 | | Etotal =933.642 grad(E)=102.847 E(BOND)=287.333 E(ANGL)=454.976 | | E(IMPR)=111.724 E(VDW )=18.114 E(CDIH)=39.473 E(NOE )=22.022 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1708.439 E(kin)=779.054 temperature=971.594 | | Etotal =929.384 grad(E)=99.400 E(BOND)=310.984 E(ANGL)=428.300 | | E(IMPR)=114.690 E(VDW )=17.897 E(CDIH)=31.335 E(NOE )=26.178 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1710.844 E(kin)=789.951 temperature=985.183 | | Etotal =920.893 grad(E)=103.213 E(BOND)=289.306 E(ANGL)=452.505 | | E(IMPR)=113.379 E(VDW )=18.348 E(CDIH)=28.599 E(NOE )=18.756 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1717.265 E(kin)=849.163 temperature=1059.029 | | Etotal =868.102 grad(E)=100.654 E(BOND)=241.230 E(ANGL)=429.213 | | E(IMPR)=125.295 E(VDW )=16.940 E(CDIH)=29.816 E(NOE )=25.609 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1692.396 E(kin)=846.544 temperature=1055.763 | | Etotal =845.852 grad(E)=95.948 E(BOND)=291.903 E(ANGL)=391.370 | | E(IMPR)=106.225 E(VDW )=15.920 E(CDIH)=24.763 E(NOE )=15.671 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1731.259 E(kin)=830.769 temperature=1036.090 | | Etotal =900.489 grad(E)=101.621 E(BOND)=292.129 E(ANGL)=427.276 | | E(IMPR)=120.976 E(VDW )=15.893 E(CDIH)=24.287 E(NOE )=19.929 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1698.791 E(kin)=822.235 temperature=1025.447 | | Etotal =876.556 grad(E)=99.014 E(BOND)=282.324 E(ANGL)=420.633 | | E(IMPR)=115.352 E(VDW )=14.499 E(CDIH)=27.709 E(NOE )=16.039 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1682.155 E(kin)=800.582 temperature=998.442 | | Etotal =881.573 grad(E)=96.895 E(BOND)=305.124 E(ANGL)=391.704 | | E(IMPR)=127.574 E(VDW )=14.152 E(CDIH)=25.167 E(NOE )=17.852 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1688.383 E(kin)=800.527 temperature=998.373 | | Etotal =887.856 grad(E)=99.149 E(BOND)=291.376 E(ANGL)=425.136 | | E(IMPR)=111.216 E(VDW )=14.251 E(CDIH)=26.152 E(NOE )=19.725 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1712.541 E(kin)=803.466 temperature=1002.039 | | Etotal =909.075 grad(E)=102.462 E(BOND)=303.365 E(ANGL)=414.039 | | E(IMPR)=131.422 E(VDW )=15.673 E(CDIH)=28.619 E(NOE )=15.956 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1694.349 E(kin)=786.887 temperature=981.362 | | Etotal =907.462 grad(E)=100.958 E(BOND)=342.478 E(ANGL)=387.017 | | E(IMPR)=112.135 E(VDW )=14.976 E(CDIH)=34.972 E(NOE )=15.883 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1696.296 E(kin)=801.043 temperature=999.016 | | Etotal =895.254 grad(E)=100.329 E(BOND)=300.818 E(ANGL)=456.172 | | E(IMPR)=79.597 E(VDW )=15.665 E(CDIH)=27.243 E(NOE )=15.759 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1695.384 E(kin)=787.349 temperature=981.938 | | Etotal =908.035 grad(E)=96.740 E(BOND)=328.899 E(ANGL)=430.043 | | E(IMPR)=90.997 E(VDW )=15.912 E(CDIH)=21.202 E(NOE )=20.982 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1689.352 E(kin)=778.324 temperature=970.682 | | Etotal =911.028 grad(E)=101.730 E(BOND)=331.279 E(ANGL)=397.235 | | E(IMPR)=118.739 E(VDW )=17.306 E(CDIH)=27.366 E(NOE )=19.103 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1694.891 E(kin)=826.879 temperature=1031.237 | | Etotal =868.013 grad(E)=96.481 E(BOND)=281.014 E(ANGL)=396.600 | | E(IMPR)=127.250 E(VDW )=18.161 E(CDIH)=35.348 E(NOE )=9.640 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1713.805 E(kin)=806.558 temperature=1005.894 | | Etotal =907.248 grad(E)=99.400 E(BOND)=316.026 E(ANGL)=406.450 | | E(IMPR)=120.412 E(VDW )=18.670 E(CDIH)=37.486 E(NOE )=8.204 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1711.090 E(kin)=763.696 temperature=952.440 | | Etotal =947.393 grad(E)=104.281 E(BOND)=322.763 E(ANGL)=441.582 | | E(IMPR)=115.080 E(VDW )=18.285 E(CDIH)=31.742 E(NOE )=17.942 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1704.494 E(kin)=816.546 temperature=1018.351 | | Etotal =887.948 grad(E)=99.373 E(BOND)=301.758 E(ANGL)=414.202 | | E(IMPR)=100.275 E(VDW )=19.475 E(CDIH)=35.445 E(NOE )=16.794 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1721.769 E(kin)=777.221 temperature=969.307 | | Etotal =944.548 grad(E)=102.998 E(BOND)=300.343 E(ANGL)=439.682 | | E(IMPR)=125.925 E(VDW )=20.348 E(CDIH)=35.657 E(NOE )=22.593 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1708.387 E(kin)=753.168 temperature=939.310 | | Etotal =955.218 grad(E)=104.239 E(BOND)=301.015 E(ANGL)=452.219 | | E(IMPR)=139.468 E(VDW )=21.384 E(CDIH)=28.963 E(NOE )=12.169 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1695.663 E(kin)=810.209 temperature=1010.448 | | Etotal =885.454 grad(E)=98.695 E(BOND)=264.867 E(ANGL)=410.074 | | E(IMPR)=130.554 E(VDW )=20.335 E(CDIH)=39.310 E(NOE )=20.314 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1715.909 E(kin)=803.445 temperature=1002.012 | | Etotal =912.464 grad(E)=99.610 E(BOND)=310.260 E(ANGL)=422.791 | | E(IMPR)=97.233 E(VDW )=20.009 E(CDIH)=33.274 E(NOE )=28.897 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1727.791 E(kin)=825.092 temperature=1029.009 | | Etotal =902.699 grad(E)=102.476 E(BOND)=289.750 E(ANGL)=400.680 | | E(IMPR)=142.179 E(VDW )=18.583 E(CDIH)=30.170 E(NOE )=21.337 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1759.637 E(kin)=797.422 temperature=994.501 | | Etotal =962.214 grad(E)=104.939 E(BOND)=344.374 E(ANGL)=419.351 | | E(IMPR)=107.598 E(VDW )=17.158 E(CDIH)=38.889 E(NOE )=34.844 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1733.350 E(kin)=825.104 temperature=1029.025 | | Etotal =908.246 grad(E)=102.864 E(BOND)=299.513 E(ANGL)=402.556 | | E(IMPR)=126.599 E(VDW )=16.839 E(CDIH)=34.372 E(NOE )=28.366 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3160.151 E(kin)=791.139 temperature=986.664 | | Etotal =2369.013 grad(E)=132.365 E(BOND)=298.554 E(ANGL)=433.864 | | E(IMPR)=140.272 E(VDW )=10.461 E(CDIH)=1459.780 E(NOE )=26.081 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1599.593 E(kin)=738.782 temperature=921.368 | | Etotal =860.811 grad(E)=79.801 E(BOND)=220.931 E(ANGL)=378.854 | | E(IMPR)=91.886 E(VDW )=13.197 E(CDIH)=64.416 E(NOE )=91.527 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969862 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1604.177 E(kin)=738.782 temperature=921.368 | | Etotal =865.395 grad(E)=79.801 E(BOND)=220.931 E(ANGL)=378.854 | | E(IMPR)=91.886 E(VDW )=17.781 E(CDIH)=64.416 E(NOE )=91.527 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1517.222 E(kin)=772.473 temperature=963.386 | | Etotal =744.749 grad(E)=76.642 E(BOND)=175.544 E(ANGL)=359.751 | | E(IMPR)=76.615 E(VDW )=16.153 E(CDIH)=31.589 E(NOE )=85.097 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07043 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1522.723 E(kin)=772.473 temperature=963.386 | | Etotal =750.250 grad(E)=76.646 E(BOND)=175.544 E(ANGL)=359.751 | | E(IMPR)=76.615 E(VDW )=21.654 E(CDIH)=31.589 E(NOE )=85.097 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1436.046 E(kin)=672.508 temperature=838.715 | | Etotal =763.538 grad(E)=76.842 E(BOND)=218.623 E(ANGL)=341.757 | | E(IMPR)=66.781 E(VDW )=9.121 E(CDIH)=35.794 E(NOE )=91.462 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986723 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1438.660 E(kin)=672.508 temperature=838.715 | | Etotal =766.152 grad(E)=76.843 E(BOND)=218.623 E(ANGL)=341.757 | | E(IMPR)=66.781 E(VDW )=11.735 E(CDIH)=35.794 E(NOE )=91.462 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1325.034 E(kin)=613.758 temperature=765.445 | | Etotal =711.276 grad(E)=75.924 E(BOND)=210.343 E(ANGL)=329.274 | | E(IMPR)=69.004 E(VDW )=12.685 E(CDIH)=36.405 E(NOE )=53.565 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956806 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1328.757 E(kin)=613.758 temperature=765.445 | | Etotal =714.999 grad(E)=75.929 E(BOND)=210.343 E(ANGL)=329.274 | | E(IMPR)=69.004 E(VDW )=16.408 E(CDIH)=36.405 E(NOE )=53.565 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1292.540 E(kin)=642.888 temperature=801.774 | | Etotal =649.652 grad(E)=78.390 E(BOND)=180.559 E(ANGL)=286.495 | | E(IMPR)=76.113 E(VDW )=17.559 E(CDIH)=21.153 E(NOE )=67.773 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06903 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1297.606 E(kin)=642.888 temperature=801.774 | | Etotal =654.718 grad(E)=78.397 E(BOND)=180.559 E(ANGL)=286.495 | | E(IMPR)=76.113 E(VDW )=22.625 E(CDIH)=21.153 E(NOE )=67.773 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1261.250 E(kin)=594.508 temperature=741.438 | | Etotal =666.742 grad(E)=76.085 E(BOND)=177.616 E(ANGL)=285.423 | | E(IMPR)=75.870 E(VDW )=35.284 E(CDIH)=30.696 E(NOE )=61.852 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05920 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1272.584 E(kin)=594.508 temperature=741.438 | | Etotal =678.076 grad(E)=76.088 E(BOND)=177.616 E(ANGL)=285.423 | | E(IMPR)=75.870 E(VDW )=46.618 E(CDIH)=30.696 E(NOE )=61.852 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1180.662 E(kin)=507.794 temperature=633.293 | | Etotal =672.868 grad(E)=78.191 E(BOND)=212.748 E(ANGL)=276.219 | | E(IMPR)=70.365 E(VDW )=37.442 E(CDIH)=31.134 E(NOE )=44.960 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974296 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1192.244 E(kin)=507.794 temperature=633.293 | | Etotal =684.450 grad(E)=78.199 E(BOND)=212.748 E(ANGL)=276.219 | | E(IMPR)=70.365 E(VDW )=49.024 E(CDIH)=31.134 E(NOE )=44.960 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1093.903 E(kin)=485.726 temperature=605.771 | | Etotal =608.177 grad(E)=73.793 E(BOND)=179.750 E(ANGL)=252.845 | | E(IMPR)=59.227 E(VDW )=37.946 E(CDIH)=22.569 E(NOE )=55.840 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00962 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1104.973 E(kin)=485.726 temperature=605.771 | | Etotal =619.247 grad(E)=73.810 E(BOND)=179.750 E(ANGL)=252.845 | | E(IMPR)=59.227 E(VDW )=49.016 E(CDIH)=22.569 E(NOE )=55.840 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1018.360 E(kin)=433.956 temperature=541.206 | | Etotal =584.404 grad(E)=68.471 E(BOND)=155.965 E(ANGL)=257.190 | | E(IMPR)=51.808 E(VDW )=29.228 E(CDIH)=13.477 E(NOE )=76.735 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984011 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1025.230 E(kin)=433.956 temperature=541.206 | | Etotal =591.274 grad(E)=68.476 E(BOND)=155.965 E(ANGL)=257.190 | | E(IMPR)=51.808 E(VDW )=36.098 E(CDIH)=13.477 E(NOE )=76.735 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=901.345 E(kin)=436.943 temperature=544.931 | | Etotal =464.402 grad(E)=64.948 E(BOND)=129.238 E(ANGL)=182.966 | | E(IMPR)=52.847 E(VDW )=27.741 E(CDIH)=12.986 E(NOE )=58.623 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08986 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=907.843 E(kin)=436.943 temperature=544.931 | | Etotal =470.900 grad(E)=64.981 E(BOND)=129.238 E(ANGL)=182.966 | | E(IMPR)=52.847 E(VDW )=34.240 E(CDIH)=12.986 E(NOE )=58.623 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=837.179 E(kin)=350.481 temperature=437.101 | | Etotal =486.697 grad(E)=63.716 E(BOND)=138.319 E(ANGL)=199.481 | | E(IMPR)=48.364 E(VDW )=26.227 E(CDIH)=38.401 E(NOE )=35.905 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971335 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=842.494 E(kin)=350.481 temperature=437.101 | | Etotal =492.013 grad(E)=63.725 E(BOND)=138.319 E(ANGL)=199.481 | | E(IMPR)=48.364 E(VDW )=31.543 E(CDIH)=38.401 E(NOE )=35.905 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=764.158 E(kin)=324.683 temperature=404.927 | | Etotal =439.475 grad(E)=60.962 E(BOND)=111.146 E(ANGL)=171.895 | | E(IMPR)=46.748 E(VDW )=30.039 E(CDIH)=35.925 E(NOE )=43.723 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01232 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=769.615 E(kin)=324.683 temperature=404.927 | | Etotal =444.932 grad(E)=60.988 E(BOND)=111.146 E(ANGL)=171.895 | | E(IMPR)=46.748 E(VDW )=35.495 E(CDIH)=35.925 E(NOE )=43.723 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=683.362 E(kin)=275.916 temperature=344.107 | | Etotal =407.446 grad(E)=56.927 E(BOND)=109.416 E(ANGL)=151.374 | | E(IMPR)=35.721 E(VDW )=36.549 E(CDIH)=31.819 E(NOE )=42.567 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983164 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=689.900 E(kin)=275.916 temperature=344.107 | | Etotal =413.984 grad(E)=56.917 E(BOND)=109.416 E(ANGL)=151.374 | | E(IMPR)=35.721 E(VDW )=43.087 E(CDIH)=31.819 E(NOE )=42.567 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=599.422 E(kin)=240.215 temperature=299.583 | | Etotal =359.207 grad(E)=53.822 E(BOND)=89.297 E(ANGL)=133.104 | | E(IMPR)=34.679 E(VDW )=17.561 E(CDIH)=35.844 E(NOE )=48.722 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998609 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=601.667 E(kin)=240.215 temperature=299.583 | | Etotal =361.452 grad(E)=53.813 E(BOND)=89.297 E(ANGL)=133.104 | | E(IMPR)=34.679 E(VDW )=19.806 E(CDIH)=35.844 E(NOE )=48.722 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=514.747 E(kin)=206.145 temperature=257.092 | | Etotal =308.602 grad(E)=48.636 E(BOND)=70.179 E(ANGL)=109.660 | | E(IMPR)=30.559 E(VDW )=20.783 E(CDIH)=30.291 E(NOE )=47.129 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02837 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=516.429 E(kin)=206.145 temperature=257.092 | | Etotal =310.284 grad(E)=48.595 E(BOND)=70.179 E(ANGL)=109.660 | | E(IMPR)=30.559 E(VDW )=22.465 E(CDIH)=30.291 E(NOE )=47.129 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=442.973 E(kin)=158.691 temperature=197.911 | | Etotal =284.282 grad(E)=46.708 E(BOND)=68.628 E(ANGL)=94.862 | | E(IMPR)=25.965 E(VDW )=14.557 E(CDIH)=28.997 E(NOE )=51.273 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989554 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=443.534 E(kin)=158.691 temperature=197.911 | | Etotal =284.842 grad(E)=46.723 E(BOND)=68.628 E(ANGL)=94.862 | | E(IMPR)=25.965 E(VDW )=15.118 E(CDIH)=28.997 E(NOE )=51.273 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=356.522 E(kin)=116.632 temperature=145.457 | | Etotal =239.889 grad(E)=39.941 E(BOND)=46.267 E(ANGL)=87.000 | | E(IMPR)=16.134 E(VDW )=14.899 E(CDIH)=25.979 E(NOE )=49.609 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969716 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=357.355 E(kin)=116.632 temperature=145.457 | | Etotal =240.723 grad(E)=39.966 E(BOND)=46.267 E(ANGL)=87.000 | | E(IMPR)=16.134 E(VDW )=15.733 E(CDIH)=25.979 E(NOE )=49.609 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=270.468 E(kin)=84.035 temperature=104.804 | | Etotal =186.433 grad(E)=31.694 E(BOND)=32.827 E(ANGL)=52.763 | | E(IMPR)=13.474 E(VDW )=7.863 E(CDIH)=26.592 E(NOE )=52.916 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04804 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =136.031 grad(E)=2.858 E(BOND)=5.786 E(ANGL)=19.136 | | E(IMPR)=3.237 E(VDW )=31.856 E(CDIH)=23.782 E(NOE )=52.236 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =131.818 grad(E)=1.427 E(BOND)=5.388 E(ANGL)=18.803 | | E(IMPR)=2.633 E(VDW )=27.345 E(CDIH)=22.920 E(NOE )=54.729 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =129.572 grad(E)=1.397 E(BOND)=4.963 E(ANGL)=18.965 | | E(IMPR)=2.600 E(VDW )=24.864 E(CDIH)=23.271 E(NOE )=54.909 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =127.585 grad(E)=0.997 E(BOND)=4.642 E(ANGL)=17.983 | | E(IMPR)=2.531 E(VDW )=23.969 E(CDIH)=23.670 E(NOE )=54.789 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =126.247 grad(E)=1.182 E(BOND)=4.491 E(ANGL)=18.143 | | E(IMPR)=2.334 E(VDW )=23.805 E(CDIH)=23.309 E(NOE )=54.164 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =125.060 grad(E)=0.979 E(BOND)=4.540 E(ANGL)=18.066 | | E(IMPR)=2.501 E(VDW )=23.568 E(CDIH)=23.727 E(NOE )=52.657 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =124.131 grad(E)=1.157 E(BOND)=4.545 E(ANGL)=18.617 | | E(IMPR)=2.482 E(VDW )=23.270 E(CDIH)=23.581 E(NOE )=51.637 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =123.503 grad(E)=1.275 E(BOND)=4.448 E(ANGL)=18.642 | | E(IMPR)=2.465 E(VDW )=23.164 E(CDIH)=23.295 E(NOE )=51.489 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =123.070 grad(E)=0.712 E(BOND)=4.227 E(ANGL)=18.344 | | E(IMPR)=2.371 E(VDW )=23.013 E(CDIH)=23.091 E(NOE )=52.026 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =122.506 grad(E)=0.917 E(BOND)=4.218 E(ANGL)=18.053 | | E(IMPR)=2.258 E(VDW )=22.707 E(CDIH)=22.806 E(NOE )=52.464 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =122.162 grad(E)=0.663 E(BOND)=4.096 E(ANGL)=17.805 | | E(IMPR)=2.315 E(VDW )=22.921 E(CDIH)=22.605 E(NOE )=52.421 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =121.825 grad(E)=0.515 E(BOND)=4.193 E(ANGL)=18.010 | | E(IMPR)=2.358 E(VDW )=22.801 E(CDIH)=22.844 E(NOE )=51.619 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =121.501 grad(E)=0.635 E(BOND)=4.416 E(ANGL)=18.128 | | E(IMPR)=2.392 E(VDW )=22.725 E(CDIH)=22.807 E(NOE )=51.032 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =121.152 grad(E)=0.701 E(BOND)=4.347 E(ANGL)=17.964 | | E(IMPR)=2.312 E(VDW )=22.700 E(CDIH)=22.388 E(NOE )=51.441 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =120.908 grad(E)=0.547 E(BOND)=4.161 E(ANGL)=18.035 | | E(IMPR)=2.297 E(VDW )=22.607 E(CDIH)=22.358 E(NOE )=51.450 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =120.645 grad(E)=0.569 E(BOND)=4.067 E(ANGL)=18.028 | | E(IMPR)=2.310 E(VDW )=22.266 E(CDIH)=22.282 E(NOE )=51.693 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =120.435 grad(E)=0.524 E(BOND)=4.118 E(ANGL)=18.067 | | E(IMPR)=2.326 E(VDW )=21.834 E(CDIH)=22.348 E(NOE )=51.742 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =120.195 grad(E)=0.519 E(BOND)=4.106 E(ANGL)=18.196 | | E(IMPR)=2.327 E(VDW )=21.536 E(CDIH)=22.721 E(NOE )=51.310 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =120.075 grad(E)=0.288 E(BOND)=4.100 E(ANGL)=18.062 | | E(IMPR)=2.309 E(VDW )=21.555 E(CDIH)=22.820 E(NOE )=51.228 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =119.980 grad(E)=0.261 E(BOND)=4.136 E(ANGL)=17.971 | | E(IMPR)=2.291 E(VDW )=21.461 E(CDIH)=22.944 E(NOE )=51.177 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =119.877 grad(E)=0.395 E(BOND)=4.197 E(ANGL)=17.939 | | E(IMPR)=2.344 E(VDW )=21.291 E(CDIH)=22.918 E(NOE )=51.187 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =119.761 grad(E)=0.234 E(BOND)=4.156 E(ANGL)=17.798 | | E(IMPR)=2.335 E(VDW )=21.296 E(CDIH)=22.797 E(NOE )=51.380 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =119.622 grad(E)=0.468 E(BOND)=4.228 E(ANGL)=17.794 | | E(IMPR)=2.289 E(VDW )=20.974 E(CDIH)=22.631 E(NOE )=51.706 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =119.464 grad(E)=0.321 E(BOND)=4.144 E(ANGL)=17.600 | | E(IMPR)=2.290 E(VDW )=20.961 E(CDIH)=22.716 E(NOE )=51.753 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =119.252 grad(E)=0.506 E(BOND)=4.145 E(ANGL)=17.437 | | E(IMPR)=2.288 E(VDW )=20.711 E(CDIH)=22.597 E(NOE )=52.074 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =119.031 grad(E)=0.416 E(BOND)=4.079 E(ANGL)=17.488 | | E(IMPR)=2.351 E(VDW )=20.397 E(CDIH)=22.732 E(NOE )=51.984 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =118.837 grad(E)=0.455 E(BOND)=4.166 E(ANGL)=17.518 | | E(IMPR)=2.331 E(VDW )=20.263 E(CDIH)=22.658 E(NOE )=51.901 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =118.682 grad(E)=0.330 E(BOND)=4.029 E(ANGL)=17.482 | | E(IMPR)=2.313 E(VDW )=20.348 E(CDIH)=22.480 E(NOE )=52.031 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =118.546 grad(E)=0.440 E(BOND)=3.993 E(ANGL)=17.507 | | E(IMPR)=2.331 E(VDW )=20.287 E(CDIH)=22.590 E(NOE )=51.839 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =118.424 grad(E)=0.290 E(BOND)=4.015 E(ANGL)=17.668 | | E(IMPR)=2.335 E(VDW )=20.255 E(CDIH)=22.620 E(NOE )=51.532 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =118.329 grad(E)=0.375 E(BOND)=4.020 E(ANGL)=17.851 | | E(IMPR)=2.305 E(VDW )=20.253 E(CDIH)=22.563 E(NOE )=51.337 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =118.246 grad(E)=0.266 E(BOND)=4.011 E(ANGL)=17.953 | | E(IMPR)=2.310 E(VDW )=20.360 E(CDIH)=22.438 E(NOE )=51.174 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0001 ----------------------- | Etotal =118.199 grad(E)=0.177 E(BOND)=3.982 E(ANGL)=17.942 | | E(IMPR)=2.342 E(VDW )=20.483 E(CDIH)=22.388 E(NOE )=51.063 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =118.160 grad(E)=0.202 E(BOND)=3.951 E(ANGL)=17.839 | | E(IMPR)=2.340 E(VDW )=20.600 E(CDIH)=22.368 E(NOE )=51.062 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =118.109 grad(E)=0.209 E(BOND)=3.962 E(ANGL)=17.847 | | E(IMPR)=2.327 E(VDW )=20.582 E(CDIH)=22.337 E(NOE )=51.055 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =118.064 grad(E)=0.176 E(BOND)=3.981 E(ANGL)=17.790 | | E(IMPR)=2.342 E(VDW )=20.451 E(CDIH)=22.372 E(NOE )=51.128 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =118.017 grad(E)=0.228 E(BOND)=4.018 E(ANGL)=17.745 | | E(IMPR)=2.351 E(VDW )=20.290 E(CDIH)=22.357 E(NOE )=51.257 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =117.974 grad(E)=0.189 E(BOND)=4.036 E(ANGL)=17.719 | | E(IMPR)=2.354 E(VDW )=20.306 E(CDIH)=22.468 E(NOE )=51.090 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =117.936 grad(E)=0.216 E(BOND)=3.976 E(ANGL)=17.669 | | E(IMPR)=2.349 E(VDW )=20.297 E(CDIH)=22.486 E(NOE )=51.159 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =117.900 grad(E)=0.196 E(BOND)=3.977 E(ANGL)=17.675 | | E(IMPR)=2.357 E(VDW )=20.128 E(CDIH)=22.488 E(NOE )=51.275 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.925 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.925 E(NOE)= 33.742 NOEPRI: RMS diff. = 0.075, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.075, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.754234E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -50.601 Energy= 0.027 C= 1.000 Equil= -70.065 Delta= -9.464 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 165.020 Energy= 0.018 C= 1.000 Equil= 147.356 Delta= -7.664 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.709 Energy= 0.060 C= 1.000 Equil= -31.762 Delta= -14.053 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 3.922 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 3.92172 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.382373E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.484 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.483695 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.329 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.328951 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_14.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_14.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 15.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.161528280E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.26160 0.29038 0.00693 ang. mom. [amu A/ps] : -10526.57952 1848.80037 31810.88943 kin. ener. [Kcal/mol] : 4.91206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1625.325 E(kin)=845.797 temperature=1054.831 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1947.010 E(kin)=791.386 temperature=986.973 | | Etotal =1155.624 grad(E)=58.105 E(BOND)=226.758 E(ANGL)=367.749 | | E(IMPR)=86.513 E(VDW )=11.343 E(CDIH)=137.681 E(NOE )=325.580 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1882.215 E(kin)=835.565 temperature=1042.070 | | Etotal =1046.650 grad(E)=53.226 E(BOND)=197.761 E(ANGL)=357.059 | | E(IMPR)=90.120 E(VDW )=15.217 E(CDIH)=104.807 E(NOE )=281.686 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1799.023 E(kin)=820.696 temperature=1023.527 | | Etotal =978.326 grad(E)=53.920 E(BOND)=176.060 E(ANGL)=348.950 | | E(IMPR)=85.521 E(VDW )=17.390 E(CDIH)=96.153 E(NOE )=254.252 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1813.945 E(kin)=774.875 temperature=966.381 | | Etotal =1039.070 grad(E)=55.383 E(BOND)=183.454 E(ANGL)=420.899 | | E(IMPR)=113.922 E(VDW )=20.179 E(CDIH)=97.212 E(NOE )=203.404 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1789.519 E(kin)=824.243 temperature=1027.951 | | Etotal =965.276 grad(E)=53.495 E(BOND)=193.109 E(ANGL)=388.890 | | E(IMPR)=81.216 E(VDW )=22.431 E(CDIH)=84.354 E(NOE )=195.276 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1640.210 E(kin)=817.068 temperature=1019.002 | | Etotal =823.143 grad(E)=51.127 E(BOND)=165.450 E(ANGL)=332.001 | | E(IMPR)=70.792 E(VDW )=23.257 E(CDIH)=80.288 E(NOE )=151.355 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1616.207 E(kin)=776.721 temperature=968.684 | | Etotal =839.486 grad(E)=52.011 E(BOND)=167.121 E(ANGL)=337.955 | | E(IMPR)=95.557 E(VDW )=21.364 E(CDIH)=82.557 E(NOE )=134.931 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1626.659 E(kin)=817.537 temperature=1019.587 | | Etotal =809.121 grad(E)=51.072 E(BOND)=148.574 E(ANGL)=325.746 | | E(IMPR)=101.515 E(VDW )=23.802 E(CDIH)=107.021 E(NOE )=102.464 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1662.099 E(kin)=806.818 temperature=1006.219 | | Etotal =855.281 grad(E)=52.449 E(BOND)=171.081 E(ANGL)=380.468 | | E(IMPR)=81.259 E(VDW )=23.340 E(CDIH)=94.670 E(NOE )=104.463 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1615.861 E(kin)=804.158 temperature=1002.901 | | Etotal =811.703 grad(E)=52.719 E(BOND)=182.989 E(ANGL)=356.324 | | E(IMPR)=64.882 E(VDW )=19.867 E(CDIH)=65.865 E(NOE )=121.776 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1613.269 E(kin)=796.115 temperature=992.871 | | Etotal =817.154 grad(E)=52.399 E(BOND)=178.920 E(ANGL)=351.705 | | E(IMPR)=63.500 E(VDW )=18.044 E(CDIH)=69.225 E(NOE )=135.761 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1629.081 E(kin)=799.616 temperature=997.236 | | Etotal =829.466 grad(E)=53.844 E(BOND)=193.270 E(ANGL)=346.846 | | E(IMPR)=94.165 E(VDW )=15.568 E(CDIH)=51.745 E(NOE )=127.873 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1590.791 E(kin)=776.618 temperature=968.555 | | Etotal =814.173 grad(E)=52.418 E(BOND)=161.898 E(ANGL)=373.662 | | E(IMPR)=81.916 E(VDW )=13.712 E(CDIH)=55.044 E(NOE )=127.942 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1554.919 E(kin)=816.810 temperature=1018.680 | | Etotal =738.109 grad(E)=52.937 E(BOND)=196.813 E(ANGL)=322.148 | | E(IMPR)=98.152 E(VDW )=12.038 E(CDIH)=50.316 E(NOE )=58.641 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1555.846 E(kin)=810.585 temperature=1010.917 | | Etotal =745.261 grad(E)=51.417 E(BOND)=175.346 E(ANGL)=376.265 | | E(IMPR)=101.822 E(VDW )=13.641 E(CDIH)=45.057 E(NOE )=33.129 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1528.924 E(kin)=818.768 temperature=1021.122 | | Etotal =710.156 grad(E)=50.642 E(BOND)=166.490 E(ANGL)=373.881 | | E(IMPR)=73.422 E(VDW )=14.682 E(CDIH)=36.460 E(NOE )=45.221 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1464.380 E(kin)=819.705 temperature=1022.291 | | Etotal =644.674 grad(E)=50.579 E(BOND)=169.984 E(ANGL)=320.597 | | E(IMPR)=64.402 E(VDW )=14.540 E(CDIH)=48.451 E(NOE )=26.701 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1454.671 E(kin)=811.853 temperature=1012.498 | | Etotal =642.819 grad(E)=49.484 E(BOND)=166.691 E(ANGL)=295.132 | | E(IMPR)=84.198 E(VDW )=21.548 E(CDIH)=38.543 E(NOE )=36.706 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1433.186 E(kin)=779.990 temperature=972.761 | | Etotal =653.196 grad(E)=51.561 E(BOND)=159.614 E(ANGL)=315.480 | | E(IMPR)=76.444 E(VDW )=25.954 E(CDIH)=30.179 E(NOE )=45.524 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1568.793 E(kin)=798.896 temperature=996.339 | | Etotal =769.897 grad(E)=53.539 E(BOND)=161.262 E(ANGL)=371.074 | | E(IMPR)=105.279 E(VDW )=31.574 E(CDIH)=30.188 E(NOE )=70.521 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1510.373 E(kin)=784.308 temperature=978.145 | | Etotal =726.065 grad(E)=54.819 E(BOND)=206.872 E(ANGL)=335.705 | | E(IMPR)=83.281 E(VDW )=38.239 E(CDIH)=32.596 E(NOE )=29.373 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1523.810 E(kin)=772.731 temperature=963.708 | | Etotal =751.079 grad(E)=53.160 E(BOND)=203.330 E(ANGL)=333.845 | | E(IMPR)=100.186 E(VDW )=44.288 E(CDIH)=33.004 E(NOE )=36.426 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1582.816 E(kin)=794.054 temperature=990.300 | | Etotal =788.762 grad(E)=53.829 E(BOND)=219.585 E(ANGL)=349.299 | | E(IMPR)=112.984 E(VDW )=43.606 E(CDIH)=39.287 E(NOE )=23.999 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1521.170 E(kin)=809.045 temperature=1008.996 | | Etotal =712.125 grad(E)=53.757 E(BOND)=187.235 E(ANGL)=322.880 | | E(IMPR)=76.521 E(VDW )=41.758 E(CDIH)=36.264 E(NOE )=47.467 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1527.896 E(kin)=831.826 temperature=1037.408 | | Etotal =696.070 grad(E)=52.278 E(BOND)=169.419 E(ANGL)=354.889 | | E(IMPR)=85.648 E(VDW )=39.465 E(CDIH)=27.736 E(NOE )=18.913 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1514.464 E(kin)=826.679 temperature=1030.988 | | Etotal =687.785 grad(E)=52.146 E(BOND)=165.152 E(ANGL)=336.285 | | E(IMPR)=78.934 E(VDW )=42.753 E(CDIH)=29.377 E(NOE )=35.284 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1496.958 E(kin)=761.948 temperature=950.260 | | Etotal =735.009 grad(E)=55.180 E(BOND)=219.139 E(ANGL)=325.027 | | E(IMPR)=84.689 E(VDW )=44.405 E(CDIH)=43.720 E(NOE )=18.029 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1511.454 E(kin)=793.194 temperature=989.228 | | Etotal =718.260 grad(E)=52.883 E(BOND)=181.121 E(ANGL)=339.506 | | E(IMPR)=81.640 E(VDW )=47.360 E(CDIH)=47.478 E(NOE )=21.154 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1538.182 E(kin)=794.947 temperature=991.415 | | Etotal =743.235 grad(E)=55.858 E(BOND)=217.328 E(ANGL)=317.221 | | E(IMPR)=92.212 E(VDW )=46.986 E(CDIH)=38.553 E(NOE )=30.935 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1551.967 E(kin)=798.580 temperature=995.945 | | Etotal =753.387 grad(E)=54.220 E(BOND)=192.897 E(ANGL)=342.080 | | E(IMPR)=102.510 E(VDW )=43.347 E(CDIH)=48.130 E(NOE )=24.423 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1549.621 E(kin)=816.191 temperature=1017.909 | | Etotal =733.429 grad(E)=53.439 E(BOND)=208.934 E(ANGL)=328.829 | | E(IMPR)=88.867 E(VDW )=45.832 E(CDIH)=46.455 E(NOE )=14.513 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1527.506 E(kin)=763.886 temperature=952.677 | | Etotal =763.619 grad(E)=56.822 E(BOND)=232.458 E(ANGL)=315.231 | | E(IMPR)=101.615 E(VDW )=46.872 E(CDIH)=42.395 E(NOE )=25.048 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1533.258 E(kin)=779.319 temperature=971.924 | | Etotal =753.939 grad(E)=54.153 E(BOND)=206.713 E(ANGL)=360.489 | | E(IMPR)=92.771 E(VDW )=43.410 E(CDIH)=39.816 E(NOE )=10.741 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1516.315 E(kin)=754.091 temperature=940.460 | | Etotal =762.224 grad(E)=58.141 E(BOND)=217.935 E(ANGL)=332.538 | | E(IMPR)=98.023 E(VDW )=37.107 E(CDIH)=52.472 E(NOE )=24.149 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1519.735 E(kin)=811.790 temperature=1012.419 | | Etotal =707.946 grad(E)=54.798 E(BOND)=201.721 E(ANGL)=330.919 | | E(IMPR)=68.434 E(VDW )=31.441 E(CDIH)=50.739 E(NOE )=24.691 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1509.424 E(kin)=805.326 temperature=1004.358 | | Etotal =704.098 grad(E)=53.625 E(BOND)=181.002 E(ANGL)=345.241 | | E(IMPR)=69.263 E(VDW )=28.287 E(CDIH)=45.362 E(NOE )=34.942 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1528.327 E(kin)=815.884 temperature=1017.525 | | Etotal =712.444 grad(E)=55.130 E(BOND)=200.772 E(ANGL)=329.915 | | E(IMPR)=71.879 E(VDW )=26.870 E(CDIH)=41.788 E(NOE )=41.219 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1530.746 E(kin)=804.406 temperature=1003.211 | | Etotal =726.340 grad(E)=54.652 E(BOND)=186.735 E(ANGL)=377.219 | | E(IMPR)=79.064 E(VDW )=27.680 E(CDIH)=37.598 E(NOE )=18.043 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1508.295 E(kin)=832.502 temperature=1038.250 | | Etotal =675.793 grad(E)=55.740 E(BOND)=185.333 E(ANGL)=325.319 | | E(IMPR)=91.442 E(VDW )=24.295 E(CDIH)=30.563 E(NOE )=18.842 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1483.668 E(kin)=815.513 temperature=1017.063 | | Etotal =668.156 grad(E)=52.142 E(BOND)=186.888 E(ANGL)=300.597 | | E(IMPR)=96.000 E(VDW )=23.932 E(CDIH)=31.135 E(NOE )=29.604 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1515.901 E(kin)=818.180 temperature=1020.389 | | Etotal =697.721 grad(E)=52.844 E(BOND)=196.180 E(ANGL)=347.179 | | E(IMPR)=76.313 E(VDW )=23.797 E(CDIH)=35.185 E(NOE )=19.067 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1545.883 E(kin)=782.420 temperature=975.791 | | Etotal =763.463 grad(E)=55.220 E(BOND)=219.071 E(ANGL)=348.799 | | E(IMPR)=82.744 E(VDW )=21.768 E(CDIH)=39.516 E(NOE )=51.566 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1561.589 E(kin)=775.607 temperature=967.294 | | Etotal =785.983 grad(E)=58.312 E(BOND)=212.073 E(ANGL)=407.454 | | E(IMPR)=74.958 E(VDW )=22.776 E(CDIH)=42.433 E(NOE )=26.289 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1621.194 E(kin)=801.244 temperature=999.267 | | Etotal =819.950 grad(E)=59.550 E(BOND)=234.464 E(ANGL)=380.091 | | E(IMPR)=102.691 E(VDW )=26.763 E(CDIH)=40.485 E(NOE )=35.455 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1543.756 E(kin)=780.364 temperature=973.226 | | Etotal =763.392 grad(E)=58.241 E(BOND)=229.731 E(ANGL)=349.774 | | E(IMPR)=90.321 E(VDW )=31.857 E(CDIH)=27.415 E(NOE )=34.293 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1579.315 E(kin)=796.254 temperature=993.044 | | Etotal =783.061 grad(E)=59.579 E(BOND)=231.185 E(ANGL)=390.255 | | E(IMPR)=79.553 E(VDW )=36.663 E(CDIH)=38.936 E(NOE )=6.469 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1595.367 E(kin)=767.333 temperature=956.976 | | Etotal =828.034 grad(E)=56.511 E(BOND)=210.927 E(ANGL)=409.879 | | E(IMPR)=90.877 E(VDW )=39.687 E(CDIH)=54.594 E(NOE )=22.070 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1588.075 E(kin)=808.731 temperature=1008.604 | | Etotal =779.345 grad(E)=58.992 E(BOND)=225.000 E(ANGL)=343.654 | | E(IMPR)=97.283 E(VDW )=38.775 E(CDIH)=49.388 E(NOE )=25.245 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1562.633 E(kin)=833.211 temperature=1039.135 | | Etotal =729.422 grad(E)=55.343 E(BOND)=193.971 E(ANGL)=332.959 | | E(IMPR)=101.463 E(VDW )=29.961 E(CDIH)=40.796 E(NOE )=30.272 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1563.727 E(kin)=793.735 temperature=989.902 | | Etotal =769.993 grad(E)=58.848 E(BOND)=212.792 E(ANGL)=341.020 | | E(IMPR)=95.091 E(VDW )=26.985 E(CDIH)=43.156 E(NOE )=50.948 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1612.891 E(kin)=833.364 temperature=1039.326 | | Etotal =779.527 grad(E)=58.814 E(BOND)=219.158 E(ANGL)=352.587 | | E(IMPR)=82.115 E(VDW )=25.181 E(CDIH)=44.361 E(NOE )=56.124 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1587.942 E(kin)=777.901 temperature=970.155 | | Etotal =810.041 grad(E)=58.973 E(BOND)=234.137 E(ANGL)=382.040 | | E(IMPR)=92.278 E(VDW )=22.136 E(CDIH)=38.651 E(NOE )=40.798 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1560.901 E(kin)=861.045 temperature=1073.847 | | Etotal =699.857 grad(E)=56.176 E(BOND)=195.476 E(ANGL)=345.550 | | E(IMPR)=79.073 E(VDW )=22.444 E(CDIH)=33.358 E(NOE )=23.955 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1530.153 E(kin)=743.581 temperature=927.354 | | Etotal =786.572 grad(E)=60.279 E(BOND)=237.900 E(ANGL)=382.670 | | E(IMPR)=83.942 E(VDW )=23.239 E(CDIH)=29.065 E(NOE )=29.756 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1533.774 E(kin)=793.661 temperature=989.810 | | Etotal =740.113 grad(E)=57.888 E(BOND)=226.631 E(ANGL)=320.923 | | E(IMPR)=107.675 E(VDW )=26.266 E(CDIH)=28.231 E(NOE )=30.387 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1537.129 E(kin)=809.775 temperature=1009.907 | | Etotal =727.354 grad(E)=59.222 E(BOND)=195.950 E(ANGL)=361.698 | | E(IMPR)=88.546 E(VDW )=30.508 E(CDIH)=25.648 E(NOE )=25.004 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1528.389 E(kin)=826.974 temperature=1031.357 | | Etotal =701.415 grad(E)=58.160 E(BOND)=213.909 E(ANGL)=329.171 | | E(IMPR)=70.288 E(VDW )=35.285 E(CDIH)=35.506 E(NOE )=17.255 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1573.858 E(kin)=779.523 temperature=972.179 | | Etotal =794.335 grad(E)=61.593 E(BOND)=254.035 E(ANGL)=357.792 | | E(IMPR)=78.955 E(VDW )=36.047 E(CDIH)=39.427 E(NOE )=28.080 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1531.720 E(kin)=816.058 temperature=1017.742 | | Etotal =715.662 grad(E)=57.718 E(BOND)=216.726 E(ANGL)=322.998 | | E(IMPR)=82.891 E(VDW )=40.324 E(CDIH)=21.383 E(NOE )=31.339 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1508.662 E(kin)=790.610 temperature=986.006 | | Etotal =718.052 grad(E)=58.993 E(BOND)=203.580 E(ANGL)=342.993 | | E(IMPR)=83.231 E(VDW )=38.293 E(CDIH)=26.584 E(NOE )=23.371 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1559.109 E(kin)=782.885 temperature=976.371 | | Etotal =776.224 grad(E)=58.641 E(BOND)=231.429 E(ANGL)=343.103 | | E(IMPR)=86.537 E(VDW )=39.647 E(CDIH)=35.328 E(NOE )=40.180 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1562.992 E(kin)=836.499 temperature=1043.235 | | Etotal =726.493 grad(E)=57.963 E(BOND)=211.807 E(ANGL)=342.272 | | E(IMPR)=79.057 E(VDW )=38.514 E(CDIH)=25.680 E(NOE )=29.163 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1562.693 E(kin)=827.651 temperature=1032.201 | | Etotal =735.042 grad(E)=58.753 E(BOND)=209.106 E(ANGL)=340.574 | | E(IMPR)=70.318 E(VDW )=35.365 E(CDIH)=41.927 E(NOE )=37.752 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1550.556 E(kin)=817.472 temperature=1019.505 | | Etotal =733.084 grad(E)=55.954 E(BOND)=178.593 E(ANGL)=345.101 | | E(IMPR)=87.977 E(VDW )=32.915 E(CDIH)=38.569 E(NOE )=49.929 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1567.395 E(kin)=836.978 temperature=1043.833 | | Etotal =730.417 grad(E)=60.027 E(BOND)=206.176 E(ANGL)=339.206 | | E(IMPR)=64.276 E(VDW )=30.841 E(CDIH)=27.426 E(NOE )=62.491 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1553.621 E(kin)=758.590 temperature=946.072 | | Etotal =795.031 grad(E)=60.581 E(BOND)=238.611 E(ANGL)=345.524 | | E(IMPR)=98.916 E(VDW )=30.724 E(CDIH)=28.923 E(NOE )=52.333 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1538.187 E(kin)=826.834 temperature=1031.181 | | Etotal =711.353 grad(E)=57.802 E(BOND)=215.426 E(ANGL)=343.795 | | E(IMPR)=55.244 E(VDW )=32.385 E(CDIH)=31.142 E(NOE )=33.362 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1529.131 E(kin)=793.480 temperature=989.584 | | Etotal =735.651 grad(E)=57.960 E(BOND)=188.864 E(ANGL)=358.019 | | E(IMPR)=88.431 E(VDW )=33.333 E(CDIH)=22.643 E(NOE )=44.361 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1595.348 E(kin)=774.046 temperature=965.348 | | Etotal =821.301 grad(E)=60.849 E(BOND)=218.613 E(ANGL)=400.261 | | E(IMPR)=89.343 E(VDW )=32.411 E(CDIH)=30.509 E(NOE )=50.164 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1549.174 E(kin)=829.277 temperature=1034.228 | | Etotal =719.897 grad(E)=58.963 E(BOND)=208.585 E(ANGL)=333.190 | | E(IMPR)=74.436 E(VDW )=30.197 E(CDIH)=25.151 E(NOE )=48.338 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1543.993 E(kin)=766.166 temperature=955.520 | | Etotal =777.827 grad(E)=58.972 E(BOND)=224.263 E(ANGL)=382.476 | | E(IMPR)=83.476 E(VDW )=27.897 E(CDIH)=24.912 E(NOE )=34.804 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1546.566 E(kin)=810.561 temperature=1010.886 | | Etotal =736.005 grad(E)=59.188 E(BOND)=211.671 E(ANGL)=357.705 | | E(IMPR)=75.949 E(VDW )=26.988 E(CDIH)=30.187 E(NOE )=33.505 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1538.889 E(kin)=811.410 temperature=1011.946 | | Etotal =727.479 grad(E)=59.925 E(BOND)=209.383 E(ANGL)=350.914 | | E(IMPR)=62.532 E(VDW )=24.245 E(CDIH)=36.480 E(NOE )=43.924 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1580.797 E(kin)=825.698 temperature=1029.764 | | Etotal =755.100 grad(E)=58.237 E(BOND)=199.851 E(ANGL)=364.175 | | E(IMPR)=73.088 E(VDW )=22.857 E(CDIH)=40.809 E(NOE )=54.319 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1564.893 E(kin)=784.751 temperature=978.698 | | Etotal =780.143 grad(E)=60.243 E(BOND)=211.077 E(ANGL)=382.678 | | E(IMPR)=85.986 E(VDW )=20.942 E(CDIH)=30.628 E(NOE )=48.832 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1570.279 E(kin)=815.938 temperature=1017.592 | | Etotal =754.342 grad(E)=59.571 E(BOND)=211.013 E(ANGL)=370.875 | | E(IMPR)=91.989 E(VDW )=20.875 E(CDIH)=18.915 E(NOE )=40.675 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1559.349 E(kin)=772.247 temperature=963.104 | | Etotal =787.102 grad(E)=62.374 E(BOND)=218.460 E(ANGL)=407.160 | | E(IMPR)=85.981 E(VDW )=20.369 E(CDIH)=9.494 E(NOE )=45.639 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1573.643 E(kin)=853.151 temperature=1064.003 | | Etotal =720.492 grad(E)=57.043 E(BOND)=182.924 E(ANGL)=363.547 | | E(IMPR)=80.758 E(VDW )=21.333 E(CDIH)=19.192 E(NOE )=52.739 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1568.850 E(kin)=800.218 temperature=997.988 | | Etotal =768.632 grad(E)=63.221 E(BOND)=219.878 E(ANGL)=365.656 | | E(IMPR)=67.225 E(VDW )=21.945 E(CDIH)=22.118 E(NOE )=71.809 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1545.782 E(kin)=786.702 temperature=981.131 | | Etotal =759.081 grad(E)=59.850 E(BOND)=215.460 E(ANGL)=379.006 | | E(IMPR)=93.359 E(VDW )=22.647 E(CDIH)=12.148 E(NOE )=36.460 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1559.319 E(kin)=782.158 temperature=975.464 | | Etotal =777.161 grad(E)=61.759 E(BOND)=224.918 E(ANGL)=364.517 | | E(IMPR)=90.998 E(VDW )=24.421 E(CDIH)=31.426 E(NOE )=40.881 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1567.857 E(kin)=810.337 temperature=1010.608 | | Etotal =757.520 grad(E)=60.154 E(BOND)=221.735 E(ANGL)=352.533 | | E(IMPR)=84.972 E(VDW )=24.250 E(CDIH)=34.633 E(NOE )=39.398 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1559.141 E(kin)=785.048 temperature=979.068 | | Etotal =774.093 grad(E)=60.039 E(BOND)=215.715 E(ANGL)=370.466 | | E(IMPR)=91.569 E(VDW )=22.840 E(CDIH)=32.105 E(NOE )=41.397 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1592.496 E(kin)=793.898 temperature=990.106 | | Etotal =798.598 grad(E)=64.652 E(BOND)=273.457 E(ANGL)=352.192 | | E(IMPR)=81.167 E(VDW )=22.573 E(CDIH)=27.422 E(NOE )=41.786 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1562.522 E(kin)=776.454 temperature=968.351 | | Etotal =786.068 grad(E)=61.636 E(BOND)=228.132 E(ANGL)=378.904 | | E(IMPR)=78.609 E(VDW )=23.590 E(CDIH)=47.069 E(NOE )=29.763 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1574.990 E(kin)=790.856 temperature=986.311 | | Etotal =784.135 grad(E)=62.241 E(BOND)=252.647 E(ANGL)=341.213 | | E(IMPR)=94.649 E(VDW )=22.640 E(CDIH)=49.373 E(NOE )=23.612 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1547.244 E(kin)=820.241 temperature=1022.959 | | Etotal =727.003 grad(E)=57.503 E(BOND)=192.245 E(ANGL)=354.711 | | E(IMPR)=99.901 E(VDW )=19.723 E(CDIH)=25.306 E(NOE )=35.117 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1541.070 E(kin)=831.013 temperature=1036.393 | | Etotal =710.057 grad(E)=59.369 E(BOND)=206.533 E(ANGL)=360.233 | | E(IMPR)=84.990 E(VDW )=18.781 E(CDIH)=23.931 E(NOE )=15.589 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1509.568 E(kin)=767.117 temperature=956.706 | | Etotal =742.451 grad(E)=61.138 E(BOND)=226.880 E(ANGL)=371.988 | | E(IMPR)=74.928 E(VDW )=18.978 E(CDIH)=23.757 E(NOE )=25.920 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1550.820 E(kin)=838.969 temperature=1046.315 | | Etotal =711.851 grad(E)=59.198 E(BOND)=220.899 E(ANGL)=352.193 | | E(IMPR)=78.298 E(VDW )=19.464 E(CDIH)=17.542 E(NOE )=23.455 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1544.361 E(kin)=767.749 temperature=957.494 | | Etotal =776.612 grad(E)=61.904 E(BOND)=246.361 E(ANGL)=348.030 | | E(IMPR)=107.419 E(VDW )=18.141 E(CDIH)=13.914 E(NOE )=42.746 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1530.509 E(kin)=825.113 temperature=1029.035 | | Etotal =705.396 grad(E)=62.652 E(BOND)=260.100 E(ANGL)=318.281 | | E(IMPR)=73.805 E(VDW )=16.880 E(CDIH)=10.744 E(NOE )=25.587 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1509.997 E(kin)=747.619 temperature=932.389 | | Etotal =762.378 grad(E)=63.540 E(BOND)=242.367 E(ANGL)=392.640 | | E(IMPR)=75.661 E(VDW )=17.363 E(CDIH)=15.972 E(NOE )=18.375 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1540.429 E(kin)=825.447 temperature=1029.452 | | Etotal =714.982 grad(E)=59.664 E(BOND)=188.928 E(ANGL)=387.920 | | E(IMPR)=78.304 E(VDW )=17.893 E(CDIH)=13.579 E(NOE )=28.357 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1537.354 E(kin)=821.072 temperature=1023.996 | | Etotal =716.282 grad(E)=61.883 E(BOND)=254.413 E(ANGL)=334.806 | | E(IMPR)=69.395 E(VDW )=18.406 E(CDIH)=11.014 E(NOE )=28.248 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1516.384 E(kin)=816.335 temperature=1018.087 | | Etotal =700.050 grad(E)=60.276 E(BOND)=213.524 E(ANGL)=369.600 | | E(IMPR)=62.005 E(VDW )=18.285 E(CDIH)=21.721 E(NOE )=14.914 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1542.230 E(kin)=822.046 temperature=1025.210 | | Etotal =720.184 grad(E)=59.121 E(BOND)=196.507 E(ANGL)=391.033 | | E(IMPR)=73.914 E(VDW )=19.403 E(CDIH)=19.986 E(NOE )=19.340 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1522.714 E(kin)=819.389 temperature=1021.897 | | Etotal =703.325 grad(E)=62.422 E(BOND)=242.936 E(ANGL)=314.313 | | E(IMPR)=86.396 E(VDW )=19.274 E(CDIH)=15.679 E(NOE )=24.726 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1576.858 E(kin)=867.111 temperature=1081.412 | | Etotal =709.747 grad(E)=60.094 E(BOND)=230.045 E(ANGL)=336.305 | | E(IMPR)=73.971 E(VDW )=19.877 E(CDIH)=18.915 E(NOE )=30.635 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1542.214 E(kin)=769.006 temperature=959.062 | | Etotal =773.208 grad(E)=62.712 E(BOND)=239.743 E(ANGL)=381.436 | | E(IMPR)=97.002 E(VDW )=20.588 E(CDIH)=14.661 E(NOE )=19.780 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1543.164 E(kin)=815.021 temperature=1016.450 | | Etotal =728.143 grad(E)=58.840 E(BOND)=226.795 E(ANGL)=362.464 | | E(IMPR)=71.978 E(VDW )=20.419 E(CDIH)=20.830 E(NOE )=25.657 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1547.177 E(kin)=777.988 temperature=970.263 | | Etotal =769.190 grad(E)=62.779 E(BOND)=246.458 E(ANGL)=383.085 | | E(IMPR)=75.083 E(VDW )=22.324 E(CDIH)=27.636 E(NOE )=14.603 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1537.973 E(kin)=786.720 temperature=981.154 | | Etotal =751.253 grad(E)=63.324 E(BOND)=217.743 E(ANGL)=381.827 | | E(IMPR)=81.974 E(VDW )=21.753 E(CDIH)=26.362 E(NOE )=21.593 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1538.446 E(kin)=781.536 temperature=974.688 | | Etotal =756.910 grad(E)=63.652 E(BOND)=260.050 E(ANGL)=353.066 | | E(IMPR)=73.175 E(VDW )=20.866 E(CDIH)=18.366 E(NOE )=31.387 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1540.982 E(kin)=782.498 temperature=975.888 | | Etotal =758.484 grad(E)=61.552 E(BOND)=279.872 E(ANGL)=302.923 | | E(IMPR)=93.128 E(VDW )=19.945 E(CDIH)=18.009 E(NOE )=44.607 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1520.293 E(kin)=859.067 temperature=1071.381 | | Etotal =661.225 grad(E)=57.936 E(BOND)=217.261 E(ANGL)=306.366 | | E(IMPR)=64.808 E(VDW )=18.378 E(CDIH)=26.401 E(NOE )=28.012 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1565.813 E(kin)=769.004 temperature=959.059 | | Etotal =796.809 grad(E)=64.528 E(BOND)=259.879 E(ANGL)=401.316 | | E(IMPR)=80.246 E(VDW )=17.900 E(CDIH)=20.569 E(NOE )=16.899 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1536.925 E(kin)=802.710 temperature=1001.096 | | Etotal =734.215 grad(E)=60.382 E(BOND)=227.099 E(ANGL)=354.250 | | E(IMPR)=82.980 E(VDW )=18.556 E(CDIH)=22.231 E(NOE )=29.100 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1552.102 E(kin)=791.072 temperature=986.582 | | Etotal =761.030 grad(E)=62.235 E(BOND)=238.352 E(ANGL)=374.928 | | E(IMPR)=87.072 E(VDW )=18.442 E(CDIH)=17.823 E(NOE )=24.412 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1536.757 E(kin)=823.136 temperature=1026.570 | | Etotal =713.621 grad(E)=59.088 E(BOND)=243.172 E(ANGL)=336.098 | | E(IMPR)=79.247 E(VDW )=18.333 E(CDIH)=17.920 E(NOE )=18.851 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1544.182 E(kin)=787.642 temperature=982.304 | | Etotal =756.540 grad(E)=60.508 E(BOND)=239.125 E(ANGL)=366.141 | | E(IMPR)=92.089 E(VDW )=18.826 E(CDIH)=21.443 E(NOE )=18.916 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1532.328 E(kin)=794.446 temperature=990.789 | | Etotal =737.882 grad(E)=59.804 E(BOND)=227.163 E(ANGL)=370.898 | | E(IMPR)=77.880 E(VDW )=20.556 E(CDIH)=20.663 E(NOE )=20.722 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1518.706 E(kin)=809.106 temperature=1009.073 | | Etotal =709.599 grad(E)=58.746 E(BOND)=207.132 E(ANGL)=356.673 | | E(IMPR)=81.578 E(VDW )=21.492 E(CDIH)=19.887 E(NOE )=22.839 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1524.910 E(kin)=827.974 temperature=1032.604 | | Etotal =696.936 grad(E)=60.400 E(BOND)=216.736 E(ANGL)=337.647 | | E(IMPR)=78.808 E(VDW )=24.247 E(CDIH)=24.175 E(NOE )=15.324 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1576.152 E(kin)=769.296 temperature=959.423 | | Etotal =806.857 grad(E)=62.910 E(BOND)=264.203 E(ANGL)=379.045 | | E(IMPR)=90.496 E(VDW )=23.441 E(CDIH)=29.835 E(NOE )=19.836 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1556.996 E(kin)=777.074 temperature=969.124 | | Etotal =779.921 grad(E)=60.885 E(BOND)=238.710 E(ANGL)=395.763 | | E(IMPR)=79.597 E(VDW )=22.940 E(CDIH)=29.958 E(NOE )=12.952 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1553.434 E(kin)=817.657 temperature=1019.736 | | Etotal =735.777 grad(E)=61.936 E(BOND)=263.768 E(ANGL)=339.741 | | E(IMPR)=68.716 E(VDW )=20.168 E(CDIH)=25.223 E(NOE )=18.161 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1549.951 E(kin)=785.147 temperature=979.192 | | Etotal =764.804 grad(E)=64.311 E(BOND)=236.312 E(ANGL)=366.776 | | E(IMPR)=81.570 E(VDW )=21.245 E(CDIH)=24.445 E(NOE )=34.456 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1534.947 E(kin)=827.409 temperature=1031.899 | | Etotal =707.539 grad(E)=61.453 E(BOND)=190.572 E(ANGL)=362.810 | | E(IMPR)=83.590 E(VDW )=21.177 E(CDIH)=28.503 E(NOE )=20.886 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1584.126 E(kin)=821.066 temperature=1023.988 | | Etotal =763.060 grad(E)=61.855 E(BOND)=233.942 E(ANGL)=353.141 | | E(IMPR)=95.244 E(VDW )=22.540 E(CDIH)=20.260 E(NOE )=37.933 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1560.496 E(kin)=800.316 temperature=998.110 | | Etotal =760.180 grad(E)=60.935 E(BOND)=215.987 E(ANGL)=377.525 | | E(IMPR)=108.826 E(VDW )=22.069 E(CDIH)=17.552 E(NOE )=18.221 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1566.244 E(kin)=790.586 temperature=985.975 | | Etotal =775.658 grad(E)=63.807 E(BOND)=257.475 E(ANGL)=378.791 | | E(IMPR)=85.279 E(VDW )=18.971 E(CDIH)=21.721 E(NOE )=13.421 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1543.983 E(kin)=760.920 temperature=948.978 | | Etotal =783.062 grad(E)=63.829 E(BOND)=263.142 E(ANGL)=369.098 | | E(IMPR)=102.673 E(VDW )=17.870 E(CDIH)=18.656 E(NOE )=11.623 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1526.655 E(kin)=773.242 temperature=964.344 | | Etotal =753.414 grad(E)=61.015 E(BOND)=243.278 E(ANGL)=390.446 | | E(IMPR)=64.775 E(VDW )=19.039 E(CDIH)=17.096 E(NOE )=18.779 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1553.379 E(kin)=835.166 temperature=1041.572 | | Etotal =718.213 grad(E)=60.638 E(BOND)=206.833 E(ANGL)=363.980 | | E(IMPR)=89.435 E(VDW )=18.622 E(CDIH)=18.021 E(NOE )=21.322 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1547.421 E(kin)=782.730 temperature=976.177 | | Etotal =764.691 grad(E)=64.433 E(BOND)=264.189 E(ANGL)=356.421 | | E(IMPR)=84.348 E(VDW )=19.799 E(CDIH)=24.474 E(NOE )=15.461 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1536.339 E(kin)=836.531 temperature=1043.275 | | Etotal =699.808 grad(E)=56.158 E(BOND)=213.552 E(ANGL)=344.675 | | E(IMPR)=68.730 E(VDW )=18.046 E(CDIH)=35.177 E(NOE )=19.628 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1548.803 E(kin)=793.670 temperature=989.822 | | Etotal =755.133 grad(E)=64.232 E(BOND)=257.346 E(ANGL)=359.514 | | E(IMPR)=69.212 E(VDW )=17.557 E(CDIH)=47.554 E(NOE )=3.950 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1557.049 E(kin)=777.743 temperature=969.958 | | Etotal =779.306 grad(E)=62.877 E(BOND)=268.881 E(ANGL)=351.626 | | E(IMPR)=93.343 E(VDW )=18.271 E(CDIH)=40.978 E(NOE )=6.207 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1523.932 E(kin)=792.970 temperature=988.948 | | Etotal =730.962 grad(E)=60.935 E(BOND)=252.771 E(ANGL)=338.890 | | E(IMPR)=71.978 E(VDW )=18.053 E(CDIH)=24.815 E(NOE )=24.455 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1536.656 E(kin)=764.166 temperature=953.025 | | Etotal =772.490 grad(E)=62.727 E(BOND)=258.210 E(ANGL)=379.557 | | E(IMPR)=74.199 E(VDW )=18.046 E(CDIH)=24.300 E(NOE )=18.179 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1547.791 E(kin)=794.184 temperature=990.462 | | Etotal =753.607 grad(E)=61.574 E(BOND)=232.331 E(ANGL)=376.632 | | E(IMPR)=81.965 E(VDW )=19.790 E(CDIH)=26.255 E(NOE )=16.634 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1558.897 E(kin)=799.005 temperature=996.474 | | Etotal =759.892 grad(E)=64.585 E(BOND)=263.586 E(ANGL)=360.108 | | E(IMPR)=68.377 E(VDW )=20.095 E(CDIH)=28.018 E(NOE )=19.709 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1534.274 E(kin)=811.193 temperature=1011.674 | | Etotal =723.081 grad(E)=63.174 E(BOND)=220.608 E(ANGL)=360.951 | | E(IMPR)=84.303 E(VDW )=16.907 E(CDIH)=21.750 E(NOE )=18.562 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1559.124 E(kin)=787.438 temperature=982.050 | | Etotal =771.686 grad(E)=66.474 E(BOND)=286.929 E(ANGL)=342.488 | | E(IMPR)=86.195 E(VDW )=16.719 E(CDIH)=24.677 E(NOE )=14.678 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1582.825 E(kin)=831.967 temperature=1037.584 | | Etotal =750.858 grad(E)=61.453 E(BOND)=263.321 E(ANGL)=352.622 | | E(IMPR)=59.188 E(VDW )=19.644 E(CDIH)=27.968 E(NOE )=28.116 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1587.317 E(kin)=851.706 temperature=1062.201 | | Etotal =735.611 grad(E)=61.037 E(BOND)=239.256 E(ANGL)=335.014 | | E(IMPR)=73.835 E(VDW )=22.586 E(CDIH)=22.031 E(NOE )=42.890 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1576.271 E(kin)=771.460 temperature=962.122 | | Etotal =804.811 grad(E)=63.800 E(BOND)=282.773 E(ANGL)=373.982 | | E(IMPR)=80.112 E(VDW )=22.782 E(CDIH)=23.499 E(NOE )=21.664 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1570.218 E(kin)=819.014 temperature=1021.429 | | Etotal =751.204 grad(E)=61.636 E(BOND)=239.350 E(ANGL)=350.633 | | E(IMPR)=81.768 E(VDW )=21.060 E(CDIH)=30.732 E(NOE )=27.659 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1553.604 E(kin)=824.762 temperature=1028.598 | | Etotal =728.842 grad(E)=59.468 E(BOND)=232.437 E(ANGL)=332.655 | | E(IMPR)=95.352 E(VDW )=18.692 E(CDIH)=26.266 E(NOE )=23.439 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1576.991 E(kin)=809.801 temperature=1009.939 | | Etotal =767.190 grad(E)=63.183 E(BOND)=237.721 E(ANGL)=377.215 | | E(IMPR)=89.167 E(VDW )=18.550 E(CDIH)=28.136 E(NOE )=16.400 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1548.901 E(kin)=793.393 temperature=989.476 | | Etotal =755.507 grad(E)=63.725 E(BOND)=247.617 E(ANGL)=387.025 | | E(IMPR)=70.090 E(VDW )=20.370 E(CDIH)=20.718 E(NOE )=9.687 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1567.280 E(kin)=748.397 temperature=933.359 | | Etotal =818.883 grad(E)=67.714 E(BOND)=298.119 E(ANGL)=361.707 | | E(IMPR)=88.463 E(VDW )=21.218 E(CDIH)=18.276 E(NOE )=31.100 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1586.904 E(kin)=743.620 temperature=927.402 | | Etotal =843.284 grad(E)=66.192 E(BOND)=294.402 E(ANGL)=368.890 | | E(IMPR)=102.479 E(VDW )=23.074 E(CDIH)=17.555 E(NOE )=36.885 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1540.888 E(kin)=809.773 temperature=1009.905 | | Etotal =731.115 grad(E)=62.949 E(BOND)=238.621 E(ANGL)=366.230 | | E(IMPR)=60.160 E(VDW )=22.880 E(CDIH)=22.431 E(NOE )=20.792 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1537.518 E(kin)=800.699 temperature=998.588 | | Etotal =736.819 grad(E)=62.520 E(BOND)=248.934 E(ANGL)=370.336 | | E(IMPR)=63.044 E(VDW )=21.534 E(CDIH)=17.971 E(NOE )=14.998 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1544.493 E(kin)=817.645 temperature=1019.721 | | Etotal =726.849 grad(E)=62.941 E(BOND)=274.802 E(ANGL)=317.864 | | E(IMPR)=71.006 E(VDW )=21.550 E(CDIH)=20.798 E(NOE )=20.830 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1545.362 E(kin)=825.614 temperature=1029.661 | | Etotal =719.748 grad(E)=62.469 E(BOND)=260.604 E(ANGL)=331.027 | | E(IMPR)=72.262 E(VDW )=20.186 E(CDIH)=20.632 E(NOE )=15.037 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1540.581 E(kin)=811.440 temperature=1011.983 | | Etotal =729.141 grad(E)=63.527 E(BOND)=238.355 E(ANGL)=343.305 | | E(IMPR)=77.126 E(VDW )=22.813 E(CDIH)=23.617 E(NOE )=23.925 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1537.954 E(kin)=840.057 temperature=1047.673 | | Etotal =697.897 grad(E)=61.634 E(BOND)=208.193 E(ANGL)=346.502 | | E(IMPR)=73.894 E(VDW )=26.646 E(CDIH)=18.533 E(NOE )=24.130 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1558.489 E(kin)=794.938 temperature=991.403 | | Etotal =763.551 grad(E)=64.736 E(BOND)=271.399 E(ANGL)=366.179 | | E(IMPR)=66.342 E(VDW )=28.953 E(CDIH)=15.564 E(NOE )=15.115 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1547.266 E(kin)=802.350 temperature=1000.646 | | Etotal =744.916 grad(E)=64.410 E(BOND)=247.148 E(ANGL)=361.363 | | E(IMPR)=78.332 E(VDW )=25.401 E(CDIH)=22.822 E(NOE )=9.851 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1573.070 E(kin)=804.547 temperature=1003.387 | | Etotal =768.522 grad(E)=67.359 E(BOND)=243.762 E(ANGL)=373.556 | | E(IMPR)=82.310 E(VDW )=24.383 E(CDIH)=23.605 E(NOE )=20.906 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1589.884 E(kin)=826.690 temperature=1031.003 | | Etotal =763.193 grad(E)=63.315 E(BOND)=234.299 E(ANGL)=391.084 | | E(IMPR)=69.130 E(VDW )=22.110 E(CDIH)=27.697 E(NOE )=18.874 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1584.109 E(kin)=786.164 temperature=980.461 | | Etotal =797.945 grad(E)=65.636 E(BOND)=258.509 E(ANGL)=370.519 | | E(IMPR)=101.418 E(VDW )=19.319 E(CDIH)=28.953 E(NOE )=19.227 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1546.200 E(kin)=829.958 temperature=1035.078 | | Etotal =716.243 grad(E)=62.731 E(BOND)=203.594 E(ANGL)=361.948 | | E(IMPR)=87.451 E(VDW )=18.783 E(CDIH)=20.546 E(NOE )=23.920 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1556.384 E(kin)=841.780 temperature=1049.821 | | Etotal =714.604 grad(E)=61.365 E(BOND)=243.149 E(ANGL)=350.168 | | E(IMPR)=70.118 E(VDW )=16.124 E(CDIH)=23.780 E(NOE )=11.265 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1576.987 E(kin)=765.941 temperature=955.239 | | Etotal =811.047 grad(E)=66.850 E(BOND)=267.273 E(ANGL)=406.862 | | E(IMPR)=79.391 E(VDW )=16.217 E(CDIH)=19.561 E(NOE )=21.743 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1583.373 E(kin)=795.859 temperature=992.552 | | Etotal =787.513 grad(E)=65.456 E(BOND)=248.667 E(ANGL)=377.473 | | E(IMPR)=76.360 E(VDW )=17.163 E(CDIH)=25.533 E(NOE )=42.318 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1553.123 E(kin)=812.674 temperature=1013.522 | | Etotal =740.448 grad(E)=63.351 E(BOND)=254.544 E(ANGL)=337.879 | | E(IMPR)=81.852 E(VDW )=19.077 E(CDIH)=24.388 E(NOE )=22.709 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1563.731 E(kin)=769.995 temperature=960.296 | | Etotal =793.735 grad(E)=65.169 E(BOND)=236.420 E(ANGL)=411.600 | | E(IMPR)=88.877 E(VDW )=19.054 E(CDIH)=27.393 E(NOE )=10.392 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1575.148 E(kin)=802.928 temperature=1001.367 | | Etotal =772.220 grad(E)=65.258 E(BOND)=266.042 E(ANGL)=352.232 | | E(IMPR)=88.112 E(VDW )=18.599 E(CDIH)=36.788 E(NOE )=10.447 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1578.074 E(kin)=799.828 temperature=997.501 | | Etotal =778.246 grad(E)=66.581 E(BOND)=271.562 E(ANGL)=343.458 | | E(IMPR)=93.377 E(VDW )=18.320 E(CDIH)=32.270 E(NOE )=19.259 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1579.286 E(kin)=796.307 temperature=993.109 | | Etotal =782.979 grad(E)=64.153 E(BOND)=249.093 E(ANGL)=399.326 | | E(IMPR)=83.858 E(VDW )=15.922 E(CDIH)=27.459 E(NOE )=7.320 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1596.298 E(kin)=822.697 temperature=1026.022 | | Etotal =773.601 grad(E)=64.508 E(BOND)=265.370 E(ANGL)=365.112 | | E(IMPR)=72.334 E(VDW )=15.239 E(CDIH)=26.992 E(NOE )=28.553 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1588.495 E(kin)=834.226 temperature=1040.400 | | Etotal =754.269 grad(E)=65.017 E(BOND)=293.793 E(ANGL)=311.655 | | E(IMPR)=66.800 E(VDW )=14.762 E(CDIH)=29.408 E(NOE )=37.852 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1581.739 E(kin)=825.587 temperature=1029.627 | | Etotal =756.151 grad(E)=63.523 E(BOND)=263.138 E(ANGL)=341.557 | | E(IMPR)=70.970 E(VDW )=16.764 E(CDIH)=35.916 E(NOE )=27.806 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1586.450 E(kin)=818.679 temperature=1021.011 | | Etotal =767.771 grad(E)=66.403 E(BOND)=263.293 E(ANGL)=354.006 | | E(IMPR)=61.477 E(VDW )=18.181 E(CDIH)=36.673 E(NOE )=34.142 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1609.098 E(kin)=812.370 temperature=1013.143 | | Etotal =796.728 grad(E)=65.686 E(BOND)=263.410 E(ANGL)=383.409 | | E(IMPR)=68.131 E(VDW )=18.653 E(CDIH)=33.825 E(NOE )=29.301 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1591.773 E(kin)=807.282 temperature=1006.797 | | Etotal =784.491 grad(E)=66.608 E(BOND)=289.540 E(ANGL)=372.788 | | E(IMPR)=55.081 E(VDW )=16.702 E(CDIH)=35.097 E(NOE )=15.284 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1591.224 E(kin)=808.640 temperature=1008.491 | | Etotal =782.584 grad(E)=65.286 E(BOND)=273.930 E(ANGL)=349.483 | | E(IMPR)=88.852 E(VDW )=16.547 E(CDIH)=38.179 E(NOE )=15.594 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1614.862 E(kin)=828.261 temperature=1032.961 | | Etotal =786.601 grad(E)=68.464 E(BOND)=282.223 E(ANGL)=364.946 | | E(IMPR)=72.667 E(VDW )=14.733 E(CDIH)=37.505 E(NOE )=14.527 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1582.065 E(kin)=815.557 temperature=1017.117 | | Etotal =766.509 grad(E)=64.202 E(BOND)=251.972 E(ANGL)=356.648 | | E(IMPR)=93.699 E(VDW )=14.004 E(CDIH)=32.157 E(NOE )=18.029 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1570.176 E(kin)=783.086 temperature=976.621 | | Etotal =787.090 grad(E)=66.022 E(BOND)=252.473 E(ANGL)=390.633 | | E(IMPR)=78.311 E(VDW )=13.651 E(CDIH)=32.094 E(NOE )=19.928 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1563.962 E(kin)=814.807 temperature=1016.182 | | Etotal =749.155 grad(E)=62.741 E(BOND)=228.263 E(ANGL)=370.321 | | E(IMPR)=75.286 E(VDW )=12.999 E(CDIH)=39.433 E(NOE )=22.854 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1576.538 E(kin)=859.547 temperature=1071.979 | | Etotal =716.991 grad(E)=62.720 E(BOND)=242.551 E(ANGL)=353.534 | | E(IMPR)=68.360 E(VDW )=14.388 E(CDIH)=27.435 E(NOE )=10.723 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1572.118 E(kin)=793.124 temperature=989.140 | | Etotal =778.994 grad(E)=65.352 E(BOND)=237.797 E(ANGL)=393.144 | | E(IMPR)=88.638 E(VDW )=15.108 E(CDIH)=29.773 E(NOE )=14.533 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1573.112 E(kin)=846.767 temperature=1056.041 | | Etotal =726.345 grad(E)=62.584 E(BOND)=276.432 E(ANGL)=311.835 | | E(IMPR)=81.228 E(VDW )=14.579 E(CDIH)=31.350 E(NOE )=10.921 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1556.964 E(kin)=783.879 temperature=977.611 | | Etotal =773.085 grad(E)=66.102 E(BOND)=256.944 E(ANGL)=376.519 | | E(IMPR)=78.330 E(VDW )=15.608 E(CDIH)=29.318 E(NOE )=16.365 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1549.978 E(kin)=821.142 temperature=1024.083 | | Etotal =728.836 grad(E)=62.634 E(BOND)=231.007 E(ANGL)=350.895 | | E(IMPR)=87.902 E(VDW )=15.286 E(CDIH)=23.146 E(NOE )=20.599 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1555.774 E(kin)=837.688 temperature=1044.718 | | Etotal =718.086 grad(E)=62.789 E(BOND)=237.987 E(ANGL)=365.552 | | E(IMPR)=65.073 E(VDW )=15.397 E(CDIH)=18.488 E(NOE )=15.590 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1553.822 E(kin)=840.118 temperature=1047.749 | | Etotal =713.704 grad(E)=60.152 E(BOND)=210.673 E(ANGL)=351.482 | | E(IMPR)=100.994 E(VDW )=17.034 E(CDIH)=14.144 E(NOE )=19.378 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1561.391 E(kin)=764.507 temperature=953.451 | | Etotal =796.884 grad(E)=65.164 E(BOND)=293.071 E(ANGL)=350.507 | | E(IMPR)=97.246 E(VDW )=19.709 E(CDIH)=20.660 E(NOE )=15.690 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1561.822 E(kin)=782.948 temperature=976.449 | | Etotal =778.874 grad(E)=64.623 E(BOND)=254.803 E(ANGL)=376.976 | | E(IMPR)=82.781 E(VDW )=20.535 E(CDIH)=28.124 E(NOE )=15.655 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1545.750 E(kin)=830.461 temperature=1035.705 | | Etotal =715.289 grad(E)=64.349 E(BOND)=241.850 E(ANGL)=326.022 | | E(IMPR)=74.243 E(VDW )=23.083 E(CDIH)=28.544 E(NOE )=21.547 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1570.723 E(kin)=807.717 temperature=1007.340 | | Etotal =763.005 grad(E)=64.280 E(BOND)=244.906 E(ANGL)=362.163 | | E(IMPR)=86.038 E(VDW )=24.470 E(CDIH)=30.495 E(NOE )=14.934 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1586.281 E(kin)=778.621 temperature=971.053 | | Etotal =807.660 grad(E)=65.661 E(BOND)=262.306 E(ANGL)=381.611 | | E(IMPR)=84.874 E(VDW )=27.803 E(CDIH)=25.286 E(NOE )=25.780 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1599.653 E(kin)=822.876 temperature=1026.246 | | Etotal =776.777 grad(E)=66.841 E(BOND)=277.424 E(ANGL)=355.556 | | E(IMPR)=82.138 E(VDW )=28.564 E(CDIH)=22.345 E(NOE )=10.750 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1602.020 E(kin)=827.416 temperature=1031.908 | | Etotal =774.604 grad(E)=66.443 E(BOND)=294.557 E(ANGL)=337.713 | | E(IMPR)=75.238 E(VDW )=31.702 E(CDIH)=26.782 E(NOE )=8.611 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1590.336 E(kin)=798.177 temperature=995.442 | | Etotal =792.159 grad(E)=66.387 E(BOND)=255.773 E(ANGL)=361.885 | | E(IMPR)=88.861 E(VDW )=34.779 E(CDIH)=35.041 E(NOE )=15.819 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1630.708 E(kin)=844.808 temperature=1053.598 | | Etotal =785.900 grad(E)=68.277 E(BOND)=277.495 E(ANGL)=350.917 | | E(IMPR)=63.714 E(VDW )=37.850 E(CDIH)=37.642 E(NOE )=18.281 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1606.521 E(kin)=816.520 temperature=1018.319 | | Etotal =790.001 grad(E)=68.764 E(BOND)=290.812 E(ANGL)=322.811 | | E(IMPR)=73.171 E(VDW )=41.355 E(CDIH)=25.264 E(NOE )=36.589 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1586.493 E(kin)=808.958 temperature=1008.888 | | Etotal =777.535 grad(E)=66.953 E(BOND)=263.787 E(ANGL)=338.890 | | E(IMPR)=84.598 E(VDW )=42.566 E(CDIH)=30.980 E(NOE )=16.716 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1612.801 E(kin)=820.829 temperature=1023.693 | | Etotal =791.972 grad(E)=66.874 E(BOND)=240.415 E(ANGL)=387.060 | | E(IMPR)=69.642 E(VDW )=43.369 E(CDIH)=36.597 E(NOE )=14.889 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1624.545 E(kin)=763.298 temperature=951.944 | | Etotal =861.247 grad(E)=71.894 E(BOND)=287.074 E(ANGL)=384.270 | | E(IMPR)=87.744 E(VDW )=42.448 E(CDIH)=46.118 E(NOE )=13.593 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1625.492 E(kin)=797.230 temperature=994.262 | | Etotal =828.262 grad(E)=68.239 E(BOND)=261.296 E(ANGL)=397.941 | | E(IMPR)=80.483 E(VDW )=43.196 E(CDIH)=34.005 E(NOE )=11.342 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1626.720 E(kin)=808.112 temperature=1007.833 | | Etotal =818.607 grad(E)=66.300 E(BOND)=245.536 E(ANGL)=401.075 | | E(IMPR)=79.068 E(VDW )=42.660 E(CDIH)=33.660 E(NOE )=16.608 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1615.648 E(kin)=787.499 temperature=982.126 | | Etotal =828.149 grad(E)=68.683 E(BOND)=297.811 E(ANGL)=356.493 | | E(IMPR)=79.941 E(VDW )=42.228 E(CDIH)=37.610 E(NOE )=14.066 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1663.097 E(kin)=786.920 temperature=981.404 | | Etotal =876.177 grad(E)=71.408 E(BOND)=287.644 E(ANGL)=421.431 | | E(IMPR)=71.587 E(VDW )=43.158 E(CDIH)=39.395 E(NOE )=12.962 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1637.176 E(kin)=842.726 temperature=1051.002 | | Etotal =794.450 grad(E)=67.322 E(BOND)=255.834 E(ANGL)=362.080 | | E(IMPR)=71.945 E(VDW )=40.710 E(CDIH)=32.695 E(NOE )=31.186 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1610.897 E(kin)=792.214 temperature=988.006 | | Etotal =818.682 grad(E)=68.696 E(BOND)=269.862 E(ANGL)=403.134 | | E(IMPR)=55.208 E(VDW )=36.783 E(CDIH)=31.596 E(NOE )=22.100 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1591.251 E(kin)=798.666 temperature=996.052 | | Etotal =792.586 grad(E)=68.747 E(BOND)=260.572 E(ANGL)=377.789 | | E(IMPR)=82.534 E(VDW )=31.247 E(CDIH)=25.187 E(NOE )=15.256 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1584.252 E(kin)=825.597 temperature=1029.639 | | Etotal =758.655 grad(E)=66.526 E(BOND)=261.794 E(ANGL)=349.367 | | E(IMPR)=82.528 E(VDW )=26.676 E(CDIH)=22.065 E(NOE )=16.224 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1576.273 E(kin)=825.504 temperature=1029.522 | | Etotal =750.770 grad(E)=68.038 E(BOND)=274.278 E(ANGL)=334.826 | | E(IMPR)=82.321 E(VDW )=25.163 E(CDIH)=25.191 E(NOE )=8.990 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1558.314 E(kin)=788.182 temperature=982.977 | | Etotal =770.132 grad(E)=67.830 E(BOND)=261.592 E(ANGL)=373.618 | | E(IMPR)=64.472 E(VDW )=22.741 E(CDIH)=20.783 E(NOE )=26.926 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1557.615 E(kin)=794.210 temperature=990.494 | | Etotal =763.405 grad(E)=66.881 E(BOND)=254.220 E(ANGL)=385.290 | | E(IMPR)=64.807 E(VDW )=22.204 E(CDIH)=22.053 E(NOE )=14.831 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1545.541 E(kin)=794.375 temperature=990.701 | | Etotal =751.166 grad(E)=66.742 E(BOND)=275.853 E(ANGL)=345.320 | | E(IMPR)=72.550 E(VDW )=22.950 E(CDIH)=25.556 E(NOE )=8.937 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1534.656 E(kin)=789.439 temperature=984.544 | | Etotal =745.217 grad(E)=67.446 E(BOND)=253.119 E(ANGL)=356.627 | | E(IMPR)=77.768 E(VDW )=24.785 E(CDIH)=23.678 E(NOE )=9.239 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1562.641 E(kin)=794.883 temperature=991.334 | | Etotal =767.758 grad(E)=67.190 E(BOND)=290.350 E(ANGL)=345.196 | | E(IMPR)=71.817 E(VDW )=27.357 E(CDIH)=18.744 E(NOE )=14.294 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1564.395 E(kin)=827.181 temperature=1031.614 | | Etotal =737.214 grad(E)=67.460 E(BOND)=276.939 E(ANGL)=346.989 | | E(IMPR)=51.580 E(VDW )=28.566 E(CDIH)=17.157 E(NOE )=15.983 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1586.593 E(kin)=828.398 temperature=1033.133 | | Etotal =758.195 grad(E)=67.408 E(BOND)=280.476 E(ANGL)=334.077 | | E(IMPR)=72.759 E(VDW )=27.216 E(CDIH)=27.535 E(NOE )=16.132 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1586.400 E(kin)=814.215 temperature=1015.444 | | Etotal =772.185 grad(E)=67.202 E(BOND)=266.219 E(ANGL)=355.859 | | E(IMPR)=73.609 E(VDW )=27.985 E(CDIH)=28.301 E(NOE )=20.213 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1570.831 E(kin)=805.037 temperature=1003.998 | | Etotal =765.794 grad(E)=67.323 E(BOND)=292.494 E(ANGL)=341.915 | | E(IMPR)=63.165 E(VDW )=24.842 E(CDIH)=28.290 E(NOE )=15.088 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1569.253 E(kin)=818.515 temperature=1020.807 | | Etotal =750.738 grad(E)=65.305 E(BOND)=266.994 E(ANGL)=342.429 | | E(IMPR)=84.867 E(VDW )=23.074 E(CDIH)=24.569 E(NOE )=8.804 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1551.355 E(kin)=804.221 temperature=1002.979 | | Etotal =747.134 grad(E)=65.546 E(BOND)=252.849 E(ANGL)=346.443 | | E(IMPR)=90.818 E(VDW )=19.433 E(CDIH)=24.114 E(NOE )=13.478 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1561.584 E(kin)=797.783 temperature=994.951 | | Etotal =763.801 grad(E)=67.446 E(BOND)=267.792 E(ANGL)=356.381 | | E(IMPR)=76.740 E(VDW )=19.492 E(CDIH)=30.437 E(NOE )=12.958 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1559.269 E(kin)=761.885 temperature=950.181 | | Etotal =797.384 grad(E)=68.661 E(BOND)=300.039 E(ANGL)=367.653 | | E(IMPR)=65.025 E(VDW )=17.494 E(CDIH)=32.299 E(NOE )=14.873 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1581.422 E(kin)=849.124 temperature=1058.981 | | Etotal =732.298 grad(E)=65.376 E(BOND)=234.133 E(ANGL)=365.677 | | E(IMPR)=71.661 E(VDW )=17.828 E(CDIH)=27.852 E(NOE )=15.147 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1580.646 E(kin)=791.209 temperature=986.752 | | Etotal =789.437 grad(E)=68.428 E(BOND)=279.031 E(ANGL)=365.106 | | E(IMPR)=68.467 E(VDW )=16.893 E(CDIH)=26.167 E(NOE )=33.772 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1570.138 E(kin)=829.989 temperature=1035.117 | | Etotal =740.149 grad(E)=67.211 E(BOND)=284.076 E(ANGL)=325.570 | | E(IMPR)=63.197 E(VDW )=16.031 E(CDIH)=27.477 E(NOE )=23.799 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1579.793 E(kin)=802.402 temperature=1000.711 | | Etotal =777.391 grad(E)=65.744 E(BOND)=248.309 E(ANGL)=414.949 | | E(IMPR)=62.528 E(VDW )=16.942 E(CDIH)=22.219 E(NOE )=12.445 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1560.487 E(kin)=807.612 temperature=1007.209 | | Etotal =752.875 grad(E)=67.473 E(BOND)=271.845 E(ANGL)=351.406 | | E(IMPR)=84.585 E(VDW )=15.547 E(CDIH)=21.455 E(NOE )=8.038 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1547.826 E(kin)=822.181 temperature=1025.379 | | Etotal =725.645 grad(E)=64.146 E(BOND)=255.608 E(ANGL)=335.352 | | E(IMPR)=82.440 E(VDW )=16.782 E(CDIH)=20.269 E(NOE )=15.194 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1547.693 E(kin)=768.394 temperature=958.299 | | Etotal =779.298 grad(E)=69.058 E(BOND)=278.477 E(ANGL)=363.039 | | E(IMPR)=88.491 E(VDW )=17.350 E(CDIH)=18.730 E(NOE )=13.212 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1531.901 E(kin)=797.624 temperature=994.753 | | Etotal =734.277 grad(E)=67.692 E(BOND)=284.548 E(ANGL)=309.554 | | E(IMPR)=82.220 E(VDW )=18.925 E(CDIH)=24.887 E(NOE )=14.142 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1554.395 E(kin)=795.790 temperature=992.465 | | Etotal =758.606 grad(E)=67.198 E(BOND)=255.308 E(ANGL)=357.340 | | E(IMPR)=84.808 E(VDW )=19.615 E(CDIH)=23.147 E(NOE )=18.386 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1545.596 E(kin)=817.365 temperature=1019.373 | | Etotal =728.231 grad(E)=65.142 E(BOND)=256.729 E(ANGL)=354.158 | | E(IMPR)=70.132 E(VDW )=21.100 E(CDIH)=15.430 E(NOE )=10.682 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1544.433 E(kin)=778.048 temperature=970.339 | | Etotal =766.385 grad(E)=69.512 E(BOND)=261.709 E(ANGL)=360.113 | | E(IMPR)=78.257 E(VDW )=23.337 E(CDIH)=19.021 E(NOE )=23.947 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1556.684 E(kin)=778.606 temperature=971.034 | | Etotal =778.078 grad(E)=68.553 E(BOND)=274.717 E(ANGL)=369.188 | | E(IMPR)=66.747 E(VDW )=24.099 E(CDIH)=28.506 E(NOE )=14.822 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1569.126 E(kin)=778.756 temperature=971.221 | | Etotal =790.370 grad(E)=68.234 E(BOND)=307.774 E(ANGL)=333.902 | | E(IMPR)=77.774 E(VDW )=25.149 E(CDIH)=27.865 E(NOE )=17.906 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1554.314 E(kin)=836.612 temperature=1043.376 | | Etotal =717.703 grad(E)=65.044 E(BOND)=257.503 E(ANGL)=319.496 | | E(IMPR)=82.507 E(VDW )=23.603 E(CDIH)=21.580 E(NOE )=13.015 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1566.952 E(kin)=810.912 temperature=1011.325 | | Etotal =756.040 grad(E)=67.022 E(BOND)=274.855 E(ANGL)=351.957 | | E(IMPR)=67.668 E(VDW )=23.392 E(CDIH)=24.393 E(NOE )=13.775 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1579.523 E(kin)=785.307 temperature=979.391 | | Etotal =794.216 grad(E)=68.047 E(BOND)=273.561 E(ANGL)=382.278 | | E(IMPR)=67.940 E(VDW )=23.812 E(CDIH)=24.618 E(NOE )=22.007 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1600.343 E(kin)=823.286 temperature=1026.757 | | Etotal =777.057 grad(E)=66.296 E(BOND)=272.686 E(ANGL)=348.811 | | E(IMPR)=90.678 E(VDW )=26.894 E(CDIH)=17.448 E(NOE )=20.540 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1582.168 E(kin)=829.601 temperature=1034.633 | | Etotal =752.566 grad(E)=65.192 E(BOND)=243.626 E(ANGL)=342.989 | | E(IMPR)=93.031 E(VDW )=29.206 E(CDIH)=29.042 E(NOE )=14.672 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1569.139 E(kin)=806.723 temperature=1006.100 | | Etotal =762.417 grad(E)=65.898 E(BOND)=258.102 E(ANGL)=351.336 | | E(IMPR)=85.302 E(VDW )=30.541 E(CDIH)=20.575 E(NOE )=16.560 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1592.752 E(kin)=793.826 temperature=990.015 | | Etotal =798.926 grad(E)=68.297 E(BOND)=266.924 E(ANGL)=383.958 | | E(IMPR)=82.884 E(VDW )=31.651 E(CDIH)=19.137 E(NOE )=14.372 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1614.349 E(kin)=788.867 temperature=983.831 | | Etotal =825.482 grad(E)=69.937 E(BOND)=295.859 E(ANGL)=353.029 | | E(IMPR)=94.358 E(VDW )=34.461 E(CDIH)=30.026 E(NOE )=17.748 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1617.902 E(kin)=789.377 temperature=984.467 | | Etotal =828.525 grad(E)=68.193 E(BOND)=286.700 E(ANGL)=371.793 | | E(IMPR)=101.939 E(VDW )=35.622 E(CDIH)=24.542 E(NOE )=7.929 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1609.666 E(kin)=819.761 temperature=1022.361 | | Etotal =789.905 grad(E)=65.351 E(BOND)=271.085 E(ANGL)=348.473 | | E(IMPR)=92.634 E(VDW )=35.211 E(CDIH)=27.273 E(NOE )=15.229 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1588.840 E(kin)=833.578 temperature=1039.592 | | Etotal =755.262 grad(E)=64.361 E(BOND)=267.674 E(ANGL)=334.510 | | E(IMPR)=78.382 E(VDW )=31.814 E(CDIH)=24.974 E(NOE )=17.908 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1563.585 E(kin)=809.920 temperature=1010.087 | | Etotal =753.665 grad(E)=65.454 E(BOND)=250.832 E(ANGL)=359.771 | | E(IMPR)=75.938 E(VDW )=29.346 E(CDIH)=23.453 E(NOE )=14.325 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1551.244 E(kin)=804.844 temperature=1003.757 | | Etotal =746.400 grad(E)=64.895 E(BOND)=248.414 E(ANGL)=357.186 | | E(IMPR)=66.063 E(VDW )=25.042 E(CDIH)=24.829 E(NOE )=24.867 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1586.925 E(kin)=809.143 temperature=1009.119 | | Etotal =777.782 grad(E)=66.949 E(BOND)=267.810 E(ANGL)=356.861 | | E(IMPR)=72.013 E(VDW )=22.093 E(CDIH)=39.962 E(NOE )=19.043 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1601.806 E(kin)=767.784 temperature=957.538 | | Etotal =834.021 grad(E)=68.905 E(BOND)=274.585 E(ANGL)=394.082 | | E(IMPR)=79.674 E(VDW )=21.459 E(CDIH)=50.643 E(NOE )=13.578 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1591.014 E(kin)=802.515 temperature=1000.852 | | Etotal =788.500 grad(E)=67.191 E(BOND)=275.653 E(ANGL)=348.864 | | E(IMPR)=77.057 E(VDW )=19.621 E(CDIH)=45.905 E(NOE )=21.401 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1559.138 E(kin)=779.619 temperature=972.298 | | Etotal =779.519 grad(E)=67.142 E(BOND)=263.486 E(ANGL)=355.358 | | E(IMPR)=85.246 E(VDW )=18.968 E(CDIH)=38.432 E(NOE )=18.029 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1574.541 E(kin)=794.173 temperature=990.449 | | Etotal =780.368 grad(E)=65.420 E(BOND)=259.749 E(ANGL)=349.006 | | E(IMPR)=88.171 E(VDW )=17.652 E(CDIH)=45.413 E(NOE )=20.378 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1567.020 E(kin)=808.054 temperature=1007.760 | | Etotal =758.966 grad(E)=67.619 E(BOND)=270.233 E(ANGL)=327.153 | | E(IMPR)=86.802 E(VDW )=16.718 E(CDIH)=38.758 E(NOE )=19.301 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1577.286 E(kin)=757.651 temperature=944.901 | | Etotal =819.635 grad(E)=67.936 E(BOND)=260.751 E(ANGL)=404.326 | | E(IMPR)=75.168 E(VDW )=15.717 E(CDIH)=39.187 E(NOE )=24.485 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1586.655 E(kin)=788.253 temperature=983.065 | | Etotal =798.403 grad(E)=67.875 E(BOND)=280.581 E(ANGL)=334.514 | | E(IMPR)=97.478 E(VDW )=16.687 E(CDIH)=44.298 E(NOE )=24.844 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1583.911 E(kin)=769.267 temperature=959.388 | | Etotal =814.643 grad(E)=69.683 E(BOND)=315.185 E(ANGL)=349.485 | | E(IMPR)=80.573 E(VDW )=16.689 E(CDIH)=38.971 E(NOE )=13.741 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1585.866 E(kin)=795.522 temperature=992.131 | | Etotal =790.344 grad(E)=68.692 E(BOND)=287.560 E(ANGL)=343.566 | | E(IMPR)=80.956 E(VDW )=17.669 E(CDIH)=34.818 E(NOE )=25.776 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1563.968 E(kin)=803.532 temperature=1002.120 | | Etotal =760.436 grad(E)=69.411 E(BOND)=296.254 E(ANGL)=324.476 | | E(IMPR)=63.039 E(VDW )=18.377 E(CDIH)=38.601 E(NOE )=19.689 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1575.542 E(kin)=840.081 temperature=1047.702 | | Etotal =735.461 grad(E)=67.824 E(BOND)=271.935 E(ANGL)=310.584 | | E(IMPR)=83.698 E(VDW )=17.202 E(CDIH)=38.086 E(NOE )=13.957 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1543.124 E(kin)=793.094 temperature=989.103 | | Etotal =750.030 grad(E)=67.346 E(BOND)=275.233 E(ANGL)=347.425 | | E(IMPR)=69.120 E(VDW )=18.526 E(CDIH)=26.290 E(NOE )=13.436 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1523.997 E(kin)=838.745 temperature=1046.037 | | Etotal =685.251 grad(E)=63.670 E(BOND)=256.484 E(ANGL)=290.327 | | E(IMPR)=73.124 E(VDW )=19.116 E(CDIH)=25.619 E(NOE )=20.582 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1536.148 E(kin)=835.405 temperature=1041.871 | | Etotal =700.743 grad(E)=64.932 E(BOND)=260.498 E(ANGL)=309.338 | | E(IMPR)=79.505 E(VDW )=18.545 E(CDIH)=22.531 E(NOE )=10.326 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1534.911 E(kin)=790.702 temperature=986.120 | | Etotal =744.209 grad(E)=67.649 E(BOND)=278.217 E(ANGL)=346.753 | | E(IMPR)=65.183 E(VDW )=18.996 E(CDIH)=25.163 E(NOE )=9.897 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1535.671 E(kin)=823.192 temperature=1026.639 | | Etotal =712.479 grad(E)=64.177 E(BOND)=257.719 E(ANGL)=318.019 | | E(IMPR)=73.612 E(VDW )=19.213 E(CDIH)=29.228 E(NOE )=14.688 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1533.190 E(kin)=795.237 temperature=991.775 | | Etotal =737.953 grad(E)=67.335 E(BOND)=270.834 E(ANGL)=337.443 | | E(IMPR)=73.674 E(VDW )=20.696 E(CDIH)=24.566 E(NOE )=10.740 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1527.099 E(kin)=789.144 temperature=984.177 | | Etotal =737.955 grad(E)=66.462 E(BOND)=266.475 E(ANGL)=334.070 | | E(IMPR)=81.267 E(VDW )=22.091 E(CDIH)=19.783 E(NOE )=14.269 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1570.040 E(kin)=786.221 temperature=980.532 | | Etotal =783.819 grad(E)=65.993 E(BOND)=296.713 E(ANGL)=343.674 | | E(IMPR)=71.481 E(VDW )=22.000 E(CDIH)=35.325 E(NOE )=14.625 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1561.682 E(kin)=831.027 temperature=1036.411 | | Etotal =730.655 grad(E)=67.006 E(BOND)=256.961 E(ANGL)=322.493 | | E(IMPR)=66.296 E(VDW )=21.984 E(CDIH)=43.425 E(NOE )=19.496 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1565.654 E(kin)=840.707 temperature=1048.484 | | Etotal =724.947 grad(E)=64.861 E(BOND)=259.721 E(ANGL)=322.430 | | E(IMPR)=71.879 E(VDW )=20.328 E(CDIH)=34.689 E(NOE )=15.900 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1560.015 E(kin)=765.545 temperature=954.745 | | Etotal =794.470 grad(E)=69.000 E(BOND)=231.540 E(ANGL)=421.281 | | E(IMPR)=84.004 E(VDW )=20.085 E(CDIH)=24.942 E(NOE )=12.618 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2788.831 E(kin)=811.083 temperature=1011.538 | | Etotal =1977.748 grad(E)=152.652 E(BOND)=258.656 E(ANGL)=810.502 | | E(IMPR)=846.925 E(VDW )=19.893 E(CDIH)=25.223 E(NOE )=16.550 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1800.742 E(kin)=837.188 temperature=1044.095 | | Etotal =963.554 grad(E)=103.031 E(BOND)=291.978 E(ANGL)=442.123 | | E(IMPR)=154.005 E(VDW )=18.110 E(CDIH)=26.417 E(NOE )=30.921 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1709.612 E(kin)=826.629 temperature=1030.925 | | Etotal =882.983 grad(E)=93.878 E(BOND)=240.645 E(ANGL)=421.427 | | E(IMPR)=150.725 E(VDW )=18.466 E(CDIH)=31.069 E(NOE )=20.651 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1722.171 E(kin)=769.450 temperature=959.616 | | Etotal =952.720 grad(E)=100.061 E(BOND)=303.233 E(ANGL)=404.377 | | E(IMPR)=171.602 E(VDW )=19.558 E(CDIH)=31.149 E(NOE )=22.802 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1716.643 E(kin)=774.500 temperature=965.914 | | Etotal =942.143 grad(E)=105.415 E(BOND)=310.666 E(ANGL)=399.848 | | E(IMPR)=167.989 E(VDW )=17.596 E(CDIH)=22.633 E(NOE )=23.411 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1683.358 E(kin)=797.081 temperature=994.075 | | Etotal =886.277 grad(E)=97.648 E(BOND)=283.505 E(ANGL)=384.111 | | E(IMPR)=162.131 E(VDW )=15.996 E(CDIH)=22.471 E(NOE )=18.063 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1707.899 E(kin)=789.693 temperature=984.862 | | Etotal =918.206 grad(E)=101.403 E(BOND)=315.076 E(ANGL)=387.252 | | E(IMPR)=154.785 E(VDW )=16.263 E(CDIH)=22.236 E(NOE )=22.594 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1709.521 E(kin)=770.185 temperature=960.532 | | Etotal =939.337 grad(E)=104.367 E(BOND)=311.316 E(ANGL)=393.849 | | E(IMPR)=166.756 E(VDW )=15.308 E(CDIH)=30.705 E(NOE )=21.404 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1721.755 E(kin)=792.023 temperature=987.767 | | Etotal =929.733 grad(E)=102.341 E(BOND)=254.675 E(ANGL)=441.585 | | E(IMPR)=156.670 E(VDW )=14.901 E(CDIH)=17.849 E(NOE )=44.052 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1714.651 E(kin)=811.088 temperature=1011.544 | | Etotal =903.562 grad(E)=102.451 E(BOND)=282.905 E(ANGL)=446.432 | | E(IMPR)=107.460 E(VDW )=14.452 E(CDIH)=16.369 E(NOE )=35.944 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1723.030 E(kin)=815.214 temperature=1016.689 | | Etotal =907.817 grad(E)=97.671 E(BOND)=268.943 E(ANGL)=426.018 | | E(IMPR)=139.012 E(VDW )=14.855 E(CDIH)=22.628 E(NOE )=36.360 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1703.221 E(kin)=796.980 temperature=993.950 | | Etotal =906.241 grad(E)=100.365 E(BOND)=342.342 E(ANGL)=386.493 | | E(IMPR)=104.643 E(VDW )=13.282 E(CDIH)=30.071 E(NOE )=29.409 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1694.550 E(kin)=862.156 temperature=1075.234 | | Etotal =832.394 grad(E)=96.866 E(BOND)=236.487 E(ANGL)=411.260 | | E(IMPR)=119.980 E(VDW )=14.182 E(CDIH)=26.495 E(NOE )=23.989 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1661.005 E(kin)=768.536 temperature=958.476 | | Etotal =892.469 grad(E)=96.307 E(BOND)=314.651 E(ANGL)=408.322 | | E(IMPR)=120.739 E(VDW )=13.610 E(CDIH)=15.971 E(NOE )=19.176 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1659.554 E(kin)=816.164 temperature=1017.874 | | Etotal =843.390 grad(E)=96.461 E(BOND)=286.411 E(ANGL)=393.991 | | E(IMPR)=107.431 E(VDW )=15.157 E(CDIH)=16.354 E(NOE )=24.046 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1668.117 E(kin)=824.003 temperature=1027.651 | | Etotal =844.114 grad(E)=103.008 E(BOND)=301.209 E(ANGL)=364.494 | | E(IMPR)=129.918 E(VDW )=15.279 E(CDIH)=15.500 E(NOE )=17.715 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1699.558 E(kin)=811.318 temperature=1011.831 | | Etotal =888.240 grad(E)=103.440 E(BOND)=271.079 E(ANGL)=421.550 | | E(IMPR)=139.195 E(VDW )=15.117 E(CDIH)=18.708 E(NOE )=22.592 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1670.029 E(kin)=850.470 temperature=1060.659 | | Etotal =819.559 grad(E)=94.245 E(BOND)=271.003 E(ANGL)=381.454 | | E(IMPR)=115.931 E(VDW )=14.691 E(CDIH)=19.604 E(NOE )=16.877 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1670.242 E(kin)=824.968 temperature=1028.854 | | Etotal =845.274 grad(E)=95.007 E(BOND)=274.697 E(ANGL)=394.515 | | E(IMPR)=117.888 E(VDW )=13.349 E(CDIH)=19.439 E(NOE )=25.386 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1672.803 E(kin)=778.296 temperature=970.648 | | Etotal =894.507 grad(E)=101.440 E(BOND)=300.841 E(ANGL)=420.435 | | E(IMPR)=127.019 E(VDW )=14.192 E(CDIH)=12.663 E(NOE )=19.356 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1675.276 E(kin)=781.801 temperature=975.020 | | Etotal =893.474 grad(E)=100.201 E(BOND)=286.517 E(ANGL)=421.468 | | E(IMPR)=126.523 E(VDW )=14.021 E(CDIH)=19.588 E(NOE )=25.357 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1689.930 E(kin)=774.825 temperature=966.319 | | Etotal =915.105 grad(E)=100.461 E(BOND)=348.042 E(ANGL)=372.906 | | E(IMPR)=121.316 E(VDW )=13.777 E(CDIH)=21.055 E(NOE )=38.010 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1687.374 E(kin)=806.587 temperature=1005.931 | | Etotal =880.787 grad(E)=98.558 E(BOND)=305.325 E(ANGL)=420.070 | | E(IMPR)=98.055 E(VDW )=14.746 E(CDIH)=24.705 E(NOE )=17.886 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1702.207 E(kin)=781.282 temperature=974.372 | | Etotal =920.925 grad(E)=98.739 E(BOND)=275.543 E(ANGL)=451.645 | | E(IMPR)=135.384 E(VDW )=14.796 E(CDIH)=22.149 E(NOE )=21.408 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1682.690 E(kin)=829.350 temperature=1034.319 | | Etotal =853.340 grad(E)=94.759 E(BOND)=242.586 E(ANGL)=422.724 | | E(IMPR)=121.149 E(VDW )=14.404 E(CDIH)=20.293 E(NOE )=32.185 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1692.930 E(kin)=785.180 temperature=979.233 | | Etotal =907.750 grad(E)=100.625 E(BOND)=299.989 E(ANGL)=425.925 | | E(IMPR)=120.795 E(VDW )=15.236 E(CDIH)=20.400 E(NOE )=25.405 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1674.648 E(kin)=765.601 temperature=954.816 | | Etotal =909.047 grad(E)=102.002 E(BOND)=297.123 E(ANGL)=443.989 | | E(IMPR)=113.446 E(VDW )=15.588 E(CDIH)=22.889 E(NOE )=16.011 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1719.626 E(kin)=766.961 temperature=956.511 | | Etotal =952.666 grad(E)=101.594 E(BOND)=339.783 E(ANGL)=424.259 | | E(IMPR)=118.842 E(VDW )=15.462 E(CDIH)=19.729 E(NOE )=34.590 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1683.276 E(kin)=801.211 temperature=999.226 | | Etotal =882.065 grad(E)=96.214 E(BOND)=344.909 E(ANGL)=367.049 | | E(IMPR)=117.912 E(VDW )=16.539 E(CDIH)=20.900 E(NOE )=14.756 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1681.221 E(kin)=795.718 temperature=992.376 | | Etotal =885.503 grad(E)=98.381 E(BOND)=275.709 E(ANGL)=445.778 | | E(IMPR)=107.298 E(VDW )=17.174 E(CDIH)=15.331 E(NOE )=24.214 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1674.622 E(kin)=803.899 temperature=1002.579 | | Etotal =870.723 grad(E)=97.182 E(BOND)=283.870 E(ANGL)=415.657 | | E(IMPR)=113.206 E(VDW )=18.409 E(CDIH)=16.492 E(NOE )=23.088 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1675.614 E(kin)=827.607 temperature=1032.146 | | Etotal =848.007 grad(E)=92.977 E(BOND)=304.526 E(ANGL)=378.033 | | E(IMPR)=100.706 E(VDW )=20.555 E(CDIH)=23.953 E(NOE )=20.233 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1708.530 E(kin)=824.439 temperature=1028.195 | | Etotal =884.091 grad(E)=100.948 E(BOND)=306.774 E(ANGL)=411.604 | | E(IMPR)=99.842 E(VDW )=20.789 E(CDIH)=23.105 E(NOE )=21.977 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1683.944 E(kin)=802.156 temperature=1000.405 | | Etotal =881.788 grad(E)=93.951 E(BOND)=267.428 E(ANGL)=423.700 | | E(IMPR)=131.199 E(VDW )=20.950 E(CDIH)=24.606 E(NOE )=13.905 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1691.243 E(kin)=774.442 temperature=965.841 | | Etotal =916.802 grad(E)=96.920 E(BOND)=274.204 E(ANGL)=487.799 | | E(IMPR)=91.339 E(VDW )=18.466 E(CDIH)=18.839 E(NOE )=26.155 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1679.954 E(kin)=825.899 temperature=1030.016 | | Etotal =854.055 grad(E)=99.337 E(BOND)=309.148 E(ANGL)=371.282 | | E(IMPR)=120.216 E(VDW )=17.870 E(CDIH)=16.658 E(NOE )=18.881 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1670.057 E(kin)=806.407 temperature=1005.706 | | Etotal =863.650 grad(E)=97.741 E(BOND)=258.332 E(ANGL)=444.860 | | E(IMPR)=112.107 E(VDW )=16.183 E(CDIH)=19.012 E(NOE )=13.156 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1686.429 E(kin)=792.949 temperature=988.922 | | Etotal =893.480 grad(E)=99.101 E(BOND)=317.675 E(ANGL)=400.395 | | E(IMPR)=120.182 E(VDW )=17.260 E(CDIH)=20.283 E(NOE )=17.685 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1691.537 E(kin)=796.962 temperature=993.927 | | Etotal =894.575 grad(E)=98.877 E(BOND)=315.111 E(ANGL)=404.477 | | E(IMPR)=113.290 E(VDW )=17.537 E(CDIH)=22.463 E(NOE )=21.697 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1691.958 E(kin)=789.550 temperature=984.684 | | Etotal =902.407 grad(E)=100.742 E(BOND)=261.757 E(ANGL)=464.213 | | E(IMPR)=120.908 E(VDW )=16.619 E(CDIH)=17.034 E(NOE )=21.876 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1687.653 E(kin)=802.729 temperature=1001.119 | | Etotal =884.925 grad(E)=100.569 E(BOND)=284.390 E(ANGL)=423.236 | | E(IMPR)=131.033 E(VDW )=16.730 E(CDIH)=13.052 E(NOE )=16.483 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1683.660 E(kin)=810.730 temperature=1011.097 | | Etotal =872.930 grad(E)=101.677 E(BOND)=283.261 E(ANGL)=406.992 | | E(IMPR)=126.370 E(VDW )=16.042 E(CDIH)=16.355 E(NOE )=23.911 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1701.458 E(kin)=740.539 temperature=923.559 | | Etotal =960.919 grad(E)=106.935 E(BOND)=331.036 E(ANGL)=446.404 | | E(IMPR)=130.712 E(VDW )=16.456 E(CDIH)=20.081 E(NOE )=16.229 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1714.609 E(kin)=860.180 temperature=1072.769 | | Etotal =854.429 grad(E)=96.177 E(BOND)=257.864 E(ANGL)=423.793 | | E(IMPR)=119.824 E(VDW )=16.300 E(CDIH)=13.759 E(NOE )=22.889 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1713.208 E(kin)=778.623 temperature=971.056 | | Etotal =934.585 grad(E)=106.975 E(BOND)=304.075 E(ANGL)=432.588 | | E(IMPR)=145.923 E(VDW )=16.805 E(CDIH)=15.533 E(NOE )=19.661 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1708.824 E(kin)=815.967 temperature=1017.629 | | Etotal =892.856 grad(E)=99.266 E(BOND)=296.701 E(ANGL)=421.283 | | E(IMPR)=117.746 E(VDW )=16.960 E(CDIH)=20.586 E(NOE )=19.580 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1666.037 E(kin)=796.286 temperature=993.083 | | Etotal =869.751 grad(E)=96.008 E(BOND)=288.791 E(ANGL)=424.413 | | E(IMPR)=96.159 E(VDW )=16.396 E(CDIH)=18.973 E(NOE )=25.019 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1696.470 E(kin)=784.219 temperature=978.035 | | Etotal =912.251 grad(E)=99.980 E(BOND)=316.444 E(ANGL)=414.123 | | E(IMPR)=112.542 E(VDW )=18.490 E(CDIH)=24.644 E(NOE )=26.008 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1708.999 E(kin)=785.935 temperature=980.174 | | Etotal =923.064 grad(E)=101.683 E(BOND)=295.082 E(ANGL)=444.601 | | E(IMPR)=122.262 E(VDW )=18.967 E(CDIH)=16.595 E(NOE )=25.557 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1686.261 E(kin)=828.241 temperature=1032.936 | | Etotal =858.020 grad(E)=99.783 E(BOND)=267.925 E(ANGL)=417.623 | | E(IMPR)=100.980 E(VDW )=20.950 E(CDIH)=17.669 E(NOE )=32.874 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1702.823 E(kin)=825.743 temperature=1029.821 | | Etotal =877.080 grad(E)=97.720 E(BOND)=286.355 E(ANGL)=396.650 | | E(IMPR)=118.172 E(VDW )=21.209 E(CDIH)=20.421 E(NOE )=34.273 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1676.346 E(kin)=786.480 temperature=980.854 | | Etotal =889.866 grad(E)=97.043 E(BOND)=299.495 E(ANGL)=393.855 | | E(IMPR)=136.191 E(VDW )=21.526 E(CDIH)=17.740 E(NOE )=21.058 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1704.456 E(kin)=781.875 temperature=975.111 | | Etotal =922.581 grad(E)=102.912 E(BOND)=294.211 E(ANGL)=452.681 | | E(IMPR)=112.927 E(VDW )=21.532 E(CDIH)=18.119 E(NOE )=23.111 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1665.621 E(kin)=823.954 temperature=1027.589 | | Etotal =841.667 grad(E)=96.793 E(BOND)=315.136 E(ANGL)=349.205 | | E(IMPR)=106.413 E(VDW )=21.113 E(CDIH)=18.589 E(NOE )=31.211 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1707.842 E(kin)=824.471 temperature=1028.234 | | Etotal =883.371 grad(E)=98.322 E(BOND)=329.494 E(ANGL)=376.997 | | E(IMPR)=111.226 E(VDW )=22.373 E(CDIH)=21.016 E(NOE )=22.265 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1693.379 E(kin)=754.508 temperature=940.980 | | Etotal =938.871 grad(E)=102.480 E(BOND)=333.312 E(ANGL)=445.950 | | E(IMPR)=96.695 E(VDW )=23.352 E(CDIH)=17.845 E(NOE )=21.718 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1692.529 E(kin)=807.161 temperature=1006.646 | | Etotal =885.368 grad(E)=100.490 E(BOND)=282.281 E(ANGL)=434.278 | | E(IMPR)=108.606 E(VDW )=21.836 E(CDIH)=15.039 E(NOE )=23.330 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1701.263 E(kin)=778.519 temperature=970.926 | | Etotal =922.743 grad(E)=100.733 E(BOND)=313.120 E(ANGL)=461.225 | | E(IMPR)=83.167 E(VDW )=20.444 E(CDIH)=18.718 E(NOE )=26.071 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1692.303 E(kin)=754.048 temperature=940.407 | | Etotal =938.255 grad(E)=103.769 E(BOND)=324.881 E(ANGL)=423.739 | | E(IMPR)=124.357 E(VDW )=18.542 E(CDIH)=19.657 E(NOE )=27.079 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1702.337 E(kin)=777.420 temperature=969.555 | | Etotal =924.918 grad(E)=102.504 E(BOND)=298.889 E(ANGL)=472.517 | | E(IMPR)=91.720 E(VDW )=17.068 E(CDIH)=14.206 E(NOE )=30.519 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1686.129 E(kin)=838.973 temperature=1046.321 | | Etotal =847.155 grad(E)=98.741 E(BOND)=282.524 E(ANGL)=406.133 | | E(IMPR)=98.487 E(VDW )=17.376 E(CDIH)=19.003 E(NOE )=23.632 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1700.669 E(kin)=827.677 temperature=1032.233 | | Etotal =872.993 grad(E)=97.616 E(BOND)=269.866 E(ANGL)=438.970 | | E(IMPR)=103.725 E(VDW )=16.922 E(CDIH)=23.893 E(NOE )=19.617 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1696.047 E(kin)=796.244 temperature=993.032 | | Etotal =899.803 grad(E)=98.864 E(BOND)=282.471 E(ANGL)=446.670 | | E(IMPR)=105.936 E(VDW )=17.724 E(CDIH)=26.015 E(NOE )=20.988 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1696.756 E(kin)=822.385 temperature=1025.634 | | Etotal =874.370 grad(E)=99.540 E(BOND)=277.152 E(ANGL)=436.724 | | E(IMPR)=108.800 E(VDW )=15.803 E(CDIH)=17.991 E(NOE )=17.901 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1695.451 E(kin)=787.988 temperature=982.735 | | Etotal =907.463 grad(E)=102.698 E(BOND)=299.078 E(ANGL)=449.143 | | E(IMPR)=99.261 E(VDW )=15.373 E(CDIH)=21.717 E(NOE )=22.891 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1701.350 E(kin)=810.193 temperature=1010.427 | | Etotal =891.157 grad(E)=100.394 E(BOND)=322.413 E(ANGL)=405.228 | | E(IMPR)=96.871 E(VDW )=14.787 E(CDIH)=21.636 E(NOE )=30.222 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1715.380 E(kin)=826.584 temperature=1030.870 | | Etotal =888.796 grad(E)=99.559 E(BOND)=301.354 E(ANGL)=410.019 | | E(IMPR)=100.971 E(VDW )=16.677 E(CDIH)=29.337 E(NOE )=30.438 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1726.351 E(kin)=819.002 temperature=1021.414 | | Etotal =907.349 grad(E)=99.244 E(BOND)=279.839 E(ANGL)=459.568 | | E(IMPR)=99.218 E(VDW )=16.695 E(CDIH)=23.000 E(NOE )=29.030 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1689.777 E(kin)=856.250 temperature=1067.867 | | Etotal =833.527 grad(E)=98.061 E(BOND)=261.424 E(ANGL)=401.832 | | E(IMPR)=103.714 E(VDW )=15.540 E(CDIH)=20.348 E(NOE )=30.668 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1703.885 E(kin)=809.657 temperature=1009.759 | | Etotal =894.228 grad(E)=102.152 E(BOND)=292.291 E(ANGL)=437.683 | | E(IMPR)=114.158 E(VDW )=16.662 E(CDIH)=15.121 E(NOE )=18.313 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1691.463 E(kin)=786.927 temperature=981.412 | | Etotal =904.535 grad(E)=100.679 E(BOND)=309.821 E(ANGL)=439.869 | | E(IMPR)=93.412 E(VDW )=17.959 E(CDIH)=20.042 E(NOE )=23.432 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1696.682 E(kin)=812.555 temperature=1013.374 | | Etotal =884.127 grad(E)=98.448 E(BOND)=301.507 E(ANGL)=424.091 | | E(IMPR)=82.279 E(VDW )=21.957 E(CDIH)=18.543 E(NOE )=35.750 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1709.617 E(kin)=828.088 temperature=1032.746 | | Etotal =881.529 grad(E)=100.227 E(BOND)=282.937 E(ANGL)=428.938 | | E(IMPR)=105.140 E(VDW )=22.608 E(CDIH)=18.140 E(NOE )=23.767 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1691.487 E(kin)=797.555 temperature=994.667 | | Etotal =893.932 grad(E)=101.349 E(BOND)=306.052 E(ANGL)=430.173 | | E(IMPR)=100.287 E(VDW )=23.824 E(CDIH)=21.093 E(NOE )=12.502 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1678.328 E(kin)=778.135 temperature=970.447 | | Etotal =900.192 grad(E)=99.180 E(BOND)=293.666 E(ANGL)=421.058 | | E(IMPR)=123.275 E(VDW )=24.182 E(CDIH)=11.845 E(NOE )=26.166 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1685.120 E(kin)=818.067 temperature=1020.248 | | Etotal =867.053 grad(E)=99.524 E(BOND)=329.157 E(ANGL)=367.130 | | E(IMPR)=111.765 E(VDW )=25.320 E(CDIH)=13.826 E(NOE )=19.855 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1722.396 E(kin)=788.645 temperature=983.554 | | Etotal =933.751 grad(E)=103.556 E(BOND)=313.719 E(ANGL)=444.134 | | E(IMPR)=112.071 E(VDW )=27.649 E(CDIH)=16.277 E(NOE )=19.901 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1722.116 E(kin)=740.479 temperature=923.485 | | Etotal =981.637 grad(E)=107.854 E(BOND)=343.750 E(ANGL)=445.448 | | E(IMPR)=127.140 E(VDW )=26.966 E(CDIH)=14.280 E(NOE )=24.054 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1707.692 E(kin)=834.239 temperature=1040.416 | | Etotal =873.453 grad(E)=100.046 E(BOND)=310.520 E(ANGL)=381.889 | | E(IMPR)=106.514 E(VDW )=27.730 E(CDIH)=17.302 E(NOE )=29.499 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1712.195 E(kin)=804.693 temperature=1003.568 | | Etotal =907.502 grad(E)=101.982 E(BOND)=293.537 E(ANGL)=439.513 | | E(IMPR)=113.819 E(VDW )=26.689 E(CDIH)=17.611 E(NOE )=16.334 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1690.114 E(kin)=802.876 temperature=1001.302 | | Etotal =887.238 grad(E)=103.870 E(BOND)=280.288 E(ANGL)=428.970 | | E(IMPR)=115.938 E(VDW )=27.068 E(CDIH)=11.992 E(NOE )=22.982 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1690.944 E(kin)=807.226 temperature=1006.727 | | Etotal =883.719 grad(E)=98.179 E(BOND)=299.499 E(ANGL)=430.768 | | E(IMPR)=89.023 E(VDW )=26.307 E(CDIH)=21.311 E(NOE )=16.810 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1704.585 E(kin)=777.620 temperature=969.804 | | Etotal =926.966 grad(E)=107.417 E(BOND)=315.811 E(ANGL)=415.806 | | E(IMPR)=129.180 E(VDW )=25.518 E(CDIH)=18.031 E(NOE )=22.620 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1700.536 E(kin)=814.460 temperature=1015.749 | | Etotal =886.076 grad(E)=104.097 E(BOND)=275.723 E(ANGL)=414.268 | | E(IMPR)=132.530 E(VDW )=24.431 E(CDIH)=15.313 E(NOE )=23.811 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1692.592 E(kin)=807.111 temperature=1006.584 | | Etotal =885.481 grad(E)=104.080 E(BOND)=281.126 E(ANGL)=440.577 | | E(IMPR)=100.599 E(VDW )=22.919 E(CDIH)=18.491 E(NOE )=21.769 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1712.181 E(kin)=820.305 temperature=1023.040 | | Etotal =891.875 grad(E)=103.730 E(BOND)=284.819 E(ANGL)=444.249 | | E(IMPR)=108.347 E(VDW )=21.574 E(CDIH)=15.808 E(NOE )=17.077 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1698.006 E(kin)=808.925 temperature=1008.847 | | Etotal =889.081 grad(E)=105.296 E(BOND)=307.389 E(ANGL)=391.164 | | E(IMPR)=130.471 E(VDW )=20.682 E(CDIH)=14.992 E(NOE )=24.383 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1705.525 E(kin)=783.641 temperature=977.314 | | Etotal =921.884 grad(E)=104.554 E(BOND)=321.538 E(ANGL)=428.290 | | E(IMPR)=103.985 E(VDW )=19.704 E(CDIH)=13.551 E(NOE )=34.815 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1702.819 E(kin)=792.732 temperature=988.652 | | Etotal =910.087 grad(E)=107.890 E(BOND)=247.396 E(ANGL)=459.424 | | E(IMPR)=140.654 E(VDW )=20.270 E(CDIH)=12.650 E(NOE )=29.692 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1682.535 E(kin)=798.782 temperature=996.197 | | Etotal =883.753 grad(E)=104.123 E(BOND)=294.549 E(ANGL)=413.882 | | E(IMPR)=115.814 E(VDW )=21.113 E(CDIH)=17.839 E(NOE )=20.555 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1698.111 E(kin)=805.635 temperature=1004.743 | | Etotal =892.476 grad(E)=103.713 E(BOND)=263.367 E(ANGL)=475.918 | | E(IMPR)=103.430 E(VDW )=21.173 E(CDIH)=16.768 E(NOE )=11.819 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1671.665 E(kin)=785.130 temperature=979.170 | | Etotal =886.535 grad(E)=103.050 E(BOND)=283.035 E(ANGL)=426.977 | | E(IMPR)=117.588 E(VDW )=21.457 E(CDIH)=17.966 E(NOE )=19.512 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1689.892 E(kin)=789.444 temperature=984.551 | | Etotal =900.448 grad(E)=100.703 E(BOND)=284.230 E(ANGL)=447.868 | | E(IMPR)=101.477 E(VDW )=21.534 E(CDIH)=19.855 E(NOE )=25.484 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1705.462 E(kin)=794.077 temperature=990.329 | | Etotal =911.385 grad(E)=104.801 E(BOND)=291.375 E(ANGL)=428.423 | | E(IMPR)=119.137 E(VDW )=21.260 E(CDIH)=23.942 E(NOE )=27.249 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1736.744 E(kin)=830.138 temperature=1035.302 | | Etotal =906.606 grad(E)=104.988 E(BOND)=315.656 E(ANGL)=424.115 | | E(IMPR)=107.443 E(VDW )=23.971 E(CDIH)=24.616 E(NOE )=10.806 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1712.450 E(kin)=767.627 temperature=957.342 | | Etotal =944.823 grad(E)=103.787 E(BOND)=288.938 E(ANGL)=485.579 | | E(IMPR)=97.029 E(VDW )=24.379 E(CDIH)=24.200 E(NOE )=24.698 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1721.681 E(kin)=781.594 temperature=974.761 | | Etotal =940.087 grad(E)=104.615 E(BOND)=300.522 E(ANGL)=470.314 | | E(IMPR)=91.065 E(VDW )=27.770 E(CDIH)=24.053 E(NOE )=26.363 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1717.425 E(kin)=780.183 temperature=973.002 | | Etotal =937.242 grad(E)=102.528 E(BOND)=307.951 E(ANGL)=430.270 | | E(IMPR)=124.200 E(VDW )=29.708 E(CDIH)=22.117 E(NOE )=22.996 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1698.805 E(kin)=762.182 temperature=950.552 | | Etotal =936.622 grad(E)=105.273 E(BOND)=361.135 E(ANGL)=404.070 | | E(IMPR)=105.401 E(VDW )=28.841 E(CDIH)=21.717 E(NOE )=15.458 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1722.169 E(kin)=789.782 temperature=984.973 | | Etotal =932.387 grad(E)=103.284 E(BOND)=276.573 E(ANGL)=479.670 | | E(IMPR)=103.809 E(VDW )=28.697 E(CDIH)=24.924 E(NOE )=18.714 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1716.933 E(kin)=820.769 temperature=1023.617 | | Etotal =896.165 grad(E)=103.020 E(BOND)=297.421 E(ANGL)=425.789 | | E(IMPR)=106.379 E(VDW )=29.487 E(CDIH)=21.730 E(NOE )=15.360 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1697.881 E(kin)=848.391 temperature=1058.067 | | Etotal =849.490 grad(E)=97.411 E(BOND)=275.075 E(ANGL)=415.864 | | E(IMPR)=95.648 E(VDW )=28.151 E(CDIH)=25.605 E(NOE )=9.147 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1709.264 E(kin)=770.185 temperature=960.532 | | Etotal =939.080 grad(E)=102.840 E(BOND)=278.184 E(ANGL)=482.706 | | E(IMPR)=102.482 E(VDW )=29.268 E(CDIH)=27.470 E(NOE )=18.969 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1715.086 E(kin)=845.891 temperature=1054.949 | | Etotal =869.195 grad(E)=96.776 E(BOND)=301.150 E(ANGL)=415.646 | | E(IMPR)=80.817 E(VDW )=28.722 E(CDIH)=24.481 E(NOE )=18.379 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1731.562 E(kin)=762.012 temperature=950.339 | | Etotal =969.550 grad(E)=107.190 E(BOND)=292.332 E(ANGL)=495.026 | | E(IMPR)=110.742 E(VDW )=27.160 E(CDIH)=22.607 E(NOE )=21.683 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1717.094 E(kin)=800.849 temperature=998.774 | | Etotal =916.245 grad(E)=101.093 E(BOND)=331.024 E(ANGL)=418.454 | | E(IMPR)=102.168 E(VDW )=25.190 E(CDIH)=18.850 E(NOE )=20.559 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1690.801 E(kin)=814.909 temperature=1016.309 | | Etotal =875.892 grad(E)=98.900 E(BOND)=330.864 E(ANGL)=380.733 | | E(IMPR)=108.166 E(VDW )=24.676 E(CDIH)=15.532 E(NOE )=15.922 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1700.463 E(kin)=801.318 temperature=999.360 | | Etotal =899.145 grad(E)=100.687 E(BOND)=281.733 E(ANGL)=437.704 | | E(IMPR)=110.307 E(VDW )=25.402 E(CDIH)=21.516 E(NOE )=22.483 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1727.780 E(kin)=788.643 temperature=983.552 | | Etotal =939.137 grad(E)=103.274 E(BOND)=319.671 E(ANGL)=434.639 | | E(IMPR)=111.677 E(VDW )=26.493 E(CDIH)=19.565 E(NOE )=27.093 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1705.125 E(kin)=829.441 temperature=1034.433 | | Etotal =875.684 grad(E)=96.190 E(BOND)=299.443 E(ANGL)=412.389 | | E(IMPR)=96.309 E(VDW )=25.698 E(CDIH)=22.153 E(NOE )=19.692 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1702.524 E(kin)=832.307 temperature=1038.008 | | Etotal =870.217 grad(E)=97.613 E(BOND)=323.681 E(ANGL)=378.349 | | E(IMPR)=98.242 E(VDW )=25.285 E(CDIH)=16.065 E(NOE )=28.594 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1685.579 E(kin)=868.259 temperature=1082.845 | | Etotal =817.320 grad(E)=92.465 E(BOND)=262.584 E(ANGL)=398.347 | | E(IMPR)=92.841 E(VDW )=24.301 E(CDIH)=15.951 E(NOE )=23.294 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1702.640 E(kin)=799.223 temperature=996.746 | | Etotal =903.417 grad(E)=100.958 E(BOND)=296.606 E(ANGL)=421.269 | | E(IMPR)=115.700 E(VDW )=22.918 E(CDIH)=21.945 E(NOE )=24.978 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1706.753 E(kin)=760.804 temperature=948.832 | | Etotal =945.949 grad(E)=107.850 E(BOND)=320.135 E(ANGL)=413.428 | | E(IMPR)=150.595 E(VDW )=20.933 E(CDIH)=18.381 E(NOE )=22.477 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1708.485 E(kin)=829.031 temperature=1033.922 | | Etotal =879.454 grad(E)=102.774 E(BOND)=272.732 E(ANGL)=429.114 | | E(IMPR)=110.310 E(VDW )=20.378 E(CDIH)=19.812 E(NOE )=27.108 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1681.460 E(kin)=835.758 temperature=1042.312 | | Etotal =845.701 grad(E)=96.971 E(BOND)=299.909 E(ANGL)=398.638 | | E(IMPR)=89.356 E(VDW )=19.110 E(CDIH)=19.993 E(NOE )=18.696 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1704.047 E(kin)=796.455 temperature=993.294 | | Etotal =907.593 grad(E)=104.248 E(BOND)=287.963 E(ANGL)=434.587 | | E(IMPR)=126.714 E(VDW )=20.691 E(CDIH)=18.696 E(NOE )=18.941 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1705.699 E(kin)=813.653 temperature=1014.743 | | Etotal =892.046 grad(E)=101.587 E(BOND)=327.209 E(ANGL)=392.191 | | E(IMPR)=112.065 E(VDW )=20.394 E(CDIH)=16.384 E(NOE )=23.803 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1664.246 E(kin)=793.337 temperature=989.406 | | Etotal =870.909 grad(E)=100.422 E(BOND)=284.927 E(ANGL)=426.398 | | E(IMPR)=111.009 E(VDW )=18.328 E(CDIH)=14.346 E(NOE )=15.902 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1669.763 E(kin)=803.003 temperature=1001.461 | | Etotal =866.760 grad(E)=101.382 E(BOND)=284.738 E(ANGL)=425.427 | | E(IMPR)=95.184 E(VDW )=17.029 E(CDIH)=14.933 E(NOE )=29.449 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1694.611 E(kin)=772.506 temperature=963.426 | | Etotal =922.105 grad(E)=101.006 E(BOND)=298.815 E(ANGL)=415.776 | | E(IMPR)=144.559 E(VDW )=16.074 E(CDIH)=15.969 E(NOE )=30.912 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1709.153 E(kin)=744.749 temperature=928.810 | | Etotal =964.404 grad(E)=108.272 E(BOND)=339.571 E(ANGL)=451.229 | | E(IMPR)=113.049 E(VDW )=17.554 E(CDIH)=17.789 E(NOE )=25.213 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1686.055 E(kin)=795.700 temperature=992.353 | | Etotal =890.355 grad(E)=102.582 E(BOND)=282.464 E(ANGL)=420.727 | | E(IMPR)=123.863 E(VDW )=16.586 E(CDIH)=17.012 E(NOE )=29.703 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1688.115 E(kin)=778.545 temperature=970.958 | | Etotal =909.569 grad(E)=103.874 E(BOND)=297.768 E(ANGL)=443.272 | | E(IMPR)=104.791 E(VDW )=17.316 E(CDIH)=15.267 E(NOE )=31.155 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1701.127 E(kin)=768.607 temperature=958.565 | | Etotal =932.519 grad(E)=103.827 E(BOND)=324.859 E(ANGL)=427.904 | | E(IMPR)=117.580 E(VDW )=16.516 E(CDIH)=21.507 E(NOE )=24.152 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1704.690 E(kin)=804.975 temperature=1003.920 | | Etotal =899.716 grad(E)=101.728 E(BOND)=314.046 E(ANGL)=399.534 | | E(IMPR)=125.592 E(VDW )=16.082 E(CDIH)=18.943 E(NOE )=25.518 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1694.867 E(kin)=846.930 temperature=1056.245 | | Etotal =847.937 grad(E)=95.125 E(BOND)=318.107 E(ANGL)=357.005 | | E(IMPR)=111.521 E(VDW )=14.855 E(CDIH)=24.485 E(NOE )=21.963 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1664.704 E(kin)=848.444 temperature=1058.133 | | Etotal =816.260 grad(E)=90.079 E(BOND)=276.960 E(ANGL)=392.094 | | E(IMPR)=83.939 E(VDW )=14.791 E(CDIH)=33.064 E(NOE )=15.412 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1694.756 E(kin)=821.652 temperature=1024.719 | | Etotal =873.104 grad(E)=99.982 E(BOND)=314.173 E(ANGL)=372.023 | | E(IMPR)=122.698 E(VDW )=13.920 E(CDIH)=28.527 E(NOE )=21.763 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1682.108 E(kin)=771.494 temperature=962.164 | | Etotal =910.614 grad(E)=101.046 E(BOND)=294.487 E(ANGL)=465.067 | | E(IMPR)=99.548 E(VDW )=14.710 E(CDIH)=16.899 E(NOE )=19.903 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1680.213 E(kin)=811.607 temperature=1012.192 | | Etotal =868.606 grad(E)=96.684 E(BOND)=318.069 E(ANGL)=408.527 | | E(IMPR)=82.004 E(VDW )=15.919 E(CDIH)=26.063 E(NOE )=18.024 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1703.599 E(kin)=830.284 temperature=1035.484 | | Etotal =873.315 grad(E)=97.752 E(BOND)=271.331 E(ANGL)=433.939 | | E(IMPR)=97.724 E(VDW )=16.136 E(CDIH)=28.651 E(NOE )=25.533 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1721.687 E(kin)=820.274 temperature=1023.000 | | Etotal =901.413 grad(E)=102.255 E(BOND)=283.604 E(ANGL)=453.004 | | E(IMPR)=107.595 E(VDW )=16.246 E(CDIH)=23.307 E(NOE )=17.656 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1701.041 E(kin)=806.193 temperature=1005.439 | | Etotal =894.848 grad(E)=99.076 E(BOND)=270.960 E(ANGL)=415.982 | | E(IMPR)=138.155 E(VDW )=15.874 E(CDIH)=21.859 E(NOE )=32.018 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2593.711 E(kin)=820.937 temperature=1023.827 | | Etotal =1772.775 grad(E)=115.804 E(BOND)=314.134 E(ANGL)=374.493 | | E(IMPR)=114.173 E(VDW )=10.465 E(CDIH)=915.978 E(NOE )=43.533 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1611.467 E(kin)=733.000 temperature=914.157 | | Etotal =878.467 grad(E)=88.071 E(BOND)=235.492 E(ANGL)=409.488 | | E(IMPR)=99.857 E(VDW )=9.537 E(CDIH)=44.321 E(NOE )=79.773 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962270 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1614.649 E(kin)=733.000 temperature=914.157 | | Etotal =881.649 grad(E)=88.072 E(BOND)=235.492 E(ANGL)=409.488 | | E(IMPR)=99.857 E(VDW )=12.719 E(CDIH)=44.321 E(NOE )=79.773 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1521.005 E(kin)=719.948 temperature=897.880 | | Etotal =801.057 grad(E)=91.324 E(BOND)=205.755 E(ANGL)=376.573 | | E(IMPR)=107.565 E(VDW )=8.811 E(CDIH)=27.180 E(NOE )=75.173 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997644 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1523.661 E(kin)=719.948 temperature=897.880 | | Etotal =803.713 grad(E)=91.328 E(BOND)=205.755 E(ANGL)=376.573 | | E(IMPR)=107.565 E(VDW )=11.467 E(CDIH)=27.180 E(NOE )=75.173 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1509.032 E(kin)=645.668 temperature=805.241 | | Etotal =863.364 grad(E)=94.598 E(BOND)=252.221 E(ANGL)=370.422 | | E(IMPR)=116.778 E(VDW )=30.899 E(CDIH)=25.782 E(NOE )=67.263 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.947343 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1519.902 E(kin)=645.668 temperature=805.241 | | Etotal =874.234 grad(E)=94.604 E(BOND)=252.221 E(ANGL)=370.422 | | E(IMPR)=116.778 E(VDW )=41.769 E(CDIH)=25.782 E(NOE )=67.263 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1389.434 E(kin)=678.461 temperature=846.139 | | Etotal =710.973 grad(E)=79.982 E(BOND)=218.965 E(ANGL)=295.752 | | E(IMPR)=68.717 E(VDW )=23.004 E(CDIH)=20.457 E(NOE )=84.077 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05767 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1397.051 E(kin)=678.461 temperature=846.139 | | Etotal =718.590 grad(E)=79.979 E(BOND)=218.965 E(ANGL)=295.752 | | E(IMPR)=68.717 E(VDW )=30.621 E(CDIH)=20.457 E(NOE )=84.077 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1258.824 E(kin)=597.836 temperature=745.588 | | Etotal =660.987 grad(E)=76.290 E(BOND)=214.974 E(ANGL)=283.663 | | E(IMPR)=78.746 E(VDW )=19.587 E(CDIH)=37.692 E(NOE )=26.325 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994118 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1264.742 E(kin)=597.836 temperature=745.588 | | Etotal =666.906 grad(E)=76.299 E(BOND)=214.974 E(ANGL)=283.663 | | E(IMPR)=78.746 E(VDW )=25.505 E(CDIH)=37.692 E(NOE )=26.325 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1217.269 E(kin)=553.539 temperature=690.343 | | Etotal =663.730 grad(E)=78.682 E(BOND)=188.685 E(ANGL)=265.367 | | E(IMPR)=89.117 E(VDW )=25.250 E(CDIH)=21.076 E(NOE )=74.235 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986204 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1224.796 E(kin)=553.539 temperature=690.343 | | Etotal =671.258 grad(E)=78.684 E(BOND)=188.685 E(ANGL)=265.367 | | E(IMPR)=89.117 E(VDW )=32.777 E(CDIH)=21.076 E(NOE )=74.235 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1152.740 E(kin)=500.012 temperature=623.587 | | Etotal =652.729 grad(E)=75.760 E(BOND)=176.538 E(ANGL)=282.964 | | E(IMPR)=81.530 E(VDW )=27.820 E(CDIH)=36.973 E(NOE )=46.904 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959365 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1160.771 E(kin)=500.012 temperature=623.587 | | Etotal =660.760 grad(E)=75.756 E(BOND)=176.538 E(ANGL)=282.964 | | E(IMPR)=81.530 E(VDW )=35.851 E(CDIH)=36.973 E(NOE )=46.904 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1068.108 E(kin)=485.423 temperature=605.393 | | Etotal =582.685 grad(E)=74.000 E(BOND)=164.460 E(ANGL)=234.418 | | E(IMPR)=64.454 E(VDW )=37.494 E(CDIH)=29.938 E(NOE )=51.922 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00899 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1079.067 E(kin)=485.423 temperature=605.393 | | Etotal =593.644 grad(E)=74.012 E(BOND)=164.460 E(ANGL)=234.418 | | E(IMPR)=64.454 E(VDW )=48.453 E(CDIH)=29.938 E(NOE )=51.922 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=979.166 E(kin)=442.105 temperature=551.369 | | Etotal =537.061 grad(E)=72.716 E(BOND)=162.490 E(ANGL)=203.282 | | E(IMPR)=58.278 E(VDW )=31.115 E(CDIH)=22.754 E(NOE )=59.142 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00249 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=987.534 E(kin)=442.105 temperature=551.369 | | Etotal =545.429 grad(E)=72.726 E(BOND)=162.490 E(ANGL)=203.282 | | E(IMPR)=58.278 E(VDW )=39.483 E(CDIH)=22.754 E(NOE )=59.142 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=913.604 E(kin)=371.105 temperature=462.821 | | Etotal =542.499 grad(E)=73.706 E(BOND)=140.693 E(ANGL)=246.809 | | E(IMPR)=54.335 E(VDW )=29.331 E(CDIH)=11.425 E(NOE )=59.907 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.925643 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=920.127 E(kin)=371.105 temperature=462.821 | | Etotal =549.022 grad(E)=73.709 E(BOND)=140.693 E(ANGL)=246.809 | | E(IMPR)=54.335 E(VDW )=35.854 E(CDIH)=11.425 E(NOE )=59.907 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=860.052 E(kin)=358.053 temperature=446.544 | | Etotal =501.999 grad(E)=68.902 E(BOND)=130.094 E(ANGL)=207.582 | | E(IMPR)=48.670 E(VDW )=43.962 E(CDIH)=20.495 E(NOE )=51.194 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992320 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=871.209 E(kin)=358.053 temperature=446.544 | | Etotal =513.156 grad(E)=68.937 E(BOND)=130.094 E(ANGL)=207.582 | | E(IMPR)=48.670 E(VDW )=55.120 E(CDIH)=20.495 E(NOE )=51.194 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=753.199 E(kin)=317.083 temperature=395.448 | | Etotal =436.116 grad(E)=60.799 E(BOND)=106.698 E(ANGL)=171.806 | | E(IMPR)=53.944 E(VDW )=30.480 E(CDIH)=19.727 E(NOE )=53.462 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988621 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=758.691 E(kin)=317.083 temperature=395.448 | | Etotal =441.608 grad(E)=60.849 E(BOND)=106.698 E(ANGL)=171.806 | | E(IMPR)=53.944 E(VDW )=35.972 E(CDIH)=19.727 E(NOE )=53.462 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=696.028 E(kin)=303.425 temperature=378.415 | | Etotal =392.604 grad(E)=57.301 E(BOND)=99.012 E(ANGL)=153.939 | | E(IMPR)=35.037 E(VDW )=18.764 E(CDIH)=12.673 E(NOE )=73.179 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08119 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=698.431 E(kin)=303.425 temperature=378.415 | | Etotal =395.006 grad(E)=57.318 E(BOND)=99.012 E(ANGL)=153.939 | | E(IMPR)=35.037 E(VDW )=21.167 E(CDIH)=12.673 E(NOE )=73.179 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=605.923 E(kin)=232.873 temperature=290.426 | | Etotal =373.050 grad(E)=58.372 E(BOND)=97.294 E(ANGL)=140.225 | | E(IMPR)=41.948 E(VDW )=17.330 E(CDIH)=11.256 E(NOE )=64.998 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968086 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=606.624 E(kin)=232.873 temperature=290.426 | | Etotal =373.751 grad(E)=58.399 E(BOND)=97.294 E(ANGL)=140.225 | | E(IMPR)=41.948 E(VDW )=18.031 E(CDIH)=11.256 E(NOE )=64.998 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.094 E(kin)=199.117 temperature=248.328 | | Etotal =317.977 grad(E)=51.780 E(BOND)=72.285 E(ANGL)=116.148 | | E(IMPR)=29.267 E(VDW )=13.269 E(CDIH)=9.624 E(NOE )=77.384 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993312 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=517.273 E(kin)=199.117 temperature=248.328 | | Etotal =318.156 grad(E)=51.781 E(BOND)=72.285 E(ANGL)=116.148 | | E(IMPR)=29.267 E(VDW )=13.448 E(CDIH)=9.624 E(NOE )=77.384 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=428.360 E(kin)=160.398 temperature=200.039 | | Etotal =267.962 grad(E)=47.821 E(BOND)=60.968 E(ANGL)=91.571 | | E(IMPR)=26.444 E(VDW )=14.649 E(CDIH)=11.930 E(NOE )=62.401 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00020 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=428.470 E(kin)=160.398 temperature=200.039 | | Etotal =268.073 grad(E)=47.805 E(BOND)=60.968 E(ANGL)=91.571 | | E(IMPR)=26.444 E(VDW )=14.759 E(CDIH)=11.930 E(NOE )=62.401 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.697 E(kin)=117.541 temperature=146.590 | | Etotal =226.157 grad(E)=39.454 E(BOND)=48.587 E(ANGL)=76.297 | | E(IMPR)=18.579 E(VDW )=5.239 E(CDIH)=10.991 E(NOE )=66.463 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977267 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.865 E(kin)=117.541 temperature=146.590 | | Etotal =225.325 grad(E)=39.439 E(BOND)=48.587 E(ANGL)=76.297 | | E(IMPR)=18.579 E(VDW )=4.407 E(CDIH)=10.991 E(NOE )=66.463 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=264.975 E(kin)=82.025 temperature=102.297 | | Etotal =182.950 grad(E)=34.925 E(BOND)=30.805 E(ANGL)=61.893 | | E(IMPR)=14.150 E(VDW )=2.765 E(CDIH)=11.552 E(NOE )=61.786 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02297 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =130.919 grad(E)=3.029 E(BOND)=5.402 E(ANGL)=21.600 | | E(IMPR)=3.632 E(VDW )=28.306 E(CDIH)=11.051 E(NOE )=60.927 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =125.726 grad(E)=2.790 E(BOND)=4.992 E(ANGL)=21.095 | | E(IMPR)=3.664 E(VDW )=22.548 E(CDIH)=10.842 E(NOE )=62.584 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =123.322 grad(E)=1.553 E(BOND)=4.787 E(ANGL)=20.808 | | E(IMPR)=3.331 E(VDW )=20.807 E(CDIH)=10.142 E(NOE )=63.447 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =121.322 grad(E)=1.011 E(BOND)=4.609 E(ANGL)=20.566 | | E(IMPR)=3.221 E(VDW )=19.131 E(CDIH)=11.055 E(NOE )=62.740 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =120.102 grad(E)=1.403 E(BOND)=4.685 E(ANGL)=20.312 | | E(IMPR)=3.240 E(VDW )=18.364 E(CDIH)=11.511 E(NOE )=61.991 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =118.950 grad(E)=1.477 E(BOND)=4.583 E(ANGL)=19.544 | | E(IMPR)=3.130 E(VDW )=17.952 E(CDIH)=10.989 E(NOE )=62.753 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =117.843 grad(E)=1.143 E(BOND)=4.163 E(ANGL)=19.204 | | E(IMPR)=2.882 E(VDW )=17.399 E(CDIH)=9.988 E(NOE )=64.207 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =117.005 grad(E)=1.130 E(BOND)=3.998 E(ANGL)=19.010 | | E(IMPR)=2.670 E(VDW )=17.041 E(CDIH)=10.000 E(NOE )=64.286 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =116.470 grad(E)=0.745 E(BOND)=3.844 E(ANGL)=18.820 | | E(IMPR)=2.816 E(VDW )=17.074 E(CDIH)=10.158 E(NOE )=63.758 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =116.047 grad(E)=0.756 E(BOND)=3.838 E(ANGL)=18.591 | | E(IMPR)=2.771 E(VDW )=16.608 E(CDIH)=10.382 E(NOE )=63.857 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =115.658 grad(E)=0.661 E(BOND)=3.949 E(ANGL)=18.610 | | E(IMPR)=2.797 E(VDW )=16.484 E(CDIH)=10.491 E(NOE )=63.326 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =115.259 grad(E)=0.712 E(BOND)=4.035 E(ANGL)=18.253 | | E(IMPR)=2.947 E(VDW )=16.395 E(CDIH)=10.613 E(NOE )=63.016 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =114.875 grad(E)=0.715 E(BOND)=3.945 E(ANGL)=18.224 | | E(IMPR)=3.007 E(VDW )=16.235 E(CDIH)=10.628 E(NOE )=62.836 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =114.572 grad(E)=0.640 E(BOND)=3.878 E(ANGL)=18.261 | | E(IMPR)=2.968 E(VDW )=16.034 E(CDIH)=10.667 E(NOE )=62.763 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =114.316 grad(E)=0.665 E(BOND)=3.840 E(ANGL)=18.379 | | E(IMPR)=2.912 E(VDW )=15.973 E(CDIH)=10.472 E(NOE )=62.740 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =114.041 grad(E)=0.609 E(BOND)=3.883 E(ANGL)=18.444 | | E(IMPR)=2.935 E(VDW )=15.900 E(CDIH)=10.252 E(NOE )=62.627 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =113.798 grad(E)=0.641 E(BOND)=3.950 E(ANGL)=18.616 | | E(IMPR)=2.963 E(VDW )=15.862 E(CDIH)=10.163 E(NOE )=62.244 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =113.460 grad(E)=0.560 E(BOND)=4.011 E(ANGL)=18.404 | | E(IMPR)=2.930 E(VDW )=15.945 E(CDIH)=10.386 E(NOE )=61.785 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =113.209 grad(E)=0.547 E(BOND)=3.921 E(ANGL)=18.240 | | E(IMPR)=2.931 E(VDW )=16.122 E(CDIH)=10.829 E(NOE )=61.165 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =112.986 grad(E)=0.479 E(BOND)=3.765 E(ANGL)=18.212 | | E(IMPR)=2.873 E(VDW )=16.094 E(CDIH)=10.925 E(NOE )=61.118 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.804 grad(E)=0.501 E(BOND)=3.713 E(ANGL)=18.264 | | E(IMPR)=2.815 E(VDW )=16.435 E(CDIH)=10.845 E(NOE )=60.732 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =112.604 grad(E)=0.340 E(BOND)=3.623 E(ANGL)=18.151 | | E(IMPR)=2.833 E(VDW )=16.736 E(CDIH)=10.951 E(NOE )=60.310 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =112.413 grad(E)=0.486 E(BOND)=3.621 E(ANGL)=18.214 | | E(IMPR)=2.847 E(VDW )=16.813 E(CDIH)=11.084 E(NOE )=59.833 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =112.176 grad(E)=0.464 E(BOND)=3.766 E(ANGL)=18.515 | | E(IMPR)=2.787 E(VDW )=16.954 E(CDIH)=11.049 E(NOE )=59.105 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =111.947 grad(E)=0.560 E(BOND)=3.800 E(ANGL)=18.550 | | E(IMPR)=2.831 E(VDW )=16.932 E(CDIH)=11.511 E(NOE )=58.323 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.776 grad(E)=0.438 E(BOND)=3.716 E(ANGL)=18.665 | | E(IMPR)=2.876 E(VDW )=16.982 E(CDIH)=11.890 E(NOE )=57.648 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =111.605 grad(E)=0.469 E(BOND)=3.761 E(ANGL)=18.597 | | E(IMPR)=2.891 E(VDW )=17.099 E(CDIH)=11.874 E(NOE )=57.383 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =111.426 grad(E)=0.382 E(BOND)=3.769 E(ANGL)=18.516 | | E(IMPR)=2.970 E(VDW )=17.235 E(CDIH)=12.068 E(NOE )=56.867 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =111.213 grad(E)=0.453 E(BOND)=3.782 E(ANGL)=18.433 | | E(IMPR)=3.043 E(VDW )=17.328 E(CDIH)=12.202 E(NOE )=56.425 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =111.036 grad(E)=0.484 E(BOND)=3.742 E(ANGL)=18.292 | | E(IMPR)=2.965 E(VDW )=17.411 E(CDIH)=12.052 E(NOE )=56.574 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.865 grad(E)=0.506 E(BOND)=3.609 E(ANGL)=18.460 | | E(IMPR)=2.900 E(VDW )=17.283 E(CDIH)=11.917 E(NOE )=56.696 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.648 grad(E)=0.535 E(BOND)=3.735 E(ANGL)=18.586 | | E(IMPR)=2.924 E(VDW )=16.987 E(CDIH)=11.891 E(NOE )=56.525 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =110.452 grad(E)=0.540 E(BOND)=3.765 E(ANGL)=18.604 | | E(IMPR)=2.980 E(VDW )=16.769 E(CDIH)=11.924 E(NOE )=56.409 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.236 grad(E)=0.369 E(BOND)=3.639 E(ANGL)=18.493 | | E(IMPR)=3.019 E(VDW )=16.725 E(CDIH)=11.987 E(NOE )=56.373 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.112 grad(E)=0.374 E(BOND)=3.641 E(ANGL)=18.394 | | E(IMPR)=2.967 E(VDW )=16.638 E(CDIH)=12.015 E(NOE )=56.457 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =109.978 grad(E)=0.285 E(BOND)=3.562 E(ANGL)=18.429 | | E(IMPR)=2.959 E(VDW )=16.587 E(CDIH)=12.066 E(NOE )=56.375 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.858 grad(E)=0.366 E(BOND)=3.596 E(ANGL)=18.379 | | E(IMPR)=3.007 E(VDW )=16.579 E(CDIH)=12.025 E(NOE )=56.272 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =109.737 grad(E)=0.286 E(BOND)=3.572 E(ANGL)=18.335 | | E(IMPR)=3.103 E(VDW )=16.501 E(CDIH)=12.060 E(NOE )=56.166 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =109.653 grad(E)=0.331 E(BOND)=3.517 E(ANGL)=18.248 | | E(IMPR)=3.140 E(VDW )=16.514 E(CDIH)=12.174 E(NOE )=56.058 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =109.540 grad(E)=0.342 E(BOND)=3.522 E(ANGL)=18.187 | | E(IMPR)=3.182 E(VDW )=16.508 E(CDIH)=12.273 E(NOE )=55.868 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.048 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.048 E(NOE)= 39.916 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.817848E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.611 Energy= 0.013 C= 1.000 Equil= -70.065 Delta= -6.454 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.061 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.701 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.897 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.89725 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.359855E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.491 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.490656 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.382 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.382225 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_15.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_15.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 16.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 31989657.0 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.11121 0.01513 0.03512 ang. mom. [amu A/ps] : -14065.02606 40129.92971 95223.57261 kin. ener. [Kcal/mol] : 0.44457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1579.438 E(kin)=799.910 temperature=997.603 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2017.895 E(kin)=806.256 temperature=1005.518 | | Etotal =1211.639 grad(E)=60.632 E(BOND)=211.947 E(ANGL)=449.294 | | E(IMPR)=82.928 E(VDW )=11.530 E(CDIH)=166.345 E(NOE )=289.596 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1883.137 E(kin)=825.176 temperature=1029.114 | | Etotal =1057.960 grad(E)=56.440 E(BOND)=214.871 E(ANGL)=343.910 | | E(IMPR)=73.715 E(VDW )=13.935 E(CDIH)=120.141 E(NOE )=291.387 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1816.891 E(kin)=849.981 temperature=1060.049 | | Etotal =966.911 grad(E)=53.473 E(BOND)=184.551 E(ANGL)=354.696 | | E(IMPR)=91.731 E(VDW )=15.677 E(CDIH)=115.379 E(NOE )=204.877 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1743.527 E(kin)=808.558 temperature=1008.389 | | Etotal =934.969 grad(E)=58.062 E(BOND)=200.950 E(ANGL)=364.455 | | E(IMPR)=103.187 E(VDW )=16.671 E(CDIH)=78.490 E(NOE )=171.217 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1721.854 E(kin)=788.226 temperature=983.032 | | Etotal =933.628 grad(E)=52.252 E(BOND)=182.902 E(ANGL)=372.862 | | E(IMPR)=82.652 E(VDW )=14.816 E(CDIH)=92.712 E(NOE )=187.684 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1746.609 E(kin)=828.363 temperature=1033.089 | | Etotal =918.245 grad(E)=54.599 E(BOND)=206.426 E(ANGL)=339.140 | | E(IMPR)=107.668 E(VDW )=15.615 E(CDIH)=95.158 E(NOE )=154.238 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1728.261 E(kin)=785.352 temperature=979.448 | | Etotal =942.908 grad(E)=56.450 E(BOND)=203.845 E(ANGL)=417.491 | | E(IMPR)=90.290 E(VDW )=17.133 E(CDIH)=93.549 E(NOE )=120.600 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1713.557 E(kin)=813.497 temperature=1014.549 | | Etotal =900.060 grad(E)=57.173 E(BOND)=221.168 E(ANGL)=360.258 | | E(IMPR)=73.455 E(VDW )=17.444 E(CDIH)=100.967 E(NOE )=126.767 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1710.789 E(kin)=836.652 temperature=1043.426 | | Etotal =874.137 grad(E)=50.022 E(BOND)=180.702 E(ANGL)=385.015 | | E(IMPR)=90.586 E(VDW )=18.174 E(CDIH)=68.469 E(NOE )=131.192 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1719.895 E(kin)=753.677 temperature=939.944 | | Etotal =966.218 grad(E)=56.800 E(BOND)=207.203 E(ANGL)=408.960 | | E(IMPR)=97.345 E(VDW )=16.261 E(CDIH)=91.181 E(NOE )=145.267 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1639.491 E(kin)=850.605 temperature=1060.827 | | Etotal =788.887 grad(E)=53.268 E(BOND)=203.640 E(ANGL)=331.204 | | E(IMPR)=60.724 E(VDW )=15.956 E(CDIH)=56.059 E(NOE )=121.304 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1647.178 E(kin)=776.245 temperature=968.090 | | Etotal =870.933 grad(E)=55.438 E(BOND)=207.379 E(ANGL)=368.608 | | E(IMPR)=76.403 E(VDW )=15.763 E(CDIH)=71.048 E(NOE )=131.732 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1645.976 E(kin)=813.986 temperature=1015.158 | | Etotal =831.990 grad(E)=56.166 E(BOND)=178.020 E(ANGL)=382.986 | | E(IMPR)=71.169 E(VDW )=15.924 E(CDIH)=95.101 E(NOE )=88.791 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1594.870 E(kin)=829.630 temperature=1034.669 | | Etotal =765.239 grad(E)=52.413 E(BOND)=194.183 E(ANGL)=336.738 | | E(IMPR)=85.022 E(VDW )=16.879 E(CDIH)=83.107 E(NOE )=49.310 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1578.386 E(kin)=859.463 temperature=1071.875 | | Etotal =718.923 grad(E)=52.894 E(BOND)=178.600 E(ANGL)=325.529 | | E(IMPR)=69.891 E(VDW )=16.419 E(CDIH)=72.423 E(NOE )=56.060 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1566.560 E(kin)=815.395 temperature=1016.916 | | Etotal =751.165 grad(E)=54.073 E(BOND)=185.218 E(ANGL)=360.527 | | E(IMPR)=80.204 E(VDW )=17.605 E(CDIH)=44.887 E(NOE )=62.724 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1499.631 E(kin)=773.420 temperature=964.567 | | Etotal =726.211 grad(E)=52.148 E(BOND)=173.589 E(ANGL)=351.083 | | E(IMPR)=93.392 E(VDW )=18.534 E(CDIH)=35.381 E(NOE )=54.232 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1557.516 E(kin)=770.228 temperature=960.586 | | Etotal =787.288 grad(E)=53.904 E(BOND)=202.095 E(ANGL)=385.882 | | E(IMPR)=89.239 E(VDW )=18.198 E(CDIH)=38.303 E(NOE )=53.572 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1602.116 E(kin)=768.996 temperature=959.050 | | Etotal =833.120 grad(E)=53.360 E(BOND)=200.928 E(ANGL)=419.497 | | E(IMPR)=95.505 E(VDW )=19.288 E(CDIH)=45.277 E(NOE )=52.624 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1545.067 E(kin)=831.314 temperature=1036.769 | | Etotal =713.753 grad(E)=52.749 E(BOND)=193.159 E(ANGL)=341.214 | | E(IMPR)=90.364 E(VDW )=21.046 E(CDIH)=41.558 E(NOE )=26.411 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1571.789 E(kin)=756.646 temperature=943.646 | | Etotal =815.144 grad(E)=53.874 E(BOND)=210.947 E(ANGL)=413.112 | | E(IMPR)=78.939 E(VDW )=25.245 E(CDIH)=54.039 E(NOE )=32.862 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1606.325 E(kin)=776.029 temperature=967.820 | | Etotal =830.296 grad(E)=53.827 E(BOND)=217.114 E(ANGL)=412.145 | | E(IMPR)=79.719 E(VDW )=25.571 E(CDIH)=70.225 E(NOE )=25.523 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1635.273 E(kin)=754.879 temperature=941.444 | | Etotal =880.393 grad(E)=54.154 E(BOND)=217.924 E(ANGL)=434.500 | | E(IMPR)=96.917 E(VDW )=25.036 E(CDIH)=58.205 E(NOE )=47.812 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1612.870 E(kin)=773.095 temperature=964.162 | | Etotal =839.775 grad(E)=56.490 E(BOND)=220.473 E(ANGL)=408.639 | | E(IMPR)=85.565 E(VDW )=25.178 E(CDIH)=52.303 E(NOE )=47.618 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1561.769 E(kin)=841.519 temperature=1049.496 | | Etotal =720.251 grad(E)=51.781 E(BOND)=158.935 E(ANGL)=394.800 | | E(IMPR)=70.115 E(VDW )=24.088 E(CDIH)=48.916 E(NOE )=23.396 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1584.565 E(kin)=806.071 temperature=1005.287 | | Etotal =778.494 grad(E)=53.451 E(BOND)=182.508 E(ANGL)=381.130 | | E(IMPR)=120.681 E(VDW )=24.201 E(CDIH)=56.425 E(NOE )=13.550 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1565.834 E(kin)=797.217 temperature=994.245 | | Etotal =768.617 grad(E)=52.899 E(BOND)=174.901 E(ANGL)=384.160 | | E(IMPR)=118.316 E(VDW )=21.337 E(CDIH)=55.443 E(NOE )=14.460 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1611.046 E(kin)=815.507 temperature=1017.055 | | Etotal =795.539 grad(E)=55.327 E(BOND)=215.976 E(ANGL)=377.025 | | E(IMPR)=76.812 E(VDW )=21.932 E(CDIH)=70.489 E(NOE )=33.305 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1550.986 E(kin)=754.403 temperature=940.849 | | Etotal =796.583 grad(E)=56.736 E(BOND)=227.515 E(ANGL)=378.430 | | E(IMPR)=90.091 E(VDW )=22.952 E(CDIH)=55.589 E(NOE )=22.007 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1556.305 E(kin)=795.323 temperature=991.883 | | Etotal =760.982 grad(E)=54.970 E(BOND)=191.503 E(ANGL)=373.473 | | E(IMPR)=76.131 E(VDW )=23.681 E(CDIH)=61.096 E(NOE )=35.098 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1581.160 E(kin)=835.390 temperature=1041.852 | | Etotal =745.770 grad(E)=53.029 E(BOND)=190.329 E(ANGL)=353.570 | | E(IMPR)=98.818 E(VDW )=25.991 E(CDIH)=50.046 E(NOE )=27.016 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1547.607 E(kin)=812.474 temperature=1013.272 | | Etotal =735.133 grad(E)=56.205 E(BOND)=192.689 E(ANGL)=348.916 | | E(IMPR)=95.117 E(VDW )=24.940 E(CDIH)=46.887 E(NOE )=26.585 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1535.717 E(kin)=798.543 temperature=995.899 | | Etotal =737.174 grad(E)=55.996 E(BOND)=195.119 E(ANGL)=368.601 | | E(IMPR)=84.238 E(VDW )=23.902 E(CDIH)=35.122 E(NOE )=30.192 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1572.312 E(kin)=796.359 temperature=993.174 | | Etotal =775.953 grad(E)=59.417 E(BOND)=220.548 E(ANGL)=357.208 | | E(IMPR)=80.843 E(VDW )=25.586 E(CDIH)=49.511 E(NOE )=42.258 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1589.174 E(kin)=823.968 temperature=1027.608 | | Etotal =765.206 grad(E)=56.461 E(BOND)=237.170 E(ANGL)=337.886 | | E(IMPR)=88.468 E(VDW )=26.148 E(CDIH)=46.193 E(NOE )=29.341 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1567.113 E(kin)=800.823 temperature=998.742 | | Etotal =766.290 grad(E)=54.234 E(BOND)=200.815 E(ANGL)=385.282 | | E(IMPR)=76.270 E(VDW )=26.916 E(CDIH)=44.702 E(NOE )=32.305 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1571.157 E(kin)=781.196 temperature=974.264 | | Etotal =789.961 grad(E)=59.153 E(BOND)=266.289 E(ANGL)=349.456 | | E(IMPR)=76.433 E(VDW )=26.757 E(CDIH)=49.552 E(NOE )=21.475 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1584.829 E(kin)=816.968 temperature=1018.877 | | Etotal =767.861 grad(E)=54.958 E(BOND)=210.255 E(ANGL)=384.640 | | E(IMPR)=84.440 E(VDW )=27.404 E(CDIH)=45.704 E(NOE )=15.417 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1572.516 E(kin)=854.140 temperature=1065.237 | | Etotal =718.376 grad(E)=56.385 E(BOND)=211.514 E(ANGL)=333.014 | | E(IMPR)=84.750 E(VDW )=28.581 E(CDIH)=37.430 E(NOE )=23.087 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1569.593 E(kin)=784.892 temperature=978.874 | | Etotal =784.700 grad(E)=55.988 E(BOND)=223.107 E(ANGL)=392.785 | | E(IMPR)=83.655 E(VDW )=29.270 E(CDIH)=38.546 E(NOE )=17.337 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1588.304 E(kin)=771.145 temperature=961.730 | | Etotal =817.159 grad(E)=59.653 E(BOND)=233.600 E(ANGL)=393.951 | | E(IMPR)=89.579 E(VDW )=30.003 E(CDIH)=46.766 E(NOE )=23.259 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1546.725 E(kin)=833.559 temperature=1039.569 | | Etotal =713.166 grad(E)=53.943 E(BOND)=212.078 E(ANGL)=331.440 | | E(IMPR)=80.564 E(VDW )=31.208 E(CDIH)=35.344 E(NOE )=22.531 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1562.551 E(kin)=801.385 temperature=999.443 | | Etotal =761.166 grad(E)=59.837 E(BOND)=223.655 E(ANGL)=363.802 | | E(IMPR)=94.070 E(VDW )=27.449 E(CDIH)=35.532 E(NOE )=16.658 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1524.314 E(kin)=820.442 temperature=1023.209 | | Etotal =703.872 grad(E)=55.991 E(BOND)=197.795 E(ANGL)=339.689 | | E(IMPR)=74.106 E(VDW )=24.829 E(CDIH)=36.083 E(NOE )=31.371 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1548.888 E(kin)=825.500 temperature=1029.518 | | Etotal =723.388 grad(E)=56.839 E(BOND)=216.930 E(ANGL)=363.443 | | E(IMPR)=77.505 E(VDW )=23.050 E(CDIH)=22.531 E(NOE )=19.930 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1553.772 E(kin)=800.403 temperature=998.219 | | Etotal =753.369 grad(E)=56.583 E(BOND)=203.125 E(ANGL)=394.011 | | E(IMPR)=74.365 E(VDW )=19.563 E(CDIH)=37.872 E(NOE )=24.434 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1586.498 E(kin)=768.555 temperature=958.499 | | Etotal =817.944 grad(E)=61.343 E(BOND)=246.092 E(ANGL)=363.144 | | E(IMPR)=103.574 E(VDW )=21.292 E(CDIH)=57.469 E(NOE )=26.372 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1595.489 E(kin)=777.863 temperature=970.108 | | Etotal =817.626 grad(E)=61.874 E(BOND)=223.421 E(ANGL)=368.131 | | E(IMPR)=111.797 E(VDW )=22.055 E(CDIH)=63.198 E(NOE )=29.023 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1576.879 E(kin)=804.772 temperature=1003.667 | | Etotal =772.108 grad(E)=60.423 E(BOND)=212.281 E(ANGL)=381.562 | | E(IMPR)=80.206 E(VDW )=21.592 E(CDIH)=40.809 E(NOE )=35.656 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1534.432 E(kin)=773.079 temperature=964.142 | | Etotal =761.352 grad(E)=61.044 E(BOND)=228.500 E(ANGL)=368.137 | | E(IMPR)=68.088 E(VDW )=22.327 E(CDIH)=30.202 E(NOE )=44.097 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1581.772 E(kin)=775.425 temperature=967.068 | | Etotal =806.347 grad(E)=61.114 E(BOND)=252.429 E(ANGL)=357.852 | | E(IMPR)=82.981 E(VDW )=23.646 E(CDIH)=39.287 E(NOE )=50.151 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1603.768 E(kin)=769.621 temperature=959.829 | | Etotal =834.147 grad(E)=62.769 E(BOND)=237.696 E(ANGL)=417.765 | | E(IMPR)=77.922 E(VDW )=20.205 E(CDIH)=38.645 E(NOE )=41.913 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1571.578 E(kin)=811.198 temperature=1011.681 | | Etotal =760.380 grad(E)=58.643 E(BOND)=222.875 E(ANGL)=360.336 | | E(IMPR)=101.618 E(VDW )=20.262 E(CDIH)=33.692 E(NOE )=21.598 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1564.031 E(kin)=840.073 temperature=1047.693 | | Etotal =723.958 grad(E)=61.369 E(BOND)=241.476 E(ANGL)=321.091 | | E(IMPR)=98.184 E(VDW )=21.179 E(CDIH)=33.201 E(NOE )=8.827 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1563.206 E(kin)=783.117 temperature=976.660 | | Etotal =780.089 grad(E)=63.820 E(BOND)=247.343 E(ANGL)=367.109 | | E(IMPR)=88.907 E(VDW )=23.660 E(CDIH)=35.312 E(NOE )=17.757 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1577.718 E(kin)=786.250 temperature=980.568 | | Etotal =791.468 grad(E)=63.585 E(BOND)=227.144 E(ANGL)=391.339 | | E(IMPR)=92.937 E(VDW )=24.800 E(CDIH)=37.817 E(NOE )=17.431 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1568.232 E(kin)=801.770 temperature=999.924 | | Etotal =766.461 grad(E)=60.571 E(BOND)=230.341 E(ANGL)=356.772 | | E(IMPR)=93.446 E(VDW )=25.355 E(CDIH)=33.049 E(NOE )=27.498 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1592.940 E(kin)=800.121 temperature=997.867 | | Etotal =792.819 grad(E)=63.483 E(BOND)=234.594 E(ANGL)=377.350 | | E(IMPR)=93.591 E(VDW )=25.611 E(CDIH)=30.288 E(NOE )=31.385 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1598.069 E(kin)=821.679 temperature=1024.753 | | Etotal =776.389 grad(E)=59.850 E(BOND)=212.410 E(ANGL)=381.636 | | E(IMPR)=98.168 E(VDW )=28.427 E(CDIH)=27.992 E(NOE )=27.757 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1579.207 E(kin)=774.027 temperature=965.324 | | Etotal =805.179 grad(E)=62.090 E(BOND)=243.934 E(ANGL)=366.104 | | E(IMPR)=107.125 E(VDW )=31.432 E(CDIH)=29.249 E(NOE )=27.335 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1611.285 E(kin)=786.925 temperature=981.410 | | Etotal =824.360 grad(E)=61.231 E(BOND)=234.909 E(ANGL)=397.712 | | E(IMPR)=99.033 E(VDW )=27.799 E(CDIH)=26.578 E(NOE )=38.330 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1613.805 E(kin)=768.599 temperature=958.555 | | Etotal =845.206 grad(E)=64.768 E(BOND)=278.043 E(ANGL)=404.236 | | E(IMPR)=84.436 E(VDW )=25.442 E(CDIH)=30.033 E(NOE )=23.016 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1572.539 E(kin)=783.848 temperature=977.572 | | Etotal =788.691 grad(E)=62.984 E(BOND)=249.870 E(ANGL)=373.122 | | E(IMPR)=86.482 E(VDW )=22.778 E(CDIH)=45.522 E(NOE )=10.917 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1601.248 E(kin)=827.957 temperature=1032.582 | | Etotal =773.291 grad(E)=57.335 E(BOND)=215.801 E(ANGL)=358.199 | | E(IMPR)=105.859 E(VDW )=22.419 E(CDIH)=57.732 E(NOE )=13.282 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1593.563 E(kin)=820.785 temperature=1023.638 | | Etotal =772.777 grad(E)=61.633 E(BOND)=257.455 E(ANGL)=360.767 | | E(IMPR)=68.906 E(VDW )=24.933 E(CDIH)=42.995 E(NOE )=17.721 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1561.412 E(kin)=799.822 temperature=997.494 | | Etotal =761.590 grad(E)=59.429 E(BOND)=224.835 E(ANGL)=371.783 | | E(IMPR)=102.301 E(VDW )=26.495 E(CDIH)=17.030 E(NOE )=19.144 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1554.629 E(kin)=828.429 temperature=1033.171 | | Etotal =726.200 grad(E)=59.793 E(BOND)=226.138 E(ANGL)=348.968 | | E(IMPR)=82.985 E(VDW )=25.843 E(CDIH)=27.010 E(NOE )=15.257 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1555.612 E(kin)=788.301 temperature=983.126 | | Etotal =767.311 grad(E)=62.834 E(BOND)=251.183 E(ANGL)=346.753 | | E(IMPR)=92.757 E(VDW )=25.644 E(CDIH)=33.925 E(NOE )=17.049 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1569.838 E(kin)=834.798 temperature=1041.114 | | Etotal =735.039 grad(E)=61.263 E(BOND)=243.149 E(ANGL)=342.366 | | E(IMPR)=64.429 E(VDW )=24.499 E(CDIH)=32.808 E(NOE )=27.790 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1562.745 E(kin)=782.859 temperature=976.339 | | Etotal =779.885 grad(E)=61.158 E(BOND)=253.646 E(ANGL)=351.299 | | E(IMPR)=97.271 E(VDW )=26.829 E(CDIH)=32.295 E(NOE )=18.546 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1610.695 E(kin)=820.698 temperature=1023.529 | | Etotal =789.997 grad(E)=61.909 E(BOND)=242.799 E(ANGL)=356.857 | | E(IMPR)=86.046 E(VDW )=30.757 E(CDIH)=26.447 E(NOE )=47.091 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1628.115 E(kin)=764.291 temperature=953.181 | | Etotal =863.824 grad(E)=66.223 E(BOND)=274.202 E(ANGL)=385.403 | | E(IMPR)=86.622 E(VDW )=34.812 E(CDIH)=26.370 E(NOE )=56.414 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1623.317 E(kin)=790.669 temperature=986.079 | | Etotal =832.648 grad(E)=62.071 E(BOND)=234.799 E(ANGL)=421.223 | | E(IMPR)=82.528 E(VDW )=35.683 E(CDIH)=29.476 E(NOE )=28.939 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1605.744 E(kin)=790.944 temperature=986.422 | | Etotal =814.801 grad(E)=62.969 E(BOND)=261.031 E(ANGL)=374.984 | | E(IMPR)=91.498 E(VDW )=35.853 E(CDIH)=34.914 E(NOE )=16.521 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1633.087 E(kin)=726.485 temperature=906.032 | | Etotal =906.602 grad(E)=67.166 E(BOND)=276.912 E(ANGL)=445.633 | | E(IMPR)=87.261 E(VDW )=37.853 E(CDIH)=40.973 E(NOE )=17.970 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1625.608 E(kin)=855.178 temperature=1066.530 | | Etotal =770.431 grad(E)=60.527 E(BOND)=245.764 E(ANGL)=358.168 | | E(IMPR)=79.506 E(VDW )=40.884 E(CDIH)=29.427 E(NOE )=16.683 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1639.835 E(kin)=806.628 temperature=1005.981 | | Etotal =833.207 grad(E)=65.876 E(BOND)=282.114 E(ANGL)=364.985 | | E(IMPR)=78.616 E(VDW )=36.827 E(CDIH)=48.238 E(NOE )=22.426 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1618.225 E(kin)=789.309 temperature=984.383 | | Etotal =828.916 grad(E)=62.907 E(BOND)=277.090 E(ANGL)=373.555 | | E(IMPR)=81.358 E(VDW )=33.651 E(CDIH)=42.441 E(NOE )=20.821 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1598.975 E(kin)=766.784 temperature=956.290 | | Etotal =832.191 grad(E)=66.803 E(BOND)=275.642 E(ANGL)=349.636 | | E(IMPR)=97.767 E(VDW )=31.591 E(CDIH)=40.975 E(NOE )=36.580 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1591.114 E(kin)=782.464 temperature=975.846 | | Etotal =808.650 grad(E)=62.975 E(BOND)=261.871 E(ANGL)=363.623 | | E(IMPR)=105.475 E(VDW )=28.895 E(CDIH)=26.868 E(NOE )=21.917 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1610.297 E(kin)=762.725 temperature=951.229 | | Etotal =847.571 grad(E)=66.087 E(BOND)=297.165 E(ANGL)=359.205 | | E(IMPR)=110.489 E(VDW )=23.034 E(CDIH)=33.834 E(NOE )=23.845 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1567.963 E(kin)=829.651 temperature=1034.695 | | Etotal =738.312 grad(E)=59.577 E(BOND)=248.450 E(ANGL)=340.072 | | E(IMPR)=71.797 E(VDW )=18.541 E(CDIH)=38.347 E(NOE )=21.106 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1600.996 E(kin)=778.593 temperature=971.018 | | Etotal =822.403 grad(E)=67.115 E(BOND)=266.879 E(ANGL)=401.122 | | E(IMPR)=74.452 E(VDW )=16.785 E(CDIH)=42.359 E(NOE )=20.806 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1566.940 E(kin)=807.609 temperature=1007.206 | | Etotal =759.330 grad(E)=63.469 E(BOND)=270.788 E(ANGL)=346.064 | | E(IMPR)=79.822 E(VDW )=16.706 E(CDIH)=24.543 E(NOE )=21.407 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1565.856 E(kin)=800.614 temperature=998.482 | | Etotal =765.242 grad(E)=63.585 E(BOND)=259.757 E(ANGL)=343.579 | | E(IMPR)=83.475 E(VDW )=18.889 E(CDIH)=34.122 E(NOE )=25.420 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1603.275 E(kin)=805.788 temperature=1004.934 | | Etotal =797.487 grad(E)=61.827 E(BOND)=249.163 E(ANGL)=367.144 | | E(IMPR)=106.064 E(VDW )=21.550 E(CDIH)=36.565 E(NOE )=17.001 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1633.355 E(kin)=822.800 temperature=1026.151 | | Etotal =810.555 grad(E)=63.799 E(BOND)=291.546 E(ANGL)=342.359 | | E(IMPR)=99.293 E(VDW )=23.944 E(CDIH)=27.645 E(NOE )=25.769 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1617.983 E(kin)=860.213 temperature=1072.810 | | Etotal =757.770 grad(E)=62.396 E(BOND)=242.527 E(ANGL)=358.906 | | E(IMPR)=71.451 E(VDW )=26.936 E(CDIH)=33.566 E(NOE )=24.384 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1628.073 E(kin)=809.358 temperature=1009.386 | | Etotal =818.716 grad(E)=65.796 E(BOND)=251.654 E(ANGL)=371.264 | | E(IMPR)=116.555 E(VDW )=29.648 E(CDIH)=33.900 E(NOE )=15.696 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1613.149 E(kin)=828.329 temperature=1033.047 | | Etotal =784.820 grad(E)=64.074 E(BOND)=249.408 E(ANGL)=376.844 | | E(IMPR)=67.958 E(VDW )=28.329 E(CDIH)=44.472 E(NOE )=17.810 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1608.682 E(kin)=811.202 temperature=1011.687 | | Etotal =797.479 grad(E)=62.222 E(BOND)=260.912 E(ANGL)=346.289 | | E(IMPR)=95.177 E(VDW )=26.008 E(CDIH)=40.375 E(NOE )=28.719 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1592.016 E(kin)=787.818 temperature=982.523 | | Etotal =804.198 grad(E)=64.256 E(BOND)=247.809 E(ANGL)=375.386 | | E(IMPR)=85.585 E(VDW )=24.240 E(CDIH)=37.429 E(NOE )=33.749 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1577.378 E(kin)=788.817 temperature=983.769 | | Etotal =788.561 grad(E)=63.438 E(BOND)=269.924 E(ANGL)=363.571 | | E(IMPR)=77.178 E(VDW )=21.834 E(CDIH)=40.994 E(NOE )=15.060 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1575.469 E(kin)=760.677 temperature=948.674 | | Etotal =814.792 grad(E)=67.952 E(BOND)=289.818 E(ANGL)=374.667 | | E(IMPR)=81.132 E(VDW )=21.883 E(CDIH)=36.636 E(NOE )=10.656 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1571.741 E(kin)=797.036 temperature=994.020 | | Etotal =774.705 grad(E)=65.484 E(BOND)=267.174 E(ANGL)=362.018 | | E(IMPR)=76.144 E(VDW )=24.748 E(CDIH)=36.937 E(NOE )=7.684 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1581.698 E(kin)=834.327 temperature=1040.527 | | Etotal =747.371 grad(E)=64.838 E(BOND)=249.981 E(ANGL)=364.537 | | E(IMPR)=61.622 E(VDW )=24.716 E(CDIH)=29.210 E(NOE )=17.306 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1556.490 E(kin)=796.858 temperature=993.797 | | Etotal =759.632 grad(E)=64.733 E(BOND)=224.849 E(ANGL)=392.276 | | E(IMPR)=75.366 E(VDW )=23.113 E(CDIH)=19.591 E(NOE )=24.438 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1564.516 E(kin)=781.612 temperature=974.783 | | Etotal =782.904 grad(E)=64.016 E(BOND)=279.195 E(ANGL)=385.376 | | E(IMPR)=63.908 E(VDW )=22.406 E(CDIH)=18.383 E(NOE )=13.635 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1562.887 E(kin)=796.009 temperature=992.738 | | Etotal =766.878 grad(E)=65.587 E(BOND)=262.583 E(ANGL)=354.350 | | E(IMPR)=89.837 E(VDW )=23.356 E(CDIH)=23.879 E(NOE )=12.873 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1559.045 E(kin)=824.206 temperature=1027.904 | | Etotal =734.840 grad(E)=63.347 E(BOND)=249.823 E(ANGL)=372.741 | | E(IMPR)=54.958 E(VDW )=24.745 E(CDIH)=21.482 E(NOE )=11.092 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1596.436 E(kin)=835.966 temperature=1042.570 | | Etotal =760.471 grad(E)=65.346 E(BOND)=283.305 E(ANGL)=335.129 | | E(IMPR)=68.975 E(VDW )=27.585 E(CDIH)=17.874 E(NOE )=27.602 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1593.416 E(kin)=782.829 temperature=976.301 | | Etotal =810.587 grad(E)=66.609 E(BOND)=272.228 E(ANGL)=390.939 | | E(IMPR)=74.140 E(VDW )=29.179 E(CDIH)=13.431 E(NOE )=30.669 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1625.209 E(kin)=748.158 temperature=933.061 | | Etotal =877.052 grad(E)=67.611 E(BOND)=278.818 E(ANGL)=440.458 | | E(IMPR)=95.147 E(VDW )=30.330 E(CDIH)=14.760 E(NOE )=17.538 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1594.164 E(kin)=806.648 temperature=1006.006 | | Etotal =787.517 grad(E)=65.432 E(BOND)=270.394 E(ANGL)=363.046 | | E(IMPR)=81.248 E(VDW )=28.175 E(CDIH)=21.353 E(NOE )=23.301 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1558.319 E(kin)=780.254 temperature=973.089 | | Etotal =778.065 grad(E)=64.668 E(BOND)=297.943 E(ANGL)=341.539 | | E(IMPR)=81.761 E(VDW )=23.728 E(CDIH)=15.996 E(NOE )=17.098 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1541.037 E(kin)=825.190 temperature=1029.131 | | Etotal =715.847 grad(E)=64.796 E(BOND)=246.692 E(ANGL)=352.221 | | E(IMPR)=67.978 E(VDW )=22.316 E(CDIH)=14.327 E(NOE )=12.313 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1511.965 E(kin)=762.809 temperature=951.334 | | Etotal =749.156 grad(E)=64.928 E(BOND)=272.728 E(ANGL)=344.587 | | E(IMPR)=84.394 E(VDW )=18.832 E(CDIH)=13.339 E(NOE )=15.276 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1550.080 E(kin)=823.824 temperature=1027.427 | | Etotal =726.257 grad(E)=63.732 E(BOND)=259.856 E(ANGL)=322.924 | | E(IMPR)=81.071 E(VDW )=20.247 E(CDIH)=19.108 E(NOE )=23.052 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1560.719 E(kin)=764.396 temperature=953.313 | | Etotal =796.323 grad(E)=66.231 E(BOND)=261.490 E(ANGL)=398.455 | | E(IMPR)=70.885 E(VDW )=20.717 E(CDIH)=23.707 E(NOE )=21.068 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1585.120 E(kin)=819.004 temperature=1021.417 | | Etotal =766.116 grad(E)=65.043 E(BOND)=272.109 E(ANGL)=350.282 | | E(IMPR)=75.158 E(VDW )=17.827 E(CDIH)=23.517 E(NOE )=27.223 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1559.571 E(kin)=781.390 temperature=974.506 | | Etotal =778.181 grad(E)=66.541 E(BOND)=259.470 E(ANGL)=398.743 | | E(IMPR)=62.240 E(VDW )=16.492 E(CDIH)=25.641 E(NOE )=15.596 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1589.070 E(kin)=816.353 temperature=1018.110 | | Etotal =772.717 grad(E)=69.075 E(BOND)=252.650 E(ANGL)=373.648 | | E(IMPR)=93.978 E(VDW )=15.522 E(CDIH)=27.501 E(NOE )=9.418 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1587.031 E(kin)=758.053 temperature=945.402 | | Etotal =828.978 grad(E)=70.474 E(BOND)=286.248 E(ANGL)=399.446 | | E(IMPR)=79.509 E(VDW )=15.010 E(CDIH)=25.911 E(NOE )=22.853 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1584.784 E(kin)=781.011 temperature=974.034 | | Etotal =803.773 grad(E)=65.281 E(BOND)=253.661 E(ANGL)=398.028 | | E(IMPR)=86.107 E(VDW )=16.441 E(CDIH)=26.489 E(NOE )=23.048 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1596.468 E(kin)=804.877 temperature=1003.798 | | Etotal =791.591 grad(E)=65.996 E(BOND)=260.586 E(ANGL)=363.693 | | E(IMPR)=92.023 E(VDW )=17.392 E(CDIH)=36.712 E(NOE )=21.185 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1612.692 E(kin)=816.157 temperature=1017.866 | | Etotal =796.535 grad(E)=69.116 E(BOND)=272.459 E(ANGL)=362.050 | | E(IMPR)=81.387 E(VDW )=21.203 E(CDIH)=29.739 E(NOE )=29.696 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1618.305 E(kin)=849.066 temperature=1058.908 | | Etotal =769.240 grad(E)=66.324 E(BOND)=232.736 E(ANGL)=381.638 | | E(IMPR)=78.308 E(VDW )=23.355 E(CDIH)=36.398 E(NOE )=16.805 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1593.011 E(kin)=776.241 temperature=968.084 | | Etotal =816.770 grad(E)=67.862 E(BOND)=291.311 E(ANGL)=376.686 | | E(IMPR)=74.424 E(VDW )=21.680 E(CDIH)=30.484 E(NOE )=22.186 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1569.371 E(kin)=804.431 temperature=1003.242 | | Etotal =764.940 grad(E)=67.237 E(BOND)=286.524 E(ANGL)=345.926 | | E(IMPR)=70.884 E(VDW )=21.265 E(CDIH)=22.077 E(NOE )=18.264 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1589.407 E(kin)=800.288 temperature=998.075 | | Etotal =789.119 grad(E)=69.638 E(BOND)=290.755 E(ANGL)=367.975 | | E(IMPR)=71.766 E(VDW )=20.846 E(CDIH)=21.049 E(NOE )=16.729 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1610.790 E(kin)=796.471 temperature=993.315 | | Etotal =814.319 grad(E)=68.630 E(BOND)=307.805 E(ANGL)=347.868 | | E(IMPR)=89.469 E(VDW )=20.278 E(CDIH)=22.271 E(NOE )=26.628 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1588.985 E(kin)=774.026 temperature=965.323 | | Etotal =814.958 grad(E)=68.366 E(BOND)=307.192 E(ANGL)=360.473 | | E(IMPR)=89.957 E(VDW )=19.494 E(CDIH)=18.424 E(NOE )=19.418 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1576.679 E(kin)=821.283 temperature=1024.259 | | Etotal =755.396 grad(E)=66.647 E(BOND)=237.806 E(ANGL)=371.009 | | E(IMPR)=90.385 E(VDW )=18.521 E(CDIH)=16.566 E(NOE )=21.110 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1573.397 E(kin)=758.825 temperature=946.365 | | Etotal =814.571 grad(E)=70.821 E(BOND)=331.221 E(ANGL)=376.486 | | E(IMPR)=65.398 E(VDW )=19.846 E(CDIH)=12.647 E(NOE )=8.972 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1578.537 E(kin)=811.172 temperature=1011.648 | | Etotal =767.365 grad(E)=67.679 E(BOND)=295.678 E(ANGL)=347.532 | | E(IMPR)=61.054 E(VDW )=21.290 E(CDIH)=19.328 E(NOE )=22.483 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1572.626 E(kin)=829.798 temperature=1034.878 | | Etotal =742.828 grad(E)=65.155 E(BOND)=267.429 E(ANGL)=352.909 | | E(IMPR)=58.489 E(VDW )=21.804 E(CDIH)=20.467 E(NOE )=21.730 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1583.082 E(kin)=760.558 temperature=948.526 | | Etotal =822.525 grad(E)=69.143 E(BOND)=287.561 E(ANGL)=411.462 | | E(IMPR)=65.833 E(VDW )=21.934 E(CDIH)=21.475 E(NOE )=14.259 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1634.860 E(kin)=773.614 temperature=964.808 | | Etotal =861.246 grad(E)=67.270 E(BOND)=271.236 E(ANGL)=411.760 | | E(IMPR)=116.793 E(VDW )=22.289 E(CDIH)=23.322 E(NOE )=15.846 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1627.360 E(kin)=788.944 temperature=983.928 | | Etotal =838.416 grad(E)=67.368 E(BOND)=290.960 E(ANGL)=402.519 | | E(IMPR)=92.172 E(VDW )=22.545 E(CDIH)=14.823 E(NOE )=15.395 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1612.343 E(kin)=856.686 temperature=1068.411 | | Etotal =755.658 grad(E)=65.350 E(BOND)=265.209 E(ANGL)=340.947 | | E(IMPR)=93.100 E(VDW )=22.162 E(CDIH)=17.407 E(NOE )=16.834 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1593.321 E(kin)=768.642 temperature=958.608 | | Etotal =824.679 grad(E)=64.920 E(BOND)=286.620 E(ANGL)=382.831 | | E(IMPR)=87.366 E(VDW )=22.326 E(CDIH)=21.692 E(NOE )=23.843 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1613.307 E(kin)=832.363 temperature=1038.077 | | Etotal =780.944 grad(E)=64.137 E(BOND)=254.134 E(ANGL)=371.811 | | E(IMPR)=92.948 E(VDW )=21.497 E(CDIH)=19.382 E(NOE )=21.172 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1622.366 E(kin)=731.816 temperature=912.681 | | Etotal =890.550 grad(E)=72.609 E(BOND)=334.989 E(ANGL)=401.617 | | E(IMPR)=95.903 E(VDW )=20.101 E(CDIH)=23.053 E(NOE )=14.887 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1600.537 E(kin)=869.625 temperature=1084.548 | | Etotal =730.912 grad(E)=64.029 E(BOND)=247.799 E(ANGL)=370.118 | | E(IMPR)=65.141 E(VDW )=18.344 E(CDIH)=14.422 E(NOE )=15.089 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1587.025 E(kin)=834.478 temperature=1040.715 | | Etotal =752.547 grad(E)=64.420 E(BOND)=237.901 E(ANGL)=382.204 | | E(IMPR)=76.950 E(VDW )=17.700 E(CDIH)=15.748 E(NOE )=22.045 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1596.053 E(kin)=777.978 temperature=970.252 | | Etotal =818.074 grad(E)=67.496 E(BOND)=291.406 E(ANGL)=358.498 | | E(IMPR)=107.191 E(VDW )=18.263 E(CDIH)=24.249 E(NOE )=18.466 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1584.300 E(kin)=821.084 temperature=1024.011 | | Etotal =763.215 grad(E)=62.572 E(BOND)=254.563 E(ANGL)=373.058 | | E(IMPR)=78.608 E(VDW )=17.899 E(CDIH)=25.861 E(NOE )=13.226 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1594.555 E(kin)=802.759 temperature=1001.156 | | Etotal =791.796 grad(E)=64.495 E(BOND)=279.007 E(ANGL)=389.977 | | E(IMPR)=75.157 E(VDW )=17.254 E(CDIH)=11.769 E(NOE )=18.633 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1593.327 E(kin)=789.092 temperature=984.112 | | Etotal =804.235 grad(E)=69.870 E(BOND)=312.264 E(ANGL)=373.002 | | E(IMPR)=65.817 E(VDW )=18.584 E(CDIH)=13.090 E(NOE )=21.476 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1621.471 E(kin)=779.643 temperature=972.327 | | Etotal =841.829 grad(E)=67.569 E(BOND)=255.944 E(ANGL)=419.203 | | E(IMPR)=93.945 E(VDW )=17.809 E(CDIH)=19.216 E(NOE )=35.712 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1586.569 E(kin)=796.430 temperature=993.263 | | Etotal =790.139 grad(E)=65.413 E(BOND)=275.789 E(ANGL)=392.713 | | E(IMPR)=75.590 E(VDW )=16.867 E(CDIH)=14.070 E(NOE )=15.110 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1606.053 E(kin)=783.535 temperature=977.182 | | Etotal =822.518 grad(E)=67.543 E(BOND)=301.372 E(ANGL)=384.508 | | E(IMPR)=81.651 E(VDW )=15.540 E(CDIH)=15.850 E(NOE )=23.597 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1604.196 E(kin)=797.886 temperature=995.080 | | Etotal =806.309 grad(E)=69.463 E(BOND)=307.777 E(ANGL)=368.034 | | E(IMPR)=77.945 E(VDW )=17.231 E(CDIH)=20.633 E(NOE )=14.689 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1605.208 E(kin)=871.291 temperature=1086.626 | | Etotal =733.917 grad(E)=64.864 E(BOND)=236.486 E(ANGL)=348.728 | | E(IMPR)=75.384 E(VDW )=18.790 E(CDIH)=20.697 E(NOE )=33.833 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1600.700 E(kin)=845.491 temperature=1054.450 | | Etotal =755.209 grad(E)=67.849 E(BOND)=260.573 E(ANGL)=374.303 | | E(IMPR)=71.465 E(VDW )=19.539 E(CDIH)=16.393 E(NOE )=12.936 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1599.629 E(kin)=822.831 temperature=1026.190 | | Etotal =776.798 grad(E)=64.912 E(BOND)=274.477 E(ANGL)=356.528 | | E(IMPR)=86.625 E(VDW )=22.150 E(CDIH)=16.575 E(NOE )=20.443 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1607.388 E(kin)=810.448 temperature=1010.746 | | Etotal =796.939 grad(E)=69.046 E(BOND)=271.957 E(ANGL)=368.576 | | E(IMPR)=101.239 E(VDW )=23.222 E(CDIH)=13.385 E(NOE )=18.560 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1588.369 E(kin)=797.758 temperature=994.920 | | Etotal =790.611 grad(E)=66.737 E(BOND)=271.875 E(ANGL)=384.350 | | E(IMPR)=82.459 E(VDW )=24.112 E(CDIH)=13.776 E(NOE )=14.039 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1618.296 E(kin)=809.506 temperature=1009.571 | | Etotal =808.789 grad(E)=67.989 E(BOND)=299.003 E(ANGL)=373.679 | | E(IMPR)=77.721 E(VDW )=22.217 E(CDIH)=18.174 E(NOE )=17.995 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1593.934 E(kin)=816.002 temperature=1017.672 | | Etotal =777.932 grad(E)=70.475 E(BOND)=317.281 E(ANGL)=323.437 | | E(IMPR)=84.126 E(VDW )=21.620 E(CDIH)=14.278 E(NOE )=17.190 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1578.422 E(kin)=778.529 temperature=970.939 | | Etotal =799.892 grad(E)=69.584 E(BOND)=318.924 E(ANGL)=375.423 | | E(IMPR)=64.916 E(VDW )=19.716 E(CDIH)=10.789 E(NOE )=10.125 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1595.322 E(kin)=768.421 temperature=958.332 | | Etotal =826.901 grad(E)=70.705 E(BOND)=282.939 E(ANGL)=401.600 | | E(IMPR)=85.972 E(VDW )=19.499 E(CDIH)=15.594 E(NOE )=21.297 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1572.118 E(kin)=835.549 temperature=1042.050 | | Etotal =736.569 grad(E)=62.922 E(BOND)=254.008 E(ANGL)=343.749 | | E(IMPR)=93.102 E(VDW )=19.341 E(CDIH)=11.590 E(NOE )=14.779 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1581.700 E(kin)=768.922 temperature=958.956 | | Etotal =812.779 grad(E)=70.392 E(BOND)=290.584 E(ANGL)=390.551 | | E(IMPR)=86.672 E(VDW )=20.429 E(CDIH)=13.732 E(NOE )=10.811 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1579.377 E(kin)=795.671 temperature=992.316 | | Etotal =783.706 grad(E)=65.640 E(BOND)=258.489 E(ANGL)=396.990 | | E(IMPR)=82.979 E(VDW )=18.400 E(CDIH)=11.038 E(NOE )=15.810 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1571.777 E(kin)=814.486 temperature=1015.782 | | Etotal =757.291 grad(E)=64.772 E(BOND)=256.884 E(ANGL)=381.842 | | E(IMPR)=68.226 E(VDW )=20.004 E(CDIH)=14.968 E(NOE )=15.366 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1597.988 E(kin)=804.813 temperature=1003.719 | | Etotal =793.174 grad(E)=68.625 E(BOND)=287.350 E(ANGL)=367.842 | | E(IMPR)=88.318 E(VDW )=21.460 E(CDIH)=11.216 E(NOE )=16.989 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1576.385 E(kin)=818.692 temperature=1021.027 | | Etotal =757.693 grad(E)=63.952 E(BOND)=264.119 E(ANGL)=359.037 | | E(IMPR)=80.759 E(VDW )=21.998 E(CDIH)=12.147 E(NOE )=19.633 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1592.522 E(kin)=779.807 temperature=972.532 | | Etotal =812.715 grad(E)=69.686 E(BOND)=263.469 E(ANGL)=396.169 | | E(IMPR)=99.863 E(VDW )=24.739 E(CDIH)=12.575 E(NOE )=15.900 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1595.083 E(kin)=780.763 temperature=973.725 | | Etotal =814.319 grad(E)=66.585 E(BOND)=292.583 E(ANGL)=373.207 | | E(IMPR)=93.126 E(VDW )=25.816 E(CDIH)=20.179 E(NOE )=9.409 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1585.047 E(kin)=762.361 temperature=950.775 | | Etotal =822.686 grad(E)=68.332 E(BOND)=268.260 E(ANGL)=414.655 | | E(IMPR)=81.541 E(VDW )=27.825 E(CDIH)=18.971 E(NOE )=11.434 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1604.405 E(kin)=844.294 temperature=1052.957 | | Etotal =760.111 grad(E)=65.227 E(BOND)=261.446 E(ANGL)=362.827 | | E(IMPR)=68.848 E(VDW )=25.229 E(CDIH)=21.688 E(NOE )=20.074 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1609.394 E(kin)=839.639 temperature=1047.151 | | Etotal =769.756 grad(E)=65.392 E(BOND)=293.975 E(ANGL)=342.837 | | E(IMPR)=84.839 E(VDW )=23.801 E(CDIH)=14.904 E(NOE )=9.400 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1578.207 E(kin)=778.266 temperature=970.610 | | Etotal =799.941 grad(E)=65.376 E(BOND)=261.145 E(ANGL)=395.978 | | E(IMPR)=96.594 E(VDW )=21.354 E(CDIH)=12.127 E(NOE )=12.742 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1600.394 E(kin)=813.475 temperature=1014.521 | | Etotal =786.919 grad(E)=63.311 E(BOND)=226.665 E(ANGL)=415.606 | | E(IMPR)=79.369 E(VDW )=17.920 E(CDIH)=12.159 E(NOE )=35.200 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1593.718 E(kin)=787.121 temperature=981.654 | | Etotal =806.597 grad(E)=64.433 E(BOND)=290.561 E(ANGL)=392.178 | | E(IMPR)=80.849 E(VDW )=16.474 E(CDIH)=15.843 E(NOE )=10.692 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1599.730 E(kin)=815.342 temperature=1016.849 | | Etotal =784.388 grad(E)=62.623 E(BOND)=241.596 E(ANGL)=404.999 | | E(IMPR)=87.282 E(VDW )=15.649 E(CDIH)=16.676 E(NOE )=18.187 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1587.723 E(kin)=808.520 temperature=1008.342 | | Etotal =779.203 grad(E)=65.900 E(BOND)=271.050 E(ANGL)=378.913 | | E(IMPR)=66.317 E(VDW )=15.053 E(CDIH)=19.736 E(NOE )=28.135 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1591.890 E(kin)=808.466 temperature=1008.274 | | Etotal =783.424 grad(E)=66.619 E(BOND)=272.285 E(ANGL)=371.024 | | E(IMPR)=85.995 E(VDW )=14.645 E(CDIH)=11.421 E(NOE )=28.055 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1592.382 E(kin)=798.767 temperature=996.178 | | Etotal =793.615 grad(E)=69.380 E(BOND)=299.567 E(ANGL)=369.312 | | E(IMPR)=73.835 E(VDW )=13.674 E(CDIH)=19.797 E(NOE )=17.430 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1561.496 E(kin)=789.398 temperature=984.494 | | Etotal =772.098 grad(E)=66.091 E(BOND)=286.636 E(ANGL)=355.867 | | E(IMPR)=77.880 E(VDW )=13.359 E(CDIH)=24.142 E(NOE )=14.215 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1584.026 E(kin)=833.240 temperature=1039.171 | | Etotal =750.786 grad(E)=65.649 E(BOND)=231.874 E(ANGL)=398.153 | | E(IMPR)=72.539 E(VDW )=13.746 E(CDIH)=19.261 E(NOE )=15.213 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1585.091 E(kin)=751.830 temperature=937.641 | | Etotal =833.261 grad(E)=67.165 E(BOND)=267.328 E(ANGL)=437.519 | | E(IMPR)=77.146 E(VDW )=12.537 E(CDIH)=12.320 E(NOE )=26.410 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1576.853 E(kin)=819.974 temperature=1022.626 | | Etotal =756.879 grad(E)=64.151 E(BOND)=259.234 E(ANGL)=384.317 | | E(IMPR)=74.879 E(VDW )=12.495 E(CDIH)=16.997 E(NOE )=8.957 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1596.139 E(kin)=797.673 temperature=994.813 | | Etotal =798.467 grad(E)=67.997 E(BOND)=269.046 E(ANGL)=400.960 | | E(IMPR)=76.548 E(VDW )=11.884 E(CDIH)=20.602 E(NOE )=19.427 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1607.659 E(kin)=785.518 temperature=979.654 | | Etotal =822.141 grad(E)=67.015 E(BOND)=277.885 E(ANGL)=409.472 | | E(IMPR)=73.306 E(VDW )=12.817 E(CDIH)=22.584 E(NOE )=26.076 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1591.458 E(kin)=819.189 temperature=1021.647 | | Etotal =772.270 grad(E)=65.811 E(BOND)=249.466 E(ANGL)=400.106 | | E(IMPR)=78.140 E(VDW )=12.448 E(CDIH)=14.780 E(NOE )=17.331 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1581.031 E(kin)=796.240 temperature=993.026 | | Etotal =784.791 grad(E)=67.861 E(BOND)=255.787 E(ANGL)=399.326 | | E(IMPR)=73.599 E(VDW )=13.939 E(CDIH)=12.251 E(NOE )=29.890 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1605.560 E(kin)=846.083 temperature=1055.188 | | Etotal =759.477 grad(E)=61.638 E(BOND)=236.931 E(ANGL)=391.343 | | E(IMPR)=80.746 E(VDW )=15.686 E(CDIH)=19.484 E(NOE )=15.289 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1599.592 E(kin)=823.235 temperature=1026.694 | | Etotal =776.357 grad(E)=65.459 E(BOND)=249.213 E(ANGL)=404.471 | | E(IMPR)=70.282 E(VDW )=15.023 E(CDIH)=18.479 E(NOE )=18.889 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1621.503 E(kin)=828.205 temperature=1032.891 | | Etotal =793.299 grad(E)=66.233 E(BOND)=275.376 E(ANGL)=396.021 | | E(IMPR)=72.269 E(VDW )=15.191 E(CDIH)=19.242 E(NOE )=15.199 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1605.009 E(kin)=787.434 temperature=982.045 | | Etotal =817.575 grad(E)=66.129 E(BOND)=285.462 E(ANGL)=396.500 | | E(IMPR)=82.116 E(VDW )=15.814 E(CDIH)=21.673 E(NOE )=16.010 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1589.021 E(kin)=838.773 temperature=1046.071 | | Etotal =750.249 grad(E)=63.551 E(BOND)=218.578 E(ANGL)=393.565 | | E(IMPR)=86.714 E(VDW )=17.052 E(CDIH)=21.049 E(NOE )=13.291 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1607.384 E(kin)=784.106 temperature=977.894 | | Etotal =823.278 grad(E)=67.751 E(BOND)=298.460 E(ANGL)=389.917 | | E(IMPR)=85.616 E(VDW )=16.137 E(CDIH)=17.033 E(NOE )=16.116 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1597.522 E(kin)=793.175 temperature=989.204 | | Etotal =804.346 grad(E)=67.663 E(BOND)=271.341 E(ANGL)=405.313 | | E(IMPR)=74.449 E(VDW )=16.091 E(CDIH)=23.626 E(NOE )=13.526 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1606.863 E(kin)=785.794 temperature=979.998 | | Etotal =821.069 grad(E)=69.332 E(BOND)=274.868 E(ANGL)=400.298 | | E(IMPR)=81.448 E(VDW )=15.663 E(CDIH)=29.033 E(NOE )=19.759 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1599.552 E(kin)=792.127 temperature=987.897 | | Etotal =807.425 grad(E)=67.113 E(BOND)=272.056 E(ANGL)=391.193 | | E(IMPR)=76.281 E(VDW )=14.261 E(CDIH)=22.946 E(NOE )=30.688 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1601.810 E(kin)=786.126 temperature=980.413 | | Etotal =815.684 grad(E)=66.211 E(BOND)=268.998 E(ANGL)=408.868 | | E(IMPR)=82.757 E(VDW )=13.890 E(CDIH)=24.602 E(NOE )=16.569 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1598.993 E(kin)=806.412 temperature=1005.712 | | Etotal =792.581 grad(E)=66.296 E(BOND)=280.274 E(ANGL)=396.748 | | E(IMPR)=61.427 E(VDW )=14.488 E(CDIH)=19.165 E(NOE )=20.480 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1613.817 E(kin)=840.401 temperature=1048.102 | | Etotal =773.415 grad(E)=68.166 E(BOND)=292.396 E(ANGL)=361.770 | | E(IMPR)=67.371 E(VDW )=14.837 E(CDIH)=18.184 E(NOE )=18.857 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1617.910 E(kin)=805.074 temperature=1004.043 | | Etotal =812.837 grad(E)=66.442 E(BOND)=272.252 E(ANGL)=384.545 | | E(IMPR)=94.772 E(VDW )=15.074 E(CDIH)=25.901 E(NOE )=20.291 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1596.525 E(kin)=786.708 temperature=981.139 | | Etotal =809.817 grad(E)=68.874 E(BOND)=281.486 E(ANGL)=407.577 | | E(IMPR)=63.834 E(VDW )=14.433 E(CDIH)=28.121 E(NOE )=14.365 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1582.986 E(kin)=774.663 temperature=966.117 | | Etotal =808.323 grad(E)=71.422 E(BOND)=314.491 E(ANGL)=364.765 | | E(IMPR)=74.264 E(VDW )=13.774 E(CDIH)=21.886 E(NOE )=19.143 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1591.950 E(kin)=815.181 temperature=1016.649 | | Etotal =776.768 grad(E)=66.194 E(BOND)=266.533 E(ANGL)=390.873 | | E(IMPR)=68.318 E(VDW )=14.300 E(CDIH)=22.681 E(NOE )=14.063 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1605.102 E(kin)=790.289 temperature=985.605 | | Etotal =814.813 grad(E)=71.298 E(BOND)=301.077 E(ANGL)=388.495 | | E(IMPR)=73.733 E(VDW )=13.771 E(CDIH)=19.698 E(NOE )=18.039 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1598.134 E(kin)=777.779 temperature=970.002 | | Etotal =820.355 grad(E)=70.836 E(BOND)=309.277 E(ANGL)=376.285 | | E(IMPR)=79.322 E(VDW )=13.659 E(CDIH)=22.448 E(NOE )=19.363 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1576.204 E(kin)=797.772 temperature=994.938 | | Etotal =778.432 grad(E)=68.532 E(BOND)=297.211 E(ANGL)=382.860 | | E(IMPR)=53.759 E(VDW )=13.152 E(CDIH)=25.138 E(NOE )=6.312 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1579.038 E(kin)=772.014 temperature=962.814 | | Etotal =807.023 grad(E)=69.984 E(BOND)=298.345 E(ANGL)=383.952 | | E(IMPR)=67.996 E(VDW )=13.717 E(CDIH)=21.119 E(NOE )=21.895 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1591.496 E(kin)=783.660 temperature=977.338 | | Etotal =807.836 grad(E)=69.625 E(BOND)=302.111 E(ANGL)=388.819 | | E(IMPR)=71.658 E(VDW )=13.554 E(CDIH)=17.882 E(NOE )=13.812 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1579.168 E(kin)=846.018 temperature=1055.107 | | Etotal =733.150 grad(E)=64.157 E(BOND)=265.062 E(ANGL)=351.569 | | E(IMPR)=67.126 E(VDW )=13.017 E(CDIH)=12.991 E(NOE )=23.385 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1583.040 E(kin)=778.615 temperature=971.046 | | Etotal =804.425 grad(E)=71.820 E(BOND)=284.267 E(ANGL)=398.111 | | E(IMPR)=72.105 E(VDW )=13.869 E(CDIH)=15.378 E(NOE )=20.695 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1600.709 E(kin)=833.309 temperature=1039.257 | | Etotal =767.400 grad(E)=65.924 E(BOND)=243.520 E(ANGL)=375.605 | | E(IMPR)=92.470 E(VDW )=14.946 E(CDIH)=14.336 E(NOE )=26.522 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1572.224 E(kin)=802.473 temperature=1000.801 | | Etotal =769.750 grad(E)=69.081 E(BOND)=263.982 E(ANGL)=402.818 | | E(IMPR)=60.014 E(VDW )=16.803 E(CDIH)=12.233 E(NOE )=13.899 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1609.563 E(kin)=757.091 temperature=944.202 | | Etotal =852.472 grad(E)=71.592 E(BOND)=322.744 E(ANGL)=420.006 | | E(IMPR)=67.952 E(VDW )=18.512 E(CDIH)=12.302 E(NOE )=10.955 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1610.267 E(kin)=796.932 temperature=993.890 | | Etotal =813.335 grad(E)=70.651 E(BOND)=290.482 E(ANGL)=369.707 | | E(IMPR)=106.371 E(VDW )=19.164 E(CDIH)=14.683 E(NOE )=12.927 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1592.496 E(kin)=772.134 temperature=962.962 | | Etotal =820.363 grad(E)=71.694 E(BOND)=284.397 E(ANGL)=413.742 | | E(IMPR)=81.700 E(VDW )=18.921 E(CDIH)=13.486 E(NOE )=8.116 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1575.433 E(kin)=858.335 temperature=1070.469 | | Etotal =717.098 grad(E)=64.830 E(BOND)=255.207 E(ANGL)=339.914 | | E(IMPR)=74.254 E(VDW )=18.292 E(CDIH)=18.297 E(NOE )=11.134 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1581.984 E(kin)=821.460 temperature=1024.480 | | Etotal =760.524 grad(E)=67.537 E(BOND)=299.253 E(ANGL)=344.123 | | E(IMPR)=61.018 E(VDW )=16.730 E(CDIH)=18.078 E(NOE )=21.322 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1600.756 E(kin)=835.217 temperature=1041.636 | | Etotal =765.539 grad(E)=65.452 E(BOND)=269.001 E(ANGL)=350.535 | | E(IMPR)=85.846 E(VDW )=21.425 E(CDIH)=18.409 E(NOE )=20.322 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1591.922 E(kin)=797.983 temperature=995.201 | | Etotal =793.938 grad(E)=68.720 E(BOND)=288.508 E(ANGL)=368.021 | | E(IMPR)=70.895 E(VDW )=23.052 E(CDIH)=13.281 E(NOE )=30.181 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1611.481 E(kin)=784.972 temperature=978.974 | | Etotal =826.509 grad(E)=67.724 E(BOND)=297.641 E(ANGL)=386.272 | | E(IMPR)=82.084 E(VDW )=24.682 E(CDIH)=18.805 E(NOE )=17.024 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1598.454 E(kin)=803.749 temperature=1002.391 | | Etotal =794.705 grad(E)=69.111 E(BOND)=295.470 E(ANGL)=374.199 | | E(IMPR)=67.970 E(VDW )=25.406 E(CDIH)=17.061 E(NOE )=14.599 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1619.173 E(kin)=772.649 temperature=963.605 | | Etotal =846.524 grad(E)=69.620 E(BOND)=266.952 E(ANGL)=443.000 | | E(IMPR)=70.162 E(VDW )=27.583 E(CDIH)=22.803 E(NOE )=16.024 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1635.801 E(kin)=805.141 temperature=1004.127 | | Etotal =830.660 grad(E)=69.088 E(BOND)=264.961 E(ANGL)=403.015 | | E(IMPR)=97.738 E(VDW )=25.215 E(CDIH)=26.936 E(NOE )=12.794 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1596.213 E(kin)=842.334 temperature=1050.512 | | Etotal =753.879 grad(E)=66.960 E(BOND)=275.059 E(ANGL)=339.938 | | E(IMPR)=69.965 E(VDW )=22.263 E(CDIH)=25.721 E(NOE )=20.932 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1629.236 E(kin)=827.896 temperature=1032.506 | | Etotal =801.341 grad(E)=64.845 E(BOND)=288.064 E(ANGL)=377.549 | | E(IMPR)=77.323 E(VDW )=22.409 E(CDIH)=18.154 E(NOE )=17.841 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1617.249 E(kin)=821.601 temperature=1024.655 | | Etotal =795.648 grad(E)=66.340 E(BOND)=256.545 E(ANGL)=389.257 | | E(IMPR)=80.539 E(VDW )=22.040 E(CDIH)=20.681 E(NOE )=26.586 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1618.182 E(kin)=821.022 temperature=1023.934 | | Etotal =797.160 grad(E)=68.009 E(BOND)=274.094 E(ANGL)=387.115 | | E(IMPR)=83.762 E(VDW )=21.982 E(CDIH)=19.376 E(NOE )=10.831 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1604.389 E(kin)=794.668 temperature=991.066 | | Etotal =809.721 grad(E)=68.531 E(BOND)=294.558 E(ANGL)=392.425 | | E(IMPR)=74.953 E(VDW )=19.137 E(CDIH)=17.770 E(NOE )=10.877 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1620.035 E(kin)=818.682 temperature=1021.015 | | Etotal =801.354 grad(E)=69.250 E(BOND)=298.913 E(ANGL)=354.383 | | E(IMPR)=92.992 E(VDW )=18.571 E(CDIH)=22.826 E(NOE )=13.668 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1600.372 E(kin)=825.099 temperature=1029.018 | | Etotal =775.272 grad(E)=67.902 E(BOND)=284.331 E(ANGL)=351.528 | | E(IMPR)=84.812 E(VDW )=19.560 E(CDIH)=24.640 E(NOE )=10.401 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1592.258 E(kin)=807.302 temperature=1006.822 | | Etotal =784.956 grad(E)=66.498 E(BOND)=264.270 E(ANGL)=375.737 | | E(IMPR)=80.920 E(VDW )=21.328 E(CDIH)=20.218 E(NOE )=22.483 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1610.495 E(kin)=771.372 temperature=962.012 | | Etotal =839.123 grad(E)=68.880 E(BOND)=291.413 E(ANGL)=386.982 | | E(IMPR)=101.578 E(VDW )=22.223 E(CDIH)=23.237 E(NOE )=13.690 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1619.928 E(kin)=780.465 temperature=973.353 | | Etotal =839.463 grad(E)=70.372 E(BOND)=275.022 E(ANGL)=414.379 | | E(IMPR)=95.888 E(VDW )=23.276 E(CDIH)=21.053 E(NOE )=9.846 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1604.127 E(kin)=798.792 temperature=996.210 | | Etotal =805.335 grad(E)=66.645 E(BOND)=275.119 E(ANGL)=372.652 | | E(IMPR)=104.305 E(VDW )=20.679 E(CDIH)=13.777 E(NOE )=18.803 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1620.539 E(kin)=762.154 temperature=950.517 | | Etotal =858.385 grad(E)=68.944 E(BOND)=290.651 E(ANGL)=424.031 | | E(IMPR)=99.856 E(VDW )=19.710 E(CDIH)=15.929 E(NOE )=8.208 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1595.770 E(kin)=798.325 temperature=995.627 | | Etotal =797.445 grad(E)=67.131 E(BOND)=256.625 E(ANGL)=398.436 | | E(IMPR)=98.890 E(VDW )=19.373 E(CDIH)=15.287 E(NOE )=8.834 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1590.560 E(kin)=811.627 temperature=1012.216 | | Etotal =778.933 grad(E)=65.376 E(BOND)=246.800 E(ANGL)=401.581 | | E(IMPR)=83.555 E(VDW )=20.587 E(CDIH)=19.898 E(NOE )=6.511 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1578.481 E(kin)=825.547 temperature=1029.577 | | Etotal =752.934 grad(E)=65.144 E(BOND)=263.288 E(ANGL)=361.385 | | E(IMPR)=72.279 E(VDW )=23.259 E(CDIH)=15.182 E(NOE )=17.540 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1601.634 E(kin)=748.023 temperature=932.893 | | Etotal =853.610 grad(E)=68.110 E(BOND)=297.379 E(ANGL)=415.383 | | E(IMPR)=81.053 E(VDW )=26.692 E(CDIH)=19.838 E(NOE )=13.266 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1607.877 E(kin)=793.285 temperature=989.342 | | Etotal =814.592 grad(E)=67.075 E(BOND)=295.563 E(ANGL)=356.127 | | E(IMPR)=101.219 E(VDW )=28.239 E(CDIH)=26.414 E(NOE )=7.030 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1621.295 E(kin)=810.490 temperature=1010.798 | | Etotal =810.805 grad(E)=67.886 E(BOND)=302.822 E(ANGL)=362.286 | | E(IMPR)=83.526 E(VDW )=27.185 E(CDIH)=24.855 E(NOE )=10.131 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1614.972 E(kin)=794.837 temperature=991.277 | | Etotal =820.135 grad(E)=67.740 E(BOND)=281.737 E(ANGL)=381.793 | | E(IMPR)=88.628 E(VDW )=28.589 E(CDIH)=17.916 E(NOE )=21.473 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1616.895 E(kin)=779.139 temperature=971.699 | | Etotal =837.756 grad(E)=66.839 E(BOND)=274.358 E(ANGL)=417.716 | | E(IMPR)=78.490 E(VDW )=27.931 E(CDIH)=28.241 E(NOE )=11.021 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1609.295 E(kin)=806.235 temperature=1005.491 | | Etotal =803.061 grad(E)=67.445 E(BOND)=274.315 E(ANGL)=378.558 | | E(IMPR)=77.618 E(VDW )=29.001 E(CDIH)=24.536 E(NOE )=19.033 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1632.045 E(kin)=825.553 temperature=1029.584 | | Etotal =806.492 grad(E)=67.572 E(BOND)=266.530 E(ANGL)=390.568 | | E(IMPR)=68.409 E(VDW )=31.169 E(CDIH)=27.930 E(NOE )=21.887 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1636.316 E(kin)=785.472 temperature=979.598 | | Etotal =850.844 grad(E)=70.103 E(BOND)=295.138 E(ANGL)=397.552 | | E(IMPR)=79.519 E(VDW )=33.233 E(CDIH)=22.492 E(NOE )=22.910 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1611.227 E(kin)=842.047 temperature=1050.154 | | Etotal =769.180 grad(E)=65.140 E(BOND)=247.024 E(ANGL)=380.376 | | E(IMPR)=78.474 E(VDW )=33.422 E(CDIH)=15.476 E(NOE )=14.407 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1627.899 E(kin)=790.136 temperature=985.413 | | Etotal =837.763 grad(E)=68.985 E(BOND)=279.611 E(ANGL)=419.303 | | E(IMPR)=64.083 E(VDW )=31.984 E(CDIH)=16.533 E(NOE )=26.250 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1622.879 E(kin)=829.081 temperature=1033.984 | | Etotal =793.797 grad(E)=65.469 E(BOND)=258.594 E(ANGL)=399.096 | | E(IMPR)=65.027 E(VDW )=31.254 E(CDIH)=18.531 E(NOE )=21.296 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1618.963 E(kin)=815.007 temperature=1016.432 | | Etotal =803.956 grad(E)=67.506 E(BOND)=261.409 E(ANGL)=416.942 | | E(IMPR)=63.671 E(VDW )=27.780 E(CDIH)=21.071 E(NOE )=13.083 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1615.897 E(kin)=769.776 temperature=960.023 | | Etotal =846.121 grad(E)=68.728 E(BOND)=282.296 E(ANGL)=427.138 | | E(IMPR)=79.684 E(VDW )=22.644 E(CDIH)=15.313 E(NOE )=19.045 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1630.422 E(kin)=874.119 temperature=1090.153 | | Etotal =756.304 grad(E)=61.750 E(BOND)=226.116 E(ANGL)=388.761 | | E(IMPR)=77.596 E(VDW )=22.514 E(CDIH)=18.120 E(NOE )=23.197 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1604.988 E(kin)=790.936 temperature=986.411 | | Etotal =814.052 grad(E)=67.260 E(BOND)=269.799 E(ANGL)=408.922 | | E(IMPR)=70.609 E(VDW )=20.736 E(CDIH)=20.986 E(NOE )=22.999 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1612.747 E(kin)=827.903 temperature=1032.515 | | Etotal =784.844 grad(E)=65.322 E(BOND)=256.347 E(ANGL)=392.213 | | E(IMPR)=76.798 E(VDW )=20.391 E(CDIH)=19.881 E(NOE )=19.214 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1602.995 E(kin)=783.950 temperature=977.699 | | Etotal =819.045 grad(E)=66.045 E(BOND)=296.992 E(ANGL)=404.548 | | E(IMPR)=65.311 E(VDW )=18.413 E(CDIH)=16.525 E(NOE )=17.256 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1615.836 E(kin)=804.722 temperature=1003.605 | | Etotal =811.115 grad(E)=69.016 E(BOND)=293.351 E(ANGL)=397.473 | | E(IMPR)=61.733 E(VDW )=19.062 E(CDIH)=22.441 E(NOE )=17.055 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1632.681 E(kin)=812.366 temperature=1013.138 | | Etotal =820.315 grad(E)=66.454 E(BOND)=310.316 E(ANGL)=368.771 | | E(IMPR)=73.259 E(VDW )=17.810 E(CDIH)=24.104 E(NOE )=26.055 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1618.887 E(kin)=847.425 temperature=1056.861 | | Etotal =771.462 grad(E)=66.866 E(BOND)=278.817 E(ANGL)=375.511 | | E(IMPR)=63.325 E(VDW )=17.869 E(CDIH)=23.651 E(NOE )=12.289 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1615.439 E(kin)=818.308 temperature=1020.549 | | Etotal =797.131 grad(E)=67.941 E(BOND)=277.976 E(ANGL)=390.727 | | E(IMPR)=76.204 E(VDW )=20.177 E(CDIH)=19.911 E(NOE )=12.136 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1619.410 E(kin)=804.172 temperature=1002.919 | | Etotal =815.238 grad(E)=71.214 E(BOND)=283.809 E(ANGL)=415.921 | | E(IMPR)=62.477 E(VDW )=19.739 E(CDIH)=21.565 E(NOE )=11.726 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1609.034 E(kin)=827.456 temperature=1031.957 | | Etotal =781.578 grad(E)=67.394 E(BOND)=273.108 E(ANGL)=378.369 | | E(IMPR)=64.787 E(VDW )=20.064 E(CDIH)=25.418 E(NOE )=19.832 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1613.637 E(kin)=861.638 temperature=1074.587 | | Etotal =751.999 grad(E)=67.955 E(BOND)=276.282 E(ANGL)=342.437 | | E(IMPR)=56.167 E(VDW )=20.659 E(CDIH)=32.824 E(NOE )=23.631 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1609.121 E(kin)=799.592 temperature=997.207 | | Etotal =809.529 grad(E)=67.491 E(BOND)=296.165 E(ANGL)=367.957 | | E(IMPR)=79.867 E(VDW )=22.162 E(CDIH)=30.089 E(NOE )=13.288 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1631.133 E(kin)=798.953 temperature=996.410 | | Etotal =832.180 grad(E)=70.137 E(BOND)=262.228 E(ANGL)=426.285 | | E(IMPR)=80.890 E(VDW )=22.946 E(CDIH)=23.053 E(NOE )=16.778 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1627.731 E(kin)=780.799 temperature=973.769 | | Etotal =846.932 grad(E)=72.655 E(BOND)=316.654 E(ANGL)=382.140 | | E(IMPR)=83.135 E(VDW )=21.706 E(CDIH)=25.937 E(NOE )=17.359 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1613.052 E(kin)=797.502 temperature=994.600 | | Etotal =815.551 grad(E)=69.866 E(BOND)=262.873 E(ANGL)=412.903 | | E(IMPR)=70.041 E(VDW )=20.073 E(CDIH)=27.121 E(NOE )=22.540 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1586.212 E(kin)=813.178 temperature=1014.151 | | Etotal =773.034 grad(E)=69.469 E(BOND)=310.167 E(ANGL)=336.078 | | E(IMPR)=75.704 E(VDW )=19.084 E(CDIH)=16.936 E(NOE )=15.066 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1600.275 E(kin)=753.632 temperature=939.888 | | Etotal =846.643 grad(E)=70.527 E(BOND)=312.960 E(ANGL)=399.982 | | E(IMPR)=77.715 E(VDW )=17.755 E(CDIH)=21.636 E(NOE )=16.595 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1620.790 E(kin)=834.049 temperature=1040.179 | | Etotal =786.741 grad(E)=70.040 E(BOND)=287.745 E(ANGL)=372.845 | | E(IMPR)=71.353 E(VDW )=17.620 E(CDIH)=22.620 E(NOE )=14.558 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1630.173 E(kin)=800.104 temperature=997.845 | | Etotal =830.069 grad(E)=69.522 E(BOND)=293.048 E(ANGL)=395.566 | | E(IMPR)=77.293 E(VDW )=15.682 E(CDIH)=23.166 E(NOE )=25.314 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1623.053 E(kin)=798.019 temperature=995.246 | | Etotal =825.034 grad(E)=69.176 E(BOND)=285.358 E(ANGL)=420.128 | | E(IMPR)=64.633 E(VDW )=14.806 E(CDIH)=20.502 E(NOE )=19.607 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1607.408 E(kin)=814.703 temperature=1016.053 | | Etotal =792.705 grad(E)=67.737 E(BOND)=285.533 E(ANGL)=383.153 | | E(IMPR)=66.765 E(VDW )=15.908 E(CDIH)=20.138 E(NOE )=21.207 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1596.509 E(kin)=795.090 temperature=991.592 | | Etotal =801.419 grad(E)=68.008 E(BOND)=317.470 E(ANGL)=361.309 | | E(IMPR)=74.959 E(VDW )=15.749 E(CDIH)=17.397 E(NOE )=14.536 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1603.334 E(kin)=809.630 temperature=1009.725 | | Etotal =793.704 grad(E)=67.993 E(BOND)=292.701 E(ANGL)=362.272 | | E(IMPR)=74.205 E(VDW )=16.483 E(CDIH)=19.524 E(NOE )=28.519 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1575.877 E(kin)=819.589 temperature=1022.146 | | Etotal =756.289 grad(E)=65.011 E(BOND)=262.138 E(ANGL)=354.320 | | E(IMPR)=85.841 E(VDW )=17.294 E(CDIH)=13.686 E(NOE )=23.009 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2847.388 E(kin)=823.758 temperature=1027.345 | | Etotal =2023.630 grad(E)=162.589 E(BOND)=296.318 E(ANGL)=859.012 | | E(IMPR)=815.379 E(VDW )=17.769 E(CDIH)=18.648 E(NOE )=16.504 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1815.137 E(kin)=851.014 temperature=1061.337 | | Etotal =964.123 grad(E)=107.142 E(BOND)=300.705 E(ANGL)=428.791 | | E(IMPR)=167.783 E(VDW )=17.967 E(CDIH)=24.201 E(NOE )=24.676 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1759.117 E(kin)=816.103 temperature=1017.798 | | Etotal =943.014 grad(E)=108.082 E(BOND)=271.722 E(ANGL)=395.216 | | E(IMPR)=203.757 E(VDW )=18.365 E(CDIH)=18.769 E(NOE )=35.186 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1754.452 E(kin)=863.396 temperature=1076.779 | | Etotal =891.057 grad(E)=103.361 E(BOND)=283.302 E(ANGL)=379.539 | | E(IMPR)=164.661 E(VDW )=19.727 E(CDIH)=20.379 E(NOE )=23.449 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1743.660 E(kin)=793.074 temperature=989.078 | | Etotal =950.586 grad(E)=110.252 E(BOND)=295.634 E(ANGL)=467.194 | | E(IMPR)=125.918 E(VDW )=19.108 E(CDIH)=13.752 E(NOE )=28.981 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1728.486 E(kin)=760.740 temperature=948.753 | | Etotal =967.746 grad(E)=104.985 E(BOND)=309.697 E(ANGL)=438.554 | | E(IMPR)=165.249 E(VDW )=17.739 E(CDIH)=12.472 E(NOE )=24.035 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1738.152 E(kin)=816.538 temperature=1018.341 | | Etotal =921.613 grad(E)=104.943 E(BOND)=298.500 E(ANGL)=432.601 | | E(IMPR)=133.196 E(VDW )=18.711 E(CDIH)=14.259 E(NOE )=24.346 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1722.994 E(kin)=772.326 temperature=963.202 | | Etotal =950.668 grad(E)=106.430 E(BOND)=273.383 E(ANGL)=447.283 | | E(IMPR)=172.691 E(VDW )=18.524 E(CDIH)=14.675 E(NOE )=24.112 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1716.598 E(kin)=816.542 temperature=1018.346 | | Etotal =900.056 grad(E)=102.251 E(BOND)=282.416 E(ANGL)=429.783 | | E(IMPR)=119.518 E(VDW )=18.480 E(CDIH)=25.699 E(NOE )=24.160 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1756.364 E(kin)=742.681 temperature=926.231 | | Etotal =1013.683 grad(E)=113.022 E(BOND)=342.272 E(ANGL)=439.669 | | E(IMPR)=153.797 E(VDW )=17.889 E(CDIH)=23.129 E(NOE )=36.926 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1728.856 E(kin)=777.254 temperature=969.349 | | Etotal =951.601 grad(E)=110.778 E(BOND)=312.200 E(ANGL)=458.168 | | E(IMPR)=118.694 E(VDW )=19.836 E(CDIH)=16.837 E(NOE )=25.867 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1734.541 E(kin)=821.222 temperature=1024.183 | | Etotal =913.319 grad(E)=108.332 E(BOND)=294.348 E(ANGL)=418.507 | | E(IMPR)=145.365 E(VDW )=20.777 E(CDIH)=15.388 E(NOE )=18.935 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1734.037 E(kin)=826.615 temperature=1030.908 | | Etotal =907.423 grad(E)=112.408 E(BOND)=285.347 E(ANGL)=377.162 | | E(IMPR)=176.459 E(VDW )=21.222 E(CDIH)=17.509 E(NOE )=29.724 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1721.157 E(kin)=819.543 temperature=1022.089 | | Etotal =901.614 grad(E)=104.743 E(BOND)=304.081 E(ANGL)=395.557 | | E(IMPR)=149.907 E(VDW )=21.869 E(CDIH)=11.616 E(NOE )=18.585 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1720.568 E(kin)=814.913 temperature=1016.315 | | Etotal =905.655 grad(E)=105.669 E(BOND)=295.557 E(ANGL)=434.870 | | E(IMPR)=125.010 E(VDW )=23.323 E(CDIH)=10.964 E(NOE )=15.931 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1732.855 E(kin)=796.057 temperature=992.798 | | Etotal =936.798 grad(E)=108.601 E(BOND)=273.178 E(ANGL)=459.739 | | E(IMPR)=139.272 E(VDW )=23.470 E(CDIH)=15.477 E(NOE )=25.662 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1715.397 E(kin)=813.298 temperature=1014.301 | | Etotal =902.099 grad(E)=106.703 E(BOND)=274.372 E(ANGL)=439.409 | | E(IMPR)=123.927 E(VDW )=20.923 E(CDIH)=17.880 E(NOE )=25.589 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1731.868 E(kin)=751.766 temperature=937.561 | | Etotal =980.102 grad(E)=111.532 E(BOND)=344.726 E(ANGL)=448.990 | | E(IMPR)=122.871 E(VDW )=20.031 E(CDIH)=14.536 E(NOE )=28.948 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1706.796 E(kin)=794.348 temperature=990.667 | | Etotal =912.448 grad(E)=101.663 E(BOND)=290.670 E(ANGL)=433.466 | | E(IMPR)=138.172 E(VDW )=18.417 E(CDIH)=12.610 E(NOE )=19.114 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1694.294 E(kin)=789.970 temperature=985.207 | | Etotal =904.324 grad(E)=100.604 E(BOND)=311.300 E(ANGL)=434.346 | | E(IMPR)=94.584 E(VDW )=21.386 E(CDIH)=15.533 E(NOE )=27.175 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1693.465 E(kin)=791.578 temperature=987.212 | | Etotal =901.888 grad(E)=98.960 E(BOND)=317.552 E(ANGL)=397.161 | | E(IMPR)=124.906 E(VDW )=20.370 E(CDIH)=19.698 E(NOE )=22.200 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1725.652 E(kin)=767.599 temperature=957.307 | | Etotal =958.053 grad(E)=106.802 E(BOND)=358.272 E(ANGL)=381.598 | | E(IMPR)=160.757 E(VDW )=21.162 E(CDIH)=24.051 E(NOE )=12.214 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1718.451 E(kin)=799.704 temperature=997.347 | | Etotal =918.747 grad(E)=103.368 E(BOND)=294.486 E(ANGL)=453.521 | | E(IMPR)=111.979 E(VDW )=19.253 E(CDIH)=22.268 E(NOE )=17.240 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1714.966 E(kin)=777.044 temperature=969.086 | | Etotal =937.922 grad(E)=105.844 E(BOND)=295.780 E(ANGL)=459.786 | | E(IMPR)=128.765 E(VDW )=18.572 E(CDIH)=20.812 E(NOE )=14.207 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1723.512 E(kin)=812.573 temperature=1013.397 | | Etotal =910.938 grad(E)=104.971 E(BOND)=338.309 E(ANGL)=400.036 | | E(IMPR)=123.082 E(VDW )=18.344 E(CDIH)=13.837 E(NOE )=17.330 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1721.240 E(kin)=767.980 temperature=957.782 | | Etotal =953.260 grad(E)=107.451 E(BOND)=337.719 E(ANGL)=425.177 | | E(IMPR)=131.414 E(VDW )=18.289 E(CDIH)=18.481 E(NOE )=22.180 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1722.608 E(kin)=803.021 temperature=1001.483 | | Etotal =919.587 grad(E)=106.540 E(BOND)=337.690 E(ANGL)=384.029 | | E(IMPR)=146.973 E(VDW )=17.652 E(CDIH)=18.018 E(NOE )=15.226 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1704.828 E(kin)=801.038 temperature=999.011 | | Etotal =903.789 grad(E)=103.724 E(BOND)=274.066 E(ANGL)=462.190 | | E(IMPR)=110.602 E(VDW )=18.368 E(CDIH)=14.016 E(NOE )=24.548 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1701.693 E(kin)=823.828 temperature=1027.433 | | Etotal =877.865 grad(E)=96.516 E(BOND)=321.388 E(ANGL)=383.285 | | E(IMPR)=118.507 E(VDW )=18.163 E(CDIH)=19.643 E(NOE )=16.879 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1697.556 E(kin)=816.607 temperature=1018.427 | | Etotal =880.949 grad(E)=95.806 E(BOND)=266.405 E(ANGL)=428.391 | | E(IMPR)=119.628 E(VDW )=17.798 E(CDIH)=29.809 E(NOE )=18.917 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1734.135 E(kin)=811.812 temperature=1012.447 | | Etotal =922.324 grad(E)=101.564 E(BOND)=295.296 E(ANGL)=456.977 | | E(IMPR)=102.114 E(VDW )=18.620 E(CDIH)=31.684 E(NOE )=17.633 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1727.526 E(kin)=781.346 temperature=974.451 | | Etotal =946.181 grad(E)=104.434 E(BOND)=340.365 E(ANGL)=437.428 | | E(IMPR)=115.523 E(VDW )=16.700 E(CDIH)=26.274 E(NOE )=9.891 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1698.504 E(kin)=825.781 temperature=1029.868 | | Etotal =872.723 grad(E)=100.939 E(BOND)=294.474 E(ANGL)=426.005 | | E(IMPR)=110.247 E(VDW )=16.251 E(CDIH)=14.492 E(NOE )=11.254 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1681.315 E(kin)=849.527 temperature=1059.483 | | Etotal =831.789 grad(E)=100.083 E(BOND)=310.725 E(ANGL)=356.750 | | E(IMPR)=115.816 E(VDW )=16.062 E(CDIH)=15.389 E(NOE )=17.046 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1698.389 E(kin)=786.827 temperature=981.287 | | Etotal =911.561 grad(E)=101.481 E(BOND)=341.390 E(ANGL)=389.425 | | E(IMPR)=138.700 E(VDW )=15.894 E(CDIH)=14.942 E(NOE )=11.211 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1713.644 E(kin)=849.353 temperature=1059.266 | | Etotal =864.292 grad(E)=99.292 E(BOND)=256.469 E(ANGL)=426.513 | | E(IMPR)=116.898 E(VDW )=16.678 E(CDIH)=17.074 E(NOE )=30.660 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1694.624 E(kin)=830.284 temperature=1035.484 | | Etotal =864.341 grad(E)=98.209 E(BOND)=297.734 E(ANGL)=395.780 | | E(IMPR)=113.682 E(VDW )=16.384 E(CDIH)=17.270 E(NOE )=23.490 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1726.708 E(kin)=755.174 temperature=941.811 | | Etotal =971.534 grad(E)=109.537 E(BOND)=339.358 E(ANGL)=464.120 | | E(IMPR)=97.178 E(VDW )=16.996 E(CDIH)=23.251 E(NOE )=30.630 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1706.842 E(kin)=791.850 temperature=987.552 | | Etotal =914.992 grad(E)=102.031 E(BOND)=294.221 E(ANGL)=464.474 | | E(IMPR)=102.024 E(VDW )=17.649 E(CDIH)=16.493 E(NOE )=20.130 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1697.863 E(kin)=802.009 temperature=1000.222 | | Etotal =895.854 grad(E)=100.214 E(BOND)=291.804 E(ANGL)=436.891 | | E(IMPR)=120.940 E(VDW )=17.635 E(CDIH)=16.223 E(NOE )=12.360 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1692.987 E(kin)=862.599 temperature=1075.786 | | Etotal =830.388 grad(E)=97.775 E(BOND)=272.217 E(ANGL)=419.153 | | E(IMPR)=93.699 E(VDW )=16.576 E(CDIH)=12.802 E(NOE )=15.939 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1695.403 E(kin)=787.461 temperature=982.078 | | Etotal =907.942 grad(E)=104.802 E(BOND)=340.739 E(ANGL)=395.032 | | E(IMPR)=130.439 E(VDW )=18.162 E(CDIH)=8.583 E(NOE )=14.988 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1699.412 E(kin)=795.264 temperature=991.809 | | Etotal =904.148 grad(E)=104.548 E(BOND)=313.798 E(ANGL)=425.053 | | E(IMPR)=105.852 E(VDW )=17.432 E(CDIH)=17.368 E(NOE )=24.647 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1721.131 E(kin)=758.676 temperature=946.178 | | Etotal =962.455 grad(E)=112.184 E(BOND)=325.827 E(ANGL)=447.675 | | E(IMPR)=136.398 E(VDW )=18.331 E(CDIH)=16.389 E(NOE )=17.836 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1702.294 E(kin)=775.216 temperature=966.806 | | Etotal =927.078 grad(E)=107.052 E(BOND)=279.780 E(ANGL)=453.767 | | E(IMPR)=139.773 E(VDW )=17.732 E(CDIH)=14.452 E(NOE )=21.575 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1695.041 E(kin)=801.198 temperature=999.210 | | Etotal =893.843 grad(E)=105.157 E(BOND)=293.058 E(ANGL)=420.557 | | E(IMPR)=131.319 E(VDW )=17.302 E(CDIH)=13.915 E(NOE )=17.693 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1726.042 E(kin)=813.948 temperature=1015.111 | | Etotal =912.094 grad(E)=104.922 E(BOND)=283.183 E(ANGL)=429.528 | | E(IMPR)=135.869 E(VDW )=16.525 E(CDIH)=16.309 E(NOE )=30.680 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1741.191 E(kin)=775.092 temperature=966.652 | | Etotal =966.099 grad(E)=109.539 E(BOND)=330.770 E(ANGL)=421.875 | | E(IMPR)=147.482 E(VDW )=18.132 E(CDIH)=19.710 E(NOE )=28.129 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1738.063 E(kin)=770.288 temperature=960.660 | | Etotal =967.776 grad(E)=106.830 E(BOND)=305.331 E(ANGL)=462.932 | | E(IMPR)=137.007 E(VDW )=19.164 E(CDIH)=23.933 E(NOE )=19.410 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1720.594 E(kin)=837.996 temperature=1045.102 | | Etotal =882.598 grad(E)=105.723 E(BOND)=274.847 E(ANGL)=417.793 | | E(IMPR)=128.260 E(VDW )=18.324 E(CDIH)=22.387 E(NOE )=20.988 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1703.332 E(kin)=848.392 temperature=1058.067 | | Etotal =854.940 grad(E)=98.224 E(BOND)=288.378 E(ANGL)=403.171 | | E(IMPR)=117.557 E(VDW )=18.266 E(CDIH)=17.991 E(NOE )=9.577 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1692.190 E(kin)=794.959 temperature=991.428 | | Etotal =897.232 grad(E)=103.029 E(BOND)=263.370 E(ANGL)=451.757 | | E(IMPR)=127.710 E(VDW )=18.354 E(CDIH)=16.148 E(NOE )=19.893 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1717.023 E(kin)=790.782 temperature=986.219 | | Etotal =926.242 grad(E)=106.555 E(BOND)=317.430 E(ANGL)=423.011 | | E(IMPR)=127.880 E(VDW )=20.448 E(CDIH)=16.516 E(NOE )=20.957 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1725.689 E(kin)=757.325 temperature=944.493 | | Etotal =968.364 grad(E)=109.775 E(BOND)=324.509 E(ANGL)=439.172 | | E(IMPR)=149.245 E(VDW )=20.206 E(CDIH)=13.596 E(NOE )=21.636 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1709.205 E(kin)=812.863 temperature=1013.758 | | Etotal =896.341 grad(E)=95.678 E(BOND)=302.988 E(ANGL)=428.032 | | E(IMPR)=104.748 E(VDW )=18.345 E(CDIH)=15.870 E(NOE )=26.358 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1711.788 E(kin)=829.212 temperature=1034.147 | | Etotal =882.576 grad(E)=101.002 E(BOND)=269.831 E(ANGL)=412.617 | | E(IMPR)=143.646 E(VDW )=17.814 E(CDIH)=12.776 E(NOE )=25.893 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1687.051 E(kin)=805.247 temperature=1004.260 | | Etotal =881.804 grad(E)=100.084 E(BOND)=305.653 E(ANGL)=439.701 | | E(IMPR)=87.226 E(VDW )=17.543 E(CDIH)=9.212 E(NOE )=22.469 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1704.495 E(kin)=776.712 temperature=968.672 | | Etotal =927.783 grad(E)=102.337 E(BOND)=304.191 E(ANGL)=454.382 | | E(IMPR)=110.714 E(VDW )=18.350 E(CDIH)=13.716 E(NOE )=26.431 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1709.570 E(kin)=766.179 temperature=955.537 | | Etotal =943.390 grad(E)=102.378 E(BOND)=347.077 E(ANGL)=407.014 | | E(IMPR)=133.064 E(VDW )=17.532 E(CDIH)=10.799 E(NOE )=27.905 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1706.953 E(kin)=818.023 temperature=1020.194 | | Etotal =888.930 grad(E)=103.359 E(BOND)=293.349 E(ANGL)=416.436 | | E(IMPR)=128.067 E(VDW )=16.322 E(CDIH)=13.388 E(NOE )=21.367 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1698.146 E(kin)=789.627 temperature=984.780 | | Etotal =908.519 grad(E)=100.628 E(BOND)=291.396 E(ANGL)=432.518 | | E(IMPR)=122.129 E(VDW )=16.907 E(CDIH)=15.666 E(NOE )=29.903 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1704.557 E(kin)=838.918 temperature=1046.252 | | Etotal =865.638 grad(E)=99.011 E(BOND)=307.687 E(ANGL)=382.217 | | E(IMPR)=122.916 E(VDW )=17.087 E(CDIH)=13.366 E(NOE )=22.367 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1710.893 E(kin)=833.766 temperature=1039.827 | | Etotal =877.126 grad(E)=102.081 E(BOND)=310.271 E(ANGL)=399.050 | | E(IMPR)=109.440 E(VDW )=15.687 E(CDIH)=14.479 E(NOE )=28.199 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1723.477 E(kin)=763.511 temperature=952.209 | | Etotal =959.966 grad(E)=102.880 E(BOND)=302.455 E(ANGL)=460.745 | | E(IMPR)=130.980 E(VDW )=15.641 E(CDIH)=17.460 E(NOE )=32.686 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1720.926 E(kin)=821.169 temperature=1024.117 | | Etotal =899.757 grad(E)=102.011 E(BOND)=320.472 E(ANGL)=412.841 | | E(IMPR)=111.781 E(VDW )=14.470 E(CDIH)=13.170 E(NOE )=27.023 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1711.519 E(kin)=829.359 temperature=1034.331 | | Etotal =882.160 grad(E)=99.195 E(BOND)=308.584 E(ANGL)=388.799 | | E(IMPR)=127.786 E(VDW )=14.112 E(CDIH)=11.959 E(NOE )=30.920 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1721.669 E(kin)=802.251 temperature=1000.523 | | Etotal =919.418 grad(E)=104.244 E(BOND)=317.092 E(ANGL)=420.440 | | E(IMPR)=124.685 E(VDW )=14.134 E(CDIH)=12.500 E(NOE )=30.568 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1721.875 E(kin)=776.187 temperature=968.017 | | Etotal =945.688 grad(E)=106.339 E(BOND)=284.245 E(ANGL)=464.037 | | E(IMPR)=147.945 E(VDW )=13.954 E(CDIH)=13.811 E(NOE )=21.696 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1704.890 E(kin)=835.729 temperature=1042.275 | | Etotal =869.161 grad(E)=101.243 E(BOND)=298.997 E(ANGL)=369.661 | | E(IMPR)=147.070 E(VDW )=14.193 E(CDIH)=12.361 E(NOE )=26.878 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1711.885 E(kin)=797.750 temperature=994.909 | | Etotal =914.135 grad(E)=102.772 E(BOND)=285.136 E(ANGL)=430.570 | | E(IMPR)=156.921 E(VDW )=14.402 E(CDIH)=11.440 E(NOE )=15.666 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1692.861 E(kin)=844.849 temperature=1053.649 | | Etotal =848.012 grad(E)=100.424 E(BOND)=259.983 E(ANGL)=394.847 | | E(IMPR)=138.931 E(VDW )=14.218 E(CDIH)=13.043 E(NOE )=26.991 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1681.752 E(kin)=816.297 temperature=1018.040 | | Etotal =865.455 grad(E)=98.685 E(BOND)=271.688 E(ANGL)=418.439 | | E(IMPR)=125.523 E(VDW )=14.595 E(CDIH)=11.817 E(NOE )=23.393 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1695.875 E(kin)=853.594 temperature=1064.555 | | Etotal =842.282 grad(E)=98.587 E(BOND)=274.915 E(ANGL)=416.245 | | E(IMPR)=110.550 E(VDW )=16.922 E(CDIH)=10.726 E(NOE )=12.925 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1706.817 E(kin)=793.668 temperature=989.819 | | Etotal =913.149 grad(E)=109.385 E(BOND)=335.210 E(ANGL)=369.588 | | E(IMPR)=151.100 E(VDW )=19.217 E(CDIH)=13.719 E(NOE )=24.315 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1718.840 E(kin)=769.582 temperature=959.780 | | Etotal =949.258 grad(E)=107.645 E(BOND)=313.698 E(ANGL)=433.984 | | E(IMPR)=139.977 E(VDW )=20.171 E(CDIH)=13.070 E(NOE )=28.359 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1717.920 E(kin)=806.523 temperature=1005.851 | | Etotal =911.397 grad(E)=107.598 E(BOND)=299.689 E(ANGL)=394.322 | | E(IMPR)=145.571 E(VDW )=19.883 E(CDIH)=13.604 E(NOE )=38.328 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1710.019 E(kin)=757.995 temperature=945.329 | | Etotal =952.024 grad(E)=109.382 E(BOND)=322.792 E(ANGL)=425.802 | | E(IMPR)=143.811 E(VDW )=19.226 E(CDIH)=13.011 E(NOE )=27.383 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1732.924 E(kin)=768.963 temperature=959.009 | | Etotal =963.960 grad(E)=108.211 E(BOND)=330.807 E(ANGL)=448.315 | | E(IMPR)=124.935 E(VDW )=17.515 E(CDIH)=12.883 E(NOE )=29.505 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1716.592 E(kin)=839.259 temperature=1046.677 | | Etotal =877.334 grad(E)=107.839 E(BOND)=280.587 E(ANGL)=403.426 | | E(IMPR)=146.107 E(VDW )=18.164 E(CDIH)=10.180 E(NOE )=18.869 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1720.539 E(kin)=821.906 temperature=1025.035 | | Etotal =898.634 grad(E)=105.778 E(BOND)=283.693 E(ANGL)=422.320 | | E(IMPR)=136.717 E(VDW )=18.941 E(CDIH)=14.237 E(NOE )=22.726 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1743.890 E(kin)=804.562 temperature=1003.405 | | Etotal =939.329 grad(E)=107.813 E(BOND)=316.023 E(ANGL)=397.143 | | E(IMPR)=153.704 E(VDW )=20.561 E(CDIH)=17.759 E(NOE )=34.137 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1726.697 E(kin)=813.252 temperature=1014.242 | | Etotal =913.445 grad(E)=110.602 E(BOND)=306.505 E(ANGL)=394.390 | | E(IMPR)=149.914 E(VDW )=20.993 E(CDIH)=17.075 E(NOE )=24.568 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1716.766 E(kin)=784.919 temperature=978.908 | | Etotal =931.846 grad(E)=113.035 E(BOND)=326.439 E(ANGL)=384.827 | | E(IMPR)=168.058 E(VDW )=21.324 E(CDIH)=8.516 E(NOE )=22.683 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1720.205 E(kin)=740.590 temperature=923.623 | | Etotal =979.615 grad(E)=113.614 E(BOND)=302.736 E(ANGL)=454.859 | | E(IMPR)=166.805 E(VDW )=20.658 E(CDIH)=11.767 E(NOE )=22.791 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1740.558 E(kin)=770.487 temperature=960.909 | | Etotal =970.070 grad(E)=114.646 E(BOND)=317.662 E(ANGL)=393.984 | | E(IMPR)=189.122 E(VDW )=17.649 E(CDIH)=15.422 E(NOE )=36.231 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1720.703 E(kin)=842.396 temperature=1050.590 | | Etotal =878.307 grad(E)=104.319 E(BOND)=284.297 E(ANGL)=393.787 | | E(IMPR)=136.909 E(VDW )=18.663 E(CDIH)=15.113 E(NOE )=29.537 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1718.599 E(kin)=833.679 temperature=1039.719 | | Etotal =884.919 grad(E)=106.519 E(BOND)=282.464 E(ANGL)=386.893 | | E(IMPR)=156.665 E(VDW )=16.403 E(CDIH)=13.351 E(NOE )=29.143 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1734.924 E(kin)=752.714 temperature=938.744 | | Etotal =982.210 grad(E)=109.743 E(BOND)=336.646 E(ANGL)=463.878 | | E(IMPR)=124.417 E(VDW )=16.562 E(CDIH)=21.002 E(NOE )=19.705 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1727.141 E(kin)=805.692 temperature=1004.814 | | Etotal =921.450 grad(E)=106.801 E(BOND)=345.236 E(ANGL)=401.324 | | E(IMPR)=105.296 E(VDW )=15.482 E(CDIH)=22.161 E(NOE )=31.951 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1731.800 E(kin)=819.972 temperature=1022.624 | | Etotal =911.828 grad(E)=106.366 E(BOND)=324.201 E(ANGL)=412.414 | | E(IMPR)=110.348 E(VDW )=14.073 E(CDIH)=15.971 E(NOE )=34.820 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1724.384 E(kin)=792.853 temperature=988.802 | | Etotal =931.531 grad(E)=105.928 E(BOND)=270.726 E(ANGL)=447.580 | | E(IMPR)=156.888 E(VDW )=14.708 E(CDIH)=12.254 E(NOE )=29.375 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1713.899 E(kin)=785.650 temperature=979.820 | | Etotal =928.248 grad(E)=104.503 E(BOND)=333.032 E(ANGL)=446.542 | | E(IMPR)=98.778 E(VDW )=14.701 E(CDIH)=12.501 E(NOE )=22.694 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1705.767 E(kin)=822.097 temperature=1025.274 | | Etotal =883.670 grad(E)=101.643 E(BOND)=292.022 E(ANGL)=428.467 | | E(IMPR)=107.210 E(VDW )=16.267 E(CDIH)=11.839 E(NOE )=27.866 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1730.066 E(kin)=803.732 temperature=1002.370 | | Etotal =926.334 grad(E)=104.997 E(BOND)=311.637 E(ANGL)=439.689 | | E(IMPR)=127.417 E(VDW )=15.404 E(CDIH)=14.075 E(NOE )=18.112 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1723.342 E(kin)=805.209 temperature=1004.213 | | Etotal =918.133 grad(E)=103.864 E(BOND)=323.100 E(ANGL)=448.810 | | E(IMPR)=94.360 E(VDW )=15.890 E(CDIH)=12.225 E(NOE )=23.748 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1715.611 E(kin)=804.147 temperature=1002.888 | | Etotal =911.463 grad(E)=106.098 E(BOND)=300.114 E(ANGL)=448.079 | | E(IMPR)=110.543 E(VDW )=14.790 E(CDIH)=11.680 E(NOE )=26.258 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1727.273 E(kin)=791.299 temperature=986.864 | | Etotal =935.974 grad(E)=109.278 E(BOND)=349.986 E(ANGL)=416.393 | | E(IMPR)=130.067 E(VDW )=13.594 E(CDIH)=6.355 E(NOE )=19.579 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1710.571 E(kin)=806.696 temperature=1006.067 | | Etotal =903.875 grad(E)=102.119 E(BOND)=300.124 E(ANGL)=435.695 | | E(IMPR)=107.381 E(VDW )=13.161 E(CDIH)=7.146 E(NOE )=40.368 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1711.180 E(kin)=803.733 temperature=1002.371 | | Etotal =907.447 grad(E)=105.465 E(BOND)=287.334 E(ANGL)=454.327 | | E(IMPR)=111.356 E(VDW )=14.280 E(CDIH)=10.908 E(NOE )=29.243 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1720.710 E(kin)=792.168 temperature=987.949 | | Etotal =928.541 grad(E)=104.725 E(BOND)=308.154 E(ANGL)=446.196 | | E(IMPR)=119.796 E(VDW )=16.267 E(CDIH)=10.408 E(NOE )=27.720 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1719.667 E(kin)=766.056 temperature=955.382 | | Etotal =953.612 grad(E)=104.631 E(BOND)=342.817 E(ANGL)=432.712 | | E(IMPR)=113.426 E(VDW )=15.913 E(CDIH)=17.363 E(NOE )=31.380 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1713.229 E(kin)=807.973 temperature=1007.660 | | Etotal =905.256 grad(E)=100.703 E(BOND)=294.359 E(ANGL)=436.059 | | E(IMPR)=106.421 E(VDW )=14.603 E(CDIH)=22.105 E(NOE )=31.709 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1703.736 E(kin)=818.039 temperature=1020.214 | | Etotal =885.697 grad(E)=99.415 E(BOND)=346.792 E(ANGL)=398.931 | | E(IMPR)=94.839 E(VDW )=13.820 E(CDIH)=17.305 E(NOE )=14.010 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1698.661 E(kin)=744.843 temperature=928.927 | | Etotal =953.817 grad(E)=102.433 E(BOND)=323.288 E(ANGL)=489.760 | | E(IMPR)=84.948 E(VDW )=13.831 E(CDIH)=16.629 E(NOE )=25.361 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1700.684 E(kin)=818.233 temperature=1020.455 | | Etotal =882.451 grad(E)=101.249 E(BOND)=339.221 E(ANGL)=411.681 | | E(IMPR)=83.875 E(VDW )=12.988 E(CDIH)=18.307 E(NOE )=16.379 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1702.579 E(kin)=814.536 temperature=1015.844 | | Etotal =888.044 grad(E)=99.611 E(BOND)=343.146 E(ANGL)=402.886 | | E(IMPR)=86.681 E(VDW )=13.422 E(CDIH)=17.284 E(NOE )=24.623 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1713.648 E(kin)=832.407 temperature=1038.133 | | Etotal =881.241 grad(E)=101.340 E(BOND)=300.049 E(ANGL)=392.462 | | E(IMPR)=127.212 E(VDW )=13.353 E(CDIH)=19.460 E(NOE )=28.704 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1720.311 E(kin)=776.852 temperature=968.847 | | Etotal =943.459 grad(E)=104.858 E(BOND)=329.328 E(ANGL)=437.590 | | E(IMPR)=120.585 E(VDW )=13.197 E(CDIH)=22.889 E(NOE )=19.869 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1705.705 E(kin)=831.036 temperature=1036.422 | | Etotal =874.670 grad(E)=99.793 E(BOND)=342.502 E(ANGL)=366.791 | | E(IMPR)=109.042 E(VDW )=13.658 E(CDIH)=19.802 E(NOE )=22.875 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1694.652 E(kin)=799.253 temperature=996.784 | | Etotal =895.399 grad(E)=99.263 E(BOND)=303.576 E(ANGL)=430.571 | | E(IMPR)=104.678 E(VDW )=14.602 E(CDIH)=16.959 E(NOE )=25.013 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1710.787 E(kin)=794.615 temperature=991.000 | | Etotal =916.173 grad(E)=101.194 E(BOND)=318.139 E(ANGL)=418.698 | | E(IMPR)=125.535 E(VDW )=16.509 E(CDIH)=17.355 E(NOE )=19.936 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1715.616 E(kin)=765.848 temperature=955.123 | | Etotal =949.768 grad(E)=106.185 E(BOND)=327.663 E(ANGL)=427.530 | | E(IMPR)=128.010 E(VDW )=15.922 E(CDIH)=16.313 E(NOE )=34.332 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1703.975 E(kin)=799.968 temperature=997.676 | | Etotal =904.008 grad(E)=99.767 E(BOND)=305.436 E(ANGL)=426.212 | | E(IMPR)=116.126 E(VDW )=15.352 E(CDIH)=17.149 E(NOE )=23.732 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1709.315 E(kin)=813.183 temperature=1014.157 | | Etotal =896.132 grad(E)=102.552 E(BOND)=331.120 E(ANGL)=400.968 | | E(IMPR)=115.680 E(VDW )=15.306 E(CDIH)=14.597 E(NOE )=18.461 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1694.655 E(kin)=764.089 temperature=952.930 | | Etotal =930.566 grad(E)=103.042 E(BOND)=310.289 E(ANGL)=451.220 | | E(IMPR)=115.284 E(VDW )=15.700 E(CDIH)=12.829 E(NOE )=25.245 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1692.016 E(kin)=844.069 temperature=1052.676 | | Etotal =847.947 grad(E)=99.710 E(BOND)=271.453 E(ANGL)=410.833 | | E(IMPR)=117.135 E(VDW )=14.391 E(CDIH)=14.387 E(NOE )=19.749 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1701.170 E(kin)=803.545 temperature=1002.137 | | Etotal =897.625 grad(E)=102.419 E(BOND)=276.847 E(ANGL)=452.083 | | E(IMPR)=112.688 E(VDW )=14.875 E(CDIH)=16.247 E(NOE )=24.885 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1703.924 E(kin)=828.721 temperature=1033.535 | | Etotal =875.204 grad(E)=99.055 E(BOND)=283.451 E(ANGL)=430.764 | | E(IMPR)=104.646 E(VDW )=17.518 E(CDIH)=20.138 E(NOE )=18.686 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1705.219 E(kin)=803.212 temperature=1001.722 | | Etotal =902.006 grad(E)=99.609 E(BOND)=307.563 E(ANGL)=412.335 | | E(IMPR)=124.827 E(VDW )=17.920 E(CDIH)=20.234 E(NOE )=19.128 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1709.776 E(kin)=767.089 temperature=956.670 | | Etotal =942.687 grad(E)=104.196 E(BOND)=354.801 E(ANGL)=393.101 | | E(IMPR)=123.610 E(VDW )=18.157 E(CDIH)=20.742 E(NOE )=32.276 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1700.525 E(kin)=820.119 temperature=1022.807 | | Etotal =880.406 grad(E)=101.194 E(BOND)=328.797 E(ANGL)=388.704 | | E(IMPR)=112.137 E(VDW )=18.905 E(CDIH)=15.923 E(NOE )=15.941 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1698.812 E(kin)=823.639 temperature=1027.197 | | Etotal =875.173 grad(E)=98.679 E(BOND)=288.927 E(ANGL)=383.393 | | E(IMPR)=141.154 E(VDW )=18.282 E(CDIH)=18.402 E(NOE )=25.015 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1717.345 E(kin)=780.992 temperature=974.010 | | Etotal =936.354 grad(E)=105.274 E(BOND)=317.962 E(ANGL)=430.187 | | E(IMPR)=124.503 E(VDW )=17.679 E(CDIH)=18.003 E(NOE )=28.020 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1719.938 E(kin)=786.849 temperature=981.315 | | Etotal =933.089 grad(E)=100.839 E(BOND)=353.103 E(ANGL)=394.974 | | E(IMPR)=124.103 E(VDW )=19.862 E(CDIH)=20.284 E(NOE )=20.763 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1711.419 E(kin)=828.947 temperature=1033.817 | | Etotal =882.472 grad(E)=97.963 E(BOND)=289.629 E(ANGL)=406.856 | | E(IMPR)=127.723 E(VDW )=21.492 E(CDIH)=20.603 E(NOE )=16.169 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1694.974 E(kin)=851.071 temperature=1061.409 | | Etotal =843.902 grad(E)=97.793 E(BOND)=278.484 E(ANGL)=393.751 | | E(IMPR)=109.433 E(VDW )=22.189 E(CDIH)=16.518 E(NOE )=23.528 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1692.070 E(kin)=831.405 temperature=1036.882 | | Etotal =860.665 grad(E)=95.569 E(BOND)=305.604 E(ANGL)=406.131 | | E(IMPR)=91.486 E(VDW )=22.716 E(CDIH)=16.413 E(NOE )=18.315 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1707.659 E(kin)=831.173 temperature=1036.593 | | Etotal =876.486 grad(E)=98.558 E(BOND)=277.021 E(ANGL)=428.500 | | E(IMPR)=109.042 E(VDW )=23.084 E(CDIH)=18.316 E(NOE )=20.524 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1697.303 E(kin)=825.033 temperature=1028.935 | | Etotal =872.270 grad(E)=97.929 E(BOND)=304.323 E(ANGL)=379.149 | | E(IMPR)=130.889 E(VDW )=24.339 E(CDIH)=17.660 E(NOE )=15.911 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1709.128 E(kin)=748.299 temperature=933.237 | | Etotal =960.830 grad(E)=103.336 E(BOND)=329.053 E(ANGL)=451.955 | | E(IMPR)=116.260 E(VDW )=23.751 E(CDIH)=15.594 E(NOE )=24.217 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1699.792 E(kin)=838.139 temperature=1045.281 | | Etotal =861.653 grad(E)=97.106 E(BOND)=293.411 E(ANGL)=421.336 | | E(IMPR)=89.747 E(VDW )=23.769 E(CDIH)=18.551 E(NOE )=14.839 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1704.111 E(kin)=790.484 temperature=985.848 | | Etotal =913.627 grad(E)=105.029 E(BOND)=318.691 E(ANGL)=424.904 | | E(IMPR)=120.322 E(VDW )=22.068 E(CDIH)=14.984 E(NOE )=12.657 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1723.266 E(kin)=799.866 temperature=997.549 | | Etotal =923.400 grad(E)=101.374 E(BOND)=326.589 E(ANGL)=419.299 | | E(IMPR)=117.777 E(VDW )=21.357 E(CDIH)=15.953 E(NOE )=22.426 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1729.231 E(kin)=791.910 temperature=987.626 | | Etotal =937.322 grad(E)=104.632 E(BOND)=310.533 E(ANGL)=455.663 | | E(IMPR)=112.707 E(VDW )=20.150 E(CDIH)=15.568 E(NOE )=22.701 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2334.883 E(kin)=862.470 temperature=1075.625 | | Etotal =1472.413 grad(E)=106.983 E(BOND)=285.582 E(ANGL)=402.652 | | E(IMPR)=117.987 E(VDW )=13.852 E(CDIH)=634.665 E(NOE )=17.675 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1618.358 E(kin)=766.800 temperature=956.311 | | Etotal =851.557 grad(E)=88.338 E(BOND)=241.780 E(ANGL)=364.849 | | E(IMPR)=84.108 E(VDW )=15.541 E(CDIH)=44.253 E(NOE )=101.027 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00664 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1623.834 E(kin)=766.800 temperature=956.311 | | Etotal =857.034 grad(E)=88.339 E(BOND)=241.780 E(ANGL)=364.849 | | E(IMPR)=84.108 E(VDW )=21.017 E(CDIH)=44.253 E(NOE )=101.027 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1523.749 E(kin)=707.912 temperature=882.869 | | Etotal =815.837 grad(E)=84.469 E(BOND)=248.246 E(ANGL)=391.690 | | E(IMPR)=79.350 E(VDW )=25.594 E(CDIH)=40.038 E(NOE )=30.918 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980965 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1532.965 E(kin)=707.912 temperature=882.869 | | Etotal =825.053 grad(E)=84.469 E(BOND)=248.246 E(ANGL)=391.690 | | E(IMPR)=79.350 E(VDW )=34.810 E(CDIH)=40.038 E(NOE )=30.918 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1436.095 E(kin)=698.424 temperature=871.036 | | Etotal =737.671 grad(E)=83.585 E(BOND)=209.224 E(ANGL)=328.319 | | E(IMPR)=75.045 E(VDW )=21.070 E(CDIH)=28.128 E(NOE )=75.884 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02475 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1443.270 E(kin)=698.424 temperature=871.036 | | Etotal =744.845 grad(E)=83.585 E(BOND)=209.224 E(ANGL)=328.319 | | E(IMPR)=75.045 E(VDW )=28.245 E(CDIH)=28.128 E(NOE )=75.884 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1390.790 E(kin)=628.062 temperature=783.284 | | Etotal =762.728 grad(E)=86.622 E(BOND)=217.702 E(ANGL)=332.389 | | E(IMPR)=95.588 E(VDW )=15.800 E(CDIH)=34.400 E(NOE )=66.850 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979105 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1395.617 E(kin)=628.062 temperature=783.284 | | Etotal =767.555 grad(E)=86.621 E(BOND)=217.702 E(ANGL)=332.389 | | E(IMPR)=95.588 E(VDW )=20.627 E(CDIH)=34.400 E(NOE )=66.850 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1294.690 E(kin)=584.911 temperature=729.468 | | Etotal =709.779 grad(E)=82.030 E(BOND)=197.908 E(ANGL)=307.441 | | E(IMPR)=96.836 E(VDW )=27.392 E(CDIH)=31.867 E(NOE )=48.335 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972624 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1303.811 E(kin)=584.911 temperature=729.468 | | Etotal =718.900 grad(E)=82.037 E(BOND)=197.908 E(ANGL)=307.441 | | E(IMPR)=96.836 E(VDW )=36.513 E(CDIH)=31.867 E(NOE )=48.335 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1216.674 E(kin)=546.420 temperature=681.464 | | Etotal =670.254 grad(E)=81.650 E(BOND)=195.162 E(ANGL)=294.520 | | E(IMPR)=86.937 E(VDW )=26.666 E(CDIH)=23.547 E(NOE )=43.423 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973520 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1224.743 E(kin)=546.420 temperature=681.464 | | Etotal =678.324 grad(E)=81.656 E(BOND)=195.162 E(ANGL)=294.520 | | E(IMPR)=86.937 E(VDW )=34.735 E(CDIH)=23.547 E(NOE )=43.423 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1191.077 E(kin)=516.317 temperature=643.922 | | Etotal =674.760 grad(E)=77.924 E(BOND)=181.721 E(ANGL)=283.768 | | E(IMPR)=71.788 E(VDW )=41.630 E(CDIH)=23.333 E(NOE )=72.520 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990649 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1204.602 E(kin)=516.317 temperature=643.922 | | Etotal =688.285 grad(E)=77.939 E(BOND)=181.721 E(ANGL)=283.768 | | E(IMPR)=71.788 E(VDW )=55.155 E(CDIH)=23.333 E(NOE )=72.520 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1076.971 E(kin)=483.721 temperature=603.271 | | Etotal =593.250 grad(E)=76.119 E(BOND)=158.019 E(ANGL)=253.100 | | E(IMPR)=82.694 E(VDW )=39.253 E(CDIH)=31.325 E(NOE )=28.860 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00545 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1088.648 E(kin)=483.721 temperature=603.271 | | Etotal =604.927 grad(E)=76.117 E(BOND)=158.019 E(ANGL)=253.100 | | E(IMPR)=82.694 E(VDW )=50.930 E(CDIH)=31.325 E(NOE )=28.860 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1017.833 E(kin)=425.818 temperature=531.056 | | Etotal =592.015 grad(E)=72.110 E(BOND)=187.070 E(ANGL)=229.744 | | E(IMPR)=64.733 E(VDW )=30.448 E(CDIH)=26.153 E(NOE )=53.867 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965557 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1025.865 E(kin)=425.818 temperature=531.056 | | Etotal =600.047 grad(E)=72.118 E(BOND)=187.070 E(ANGL)=229.744 | | E(IMPR)=64.733 E(VDW )=38.480 E(CDIH)=26.153 E(NOE )=53.867 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=933.554 E(kin)=422.365 temperature=526.750 | | Etotal =511.190 grad(E)=68.262 E(BOND)=140.076 E(ANGL)=199.646 | | E(IMPR)=53.492 E(VDW )=35.630 E(CDIH)=38.266 E(NOE )=44.079 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05350 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=942.473 E(kin)=422.365 temperature=526.750 | | Etotal =520.108 grad(E)=68.286 E(BOND)=140.076 E(ANGL)=199.646 | | E(IMPR)=53.492 E(VDW )=44.549 E(CDIH)=38.266 E(NOE )=44.079 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=844.368 E(kin)=374.130 temperature=466.594 | | Etotal =470.239 grad(E)=64.874 E(BOND)=124.450 E(ANGL)=188.600 | | E(IMPR)=48.251 E(VDW )=34.891 E(CDIH)=29.503 E(NOE )=44.544 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03688 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=852.117 E(kin)=374.130 temperature=466.594 | | Etotal =477.987 grad(E)=64.903 E(BOND)=124.450 E(ANGL)=188.600 | | E(IMPR)=48.251 E(VDW )=42.639 E(CDIH)=29.503 E(NOE )=44.544 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=758.816 E(kin)=329.367 temperature=410.769 | | Etotal =429.449 grad(E)=61.372 E(BOND)=106.332 E(ANGL)=187.051 | | E(IMPR)=33.896 E(VDW )=22.752 E(CDIH)=18.924 E(NOE )=60.494 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02692 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=761.902 E(kin)=329.367 temperature=410.769 | | Etotal =432.535 grad(E)=61.370 E(BOND)=106.332 E(ANGL)=187.051 | | E(IMPR)=33.896 E(VDW )=25.838 E(CDIH)=18.924 E(NOE )=60.494 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=685.890 E(kin)=284.015 temperature=354.207 | | Etotal =401.875 grad(E)=57.875 E(BOND)=107.653 E(ANGL)=162.710 | | E(IMPR)=30.756 E(VDW )=28.301 E(CDIH)=27.057 E(NOE )=45.399 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01202 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=690.268 E(kin)=284.015 temperature=354.207 | | Etotal =406.253 grad(E)=57.899 E(BOND)=107.653 E(ANGL)=162.710 | | E(IMPR)=30.756 E(VDW )=32.679 E(CDIH)=27.057 E(NOE )=45.399 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=599.508 E(kin)=238.255 temperature=297.138 | | Etotal =361.253 grad(E)=55.607 E(BOND)=92.128 E(ANGL)=133.970 | | E(IMPR)=34.616 E(VDW )=21.733 E(CDIH)=24.337 E(NOE )=54.469 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990460 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=601.903 E(kin)=238.255 temperature=297.138 | | Etotal =363.648 grad(E)=55.607 E(BOND)=92.128 E(ANGL)=133.970 | | E(IMPR)=34.616 E(VDW )=24.128 E(CDIH)=24.337 E(NOE )=54.469 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=516.754 E(kin)=201.738 temperature=251.597 | | Etotal =315.016 grad(E)=49.945 E(BOND)=70.572 E(ANGL)=117.639 | | E(IMPR)=30.419 E(VDW )=15.839 E(CDIH)=26.518 E(NOE )=54.028 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00639 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=517.104 E(kin)=201.738 temperature=251.597 | | Etotal =315.366 grad(E)=49.948 E(BOND)=70.572 E(ANGL)=117.639 | | E(IMPR)=30.419 E(VDW )=16.190 E(CDIH)=26.518 E(NOE )=54.028 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=440.813 E(kin)=155.768 temperature=194.265 | | Etotal =285.045 grad(E)=46.972 E(BOND)=62.887 E(ANGL)=99.991 | | E(IMPR)=29.887 E(VDW )=16.388 E(CDIH)=28.619 E(NOE )=47.273 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971327 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=442.376 E(kin)=155.768 temperature=194.265 | | Etotal =286.608 grad(E)=46.996 E(BOND)=62.887 E(ANGL)=99.991 | | E(IMPR)=29.887 E(VDW )=17.951 E(CDIH)=28.619 E(NOE )=47.273 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=351.718 E(kin)=124.240 temperature=154.945 | | Etotal =227.478 grad(E)=41.223 E(BOND)=44.033 E(ANGL)=72.847 | | E(IMPR)=21.099 E(VDW )=11.986 E(CDIH)=23.289 E(NOE )=54.224 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03297 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=352.259 E(kin)=124.240 temperature=154.945 | | Etotal =228.019 grad(E)=41.260 E(BOND)=44.033 E(ANGL)=72.847 | | E(IMPR)=21.099 E(VDW )=12.527 E(CDIH)=23.289 E(NOE )=54.224 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=272.840 E(kin)=81.026 temperature=101.051 | | Etotal =191.814 grad(E)=34.366 E(BOND)=33.695 E(ANGL)=56.845 | | E(IMPR)=15.900 E(VDW )=6.267 E(CDIH)=27.604 E(NOE )=51.503 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01051 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =140.480 grad(E)=3.837 E(BOND)=5.683 E(ANGL)=19.367 | | E(IMPR)=4.131 E(VDW )=32.288 E(CDIH)=27.886 E(NOE )=51.125 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =134.535 grad(E)=2.184 E(BOND)=5.157 E(ANGL)=19.518 | | E(IMPR)=3.263 E(VDW )=29.155 E(CDIH)=26.865 E(NOE )=50.577 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =132.378 grad(E)=1.355 E(BOND)=4.775 E(ANGL)=19.325 | | E(IMPR)=3.009 E(VDW )=27.007 E(CDIH)=26.738 E(NOE )=51.524 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =130.939 grad(E)=1.065 E(BOND)=4.626 E(ANGL)=18.827 | | E(IMPR)=2.657 E(VDW )=26.385 E(CDIH)=27.761 E(NOE )=50.683 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =130.075 grad(E)=1.131 E(BOND)=4.806 E(ANGL)=18.554 | | E(IMPR)=2.514 E(VDW )=26.228 E(CDIH)=28.282 E(NOE )=49.691 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =129.091 grad(E)=1.191 E(BOND)=4.936 E(ANGL)=18.541 | | E(IMPR)=2.602 E(VDW )=25.725 E(CDIH)=28.394 E(NOE )=48.893 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0001 ----------------------- | Etotal =128.173 grad(E)=1.032 E(BOND)=5.010 E(ANGL)=18.700 | | E(IMPR)=2.587 E(VDW )=25.146 E(CDIH)=27.915 E(NOE )=48.815 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =127.365 grad(E)=0.933 E(BOND)=4.711 E(ANGL)=19.012 | | E(IMPR)=2.576 E(VDW )=24.837 E(CDIH)=27.611 E(NOE )=48.618 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =126.746 grad(E)=1.008 E(BOND)=4.276 E(ANGL)=18.606 | | E(IMPR)=2.481 E(VDW )=25.254 E(CDIH)=27.421 E(NOE )=48.708 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =125.824 grad(E)=0.997 E(BOND)=4.341 E(ANGL)=18.557 | | E(IMPR)=2.462 E(VDW )=24.633 E(CDIH)=26.984 E(NOE )=48.846 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =125.082 grad(E)=0.909 E(BOND)=4.156 E(ANGL)=18.412 | | E(IMPR)=2.339 E(VDW )=24.200 E(CDIH)=26.523 E(NOE )=49.454 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =124.456 grad(E)=0.816 E(BOND)=4.100 E(ANGL)=18.250 | | E(IMPR)=2.356 E(VDW )=23.903 E(CDIH)=26.139 E(NOE )=49.707 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0001 ----------------------- | Etotal =124.023 grad(E)=0.755 E(BOND)=4.504 E(ANGL)=18.108 | | E(IMPR)=2.286 E(VDW )=24.088 E(CDIH)=25.985 E(NOE )=49.054 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =123.460 grad(E)=0.908 E(BOND)=4.391 E(ANGL)=18.120 | | E(IMPR)=2.369 E(VDW )=23.913 E(CDIH)=25.529 E(NOE )=49.136 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =123.011 grad(E)=0.655 E(BOND)=4.293 E(ANGL)=18.066 | | E(IMPR)=2.361 E(VDW )=23.752 E(CDIH)=25.371 E(NOE )=49.169 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =122.652 grad(E)=0.869 E(BOND)=4.219 E(ANGL)=18.286 | | E(IMPR)=2.346 E(VDW )=23.314 E(CDIH)=25.021 E(NOE )=49.466 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =122.429 grad(E)=0.457 E(BOND)=4.157 E(ANGL)=18.320 | | E(IMPR)=2.435 E(VDW )=22.778 E(CDIH)=24.890 E(NOE )=49.849 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =122.305 grad(E)=0.468 E(BOND)=4.169 E(ANGL)=18.228 | | E(IMPR)=2.424 E(VDW )=22.728 E(CDIH)=24.952 E(NOE )=49.803 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =122.097 grad(E)=0.474 E(BOND)=4.196 E(ANGL)=17.829 | | E(IMPR)=2.384 E(VDW )=22.550 E(CDIH)=25.058 E(NOE )=50.079 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =121.879 grad(E)=0.512 E(BOND)=4.311 E(ANGL)=17.633 | | E(IMPR)=2.360 E(VDW )=22.459 E(CDIH)=25.037 E(NOE )=50.079 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =121.731 grad(E)=0.465 E(BOND)=4.296 E(ANGL)=17.462 | | E(IMPR)=2.309 E(VDW )=22.506 E(CDIH)=24.922 E(NOE )=50.236 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =121.557 grad(E)=0.482 E(BOND)=4.187 E(ANGL)=17.485 | | E(IMPR)=2.324 E(VDW )=22.287 E(CDIH)=24.894 E(NOE )=50.381 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =121.364 grad(E)=0.594 E(BOND)=4.144 E(ANGL)=17.754 | | E(IMPR)=2.320 E(VDW )=21.913 E(CDIH)=24.806 E(NOE )=50.428 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =121.008 grad(E)=0.669 E(BOND)=4.116 E(ANGL)=18.037 | | E(IMPR)=2.282 E(VDW )=21.587 E(CDIH)=24.757 E(NOE )=50.229 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =120.635 grad(E)=0.726 E(BOND)=4.100 E(ANGL)=18.009 | | E(IMPR)=2.308 E(VDW )=21.395 E(CDIH)=24.923 E(NOE )=49.900 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =120.322 grad(E)=0.454 E(BOND)=4.065 E(ANGL)=17.728 | | E(IMPR)=2.333 E(VDW )=21.295 E(CDIH)=24.785 E(NOE )=50.115 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =120.151 grad(E)=0.442 E(BOND)=4.155 E(ANGL)=17.611 | | E(IMPR)=2.311 E(VDW )=21.253 E(CDIH)=24.753 E(NOE )=50.068 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =119.996 grad(E)=0.309 E(BOND)=4.265 E(ANGL)=17.550 | | E(IMPR)=2.266 E(VDW )=21.150 E(CDIH)=24.663 E(NOE )=50.101 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =119.859 grad(E)=0.323 E(BOND)=4.243 E(ANGL)=17.496 | | E(IMPR)=2.271 E(VDW )=21.097 E(CDIH)=24.477 E(NOE )=50.275 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =119.676 grad(E)=0.464 E(BOND)=4.212 E(ANGL)=17.677 | | E(IMPR)=2.279 E(VDW )=21.068 E(CDIH)=24.429 E(NOE )=50.011 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =119.514 grad(E)=0.404 E(BOND)=4.081 E(ANGL)=17.673 | | E(IMPR)=2.287 E(VDW )=21.098 E(CDIH)=24.267 E(NOE )=50.109 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =119.407 grad(E)=0.406 E(BOND)=4.049 E(ANGL)=17.653 | | E(IMPR)=2.276 E(VDW )=21.067 E(CDIH)=24.016 E(NOE )=50.345 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =119.327 grad(E)=0.233 E(BOND)=4.077 E(ANGL)=17.576 | | E(IMPR)=2.264 E(VDW )=21.152 E(CDIH)=24.057 E(NOE )=50.201 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =119.276 grad(E)=0.171 E(BOND)=4.099 E(ANGL)=17.597 | | E(IMPR)=2.274 E(VDW )=20.985 E(CDIH)=24.152 E(NOE )=50.169 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =119.219 grad(E)=0.300 E(BOND)=4.121 E(ANGL)=17.515 | | E(IMPR)=2.268 E(VDW )=20.914 E(CDIH)=24.300 E(NOE )=50.100 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =119.121 grad(E)=0.359 E(BOND)=4.108 E(ANGL)=17.579 | | E(IMPR)=2.283 E(VDW )=20.831 E(CDIH)=24.489 E(NOE )=49.830 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =119.022 grad(E)=0.364 E(BOND)=3.984 E(ANGL)=17.564 | | E(IMPR)=2.305 E(VDW )=20.732 E(CDIH)=24.613 E(NOE )=49.823 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =118.890 grad(E)=0.353 E(BOND)=3.936 E(ANGL)=17.628 | | E(IMPR)=2.299 E(VDW )=20.684 E(CDIH)=24.448 E(NOE )=49.895 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =118.731 grad(E)=0.398 E(BOND)=3.937 E(ANGL)=17.874 | | E(IMPR)=2.312 E(VDW )=20.516 E(CDIH)=24.389 E(NOE )=49.702 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =118.619 grad(E)=0.358 E(BOND)=3.954 E(ANGL)=17.994 | | E(IMPR)=2.363 E(VDW )=20.406 E(CDIH)=24.416 E(NOE )=49.485 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.892 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.892 E(NOE)= 32.109 NOEPRI: RMS diff. = 0.073, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.073, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.734431E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -49.828 Energy= 0.032 C= 1.000 Equil= -70.065 Delta= -10.237 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 166.130 Energy= 0.023 C= 1.000 Equil= 147.356 Delta= -8.774 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.694 Energy= 0.060 C= 1.000 Equil= -31.762 Delta= -14.068 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 4.086 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 4.08637 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.381276E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.488 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.488051 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.329 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.329380 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_16.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_16.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 17.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 595213704. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.12344 -0.29284 0.21478 ang. mom. [amu A/ps] : -7821.51392 -21452.46150-136158.08626 kin. ener. [Kcal/mol] : 4.72937 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1559.411 E(kin)=779.883 temperature=972.627 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1964.952 E(kin)=840.455 temperature=1048.168 | | Etotal =1124.497 grad(E)=58.067 E(BOND)=248.783 E(ANGL)=332.065 | | E(IMPR)=87.496 E(VDW )=10.994 E(CDIH)=132.630 E(NOE )=312.530 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1820.631 E(kin)=798.984 temperature=996.449 | | Etotal =1021.647 grad(E)=60.388 E(BOND)=200.974 E(ANGL)=369.090 | | E(IMPR)=102.293 E(VDW )=14.308 E(CDIH)=99.676 E(NOE )=235.305 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1799.344 E(kin)=803.117 temperature=1001.603 | | Etotal =996.226 grad(E)=58.027 E(BOND)=226.358 E(ANGL)=344.538 | | E(IMPR)=107.508 E(VDW )=15.717 E(CDIH)=85.572 E(NOE )=216.532 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1733.640 E(kin)=809.747 temperature=1009.871 | | Etotal =923.893 grad(E)=59.781 E(BOND)=222.492 E(ANGL)=319.602 | | E(IMPR)=73.551 E(VDW )=15.392 E(CDIH)=83.172 E(NOE )=209.685 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1674.965 E(kin)=823.399 temperature=1026.897 | | Etotal =851.567 grad(E)=55.224 E(BOND)=180.123 E(ANGL)=279.692 | | E(IMPR)=83.143 E(VDW )=14.867 E(CDIH)=84.082 E(NOE )=209.660 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1698.383 E(kin)=815.700 temperature=1017.296 | | Etotal =882.684 grad(E)=55.357 E(BOND)=186.513 E(ANGL)=364.617 | | E(IMPR)=82.613 E(VDW )=17.324 E(CDIH)=77.997 E(NOE )=153.620 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1678.921 E(kin)=838.618 temperature=1045.878 | | Etotal =840.303 grad(E)=54.425 E(BOND)=193.057 E(ANGL)=314.398 | | E(IMPR)=87.933 E(VDW )=16.595 E(CDIH)=83.923 E(NOE )=144.397 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1626.516 E(kin)=794.745 temperature=991.162 | | Etotal =831.770 grad(E)=55.916 E(BOND)=193.315 E(ANGL)=337.030 | | E(IMPR)=87.757 E(VDW )=17.416 E(CDIH)=73.033 E(NOE )=123.219 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1655.520 E(kin)=842.061 temperature=1050.171 | | Etotal =813.460 grad(E)=56.091 E(BOND)=200.582 E(ANGL)=373.324 | | E(IMPR)=90.445 E(VDW )=19.899 E(CDIH)=78.242 E(NOE )=50.968 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1521.885 E(kin)=822.843 temperature=1026.205 | | Etotal =699.042 grad(E)=55.945 E(BOND)=172.363 E(ANGL)=298.427 | | E(IMPR)=83.442 E(VDW )=19.376 E(CDIH)=86.162 E(NOE )=39.273 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1487.921 E(kin)=801.787 temperature=999.945 | | Etotal =686.134 grad(E)=52.052 E(BOND)=166.961 E(ANGL)=295.570 | | E(IMPR)=79.726 E(VDW )=22.779 E(CDIH)=73.942 E(NOE )=47.157 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1522.131 E(kin)=806.470 temperature=1005.785 | | Etotal =715.661 grad(E)=51.316 E(BOND)=182.330 E(ANGL)=310.550 | | E(IMPR)=84.094 E(VDW )=25.201 E(CDIH)=74.686 E(NOE )=38.800 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1509.242 E(kin)=801.996 temperature=1000.205 | | Etotal =707.246 grad(E)=53.981 E(BOND)=193.810 E(ANGL)=308.627 | | E(IMPR)=75.289 E(VDW )=24.244 E(CDIH)=74.526 E(NOE )=30.750 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1541.917 E(kin)=806.913 temperature=1006.337 | | Etotal =735.004 grad(E)=52.836 E(BOND)=184.488 E(ANGL)=333.103 | | E(IMPR)=67.480 E(VDW )=20.529 E(CDIH)=85.692 E(NOE )=43.711 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1506.880 E(kin)=793.164 temperature=989.190 | | Etotal =713.717 grad(E)=53.947 E(BOND)=177.700 E(ANGL)=346.486 | | E(IMPR)=52.972 E(VDW )=16.042 E(CDIH)=76.921 E(NOE )=43.595 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1513.694 E(kin)=805.631 temperature=1004.739 | | Etotal =708.062 grad(E)=53.447 E(BOND)=183.767 E(ANGL)=290.964 | | E(IMPR)=73.135 E(VDW )=15.059 E(CDIH)=87.783 E(NOE )=57.355 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1502.939 E(kin)=796.770 temperature=993.687 | | Etotal =706.169 grad(E)=53.465 E(BOND)=179.012 E(ANGL)=311.426 | | E(IMPR)=65.777 E(VDW )=16.634 E(CDIH)=96.008 E(NOE )=37.312 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1549.038 E(kin)=777.183 temperature=969.260 | | Etotal =771.855 grad(E)=54.958 E(BOND)=200.171 E(ANGL)=338.723 | | E(IMPR)=80.983 E(VDW )=18.489 E(CDIH)=84.372 E(NOE )=49.117 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1589.496 E(kin)=776.127 temperature=967.942 | | Etotal =813.369 grad(E)=53.917 E(BOND)=183.367 E(ANGL)=365.844 | | E(IMPR)=112.197 E(VDW )=26.479 E(CDIH)=62.315 E(NOE )=63.167 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1650.064 E(kin)=773.541 temperature=964.717 | | Etotal =876.523 grad(E)=57.413 E(BOND)=247.001 E(ANGL)=392.927 | | E(IMPR)=103.442 E(VDW )=27.306 E(CDIH)=62.000 E(NOE )=43.847 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1545.401 E(kin)=788.761 temperature=983.699 | | Etotal =756.641 grad(E)=56.023 E(BOND)=204.829 E(ANGL)=329.573 | | E(IMPR)=78.924 E(VDW )=21.382 E(CDIH)=70.623 E(NOE )=51.310 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1494.313 E(kin)=796.756 temperature=993.670 | | Etotal =697.557 grad(E)=54.735 E(BOND)=199.084 E(ANGL)=301.574 | | E(IMPR)=86.544 E(VDW )=17.117 E(CDIH)=66.220 E(NOE )=27.018 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1448.735 E(kin)=835.428 temperature=1041.900 | | Etotal =613.306 grad(E)=51.064 E(BOND)=171.097 E(ANGL)=263.489 | | E(IMPR)=67.974 E(VDW )=17.706 E(CDIH)=69.965 E(NOE )=23.075 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1429.449 E(kin)=814.040 temperature=1015.225 | | Etotal =615.409 grad(E)=52.438 E(BOND)=166.273 E(ANGL)=297.540 | | E(IMPR)=52.320 E(VDW )=17.247 E(CDIH)=65.722 E(NOE )=16.307 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1512.065 E(kin)=799.801 temperature=997.468 | | Etotal =712.264 grad(E)=52.423 E(BOND)=179.585 E(ANGL)=315.628 | | E(IMPR)=89.288 E(VDW )=18.373 E(CDIH)=76.742 E(NOE )=32.649 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1510.317 E(kin)=820.357 temperature=1023.104 | | Etotal =689.960 grad(E)=54.043 E(BOND)=212.846 E(ANGL)=293.620 | | E(IMPR)=63.314 E(VDW )=16.486 E(CDIH)=76.730 E(NOE )=26.964 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1456.788 E(kin)=770.297 temperature=960.672 | | Etotal =686.491 grad(E)=55.566 E(BOND)=178.361 E(ANGL)=315.982 | | E(IMPR)=82.778 E(VDW )=16.299 E(CDIH)=71.215 E(NOE )=21.857 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1498.416 E(kin)=799.500 temperature=997.092 | | Etotal =698.916 grad(E)=54.963 E(BOND)=196.669 E(ANGL)=316.613 | | E(IMPR)=74.043 E(VDW )=22.092 E(CDIH)=69.834 E(NOE )=19.664 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1585.659 E(kin)=827.986 temperature=1032.619 | | Etotal =757.673 grad(E)=53.172 E(BOND)=198.799 E(ANGL)=339.264 | | E(IMPR)=65.042 E(VDW )=28.459 E(CDIH)=100.300 E(NOE )=25.809 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1629.691 E(kin)=816.906 temperature=1018.800 | | Etotal =812.785 grad(E)=58.093 E(BOND)=203.448 E(ANGL)=378.490 | | E(IMPR)=76.365 E(VDW )=30.605 E(CDIH)=96.384 E(NOE )=27.493 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1609.448 E(kin)=781.992 temperature=975.257 | | Etotal =827.456 grad(E)=57.506 E(BOND)=222.629 E(ANGL)=332.864 | | E(IMPR)=101.042 E(VDW )=31.640 E(CDIH)=84.953 E(NOE )=54.329 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1666.243 E(kin)=816.499 temperature=1018.292 | | Etotal =849.744 grad(E)=55.821 E(BOND)=220.405 E(ANGL)=404.196 | | E(IMPR)=88.274 E(VDW )=33.037 E(CDIH)=75.275 E(NOE )=28.557 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1626.874 E(kin)=786.568 temperature=980.965 | | Etotal =840.306 grad(E)=59.233 E(BOND)=231.495 E(ANGL)=362.606 | | E(IMPR)=100.860 E(VDW )=32.908 E(CDIH)=79.679 E(NOE )=32.759 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1543.140 E(kin)=831.984 temperature=1037.605 | | Etotal =711.155 grad(E)=56.924 E(BOND)=194.336 E(ANGL)=296.844 | | E(IMPR)=78.852 E(VDW )=31.612 E(CDIH)=75.452 E(NOE )=34.060 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1531.085 E(kin)=798.663 temperature=996.049 | | Etotal =732.421 grad(E)=56.642 E(BOND)=180.080 E(ANGL)=337.984 | | E(IMPR)=89.394 E(VDW )=30.735 E(CDIH)=62.683 E(NOE )=31.546 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1615.561 E(kin)=768.230 temperature=958.094 | | Etotal =847.331 grad(E)=58.165 E(BOND)=238.072 E(ANGL)=372.716 | | E(IMPR)=104.285 E(VDW )=31.555 E(CDIH)=75.044 E(NOE )=25.658 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1580.900 E(kin)=779.652 temperature=972.339 | | Etotal =801.248 grad(E)=57.718 E(BOND)=212.266 E(ANGL)=373.412 | | E(IMPR)=77.928 E(VDW )=30.969 E(CDIH)=73.644 E(NOE )=33.030 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1554.582 E(kin)=840.810 temperature=1048.611 | | Etotal =713.773 grad(E)=55.526 E(BOND)=178.605 E(ANGL)=327.932 | | E(IMPR)=74.047 E(VDW )=31.675 E(CDIH)=73.632 E(NOE )=27.881 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1537.141 E(kin)=786.869 temperature=981.340 | | Etotal =750.272 grad(E)=57.182 E(BOND)=199.317 E(ANGL)=352.608 | | E(IMPR)=84.015 E(VDW )=33.972 E(CDIH)=63.292 E(NOE )=17.068 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1570.828 E(kin)=810.414 temperature=1010.703 | | Etotal =760.414 grad(E)=56.478 E(BOND)=193.686 E(ANGL)=340.740 | | E(IMPR)=111.644 E(VDW )=39.266 E(CDIH)=49.258 E(NOE )=25.821 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1576.903 E(kin)=757.333 temperature=944.504 | | Etotal =819.570 grad(E)=59.096 E(BOND)=217.154 E(ANGL)=364.619 | | E(IMPR)=102.834 E(VDW )=46.038 E(CDIH)=53.159 E(NOE )=35.765 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1597.345 E(kin)=804.101 temperature=1002.830 | | Etotal =793.244 grad(E)=58.100 E(BOND)=200.079 E(ANGL)=360.533 | | E(IMPR)=111.781 E(VDW )=44.362 E(CDIH)=50.339 E(NOE )=26.150 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1583.879 E(kin)=809.458 temperature=1009.512 | | Etotal =774.421 grad(E)=56.734 E(BOND)=213.129 E(ANGL)=344.930 | | E(IMPR)=99.707 E(VDW )=42.152 E(CDIH)=51.813 E(NOE )=22.690 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1569.318 E(kin)=820.508 temperature=1023.292 | | Etotal =748.811 grad(E)=55.702 E(BOND)=205.474 E(ANGL)=349.364 | | E(IMPR)=65.671 E(VDW )=41.843 E(CDIH)=50.471 E(NOE )=35.988 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1554.349 E(kin)=769.960 temperature=960.251 | | Etotal =784.389 grad(E)=56.825 E(BOND)=212.691 E(ANGL)=369.815 | | E(IMPR)=96.958 E(VDW )=38.183 E(CDIH)=43.610 E(NOE )=23.132 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1611.518 E(kin)=814.625 temperature=1015.955 | | Etotal =796.894 grad(E)=58.683 E(BOND)=227.666 E(ANGL)=370.964 | | E(IMPR)=102.001 E(VDW )=40.452 E(CDIH)=41.208 E(NOE )=14.603 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1574.895 E(kin)=813.525 temperature=1014.583 | | Etotal =761.370 grad(E)=55.911 E(BOND)=212.380 E(ANGL)=327.851 | | E(IMPR)=97.975 E(VDW )=41.985 E(CDIH)=43.744 E(NOE )=37.435 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1565.366 E(kin)=808.258 temperature=1008.015 | | Etotal =757.108 grad(E)=57.398 E(BOND)=221.541 E(ANGL)=334.627 | | E(IMPR)=93.729 E(VDW )=40.739 E(CDIH)=50.366 E(NOE )=16.106 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1557.246 E(kin)=776.863 temperature=968.861 | | Etotal =780.383 grad(E)=59.017 E(BOND)=233.159 E(ANGL)=345.985 | | E(IMPR)=101.807 E(VDW )=46.779 E(CDIH)=44.017 E(NOE )=8.635 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1602.546 E(kin)=796.816 temperature=993.745 | | Etotal =805.730 grad(E)=58.058 E(BOND)=209.346 E(ANGL)=363.688 | | E(IMPR)=105.497 E(VDW )=45.774 E(CDIH)=44.547 E(NOE )=36.879 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1614.944 E(kin)=831.236 temperature=1036.672 | | Etotal =783.708 grad(E)=57.052 E(BOND)=232.377 E(ANGL)=334.502 | | E(IMPR)=89.838 E(VDW )=49.416 E(CDIH)=48.383 E(NOE )=29.192 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1597.046 E(kin)=822.345 temperature=1025.584 | | Etotal =774.701 grad(E)=57.465 E(BOND)=224.110 E(ANGL)=338.704 | | E(IMPR)=92.330 E(VDW )=48.465 E(CDIH)=57.937 E(NOE )=13.155 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1632.551 E(kin)=817.526 temperature=1019.573 | | Etotal =815.026 grad(E)=57.571 E(BOND)=247.123 E(ANGL)=358.197 | | E(IMPR)=86.808 E(VDW )=51.884 E(CDIH)=53.772 E(NOE )=17.242 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1583.931 E(kin)=778.235 temperature=970.572 | | Etotal =805.696 grad(E)=59.342 E(BOND)=244.026 E(ANGL)=337.126 | | E(IMPR)=92.119 E(VDW )=56.339 E(CDIH)=48.664 E(NOE )=27.422 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1584.668 E(kin)=819.626 temperature=1022.193 | | Etotal =765.042 grad(E)=56.836 E(BOND)=196.074 E(ANGL)=357.369 | | E(IMPR)=87.292 E(VDW )=54.208 E(CDIH)=43.934 E(NOE )=26.164 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1642.095 E(kin)=797.415 temperature=994.492 | | Etotal =844.679 grad(E)=60.619 E(BOND)=238.695 E(ANGL)=393.033 | | E(IMPR)=67.784 E(VDW )=52.777 E(CDIH)=51.519 E(NOE )=40.871 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1596.568 E(kin)=823.118 temperature=1026.548 | | Etotal =773.450 grad(E)=57.921 E(BOND)=217.459 E(ANGL)=341.362 | | E(IMPR)=73.107 E(VDW )=50.646 E(CDIH)=65.340 E(NOE )=25.536 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1608.924 E(kin)=803.886 temperature=1002.562 | | Etotal =805.038 grad(E)=58.990 E(BOND)=246.596 E(ANGL)=349.451 | | E(IMPR)=89.244 E(VDW )=47.330 E(CDIH)=55.899 E(NOE )=16.516 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1623.128 E(kin)=791.843 temperature=987.543 | | Etotal =831.285 grad(E)=61.158 E(BOND)=218.085 E(ANGL)=404.607 | | E(IMPR)=77.989 E(VDW )=43.747 E(CDIH)=70.485 E(NOE )=16.371 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1572.910 E(kin)=823.986 temperature=1027.630 | | Etotal =748.924 grad(E)=55.608 E(BOND)=212.611 E(ANGL)=329.698 | | E(IMPR)=83.986 E(VDW )=42.078 E(CDIH)=60.317 E(NOE )=20.233 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1582.516 E(kin)=827.394 temperature=1031.881 | | Etotal =755.121 grad(E)=57.237 E(BOND)=231.681 E(ANGL)=321.009 | | E(IMPR)=90.626 E(VDW )=39.713 E(CDIH)=49.189 E(NOE )=22.904 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1619.268 E(kin)=827.128 temperature=1031.548 | | Etotal =792.140 grad(E)=58.132 E(BOND)=223.992 E(ANGL)=366.622 | | E(IMPR)=73.417 E(VDW )=37.200 E(CDIH)=54.251 E(NOE )=36.658 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1562.085 E(kin)=795.675 temperature=992.322 | | Etotal =766.410 grad(E)=59.429 E(BOND)=241.120 E(ANGL)=334.943 | | E(IMPR)=74.100 E(VDW )=36.723 E(CDIH)=46.478 E(NOE )=33.046 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1596.731 E(kin)=799.199 temperature=996.717 | | Etotal =797.532 grad(E)=59.818 E(BOND)=251.025 E(ANGL)=329.956 | | E(IMPR)=73.534 E(VDW )=38.584 E(CDIH)=60.699 E(NOE )=43.733 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1588.521 E(kin)=789.960 temperature=985.194 | | Etotal =798.561 grad(E)=59.883 E(BOND)=234.000 E(ANGL)=366.491 | | E(IMPR)=83.019 E(VDW )=35.672 E(CDIH)=55.001 E(NOE )=24.377 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1536.392 E(kin)=776.888 temperature=968.892 | | Etotal =759.503 grad(E)=60.494 E(BOND)=242.718 E(ANGL)=366.681 | | E(IMPR)=53.939 E(VDW )=31.789 E(CDIH)=40.914 E(NOE )=23.462 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1496.724 E(kin)=800.728 temperature=998.624 | | Etotal =695.996 grad(E)=59.012 E(BOND)=224.045 E(ANGL)=318.097 | | E(IMPR)=61.618 E(VDW )=28.178 E(CDIH)=44.120 E(NOE )=19.939 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1564.347 E(kin)=773.020 temperature=964.068 | | Etotal =791.326 grad(E)=56.916 E(BOND)=215.570 E(ANGL)=359.996 | | E(IMPR)=108.487 E(VDW )=27.768 E(CDIH)=53.524 E(NOE )=25.982 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1588.221 E(kin)=842.597 temperature=1050.840 | | Etotal =745.624 grad(E)=55.909 E(BOND)=200.638 E(ANGL)=365.621 | | E(IMPR)=71.189 E(VDW )=27.569 E(CDIH)=51.912 E(NOE )=28.695 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1620.083 E(kin)=797.990 temperature=995.209 | | Etotal =822.093 grad(E)=59.508 E(BOND)=237.971 E(ANGL)=358.318 | | E(IMPR)=86.002 E(VDW )=28.750 E(CDIH)=69.874 E(NOE )=41.177 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1598.650 E(kin)=813.015 temperature=1013.947 | | Etotal =785.636 grad(E)=60.806 E(BOND)=233.571 E(ANGL)=343.673 | | E(IMPR)=82.446 E(VDW )=30.283 E(CDIH)=64.291 E(NOE )=31.372 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1591.017 E(kin)=813.190 temperature=1014.165 | | Etotal =777.827 grad(E)=57.387 E(BOND)=228.892 E(ANGL)=355.949 | | E(IMPR)=94.034 E(VDW )=34.226 E(CDIH)=50.606 E(NOE )=14.119 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1602.378 E(kin)=817.664 temperature=1019.746 | | Etotal =784.713 grad(E)=57.267 E(BOND)=220.476 E(ANGL)=380.643 | | E(IMPR)=78.492 E(VDW )=33.361 E(CDIH)=50.240 E(NOE )=21.500 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1590.318 E(kin)=800.692 temperature=998.579 | | Etotal =789.626 grad(E)=60.208 E(BOND)=231.297 E(ANGL)=360.262 | | E(IMPR)=85.301 E(VDW )=29.853 E(CDIH)=55.856 E(NOE )=27.057 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1598.819 E(kin)=798.308 temperature=995.606 | | Etotal =800.510 grad(E)=59.256 E(BOND)=231.711 E(ANGL)=370.195 | | E(IMPR)=86.285 E(VDW )=29.408 E(CDIH)=58.925 E(NOE )=23.986 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1607.039 E(kin)=796.369 temperature=993.188 | | Etotal =810.670 grad(E)=61.043 E(BOND)=261.746 E(ANGL)=366.167 | | E(IMPR)=86.368 E(VDW )=30.636 E(CDIH)=48.506 E(NOE )=17.246 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1608.087 E(kin)=804.274 temperature=1003.047 | | Etotal =803.812 grad(E)=61.245 E(BOND)=258.077 E(ANGL)=333.820 | | E(IMPR)=99.623 E(VDW )=28.408 E(CDIH)=58.285 E(NOE )=25.599 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1601.216 E(kin)=796.512 temperature=993.366 | | Etotal =804.704 grad(E)=61.065 E(BOND)=222.570 E(ANGL)=407.069 | | E(IMPR)=68.296 E(VDW )=25.634 E(CDIH)=63.733 E(NOE )=17.402 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1592.491 E(kin)=814.890 temperature=1016.285 | | Etotal =777.601 grad(E)=59.842 E(BOND)=220.239 E(ANGL)=345.830 | | E(IMPR)=81.778 E(VDW )=27.323 E(CDIH)=72.247 E(NOE )=30.184 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1654.548 E(kin)=824.962 temperature=1028.847 | | Etotal =829.586 grad(E)=60.936 E(BOND)=249.697 E(ANGL)=369.858 | | E(IMPR)=84.498 E(VDW )=27.760 E(CDIH)=83.762 E(NOE )=14.011 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1630.384 E(kin)=824.674 temperature=1028.488 | | Etotal =805.709 grad(E)=58.856 E(BOND)=217.660 E(ANGL)=400.901 | | E(IMPR)=58.698 E(VDW )=24.943 E(CDIH)=78.350 E(NOE )=25.157 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1592.559 E(kin)=812.681 temperature=1013.531 | | Etotal =779.878 grad(E)=60.083 E(BOND)=239.958 E(ANGL)=365.124 | | E(IMPR)=64.130 E(VDW )=22.355 E(CDIH)=65.881 E(NOE )=22.430 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1576.762 E(kin)=756.347 temperature=943.274 | | Etotal =820.415 grad(E)=61.554 E(BOND)=268.739 E(ANGL)=370.146 | | E(IMPR)=70.137 E(VDW )=20.188 E(CDIH)=61.769 E(NOE )=29.436 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1613.123 E(kin)=848.948 temperature=1058.761 | | Etotal =764.175 grad(E)=60.863 E(BOND)=224.169 E(ANGL)=346.698 | | E(IMPR)=94.426 E(VDW )=18.956 E(CDIH)=60.056 E(NOE )=19.870 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1596.280 E(kin)=802.782 temperature=1001.186 | | Etotal =793.498 grad(E)=59.588 E(BOND)=229.364 E(ANGL)=380.621 | | E(IMPR)=76.446 E(VDW )=17.789 E(CDIH)=61.073 E(NOE )=28.205 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1601.382 E(kin)=814.090 temperature=1015.288 | | Etotal =787.292 grad(E)=59.140 E(BOND)=220.797 E(ANGL)=388.393 | | E(IMPR)=81.312 E(VDW )=17.328 E(CDIH)=59.497 E(NOE )=19.964 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1574.456 E(kin)=847.037 temperature=1056.377 | | Etotal =727.420 grad(E)=57.587 E(BOND)=217.024 E(ANGL)=351.535 | | E(IMPR)=67.611 E(VDW )=15.819 E(CDIH)=54.237 E(NOE )=21.194 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1592.983 E(kin)=740.453 temperature=923.452 | | Etotal =852.530 grad(E)=63.310 E(BOND)=247.722 E(ANGL)=413.040 | | E(IMPR)=102.578 E(VDW )=15.536 E(CDIH)=54.679 E(NOE )=18.975 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1618.762 E(kin)=812.118 temperature=1012.829 | | Etotal =806.644 grad(E)=59.337 E(BOND)=232.279 E(ANGL)=359.192 | | E(IMPR)=117.368 E(VDW )=17.228 E(CDIH)=54.017 E(NOE )=26.559 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1612.874 E(kin)=824.724 temperature=1028.550 | | Etotal =788.150 grad(E)=62.148 E(BOND)=258.823 E(ANGL)=362.731 | | E(IMPR)=85.555 E(VDW )=17.123 E(CDIH)=43.192 E(NOE )=20.726 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1589.892 E(kin)=828.903 temperature=1033.761 | | Etotal =760.989 grad(E)=59.517 E(BOND)=217.473 E(ANGL)=380.293 | | E(IMPR)=70.843 E(VDW )=17.374 E(CDIH)=55.079 E(NOE )=19.928 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1616.945 E(kin)=807.025 temperature=1006.477 | | Etotal =809.920 grad(E)=63.178 E(BOND)=230.602 E(ANGL)=383.160 | | E(IMPR)=81.555 E(VDW )=17.887 E(CDIH)=65.399 E(NOE )=31.317 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1601.216 E(kin)=817.709 temperature=1019.802 | | Etotal =783.507 grad(E)=62.030 E(BOND)=244.559 E(ANGL)=358.833 | | E(IMPR)=80.669 E(VDW )=17.840 E(CDIH)=65.021 E(NOE )=16.585 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1618.912 E(kin)=777.416 temperature=969.550 | | Etotal =841.496 grad(E)=63.358 E(BOND)=268.149 E(ANGL)=392.869 | | E(IMPR)=84.170 E(VDW )=17.279 E(CDIH)=55.663 E(NOE )=23.367 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1635.904 E(kin)=825.306 temperature=1029.276 | | Etotal =810.598 grad(E)=61.995 E(BOND)=232.364 E(ANGL)=375.855 | | E(IMPR)=107.933 E(VDW )=16.683 E(CDIH)=51.164 E(NOE )=26.598 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1595.903 E(kin)=853.503 temperature=1064.442 | | Etotal =742.400 grad(E)=59.363 E(BOND)=225.905 E(ANGL)=331.462 | | E(IMPR)=101.358 E(VDW )=15.739 E(CDIH)=50.347 E(NOE )=17.588 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1592.420 E(kin)=802.002 temperature=1000.213 | | Etotal =790.417 grad(E)=61.458 E(BOND)=241.920 E(ANGL)=389.523 | | E(IMPR)=85.115 E(VDW )=13.534 E(CDIH)=44.364 E(NOE )=15.961 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1574.947 E(kin)=761.735 temperature=949.994 | | Etotal =813.212 grad(E)=61.651 E(BOND)=257.213 E(ANGL)=384.003 | | E(IMPR)=91.419 E(VDW )=14.957 E(CDIH)=48.634 E(NOE )=16.984 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1611.415 E(kin)=787.907 temperature=982.634 | | Etotal =823.508 grad(E)=62.508 E(BOND)=250.703 E(ANGL)=388.268 | | E(IMPR)=89.083 E(VDW )=16.163 E(CDIH)=48.949 E(NOE )=30.341 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1608.920 E(kin)=793.021 temperature=989.012 | | Etotal =815.899 grad(E)=61.495 E(BOND)=234.241 E(ANGL)=404.322 | | E(IMPR)=91.076 E(VDW )=15.988 E(CDIH)=44.944 E(NOE )=25.329 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1595.254 E(kin)=793.750 temperature=989.921 | | Etotal =801.504 grad(E)=63.154 E(BOND)=235.690 E(ANGL)=395.998 | | E(IMPR)=81.139 E(VDW )=16.794 E(CDIH)=43.354 E(NOE )=28.528 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1588.414 E(kin)=806.292 temperature=1005.563 | | Etotal =782.122 grad(E)=60.281 E(BOND)=237.794 E(ANGL)=359.502 | | E(IMPR)=90.848 E(VDW )=15.995 E(CDIH)=51.704 E(NOE )=26.279 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1590.475 E(kin)=752.331 temperature=938.265 | | Etotal =838.145 grad(E)=62.279 E(BOND)=265.019 E(ANGL)=389.322 | | E(IMPR)=99.513 E(VDW )=17.593 E(CDIH)=56.669 E(NOE )=10.027 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1621.625 E(kin)=853.299 temperature=1064.187 | | Etotal =768.327 grad(E)=56.584 E(BOND)=220.170 E(ANGL)=369.851 | | E(IMPR)=82.198 E(VDW )=17.367 E(CDIH)=62.880 E(NOE )=15.860 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1595.227 E(kin)=822.602 temperature=1025.903 | | Etotal =772.625 grad(E)=60.283 E(BOND)=252.862 E(ANGL)=340.787 | | E(IMPR)=85.603 E(VDW )=16.978 E(CDIH)=61.415 E(NOE )=14.981 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1596.342 E(kin)=797.039 temperature=994.023 | | Etotal =799.303 grad(E)=62.300 E(BOND)=241.290 E(ANGL)=348.928 | | E(IMPR)=87.766 E(VDW )=15.635 E(CDIH)=70.501 E(NOE )=35.184 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1603.758 E(kin)=808.913 temperature=1008.832 | | Etotal =794.845 grad(E)=60.161 E(BOND)=261.700 E(ANGL)=345.391 | | E(IMPR)=85.817 E(VDW )=14.443 E(CDIH)=61.007 E(NOE )=26.487 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1592.335 E(kin)=818.254 temperature=1020.481 | | Etotal =774.081 grad(E)=60.815 E(BOND)=249.284 E(ANGL)=365.793 | | E(IMPR)=64.138 E(VDW )=15.803 E(CDIH)=68.839 E(NOE )=10.225 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1623.196 E(kin)=780.900 temperature=973.895 | | Etotal =842.296 grad(E)=63.066 E(BOND)=268.382 E(ANGL)=371.984 | | E(IMPR)=103.254 E(VDW )=16.881 E(CDIH)=67.853 E(NOE )=13.942 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1638.096 E(kin)=816.751 temperature=1018.606 | | Etotal =821.346 grad(E)=60.002 E(BOND)=238.419 E(ANGL)=379.234 | | E(IMPR)=95.123 E(VDW )=16.504 E(CDIH)=65.565 E(NOE )=26.500 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1625.480 E(kin)=796.715 temperature=993.618 | | Etotal =828.765 grad(E)=59.076 E(BOND)=249.432 E(ANGL)=398.791 | | E(IMPR)=70.215 E(VDW )=17.327 E(CDIH)=63.400 E(NOE )=29.601 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1598.888 E(kin)=782.011 temperature=975.281 | | Etotal =816.877 grad(E)=61.610 E(BOND)=234.003 E(ANGL)=398.217 | | E(IMPR)=89.987 E(VDW )=17.753 E(CDIH)=52.500 E(NOE )=24.417 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1606.068 E(kin)=798.052 temperature=995.286 | | Etotal =808.016 grad(E)=61.790 E(BOND)=249.463 E(ANGL)=368.219 | | E(IMPR)=88.627 E(VDW )=19.649 E(CDIH)=55.155 E(NOE )=26.905 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1617.361 E(kin)=821.263 temperature=1024.233 | | Etotal =796.098 grad(E)=59.371 E(BOND)=250.046 E(ANGL)=352.161 | | E(IMPR)=87.238 E(VDW )=19.481 E(CDIH)=61.436 E(NOE )=25.735 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1637.742 E(kin)=805.749 temperature=1004.885 | | Etotal =831.993 grad(E)=62.878 E(BOND)=272.195 E(ANGL)=372.683 | | E(IMPR)=86.877 E(VDW )=21.363 E(CDIH)=59.741 E(NOE )=19.135 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1630.586 E(kin)=764.511 temperature=953.456 | | Etotal =866.075 grad(E)=61.208 E(BOND)=275.888 E(ANGL)=409.487 | | E(IMPR)=86.807 E(VDW )=22.155 E(CDIH)=59.426 E(NOE )=12.313 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1622.491 E(kin)=830.656 temperature=1035.948 | | Etotal =791.835 grad(E)=59.824 E(BOND)=234.628 E(ANGL)=381.461 | | E(IMPR)=72.127 E(VDW )=22.745 E(CDIH)=62.703 E(NOE )=18.171 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1604.374 E(kin)=828.972 temperature=1033.848 | | Etotal =775.402 grad(E)=62.642 E(BOND)=248.274 E(ANGL)=374.202 | | E(IMPR)=68.243 E(VDW )=23.869 E(CDIH)=51.186 E(NOE )=9.628 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1647.078 E(kin)=813.789 temperature=1014.913 | | Etotal =833.289 grad(E)=60.321 E(BOND)=258.484 E(ANGL)=383.405 | | E(IMPR)=92.526 E(VDW )=23.339 E(CDIH)=62.403 E(NOE )=13.131 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1628.124 E(kin)=817.124 temperature=1019.072 | | Etotal =811.000 grad(E)=61.512 E(BOND)=234.083 E(ANGL)=402.796 | | E(IMPR)=73.283 E(VDW )=23.002 E(CDIH)=66.702 E(NOE )=11.134 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1611.294 E(kin)=812.981 temperature=1013.905 | | Etotal =798.313 grad(E)=60.471 E(BOND)=227.181 E(ANGL)=375.980 | | E(IMPR)=104.561 E(VDW )=20.322 E(CDIH)=60.078 E(NOE )=10.192 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1616.034 E(kin)=810.225 temperature=1010.468 | | Etotal =805.809 grad(E)=63.959 E(BOND)=261.499 E(ANGL)=380.657 | | E(IMPR)=68.892 E(VDW )=19.421 E(CDIH)=58.266 E(NOE )=17.074 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1611.868 E(kin)=823.318 temperature=1026.797 | | Etotal =788.550 grad(E)=59.662 E(BOND)=235.210 E(ANGL)=367.750 | | E(IMPR)=93.864 E(VDW )=17.967 E(CDIH)=55.956 E(NOE )=17.803 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1629.430 E(kin)=801.903 temperature=1000.089 | | Etotal =827.526 grad(E)=65.995 E(BOND)=253.642 E(ANGL)=364.138 | | E(IMPR)=86.645 E(VDW )=17.698 E(CDIH)=83.596 E(NOE )=21.808 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1637.273 E(kin)=771.481 temperature=962.148 | | Etotal =865.793 grad(E)=63.819 E(BOND)=266.082 E(ANGL)=415.851 | | E(IMPR)=80.550 E(VDW )=17.016 E(CDIH)=67.211 E(NOE )=19.083 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1614.044 E(kin)=788.997 temperature=983.993 | | Etotal =825.047 grad(E)=65.102 E(BOND)=293.534 E(ANGL)=345.881 | | E(IMPR)=71.821 E(VDW )=18.266 E(CDIH)=63.974 E(NOE )=31.571 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1612.043 E(kin)=792.567 temperature=988.446 | | Etotal =819.476 grad(E)=63.576 E(BOND)=258.342 E(ANGL)=406.759 | | E(IMPR)=59.860 E(VDW )=18.271 E(CDIH)=54.961 E(NOE )=21.282 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1642.508 E(kin)=794.114 temperature=990.375 | | Etotal =848.394 grad(E)=64.629 E(BOND)=235.255 E(ANGL)=439.281 | | E(IMPR)=70.841 E(VDW )=19.306 E(CDIH)=63.266 E(NOE )=20.447 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1671.248 E(kin)=829.835 temperature=1034.925 | | Etotal =841.413 grad(E)=65.434 E(BOND)=265.108 E(ANGL)=399.842 | | E(IMPR)=75.186 E(VDW )=19.872 E(CDIH)=62.631 E(NOE )=18.774 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1639.638 E(kin)=774.041 temperature=965.341 | | Etotal =865.597 grad(E)=67.233 E(BOND)=251.816 E(ANGL)=438.109 | | E(IMPR)=70.499 E(VDW )=20.705 E(CDIH)=65.682 E(NOE )=18.787 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1631.868 E(kin)=799.926 temperature=997.624 | | Etotal =831.941 grad(E)=64.681 E(BOND)=248.182 E(ANGL)=410.318 | | E(IMPR)=68.288 E(VDW )=18.411 E(CDIH)=68.230 E(NOE )=18.513 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1613.577 E(kin)=810.909 temperature=1011.321 | | Etotal =802.668 grad(E)=61.572 E(BOND)=243.456 E(ANGL)=394.510 | | E(IMPR)=74.608 E(VDW )=17.867 E(CDIH)=66.362 E(NOE )=5.864 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1611.438 E(kin)=786.299 temperature=980.629 | | Etotal =825.139 grad(E)=63.898 E(BOND)=267.676 E(ANGL)=379.288 | | E(IMPR)=73.359 E(VDW )=15.459 E(CDIH)=69.336 E(NOE )=20.021 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1651.896 E(kin)=781.791 temperature=975.006 | | Etotal =870.105 grad(E)=63.176 E(BOND)=274.716 E(ANGL)=428.192 | | E(IMPR)=71.162 E(VDW )=15.417 E(CDIH)=60.896 E(NOE )=19.723 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1626.790 E(kin)=856.434 temperature=1068.098 | | Etotal =770.356 grad(E)=62.414 E(BOND)=238.594 E(ANGL)=360.563 | | E(IMPR)=74.374 E(VDW )=14.294 E(CDIH)=71.211 E(NOE )=11.319 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1651.391 E(kin)=799.296 temperature=996.838 | | Etotal =852.095 grad(E)=65.574 E(BOND)=240.109 E(ANGL)=433.516 | | E(IMPR)=67.738 E(VDW )=14.675 E(CDIH)=72.785 E(NOE )=23.270 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1643.086 E(kin)=810.219 temperature=1010.460 | | Etotal =832.867 grad(E)=63.333 E(BOND)=269.599 E(ANGL)=379.020 | | E(IMPR)=71.925 E(VDW )=16.138 E(CDIH)=77.519 E(NOE )=18.666 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1635.258 E(kin)=802.047 temperature=1000.269 | | Etotal =833.211 grad(E)=63.423 E(BOND)=288.766 E(ANGL)=377.988 | | E(IMPR)=69.077 E(VDW )=17.100 E(CDIH)=67.417 E(NOE )=12.862 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1607.614 E(kin)=758.013 temperature=945.352 | | Etotal =849.601 grad(E)=64.825 E(BOND)=259.793 E(ANGL)=421.379 | | E(IMPR)=68.080 E(VDW )=17.122 E(CDIH)=64.735 E(NOE )=18.490 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1606.616 E(kin)=802.884 temperature=1001.313 | | Etotal =803.732 grad(E)=63.991 E(BOND)=281.569 E(ANGL)=346.268 | | E(IMPR)=69.119 E(VDW )=16.544 E(CDIH)=64.563 E(NOE )=25.670 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1607.056 E(kin)=793.305 temperature=989.366 | | Etotal =813.751 grad(E)=63.009 E(BOND)=242.058 E(ANGL)=422.194 | | E(IMPR)=64.122 E(VDW )=16.720 E(CDIH)=59.364 E(NOE )=9.293 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1629.865 E(kin)=796.177 temperature=992.948 | | Etotal =833.688 grad(E)=62.481 E(BOND)=244.801 E(ANGL)=421.152 | | E(IMPR)=79.943 E(VDW )=17.100 E(CDIH)=56.569 E(NOE )=14.123 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1606.530 E(kin)=860.554 temperature=1073.236 | | Etotal =745.976 grad(E)=62.398 E(BOND)=257.013 E(ANGL)=324.356 | | E(IMPR)=75.587 E(VDW )=15.818 E(CDIH)=58.947 E(NOE )=14.254 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1575.708 E(kin)=816.635 temperature=1018.462 | | Etotal =759.072 grad(E)=64.248 E(BOND)=258.632 E(ANGL)=340.705 | | E(IMPR)=78.585 E(VDW )=15.829 E(CDIH)=56.461 E(NOE )=8.860 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1581.734 E(kin)=771.242 temperature=961.851 | | Etotal =810.492 grad(E)=63.675 E(BOND)=253.775 E(ANGL)=389.255 | | E(IMPR)=89.748 E(VDW )=15.156 E(CDIH)=52.364 E(NOE )=10.194 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1599.612 E(kin)=807.584 temperature=1007.174 | | Etotal =792.028 grad(E)=63.084 E(BOND)=253.267 E(ANGL)=363.807 | | E(IMPR)=86.825 E(VDW )=15.084 E(CDIH)=59.741 E(NOE )=13.303 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1618.498 E(kin)=833.111 temperature=1039.011 | | Etotal =785.386 grad(E)=63.481 E(BOND)=244.975 E(ANGL)=371.267 | | E(IMPR)=66.495 E(VDW )=14.891 E(CDIH)=57.432 E(NOE )=30.326 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1628.343 E(kin)=816.202 temperature=1017.922 | | Etotal =812.141 grad(E)=65.494 E(BOND)=233.318 E(ANGL)=411.870 | | E(IMPR)=84.289 E(VDW )=15.586 E(CDIH)=46.121 E(NOE )=20.958 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1616.132 E(kin)=817.628 temperature=1019.700 | | Etotal =798.504 grad(E)=65.310 E(BOND)=279.532 E(ANGL)=357.286 | | E(IMPR)=58.564 E(VDW )=16.413 E(CDIH)=58.908 E(NOE )=27.800 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1629.973 E(kin)=786.138 temperature=980.428 | | Etotal =843.835 grad(E)=65.459 E(BOND)=267.346 E(ANGL)=400.904 | | E(IMPR)=83.781 E(VDW )=17.137 E(CDIH)=60.953 E(NOE )=13.714 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1616.683 E(kin)=791.736 temperature=987.410 | | Etotal =824.947 grad(E)=63.548 E(BOND)=256.273 E(ANGL)=399.023 | | E(IMPR)=76.845 E(VDW )=17.891 E(CDIH)=62.253 E(NOE )=12.662 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1615.866 E(kin)=807.620 temperature=1007.219 | | Etotal =808.245 grad(E)=64.183 E(BOND)=227.300 E(ANGL)=413.375 | | E(IMPR)=66.964 E(VDW )=18.868 E(CDIH)=62.821 E(NOE )=18.917 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1647.476 E(kin)=780.942 temperature=973.948 | | Etotal =866.533 grad(E)=67.664 E(BOND)=283.707 E(ANGL)=407.468 | | E(IMPR)=74.025 E(VDW )=19.671 E(CDIH)=57.896 E(NOE )=23.767 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1609.500 E(kin)=817.204 temperature=1019.171 | | Etotal =792.297 grad(E)=62.563 E(BOND)=283.068 E(ANGL)=340.079 | | E(IMPR)=65.103 E(VDW )=19.572 E(CDIH)=47.358 E(NOE )=37.116 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1598.332 E(kin)=783.614 temperature=977.280 | | Etotal =814.718 grad(E)=66.149 E(BOND)=270.759 E(ANGL)=398.596 | | E(IMPR)=71.735 E(VDW )=19.735 E(CDIH)=42.446 E(NOE )=11.448 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1596.289 E(kin)=783.194 temperature=976.756 | | Etotal =813.095 grad(E)=65.628 E(BOND)=241.492 E(ANGL)=379.919 | | E(IMPR)=103.099 E(VDW )=19.648 E(CDIH)=47.080 E(NOE )=21.856 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1603.791 E(kin)=813.894 temperature=1015.043 | | Etotal =789.898 grad(E)=63.383 E(BOND)=262.005 E(ANGL)=371.264 | | E(IMPR)=74.304 E(VDW )=21.062 E(CDIH)=42.177 E(NOE )=19.085 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1642.286 E(kin)=788.621 temperature=983.524 | | Etotal =853.665 grad(E)=69.640 E(BOND)=286.008 E(ANGL)=398.253 | | E(IMPR)=83.042 E(VDW )=22.799 E(CDIH)=51.468 E(NOE )=12.094 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1615.257 E(kin)=825.017 temperature=1028.916 | | Etotal =790.239 grad(E)=64.416 E(BOND)=265.635 E(ANGL)=337.353 | | E(IMPR)=93.657 E(VDW )=20.896 E(CDIH)=56.400 E(NOE )=16.299 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1624.687 E(kin)=782.947 temperature=976.448 | | Etotal =841.740 grad(E)=64.701 E(BOND)=256.807 E(ANGL)=407.347 | | E(IMPR)=95.735 E(VDW )=21.739 E(CDIH)=46.839 E(NOE )=13.273 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1590.729 E(kin)=817.939 temperature=1020.088 | | Etotal =772.790 grad(E)=64.455 E(BOND)=262.154 E(ANGL)=359.476 | | E(IMPR)=74.208 E(VDW )=21.328 E(CDIH)=43.990 E(NOE )=11.633 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1596.469 E(kin)=793.795 temperature=989.977 | | Etotal =802.675 grad(E)=64.434 E(BOND)=284.243 E(ANGL)=354.716 | | E(IMPR)=75.643 E(VDW )=21.913 E(CDIH)=44.621 E(NOE )=21.538 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1607.941 E(kin)=803.681 temperature=1002.307 | | Etotal =804.259 grad(E)=65.054 E(BOND)=276.028 E(ANGL)=360.538 | | E(IMPR)=71.662 E(VDW )=21.186 E(CDIH)=45.490 E(NOE )=29.355 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1607.510 E(kin)=836.210 temperature=1042.875 | | Etotal =771.299 grad(E)=65.127 E(BOND)=278.308 E(ANGL)=331.216 | | E(IMPR)=79.097 E(VDW )=20.124 E(CDIH)=44.593 E(NOE )=17.961 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1595.085 E(kin)=817.283 temperature=1019.270 | | Etotal =777.802 grad(E)=64.638 E(BOND)=222.370 E(ANGL)=411.622 | | E(IMPR)=68.984 E(VDW )=17.905 E(CDIH)=48.192 E(NOE )=8.728 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1593.532 E(kin)=787.925 temperature=982.657 | | Etotal =805.607 grad(E)=65.698 E(BOND)=279.939 E(ANGL)=354.737 | | E(IMPR)=90.598 E(VDW )=16.533 E(CDIH)=55.969 E(NOE )=7.831 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1601.010 E(kin)=810.389 temperature=1010.673 | | Etotal =790.620 grad(E)=65.623 E(BOND)=267.751 E(ANGL)=373.420 | | E(IMPR)=70.211 E(VDW )=16.270 E(CDIH)=51.123 E(NOE )=11.846 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1592.021 E(kin)=810.866 temperature=1011.267 | | Etotal =781.156 grad(E)=65.269 E(BOND)=272.685 E(ANGL)=377.662 | | E(IMPR)=65.087 E(VDW )=16.967 E(CDIH)=41.732 E(NOE )=7.022 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1582.589 E(kin)=818.858 temperature=1021.235 | | Etotal =763.731 grad(E)=60.708 E(BOND)=222.487 E(ANGL)=371.992 | | E(IMPR)=86.373 E(VDW )=17.908 E(CDIH)=43.492 E(NOE )=21.479 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1585.575 E(kin)=821.139 temperature=1024.079 | | Etotal =764.436 grad(E)=63.638 E(BOND)=251.086 E(ANGL)=371.375 | | E(IMPR)=63.389 E(VDW )=19.351 E(CDIH)=40.727 E(NOE )=18.508 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1596.382 E(kin)=788.894 temperature=983.865 | | Etotal =807.488 grad(E)=65.027 E(BOND)=276.538 E(ANGL)=359.537 | | E(IMPR)=87.059 E(VDW )=20.575 E(CDIH)=38.257 E(NOE )=25.521 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1624.965 E(kin)=811.738 temperature=1012.355 | | Etotal =813.227 grad(E)=65.977 E(BOND)=274.986 E(ANGL)=390.043 | | E(IMPR)=71.342 E(VDW )=21.697 E(CDIH)=42.491 E(NOE )=12.667 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1608.535 E(kin)=829.568 temperature=1034.592 | | Etotal =778.967 grad(E)=65.349 E(BOND)=266.803 E(ANGL)=361.874 | | E(IMPR)=69.290 E(VDW )=22.467 E(CDIH)=35.894 E(NOE )=22.638 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1608.567 E(kin)=806.014 temperature=1005.217 | | Etotal =802.553 grad(E)=66.107 E(BOND)=269.362 E(ANGL)=354.133 | | E(IMPR)=87.262 E(VDW )=22.745 E(CDIH)=34.386 E(NOE )=34.665 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1619.489 E(kin)=812.199 temperature=1012.929 | | Etotal =807.290 grad(E)=66.186 E(BOND)=286.797 E(ANGL)=349.844 | | E(IMPR)=88.291 E(VDW )=22.546 E(CDIH)=37.029 E(NOE )=22.783 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1615.265 E(kin)=805.849 temperature=1005.010 | | Etotal =809.416 grad(E)=67.665 E(BOND)=290.628 E(ANGL)=354.379 | | E(IMPR)=71.675 E(VDW )=23.365 E(CDIH)=35.608 E(NOE )=33.760 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1617.790 E(kin)=785.546 temperature=979.689 | | Etotal =832.244 grad(E)=70.394 E(BOND)=318.185 E(ANGL)=363.282 | | E(IMPR)=61.893 E(VDW )=22.666 E(CDIH)=40.516 E(NOE )=25.702 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1608.590 E(kin)=756.134 temperature=943.008 | | Etotal =852.456 grad(E)=70.627 E(BOND)=319.936 E(ANGL)=382.323 | | E(IMPR)=73.477 E(VDW )=24.813 E(CDIH)=36.706 E(NOE )=15.201 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1575.057 E(kin)=779.689 temperature=972.385 | | Etotal =795.368 grad(E)=65.687 E(BOND)=265.098 E(ANGL)=377.066 | | E(IMPR)=82.219 E(VDW )=23.176 E(CDIH)=35.186 E(NOE )=12.623 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1591.458 E(kin)=771.606 temperature=962.305 | | Etotal =819.852 grad(E)=67.713 E(BOND)=271.603 E(ANGL)=397.585 | | E(IMPR)=67.988 E(VDW )=22.874 E(CDIH)=40.608 E(NOE )=19.194 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1643.003 E(kin)=826.327 temperature=1030.549 | | Etotal =816.676 grad(E)=67.833 E(BOND)=268.787 E(ANGL)=364.998 | | E(IMPR)=85.300 E(VDW )=22.936 E(CDIH)=57.247 E(NOE )=17.409 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1621.792 E(kin)=838.856 temperature=1046.175 | | Etotal =782.936 grad(E)=65.223 E(BOND)=281.477 E(ANGL)=344.907 | | E(IMPR)=81.754 E(VDW )=23.043 E(CDIH)=44.660 E(NOE )=7.094 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1595.397 E(kin)=763.274 temperature=951.914 | | Etotal =832.123 grad(E)=67.084 E(BOND)=276.111 E(ANGL)=386.452 | | E(IMPR)=93.906 E(VDW )=22.077 E(CDIH)=36.406 E(NOE )=17.171 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1602.053 E(kin)=772.556 temperature=963.490 | | Etotal =829.496 grad(E)=65.109 E(BOND)=242.816 E(ANGL)=424.670 | | E(IMPR)=96.143 E(VDW )=19.503 E(CDIH)=37.115 E(NOE )=9.249 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1579.341 E(kin)=782.010 temperature=975.280 | | Etotal =797.330 grad(E)=65.826 E(BOND)=294.422 E(ANGL)=336.448 | | E(IMPR)=96.008 E(VDW )=19.751 E(CDIH)=33.254 E(NOE )=17.446 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1599.986 E(kin)=814.060 temperature=1015.250 | | Etotal =785.926 grad(E)=64.144 E(BOND)=232.547 E(ANGL)=362.862 | | E(IMPR)=108.038 E(VDW )=19.056 E(CDIH)=42.017 E(NOE )=21.407 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1614.071 E(kin)=782.171 temperature=975.480 | | Etotal =831.901 grad(E)=68.080 E(BOND)=278.266 E(ANGL)=398.291 | | E(IMPR)=74.041 E(VDW )=19.715 E(CDIH)=41.442 E(NOE )=20.146 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1582.549 E(kin)=815.452 temperature=1016.987 | | Etotal =767.097 grad(E)=63.503 E(BOND)=274.499 E(ANGL)=349.031 | | E(IMPR)=77.901 E(VDW )=19.344 E(CDIH)=36.929 E(NOE )=9.394 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1570.581 E(kin)=830.010 temperature=1035.142 | | Etotal =740.571 grad(E)=61.810 E(BOND)=250.599 E(ANGL)=340.075 | | E(IMPR)=74.957 E(VDW )=18.322 E(CDIH)=38.322 E(NOE )=18.297 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1606.127 E(kin)=825.898 temperature=1030.014 | | Etotal =780.229 grad(E)=65.265 E(BOND)=249.968 E(ANGL)=361.188 | | E(IMPR)=78.366 E(VDW )=17.717 E(CDIH)=45.345 E(NOE )=27.645 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1602.828 E(kin)=797.255 temperature=994.293 | | Etotal =805.572 grad(E)=63.783 E(BOND)=263.498 E(ANGL)=373.526 | | E(IMPR)=89.703 E(VDW )=17.143 E(CDIH)=43.411 E(NOE )=18.292 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1595.043 E(kin)=792.627 temperature=988.520 | | Etotal =802.417 grad(E)=66.962 E(BOND)=283.584 E(ANGL)=361.955 | | E(IMPR)=82.355 E(VDW )=16.471 E(CDIH)=35.000 E(NOE )=23.052 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1582.831 E(kin)=807.080 temperature=1006.545 | | Etotal =775.752 grad(E)=66.421 E(BOND)=278.531 E(ANGL)=340.207 | | E(IMPR)=77.938 E(VDW )=14.669 E(CDIH)=43.012 E(NOE )=21.394 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1573.082 E(kin)=777.487 temperature=969.639 | | Etotal =795.596 grad(E)=69.841 E(BOND)=290.979 E(ANGL)=361.738 | | E(IMPR)=75.313 E(VDW )=14.834 E(CDIH)=41.102 E(NOE )=11.628 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1580.851 E(kin)=766.776 temperature=956.280 | | Etotal =814.076 grad(E)=67.852 E(BOND)=278.653 E(ANGL)=384.998 | | E(IMPR)=89.900 E(VDW )=15.472 E(CDIH)=32.306 E(NOE )=12.747 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1585.401 E(kin)=843.078 temperature=1051.441 | | Etotal =742.322 grad(E)=65.512 E(BOND)=277.449 E(ANGL)=321.569 | | E(IMPR)=73.005 E(VDW )=16.674 E(CDIH)=39.039 E(NOE )=14.586 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1575.689 E(kin)=790.716 temperature=986.138 | | Etotal =784.973 grad(E)=66.303 E(BOND)=273.943 E(ANGL)=384.345 | | E(IMPR)=66.933 E(VDW )=16.970 E(CDIH)=33.433 E(NOE )=9.349 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1577.004 E(kin)=780.591 temperature=973.509 | | Etotal =796.413 grad(E)=67.093 E(BOND)=281.563 E(ANGL)=372.579 | | E(IMPR)=80.212 E(VDW )=17.325 E(CDIH)=35.587 E(NOE )=9.148 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1577.271 E(kin)=804.600 temperature=1003.453 | | Etotal =772.670 grad(E)=67.275 E(BOND)=263.591 E(ANGL)=352.387 | | E(IMPR)=86.118 E(VDW )=17.358 E(CDIH)=37.598 E(NOE )=15.620 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1579.780 E(kin)=782.534 temperature=975.934 | | Etotal =797.246 grad(E)=67.601 E(BOND)=298.276 E(ANGL)=350.877 | | E(IMPR)=86.667 E(VDW )=16.702 E(CDIH)=37.800 E(NOE )=6.923 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1579.695 E(kin)=775.554 temperature=967.228 | | Etotal =804.141 grad(E)=66.666 E(BOND)=270.583 E(ANGL)=359.609 | | E(IMPR)=101.202 E(VDW )=15.962 E(CDIH)=42.093 E(NOE )=14.692 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1577.687 E(kin)=824.399 temperature=1028.145 | | Etotal =753.288 grad(E)=65.650 E(BOND)=245.043 E(ANGL)=348.519 | | E(IMPR)=91.871 E(VDW )=15.647 E(CDIH)=34.928 E(NOE )=17.279 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1589.938 E(kin)=785.622 temperature=979.784 | | Etotal =804.316 grad(E)=68.276 E(BOND)=305.741 E(ANGL)=371.117 | | E(IMPR)=69.817 E(VDW )=16.039 E(CDIH)=24.361 E(NOE )=17.240 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1574.128 E(kin)=752.142 temperature=938.030 | | Etotal =821.986 grad(E)=70.916 E(BOND)=310.811 E(ANGL)=359.851 | | E(IMPR)=90.778 E(VDW )=15.030 E(CDIH)=31.209 E(NOE )=14.306 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1582.829 E(kin)=787.967 temperature=982.708 | | Etotal =794.863 grad(E)=69.715 E(BOND)=293.755 E(ANGL)=341.694 | | E(IMPR)=99.078 E(VDW )=15.706 E(CDIH)=31.317 E(NOE )=13.313 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1594.220 E(kin)=774.220 temperature=965.565 | | Etotal =820.000 grad(E)=67.517 E(BOND)=276.692 E(ANGL)=384.995 | | E(IMPR)=79.786 E(VDW )=16.878 E(CDIH)=36.932 E(NOE )=24.716 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1585.719 E(kin)=824.777 temperature=1028.616 | | Etotal =760.942 grad(E)=67.435 E(BOND)=275.304 E(ANGL)=336.874 | | E(IMPR)=90.249 E(VDW )=16.220 E(CDIH)=27.393 E(NOE )=14.902 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1583.921 E(kin)=800.409 temperature=998.226 | | Etotal =783.512 grad(E)=65.627 E(BOND)=252.537 E(ANGL)=377.432 | | E(IMPR)=92.792 E(VDW )=15.588 E(CDIH)=31.632 E(NOE )=13.531 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1579.690 E(kin)=819.075 temperature=1021.505 | | Etotal =760.616 grad(E)=64.721 E(BOND)=265.717 E(ANGL)=359.020 | | E(IMPR)=70.024 E(VDW )=14.815 E(CDIH)=39.851 E(NOE )=11.188 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1574.943 E(kin)=754.995 temperature=941.588 | | Etotal =819.948 grad(E)=69.369 E(BOND)=298.389 E(ANGL)=380.789 | | E(IMPR)=89.268 E(VDW )=15.390 E(CDIH)=32.780 E(NOE )=3.332 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1572.781 E(kin)=820.431 temperature=1023.196 | | Etotal =752.350 grad(E)=64.584 E(BOND)=298.214 E(ANGL)=315.870 | | E(IMPR)=86.052 E(VDW )=16.293 E(CDIH)=28.910 E(NOE )=7.011 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1576.063 E(kin)=814.235 temperature=1015.469 | | Etotal =761.827 grad(E)=62.950 E(BOND)=246.796 E(ANGL)=381.822 | | E(IMPR)=73.741 E(VDW )=16.061 E(CDIH)=31.381 E(NOE )=12.027 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1594.322 E(kin)=784.076 temperature=977.856 | | Etotal =810.247 grad(E)=68.455 E(BOND)=291.772 E(ANGL)=348.519 | | E(IMPR)=94.864 E(VDW )=18.018 E(CDIH)=31.609 E(NOE )=25.465 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1599.774 E(kin)=829.754 temperature=1034.823 | | Etotal =770.020 grad(E)=67.942 E(BOND)=263.929 E(ANGL)=358.283 | | E(IMPR)=83.925 E(VDW )=19.188 E(CDIH)=29.391 E(NOE )=15.304 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1594.586 E(kin)=793.049 temperature=989.047 | | Etotal =801.537 grad(E)=67.555 E(BOND)=300.086 E(ANGL)=352.282 | | E(IMPR)=84.210 E(VDW )=19.918 E(CDIH)=33.399 E(NOE )=11.642 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1577.244 E(kin)=823.921 temperature=1027.549 | | Etotal =753.323 grad(E)=66.900 E(BOND)=283.720 E(ANGL)=342.543 | | E(IMPR)=69.479 E(VDW )=17.001 E(CDIH)=33.118 E(NOE )=7.463 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1587.909 E(kin)=791.002 temperature=986.494 | | Etotal =796.907 grad(E)=66.307 E(BOND)=233.799 E(ANGL)=402.089 | | E(IMPR)=95.600 E(VDW )=15.877 E(CDIH)=35.620 E(NOE )=13.922 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1578.303 E(kin)=810.523 temperature=1010.840 | | Etotal =767.779 grad(E)=65.597 E(BOND)=231.825 E(ANGL)=393.540 | | E(IMPR)=83.569 E(VDW )=16.896 E(CDIH)=36.162 E(NOE )=5.788 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1583.510 E(kin)=795.303 temperature=991.858 | | Etotal =788.206 grad(E)=67.306 E(BOND)=288.734 E(ANGL)=350.662 | | E(IMPR)=82.700 E(VDW )=16.966 E(CDIH)=40.528 E(NOE )=8.617 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1583.144 E(kin)=788.865 temperature=983.828 | | Etotal =794.279 grad(E)=67.477 E(BOND)=283.402 E(ANGL)=354.259 | | E(IMPR)=85.477 E(VDW )=16.629 E(CDIH)=42.417 E(NOE )=12.097 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1598.938 E(kin)=860.429 temperature=1073.079 | | Etotal =738.509 grad(E)=64.805 E(BOND)=215.282 E(ANGL)=375.822 | | E(IMPR)=71.077 E(VDW )=18.527 E(CDIH)=48.165 E(NOE )=9.636 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1637.962 E(kin)=802.353 temperature=1000.650 | | Etotal =835.609 grad(E)=65.733 E(BOND)=254.546 E(ANGL)=391.524 | | E(IMPR)=107.105 E(VDW )=20.281 E(CDIH)=46.703 E(NOE )=15.451 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1624.215 E(kin)=839.830 temperature=1047.390 | | Etotal =784.385 grad(E)=65.581 E(BOND)=230.793 E(ANGL)=392.907 | | E(IMPR)=81.645 E(VDW )=18.782 E(CDIH)=47.692 E(NOE )=12.566 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1623.008 E(kin)=772.977 temperature=964.014 | | Etotal =850.031 grad(E)=69.964 E(BOND)=245.784 E(ANGL)=435.377 | | E(IMPR)=86.078 E(VDW )=19.137 E(CDIH)=54.270 E(NOE )=9.386 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1633.600 E(kin)=793.085 temperature=989.091 | | Etotal =840.516 grad(E)=70.808 E(BOND)=273.728 E(ANGL)=411.453 | | E(IMPR)=75.961 E(VDW )=19.057 E(CDIH)=53.880 E(NOE )=6.437 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1629.881 E(kin)=765.557 temperature=954.760 | | Etotal =864.325 grad(E)=71.542 E(BOND)=269.886 E(ANGL)=411.907 | | E(IMPR)=98.126 E(VDW )=19.655 E(CDIH)=53.935 E(NOE )=10.815 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1628.858 E(kin)=796.517 temperature=993.372 | | Etotal =832.341 grad(E)=68.070 E(BOND)=297.500 E(ANGL)=367.543 | | E(IMPR)=87.984 E(VDW )=17.425 E(CDIH)=51.083 E(NOE )=10.806 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1619.216 E(kin)=794.781 temperature=991.207 | | Etotal =824.436 grad(E)=68.146 E(BOND)=253.430 E(ANGL)=413.798 | | E(IMPR)=73.215 E(VDW )=16.774 E(CDIH)=46.579 E(NOE )=20.639 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1615.069 E(kin)=806.849 temperature=1006.257 | | Etotal =808.221 grad(E)=66.892 E(BOND)=281.707 E(ANGL)=368.954 | | E(IMPR)=83.766 E(VDW )=18.891 E(CDIH)=40.878 E(NOE )=14.025 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1623.921 E(kin)=794.032 temperature=990.273 | | Etotal =829.890 grad(E)=69.978 E(BOND)=286.919 E(ANGL)=378.213 | | E(IMPR)=80.528 E(VDW )=20.289 E(CDIH)=48.808 E(NOE )=15.133 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1603.216 E(kin)=810.312 temperature=1010.576 | | Etotal =792.905 grad(E)=67.405 E(BOND)=288.145 E(ANGL)=325.478 | | E(IMPR)=99.192 E(VDW )=20.142 E(CDIH)=45.850 E(NOE )=14.098 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1609.231 E(kin)=832.117 temperature=1037.770 | | Etotal =777.114 grad(E)=65.711 E(BOND)=254.987 E(ANGL)=350.954 | | E(IMPR)=82.023 E(VDW )=18.945 E(CDIH)=50.569 E(NOE )=19.636 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1632.509 E(kin)=780.466 temperature=973.354 | | Etotal =852.043 grad(E)=70.825 E(BOND)=300.450 E(ANGL)=362.544 | | E(IMPR)=101.472 E(VDW )=17.248 E(CDIH)=59.785 E(NOE )=10.545 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1641.701 E(kin)=798.324 temperature=995.626 | | Etotal =843.377 grad(E)=67.593 E(BOND)=269.289 E(ANGL)=384.766 | | E(IMPR)=104.774 E(VDW )=15.285 E(CDIH)=59.590 E(NOE )=9.673 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1623.659 E(kin)=798.238 temperature=995.518 | | Etotal =825.421 grad(E)=68.491 E(BOND)=340.672 E(ANGL)=327.209 | | E(IMPR)=76.283 E(VDW )=16.287 E(CDIH)=49.264 E(NOE )=15.706 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1625.467 E(kin)=804.711 temperature=1003.591 | | Etotal =820.756 grad(E)=67.525 E(BOND)=265.222 E(ANGL)=391.647 | | E(IMPR)=77.696 E(VDW )=16.585 E(CDIH)=52.836 E(NOE )=16.771 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1633.912 E(kin)=809.110 temperature=1009.077 | | Etotal =824.802 grad(E)=66.458 E(BOND)=227.509 E(ANGL)=395.522 | | E(IMPR)=101.995 E(VDW )=17.915 E(CDIH)=65.162 E(NOE )=16.699 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1644.435 E(kin)=840.607 temperature=1048.359 | | Etotal =803.828 grad(E)=64.433 E(BOND)=264.970 E(ANGL)=374.378 | | E(IMPR)=64.624 E(VDW )=18.115 E(CDIH)=61.028 E(NOE )=20.713 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1620.829 E(kin)=821.745 temperature=1024.835 | | Etotal =799.084 grad(E)=66.614 E(BOND)=291.548 E(ANGL)=337.921 | | E(IMPR)=75.469 E(VDW )=18.826 E(CDIH)=46.888 E(NOE )=28.433 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1615.310 E(kin)=821.550 temperature=1024.591 | | Etotal =793.760 grad(E)=67.558 E(BOND)=254.724 E(ANGL)=388.985 | | E(IMPR)=58.788 E(VDW )=18.877 E(CDIH)=47.207 E(NOE )=25.178 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1628.365 E(kin)=827.056 temperature=1031.458 | | Etotal =801.309 grad(E)=64.776 E(BOND)=251.726 E(ANGL)=382.815 | | E(IMPR)=85.534 E(VDW )=18.319 E(CDIH)=47.308 E(NOE )=15.606 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1627.569 E(kin)=771.823 temperature=962.575 | | Etotal =855.745 grad(E)=70.365 E(BOND)=277.387 E(ANGL)=413.065 | | E(IMPR)=86.565 E(VDW )=17.917 E(CDIH)=54.433 E(NOE )=6.377 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1635.428 E(kin)=830.443 temperature=1035.683 | | Etotal =804.985 grad(E)=67.099 E(BOND)=267.428 E(ANGL)=372.260 | | E(IMPR)=79.006 E(VDW )=18.283 E(CDIH)=51.924 E(NOE )=16.083 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1644.395 E(kin)=844.645 temperature=1053.394 | | Etotal =799.750 grad(E)=65.161 E(BOND)=265.350 E(ANGL)=358.544 | | E(IMPR)=91.867 E(VDW )=18.166 E(CDIH)=48.243 E(NOE )=17.580 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1632.474 E(kin)=789.017 temperature=984.018 | | Etotal =843.458 grad(E)=70.341 E(BOND)=296.765 E(ANGL)=387.208 | | E(IMPR)=68.533 E(VDW )=18.685 E(CDIH)=57.262 E(NOE )=15.003 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1642.264 E(kin)=841.383 temperature=1049.326 | | Etotal =800.882 grad(E)=65.356 E(BOND)=264.238 E(ANGL)=366.922 | | E(IMPR)=85.299 E(VDW )=17.288 E(CDIH)=50.978 E(NOE )=16.157 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1619.750 E(kin)=835.758 temperature=1042.311 | | Etotal =783.992 grad(E)=65.612 E(BOND)=274.224 E(ANGL)=349.143 | | E(IMPR)=80.515 E(VDW )=17.209 E(CDIH)=46.179 E(NOE )=16.722 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1625.072 E(kin)=782.962 temperature=976.466 | | Etotal =842.111 grad(E)=67.536 E(BOND)=267.242 E(ANGL)=393.693 | | E(IMPR)=99.965 E(VDW )=16.600 E(CDIH)=42.789 E(NOE )=21.822 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1625.285 E(kin)=805.538 temperature=1004.622 | | Etotal =819.748 grad(E)=68.089 E(BOND)=320.536 E(ANGL)=336.414 | | E(IMPR)=86.648 E(VDW )=16.375 E(CDIH)=40.145 E(NOE )=19.631 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1607.075 E(kin)=814.295 temperature=1015.544 | | Etotal =792.779 grad(E)=67.364 E(BOND)=300.651 E(ANGL)=348.396 | | E(IMPR)=66.223 E(VDW )=16.412 E(CDIH)=44.966 E(NOE )=16.130 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1625.581 E(kin)=811.258 temperature=1011.757 | | Etotal =814.323 grad(E)=67.317 E(BOND)=268.442 E(ANGL)=380.341 | | E(IMPR)=74.981 E(VDW )=17.294 E(CDIH)=58.681 E(NOE )=14.584 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1627.955 E(kin)=807.181 temperature=1006.672 | | Etotal =820.774 grad(E)=67.539 E(BOND)=289.436 E(ANGL)=368.405 | | E(IMPR)=67.943 E(VDW )=15.793 E(CDIH)=57.064 E(NOE )=22.133 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1616.545 E(kin)=795.673 temperature=992.319 | | Etotal =820.872 grad(E)=66.318 E(BOND)=282.458 E(ANGL)=376.415 | | E(IMPR)=82.103 E(VDW )=14.488 E(CDIH)=46.861 E(NOE )=18.547 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1621.481 E(kin)=801.260 temperature=999.288 | | Etotal =820.220 grad(E)=65.515 E(BOND)=259.709 E(ANGL)=398.788 | | E(IMPR)=89.368 E(VDW )=13.460 E(CDIH)=41.336 E(NOE )=17.560 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1611.939 E(kin)=822.720 temperature=1026.051 | | Etotal =789.219 grad(E)=63.945 E(BOND)=272.694 E(ANGL)=360.099 | | E(IMPR)=82.230 E(VDW )=15.379 E(CDIH)=45.824 E(NOE )=12.994 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1598.084 E(kin)=790.723 temperature=986.146 | | Etotal =807.361 grad(E)=66.816 E(BOND)=265.236 E(ANGL)=375.704 | | E(IMPR)=94.691 E(VDW )=15.149 E(CDIH)=45.913 E(NOE )=10.668 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1571.113 E(kin)=813.385 temperature=1014.409 | | Etotal =757.728 grad(E)=62.498 E(BOND)=236.837 E(ANGL)=342.135 | | E(IMPR)=110.736 E(VDW )=14.524 E(CDIH)=40.726 E(NOE )=12.771 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1599.242 E(kin)=821.868 temperature=1024.988 | | Etotal =777.374 grad(E)=67.382 E(BOND)=278.141 E(ANGL)=344.177 | | E(IMPR)=76.171 E(VDW )=13.937 E(CDIH)=47.166 E(NOE )=17.782 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1629.859 E(kin)=803.167 temperature=1001.665 | | Etotal =826.692 grad(E)=67.407 E(BOND)=262.055 E(ANGL)=416.104 | | E(IMPR)=71.615 E(VDW )=14.499 E(CDIH)=43.712 E(NOE )=18.707 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1647.169 E(kin)=814.706 temperature=1016.056 | | Etotal =832.463 grad(E)=68.015 E(BOND)=271.422 E(ANGL)=396.008 | | E(IMPR)=88.245 E(VDW )=16.142 E(CDIH)=42.592 E(NOE )=18.054 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1627.690 E(kin)=817.250 temperature=1019.229 | | Etotal =810.440 grad(E)=66.107 E(BOND)=263.023 E(ANGL)=388.986 | | E(IMPR)=82.424 E(VDW )=18.648 E(CDIH)=43.575 E(NOE )=13.784 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1621.351 E(kin)=824.055 temperature=1027.716 | | Etotal =797.296 grad(E)=67.034 E(BOND)=261.151 E(ANGL)=394.700 | | E(IMPR)=69.897 E(VDW )=18.529 E(CDIH)=39.441 E(NOE )=13.577 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1597.327 E(kin)=758.110 temperature=945.473 | | Etotal =839.217 grad(E)=70.123 E(BOND)=291.033 E(ANGL)=383.887 | | E(IMPR)=87.995 E(VDW )=16.705 E(CDIH)=36.657 E(NOE )=22.940 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1599.239 E(kin)=812.070 temperature=1012.768 | | Etotal =787.169 grad(E)=66.724 E(BOND)=286.657 E(ANGL)=370.105 | | E(IMPR)=51.139 E(VDW )=16.879 E(CDIH)=41.313 E(NOE )=21.077 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1614.038 E(kin)=826.057 temperature=1030.212 | | Etotal =787.981 grad(E)=65.392 E(BOND)=243.109 E(ANGL)=377.394 | | E(IMPR)=79.877 E(VDW )=17.332 E(CDIH)=45.097 E(NOE )=25.172 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1611.693 E(kin)=790.932 temperature=986.407 | | Etotal =820.760 grad(E)=69.048 E(BOND)=287.433 E(ANGL)=381.528 | | E(IMPR)=60.663 E(VDW )=17.069 E(CDIH)=59.204 E(NOE )=14.863 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2718.629 E(kin)=797.355 temperature=994.416 | | Etotal =1921.274 grad(E)=144.348 E(BOND)=306.965 E(ANGL)=980.701 | | E(IMPR)=557.682 E(VDW )=17.140 E(CDIH)=48.567 E(NOE )=10.219 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1817.163 E(kin)=911.698 temperature=1137.020 | | Etotal =905.465 grad(E)=98.278 E(BOND)=264.117 E(ANGL)=433.030 | | E(IMPR)=109.516 E(VDW )=17.005 E(CDIH)=52.411 E(NOE )=29.386 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1742.955 E(kin)=791.803 temperature=987.493 | | Etotal =951.152 grad(E)=96.961 E(BOND)=258.382 E(ANGL)=440.103 | | E(IMPR)=153.255 E(VDW )=17.032 E(CDIH)=43.346 E(NOE )=39.033 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1729.514 E(kin)=795.158 temperature=991.677 | | Etotal =934.356 grad(E)=98.122 E(BOND)=284.781 E(ANGL)=401.028 | | E(IMPR)=159.132 E(VDW )=16.988 E(CDIH)=41.849 E(NOE )=30.578 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1711.730 E(kin)=780.979 temperature=973.994 | | Etotal =930.751 grad(E)=99.277 E(BOND)=293.463 E(ANGL)=422.768 | | E(IMPR)=138.528 E(VDW )=16.594 E(CDIH)=46.326 E(NOE )=13.073 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1718.309 E(kin)=776.985 temperature=969.013 | | Etotal =941.324 grad(E)=98.162 E(BOND)=322.187 E(ANGL)=390.291 | | E(IMPR)=135.492 E(VDW )=15.771 E(CDIH)=55.770 E(NOE )=21.814 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1724.492 E(kin)=808.797 temperature=1008.688 | | Etotal =915.694 grad(E)=97.625 E(BOND)=320.072 E(ANGL)=386.688 | | E(IMPR)=114.093 E(VDW )=15.506 E(CDIH)=57.026 E(NOE )=22.309 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1711.145 E(kin)=820.160 temperature=1022.858 | | Etotal =890.985 grad(E)=98.571 E(BOND)=308.825 E(ANGL)=375.148 | | E(IMPR)=118.991 E(VDW )=15.707 E(CDIH)=52.521 E(NOE )=19.793 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1713.582 E(kin)=733.764 temperature=915.110 | | Etotal =979.818 grad(E)=100.179 E(BOND)=297.301 E(ANGL)=414.643 | | E(IMPR)=160.817 E(VDW )=16.406 E(CDIH)=48.674 E(NOE )=41.977 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1721.537 E(kin)=802.981 temperature=1001.433 | | Etotal =918.556 grad(E)=97.840 E(BOND)=296.594 E(ANGL)=409.408 | | E(IMPR)=124.669 E(VDW )=15.240 E(CDIH)=41.188 E(NOE )=31.456 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1706.483 E(kin)=807.888 temperature=1007.554 | | Etotal =898.594 grad(E)=101.207 E(BOND)=311.215 E(ANGL)=392.528 | | E(IMPR)=119.962 E(VDW )=15.062 E(CDIH)=36.768 E(NOE )=23.058 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1697.037 E(kin)=754.520 temperature=940.996 | | Etotal =942.517 grad(E)=97.880 E(BOND)=364.704 E(ANGL)=387.001 | | E(IMPR)=119.570 E(VDW )=15.782 E(CDIH)=38.096 E(NOE )=17.364 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1692.693 E(kin)=757.289 temperature=944.449 | | Etotal =935.404 grad(E)=102.834 E(BOND)=287.878 E(ANGL)=440.830 | | E(IMPR)=135.667 E(VDW )=16.772 E(CDIH)=41.489 E(NOE )=12.768 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1697.077 E(kin)=790.822 temperature=986.269 | | Etotal =906.255 grad(E)=99.739 E(BOND)=276.591 E(ANGL)=413.077 | | E(IMPR)=130.372 E(VDW )=18.146 E(CDIH)=42.329 E(NOE )=25.740 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1700.805 E(kin)=770.380 temperature=960.775 | | Etotal =930.426 grad(E)=100.357 E(BOND)=291.534 E(ANGL)=437.335 | | E(IMPR)=120.453 E(VDW )=18.077 E(CDIH)=38.910 E(NOE )=24.117 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1672.041 E(kin)=822.226 temperature=1025.435 | | Etotal =849.815 grad(E)=99.443 E(BOND)=266.805 E(ANGL)=391.915 | | E(IMPR)=123.105 E(VDW )=18.772 E(CDIH)=31.672 E(NOE )=17.547 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1692.378 E(kin)=773.117 temperature=964.189 | | Etotal =919.261 grad(E)=100.570 E(BOND)=296.514 E(ANGL)=444.119 | | E(IMPR)=115.419 E(VDW )=19.129 E(CDIH)=31.195 E(NOE )=12.884 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1695.207 E(kin)=812.370 temperature=1013.143 | | Etotal =882.837 grad(E)=101.106 E(BOND)=270.437 E(ANGL)=404.560 | | E(IMPR)=131.311 E(VDW )=17.157 E(CDIH)=38.174 E(NOE )=21.197 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1698.179 E(kin)=804.541 temperature=1003.380 | | Etotal =893.637 grad(E)=96.402 E(BOND)=313.565 E(ANGL)=406.545 | | E(IMPR)=101.768 E(VDW )=16.997 E(CDIH)=34.011 E(NOE )=20.751 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1688.349 E(kin)=772.330 temperature=963.207 | | Etotal =916.019 grad(E)=99.465 E(BOND)=285.707 E(ANGL)=437.518 | | E(IMPR)=122.809 E(VDW )=16.376 E(CDIH)=43.405 E(NOE )=10.204 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1687.742 E(kin)=775.644 temperature=967.341 | | Etotal =912.097 grad(E)=97.147 E(BOND)=296.702 E(ANGL)=420.516 | | E(IMPR)=109.350 E(VDW )=15.504 E(CDIH)=48.060 E(NOE )=21.965 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1669.332 E(kin)=792.433 temperature=988.279 | | Etotal =876.899 grad(E)=97.665 E(BOND)=282.330 E(ANGL)=424.282 | | E(IMPR)=98.913 E(VDW )=14.907 E(CDIH)=43.342 E(NOE )=13.125 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1678.151 E(kin)=759.055 temperature=946.651 | | Etotal =919.096 grad(E)=97.300 E(BOND)=304.025 E(ANGL)=422.207 | | E(IMPR)=121.344 E(VDW )=13.800 E(CDIH)=31.623 E(NOE )=26.097 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1699.868 E(kin)=784.601 temperature=978.511 | | Etotal =915.267 grad(E)=100.538 E(BOND)=287.118 E(ANGL)=434.736 | | E(IMPR)=120.047 E(VDW )=14.791 E(CDIH)=40.195 E(NOE )=18.381 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1689.714 E(kin)=743.535 temperature=927.295 | | Etotal =946.179 grad(E)=101.250 E(BOND)=370.480 E(ANGL)=409.395 | | E(IMPR)=92.547 E(VDW )=17.242 E(CDIH)=35.999 E(NOE )=20.515 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1703.428 E(kin)=803.158 temperature=1001.654 | | Etotal =900.271 grad(E)=96.642 E(BOND)=285.890 E(ANGL)=409.153 | | E(IMPR)=121.508 E(VDW )=18.358 E(CDIH)=36.278 E(NOE )=29.085 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1721.079 E(kin)=779.247 temperature=971.834 | | Etotal =941.832 grad(E)=102.630 E(BOND)=297.324 E(ANGL)=418.183 | | E(IMPR)=136.857 E(VDW )=17.654 E(CDIH)=36.314 E(NOE )=35.500 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1695.340 E(kin)=777.232 temperature=969.321 | | Etotal =918.108 grad(E)=101.969 E(BOND)=290.196 E(ANGL)=413.841 | | E(IMPR)=138.195 E(VDW )=16.146 E(CDIH)=38.439 E(NOE )=21.291 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1680.359 E(kin)=825.388 temperature=1029.379 | | Etotal =854.971 grad(E)=97.858 E(BOND)=278.085 E(ANGL)=384.364 | | E(IMPR)=118.524 E(VDW )=15.957 E(CDIH)=43.785 E(NOE )=14.256 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1680.539 E(kin)=847.610 temperature=1057.093 | | Etotal =832.928 grad(E)=94.498 E(BOND)=269.936 E(ANGL)=391.093 | | E(IMPR)=95.210 E(VDW )=16.195 E(CDIH)=39.353 E(NOE )=21.142 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1667.786 E(kin)=802.707 temperature=1001.092 | | Etotal =865.080 grad(E)=99.503 E(BOND)=278.531 E(ANGL)=407.424 | | E(IMPR)=107.529 E(VDW )=16.053 E(CDIH)=40.842 E(NOE )=14.700 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1674.324 E(kin)=816.763 temperature=1018.621 | | Etotal =857.561 grad(E)=96.653 E(BOND)=288.029 E(ANGL)=391.619 | | E(IMPR)=105.420 E(VDW )=15.424 E(CDIH)=42.588 E(NOE )=14.481 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1666.715 E(kin)=823.319 temperature=1026.798 | | Etotal =843.396 grad(E)=98.728 E(BOND)=284.896 E(ANGL)=359.169 | | E(IMPR)=133.912 E(VDW )=15.658 E(CDIH)=39.704 E(NOE )=10.058 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1676.199 E(kin)=786.564 temperature=980.959 | | Etotal =889.634 grad(E)=98.900 E(BOND)=288.314 E(ANGL)=418.144 | | E(IMPR)=114.208 E(VDW )=16.801 E(CDIH)=44.095 E(NOE )=8.072 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1661.747 E(kin)=777.799 temperature=970.028 | | Etotal =883.947 grad(E)=96.080 E(BOND)=270.820 E(ANGL)=409.898 | | E(IMPR)=137.474 E(VDW )=16.884 E(CDIH)=38.824 E(NOE )=10.048 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1693.184 E(kin)=793.344 temperature=989.415 | | Etotal =899.840 grad(E)=98.558 E(BOND)=314.887 E(ANGL)=414.391 | | E(IMPR)=96.959 E(VDW )=16.703 E(CDIH)=38.697 E(NOE )=18.202 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1687.354 E(kin)=806.727 temperature=1006.106 | | Etotal =880.626 grad(E)=94.599 E(BOND)=292.612 E(ANGL)=403.738 | | E(IMPR)=100.937 E(VDW )=18.045 E(CDIH)=34.782 E(NOE )=30.514 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1730.493 E(kin)=818.777 temperature=1021.133 | | Etotal =911.716 grad(E)=95.941 E(BOND)=324.840 E(ANGL)=415.400 | | E(IMPR)=80.918 E(VDW )=18.938 E(CDIH)=35.244 E(NOE )=36.376 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1721.426 E(kin)=839.300 temperature=1046.729 | | Etotal =882.126 grad(E)=100.424 E(BOND)=302.157 E(ANGL)=395.560 | | E(IMPR)=90.930 E(VDW )=19.823 E(CDIH)=46.012 E(NOE )=27.645 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1680.053 E(kin)=844.176 temperature=1052.810 | | Etotal =835.877 grad(E)=94.750 E(BOND)=266.183 E(ANGL)=396.626 | | E(IMPR)=96.493 E(VDW )=19.856 E(CDIH)=38.048 E(NOE )=18.671 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1718.273 E(kin)=793.420 temperature=989.509 | | Etotal =924.853 grad(E)=101.248 E(BOND)=281.968 E(ANGL)=474.495 | | E(IMPR)=88.067 E(VDW )=20.458 E(CDIH)=43.844 E(NOE )=16.020 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1691.339 E(kin)=853.750 temperature=1064.749 | | Etotal =837.590 grad(E)=95.569 E(BOND)=239.382 E(ANGL)=399.790 | | E(IMPR)=114.238 E(VDW )=19.366 E(CDIH)=49.923 E(NOE )=14.890 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1694.124 E(kin)=805.271 temperature=1004.289 | | Etotal =888.853 grad(E)=98.366 E(BOND)=269.734 E(ANGL)=428.327 | | E(IMPR)=115.516 E(VDW )=19.974 E(CDIH)=42.196 E(NOE )=13.105 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1689.802 E(kin)=799.469 temperature=997.054 | | Etotal =890.333 grad(E)=96.858 E(BOND)=259.045 E(ANGL)=430.600 | | E(IMPR)=125.984 E(VDW )=19.708 E(CDIH)=36.945 E(NOE )=18.052 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1689.376 E(kin)=813.118 temperature=1014.076 | | Etotal =876.258 grad(E)=102.109 E(BOND)=305.281 E(ANGL)=389.892 | | E(IMPR)=100.496 E(VDW )=19.513 E(CDIH)=41.784 E(NOE )=19.292 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1701.361 E(kin)=762.499 temperature=950.947 | | Etotal =938.862 grad(E)=102.098 E(BOND)=297.355 E(ANGL)=453.439 | | E(IMPR)=109.911 E(VDW )=18.376 E(CDIH)=35.627 E(NOE )=24.154 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1684.708 E(kin)=762.231 temperature=950.612 | | Etotal =922.478 grad(E)=104.137 E(BOND)=300.659 E(ANGL)=436.106 | | E(IMPR)=107.462 E(VDW )=19.826 E(CDIH)=33.815 E(NOE )=24.610 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1683.326 E(kin)=787.282 temperature=981.854 | | Etotal =896.044 grad(E)=99.776 E(BOND)=315.457 E(ANGL)=403.852 | | E(IMPR)=99.370 E(VDW )=19.451 E(CDIH)=36.749 E(NOE )=21.166 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1678.958 E(kin)=771.286 temperature=961.905 | | Etotal =907.672 grad(E)=97.884 E(BOND)=304.644 E(ANGL)=418.695 | | E(IMPR)=103.531 E(VDW )=21.752 E(CDIH)=33.202 E(NOE )=25.848 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1695.189 E(kin)=824.562 temperature=1028.348 | | Etotal =870.628 grad(E)=95.400 E(BOND)=309.209 E(ANGL)=382.277 | | E(IMPR)=101.285 E(VDW )=22.289 E(CDIH)=36.845 E(NOE )=18.723 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1711.270 E(kin)=796.894 temperature=993.842 | | Etotal =914.376 grad(E)=99.738 E(BOND)=273.891 E(ANGL)=445.789 | | E(IMPR)=117.140 E(VDW )=20.837 E(CDIH)=37.553 E(NOE )=19.167 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1696.324 E(kin)=814.282 temperature=1015.528 | | Etotal =882.042 grad(E)=97.253 E(BOND)=270.864 E(ANGL)=426.579 | | E(IMPR)=105.213 E(VDW )=19.707 E(CDIH)=45.574 E(NOE )=14.104 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1694.532 E(kin)=793.221 temperature=989.261 | | Etotal =901.312 grad(E)=99.300 E(BOND)=273.537 E(ANGL)=428.804 | | E(IMPR)=126.595 E(VDW )=19.466 E(CDIH)=32.208 E(NOE )=20.702 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1699.126 E(kin)=748.244 temperature=933.169 | | Etotal =950.882 grad(E)=102.009 E(BOND)=345.536 E(ANGL)=412.620 | | E(IMPR)=113.457 E(VDW )=18.390 E(CDIH)=31.691 E(NOE )=29.188 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1698.420 E(kin)=827.325 temperature=1031.794 | | Etotal =871.094 grad(E)=99.888 E(BOND)=289.204 E(ANGL)=413.657 | | E(IMPR)=111.662 E(VDW )=17.992 E(CDIH)=27.982 E(NOE )=10.597 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1649.817 E(kin)=857.664 temperature=1069.632 | | Etotal =792.152 grad(E)=86.985 E(BOND)=291.340 E(ANGL)=342.770 | | E(IMPR)=98.327 E(VDW )=17.669 E(CDIH)=24.384 E(NOE )=17.662 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1669.133 E(kin)=773.245 temperature=964.348 | | Etotal =895.888 grad(E)=100.548 E(BOND)=289.966 E(ANGL)=423.633 | | E(IMPR)=113.091 E(VDW )=17.994 E(CDIH)=33.808 E(NOE )=17.396 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1672.528 E(kin)=847.489 temperature=1056.941 | | Etotal =825.039 grad(E)=94.763 E(BOND)=261.741 E(ANGL)=382.229 | | E(IMPR)=110.386 E(VDW )=17.608 E(CDIH)=33.656 E(NOE )=19.421 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1685.754 E(kin)=766.345 temperature=955.744 | | Etotal =919.409 grad(E)=105.086 E(BOND)=314.899 E(ANGL)=426.602 | | E(IMPR)=104.013 E(VDW )=16.306 E(CDIH)=29.503 E(NOE )=28.086 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1681.804 E(kin)=762.980 temperature=951.546 | | Etotal =918.824 grad(E)=101.549 E(BOND)=302.146 E(ANGL)=430.709 | | E(IMPR)=121.756 E(VDW )=13.991 E(CDIH)=30.113 E(NOE )=20.110 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1672.029 E(kin)=784.909 temperature=978.896 | | Etotal =887.119 grad(E)=99.208 E(BOND)=269.152 E(ANGL)=418.706 | | E(IMPR)=136.472 E(VDW )=14.391 E(CDIH)=27.954 E(NOE )=20.444 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1662.353 E(kin)=789.639 temperature=984.794 | | Etotal =872.714 grad(E)=96.983 E(BOND)=328.267 E(ANGL)=392.198 | | E(IMPR)=78.134 E(VDW )=14.755 E(CDIH)=37.148 E(NOE )=22.212 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1685.252 E(kin)=775.744 temperature=967.465 | | Etotal =909.508 grad(E)=101.468 E(BOND)=306.049 E(ANGL)=441.279 | | E(IMPR)=88.466 E(VDW )=15.277 E(CDIH)=33.011 E(NOE )=25.427 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1690.648 E(kin)=783.793 temperature=977.503 | | Etotal =906.856 grad(E)=99.791 E(BOND)=317.152 E(ANGL)=410.453 | | E(IMPR)=109.503 E(VDW )=15.442 E(CDIH)=29.946 E(NOE )=24.360 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1695.989 E(kin)=783.540 temperature=977.188 | | Etotal =912.448 grad(E)=101.527 E(BOND)=310.755 E(ANGL)=429.588 | | E(IMPR)=108.473 E(VDW )=16.324 E(CDIH)=34.504 E(NOE )=12.804 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1690.608 E(kin)=801.205 temperature=999.219 | | Etotal =889.403 grad(E)=100.538 E(BOND)=301.714 E(ANGL)=411.684 | | E(IMPR)=103.186 E(VDW )=15.861 E(CDIH)=33.593 E(NOE )=23.365 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1685.039 E(kin)=782.142 temperature=975.445 | | Etotal =902.896 grad(E)=99.872 E(BOND)=333.929 E(ANGL)=391.114 | | E(IMPR)=107.349 E(VDW )=15.940 E(CDIH)=34.829 E(NOE )=19.734 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1691.716 E(kin)=744.422 temperature=928.402 | | Etotal =947.294 grad(E)=101.338 E(BOND)=337.068 E(ANGL)=417.320 | | E(IMPR)=117.843 E(VDW )=14.718 E(CDIH)=33.582 E(NOE )=26.762 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1707.710 E(kin)=768.062 temperature=957.885 | | Etotal =939.648 grad(E)=103.496 E(BOND)=369.091 E(ANGL)=388.819 | | E(IMPR)=117.272 E(VDW )=13.438 E(CDIH)=26.534 E(NOE )=24.494 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1711.742 E(kin)=800.313 temperature=998.106 | | Etotal =911.430 grad(E)=103.897 E(BOND)=325.257 E(ANGL)=409.247 | | E(IMPR)=114.255 E(VDW )=12.977 E(CDIH)=28.062 E(NOE )=21.632 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1708.302 E(kin)=783.787 temperature=977.496 | | Etotal =924.515 grad(E)=101.102 E(BOND)=308.704 E(ANGL)=413.588 | | E(IMPR)=125.424 E(VDW )=13.138 E(CDIH)=31.228 E(NOE )=32.432 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1709.718 E(kin)=798.077 temperature=995.318 | | Etotal =911.641 grad(E)=101.469 E(BOND)=290.914 E(ANGL)=404.445 | | E(IMPR)=142.392 E(VDW )=13.882 E(CDIH)=29.418 E(NOE )=30.590 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1714.635 E(kin)=807.775 temperature=1007.412 | | Etotal =906.861 grad(E)=101.769 E(BOND)=298.710 E(ANGL)=438.380 | | E(IMPR)=104.434 E(VDW )=15.247 E(CDIH)=30.140 E(NOE )=19.950 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1702.998 E(kin)=826.543 temperature=1030.819 | | Etotal =876.455 grad(E)=98.028 E(BOND)=289.036 E(ANGL)=381.997 | | E(IMPR)=120.858 E(VDW )=15.005 E(CDIH)=33.541 E(NOE )=36.018 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1710.262 E(kin)=817.860 temperature=1019.990 | | Etotal =892.402 grad(E)=103.061 E(BOND)=299.480 E(ANGL)=404.279 | | E(IMPR)=117.332 E(VDW )=15.535 E(CDIH)=32.277 E(NOE )=23.500 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1719.220 E(kin)=756.107 temperature=942.975 | | Etotal =963.113 grad(E)=103.864 E(BOND)=342.290 E(ANGL)=439.389 | | E(IMPR)=115.004 E(VDW )=14.752 E(CDIH)=30.801 E(NOE )=20.878 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1687.059 E(kin)=773.209 temperature=964.303 | | Etotal =913.850 grad(E)=101.621 E(BOND)=306.755 E(ANGL)=430.498 | | E(IMPR)=115.027 E(VDW )=16.116 E(CDIH)=32.356 E(NOE )=13.098 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1682.792 E(kin)=859.659 temperature=1072.119 | | Etotal =823.133 grad(E)=93.667 E(BOND)=284.913 E(ANGL)=359.452 | | E(IMPR)=102.545 E(VDW )=17.981 E(CDIH)=39.694 E(NOE )=18.548 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1713.370 E(kin)=790.373 temperature=985.710 | | Etotal =922.997 grad(E)=103.119 E(BOND)=324.159 E(ANGL)=391.593 | | E(IMPR)=134.727 E(VDW )=18.569 E(CDIH)=34.632 E(NOE )=19.317 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1711.489 E(kin)=790.850 temperature=986.305 | | Etotal =920.638 grad(E)=105.355 E(BOND)=273.024 E(ANGL)=422.113 | | E(IMPR)=148.898 E(VDW )=18.676 E(CDIH)=40.473 E(NOE )=17.455 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1709.236 E(kin)=795.400 temperature=991.979 | | Etotal =913.835 grad(E)=103.810 E(BOND)=321.008 E(ANGL)=385.057 | | E(IMPR)=134.650 E(VDW )=17.891 E(CDIH)=39.857 E(NOE )=15.374 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1698.916 E(kin)=837.937 temperature=1045.029 | | Etotal =860.979 grad(E)=97.351 E(BOND)=268.292 E(ANGL)=404.159 | | E(IMPR)=115.742 E(VDW )=18.579 E(CDIH)=34.021 E(NOE )=20.186 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1718.146 E(kin)=799.739 temperature=997.390 | | Etotal =918.408 grad(E)=99.650 E(BOND)=292.130 E(ANGL)=435.930 | | E(IMPR)=100.949 E(VDW )=18.538 E(CDIH)=41.287 E(NOE )=29.574 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1719.686 E(kin)=797.836 temperature=995.017 | | Etotal =921.849 grad(E)=100.539 E(BOND)=319.207 E(ANGL)=395.692 | | E(IMPR)=115.395 E(VDW )=17.198 E(CDIH)=53.329 E(NOE )=21.028 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1736.059 E(kin)=791.671 temperature=987.328 | | Etotal =944.388 grad(E)=99.601 E(BOND)=299.820 E(ANGL)=453.452 | | E(IMPR)=93.976 E(VDW )=16.377 E(CDIH)=61.608 E(NOE )=19.156 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1725.944 E(kin)=783.130 temperature=976.676 | | Etotal =942.814 grad(E)=101.490 E(BOND)=305.281 E(ANGL)=410.182 | | E(IMPR)=126.667 E(VDW )=16.108 E(CDIH)=54.073 E(NOE )=30.503 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1712.570 E(kin)=806.480 temperature=1005.797 | | Etotal =906.090 grad(E)=99.701 E(BOND)=305.900 E(ANGL)=389.337 | | E(IMPR)=112.636 E(VDW )=15.411 E(CDIH)=59.055 E(NOE )=23.751 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1742.046 E(kin)=755.373 temperature=942.059 | | Etotal =986.673 grad(E)=101.314 E(BOND)=359.157 E(ANGL)=410.590 | | E(IMPR)=120.332 E(VDW )=15.024 E(CDIH)=62.425 E(NOE )=19.145 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1741.773 E(kin)=817.627 temperature=1019.700 | | Etotal =924.146 grad(E)=99.469 E(BOND)=303.968 E(ANGL)=414.173 | | E(IMPR)=108.413 E(VDW )=14.628 E(CDIH)=59.967 E(NOE )=22.997 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1734.909 E(kin)=823.746 temperature=1027.330 | | Etotal =911.164 grad(E)=100.308 E(BOND)=295.235 E(ANGL)=413.735 | | E(IMPR)=110.984 E(VDW )=14.582 E(CDIH)=56.706 E(NOE )=19.922 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1724.235 E(kin)=760.754 temperature=948.770 | | Etotal =963.481 grad(E)=102.818 E(BOND)=319.559 E(ANGL)=410.204 | | E(IMPR)=149.680 E(VDW )=16.445 E(CDIH)=48.214 E(NOE )=19.379 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1722.078 E(kin)=814.833 temperature=1016.214 | | Etotal =907.246 grad(E)=98.810 E(BOND)=287.870 E(ANGL)=421.240 | | E(IMPR)=119.867 E(VDW )=18.141 E(CDIH)=44.982 E(NOE )=15.146 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1682.793 E(kin)=839.691 temperature=1047.216 | | Etotal =843.102 grad(E)=96.916 E(BOND)=312.052 E(ANGL)=367.942 | | E(IMPR)=92.321 E(VDW )=18.396 E(CDIH)=37.446 E(NOE )=14.946 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1688.297 E(kin)=804.713 temperature=1003.593 | | Etotal =883.584 grad(E)=98.783 E(BOND)=311.644 E(ANGL)=410.804 | | E(IMPR)=87.224 E(VDW )=18.177 E(CDIH)=32.062 E(NOE )=23.673 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1700.222 E(kin)=789.646 temperature=984.803 | | Etotal =910.576 grad(E)=98.481 E(BOND)=325.785 E(ANGL)=378.251 | | E(IMPR)=119.104 E(VDW )=18.501 E(CDIH)=31.703 E(NOE )=37.232 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1707.408 E(kin)=808.640 temperature=1008.492 | | Etotal =898.768 grad(E)=95.778 E(BOND)=305.972 E(ANGL)=393.538 | | E(IMPR)=122.794 E(VDW )=18.582 E(CDIH)=32.843 E(NOE )=25.039 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1723.590 E(kin)=757.329 temperature=944.499 | | Etotal =966.261 grad(E)=100.213 E(BOND)=366.964 E(ANGL)=406.982 | | E(IMPR)=112.328 E(VDW )=18.827 E(CDIH)=36.371 E(NOE )=24.788 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1719.890 E(kin)=831.020 temperature=1036.403 | | Etotal =888.870 grad(E)=101.479 E(BOND)=243.814 E(ANGL)=466.365 | | E(IMPR)=108.671 E(VDW )=17.435 E(CDIH)=34.394 E(NOE )=18.190 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1710.319 E(kin)=750.164 temperature=935.563 | | Etotal =960.155 grad(E)=101.598 E(BOND)=324.100 E(ANGL)=441.623 | | E(IMPR)=117.547 E(VDW )=17.680 E(CDIH)=31.732 E(NOE )=27.472 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1693.756 E(kin)=770.917 temperature=961.445 | | Etotal =922.839 grad(E)=95.830 E(BOND)=306.735 E(ANGL)=415.626 | | E(IMPR)=120.011 E(VDW )=17.418 E(CDIH)=34.555 E(NOE )=28.493 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1691.940 E(kin)=818.475 temperature=1020.757 | | Etotal =873.465 grad(E)=93.019 E(BOND)=277.069 E(ANGL)=414.922 | | E(IMPR)=100.771 E(VDW )=18.044 E(CDIH)=41.761 E(NOE )=20.897 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1692.715 E(kin)=817.278 temperature=1019.264 | | Etotal =875.437 grad(E)=95.381 E(BOND)=269.687 E(ANGL)=408.934 | | E(IMPR)=120.906 E(VDW )=18.197 E(CDIH)=37.112 E(NOE )=20.602 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1721.321 E(kin)=760.252 temperature=948.144 | | Etotal =961.069 grad(E)=102.666 E(BOND)=302.704 E(ANGL)=442.235 | | E(IMPR)=141.083 E(VDW )=17.723 E(CDIH)=35.220 E(NOE )=22.105 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1719.597 E(kin)=777.578 temperature=969.752 | | Etotal =942.019 grad(E)=99.571 E(BOND)=311.902 E(ANGL)=439.316 | | E(IMPR)=122.096 E(VDW )=17.518 E(CDIH)=33.592 E(NOE )=17.595 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1681.030 E(kin)=798.480 temperature=995.820 | | Etotal =882.550 grad(E)=93.593 E(BOND)=285.885 E(ANGL)=394.953 | | E(IMPR)=123.391 E(VDW )=16.618 E(CDIH)=36.526 E(NOE )=25.177 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1687.970 E(kin)=773.381 temperature=964.518 | | Etotal =914.589 grad(E)=97.656 E(BOND)=294.832 E(ANGL)=418.978 | | E(IMPR)=114.486 E(VDW )=15.498 E(CDIH)=33.306 E(NOE )=37.490 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1713.998 E(kin)=806.289 temperature=1005.559 | | Etotal =907.709 grad(E)=97.441 E(BOND)=288.647 E(ANGL)=414.479 | | E(IMPR)=129.751 E(VDW )=16.844 E(CDIH)=35.823 E(NOE )=22.164 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1726.762 E(kin)=817.687 temperature=1019.774 | | Etotal =909.074 grad(E)=97.497 E(BOND)=287.546 E(ANGL)=403.230 | | E(IMPR)=128.141 E(VDW )=18.730 E(CDIH)=46.738 E(NOE )=24.689 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1716.530 E(kin)=766.504 temperature=955.941 | | Etotal =950.026 grad(E)=97.406 E(BOND)=313.079 E(ANGL)=408.120 | | E(IMPR)=140.471 E(VDW )=18.838 E(CDIH)=43.565 E(NOE )=25.954 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1703.588 E(kin)=787.845 temperature=982.557 | | Etotal =915.743 grad(E)=99.037 E(BOND)=299.650 E(ANGL)=407.321 | | E(IMPR)=115.929 E(VDW )=18.098 E(CDIH)=43.915 E(NOE )=30.830 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1681.346 E(kin)=754.407 temperature=940.855 | | Etotal =926.939 grad(E)=99.745 E(BOND)=258.007 E(ANGL)=461.162 | | E(IMPR)=134.546 E(VDW )=17.559 E(CDIH)=39.630 E(NOE )=16.035 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1716.816 E(kin)=787.285 temperature=981.858 | | Etotal =929.531 grad(E)=100.385 E(BOND)=318.888 E(ANGL)=415.026 | | E(IMPR)=114.101 E(VDW )=16.570 E(CDIH)=47.104 E(NOE )=17.842 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1697.471 E(kin)=786.196 temperature=980.501 | | Etotal =911.274 grad(E)=100.754 E(BOND)=306.925 E(ANGL)=398.655 | | E(IMPR)=129.355 E(VDW )=15.918 E(CDIH)=43.360 E(NOE )=17.061 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1702.409 E(kin)=856.123 temperature=1067.709 | | Etotal =846.286 grad(E)=96.652 E(BOND)=320.503 E(ANGL)=332.245 | | E(IMPR)=112.890 E(VDW )=17.565 E(CDIH)=38.011 E(NOE )=25.072 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1709.408 E(kin)=740.972 temperature=924.099 | | Etotal =968.436 grad(E)=99.745 E(BOND)=314.399 E(ANGL)=449.377 | | E(IMPR)=124.900 E(VDW )=19.545 E(CDIH)=37.347 E(NOE )=22.867 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1726.828 E(kin)=784.917 temperature=978.905 | | Etotal =941.912 grad(E)=103.381 E(BOND)=352.712 E(ANGL)=379.062 | | E(IMPR)=131.742 E(VDW )=21.129 E(CDIH)=38.924 E(NOE )=18.343 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1732.551 E(kin)=837.592 temperature=1044.598 | | Etotal =894.959 grad(E)=98.851 E(BOND)=274.642 E(ANGL)=433.598 | | E(IMPR)=104.407 E(VDW )=23.301 E(CDIH)=40.377 E(NOE )=18.634 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1734.629 E(kin)=747.689 temperature=932.476 | | Etotal =986.940 grad(E)=104.799 E(BOND)=315.629 E(ANGL)=459.526 | | E(IMPR)=125.604 E(VDW )=24.432 E(CDIH)=40.130 E(NOE )=21.619 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1722.660 E(kin)=839.266 temperature=1046.686 | | Etotal =883.394 grad(E)=96.044 E(BOND)=274.051 E(ANGL)=413.634 | | E(IMPR)=114.244 E(VDW )=24.308 E(CDIH)=35.915 E(NOE )=21.242 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1715.298 E(kin)=810.827 temperature=1011.219 | | Etotal =904.470 grad(E)=98.037 E(BOND)=304.473 E(ANGL)=421.607 | | E(IMPR)=95.376 E(VDW )=23.345 E(CDIH)=39.163 E(NOE )=20.505 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1711.309 E(kin)=812.328 temperature=1013.091 | | Etotal =898.981 grad(E)=97.386 E(BOND)=260.584 E(ANGL)=447.336 | | E(IMPR)=107.559 E(VDW )=24.257 E(CDIH)=43.089 E(NOE )=16.155 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1736.678 E(kin)=828.541 temperature=1033.311 | | Etotal =908.137 grad(E)=99.977 E(BOND)=304.954 E(ANGL)=388.416 | | E(IMPR)=116.224 E(VDW )=22.896 E(CDIH)=47.236 E(NOE )=28.410 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1740.806 E(kin)=773.092 temperature=964.158 | | Etotal =967.714 grad(E)=104.070 E(BOND)=297.294 E(ANGL)=444.801 | | E(IMPR)=140.478 E(VDW )=22.643 E(CDIH)=50.422 E(NOE )=12.075 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1744.055 E(kin)=796.091 temperature=992.841 | | Etotal =947.963 grad(E)=102.723 E(BOND)=279.171 E(ANGL)=442.132 | | E(IMPR)=140.884 E(VDW )=20.814 E(CDIH)=48.618 E(NOE )=16.345 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1744.438 E(kin)=768.817 temperature=958.826 | | Etotal =975.621 grad(E)=105.360 E(BOND)=305.661 E(ANGL)=470.568 | | E(IMPR)=116.554 E(VDW )=19.973 E(CDIH)=47.765 E(NOE )=15.099 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1727.640 E(kin)=808.929 temperature=1008.852 | | Etotal =918.711 grad(E)=96.915 E(BOND)=324.297 E(ANGL)=410.785 | | E(IMPR)=105.415 E(VDW )=19.738 E(CDIH)=43.863 E(NOE )=14.612 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1683.547 E(kin)=761.184 temperature=949.306 | | Etotal =922.363 grad(E)=99.727 E(BOND)=276.235 E(ANGL)=444.851 | | E(IMPR)=124.793 E(VDW )=19.047 E(CDIH)=34.328 E(NOE )=23.109 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1688.934 E(kin)=813.545 temperature=1014.608 | | Etotal =875.389 grad(E)=99.586 E(BOND)=261.895 E(ANGL)=429.278 | | E(IMPR)=119.791 E(VDW )=17.200 E(CDIH)=28.262 E(NOE )=18.962 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1701.163 E(kin)=793.580 temperature=989.709 | | Etotal =907.583 grad(E)=100.602 E(BOND)=324.758 E(ANGL)=408.371 | | E(IMPR)=97.455 E(VDW )=17.627 E(CDIH)=34.803 E(NOE )=24.570 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1711.420 E(kin)=769.270 temperature=959.391 | | Etotal =942.150 grad(E)=100.917 E(BOND)=325.643 E(ANGL)=431.695 | | E(IMPR)=106.697 E(VDW )=16.005 E(CDIH)=41.693 E(NOE )=20.418 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1715.400 E(kin)=782.712 temperature=976.155 | | Etotal =932.688 grad(E)=103.368 E(BOND)=302.317 E(ANGL)=444.915 | | E(IMPR)=112.952 E(VDW )=16.296 E(CDIH)=35.714 E(NOE )=20.494 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1713.634 E(kin)=782.442 temperature=975.818 | | Etotal =931.192 grad(E)=104.719 E(BOND)=300.030 E(ANGL)=453.747 | | E(IMPR)=104.024 E(VDW )=16.158 E(CDIH)=39.798 E(NOE )=17.435 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1687.176 E(kin)=811.600 temperature=1012.183 | | Etotal =875.576 grad(E)=96.616 E(BOND)=287.115 E(ANGL)=449.018 | | E(IMPR)=77.575 E(VDW )=14.953 E(CDIH)=36.146 E(NOE )=10.768 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1677.432 E(kin)=769.391 temperature=959.542 | | Etotal =908.041 grad(E)=98.947 E(BOND)=330.596 E(ANGL)=415.306 | | E(IMPR)=100.307 E(VDW )=15.920 E(CDIH)=27.675 E(NOE )=18.236 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2721.196 E(kin)=776.287 temperature=968.142 | | Etotal =1944.909 grad(E)=111.687 E(BOND)=318.930 E(ANGL)=401.867 | | E(IMPR)=119.057 E(VDW )=10.358 E(CDIH)=1070.999 E(NOE )=23.699 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1504.692 E(kin)=790.013 temperature=985.261 | | Etotal =714.678 grad(E)=73.243 E(BOND)=183.764 E(ANGL)=336.434 | | E(IMPR)=83.598 E(VDW )=11.253 E(CDIH)=30.295 E(NOE )=69.334 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03712 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1508.519 E(kin)=790.013 temperature=985.261 | | Etotal =718.506 grad(E)=73.243 E(BOND)=183.764 E(ANGL)=336.434 | | E(IMPR)=83.598 E(VDW )=15.081 E(CDIH)=30.295 E(NOE )=69.334 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1523.985 E(kin)=700.114 temperature=873.143 | | Etotal =823.871 grad(E)=77.177 E(BOND)=220.773 E(ANGL)=368.207 | | E(IMPR)=81.858 E(VDW )=25.890 E(CDIH)=54.358 E(NOE )=72.785 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970159 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1533.237 E(kin)=700.114 temperature=873.143 | | Etotal =833.123 grad(E)=77.179 E(BOND)=220.773 E(ANGL)=368.207 | | E(IMPR)=81.858 E(VDW )=35.142 E(CDIH)=54.358 E(NOE )=72.785 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1419.816 E(kin)=715.733 temperature=892.622 | | Etotal =704.083 grad(E)=71.968 E(BOND)=167.165 E(ANGL)=318.451 | | E(IMPR)=85.134 E(VDW )=34.278 E(CDIH)=37.317 E(NOE )=61.738 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05014 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1432.045 E(kin)=715.733 temperature=892.622 | | Etotal =716.313 grad(E)=71.973 E(BOND)=167.165 E(ANGL)=318.451 | | E(IMPR)=85.134 E(VDW )=46.507 E(CDIH)=37.317 E(NOE )=61.738 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1399.316 E(kin)=642.192 temperature=800.906 | | Etotal =757.124 grad(E)=78.786 E(BOND)=213.753 E(ANGL)=316.767 | | E(IMPR)=80.937 E(VDW )=44.038 E(CDIH)=43.055 E(NOE )=58.574 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00113 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1415.115 E(kin)=642.192 temperature=800.906 | | Etotal =772.924 grad(E)=78.787 E(BOND)=213.753 E(ANGL)=316.767 | | E(IMPR)=80.937 E(VDW )=59.837 E(CDIH)=43.055 E(NOE )=58.574 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1282.741 E(kin)=589.455 temperature=735.135 | | Etotal =693.286 grad(E)=76.943 E(BOND)=204.524 E(ANGL)=288.549 | | E(IMPR)=74.199 E(VDW )=24.213 E(CDIH)=32.612 E(NOE )=69.190 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980180 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1290.283 E(kin)=589.455 temperature=735.135 | | Etotal =700.828 grad(E)=76.944 E(BOND)=204.524 E(ANGL)=288.549 | | E(IMPR)=74.199 E(VDW )=31.755 E(CDIH)=32.612 E(NOE )=69.190 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1170.715 E(kin)=577.930 temperature=720.762 | | Etotal =592.786 grad(E)=74.116 E(BOND)=185.065 E(ANGL)=231.791 | | E(IMPR)=78.162 E(VDW )=24.788 E(CDIH)=14.852 E(NOE )=58.129 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02966 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1178.289 E(kin)=577.930 temperature=720.762 | | Etotal =600.360 grad(E)=74.124 E(BOND)=185.065 E(ANGL)=231.791 | | E(IMPR)=78.162 E(VDW )=32.362 E(CDIH)=14.852 E(NOE )=58.129 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1131.324 E(kin)=505.799 temperature=630.804 | | Etotal =625.525 grad(E)=74.798 E(BOND)=189.090 E(ANGL)=245.814 | | E(IMPR)=70.975 E(VDW )=35.431 E(CDIH)=16.030 E(NOE )=68.185 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970468 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1142.239 E(kin)=505.799 temperature=630.804 | | Etotal =636.440 grad(E)=74.804 E(BOND)=189.090 E(ANGL)=245.814 | | E(IMPR)=70.975 E(VDW )=46.346 E(CDIH)=16.030 E(NOE )=68.185 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1041.901 E(kin)=502.572 temperature=626.780 | | Etotal =539.329 grad(E)=65.857 E(BOND)=134.294 E(ANGL)=235.459 | | E(IMPR)=52.089 E(VDW )=29.436 E(CDIH)=32.419 E(NOE )=55.632 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04463 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1049.804 E(kin)=502.572 temperature=626.780 | | Etotal =547.232 grad(E)=65.867 E(BOND)=134.294 E(ANGL)=235.459 | | E(IMPR)=52.089 E(VDW )=37.339 E(CDIH)=32.419 E(NOE )=55.632 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=980.007 E(kin)=435.383 temperature=542.986 | | Etotal =544.624 grad(E)=63.755 E(BOND)=149.187 E(ANGL)=234.703 | | E(IMPR)=47.412 E(VDW )=33.147 E(CDIH)=16.850 E(NOE )=63.325 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987247 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=988.726 E(kin)=435.383 temperature=542.986 | | Etotal =553.343 grad(E)=63.750 E(BOND)=149.187 E(ANGL)=234.703 | | E(IMPR)=47.412 E(VDW )=41.866 E(CDIH)=16.850 E(NOE )=63.325 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=916.689 E(kin)=398.729 temperature=497.273 | | Etotal =517.960 grad(E)=65.165 E(BOND)=134.380 E(ANGL)=224.872 | | E(IMPR)=47.731 E(VDW )=35.075 E(CDIH)=26.668 E(NOE )=49.234 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994546 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=926.064 E(kin)=398.729 temperature=497.273 | | Etotal =527.334 grad(E)=65.171 E(BOND)=134.380 E(ANGL)=224.872 | | E(IMPR)=47.731 E(VDW )=44.449 E(CDIH)=26.668 E(NOE )=49.234 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=853.514 E(kin)=348.956 temperature=435.199 | | Etotal =504.558 grad(E)=62.921 E(BOND)=137.707 E(ANGL)=211.633 | | E(IMPR)=42.679 E(VDW )=36.231 E(CDIH)=14.718 E(NOE )=61.590 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967109 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=861.640 E(kin)=348.956 temperature=435.199 | | Etotal =512.684 grad(E)=62.949 E(BOND)=137.707 E(ANGL)=211.633 | | E(IMPR)=42.679 E(VDW )=44.356 E(CDIH)=14.718 E(NOE )=61.590 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=753.877 E(kin)=304.164 temperature=379.337 | | Etotal =449.713 grad(E)=59.488 E(BOND)=108.174 E(ANGL)=177.912 | | E(IMPR)=50.339 E(VDW )=28.269 E(CDIH)=16.273 E(NOE )=68.745 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948342 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=759.041 E(kin)=304.164 temperature=379.337 | | Etotal =454.877 grad(E)=59.524 E(BOND)=108.174 E(ANGL)=177.912 | | E(IMPR)=50.339 E(VDW )=33.433 E(CDIH)=16.273 E(NOE )=68.745 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=668.734 E(kin)=287.054 temperature=357.998 | | Etotal =381.680 grad(E)=55.983 E(BOND)=102.339 E(ANGL)=148.270 | | E(IMPR)=31.560 E(VDW )=14.471 E(CDIH)=16.775 E(NOE )=68.265 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02285 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=669.884 E(kin)=287.054 temperature=357.998 | | Etotal =382.830 grad(E)=55.989 E(BOND)=102.339 E(ANGL)=148.270 | | E(IMPR)=31.560 E(VDW )=15.620 E(CDIH)=16.775 E(NOE )=68.265 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=595.975 E(kin)=254.773 temperature=317.738 | | Etotal =341.203 grad(E)=52.411 E(BOND)=74.438 E(ANGL)=133.982 | | E(IMPR)=35.431 E(VDW )=18.597 E(CDIH)=13.317 E(NOE )=65.438 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05913 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=597.310 E(kin)=254.773 temperature=317.738 | | Etotal =342.537 grad(E)=52.432 E(BOND)=74.438 E(ANGL)=133.982 | | E(IMPR)=35.431 E(VDW )=19.931 E(CDIH)=13.317 E(NOE )=65.438 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=507.364 E(kin)=206.898 temperature=258.032 | | Etotal =300.466 grad(E)=50.183 E(BOND)=66.884 E(ANGL)=111.771 | | E(IMPR)=28.000 E(VDW )=18.663 E(CDIH)=17.293 E(NOE )=57.855 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03213 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=509.517 E(kin)=206.898 temperature=258.032 | | Etotal =302.619 grad(E)=50.181 E(BOND)=66.884 E(ANGL)=111.771 | | E(IMPR)=28.000 E(VDW )=20.816 E(CDIH)=17.293 E(NOE )=57.855 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=429.122 E(kin)=150.665 temperature=187.901 | | Etotal =278.458 grad(E)=46.144 E(BOND)=69.076 E(ANGL)=97.067 | | E(IMPR)=21.905 E(VDW )=12.235 E(CDIH)=10.535 E(NOE )=67.640 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.939504 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=427.235 E(kin)=150.665 temperature=187.901 | | Etotal =276.570 grad(E)=46.114 E(BOND)=69.076 E(ANGL)=97.067 | | E(IMPR)=21.905 E(VDW )=10.347 E(CDIH)=10.535 E(NOE )=67.640 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=348.629 E(kin)=118.413 temperature=147.678 | | Etotal =230.216 grad(E)=40.458 E(BOND)=52.398 E(ANGL)=73.420 | | E(IMPR)=22.422 E(VDW )=6.903 E(CDIH)=8.504 E(NOE )=66.569 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984521 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.921 E(kin)=118.413 temperature=147.678 | | Etotal =228.508 grad(E)=40.467 E(BOND)=52.398 E(ANGL)=73.420 | | E(IMPR)=22.422 E(VDW )=5.196 E(CDIH)=8.504 E(NOE )=66.569 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.746 E(kin)=77.240 temperature=96.329 | | Etotal =186.507 grad(E)=33.180 E(BOND)=31.820 E(ANGL)=62.539 | | E(IMPR)=14.628 E(VDW )=4.158 E(CDIH)=15.273 E(NOE )=58.088 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963292 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =134.353 grad(E)=3.455 E(BOND)=5.323 E(ANGL)=24.160 | | E(IMPR)=4.342 E(VDW )=29.645 E(CDIH)=11.885 E(NOE )=58.998 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =127.623 grad(E)=2.748 E(BOND)=5.471 E(ANGL)=23.255 | | E(IMPR)=3.660 E(VDW )=24.124 E(CDIH)=10.065 E(NOE )=61.049 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =123.620 grad(E)=1.909 E(BOND)=5.180 E(ANGL)=22.462 | | E(IMPR)=3.375 E(VDW )=21.297 E(CDIH)=9.866 E(NOE )=61.439 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =120.936 grad(E)=1.205 E(BOND)=4.760 E(ANGL)=21.237 | | E(IMPR)=3.244 E(VDW )=20.121 E(CDIH)=10.808 E(NOE )=60.767 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =119.607 grad(E)=1.437 E(BOND)=4.383 E(ANGL)=20.446 | | E(IMPR)=3.156 E(VDW )=19.349 E(CDIH)=11.109 E(NOE )=61.164 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =118.231 grad(E)=1.305 E(BOND)=4.456 E(ANGL)=19.699 | | E(IMPR)=2.957 E(VDW )=18.341 E(CDIH)=11.037 E(NOE )=61.742 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =117.302 grad(E)=1.115 E(BOND)=4.034 E(ANGL)=19.446 | | E(IMPR)=2.833 E(VDW )=18.153 E(CDIH)=10.672 E(NOE )=62.164 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =116.441 grad(E)=0.834 E(BOND)=4.091 E(ANGL)=19.184 | | E(IMPR)=2.825 E(VDW )=17.541 E(CDIH)=10.290 E(NOE )=62.510 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =115.665 grad(E)=0.821 E(BOND)=3.859 E(ANGL)=18.656 | | E(IMPR)=2.828 E(VDW )=17.443 E(CDIH)=10.261 E(NOE )=62.618 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =115.053 grad(E)=0.759 E(BOND)=4.025 E(ANGL)=18.790 | | E(IMPR)=2.809 E(VDW )=17.132 E(CDIH)=10.809 E(NOE )=61.487 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =114.568 grad(E)=0.777 E(BOND)=4.133 E(ANGL)=18.943 | | E(IMPR)=2.891 E(VDW )=16.910 E(CDIH)=11.135 E(NOE )=60.555 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.114 grad(E)=0.496 E(BOND)=4.127 E(ANGL)=19.040 | | E(IMPR)=2.928 E(VDW )=16.294 E(CDIH)=11.170 E(NOE )=60.555 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =113.748 grad(E)=0.727 E(BOND)=4.089 E(ANGL)=19.066 | | E(IMPR)=2.958 E(VDW )=16.214 E(CDIH)=10.916 E(NOE )=60.504 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =113.359 grad(E)=0.884 E(BOND)=3.980 E(ANGL)=18.901 | | E(IMPR)=3.022 E(VDW )=16.209 E(CDIH)=11.054 E(NOE )=60.192 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =112.964 grad(E)=0.677 E(BOND)=3.718 E(ANGL)=18.408 | | E(IMPR)=3.021 E(VDW )=16.105 E(CDIH)=11.281 E(NOE )=60.430 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =112.649 grad(E)=0.536 E(BOND)=3.734 E(ANGL)=18.366 | | E(IMPR)=2.945 E(VDW )=16.186 E(CDIH)=11.241 E(NOE )=60.177 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =112.372 grad(E)=0.482 E(BOND)=3.909 E(ANGL)=18.457 | | E(IMPR)=2.947 E(VDW )=15.989 E(CDIH)=11.294 E(NOE )=59.775 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =112.204 grad(E)=0.441 E(BOND)=3.908 E(ANGL)=18.645 | | E(IMPR)=3.008 E(VDW )=15.685 E(CDIH)=11.411 E(NOE )=59.547 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.081 grad(E)=0.417 E(BOND)=3.903 E(ANGL)=18.779 | | E(IMPR)=2.948 E(VDW )=15.578 E(CDIH)=11.346 E(NOE )=59.527 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.959 grad(E)=0.407 E(BOND)=3.832 E(ANGL)=18.672 | | E(IMPR)=2.909 E(VDW )=15.637 E(CDIH)=11.198 E(NOE )=59.711 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =111.839 grad(E)=0.337 E(BOND)=3.746 E(ANGL)=18.343 | | E(IMPR)=2.907 E(VDW )=15.768 E(CDIH)=11.191 E(NOE )=59.884 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.752 grad(E)=0.260 E(BOND)=3.834 E(ANGL)=18.337 | | E(IMPR)=2.928 E(VDW )=15.601 E(CDIH)=11.162 E(NOE )=59.888 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.690 grad(E)=0.265 E(BOND)=3.840 E(ANGL)=18.258 | | E(IMPR)=2.904 E(VDW )=15.678 E(CDIH)=11.099 E(NOE )=59.910 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.611 grad(E)=0.373 E(BOND)=3.814 E(ANGL)=18.365 | | E(IMPR)=2.894 E(VDW )=15.592 E(CDIH)=11.116 E(NOE )=59.830 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =111.520 grad(E)=0.295 E(BOND)=3.766 E(ANGL)=18.457 | | E(IMPR)=2.946 E(VDW )=15.462 E(CDIH)=11.151 E(NOE )=59.737 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =111.428 grad(E)=0.241 E(BOND)=3.814 E(ANGL)=18.551 | | E(IMPR)=2.926 E(VDW )=15.430 E(CDIH)=11.098 E(NOE )=59.609 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =111.322 grad(E)=0.366 E(BOND)=3.822 E(ANGL)=18.478 | | E(IMPR)=2.945 E(VDW )=15.527 E(CDIH)=11.078 E(NOE )=59.471 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =111.206 grad(E)=0.330 E(BOND)=3.869 E(ANGL)=18.197 | | E(IMPR)=2.972 E(VDW )=15.727 E(CDIH)=11.094 E(NOE )=59.348 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =111.119 grad(E)=0.381 E(BOND)=3.778 E(ANGL)=18.032 | | E(IMPR)=3.024 E(VDW )=15.931 E(CDIH)=11.121 E(NOE )=59.232 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =110.986 grad(E)=0.385 E(BOND)=3.620 E(ANGL)=18.152 | | E(IMPR)=3.080 E(VDW )=16.036 E(CDIH)=11.218 E(NOE )=58.879 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.856 grad(E)=0.459 E(BOND)=3.612 E(ANGL)=18.198 | | E(IMPR)=3.146 E(VDW )=15.966 E(CDIH)=11.273 E(NOE )=58.662 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =110.710 grad(E)=0.341 E(BOND)=3.755 E(ANGL)=18.324 | | E(IMPR)=3.214 E(VDW )=15.938 E(CDIH)=11.246 E(NOE )=58.234 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =110.592 grad(E)=0.355 E(BOND)=3.797 E(ANGL)=18.415 | | E(IMPR)=3.204 E(VDW )=16.068 E(CDIH)=11.206 E(NOE )=57.902 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.476 grad(E)=0.479 E(BOND)=3.791 E(ANGL)=18.279 | | E(IMPR)=3.260 E(VDW )=16.149 E(CDIH)=11.179 E(NOE )=57.818 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.395 grad(E)=0.381 E(BOND)=3.717 E(ANGL)=18.192 | | E(IMPR)=3.269 E(VDW )=16.131 E(CDIH)=11.121 E(NOE )=57.964 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =110.326 grad(E)=0.196 E(BOND)=3.598 E(ANGL)=18.147 | | E(IMPR)=3.233 E(VDW )=16.138 E(CDIH)=10.814 E(NOE )=58.396 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0001 ----------------------- | Etotal =110.281 grad(E)=0.279 E(BOND)=3.549 E(ANGL)=18.203 | | E(IMPR)=3.168 E(VDW )=16.063 E(CDIH)=10.549 E(NOE )=58.749 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =110.209 grad(E)=0.318 E(BOND)=3.528 E(ANGL)=18.193 | | E(IMPR)=3.181 E(VDW )=15.930 E(CDIH)=10.528 E(NOE )=58.850 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =110.142 grad(E)=0.274 E(BOND)=3.593 E(ANGL)=18.172 | | E(IMPR)=3.182 E(VDW )=15.843 E(CDIH)=10.582 E(NOE )=58.771 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =110.082 grad(E)=0.210 E(BOND)=3.621 E(ANGL)=18.110 | | E(IMPR)=3.227 E(VDW )=15.921 E(CDIH)=10.558 E(NOE )=58.645 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.100 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.100 E(NOE)= 42.525 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.850498E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.626 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.439 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.319 Energy= 0.033 C= 1.000 Equil= -31.762 Delta= -10.443 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.687 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.68715 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.364846E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.490 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.489618 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.385 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.384926 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_17.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_17.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 18.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.139980977E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.19849 -0.25238 0.19177 ang. mom. [amu A/ps] : 29370.63431 -5457.83980 57831.46815 kin. ener. [Kcal/mol] : 4.49635 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1544.615 E(kin)=765.087 temperature=954.174 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1910.813 E(kin)=749.262 temperature=934.438 | | Etotal =1161.551 grad(E)=60.950 E(BOND)=220.933 E(ANGL)=417.149 | | E(IMPR)=93.514 E(VDW )=12.787 E(CDIH)=134.935 E(NOE )=282.234 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1843.112 E(kin)=793.836 temperature=990.028 | | Etotal =1049.276 grad(E)=58.203 E(BOND)=240.373 E(ANGL)=374.261 | | E(IMPR)=107.790 E(VDW )=14.226 E(CDIH)=116.488 E(NOE )=196.138 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1818.774 E(kin)=797.749 temperature=994.909 | | Etotal =1021.024 grad(E)=57.224 E(BOND)=222.212 E(ANGL)=411.169 | | E(IMPR)=84.050 E(VDW )=17.088 E(CDIH)=122.730 E(NOE )=163.775 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1782.119 E(kin)=817.457 temperature=1019.487 | | Etotal =964.662 grad(E)=55.764 E(BOND)=195.742 E(ANGL)=385.362 | | E(IMPR)=97.736 E(VDW )=20.922 E(CDIH)=93.385 E(NOE )=171.516 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1762.695 E(kin)=796.009 temperature=992.738 | | Etotal =966.686 grad(E)=56.620 E(BOND)=201.171 E(ANGL)=367.288 | | E(IMPR)=107.213 E(VDW )=23.819 E(CDIH)=107.202 E(NOE )=159.993 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1736.682 E(kin)=781.287 temperature=974.377 | | Etotal =955.396 grad(E)=52.096 E(BOND)=184.237 E(ANGL)=401.331 | | E(IMPR)=80.836 E(VDW )=27.461 E(CDIH)=105.758 E(NOE )=155.774 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1726.839 E(kin)=810.668 temperature=1011.021 | | Etotal =916.171 grad(E)=56.368 E(BOND)=192.516 E(ANGL)=343.305 | | E(IMPR)=81.140 E(VDW )=33.235 E(CDIH)=91.280 E(NOE )=174.696 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1691.536 E(kin)=749.601 temperature=934.861 | | Etotal =941.935 grad(E)=58.586 E(BOND)=209.950 E(ANGL)=362.005 | | E(IMPR)=95.364 E(VDW )=36.596 E(CDIH)=88.520 E(NOE )=149.499 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1778.121 E(kin)=821.571 temperature=1024.618 | | Etotal =956.550 grad(E)=55.409 E(BOND)=209.653 E(ANGL)=363.617 | | E(IMPR)=77.076 E(VDW )=36.731 E(CDIH)=104.127 E(NOE )=165.347 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1746.336 E(kin)=772.542 temperature=963.471 | | Etotal =973.795 grad(E)=56.899 E(BOND)=202.000 E(ANGL)=404.387 | | E(IMPR)=70.062 E(VDW )=34.446 E(CDIH)=107.050 E(NOE )=155.849 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1719.368 E(kin)=818.696 temperature=1021.033 | | Etotal =900.672 grad(E)=54.700 E(BOND)=176.212 E(ANGL)=347.234 | | E(IMPR)=84.067 E(VDW )=29.771 E(CDIH)=100.486 E(NOE )=162.903 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1717.842 E(kin)=819.724 temperature=1022.314 | | Etotal =898.118 grad(E)=54.790 E(BOND)=198.311 E(ANGL)=357.452 | | E(IMPR)=80.419 E(VDW )=28.603 E(CDIH)=95.416 E(NOE )=137.917 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1726.078 E(kin)=798.735 temperature=996.138 | | Etotal =927.342 grad(E)=56.410 E(BOND)=229.101 E(ANGL)=353.124 | | E(IMPR)=95.182 E(VDW )=29.046 E(CDIH)=86.643 E(NOE )=134.246 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1722.461 E(kin)=837.509 temperature=1044.495 | | Etotal =884.952 grad(E)=55.153 E(BOND)=196.796 E(ANGL)=348.654 | | E(IMPR)=95.401 E(VDW )=27.559 E(CDIH)=84.195 E(NOE )=132.347 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1705.152 E(kin)=842.726 temperature=1051.001 | | Etotal =862.427 grad(E)=53.745 E(BOND)=190.274 E(ANGL)=359.149 | | E(IMPR)=88.243 E(VDW )=26.215 E(CDIH)=88.157 E(NOE )=110.390 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1702.429 E(kin)=797.281 temperature=994.325 | | Etotal =905.148 grad(E)=58.977 E(BOND)=214.626 E(ANGL)=348.981 | | E(IMPR)=63.702 E(VDW )=24.917 E(CDIH)=112.507 E(NOE )=140.415 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1729.698 E(kin)=830.654 temperature=1035.946 | | Etotal =899.044 grad(E)=55.733 E(BOND)=200.592 E(ANGL)=338.264 | | E(IMPR)=80.923 E(VDW )=22.209 E(CDIH)=106.205 E(NOE )=150.851 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1677.812 E(kin)=768.044 temperature=957.862 | | Etotal =909.768 grad(E)=57.036 E(BOND)=214.428 E(ANGL)=388.217 | | E(IMPR)=84.334 E(VDW )=24.284 E(CDIH)=80.551 E(NOE )=117.953 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1635.463 E(kin)=831.405 temperature=1036.882 | | Etotal =804.058 grad(E)=54.611 E(BOND)=178.172 E(ANGL)=317.690 | | E(IMPR)=78.796 E(VDW )=25.185 E(CDIH)=71.525 E(NOE )=132.691 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1639.826 E(kin)=778.957 temperature=971.473 | | Etotal =860.869 grad(E)=56.235 E(BOND)=195.264 E(ANGL)=363.313 | | E(IMPR)=87.340 E(VDW )=24.858 E(CDIH)=74.635 E(NOE )=115.458 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1641.075 E(kin)=786.005 temperature=980.262 | | Etotal =855.070 grad(E)=55.687 E(BOND)=193.825 E(ANGL)=350.298 | | E(IMPR)=88.389 E(VDW )=26.545 E(CDIH)=73.623 E(NOE )=122.391 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1658.956 E(kin)=826.906 temperature=1031.272 | | Etotal =832.050 grad(E)=56.692 E(BOND)=204.491 E(ANGL)=337.403 | | E(IMPR)=84.249 E(VDW )=31.319 E(CDIH)=68.561 E(NOE )=106.026 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1677.664 E(kin)=808.842 temperature=1008.743 | | Etotal =868.822 grad(E)=55.081 E(BOND)=179.488 E(ANGL)=379.823 | | E(IMPR)=87.217 E(VDW )=35.002 E(CDIH)=63.620 E(NOE )=123.673 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1682.921 E(kin)=820.575 temperature=1023.376 | | Etotal =862.346 grad(E)=54.508 E(BOND)=198.652 E(ANGL)=352.525 | | E(IMPR)=97.855 E(VDW )=36.259 E(CDIH)=70.964 E(NOE )=106.090 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1681.762 E(kin)=784.608 temperature=978.520 | | Etotal =897.154 grad(E)=59.918 E(BOND)=243.363 E(ANGL)=408.125 | | E(IMPR)=101.371 E(VDW )=36.717 E(CDIH)=71.597 E(NOE )=35.982 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1639.753 E(kin)=803.221 temperature=1001.733 | | Etotal =836.532 grad(E)=55.327 E(BOND)=185.852 E(ANGL)=422.044 | | E(IMPR)=77.396 E(VDW )=37.637 E(CDIH)=72.855 E(NOE )=40.748 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1578.865 E(kin)=794.191 temperature=990.472 | | Etotal =784.674 grad(E)=57.441 E(BOND)=208.416 E(ANGL)=358.674 | | E(IMPR)=113.935 E(VDW )=35.358 E(CDIH)=47.896 E(NOE )=20.395 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1514.839 E(kin)=849.476 temperature=1059.419 | | Etotal =665.364 grad(E)=52.415 E(BOND)=188.982 E(ANGL)=318.054 | | E(IMPR)=66.895 E(VDW )=33.813 E(CDIH)=32.193 E(NOE )=25.428 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1495.188 E(kin)=800.267 temperature=998.049 | | Etotal =694.921 grad(E)=53.225 E(BOND)=185.842 E(ANGL)=344.821 | | E(IMPR)=66.602 E(VDW )=30.117 E(CDIH)=44.375 E(NOE )=23.163 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1496.237 E(kin)=788.427 temperature=983.283 | | Etotal =707.809 grad(E)=53.960 E(BOND)=185.896 E(ANGL)=316.742 | | E(IMPR)=83.634 E(VDW )=32.565 E(CDIH)=54.883 E(NOE )=34.089 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1535.669 E(kin)=823.815 temperature=1027.416 | | Etotal =711.854 grad(E)=55.218 E(BOND)=189.721 E(ANGL)=331.451 | | E(IMPR)=72.999 E(VDW )=35.455 E(CDIH)=55.829 E(NOE )=26.401 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1517.483 E(kin)=816.533 temperature=1018.335 | | Etotal =700.950 grad(E)=54.037 E(BOND)=197.664 E(ANGL)=316.807 | | E(IMPR)=76.527 E(VDW )=39.422 E(CDIH)=35.897 E(NOE )=34.633 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1534.416 E(kin)=794.221 temperature=990.509 | | Etotal =740.195 grad(E)=54.961 E(BOND)=204.903 E(ANGL)=343.546 | | E(IMPR)=83.717 E(VDW )=40.508 E(CDIH)=44.491 E(NOE )=23.029 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1562.426 E(kin)=812.954 temperature=1013.872 | | Etotal =749.471 grad(E)=57.414 E(BOND)=212.711 E(ANGL)=344.439 | | E(IMPR)=83.762 E(VDW )=38.379 E(CDIH)=50.035 E(NOE )=20.146 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1547.216 E(kin)=800.948 temperature=998.898 | | Etotal =746.267 grad(E)=56.287 E(BOND)=202.309 E(ANGL)=371.404 | | E(IMPR)=70.031 E(VDW )=37.930 E(CDIH)=44.818 E(NOE )=19.775 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1492.036 E(kin)=799.011 temperature=996.482 | | Etotal =693.025 grad(E)=55.931 E(BOND)=211.086 E(ANGL)=320.172 | | E(IMPR)=67.836 E(VDW )=37.594 E(CDIH)=32.657 E(NOE )=23.679 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1478.683 E(kin)=796.148 temperature=992.911 | | Etotal =682.536 grad(E)=56.554 E(BOND)=198.540 E(ANGL)=302.576 | | E(IMPR)=68.396 E(VDW )=35.144 E(CDIH)=33.100 E(NOE )=44.780 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1527.884 E(kin)=798.445 temperature=995.776 | | Etotal =729.440 grad(E)=56.754 E(BOND)=223.546 E(ANGL)=306.369 | | E(IMPR)=78.993 E(VDW )=33.355 E(CDIH)=42.578 E(NOE )=44.599 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1524.195 E(kin)=824.689 temperature=1028.506 | | Etotal =699.506 grad(E)=54.562 E(BOND)=170.774 E(ANGL)=345.700 | | E(IMPR)=67.694 E(VDW )=31.136 E(CDIH)=50.719 E(NOE )=33.482 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1523.190 E(kin)=819.497 temperature=1022.031 | | Etotal =703.693 grad(E)=56.543 E(BOND)=212.709 E(ANGL)=301.730 | | E(IMPR)=79.656 E(VDW )=28.507 E(CDIH)=39.326 E(NOE )=41.766 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1509.156 E(kin)=836.452 temperature=1043.177 | | Etotal =672.704 grad(E)=54.611 E(BOND)=180.179 E(ANGL)=325.693 | | E(IMPR)=76.150 E(VDW )=30.723 E(CDIH)=33.354 E(NOE )=26.604 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1523.000 E(kin)=819.022 temperature=1021.439 | | Etotal =703.978 grad(E)=57.443 E(BOND)=195.201 E(ANGL)=316.494 | | E(IMPR)=83.835 E(VDW )=36.664 E(CDIH)=28.173 E(NOE )=43.611 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1583.721 E(kin)=794.493 temperature=990.848 | | Etotal =789.228 grad(E)=60.798 E(BOND)=245.363 E(ANGL)=331.088 | | E(IMPR)=91.895 E(VDW )=39.724 E(CDIH)=38.454 E(NOE )=42.704 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1556.216 E(kin)=818.038 temperature=1020.212 | | Etotal =738.178 grad(E)=55.154 E(BOND)=218.562 E(ANGL)=330.671 | | E(IMPR)=83.841 E(VDW )=38.261 E(CDIH)=32.699 E(NOE )=34.145 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1529.403 E(kin)=780.818 temperature=973.793 | | Etotal =748.585 grad(E)=56.144 E(BOND)=198.656 E(ANGL)=353.235 | | E(IMPR)=71.235 E(VDW )=38.484 E(CDIH)=48.255 E(NOE )=38.720 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1548.706 E(kin)=798.546 temperature=995.903 | | Etotal =750.159 grad(E)=56.064 E(BOND)=204.323 E(ANGL)=349.114 | | E(IMPR)=88.300 E(VDW )=42.938 E(CDIH)=49.834 E(NOE )=15.650 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1540.121 E(kin)=804.812 temperature=1003.717 | | Etotal =735.309 grad(E)=55.497 E(BOND)=206.565 E(ANGL)=331.168 | | E(IMPR)=75.350 E(VDW )=41.177 E(CDIH)=58.235 E(NOE )=22.813 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1583.022 E(kin)=795.793 temperature=992.469 | | Etotal =787.229 grad(E)=59.001 E(BOND)=215.879 E(ANGL)=355.789 | | E(IMPR)=81.682 E(VDW )=39.683 E(CDIH)=75.193 E(NOE )=19.003 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1574.965 E(kin)=764.834 temperature=953.858 | | Etotal =810.131 grad(E)=59.527 E(BOND)=224.094 E(ANGL)=374.820 | | E(IMPR)=78.175 E(VDW )=41.336 E(CDIH)=71.928 E(NOE )=19.779 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1596.763 E(kin)=818.215 temperature=1020.433 | | Etotal =778.548 grad(E)=56.323 E(BOND)=187.450 E(ANGL)=353.668 | | E(IMPR)=91.208 E(VDW )=44.008 E(CDIH)=73.273 E(NOE )=28.942 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1597.148 E(kin)=811.543 temperature=1012.112 | | Etotal =785.605 grad(E)=55.592 E(BOND)=172.834 E(ANGL)=380.191 | | E(IMPR)=88.070 E(VDW )=51.365 E(CDIH)=66.334 E(NOE )=26.810 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1573.797 E(kin)=771.787 temperature=962.530 | | Etotal =802.010 grad(E)=58.936 E(BOND)=203.823 E(ANGL)=384.085 | | E(IMPR)=78.166 E(VDW )=54.686 E(CDIH)=60.614 E(NOE )=20.636 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1577.505 E(kin)=806.720 temperature=1006.096 | | Etotal =770.785 grad(E)=58.412 E(BOND)=216.392 E(ANGL)=364.515 | | E(IMPR)=71.096 E(VDW )=54.204 E(CDIH)=38.558 E(NOE )=26.021 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1594.822 E(kin)=819.607 temperature=1022.168 | | Etotal =775.215 grad(E)=59.295 E(BOND)=236.764 E(ANGL)=375.141 | | E(IMPR)=68.288 E(VDW )=50.695 E(CDIH)=29.369 E(NOE )=14.957 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1633.138 E(kin)=819.651 temperature=1022.223 | | Etotal =813.487 grad(E)=59.698 E(BOND)=210.784 E(ANGL)=383.617 | | E(IMPR)=98.633 E(VDW )=49.762 E(CDIH)=41.992 E(NOE )=28.698 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1630.666 E(kin)=810.999 temperature=1011.433 | | Etotal =819.668 grad(E)=59.089 E(BOND)=224.098 E(ANGL)=380.774 | | E(IMPR)=90.816 E(VDW )=48.420 E(CDIH)=57.657 E(NOE )=17.903 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1594.246 E(kin)=849.082 temperature=1058.928 | | Etotal =745.164 grad(E)=57.296 E(BOND)=210.675 E(ANGL)=341.121 | | E(IMPR)=83.057 E(VDW )=41.323 E(CDIH)=40.663 E(NOE )=28.324 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1545.096 E(kin)=805.291 temperature=1004.315 | | Etotal =739.805 grad(E)=58.176 E(BOND)=221.470 E(ANGL)=366.222 | | E(IMPR)=68.721 E(VDW )=35.203 E(CDIH)=23.097 E(NOE )=25.091 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1566.126 E(kin)=787.463 temperature=982.081 | | Etotal =778.663 grad(E)=56.506 E(BOND)=209.882 E(ANGL)=370.954 | | E(IMPR)=88.991 E(VDW )=34.057 E(CDIH)=46.660 E(NOE )=28.118 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1565.679 E(kin)=790.514 temperature=985.885 | | Etotal =775.165 grad(E)=59.583 E(BOND)=240.401 E(ANGL)=351.663 | | E(IMPR)=77.941 E(VDW )=33.524 E(CDIH)=50.379 E(NOE )=21.257 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1620.334 E(kin)=778.205 temperature=970.535 | | Etotal =842.129 grad(E)=58.988 E(BOND)=209.852 E(ANGL)=404.976 | | E(IMPR)=111.052 E(VDW )=34.779 E(CDIH)=52.440 E(NOE )=29.030 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1643.396 E(kin)=773.828 temperature=965.075 | | Etotal =869.568 grad(E)=60.858 E(BOND)=204.627 E(ANGL)=428.031 | | E(IMPR)=111.580 E(VDW )=33.315 E(CDIH)=62.855 E(NOE )=29.161 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1588.825 E(kin)=805.740 temperature=1004.875 | | Etotal =783.085 grad(E)=58.251 E(BOND)=194.720 E(ANGL)=366.946 | | E(IMPR)=92.489 E(VDW )=32.123 E(CDIH)=51.770 E(NOE )=45.037 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1627.764 E(kin)=837.413 temperature=1044.375 | | Etotal =790.350 grad(E)=59.723 E(BOND)=212.354 E(ANGL)=378.157 | | E(IMPR)=76.318 E(VDW )=35.215 E(CDIH)=50.092 E(NOE )=38.213 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1632.808 E(kin)=778.693 temperature=971.143 | | Etotal =854.115 grad(E)=61.173 E(BOND)=241.380 E(ANGL)=406.562 | | E(IMPR)=91.241 E(VDW )=37.475 E(CDIH)=43.397 E(NOE )=34.059 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1624.421 E(kin)=772.900 temperature=963.919 | | Etotal =851.521 grad(E)=61.676 E(BOND)=217.875 E(ANGL)=431.448 | | E(IMPR)=106.789 E(VDW )=37.452 E(CDIH)=47.136 E(NOE )=10.821 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1644.849 E(kin)=795.635 temperature=992.272 | | Etotal =849.213 grad(E)=65.771 E(BOND)=258.293 E(ANGL)=402.167 | | E(IMPR)=87.495 E(VDW )=33.971 E(CDIH)=29.929 E(NOE )=37.358 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1590.182 E(kin)=788.448 temperature=983.309 | | Etotal =801.734 grad(E)=62.838 E(BOND)=257.597 E(ANGL)=363.937 | | E(IMPR)=91.426 E(VDW )=29.768 E(CDIH)=30.615 E(NOE )=28.391 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1570.420 E(kin)=784.985 temperature=978.990 | | Etotal =785.435 grad(E)=63.020 E(BOND)=250.443 E(ANGL)=359.266 | | E(IMPR)=89.021 E(VDW )=27.102 E(CDIH)=37.483 E(NOE )=22.120 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1593.376 E(kin)=841.314 temperature=1049.240 | | Etotal =752.063 grad(E)=58.844 E(BOND)=210.103 E(ANGL)=365.671 | | E(IMPR)=88.117 E(VDW )=25.074 E(CDIH)=29.836 E(NOE )=33.261 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1632.198 E(kin)=798.726 temperature=996.127 | | Etotal =833.472 grad(E)=63.404 E(BOND)=276.973 E(ANGL)=382.954 | | E(IMPR)=82.714 E(VDW )=24.665 E(CDIH)=41.213 E(NOE )=24.954 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1576.073 E(kin)=782.306 temperature=975.649 | | Etotal =793.767 grad(E)=62.544 E(BOND)=253.492 E(ANGL)=366.125 | | E(IMPR)=81.579 E(VDW )=25.198 E(CDIH)=51.778 E(NOE )=15.594 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1558.517 E(kin)=796.788 temperature=993.709 | | Etotal =761.730 grad(E)=61.389 E(BOND)=275.403 E(ANGL)=355.395 | | E(IMPR)=57.786 E(VDW )=25.611 E(CDIH)=31.252 E(NOE )=16.284 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1527.140 E(kin)=762.153 temperature=950.516 | | Etotal =764.986 grad(E)=62.932 E(BOND)=226.308 E(ANGL)=364.098 | | E(IMPR)=89.608 E(VDW )=24.722 E(CDIH)=29.652 E(NOE )=30.599 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1600.820 E(kin)=808.867 temperature=1008.775 | | Etotal =791.953 grad(E)=61.852 E(BOND)=241.174 E(ANGL)=379.329 | | E(IMPR)=82.761 E(VDW )=23.209 E(CDIH)=43.937 E(NOE )=21.543 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1587.261 E(kin)=836.015 temperature=1042.631 | | Etotal =751.246 grad(E)=57.934 E(BOND)=228.542 E(ANGL)=355.943 | | E(IMPR)=87.949 E(VDW )=22.923 E(CDIH)=36.251 E(NOE )=19.638 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1575.689 E(kin)=817.622 temperature=1019.693 | | Etotal =758.068 grad(E)=59.817 E(BOND)=195.079 E(ANGL)=386.385 | | E(IMPR)=88.681 E(VDW )=26.825 E(CDIH)=40.950 E(NOE )=20.147 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1596.845 E(kin)=788.966 temperature=983.955 | | Etotal =807.879 grad(E)=63.524 E(BOND)=237.673 E(ANGL)=385.775 | | E(IMPR)=84.820 E(VDW )=26.439 E(CDIH)=54.777 E(NOE )=18.397 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1564.636 E(kin)=837.291 temperature=1044.223 | | Etotal =727.346 grad(E)=60.566 E(BOND)=223.587 E(ANGL)=334.511 | | E(IMPR)=75.918 E(VDW )=23.210 E(CDIH)=50.451 E(NOE )=19.669 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1573.200 E(kin)=790.269 temperature=985.579 | | Etotal =782.932 grad(E)=62.536 E(BOND)=216.316 E(ANGL)=385.888 | | E(IMPR)=87.975 E(VDW )=20.688 E(CDIH)=40.918 E(NOE )=31.146 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1579.827 E(kin)=844.207 temperature=1052.849 | | Etotal =735.620 grad(E)=61.943 E(BOND)=239.994 E(ANGL)=353.012 | | E(IMPR)=76.475 E(VDW )=18.678 E(CDIH)=27.871 E(NOE )=19.591 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1556.576 E(kin)=776.267 temperature=968.117 | | Etotal =780.309 grad(E)=61.885 E(BOND)=234.318 E(ANGL)=372.244 | | E(IMPR)=86.167 E(VDW )=16.967 E(CDIH)=35.595 E(NOE )=35.018 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1577.756 E(kin)=776.122 temperature=967.936 | | Etotal =801.634 grad(E)=63.338 E(BOND)=235.222 E(ANGL)=395.071 | | E(IMPR)=87.785 E(VDW )=16.325 E(CDIH)=36.467 E(NOE )=30.764 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1564.397 E(kin)=815.279 temperature=1016.770 | | Etotal =749.118 grad(E)=61.567 E(BOND)=221.309 E(ANGL)=370.502 | | E(IMPR)=84.697 E(VDW )=14.640 E(CDIH)=30.415 E(NOE )=27.556 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1573.723 E(kin)=756.771 temperature=943.803 | | Etotal =816.951 grad(E)=62.656 E(BOND)=254.689 E(ANGL)=378.361 | | E(IMPR)=105.142 E(VDW )=15.172 E(CDIH)=34.937 E(NOE )=28.650 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1567.743 E(kin)=829.343 temperature=1034.311 | | Etotal =738.400 grad(E)=57.467 E(BOND)=219.501 E(ANGL)=319.278 | | E(IMPR)=110.538 E(VDW )=15.181 E(CDIH)=49.745 E(NOE )=24.157 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1605.661 E(kin)=804.284 temperature=1003.059 | | Etotal =801.377 grad(E)=62.146 E(BOND)=247.686 E(ANGL)=382.898 | | E(IMPR)=76.809 E(VDW )=15.479 E(CDIH)=63.210 E(NOE )=15.294 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1636.544 E(kin)=820.541 temperature=1023.334 | | Etotal =816.003 grad(E)=62.007 E(BOND)=243.764 E(ANGL)=387.051 | | E(IMPR)=91.675 E(VDW )=17.925 E(CDIH)=62.244 E(NOE )=13.343 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1625.393 E(kin)=842.691 temperature=1050.958 | | Etotal =782.702 grad(E)=59.328 E(BOND)=201.469 E(ANGL)=385.997 | | E(IMPR)=100.925 E(VDW )=18.328 E(CDIH)=40.025 E(NOE )=35.958 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1597.280 E(kin)=759.432 temperature=947.122 | | Etotal =837.848 grad(E)=64.601 E(BOND)=260.818 E(ANGL)=381.162 | | E(IMPR)=79.875 E(VDW )=18.813 E(CDIH)=48.945 E(NOE )=48.235 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1607.008 E(kin)=836.467 temperature=1043.195 | | Etotal =770.542 grad(E)=58.648 E(BOND)=241.471 E(ANGL)=362.104 | | E(IMPR)=80.987 E(VDW )=17.946 E(CDIH)=46.712 E(NOE )=21.320 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1629.063 E(kin)=756.704 temperature=943.719 | | Etotal =872.360 grad(E)=64.902 E(BOND)=277.907 E(ANGL)=399.874 | | E(IMPR)=100.285 E(VDW )=17.131 E(CDIH)=42.892 E(NOE )=34.271 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1578.407 E(kin)=842.734 temperature=1051.011 | | Etotal =735.673 grad(E)=61.545 E(BOND)=238.439 E(ANGL)=341.508 | | E(IMPR)=69.666 E(VDW )=17.991 E(CDIH)=33.378 E(NOE )=34.692 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1543.001 E(kin)=777.021 temperature=969.058 | | Etotal =765.980 grad(E)=63.565 E(BOND)=240.055 E(ANGL)=371.308 | | E(IMPR)=81.434 E(VDW )=15.684 E(CDIH)=36.162 E(NOE )=21.337 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1549.269 E(kin)=800.160 temperature=997.915 | | Etotal =749.109 grad(E)=61.067 E(BOND)=230.762 E(ANGL)=369.329 | | E(IMPR)=71.650 E(VDW )=14.752 E(CDIH)=22.069 E(NOE )=40.547 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1563.039 E(kin)=773.064 temperature=964.122 | | Etotal =789.975 grad(E)=61.293 E(BOND)=258.661 E(ANGL)=367.584 | | E(IMPR)=100.315 E(VDW )=14.671 E(CDIH)=29.114 E(NOE )=19.629 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1577.779 E(kin)=775.393 temperature=967.027 | | Etotal =802.386 grad(E)=60.517 E(BOND)=254.470 E(ANGL)=368.487 | | E(IMPR)=113.394 E(VDW )=16.546 E(CDIH)=28.868 E(NOE )=20.621 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1585.192 E(kin)=801.978 temperature=1000.183 | | Etotal =783.214 grad(E)=59.147 E(BOND)=247.373 E(ANGL)=358.308 | | E(IMPR)=108.430 E(VDW )=19.225 E(CDIH)=29.396 E(NOE )=20.480 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1597.672 E(kin)=767.482 temperature=957.161 | | Etotal =830.190 grad(E)=63.348 E(BOND)=278.505 E(ANGL)=403.030 | | E(IMPR)=94.474 E(VDW )=21.219 E(CDIH)=15.556 E(NOE )=17.405 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1578.008 E(kin)=837.197 temperature=1044.106 | | Etotal =740.810 grad(E)=60.264 E(BOND)=235.680 E(ANGL)=362.093 | | E(IMPR)=84.122 E(VDW )=23.906 E(CDIH)=19.380 E(NOE )=15.629 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1606.342 E(kin)=778.558 temperature=970.974 | | Etotal =827.784 grad(E)=61.183 E(BOND)=225.943 E(ANGL)=452.468 | | E(IMPR)=81.421 E(VDW )=28.289 E(CDIH)=21.094 E(NOE )=18.569 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1567.807 E(kin)=812.357 temperature=1013.127 | | Etotal =755.450 grad(E)=60.798 E(BOND)=259.224 E(ANGL)=347.754 | | E(IMPR)=79.487 E(VDW )=32.548 E(CDIH)=17.069 E(NOE )=19.369 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1577.885 E(kin)=804.002 temperature=1002.707 | | Etotal =773.883 grad(E)=60.581 E(BOND)=238.156 E(ANGL)=371.440 | | E(IMPR)=98.780 E(VDW )=38.456 E(CDIH)=16.598 E(NOE )=10.453 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1614.941 E(kin)=765.401 temperature=954.565 | | Etotal =849.541 grad(E)=64.220 E(BOND)=246.814 E(ANGL)=416.184 | | E(IMPR)=80.823 E(VDW )=42.377 E(CDIH)=31.721 E(NOE )=31.622 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1624.346 E(kin)=829.428 temperature=1034.416 | | Etotal =794.918 grad(E)=59.891 E(BOND)=209.731 E(ANGL)=402.978 | | E(IMPR)=85.108 E(VDW )=42.835 E(CDIH)=27.837 E(NOE )=26.429 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1621.883 E(kin)=780.356 temperature=973.216 | | Etotal =841.528 grad(E)=62.480 E(BOND)=274.280 E(ANGL)=380.118 | | E(IMPR)=108.536 E(VDW )=38.941 E(CDIH)=17.458 E(NOE )=22.194 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1580.203 E(kin)=812.413 temperature=1013.197 | | Etotal =767.789 grad(E)=61.607 E(BOND)=245.471 E(ANGL)=349.532 | | E(IMPR)=86.590 E(VDW )=37.114 E(CDIH)=26.546 E(NOE )=22.536 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1593.962 E(kin)=792.560 temperature=988.437 | | Etotal =801.402 grad(E)=62.414 E(BOND)=239.508 E(ANGL)=394.291 | | E(IMPR)=81.766 E(VDW )=35.097 E(CDIH)=37.113 E(NOE )=13.626 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1587.976 E(kin)=800.705 temperature=998.595 | | Etotal =787.271 grad(E)=62.023 E(BOND)=263.816 E(ANGL)=365.999 | | E(IMPR)=73.616 E(VDW )=31.939 E(CDIH)=32.000 E(NOE )=19.901 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1562.245 E(kin)=787.750 temperature=982.438 | | Etotal =774.495 grad(E)=62.185 E(BOND)=247.749 E(ANGL)=380.219 | | E(IMPR)=77.425 E(VDW )=29.975 E(CDIH)=19.805 E(NOE )=19.322 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1578.346 E(kin)=776.736 temperature=968.702 | | Etotal =801.609 grad(E)=62.280 E(BOND)=265.183 E(ANGL)=360.121 | | E(IMPR)=85.676 E(VDW )=30.892 E(CDIH)=28.844 E(NOE )=30.894 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1579.841 E(kin)=808.672 temperature=1008.530 | | Etotal =771.169 grad(E)=61.572 E(BOND)=259.349 E(ANGL)=343.915 | | E(IMPR)=83.035 E(VDW )=30.022 E(CDIH)=20.829 E(NOE )=34.019 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1589.243 E(kin)=821.693 temperature=1024.770 | | Etotal =767.550 grad(E)=61.617 E(BOND)=243.123 E(ANGL)=348.202 | | E(IMPR)=72.415 E(VDW )=30.062 E(CDIH)=32.451 E(NOE )=41.298 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1586.467 E(kin)=782.902 temperature=976.392 | | Etotal =803.565 grad(E)=62.813 E(BOND)=258.769 E(ANGL)=382.598 | | E(IMPR)=87.220 E(VDW )=26.059 E(CDIH)=28.182 E(NOE )=20.738 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1562.067 E(kin)=816.947 temperature=1018.851 | | Etotal =745.120 grad(E)=60.779 E(BOND)=229.609 E(ANGL)=365.100 | | E(IMPR)=88.440 E(VDW )=23.562 E(CDIH)=24.110 E(NOE )=14.299 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1526.919 E(kin)=828.899 temperature=1033.757 | | Etotal =698.020 grad(E)=62.759 E(BOND)=221.729 E(ANGL)=337.869 | | E(IMPR)=69.437 E(VDW )=21.756 E(CDIH)=25.815 E(NOE )=21.414 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1531.929 E(kin)=808.159 temperature=1007.891 | | Etotal =723.770 grad(E)=63.000 E(BOND)=248.119 E(ANGL)=353.236 | | E(IMPR)=70.158 E(VDW )=22.303 E(CDIH)=17.284 E(NOE )=12.668 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1562.024 E(kin)=795.521 temperature=992.129 | | Etotal =766.503 grad(E)=64.572 E(BOND)=260.955 E(ANGL)=347.171 | | E(IMPR)=88.889 E(VDW )=20.835 E(CDIH)=24.455 E(NOE )=24.198 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1550.067 E(kin)=791.932 temperature=987.654 | | Etotal =758.135 grad(E)=61.178 E(BOND)=246.242 E(ANGL)=353.906 | | E(IMPR)=82.897 E(VDW )=19.037 E(CDIH)=21.869 E(NOE )=34.184 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1563.500 E(kin)=788.966 temperature=983.955 | | Etotal =774.534 grad(E)=64.135 E(BOND)=251.889 E(ANGL)=370.671 | | E(IMPR)=85.230 E(VDW )=17.020 E(CDIH)=26.497 E(NOE )=23.227 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1512.230 E(kin)=786.149 temperature=980.442 | | Etotal =726.081 grad(E)=60.558 E(BOND)=213.208 E(ANGL)=373.890 | | E(IMPR)=85.275 E(VDW )=16.836 E(CDIH)=20.515 E(NOE )=16.357 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1554.752 E(kin)=827.544 temperature=1032.067 | | Etotal =727.208 grad(E)=61.959 E(BOND)=230.789 E(ANGL)=361.312 | | E(IMPR)=85.774 E(VDW )=16.712 E(CDIH)=14.223 E(NOE )=18.398 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1547.011 E(kin)=804.399 temperature=1003.202 | | Etotal =742.612 grad(E)=60.891 E(BOND)=232.739 E(ANGL)=360.666 | | E(IMPR)=89.797 E(VDW )=16.389 E(CDIH)=23.816 E(NOE )=19.205 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1547.717 E(kin)=817.566 temperature=1019.623 | | Etotal =730.151 grad(E)=60.346 E(BOND)=212.542 E(ANGL)=391.809 | | E(IMPR)=78.535 E(VDW )=15.812 E(CDIH)=21.754 E(NOE )=9.699 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1564.347 E(kin)=812.779 temperature=1013.653 | | Etotal =751.568 grad(E)=60.495 E(BOND)=237.397 E(ANGL)=374.254 | | E(IMPR)=76.184 E(VDW )=15.833 E(CDIH)=20.476 E(NOE )=27.425 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1560.427 E(kin)=836.041 temperature=1042.664 | | Etotal =724.385 grad(E)=61.303 E(BOND)=230.446 E(ANGL)=360.716 | | E(IMPR)=66.725 E(VDW )=18.144 E(CDIH)=25.610 E(NOE )=22.744 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1576.384 E(kin)=812.701 temperature=1013.556 | | Etotal =763.683 grad(E)=61.829 E(BOND)=243.108 E(ANGL)=371.425 | | E(IMPR)=73.833 E(VDW )=20.943 E(CDIH)=28.912 E(NOE )=25.462 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1581.357 E(kin)=792.039 temperature=987.788 | | Etotal =789.317 grad(E)=60.311 E(BOND)=251.500 E(ANGL)=380.381 | | E(IMPR)=85.422 E(VDW )=21.934 E(CDIH)=22.791 E(NOE )=27.291 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1569.163 E(kin)=784.742 temperature=978.687 | | Etotal =784.420 grad(E)=65.157 E(BOND)=278.092 E(ANGL)=350.922 | | E(IMPR)=86.988 E(VDW )=22.795 E(CDIH)=23.217 E(NOE )=22.407 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1569.958 E(kin)=835.174 temperature=1041.583 | | Etotal =734.784 grad(E)=60.218 E(BOND)=237.798 E(ANGL)=344.192 | | E(IMPR)=88.428 E(VDW )=21.993 E(CDIH)=15.662 E(NOE )=26.711 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1565.111 E(kin)=782.398 temperature=975.764 | | Etotal =782.713 grad(E)=61.071 E(BOND)=246.398 E(ANGL)=376.003 | | E(IMPR)=101.633 E(VDW )=20.601 E(CDIH)=17.388 E(NOE )=20.690 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1567.902 E(kin)=771.545 temperature=962.228 | | Etotal =796.357 grad(E)=61.769 E(BOND)=248.288 E(ANGL)=404.790 | | E(IMPR)=76.355 E(VDW )=22.028 E(CDIH)=24.894 E(NOE )=20.003 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1581.757 E(kin)=810.791 temperature=1011.174 | | Etotal =770.966 grad(E)=62.424 E(BOND)=254.622 E(ANGL)=354.905 | | E(IMPR)=89.982 E(VDW )=19.534 E(CDIH)=31.318 E(NOE )=20.604 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1598.584 E(kin)=803.292 temperature=1001.821 | | Etotal =795.293 grad(E)=63.756 E(BOND)=261.711 E(ANGL)=386.802 | | E(IMPR)=87.944 E(VDW )=16.909 E(CDIH)=23.554 E(NOE )=18.374 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1587.810 E(kin)=814.260 temperature=1015.500 | | Etotal =773.550 grad(E)=62.425 E(BOND)=223.284 E(ANGL)=400.125 | | E(IMPR)=94.861 E(VDW )=15.461 E(CDIH)=16.388 E(NOE )=23.431 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1577.242 E(kin)=825.655 temperature=1029.711 | | Etotal =751.587 grad(E)=63.400 E(BOND)=256.739 E(ANGL)=375.028 | | E(IMPR)=70.881 E(VDW )=14.106 E(CDIH)=20.535 E(NOE )=14.299 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1565.475 E(kin)=776.362 temperature=968.236 | | Etotal =789.113 grad(E)=65.826 E(BOND)=266.574 E(ANGL)=365.463 | | E(IMPR)=95.782 E(VDW )=14.169 E(CDIH)=25.008 E(NOE )=22.117 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1565.570 E(kin)=784.483 temperature=978.364 | | Etotal =781.087 grad(E)=63.533 E(BOND)=266.767 E(ANGL)=354.135 | | E(IMPR)=105.878 E(VDW )=13.555 E(CDIH)=21.368 E(NOE )=19.383 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1554.754 E(kin)=767.560 temperature=957.258 | | Etotal =787.194 grad(E)=64.616 E(BOND)=269.592 E(ANGL)=363.432 | | E(IMPR)=97.655 E(VDW )=14.360 E(CDIH)=9.017 E(NOE )=33.138 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1540.724 E(kin)=784.186 temperature=977.993 | | Etotal =756.538 grad(E)=63.845 E(BOND)=251.879 E(ANGL)=370.924 | | E(IMPR)=83.095 E(VDW )=16.038 E(CDIH)=15.091 E(NOE )=19.511 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1581.318 E(kin)=802.972 temperature=1001.422 | | Etotal =778.346 grad(E)=66.034 E(BOND)=238.143 E(ANGL)=427.955 | | E(IMPR)=59.932 E(VDW )=17.267 E(CDIH)=26.132 E(NOE )=8.917 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1559.076 E(kin)=795.214 temperature=991.747 | | Etotal =763.862 grad(E)=63.263 E(BOND)=255.486 E(ANGL)=368.237 | | E(IMPR)=84.119 E(VDW )=17.356 E(CDIH)=16.999 E(NOE )=21.664 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1573.086 E(kin)=773.983 temperature=965.269 | | Etotal =799.103 grad(E)=64.506 E(BOND)=255.059 E(ANGL)=401.574 | | E(IMPR)=97.807 E(VDW )=17.626 E(CDIH)=14.399 E(NOE )=12.638 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1572.748 E(kin)=790.007 temperature=985.253 | | Etotal =782.741 grad(E)=66.707 E(BOND)=248.994 E(ANGL)=397.787 | | E(IMPR)=82.944 E(VDW )=17.272 E(CDIH)=17.919 E(NOE )=17.825 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1560.137 E(kin)=791.717 temperature=987.386 | | Etotal =768.420 grad(E)=63.600 E(BOND)=275.818 E(ANGL)=366.223 | | E(IMPR)=64.207 E(VDW )=17.412 E(CDIH)=20.147 E(NOE )=24.613 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1574.236 E(kin)=819.534 temperature=1022.077 | | Etotal =754.702 grad(E)=65.936 E(BOND)=291.777 E(ANGL)=359.419 | | E(IMPR)=56.992 E(VDW )=17.632 E(CDIH)=14.213 E(NOE )=14.669 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1566.994 E(kin)=804.040 temperature=1002.754 | | Etotal =762.954 grad(E)=66.388 E(BOND)=265.818 E(ANGL)=371.959 | | E(IMPR)=66.039 E(VDW )=17.782 E(CDIH)=13.253 E(NOE )=28.104 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1574.579 E(kin)=788.130 temperature=982.912 | | Etotal =786.449 grad(E)=65.972 E(BOND)=277.324 E(ANGL)=378.617 | | E(IMPR)=74.205 E(VDW )=19.012 E(CDIH)=11.842 E(NOE )=25.449 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1546.345 E(kin)=828.594 temperature=1033.377 | | Etotal =717.751 grad(E)=61.682 E(BOND)=228.527 E(ANGL)=366.282 | | E(IMPR)=62.780 E(VDW )=17.670 E(CDIH)=21.736 E(NOE )=20.756 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1599.774 E(kin)=821.021 temperature=1023.932 | | Etotal =778.753 grad(E)=63.391 E(BOND)=244.115 E(ANGL)=388.186 | | E(IMPR)=81.306 E(VDW )=19.880 E(CDIH)=28.430 E(NOE )=16.836 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1586.690 E(kin)=831.368 temperature=1036.837 | | Etotal =755.322 grad(E)=63.852 E(BOND)=236.119 E(ANGL)=387.468 | | E(IMPR)=72.268 E(VDW )=18.229 E(CDIH)=19.643 E(NOE )=21.594 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1608.724 E(kin)=805.825 temperature=1004.981 | | Etotal =802.898 grad(E)=64.230 E(BOND)=259.505 E(ANGL)=397.003 | | E(IMPR)=84.056 E(VDW )=17.697 E(CDIH)=16.591 E(NOE )=28.047 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1593.697 E(kin)=806.994 temperature=1006.438 | | Etotal =786.703 grad(E)=66.355 E(BOND)=263.817 E(ANGL)=379.806 | | E(IMPR)=74.364 E(VDW )=16.281 E(CDIH)=19.603 E(NOE )=32.833 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1616.551 E(kin)=849.638 temperature=1059.621 | | Etotal =766.914 grad(E)=64.137 E(BOND)=266.359 E(ANGL)=364.222 | | E(IMPR)=71.173 E(VDW )=16.766 E(CDIH)=27.540 E(NOE )=20.852 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1579.343 E(kin)=778.967 temperature=971.484 | | Etotal =800.376 grad(E)=67.137 E(BOND)=302.616 E(ANGL)=349.470 | | E(IMPR)=77.152 E(VDW )=17.693 E(CDIH)=24.941 E(NOE )=28.505 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1596.588 E(kin)=826.986 temperature=1031.371 | | Etotal =769.602 grad(E)=65.274 E(BOND)=267.749 E(ANGL)=366.716 | | E(IMPR)=72.987 E(VDW )=20.179 E(CDIH)=24.071 E(NOE )=17.899 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1586.721 E(kin)=785.849 temperature=980.067 | | Etotal =800.872 grad(E)=66.688 E(BOND)=235.697 E(ANGL)=427.459 | | E(IMPR)=77.767 E(VDW )=24.108 E(CDIH)=26.112 E(NOE )=9.730 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1618.343 E(kin)=834.747 temperature=1041.050 | | Etotal =783.596 grad(E)=67.533 E(BOND)=283.886 E(ANGL)=340.414 | | E(IMPR)=85.403 E(VDW )=28.936 E(CDIH)=27.272 E(NOE )=17.685 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1605.693 E(kin)=780.354 temperature=973.215 | | Etotal =825.339 grad(E)=66.442 E(BOND)=263.904 E(ANGL)=420.538 | | E(IMPR)=73.568 E(VDW )=33.298 E(CDIH)=25.936 E(NOE )=8.095 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1614.514 E(kin)=793.747 temperature=989.918 | | Etotal =820.767 grad(E)=67.252 E(BOND)=307.812 E(ANGL)=353.483 | | E(IMPR)=80.804 E(VDW )=33.431 E(CDIH)=23.595 E(NOE )=21.641 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1604.257 E(kin)=842.195 temperature=1050.339 | | Etotal =762.062 grad(E)=63.843 E(BOND)=243.652 E(ANGL)=371.492 | | E(IMPR)=71.175 E(VDW )=32.828 E(CDIH)=20.341 E(NOE )=22.574 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1603.433 E(kin)=776.265 temperature=968.115 | | Etotal =827.167 grad(E)=66.132 E(BOND)=295.233 E(ANGL)=361.311 | | E(IMPR)=95.577 E(VDW )=32.631 E(CDIH)=22.524 E(NOE )=19.891 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1608.323 E(kin)=821.965 temperature=1025.109 | | Etotal =786.358 grad(E)=65.312 E(BOND)=237.794 E(ANGL)=394.086 | | E(IMPR)=65.919 E(VDW )=31.777 E(CDIH)=30.689 E(NOE )=26.093 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1610.985 E(kin)=817.270 temperature=1019.254 | | Etotal =793.716 grad(E)=63.960 E(BOND)=250.827 E(ANGL)=395.013 | | E(IMPR)=75.187 E(VDW )=34.382 E(CDIH)=18.299 E(NOE )=20.007 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1614.946 E(kin)=770.166 temperature=960.509 | | Etotal =844.780 grad(E)=66.729 E(BOND)=265.061 E(ANGL)=425.528 | | E(IMPR)=68.197 E(VDW )=33.906 E(CDIH)=17.989 E(NOE )=34.100 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1603.350 E(kin)=766.863 temperature=956.389 | | Etotal =836.487 grad(E)=65.812 E(BOND)=281.419 E(ANGL)=407.968 | | E(IMPR)=87.232 E(VDW )=33.676 E(CDIH)=18.330 E(NOE )=7.862 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1609.487 E(kin)=793.290 temperature=989.347 | | Etotal =816.197 grad(E)=66.506 E(BOND)=273.904 E(ANGL)=366.868 | | E(IMPR)=100.047 E(VDW )=31.556 E(CDIH)=19.956 E(NOE )=23.868 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1620.561 E(kin)=815.177 temperature=1016.643 | | Etotal =805.384 grad(E)=65.933 E(BOND)=263.618 E(ANGL)=405.909 | | E(IMPR)=68.774 E(VDW )=31.721 E(CDIH)=18.398 E(NOE )=16.963 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1597.611 E(kin)=794.748 temperature=991.166 | | Etotal =802.863 grad(E)=66.715 E(BOND)=292.666 E(ANGL)=358.701 | | E(IMPR)=87.504 E(VDW )=29.051 E(CDIH)=16.647 E(NOE )=18.294 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1616.573 E(kin)=797.850 temperature=995.034 | | Etotal =818.723 grad(E)=67.942 E(BOND)=288.598 E(ANGL)=369.373 | | E(IMPR)=86.673 E(VDW )=27.031 E(CDIH)=26.500 E(NOE )=20.548 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1617.783 E(kin)=814.257 temperature=1015.496 | | Etotal =803.527 grad(E)=64.691 E(BOND)=245.054 E(ANGL)=397.327 | | E(IMPR)=79.762 E(VDW )=25.917 E(CDIH)=36.437 E(NOE )=19.029 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1610.168 E(kin)=810.675 temperature=1011.029 | | Etotal =799.493 grad(E)=63.220 E(BOND)=268.857 E(ANGL)=375.475 | | E(IMPR)=79.242 E(VDW )=23.317 E(CDIH)=30.438 E(NOE )=22.165 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1610.028 E(kin)=822.118 temperature=1025.300 | | Etotal =787.910 grad(E)=64.435 E(BOND)=268.748 E(ANGL)=372.471 | | E(IMPR)=82.785 E(VDW )=22.727 E(CDIH)=13.630 E(NOE )=27.548 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1634.975 E(kin)=771.336 temperature=961.968 | | Etotal =863.639 grad(E)=68.525 E(BOND)=303.450 E(ANGL)=425.158 | | E(IMPR)=64.142 E(VDW )=20.266 E(CDIH)=22.832 E(NOE )=27.790 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1625.739 E(kin)=818.116 temperature=1020.308 | | Etotal =807.624 grad(E)=67.503 E(BOND)=284.819 E(ANGL)=385.490 | | E(IMPR)=73.050 E(VDW )=18.185 E(CDIH)=15.202 E(NOE )=30.877 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1588.832 E(kin)=871.913 temperature=1087.402 | | Etotal =716.919 grad(E)=61.496 E(BOND)=234.875 E(ANGL)=351.944 | | E(IMPR)=70.761 E(VDW )=17.695 E(CDIH)=20.134 E(NOE )=21.509 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1605.020 E(kin)=805.358 temperature=1004.398 | | Etotal =799.663 grad(E)=65.588 E(BOND)=269.868 E(ANGL)=387.042 | | E(IMPR)=93.821 E(VDW )=16.482 E(CDIH)=18.561 E(NOE )=13.889 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1625.569 E(kin)=793.473 temperature=989.576 | | Etotal =832.096 grad(E)=63.457 E(BOND)=263.363 E(ANGL)=402.843 | | E(IMPR)=99.326 E(VDW )=16.253 E(CDIH)=25.200 E(NOE )=25.110 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1587.505 E(kin)=794.996 temperature=991.474 | | Etotal =792.509 grad(E)=64.734 E(BOND)=273.441 E(ANGL)=390.148 | | E(IMPR)=75.212 E(VDW )=15.559 E(CDIH)=15.934 E(NOE )=22.215 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1615.598 E(kin)=819.519 temperature=1022.059 | | Etotal =796.079 grad(E)=64.296 E(BOND)=270.331 E(ANGL)=388.041 | | E(IMPR)=71.649 E(VDW )=16.559 E(CDIH)=20.960 E(NOE )=28.540 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1593.975 E(kin)=784.141 temperature=977.937 | | Etotal =809.835 grad(E)=67.313 E(BOND)=273.781 E(ANGL)=393.932 | | E(IMPR)=85.105 E(VDW )=17.706 E(CDIH)=25.307 E(NOE )=14.005 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1612.530 E(kin)=777.267 temperature=969.365 | | Etotal =835.263 grad(E)=64.819 E(BOND)=247.249 E(ANGL)=446.811 | | E(IMPR)=94.406 E(VDW )=20.745 E(CDIH)=14.074 E(NOE )=11.978 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1604.960 E(kin)=773.626 temperature=964.824 | | Etotal =831.334 grad(E)=68.050 E(BOND)=277.406 E(ANGL)=414.202 | | E(IMPR)=79.714 E(VDW )=21.403 E(CDIH)=14.530 E(NOE )=24.079 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1623.114 E(kin)=831.764 temperature=1037.330 | | Etotal =791.350 grad(E)=65.080 E(BOND)=264.361 E(ANGL)=383.498 | | E(IMPR)=79.435 E(VDW )=21.448 E(CDIH)=17.619 E(NOE )=24.990 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1617.463 E(kin)=750.946 temperature=936.538 | | Etotal =866.518 grad(E)=69.168 E(BOND)=277.797 E(ANGL)=437.862 | | E(IMPR)=72.823 E(VDW )=24.686 E(CDIH)=27.447 E(NOE )=25.903 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1622.440 E(kin)=817.000 temperature=1018.917 | | Etotal =805.440 grad(E)=68.204 E(BOND)=283.503 E(ANGL)=408.970 | | E(IMPR)=54.825 E(VDW )=23.602 E(CDIH)=27.416 E(NOE )=7.125 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1632.292 E(kin)=783.958 temperature=977.709 | | Etotal =848.333 grad(E)=68.333 E(BOND)=289.233 E(ANGL)=392.140 | | E(IMPR)=88.444 E(VDW )=23.277 E(CDIH)=23.593 E(NOE )=31.648 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1647.184 E(kin)=836.791 temperature=1043.599 | | Etotal =810.394 grad(E)=63.683 E(BOND)=219.794 E(ANGL)=436.218 | | E(IMPR)=82.625 E(VDW )=23.370 E(CDIH)=27.818 E(NOE )=20.568 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1651.668 E(kin)=814.108 temperature=1015.311 | | Etotal =837.559 grad(E)=65.133 E(BOND)=239.036 E(ANGL)=442.854 | | E(IMPR)=84.971 E(VDW )=22.448 E(CDIH)=25.886 E(NOE )=22.364 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1652.491 E(kin)=744.389 temperature=928.361 | | Etotal =908.101 grad(E)=68.329 E(BOND)=290.500 E(ANGL)=422.082 | | E(IMPR)=114.236 E(VDW )=22.160 E(CDIH)=36.023 E(NOE )=23.100 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1672.263 E(kin)=827.231 temperature=1031.677 | | Etotal =845.032 grad(E)=67.937 E(BOND)=276.995 E(ANGL)=403.311 | | E(IMPR)=85.120 E(VDW )=21.182 E(CDIH)=32.052 E(NOE )=26.372 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1675.826 E(kin)=789.894 temperature=985.112 | | Etotal =885.932 grad(E)=71.722 E(BOND)=316.759 E(ANGL)=397.165 | | E(IMPR)=93.805 E(VDW )=20.549 E(CDIH)=32.354 E(NOE )=25.301 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1641.612 E(kin)=837.787 temperature=1044.841 | | Etotal =803.826 grad(E)=64.323 E(BOND)=242.579 E(ANGL)=408.502 | | E(IMPR)=74.887 E(VDW )=19.370 E(CDIH)=36.154 E(NOE )=22.333 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1625.581 E(kin)=825.236 temperature=1029.189 | | Etotal =800.345 grad(E)=70.114 E(BOND)=315.080 E(ANGL)=344.690 | | E(IMPR)=70.840 E(VDW )=17.697 E(CDIH)=28.230 E(NOE )=23.808 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1626.879 E(kin)=880.804 temperature=1098.490 | | Etotal =746.075 grad(E)=63.647 E(BOND)=244.522 E(ANGL)=344.800 | | E(IMPR)=77.870 E(VDW )=17.177 E(CDIH)=23.561 E(NOE )=38.145 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1636.091 E(kin)=789.090 temperature=984.109 | | Etotal =847.001 grad(E)=68.114 E(BOND)=297.453 E(ANGL)=414.718 | | E(IMPR)=83.033 E(VDW )=15.659 E(CDIH)=21.638 E(NOE )=14.500 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1629.380 E(kin)=756.114 temperature=942.983 | | Etotal =873.266 grad(E)=69.554 E(BOND)=309.003 E(ANGL)=420.500 | | E(IMPR)=70.038 E(VDW )=17.220 E(CDIH)=29.543 E(NOE )=26.962 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1638.071 E(kin)=766.431 temperature=955.850 | | Etotal =871.640 grad(E)=72.270 E(BOND)=318.844 E(ANGL)=394.667 | | E(IMPR)=95.330 E(VDW )=18.139 E(CDIH)=26.422 E(NOE )=18.238 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1635.524 E(kin)=794.352 temperature=990.672 | | Etotal =841.172 grad(E)=66.990 E(BOND)=260.150 E(ANGL)=415.964 | | E(IMPR)=107.591 E(VDW )=20.585 E(CDIH)=18.140 E(NOE )=18.742 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1617.092 E(kin)=843.520 temperature=1051.991 | | Etotal =773.572 grad(E)=65.523 E(BOND)=261.040 E(ANGL)=360.526 | | E(IMPR)=94.592 E(VDW )=21.494 E(CDIH)=19.217 E(NOE )=16.704 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1618.195 E(kin)=806.902 temperature=1006.323 | | Etotal =811.294 grad(E)=66.064 E(BOND)=269.400 E(ANGL)=386.210 | | E(IMPR)=90.711 E(VDW )=21.321 E(CDIH)=16.486 E(NOE )=27.166 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1645.898 E(kin)=778.568 temperature=970.987 | | Etotal =867.330 grad(E)=73.140 E(BOND)=356.089 E(ANGL)=370.857 | | E(IMPR)=74.703 E(VDW )=23.902 E(CDIH)=16.609 E(NOE )=25.170 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1630.245 E(kin)=801.767 temperature=999.920 | | Etotal =828.477 grad(E)=67.769 E(BOND)=298.110 E(ANGL)=385.640 | | E(IMPR)=74.787 E(VDW )=24.142 E(CDIH)=20.657 E(NOE )=25.140 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1625.685 E(kin)=790.026 temperature=985.277 | | Etotal =835.659 grad(E)=67.281 E(BOND)=283.217 E(ANGL)=407.304 | | E(IMPR)=75.371 E(VDW )=25.296 E(CDIH)=24.846 E(NOE )=19.624 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1633.090 E(kin)=833.387 temperature=1039.354 | | Etotal =799.703 grad(E)=67.884 E(BOND)=276.544 E(ANGL)=398.983 | | E(IMPR)=67.220 E(VDW )=24.125 E(CDIH)=23.050 E(NOE )=9.780 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1647.203 E(kin)=816.334 temperature=1018.087 | | Etotal =830.869 grad(E)=68.235 E(BOND)=291.062 E(ANGL)=395.818 | | E(IMPR)=86.611 E(VDW )=24.951 E(CDIH)=17.885 E(NOE )=14.543 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1602.274 E(kin)=828.034 temperature=1032.678 | | Etotal =774.240 grad(E)=66.332 E(BOND)=271.244 E(ANGL)=375.212 | | E(IMPR)=67.402 E(VDW )=25.383 E(CDIH)=16.397 E(NOE )=18.602 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1638.574 E(kin)=801.422 temperature=999.490 | | Etotal =837.152 grad(E)=69.534 E(BOND)=309.580 E(ANGL)=398.996 | | E(IMPR)=73.507 E(VDW )=25.982 E(CDIH)=16.596 E(NOE )=12.490 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1620.339 E(kin)=796.198 temperature=992.974 | | Etotal =824.141 grad(E)=69.508 E(BOND)=289.194 E(ANGL)=408.317 | | E(IMPR)=64.546 E(VDW )=25.796 E(CDIH)=15.474 E(NOE )=20.814 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1612.092 E(kin)=778.309 temperature=970.664 | | Etotal =833.782 grad(E)=71.411 E(BOND)=316.496 E(ANGL)=398.582 | | E(IMPR)=64.667 E(VDW )=29.099 E(CDIH)=12.601 E(NOE )=12.338 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1650.011 E(kin)=817.088 temperature=1019.027 | | Etotal =832.923 grad(E)=68.084 E(BOND)=286.926 E(ANGL)=421.805 | | E(IMPR)=64.707 E(VDW )=30.063 E(CDIH)=15.928 E(NOE )=13.494 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1610.981 E(kin)=835.245 temperature=1041.671 | | Etotal =775.736 grad(E)=65.612 E(BOND)=291.994 E(ANGL)=340.880 | | E(IMPR)=74.373 E(VDW )=27.791 E(CDIH)=17.748 E(NOE )=22.950 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1626.557 E(kin)=819.966 temperature=1022.616 | | Etotal =806.591 grad(E)=67.960 E(BOND)=275.191 E(ANGL)=389.390 | | E(IMPR)=77.931 E(VDW )=25.965 E(CDIH)=21.578 E(NOE )=16.536 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1622.286 E(kin)=735.924 temperature=917.804 | | Etotal =886.361 grad(E)=71.973 E(BOND)=318.436 E(ANGL)=427.953 | | E(IMPR)=69.707 E(VDW )=24.629 E(CDIH)=24.259 E(NOE )=21.378 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1610.646 E(kin)=869.440 temperature=1084.318 | | Etotal =741.206 grad(E)=65.609 E(BOND)=263.774 E(ANGL)=356.969 | | E(IMPR)=63.962 E(VDW )=25.979 E(CDIH)=15.437 E(NOE )=15.084 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1611.697 E(kin)=766.232 temperature=955.602 | | Etotal =845.465 grad(E)=69.684 E(BOND)=312.343 E(ANGL)=394.543 | | E(IMPR)=73.727 E(VDW )=27.176 E(CDIH)=18.526 E(NOE )=19.150 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1620.948 E(kin)=789.761 temperature=984.947 | | Etotal =831.187 grad(E)=70.408 E(BOND)=305.031 E(ANGL)=400.738 | | E(IMPR)=67.967 E(VDW )=29.702 E(CDIH)=16.568 E(NOE )=11.180 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1609.925 E(kin)=768.740 temperature=958.731 | | Etotal =841.185 grad(E)=71.315 E(BOND)=272.787 E(ANGL)=399.560 | | E(IMPR)=97.059 E(VDW )=30.670 E(CDIH)=20.594 E(NOE )=20.514 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1641.095 E(kin)=784.307 temperature=978.145 | | Etotal =856.788 grad(E)=70.197 E(BOND)=320.578 E(ANGL)=380.757 | | E(IMPR)=85.865 E(VDW )=29.530 E(CDIH)=18.314 E(NOE )=21.744 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1605.809 E(kin)=785.519 temperature=979.655 | | Etotal =820.290 grad(E)=69.548 E(BOND)=258.847 E(ANGL)=409.102 | | E(IMPR)=89.224 E(VDW )=31.710 E(CDIH)=17.439 E(NOE )=13.968 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1594.891 E(kin)=801.546 temperature=999.644 | | Etotal =793.345 grad(E)=66.181 E(BOND)=304.674 E(ANGL)=361.523 | | E(IMPR)=70.406 E(VDW )=28.634 E(CDIH)=13.508 E(NOE )=14.600 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1611.124 E(kin)=836.542 temperature=1043.289 | | Etotal =774.582 grad(E)=69.065 E(BOND)=292.004 E(ANGL)=343.045 | | E(IMPR)=77.276 E(VDW )=26.567 E(CDIH)=12.879 E(NOE )=22.811 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1599.760 E(kin)=801.185 temperature=999.194 | | Etotal =798.575 grad(E)=70.984 E(BOND)=296.475 E(ANGL)=376.200 | | E(IMPR)=73.319 E(VDW )=25.471 E(CDIH)=15.163 E(NOE )=11.946 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1611.530 E(kin)=789.298 temperature=984.369 | | Etotal =822.232 grad(E)=69.052 E(BOND)=312.484 E(ANGL)=376.622 | | E(IMPR)=71.924 E(VDW )=24.334 E(CDIH)=24.629 E(NOE )=12.238 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1640.301 E(kin)=795.566 temperature=992.186 | | Etotal =844.735 grad(E)=70.614 E(BOND)=290.707 E(ANGL)=413.224 | | E(IMPR)=81.022 E(VDW )=20.456 E(CDIH)=27.800 E(NOE )=11.526 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1593.545 E(kin)=794.423 temperature=990.761 | | Etotal =799.122 grad(E)=71.942 E(BOND)=298.014 E(ANGL)=362.851 | | E(IMPR)=87.712 E(VDW )=17.143 E(CDIH)=14.168 E(NOE )=19.235 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1587.364 E(kin)=801.137 temperature=999.134 | | Etotal =786.227 grad(E)=69.911 E(BOND)=319.449 E(ANGL)=334.110 | | E(IMPR)=83.304 E(VDW )=15.714 E(CDIH)=12.062 E(NOE )=21.587 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1619.372 E(kin)=825.772 temperature=1029.858 | | Etotal =793.600 grad(E)=69.916 E(BOND)=283.161 E(ANGL)=394.215 | | E(IMPR)=70.950 E(VDW )=15.021 E(CDIH)=14.289 E(NOE )=15.964 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1618.356 E(kin)=808.872 temperature=1008.781 | | Etotal =809.483 grad(E)=68.665 E(BOND)=313.121 E(ANGL)=374.340 | | E(IMPR)=63.799 E(VDW )=14.918 E(CDIH)=20.457 E(NOE )=22.847 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1608.140 E(kin)=821.338 temperature=1024.328 | | Etotal =786.802 grad(E)=69.132 E(BOND)=269.123 E(ANGL)=398.922 | | E(IMPR)=71.656 E(VDW )=16.295 E(CDIH)=13.857 E(NOE )=16.949 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1604.330 E(kin)=845.074 temperature=1053.930 | | Etotal =759.255 grad(E)=67.374 E(BOND)=315.651 E(ANGL)=323.552 | | E(IMPR)=84.819 E(VDW )=18.692 E(CDIH)=9.674 E(NOE )=6.868 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1629.263 E(kin)=767.957 temperature=957.754 | | Etotal =861.306 grad(E)=70.613 E(BOND)=302.183 E(ANGL)=430.552 | | E(IMPR)=82.586 E(VDW )=19.672 E(CDIH)=11.697 E(NOE )=14.617 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1623.207 E(kin)=792.377 temperature=988.209 | | Etotal =830.829 grad(E)=71.189 E(BOND)=272.834 E(ANGL)=444.714 | | E(IMPR)=74.104 E(VDW )=20.277 E(CDIH)=9.779 E(NOE )=9.121 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1620.783 E(kin)=795.256 temperature=991.799 | | Etotal =825.528 grad(E)=68.837 E(BOND)=268.138 E(ANGL)=427.604 | | E(IMPR)=85.905 E(VDW )=20.327 E(CDIH)=8.047 E(NOE )=15.506 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1611.383 E(kin)=825.110 temperature=1029.032 | | Etotal =786.273 grad(E)=70.294 E(BOND)=269.258 E(ANGL)=391.258 | | E(IMPR)=75.904 E(VDW )=20.022 E(CDIH)=9.477 E(NOE )=20.354 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1609.739 E(kin)=777.032 temperature=969.072 | | Etotal =832.706 grad(E)=68.040 E(BOND)=301.167 E(ANGL)=392.786 | | E(IMPR)=81.425 E(VDW )=21.546 E(CDIH)=10.934 E(NOE )=24.849 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1595.880 E(kin)=788.930 temperature=983.910 | | Etotal =806.950 grad(E)=67.777 E(BOND)=272.677 E(ANGL)=372.383 | | E(IMPR)=101.166 E(VDW )=24.421 E(CDIH)=18.863 E(NOE )=17.441 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1621.852 E(kin)=818.445 temperature=1020.719 | | Etotal =803.408 grad(E)=67.537 E(BOND)=297.562 E(ANGL)=373.169 | | E(IMPR)=76.375 E(VDW )=27.044 E(CDIH)=10.997 E(NOE )=18.261 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1641.542 E(kin)=860.709 temperature=1073.429 | | Etotal =780.833 grad(E)=68.729 E(BOND)=269.495 E(ANGL)=379.617 | | E(IMPR)=74.366 E(VDW )=27.597 E(CDIH)=11.094 E(NOE )=18.663 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1619.601 E(kin)=795.228 temperature=991.765 | | Etotal =824.373 grad(E)=67.965 E(BOND)=287.049 E(ANGL)=406.312 | | E(IMPR)=75.615 E(VDW )=25.890 E(CDIH)=13.519 E(NOE )=15.989 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1639.312 E(kin)=842.715 temperature=1050.988 | | Etotal =796.597 grad(E)=62.767 E(BOND)=274.886 E(ANGL)=381.695 | | E(IMPR)=85.411 E(VDW )=22.918 E(CDIH)=18.644 E(NOE )=13.043 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1643.591 E(kin)=789.611 temperature=984.759 | | Etotal =853.980 grad(E)=70.056 E(BOND)=288.925 E(ANGL)=385.879 | | E(IMPR)=105.493 E(VDW )=20.204 E(CDIH)=26.048 E(NOE )=27.432 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1664.084 E(kin)=841.261 temperature=1049.174 | | Etotal =822.823 grad(E)=67.629 E(BOND)=262.816 E(ANGL)=396.308 | | E(IMPR)=87.863 E(VDW )=19.174 E(CDIH)=34.608 E(NOE )=22.054 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1625.953 E(kin)=826.324 temperature=1030.546 | | Etotal =799.629 grad(E)=67.511 E(BOND)=271.486 E(ANGL)=394.003 | | E(IMPR)=79.221 E(VDW )=17.692 E(CDIH)=25.473 E(NOE )=11.754 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1622.295 E(kin)=777.926 temperature=970.186 | | Etotal =844.370 grad(E)=68.724 E(BOND)=328.293 E(ANGL)=391.425 | | E(IMPR)=69.560 E(VDW )=17.499 E(CDIH)=23.782 E(NOE )=13.812 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1605.961 E(kin)=854.724 temperature=1065.965 | | Etotal =751.236 grad(E)=64.290 E(BOND)=258.259 E(ANGL)=358.178 | | E(IMPR)=74.710 E(VDW )=17.882 E(CDIH)=24.085 E(NOE )=18.121 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1612.817 E(kin)=760.601 temperature=948.579 | | Etotal =852.216 grad(E)=66.983 E(BOND)=275.173 E(ANGL)=457.547 | | E(IMPR)=73.141 E(VDW )=19.160 E(CDIH)=14.978 E(NOE )=12.216 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1621.290 E(kin)=833.783 temperature=1039.848 | | Etotal =787.507 grad(E)=66.236 E(BOND)=269.662 E(ANGL)=375.583 | | E(IMPR)=83.610 E(VDW )=19.022 E(CDIH)=14.865 E(NOE )=24.764 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1598.091 E(kin)=773.964 temperature=965.245 | | Etotal =824.127 grad(E)=67.002 E(BOND)=294.887 E(ANGL)=408.121 | | E(IMPR)=73.869 E(VDW )=20.446 E(CDIH)=13.607 E(NOE )=13.197 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1620.404 E(kin)=836.885 temperature=1043.717 | | Etotal =783.518 grad(E)=63.540 E(BOND)=242.124 E(ANGL)=414.402 | | E(IMPR)=76.328 E(VDW )=21.200 E(CDIH)=17.502 E(NOE )=11.963 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1616.437 E(kin)=761.527 temperature=949.735 | | Etotal =854.909 grad(E)=69.057 E(BOND)=294.063 E(ANGL)=398.535 | | E(IMPR)=109.941 E(VDW )=21.780 E(CDIH)=12.157 E(NOE )=18.434 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1608.542 E(kin)=816.779 temperature=1018.642 | | Etotal =791.763 grad(E)=63.305 E(BOND)=262.490 E(ANGL)=379.636 | | E(IMPR)=92.706 E(VDW )=20.931 E(CDIH)=9.893 E(NOE )=26.107 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1615.300 E(kin)=755.773 temperature=942.558 | | Etotal =859.527 grad(E)=69.836 E(BOND)=324.894 E(ANGL)=399.966 | | E(IMPR)=84.735 E(VDW )=21.803 E(CDIH)=9.818 E(NOE )=18.312 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1595.867 E(kin)=714.067 temperature=890.545 | | Etotal =881.800 grad(E)=69.065 E(BOND)=297.457 E(ANGL)=446.301 | | E(IMPR)=95.123 E(VDW )=21.805 E(CDIH)=9.744 E(NOE )=11.371 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1627.338 E(kin)=804.282 temperature=1003.056 | | Etotal =823.056 grad(E)=65.086 E(BOND)=265.903 E(ANGL)=373.815 | | E(IMPR)=126.520 E(VDW )=23.243 E(CDIH)=13.703 E(NOE )=19.873 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1626.700 E(kin)=840.489 temperature=1048.211 | | Etotal =786.211 grad(E)=68.503 E(BOND)=291.329 E(ANGL)=348.300 | | E(IMPR)=86.092 E(VDW )=22.092 E(CDIH)=12.975 E(NOE )=25.424 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1635.181 E(kin)=765.792 temperature=955.054 | | Etotal =869.388 grad(E)=66.154 E(BOND)=261.994 E(ANGL)=459.800 | | E(IMPR)=92.427 E(VDW )=23.758 E(CDIH)=17.253 E(NOE )=14.157 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1606.339 E(kin)=781.060 temperature=974.094 | | Etotal =825.279 grad(E)=68.354 E(BOND)=291.437 E(ANGL)=380.133 | | E(IMPR)=91.626 E(VDW )=21.682 E(CDIH)=19.159 E(NOE )=21.242 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1621.972 E(kin)=848.418 temperature=1058.099 | | Etotal =773.555 grad(E)=64.706 E(BOND)=263.604 E(ANGL)=367.434 | | E(IMPR)=88.021 E(VDW )=20.154 E(CDIH)=21.880 E(NOE )=12.461 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1644.665 E(kin)=751.973 temperature=937.819 | | Etotal =892.692 grad(E)=70.922 E(BOND)=300.449 E(ANGL)=437.237 | | E(IMPR)=99.737 E(VDW )=19.387 E(CDIH)=24.375 E(NOE )=11.507 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1619.036 E(kin)=823.745 temperature=1027.329 | | Etotal =795.291 grad(E)=66.373 E(BOND)=296.979 E(ANGL)=362.234 | | E(IMPR)=82.912 E(VDW )=19.713 E(CDIH)=21.415 E(NOE )=12.038 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1613.967 E(kin)=790.465 temperature=985.824 | | Etotal =823.502 grad(E)=68.539 E(BOND)=293.153 E(ANGL)=369.946 | | E(IMPR)=88.420 E(VDW )=18.876 E(CDIH)=20.324 E(NOE )=32.782 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1623.312 E(kin)=788.614 temperature=983.516 | | Etotal =834.698 grad(E)=68.701 E(BOND)=270.587 E(ANGL)=435.748 | | E(IMPR)=72.792 E(VDW )=17.531 E(CDIH)=16.497 E(NOE )=21.543 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1593.622 E(kin)=797.677 temperature=994.819 | | Etotal =795.945 grad(E)=68.077 E(BOND)=266.339 E(ANGL)=407.578 | | E(IMPR)=75.049 E(VDW )=15.818 E(CDIH)=13.602 E(NOE )=17.558 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1596.909 E(kin)=818.905 temperature=1021.293 | | Etotal =778.005 grad(E)=66.219 E(BOND)=274.447 E(ANGL)=357.159 | | E(IMPR)=90.926 E(VDW )=15.326 E(CDIH)=19.556 E(NOE )=20.591 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1598.417 E(kin)=795.595 temperature=992.222 | | Etotal =802.823 grad(E)=67.238 E(BOND)=269.400 E(ANGL)=398.601 | | E(IMPR)=88.449 E(VDW )=15.961 E(CDIH)=18.926 E(NOE )=11.487 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2868.030 E(kin)=808.530 temperature=1008.353 | | Etotal =2059.500 grad(E)=157.787 E(BOND)=306.404 E(ANGL)=909.309 | | E(IMPR)=798.383 E(VDW )=16.502 E(CDIH)=16.480 E(NOE )=12.421 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1796.402 E(kin)=830.757 temperature=1036.074 | | Etotal =965.645 grad(E)=104.655 E(BOND)=318.389 E(ANGL)=415.458 | | E(IMPR)=166.231 E(VDW )=17.659 E(CDIH)=21.341 E(NOE )=26.566 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1722.885 E(kin)=805.104 temperature=1004.082 | | Etotal =917.780 grad(E)=94.863 E(BOND)=314.822 E(ANGL)=405.456 | | E(IMPR)=145.821 E(VDW )=18.815 E(CDIH)=13.446 E(NOE )=19.420 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1718.833 E(kin)=763.236 temperature=951.865 | | Etotal =955.597 grad(E)=103.237 E(BOND)=296.259 E(ANGL)=437.569 | | E(IMPR)=161.482 E(VDW )=18.726 E(CDIH)=16.491 E(NOE )=25.070 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1701.167 E(kin)=797.678 temperature=994.820 | | Etotal =903.489 grad(E)=102.589 E(BOND)=286.212 E(ANGL)=415.220 | | E(IMPR)=147.988 E(VDW )=18.724 E(CDIH)=18.942 E(NOE )=16.404 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1707.568 E(kin)=826.411 temperature=1030.655 | | Etotal =881.157 grad(E)=95.832 E(BOND)=301.145 E(ANGL)=379.838 | | E(IMPR)=147.094 E(VDW )=19.222 E(CDIH)=16.559 E(NOE )=17.298 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1696.583 E(kin)=788.486 temperature=983.356 | | Etotal =908.097 grad(E)=98.515 E(BOND)=310.129 E(ANGL)=431.460 | | E(IMPR)=118.365 E(VDW )=20.529 E(CDIH)=17.086 E(NOE )=10.528 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1721.026 E(kin)=749.702 temperature=934.987 | | Etotal =971.324 grad(E)=102.586 E(BOND)=341.037 E(ANGL)=443.867 | | E(IMPR)=132.749 E(VDW )=20.902 E(CDIH)=14.352 E(NOE )=18.417 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1711.028 E(kin)=801.469 temperature=999.548 | | Etotal =909.559 grad(E)=99.562 E(BOND)=303.781 E(ANGL)=421.099 | | E(IMPR)=138.675 E(VDW )=19.086 E(CDIH)=10.465 E(NOE )=16.453 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1704.380 E(kin)=789.226 temperature=984.279 | | Etotal =915.154 grad(E)=97.890 E(BOND)=282.501 E(ANGL)=469.777 | | E(IMPR)=111.801 E(VDW )=17.873 E(CDIH)=11.750 E(NOE )=21.451 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1696.485 E(kin)=780.817 temperature=973.792 | | Etotal =915.668 grad(E)=94.785 E(BOND)=306.998 E(ANGL)=419.326 | | E(IMPR)=136.134 E(VDW )=16.992 E(CDIH)=8.712 E(NOE )=27.506 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1678.508 E(kin)=814.633 temperature=1015.966 | | Etotal =863.875 grad(E)=96.171 E(BOND)=253.576 E(ANGL)=435.858 | | E(IMPR)=127.407 E(VDW )=15.850 E(CDIH)=8.253 E(NOE )=22.930 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1707.620 E(kin)=796.211 temperature=992.991 | | Etotal =911.409 grad(E)=102.679 E(BOND)=307.078 E(ANGL)=428.429 | | E(IMPR)=139.223 E(VDW )=15.297 E(CDIH)=8.751 E(NOE )=12.633 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1672.825 E(kin)=798.815 temperature=996.238 | | Etotal =874.010 grad(E)=99.054 E(BOND)=297.373 E(ANGL)=376.872 | | E(IMPR)=150.942 E(VDW )=15.036 E(CDIH)=4.330 E(NOE )=29.456 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1686.194 E(kin)=826.843 temperature=1031.193 | | Etotal =859.351 grad(E)=97.904 E(BOND)=273.089 E(ANGL)=382.932 | | E(IMPR)=139.826 E(VDW )=14.686 E(CDIH)=6.358 E(NOE )=42.461 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1697.797 E(kin)=830.577 temperature=1035.849 | | Etotal =867.221 grad(E)=96.666 E(BOND)=287.010 E(ANGL)=409.225 | | E(IMPR)=130.081 E(VDW )=14.349 E(CDIH)=9.224 E(NOE )=17.333 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1691.791 E(kin)=772.792 temperature=963.783 | | Etotal =919.000 grad(E)=102.616 E(BOND)=267.096 E(ANGL)=450.963 | | E(IMPR)=157.015 E(VDW )=14.321 E(CDIH)=6.495 E(NOE )=23.110 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1691.293 E(kin)=817.943 temperature=1020.094 | | Etotal =873.350 grad(E)=93.407 E(BOND)=300.949 E(ANGL)=394.616 | | E(IMPR)=129.543 E(VDW )=15.010 E(CDIH)=10.970 E(NOE )=22.261 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1712.919 E(kin)=820.179 temperature=1022.882 | | Etotal =892.740 grad(E)=100.835 E(BOND)=297.916 E(ANGL)=401.734 | | E(IMPR)=144.766 E(VDW )=16.313 E(CDIH)=14.132 E(NOE )=17.881 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1691.771 E(kin)=823.154 temperature=1026.593 | | Etotal =868.617 grad(E)=97.913 E(BOND)=313.579 E(ANGL)=378.496 | | E(IMPR)=127.938 E(VDW )=15.277 E(CDIH)=10.215 E(NOE )=23.113 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1706.779 E(kin)=761.496 temperature=949.696 | | Etotal =945.283 grad(E)=97.854 E(BOND)=327.081 E(ANGL)=419.811 | | E(IMPR)=136.894 E(VDW )=14.419 E(CDIH)=18.126 E(NOE )=28.952 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1714.190 E(kin)=784.423 temperature=978.289 | | Etotal =929.767 grad(E)=100.980 E(BOND)=317.472 E(ANGL)=422.278 | | E(IMPR)=130.408 E(VDW )=15.877 E(CDIH)=21.825 E(NOE )=21.907 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1718.463 E(kin)=787.154 temperature=981.695 | | Etotal =931.309 grad(E)=96.204 E(BOND)=314.702 E(ANGL)=440.150 | | E(IMPR)=112.603 E(VDW )=15.570 E(CDIH)=23.174 E(NOE )=25.110 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1723.902 E(kin)=749.128 temperature=934.271 | | Etotal =974.774 grad(E)=99.785 E(BOND)=355.427 E(ANGL)=438.677 | | E(IMPR)=122.453 E(VDW )=15.242 E(CDIH)=26.312 E(NOE )=16.664 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1702.417 E(kin)=812.279 temperature=1013.030 | | Etotal =890.138 grad(E)=95.244 E(BOND)=318.567 E(ANGL)=398.864 | | E(IMPR)=103.962 E(VDW )=15.342 E(CDIH)=25.653 E(NOE )=27.749 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1712.207 E(kin)=797.907 temperature=995.106 | | Etotal =914.299 grad(E)=98.634 E(BOND)=299.371 E(ANGL)=414.378 | | E(IMPR)=133.738 E(VDW )=14.624 E(CDIH)=24.463 E(NOE )=27.726 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1702.724 E(kin)=802.892 temperature=1001.323 | | Etotal =899.831 grad(E)=97.281 E(BOND)=308.146 E(ANGL)=404.978 | | E(IMPR)=119.860 E(VDW )=15.058 E(CDIH)=20.153 E(NOE )=31.636 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1725.559 E(kin)=830.468 temperature=1035.713 | | Etotal =895.092 grad(E)=97.732 E(BOND)=284.314 E(ANGL)=409.391 | | E(IMPR)=139.552 E(VDW )=14.570 E(CDIH)=20.977 E(NOE )=26.288 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1719.542 E(kin)=862.901 temperature=1076.162 | | Etotal =856.641 grad(E)=93.049 E(BOND)=293.099 E(ANGL)=365.210 | | E(IMPR)=115.560 E(VDW )=13.882 E(CDIH)=27.367 E(NOE )=41.522 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1695.837 E(kin)=796.552 temperature=993.415 | | Etotal =899.286 grad(E)=95.207 E(BOND)=305.564 E(ANGL)=404.798 | | E(IMPR)=130.969 E(VDW )=14.441 E(CDIH)=20.758 E(NOE )=22.756 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1683.560 E(kin)=779.146 temperature=971.707 | | Etotal =904.414 grad(E)=97.303 E(BOND)=272.771 E(ANGL)=459.825 | | E(IMPR)=115.329 E(VDW )=14.955 E(CDIH)=20.317 E(NOE )=21.217 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1684.221 E(kin)=817.095 temperature=1019.035 | | Etotal =867.126 grad(E)=99.311 E(BOND)=322.733 E(ANGL)=383.334 | | E(IMPR)=108.512 E(VDW )=15.846 E(CDIH)=19.096 E(NOE )=17.606 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1671.776 E(kin)=824.635 temperature=1028.439 | | Etotal =847.141 grad(E)=94.124 E(BOND)=261.567 E(ANGL)=410.096 | | E(IMPR)=122.777 E(VDW )=15.812 E(CDIH)=21.381 E(NOE )=15.508 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1724.163 E(kin)=772.673 temperature=963.635 | | Etotal =951.490 grad(E)=102.071 E(BOND)=240.365 E(ANGL)=499.344 | | E(IMPR)=148.058 E(VDW )=15.968 E(CDIH)=24.685 E(NOE )=23.070 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1703.726 E(kin)=778.512 temperature=970.917 | | Etotal =925.215 grad(E)=98.672 E(BOND)=319.616 E(ANGL)=442.063 | | E(IMPR)=98.880 E(VDW )=16.546 E(CDIH)=14.900 E(NOE )=33.209 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1694.103 E(kin)=789.736 temperature=984.915 | | Etotal =904.366 grad(E)=95.658 E(BOND)=298.633 E(ANGL)=452.401 | | E(IMPR)=94.456 E(VDW )=16.606 E(CDIH)=19.085 E(NOE )=23.186 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1703.523 E(kin)=791.133 temperature=986.657 | | Etotal =912.390 grad(E)=101.788 E(BOND)=297.805 E(ANGL)=450.072 | | E(IMPR)=110.881 E(VDW )=16.660 E(CDIH)=13.494 E(NOE )=23.478 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1700.461 E(kin)=816.225 temperature=1017.950 | | Etotal =884.236 grad(E)=95.898 E(BOND)=301.801 E(ANGL)=415.753 | | E(IMPR)=112.942 E(VDW )=18.146 E(CDIH)=17.954 E(NOE )=17.640 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1714.679 E(kin)=797.247 temperature=994.283 | | Etotal =917.431 grad(E)=101.420 E(BOND)=287.423 E(ANGL)=455.124 | | E(IMPR)=121.457 E(VDW )=17.986 E(CDIH)=15.913 E(NOE )=19.528 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1697.957 E(kin)=768.064 temperature=957.887 | | Etotal =929.893 grad(E)=105.697 E(BOND)=293.029 E(ANGL)=462.864 | | E(IMPR)=124.206 E(VDW )=18.087 E(CDIH)=10.870 E(NOE )=20.836 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1675.274 E(kin)=832.174 temperature=1037.842 | | Etotal =843.100 grad(E)=94.517 E(BOND)=268.126 E(ANGL)=434.088 | | E(IMPR)=91.892 E(VDW )=19.251 E(CDIH)=14.117 E(NOE )=15.626 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1687.728 E(kin)=809.369 temperature=1009.400 | | Etotal =878.360 grad(E)=93.133 E(BOND)=265.040 E(ANGL)=409.998 | | E(IMPR)=137.475 E(VDW )=19.163 E(CDIH)=20.533 E(NOE )=26.150 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1708.723 E(kin)=813.220 temperature=1014.203 | | Etotal =895.503 grad(E)=98.554 E(BOND)=288.040 E(ANGL)=428.321 | | E(IMPR)=106.815 E(VDW )=17.726 E(CDIH)=21.957 E(NOE )=32.644 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1699.908 E(kin)=787.297 temperature=981.873 | | Etotal =912.611 grad(E)=96.931 E(BOND)=314.912 E(ANGL)=428.808 | | E(IMPR)=96.467 E(VDW )=17.535 E(CDIH)=15.676 E(NOE )=39.213 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1693.599 E(kin)=812.511 temperature=1013.319 | | Etotal =881.087 grad(E)=99.953 E(BOND)=294.597 E(ANGL)=433.239 | | E(IMPR)=96.222 E(VDW )=17.070 E(CDIH)=13.671 E(NOE )=26.288 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1698.177 E(kin)=792.072 temperature=987.829 | | Etotal =906.104 grad(E)=99.368 E(BOND)=262.422 E(ANGL)=473.071 | | E(IMPR)=112.559 E(VDW )=17.920 E(CDIH)=14.749 E(NOE )=25.383 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1710.023 E(kin)=737.111 temperature=919.284 | | Etotal =972.912 grad(E)=102.137 E(BOND)=334.517 E(ANGL)=465.780 | | E(IMPR)=105.165 E(VDW )=19.428 E(CDIH)=21.733 E(NOE )=26.289 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1718.479 E(kin)=785.501 temperature=979.633 | | Etotal =932.978 grad(E)=100.106 E(BOND)=297.414 E(ANGL)=468.629 | | E(IMPR)=109.314 E(VDW )=20.476 E(CDIH)=23.786 E(NOE )=13.360 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1690.925 E(kin)=811.865 temperature=1012.514 | | Etotal =879.059 grad(E)=93.644 E(BOND)=314.956 E(ANGL)=410.746 | | E(IMPR)=93.358 E(VDW )=20.863 E(CDIH)=13.059 E(NOE )=26.077 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1680.867 E(kin)=834.186 temperature=1040.351 | | Etotal =846.681 grad(E)=93.046 E(BOND)=315.304 E(ANGL)=385.230 | | E(IMPR)=92.708 E(VDW )=19.545 E(CDIH)=8.695 E(NOE )=25.198 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1694.468 E(kin)=821.928 temperature=1025.063 | | Etotal =872.540 grad(E)=98.095 E(BOND)=296.369 E(ANGL)=401.116 | | E(IMPR)=117.569 E(VDW )=18.850 E(CDIH)=11.385 E(NOE )=27.251 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1710.413 E(kin)=778.313 temperature=970.669 | | Etotal =932.100 grad(E)=103.589 E(BOND)=285.189 E(ANGL)=474.680 | | E(IMPR)=109.614 E(VDW )=19.377 E(CDIH)=19.655 E(NOE )=23.585 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1711.927 E(kin)=840.524 temperature=1048.256 | | Etotal =871.402 grad(E)=98.661 E(BOND)=284.653 E(ANGL)=420.001 | | E(IMPR)=96.463 E(VDW )=18.985 E(CDIH)=17.724 E(NOE )=33.576 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1713.459 E(kin)=774.675 temperature=966.132 | | Etotal =938.784 grad(E)=98.981 E(BOND)=319.551 E(ANGL)=440.249 | | E(IMPR)=112.118 E(VDW )=18.569 E(CDIH)=14.534 E(NOE )=33.763 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1710.016 E(kin)=798.082 temperature=995.324 | | Etotal =911.934 grad(E)=101.153 E(BOND)=293.909 E(ANGL)=451.408 | | E(IMPR)=107.812 E(VDW )=19.742 E(CDIH)=14.176 E(NOE )=24.887 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1726.987 E(kin)=826.251 temperature=1030.455 | | Etotal =900.735 grad(E)=101.256 E(BOND)=294.628 E(ANGL)=437.739 | | E(IMPR)=112.777 E(VDW )=19.286 E(CDIH)=11.208 E(NOE )=25.097 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1730.300 E(kin)=783.997 temperature=977.757 | | Etotal =946.303 grad(E)=99.422 E(BOND)=328.237 E(ANGL)=453.354 | | E(IMPR)=102.727 E(VDW )=17.789 E(CDIH)=12.914 E(NOE )=31.282 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1704.492 E(kin)=788.795 temperature=983.741 | | Etotal =915.698 grad(E)=97.224 E(BOND)=290.362 E(ANGL)=470.905 | | E(IMPR)=111.256 E(VDW )=18.637 E(CDIH)=10.347 E(NOE )=14.190 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1705.677 E(kin)=815.466 temperature=1017.004 | | Etotal =890.211 grad(E)=96.848 E(BOND)=324.736 E(ANGL)=426.437 | | E(IMPR)=93.305 E(VDW )=17.946 E(CDIH)=7.840 E(NOE )=19.946 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1713.701 E(kin)=810.160 temperature=1010.387 | | Etotal =903.541 grad(E)=99.018 E(BOND)=333.865 E(ANGL)=415.927 | | E(IMPR)=107.723 E(VDW )=16.533 E(CDIH)=9.743 E(NOE )=19.749 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1702.459 E(kin)=815.557 temperature=1017.117 | | Etotal =886.903 grad(E)=99.123 E(BOND)=315.476 E(ANGL)=430.274 | | E(IMPR)=88.966 E(VDW )=16.081 E(CDIH)=7.708 E(NOE )=28.397 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1699.021 E(kin)=826.257 temperature=1030.462 | | Etotal =872.764 grad(E)=93.693 E(BOND)=276.230 E(ANGL)=431.573 | | E(IMPR)=111.127 E(VDW )=16.280 E(CDIH)=9.636 E(NOE )=27.918 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1723.760 E(kin)=793.244 temperature=989.289 | | Etotal =930.516 grad(E)=101.042 E(BOND)=288.376 E(ANGL)=465.904 | | E(IMPR)=117.788 E(VDW )=16.161 E(CDIH)=19.251 E(NOE )=23.037 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1727.940 E(kin)=825.968 temperature=1030.102 | | Etotal =901.972 grad(E)=100.507 E(BOND)=279.252 E(ANGL)=439.528 | | E(IMPR)=119.193 E(VDW )=16.123 E(CDIH)=20.102 E(NOE )=27.774 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1720.925 E(kin)=811.485 temperature=1012.040 | | Etotal =909.439 grad(E)=100.788 E(BOND)=293.261 E(ANGL)=456.461 | | E(IMPR)=99.542 E(VDW )=16.301 E(CDIH)=14.968 E(NOE )=28.907 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1711.225 E(kin)=761.164 temperature=949.282 | | Etotal =950.060 grad(E)=102.432 E(BOND)=329.509 E(ANGL)=439.278 | | E(IMPR)=118.502 E(VDW )=15.858 E(CDIH)=13.811 E(NOE )=33.103 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1704.566 E(kin)=850.731 temperature=1060.985 | | Etotal =853.835 grad(E)=97.299 E(BOND)=283.408 E(ANGL)=411.693 | | E(IMPR)=103.744 E(VDW )=17.161 E(CDIH)=21.517 E(NOE )=16.312 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1697.248 E(kin)=894.974 temperature=1116.162 | | Etotal =802.273 grad(E)=93.616 E(BOND)=313.888 E(ANGL)=348.737 | | E(IMPR)=88.989 E(VDW )=16.576 E(CDIH)=13.155 E(NOE )=20.929 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1686.573 E(kin)=761.283 temperature=949.430 | | Etotal =925.290 grad(E)=101.732 E(BOND)=320.083 E(ANGL)=424.668 | | E(IMPR)=137.647 E(VDW )=16.205 E(CDIH)=10.284 E(NOE )=16.402 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1701.489 E(kin)=751.295 temperature=936.974 | | Etotal =950.194 grad(E)=104.722 E(BOND)=328.122 E(ANGL)=458.739 | | E(IMPR)=110.817 E(VDW )=16.944 E(CDIH)=13.987 E(NOE )=21.585 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1669.813 E(kin)=800.327 temperature=998.123 | | Etotal =869.486 grad(E)=94.221 E(BOND)=286.064 E(ANGL)=424.566 | | E(IMPR)=115.750 E(VDW )=15.487 E(CDIH)=16.689 E(NOE )=10.929 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1678.566 E(kin)=822.994 temperature=1026.393 | | Etotal =855.572 grad(E)=94.662 E(BOND)=277.126 E(ANGL)=421.911 | | E(IMPR)=106.450 E(VDW )=15.107 E(CDIH)=13.507 E(NOE )=21.470 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1662.125 E(kin)=801.489 temperature=999.573 | | Etotal =860.636 grad(E)=90.707 E(BOND)=308.802 E(ANGL)=383.868 | | E(IMPR)=115.068 E(VDW )=14.951 E(CDIH)=9.162 E(NOE )=28.784 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1686.212 E(kin)=839.728 temperature=1047.262 | | Etotal =846.484 grad(E)=92.486 E(BOND)=245.826 E(ANGL)=445.081 | | E(IMPR)=111.340 E(VDW )=14.617 E(CDIH)=13.134 E(NOE )=16.486 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1690.531 E(kin)=788.224 temperature=983.030 | | Etotal =902.306 grad(E)=98.231 E(BOND)=283.989 E(ANGL)=447.570 | | E(IMPR)=113.103 E(VDW )=13.328 E(CDIH)=16.429 E(NOE )=27.887 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1686.339 E(kin)=807.317 temperature=1006.841 | | Etotal =879.023 grad(E)=96.121 E(BOND)=297.772 E(ANGL)=446.617 | | E(IMPR)=86.985 E(VDW )=13.109 E(CDIH)=17.231 E(NOE )=17.309 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1665.416 E(kin)=792.735 temperature=988.655 | | Etotal =872.681 grad(E)=95.190 E(BOND)=321.493 E(ANGL)=408.719 | | E(IMPR)=93.416 E(VDW )=12.168 E(CDIH)=17.986 E(NOE )=18.899 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1681.521 E(kin)=793.849 temperature=990.045 | | Etotal =887.672 grad(E)=96.048 E(BOND)=295.270 E(ANGL)=425.816 | | E(IMPR)=114.174 E(VDW )=11.608 E(CDIH)=19.468 E(NOE )=21.337 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1686.201 E(kin)=861.505 temperature=1074.422 | | Etotal =824.696 grad(E)=93.753 E(BOND)=322.167 E(ANGL)=371.110 | | E(IMPR)=88.301 E(VDW )=12.278 E(CDIH)=12.517 E(NOE )=18.323 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1676.364 E(kin)=749.970 temperature=935.322 | | Etotal =926.394 grad(E)=100.422 E(BOND)=318.131 E(ANGL)=456.794 | | E(IMPR)=103.065 E(VDW )=11.611 E(CDIH)=11.252 E(NOE )=25.541 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1687.232 E(kin)=810.660 temperature=1011.010 | | Etotal =876.572 grad(E)=97.411 E(BOND)=339.235 E(ANGL)=375.513 | | E(IMPR)=114.129 E(VDW )=12.383 E(CDIH)=11.397 E(NOE )=23.915 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1675.556 E(kin)=840.415 temperature=1048.119 | | Etotal =835.140 grad(E)=93.614 E(BOND)=277.113 E(ANGL)=411.628 | | E(IMPR)=110.000 E(VDW )=12.664 E(CDIH)=6.789 E(NOE )=16.946 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1663.973 E(kin)=803.399 temperature=1001.955 | | Etotal =860.574 grad(E)=96.572 E(BOND)=318.154 E(ANGL)=398.387 | | E(IMPR)=106.982 E(VDW )=13.001 E(CDIH)=8.245 E(NOE )=15.804 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1686.431 E(kin)=766.721 temperature=956.212 | | Etotal =919.710 grad(E)=101.433 E(BOND)=316.919 E(ANGL)=463.184 | | E(IMPR)=102.176 E(VDW )=13.796 E(CDIH)=7.383 E(NOE )=16.253 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1673.551 E(kin)=801.568 temperature=999.672 | | Etotal =871.982 grad(E)=94.142 E(BOND)=325.417 E(ANGL)=386.672 | | E(IMPR)=118.724 E(VDW )=15.065 E(CDIH)=12.139 E(NOE )=13.966 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1669.343 E(kin)=846.804 temperature=1056.087 | | Etotal =822.539 grad(E)=95.178 E(BOND)=275.606 E(ANGL)=403.954 | | E(IMPR)=92.628 E(VDW )=14.855 E(CDIH)=10.987 E(NOE )=24.508 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1695.118 E(kin)=785.415 temperature=979.526 | | Etotal =909.704 grad(E)=100.240 E(BOND)=291.904 E(ANGL)=449.772 | | E(IMPR)=124.073 E(VDW )=13.589 E(CDIH)=14.494 E(NOE )=15.872 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1688.576 E(kin)=752.506 temperature=938.483 | | Etotal =936.070 grad(E)=98.875 E(BOND)=329.405 E(ANGL)=434.564 | | E(IMPR)=117.318 E(VDW )=13.180 E(CDIH)=25.145 E(NOE )=16.458 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1687.189 E(kin)=821.881 temperature=1025.005 | | Etotal =865.308 grad(E)=98.768 E(BOND)=309.101 E(ANGL)=366.280 | | E(IMPR)=136.117 E(VDW )=14.123 E(CDIH)=25.513 E(NOE )=14.174 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1713.086 E(kin)=768.843 temperature=958.858 | | Etotal =944.243 grad(E)=101.788 E(BOND)=294.052 E(ANGL)=482.017 | | E(IMPR)=112.089 E(VDW )=16.638 E(CDIH)=19.966 E(NOE )=19.482 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1697.131 E(kin)=815.673 temperature=1017.262 | | Etotal =881.459 grad(E)=97.067 E(BOND)=312.501 E(ANGL)=419.882 | | E(IMPR)=98.239 E(VDW )=19.598 E(CDIH)=22.708 E(NOE )=8.530 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1736.162 E(kin)=802.440 temperature=1000.758 | | Etotal =933.722 grad(E)=108.227 E(BOND)=337.158 E(ANGL)=413.046 | | E(IMPR)=126.147 E(VDW )=20.019 E(CDIH)=21.271 E(NOE )=16.081 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1699.123 E(kin)=801.444 temperature=999.517 | | Etotal =897.679 grad(E)=98.380 E(BOND)=329.642 E(ANGL)=392.913 | | E(IMPR)=118.499 E(VDW )=19.137 E(CDIH)=16.239 E(NOE )=21.248 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1713.143 E(kin)=779.637 temperature=972.321 | | Etotal =933.505 grad(E)=103.667 E(BOND)=312.204 E(ANGL)=436.800 | | E(IMPR)=127.411 E(VDW )=20.494 E(CDIH)=17.837 E(NOE )=18.760 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1722.764 E(kin)=762.247 temperature=950.632 | | Etotal =960.517 grad(E)=105.575 E(BOND)=296.052 E(ANGL)=478.808 | | E(IMPR)=125.929 E(VDW )=20.710 E(CDIH)=16.166 E(NOE )=22.852 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1702.607 E(kin)=851.861 temperature=1062.394 | | Etotal =850.746 grad(E)=94.411 E(BOND)=310.957 E(ANGL)=396.940 | | E(IMPR)=85.090 E(VDW )=22.200 E(CDIH)=17.579 E(NOE )=17.981 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1696.548 E(kin)=865.479 temperature=1079.378 | | Etotal =831.069 grad(E)=92.484 E(BOND)=310.321 E(ANGL)=370.059 | | E(IMPR)=95.866 E(VDW )=22.433 E(CDIH)=16.487 E(NOE )=15.903 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1724.658 E(kin)=777.244 temperature=969.336 | | Etotal =947.414 grad(E)=102.980 E(BOND)=313.297 E(ANGL)=471.294 | | E(IMPR)=100.113 E(VDW )=21.717 E(CDIH)=17.683 E(NOE )=23.310 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1709.889 E(kin)=749.873 temperature=935.200 | | Etotal =960.017 grad(E)=101.438 E(BOND)=303.287 E(ANGL)=476.658 | | E(IMPR)=137.259 E(VDW )=21.070 E(CDIH)=9.714 E(NOE )=12.028 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1722.269 E(kin)=781.047 temperature=974.079 | | Etotal =941.222 grad(E)=105.538 E(BOND)=317.299 E(ANGL)=454.435 | | E(IMPR)=119.012 E(VDW )=21.241 E(CDIH)=12.984 E(NOE )=16.251 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1721.552 E(kin)=807.152 temperature=1006.635 | | Etotal =914.400 grad(E)=103.831 E(BOND)=291.292 E(ANGL)=437.841 | | E(IMPR)=132.951 E(VDW )=18.557 E(CDIH)=15.015 E(NOE )=18.745 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1719.006 E(kin)=778.244 temperature=970.583 | | Etotal =940.762 grad(E)=98.346 E(BOND)=388.567 E(ANGL)=411.842 | | E(IMPR)=90.909 E(VDW )=19.580 E(CDIH)=17.656 E(NOE )=12.207 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1709.695 E(kin)=837.518 temperature=1044.506 | | Etotal =872.177 grad(E)=97.243 E(BOND)=260.386 E(ANGL)=457.930 | | E(IMPR)=105.996 E(VDW )=18.045 E(CDIH)=13.400 E(NOE )=16.421 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1703.462 E(kin)=782.678 temperature=976.113 | | Etotal =920.784 grad(E)=98.979 E(BOND)=323.370 E(ANGL)=419.509 | | E(IMPR)=113.287 E(VDW )=17.931 E(CDIH)=14.741 E(NOE )=31.946 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1717.477 E(kin)=796.624 temperature=993.505 | | Etotal =920.853 grad(E)=104.340 E(BOND)=329.442 E(ANGL)=409.567 | | E(IMPR)=131.152 E(VDW )=18.411 E(CDIH)=16.966 E(NOE )=15.315 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1719.417 E(kin)=791.704 temperature=987.370 | | Etotal =927.713 grad(E)=100.310 E(BOND)=285.418 E(ANGL)=449.463 | | E(IMPR)=141.432 E(VDW )=18.383 E(CDIH)=15.262 E(NOE )=17.755 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1687.752 E(kin)=788.946 temperature=983.930 | | Etotal =898.806 grad(E)=97.392 E(BOND)=295.409 E(ANGL)=423.530 | | E(IMPR)=126.387 E(VDW )=18.271 E(CDIH)=14.131 E(NOE )=21.078 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1686.897 E(kin)=805.500 temperature=1004.576 | | Etotal =881.397 grad(E)=97.144 E(BOND)=305.046 E(ANGL)=399.007 | | E(IMPR)=119.559 E(VDW )=20.301 E(CDIH)=19.086 E(NOE )=18.398 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1701.425 E(kin)=783.364 temperature=976.969 | | Etotal =918.061 grad(E)=101.134 E(BOND)=309.325 E(ANGL)=431.816 | | E(IMPR)=114.378 E(VDW )=20.187 E(CDIH)=18.504 E(NOE )=23.850 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1704.048 E(kin)=842.592 temperature=1050.834 | | Etotal =861.456 grad(E)=93.796 E(BOND)=333.734 E(ANGL)=379.697 | | E(IMPR)=93.642 E(VDW )=21.419 E(CDIH)=17.566 E(NOE )=15.398 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1728.234 E(kin)=858.820 temperature=1071.072 | | Etotal =869.414 grad(E)=94.446 E(BOND)=272.942 E(ANGL)=415.465 | | E(IMPR)=114.122 E(VDW )=22.923 E(CDIH)=18.957 E(NOE )=25.005 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1707.656 E(kin)=805.411 temperature=1004.464 | | Etotal =902.245 grad(E)=96.115 E(BOND)=336.361 E(ANGL)=408.508 | | E(IMPR)=103.901 E(VDW )=22.672 E(CDIH)=15.839 E(NOE )=14.962 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1692.003 E(kin)=756.801 temperature=943.841 | | Etotal =935.201 grad(E)=100.022 E(BOND)=358.118 E(ANGL)=428.381 | | E(IMPR)=99.649 E(VDW )=22.992 E(CDIH)=12.852 E(NOE )=13.209 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1697.127 E(kin)=799.056 temperature=996.538 | | Etotal =898.071 grad(E)=97.624 E(BOND)=299.585 E(ANGL)=430.142 | | E(IMPR)=115.898 E(VDW )=22.146 E(CDIH)=14.914 E(NOE )=15.386 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1695.528 E(kin)=816.611 temperature=1018.432 | | Etotal =878.917 grad(E)=96.107 E(BOND)=294.801 E(ANGL)=417.828 | | E(IMPR)=112.247 E(VDW )=22.760 E(CDIH)=14.037 E(NOE )=17.244 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1701.768 E(kin)=817.131 temperature=1019.081 | | Etotal =884.637 grad(E)=97.251 E(BOND)=318.410 E(ANGL)=408.553 | | E(IMPR)=103.611 E(VDW )=22.827 E(CDIH)=12.645 E(NOE )=18.591 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1695.226 E(kin)=804.917 temperature=1003.848 | | Etotal =890.309 grad(E)=97.192 E(BOND)=307.472 E(ANGL)=442.669 | | E(IMPR)=85.299 E(VDW )=22.739 E(CDIH)=15.656 E(NOE )=16.474 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1712.784 E(kin)=794.011 temperature=990.246 | | Etotal =918.774 grad(E)=95.797 E(BOND)=306.415 E(ANGL)=435.132 | | E(IMPR)=128.902 E(VDW )=23.758 E(CDIH)=14.602 E(NOE )=9.965 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1708.810 E(kin)=818.976 temperature=1021.382 | | Etotal =889.834 grad(E)=96.654 E(BOND)=320.182 E(ANGL)=390.657 | | E(IMPR)=112.607 E(VDW )=21.563 E(CDIH)=21.846 E(NOE )=22.978 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1738.252 E(kin)=803.716 temperature=1002.351 | | Etotal =934.535 grad(E)=103.429 E(BOND)=294.607 E(ANGL)=447.627 | | E(IMPR)=129.175 E(VDW )=19.807 E(CDIH)=21.580 E(NOE )=21.738 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1698.995 E(kin)=839.304 temperature=1046.734 | | Etotal =859.691 grad(E)=97.447 E(BOND)=243.021 E(ANGL)=439.482 | | E(IMPR)=120.840 E(VDW )=20.801 E(CDIH)=19.103 E(NOE )=16.443 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1704.109 E(kin)=818.994 temperature=1021.403 | | Etotal =885.115 grad(E)=98.399 E(BOND)=265.433 E(ANGL)=425.888 | | E(IMPR)=145.266 E(VDW )=18.333 E(CDIH)=18.217 E(NOE )=11.978 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1694.531 E(kin)=783.043 temperature=976.568 | | Etotal =911.488 grad(E)=101.327 E(BOND)=340.968 E(ANGL)=390.006 | | E(IMPR)=125.859 E(VDW )=17.204 E(CDIH)=22.381 E(NOE )=15.070 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1726.829 E(kin)=834.933 temperature=1041.283 | | Etotal =891.895 grad(E)=101.344 E(BOND)=252.612 E(ANGL)=445.713 | | E(IMPR)=135.999 E(VDW )=17.155 E(CDIH)=25.551 E(NOE )=14.866 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1728.939 E(kin)=819.066 temperature=1021.494 | | Etotal =909.873 grad(E)=102.634 E(BOND)=294.851 E(ANGL)=421.433 | | E(IMPR)=116.305 E(VDW )=16.905 E(CDIH)=37.665 E(NOE )=22.715 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1712.824 E(kin)=747.905 temperature=932.746 | | Etotal =964.919 grad(E)=103.766 E(BOND)=292.643 E(ANGL)=484.709 | | E(IMPR)=128.981 E(VDW )=16.617 E(CDIH)=26.754 E(NOE )=15.216 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1706.742 E(kin)=784.706 temperature=978.642 | | Etotal =922.035 grad(E)=103.183 E(BOND)=307.708 E(ANGL)=418.428 | | E(IMPR)=137.682 E(VDW )=16.973 E(CDIH)=23.509 E(NOE )=17.735 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1708.237 E(kin)=743.384 temperature=927.107 | | Etotal =964.853 grad(E)=103.381 E(BOND)=317.708 E(ANGL)=469.601 | | E(IMPR)=112.716 E(VDW )=16.901 E(CDIH)=21.308 E(NOE )=26.619 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1705.674 E(kin)=749.623 temperature=934.888 | | Etotal =956.051 grad(E)=98.769 E(BOND)=311.252 E(ANGL)=462.168 | | E(IMPR)=113.322 E(VDW )=16.321 E(CDIH)=23.284 E(NOE )=29.703 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1715.567 E(kin)=797.186 temperature=994.207 | | Etotal =918.381 grad(E)=102.644 E(BOND)=308.636 E(ANGL)=446.142 | | E(IMPR)=102.482 E(VDW )=16.286 E(CDIH)=19.901 E(NOE )=24.934 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1697.632 E(kin)=841.876 temperature=1049.941 | | Etotal =855.756 grad(E)=95.172 E(BOND)=290.402 E(ANGL)=398.067 | | E(IMPR)=114.907 E(VDW )=15.484 E(CDIH)=14.490 E(NOE )=22.406 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1694.284 E(kin)=776.798 temperature=968.779 | | Etotal =917.487 grad(E)=102.355 E(BOND)=311.830 E(ANGL)=446.613 | | E(IMPR)=110.670 E(VDW )=14.444 E(CDIH)=16.401 E(NOE )=17.528 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1693.078 E(kin)=799.566 temperature=997.175 | | Etotal =893.511 grad(E)=101.173 E(BOND)=274.427 E(ANGL)=452.959 | | E(IMPR)=108.190 E(VDW )=15.135 E(CDIH)=25.408 E(NOE )=17.393 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1725.755 E(kin)=796.345 temperature=993.157 | | Etotal =929.410 grad(E)=100.780 E(BOND)=318.849 E(ANGL)=423.347 | | E(IMPR)=129.573 E(VDW )=14.005 E(CDIH)=27.943 E(NOE )=15.693 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2712.643 E(kin)=790.797 temperature=986.238 | | Etotal =1921.847 grad(E)=125.456 E(BOND)=305.607 E(ANGL)=467.348 | | E(IMPR)=99.501 E(VDW )=7.119 E(CDIH)=1024.592 E(NOE )=17.680 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1549.235 E(kin)=751.295 temperature=936.973 | | Etotal =797.941 grad(E)=84.184 E(BOND)=212.751 E(ANGL)=363.877 | | E(IMPR)=92.562 E(VDW )=15.789 E(CDIH)=83.172 E(NOE )=29.790 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986287 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1554.802 E(kin)=751.295 temperature=936.973 | | Etotal =803.507 grad(E)=84.187 E(BOND)=212.751 E(ANGL)=363.877 | | E(IMPR)=92.562 E(VDW )=21.355 E(CDIH)=83.172 E(NOE )=29.790 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1514.055 E(kin)=699.795 temperature=872.746 | | Etotal =814.260 grad(E)=88.398 E(BOND)=219.316 E(ANGL)=379.125 | | E(IMPR)=95.390 E(VDW )=16.803 E(CDIH)=34.083 E(NOE )=69.543 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969718 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1519.821 E(kin)=699.795 temperature=872.746 | | Etotal =820.026 grad(E)=88.401 E(BOND)=219.316 E(ANGL)=379.125 | | E(IMPR)=95.390 E(VDW )=22.570 E(CDIH)=34.083 E(NOE )=69.543 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1493.687 E(kin)=654.793 temperature=816.622 | | Etotal =838.894 grad(E)=89.719 E(BOND)=217.983 E(ANGL)=387.180 | | E(IMPR)=99.980 E(VDW )=16.395 E(CDIH)=47.360 E(NOE )=69.996 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.960731 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1498.928 E(kin)=654.793 temperature=816.622 | | Etotal =844.135 grad(E)=89.720 E(BOND)=217.983 E(ANGL)=387.180 | | E(IMPR)=99.980 E(VDW )=21.636 E(CDIH)=47.360 E(NOE )=69.996 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1346.529 E(kin)=660.157 temperature=823.312 | | Etotal =686.372 grad(E)=79.941 E(BOND)=211.602 E(ANGL)=300.376 | | E(IMPR)=82.728 E(VDW )=27.886 E(CDIH)=27.546 E(NOE )=36.234 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02914 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1356.070 E(kin)=660.157 temperature=823.312 | | Etotal =695.912 grad(E)=79.941 E(BOND)=211.602 E(ANGL)=300.376 | | E(IMPR)=82.728 E(VDW )=37.427 E(CDIH)=27.546 E(NOE )=36.234 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1311.493 E(kin)=628.288 temperature=783.566 | | Etotal =683.205 grad(E)=78.944 E(BOND)=188.865 E(ANGL)=291.941 | | E(IMPR)=87.288 E(VDW )=31.204 E(CDIH)=36.883 E(NOE )=47.023 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04476 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1321.643 E(kin)=628.288 temperature=783.566 | | Etotal =693.355 grad(E)=78.952 E(BOND)=188.865 E(ANGL)=291.941 | | E(IMPR)=87.288 E(VDW )=41.354 E(CDIH)=36.883 E(NOE )=47.023 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1246.541 E(kin)=577.460 temperature=720.176 | | Etotal =669.082 grad(E)=81.100 E(BOND)=207.739 E(ANGL)=261.977 | | E(IMPR)=84.472 E(VDW )=41.405 E(CDIH)=24.550 E(NOE )=48.939 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02882 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1260.328 E(kin)=577.460 temperature=720.176 | | Etotal =682.868 grad(E)=81.114 E(BOND)=207.739 E(ANGL)=261.977 | | E(IMPR)=84.472 E(VDW )=55.192 E(CDIH)=24.550 E(NOE )=48.939 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1152.795 E(kin)=509.485 temperature=635.402 | | Etotal =643.310 grad(E)=75.289 E(BOND)=178.524 E(ANGL)=270.306 | | E(IMPR)=71.810 E(VDW )=38.132 E(CDIH)=26.604 E(NOE )=57.934 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977541 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1165.167 E(kin)=509.485 temperature=635.402 | | Etotal =655.681 grad(E)=75.294 E(BOND)=178.524 E(ANGL)=270.306 | | E(IMPR)=71.810 E(VDW )=50.503 E(CDIH)=26.604 E(NOE )=57.934 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1098.064 E(kin)=499.001 temperature=622.326 | | Etotal =599.063 grad(E)=75.410 E(BOND)=178.236 E(ANGL)=226.874 | | E(IMPR)=68.553 E(VDW )=41.058 E(CDIH)=23.947 E(NOE )=60.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03721 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1110.526 E(kin)=499.001 temperature=622.326 | | Etotal =611.526 grad(E)=75.385 E(BOND)=178.236 E(ANGL)=226.874 | | E(IMPR)=68.553 E(VDW )=53.520 E(CDIH)=23.947 E(NOE )=60.396 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=996.408 E(kin)=432.828 temperature=539.799 | | Etotal =563.580 grad(E)=72.282 E(BOND)=141.638 E(ANGL)=263.229 | | E(IMPR)=59.417 E(VDW )=41.259 E(CDIH)=30.438 E(NOE )=27.598 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981453 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1007.931 E(kin)=432.828 temperature=539.799 | | Etotal =575.103 grad(E)=72.294 E(BOND)=141.638 E(ANGL)=263.229 | | E(IMPR)=59.417 E(VDW )=52.781 E(CDIH)=30.438 E(NOE )=27.598 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=930.769 E(kin)=398.469 temperature=496.949 | | Etotal =532.299 grad(E)=71.449 E(BOND)=134.885 E(ANGL)=210.491 | | E(IMPR)=77.131 E(VDW )=27.265 E(CDIH)=15.482 E(NOE )=67.045 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993898 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=937.099 E(kin)=398.469 temperature=496.949 | | Etotal =538.629 grad(E)=71.471 E(BOND)=134.885 E(ANGL)=210.491 | | E(IMPR)=77.131 E(VDW )=33.595 E(CDIH)=15.482 E(NOE )=67.045 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=848.350 E(kin)=347.854 temperature=433.824 | | Etotal =500.496 grad(E)=67.478 E(BOND)=145.688 E(ANGL)=193.280 | | E(IMPR)=45.084 E(VDW )=35.245 E(CDIH)=13.094 E(NOE )=68.105 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.964054 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=856.434 E(kin)=347.854 temperature=433.824 | | Etotal =508.580 grad(E)=67.515 E(BOND)=145.688 E(ANGL)=193.280 | | E(IMPR)=45.084 E(VDW )=43.329 E(CDIH)=13.094 E(NOE )=68.105 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=756.539 E(kin)=319.729 temperature=398.748 | | Etotal =436.810 grad(E)=63.470 E(BOND)=120.110 E(ANGL)=163.133 | | E(IMPR)=42.687 E(VDW )=23.410 E(CDIH)=11.402 E(NOE )=76.069 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996871 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=759.902 E(kin)=319.729 temperature=398.748 | | Etotal =440.173 grad(E)=63.475 E(BOND)=120.110 E(ANGL)=163.133 | | E(IMPR)=42.687 E(VDW )=26.773 E(CDIH)=11.402 E(NOE )=76.069 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=686.968 E(kin)=275.441 temperature=343.515 | | Etotal =411.527 grad(E)=62.548 E(BOND)=116.217 E(ANGL)=157.517 | | E(IMPR)=45.027 E(VDW )=23.480 E(CDIH)=15.049 E(NOE )=54.237 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981473 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=689.851 E(kin)=275.441 temperature=343.515 | | Etotal =414.409 grad(E)=62.591 E(BOND)=116.217 E(ANGL)=157.517 | | E(IMPR)=45.027 E(VDW )=26.363 E(CDIH)=15.049 E(NOE )=54.237 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=600.139 E(kin)=246.122 temperature=306.949 | | Etotal =354.017 grad(E)=56.055 E(BOND)=90.291 E(ANGL)=140.862 | | E(IMPR)=30.496 E(VDW )=13.698 E(CDIH)=10.924 E(NOE )=67.746 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02316 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=600.882 E(kin)=246.122 temperature=306.949 | | Etotal =354.761 grad(E)=56.038 E(BOND)=90.291 E(ANGL)=140.862 | | E(IMPR)=30.496 E(VDW )=14.441 E(CDIH)=10.924 E(NOE )=67.746 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=518.165 E(kin)=198.867 temperature=248.016 | | Etotal =319.298 grad(E)=53.218 E(BOND)=77.876 E(ANGL)=123.225 | | E(IMPR)=25.352 E(VDW )=11.656 E(CDIH)=12.933 E(NOE )=68.257 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992064 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=517.890 E(kin)=198.867 temperature=248.016 | | Etotal =319.023 grad(E)=53.231 E(BOND)=77.876 E(ANGL)=123.225 | | E(IMPR)=25.352 E(VDW )=11.381 E(CDIH)=12.933 E(NOE )=68.257 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=431.455 E(kin)=156.714 temperature=195.445 | | Etotal =274.741 grad(E)=48.280 E(BOND)=67.893 E(ANGL)=99.806 | | E(IMPR)=27.189 E(VDW )=10.521 E(CDIH)=15.195 E(NOE )=54.138 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977226 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=431.059 E(kin)=156.714 temperature=195.445 | | Etotal =274.345 grad(E)=48.308 E(BOND)=67.893 E(ANGL)=99.806 | | E(IMPR)=27.189 E(VDW )=10.125 E(CDIH)=15.195 E(NOE )=54.138 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.372 E(kin)=124.155 temperature=154.839 | | Etotal =223.217 grad(E)=41.227 E(BOND)=47.978 E(ANGL)=74.151 | | E(IMPR)=20.749 E(VDW )=6.538 E(CDIH)=13.760 E(NOE )=60.040 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03226 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=345.535 E(kin)=124.155 temperature=154.839 | | Etotal =221.381 grad(E)=41.230 E(BOND)=47.978 E(ANGL)=74.151 | | E(IMPR)=20.749 E(VDW )=4.702 E(CDIH)=13.760 E(NOE )=60.040 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.767 E(kin)=81.439 temperature=101.566 | | Etotal =181.328 grad(E)=33.165 E(BOND)=37.123 E(ANGL)=52.905 | | E(IMPR)=13.153 E(VDW )=4.829 E(CDIH)=14.449 E(NOE )=58.868 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01566 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =123.912 grad(E)=3.436 E(BOND)=5.062 E(ANGL)=20.231 | | E(IMPR)=3.147 E(VDW )=23.889 E(CDIH)=11.945 E(NOE )=59.638 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =118.292 grad(E)=2.037 E(BOND)=4.228 E(ANGL)=19.897 | | E(IMPR)=2.955 E(VDW )=19.811 E(CDIH)=11.073 E(NOE )=60.329 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =116.359 grad(E)=1.196 E(BOND)=3.990 E(ANGL)=19.780 | | E(IMPR)=2.701 E(VDW )=18.914 E(CDIH)=10.687 E(NOE )=60.288 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =115.304 grad(E)=1.172 E(BOND)=3.794 E(ANGL)=20.079 | | E(IMPR)=2.593 E(VDW )=17.932 E(CDIH)=10.590 E(NOE )=60.317 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =114.541 grad(E)=0.959 E(BOND)=3.781 E(ANGL)=19.729 | | E(IMPR)=2.767 E(VDW )=17.477 E(CDIH)=10.743 E(NOE )=60.044 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =113.966 grad(E)=0.852 E(BOND)=3.750 E(ANGL)=19.762 | | E(IMPR)=2.860 E(VDW )=17.215 E(CDIH)=10.480 E(NOE )=59.899 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =113.515 grad(E)=0.774 E(BOND)=3.751 E(ANGL)=19.701 | | E(IMPR)=2.904 E(VDW )=16.966 E(CDIH)=10.234 E(NOE )=59.958 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =113.073 grad(E)=0.817 E(BOND)=3.628 E(ANGL)=19.714 | | E(IMPR)=2.950 E(VDW )=16.356 E(CDIH)=10.037 E(NOE )=60.387 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =112.774 grad(E)=0.645 E(BOND)=3.422 E(ANGL)=19.741 | | E(IMPR)=2.844 E(VDW )=16.259 E(CDIH)=9.859 E(NOE )=60.649 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =112.372 grad(E)=0.798 E(BOND)=3.517 E(ANGL)=19.775 | | E(IMPR)=2.824 E(VDW )=16.031 E(CDIH)=9.793 E(NOE )=60.432 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =111.956 grad(E)=0.618 E(BOND)=3.445 E(ANGL)=19.635 | | E(IMPR)=2.877 E(VDW )=15.553 E(CDIH)=9.935 E(NOE )=60.511 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =111.481 grad(E)=0.781 E(BOND)=3.427 E(ANGL)=19.697 | | E(IMPR)=2.758 E(VDW )=15.198 E(CDIH)=10.158 E(NOE )=60.241 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =111.116 grad(E)=0.636 E(BOND)=3.450 E(ANGL)=19.673 | | E(IMPR)=2.801 E(VDW )=15.274 E(CDIH)=10.402 E(NOE )=59.516 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =110.813 grad(E)=0.522 E(BOND)=3.366 E(ANGL)=19.761 | | E(IMPR)=2.774 E(VDW )=15.191 E(CDIH)=10.566 E(NOE )=59.155 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =110.563 grad(E)=0.517 E(BOND)=3.312 E(ANGL)=19.567 | | E(IMPR)=2.799 E(VDW )=15.210 E(CDIH)=10.642 E(NOE )=59.033 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =110.337 grad(E)=0.410 E(BOND)=3.341 E(ANGL)=19.597 | | E(IMPR)=2.785 E(VDW )=15.014 E(CDIH)=10.887 E(NOE )=58.712 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =110.151 grad(E)=0.443 E(BOND)=3.374 E(ANGL)=19.680 | | E(IMPR)=2.803 E(VDW )=14.865 E(CDIH)=10.930 E(NOE )=58.499 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =109.914 grad(E)=0.515 E(BOND)=3.422 E(ANGL)=19.588 | | E(IMPR)=2.774 E(VDW )=14.870 E(CDIH)=11.193 E(NOE )=58.067 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =109.721 grad(E)=0.471 E(BOND)=3.419 E(ANGL)=19.448 | | E(IMPR)=2.781 E(VDW )=14.990 E(CDIH)=11.205 E(NOE )=57.878 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =109.518 grad(E)=0.418 E(BOND)=3.398 E(ANGL)=19.317 | | E(IMPR)=2.737 E(VDW )=15.034 E(CDIH)=11.146 E(NOE )=57.886 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =109.382 grad(E)=0.408 E(BOND)=3.363 E(ANGL)=19.194 | | E(IMPR)=2.713 E(VDW )=15.009 E(CDIH)=11.404 E(NOE )=57.699 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =109.237 grad(E)=0.330 E(BOND)=3.356 E(ANGL)=19.078 | | E(IMPR)=2.711 E(VDW )=14.920 E(CDIH)=11.697 E(NOE )=57.476 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =109.119 grad(E)=0.341 E(BOND)=3.312 E(ANGL)=19.039 | | E(IMPR)=2.736 E(VDW )=14.810 E(CDIH)=11.935 E(NOE )=57.287 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =108.999 grad(E)=0.443 E(BOND)=3.346 E(ANGL)=19.047 | | E(IMPR)=2.762 E(VDW )=14.648 E(CDIH)=12.061 E(NOE )=57.135 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =108.838 grad(E)=0.407 E(BOND)=3.371 E(ANGL)=19.069 | | E(IMPR)=2.718 E(VDW )=14.585 E(CDIH)=12.069 E(NOE )=57.026 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =108.714 grad(E)=0.331 E(BOND)=3.347 E(ANGL)=19.192 | | E(IMPR)=2.750 E(VDW )=14.457 E(CDIH)=12.095 E(NOE )=56.874 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =108.616 grad(E)=0.293 E(BOND)=3.339 E(ANGL)=19.243 | | E(IMPR)=2.780 E(VDW )=14.338 E(CDIH)=12.188 E(NOE )=56.729 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =108.501 grad(E)=0.412 E(BOND)=3.397 E(ANGL)=19.115 | | E(IMPR)=2.767 E(VDW )=14.305 E(CDIH)=12.252 E(NOE )=56.666 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =108.350 grad(E)=0.364 E(BOND)=3.309 E(ANGL)=18.946 | | E(IMPR)=2.739 E(VDW )=14.194 E(CDIH)=12.242 E(NOE )=56.921 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =108.285 grad(E)=0.310 E(BOND)=3.279 E(ANGL)=18.955 | | E(IMPR)=2.777 E(VDW )=14.211 E(CDIH)=12.337 E(NOE )=56.726 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =108.209 grad(E)=0.264 E(BOND)=3.256 E(ANGL)=19.017 | | E(IMPR)=2.780 E(VDW )=14.129 E(CDIH)=12.317 E(NOE )=56.712 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =108.115 grad(E)=0.519 E(BOND)=3.213 E(ANGL)=18.989 | | E(IMPR)=2.731 E(VDW )=14.080 E(CDIH)=12.161 E(NOE )=56.942 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =108.017 grad(E)=0.421 E(BOND)=3.225 E(ANGL)=19.011 | | E(IMPR)=2.765 E(VDW )=13.969 E(CDIH)=12.183 E(NOE )=56.864 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =107.924 grad(E)=0.265 E(BOND)=3.185 E(ANGL)=18.968 | | E(IMPR)=2.773 E(VDW )=13.903 E(CDIH)=12.288 E(NOE )=56.806 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =107.878 grad(E)=0.235 E(BOND)=3.167 E(ANGL)=19.012 | | E(IMPR)=2.779 E(VDW )=13.856 E(CDIH)=12.287 E(NOE )=56.777 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =107.849 grad(E)=0.159 E(BOND)=3.130 E(ANGL)=18.971 | | E(IMPR)=2.777 E(VDW )=13.869 E(CDIH)=12.285 E(NOE )=56.818 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =107.808 grad(E)=0.275 E(BOND)=3.142 E(ANGL)=18.921 | | E(IMPR)=2.799 E(VDW )=13.769 E(CDIH)=12.306 E(NOE )=56.869 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =107.759 grad(E)=0.225 E(BOND)=3.191 E(ANGL)=18.868 | | E(IMPR)=2.789 E(VDW )=13.719 E(CDIH)=12.366 E(NOE )=56.826 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =107.726 grad(E)=0.198 E(BOND)=3.158 E(ANGL)=18.871 | | E(IMPR)=2.793 E(VDW )=13.730 E(CDIH)=12.425 E(NOE )=56.749 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =107.670 grad(E)=0.177 E(BOND)=3.134 E(ANGL)=18.797 | | E(IMPR)=2.790 E(VDW )=13.692 E(CDIH)=12.329 E(NOE )=56.930 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.095 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.095 E(NOE)= 42.250 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.839087E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.178 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.887 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.745 Energy= 0.037 C= 1.000 Equil= -31.762 Delta= -11.017 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.904 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.90374 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.339450E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.499 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.498811 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.358 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.357896 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_18.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_18.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 19.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 310538159. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.24235 0.13595 -0.02355 ang. mom. [amu A/ps] : 1141.36386 -6267.47364 -1821.97954 kin. ener. [Kcal/mol] : 2.49996 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1538.348 E(kin)=758.819 temperature=946.357 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1979.129 E(kin)=801.533 temperature=999.628 | | Etotal =1177.596 grad(E)=62.759 E(BOND)=216.354 E(ANGL)=398.643 | | E(IMPR)=91.889 E(VDW )=11.532 E(CDIH)=135.162 E(NOE )=324.017 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1852.270 E(kin)=797.089 temperature=994.086 | | Etotal =1055.181 grad(E)=62.017 E(BOND)=252.172 E(ANGL)=386.539 | | E(IMPR)=92.353 E(VDW )=15.152 E(CDIH)=105.950 E(NOE )=203.014 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1875.283 E(kin)=798.286 temperature=995.578 | | Etotal =1076.998 grad(E)=64.978 E(BOND)=255.346 E(ANGL)=420.401 | | E(IMPR)=82.688 E(VDW )=20.242 E(CDIH)=99.034 E(NOE )=199.287 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1761.031 E(kin)=829.801 temperature=1034.883 | | Etotal =931.230 grad(E)=59.164 E(BOND)=210.417 E(ANGL)=335.110 | | E(IMPR)=89.025 E(VDW )=21.969 E(CDIH)=95.124 E(NOE )=179.585 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1831.905 E(kin)=809.742 temperature=1009.866 | | Etotal =1022.163 grad(E)=62.762 E(BOND)=248.188 E(ANGL)=323.194 | | E(IMPR)=104.630 E(VDW )=22.675 E(CDIH)=100.735 E(NOE )=222.740 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1767.715 E(kin)=801.490 temperature=999.575 | | Etotal =966.224 grad(E)=60.318 E(BOND)=236.131 E(ANGL)=356.654 | | E(IMPR)=76.753 E(VDW )=24.433 E(CDIH)=100.284 E(NOE )=171.970 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1763.894 E(kin)=814.979 temperature=1016.397 | | Etotal =948.915 grad(E)=57.471 E(BOND)=210.285 E(ANGL)=354.435 | | E(IMPR)=101.166 E(VDW )=27.693 E(CDIH)=107.200 E(NOE )=148.136 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1739.409 E(kin)=810.036 temperature=1010.233 | | Etotal =929.373 grad(E)=60.620 E(BOND)=246.361 E(ANGL)=309.758 | | E(IMPR)=74.374 E(VDW )=28.988 E(CDIH)=88.292 E(NOE )=181.599 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1729.623 E(kin)=831.915 temperature=1037.518 | | Etotal =897.709 grad(E)=54.730 E(BOND)=188.782 E(ANGL)=362.026 | | E(IMPR)=88.771 E(VDW )=30.305 E(CDIH)=58.219 E(NOE )=169.605 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1732.652 E(kin)=821.867 temperature=1024.987 | | Etotal =910.785 grad(E)=55.756 E(BOND)=207.185 E(ANGL)=348.046 | | E(IMPR)=69.930 E(VDW )=25.693 E(CDIH)=83.405 E(NOE )=176.526 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1740.509 E(kin)=781.119 temperature=974.169 | | Etotal =959.390 grad(E)=60.496 E(BOND)=203.773 E(ANGL)=413.952 | | E(IMPR)=81.581 E(VDW )=24.662 E(CDIH)=94.697 E(NOE )=140.726 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1721.612 E(kin)=801.689 temperature=999.822 | | Etotal =919.923 grad(E)=60.049 E(BOND)=259.220 E(ANGL)=335.139 | | E(IMPR)=89.123 E(VDW )=22.593 E(CDIH)=65.832 E(NOE )=148.016 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1675.604 E(kin)=793.453 temperature=989.551 | | Etotal =882.151 grad(E)=57.950 E(BOND)=201.225 E(ANGL)=366.428 | | E(IMPR)=95.014 E(VDW )=20.659 E(CDIH)=60.473 E(NOE )=138.352 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1671.684 E(kin)=799.202 temperature=996.721 | | Etotal =872.482 grad(E)=60.234 E(BOND)=260.304 E(ANGL)=304.565 | | E(IMPR)=78.082 E(VDW )=18.375 E(CDIH)=75.169 E(NOE )=135.987 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1644.460 E(kin)=788.582 temperature=983.475 | | Etotal =855.878 grad(E)=57.680 E(BOND)=205.665 E(ANGL)=317.390 | | E(IMPR)=79.699 E(VDW )=16.446 E(CDIH)=99.720 E(NOE )=136.958 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1662.585 E(kin)=823.290 temperature=1026.761 | | Etotal =839.296 grad(E)=55.762 E(BOND)=190.658 E(ANGL)=335.511 | | E(IMPR)=66.842 E(VDW )=15.788 E(CDIH)=103.700 E(NOE )=126.797 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1667.183 E(kin)=806.185 temperature=1005.429 | | Etotal =860.998 grad(E)=55.955 E(BOND)=191.380 E(ANGL)=367.866 | | E(IMPR)=89.646 E(VDW )=14.048 E(CDIH)=81.546 E(NOE )=116.511 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1652.052 E(kin)=821.916 temperature=1025.048 | | Etotal =830.136 grad(E)=56.293 E(BOND)=208.564 E(ANGL)=346.346 | | E(IMPR)=67.620 E(VDW )=14.296 E(CDIH)=72.634 E(NOE )=120.676 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1668.298 E(kin)=780.037 temperature=972.819 | | Etotal =888.260 grad(E)=59.769 E(BOND)=218.093 E(ANGL)=339.020 | | E(IMPR)=94.101 E(VDW )=17.212 E(CDIH)=96.032 E(NOE )=123.802 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1686.775 E(kin)=820.127 temperature=1022.817 | | Etotal =866.648 grad(E)=57.424 E(BOND)=230.512 E(ANGL)=347.647 | | E(IMPR)=72.076 E(VDW )=18.121 E(CDIH)=91.271 E(NOE )=107.021 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1703.371 E(kin)=828.002 temperature=1032.639 | | Etotal =875.369 grad(E)=59.116 E(BOND)=248.513 E(ANGL)=356.471 | | E(IMPR)=91.151 E(VDW )=23.878 E(CDIH)=115.377 E(NOE )=39.978 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1653.149 E(kin)=802.537 temperature=1000.880 | | Etotal =850.612 grad(E)=57.799 E(BOND)=205.810 E(ANGL)=409.312 | | E(IMPR)=86.310 E(VDW )=24.036 E(CDIH)=105.452 E(NOE )=19.692 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1620.843 E(kin)=819.943 temperature=1022.588 | | Etotal =800.899 grad(E)=56.250 E(BOND)=203.793 E(ANGL)=357.417 | | E(IMPR)=80.287 E(VDW )=25.101 E(CDIH)=108.901 E(NOE )=25.400 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1612.124 E(kin)=825.926 temperature=1030.049 | | Etotal =786.198 grad(E)=56.851 E(BOND)=212.999 E(ANGL)=335.683 | | E(IMPR)=92.970 E(VDW )=29.592 E(CDIH)=80.623 E(NOE )=34.329 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1578.969 E(kin)=809.470 temperature=1009.526 | | Etotal =769.499 grad(E)=54.584 E(BOND)=200.183 E(ANGL)=322.645 | | E(IMPR)=108.471 E(VDW )=31.682 E(CDIH)=75.990 E(NOE )=30.528 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1530.777 E(kin)=851.816 temperature=1062.338 | | Etotal =678.961 grad(E)=54.228 E(BOND)=173.126 E(ANGL)=297.414 | | E(IMPR)=76.882 E(VDW )=31.241 E(CDIH)=85.691 E(NOE )=14.606 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1569.536 E(kin)=803.555 temperature=1002.149 | | Etotal =765.982 grad(E)=56.542 E(BOND)=201.339 E(ANGL)=349.815 | | E(IMPR)=78.056 E(VDW )=31.694 E(CDIH)=81.423 E(NOE )=23.656 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1605.157 E(kin)=784.730 temperature=978.672 | | Etotal =820.428 grad(E)=58.084 E(BOND)=192.200 E(ANGL)=390.662 | | E(IMPR)=97.087 E(VDW )=34.122 E(CDIH)=74.838 E(NOE )=31.519 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1627.496 E(kin)=793.295 temperature=989.353 | | Etotal =834.201 grad(E)=59.287 E(BOND)=232.203 E(ANGL)=357.678 | | E(IMPR)=94.877 E(VDW )=37.128 E(CDIH)=79.008 E(NOE )=33.306 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1621.497 E(kin)=789.834 temperature=985.037 | | Etotal =831.664 grad(E)=58.450 E(BOND)=204.769 E(ANGL)=362.078 | | E(IMPR)=96.238 E(VDW )=43.862 E(CDIH)=91.761 E(NOE )=32.955 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1634.394 E(kin)=781.540 temperature=974.693 | | Etotal =852.854 grad(E)=57.550 E(BOND)=227.824 E(ANGL)=363.493 | | E(IMPR)=95.359 E(VDW )=48.309 E(CDIH)=96.904 E(NOE )=20.964 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1591.120 E(kin)=830.353 temperature=1035.570 | | Etotal =760.767 grad(E)=58.465 E(BOND)=206.337 E(ANGL)=327.388 | | E(IMPR)=69.102 E(VDW )=42.898 E(CDIH)=85.444 E(NOE )=29.597 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1616.504 E(kin)=806.678 temperature=1006.044 | | Etotal =809.826 grad(E)=56.816 E(BOND)=199.585 E(ANGL)=382.913 | | E(IMPR)=75.598 E(VDW )=41.787 E(CDIH)=64.382 E(NOE )=45.560 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1605.391 E(kin)=776.371 temperature=968.247 | | Etotal =829.020 grad(E)=58.682 E(BOND)=213.450 E(ANGL)=406.025 | | E(IMPR)=86.498 E(VDW )=41.668 E(CDIH)=59.980 E(NOE )=21.399 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1611.570 E(kin)=768.079 temperature=957.906 | | Etotal =843.491 grad(E)=58.690 E(BOND)=233.933 E(ANGL)=368.747 | | E(IMPR)=77.230 E(VDW )=40.279 E(CDIH)=91.764 E(NOE )=31.536 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1615.396 E(kin)=793.622 temperature=989.762 | | Etotal =821.773 grad(E)=58.901 E(BOND)=222.549 E(ANGL)=361.039 | | E(IMPR)=82.725 E(VDW )=43.035 E(CDIH)=85.685 E(NOE )=26.742 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1645.792 E(kin)=826.444 temperature=1030.695 | | Etotal =819.348 grad(E)=57.057 E(BOND)=212.844 E(ANGL)=367.643 | | E(IMPR)=96.211 E(VDW )=44.762 E(CDIH)=64.621 E(NOE )=33.268 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1619.877 E(kin)=803.961 temperature=1002.656 | | Etotal =815.916 grad(E)=58.811 E(BOND)=241.031 E(ANGL)=352.420 | | E(IMPR)=83.412 E(VDW )=45.545 E(CDIH)=69.188 E(NOE )=24.320 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1613.761 E(kin)=843.963 temperature=1052.543 | | Etotal =769.798 grad(E)=55.593 E(BOND)=210.010 E(ANGL)=336.698 | | E(IMPR)=88.597 E(VDW )=49.012 E(CDIH)=62.391 E(NOE )=23.091 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1619.631 E(kin)=794.750 temperature=991.168 | | Etotal =824.881 grad(E)=56.991 E(BOND)=208.145 E(ANGL)=352.994 | | E(IMPR)=105.588 E(VDW )=49.235 E(CDIH)=72.698 E(NOE )=36.222 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1631.332 E(kin)=806.414 temperature=1005.715 | | Etotal =824.919 grad(E)=58.487 E(BOND)=215.630 E(ANGL)=358.048 | | E(IMPR)=92.504 E(VDW )=50.159 E(CDIH)=70.537 E(NOE )=38.041 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1623.948 E(kin)=755.294 temperature=941.961 | | Etotal =868.654 grad(E)=59.781 E(BOND)=233.712 E(ANGL)=392.552 | | E(IMPR)=89.363 E(VDW )=56.818 E(CDIH)=65.165 E(NOE )=31.044 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1621.483 E(kin)=773.916 temperature=965.185 | | Etotal =847.567 grad(E)=59.158 E(BOND)=238.320 E(ANGL)=379.090 | | E(IMPR)=73.573 E(VDW )=59.733 E(CDIH)=62.220 E(NOE )=34.629 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1675.770 E(kin)=822.869 temperature=1026.237 | | Etotal =852.901 grad(E)=57.659 E(BOND)=234.079 E(ANGL)=362.745 | | E(IMPR)=65.184 E(VDW )=65.328 E(CDIH)=83.064 E(NOE )=42.500 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1673.329 E(kin)=813.283 temperature=1014.282 | | Etotal =860.046 grad(E)=58.529 E(BOND)=232.803 E(ANGL)=388.610 | | E(IMPR)=84.011 E(VDW )=66.018 E(CDIH)=58.311 E(NOE )=30.293 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1671.608 E(kin)=815.304 temperature=1016.802 | | Etotal =856.304 grad(E)=57.049 E(BOND)=204.973 E(ANGL)=377.730 | | E(IMPR)=112.858 E(VDW )=69.914 E(CDIH)=54.475 E(NOE )=36.353 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1663.942 E(kin)=795.141 temperature=991.656 | | Etotal =868.801 grad(E)=58.677 E(BOND)=234.427 E(ANGL)=408.623 | | E(IMPR)=85.926 E(VDW )=69.444 E(CDIH)=45.625 E(NOE )=24.757 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1598.484 E(kin)=791.445 temperature=987.047 | | Etotal =807.039 grad(E)=56.400 E(BOND)=212.020 E(ANGL)=363.637 | | E(IMPR)=82.234 E(VDW )=67.268 E(CDIH)=48.559 E(NOE )=33.321 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1616.766 E(kin)=786.129 temperature=980.417 | | Etotal =830.636 grad(E)=60.509 E(BOND)=227.753 E(ANGL)=378.088 | | E(IMPR)=76.330 E(VDW )=63.645 E(CDIH)=60.590 E(NOE )=24.231 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1599.360 E(kin)=756.802 temperature=943.842 | | Etotal =842.558 grad(E)=60.080 E(BOND)=217.374 E(ANGL)=412.150 | | E(IMPR)=72.022 E(VDW )=59.931 E(CDIH)=52.673 E(NOE )=28.407 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1578.318 E(kin)=825.612 temperature=1029.658 | | Etotal =752.706 grad(E)=57.177 E(BOND)=224.201 E(ANGL)=346.677 | | E(IMPR)=68.279 E(VDW )=52.474 E(CDIH)=50.691 E(NOE )=10.384 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1544.860 E(kin)=815.748 temperature=1017.356 | | Etotal =729.112 grad(E)=55.826 E(BOND)=187.997 E(ANGL)=352.761 | | E(IMPR)=82.024 E(VDW )=44.205 E(CDIH)=49.537 E(NOE )=12.587 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1516.553 E(kin)=793.569 temperature=989.695 | | Etotal =722.984 grad(E)=55.010 E(BOND)=190.216 E(ANGL)=358.722 | | E(IMPR)=61.159 E(VDW )=38.496 E(CDIH)=48.792 E(NOE )=25.601 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1519.505 E(kin)=799.903 temperature=997.595 | | Etotal =719.601 grad(E)=57.572 E(BOND)=208.728 E(ANGL)=324.849 | | E(IMPR)=97.826 E(VDW )=34.107 E(CDIH)=39.539 E(NOE )=14.552 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1538.824 E(kin)=815.957 temperature=1017.617 | | Etotal =722.867 grad(E)=56.810 E(BOND)=202.863 E(ANGL)=345.333 | | E(IMPR)=64.850 E(VDW )=32.858 E(CDIH)=45.054 E(NOE )=31.908 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1553.008 E(kin)=791.352 temperature=986.931 | | Etotal =761.656 grad(E)=57.811 E(BOND)=233.247 E(ANGL)=347.658 | | E(IMPR)=64.200 E(VDW )=32.685 E(CDIH)=58.781 E(NOE )=25.085 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1553.588 E(kin)=831.458 temperature=1036.948 | | Etotal =722.130 grad(E)=53.711 E(BOND)=215.353 E(ANGL)=332.691 | | E(IMPR)=71.475 E(VDW )=31.466 E(CDIH)=45.991 E(NOE )=25.154 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1522.166 E(kin)=775.058 temperature=966.610 | | Etotal =747.108 grad(E)=56.436 E(BOND)=210.602 E(ANGL)=352.673 | | E(IMPR)=87.110 E(VDW )=29.595 E(CDIH)=40.391 E(NOE )=26.736 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1550.693 E(kin)=842.478 temperature=1050.692 | | Etotal =708.215 grad(E)=54.744 E(BOND)=192.224 E(ANGL)=361.397 | | E(IMPR)=50.424 E(VDW )=26.471 E(CDIH)=56.940 E(NOE )=20.759 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1595.086 E(kin)=794.347 temperature=990.665 | | Etotal =800.740 grad(E)=59.476 E(BOND)=241.965 E(ANGL)=355.979 | | E(IMPR)=72.610 E(VDW )=25.802 E(CDIH)=79.121 E(NOE )=25.263 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1555.255 E(kin)=794.096 temperature=990.353 | | Etotal =761.159 grad(E)=56.191 E(BOND)=189.400 E(ANGL)=386.254 | | E(IMPR)=67.473 E(VDW )=26.198 E(CDIH)=63.000 E(NOE )=28.835 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1605.998 E(kin)=804.637 temperature=1003.499 | | Etotal =801.361 grad(E)=56.248 E(BOND)=198.591 E(ANGL)=392.439 | | E(IMPR)=80.638 E(VDW )=25.049 E(CDIH)=70.233 E(NOE )=34.411 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1659.349 E(kin)=809.478 temperature=1009.536 | | Etotal =849.871 grad(E)=60.130 E(BOND)=213.179 E(ANGL)=389.637 | | E(IMPR)=105.761 E(VDW )=22.595 E(CDIH)=78.182 E(NOE )=40.516 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1614.982 E(kin)=784.891 temperature=978.872 | | Etotal =830.091 grad(E)=58.166 E(BOND)=216.500 E(ANGL)=382.123 | | E(IMPR)=81.927 E(VDW )=18.640 E(CDIH)=76.342 E(NOE )=54.558 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1598.185 E(kin)=792.890 temperature=988.848 | | Etotal =805.295 grad(E)=58.482 E(BOND)=246.222 E(ANGL)=363.101 | | E(IMPR)=90.184 E(VDW )=13.975 E(CDIH)=56.480 E(NOE )=35.334 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1576.689 E(kin)=820.396 temperature=1023.152 | | Etotal =756.293 grad(E)=58.082 E(BOND)=209.363 E(ANGL)=363.187 | | E(IMPR)=77.610 E(VDW )=12.736 E(CDIH)=61.594 E(NOE )=31.802 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1554.179 E(kin)=777.989 temperature=970.265 | | Etotal =776.189 grad(E)=58.373 E(BOND)=219.245 E(ANGL)=353.471 | | E(IMPR)=103.882 E(VDW )=14.290 E(CDIH)=58.304 E(NOE )=26.997 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1535.203 E(kin)=819.304 temperature=1021.791 | | Etotal =715.899 grad(E)=57.817 E(BOND)=210.187 E(ANGL)=319.948 | | E(IMPR)=78.567 E(VDW )=16.807 E(CDIH)=63.098 E(NOE )=27.290 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1581.004 E(kin)=789.937 temperature=985.166 | | Etotal =791.067 grad(E)=59.755 E(BOND)=219.719 E(ANGL)=348.123 | | E(IMPR)=101.838 E(VDW )=18.900 E(CDIH)=70.263 E(NOE )=32.224 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1552.153 E(kin)=805.622 temperature=1004.727 | | Etotal =746.531 grad(E)=57.520 E(BOND)=212.294 E(ANGL)=339.673 | | E(IMPR)=80.235 E(VDW )=19.999 E(CDIH)=75.211 E(NOE )=19.118 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1572.913 E(kin)=806.371 temperature=1005.661 | | Etotal =766.542 grad(E)=59.947 E(BOND)=262.572 E(ANGL)=342.207 | | E(IMPR)=65.021 E(VDW )=19.225 E(CDIH)=59.420 E(NOE )=18.098 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1568.634 E(kin)=804.151 temperature=1002.893 | | Etotal =764.483 grad(E)=57.947 E(BOND)=219.966 E(ANGL)=348.945 | | E(IMPR)=94.351 E(VDW )=17.105 E(CDIH)=56.437 E(NOE )=27.678 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1565.409 E(kin)=801.510 temperature=999.598 | | Etotal =763.899 grad(E)=57.744 E(BOND)=216.685 E(ANGL)=353.065 | | E(IMPR)=84.572 E(VDW )=16.974 E(CDIH)=68.153 E(NOE )=24.449 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1552.550 E(kin)=773.734 temperature=964.958 | | Etotal =778.816 grad(E)=61.177 E(BOND)=222.787 E(ANGL)=370.777 | | E(IMPR)=79.024 E(VDW )=15.445 E(CDIH)=72.351 E(NOE )=18.433 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1558.163 E(kin)=820.823 temperature=1023.685 | | Etotal =737.340 grad(E)=57.125 E(BOND)=194.941 E(ANGL)=362.231 | | E(IMPR)=78.603 E(VDW )=16.700 E(CDIH)=70.797 E(NOE )=14.068 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1559.989 E(kin)=765.825 temperature=955.094 | | Etotal =794.164 grad(E)=59.757 E(BOND)=237.987 E(ANGL)=401.389 | | E(IMPR)=67.337 E(VDW )=16.688 E(CDIH)=55.775 E(NOE )=14.988 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1512.750 E(kin)=757.729 temperature=944.998 | | Etotal =755.021 grad(E)=60.379 E(BOND)=254.905 E(ANGL)=350.728 | | E(IMPR)=78.414 E(VDW )=16.453 E(CDIH)=40.571 E(NOE )=13.951 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1528.542 E(kin)=843.870 temperature=1052.428 | | Etotal =684.673 grad(E)=57.300 E(BOND)=212.191 E(ANGL)=302.933 | | E(IMPR)=97.963 E(VDW )=16.251 E(CDIH)=32.990 E(NOE )=22.344 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1492.607 E(kin)=863.128 temperature=1076.445 | | Etotal =629.480 grad(E)=53.020 E(BOND)=184.176 E(ANGL)=287.305 | | E(IMPR)=93.299 E(VDW )=15.870 E(CDIH)=25.530 E(NOE )=23.300 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1513.405 E(kin)=769.038 temperature=959.102 | | Etotal =744.367 grad(E)=57.969 E(BOND)=205.740 E(ANGL)=390.664 | | E(IMPR)=89.960 E(VDW )=13.884 E(CDIH)=21.986 E(NOE )=22.133 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1494.496 E(kin)=792.756 temperature=988.682 | | Etotal =701.740 grad(E)=57.931 E(BOND)=207.286 E(ANGL)=322.895 | | E(IMPR)=104.698 E(VDW )=14.750 E(CDIH)=34.904 E(NOE )=17.206 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1511.041 E(kin)=829.642 temperature=1034.683 | | Etotal =681.399 grad(E)=54.926 E(BOND)=224.221 E(ANGL)=322.699 | | E(IMPR)=76.916 E(VDW )=14.176 E(CDIH)=31.098 E(NOE )=12.289 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1511.814 E(kin)=773.538 temperature=964.714 | | Etotal =738.276 grad(E)=56.787 E(BOND)=192.466 E(ANGL)=380.449 | | E(IMPR)=104.265 E(VDW )=15.327 E(CDIH)=28.021 E(NOE )=17.749 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1534.630 E(kin)=789.718 temperature=984.892 | | Etotal =744.912 grad(E)=56.607 E(BOND)=264.806 E(ANGL)=317.043 | | E(IMPR)=91.092 E(VDW )=18.038 E(CDIH)=33.479 E(NOE )=20.455 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1547.946 E(kin)=786.303 temperature=980.634 | | Etotal =761.642 grad(E)=57.645 E(BOND)=234.292 E(ANGL)=349.199 | | E(IMPR)=103.810 E(VDW )=19.875 E(CDIH)=31.822 E(NOE )=22.644 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1534.577 E(kin)=795.934 temperature=992.645 | | Etotal =738.644 grad(E)=56.942 E(BOND)=199.353 E(ANGL)=386.795 | | E(IMPR)=79.859 E(VDW )=20.892 E(CDIH)=31.352 E(NOE )=20.393 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1567.004 E(kin)=815.214 temperature=1016.690 | | Etotal =751.790 grad(E)=58.925 E(BOND)=219.377 E(ANGL)=336.486 | | E(IMPR)=108.343 E(VDW )=20.497 E(CDIH)=46.073 E(NOE )=21.014 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1560.867 E(kin)=794.609 temperature=990.992 | | Etotal =766.258 grad(E)=58.710 E(BOND)=245.925 E(ANGL)=367.698 | | E(IMPR)=69.703 E(VDW )=20.792 E(CDIH)=41.669 E(NOE )=20.472 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1534.374 E(kin)=817.261 temperature=1019.243 | | Etotal =717.113 grad(E)=58.943 E(BOND)=224.372 E(ANGL)=341.746 | | E(IMPR)=82.074 E(VDW )=20.176 E(CDIH)=28.368 E(NOE )=20.377 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1533.002 E(kin)=827.625 temperature=1032.168 | | Etotal =705.377 grad(E)=57.869 E(BOND)=207.140 E(ANGL)=342.738 | | E(IMPR)=72.040 E(VDW )=17.556 E(CDIH)=31.859 E(NOE )=34.046 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1550.290 E(kin)=814.801 temperature=1016.174 | | Etotal =735.489 grad(E)=59.349 E(BOND)=233.980 E(ANGL)=327.926 | | E(IMPR)=87.034 E(VDW )=16.765 E(CDIH)=34.061 E(NOE )=35.723 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1558.484 E(kin)=812.793 temperature=1013.670 | | Etotal =745.692 grad(E)=57.911 E(BOND)=216.907 E(ANGL)=370.427 | | E(IMPR)=84.681 E(VDW )=16.412 E(CDIH)=35.053 E(NOE )=22.211 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1545.329 E(kin)=800.574 temperature=998.431 | | Etotal =744.755 grad(E)=60.667 E(BOND)=247.432 E(ANGL)=329.287 | | E(IMPR)=77.976 E(VDW )=18.359 E(CDIH)=45.569 E(NOE )=26.131 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1582.154 E(kin)=805.756 temperature=1004.895 | | Etotal =776.398 grad(E)=61.583 E(BOND)=228.257 E(ANGL)=372.691 | | E(IMPR)=80.793 E(VDW )=18.940 E(CDIH)=49.207 E(NOE )=26.511 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1542.944 E(kin)=776.421 temperature=968.310 | | Etotal =766.523 grad(E)=60.153 E(BOND)=235.177 E(ANGL)=365.110 | | E(IMPR)=68.835 E(VDW )=22.007 E(CDIH)=45.311 E(NOE )=30.083 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1595.457 E(kin)=808.839 temperature=1008.739 | | Etotal =786.618 grad(E)=62.634 E(BOND)=231.890 E(ANGL)=373.417 | | E(IMPR)=81.870 E(VDW )=23.657 E(CDIH)=42.155 E(NOE )=33.628 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1579.097 E(kin)=793.089 temperature=989.097 | | Etotal =786.008 grad(E)=58.696 E(BOND)=213.417 E(ANGL)=382.418 | | E(IMPR)=82.361 E(VDW )=23.627 E(CDIH)=46.828 E(NOE )=37.356 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1551.546 E(kin)=803.879 temperature=1002.554 | | Etotal =747.667 grad(E)=60.667 E(BOND)=214.561 E(ANGL)=338.101 | | E(IMPR)=96.518 E(VDW )=22.750 E(CDIH)=44.683 E(NOE )=31.053 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1582.343 E(kin)=816.885 temperature=1018.773 | | Etotal =765.458 grad(E)=60.817 E(BOND)=231.948 E(ANGL)=353.097 | | E(IMPR)=88.531 E(VDW )=23.509 E(CDIH)=41.132 E(NOE )=27.241 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1569.644 E(kin)=794.481 temperature=990.832 | | Etotal =775.163 grad(E)=64.120 E(BOND)=240.622 E(ANGL)=364.219 | | E(IMPR)=80.796 E(VDW )=24.897 E(CDIH)=45.637 E(NOE )=18.992 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1550.560 E(kin)=770.308 temperature=960.686 | | Etotal =780.252 grad(E)=61.952 E(BOND)=225.502 E(ANGL)=373.735 | | E(IMPR)=84.583 E(VDW )=25.902 E(CDIH)=40.526 E(NOE )=30.004 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1565.124 E(kin)=844.809 temperature=1053.600 | | Etotal =720.315 grad(E)=59.759 E(BOND)=207.321 E(ANGL)=341.795 | | E(IMPR)=88.219 E(VDW )=26.932 E(CDIH)=29.598 E(NOE )=26.451 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1596.723 E(kin)=792.080 temperature=987.838 | | Etotal =804.644 grad(E)=62.979 E(BOND)=255.657 E(ANGL)=369.472 | | E(IMPR)=88.776 E(VDW )=27.000 E(CDIH)=34.433 E(NOE )=29.305 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1573.428 E(kin)=841.087 temperature=1048.958 | | Etotal =732.341 grad(E)=61.589 E(BOND)=229.754 E(ANGL)=331.665 | | E(IMPR)=84.410 E(VDW )=25.328 E(CDIH)=29.174 E(NOE )=32.010 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1564.219 E(kin)=755.363 temperature=942.047 | | Etotal =808.856 grad(E)=63.954 E(BOND)=257.366 E(ANGL)=390.274 | | E(IMPR)=77.953 E(VDW )=22.826 E(CDIH)=31.117 E(NOE )=29.320 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1585.546 E(kin)=774.542 temperature=965.966 | | Etotal =811.003 grad(E)=64.960 E(BOND)=258.630 E(ANGL)=386.217 | | E(IMPR)=90.482 E(VDW )=21.627 E(CDIH)=35.109 E(NOE )=18.938 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1544.163 E(kin)=822.133 temperature=1025.319 | | Etotal =722.030 grad(E)=61.684 E(BOND)=238.714 E(ANGL)=336.850 | | E(IMPR)=76.027 E(VDW )=19.495 E(CDIH)=22.352 E(NOE )=28.592 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1565.388 E(kin)=776.750 temperature=968.719 | | Etotal =788.638 grad(E)=61.199 E(BOND)=233.555 E(ANGL)=390.145 | | E(IMPR)=87.916 E(VDW )=20.424 E(CDIH)=31.870 E(NOE )=24.728 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1600.116 E(kin)=792.206 temperature=987.996 | | Etotal =807.909 grad(E)=62.863 E(BOND)=254.623 E(ANGL)=387.460 | | E(IMPR)=80.104 E(VDW )=19.187 E(CDIH)=45.543 E(NOE )=20.992 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1560.001 E(kin)=782.546 temperature=975.948 | | Etotal =777.455 grad(E)=61.854 E(BOND)=235.906 E(ANGL)=365.007 | | E(IMPR)=85.999 E(VDW )=18.903 E(CDIH)=41.543 E(NOE )=30.098 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1551.607 E(kin)=803.995 temperature=1002.697 | | Etotal =747.613 grad(E)=64.893 E(BOND)=231.744 E(ANGL)=370.091 | | E(IMPR)=73.335 E(VDW )=17.664 E(CDIH)=30.939 E(NOE )=23.840 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1564.684 E(kin)=815.452 temperature=1016.987 | | Etotal =749.232 grad(E)=63.810 E(BOND)=239.931 E(ANGL)=362.616 | | E(IMPR)=68.907 E(VDW )=19.366 E(CDIH)=41.722 E(NOE )=16.689 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1557.267 E(kin)=759.445 temperature=947.138 | | Etotal =797.822 grad(E)=66.522 E(BOND)=244.142 E(ANGL)=390.285 | | E(IMPR)=92.563 E(VDW )=19.064 E(CDIH)=36.728 E(NOE )=15.041 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1570.564 E(kin)=794.593 temperature=990.972 | | Etotal =775.971 grad(E)=63.378 E(BOND)=227.389 E(ANGL)=391.970 | | E(IMPR)=73.819 E(VDW )=19.467 E(CDIH)=40.601 E(NOE )=22.725 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1577.506 E(kin)=804.433 temperature=1003.244 | | Etotal =773.073 grad(E)=63.171 E(BOND)=255.229 E(ANGL)=369.347 | | E(IMPR)=71.413 E(VDW )=19.929 E(CDIH)=32.341 E(NOE )=24.815 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1564.626 E(kin)=812.250 temperature=1012.994 | | Etotal =752.376 grad(E)=61.384 E(BOND)=249.515 E(ANGL)=350.829 | | E(IMPR)=67.258 E(VDW )=20.596 E(CDIH)=36.837 E(NOE )=27.341 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1586.829 E(kin)=833.915 temperature=1040.013 | | Etotal =752.913 grad(E)=60.995 E(BOND)=227.348 E(ANGL)=363.966 | | E(IMPR)=85.826 E(VDW )=19.968 E(CDIH)=43.874 E(NOE )=11.931 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1596.887 E(kin)=797.176 temperature=994.194 | | Etotal =799.710 grad(E)=65.689 E(BOND)=307.661 E(ANGL)=311.394 | | E(IMPR)=101.106 E(VDW )=19.907 E(CDIH)=39.760 E(NOE )=19.883 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1574.548 E(kin)=805.128 temperature=1004.111 | | Etotal =769.420 grad(E)=62.828 E(BOND)=227.276 E(ANGL)=363.539 | | E(IMPR)=96.974 E(VDW )=17.089 E(CDIH)=41.780 E(NOE )=22.763 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1588.577 E(kin)=778.484 temperature=970.882 | | Etotal =810.093 grad(E)=66.945 E(BOND)=281.536 E(ANGL)=358.884 | | E(IMPR)=79.155 E(VDW )=18.763 E(CDIH)=44.920 E(NOE )=26.835 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1582.150 E(kin)=842.162 temperature=1050.298 | | Etotal =739.987 grad(E)=62.107 E(BOND)=208.009 E(ANGL)=354.015 | | E(IMPR)=84.535 E(VDW )=19.859 E(CDIH)=42.541 E(NOE )=31.028 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1584.521 E(kin)=816.008 temperature=1017.680 | | Etotal =768.513 grad(E)=63.304 E(BOND)=252.828 E(ANGL)=312.434 | | E(IMPR)=92.866 E(VDW )=18.962 E(CDIH)=62.932 E(NOE )=28.491 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1584.474 E(kin)=805.165 temperature=1004.158 | | Etotal =779.308 grad(E)=64.877 E(BOND)=263.359 E(ANGL)=328.068 | | E(IMPR)=94.149 E(VDW )=21.787 E(CDIH)=51.490 E(NOE )=20.456 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1598.110 E(kin)=836.564 temperature=1043.317 | | Etotal =761.546 grad(E)=62.065 E(BOND)=243.024 E(ANGL)=341.550 | | E(IMPR)=84.572 E(VDW )=24.752 E(CDIH)=52.967 E(NOE )=14.682 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1609.095 E(kin)=788.989 temperature=983.984 | | Etotal =820.106 grad(E)=67.166 E(BOND)=255.678 E(ANGL)=387.438 | | E(IMPR)=78.004 E(VDW )=27.595 E(CDIH)=53.345 E(NOE )=18.045 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1634.414 E(kin)=833.824 temperature=1039.899 | | Etotal =800.590 grad(E)=63.145 E(BOND)=237.669 E(ANGL)=373.000 | | E(IMPR)=94.233 E(VDW )=28.330 E(CDIH)=52.041 E(NOE )=15.318 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1600.160 E(kin)=819.586 temperature=1022.142 | | Etotal =780.574 grad(E)=63.935 E(BOND)=269.183 E(ANGL)=334.385 | | E(IMPR)=88.366 E(VDW )=27.226 E(CDIH)=46.242 E(NOE )=15.171 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1613.895 E(kin)=810.955 temperature=1011.378 | | Etotal =802.940 grad(E)=62.468 E(BOND)=245.719 E(ANGL)=346.273 | | E(IMPR)=106.548 E(VDW )=26.598 E(CDIH)=62.311 E(NOE )=15.491 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1627.027 E(kin)=831.303 temperature=1036.755 | | Etotal =795.724 grad(E)=64.539 E(BOND)=256.059 E(ANGL)=362.193 | | E(IMPR)=80.073 E(VDW )=23.375 E(CDIH)=48.835 E(NOE )=25.190 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1602.177 E(kin)=822.409 temperature=1025.664 | | Etotal =779.767 grad(E)=64.031 E(BOND)=250.891 E(ANGL)=357.776 | | E(IMPR)=76.775 E(VDW )=19.315 E(CDIH)=47.672 E(NOE )=27.338 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1560.608 E(kin)=850.708 temperature=1060.955 | | Etotal =709.901 grad(E)=62.665 E(BOND)=238.962 E(ANGL)=303.251 | | E(IMPR)=95.150 E(VDW )=17.993 E(CDIH)=41.270 E(NOE )=13.275 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1568.144 E(kin)=754.164 temperature=940.552 | | Etotal =813.980 grad(E)=67.530 E(BOND)=294.207 E(ANGL)=356.021 | | E(IMPR)=89.370 E(VDW )=17.454 E(CDIH)=40.566 E(NOE )=16.363 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1590.258 E(kin)=809.322 temperature=1009.342 | | Etotal =780.936 grad(E)=66.570 E(BOND)=231.831 E(ANGL)=373.009 | | E(IMPR)=95.205 E(VDW )=17.130 E(CDIH)=42.842 E(NOE )=20.917 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1587.359 E(kin)=743.903 temperature=927.754 | | Etotal =843.456 grad(E)=70.683 E(BOND)=279.530 E(ANGL)=379.831 | | E(IMPR)=103.505 E(VDW )=17.373 E(CDIH)=47.215 E(NOE )=16.002 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1581.243 E(kin)=824.324 temperature=1028.052 | | Etotal =756.919 grad(E)=65.026 E(BOND)=241.521 E(ANGL)=346.469 | | E(IMPR)=96.875 E(VDW )=15.353 E(CDIH)=39.664 E(NOE )=17.037 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1594.301 E(kin)=803.150 temperature=1001.645 | | Etotal =791.151 grad(E)=65.934 E(BOND)=270.906 E(ANGL)=344.390 | | E(IMPR)=102.640 E(VDW )=15.619 E(CDIH)=37.567 E(NOE )=20.029 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1591.550 E(kin)=811.908 temperature=1012.567 | | Etotal =779.642 grad(E)=65.186 E(BOND)=262.379 E(ANGL)=350.876 | | E(IMPR)=81.730 E(VDW )=17.648 E(CDIH)=46.275 E(NOE )=20.735 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1620.999 E(kin)=769.548 temperature=959.738 | | Etotal =851.451 grad(E)=71.186 E(BOND)=301.425 E(ANGL)=372.825 | | E(IMPR)=79.393 E(VDW )=20.007 E(CDIH)=55.180 E(NOE )=22.621 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1601.139 E(kin)=824.104 temperature=1027.776 | | Etotal =777.035 grad(E)=65.223 E(BOND)=242.298 E(ANGL)=349.241 | | E(IMPR)=96.460 E(VDW )=23.629 E(CDIH)=45.254 E(NOE )=20.153 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1592.712 E(kin)=800.778 temperature=998.686 | | Etotal =791.934 grad(E)=65.977 E(BOND)=260.032 E(ANGL)=378.819 | | E(IMPR)=69.099 E(VDW )=26.491 E(CDIH)=38.108 E(NOE )=19.385 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1578.713 E(kin)=771.595 temperature=962.291 | | Etotal =807.118 grad(E)=67.739 E(BOND)=253.124 E(ANGL)=388.845 | | E(IMPR)=76.987 E(VDW )=25.864 E(CDIH)=41.946 E(NOE )=20.353 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1573.962 E(kin)=786.063 temperature=980.334 | | Etotal =787.899 grad(E)=65.082 E(BOND)=253.336 E(ANGL)=387.531 | | E(IMPR)=74.126 E(VDW )=25.869 E(CDIH)=33.512 E(NOE )=13.524 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1614.662 E(kin)=818.779 temperature=1021.136 | | Etotal =795.883 grad(E)=63.198 E(BOND)=275.972 E(ANGL)=329.685 | | E(IMPR)=100.453 E(VDW )=26.716 E(CDIH)=45.633 E(NOE )=17.424 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1586.606 E(kin)=804.676 temperature=1003.547 | | Etotal =781.931 grad(E)=62.092 E(BOND)=259.805 E(ANGL)=347.015 | | E(IMPR)=97.003 E(VDW )=24.375 E(CDIH)=40.523 E(NOE )=13.209 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1571.038 E(kin)=784.183 temperature=977.989 | | Etotal =786.855 grad(E)=66.689 E(BOND)=267.902 E(ANGL)=346.357 | | E(IMPR)=88.353 E(VDW )=24.417 E(CDIH)=38.561 E(NOE )=21.264 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1624.036 E(kin)=846.297 temperature=1055.454 | | Etotal =777.739 grad(E)=63.822 E(BOND)=240.254 E(ANGL)=359.193 | | E(IMPR)=98.749 E(VDW )=23.990 E(CDIH)=46.645 E(NOE )=8.908 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1575.527 E(kin)=782.825 temperature=976.296 | | Etotal =792.701 grad(E)=63.887 E(BOND)=256.924 E(ANGL)=362.505 | | E(IMPR)=90.444 E(VDW )=22.862 E(CDIH)=47.098 E(NOE )=12.868 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1592.663 E(kin)=810.059 temperature=1010.261 | | Etotal =782.605 grad(E)=63.606 E(BOND)=229.251 E(ANGL)=387.859 | | E(IMPR)=81.815 E(VDW )=22.030 E(CDIH)=45.461 E(NOE )=16.188 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1573.238 E(kin)=752.498 temperature=938.474 | | Etotal =820.740 grad(E)=68.420 E(BOND)=302.144 E(ANGL)=351.717 | | E(IMPR)=83.350 E(VDW )=22.262 E(CDIH)=46.194 E(NOE )=15.073 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1592.364 E(kin)=821.660 temperature=1024.728 | | Etotal =770.704 grad(E)=63.260 E(BOND)=224.197 E(ANGL)=373.721 | | E(IMPR)=80.319 E(VDW )=22.997 E(CDIH)=48.508 E(NOE )=20.961 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1582.826 E(kin)=768.778 temperature=958.777 | | Etotal =814.049 grad(E)=64.958 E(BOND)=303.504 E(ANGL)=329.141 | | E(IMPR)=81.323 E(VDW )=24.266 E(CDIH)=52.921 E(NOE )=22.893 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1585.917 E(kin)=814.165 temperature=1015.382 | | Etotal =771.752 grad(E)=66.047 E(BOND)=244.412 E(ANGL)=344.441 | | E(IMPR)=97.408 E(VDW )=23.880 E(CDIH)=46.489 E(NOE )=15.121 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1596.153 E(kin)=769.264 temperature=959.383 | | Etotal =826.890 grad(E)=65.258 E(BOND)=287.189 E(ANGL)=366.618 | | E(IMPR)=80.858 E(VDW )=23.612 E(CDIH)=42.491 E(NOE )=26.121 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1594.250 E(kin)=792.831 temperature=988.775 | | Etotal =801.419 grad(E)=64.640 E(BOND)=275.600 E(ANGL)=362.215 | | E(IMPR)=73.090 E(VDW )=21.482 E(CDIH)=43.481 E(NOE )=25.550 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1596.684 E(kin)=803.918 temperature=1002.602 | | Etotal =792.766 grad(E)=64.639 E(BOND)=229.944 E(ANGL)=373.144 | | E(IMPR)=85.759 E(VDW )=20.217 E(CDIH)=53.444 E(NOE )=30.258 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1622.451 E(kin)=812.163 temperature=1012.885 | | Etotal =810.288 grad(E)=64.045 E(BOND)=240.721 E(ANGL)=398.604 | | E(IMPR)=78.622 E(VDW )=20.039 E(CDIH)=48.423 E(NOE )=23.879 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1611.420 E(kin)=769.303 temperature=959.432 | | Etotal =842.117 grad(E)=67.170 E(BOND)=297.622 E(ANGL)=360.950 | | E(IMPR)=90.178 E(VDW )=18.212 E(CDIH)=48.054 E(NOE )=27.100 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1612.415 E(kin)=788.039 temperature=982.799 | | Etotal =824.376 grad(E)=65.904 E(BOND)=251.885 E(ANGL)=375.960 | | E(IMPR)=97.687 E(VDW )=19.087 E(CDIH)=52.180 E(NOE )=27.578 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1647.264 E(kin)=807.072 temperature=1006.535 | | Etotal =840.193 grad(E)=67.484 E(BOND)=290.810 E(ANGL)=368.559 | | E(IMPR)=74.154 E(VDW )=18.802 E(CDIH)=54.835 E(NOE )=33.033 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1640.077 E(kin)=836.016 temperature=1042.633 | | Etotal =804.061 grad(E)=68.118 E(BOND)=259.952 E(ANGL)=374.908 | | E(IMPR)=65.575 E(VDW )=18.281 E(CDIH)=56.235 E(NOE )=29.109 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1637.891 E(kin)=819.844 temperature=1022.464 | | Etotal =818.048 grad(E)=66.540 E(BOND)=270.465 E(ANGL)=361.439 | | E(IMPR)=81.709 E(VDW )=17.668 E(CDIH)=58.073 E(NOE )=28.693 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1633.481 E(kin)=820.810 temperature=1023.669 | | Etotal =812.670 grad(E)=63.825 E(BOND)=259.376 E(ANGL)=381.710 | | E(IMPR)=83.905 E(VDW )=15.835 E(CDIH)=54.122 E(NOE )=17.723 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1624.859 E(kin)=777.518 temperature=969.677 | | Etotal =847.341 grad(E)=69.795 E(BOND)=294.701 E(ANGL)=375.905 | | E(IMPR)=92.723 E(VDW )=15.133 E(CDIH)=48.746 E(NOE )=20.133 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1622.699 E(kin)=830.299 temperature=1035.503 | | Etotal =792.399 grad(E)=67.706 E(BOND)=247.774 E(ANGL)=358.822 | | E(IMPR)=79.140 E(VDW )=15.851 E(CDIH)=61.358 E(NOE )=29.455 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1624.568 E(kin)=770.893 temperature=961.415 | | Etotal =853.675 grad(E)=68.396 E(BOND)=291.608 E(ANGL)=381.539 | | E(IMPR)=66.176 E(VDW )=15.174 E(CDIH)=58.602 E(NOE )=40.576 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1680.319 E(kin)=774.115 temperature=965.434 | | Etotal =906.204 grad(E)=71.584 E(BOND)=300.652 E(ANGL)=385.015 | | E(IMPR)=99.049 E(VDW )=15.798 E(CDIH)=57.642 E(NOE )=48.048 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1620.694 E(kin)=791.806 temperature=987.497 | | Etotal =828.887 grad(E)=67.539 E(BOND)=284.111 E(ANGL)=375.280 | | E(IMPR)=80.443 E(VDW )=15.419 E(CDIH)=43.630 E(NOE )=30.004 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1646.572 E(kin)=845.610 temperature=1054.598 | | Etotal =800.962 grad(E)=63.549 E(BOND)=201.335 E(ANGL)=390.073 | | E(IMPR)=93.734 E(VDW )=14.442 E(CDIH)=55.997 E(NOE )=45.382 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1636.412 E(kin)=773.213 temperature=964.309 | | Etotal =863.199 grad(E)=70.323 E(BOND)=287.886 E(ANGL)=397.510 | | E(IMPR)=81.710 E(VDW )=13.941 E(CDIH)=47.295 E(NOE )=34.858 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1657.192 E(kin)=796.246 temperature=993.034 | | Etotal =860.946 grad(E)=70.801 E(BOND)=279.813 E(ANGL)=422.364 | | E(IMPR)=77.460 E(VDW )=13.509 E(CDIH)=43.675 E(NOE )=24.125 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1635.485 E(kin)=810.413 temperature=1010.702 | | Etotal =825.072 grad(E)=68.173 E(BOND)=297.737 E(ANGL)=330.965 | | E(IMPR)=94.745 E(VDW )=13.699 E(CDIH)=56.689 E(NOE )=31.237 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1656.181 E(kin)=834.145 temperature=1040.299 | | Etotal =822.036 grad(E)=67.452 E(BOND)=280.633 E(ANGL)=376.093 | | E(IMPR)=61.897 E(VDW )=14.653 E(CDIH)=58.706 E(NOE )=30.054 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1682.338 E(kin)=782.257 temperature=975.588 | | Etotal =900.081 grad(E)=69.651 E(BOND)=285.040 E(ANGL)=436.391 | | E(IMPR)=71.511 E(VDW )=15.120 E(CDIH)=59.151 E(NOE )=32.868 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1643.873 E(kin)=789.412 temperature=984.511 | | Etotal =854.462 grad(E)=66.584 E(BOND)=267.573 E(ANGL)=381.117 | | E(IMPR)=94.276 E(VDW )=15.195 E(CDIH)=67.715 E(NOE )=28.585 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1661.416 E(kin)=790.832 temperature=986.282 | | Etotal =870.584 grad(E)=71.172 E(BOND)=293.018 E(ANGL)=390.683 | | E(IMPR)=74.106 E(VDW )=15.776 E(CDIH)=79.110 E(NOE )=17.892 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1658.848 E(kin)=797.496 temperature=994.593 | | Etotal =861.352 grad(E)=68.962 E(BOND)=305.586 E(ANGL)=383.884 | | E(IMPR)=66.036 E(VDW )=16.174 E(CDIH)=70.001 E(NOE )=19.672 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1625.765 E(kin)=809.948 temperature=1010.122 | | Etotal =815.818 grad(E)=68.452 E(BOND)=279.343 E(ANGL)=355.463 | | E(IMPR)=76.854 E(VDW )=14.522 E(CDIH)=72.712 E(NOE )=16.923 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1659.159 E(kin)=746.569 temperature=931.079 | | Etotal =912.590 grad(E)=68.618 E(BOND)=294.084 E(ANGL)=423.046 | | E(IMPR)=85.501 E(VDW )=14.560 E(CDIH)=72.045 E(NOE )=23.355 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1673.737 E(kin)=819.618 temperature=1022.182 | | Etotal =854.119 grad(E)=68.617 E(BOND)=261.210 E(ANGL)=411.746 | | E(IMPR)=84.040 E(VDW )=14.904 E(CDIH)=64.718 E(NOE )=17.502 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1667.954 E(kin)=809.756 temperature=1009.883 | | Etotal =858.198 grad(E)=67.269 E(BOND)=258.905 E(ANGL)=385.870 | | E(IMPR)=109.889 E(VDW )=14.153 E(CDIH)=53.100 E(NOE )=36.281 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1644.856 E(kin)=813.919 temperature=1015.074 | | Etotal =830.938 grad(E)=66.773 E(BOND)=252.096 E(ANGL)=376.450 | | E(IMPR)=93.104 E(VDW )=13.293 E(CDIH)=56.653 E(NOE )=39.341 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1658.643 E(kin)=800.614 temperature=998.481 | | Etotal =858.029 grad(E)=71.056 E(BOND)=271.396 E(ANGL)=403.475 | | E(IMPR)=74.040 E(VDW )=13.576 E(CDIH)=54.484 E(NOE )=41.059 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1675.934 E(kin)=781.698 temperature=974.891 | | Etotal =894.236 grad(E)=72.446 E(BOND)=288.415 E(ANGL)=423.462 | | E(IMPR)=77.938 E(VDW )=12.766 E(CDIH)=46.010 E(NOE )=45.646 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1663.700 E(kin)=814.658 temperature=1015.997 | | Etotal =849.041 grad(E)=67.935 E(BOND)=291.024 E(ANGL)=385.622 | | E(IMPR)=64.846 E(VDW )=12.809 E(CDIH)=55.745 E(NOE )=38.996 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1637.136 E(kin)=809.200 temperature=1009.190 | | Etotal =827.936 grad(E)=66.885 E(BOND)=280.815 E(ANGL)=368.041 | | E(IMPR)=73.202 E(VDW )=12.962 E(CDIH)=50.829 E(NOE )=42.087 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1640.970 E(kin)=783.262 temperature=976.842 | | Etotal =857.707 grad(E)=69.429 E(BOND)=297.268 E(ANGL)=386.457 | | E(IMPR)=72.069 E(VDW )=12.630 E(CDIH)=58.122 E(NOE )=31.161 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1646.661 E(kin)=796.374 temperature=993.193 | | Etotal =850.288 grad(E)=71.680 E(BOND)=271.532 E(ANGL)=390.566 | | E(IMPR)=80.474 E(VDW )=15.540 E(CDIH)=65.516 E(NOE )=26.661 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1658.956 E(kin)=811.981 temperature=1012.657 | | Etotal =846.975 grad(E)=68.809 E(BOND)=287.004 E(ANGL)=388.307 | | E(IMPR)=61.679 E(VDW )=17.945 E(CDIH)=65.146 E(NOE )=26.894 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1641.065 E(kin)=783.696 temperature=977.383 | | Etotal =857.369 grad(E)=69.205 E(BOND)=287.896 E(ANGL)=381.595 | | E(IMPR)=81.616 E(VDW )=20.406 E(CDIH)=57.937 E(NOE )=27.919 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1681.131 E(kin)=803.397 temperature=1001.952 | | Etotal =877.734 grad(E)=72.062 E(BOND)=283.921 E(ANGL)=383.606 | | E(IMPR)=88.515 E(VDW )=20.706 E(CDIH)=67.872 E(NOE )=33.113 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1665.007 E(kin)=767.742 temperature=957.486 | | Etotal =897.265 grad(E)=70.715 E(BOND)=301.128 E(ANGL)=396.200 | | E(IMPR)=76.209 E(VDW )=21.542 E(CDIH)=72.338 E(NOE )=29.847 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1697.827 E(kin)=779.793 temperature=972.515 | | Etotal =918.033 grad(E)=73.542 E(BOND)=289.952 E(ANGL)=424.846 | | E(IMPR)=87.283 E(VDW )=21.541 E(CDIH)=64.189 E(NOE )=30.224 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1647.087 E(kin)=757.226 temperature=944.371 | | Etotal =889.861 grad(E)=71.120 E(BOND)=276.771 E(ANGL)=434.810 | | E(IMPR)=89.111 E(VDW )=19.383 E(CDIH)=55.889 E(NOE )=13.897 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1638.219 E(kin)=790.152 temperature=985.434 | | Etotal =848.067 grad(E)=72.108 E(BOND)=332.439 E(ANGL)=350.906 | | E(IMPR)=63.913 E(VDW )=18.440 E(CDIH)=54.855 E(NOE )=27.514 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1617.121 E(kin)=781.953 temperature=975.208 | | Etotal =835.169 grad(E)=70.703 E(BOND)=301.153 E(ANGL)=375.834 | | E(IMPR)=63.250 E(VDW )=17.065 E(CDIH)=54.449 E(NOE )=23.418 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1639.464 E(kin)=783.012 temperature=976.529 | | Etotal =856.452 grad(E)=74.392 E(BOND)=302.510 E(ANGL)=390.939 | | E(IMPR)=68.291 E(VDW )=15.828 E(CDIH)=59.951 E(NOE )=18.933 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1605.180 E(kin)=854.893 temperature=1066.175 | | Etotal =750.287 grad(E)=64.910 E(BOND)=239.878 E(ANGL)=367.759 | | E(IMPR)=56.037 E(VDW )=14.795 E(CDIH)=58.376 E(NOE )=13.443 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1625.734 E(kin)=837.794 temperature=1044.851 | | Etotal =787.940 grad(E)=69.287 E(BOND)=293.761 E(ANGL)=345.965 | | E(IMPR)=64.745 E(VDW )=14.233 E(CDIH)=54.166 E(NOE )=15.069 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1620.908 E(kin)=759.780 temperature=947.555 | | Etotal =861.129 grad(E)=72.717 E(BOND)=328.667 E(ANGL)=349.051 | | E(IMPR)=86.118 E(VDW )=14.086 E(CDIH)=66.588 E(NOE )=16.619 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1624.896 E(kin)=844.055 temperature=1052.658 | | Etotal =780.841 grad(E)=67.941 E(BOND)=271.749 E(ANGL)=355.103 | | E(IMPR)=63.958 E(VDW )=13.690 E(CDIH)=55.710 E(NOE )=20.630 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1618.930 E(kin)=807.912 temperature=1007.583 | | Etotal =811.018 grad(E)=70.024 E(BOND)=278.372 E(ANGL)=366.617 | | E(IMPR)=65.963 E(VDW )=14.753 E(CDIH)=61.950 E(NOE )=23.362 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1634.595 E(kin)=819.953 temperature=1022.600 | | Etotal =814.642 grad(E)=70.690 E(BOND)=269.480 E(ANGL)=374.327 | | E(IMPR)=77.893 E(VDW )=14.868 E(CDIH)=63.717 E(NOE )=14.358 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1633.782 E(kin)=780.610 temperature=973.534 | | Etotal =853.172 grad(E)=70.950 E(BOND)=295.078 E(ANGL)=381.979 | | E(IMPR)=81.269 E(VDW )=15.733 E(CDIH)=58.592 E(NOE )=20.521 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1644.738 E(kin)=777.133 temperature=969.197 | | Etotal =867.605 grad(E)=69.011 E(BOND)=323.218 E(ANGL)=363.633 | | E(IMPR)=84.994 E(VDW )=16.895 E(CDIH)=62.553 E(NOE )=16.313 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1619.995 E(kin)=772.290 temperature=963.158 | | Etotal =847.705 grad(E)=69.900 E(BOND)=322.375 E(ANGL)=362.625 | | E(IMPR)=66.249 E(VDW )=17.477 E(CDIH)=71.197 E(NOE )=7.782 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1633.184 E(kin)=775.676 temperature=967.381 | | Etotal =857.508 grad(E)=71.956 E(BOND)=304.665 E(ANGL)=373.420 | | E(IMPR)=74.832 E(VDW )=17.280 E(CDIH)=68.164 E(NOE )=19.147 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1632.177 E(kin)=785.788 temperature=979.991 | | Etotal =846.389 grad(E)=72.870 E(BOND)=287.579 E(ANGL)=399.216 | | E(IMPR)=70.096 E(VDW )=18.896 E(CDIH)=56.462 E(NOE )=14.141 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1619.168 E(kin)=819.368 temperature=1021.870 | | Etotal =799.800 grad(E)=69.061 E(BOND)=246.911 E(ANGL)=394.049 | | E(IMPR)=74.131 E(VDW )=19.984 E(CDIH)=52.066 E(NOE )=12.659 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1621.091 E(kin)=798.236 temperature=995.515 | | Etotal =822.855 grad(E)=70.810 E(BOND)=283.089 E(ANGL)=353.184 | | E(IMPR)=107.085 E(VDW )=22.298 E(CDIH)=41.780 E(NOE )=15.418 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1615.115 E(kin)=771.847 temperature=962.605 | | Etotal =843.268 grad(E)=71.163 E(BOND)=298.381 E(ANGL)=365.851 | | E(IMPR)=89.827 E(VDW )=22.454 E(CDIH)=42.729 E(NOE )=24.026 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1608.621 E(kin)=808.431 temperature=1008.230 | | Etotal =800.191 grad(E)=66.963 E(BOND)=281.993 E(ANGL)=347.132 | | E(IMPR)=79.832 E(VDW )=22.162 E(CDIH)=33.537 E(NOE )=35.536 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1617.594 E(kin)=830.101 temperature=1035.256 | | Etotal =787.494 grad(E)=67.399 E(BOND)=274.849 E(ANGL)=340.856 | | E(IMPR)=84.998 E(VDW )=21.746 E(CDIH)=45.377 E(NOE )=19.667 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1637.743 E(kin)=785.870 temperature=980.094 | | Etotal =851.873 grad(E)=71.348 E(BOND)=300.210 E(ANGL)=371.099 | | E(IMPR)=107.070 E(VDW )=24.361 E(CDIH)=34.934 E(NOE )=14.199 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1627.278 E(kin)=789.226 temperature=984.280 | | Etotal =838.052 grad(E)=72.074 E(BOND)=291.494 E(ANGL)=365.517 | | E(IMPR)=85.888 E(VDW )=26.462 E(CDIH)=35.614 E(NOE )=33.077 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1638.004 E(kin)=798.029 temperature=995.257 | | Etotal =839.975 grad(E)=72.151 E(BOND)=295.604 E(ANGL)=361.611 | | E(IMPR)=98.077 E(VDW )=27.919 E(CDIH)=33.131 E(NOE )=23.634 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1621.782 E(kin)=832.214 temperature=1037.891 | | Etotal =789.568 grad(E)=68.872 E(BOND)=271.804 E(ANGL)=365.673 | | E(IMPR)=74.921 E(VDW )=27.434 E(CDIH)=25.105 E(NOE )=24.631 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1628.985 E(kin)=810.127 temperature=1010.346 | | Etotal =818.858 grad(E)=70.201 E(BOND)=270.966 E(ANGL)=400.972 | | E(IMPR)=71.372 E(VDW )=27.685 E(CDIH)=27.641 E(NOE )=20.222 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1605.170 E(kin)=808.625 temperature=1008.473 | | Etotal =796.545 grad(E)=68.829 E(BOND)=275.601 E(ANGL)=365.468 | | E(IMPR)=89.402 E(VDW )=31.156 E(CDIH)=27.012 E(NOE )=7.905 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1626.645 E(kin)=772.767 temperature=963.753 | | Etotal =853.878 grad(E)=68.874 E(BOND)=300.491 E(ANGL)=374.614 | | E(IMPR)=97.079 E(VDW )=34.986 E(CDIH)=28.768 E(NOE )=17.939 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1631.799 E(kin)=800.026 temperature=997.748 | | Etotal =831.773 grad(E)=69.594 E(BOND)=283.449 E(ANGL)=353.650 | | E(IMPR)=106.916 E(VDW )=36.795 E(CDIH)=27.902 E(NOE )=23.060 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1663.807 E(kin)=809.359 temperature=1009.388 | | Etotal =854.448 grad(E)=68.175 E(BOND)=287.252 E(ANGL)=375.070 | | E(IMPR)=99.078 E(VDW )=38.840 E(CDIH)=39.499 E(NOE )=14.710 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1622.750 E(kin)=777.856 temperature=970.099 | | Etotal =844.894 grad(E)=69.281 E(BOND)=299.494 E(ANGL)=344.315 | | E(IMPR)=107.509 E(VDW )=38.487 E(CDIH)=37.780 E(NOE )=17.309 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1628.440 E(kin)=775.137 temperature=966.708 | | Etotal =853.303 grad(E)=71.424 E(BOND)=288.250 E(ANGL)=411.789 | | E(IMPR)=76.737 E(VDW )=34.042 E(CDIH)=29.169 E(NOE )=13.316 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1619.437 E(kin)=793.035 temperature=989.029 | | Etotal =826.402 grad(E)=70.408 E(BOND)=268.324 E(ANGL)=393.861 | | E(IMPR)=89.528 E(VDW )=32.542 E(CDIH)=33.253 E(NOE )=8.894 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1622.526 E(kin)=752.871 temperature=938.939 | | Etotal =869.654 grad(E)=70.572 E(BOND)=289.100 E(ANGL)=411.466 | | E(IMPR)=85.484 E(VDW )=31.640 E(CDIH)=31.016 E(NOE )=20.949 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1614.924 E(kin)=799.984 temperature=997.696 | | Etotal =814.940 grad(E)=70.418 E(BOND)=320.562 E(ANGL)=348.230 | | E(IMPR)=74.566 E(VDW )=30.791 E(CDIH)=29.216 E(NOE )=11.574 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1600.907 E(kin)=790.111 temperature=985.382 | | Etotal =810.796 grad(E)=69.662 E(BOND)=277.840 E(ANGL)=369.254 | | E(IMPR)=81.604 E(VDW )=27.877 E(CDIH)=30.110 E(NOE )=24.110 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1597.684 E(kin)=824.522 temperature=1028.298 | | Etotal =773.162 grad(E)=68.659 E(BOND)=298.566 E(ANGL)=324.650 | | E(IMPR)=77.958 E(VDW )=27.918 E(CDIH)=25.791 E(NOE )=18.278 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1599.592 E(kin)=830.040 temperature=1035.181 | | Etotal =769.552 grad(E)=66.413 E(BOND)=263.634 E(ANGL)=346.975 | | E(IMPR)=65.279 E(VDW )=28.691 E(CDIH)=40.806 E(NOE )=24.166 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1616.437 E(kin)=804.884 temperature=1003.807 | | Etotal =811.553 grad(E)=68.912 E(BOND)=283.996 E(ANGL)=351.211 | | E(IMPR)=84.460 E(VDW )=30.312 E(CDIH)=35.918 E(NOE )=25.656 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1624.217 E(kin)=759.473 temperature=947.173 | | Etotal =864.744 grad(E)=69.879 E(BOND)=292.218 E(ANGL)=416.666 | | E(IMPR)=64.545 E(VDW )=33.679 E(CDIH)=35.320 E(NOE )=22.316 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1625.345 E(kin)=816.425 temperature=1018.200 | | Etotal =808.920 grad(E)=67.709 E(BOND)=286.518 E(ANGL)=346.264 | | E(IMPR)=80.144 E(VDW )=34.173 E(CDIH)=29.968 E(NOE )=31.852 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1651.667 E(kin)=873.021 temperature=1088.783 | | Etotal =778.646 grad(E)=66.321 E(BOND)=265.707 E(ANGL)=336.913 | | E(IMPR)=87.722 E(VDW )=30.225 E(CDIH)=40.358 E(NOE )=17.721 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1641.620 E(kin)=867.663 temperature=1082.101 | | Etotal =773.957 grad(E)=70.109 E(BOND)=272.792 E(ANGL)=349.094 | | E(IMPR)=71.113 E(VDW )=29.346 E(CDIH)=29.591 E(NOE )=22.022 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1632.259 E(kin)=794.759 temperature=991.179 | | Etotal =837.500 grad(E)=71.688 E(BOND)=299.714 E(ANGL)=377.582 | | E(IMPR)=77.539 E(VDW )=26.252 E(CDIH)=32.555 E(NOE )=23.858 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1605.519 E(kin)=750.731 temperature=936.270 | | Etotal =854.788 grad(E)=68.216 E(BOND)=304.932 E(ANGL)=380.114 | | E(IMPR)=87.497 E(VDW )=23.912 E(CDIH)=37.609 E(NOE )=20.723 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1627.570 E(kin)=784.650 temperature=978.572 | | Etotal =842.920 grad(E)=70.526 E(BOND)=264.195 E(ANGL)=392.937 | | E(IMPR)=106.081 E(VDW )=22.222 E(CDIH)=32.810 E(NOE )=24.676 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1620.911 E(kin)=801.933 temperature=1000.127 | | Etotal =818.978 grad(E)=71.332 E(BOND)=300.470 E(ANGL)=361.301 | | E(IMPR)=76.212 E(VDW )=22.425 E(CDIH)=36.503 E(NOE )=22.068 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1596.287 E(kin)=765.376 temperature=954.534 | | Etotal =830.912 grad(E)=70.442 E(BOND)=309.386 E(ANGL)=373.728 | | E(IMPR)=73.246 E(VDW )=21.283 E(CDIH)=36.798 E(NOE )=16.471 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1608.763 E(kin)=817.125 temperature=1019.073 | | Etotal =791.639 grad(E)=70.255 E(BOND)=265.258 E(ANGL)=376.653 | | E(IMPR)=70.492 E(VDW )=20.594 E(CDIH)=36.390 E(NOE )=22.252 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1612.681 E(kin)=790.460 temperature=985.818 | | Etotal =822.221 grad(E)=67.987 E(BOND)=284.202 E(ANGL)=364.381 | | E(IMPR)=93.232 E(VDW )=20.298 E(CDIH)=36.050 E(NOE )=24.059 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1629.449 E(kin)=851.362 temperature=1061.772 | | Etotal =778.086 grad(E)=68.138 E(BOND)=279.470 E(ANGL)=364.366 | | E(IMPR)=62.966 E(VDW )=21.025 E(CDIH)=28.495 E(NOE )=21.765 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1614.911 E(kin)=820.471 temperature=1023.246 | | Etotal =794.440 grad(E)=69.995 E(BOND)=282.488 E(ANGL)=374.081 | | E(IMPR)=72.811 E(VDW )=20.804 E(CDIH)=30.617 E(NOE )=13.640 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1614.882 E(kin)=799.981 temperature=997.693 | | Etotal =814.900 grad(E)=65.815 E(BOND)=255.301 E(ANGL)=381.792 | | E(IMPR)=104.529 E(VDW )=21.155 E(CDIH)=33.364 E(NOE )=18.760 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1610.020 E(kin)=779.062 temperature=971.603 | | Etotal =830.958 grad(E)=70.225 E(BOND)=297.020 E(ANGL)=390.243 | | E(IMPR)=70.704 E(VDW )=22.121 E(CDIH)=38.590 E(NOE )=12.279 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1611.032 E(kin)=775.333 temperature=966.952 | | Etotal =835.699 grad(E)=67.104 E(BOND)=261.923 E(ANGL)=423.741 | | E(IMPR)=65.249 E(VDW )=22.484 E(CDIH)=39.406 E(NOE )=22.896 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1624.179 E(kin)=794.157 temperature=990.428 | | Etotal =830.022 grad(E)=66.667 E(BOND)=252.084 E(ANGL)=410.968 | | E(IMPR)=69.345 E(VDW )=24.472 E(CDIH)=46.152 E(NOE )=27.001 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1642.275 E(kin)=784.219 temperature=978.034 | | Etotal =858.056 grad(E)=72.971 E(BOND)=305.164 E(ANGL)=389.044 | | E(IMPR)=74.151 E(VDW )=24.554 E(CDIH)=45.511 E(NOE )=19.632 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1613.395 E(kin)=830.235 temperature=1035.423 | | Etotal =783.160 grad(E)=65.074 E(BOND)=288.621 E(ANGL)=349.681 | | E(IMPR)=66.338 E(VDW )=24.213 E(CDIH)=36.282 E(NOE )=18.026 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1637.633 E(kin)=832.784 temperature=1038.602 | | Etotal =804.850 grad(E)=67.284 E(BOND)=277.150 E(ANGL)=376.341 | | E(IMPR)=78.580 E(VDW )=23.190 E(CDIH)=34.993 E(NOE )=14.596 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1604.702 E(kin)=790.099 temperature=985.368 | | Etotal =814.603 grad(E)=69.157 E(BOND)=307.242 E(ANGL)=351.577 | | E(IMPR)=80.557 E(VDW )=23.948 E(CDIH)=28.733 E(NOE )=22.547 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1622.664 E(kin)=833.715 temperature=1039.763 | | Etotal =788.950 grad(E)=65.638 E(BOND)=269.694 E(ANGL)=343.579 | | E(IMPR)=86.280 E(VDW )=25.692 E(CDIH)=38.114 E(NOE )=25.590 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1650.800 E(kin)=782.755 temperature=976.208 | | Etotal =868.045 grad(E)=69.138 E(BOND)=276.581 E(ANGL)=422.924 | | E(IMPR)=77.912 E(VDW )=27.543 E(CDIH)=49.552 E(NOE )=13.534 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1621.505 E(kin)=790.105 temperature=985.376 | | Etotal =831.399 grad(E)=66.010 E(BOND)=261.828 E(ANGL)=396.091 | | E(IMPR)=82.363 E(VDW )=31.617 E(CDIH)=35.068 E(NOE )=24.432 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1618.208 E(kin)=795.165 temperature=991.686 | | Etotal =823.043 grad(E)=66.471 E(BOND)=254.798 E(ANGL)=418.766 | | E(IMPR)=64.370 E(VDW )=32.187 E(CDIH)=37.949 E(NOE )=14.973 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1615.654 E(kin)=815.990 temperature=1017.658 | | Etotal =799.664 grad(E)=65.338 E(BOND)=254.649 E(ANGL)=390.351 | | E(IMPR)=69.670 E(VDW )=29.734 E(CDIH)=42.507 E(NOE )=12.753 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1646.350 E(kin)=744.885 temperature=928.980 | | Etotal =901.465 grad(E)=72.276 E(BOND)=320.142 E(ANGL)=399.252 | | E(IMPR)=90.818 E(VDW )=27.199 E(CDIH)=45.508 E(NOE )=18.545 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1632.320 E(kin)=784.148 temperature=977.946 | | Etotal =848.172 grad(E)=67.984 E(BOND)=277.987 E(ANGL)=389.804 | | E(IMPR)=88.576 E(VDW )=29.000 E(CDIH)=53.540 E(NOE )=9.265 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1638.468 E(kin)=803.909 temperature=1002.591 | | Etotal =834.559 grad(E)=69.496 E(BOND)=295.271 E(ANGL)=353.719 | | E(IMPR)=79.122 E(VDW )=28.822 E(CDIH)=62.074 E(NOE )=15.550 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1623.985 E(kin)=768.455 temperature=958.375 | | Etotal =855.529 grad(E)=70.595 E(BOND)=285.570 E(ANGL)=421.909 | | E(IMPR)=59.585 E(VDW )=30.587 E(CDIH)=45.040 E(NOE )=12.838 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1618.391 E(kin)=838.203 temperature=1045.360 | | Etotal =780.189 grad(E)=64.354 E(BOND)=280.214 E(ANGL)=354.859 | | E(IMPR)=57.259 E(VDW )=28.049 E(CDIH)=46.993 E(NOE )=12.815 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1612.622 E(kin)=798.763 temperature=996.173 | | Etotal =813.859 grad(E)=67.232 E(BOND)=294.613 E(ANGL)=342.130 | | E(IMPR)=88.434 E(VDW )=23.528 E(CDIH)=39.036 E(NOE )=26.118 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1609.683 E(kin)=809.402 temperature=1009.442 | | Etotal =800.280 grad(E)=65.305 E(BOND)=246.541 E(ANGL)=393.450 | | E(IMPR)=86.136 E(VDW )=19.310 E(CDIH)=43.672 E(NOE )=11.171 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1619.923 E(kin)=809.303 temperature=1009.318 | | Etotal =810.619 grad(E)=65.456 E(BOND)=298.142 E(ANGL)=333.404 | | E(IMPR)=85.045 E(VDW )=16.897 E(CDIH)=41.215 E(NOE )=35.917 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1581.019 E(kin)=824.636 temperature=1028.440 | | Etotal =756.384 grad(E)=65.273 E(BOND)=267.636 E(ANGL)=342.905 | | E(IMPR)=86.584 E(VDW )=16.082 E(CDIH)=30.783 E(NOE )=12.394 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1581.414 E(kin)=802.588 temperature=1000.944 | | Etotal =778.826 grad(E)=65.536 E(BOND)=272.151 E(ANGL)=361.468 | | E(IMPR)=82.648 E(VDW )=14.568 E(CDIH)=33.744 E(NOE )=14.248 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2786.939 E(kin)=857.982 temperature=1070.028 | | Etotal =1928.957 grad(E)=149.611 E(BOND)=245.128 E(ANGL)=853.054 | | E(IMPR)=759.805 E(VDW )=15.398 E(CDIH)=36.755 E(NOE )=18.816 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1805.384 E(kin)=841.578 temperature=1049.569 | | Etotal =963.807 grad(E)=105.132 E(BOND)=277.443 E(ANGL)=434.641 | | E(IMPR)=170.133 E(VDW )=15.093 E(CDIH)=47.624 E(NOE )=18.872 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1756.228 E(kin)=821.098 temperature=1024.028 | | Etotal =935.130 grad(E)=98.329 E(BOND)=274.635 E(ANGL)=420.378 | | E(IMPR)=151.273 E(VDW )=16.408 E(CDIH)=51.236 E(NOE )=21.201 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1741.715 E(kin)=800.566 temperature=998.421 | | Etotal =941.149 grad(E)=100.753 E(BOND)=287.518 E(ANGL)=427.684 | | E(IMPR)=137.262 E(VDW )=15.133 E(CDIH)=43.868 E(NOE )=29.684 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1751.610 E(kin)=789.667 temperature=984.829 | | Etotal =961.943 grad(E)=104.883 E(BOND)=282.333 E(ANGL)=430.807 | | E(IMPR)=157.280 E(VDW )=14.805 E(CDIH)=50.389 E(NOE )=26.328 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1742.540 E(kin)=773.128 temperature=964.203 | | Etotal =969.411 grad(E)=104.060 E(BOND)=257.367 E(ANGL)=479.762 | | E(IMPR)=156.003 E(VDW )=15.600 E(CDIH)=46.759 E(NOE )=13.920 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1735.615 E(kin)=804.530 temperature=1003.365 | | Etotal =931.084 grad(E)=106.375 E(BOND)=269.138 E(ANGL)=403.310 | | E(IMPR)=169.111 E(VDW )=16.547 E(CDIH)=57.101 E(NOE )=15.877 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1741.178 E(kin)=818.301 temperature=1020.540 | | Etotal =922.877 grad(E)=100.300 E(BOND)=265.555 E(ANGL)=420.518 | | E(IMPR)=146.731 E(VDW )=16.928 E(CDIH)=54.401 E(NOE )=18.744 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1715.930 E(kin)=837.887 temperature=1044.966 | | Etotal =878.043 grad(E)=97.474 E(BOND)=259.072 E(ANGL)=410.934 | | E(IMPR)=127.895 E(VDW )=17.046 E(CDIH)=46.151 E(NOE )=16.945 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1708.187 E(kin)=806.390 temperature=1005.685 | | Etotal =901.797 grad(E)=101.807 E(BOND)=256.760 E(ANGL)=424.454 | | E(IMPR)=155.647 E(VDW )=15.050 E(CDIH)=31.643 E(NOE )=18.244 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1688.760 E(kin)=807.026 temperature=1006.478 | | Etotal =881.733 grad(E)=99.498 E(BOND)=280.384 E(ANGL)=402.571 | | E(IMPR)=134.322 E(VDW )=14.522 E(CDIH)=30.318 E(NOE )=19.616 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1708.891 E(kin)=786.426 temperature=980.787 | | Etotal =922.466 grad(E)=103.238 E(BOND)=277.990 E(ANGL)=439.026 | | E(IMPR)=131.498 E(VDW )=14.292 E(CDIH)=28.915 E(NOE )=30.744 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1706.769 E(kin)=808.833 temperature=1008.731 | | Etotal =897.936 grad(E)=101.339 E(BOND)=277.361 E(ANGL)=390.907 | | E(IMPR)=154.685 E(VDW )=13.816 E(CDIH)=38.399 E(NOE )=22.766 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1700.395 E(kin)=768.629 temperature=958.592 | | Etotal =931.766 grad(E)=98.225 E(BOND)=301.359 E(ANGL)=430.632 | | E(IMPR)=121.900 E(VDW )=14.530 E(CDIH)=45.090 E(NOE )=18.254 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1704.212 E(kin)=813.559 temperature=1014.626 | | Etotal =890.653 grad(E)=97.258 E(BOND)=288.722 E(ANGL)=365.996 | | E(IMPR)=143.460 E(VDW )=13.311 E(CDIH)=60.273 E(NOE )=18.891 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1717.393 E(kin)=824.453 temperature=1028.213 | | Etotal =892.940 grad(E)=96.498 E(BOND)=319.832 E(ANGL)=376.183 | | E(IMPR)=111.235 E(VDW )=12.758 E(CDIH)=59.574 E(NOE )=13.358 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1695.824 E(kin)=835.061 temperature=1041.441 | | Etotal =860.763 grad(E)=92.716 E(BOND)=261.541 E(ANGL)=388.689 | | E(IMPR)=129.779 E(VDW )=12.438 E(CDIH)=49.554 E(NOE )=18.762 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1674.747 E(kin)=818.206 temperature=1020.422 | | Etotal =856.540 grad(E)=93.215 E(BOND)=275.151 E(ANGL)=391.405 | | E(IMPR)=116.480 E(VDW )=13.808 E(CDIH)=43.582 E(NOE )=16.115 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1706.856 E(kin)=799.487 temperature=997.075 | | Etotal =907.370 grad(E)=95.308 E(BOND)=261.116 E(ANGL)=436.560 | | E(IMPR)=125.676 E(VDW )=16.444 E(CDIH)=46.645 E(NOE )=20.929 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1705.913 E(kin)=762.021 temperature=950.350 | | Etotal =943.893 grad(E)=101.555 E(BOND)=329.177 E(ANGL)=398.332 | | E(IMPR)=144.878 E(VDW )=16.510 E(CDIH)=33.837 E(NOE )=21.159 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1700.681 E(kin)=809.154 temperature=1009.132 | | Etotal =891.527 grad(E)=97.904 E(BOND)=269.090 E(ANGL)=445.390 | | E(IMPR)=108.807 E(VDW )=15.674 E(CDIH)=31.610 E(NOE )=20.956 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1665.269 E(kin)=834.052 temperature=1040.184 | | Etotal =831.217 grad(E)=91.808 E(BOND)=266.364 E(ANGL)=393.533 | | E(IMPR)=108.985 E(VDW )=15.381 E(CDIH)=34.922 E(NOE )=12.031 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1699.850 E(kin)=787.325 temperature=981.909 | | Etotal =912.525 grad(E)=98.581 E(BOND)=299.947 E(ANGL)=401.985 | | E(IMPR)=121.230 E(VDW )=15.933 E(CDIH)=49.447 E(NOE )=23.983 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1700.638 E(kin)=766.028 temperature=955.347 | | Etotal =934.611 grad(E)=98.550 E(BOND)=308.765 E(ANGL)=430.806 | | E(IMPR)=125.033 E(VDW )=15.597 E(CDIH)=45.626 E(NOE )=8.782 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1679.586 E(kin)=796.030 temperature=992.765 | | Etotal =883.555 grad(E)=93.199 E(BOND)=302.315 E(ANGL)=391.923 | | E(IMPR)=119.820 E(VDW )=14.352 E(CDIH)=34.776 E(NOE )=20.369 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1719.546 E(kin)=813.269 temperature=1014.264 | | Etotal =906.277 grad(E)=97.420 E(BOND)=295.856 E(ANGL)=424.047 | | E(IMPR)=109.319 E(VDW )=14.689 E(CDIH)=32.423 E(NOE )=29.943 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1708.205 E(kin)=806.045 temperature=1005.254 | | Etotal =902.161 grad(E)=96.120 E(BOND)=295.778 E(ANGL)=400.046 | | E(IMPR)=120.500 E(VDW )=15.111 E(CDIH)=32.451 E(NOE )=38.275 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1702.537 E(kin)=833.337 temperature=1039.292 | | Etotal =869.200 grad(E)=95.438 E(BOND)=303.109 E(ANGL)=383.601 | | E(IMPR)=115.265 E(VDW )=16.183 E(CDIH)=34.972 E(NOE )=16.070 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1683.585 E(kin)=819.706 temperature=1022.293 | | Etotal =863.878 grad(E)=94.558 E(BOND)=286.662 E(ANGL)=393.096 | | E(IMPR)=107.309 E(VDW )=16.823 E(CDIH)=31.858 E(NOE )=28.131 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1685.911 E(kin)=782.914 temperature=976.407 | | Etotal =902.996 grad(E)=97.384 E(BOND)=295.649 E(ANGL)=414.245 | | E(IMPR)=127.916 E(VDW )=15.576 E(CDIH)=29.705 E(NOE )=19.904 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1674.184 E(kin)=797.455 temperature=994.542 | | Etotal =876.730 grad(E)=94.997 E(BOND)=323.380 E(ANGL)=381.110 | | E(IMPR)=109.486 E(VDW )=16.062 E(CDIH)=28.123 E(NOE )=18.569 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1676.132 E(kin)=800.761 temperature=998.665 | | Etotal =875.371 grad(E)=97.409 E(BOND)=309.421 E(ANGL)=382.545 | | E(IMPR)=121.544 E(VDW )=17.793 E(CDIH)=28.597 E(NOE )=15.472 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1677.616 E(kin)=820.087 temperature=1022.767 | | Etotal =857.529 grad(E)=97.005 E(BOND)=268.855 E(ANGL)=405.717 | | E(IMPR)=108.809 E(VDW )=18.449 E(CDIH)=36.494 E(NOE )=19.205 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1698.106 E(kin)=802.814 temperature=1001.226 | | Etotal =895.292 grad(E)=95.251 E(BOND)=297.841 E(ANGL)=418.800 | | E(IMPR)=103.066 E(VDW )=19.703 E(CDIH)=29.419 E(NOE )=26.463 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1714.410 E(kin)=818.492 temperature=1020.778 | | Etotal =895.918 grad(E)=92.426 E(BOND)=304.744 E(ANGL)=399.245 | | E(IMPR)=104.968 E(VDW )=17.592 E(CDIH)=24.794 E(NOE )=44.574 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1697.908 E(kin)=833.867 temperature=1039.952 | | Etotal =864.041 grad(E)=99.155 E(BOND)=303.064 E(ANGL)=404.970 | | E(IMPR)=100.822 E(VDW )=16.830 E(CDIH)=25.101 E(NOE )=13.254 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1678.433 E(kin)=803.339 temperature=1001.880 | | Etotal =875.093 grad(E)=94.653 E(BOND)=300.215 E(ANGL)=399.414 | | E(IMPR)=108.522 E(VDW )=17.779 E(CDIH)=26.305 E(NOE )=22.859 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1684.624 E(kin)=767.745 temperature=957.489 | | Etotal =916.879 grad(E)=98.787 E(BOND)=333.258 E(ANGL)=405.892 | | E(IMPR)=93.951 E(VDW )=20.345 E(CDIH)=39.394 E(NOE )=24.039 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1717.766 E(kin)=815.434 temperature=1016.964 | | Etotal =902.332 grad(E)=98.753 E(BOND)=316.472 E(ANGL)=407.572 | | E(IMPR)=84.000 E(VDW )=23.095 E(CDIH)=39.930 E(NOE )=31.264 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1724.132 E(kin)=790.727 temperature=986.151 | | Etotal =933.405 grad(E)=98.307 E(BOND)=299.005 E(ANGL)=448.936 | | E(IMPR)=105.091 E(VDW )=23.477 E(CDIH)=31.348 E(NOE )=25.549 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1720.652 E(kin)=823.927 temperature=1027.556 | | Etotal =896.725 grad(E)=96.110 E(BOND)=283.933 E(ANGL)=431.967 | | E(IMPR)=109.648 E(VDW )=22.740 E(CDIH)=32.792 E(NOE )=15.647 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1687.070 E(kin)=829.377 temperature=1034.353 | | Etotal =857.693 grad(E)=92.184 E(BOND)=286.170 E(ANGL)=372.827 | | E(IMPR)=117.871 E(VDW )=20.979 E(CDIH)=34.047 E(NOE )=25.799 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1693.778 E(kin)=781.811 temperature=975.032 | | Etotal =911.967 grad(E)=95.937 E(BOND)=320.177 E(ANGL)=409.251 | | E(IMPR)=109.794 E(VDW )=21.432 E(CDIH)=26.268 E(NOE )=25.046 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1688.155 E(kin)=776.985 temperature=969.013 | | Etotal =911.170 grad(E)=95.500 E(BOND)=325.956 E(ANGL)=385.305 | | E(IMPR)=127.791 E(VDW )=20.515 E(CDIH)=30.733 E(NOE )=20.870 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1682.925 E(kin)=767.903 temperature=957.686 | | Etotal =915.023 grad(E)=93.414 E(BOND)=326.739 E(ANGL)=404.043 | | E(IMPR)=113.490 E(VDW )=18.033 E(CDIH)=32.908 E(NOE )=19.811 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1694.725 E(kin)=757.298 temperature=944.460 | | Etotal =937.426 grad(E)=97.741 E(BOND)=328.722 E(ANGL)=427.648 | | E(IMPR)=95.121 E(VDW )=18.043 E(CDIH)=35.904 E(NOE )=31.989 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1675.472 E(kin)=804.591 temperature=1003.441 | | Etotal =870.881 grad(E)=91.906 E(BOND)=266.549 E(ANGL)=414.283 | | E(IMPR)=121.030 E(VDW )=17.559 E(CDIH)=30.998 E(NOE )=20.462 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1682.070 E(kin)=808.893 temperature=1008.806 | | Etotal =873.177 grad(E)=92.472 E(BOND)=295.880 E(ANGL)=379.266 | | E(IMPR)=125.372 E(VDW )=17.823 E(CDIH)=34.219 E(NOE )=20.617 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1697.309 E(kin)=809.946 temperature=1010.120 | | Etotal =887.363 grad(E)=94.374 E(BOND)=328.012 E(ANGL)=365.070 | | E(IMPR)=120.128 E(VDW )=16.029 E(CDIH)=28.174 E(NOE )=29.949 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1707.853 E(kin)=779.950 temperature=972.711 | | Etotal =927.902 grad(E)=99.234 E(BOND)=279.592 E(ANGL)=465.343 | | E(IMPR)=112.112 E(VDW )=15.030 E(CDIH)=26.181 E(NOE )=29.645 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1684.049 E(kin)=797.366 temperature=994.430 | | Etotal =886.684 grad(E)=93.078 E(BOND)=261.056 E(ANGL)=449.273 | | E(IMPR)=105.545 E(VDW )=14.627 E(CDIH)=35.923 E(NOE )=20.260 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1701.872 E(kin)=834.094 temperature=1040.236 | | Etotal =867.778 grad(E)=92.809 E(BOND)=265.651 E(ANGL)=426.648 | | E(IMPR)=102.435 E(VDW )=13.374 E(CDIH)=34.876 E(NOE )=24.794 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1694.373 E(kin)=822.131 temperature=1025.316 | | Etotal =872.242 grad(E)=93.681 E(BOND)=317.087 E(ANGL)=388.726 | | E(IMPR)=102.776 E(VDW )=14.540 E(CDIH)=32.058 E(NOE )=17.055 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1683.485 E(kin)=808.064 temperature=1007.773 | | Etotal =875.421 grad(E)=94.799 E(BOND)=281.976 E(ANGL)=399.366 | | E(IMPR)=128.966 E(VDW )=14.987 E(CDIH)=32.342 E(NOE )=17.784 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1674.293 E(kin)=790.810 temperature=986.254 | | Etotal =883.483 grad(E)=93.807 E(BOND)=319.900 E(ANGL)=401.908 | | E(IMPR)=94.885 E(VDW )=15.147 E(CDIH)=25.635 E(NOE )=26.008 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1686.749 E(kin)=787.787 temperature=982.485 | | Etotal =898.962 grad(E)=95.577 E(BOND)=306.964 E(ANGL)=410.186 | | E(IMPR)=120.221 E(VDW )=15.070 E(CDIH)=25.157 E(NOE )=21.363 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1682.966 E(kin)=824.580 temperature=1028.370 | | Etotal =858.386 grad(E)=94.353 E(BOND)=297.199 E(ANGL)=393.998 | | E(IMPR)=98.028 E(VDW )=16.272 E(CDIH)=27.922 E(NOE )=24.968 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1674.059 E(kin)=766.383 temperature=955.791 | | Etotal =907.676 grad(E)=96.917 E(BOND)=327.375 E(ANGL)=396.819 | | E(IMPR)=119.571 E(VDW )=16.478 E(CDIH)=31.279 E(NOE )=16.154 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1681.723 E(kin)=797.929 temperature=995.133 | | Etotal =883.795 grad(E)=93.021 E(BOND)=327.274 E(ANGL)=382.751 | | E(IMPR)=107.615 E(VDW )=15.445 E(CDIH)=33.708 E(NOE )=17.002 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1680.523 E(kin)=800.429 temperature=998.251 | | Etotal =880.094 grad(E)=94.801 E(BOND)=269.246 E(ANGL)=414.644 | | E(IMPR)=122.026 E(VDW )=16.240 E(CDIH)=40.169 E(NOE )=17.769 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1699.057 E(kin)=854.612 temperature=1065.825 | | Etotal =844.445 grad(E)=91.972 E(BOND)=253.487 E(ANGL)=410.309 | | E(IMPR)=111.136 E(VDW )=15.392 E(CDIH)=35.623 E(NOE )=18.498 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1684.882 E(kin)=786.123 temperature=980.409 | | Etotal =898.759 grad(E)=95.478 E(BOND)=314.253 E(ANGL)=407.283 | | E(IMPR)=104.983 E(VDW )=14.417 E(CDIH)=34.244 E(NOE )=23.579 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1685.743 E(kin)=840.025 temperature=1047.632 | | Etotal =845.719 grad(E)=91.869 E(BOND)=233.818 E(ANGL)=421.671 | | E(IMPR)=115.527 E(VDW )=14.748 E(CDIH)=34.101 E(NOE )=25.854 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1708.154 E(kin)=783.291 temperature=976.878 | | Etotal =924.862 grad(E)=93.440 E(BOND)=297.988 E(ANGL)=415.931 | | E(IMPR)=120.308 E(VDW )=15.615 E(CDIH)=35.649 E(NOE )=39.373 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1697.688 E(kin)=781.918 temperature=975.165 | | Etotal =915.770 grad(E)=96.284 E(BOND)=271.457 E(ANGL)=469.217 | | E(IMPR)=114.880 E(VDW )=16.274 E(CDIH)=33.713 E(NOE )=10.228 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1743.406 E(kin)=786.158 temperature=980.453 | | Etotal =957.248 grad(E)=99.044 E(BOND)=273.097 E(ANGL)=471.860 | | E(IMPR)=128.239 E(VDW )=15.341 E(CDIH)=24.794 E(NOE )=43.917 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1704.998 E(kin)=854.020 temperature=1065.086 | | Etotal =850.978 grad(E)=93.151 E(BOND)=249.973 E(ANGL)=415.032 | | E(IMPR)=105.266 E(VDW )=15.348 E(CDIH)=32.294 E(NOE )=33.065 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1704.686 E(kin)=801.875 temperature=1000.054 | | Etotal =902.811 grad(E)=91.166 E(BOND)=331.179 E(ANGL)=387.475 | | E(IMPR)=104.956 E(VDW )=16.115 E(CDIH)=40.588 E(NOE )=22.498 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1689.315 E(kin)=789.825 temperature=985.026 | | Etotal =899.490 grad(E)=97.073 E(BOND)=286.570 E(ANGL)=453.753 | | E(IMPR)=92.382 E(VDW )=14.063 E(CDIH)=29.089 E(NOE )=23.633 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1691.803 E(kin)=797.622 temperature=994.750 | | Etotal =894.181 grad(E)=95.583 E(BOND)=306.695 E(ANGL)=425.776 | | E(IMPR)=91.963 E(VDW )=14.139 E(CDIH)=31.779 E(NOE )=23.828 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1693.247 E(kin)=762.994 temperature=951.564 | | Etotal =930.253 grad(E)=94.060 E(BOND)=331.667 E(ANGL)=429.265 | | E(IMPR)=95.659 E(VDW )=14.960 E(CDIH)=36.352 E(NOE )=22.350 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1708.802 E(kin)=773.131 temperature=964.206 | | Etotal =935.671 grad(E)=99.423 E(BOND)=296.171 E(ANGL)=442.685 | | E(IMPR)=119.381 E(VDW )=16.203 E(CDIH)=37.032 E(NOE )=24.199 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1730.896 E(kin)=836.298 temperature=1042.985 | | Etotal =894.598 grad(E)=96.115 E(BOND)=297.923 E(ANGL)=415.348 | | E(IMPR)=105.834 E(VDW )=16.555 E(CDIH)=40.151 E(NOE )=18.788 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1691.164 E(kin)=811.687 temperature=1012.291 | | Etotal =879.477 grad(E)=93.707 E(BOND)=304.129 E(ANGL)=387.964 | | E(IMPR)=125.577 E(VDW )=15.794 E(CDIH)=30.159 E(NOE )=15.853 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1669.175 E(kin)=849.425 temperature=1059.356 | | Etotal =819.750 grad(E)=91.530 E(BOND)=271.130 E(ANGL)=371.024 | | E(IMPR)=100.385 E(VDW )=15.040 E(CDIH)=36.099 E(NOE )=26.070 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1688.314 E(kin)=830.287 temperature=1035.488 | | Etotal =858.027 grad(E)=92.502 E(BOND)=250.448 E(ANGL)=404.233 | | E(IMPR)=135.015 E(VDW )=14.928 E(CDIH)=36.613 E(NOE )=16.790 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1708.118 E(kin)=789.540 temperature=984.670 | | Etotal =918.578 grad(E)=98.635 E(BOND)=287.035 E(ANGL)=438.443 | | E(IMPR)=117.340 E(VDW )=15.600 E(CDIH)=36.471 E(NOE )=23.690 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1707.260 E(kin)=817.195 temperature=1019.160 | | Etotal =890.066 grad(E)=94.367 E(BOND)=299.034 E(ANGL)=392.358 | | E(IMPR)=128.261 E(VDW )=17.099 E(CDIH)=33.260 E(NOE )=20.053 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1710.657 E(kin)=820.471 temperature=1023.246 | | Etotal =890.186 grad(E)=92.635 E(BOND)=290.750 E(ANGL)=424.123 | | E(IMPR)=97.962 E(VDW )=16.451 E(CDIH)=34.860 E(NOE )=26.040 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1706.252 E(kin)=797.471 temperature=994.562 | | Etotal =908.781 grad(E)=95.344 E(BOND)=295.821 E(ANGL)=402.621 | | E(IMPR)=132.950 E(VDW )=15.162 E(CDIH)=33.952 E(NOE )=28.277 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1723.906 E(kin)=814.878 temperature=1016.270 | | Etotal =909.028 grad(E)=93.492 E(BOND)=287.313 E(ANGL)=440.243 | | E(IMPR)=111.654 E(VDW )=15.452 E(CDIH)=26.340 E(NOE )=28.027 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1688.635 E(kin)=781.969 temperature=975.229 | | Etotal =906.665 grad(E)=92.045 E(BOND)=284.161 E(ANGL)=436.598 | | E(IMPR)=105.331 E(VDW )=15.646 E(CDIH)=38.544 E(NOE )=26.386 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1699.383 E(kin)=839.289 temperature=1046.715 | | Etotal =860.094 grad(E)=92.742 E(BOND)=277.617 E(ANGL)=386.568 | | E(IMPR)=109.280 E(VDW )=18.098 E(CDIH)=48.999 E(NOE )=19.532 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1706.277 E(kin)=819.141 temperature=1021.588 | | Etotal =887.136 grad(E)=94.456 E(BOND)=327.513 E(ANGL)=369.716 | | E(IMPR)=108.054 E(VDW )=16.906 E(CDIH)=50.522 E(NOE )=14.424 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1701.375 E(kin)=766.454 temperature=955.879 | | Etotal =934.921 grad(E)=98.236 E(BOND)=317.849 E(ANGL)=431.213 | | E(IMPR)=120.448 E(VDW )=15.935 E(CDIH)=34.849 E(NOE )=14.627 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1679.311 E(kin)=826.320 temperature=1030.540 | | Etotal =852.991 grad(E)=91.602 E(BOND)=313.552 E(ANGL)=356.891 | | E(IMPR)=104.994 E(VDW )=15.985 E(CDIH)=39.934 E(NOE )=21.634 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1670.467 E(kin)=819.005 temperature=1021.418 | | Etotal =851.462 grad(E)=92.554 E(BOND)=323.276 E(ANGL)=371.636 | | E(IMPR)=84.531 E(VDW )=17.640 E(CDIH)=29.774 E(NOE )=24.605 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1694.799 E(kin)=771.124 temperature=961.703 | | Etotal =923.675 grad(E)=97.121 E(BOND)=262.795 E(ANGL)=456.488 | | E(IMPR)=124.788 E(VDW )=18.635 E(CDIH)=39.632 E(NOE )=21.337 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1698.449 E(kin)=832.373 temperature=1038.090 | | Etotal =866.076 grad(E)=92.451 E(BOND)=287.554 E(ANGL)=401.972 | | E(IMPR)=106.416 E(VDW )=19.824 E(CDIH)=38.531 E(NOE )=11.779 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1694.784 E(kin)=842.415 temperature=1050.613 | | Etotal =852.370 grad(E)=92.582 E(BOND)=295.188 E(ANGL)=373.795 | | E(IMPR)=108.848 E(VDW )=20.946 E(CDIH)=39.926 E(NOE )=13.668 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1703.284 E(kin)=780.082 temperature=972.875 | | Etotal =923.202 grad(E)=96.272 E(BOND)=281.216 E(ANGL)=440.353 | | E(IMPR)=123.094 E(VDW )=21.414 E(CDIH)=32.792 E(NOE )=24.335 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1720.204 E(kin)=828.999 temperature=1033.882 | | Etotal =891.205 grad(E)=99.406 E(BOND)=281.516 E(ANGL)=402.998 | | E(IMPR)=131.294 E(VDW )=20.504 E(CDIH)=26.749 E(NOE )=28.143 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1700.481 E(kin)=789.192 temperature=984.236 | | Etotal =911.290 grad(E)=94.763 E(BOND)=307.187 E(ANGL)=417.448 | | E(IMPR)=100.452 E(VDW )=19.665 E(CDIH)=36.096 E(NOE )=30.442 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1700.899 E(kin)=782.967 temperature=976.474 | | Etotal =917.931 grad(E)=94.620 E(BOND)=274.756 E(ANGL)=442.703 | | E(IMPR)=134.025 E(VDW )=17.618 E(CDIH)=31.486 E(NOE )=17.343 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1702.163 E(kin)=811.428 temperature=1011.968 | | Etotal =890.735 grad(E)=93.947 E(BOND)=298.126 E(ANGL)=389.579 | | E(IMPR)=129.499 E(VDW )=16.053 E(CDIH)=33.525 E(NOE )=23.954 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1686.498 E(kin)=795.049 temperature=991.541 | | Etotal =891.449 grad(E)=90.798 E(BOND)=302.392 E(ANGL)=404.790 | | E(IMPR)=106.282 E(VDW )=14.450 E(CDIH)=41.298 E(NOE )=22.236 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1683.006 E(kin)=827.352 temperature=1031.828 | | Etotal =855.654 grad(E)=94.344 E(BOND)=267.094 E(ANGL)=367.945 | | E(IMPR)=157.758 E(VDW )=14.947 E(CDIH)=32.706 E(NOE )=15.204 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1685.338 E(kin)=769.511 temperature=959.691 | | Etotal =915.828 grad(E)=94.752 E(BOND)=294.115 E(ANGL)=438.629 | | E(IMPR)=110.752 E(VDW )=16.379 E(CDIH)=37.106 E(NOE )=18.846 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1693.398 E(kin)=834.544 temperature=1040.797 | | Etotal =858.854 grad(E)=90.882 E(BOND)=312.450 E(ANGL)=365.020 | | E(IMPR)=104.266 E(VDW )=17.397 E(CDIH)=41.344 E(NOE )=18.377 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1715.841 E(kin)=855.920 temperature=1067.456 | | Etotal =859.921 grad(E)=92.305 E(BOND)=292.652 E(ANGL)=390.491 | | E(IMPR)=92.619 E(VDW )=17.882 E(CDIH)=37.968 E(NOE )=28.309 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1703.782 E(kin)=799.587 temperature=997.201 | | Etotal =904.195 grad(E)=93.859 E(BOND)=276.537 E(ANGL)=439.354 | | E(IMPR)=109.778 E(VDW )=19.109 E(CDIH)=42.962 E(NOE )=16.455 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1712.601 E(kin)=827.176 temperature=1031.608 | | Etotal =885.424 grad(E)=97.716 E(BOND)=288.408 E(ANGL)=389.789 | | E(IMPR)=122.474 E(VDW )=19.456 E(CDIH)=33.343 E(NOE )=31.954 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1704.803 E(kin)=741.197 temperature=924.380 | | Etotal =963.606 grad(E)=98.949 E(BOND)=321.805 E(ANGL)=444.271 | | E(IMPR)=118.050 E(VDW )=19.355 E(CDIH)=35.640 E(NOE )=24.486 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1689.312 E(kin)=889.517 temperature=1109.356 | | Etotal =799.795 grad(E)=90.027 E(BOND)=255.352 E(ANGL)=377.061 | | E(IMPR)=89.561 E(VDW )=18.332 E(CDIH)=36.708 E(NOE )=22.782 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1705.313 E(kin)=803.968 temperature=1002.664 | | Etotal =901.346 grad(E)=95.398 E(BOND)=293.263 E(ANGL)=412.184 | | E(IMPR)=101.664 E(VDW )=19.402 E(CDIH)=35.764 E(NOE )=39.070 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1721.480 E(kin)=781.547 temperature=974.702 | | Etotal =939.934 grad(E)=97.949 E(BOND)=314.405 E(ANGL)=435.649 | | E(IMPR)=122.273 E(VDW )=20.919 E(CDIH)=32.208 E(NOE )=14.478 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1725.778 E(kin)=798.297 temperature=995.592 | | Etotal =927.481 grad(E)=99.316 E(BOND)=321.288 E(ANGL)=393.166 | | E(IMPR)=131.609 E(VDW )=20.864 E(CDIH)=38.528 E(NOE )=22.026 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1688.545 E(kin)=852.148 temperature=1062.752 | | Etotal =836.397 grad(E)=89.769 E(BOND)=244.583 E(ANGL)=410.324 | | E(IMPR)=108.191 E(VDW )=20.258 E(CDIH)=31.704 E(NOE )=21.337 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1697.939 E(kin)=777.994 temperature=970.271 | | Etotal =919.945 grad(E)=98.775 E(BOND)=296.500 E(ANGL)=436.907 | | E(IMPR)=108.374 E(VDW )=18.001 E(CDIH)=31.042 E(NOE )=29.122 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1698.782 E(kin)=808.159 temperature=1007.892 | | Etotal =890.622 grad(E)=93.571 E(BOND)=313.247 E(ANGL)=382.920 | | E(IMPR)=106.949 E(VDW )=17.750 E(CDIH)=37.097 E(NOE )=32.661 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1722.159 E(kin)=776.136 temperature=967.953 | | Etotal =946.024 grad(E)=93.382 E(BOND)=331.471 E(ANGL)=386.856 | | E(IMPR)=131.712 E(VDW )=18.291 E(CDIH)=47.716 E(NOE )=29.978 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1724.669 E(kin)=774.345 temperature=965.720 | | Etotal =950.324 grad(E)=96.056 E(BOND)=310.489 E(ANGL)=455.557 | | E(IMPR)=98.544 E(VDW )=18.896 E(CDIH)=48.956 E(NOE )=17.881 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1703.216 E(kin)=761.680 temperature=949.925 | | Etotal =941.536 grad(E)=94.972 E(BOND)=346.210 E(ANGL)=387.603 | | E(IMPR)=114.945 E(VDW )=18.236 E(CDIH)=40.970 E(NOE )=33.572 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1705.155 E(kin)=807.729 temperature=1007.355 | | Etotal =897.426 grad(E)=94.971 E(BOND)=302.465 E(ANGL)=395.579 | | E(IMPR)=120.337 E(VDW )=18.796 E(CDIH)=39.390 E(NOE )=20.859 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1725.803 E(kin)=821.787 temperature=1024.888 | | Etotal =904.016 grad(E)=95.737 E(BOND)=296.105 E(ANGL)=414.373 | | E(IMPR)=102.494 E(VDW )=19.929 E(CDIH)=48.049 E(NOE )=23.065 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1736.852 E(kin)=782.230 temperature=975.554 | | Etotal =954.622 grad(E)=98.704 E(BOND)=321.793 E(ANGL)=423.674 | | E(IMPR)=130.301 E(VDW )=20.836 E(CDIH)=43.580 E(NOE )=14.439 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1738.135 E(kin)=875.259 temperature=1091.574 | | Etotal =862.876 grad(E)=94.192 E(BOND)=283.012 E(ANGL)=378.847 | | E(IMPR)=117.962 E(VDW )=21.763 E(CDIH)=37.115 E(NOE )=24.176 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1719.221 E(kin)=788.459 temperature=983.323 | | Etotal =930.762 grad(E)=97.232 E(BOND)=337.805 E(ANGL)=400.496 | | E(IMPR)=111.523 E(VDW )=21.701 E(CDIH)=37.639 E(NOE )=21.598 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1726.932 E(kin)=743.833 temperature=927.667 | | Etotal =983.099 grad(E)=97.917 E(BOND)=349.310 E(ANGL)=459.576 | | E(IMPR)=98.732 E(VDW )=22.477 E(CDIH)=34.577 E(NOE )=18.427 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1726.198 E(kin)=811.102 temperature=1011.561 | | Etotal =915.096 grad(E)=97.937 E(BOND)=279.436 E(ANGL)=439.075 | | E(IMPR)=113.083 E(VDW )=22.601 E(CDIH)=37.553 E(NOE )=23.348 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1736.881 E(kin)=762.698 temperature=951.195 | | Etotal =974.184 grad(E)=99.390 E(BOND)=322.685 E(ANGL)=459.332 | | E(IMPR)=101.419 E(VDW )=23.922 E(CDIH)=44.437 E(NOE )=22.389 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1739.145 E(kin)=772.589 temperature=963.530 | | Etotal =966.556 grad(E)=103.533 E(BOND)=301.494 E(ANGL)=444.764 | | E(IMPR)=141.509 E(VDW )=24.216 E(CDIH)=40.452 E(NOE )=14.122 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1711.839 E(kin)=810.068 temperature=1010.271 | | Etotal =901.772 grad(E)=99.763 E(BOND)=305.511 E(ANGL)=404.407 | | E(IMPR)=118.342 E(VDW )=24.247 E(CDIH)=31.834 E(NOE )=17.430 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1717.666 E(kin)=793.891 temperature=990.096 | | Etotal =923.776 grad(E)=100.234 E(BOND)=313.976 E(ANGL)=423.902 | | E(IMPR)=114.542 E(VDW )=21.737 E(CDIH)=29.327 E(NOE )=20.291 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1744.888 E(kin)=811.018 temperature=1011.457 | | Etotal =933.869 grad(E)=101.303 E(BOND)=295.809 E(ANGL)=426.935 | | E(IMPR)=129.943 E(VDW )=22.049 E(CDIH)=30.523 E(NOE )=28.611 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1743.552 E(kin)=836.255 temperature=1042.930 | | Etotal =907.297 grad(E)=97.552 E(BOND)=300.296 E(ANGL)=403.708 | | E(IMPR)=113.635 E(VDW )=22.804 E(CDIH)=30.275 E(NOE )=36.579 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1743.109 E(kin)=775.196 temperature=966.782 | | Etotal =967.913 grad(E)=101.146 E(BOND)=305.239 E(ANGL)=467.680 | | E(IMPR)=119.611 E(VDW )=22.418 E(CDIH)=29.477 E(NOE )=23.488 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1724.932 E(kin)=824.269 temperature=1027.983 | | Etotal =900.663 grad(E)=94.761 E(BOND)=319.368 E(ANGL)=391.473 | | E(IMPR)=102.349 E(VDW )=18.081 E(CDIH)=30.641 E(NOE )=38.751 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1710.535 E(kin)=818.244 temperature=1020.468 | | Etotal =892.291 grad(E)=93.822 E(BOND)=293.270 E(ANGL)=432.355 | | E(IMPR)=91.729 E(VDW )=18.019 E(CDIH)=22.163 E(NOE )=34.755 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1703.374 E(kin)=820.913 temperature=1023.797 | | Etotal =882.461 grad(E)=95.142 E(BOND)=297.258 E(ANGL)=418.262 | | E(IMPR)=93.028 E(VDW )=17.953 E(CDIH)=29.994 E(NOE )=25.966 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1702.995 E(kin)=848.465 temperature=1058.159 | | Etotal =854.530 grad(E)=92.798 E(BOND)=289.806 E(ANGL)=386.875 | | E(IMPR)=100.057 E(VDW )=16.514 E(CDIH)=37.756 E(NOE )=23.521 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1714.120 E(kin)=844.666 temperature=1053.421 | | Etotal =869.454 grad(E)=95.754 E(BOND)=272.642 E(ANGL)=413.432 | | E(IMPR)=100.801 E(VDW )=15.441 E(CDIH)=32.485 E(NOE )=34.653 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1697.655 E(kin)=796.656 temperature=993.545 | | Etotal =900.999 grad(E)=94.389 E(BOND)=313.026 E(ANGL)=409.070 | | E(IMPR)=96.577 E(VDW )=14.416 E(CDIH)=31.544 E(NOE )=36.367 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1699.770 E(kin)=834.161 temperature=1040.319 | | Etotal =865.609 grad(E)=96.893 E(BOND)=285.817 E(ANGL)=411.987 | | E(IMPR)=111.033 E(VDW )=14.262 E(CDIH)=24.254 E(NOE )=18.256 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2677.281 E(kin)=824.163 temperature=1027.851 | | Etotal =1853.118 grad(E)=110.328 E(BOND)=292.407 E(ANGL)=410.580 | | E(IMPR)=104.415 E(VDW )=7.751 E(CDIH)=1021.151 E(NOE )=16.815 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1565.895 E(kin)=741.367 temperature=924.592 | | Etotal =824.528 grad(E)=74.701 E(BOND)=207.524 E(ANGL)=396.604 | | E(IMPR)=84.305 E(VDW )=18.272 E(CDIH)=68.167 E(NOE )=49.656 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973254 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1572.360 E(kin)=741.367 temperature=924.592 | | Etotal =830.993 grad(E)=74.703 E(BOND)=207.524 E(ANGL)=396.604 | | E(IMPR)=84.305 E(VDW )=24.737 E(CDIH)=68.167 E(NOE )=49.656 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1505.643 E(kin)=722.959 temperature=901.634 | | Etotal =782.684 grad(E)=77.039 E(BOND)=194.149 E(ANGL)=369.236 | | E(IMPR)=85.802 E(VDW )=19.544 E(CDIH)=36.754 E(NOE )=77.200 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00182 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1512.478 E(kin)=722.959 temperature=901.634 | | Etotal =789.519 grad(E)=77.046 E(BOND)=194.149 E(ANGL)=369.236 | | E(IMPR)=85.802 E(VDW )=26.379 E(CDIH)=36.754 E(NOE )=77.200 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1419.919 E(kin)=674.837 temperature=841.619 | | Etotal =745.082 grad(E)=77.432 E(BOND)=231.011 E(ANGL)=289.311 | | E(IMPR)=90.330 E(VDW )=18.031 E(CDIH)=38.942 E(NOE )=77.457 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990140 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1426.012 E(kin)=674.837 temperature=841.619 | | Etotal =751.176 grad(E)=77.431 E(BOND)=231.011 E(ANGL)=289.311 | | E(IMPR)=90.330 E(VDW )=24.125 E(CDIH)=38.942 E(NOE )=77.457 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1320.298 E(kin)=657.283 temperature=819.727 | | Etotal =663.015 grad(E)=74.987 E(BOND)=176.991 E(ANGL)=287.848 | | E(IMPR)=89.815 E(VDW )=25.784 E(CDIH)=17.121 E(NOE )=65.456 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02466 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1328.883 E(kin)=657.283 temperature=819.727 | | Etotal =671.599 grad(E)=74.991 E(BOND)=176.991 E(ANGL)=287.848 | | E(IMPR)=89.815 E(VDW )=34.369 E(CDIH)=17.121 E(NOE )=65.456 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1249.315 E(kin)=607.440 temperature=757.565 | | Etotal =641.875 grad(E)=70.404 E(BOND)=172.628 E(ANGL)=261.779 | | E(IMPR)=68.067 E(VDW )=16.892 E(CDIH)=57.981 E(NOE )=64.528 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01009 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1254.292 E(kin)=607.440 temperature=757.565 | | Etotal =646.852 grad(E)=70.402 E(BOND)=172.628 E(ANGL)=261.779 | | E(IMPR)=68.067 E(VDW )=21.869 E(CDIH)=57.981 E(NOE )=64.528 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1237.168 E(kin)=555.550 temperature=692.851 | | Etotal =681.618 grad(E)=74.143 E(BOND)=206.033 E(ANGL)=272.532 | | E(IMPR)=71.321 E(VDW )=24.431 E(CDIH)=35.979 E(NOE )=71.323 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989788 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1244.231 E(kin)=555.550 temperature=692.851 | | Etotal =688.681 grad(E)=74.152 E(BOND)=206.033 E(ANGL)=272.532 | | E(IMPR)=71.321 E(VDW )=31.493 E(CDIH)=35.979 E(NOE )=71.323 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1158.227 E(kin)=501.670 temperature=625.656 | | Etotal =656.557 grad(E)=75.451 E(BOND)=169.094 E(ANGL)=290.091 | | E(IMPR)=69.111 E(VDW )=21.083 E(CDIH)=55.866 E(NOE )=51.312 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962547 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1163.744 E(kin)=501.670 temperature=625.656 | | Etotal =662.073 grad(E)=75.460 E(BOND)=169.094 E(ANGL)=290.091 | | E(IMPR)=69.111 E(VDW )=26.599 E(CDIH)=55.866 E(NOE )=51.312 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1082.698 E(kin)=487.661 temperature=608.184 | | Etotal =595.036 grad(E)=71.787 E(BOND)=193.269 E(ANGL)=235.671 | | E(IMPR)=56.672 E(VDW )=24.214 E(CDIH)=31.228 E(NOE )=53.983 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01364 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1088.994 E(kin)=487.661 temperature=608.184 | | Etotal =601.332 grad(E)=71.788 E(BOND)=193.269 E(ANGL)=235.671 | | E(IMPR)=56.672 E(VDW )=30.510 E(CDIH)=31.228 E(NOE )=53.983 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1011.460 E(kin)=453.960 temperature=566.154 | | Etotal =557.500 grad(E)=65.096 E(BOND)=160.606 E(ANGL)=216.102 | | E(IMPR)=61.869 E(VDW )=32.334 E(CDIH)=23.115 E(NOE )=63.474 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02937 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1019.596 E(kin)=453.960 temperature=566.154 | | Etotal =565.636 grad(E)=65.112 E(BOND)=160.606 E(ANGL)=216.102 | | E(IMPR)=61.869 E(VDW )=40.470 E(CDIH)=23.115 E(NOE )=63.474 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=940.581 E(kin)=409.843 temperature=511.133 | | Etotal =530.738 grad(E)=68.393 E(BOND)=132.264 E(ANGL)=220.321 | | E(IMPR)=59.017 E(VDW )=31.622 E(CDIH)=37.488 E(NOE )=50.028 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02227 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=947.859 E(kin)=409.843 temperature=511.133 | | Etotal =538.016 grad(E)=68.396 E(BOND)=132.264 E(ANGL)=220.321 | | E(IMPR)=59.017 E(VDW )=38.900 E(CDIH)=37.488 E(NOE )=50.028 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=862.800 E(kin)=359.564 temperature=448.428 | | Etotal =503.236 grad(E)=65.975 E(BOND)=143.683 E(ANGL)=193.648 | | E(IMPR)=47.846 E(VDW )=35.946 E(CDIH)=34.252 E(NOE )=47.860 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996508 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=870.912 E(kin)=359.564 temperature=448.428 | | Etotal =511.348 grad(E)=65.975 E(BOND)=143.683 E(ANGL)=193.648 | | E(IMPR)=47.846 E(VDW )=44.058 E(CDIH)=34.252 E(NOE )=47.860 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=778.745 E(kin)=314.385 temperature=392.083 | | Etotal =464.360 grad(E)=61.701 E(BOND)=114.956 E(ANGL)=187.099 | | E(IMPR)=52.051 E(VDW )=28.721 E(CDIH)=33.966 E(NOE )=47.567 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980208 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=784.917 E(kin)=314.385 temperature=392.083 | | Etotal =470.532 grad(E)=61.732 E(BOND)=114.956 E(ANGL)=187.099 | | E(IMPR)=52.051 E(VDW )=34.893 E(CDIH)=33.966 E(NOE )=47.567 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=690.154 E(kin)=288.426 temperature=359.709 | | Etotal =401.728 grad(E)=58.831 E(BOND)=105.460 E(ANGL)=149.784 | | E(IMPR)=36.832 E(VDW )=27.235 E(CDIH)=32.643 E(NOE )=49.775 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02774 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=694.255 E(kin)=288.426 temperature=359.709 | | Etotal =405.829 grad(E)=58.839 E(BOND)=105.460 E(ANGL)=149.784 | | E(IMPR)=36.832 E(VDW )=31.336 E(CDIH)=32.643 E(NOE )=49.775 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=612.226 E(kin)=253.858 temperature=316.598 | | Etotal =358.368 grad(E)=55.080 E(BOND)=97.212 E(ANGL)=126.665 | | E(IMPR)=31.062 E(VDW )=20.567 E(CDIH)=31.077 E(NOE )=51.784 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05533 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=614.375 E(kin)=253.858 temperature=316.598 | | Etotal =360.517 grad(E)=55.113 E(BOND)=97.212 E(ANGL)=126.665 | | E(IMPR)=31.062 E(VDW )=22.716 E(CDIH)=31.077 E(NOE )=51.784 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=535.051 E(kin)=194.905 temperature=243.074 | | Etotal =340.146 grad(E)=52.170 E(BOND)=75.193 E(ANGL)=131.534 | | E(IMPR)=32.695 E(VDW )=15.665 E(CDIH)=31.882 E(NOE )=53.177 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972297 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=536.214 E(kin)=194.905 temperature=243.074 | | Etotal =341.309 grad(E)=52.176 E(BOND)=75.193 E(ANGL)=131.534 | | E(IMPR)=32.695 E(VDW )=16.828 E(CDIH)=31.882 E(NOE )=53.177 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=452.606 E(kin)=158.821 temperature=198.072 | | Etotal =293.786 grad(E)=48.886 E(BOND)=68.245 E(ANGL)=101.492 | | E(IMPR)=23.954 E(VDW )=12.574 E(CDIH)=26.150 E(NOE )=61.370 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990362 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=452.458 E(kin)=158.821 temperature=198.072 | | Etotal =293.637 grad(E)=48.891 E(BOND)=68.245 E(ANGL)=101.492 | | E(IMPR)=23.954 E(VDW )=12.426 E(CDIH)=26.150 E(NOE )=61.370 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=369.387 E(kin)=116.398 temperature=145.165 | | Etotal =252.989 grad(E)=44.759 E(BOND)=46.629 E(ANGL)=88.602 | | E(IMPR)=23.205 E(VDW )=10.125 E(CDIH)=26.434 E(NOE )=57.996 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967766 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=369.348 E(kin)=116.398 temperature=145.165 | | Etotal =252.950 grad(E)=44.766 E(BOND)=46.629 E(ANGL)=88.602 | | E(IMPR)=23.205 E(VDW )=10.085 E(CDIH)=26.434 E(NOE )=57.996 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=283.809 E(kin)=83.708 temperature=104.396 | | Etotal =200.101 grad(E)=33.341 E(BOND)=33.350 E(ANGL)=57.629 | | E(IMPR)=15.217 E(VDW )=7.747 E(CDIH)=28.082 E(NOE )=58.078 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04396 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =145.105 grad(E)=3.077 E(BOND)=6.248 E(ANGL)=19.906 | | E(IMPR)=3.968 E(VDW )=28.355 E(CDIH)=27.901 E(NOE )=58.728 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =140.789 grad(E)=2.298 E(BOND)=5.438 E(ANGL)=20.170 | | E(IMPR)=2.961 E(VDW )=26.817 E(CDIH)=27.797 E(NOE )=57.607 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =138.886 grad(E)=1.090 E(BOND)=5.229 E(ANGL)=19.532 | | E(IMPR)=2.791 E(VDW )=25.685 E(CDIH)=27.760 E(NOE )=57.887 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =137.406 grad(E)=1.020 E(BOND)=5.250 E(ANGL)=19.867 | | E(IMPR)=2.648 E(VDW )=23.760 E(CDIH)=27.901 E(NOE )=57.979 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =136.091 grad(E)=1.344 E(BOND)=5.446 E(ANGL)=20.689 | | E(IMPR)=2.820 E(VDW )=22.370 E(CDIH)=27.736 E(NOE )=57.031 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =134.895 grad(E)=0.999 E(BOND)=5.515 E(ANGL)=21.007 | | E(IMPR)=2.865 E(VDW )=22.003 E(CDIH)=27.468 E(NOE )=56.036 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =134.040 grad(E)=0.931 E(BOND)=5.058 E(ANGL)=20.579 | | E(IMPR)=2.788 E(VDW )=21.981 E(CDIH)=27.233 E(NOE )=56.401 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =133.112 grad(E)=1.124 E(BOND)=4.644 E(ANGL)=20.062 | | E(IMPR)=2.828 E(VDW )=21.327 E(CDIH)=26.852 E(NOE )=57.399 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =132.290 grad(E)=0.966 E(BOND)=4.545 E(ANGL)=19.665 | | E(IMPR)=2.587 E(VDW )=21.429 E(CDIH)=25.819 E(NOE )=58.244 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =131.747 grad(E)=0.726 E(BOND)=4.671 E(ANGL)=19.771 | | E(IMPR)=2.520 E(VDW )=21.312 E(CDIH)=25.524 E(NOE )=57.948 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =131.359 grad(E)=0.655 E(BOND)=4.777 E(ANGL)=19.780 | | E(IMPR)=2.462 E(VDW )=21.069 E(CDIH)=25.500 E(NOE )=57.770 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =131.050 grad(E)=0.649 E(BOND)=4.819 E(ANGL)=19.620 | | E(IMPR)=2.469 E(VDW )=20.926 E(CDIH)=25.118 E(NOE )=58.098 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =130.743 grad(E)=0.590 E(BOND)=4.667 E(ANGL)=19.258 | | E(IMPR)=2.497 E(VDW )=20.951 E(CDIH)=24.789 E(NOE )=58.581 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =130.441 grad(E)=0.598 E(BOND)=4.666 E(ANGL)=19.475 | | E(IMPR)=2.488 E(VDW )=20.499 E(CDIH)=24.473 E(NOE )=58.840 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =130.171 grad(E)=0.642 E(BOND)=4.739 E(ANGL)=19.660 | | E(IMPR)=2.486 E(VDW )=20.099 E(CDIH)=24.419 E(NOE )=58.769 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =129.796 grad(E)=0.634 E(BOND)=4.765 E(ANGL)=19.708 | | E(IMPR)=2.525 E(VDW )=19.828 E(CDIH)=24.472 E(NOE )=58.499 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =129.648 grad(E)=0.488 E(BOND)=4.682 E(ANGL)=19.700 | | E(IMPR)=2.471 E(VDW )=19.655 E(CDIH)=24.328 E(NOE )=58.812 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =129.306 grad(E)=0.391 E(BOND)=4.523 E(ANGL)=19.194 | | E(IMPR)=2.511 E(VDW )=19.447 E(CDIH)=24.154 E(NOE )=59.477 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =129.002 grad(E)=0.581 E(BOND)=4.445 E(ANGL)=18.976 | | E(IMPR)=2.575 E(VDW )=19.290 E(CDIH)=24.218 E(NOE )=59.498 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =128.626 grad(E)=0.564 E(BOND)=4.603 E(ANGL)=19.175 | | E(IMPR)=2.554 E(VDW )=18.651 E(CDIH)=24.678 E(NOE )=58.964 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =128.473 grad(E)=0.452 E(BOND)=4.655 E(ANGL)=19.278 | | E(IMPR)=2.559 E(VDW )=18.324 E(CDIH)=24.838 E(NOE )=58.819 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =128.240 grad(E)=0.447 E(BOND)=4.698 E(ANGL)=19.416 | | E(IMPR)=2.510 E(VDW )=18.090 E(CDIH)=24.977 E(NOE )=58.549 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =127.992 grad(E)=0.532 E(BOND)=4.656 E(ANGL)=19.227 | | E(IMPR)=2.518 E(VDW )=18.210 E(CDIH)=24.821 E(NOE )=58.561 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =127.765 grad(E)=0.383 E(BOND)=4.614 E(ANGL)=18.877 | | E(IMPR)=2.534 E(VDW )=18.068 E(CDIH)=24.588 E(NOE )=59.083 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =127.660 grad(E)=0.331 E(BOND)=4.577 E(ANGL)=18.716 | | E(IMPR)=2.560 E(VDW )=17.982 E(CDIH)=24.562 E(NOE )=59.264 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =127.518 grad(E)=0.559 E(BOND)=4.617 E(ANGL)=18.694 | | E(IMPR)=2.528 E(VDW )=18.068 E(CDIH)=24.622 E(NOE )=58.988 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =127.354 grad(E)=0.487 E(BOND)=4.658 E(ANGL)=19.027 | | E(IMPR)=2.531 E(VDW )=17.869 E(CDIH)=24.752 E(NOE )=58.518 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =127.157 grad(E)=0.423 E(BOND)=4.630 E(ANGL)=19.060 | | E(IMPR)=2.483 E(VDW )=17.642 E(CDIH)=24.849 E(NOE )=58.493 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =126.999 grad(E)=0.429 E(BOND)=4.550 E(ANGL)=19.203 | | E(IMPR)=2.504 E(VDW )=17.474 E(CDIH)=24.785 E(NOE )=58.483 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =126.833 grad(E)=0.581 E(BOND)=4.524 E(ANGL)=19.013 | | E(IMPR)=2.513 E(VDW )=17.753 E(CDIH)=24.637 E(NOE )=58.392 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =126.660 grad(E)=0.523 E(BOND)=4.518 E(ANGL)=19.037 | | E(IMPR)=2.455 E(VDW )=18.090 E(CDIH)=24.543 E(NOE )=58.017 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =126.485 grad(E)=0.285 E(BOND)=4.552 E(ANGL)=19.140 | | E(IMPR)=2.428 E(VDW )=18.030 E(CDIH)=24.711 E(NOE )=57.624 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =126.416 grad(E)=0.231 E(BOND)=4.572 E(ANGL)=19.268 | | E(IMPR)=2.429 E(VDW )=17.880 E(CDIH)=24.831 E(NOE )=57.436 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =126.368 grad(E)=0.226 E(BOND)=4.563 E(ANGL)=19.214 | | E(IMPR)=2.404 E(VDW )=17.908 E(CDIH)=24.698 E(NOE )=57.581 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =126.310 grad(E)=0.286 E(BOND)=4.469 E(ANGL)=19.009 | | E(IMPR)=2.416 E(VDW )=17.950 E(CDIH)=24.664 E(NOE )=57.802 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =126.238 grad(E)=0.180 E(BOND)=4.402 E(ANGL)=18.845 | | E(IMPR)=2.431 E(VDW )=17.985 E(CDIH)=24.813 E(NOE )=57.762 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =126.173 grad(E)=0.276 E(BOND)=4.526 E(ANGL)=18.878 | | E(IMPR)=2.459 E(VDW )=17.993 E(CDIH)=24.961 E(NOE )=57.356 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =126.093 grad(E)=0.338 E(BOND)=4.577 E(ANGL)=18.973 | | E(IMPR)=2.468 E(VDW )=17.974 E(CDIH)=25.143 E(NOE )=56.957 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =126.003 grad(E)=0.339 E(BOND)=4.593 E(ANGL)=19.043 | | E(IMPR)=2.455 E(VDW )=17.827 E(CDIH)=25.248 E(NOE )=56.837 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =125.913 grad(E)=0.252 E(BOND)=4.510 E(ANGL)=18.895 | | E(IMPR)=2.468 E(VDW )=17.810 E(CDIH)=25.236 E(NOE )=56.994 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.886 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.886 E(NOE)= 31.790 NOEPRI: RMS diff. = 0.078, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.078, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.779673E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -49.553 Energy= 0.034 C= 1.000 Equil= -70.065 Delta= -10.512 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 166.237 Energy= 0.024 C= 1.000 Equil= 147.356 Delta= -8.881 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.507 Energy= 0.062 C= 1.000 Equil= -31.762 Delta= -14.255 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 4.154 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 4.15440 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.407202E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.500 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.500111 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.337 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.336650 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_19.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_19.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 20.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 287343430. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.16493 -0.03835 -0.17166 ang. mom. [amu A/ps] : -12091.89172 -53288.46930 60686.56431 kin. ener. [Kcal/mol] : 1.86889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1619.885 E(kin)=840.356 temperature=1048.046 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2011.484 E(kin)=782.804 temperature=976.270 | | Etotal =1228.680 grad(E)=62.905 E(BOND)=272.603 E(ANGL)=382.563 | | E(IMPR)=87.093 E(VDW )=12.002 E(CDIH)=156.561 E(NOE )=317.858 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1913.665 E(kin)=857.690 temperature=1069.664 | | Etotal =1055.975 grad(E)=56.997 E(BOND)=213.958 E(ANGL)=378.474 | | E(IMPR)=82.994 E(VDW )=15.084 E(CDIH)=119.505 E(NOE )=245.960 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1860.735 E(kin)=797.287 temperature=994.332 | | Etotal =1063.448 grad(E)=57.930 E(BOND)=224.513 E(ANGL)=429.817 | | E(IMPR)=105.419 E(VDW )=19.708 E(CDIH)=100.475 E(NOE )=183.515 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1780.251 E(kin)=836.566 temperature=1043.319 | | Etotal =943.685 grad(E)=55.637 E(BOND)=178.312 E(ANGL)=398.479 | | E(IMPR)=80.898 E(VDW )=24.015 E(CDIH)=103.940 E(NOE )=158.041 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1745.275 E(kin)=776.175 temperature=968.003 | | Etotal =969.100 grad(E)=57.153 E(BOND)=198.475 E(ANGL)=374.344 | | E(IMPR)=107.617 E(VDW )=21.405 E(CDIH)=114.088 E(NOE )=153.170 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1705.098 E(kin)=816.281 temperature=1018.021 | | Etotal =888.817 grad(E)=56.350 E(BOND)=206.998 E(ANGL)=331.574 | | E(IMPR)=75.310 E(VDW )=22.084 E(CDIH)=101.322 E(NOE )=151.530 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1720.166 E(kin)=783.244 temperature=976.818 | | Etotal =936.922 grad(E)=56.987 E(BOND)=206.144 E(ANGL)=375.858 | | E(IMPR)=86.400 E(VDW )=26.543 E(CDIH)=89.369 E(NOE )=152.608 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1788.271 E(kin)=804.410 temperature=1003.215 | | Etotal =983.861 grad(E)=55.753 E(BOND)=188.297 E(ANGL)=422.050 | | E(IMPR)=111.153 E(VDW )=28.525 E(CDIH)=72.660 E(NOE )=161.176 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1741.011 E(kin)=836.028 temperature=1042.648 | | Etotal =904.983 grad(E)=52.825 E(BOND)=178.078 E(ANGL)=404.097 | | E(IMPR)=90.552 E(VDW )=29.953 E(CDIH)=79.750 E(NOE )=122.553 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1790.453 E(kin)=808.599 temperature=1008.440 | | Etotal =981.853 grad(E)=56.275 E(BOND)=222.935 E(ANGL)=417.289 | | E(IMPR)=118.114 E(VDW )=30.693 E(CDIH)=73.285 E(NOE )=119.538 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1709.155 E(kin)=776.955 temperature=968.976 | | Etotal =932.200 grad(E)=58.128 E(BOND)=215.361 E(ANGL)=380.040 | | E(IMPR)=104.259 E(VDW )=26.628 E(CDIH)=80.630 E(NOE )=125.282 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1748.986 E(kin)=804.665 temperature=1003.533 | | Etotal =944.321 grad(E)=56.182 E(BOND)=189.206 E(ANGL)=387.940 | | E(IMPR)=106.555 E(VDW )=20.599 E(CDIH)=78.279 E(NOE )=161.742 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1703.183 E(kin)=823.036 temperature=1026.445 | | Etotal =880.147 grad(E)=55.117 E(BOND)=190.377 E(ANGL)=348.354 | | E(IMPR)=83.925 E(VDW )=17.357 E(CDIH)=99.056 E(NOE )=141.078 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1671.531 E(kin)=733.995 temperature=915.398 | | Etotal =937.536 grad(E)=59.466 E(BOND)=230.917 E(ANGL)=380.507 | | E(IMPR)=86.710 E(VDW )=16.702 E(CDIH)=85.639 E(NOE )=137.060 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1738.485 E(kin)=797.038 temperature=994.022 | | Etotal =941.447 grad(E)=56.428 E(BOND)=225.041 E(ANGL)=405.445 | | E(IMPR)=75.384 E(VDW )=16.041 E(CDIH)=88.186 E(NOE )=131.351 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1743.416 E(kin)=814.348 temperature=1015.610 | | Etotal =929.068 grad(E)=58.266 E(BOND)=230.164 E(ANGL)=375.666 | | E(IMPR)=101.345 E(VDW )=15.943 E(CDIH)=80.752 E(NOE )=125.198 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1758.318 E(kin)=785.548 temperature=979.692 | | Etotal =972.771 grad(E)=56.285 E(BOND)=202.522 E(ANGL)=428.199 | | E(IMPR)=90.290 E(VDW )=16.061 E(CDIH)=107.934 E(NOE )=127.765 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1716.338 E(kin)=835.636 temperature=1042.159 | | Etotal =880.702 grad(E)=58.136 E(BOND)=201.331 E(ANGL)=338.917 | | E(IMPR)=89.575 E(VDW )=18.936 E(CDIH)=101.619 E(NOE )=130.324 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1695.040 E(kin)=831.446 temperature=1036.934 | | Etotal =863.594 grad(E)=55.627 E(BOND)=222.069 E(ANGL)=323.928 | | E(IMPR)=81.787 E(VDW )=22.248 E(CDIH)=103.394 E(NOE )=110.169 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1672.648 E(kin)=801.463 temperature=999.540 | | Etotal =871.185 grad(E)=56.568 E(BOND)=219.250 E(ANGL)=325.186 | | E(IMPR)=97.009 E(VDW )=21.466 E(CDIH)=119.104 E(NOE )=89.169 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1661.279 E(kin)=780.921 temperature=973.921 | | Etotal =880.358 grad(E)=58.161 E(BOND)=212.983 E(ANGL)=376.917 | | E(IMPR)=97.010 E(VDW )=19.512 E(CDIH)=131.459 E(NOE )=42.476 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1643.641 E(kin)=770.062 temperature=960.379 | | Etotal =873.579 grad(E)=56.101 E(BOND)=212.269 E(ANGL)=346.205 | | E(IMPR)=135.922 E(VDW )=18.865 E(CDIH)=123.064 E(NOE )=37.253 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1644.367 E(kin)=781.606 temperature=974.775 | | Etotal =862.762 grad(E)=58.758 E(BOND)=215.997 E(ANGL)=399.741 | | E(IMPR)=91.279 E(VDW )=22.072 E(CDIH)=114.543 E(NOE )=19.130 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1646.732 E(kin)=814.933 temperature=1016.339 | | Etotal =831.799 grad(E)=56.602 E(BOND)=207.979 E(ANGL)=348.698 | | E(IMPR)=103.795 E(VDW )=21.788 E(CDIH)=106.454 E(NOE )=43.085 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1605.492 E(kin)=793.439 temperature=989.533 | | Etotal =812.053 grad(E)=54.847 E(BOND)=215.823 E(ANGL)=341.323 | | E(IMPR)=95.070 E(VDW )=20.897 E(CDIH)=104.129 E(NOE )=34.811 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1636.666 E(kin)=809.382 temperature=1009.417 | | Etotal =827.284 grad(E)=53.427 E(BOND)=161.436 E(ANGL)=413.646 | | E(IMPR)=93.624 E(VDW )=18.453 E(CDIH)=99.211 E(NOE )=40.913 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1608.892 E(kin)=795.384 temperature=991.959 | | Etotal =813.507 grad(E)=58.006 E(BOND)=206.378 E(ANGL)=363.072 | | E(IMPR)=108.415 E(VDW )=18.216 E(CDIH)=87.411 E(NOE )=30.015 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1633.006 E(kin)=754.627 temperature=941.129 | | Etotal =878.379 grad(E)=59.997 E(BOND)=236.846 E(ANGL)=402.891 | | E(IMPR)=62.306 E(VDW )=19.001 E(CDIH)=102.840 E(NOE )=54.494 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1599.367 E(kin)=834.721 temperature=1041.018 | | Etotal =764.646 grad(E)=56.259 E(BOND)=207.533 E(ANGL)=349.259 | | E(IMPR)=73.976 E(VDW )=22.869 E(CDIH)=86.555 E(NOE )=24.453 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1640.042 E(kin)=790.513 temperature=985.884 | | Etotal =849.529 grad(E)=56.200 E(BOND)=220.229 E(ANGL)=359.546 | | E(IMPR)=104.525 E(VDW )=26.584 E(CDIH)=104.961 E(NOE )=33.684 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1683.532 E(kin)=796.262 temperature=993.054 | | Etotal =887.270 grad(E)=60.082 E(BOND)=182.205 E(ANGL)=422.022 | | E(IMPR)=92.246 E(VDW )=29.826 E(CDIH)=123.652 E(NOE )=37.319 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1661.995 E(kin)=769.621 temperature=959.829 | | Etotal =892.373 grad(E)=60.234 E(BOND)=224.611 E(ANGL)=392.837 | | E(IMPR)=86.231 E(VDW )=32.829 E(CDIH)=105.144 E(NOE )=50.722 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1679.180 E(kin)=800.154 temperature=997.908 | | Etotal =879.026 grad(E)=58.905 E(BOND)=220.435 E(ANGL)=395.718 | | E(IMPR)=116.465 E(VDW )=33.017 E(CDIH)=89.672 E(NOE )=23.720 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1627.939 E(kin)=823.696 temperature=1027.268 | | Etotal =804.243 grad(E)=61.409 E(BOND)=226.898 E(ANGL)=339.043 | | E(IMPR)=85.646 E(VDW )=30.951 E(CDIH)=102.620 E(NOE )=19.085 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1599.934 E(kin)=793.711 temperature=989.873 | | Etotal =806.223 grad(E)=58.528 E(BOND)=198.822 E(ANGL)=380.505 | | E(IMPR)=72.174 E(VDW )=30.430 E(CDIH)=99.206 E(NOE )=25.085 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1596.340 E(kin)=810.990 temperature=1011.423 | | Etotal =785.350 grad(E)=59.761 E(BOND)=219.709 E(ANGL)=327.676 | | E(IMPR)=81.415 E(VDW )=31.467 E(CDIH)=99.483 E(NOE )=25.599 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1597.650 E(kin)=813.775 temperature=1014.895 | | Etotal =783.874 grad(E)=54.650 E(BOND)=176.769 E(ANGL)=376.890 | | E(IMPR)=75.480 E(VDW )=30.999 E(CDIH)=93.292 E(NOE )=30.445 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1635.353 E(kin)=788.474 temperature=983.341 | | Etotal =846.879 grad(E)=59.317 E(BOND)=237.974 E(ANGL)=370.568 | | E(IMPR)=94.342 E(VDW )=34.166 E(CDIH)=93.258 E(NOE )=16.571 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1650.872 E(kin)=800.232 temperature=998.005 | | Etotal =850.640 grad(E)=60.841 E(BOND)=239.795 E(ANGL)=358.010 | | E(IMPR)=94.196 E(VDW )=34.022 E(CDIH)=102.337 E(NOE )=22.281 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1664.638 E(kin)=790.511 temperature=985.882 | | Etotal =874.126 grad(E)=60.851 E(BOND)=220.425 E(ANGL)=370.373 | | E(IMPR)=95.978 E(VDW )=33.931 E(CDIH)=124.244 E(NOE )=29.175 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1660.028 E(kin)=840.165 temperature=1047.807 | | Etotal =819.864 grad(E)=61.776 E(BOND)=208.143 E(ANGL)=365.228 | | E(IMPR)=87.382 E(VDW )=32.909 E(CDIH)=93.294 E(NOE )=32.908 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1658.728 E(kin)=806.954 temperature=1006.388 | | Etotal =851.774 grad(E)=61.478 E(BOND)=235.092 E(ANGL)=361.540 | | E(IMPR)=93.582 E(VDW )=32.316 E(CDIH)=85.399 E(NOE )=43.845 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1639.979 E(kin)=806.416 temperature=1005.717 | | Etotal =833.563 grad(E)=58.173 E(BOND)=210.899 E(ANGL)=403.769 | | E(IMPR)=86.391 E(VDW )=33.455 E(CDIH)=80.453 E(NOE )=18.596 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1627.834 E(kin)=797.058 temperature=994.046 | | Etotal =830.776 grad(E)=59.697 E(BOND)=227.405 E(ANGL)=358.485 | | E(IMPR)=86.390 E(VDW )=37.037 E(CDIH)=89.358 E(NOE )=32.101 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1611.716 E(kin)=739.075 temperature=921.734 | | Etotal =872.640 grad(E)=63.438 E(BOND)=247.291 E(ANGL)=354.740 | | E(IMPR)=112.415 E(VDW )=41.826 E(CDIH)=84.445 E(NOE )=31.924 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1662.344 E(kin)=787.095 temperature=981.622 | | Etotal =875.248 grad(E)=61.401 E(BOND)=240.579 E(ANGL)=399.429 | | E(IMPR)=85.388 E(VDW )=45.042 E(CDIH)=92.456 E(NOE )=12.354 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1617.767 E(kin)=776.486 temperature=968.390 | | Etotal =841.281 grad(E)=62.792 E(BOND)=227.076 E(ANGL)=367.309 | | E(IMPR)=83.471 E(VDW )=43.879 E(CDIH)=84.714 E(NOE )=34.832 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1615.135 E(kin)=799.265 temperature=996.799 | | Etotal =815.871 grad(E)=62.285 E(BOND)=226.768 E(ANGL)=377.898 | | E(IMPR)=83.168 E(VDW )=43.606 E(CDIH)=63.248 E(NOE )=21.182 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1628.339 E(kin)=807.200 temperature=1006.696 | | Etotal =821.138 grad(E)=61.859 E(BOND)=231.419 E(ANGL)=376.033 | | E(IMPR)=84.065 E(VDW )=45.542 E(CDIH)=59.344 E(NOE )=24.734 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1626.985 E(kin)=830.864 temperature=1036.208 | | Etotal =796.121 grad(E)=59.038 E(BOND)=222.647 E(ANGL)=340.674 | | E(IMPR)=99.703 E(VDW )=48.939 E(CDIH)=60.049 E(NOE )=24.109 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1652.771 E(kin)=801.308 temperature=999.348 | | Etotal =851.462 grad(E)=63.828 E(BOND)=281.962 E(ANGL)=337.678 | | E(IMPR)=85.837 E(VDW )=51.815 E(CDIH)=67.404 E(NOE )=26.767 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1699.120 E(kin)=859.032 temperature=1071.338 | | Etotal =840.088 grad(E)=60.124 E(BOND)=232.067 E(ANGL)=378.896 | | E(IMPR)=73.822 E(VDW )=54.077 E(CDIH)=64.502 E(NOE )=36.724 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1676.338 E(kin)=805.278 temperature=1004.298 | | Etotal =871.060 grad(E)=62.585 E(BOND)=240.388 E(ANGL)=387.791 | | E(IMPR)=78.717 E(VDW )=51.722 E(CDIH)=61.779 E(NOE )=50.663 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1634.654 E(kin)=811.594 temperature=1012.175 | | Etotal =823.060 grad(E)=59.215 E(BOND)=235.557 E(ANGL)=369.817 | | E(IMPR)=79.864 E(VDW )=50.422 E(CDIH)=62.582 E(NOE )=24.818 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1630.421 E(kin)=829.355 temperature=1034.326 | | Etotal =801.066 grad(E)=59.826 E(BOND)=235.714 E(ANGL)=348.821 | | E(IMPR)=78.814 E(VDW )=49.205 E(CDIH)=67.610 E(NOE )=20.901 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1660.074 E(kin)=771.813 temperature=962.563 | | Etotal =888.261 grad(E)=63.372 E(BOND)=259.022 E(ANGL)=401.880 | | E(IMPR)=85.862 E(VDW )=46.456 E(CDIH)=68.196 E(NOE )=26.845 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1672.823 E(kin)=831.025 temperature=1036.408 | | Etotal =841.798 grad(E)=59.820 E(BOND)=241.437 E(ANGL)=369.716 | | E(IMPR)=86.088 E(VDW )=48.022 E(CDIH)=70.284 E(NOE )=26.252 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1623.154 E(kin)=774.553 temperature=965.980 | | Etotal =848.601 grad(E)=63.093 E(BOND)=249.179 E(ANGL)=392.254 | | E(IMPR)=69.669 E(VDW )=44.479 E(CDIH)=69.799 E(NOE )=23.222 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1655.321 E(kin)=792.056 temperature=987.809 | | Etotal =863.265 grad(E)=61.728 E(BOND)=263.705 E(ANGL)=345.347 | | E(IMPR)=90.757 E(VDW )=42.237 E(CDIH)=65.713 E(NOE )=55.506 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1654.110 E(kin)=795.629 temperature=992.264 | | Etotal =858.481 grad(E)=62.338 E(BOND)=239.783 E(ANGL)=391.026 | | E(IMPR)=58.013 E(VDW )=39.900 E(CDIH)=62.514 E(NOE )=67.244 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1665.884 E(kin)=798.094 temperature=995.338 | | Etotal =867.790 grad(E)=62.265 E(BOND)=226.727 E(ANGL)=401.167 | | E(IMPR)=88.616 E(VDW )=36.392 E(CDIH)=57.746 E(NOE )=57.142 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1674.743 E(kin)=798.518 temperature=995.868 | | Etotal =876.225 grad(E)=60.055 E(BOND)=228.735 E(ANGL)=394.218 | | E(IMPR)=92.437 E(VDW )=35.300 E(CDIH)=56.503 E(NOE )=69.033 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1675.329 E(kin)=789.384 temperature=984.476 | | Etotal =885.945 grad(E)=63.464 E(BOND)=281.227 E(ANGL)=389.697 | | E(IMPR)=85.869 E(VDW )=33.731 E(CDIH)=48.213 E(NOE )=47.207 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1650.139 E(kin)=807.543 temperature=1007.123 | | Etotal =842.596 grad(E)=61.094 E(BOND)=244.648 E(ANGL)=388.683 | | E(IMPR)=68.463 E(VDW )=29.505 E(CDIH)=59.790 E(NOE )=51.506 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1659.528 E(kin)=834.716 temperature=1041.011 | | Etotal =824.813 grad(E)=61.970 E(BOND)=256.372 E(ANGL)=342.126 | | E(IMPR)=86.963 E(VDW )=29.789 E(CDIH)=63.514 E(NOE )=46.048 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1597.219 E(kin)=817.079 temperature=1019.016 | | Etotal =780.140 grad(E)=59.311 E(BOND)=229.126 E(ANGL)=349.092 | | E(IMPR)=91.536 E(VDW )=32.859 E(CDIH)=46.411 E(NOE )=31.116 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1557.230 E(kin)=807.303 temperature=1006.824 | | Etotal =749.926 grad(E)=60.769 E(BOND)=237.052 E(ANGL)=329.450 | | E(IMPR)=81.973 E(VDW )=31.230 E(CDIH)=42.657 E(NOE )=27.564 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1554.380 E(kin)=776.041 temperature=967.835 | | Etotal =778.339 grad(E)=62.120 E(BOND)=255.812 E(ANGL)=370.742 | | E(IMPR)=60.849 E(VDW )=29.161 E(CDIH)=42.534 E(NOE )=19.241 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1575.490 E(kin)=787.277 temperature=981.848 | | Etotal =788.214 grad(E)=61.457 E(BOND)=233.401 E(ANGL)=381.766 | | E(IMPR)=70.353 E(VDW )=30.066 E(CDIH)=48.892 E(NOE )=23.737 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1560.614 E(kin)=785.054 temperature=979.076 | | Etotal =775.560 grad(E)=61.201 E(BOND)=213.820 E(ANGL)=377.891 | | E(IMPR)=73.359 E(VDW )=31.523 E(CDIH)=58.434 E(NOE )=20.533 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1576.674 E(kin)=799.850 temperature=997.529 | | Etotal =776.823 grad(E)=63.081 E(BOND)=247.582 E(ANGL)=351.706 | | E(IMPR)=83.503 E(VDW )=35.156 E(CDIH)=47.269 E(NOE )=11.608 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1581.507 E(kin)=811.758 temperature=1012.380 | | Etotal =769.749 grad(E)=59.993 E(BOND)=203.745 E(ANGL)=397.586 | | E(IMPR)=76.967 E(VDW )=33.709 E(CDIH)=37.759 E(NOE )=19.982 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1577.111 E(kin)=797.949 temperature=995.157 | | Etotal =779.163 grad(E)=59.567 E(BOND)=219.020 E(ANGL)=361.604 | | E(IMPR)=102.979 E(VDW )=38.866 E(CDIH)=29.557 E(NOE )=27.137 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1552.281 E(kin)=814.091 temperature=1015.290 | | Etotal =738.189 grad(E)=60.248 E(BOND)=213.125 E(ANGL)=344.052 | | E(IMPR)=84.056 E(VDW )=36.855 E(CDIH)=34.791 E(NOE )=25.311 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1592.961 E(kin)=809.950 temperature=1010.125 | | Etotal =783.011 grad(E)=62.524 E(BOND)=228.144 E(ANGL)=381.820 | | E(IMPR)=78.933 E(VDW )=33.547 E(CDIH)=42.492 E(NOE )=18.075 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1622.368 E(kin)=801.250 temperature=999.275 | | Etotal =821.118 grad(E)=63.276 E(BOND)=247.567 E(ANGL)=400.158 | | E(IMPR)=68.036 E(VDW )=26.467 E(CDIH)=41.049 E(NOE )=37.840 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1557.939 E(kin)=786.863 temperature=981.333 | | Etotal =771.076 grad(E)=62.802 E(BOND)=268.901 E(ANGL)=353.883 | | E(IMPR)=53.982 E(VDW )=24.743 E(CDIH)=47.672 E(NOE )=21.894 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1536.827 E(kin)=790.869 temperature=986.328 | | Etotal =745.958 grad(E)=59.224 E(BOND)=226.021 E(ANGL)=347.677 | | E(IMPR)=68.473 E(VDW )=21.456 E(CDIH)=55.142 E(NOE )=27.189 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1557.073 E(kin)=766.624 temperature=956.091 | | Etotal =790.450 grad(E)=62.970 E(BOND)=262.199 E(ANGL)=349.046 | | E(IMPR)=65.093 E(VDW )=20.271 E(CDIH)=52.404 E(NOE )=41.437 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1566.395 E(kin)=767.198 temperature=956.807 | | Etotal =799.197 grad(E)=64.170 E(BOND)=234.850 E(ANGL)=381.535 | | E(IMPR)=82.747 E(VDW )=20.239 E(CDIH)=55.752 E(NOE )=24.076 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1572.747 E(kin)=807.848 temperature=1007.504 | | Etotal =764.899 grad(E)=61.389 E(BOND)=214.090 E(ANGL)=378.188 | | E(IMPR)=77.200 E(VDW )=19.083 E(CDIH)=44.178 E(NOE )=32.159 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1567.253 E(kin)=817.759 temperature=1019.864 | | Etotal =749.494 grad(E)=62.907 E(BOND)=259.912 E(ANGL)=328.697 | | E(IMPR)=64.428 E(VDW )=20.647 E(CDIH)=50.263 E(NOE )=25.547 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1560.237 E(kin)=798.969 temperature=996.430 | | Etotal =761.268 grad(E)=63.410 E(BOND)=233.403 E(ANGL)=362.477 | | E(IMPR)=51.736 E(VDW )=21.174 E(CDIH)=67.201 E(NOE )=25.277 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1631.386 E(kin)=789.766 temperature=984.952 | | Etotal =841.620 grad(E)=64.951 E(BOND)=241.391 E(ANGL)=377.543 | | E(IMPR)=89.707 E(VDW )=20.995 E(CDIH)=57.291 E(NOE )=54.692 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1572.244 E(kin)=821.547 temperature=1024.588 | | Etotal =750.697 grad(E)=61.241 E(BOND)=230.401 E(ANGL)=343.871 | | E(IMPR)=77.407 E(VDW )=22.137 E(CDIH)=46.838 E(NOE )=30.043 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1551.534 E(kin)=774.796 temperature=966.282 | | Etotal =776.738 grad(E)=64.785 E(BOND)=246.069 E(ANGL)=360.716 | | E(IMPR)=85.294 E(VDW )=20.828 E(CDIH)=41.005 E(NOE )=22.826 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1549.501 E(kin)=781.069 temperature=974.105 | | Etotal =768.432 grad(E)=62.161 E(BOND)=239.279 E(ANGL)=374.102 | | E(IMPR)=58.978 E(VDW )=21.196 E(CDIH)=47.932 E(NOE )=26.945 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1584.596 E(kin)=807.006 temperature=1006.454 | | Etotal =777.589 grad(E)=60.351 E(BOND)=219.913 E(ANGL)=375.106 | | E(IMPR)=79.259 E(VDW )=21.695 E(CDIH)=62.321 E(NOE )=19.294 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1580.111 E(kin)=773.530 temperature=964.704 | | Etotal =806.581 grad(E)=65.799 E(BOND)=258.362 E(ANGL)=391.471 | | E(IMPR)=66.478 E(VDW )=18.650 E(CDIH)=54.329 E(NOE )=17.290 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1548.112 E(kin)=790.658 temperature=986.065 | | Etotal =757.454 grad(E)=62.622 E(BOND)=225.962 E(ANGL)=368.171 | | E(IMPR)=86.319 E(VDW )=14.272 E(CDIH)=43.864 E(NOE )=18.867 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1540.971 E(kin)=803.137 temperature=1001.627 | | Etotal =737.834 grad(E)=61.871 E(BOND)=271.302 E(ANGL)=337.524 | | E(IMPR)=63.489 E(VDW )=12.706 E(CDIH)=34.099 E(NOE )=18.714 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1572.151 E(kin)=789.656 temperature=984.815 | | Etotal =782.495 grad(E)=63.846 E(BOND)=262.962 E(ANGL)=365.729 | | E(IMPR)=81.975 E(VDW )=14.703 E(CDIH)=39.234 E(NOE )=17.894 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1587.644 E(kin)=854.081 temperature=1065.162 | | Etotal =733.563 grad(E)=61.371 E(BOND)=232.309 E(ANGL)=340.662 | | E(IMPR)=82.215 E(VDW )=15.507 E(CDIH)=46.459 E(NOE )=16.412 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1564.158 E(kin)=805.888 temperature=1005.059 | | Etotal =758.271 grad(E)=62.653 E(BOND)=251.785 E(ANGL)=350.056 | | E(IMPR)=76.687 E(VDW )=15.588 E(CDIH)=44.585 E(NOE )=19.570 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1545.348 E(kin)=789.219 temperature=984.270 | | Etotal =756.130 grad(E)=62.088 E(BOND)=231.303 E(ANGL)=378.336 | | E(IMPR)=79.922 E(VDW )=16.811 E(CDIH)=37.822 E(NOE )=11.936 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1595.759 E(kin)=823.505 temperature=1027.029 | | Etotal =772.254 grad(E)=62.237 E(BOND)=253.591 E(ANGL)=365.293 | | E(IMPR)=79.971 E(VDW )=19.384 E(CDIH)=40.801 E(NOE )=13.212 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1581.612 E(kin)=796.808 temperature=993.735 | | Etotal =784.804 grad(E)=63.403 E(BOND)=259.734 E(ANGL)=373.127 | | E(IMPR)=67.650 E(VDW )=17.666 E(CDIH)=47.337 E(NOE )=19.291 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1568.198 E(kin)=814.127 temperature=1015.334 | | Etotal =754.071 grad(E)=65.338 E(BOND)=270.025 E(ANGL)=355.926 | | E(IMPR)=63.895 E(VDW )=15.019 E(CDIH)=33.764 E(NOE )=15.441 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1521.052 E(kin)=764.227 temperature=953.102 | | Etotal =756.825 grad(E)=61.627 E(BOND)=238.576 E(ANGL)=391.402 | | E(IMPR)=59.821 E(VDW )=13.255 E(CDIH)=35.118 E(NOE )=18.652 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1579.121 E(kin)=867.305 temperature=1081.654 | | Etotal =711.816 grad(E)=61.185 E(BOND)=239.675 E(ANGL)=347.947 | | E(IMPR)=63.730 E(VDW )=13.011 E(CDIH)=37.378 E(NOE )=10.076 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1572.347 E(kin)=802.000 temperature=1000.210 | | Etotal =770.346 grad(E)=62.379 E(BOND)=247.119 E(ANGL)=343.868 | | E(IMPR)=96.370 E(VDW )=13.721 E(CDIH)=35.254 E(NOE )=34.013 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1598.462 E(kin)=749.914 temperature=935.252 | | Etotal =848.548 grad(E)=65.360 E(BOND)=279.081 E(ANGL)=396.500 | | E(IMPR)=93.415 E(VDW )=14.633 E(CDIH)=45.302 E(NOE )=19.618 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1624.233 E(kin)=819.857 temperature=1022.480 | | Etotal =804.376 grad(E)=65.331 E(BOND)=245.540 E(ANGL)=416.261 | | E(IMPR)=72.441 E(VDW )=15.376 E(CDIH)=47.227 E(NOE )=7.531 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1544.652 E(kin)=786.038 temperature=980.303 | | Etotal =758.614 grad(E)=67.058 E(BOND)=284.168 E(ANGL)=343.010 | | E(IMPR)=58.685 E(VDW )=15.165 E(CDIH)=43.941 E(NOE )=13.645 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1585.938 E(kin)=791.568 temperature=987.199 | | Etotal =794.371 grad(E)=63.599 E(BOND)=269.435 E(ANGL)=356.193 | | E(IMPR)=85.688 E(VDW )=16.842 E(CDIH)=39.691 E(NOE )=26.520 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1624.572 E(kin)=783.059 temperature=976.588 | | Etotal =841.513 grad(E)=65.186 E(BOND)=284.064 E(ANGL)=385.554 | | E(IMPR)=85.563 E(VDW )=17.340 E(CDIH)=49.798 E(NOE )=19.194 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1630.019 E(kin)=793.645 temperature=989.791 | | Etotal =836.374 grad(E)=66.445 E(BOND)=271.177 E(ANGL)=387.127 | | E(IMPR)=80.143 E(VDW )=16.683 E(CDIH)=48.662 E(NOE )=32.582 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1567.239 E(kin)=825.519 temperature=1029.542 | | Etotal =741.719 grad(E)=63.467 E(BOND)=227.495 E(ANGL)=365.191 | | E(IMPR)=66.777 E(VDW )=16.491 E(CDIH)=36.687 E(NOE )=29.078 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1583.539 E(kin)=805.943 temperature=1005.127 | | Etotal =777.596 grad(E)=65.000 E(BOND)=248.681 E(ANGL)=384.097 | | E(IMPR)=82.732 E(VDW )=18.114 E(CDIH)=26.287 E(NOE )=17.685 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1590.537 E(kin)=811.682 temperature=1012.286 | | Etotal =778.854 grad(E)=62.627 E(BOND)=260.872 E(ANGL)=368.387 | | E(IMPR)=74.494 E(VDW )=17.870 E(CDIH)=37.964 E(NOE )=19.268 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1616.749 E(kin)=852.790 temperature=1063.553 | | Etotal =763.959 grad(E)=63.013 E(BOND)=253.578 E(ANGL)=367.040 | | E(IMPR)=58.861 E(VDW )=19.533 E(CDIH)=42.256 E(NOE )=22.690 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1618.443 E(kin)=858.151 temperature=1070.239 | | Etotal =760.291 grad(E)=60.390 E(BOND)=243.745 E(ANGL)=355.918 | | E(IMPR)=85.667 E(VDW )=20.583 E(CDIH)=37.638 E(NOE )=16.741 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1580.434 E(kin)=851.472 temperature=1061.909 | | Etotal =728.962 grad(E)=60.554 E(BOND)=240.157 E(ANGL)=337.046 | | E(IMPR)=75.757 E(VDW )=22.860 E(CDIH)=35.706 E(NOE )=17.436 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1615.769 E(kin)=812.596 temperature=1013.425 | | Etotal =803.172 grad(E)=63.829 E(BOND)=270.228 E(ANGL)=355.233 | | E(IMPR)=69.493 E(VDW )=24.466 E(CDIH)=34.949 E(NOE )=48.803 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1643.204 E(kin)=828.410 temperature=1033.147 | | Etotal =814.794 grad(E)=66.155 E(BOND)=240.727 E(ANGL)=395.064 | | E(IMPR)=85.482 E(VDW )=23.354 E(CDIH)=36.917 E(NOE )=33.250 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1621.985 E(kin)=837.286 temperature=1044.217 | | Etotal =784.698 grad(E)=63.758 E(BOND)=283.471 E(ANGL)=353.831 | | E(IMPR)=68.958 E(VDW )=21.449 E(CDIH)=39.109 E(NOE )=17.880 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1601.636 E(kin)=812.114 temperature=1012.823 | | Etotal =789.523 grad(E)=64.336 E(BOND)=237.096 E(ANGL)=378.532 | | E(IMPR)=88.360 E(VDW )=21.371 E(CDIH)=46.448 E(NOE )=17.715 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1608.766 E(kin)=779.940 temperature=972.698 | | Etotal =828.826 grad(E)=67.280 E(BOND)=276.676 E(ANGL)=388.132 | | E(IMPR)=77.019 E(VDW )=21.573 E(CDIH)=42.311 E(NOE )=23.116 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1628.699 E(kin)=801.082 temperature=999.065 | | Etotal =827.617 grad(E)=66.154 E(BOND)=275.714 E(ANGL)=389.690 | | E(IMPR)=76.420 E(VDW )=21.995 E(CDIH)=50.406 E(NOE )=13.392 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1628.020 E(kin)=815.556 temperature=1017.116 | | Etotal =812.464 grad(E)=65.794 E(BOND)=235.807 E(ANGL)=406.372 | | E(IMPR)=88.402 E(VDW )=20.782 E(CDIH)=51.540 E(NOE )=9.561 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1587.933 E(kin)=832.708 temperature=1038.507 | | Etotal =755.225 grad(E)=62.908 E(BOND)=268.235 E(ANGL)=329.251 | | E(IMPR)=71.857 E(VDW )=18.105 E(CDIH)=44.426 E(NOE )=23.351 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1590.413 E(kin)=832.153 temperature=1037.815 | | Etotal =758.260 grad(E)=65.073 E(BOND)=248.397 E(ANGL)=347.521 | | E(IMPR)=98.743 E(VDW )=17.256 E(CDIH)=25.714 E(NOE )=20.629 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1606.550 E(kin)=814.092 temperature=1015.291 | | Etotal =792.457 grad(E)=65.411 E(BOND)=290.235 E(ANGL)=359.772 | | E(IMPR)=76.518 E(VDW )=16.192 E(CDIH)=26.078 E(NOE )=23.662 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1589.973 E(kin)=800.985 temperature=998.944 | | Etotal =788.988 grad(E)=66.751 E(BOND)=277.788 E(ANGL)=366.348 | | E(IMPR)=79.275 E(VDW )=17.865 E(CDIH)=30.245 E(NOE )=17.467 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1598.795 E(kin)=848.308 temperature=1057.963 | | Etotal =750.486 grad(E)=63.539 E(BOND)=239.407 E(ANGL)=380.462 | | E(IMPR)=67.054 E(VDW )=18.411 E(CDIH)=34.620 E(NOE )=10.531 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1607.075 E(kin)=757.081 temperature=944.189 | | Etotal =849.995 grad(E)=68.965 E(BOND)=302.093 E(ANGL)=403.411 | | E(IMPR)=75.556 E(VDW )=19.297 E(CDIH)=27.690 E(NOE )=21.948 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1619.873 E(kin)=766.773 temperature=956.277 | | Etotal =853.100 grad(E)=65.816 E(BOND)=269.219 E(ANGL)=408.026 | | E(IMPR)=104.795 E(VDW )=19.049 E(CDIH)=33.455 E(NOE )=18.557 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1614.580 E(kin)=784.769 temperature=978.721 | | Etotal =829.811 grad(E)=67.497 E(BOND)=289.557 E(ANGL)=394.275 | | E(IMPR)=85.481 E(VDW )=18.354 E(CDIH)=31.546 E(NOE )=10.598 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1605.764 E(kin)=814.671 temperature=1016.013 | | Etotal =791.093 grad(E)=62.880 E(BOND)=243.045 E(ANGL)=392.582 | | E(IMPR)=79.865 E(VDW )=16.007 E(CDIH)=36.386 E(NOE )=23.208 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1626.446 E(kin)=808.300 temperature=1008.068 | | Etotal =818.146 grad(E)=66.108 E(BOND)=263.327 E(ANGL)=422.741 | | E(IMPR)=79.076 E(VDW )=16.292 E(CDIH)=23.854 E(NOE )=12.854 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1618.473 E(kin)=804.630 temperature=1003.491 | | Etotal =813.842 grad(E)=66.360 E(BOND)=285.998 E(ANGL)=376.132 | | E(IMPR)=80.194 E(VDW )=15.466 E(CDIH)=30.691 E(NOE )=25.360 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1632.332 E(kin)=822.391 temperature=1025.640 | | Etotal =809.941 grad(E)=65.367 E(BOND)=260.832 E(ANGL)=405.089 | | E(IMPR)=77.619 E(VDW )=15.167 E(CDIH)=35.971 E(NOE )=15.263 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1630.542 E(kin)=840.929 temperature=1048.760 | | Etotal =789.614 grad(E)=63.112 E(BOND)=257.633 E(ANGL)=381.370 | | E(IMPR)=78.698 E(VDW )=14.519 E(CDIH)=35.457 E(NOE )=21.937 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1620.529 E(kin)=800.724 temperature=998.619 | | Etotal =819.805 grad(E)=66.423 E(BOND)=278.917 E(ANGL)=374.083 | | E(IMPR)=104.068 E(VDW )=13.804 E(CDIH)=29.641 E(NOE )=19.292 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1622.838 E(kin)=816.204 temperature=1017.924 | | Etotal =806.634 grad(E)=64.926 E(BOND)=261.033 E(ANGL)=391.690 | | E(IMPR)=94.174 E(VDW )=14.594 E(CDIH)=26.379 E(NOE )=18.765 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1600.364 E(kin)=814.917 temperature=1016.320 | | Etotal =785.447 grad(E)=63.592 E(BOND)=260.687 E(ANGL)=386.689 | | E(IMPR)=65.859 E(VDW )=14.419 E(CDIH)=30.968 E(NOE )=26.824 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1607.558 E(kin)=763.357 temperature=952.017 | | Etotal =844.201 grad(E)=66.704 E(BOND)=318.837 E(ANGL)=383.233 | | E(IMPR)=73.055 E(VDW )=15.779 E(CDIH)=35.905 E(NOE )=17.391 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1624.022 E(kin)=832.710 temperature=1038.510 | | Etotal =791.312 grad(E)=65.380 E(BOND)=261.053 E(ANGL)=382.617 | | E(IMPR)=76.849 E(VDW )=17.434 E(CDIH)=37.622 E(NOE )=15.737 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1625.207 E(kin)=839.148 temperature=1046.539 | | Etotal =786.060 grad(E)=64.290 E(BOND)=254.205 E(ANGL)=385.407 | | E(IMPR)=69.308 E(VDW )=16.932 E(CDIH)=46.775 E(NOE )=13.433 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1595.270 E(kin)=762.276 temperature=950.668 | | Etotal =832.994 grad(E)=67.343 E(BOND)=296.205 E(ANGL)=379.882 | | E(IMPR)=79.235 E(VDW )=15.040 E(CDIH)=43.305 E(NOE )=19.327 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1605.651 E(kin)=806.117 temperature=1005.344 | | Etotal =799.535 grad(E)=66.464 E(BOND)=280.467 E(ANGL)=376.862 | | E(IMPR)=65.424 E(VDW )=14.152 E(CDIH)=39.937 E(NOE )=22.692 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1622.352 E(kin)=819.350 temperature=1021.848 | | Etotal =803.002 grad(E)=66.317 E(BOND)=239.263 E(ANGL)=424.137 | | E(IMPR)=68.886 E(VDW )=13.430 E(CDIH)=42.134 E(NOE )=15.152 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1604.879 E(kin)=817.444 temperature=1019.470 | | Etotal =787.435 grad(E)=66.085 E(BOND)=261.914 E(ANGL)=365.623 | | E(IMPR)=92.843 E(VDW )=14.958 E(CDIH)=34.294 E(NOE )=17.804 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1590.201 E(kin)=770.901 temperature=961.425 | | Etotal =819.300 grad(E)=65.148 E(BOND)=245.654 E(ANGL)=400.130 | | E(IMPR)=94.602 E(VDW )=15.654 E(CDIH)=44.037 E(NOE )=19.222 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1588.714 E(kin)=779.494 temperature=972.141 | | Etotal =809.221 grad(E)=66.606 E(BOND)=256.751 E(ANGL)=419.966 | | E(IMPR)=65.391 E(VDW )=18.067 E(CDIH)=33.250 E(NOE )=15.795 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1590.855 E(kin)=769.987 temperature=960.286 | | Etotal =820.868 grad(E)=63.710 E(BOND)=253.869 E(ANGL)=404.033 | | E(IMPR)=86.971 E(VDW )=17.596 E(CDIH)=38.638 E(NOE )=19.760 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1590.757 E(kin)=824.871 temperature=1028.733 | | Etotal =765.887 grad(E)=65.384 E(BOND)=282.250 E(ANGL)=316.648 | | E(IMPR)=82.133 E(VDW )=18.106 E(CDIH)=46.226 E(NOE )=20.523 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1595.312 E(kin)=831.068 temperature=1036.462 | | Etotal =764.244 grad(E)=63.797 E(BOND)=232.582 E(ANGL)=374.430 | | E(IMPR)=80.910 E(VDW )=21.404 E(CDIH)=41.933 E(NOE )=12.985 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1615.198 E(kin)=831.725 temperature=1037.282 | | Etotal =783.473 grad(E)=64.200 E(BOND)=261.441 E(ANGL)=366.243 | | E(IMPR)=73.496 E(VDW )=23.957 E(CDIH)=34.767 E(NOE )=23.567 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1621.160 E(kin)=821.461 temperature=1024.480 | | Etotal =799.699 grad(E)=62.362 E(BOND)=246.204 E(ANGL)=387.432 | | E(IMPR)=95.020 E(VDW )=26.298 E(CDIH)=29.767 E(NOE )=14.978 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1627.015 E(kin)=777.030 temperature=969.069 | | Etotal =849.985 grad(E)=65.415 E(BOND)=272.650 E(ANGL)=411.226 | | E(IMPR)=80.764 E(VDW )=28.826 E(CDIH)=32.805 E(NOE )=23.715 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1570.008 E(kin)=795.980 temperature=992.702 | | Etotal =774.028 grad(E)=65.485 E(BOND)=254.893 E(ANGL)=366.142 | | E(IMPR)=74.541 E(VDW )=30.021 E(CDIH)=30.584 E(NOE )=17.847 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1607.429 E(kin)=838.925 temperature=1046.261 | | Etotal =768.504 grad(E)=62.708 E(BOND)=228.161 E(ANGL)=364.217 | | E(IMPR)=87.404 E(VDW )=29.781 E(CDIH)=38.053 E(NOE )=20.888 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1591.935 E(kin)=815.331 temperature=1016.835 | | Etotal =776.604 grad(E)=62.786 E(BOND)=235.088 E(ANGL)=385.266 | | E(IMPR)=78.804 E(VDW )=28.557 E(CDIH)=37.313 E(NOE )=11.576 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1605.669 E(kin)=784.717 temperature=978.656 | | Etotal =820.952 grad(E)=62.577 E(BOND)=232.603 E(ANGL)=412.670 | | E(IMPR)=79.657 E(VDW )=29.614 E(CDIH)=42.879 E(NOE )=23.529 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1649.723 E(kin)=826.515 temperature=1030.784 | | Etotal =823.208 grad(E)=64.198 E(BOND)=261.942 E(ANGL)=375.008 | | E(IMPR)=90.976 E(VDW )=30.347 E(CDIH)=43.002 E(NOE )=21.933 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1623.479 E(kin)=801.265 temperature=999.293 | | Etotal =822.215 grad(E)=63.762 E(BOND)=234.736 E(ANGL)=408.533 | | E(IMPR)=95.567 E(VDW )=27.854 E(CDIH)=39.055 E(NOE )=16.469 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1615.746 E(kin)=805.216 temperature=1004.221 | | Etotal =810.530 grad(E)=65.435 E(BOND)=263.737 E(ANGL)=403.564 | | E(IMPR)=67.888 E(VDW )=26.669 E(CDIH)=42.047 E(NOE )=6.625 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1602.701 E(kin)=777.847 temperature=970.087 | | Etotal =824.855 grad(E)=64.619 E(BOND)=277.729 E(ANGL)=385.670 | | E(IMPR)=69.464 E(VDW )=26.677 E(CDIH)=40.963 E(NOE )=24.352 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1602.602 E(kin)=779.130 temperature=971.688 | | Etotal =823.472 grad(E)=65.197 E(BOND)=265.823 E(ANGL)=405.099 | | E(IMPR)=65.145 E(VDW )=25.839 E(CDIH)=42.710 E(NOE )=18.856 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1604.922 E(kin)=798.106 temperature=995.354 | | Etotal =806.816 grad(E)=65.388 E(BOND)=271.541 E(ANGL)=377.874 | | E(IMPR)=78.254 E(VDW )=25.007 E(CDIH)=36.053 E(NOE )=18.087 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1583.787 E(kin)=805.295 temperature=1004.319 | | Etotal =778.492 grad(E)=63.749 E(BOND)=253.640 E(ANGL)=392.763 | | E(IMPR)=63.050 E(VDW )=24.232 E(CDIH)=24.687 E(NOE )=20.120 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1603.417 E(kin)=780.326 temperature=973.179 | | Etotal =823.091 grad(E)=65.176 E(BOND)=263.810 E(ANGL)=395.888 | | E(IMPR)=95.088 E(VDW )=24.370 E(CDIH)=21.223 E(NOE )=22.712 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1600.637 E(kin)=813.532 temperature=1014.592 | | Etotal =787.105 grad(E)=65.746 E(BOND)=260.568 E(ANGL)=386.572 | | E(IMPR)=82.662 E(VDW )=22.169 E(CDIH)=22.309 E(NOE )=12.824 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1615.321 E(kin)=777.752 temperature=969.969 | | Etotal =837.569 grad(E)=66.185 E(BOND)=310.688 E(ANGL)=355.037 | | E(IMPR)=100.936 E(VDW )=22.090 E(CDIH)=32.476 E(NOE )=16.342 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1604.863 E(kin)=827.350 temperature=1031.826 | | Etotal =777.512 grad(E)=64.678 E(BOND)=274.969 E(ANGL)=360.474 | | E(IMPR)=64.257 E(VDW )=20.309 E(CDIH)=35.134 E(NOE )=22.369 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1602.415 E(kin)=781.102 temperature=974.147 | | Etotal =821.314 grad(E)=69.246 E(BOND)=275.669 E(ANGL)=401.140 | | E(IMPR)=67.682 E(VDW )=21.649 E(CDIH)=30.623 E(NOE )=24.550 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1604.354 E(kin)=805.792 temperature=1004.940 | | Etotal =798.562 grad(E)=64.086 E(BOND)=247.833 E(ANGL)=390.674 | | E(IMPR)=94.094 E(VDW )=21.858 E(CDIH)=29.782 E(NOE )=14.321 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1571.715 E(kin)=823.617 temperature=1027.169 | | Etotal =748.098 grad(E)=61.081 E(BOND)=238.113 E(ANGL)=359.152 | | E(IMPR)=75.008 E(VDW )=23.324 E(CDIH)=33.120 E(NOE )=19.382 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1616.009 E(kin)=789.252 temperature=984.312 | | Etotal =826.756 grad(E)=68.218 E(BOND)=253.968 E(ANGL)=431.951 | | E(IMPR)=80.646 E(VDW )=22.097 E(CDIH)=28.851 E(NOE )=9.242 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1613.007 E(kin)=819.995 temperature=1022.653 | | Etotal =793.012 grad(E)=63.490 E(BOND)=237.599 E(ANGL)=394.613 | | E(IMPR)=93.180 E(VDW )=22.411 E(CDIH)=22.888 E(NOE )=22.322 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1601.485 E(kin)=790.521 temperature=985.894 | | Etotal =810.964 grad(E)=66.378 E(BOND)=260.910 E(ANGL)=414.061 | | E(IMPR)=67.982 E(VDW )=20.098 E(CDIH)=37.090 E(NOE )=10.822 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1602.980 E(kin)=785.133 temperature=979.175 | | Etotal =817.847 grad(E)=67.131 E(BOND)=288.544 E(ANGL)=388.063 | | E(IMPR)=65.336 E(VDW )=19.561 E(CDIH)=35.077 E(NOE )=21.265 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1614.757 E(kin)=806.972 temperature=1006.411 | | Etotal =807.786 grad(E)=62.254 E(BOND)=271.961 E(ANGL)=374.854 | | E(IMPR)=79.215 E(VDW )=18.856 E(CDIH)=39.546 E(NOE )=23.355 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1630.534 E(kin)=845.496 temperature=1054.456 | | Etotal =785.037 grad(E)=65.112 E(BOND)=252.850 E(ANGL)=358.608 | | E(IMPR)=95.738 E(VDW )=17.705 E(CDIH)=44.998 E(NOE )=15.139 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1596.231 E(kin)=813.517 temperature=1014.573 | | Etotal =782.714 grad(E)=62.734 E(BOND)=245.211 E(ANGL)=370.036 | | E(IMPR)=87.511 E(VDW )=19.681 E(CDIH)=41.107 E(NOE )=19.168 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1621.568 E(kin)=816.550 temperature=1018.355 | | Etotal =805.018 grad(E)=63.186 E(BOND)=248.890 E(ANGL)=385.090 | | E(IMPR)=93.349 E(VDW )=21.462 E(CDIH)=44.710 E(NOE )=11.516 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1616.071 E(kin)=818.308 temperature=1020.548 | | Etotal =797.763 grad(E)=61.986 E(BOND)=214.462 E(ANGL)=418.478 | | E(IMPR)=86.099 E(VDW )=23.900 E(CDIH)=42.321 E(NOE )=12.503 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1622.342 E(kin)=767.011 temperature=956.573 | | Etotal =855.331 grad(E)=66.062 E(BOND)=320.380 E(ANGL)=365.930 | | E(IMPR)=85.774 E(VDW )=26.025 E(CDIH)=35.458 E(NOE )=21.763 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1640.867 E(kin)=811.454 temperature=1012.000 | | Etotal =829.413 grad(E)=63.427 E(BOND)=266.901 E(ANGL)=393.344 | | E(IMPR)=81.897 E(VDW )=26.788 E(CDIH)=41.491 E(NOE )=18.992 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1624.995 E(kin)=807.537 temperature=1007.116 | | Etotal =817.458 grad(E)=61.387 E(BOND)=236.866 E(ANGL)=405.979 | | E(IMPR)=91.364 E(VDW )=25.811 E(CDIH)=43.733 E(NOE )=13.704 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1633.993 E(kin)=796.572 temperature=993.440 | | Etotal =837.421 grad(E)=63.965 E(BOND)=297.414 E(ANGL)=372.714 | | E(IMPR)=72.016 E(VDW )=25.946 E(CDIH)=50.736 E(NOE )=18.596 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1663.130 E(kin)=804.314 temperature=1003.095 | | Etotal =858.817 grad(E)=62.529 E(BOND)=313.265 E(ANGL)=362.440 | | E(IMPR)=87.562 E(VDW )=24.918 E(CDIH)=46.105 E(NOE )=24.526 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1624.878 E(kin)=782.315 temperature=975.660 | | Etotal =842.563 grad(E)=64.421 E(BOND)=290.823 E(ANGL)=382.411 | | E(IMPR)=90.744 E(VDW )=25.164 E(CDIH)=44.219 E(NOE )=9.202 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1651.530 E(kin)=765.802 temperature=955.066 | | Etotal =885.728 grad(E)=65.923 E(BOND)=268.333 E(ANGL)=439.388 | | E(IMPR)=96.342 E(VDW )=24.243 E(CDIH)=42.680 E(NOE )=14.742 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1660.780 E(kin)=802.589 temperature=1000.945 | | Etotal =858.191 grad(E)=64.729 E(BOND)=255.773 E(ANGL)=436.658 | | E(IMPR)=80.826 E(VDW )=21.446 E(CDIH)=41.182 E(NOE )=22.305 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1642.209 E(kin)=747.680 temperature=932.465 | | Etotal =894.529 grad(E)=64.667 E(BOND)=297.826 E(ANGL)=417.402 | | E(IMPR)=104.036 E(VDW )=20.982 E(CDIH)=39.353 E(NOE )=14.930 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1595.987 E(kin)=801.166 temperature=999.170 | | Etotal =794.821 grad(E)=62.864 E(BOND)=227.748 E(ANGL)=386.992 | | E(IMPR)=93.088 E(VDW )=20.209 E(CDIH)=34.506 E(NOE )=32.278 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1622.043 E(kin)=781.905 temperature=975.148 | | Etotal =840.139 grad(E)=63.979 E(BOND)=298.249 E(ANGL)=398.097 | | E(IMPR)=73.467 E(VDW )=18.817 E(CDIH)=26.882 E(NOE )=24.627 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1647.699 E(kin)=784.660 temperature=978.585 | | Etotal =863.039 grad(E)=66.612 E(BOND)=282.848 E(ANGL)=413.773 | | E(IMPR)=95.303 E(VDW )=20.581 E(CDIH)=30.689 E(NOE )=19.846 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1599.907 E(kin)=809.795 temperature=1009.932 | | Etotal =790.111 grad(E)=65.121 E(BOND)=269.213 E(ANGL)=373.714 | | E(IMPR)=74.697 E(VDW )=17.410 E(CDIH)=36.976 E(NOE )=18.101 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1599.583 E(kin)=793.638 temperature=989.782 | | Etotal =805.945 grad(E)=64.345 E(BOND)=241.510 E(ANGL)=412.612 | | E(IMPR)=73.580 E(VDW )=17.220 E(CDIH)=47.346 E(NOE )=13.677 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1612.226 E(kin)=817.851 temperature=1019.978 | | Etotal =794.375 grad(E)=62.275 E(BOND)=241.603 E(ANGL)=392.287 | | E(IMPR)=85.542 E(VDW )=15.736 E(CDIH)=43.737 E(NOE )=15.470 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1618.337 E(kin)=791.571 temperature=987.204 | | Etotal =826.766 grad(E)=63.556 E(BOND)=252.539 E(ANGL)=410.794 | | E(IMPR)=73.496 E(VDW )=16.051 E(CDIH)=52.037 E(NOE )=21.849 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1621.221 E(kin)=800.139 temperature=997.889 | | Etotal =821.082 grad(E)=65.928 E(BOND)=286.881 E(ANGL)=363.471 | | E(IMPR)=81.799 E(VDW )=16.534 E(CDIH)=51.033 E(NOE )=21.364 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1605.041 E(kin)=828.459 temperature=1033.209 | | Etotal =776.582 grad(E)=63.909 E(BOND)=272.737 E(ANGL)=361.229 | | E(IMPR)=64.521 E(VDW )=17.477 E(CDIH)=34.561 E(NOE )=26.057 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1606.678 E(kin)=813.801 temperature=1014.928 | | Etotal =792.877 grad(E)=63.955 E(BOND)=259.159 E(ANGL)=381.597 | | E(IMPR)=79.031 E(VDW )=18.799 E(CDIH)=30.155 E(NOE )=24.137 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1623.387 E(kin)=770.107 temperature=960.435 | | Etotal =853.280 grad(E)=66.888 E(BOND)=251.527 E(ANGL)=427.135 | | E(IMPR)=104.126 E(VDW )=19.690 E(CDIH)=28.746 E(NOE )=22.056 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1624.284 E(kin)=781.521 temperature=974.670 | | Etotal =842.762 grad(E)=64.475 E(BOND)=289.291 E(ANGL)=391.537 | | E(IMPR)=85.648 E(VDW )=19.469 E(CDIH)=32.870 E(NOE )=23.947 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1627.286 E(kin)=809.849 temperature=1009.999 | | Etotal =817.436 grad(E)=65.151 E(BOND)=255.216 E(ANGL)=393.637 | | E(IMPR)=78.022 E(VDW )=20.140 E(CDIH)=34.950 E(NOE )=35.472 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1596.225 E(kin)=805.835 temperature=1004.993 | | Etotal =790.390 grad(E)=65.237 E(BOND)=269.278 E(ANGL)=373.320 | | E(IMPR)=71.660 E(VDW )=20.048 E(CDIH)=36.685 E(NOE )=19.400 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1625.733 E(kin)=824.828 temperature=1028.680 | | Etotal =800.905 grad(E)=68.356 E(BOND)=298.360 E(ANGL)=367.049 | | E(IMPR)=74.662 E(VDW )=21.080 E(CDIH)=28.010 E(NOE )=11.745 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1639.872 E(kin)=774.255 temperature=965.608 | | Etotal =865.617 grad(E)=66.378 E(BOND)=265.022 E(ANGL)=423.981 | | E(IMPR)=85.309 E(VDW )=23.005 E(CDIH)=33.304 E(NOE )=34.996 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1642.475 E(kin)=806.461 temperature=1005.773 | | Etotal =836.014 grad(E)=67.785 E(BOND)=304.936 E(ANGL)=360.274 | | E(IMPR)=90.050 E(VDW )=22.433 E(CDIH)=37.030 E(NOE )=21.291 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1635.564 E(kin)=776.570 temperature=968.495 | | Etotal =858.995 grad(E)=67.496 E(BOND)=289.273 E(ANGL)=404.516 | | E(IMPR)=89.532 E(VDW )=20.988 E(CDIH)=39.986 E(NOE )=14.700 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1640.161 E(kin)=792.428 temperature=988.272 | | Etotal =847.733 grad(E)=64.030 E(BOND)=299.069 E(ANGL)=379.670 | | E(IMPR)=83.504 E(VDW )=20.679 E(CDIH)=39.267 E(NOE )=25.543 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1644.500 E(kin)=869.758 temperature=1084.714 | | Etotal =774.742 grad(E)=63.045 E(BOND)=265.323 E(ANGL)=339.417 | | E(IMPR)=75.278 E(VDW )=18.012 E(CDIH)=40.256 E(NOE )=36.457 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1656.135 E(kin)=782.060 temperature=975.343 | | Etotal =874.075 grad(E)=64.320 E(BOND)=295.303 E(ANGL)=387.541 | | E(IMPR)=105.278 E(VDW )=16.188 E(CDIH)=39.052 E(NOE )=30.713 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1635.774 E(kin)=827.035 temperature=1031.432 | | Etotal =808.739 grad(E)=65.265 E(BOND)=272.234 E(ANGL)=366.576 | | E(IMPR)=82.133 E(VDW )=17.155 E(CDIH)=40.986 E(NOE )=29.654 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1603.508 E(kin)=820.758 temperature=1023.604 | | Etotal =782.750 grad(E)=63.184 E(BOND)=252.657 E(ANGL)=366.473 | | E(IMPR)=86.612 E(VDW )=14.534 E(CDIH)=33.548 E(NOE )=28.926 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1641.345 E(kin)=825.745 temperature=1029.823 | | Etotal =815.601 grad(E)=66.396 E(BOND)=270.201 E(ANGL)=392.879 | | E(IMPR)=86.993 E(VDW )=15.620 E(CDIH)=36.356 E(NOE )=13.551 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1620.271 E(kin)=797.281 temperature=994.324 | | Etotal =822.991 grad(E)=64.241 E(BOND)=274.527 E(ANGL)=404.034 | | E(IMPR)=78.938 E(VDW )=16.767 E(CDIH)=42.223 E(NOE )=6.501 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1637.045 E(kin)=827.651 temperature=1032.201 | | Etotal =809.393 grad(E)=64.811 E(BOND)=271.457 E(ANGL)=369.430 | | E(IMPR)=96.514 E(VDW )=16.217 E(CDIH)=40.560 E(NOE )=15.216 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1594.186 E(kin)=791.657 temperature=987.311 | | Etotal =802.529 grad(E)=67.953 E(BOND)=295.833 E(ANGL)=368.583 | | E(IMPR)=72.160 E(VDW )=16.716 E(CDIH)=31.954 E(NOE )=17.284 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1592.675 E(kin)=835.214 temperature=1041.632 | | Etotal =757.461 grad(E)=62.740 E(BOND)=249.884 E(ANGL)=353.306 | | E(IMPR)=92.834 E(VDW )=15.752 E(CDIH)=28.906 E(NOE )=16.779 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1609.283 E(kin)=814.986 temperature=1016.405 | | Etotal =794.297 grad(E)=64.031 E(BOND)=257.342 E(ANGL)=377.051 | | E(IMPR)=89.594 E(VDW )=17.638 E(CDIH)=30.541 E(NOE )=22.131 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1618.039 E(kin)=803.720 temperature=1002.355 | | Etotal =814.319 grad(E)=65.424 E(BOND)=280.608 E(ANGL)=383.475 | | E(IMPR)=79.626 E(VDW )=18.289 E(CDIH)=23.372 E(NOE )=28.948 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1615.684 E(kin)=801.343 temperature=999.391 | | Etotal =814.341 grad(E)=64.672 E(BOND)=255.885 E(ANGL)=392.447 | | E(IMPR)=96.887 E(VDW )=16.570 E(CDIH)=20.830 E(NOE )=31.723 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1600.608 E(kin)=780.458 temperature=973.344 | | Etotal =820.150 grad(E)=65.597 E(BOND)=290.899 E(ANGL)=387.686 | | E(IMPR)=83.126 E(VDW )=17.130 E(CDIH)=25.324 E(NOE )=15.986 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1594.009 E(kin)=755.090 temperature=941.707 | | Etotal =838.919 grad(E)=68.951 E(BOND)=285.493 E(ANGL)=430.641 | | E(IMPR)=58.297 E(VDW )=15.578 E(CDIH)=23.991 E(NOE )=24.920 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1618.150 E(kin)=805.641 temperature=1004.752 | | Etotal =812.509 grad(E)=66.035 E(BOND)=270.849 E(ANGL)=372.295 | | E(IMPR)=92.886 E(VDW )=16.999 E(CDIH)=31.859 E(NOE )=27.621 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1611.281 E(kin)=819.384 temperature=1021.891 | | Etotal =791.897 grad(E)=65.945 E(BOND)=263.017 E(ANGL)=392.832 | | E(IMPR)=60.551 E(VDW )=16.762 E(CDIH)=40.865 E(NOE )=17.869 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1608.569 E(kin)=836.374 temperature=1043.079 | | Etotal =772.196 grad(E)=62.316 E(BOND)=242.684 E(ANGL)=365.611 | | E(IMPR)=91.091 E(VDW )=16.399 E(CDIH)=45.791 E(NOE )=10.620 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1592.470 E(kin)=758.306 temperature=945.717 | | Etotal =834.164 grad(E)=68.212 E(BOND)=281.294 E(ANGL)=377.934 | | E(IMPR)=105.903 E(VDW )=14.423 E(CDIH)=39.311 E(NOE )=15.298 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1641.174 E(kin)=774.737 temperature=966.209 | | Etotal =866.437 grad(E)=65.070 E(BOND)=268.089 E(ANGL)=446.838 | | E(IMPR)=76.982 E(VDW )=15.116 E(CDIH)=54.155 E(NOE )=5.256 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1596.234 E(kin)=828.502 temperature=1033.262 | | Etotal =767.732 grad(E)=66.759 E(BOND)=266.529 E(ANGL)=366.324 | | E(IMPR)=61.368 E(VDW )=17.257 E(CDIH)=43.194 E(NOE )=13.060 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1615.638 E(kin)=788.826 temperature=983.780 | | Etotal =826.813 grad(E)=63.743 E(BOND)=260.673 E(ANGL)=413.319 | | E(IMPR)=80.539 E(VDW )=18.225 E(CDIH)=39.745 E(NOE )=14.311 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1645.929 E(kin)=772.395 temperature=963.289 | | Etotal =873.534 grad(E)=65.106 E(BOND)=295.918 E(ANGL)=404.857 | | E(IMPR)=98.979 E(VDW )=16.703 E(CDIH)=41.765 E(NOE )=15.312 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1652.753 E(kin)=883.914 temperature=1102.368 | | Etotal =768.839 grad(E)=63.089 E(BOND)=265.801 E(ANGL)=345.679 | | E(IMPR)=87.878 E(VDW )=16.859 E(CDIH)=37.056 E(NOE )=15.565 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1648.242 E(kin)=785.681 temperature=979.858 | | Etotal =862.561 grad(E)=68.054 E(BOND)=302.203 E(ANGL)=392.788 | | E(IMPR)=83.276 E(VDW )=17.174 E(CDIH)=45.562 E(NOE )=21.558 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1623.588 E(kin)=796.804 temperature=993.730 | | Etotal =826.784 grad(E)=66.822 E(BOND)=274.170 E(ANGL)=391.763 | | E(IMPR)=83.600 E(VDW )=16.337 E(CDIH)=36.899 E(NOE )=24.015 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1623.900 E(kin)=844.841 temperature=1053.638 | | Etotal =779.059 grad(E)=65.301 E(BOND)=235.213 E(ANGL)=403.627 | | E(IMPR)=74.365 E(VDW )=18.245 E(CDIH)=37.387 E(NOE )=10.223 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1593.543 E(kin)=767.268 temperature=956.895 | | Etotal =826.274 grad(E)=66.034 E(BOND)=265.867 E(ANGL)=397.271 | | E(IMPR)=84.084 E(VDW )=19.267 E(CDIH)=38.145 E(NOE )=21.640 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1601.665 E(kin)=822.813 temperature=1026.167 | | Etotal =778.852 grad(E)=63.115 E(BOND)=261.774 E(ANGL)=359.777 | | E(IMPR)=78.654 E(VDW )=21.260 E(CDIH)=38.934 E(NOE )=18.452 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1623.040 E(kin)=790.970 temperature=986.454 | | Etotal =832.070 grad(E)=66.476 E(BOND)=275.624 E(ANGL)=402.253 | | E(IMPR)=90.032 E(VDW )=20.319 E(CDIH)=22.762 E(NOE )=21.081 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1654.781 E(kin)=786.157 temperature=980.452 | | Etotal =868.624 grad(E)=67.746 E(BOND)=294.190 E(ANGL)=403.740 | | E(IMPR)=92.398 E(VDW )=21.326 E(CDIH)=27.811 E(NOE )=29.159 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1638.728 E(kin)=809.258 temperature=1009.261 | | Etotal =829.471 grad(E)=65.425 E(BOND)=261.030 E(ANGL)=399.445 | | E(IMPR)=99.275 E(VDW )=20.446 E(CDIH)=30.610 E(NOE )=18.664 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1617.631 E(kin)=805.684 temperature=1004.805 | | Etotal =811.947 grad(E)=63.645 E(BOND)=250.689 E(ANGL)=406.708 | | E(IMPR)=83.065 E(VDW )=21.288 E(CDIH)=43.765 E(NOE )=6.432 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1625.419 E(kin)=823.589 temperature=1027.134 | | Etotal =801.830 grad(E)=64.141 E(BOND)=269.263 E(ANGL)=356.770 | | E(IMPR)=92.068 E(VDW )=20.755 E(CDIH)=35.079 E(NOE )=27.896 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1634.234 E(kin)=823.086 temperature=1026.507 | | Etotal =811.148 grad(E)=65.636 E(BOND)=279.466 E(ANGL)=373.672 | | E(IMPR)=84.349 E(VDW )=21.157 E(CDIH)=33.835 E(NOE )=18.670 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1626.620 E(kin)=746.373 temperature=930.835 | | Etotal =880.247 grad(E)=70.279 E(BOND)=339.250 E(ANGL)=390.803 | | E(IMPR)=92.227 E(VDW )=19.947 E(CDIH)=27.590 E(NOE )=10.431 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1617.630 E(kin)=811.314 temperature=1011.826 | | Etotal =806.315 grad(E)=66.556 E(BOND)=314.267 E(ANGL)=365.108 | | E(IMPR)=69.464 E(VDW )=19.984 E(CDIH)=23.711 E(NOE )=13.780 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1614.039 E(kin)=822.700 temperature=1026.026 | | Etotal =791.339 grad(E)=67.597 E(BOND)=265.550 E(ANGL)=389.255 | | E(IMPR)=85.447 E(VDW )=20.655 E(CDIH)=22.505 E(NOE )=7.928 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1602.111 E(kin)=821.374 temperature=1024.372 | | Etotal =780.737 grad(E)=65.925 E(BOND)=270.865 E(ANGL)=359.366 | | E(IMPR)=93.573 E(VDW )=20.391 E(CDIH)=19.413 E(NOE )=17.129 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1612.811 E(kin)=801.339 temperature=999.386 | | Etotal =811.472 grad(E)=66.524 E(BOND)=279.094 E(ANGL)=389.771 | | E(IMPR)=71.197 E(VDW )=20.528 E(CDIH)=19.506 E(NOE )=31.377 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1619.337 E(kin)=769.206 temperature=959.312 | | Etotal =850.130 grad(E)=66.193 E(BOND)=254.725 E(ANGL)=437.622 | | E(IMPR)=85.776 E(VDW )=19.968 E(CDIH)=21.223 E(NOE )=30.815 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1611.894 E(kin)=799.377 temperature=996.939 | | Etotal =812.517 grad(E)=67.014 E(BOND)=263.339 E(ANGL)=412.194 | | E(IMPR)=71.481 E(VDW )=19.143 E(CDIH)=19.299 E(NOE )=27.062 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1580.643 E(kin)=789.273 temperature=984.337 | | Etotal =791.370 grad(E)=66.493 E(BOND)=296.387 E(ANGL)=375.532 | | E(IMPR)=62.807 E(VDW )=18.177 E(CDIH)=24.372 E(NOE )=14.095 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1605.398 E(kin)=780.715 temperature=973.665 | | Etotal =824.683 grad(E)=68.929 E(BOND)=306.177 E(ANGL)=374.663 | | E(IMPR)=76.785 E(VDW )=18.561 E(CDIH)=25.903 E(NOE )=22.594 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1593.788 E(kin)=797.513 temperature=994.614 | | Etotal =796.276 grad(E)=65.116 E(BOND)=252.570 E(ANGL)=398.953 | | E(IMPR)=80.234 E(VDW )=17.532 E(CDIH)=33.747 E(NOE )=13.239 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1596.117 E(kin)=775.114 temperature=966.680 | | Etotal =821.002 grad(E)=68.530 E(BOND)=281.995 E(ANGL)=363.843 | | E(IMPR)=109.847 E(VDW )=15.825 E(CDIH)=30.574 E(NOE )=18.918 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1614.717 E(kin)=751.857 temperature=937.674 | | Etotal =862.860 grad(E)=68.900 E(BOND)=306.033 E(ANGL)=415.166 | | E(IMPR)=81.640 E(VDW )=15.897 E(CDIH)=27.870 E(NOE )=16.255 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1608.025 E(kin)=780.487 temperature=973.380 | | Etotal =827.538 grad(E)=69.696 E(BOND)=294.589 E(ANGL)=390.494 | | E(IMPR)=81.428 E(VDW )=16.743 E(CDIH)=34.523 E(NOE )=9.762 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1630.203 E(kin)=805.876 temperature=1005.045 | | Etotal =824.327 grad(E)=68.149 E(BOND)=289.403 E(ANGL)=371.674 | | E(IMPR)=92.182 E(VDW )=17.573 E(CDIH)=40.812 E(NOE )=12.684 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1648.191 E(kin)=762.079 temperature=950.423 | | Etotal =886.112 grad(E)=70.453 E(BOND)=308.305 E(ANGL)=426.376 | | E(IMPR)=76.314 E(VDW )=18.438 E(CDIH)=48.000 E(NOE )=8.679 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1648.618 E(kin)=850.170 temperature=1060.286 | | Etotal =798.448 grad(E)=64.614 E(BOND)=298.538 E(ANGL)=334.551 | | E(IMPR)=87.631 E(VDW )=16.788 E(CDIH)=48.242 E(NOE )=12.697 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1641.433 E(kin)=763.840 temperature=952.619 | | Etotal =877.593 grad(E)=69.269 E(BOND)=305.684 E(ANGL)=400.540 | | E(IMPR)=93.217 E(VDW )=15.309 E(CDIH)=44.596 E(NOE )=18.248 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1645.214 E(kin)=832.259 temperature=1037.947 | | Etotal =812.955 grad(E)=68.955 E(BOND)=315.498 E(ANGL)=342.720 | | E(IMPR)=77.410 E(VDW )=16.477 E(CDIH)=43.586 E(NOE )=17.264 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1633.556 E(kin)=821.242 temperature=1024.208 | | Etotal =812.313 grad(E)=67.745 E(BOND)=296.416 E(ANGL)=383.409 | | E(IMPR)=72.779 E(VDW )=17.321 E(CDIH)=30.893 E(NOE )=11.496 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1636.050 E(kin)=870.719 temperature=1085.913 | | Etotal =765.331 grad(E)=66.265 E(BOND)=277.197 E(ANGL)=346.517 | | E(IMPR)=72.390 E(VDW )=16.623 E(CDIH)=37.869 E(NOE )=14.735 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1630.889 E(kin)=791.220 temperature=986.765 | | Etotal =839.670 grad(E)=68.149 E(BOND)=281.694 E(ANGL)=394.716 | | E(IMPR)=77.503 E(VDW )=15.913 E(CDIH)=39.438 E(NOE )=30.406 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1647.296 E(kin)=772.418 temperature=963.317 | | Etotal =874.878 grad(E)=72.052 E(BOND)=319.916 E(ANGL)=389.562 | | E(IMPR)=83.657 E(VDW )=15.953 E(CDIH)=39.048 E(NOE )=26.742 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1631.783 E(kin)=791.906 temperature=987.621 | | Etotal =839.877 grad(E)=69.093 E(BOND)=263.630 E(ANGL)=429.183 | | E(IMPR)=82.275 E(VDW )=16.325 E(CDIH)=37.148 E(NOE )=11.317 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1624.654 E(kin)=807.843 temperature=1007.497 | | Etotal =816.811 grad(E)=68.196 E(BOND)=282.464 E(ANGL)=394.183 | | E(IMPR)=68.280 E(VDW )=15.676 E(CDIH)=43.165 E(NOE )=13.042 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1620.095 E(kin)=781.145 temperature=974.201 | | Etotal =838.950 grad(E)=68.907 E(BOND)=314.449 E(ANGL)=383.407 | | E(IMPR)=74.153 E(VDW )=15.045 E(CDIH)=37.260 E(NOE )=14.636 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1608.420 E(kin)=773.639 temperature=964.840 | | Etotal =834.781 grad(E)=69.760 E(BOND)=323.615 E(ANGL)=366.319 | | E(IMPR)=91.679 E(VDW )=14.431 E(CDIH)=24.762 E(NOE )=13.976 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2699.456 E(kin)=792.572 temperature=988.452 | | Etotal =1906.884 grad(E)=145.902 E(BOND)=303.325 E(ANGL)=937.605 | | E(IMPR)=597.408 E(VDW )=14.674 E(CDIH)=30.849 E(NOE )=23.022 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1808.744 E(kin)=804.244 temperature=1003.009 | | Etotal =1004.500 grad(E)=106.865 E(BOND)=292.457 E(ANGL)=414.064 | | E(IMPR)=223.728 E(VDW )=15.241 E(CDIH)=36.888 E(NOE )=22.122 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1738.988 E(kin)=851.022 temperature=1061.347 | | Etotal =887.966 grad(E)=103.573 E(BOND)=231.011 E(ANGL)=416.285 | | E(IMPR)=175.133 E(VDW )=15.481 E(CDIH)=30.231 E(NOE )=19.826 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1733.861 E(kin)=823.067 temperature=1026.484 | | Etotal =910.794 grad(E)=100.465 E(BOND)=312.754 E(ANGL)=399.681 | | E(IMPR)=134.132 E(VDW )=14.902 E(CDIH)=31.356 E(NOE )=17.969 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1718.083 E(kin)=804.312 temperature=1003.093 | | Etotal =913.771 grad(E)=95.412 E(BOND)=307.162 E(ANGL)=416.096 | | E(IMPR)=122.717 E(VDW )=15.238 E(CDIH)=34.882 E(NOE )=17.675 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1717.551 E(kin)=785.960 temperature=980.205 | | Etotal =931.592 grad(E)=98.110 E(BOND)=259.377 E(ANGL)=445.082 | | E(IMPR)=162.278 E(VDW )=16.188 E(CDIH)=32.297 E(NOE )=16.370 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1742.903 E(kin)=799.907 temperature=997.600 | | Etotal =942.995 grad(E)=101.005 E(BOND)=341.348 E(ANGL)=420.656 | | E(IMPR)=103.576 E(VDW )=17.934 E(CDIH)=38.253 E(NOE )=21.229 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1762.358 E(kin)=784.966 temperature=978.967 | | Etotal =977.391 grad(E)=103.056 E(BOND)=308.986 E(ANGL)=448.827 | | E(IMPR)=143.836 E(VDW )=19.982 E(CDIH)=36.309 E(NOE )=19.451 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1744.035 E(kin)=821.024 temperature=1023.935 | | Etotal =923.011 grad(E)=95.037 E(BOND)=280.473 E(ANGL)=437.008 | | E(IMPR)=133.020 E(VDW )=22.488 E(CDIH)=32.025 E(NOE )=17.998 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1726.070 E(kin)=819.960 temperature=1022.609 | | Etotal =906.110 grad(E)=97.143 E(BOND)=254.122 E(ANGL)=443.201 | | E(IMPR)=134.147 E(VDW )=23.552 E(CDIH)=32.620 E(NOE )=18.469 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1735.002 E(kin)=820.648 temperature=1023.466 | | Etotal =914.354 grad(E)=96.926 E(BOND)=314.215 E(ANGL)=389.830 | | E(IMPR)=133.290 E(VDW )=23.291 E(CDIH)=25.475 E(NOE )=28.254 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1753.265 E(kin)=752.247 temperature=938.161 | | Etotal =1001.018 grad(E)=101.632 E(BOND)=274.853 E(ANGL)=500.177 | | E(IMPR)=153.862 E(VDW )=23.341 E(CDIH)=29.955 E(NOE )=18.830 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1734.963 E(kin)=804.415 temperature=1003.223 | | Etotal =930.548 grad(E)=97.783 E(BOND)=289.663 E(ANGL)=438.672 | | E(IMPR)=126.248 E(VDW )=23.639 E(CDIH)=24.234 E(NOE )=28.092 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1733.834 E(kin)=811.886 temperature=1012.539 | | Etotal =921.948 grad(E)=99.636 E(BOND)=293.812 E(ANGL)=417.729 | | E(IMPR)=142.326 E(VDW )=22.732 E(CDIH)=24.221 E(NOE )=21.129 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1745.404 E(kin)=829.303 temperature=1034.261 | | Etotal =916.101 grad(E)=101.810 E(BOND)=307.163 E(ANGL)=395.308 | | E(IMPR)=132.099 E(VDW )=23.148 E(CDIH)=24.727 E(NOE )=33.656 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1746.407 E(kin)=825.077 temperature=1028.990 | | Etotal =921.330 grad(E)=99.859 E(BOND)=316.852 E(ANGL)=388.069 | | E(IMPR)=151.552 E(VDW )=22.855 E(CDIH)=23.584 E(NOE )=18.419 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1721.254 E(kin)=785.607 temperature=979.766 | | Etotal =935.647 grad(E)=98.086 E(BOND)=286.411 E(ANGL)=465.209 | | E(IMPR)=101.296 E(VDW )=24.105 E(CDIH)=28.772 E(NOE )=29.854 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1733.027 E(kin)=795.426 temperature=992.011 | | Etotal =937.602 grad(E)=100.815 E(BOND)=299.893 E(ANGL)=420.189 | | E(IMPR)=141.783 E(VDW )=25.117 E(CDIH)=33.153 E(NOE )=17.466 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1759.774 E(kin)=814.239 temperature=1015.474 | | Etotal =945.535 grad(E)=103.116 E(BOND)=306.851 E(ANGL)=419.941 | | E(IMPR)=145.810 E(VDW )=26.465 E(CDIH)=30.126 E(NOE )=16.341 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1750.178 E(kin)=780.261 temperature=973.098 | | Etotal =969.917 grad(E)=102.370 E(BOND)=351.619 E(ANGL)=410.638 | | E(IMPR)=123.347 E(VDW )=26.255 E(CDIH)=26.366 E(NOE )=31.692 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1738.271 E(kin)=852.064 temperature=1062.647 | | Etotal =886.207 grad(E)=93.638 E(BOND)=289.022 E(ANGL)=399.066 | | E(IMPR)=121.789 E(VDW )=24.637 E(CDIH)=28.886 E(NOE )=22.807 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1750.717 E(kin)=787.610 temperature=982.264 | | Etotal =963.107 grad(E)=103.770 E(BOND)=300.242 E(ANGL)=467.530 | | E(IMPR)=124.265 E(VDW )=24.270 E(CDIH)=29.398 E(NOE )=17.401 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1726.409 E(kin)=787.377 temperature=981.974 | | Etotal =939.032 grad(E)=99.422 E(BOND)=309.254 E(ANGL)=436.310 | | E(IMPR)=125.266 E(VDW )=21.816 E(CDIH)=28.780 E(NOE )=17.606 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1735.619 E(kin)=796.380 temperature=993.200 | | Etotal =939.240 grad(E)=99.781 E(BOND)=274.156 E(ANGL)=452.198 | | E(IMPR)=137.124 E(VDW )=20.339 E(CDIH)=31.660 E(NOE )=23.763 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1726.737 E(kin)=817.399 temperature=1019.415 | | Etotal =909.338 grad(E)=101.947 E(BOND)=284.419 E(ANGL)=432.435 | | E(IMPR)=130.685 E(VDW )=19.506 E(CDIH)=25.021 E(NOE )=17.271 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1699.533 E(kin)=801.143 temperature=999.141 | | Etotal =898.391 grad(E)=99.800 E(BOND)=262.650 E(ANGL)=440.266 | | E(IMPR)=135.504 E(VDW )=18.835 E(CDIH)=23.524 E(NOE )=17.612 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1701.309 E(kin)=811.773 temperature=1012.398 | | Etotal =889.536 grad(E)=97.956 E(BOND)=297.644 E(ANGL)=428.826 | | E(IMPR)=100.410 E(VDW )=17.518 E(CDIH)=27.945 E(NOE )=17.194 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1728.545 E(kin)=829.385 temperature=1034.363 | | Etotal =899.160 grad(E)=102.670 E(BOND)=319.494 E(ANGL)=394.531 | | E(IMPR)=124.945 E(VDW )=16.726 E(CDIH)=26.264 E(NOE )=17.201 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1701.887 E(kin)=807.372 temperature=1006.909 | | Etotal =894.515 grad(E)=93.687 E(BOND)=266.104 E(ANGL)=457.242 | | E(IMPR)=104.650 E(VDW )=16.505 E(CDIH)=32.395 E(NOE )=17.619 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1701.149 E(kin)=831.070 temperature=1036.464 | | Etotal =870.079 grad(E)=94.634 E(BOND)=269.897 E(ANGL)=441.794 | | E(IMPR)=98.178 E(VDW )=15.174 E(CDIH)=30.064 E(NOE )=14.971 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1723.621 E(kin)=754.646 temperature=941.152 | | Etotal =968.976 grad(E)=104.899 E(BOND)=334.658 E(ANGL)=449.057 | | E(IMPR)=120.359 E(VDW )=16.558 E(CDIH)=28.557 E(NOE )=19.787 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1740.783 E(kin)=776.609 temperature=968.544 | | Etotal =964.175 grad(E)=102.552 E(BOND)=346.167 E(ANGL)=446.538 | | E(IMPR)=106.222 E(VDW )=16.891 E(CDIH)=30.106 E(NOE )=18.250 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1719.610 E(kin)=847.160 temperature=1056.531 | | Etotal =872.450 grad(E)=100.859 E(BOND)=294.478 E(ANGL)=405.448 | | E(IMPR)=108.193 E(VDW )=18.265 E(CDIH)=29.923 E(NOE )=16.142 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1746.253 E(kin)=759.208 temperature=946.842 | | Etotal =987.046 grad(E)=107.450 E(BOND)=306.424 E(ANGL)=473.084 | | E(IMPR)=142.623 E(VDW )=18.254 E(CDIH)=32.951 E(NOE )=13.709 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1727.991 E(kin)=822.410 temperature=1025.664 | | Etotal =905.581 grad(E)=103.592 E(BOND)=242.284 E(ANGL)=472.665 | | E(IMPR)=117.139 E(VDW )=17.847 E(CDIH)=33.149 E(NOE )=22.497 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1730.889 E(kin)=777.720 temperature=969.929 | | Etotal =953.169 grad(E)=105.473 E(BOND)=307.396 E(ANGL)=436.070 | | E(IMPR)=140.707 E(VDW )=16.977 E(CDIH)=27.726 E(NOE )=24.293 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1718.576 E(kin)=775.120 temperature=966.687 | | Etotal =943.456 grad(E)=102.894 E(BOND)=272.656 E(ANGL)=480.984 | | E(IMPR)=126.673 E(VDW )=17.088 E(CDIH)=26.736 E(NOE )=19.319 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1737.333 E(kin)=852.506 temperature=1063.198 | | Etotal =884.827 grad(E)=103.238 E(BOND)=277.620 E(ANGL)=416.504 | | E(IMPR)=113.735 E(VDW )=17.916 E(CDIH)=34.328 E(NOE )=24.725 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1736.619 E(kin)=743.803 temperature=927.631 | | Etotal =992.815 grad(E)=104.938 E(BOND)=337.431 E(ANGL)=457.737 | | E(IMPR)=113.368 E(VDW )=19.240 E(CDIH)=36.232 E(NOE )=28.808 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1735.573 E(kin)=798.619 temperature=995.994 | | Etotal =936.954 grad(E)=96.375 E(BOND)=305.567 E(ANGL)=434.815 | | E(IMPR)=113.935 E(VDW )=19.194 E(CDIH)=36.006 E(NOE )=27.436 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1755.352 E(kin)=810.230 temperature=1010.474 | | Etotal =945.122 grad(E)=100.472 E(BOND)=318.249 E(ANGL)=424.839 | | E(IMPR)=120.532 E(VDW )=19.242 E(CDIH)=35.869 E(NOE )=26.390 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1742.657 E(kin)=834.447 temperature=1040.677 | | Etotal =908.210 grad(E)=100.321 E(BOND)=275.190 E(ANGL)=466.944 | | E(IMPR)=90.851 E(VDW )=20.057 E(CDIH)=37.492 E(NOE )=17.676 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1747.151 E(kin)=795.906 temperature=992.610 | | Etotal =951.245 grad(E)=107.686 E(BOND)=287.883 E(ANGL)=435.530 | | E(IMPR)=146.182 E(VDW )=21.002 E(CDIH)=34.160 E(NOE )=26.488 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1728.101 E(kin)=798.462 temperature=995.798 | | Etotal =929.639 grad(E)=100.694 E(BOND)=294.216 E(ANGL)=431.157 | | E(IMPR)=123.665 E(VDW )=20.782 E(CDIH)=32.816 E(NOE )=27.003 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1738.560 E(kin)=820.781 temperature=1023.633 | | Etotal =917.779 grad(E)=105.000 E(BOND)=257.322 E(ANGL)=455.563 | | E(IMPR)=129.180 E(VDW )=20.605 E(CDIH)=31.965 E(NOE )=23.143 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1713.101 E(kin)=797.843 temperature=995.025 | | Etotal =915.258 grad(E)=102.358 E(BOND)=287.902 E(ANGL)=432.189 | | E(IMPR)=120.541 E(VDW )=19.788 E(CDIH)=32.689 E(NOE )=22.148 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1723.094 E(kin)=810.230 temperature=1010.474 | | Etotal =912.864 grad(E)=104.251 E(BOND)=284.447 E(ANGL)=442.131 | | E(IMPR)=118.719 E(VDW )=19.181 E(CDIH)=34.139 E(NOE )=14.249 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1758.543 E(kin)=765.039 temperature=954.115 | | Etotal =993.504 grad(E)=108.529 E(BOND)=353.298 E(ANGL)=467.118 | | E(IMPR)=104.092 E(VDW )=18.311 E(CDIH)=29.458 E(NOE )=21.227 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1716.167 E(kin)=816.781 temperature=1018.644 | | Etotal =899.386 grad(E)=103.593 E(BOND)=320.727 E(ANGL)=372.564 | | E(IMPR)=141.491 E(VDW )=17.456 E(CDIH)=29.890 E(NOE )=17.258 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1729.127 E(kin)=791.305 temperature=986.871 | | Etotal =937.823 grad(E)=102.512 E(BOND)=289.329 E(ANGL)=452.684 | | E(IMPR)=133.154 E(VDW )=16.776 E(CDIH)=24.649 E(NOE )=21.230 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1727.364 E(kin)=833.619 temperature=1039.644 | | Etotal =893.745 grad(E)=103.447 E(BOND)=266.261 E(ANGL)=398.069 | | E(IMPR)=159.235 E(VDW )=16.565 E(CDIH)=27.627 E(NOE )=25.989 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1716.339 E(kin)=798.047 temperature=995.280 | | Etotal =918.292 grad(E)=98.932 E(BOND)=284.799 E(ANGL)=444.657 | | E(IMPR)=112.454 E(VDW )=17.391 E(CDIH)=30.494 E(NOE )=28.497 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1741.505 E(kin)=811.102 temperature=1011.561 | | Etotal =930.403 grad(E)=104.797 E(BOND)=324.343 E(ANGL)=427.862 | | E(IMPR)=110.001 E(VDW )=17.720 E(CDIH)=30.837 E(NOE )=19.640 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1724.103 E(kin)=764.759 temperature=953.766 | | Etotal =959.344 grad(E)=104.651 E(BOND)=329.608 E(ANGL)=444.128 | | E(IMPR)=127.613 E(VDW )=16.467 E(CDIH)=28.481 E(NOE )=13.046 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1736.238 E(kin)=808.860 temperature=1008.766 | | Etotal =927.377 grad(E)=104.750 E(BOND)=273.976 E(ANGL)=460.552 | | E(IMPR)=128.261 E(VDW )=17.070 E(CDIH)=30.530 E(NOE )=16.990 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1728.991 E(kin)=816.849 temperature=1018.729 | | Etotal =912.142 grad(E)=99.476 E(BOND)=325.816 E(ANGL)=416.109 | | E(IMPR)=110.035 E(VDW )=16.674 E(CDIH)=36.856 E(NOE )=6.653 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1717.508 E(kin)=799.699 temperature=997.340 | | Etotal =917.810 grad(E)=100.437 E(BOND)=312.816 E(ANGL)=431.420 | | E(IMPR)=107.441 E(VDW )=16.390 E(CDIH)=36.176 E(NOE )=13.566 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1730.282 E(kin)=784.596 temperature=978.505 | | Etotal =945.686 grad(E)=102.909 E(BOND)=311.332 E(ANGL)=464.642 | | E(IMPR)=106.263 E(VDW )=15.238 E(CDIH)=31.275 E(NOE )=16.936 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1735.112 E(kin)=816.922 temperature=1018.821 | | Etotal =918.189 grad(E)=103.645 E(BOND)=323.049 E(ANGL)=379.297 | | E(IMPR)=149.199 E(VDW )=15.670 E(CDIH)=33.810 E(NOE )=17.164 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1722.824 E(kin)=818.451 temperature=1020.727 | | Etotal =904.373 grad(E)=98.581 E(BOND)=293.767 E(ANGL)=419.692 | | E(IMPR)=116.505 E(VDW )=15.798 E(CDIH)=35.698 E(NOE )=22.913 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1718.416 E(kin)=817.100 temperature=1019.041 | | Etotal =901.317 grad(E)=98.404 E(BOND)=313.674 E(ANGL)=403.838 | | E(IMPR)=108.715 E(VDW )=16.495 E(CDIH)=39.453 E(NOE )=19.141 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1743.752 E(kin)=763.517 temperature=952.217 | | Etotal =980.234 grad(E)=106.605 E(BOND)=355.733 E(ANGL)=432.574 | | E(IMPR)=122.494 E(VDW )=16.340 E(CDIH)=33.061 E(NOE )=20.033 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1716.838 E(kin)=814.890 temperature=1016.286 | | Etotal =901.948 grad(E)=97.088 E(BOND)=301.352 E(ANGL)=413.263 | | E(IMPR)=108.929 E(VDW )=14.668 E(CDIH)=35.728 E(NOE )=28.008 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1731.885 E(kin)=860.651 temperature=1073.357 | | Etotal =871.233 grad(E)=98.958 E(BOND)=293.408 E(ANGL)=402.616 | | E(IMPR)=114.305 E(VDW )=13.897 E(CDIH)=35.756 E(NOE )=11.252 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1716.021 E(kin)=792.184 temperature=987.968 | | Etotal =923.837 grad(E)=103.868 E(BOND)=298.024 E(ANGL)=405.019 | | E(IMPR)=163.562 E(VDW )=12.777 E(CDIH)=28.987 E(NOE )=15.468 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1722.122 E(kin)=828.794 temperature=1033.626 | | Etotal =893.328 grad(E)=102.885 E(BOND)=282.474 E(ANGL)=398.997 | | E(IMPR)=133.382 E(VDW )=14.083 E(CDIH)=36.870 E(NOE )=27.521 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1737.434 E(kin)=755.075 temperature=941.688 | | Etotal =982.359 grad(E)=105.521 E(BOND)=292.744 E(ANGL)=437.005 | | E(IMPR)=155.687 E(VDW )=13.598 E(CDIH)=44.667 E(NOE )=38.658 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1736.129 E(kin)=799.557 temperature=997.163 | | Etotal =936.572 grad(E)=101.955 E(BOND)=294.283 E(ANGL)=450.432 | | E(IMPR)=128.474 E(VDW )=13.508 E(CDIH)=34.841 E(NOE )=15.034 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1724.701 E(kin)=788.158 temperature=982.947 | | Etotal =936.542 grad(E)=100.924 E(BOND)=301.617 E(ANGL)=434.986 | | E(IMPR)=135.714 E(VDW )=13.325 E(CDIH)=32.387 E(NOE )=18.513 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1707.164 E(kin)=814.625 temperature=1015.955 | | Etotal =892.540 grad(E)=99.709 E(BOND)=309.876 E(ANGL)=399.743 | | E(IMPR)=122.720 E(VDW )=13.411 E(CDIH)=28.411 E(NOE )=18.378 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1714.675 E(kin)=799.145 temperature=996.649 | | Etotal =915.531 grad(E)=109.567 E(BOND)=274.381 E(ANGL)=420.587 | | E(IMPR)=164.297 E(VDW )=13.526 E(CDIH)=26.934 E(NOE )=15.806 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1715.537 E(kin)=774.585 temperature=966.020 | | Etotal =940.951 grad(E)=104.485 E(BOND)=309.466 E(ANGL)=439.945 | | E(IMPR)=133.572 E(VDW )=13.791 E(CDIH)=31.425 E(NOE )=12.753 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1736.783 E(kin)=812.990 temperature=1013.916 | | Etotal =923.793 grad(E)=106.209 E(BOND)=300.694 E(ANGL)=444.478 | | E(IMPR)=120.854 E(VDW )=14.068 E(CDIH)=35.005 E(NOE )=8.694 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1739.155 E(kin)=800.086 temperature=997.823 | | Etotal =939.069 grad(E)=107.559 E(BOND)=289.532 E(ANGL)=447.835 | | E(IMPR)=137.594 E(VDW )=14.844 E(CDIH)=31.410 E(NOE )=17.854 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1752.900 E(kin)=834.788 temperature=1041.102 | | Etotal =918.112 grad(E)=109.419 E(BOND)=241.369 E(ANGL)=436.070 | | E(IMPR)=172.155 E(VDW )=13.742 E(CDIH)=29.410 E(NOE )=25.366 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1719.004 E(kin)=771.160 temperature=961.748 | | Etotal =947.844 grad(E)=105.197 E(BOND)=313.344 E(ANGL)=398.197 | | E(IMPR)=166.363 E(VDW )=12.929 E(CDIH)=29.183 E(NOE )=27.828 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1715.081 E(kin)=786.087 temperature=980.364 | | Etotal =928.993 grad(E)=106.007 E(BOND)=300.444 E(ANGL)=443.147 | | E(IMPR)=120.010 E(VDW )=13.312 E(CDIH)=29.556 E(NOE )=22.524 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1728.186 E(kin)=789.933 temperature=985.161 | | Etotal =938.252 grad(E)=100.926 E(BOND)=311.776 E(ANGL)=415.156 | | E(IMPR)=129.530 E(VDW )=14.317 E(CDIH)=42.730 E(NOE )=24.744 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1739.905 E(kin)=782.955 temperature=976.458 | | Etotal =956.950 grad(E)=103.378 E(BOND)=317.064 E(ANGL)=443.007 | | E(IMPR)=118.633 E(VDW )=16.797 E(CDIH)=37.375 E(NOE )=24.073 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1739.718 E(kin)=810.451 temperature=1010.750 | | Etotal =929.266 grad(E)=103.502 E(BOND)=297.349 E(ANGL)=444.071 | | E(IMPR)=104.816 E(VDW )=18.201 E(CDIH)=36.279 E(NOE )=28.551 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1739.795 E(kin)=819.174 temperature=1021.629 | | Etotal =920.621 grad(E)=103.423 E(BOND)=269.315 E(ANGL)=431.214 | | E(IMPR)=138.393 E(VDW )=20.770 E(CDIH)=37.971 E(NOE )=22.958 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1764.318 E(kin)=789.976 temperature=985.214 | | Etotal =974.342 grad(E)=105.183 E(BOND)=326.980 E(ANGL)=434.546 | | E(IMPR)=129.905 E(VDW )=21.228 E(CDIH)=39.947 E(NOE )=21.735 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1748.866 E(kin)=836.681 temperature=1043.462 | | Etotal =912.185 grad(E)=103.248 E(BOND)=249.686 E(ANGL)=447.418 | | E(IMPR)=132.989 E(VDW )=21.316 E(CDIH)=38.681 E(NOE )=22.095 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1733.318 E(kin)=812.572 temperature=1013.395 | | Etotal =920.747 grad(E)=98.763 E(BOND)=295.296 E(ANGL)=439.299 | | E(IMPR)=115.217 E(VDW )=20.206 E(CDIH)=36.651 E(NOE )=14.077 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1727.779 E(kin)=804.905 temperature=1003.833 | | Etotal =922.873 grad(E)=100.818 E(BOND)=345.896 E(ANGL)=415.535 | | E(IMPR)=102.021 E(VDW )=20.695 E(CDIH)=25.241 E(NOE )=13.486 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1723.520 E(kin)=827.725 temperature=1032.293 | | Etotal =895.794 grad(E)=102.080 E(BOND)=293.552 E(ANGL)=434.106 | | E(IMPR)=113.801 E(VDW )=19.667 E(CDIH)=21.615 E(NOE )=13.053 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1725.389 E(kin)=847.237 temperature=1056.627 | | Etotal =878.152 grad(E)=96.314 E(BOND)=269.045 E(ANGL)=414.916 | | E(IMPR)=135.776 E(VDW )=18.434 E(CDIH)=23.679 E(NOE )=16.304 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1711.447 E(kin)=798.642 temperature=996.022 | | Etotal =912.805 grad(E)=98.493 E(BOND)=321.037 E(ANGL)=426.831 | | E(IMPR)=108.965 E(VDW )=16.658 E(CDIH)=26.286 E(NOE )=13.029 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1723.771 E(kin)=789.323 temperature=984.400 | | Etotal =934.448 grad(E)=104.092 E(BOND)=267.948 E(ANGL)=491.083 | | E(IMPR)=109.806 E(VDW )=15.870 E(CDIH)=23.818 E(NOE )=25.924 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1707.939 E(kin)=791.217 temperature=986.762 | | Etotal =916.722 grad(E)=100.764 E(BOND)=306.919 E(ANGL)=444.591 | | E(IMPR)=111.619 E(VDW )=14.868 E(CDIH)=21.106 E(NOE )=17.620 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1711.179 E(kin)=830.007 temperature=1035.138 | | Etotal =881.172 grad(E)=100.051 E(BOND)=314.734 E(ANGL)=414.329 | | E(IMPR)=90.636 E(VDW )=14.598 E(CDIH)=23.292 E(NOE )=23.582 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1728.871 E(kin)=816.070 temperature=1017.757 | | Etotal =912.801 grad(E)=102.067 E(BOND)=346.386 E(ANGL)=406.745 | | E(IMPR)=94.847 E(VDW )=14.986 E(CDIH)=22.498 E(NOE )=27.340 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1733.620 E(kin)=801.794 temperature=999.953 | | Etotal =931.825 grad(E)=103.930 E(BOND)=313.442 E(ANGL)=440.116 | | E(IMPR)=117.733 E(VDW )=16.012 E(CDIH)=27.963 E(NOE )=16.559 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1742.096 E(kin)=764.427 temperature=953.351 | | Etotal =977.669 grad(E)=104.069 E(BOND)=313.502 E(ANGL)=471.515 | | E(IMPR)=134.077 E(VDW )=16.476 E(CDIH)=24.770 E(NOE )=17.328 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1723.567 E(kin)=768.837 temperature=958.851 | | Etotal =954.730 grad(E)=104.613 E(BOND)=313.313 E(ANGL)=459.143 | | E(IMPR)=120.722 E(VDW )=17.561 E(CDIH)=20.012 E(NOE )=23.979 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1716.741 E(kin)=839.619 temperature=1047.126 | | Etotal =877.122 grad(E)=94.880 E(BOND)=289.369 E(ANGL)=419.231 | | E(IMPR)=108.022 E(VDW )=20.594 E(CDIH)=20.062 E(NOE )=19.843 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1716.645 E(kin)=877.910 temperature=1094.880 | | Etotal =838.735 grad(E)=92.224 E(BOND)=304.737 E(ANGL)=375.552 | | E(IMPR)=89.910 E(VDW )=20.321 E(CDIH)=26.577 E(NOE )=21.639 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1724.838 E(kin)=802.267 temperature=1000.542 | | Etotal =922.571 grad(E)=98.714 E(BOND)=327.165 E(ANGL)=414.663 | | E(IMPR)=108.749 E(VDW )=19.847 E(CDIH)=31.794 E(NOE )=20.353 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1721.946 E(kin)=784.292 temperature=978.126 | | Etotal =937.654 grad(E)=99.482 E(BOND)=304.257 E(ANGL)=454.573 | | E(IMPR)=111.091 E(VDW )=17.903 E(CDIH)=27.998 E(NOE )=21.832 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1738.493 E(kin)=820.794 temperature=1023.648 | | Etotal =917.700 grad(E)=103.927 E(BOND)=295.533 E(ANGL)=429.928 | | E(IMPR)=127.099 E(VDW )=15.685 E(CDIH)=30.699 E(NOE )=18.756 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1736.936 E(kin)=806.120 temperature=1005.349 | | Etotal =930.815 grad(E)=102.531 E(BOND)=293.135 E(ANGL)=437.967 | | E(IMPR)=141.460 E(VDW )=14.582 E(CDIH)=28.710 E(NOE )=14.961 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1728.224 E(kin)=767.931 temperature=957.721 | | Etotal =960.293 grad(E)=102.090 E(BOND)=381.237 E(ANGL)=391.849 | | E(IMPR)=133.033 E(VDW )=14.240 E(CDIH)=30.260 E(NOE )=9.674 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1726.345 E(kin)=818.634 temperature=1020.954 | | Etotal =907.712 grad(E)=97.865 E(BOND)=290.392 E(ANGL)=434.100 | | E(IMPR)=119.750 E(VDW )=13.722 E(CDIH)=28.928 E(NOE )=20.820 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1731.674 E(kin)=789.240 temperature=984.296 | | Etotal =942.434 grad(E)=102.730 E(BOND)=295.480 E(ANGL)=462.428 | | E(IMPR)=127.722 E(VDW )=14.433 E(CDIH)=25.136 E(NOE )=17.234 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1710.850 E(kin)=783.042 temperature=976.567 | | Etotal =927.808 grad(E)=100.079 E(BOND)=311.808 E(ANGL)=434.568 | | E(IMPR)=124.870 E(VDW )=14.576 E(CDIH)=24.747 E(NOE )=17.238 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1707.690 E(kin)=798.445 temperature=995.776 | | Etotal =909.246 grad(E)=99.386 E(BOND)=272.908 E(ANGL)=457.906 | | E(IMPR)=115.796 E(VDW )=14.037 E(CDIH)=28.794 E(NOE )=19.804 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1739.738 E(kin)=787.899 temperature=982.624 | | Etotal =951.840 grad(E)=104.535 E(BOND)=301.529 E(ANGL)=460.961 | | E(IMPR)=128.659 E(VDW )=13.458 E(CDIH)=33.527 E(NOE )=13.705 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1714.586 E(kin)=745.745 temperature=930.052 | | Etotal =968.841 grad(E)=104.568 E(BOND)=323.948 E(ANGL)=440.020 | | E(IMPR)=146.726 E(VDW )=14.010 E(CDIH)=27.196 E(NOE )=16.941 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1700.562 E(kin)=797.842 temperature=995.025 | | Etotal =902.719 grad(E)=98.289 E(BOND)=272.730 E(ANGL)=460.282 | | E(IMPR)=108.890 E(VDW )=14.426 E(CDIH)=25.990 E(NOE )=20.401 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1727.525 E(kin)=794.561 temperature=990.933 | | Etotal =932.964 grad(E)=102.811 E(BOND)=368.272 E(ANGL)=398.917 | | E(IMPR)=109.701 E(VDW )=16.595 E(CDIH)=28.986 E(NOE )=10.492 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1725.653 E(kin)=810.842 temperature=1011.237 | | Etotal =914.812 grad(E)=103.321 E(BOND)=360.249 E(ANGL)=358.966 | | E(IMPR)=131.157 E(VDW )=16.613 E(CDIH)=27.655 E(NOE )=20.170 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1737.922 E(kin)=769.393 temperature=959.544 | | Etotal =968.530 grad(E)=111.835 E(BOND)=307.967 E(ANGL)=439.137 | | E(IMPR)=161.011 E(VDW )=16.413 E(CDIH)=27.181 E(NOE )=16.820 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1725.139 E(kin)=789.222 temperature=984.274 | | Etotal =935.917 grad(E)=106.103 E(BOND)=306.116 E(ANGL)=436.924 | | E(IMPR)=131.463 E(VDW )=15.536 E(CDIH)=31.187 E(NOE )=14.690 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1701.827 E(kin)=816.257 temperature=1017.990 | | Etotal =885.570 grad(E)=98.946 E(BOND)=339.335 E(ANGL)=379.843 | | E(IMPR)=108.148 E(VDW )=13.908 E(CDIH)=26.686 E(NOE )=17.649 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1716.212 E(kin)=811.612 temperature=1012.197 | | Etotal =904.600 grad(E)=99.527 E(BOND)=328.088 E(ANGL)=428.307 | | E(IMPR)=95.082 E(VDW )=13.547 E(CDIH)=24.033 E(NOE )=15.542 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1725.959 E(kin)=771.130 temperature=961.710 | | Etotal =954.830 grad(E)=104.737 E(BOND)=312.968 E(ANGL)=461.297 | | E(IMPR)=124.338 E(VDW )=13.692 E(CDIH)=29.465 E(NOE )=13.070 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1706.185 E(kin)=821.170 temperature=1024.118 | | Etotal =885.015 grad(E)=97.826 E(BOND)=323.999 E(ANGL)=401.069 | | E(IMPR)=96.571 E(VDW )=13.504 E(CDIH)=25.615 E(NOE )=24.258 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1737.409 E(kin)=847.042 temperature=1056.384 | | Etotal =890.367 grad(E)=101.706 E(BOND)=357.898 E(ANGL)=373.873 | | E(IMPR)=96.907 E(VDW )=13.760 E(CDIH)=29.934 E(NOE )=17.995 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1714.669 E(kin)=821.554 temperature=1024.596 | | Etotal =893.115 grad(E)=98.810 E(BOND)=300.775 E(ANGL)=429.056 | | E(IMPR)=102.057 E(VDW )=14.164 E(CDIH)=26.992 E(NOE )=20.071 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1721.930 E(kin)=842.266 temperature=1050.428 | | Etotal =879.664 grad(E)=99.146 E(BOND)=264.971 E(ANGL)=414.246 | | E(IMPR)=131.174 E(VDW )=13.823 E(CDIH)=24.698 E(NOE )=30.752 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1701.449 E(kin)=801.684 temperature=999.816 | | Etotal =899.765 grad(E)=99.283 E(BOND)=303.191 E(ANGL)=427.060 | | E(IMPR)=111.735 E(VDW )=13.754 E(CDIH)=28.464 E(NOE )=15.561 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1719.652 E(kin)=776.154 temperature=967.976 | | Etotal =943.498 grad(E)=102.945 E(BOND)=371.369 E(ANGL)=406.596 | | E(IMPR)=105.584 E(VDW )=14.807 E(CDIH)=28.863 E(NOE )=16.279 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1713.757 E(kin)=842.142 temperature=1050.273 | | Etotal =871.615 grad(E)=100.496 E(BOND)=304.533 E(ANGL)=383.217 | | E(IMPR)=112.324 E(VDW )=14.570 E(CDIH)=27.271 E(NOE )=29.700 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1697.021 E(kin)=825.859 temperature=1029.966 | | Etotal =871.162 grad(E)=97.213 E(BOND)=293.565 E(ANGL)=410.372 | | E(IMPR)=108.737 E(VDW )=14.842 E(CDIH)=30.400 E(NOE )=13.245 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1705.181 E(kin)=750.782 temperature=936.334 | | Etotal =954.399 grad(E)=102.303 E(BOND)=324.399 E(ANGL)=436.959 | | E(IMPR)=128.326 E(VDW )=15.268 E(CDIH)=26.592 E(NOE )=22.855 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1754.598 E(kin)=750.082 temperature=935.461 | | Etotal =1004.515 grad(E)=106.462 E(BOND)=323.960 E(ANGL)=461.405 | | E(IMPR)=140.127 E(VDW )=15.795 E(CDIH)=30.656 E(NOE )=32.572 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1747.704 E(kin)=846.531 temperature=1055.747 | | Etotal =901.173 grad(E)=100.826 E(BOND)=318.241 E(ANGL)=422.172 | | E(IMPR)=96.038 E(VDW )=16.221 E(CDIH)=31.189 E(NOE )=17.313 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1733.210 E(kin)=750.524 temperature=936.011 | | Etotal =982.687 grad(E)=102.677 E(BOND)=329.801 E(ANGL)=459.169 | | E(IMPR)=125.524 E(VDW )=14.691 E(CDIH)=34.417 E(NOE )=19.084 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1704.128 E(kin)=775.720 temperature=967.436 | | Etotal =928.408 grad(E)=97.530 E(BOND)=330.555 E(ANGL)=401.990 | | E(IMPR)=119.096 E(VDW )=14.979 E(CDIH)=31.986 E(NOE )=29.801 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1730.356 E(kin)=820.751 temperature=1023.596 | | Etotal =909.604 grad(E)=101.263 E(BOND)=284.371 E(ANGL)=435.749 | | E(IMPR)=108.126 E(VDW )=15.712 E(CDIH)=42.643 E(NOE )=23.003 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1724.530 E(kin)=815.072 temperature=1016.513 | | Etotal =909.458 grad(E)=97.806 E(BOND)=303.840 E(ANGL)=426.622 | | E(IMPR)=104.422 E(VDW )=16.864 E(CDIH)=44.563 E(NOE )=13.147 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1751.305 E(kin)=772.318 temperature=963.192 | | Etotal =978.987 grad(E)=103.465 E(BOND)=310.367 E(ANGL)=486.974 | | E(IMPR)=101.231 E(VDW )=17.871 E(CDIH)=41.083 E(NOE )=21.461 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1732.040 E(kin)=805.057 temperature=1004.023 | | Etotal =926.983 grad(E)=100.440 E(BOND)=329.681 E(ANGL)=414.967 | | E(IMPR)=110.714 E(VDW )=17.589 E(CDIH)=36.090 E(NOE )=17.942 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1720.247 E(kin)=782.118 temperature=975.414 | | Etotal =938.130 grad(E)=100.374 E(BOND)=317.555 E(ANGL)=453.361 | | E(IMPR)=98.384 E(VDW )=19.681 E(CDIH)=32.324 E(NOE )=16.825 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2971.877 E(kin)=816.726 temperature=1018.576 | | Etotal =2155.151 grad(E)=120.016 E(BOND)=269.558 E(ANGL)=445.443 | | E(IMPR)=111.831 E(VDW )=15.332 E(CDIH)=1301.825 E(NOE )=11.163 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1492.243 E(kin)=723.932 temperature=902.848 | | Etotal =768.311 grad(E)=72.937 E(BOND)=221.374 E(ANGL)=357.893 | | E(IMPR)=76.492 E(VDW )=13.160 E(CDIH)=31.033 E(NOE )=68.359 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.950366 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1496.757 E(kin)=723.932 temperature=902.848 | | Etotal =772.824 grad(E)=72.939 E(BOND)=221.374 E(ANGL)=357.893 | | E(IMPR)=76.492 E(VDW )=17.673 E(CDIH)=31.033 E(NOE )=68.359 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1520.482 E(kin)=732.477 temperature=913.505 | | Etotal =788.005 grad(E)=75.239 E(BOND)=220.483 E(ANGL)=350.384 | | E(IMPR)=79.475 E(VDW )=22.016 E(CDIH)=77.653 E(NOE )=37.995 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01501 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1528.257 E(kin)=732.477 temperature=913.505 | | Etotal =795.781 grad(E)=75.239 E(BOND)=220.483 E(ANGL)=350.384 | | E(IMPR)=79.475 E(VDW )=29.791 E(CDIH)=77.653 E(NOE )=37.995 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1414.688 E(kin)=668.478 temperature=833.689 | | Etotal =746.210 grad(E)=77.475 E(BOND)=204.292 E(ANGL)=372.811 | | E(IMPR)=72.828 E(VDW )=17.902 E(CDIH)=40.712 E(NOE )=37.666 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980810 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1420.639 E(kin)=668.478 temperature=833.689 | | Etotal =752.161 grad(E)=77.478 E(BOND)=204.292 E(ANGL)=372.811 | | E(IMPR)=72.828 E(VDW )=23.853 E(CDIH)=40.712 E(NOE )=37.666 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1349.155 E(kin)=661.721 temperature=825.262 | | Etotal =687.433 grad(E)=75.730 E(BOND)=171.918 E(ANGL)=304.883 | | E(IMPR)=86.519 E(VDW )=13.767 E(CDIH)=77.952 E(NOE )=32.393 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03158 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1353.249 E(kin)=661.721 temperature=825.262 | | Etotal =691.528 grad(E)=75.736 E(BOND)=171.918 E(ANGL)=304.883 | | E(IMPR)=86.519 E(VDW )=17.862 E(CDIH)=77.952 E(NOE )=32.393 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1320.401 E(kin)=579.081 temperature=722.197 | | Etotal =741.320 grad(E)=80.692 E(BOND)=233.261 E(ANGL)=298.468 | | E(IMPR)=73.383 E(VDW )=37.029 E(CDIH)=30.618 E(NOE )=68.561 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962930 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1333.024 E(kin)=579.081 temperature=722.197 | | Etotal =753.943 grad(E)=80.698 E(BOND)=233.261 E(ANGL)=298.468 | | E(IMPR)=73.383 E(VDW )=49.653 E(CDIH)=30.618 E(NOE )=68.561 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1183.491 E(kin)=562.542 temperature=701.571 | | Etotal =620.949 grad(E)=69.758 E(BOND)=169.143 E(ANGL)=264.024 | | E(IMPR)=78.196 E(VDW )=29.287 E(CDIH)=34.095 E(NOE )=46.202 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00224 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1192.834 E(kin)=562.542 temperature=701.571 | | Etotal =630.292 grad(E)=69.766 E(BOND)=169.143 E(ANGL)=264.024 | | E(IMPR)=78.196 E(VDW )=38.630 E(CDIH)=34.095 E(NOE )=46.202 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1120.444 E(kin)=522.707 temperature=651.891 | | Etotal =597.737 grad(E)=70.872 E(BOND)=167.154 E(ANGL)=255.642 | | E(IMPR)=74.405 E(VDW )=31.967 E(CDIH)=24.033 E(NOE )=44.536 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00291 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1129.989 E(kin)=522.707 temperature=651.891 | | Etotal =607.282 grad(E)=70.878 E(BOND)=167.154 E(ANGL)=255.642 | | E(IMPR)=74.405 E(VDW )=41.512 E(CDIH)=24.033 E(NOE )=44.536 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1078.832 E(kin)=469.303 temperature=585.289 | | Etotal =609.529 grad(E)=69.767 E(BOND)=186.217 E(ANGL)=257.405 | | E(IMPR)=57.908 E(VDW )=40.819 E(CDIH)=35.324 E(NOE )=31.856 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975482 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1090.642 E(kin)=469.303 temperature=585.289 | | Etotal =621.339 grad(E)=69.761 E(BOND)=186.217 E(ANGL)=257.405 | | E(IMPR)=57.908 E(VDW )=52.629 E(CDIH)=35.324 E(NOE )=31.856 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=986.347 E(kin)=457.941 temperature=571.118 | | Etotal =528.406 grad(E)=64.998 E(BOND)=149.158 E(ANGL)=210.095 | | E(IMPR)=49.124 E(VDW )=35.507 E(CDIH)=14.232 E(NOE )=70.290 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03840 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=995.662 E(kin)=457.941 temperature=571.118 | | Etotal =537.722 grad(E)=64.998 E(BOND)=149.158 E(ANGL)=210.095 | | E(IMPR)=49.124 E(VDW )=44.823 E(CDIH)=14.232 E(NOE )=70.290 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=910.405 E(kin)=424.698 temperature=529.660 | | Etotal =485.707 grad(E)=61.873 E(BOND)=117.053 E(ANGL)=204.139 | | E(IMPR)=48.230 E(VDW )=36.446 E(CDIH)=14.445 E(NOE )=65.394 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05932 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=920.236 E(kin)=424.698 temperature=529.660 | | Etotal =495.538 grad(E)=61.875 E(BOND)=117.053 E(ANGL)=204.139 | | E(IMPR)=48.230 E(VDW )=46.277 E(CDIH)=14.445 E(NOE )=65.394 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=824.983 E(kin)=364.352 temperature=454.400 | | Etotal =460.631 grad(E)=60.275 E(BOND)=122.730 E(ANGL)=202.393 | | E(IMPR)=41.339 E(VDW )=32.347 E(CDIH)=20.275 E(NOE )=41.548 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00978 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=832.399 E(kin)=364.352 temperature=454.400 | | Etotal =468.047 grad(E)=60.270 E(BOND)=122.730 E(ANGL)=202.393 | | E(IMPR)=41.339 E(VDW )=39.763 E(CDIH)=20.275 E(NOE )=41.548 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=759.044 E(kin)=307.349 temperature=383.309 | | Etotal =451.694 grad(E)=59.546 E(BOND)=115.471 E(ANGL)=189.954 | | E(IMPR)=41.408 E(VDW )=27.141 E(CDIH)=23.378 E(NOE )=54.342 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958273 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=764.064 E(kin)=307.349 temperature=383.309 | | Etotal =456.715 grad(E)=59.569 E(BOND)=115.471 E(ANGL)=189.954 | | E(IMPR)=41.408 E(VDW )=32.162 E(CDIH)=23.378 E(NOE )=54.342 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=675.669 E(kin)=277.440 temperature=346.008 | | Etotal =398.228 grad(E)=55.699 E(BOND)=95.962 E(ANGL)=169.360 | | E(IMPR)=43.948 E(VDW )=25.432 E(CDIH)=20.178 E(NOE )=43.347 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988596 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=679.454 E(kin)=277.440 temperature=346.008 | | Etotal =402.013 grad(E)=55.704 E(BOND)=95.962 E(ANGL)=169.360 | | E(IMPR)=43.948 E(VDW )=29.217 E(CDIH)=20.178 E(NOE )=43.347 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=607.938 E(kin)=250.863 temperature=312.862 | | Etotal =357.076 grad(E)=53.058 E(BOND)=94.905 E(ANGL)=138.026 | | E(IMPR)=34.636 E(VDW )=18.754 E(CDIH)=15.054 E(NOE )=55.701 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04287 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=609.345 E(kin)=250.863 temperature=312.862 | | Etotal =358.482 grad(E)=53.078 E(BOND)=94.905 E(ANGL)=138.026 | | E(IMPR)=34.636 E(VDW )=20.160 E(CDIH)=15.054 E(NOE )=55.701 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=518.136 E(kin)=193.477 temperature=241.293 | | Etotal =324.660 grad(E)=49.285 E(BOND)=77.229 E(ANGL)=122.554 | | E(IMPR)=29.471 E(VDW )=27.560 E(CDIH)=18.493 E(NOE )=49.353 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965173 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=521.122 E(kin)=193.477 temperature=241.293 | | Etotal =327.645 grad(E)=49.332 E(BOND)=77.229 E(ANGL)=122.554 | | E(IMPR)=29.471 E(VDW )=30.545 E(CDIH)=18.493 E(NOE )=49.353 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=422.889 E(kin)=159.908 temperature=199.429 | | Etotal =262.981 grad(E)=41.864 E(BOND)=55.529 E(ANGL)=97.726 | | E(IMPR)=24.575 E(VDW )=9.724 E(CDIH)=13.063 E(NOE )=62.364 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997143 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=421.682 E(kin)=159.908 temperature=199.429 | | Etotal =261.774 grad(E)=41.878 E(BOND)=55.529 E(ANGL)=97.726 | | E(IMPR)=24.575 E(VDW )=8.516 E(CDIH)=13.063 E(NOE )=62.364 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=345.111 E(kin)=121.469 temperature=151.490 | | Etotal =223.641 grad(E)=38.406 E(BOND)=46.536 E(ANGL)=74.893 | | E(IMPR)=17.255 E(VDW )=7.667 E(CDIH)=10.759 E(NOE )=66.531 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00993 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=343.608 E(kin)=121.469 temperature=151.490 | | Etotal =222.139 grad(E)=38.406 E(BOND)=46.536 E(ANGL)=74.893 | | E(IMPR)=17.255 E(VDW )=6.164 E(CDIH)=10.759 E(NOE )=66.531 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.495 E(kin)=80.624 temperature=100.549 | | Etotal =179.872 grad(E)=32.676 E(BOND)=34.203 E(ANGL)=59.806 | | E(IMPR)=14.177 E(VDW )=6.070 E(CDIH)=12.428 E(NOE )=53.188 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00549 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =131.770 grad(E)=3.434 E(BOND)=6.226 E(ANGL)=24.871 | | E(IMPR)=4.520 E(VDW )=31.256 E(CDIH)=12.163 E(NOE )=52.734 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =125.361 grad(E)=1.699 E(BOND)=4.869 E(ANGL)=22.658 | | E(IMPR)=3.855 E(VDW )=27.565 E(CDIH)=11.887 E(NOE )=54.526 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =123.169 grad(E)=1.237 E(BOND)=4.653 E(ANGL)=23.398 | | E(IMPR)=3.543 E(VDW )=25.416 E(CDIH)=11.560 E(NOE )=54.598 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =121.872 grad(E)=1.164 E(BOND)=4.418 E(ANGL)=23.153 | | E(IMPR)=3.167 E(VDW )=24.335 E(CDIH)=11.684 E(NOE )=55.114 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =120.602 grad(E)=1.286 E(BOND)=4.109 E(ANGL)=22.457 | | E(IMPR)=3.164 E(VDW )=24.070 E(CDIH)=12.191 E(NOE )=54.611 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =119.272 grad(E)=1.279 E(BOND)=4.460 E(ANGL)=22.004 | | E(IMPR)=2.909 E(VDW )=22.962 E(CDIH)=12.096 E(NOE )=54.841 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =118.126 grad(E)=1.319 E(BOND)=4.364 E(ANGL)=21.521 | | E(IMPR)=3.027 E(VDW )=22.001 E(CDIH)=12.859 E(NOE )=54.354 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =117.180 grad(E)=1.147 E(BOND)=4.426 E(ANGL)=21.101 | | E(IMPR)=3.157 E(VDW )=21.316 E(CDIH)=13.399 E(NOE )=53.781 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =116.463 grad(E)=1.051 E(BOND)=4.312 E(ANGL)=20.710 | | E(IMPR)=3.119 E(VDW )=20.670 E(CDIH)=13.376 E(NOE )=54.276 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =115.419 grad(E)=1.027 E(BOND)=4.158 E(ANGL)=20.625 | | E(IMPR)=3.021 E(VDW )=20.122 E(CDIH)=13.361 E(NOE )=54.132 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =114.499 grad(E)=0.949 E(BOND)=4.015 E(ANGL)=20.842 | | E(IMPR)=3.228 E(VDW )=19.394 E(CDIH)=12.769 E(NOE )=54.251 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =113.986 grad(E)=0.693 E(BOND)=3.985 E(ANGL)=21.077 | | E(IMPR)=3.127 E(VDW )=19.300 E(CDIH)=11.849 E(NOE )=54.648 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0001 ----------------------- | Etotal =113.646 grad(E)=0.598 E(BOND)=3.882 E(ANGL)=21.098 | | E(IMPR)=3.113 E(VDW )=19.318 E(CDIH)=11.544 E(NOE )=54.691 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =113.301 grad(E)=0.650 E(BOND)=3.910 E(ANGL)=20.973 | | E(IMPR)=3.127 E(VDW )=18.762 E(CDIH)=11.869 E(NOE )=54.660 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =112.930 grad(E)=0.856 E(BOND)=3.773 E(ANGL)=20.499 | | E(IMPR)=3.136 E(VDW )=18.555 E(CDIH)=12.090 E(NOE )=54.877 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =112.521 grad(E)=0.526 E(BOND)=3.770 E(ANGL)=20.398 | | E(IMPR)=3.091 E(VDW )=18.482 E(CDIH)=12.081 E(NOE )=54.699 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =112.159 grad(E)=0.666 E(BOND)=3.900 E(ANGL)=20.668 | | E(IMPR)=3.067 E(VDW )=18.294 E(CDIH)=11.929 E(NOE )=54.302 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =111.823 grad(E)=0.468 E(BOND)=3.856 E(ANGL)=20.745 | | E(IMPR)=3.084 E(VDW )=17.940 E(CDIH)=11.679 E(NOE )=54.519 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =111.650 grad(E)=0.457 E(BOND)=3.765 E(ANGL)=20.779 | | E(IMPR)=3.025 E(VDW )=17.662 E(CDIH)=11.734 E(NOE )=54.684 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.447 grad(E)=0.478 E(BOND)=3.699 E(ANGL)=20.812 | | E(IMPR)=3.050 E(VDW )=17.537 E(CDIH)=12.003 E(NOE )=54.346 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =111.266 grad(E)=0.457 E(BOND)=3.694 E(ANGL)=20.604 | | E(IMPR)=3.002 E(VDW )=17.334 E(CDIH)=12.102 E(NOE )=54.532 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =111.102 grad(E)=0.312 E(BOND)=3.750 E(ANGL)=20.359 | | E(IMPR)=3.046 E(VDW )=17.321 E(CDIH)=12.101 E(NOE )=54.524 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0001 ----------------------- | Etotal =110.958 grad(E)=0.345 E(BOND)=3.772 E(ANGL)=20.228 | | E(IMPR)=3.058 E(VDW )=17.188 E(CDIH)=12.363 E(NOE )=54.349 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.845 grad(E)=0.282 E(BOND)=3.651 E(ANGL)=20.246 | | E(IMPR)=3.093 E(VDW )=17.196 E(CDIH)=12.622 E(NOE )=54.036 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =110.774 grad(E)=0.295 E(BOND)=3.765 E(ANGL)=20.242 | | E(IMPR)=3.048 E(VDW )=17.258 E(CDIH)=12.644 E(NOE )=53.818 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.698 grad(E)=0.359 E(BOND)=3.777 E(ANGL)=20.326 | | E(IMPR)=3.077 E(VDW )=17.044 E(CDIH)=12.597 E(NOE )=53.877 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =110.644 grad(E)=0.262 E(BOND)=3.763 E(ANGL)=20.260 | | E(IMPR)=3.009 E(VDW )=16.970 E(CDIH)=12.603 E(NOE )=54.040 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.557 grad(E)=0.271 E(BOND)=3.766 E(ANGL)=19.896 | | E(IMPR)=3.036 E(VDW )=17.100 E(CDIH)=12.696 E(NOE )=54.063 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.426 grad(E)=0.424 E(BOND)=3.725 E(ANGL)=19.656 | | E(IMPR)=2.971 E(VDW )=17.217 E(CDIH)=12.748 E(NOE )=54.109 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =110.215 grad(E)=0.502 E(BOND)=3.590 E(ANGL)=19.623 | | E(IMPR)=2.963 E(VDW )=17.021 E(CDIH)=12.237 E(NOE )=54.781 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.012 grad(E)=0.471 E(BOND)=3.717 E(ANGL)=19.877 | | E(IMPR)=2.964 E(VDW )=16.605 E(CDIH)=11.966 E(NOE )=54.883 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =109.786 grad(E)=0.381 E(BOND)=3.715 E(ANGL)=19.681 | | E(IMPR)=3.032 E(VDW )=16.476 E(CDIH)=11.957 E(NOE )=54.924 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =109.654 grad(E)=0.392 E(BOND)=3.652 E(ANGL)=19.693 | | E(IMPR)=3.020 E(VDW )=16.391 E(CDIH)=12.064 E(NOE )=54.833 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =109.502 grad(E)=0.305 E(BOND)=3.693 E(ANGL)=19.894 | | E(IMPR)=3.019 E(VDW )=16.198 E(CDIH)=12.122 E(NOE )=54.575 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.327 grad(E)=0.412 E(BOND)=3.831 E(ANGL)=20.120 | | E(IMPR)=3.008 E(VDW )=15.870 E(CDIH)=12.207 E(NOE )=54.291 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.168 grad(E)=0.336 E(BOND)=3.715 E(ANGL)=20.013 | | E(IMPR)=3.123 E(VDW )=15.686 E(CDIH)=12.331 E(NOE )=54.300 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =109.072 grad(E)=0.354 E(BOND)=3.762 E(ANGL)=19.949 | | E(IMPR)=3.087 E(VDW )=15.623 E(CDIH)=12.513 E(NOE )=54.138 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =108.936 grad(E)=0.413 E(BOND)=3.733 E(ANGL)=19.542 | | E(IMPR)=3.140 E(VDW )=15.696 E(CDIH)=12.626 E(NOE )=54.198 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =108.817 grad(E)=0.405 E(BOND)=3.665 E(ANGL)=19.488 | | E(IMPR)=3.121 E(VDW )=15.476 E(CDIH)=12.546 E(NOE )=54.520 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =108.683 grad(E)=0.366 E(BOND)=3.620 E(ANGL)=19.584 | | E(IMPR)=3.059 E(VDW )=15.189 E(CDIH)=12.306 E(NOE )=54.926 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.058 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.058 E(NOE)= 40.424 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.815651E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.401 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.664 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.826 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.936 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.901 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.90106 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.364801E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.509 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.509151 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.375 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.374782 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_20.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_20.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 21.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.134817332E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.04690 0.40012 -0.03584 ang. mom. [amu A/ps] : 18639.22862 16162.62879 -12851.95454 kin. ener. [Kcal/mol] : 5.25837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1593.521 E(kin)=813.993 temperature=1015.167 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1973.352 E(kin)=787.227 temperature=981.786 | | Etotal =1186.124 grad(E)=65.064 E(BOND)=237.591 E(ANGL)=446.131 | | E(IMPR)=87.410 E(VDW )=10.623 E(CDIH)=122.610 E(NOE )=281.760 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1832.661 E(kin)=818.599 temperature=1020.911 | | Etotal =1014.062 grad(E)=60.472 E(BOND)=219.393 E(ANGL)=355.260 | | E(IMPR)=97.399 E(VDW )=14.526 E(CDIH)=85.028 E(NOE )=242.456 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1769.400 E(kin)=843.836 temperature=1052.386 | | Etotal =925.564 grad(E)=53.756 E(BOND)=194.025 E(ANGL)=369.503 | | E(IMPR)=77.281 E(VDW )=17.873 E(CDIH)=83.497 E(NOE )=183.384 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1742.327 E(kin)=788.701 temperature=983.624 | | Etotal =953.626 grad(E)=60.405 E(BOND)=228.668 E(ANGL)=367.131 | | E(IMPR)=63.526 E(VDW )=19.333 E(CDIH)=99.581 E(NOE )=175.387 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1728.975 E(kin)=811.136 temperature=1011.604 | | Etotal =917.839 grad(E)=58.758 E(BOND)=204.985 E(ANGL)=330.884 | | E(IMPR)=94.826 E(VDW )=19.370 E(CDIH)=89.068 E(NOE )=178.706 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1709.193 E(kin)=772.843 temperature=963.847 | | Etotal =936.351 grad(E)=57.690 E(BOND)=201.757 E(ANGL)=377.095 | | E(IMPR)=94.256 E(VDW )=22.332 E(CDIH)=86.588 E(NOE )=154.323 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1735.331 E(kin)=801.789 temperature=999.946 | | Etotal =933.543 grad(E)=58.676 E(BOND)=210.658 E(ANGL)=352.800 | | E(IMPR)=75.010 E(VDW )=21.705 E(CDIH)=95.783 E(NOE )=177.586 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1794.278 E(kin)=814.733 temperature=1016.090 | | Etotal =979.545 grad(E)=61.005 E(BOND)=220.879 E(ANGL)=355.586 | | E(IMPR)=84.298 E(VDW )=21.639 E(CDIH)=100.127 E(NOE )=197.017 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1755.116 E(kin)=820.019 temperature=1022.683 | | Etotal =935.096 grad(E)=56.051 E(BOND)=191.641 E(ANGL)=349.906 | | E(IMPR)=77.590 E(VDW )=22.975 E(CDIH)=100.228 E(NOE )=192.756 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1756.593 E(kin)=823.689 temperature=1027.259 | | Etotal =932.904 grad(E)=59.973 E(BOND)=203.579 E(ANGL)=373.147 | | E(IMPR)=74.430 E(VDW )=19.551 E(CDIH)=93.047 E(NOE )=169.149 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1731.864 E(kin)=833.608 temperature=1039.630 | | Etotal =898.255 grad(E)=57.303 E(BOND)=191.575 E(ANGL)=353.202 | | E(IMPR)=96.148 E(VDW )=18.379 E(CDIH)=96.379 E(NOE )=142.573 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1638.512 E(kin)=832.664 temperature=1038.453 | | Etotal =805.848 grad(E)=57.370 E(BOND)=204.168 E(ANGL)=335.664 | | E(IMPR)=66.725 E(VDW )=17.469 E(CDIH)=92.024 E(NOE )=89.800 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1614.852 E(kin)=799.844 temperature=997.521 | | Etotal =815.008 grad(E)=57.821 E(BOND)=210.319 E(ANGL)=352.843 | | E(IMPR)=95.396 E(VDW )=21.908 E(CDIH)=66.218 E(NOE )=68.325 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1556.470 E(kin)=813.137 temperature=1014.099 | | Etotal =743.334 grad(E)=55.719 E(BOND)=203.735 E(ANGL)=296.255 | | E(IMPR)=88.967 E(VDW )=22.721 E(CDIH)=49.863 E(NOE )=81.793 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1563.252 E(kin)=813.736 temperature=1014.846 | | Etotal =749.516 grad(E)=59.064 E(BOND)=230.685 E(ANGL)=322.185 | | E(IMPR)=77.922 E(VDW )=19.063 E(CDIH)=48.197 E(NOE )=51.463 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1545.554 E(kin)=774.984 temperature=966.517 | | Etotal =770.571 grad(E)=54.493 E(BOND)=205.735 E(ANGL)=367.370 | | E(IMPR)=87.531 E(VDW )=18.695 E(CDIH)=66.498 E(NOE )=24.742 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1539.102 E(kin)=821.623 temperature=1024.683 | | Etotal =717.479 grad(E)=54.937 E(BOND)=196.404 E(ANGL)=330.529 | | E(IMPR)=68.555 E(VDW )=19.146 E(CDIH)=77.636 E(NOE )=25.209 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1564.680 E(kin)=786.684 temperature=981.109 | | Etotal =777.996 grad(E)=58.058 E(BOND)=209.001 E(ANGL)=361.681 | | E(IMPR)=72.276 E(VDW )=17.730 E(CDIH)=77.814 E(NOE )=39.495 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1506.971 E(kin)=824.180 temperature=1027.872 | | Etotal =682.791 grad(E)=53.301 E(BOND)=190.452 E(ANGL)=298.474 | | E(IMPR)=89.154 E(VDW )=15.705 E(CDIH)=65.241 E(NOE )=23.765 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1514.775 E(kin)=794.281 temperature=990.583 | | Etotal =720.494 grad(E)=54.377 E(BOND)=203.989 E(ANGL)=306.472 | | E(IMPR)=109.011 E(VDW )=15.444 E(CDIH)=67.583 E(NOE )=17.995 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1548.427 E(kin)=788.275 temperature=983.093 | | Etotal =760.152 grad(E)=55.856 E(BOND)=201.911 E(ANGL)=343.320 | | E(IMPR)=102.530 E(VDW )=16.577 E(CDIH)=72.825 E(NOE )=22.989 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1551.992 E(kin)=782.984 temperature=976.494 | | Etotal =769.008 grad(E)=56.529 E(BOND)=204.276 E(ANGL)=330.817 | | E(IMPR)=96.534 E(VDW )=17.527 E(CDIH)=94.530 E(NOE )=25.323 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1510.871 E(kin)=793.853 temperature=990.049 | | Etotal =717.019 grad(E)=56.093 E(BOND)=185.686 E(ANGL)=328.759 | | E(IMPR)=60.927 E(VDW )=18.220 E(CDIH)=92.783 E(NOE )=30.644 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1566.832 E(kin)=773.082 temperature=964.145 | | Etotal =793.751 grad(E)=58.150 E(BOND)=197.135 E(ANGL)=377.733 | | E(IMPR)=89.397 E(VDW )=21.947 E(CDIH)=88.767 E(NOE )=18.772 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1569.130 E(kin)=780.657 temperature=973.592 | | Etotal =788.473 grad(E)=59.718 E(BOND)=197.761 E(ANGL)=371.778 | | E(IMPR)=89.176 E(VDW )=22.212 E(CDIH)=70.906 E(NOE )=36.640 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1602.301 E(kin)=779.166 temperature=971.733 | | Etotal =823.135 grad(E)=57.739 E(BOND)=198.179 E(ANGL)=381.407 | | E(IMPR)=89.852 E(VDW )=23.852 E(CDIH)=103.942 E(NOE )=25.904 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1630.403 E(kin)=820.458 temperature=1023.230 | | Etotal =809.945 grad(E)=60.510 E(BOND)=208.377 E(ANGL)=370.459 | | E(IMPR)=73.679 E(VDW )=25.621 E(CDIH)=104.805 E(NOE )=27.005 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1549.383 E(kin)=803.158 temperature=1001.654 | | Etotal =746.226 grad(E)=59.188 E(BOND)=208.443 E(ANGL)=335.478 | | E(IMPR)=80.595 E(VDW )=24.185 E(CDIH)=71.190 E(NOE )=26.334 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1557.658 E(kin)=797.413 temperature=994.490 | | Etotal =760.244 grad(E)=58.804 E(BOND)=234.004 E(ANGL)=340.172 | | E(IMPR)=78.904 E(VDW )=21.666 E(CDIH)=63.771 E(NOE )=21.728 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1526.253 E(kin)=821.918 temperature=1025.051 | | Etotal =704.334 grad(E)=57.457 E(BOND)=211.403 E(ANGL)=321.434 | | E(IMPR)=66.123 E(VDW )=24.217 E(CDIH)=54.746 E(NOE )=26.412 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1516.392 E(kin)=815.744 temperature=1017.351 | | Etotal =700.648 grad(E)=58.994 E(BOND)=224.641 E(ANGL)=295.710 | | E(IMPR)=83.006 E(VDW )=26.144 E(CDIH)=56.251 E(NOE )=14.896 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1581.505 E(kin)=792.740 temperature=988.662 | | Etotal =788.765 grad(E)=61.540 E(BOND)=263.221 E(ANGL)=341.795 | | E(IMPR)=90.889 E(VDW )=28.087 E(CDIH)=42.019 E(NOE )=22.754 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1561.936 E(kin)=810.701 temperature=1011.061 | | Etotal =751.235 grad(E)=61.752 E(BOND)=229.265 E(ANGL)=331.259 | | E(IMPR)=89.582 E(VDW )=31.832 E(CDIH)=44.396 E(NOE )=24.901 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1546.687 E(kin)=818.010 temperature=1020.177 | | Etotal =728.677 grad(E)=57.791 E(BOND)=193.401 E(ANGL)=350.405 | | E(IMPR)=82.264 E(VDW )=33.217 E(CDIH)=48.851 E(NOE )=20.539 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1612.299 E(kin)=778.800 temperature=971.276 | | Etotal =833.499 grad(E)=60.316 E(BOND)=226.594 E(ANGL)=394.198 | | E(IMPR)=83.709 E(VDW )=37.055 E(CDIH)=60.324 E(NOE )=31.620 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1589.704 E(kin)=839.342 temperature=1046.781 | | Etotal =750.362 grad(E)=58.380 E(BOND)=206.622 E(ANGL)=336.517 | | E(IMPR)=84.043 E(VDW )=38.255 E(CDIH)=49.165 E(NOE )=35.759 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1546.293 E(kin)=799.821 temperature=997.492 | | Etotal =746.472 grad(E)=60.468 E(BOND)=237.292 E(ANGL)=337.019 | | E(IMPR)=65.475 E(VDW )=36.732 E(CDIH)=42.511 E(NOE )=27.442 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1614.007 E(kin)=801.727 temperature=999.870 | | Etotal =812.280 grad(E)=61.257 E(BOND)=226.038 E(ANGL)=388.410 | | E(IMPR)=84.536 E(VDW )=34.751 E(CDIH)=44.730 E(NOE )=33.814 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1604.509 E(kin)=795.641 temperature=992.280 | | Etotal =808.867 grad(E)=62.091 E(BOND)=234.860 E(ANGL)=363.412 | | E(IMPR)=97.484 E(VDW )=35.372 E(CDIH)=53.016 E(NOE )=24.723 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1586.308 E(kin)=862.100 temperature=1075.164 | | Etotal =724.208 grad(E)=61.282 E(BOND)=203.205 E(ANGL)=333.119 | | E(IMPR)=56.823 E(VDW )=34.863 E(CDIH)=69.239 E(NOE )=26.959 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1570.041 E(kin)=775.460 temperature=967.111 | | Etotal =794.581 grad(E)=61.577 E(BOND)=226.586 E(ANGL)=402.679 | | E(IMPR)=67.487 E(VDW )=33.012 E(CDIH)=49.645 E(NOE )=15.172 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1558.516 E(kin)=820.022 temperature=1022.686 | | Etotal =738.494 grad(E)=58.161 E(BOND)=206.476 E(ANGL)=355.579 | | E(IMPR)=66.349 E(VDW )=29.935 E(CDIH)=38.187 E(NOE )=41.968 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1536.318 E(kin)=770.628 temperature=961.085 | | Etotal =765.690 grad(E)=61.852 E(BOND)=239.679 E(ANGL)=363.909 | | E(IMPR)=56.084 E(VDW )=28.750 E(CDIH)=36.244 E(NOE )=41.025 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1592.732 E(kin)=810.493 temperature=1010.802 | | Etotal =782.239 grad(E)=61.868 E(BOND)=242.156 E(ANGL)=336.528 | | E(IMPR)=94.079 E(VDW )=28.123 E(CDIH)=60.838 E(NOE )=20.514 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1612.684 E(kin)=795.775 temperature=992.447 | | Etotal =816.909 grad(E)=61.549 E(BOND)=237.839 E(ANGL)=370.788 | | E(IMPR)=83.877 E(VDW )=25.067 E(CDIH)=68.530 E(NOE )=30.808 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1665.255 E(kin)=815.719 temperature=1017.320 | | Etotal =849.536 grad(E)=64.477 E(BOND)=232.973 E(ANGL)=391.888 | | E(IMPR)=99.127 E(VDW )=24.268 E(CDIH)=57.529 E(NOE )=43.750 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1641.792 E(kin)=823.134 temperature=1026.568 | | Etotal =818.658 grad(E)=60.668 E(BOND)=227.391 E(ANGL)=382.588 | | E(IMPR)=90.415 E(VDW )=22.610 E(CDIH)=49.126 E(NOE )=46.528 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1634.947 E(kin)=821.899 temperature=1025.027 | | Etotal =813.048 grad(E)=60.287 E(BOND)=260.924 E(ANGL)=380.655 | | E(IMPR)=69.753 E(VDW )=23.353 E(CDIH)=40.601 E(NOE )=37.763 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1598.112 E(kin)=838.305 temperature=1045.488 | | Etotal =759.807 grad(E)=62.097 E(BOND)=233.166 E(ANGL)=353.652 | | E(IMPR)=81.793 E(VDW )=22.326 E(CDIH)=39.818 E(NOE )=29.052 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1574.542 E(kin)=799.836 temperature=997.511 | | Etotal =774.706 grad(E)=61.992 E(BOND)=251.623 E(ANGL)=355.554 | | E(IMPR)=78.180 E(VDW )=23.431 E(CDIH)=41.199 E(NOE )=24.719 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1590.691 E(kin)=799.289 temperature=996.829 | | Etotal =791.402 grad(E)=61.187 E(BOND)=239.964 E(ANGL)=361.495 | | E(IMPR)=97.726 E(VDW )=23.421 E(CDIH)=50.055 E(NOE )=18.741 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1585.787 E(kin)=765.713 temperature=954.955 | | Etotal =820.074 grad(E)=63.833 E(BOND)=237.769 E(ANGL)=375.607 | | E(IMPR)=95.543 E(VDW )=21.674 E(CDIH)=59.277 E(NOE )=30.204 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1597.263 E(kin)=819.927 temperature=1022.568 | | Etotal =777.336 grad(E)=61.865 E(BOND)=228.737 E(ANGL)=356.114 | | E(IMPR)=80.645 E(VDW )=21.184 E(CDIH)=71.732 E(NOE )=18.924 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1584.522 E(kin)=785.549 temperature=979.693 | | Etotal =798.973 grad(E)=62.503 E(BOND)=263.411 E(ANGL)=350.335 | | E(IMPR)=79.212 E(VDW )=20.647 E(CDIH)=60.349 E(NOE )=25.019 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1627.203 E(kin)=744.288 temperature=928.235 | | Etotal =882.916 grad(E)=65.575 E(BOND)=265.079 E(ANGL)=413.130 | | E(IMPR)=84.382 E(VDW )=18.877 E(CDIH)=52.352 E(NOE )=49.096 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1602.453 E(kin)=799.248 temperature=996.777 | | Etotal =803.206 grad(E)=62.355 E(BOND)=273.881 E(ANGL)=365.722 | | E(IMPR)=58.768 E(VDW )=18.502 E(CDIH)=48.989 E(NOE )=37.344 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1578.473 E(kin)=815.645 temperature=1017.227 | | Etotal =762.828 grad(E)=61.956 E(BOND)=225.662 E(ANGL)=368.247 | | E(IMPR)=84.882 E(VDW )=21.717 E(CDIH)=44.779 E(NOE )=17.541 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1604.084 E(kin)=823.663 temperature=1027.227 | | Etotal =780.421 grad(E)=61.318 E(BOND)=216.670 E(ANGL)=386.332 | | E(IMPR)=90.656 E(VDW )=22.200 E(CDIH)=44.182 E(NOE )=20.382 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1582.044 E(kin)=791.994 temperature=987.731 | | Etotal =790.050 grad(E)=64.332 E(BOND)=231.027 E(ANGL)=395.667 | | E(IMPR)=72.172 E(VDW )=21.075 E(CDIH)=43.251 E(NOE )=26.859 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1592.402 E(kin)=813.279 temperature=1014.277 | | Etotal =779.123 grad(E)=64.178 E(BOND)=281.196 E(ANGL)=347.431 | | E(IMPR)=60.104 E(VDW )=22.173 E(CDIH)=45.845 E(NOE )=22.374 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1604.636 E(kin)=803.907 temperature=1002.588 | | Etotal =800.730 grad(E)=61.622 E(BOND)=236.552 E(ANGL)=399.752 | | E(IMPR)=76.914 E(VDW )=22.259 E(CDIH)=46.648 E(NOE )=18.604 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1635.843 E(kin)=774.668 temperature=966.124 | | Etotal =861.175 grad(E)=65.390 E(BOND)=257.231 E(ANGL)=430.154 | | E(IMPR)=81.183 E(VDW )=20.835 E(CDIH)=55.230 E(NOE )=16.542 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1636.637 E(kin)=772.410 temperature=963.307 | | Etotal =864.227 grad(E)=66.809 E(BOND)=284.050 E(ANGL)=375.640 | | E(IMPR)=94.451 E(VDW )=20.107 E(CDIH)=60.229 E(NOE )=29.751 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1637.319 E(kin)=836.957 temperature=1043.807 | | Etotal =800.362 grad(E)=61.725 E(BOND)=246.874 E(ANGL)=364.655 | | E(IMPR)=102.638 E(VDW )=19.181 E(CDIH)=44.353 E(NOE )=22.660 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1637.528 E(kin)=768.579 temperature=958.529 | | Etotal =868.949 grad(E)=66.376 E(BOND)=269.743 E(ANGL)=411.278 | | E(IMPR)=102.754 E(VDW )=19.071 E(CDIH)=53.139 E(NOE )=12.963 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1598.086 E(kin)=854.020 temperature=1065.086 | | Etotal =744.066 grad(E)=58.175 E(BOND)=230.214 E(ANGL)=335.919 | | E(IMPR)=73.899 E(VDW )=21.411 E(CDIH)=53.112 E(NOE )=29.510 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1628.369 E(kin)=823.212 temperature=1026.665 | | Etotal =805.157 grad(E)=62.689 E(BOND)=216.981 E(ANGL)=386.440 | | E(IMPR)=90.416 E(VDW )=23.600 E(CDIH)=63.527 E(NOE )=24.194 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1621.933 E(kin)=805.786 temperature=1004.932 | | Etotal =816.147 grad(E)=63.596 E(BOND)=236.952 E(ANGL)=390.122 | | E(IMPR)=85.871 E(VDW )=23.948 E(CDIH)=50.908 E(NOE )=28.346 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1612.897 E(kin)=796.765 temperature=993.681 | | Etotal =816.132 grad(E)=64.950 E(BOND)=256.775 E(ANGL)=387.667 | | E(IMPR)=81.643 E(VDW )=21.753 E(CDIH)=46.695 E(NOE )=21.598 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1597.145 E(kin)=806.811 temperature=1006.211 | | Etotal =790.333 grad(E)=62.441 E(BOND)=236.664 E(ANGL)=383.537 | | E(IMPR)=81.422 E(VDW )=22.220 E(CDIH)=44.505 E(NOE )=21.985 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1599.446 E(kin)=836.798 temperature=1043.608 | | Etotal =762.648 grad(E)=64.272 E(BOND)=271.329 E(ANGL)=314.191 | | E(IMPR)=82.624 E(VDW )=23.897 E(CDIH)=56.895 E(NOE )=13.712 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1582.225 E(kin)=790.527 temperature=985.901 | | Etotal =791.698 grad(E)=64.774 E(BOND)=267.810 E(ANGL)=346.562 | | E(IMPR)=80.689 E(VDW )=24.753 E(CDIH)=56.375 E(NOE )=15.511 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1594.547 E(kin)=841.192 temperature=1049.088 | | Etotal =753.355 grad(E)=60.691 E(BOND)=233.329 E(ANGL)=350.775 | | E(IMPR)=74.914 E(VDW )=25.488 E(CDIH)=44.466 E(NOE )=24.383 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1603.944 E(kin)=861.965 temperature=1074.995 | | Etotal =741.979 grad(E)=61.516 E(BOND)=215.709 E(ANGL)=353.304 | | E(IMPR)=74.356 E(VDW )=27.767 E(CDIH)=47.997 E(NOE )=22.846 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1639.394 E(kin)=814.715 temperature=1016.068 | | Etotal =824.679 grad(E)=62.780 E(BOND)=246.882 E(ANGL)=384.258 | | E(IMPR)=75.333 E(VDW )=27.159 E(CDIH)=57.060 E(NOE )=33.987 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1631.404 E(kin)=829.754 temperature=1034.824 | | Etotal =801.650 grad(E)=64.082 E(BOND)=255.168 E(ANGL)=370.992 | | E(IMPR)=80.637 E(VDW )=27.522 E(CDIH)=53.167 E(NOE )=14.164 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1645.883 E(kin)=833.151 temperature=1039.059 | | Etotal =812.732 grad(E)=63.915 E(BOND)=232.300 E(ANGL)=400.295 | | E(IMPR)=78.509 E(VDW )=27.670 E(CDIH)=63.252 E(NOE )=10.706 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1645.992 E(kin)=800.637 temperature=998.510 | | Etotal =845.354 grad(E)=67.295 E(BOND)=258.299 E(ANGL)=389.260 | | E(IMPR)=80.845 E(VDW )=26.197 E(CDIH)=60.263 E(NOE )=30.490 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1632.212 E(kin)=819.154 temperature=1021.603 | | Etotal =813.058 grad(E)=61.467 E(BOND)=255.989 E(ANGL)=379.893 | | E(IMPR)=81.225 E(VDW )=23.773 E(CDIH)=38.931 E(NOE )=33.247 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1580.818 E(kin)=805.176 temperature=1004.171 | | Etotal =775.642 grad(E)=65.771 E(BOND)=228.627 E(ANGL)=387.569 | | E(IMPR)=75.160 E(VDW )=20.143 E(CDIH)=36.333 E(NOE )=27.809 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1615.313 E(kin)=803.474 temperature=1002.048 | | Etotal =811.840 grad(E)=66.480 E(BOND)=251.393 E(ANGL)=399.722 | | E(IMPR)=73.715 E(VDW )=19.271 E(CDIH)=44.441 E(NOE )=23.298 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1614.790 E(kin)=780.477 temperature=973.367 | | Etotal =834.314 grad(E)=67.383 E(BOND)=294.942 E(ANGL)=348.404 | | E(IMPR)=97.089 E(VDW )=17.349 E(CDIH)=56.606 E(NOE )=19.923 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1579.833 E(kin)=796.704 temperature=993.605 | | Etotal =783.130 grad(E)=62.861 E(BOND)=272.956 E(ANGL)=330.486 | | E(IMPR)=88.932 E(VDW )=17.087 E(CDIH)=48.000 E(NOE )=25.669 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1610.967 E(kin)=755.441 temperature=942.144 | | Etotal =855.527 grad(E)=68.924 E(BOND)=290.681 E(ANGL)=410.295 | | E(IMPR)=72.757 E(VDW )=19.107 E(CDIH)=45.038 E(NOE )=17.650 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1621.464 E(kin)=791.568 temperature=987.199 | | Etotal =829.896 grad(E)=66.250 E(BOND)=283.391 E(ANGL)=346.669 | | E(IMPR)=104.230 E(VDW )=17.855 E(CDIH)=58.653 E(NOE )=19.098 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1609.287 E(kin)=816.841 temperature=1018.719 | | Etotal =792.446 grad(E)=64.890 E(BOND)=252.216 E(ANGL)=348.592 | | E(IMPR)=87.004 E(VDW )=17.394 E(CDIH)=72.182 E(NOE )=15.057 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1616.524 E(kin)=822.748 temperature=1026.085 | | Etotal =793.776 grad(E)=62.996 E(BOND)=249.632 E(ANGL)=363.673 | | E(IMPR)=91.651 E(VDW )=15.803 E(CDIH)=48.396 E(NOE )=24.621 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1598.142 E(kin)=807.502 temperature=1007.071 | | Etotal =790.640 grad(E)=64.724 E(BOND)=250.816 E(ANGL)=373.365 | | E(IMPR)=86.568 E(VDW )=17.539 E(CDIH)=43.050 E(NOE )=19.303 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1619.113 E(kin)=785.915 temperature=980.150 | | Etotal =833.198 grad(E)=65.156 E(BOND)=285.064 E(ANGL)=363.742 | | E(IMPR)=83.097 E(VDW )=18.785 E(CDIH)=49.683 E(NOE )=32.827 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1625.346 E(kin)=798.111 temperature=995.360 | | Etotal =827.235 grad(E)=67.181 E(BOND)=267.985 E(ANGL)=382.850 | | E(IMPR)=75.472 E(VDW )=19.377 E(CDIH)=46.392 E(NOE )=35.159 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1638.457 E(kin)=804.795 temperature=1003.696 | | Etotal =833.662 grad(E)=67.471 E(BOND)=278.288 E(ANGL)=417.066 | | E(IMPR)=57.369 E(VDW )=17.488 E(CDIH)=50.287 E(NOE )=13.163 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1623.174 E(kin)=817.799 temperature=1019.914 | | Etotal =805.375 grad(E)=65.764 E(BOND)=267.525 E(ANGL)=338.335 | | E(IMPR)=105.147 E(VDW )=16.364 E(CDIH)=54.902 E(NOE )=23.102 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1645.761 E(kin)=806.703 temperature=1006.075 | | Etotal =839.058 grad(E)=66.694 E(BOND)=260.466 E(ANGL)=398.413 | | E(IMPR)=70.520 E(VDW )=14.781 E(CDIH)=64.613 E(NOE )=30.264 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1632.345 E(kin)=838.078 temperature=1045.205 | | Etotal =794.267 grad(E)=65.189 E(BOND)=263.572 E(ANGL)=352.389 | | E(IMPR)=85.282 E(VDW )=15.630 E(CDIH)=51.771 E(NOE )=25.623 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1601.194 E(kin)=771.152 temperature=961.738 | | Etotal =830.042 grad(E)=67.035 E(BOND)=284.926 E(ANGL)=378.812 | | E(IMPR)=84.898 E(VDW )=15.052 E(CDIH)=56.054 E(NOE )=10.301 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1591.529 E(kin)=805.015 temperature=1003.970 | | Etotal =786.515 grad(E)=64.377 E(BOND)=287.290 E(ANGL)=334.950 | | E(IMPR)=74.395 E(VDW )=18.387 E(CDIH)=49.025 E(NOE )=22.468 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1620.859 E(kin)=785.790 temperature=979.993 | | Etotal =835.069 grad(E)=68.885 E(BOND)=279.821 E(ANGL)=395.138 | | E(IMPR)=66.582 E(VDW )=22.442 E(CDIH)=54.479 E(NOE )=16.607 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1592.258 E(kin)=824.320 temperature=1028.046 | | Etotal =767.938 grad(E)=61.291 E(BOND)=237.437 E(ANGL)=361.476 | | E(IMPR)=80.041 E(VDW )=24.688 E(CDIH)=46.728 E(NOE )=17.568 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1640.794 E(kin)=820.189 temperature=1022.894 | | Etotal =820.605 grad(E)=66.835 E(BOND)=250.017 E(ANGL)=392.439 | | E(IMPR)=80.248 E(VDW )=25.266 E(CDIH)=46.013 E(NOE )=26.622 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1581.034 E(kin)=807.544 temperature=1007.124 | | Etotal =773.490 grad(E)=63.855 E(BOND)=263.930 E(ANGL)=350.999 | | E(IMPR)=68.877 E(VDW )=25.778 E(CDIH)=39.325 E(NOE )=24.581 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1607.151 E(kin)=816.812 temperature=1018.683 | | Etotal =790.338 grad(E)=66.530 E(BOND)=270.669 E(ANGL)=341.646 | | E(IMPR)=95.393 E(VDW )=28.044 E(CDIH)=33.485 E(NOE )=21.100 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1602.933 E(kin)=799.961 temperature=997.667 | | Etotal =802.972 grad(E)=64.186 E(BOND)=255.455 E(ANGL)=374.638 | | E(IMPR)=80.049 E(VDW )=28.392 E(CDIH)=45.641 E(NOE )=18.797 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1618.926 E(kin)=816.901 temperature=1018.793 | | Etotal =802.025 grad(E)=64.075 E(BOND)=245.497 E(ANGL)=370.767 | | E(IMPR)=98.526 E(VDW )=29.312 E(CDIH)=39.371 E(NOE )=18.552 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1611.827 E(kin)=800.116 temperature=997.861 | | Etotal =811.711 grad(E)=67.332 E(BOND)=248.482 E(ANGL)=396.985 | | E(IMPR)=72.209 E(VDW )=28.611 E(CDIH)=36.155 E(NOE )=29.269 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1628.399 E(kin)=787.108 temperature=981.638 | | Etotal =841.291 grad(E)=68.174 E(BOND)=270.097 E(ANGL)=386.271 | | E(IMPR)=108.681 E(VDW )=30.038 E(CDIH)=32.864 E(NOE )=13.339 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1625.917 E(kin)=789.224 temperature=984.276 | | Etotal =836.693 grad(E)=70.442 E(BOND)=259.712 E(ANGL)=401.336 | | E(IMPR)=86.565 E(VDW )=33.636 E(CDIH)=35.442 E(NOE )=20.003 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1617.858 E(kin)=733.662 temperature=914.983 | | Etotal =884.196 grad(E)=67.256 E(BOND)=264.415 E(ANGL)=433.218 | | E(IMPR)=91.507 E(VDW )=33.433 E(CDIH)=31.906 E(NOE )=29.718 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1624.311 E(kin)=778.749 temperature=971.213 | | Etotal =845.562 grad(E)=65.521 E(BOND)=249.225 E(ANGL)=417.609 | | E(IMPR)=79.855 E(VDW )=32.636 E(CDIH)=34.193 E(NOE )=32.043 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1632.175 E(kin)=821.121 temperature=1024.056 | | Etotal =811.054 grad(E)=67.810 E(BOND)=262.449 E(ANGL)=369.796 | | E(IMPR)=83.793 E(VDW )=34.065 E(CDIH)=37.204 E(NOE )=23.747 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1644.012 E(kin)=792.895 temperature=988.854 | | Etotal =851.118 grad(E)=72.142 E(BOND)=273.166 E(ANGL)=417.355 | | E(IMPR)=72.404 E(VDW )=31.939 E(CDIH)=47.292 E(NOE )=8.962 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1654.688 E(kin)=809.659 temperature=1009.762 | | Etotal =845.029 grad(E)=66.545 E(BOND)=263.676 E(ANGL)=413.447 | | E(IMPR)=62.104 E(VDW )=30.536 E(CDIH)=54.264 E(NOE )=21.003 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1644.620 E(kin)=830.383 temperature=1035.608 | | Etotal =814.237 grad(E)=68.540 E(BOND)=280.904 E(ANGL)=349.281 | | E(IMPR)=79.845 E(VDW )=28.477 E(CDIH)=50.127 E(NOE )=25.604 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1622.364 E(kin)=837.217 temperature=1044.131 | | Etotal =785.147 grad(E)=66.974 E(BOND)=290.636 E(ANGL)=312.731 | | E(IMPR)=88.333 E(VDW )=28.399 E(CDIH)=36.192 E(NOE )=28.855 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1623.967 E(kin)=799.783 temperature=997.445 | | Etotal =824.184 grad(E)=68.054 E(BOND)=266.194 E(ANGL)=387.681 | | E(IMPR)=88.791 E(VDW )=28.365 E(CDIH)=31.039 E(NOE )=22.115 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1641.034 E(kin)=788.403 temperature=983.253 | | Etotal =852.631 grad(E)=68.879 E(BOND)=284.701 E(ANGL)=371.305 | | E(IMPR)=86.026 E(VDW )=26.108 E(CDIH)=38.028 E(NOE )=46.463 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1615.333 E(kin)=799.245 temperature=996.774 | | Etotal =816.088 grad(E)=68.398 E(BOND)=263.930 E(ANGL)=365.843 | | E(IMPR)=83.026 E(VDW )=25.489 E(CDIH)=48.904 E(NOE )=28.897 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1608.058 E(kin)=788.642 temperature=983.550 | | Etotal =819.416 grad(E)=70.733 E(BOND)=274.801 E(ANGL)=374.361 | | E(IMPR)=70.113 E(VDW )=24.195 E(CDIH)=46.672 E(NOE )=29.274 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1648.826 E(kin)=757.622 temperature=944.865 | | Etotal =891.203 grad(E)=69.659 E(BOND)=286.997 E(ANGL)=426.298 | | E(IMPR)=82.882 E(VDW )=24.437 E(CDIH)=37.783 E(NOE )=32.806 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1621.767 E(kin)=809.256 temperature=1009.260 | | Etotal =812.510 grad(E)=71.581 E(BOND)=297.591 E(ANGL)=351.470 | | E(IMPR)=79.942 E(VDW )=22.978 E(CDIH)=33.127 E(NOE )=27.403 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1596.327 E(kin)=829.443 temperature=1034.436 | | Etotal =766.883 grad(E)=63.491 E(BOND)=236.890 E(ANGL)=369.774 | | E(IMPR)=66.469 E(VDW )=23.029 E(CDIH)=42.926 E(NOE )=27.795 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1602.575 E(kin)=802.491 temperature=1000.823 | | Etotal =800.084 grad(E)=71.479 E(BOND)=303.604 E(ANGL)=351.045 | | E(IMPR)=57.002 E(VDW )=20.006 E(CDIH)=43.189 E(NOE )=25.238 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1622.569 E(kin)=787.984 temperature=982.730 | | Etotal =834.585 grad(E)=69.254 E(BOND)=309.041 E(ANGL)=369.733 | | E(IMPR)=86.710 E(VDW )=18.621 E(CDIH)=29.607 E(NOE )=20.873 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1609.316 E(kin)=827.989 temperature=1032.622 | | Etotal =781.327 grad(E)=67.388 E(BOND)=255.499 E(ANGL)=389.609 | | E(IMPR)=70.446 E(VDW )=17.294 E(CDIH)=34.535 E(NOE )=13.944 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1625.520 E(kin)=814.105 temperature=1015.307 | | Etotal =811.415 grad(E)=70.881 E(BOND)=297.293 E(ANGL)=370.100 | | E(IMPR)=79.132 E(VDW )=16.580 E(CDIH)=35.171 E(NOE )=13.138 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1624.938 E(kin)=775.138 temperature=966.710 | | Etotal =849.800 grad(E)=69.946 E(BOND)=264.883 E(ANGL)=415.379 | | E(IMPR)=95.315 E(VDW )=17.014 E(CDIH)=35.190 E(NOE )=22.019 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1611.203 E(kin)=837.505 temperature=1044.490 | | Etotal =773.698 grad(E)=68.178 E(BOND)=279.087 E(ANGL)=363.409 | | E(IMPR)=55.078 E(VDW )=17.925 E(CDIH)=39.741 E(NOE )=18.458 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1624.363 E(kin)=790.565 temperature=985.949 | | Etotal =833.798 grad(E)=70.650 E(BOND)=268.411 E(ANGL)=398.760 | | E(IMPR)=77.887 E(VDW )=20.025 E(CDIH)=42.303 E(NOE )=26.413 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1629.309 E(kin)=780.284 temperature=973.127 | | Etotal =849.025 grad(E)=72.066 E(BOND)=294.430 E(ANGL)=391.975 | | E(IMPR)=86.667 E(VDW )=21.814 E(CDIH)=34.460 E(NOE )=19.679 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1595.593 E(kin)=822.444 temperature=1025.707 | | Etotal =773.149 grad(E)=67.008 E(BOND)=265.968 E(ANGL)=350.674 | | E(IMPR)=65.104 E(VDW )=22.698 E(CDIH)=37.693 E(NOE )=31.012 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1625.252 E(kin)=814.481 temperature=1015.776 | | Etotal =810.771 grad(E)=69.632 E(BOND)=275.011 E(ANGL)=382.818 | | E(IMPR)=72.313 E(VDW )=23.765 E(CDIH)=44.032 E(NOE )=12.833 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1602.131 E(kin)=780.145 temperature=972.954 | | Etotal =821.986 grad(E)=68.328 E(BOND)=257.241 E(ANGL)=393.597 | | E(IMPR)=97.023 E(VDW )=20.648 E(CDIH)=36.605 E(NOE )=16.872 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1625.760 E(kin)=805.274 temperature=1004.294 | | Etotal =820.486 grad(E)=69.515 E(BOND)=259.648 E(ANGL)=396.698 | | E(IMPR)=85.212 E(VDW )=20.873 E(CDIH)=37.128 E(NOE )=20.927 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1611.315 E(kin)=813.345 temperature=1014.359 | | Etotal =797.970 grad(E)=67.149 E(BOND)=263.683 E(ANGL)=357.350 | | E(IMPR)=94.766 E(VDW )=19.485 E(CDIH)=44.120 E(NOE )=18.566 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1643.157 E(kin)=845.943 temperature=1055.013 | | Etotal =797.214 grad(E)=69.349 E(BOND)=249.040 E(ANGL)=384.722 | | E(IMPR)=73.045 E(VDW )=18.493 E(CDIH)=57.386 E(NOE )=14.527 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1638.247 E(kin)=780.128 temperature=972.932 | | Etotal =858.119 grad(E)=67.287 E(BOND)=262.928 E(ANGL)=433.037 | | E(IMPR)=66.672 E(VDW )=18.465 E(CDIH)=57.120 E(NOE )=19.898 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1614.410 E(kin)=805.539 temperature=1004.624 | | Etotal =808.871 grad(E)=69.735 E(BOND)=295.291 E(ANGL)=364.488 | | E(IMPR)=73.566 E(VDW )=15.394 E(CDIH)=39.816 E(NOE )=20.317 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1625.049 E(kin)=815.938 temperature=1017.592 | | Etotal =809.112 grad(E)=69.771 E(BOND)=327.061 E(ANGL)=313.473 | | E(IMPR)=89.812 E(VDW )=14.224 E(CDIH)=34.506 E(NOE )=30.036 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1605.203 E(kin)=826.409 temperature=1030.651 | | Etotal =778.794 grad(E)=67.370 E(BOND)=276.083 E(ANGL)=348.592 | | E(IMPR)=80.511 E(VDW )=15.364 E(CDIH)=38.225 E(NOE )=20.020 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1610.252 E(kin)=808.821 temperature=1008.717 | | Etotal =801.431 grad(E)=69.181 E(BOND)=282.191 E(ANGL)=365.777 | | E(IMPR)=72.130 E(VDW )=14.759 E(CDIH)=44.804 E(NOE )=21.770 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1637.647 E(kin)=831.032 temperature=1036.417 | | Etotal =806.615 grad(E)=68.482 E(BOND)=272.748 E(ANGL)=368.668 | | E(IMPR)=67.937 E(VDW )=16.850 E(CDIH)=55.981 E(NOE )=24.431 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1653.375 E(kin)=843.177 temperature=1051.564 | | Etotal =810.198 grad(E)=68.486 E(BOND)=278.762 E(ANGL)=365.998 | | E(IMPR)=67.668 E(VDW )=16.615 E(CDIH)=59.014 E(NOE )=22.142 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1658.102 E(kin)=807.862 temperature=1007.521 | | Etotal =850.241 grad(E)=70.320 E(BOND)=297.554 E(ANGL)=384.289 | | E(IMPR)=79.048 E(VDW )=16.794 E(CDIH)=52.239 E(NOE )=20.316 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1625.110 E(kin)=810.607 temperature=1010.944 | | Etotal =814.503 grad(E)=69.910 E(BOND)=255.338 E(ANGL)=389.153 | | E(IMPR)=84.048 E(VDW )=16.790 E(CDIH)=42.807 E(NOE )=26.367 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1618.736 E(kin)=834.273 temperature=1040.459 | | Etotal =784.463 grad(E)=67.205 E(BOND)=248.241 E(ANGL)=367.017 | | E(IMPR)=92.848 E(VDW )=16.570 E(CDIH)=41.767 E(NOE )=18.019 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1604.057 E(kin)=814.828 temperature=1016.209 | | Etotal =789.229 grad(E)=67.809 E(BOND)=278.569 E(ANGL)=348.597 | | E(IMPR)=84.851 E(VDW )=18.227 E(CDIH)=40.756 E(NOE )=18.230 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1593.927 E(kin)=818.479 temperature=1020.762 | | Etotal =775.448 grad(E)=64.636 E(BOND)=270.766 E(ANGL)=339.728 | | E(IMPR)=87.325 E(VDW )=21.248 E(CDIH)=40.556 E(NOE )=15.825 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1620.448 E(kin)=791.677 temperature=987.335 | | Etotal =828.772 grad(E)=72.053 E(BOND)=321.994 E(ANGL)=343.475 | | E(IMPR)=77.058 E(VDW )=22.819 E(CDIH)=49.292 E(NOE )=14.134 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1623.098 E(kin)=805.739 temperature=1004.874 | | Etotal =817.358 grad(E)=66.423 E(BOND)=283.082 E(ANGL)=354.892 | | E(IMPR)=80.778 E(VDW )=22.916 E(CDIH)=59.105 E(NOE )=16.585 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1627.028 E(kin)=824.182 temperature=1027.874 | | Etotal =802.846 grad(E)=68.332 E(BOND)=263.692 E(ANGL)=356.347 | | E(IMPR)=82.063 E(VDW )=23.719 E(CDIH)=55.681 E(NOE )=21.344 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1603.530 E(kin)=750.085 temperature=935.465 | | Etotal =853.445 grad(E)=71.814 E(BOND)=300.864 E(ANGL)=389.588 | | E(IMPR)=86.271 E(VDW )=24.016 E(CDIH)=38.451 E(NOE )=14.255 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1637.453 E(kin)=760.531 temperature=948.492 | | Etotal =876.922 grad(E)=72.261 E(BOND)=293.899 E(ANGL)=407.502 | | E(IMPR)=82.448 E(VDW )=23.953 E(CDIH)=34.163 E(NOE )=34.958 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1630.081 E(kin)=803.870 temperature=1002.542 | | Etotal =826.211 grad(E)=69.035 E(BOND)=310.981 E(ANGL)=346.687 | | E(IMPR)=84.290 E(VDW )=23.877 E(CDIH)=42.153 E(NOE )=18.223 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1633.290 E(kin)=793.751 temperature=989.922 | | Etotal =839.539 grad(E)=69.676 E(BOND)=274.088 E(ANGL)=385.611 | | E(IMPR)=91.278 E(VDW )=21.355 E(CDIH)=37.554 E(NOE )=29.652 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1630.775 E(kin)=843.973 temperature=1052.556 | | Etotal =786.802 grad(E)=68.731 E(BOND)=262.803 E(ANGL)=364.813 | | E(IMPR)=77.114 E(VDW )=20.003 E(CDIH)=33.889 E(NOE )=28.180 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1613.973 E(kin)=805.875 temperature=1005.043 | | Etotal =808.098 grad(E)=70.605 E(BOND)=292.788 E(ANGL)=360.474 | | E(IMPR)=73.150 E(VDW )=19.749 E(CDIH)=32.541 E(NOE )=29.397 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1606.331 E(kin)=755.391 temperature=942.083 | | Etotal =850.939 grad(E)=70.933 E(BOND)=298.252 E(ANGL)=399.685 | | E(IMPR)=80.697 E(VDW )=19.415 E(CDIH)=33.928 E(NOE )=18.964 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1594.437 E(kin)=781.514 temperature=974.661 | | Etotal =812.923 grad(E)=68.493 E(BOND)=284.450 E(ANGL)=383.702 | | E(IMPR)=74.028 E(VDW )=21.015 E(CDIH)=29.253 E(NOE )=20.475 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1612.425 E(kin)=848.715 temperature=1058.470 | | Etotal =763.710 grad(E)=65.568 E(BOND)=249.263 E(ANGL)=359.969 | | E(IMPR)=88.446 E(VDW )=19.958 E(CDIH)=29.896 E(NOE )=16.178 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1618.958 E(kin)=809.071 temperature=1009.029 | | Etotal =809.887 grad(E)=68.471 E(BOND)=288.045 E(ANGL)=351.747 | | E(IMPR)=78.023 E(VDW )=19.665 E(CDIH)=44.827 E(NOE )=27.579 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1601.804 E(kin)=814.638 temperature=1015.972 | | Etotal =787.166 grad(E)=69.143 E(BOND)=283.846 E(ANGL)=344.650 | | E(IMPR)=68.593 E(VDW )=17.110 E(CDIH)=31.929 E(NOE )=41.038 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1574.305 E(kin)=793.595 temperature=989.728 | | Etotal =780.710 grad(E)=65.697 E(BOND)=277.813 E(ANGL)=359.635 | | E(IMPR)=72.145 E(VDW )=16.701 E(CDIH)=37.234 E(NOE )=17.182 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1596.982 E(kin)=801.657 temperature=999.783 | | Etotal =795.324 grad(E)=68.352 E(BOND)=311.536 E(ANGL)=329.921 | | E(IMPR)=78.563 E(VDW )=17.375 E(CDIH)=41.931 E(NOE )=15.999 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1564.096 E(kin)=815.595 temperature=1017.165 | | Etotal =748.501 grad(E)=64.058 E(BOND)=265.429 E(ANGL)=354.540 | | E(IMPR)=63.611 E(VDW )=17.245 E(CDIH)=37.619 E(NOE )=10.057 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1612.108 E(kin)=791.401 temperature=986.991 | | Etotal =820.707 grad(E)=67.748 E(BOND)=265.113 E(ANGL)=420.971 | | E(IMPR)=57.056 E(VDW )=17.601 E(CDIH)=37.520 E(NOE )=22.445 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1609.767 E(kin)=830.132 temperature=1035.295 | | Etotal =779.635 grad(E)=64.814 E(BOND)=250.792 E(ANGL)=371.266 | | E(IMPR)=64.641 E(VDW )=18.997 E(CDIH)=36.467 E(NOE )=37.472 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1585.148 E(kin)=783.807 temperature=977.520 | | Etotal =801.342 grad(E)=68.536 E(BOND)=264.039 E(ANGL)=385.848 | | E(IMPR)=82.537 E(VDW )=22.819 E(CDIH)=28.738 E(NOE )=17.360 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1594.337 E(kin)=817.672 temperature=1019.755 | | Etotal =776.665 grad(E)=65.780 E(BOND)=244.067 E(ANGL)=395.556 | | E(IMPR)=67.683 E(VDW )=21.286 E(CDIH)=30.694 E(NOE )=17.379 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1609.659 E(kin)=800.254 temperature=998.032 | | Etotal =809.406 grad(E)=71.059 E(BOND)=296.573 E(ANGL)=345.509 | | E(IMPR)=81.374 E(VDW )=18.480 E(CDIH)=36.743 E(NOE )=30.727 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1579.860 E(kin)=792.347 temperature=988.171 | | Etotal =787.513 grad(E)=67.021 E(BOND)=274.694 E(ANGL)=356.998 | | E(IMPR)=61.977 E(VDW )=14.658 E(CDIH)=40.005 E(NOE )=39.182 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1596.158 E(kin)=798.933 temperature=996.385 | | Etotal =797.225 grad(E)=65.105 E(BOND)=263.267 E(ANGL)=386.844 | | E(IMPR)=68.156 E(VDW )=15.005 E(CDIH)=47.693 E(NOE )=16.261 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1621.509 E(kin)=809.384 temperature=1009.419 | | Etotal =812.125 grad(E)=68.549 E(BOND)=287.345 E(ANGL)=371.906 | | E(IMPR)=80.301 E(VDW )=15.087 E(CDIH)=46.042 E(NOE )=11.444 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1618.066 E(kin)=825.201 temperature=1029.145 | | Etotal =792.865 grad(E)=68.024 E(BOND)=252.601 E(ANGL)=398.503 | | E(IMPR)=58.948 E(VDW )=16.162 E(CDIH)=47.884 E(NOE )=18.768 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1615.332 E(kin)=799.307 temperature=996.852 | | Etotal =816.025 grad(E)=68.279 E(BOND)=286.459 E(ANGL)=374.482 | | E(IMPR)=78.424 E(VDW )=16.702 E(CDIH)=42.488 E(NOE )=17.471 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1599.665 E(kin)=785.043 temperature=979.062 | | Etotal =814.622 grad(E)=68.812 E(BOND)=282.151 E(ANGL)=379.734 | | E(IMPR)=86.945 E(VDW )=16.915 E(CDIH)=35.753 E(NOE )=13.124 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1613.220 E(kin)=796.198 temperature=992.974 | | Etotal =817.022 grad(E)=70.280 E(BOND)=288.316 E(ANGL)=356.944 | | E(IMPR)=102.558 E(VDW )=18.118 E(CDIH)=26.893 E(NOE )=24.193 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1611.586 E(kin)=787.156 temperature=981.697 | | Etotal =824.430 grad(E)=68.008 E(BOND)=276.157 E(ANGL)=401.084 | | E(IMPR)=73.602 E(VDW )=19.854 E(CDIH)=31.677 E(NOE )=22.055 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1610.105 E(kin)=782.839 temperature=976.313 | | Etotal =827.266 grad(E)=70.295 E(BOND)=304.242 E(ANGL)=370.997 | | E(IMPR)=74.044 E(VDW )=24.257 E(CDIH)=23.614 E(NOE )=30.113 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1614.026 E(kin)=816.574 temperature=1018.386 | | Etotal =797.452 grad(E)=65.752 E(BOND)=295.413 E(ANGL)=358.153 | | E(IMPR)=66.232 E(VDW )=26.236 E(CDIH)=26.578 E(NOE )=24.839 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1569.791 E(kin)=849.299 temperature=1059.198 | | Etotal =720.493 grad(E)=63.439 E(BOND)=250.635 E(ANGL)=320.897 | | E(IMPR)=71.821 E(VDW )=24.237 E(CDIH)=20.807 E(NOE )=32.096 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1586.118 E(kin)=787.351 temperature=981.941 | | Etotal =798.767 grad(E)=68.234 E(BOND)=267.501 E(ANGL)=390.460 | | E(IMPR)=65.421 E(VDW )=21.803 E(CDIH)=28.905 E(NOE )=24.676 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1592.415 E(kin)=788.706 temperature=983.630 | | Etotal =803.710 grad(E)=68.948 E(BOND)=289.728 E(ANGL)=357.725 | | E(IMPR)=78.269 E(VDW )=20.777 E(CDIH)=36.371 E(NOE )=20.840 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1589.823 E(kin)=826.742 temperature=1031.067 | | Etotal =763.081 grad(E)=65.079 E(BOND)=290.422 E(ANGL)=338.488 | | E(IMPR)=69.608 E(VDW )=21.821 E(CDIH)=25.580 E(NOE )=17.161 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1617.373 E(kin)=825.531 temperature=1029.556 | | Etotal =791.842 grad(E)=66.356 E(BOND)=286.391 E(ANGL)=350.310 | | E(IMPR)=90.820 E(VDW )=22.363 E(CDIH)=26.226 E(NOE )=15.732 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1617.797 E(kin)=811.353 temperature=1011.875 | | Etotal =806.443 grad(E)=66.703 E(BOND)=268.688 E(ANGL)=370.093 | | E(IMPR)=93.180 E(VDW )=23.851 E(CDIH)=23.559 E(NOE )=27.072 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1594.941 E(kin)=813.043 temperature=1013.982 | | Etotal =781.899 grad(E)=68.782 E(BOND)=298.851 E(ANGL)=332.828 | | E(IMPR)=75.328 E(VDW )=26.100 E(CDIH)=25.418 E(NOE )=23.374 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1616.356 E(kin)=833.274 temperature=1039.213 | | Etotal =783.082 grad(E)=63.876 E(BOND)=255.879 E(ANGL)=340.910 | | E(IMPR)=100.739 E(VDW )=27.818 E(CDIH)=35.503 E(NOE )=22.233 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1603.142 E(kin)=774.513 temperature=965.930 | | Etotal =828.629 grad(E)=67.945 E(BOND)=311.164 E(ANGL)=344.881 | | E(IMPR)=91.547 E(VDW )=29.137 E(CDIH)=34.505 E(NOE )=17.394 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1620.009 E(kin)=791.422 temperature=987.018 | | Etotal =828.587 grad(E)=71.291 E(BOND)=308.660 E(ANGL)=371.277 | | E(IMPR)=75.955 E(VDW )=31.471 E(CDIH)=20.127 E(NOE )=21.096 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1608.902 E(kin)=810.956 temperature=1011.379 | | Etotal =797.946 grad(E)=65.395 E(BOND)=272.118 E(ANGL)=371.967 | | E(IMPR)=76.681 E(VDW )=33.780 E(CDIH)=22.481 E(NOE )=20.920 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1650.878 E(kin)=822.034 temperature=1025.196 | | Etotal =828.843 grad(E)=68.500 E(BOND)=304.723 E(ANGL)=373.724 | | E(IMPR)=68.005 E(VDW )=34.642 E(CDIH)=35.772 E(NOE )=11.978 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1630.059 E(kin)=803.815 temperature=1002.474 | | Etotal =826.244 grad(E)=67.935 E(BOND)=269.471 E(ANGL)=388.125 | | E(IMPR)=93.604 E(VDW )=33.592 E(CDIH)=28.084 E(NOE )=13.369 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1604.792 E(kin)=828.719 temperature=1033.532 | | Etotal =776.073 grad(E)=67.919 E(BOND)=298.516 E(ANGL)=315.707 | | E(IMPR)=81.118 E(VDW )=30.482 E(CDIH)=23.332 E(NOE )=26.919 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1622.044 E(kin)=778.643 temperature=971.081 | | Etotal =843.401 grad(E)=69.679 E(BOND)=323.412 E(ANGL)=352.982 | | E(IMPR)=88.587 E(VDW )=29.537 E(CDIH)=32.343 E(NOE )=16.540 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1622.893 E(kin)=803.363 temperature=1001.909 | | Etotal =819.531 grad(E)=67.379 E(BOND)=287.955 E(ANGL)=354.516 | | E(IMPR)=105.545 E(VDW )=25.704 E(CDIH)=26.338 E(NOE )=19.473 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1605.754 E(kin)=800.728 temperature=998.624 | | Etotal =805.026 grad(E)=66.709 E(BOND)=284.782 E(ANGL)=359.692 | | E(IMPR)=81.975 E(VDW )=25.568 E(CDIH)=31.661 E(NOE )=21.348 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1587.879 E(kin)=786.344 temperature=980.684 | | Etotal =801.535 grad(E)=68.026 E(BOND)=281.852 E(ANGL)=374.718 | | E(IMPR)=68.479 E(VDW )=24.819 E(CDIH)=29.472 E(NOE )=22.195 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1614.989 E(kin)=807.915 temperature=1007.587 | | Etotal =807.074 grad(E)=66.792 E(BOND)=313.674 E(ANGL)=336.467 | | E(IMPR)=80.022 E(VDW )=25.069 E(CDIH)=35.363 E(NOE )=16.480 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1600.538 E(kin)=811.608 temperature=1012.193 | | Etotal =788.930 grad(E)=66.285 E(BOND)=278.426 E(ANGL)=364.263 | | E(IMPR)=72.459 E(VDW )=22.719 E(CDIH)=34.399 E(NOE )=16.663 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1586.529 E(kin)=836.521 temperature=1043.262 | | Etotal =750.008 grad(E)=65.551 E(BOND)=250.097 E(ANGL)=365.470 | | E(IMPR)=70.064 E(VDW )=19.455 E(CDIH)=29.397 E(NOE )=15.525 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1590.733 E(kin)=827.591 temperature=1032.126 | | Etotal =763.142 grad(E)=63.896 E(BOND)=273.393 E(ANGL)=344.101 | | E(IMPR)=83.173 E(VDW )=18.429 E(CDIH)=34.542 E(NOE )=9.505 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1601.578 E(kin)=758.274 temperature=945.677 | | Etotal =843.305 grad(E)=69.001 E(BOND)=291.138 E(ANGL)=404.479 | | E(IMPR)=79.066 E(VDW )=16.870 E(CDIH)=39.772 E(NOE )=11.979 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1595.250 E(kin)=786.824 temperature=981.284 | | Etotal =808.426 grad(E)=68.398 E(BOND)=292.822 E(ANGL)=343.747 | | E(IMPR)=89.064 E(VDW )=14.847 E(CDIH)=44.062 E(NOE )=23.883 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1604.339 E(kin)=819.866 temperature=1022.491 | | Etotal =784.473 grad(E)=67.191 E(BOND)=277.552 E(ANGL)=363.595 | | E(IMPR)=73.883 E(VDW )=15.187 E(CDIH)=47.814 E(NOE )=6.442 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1613.434 E(kin)=826.324 temperature=1030.546 | | Etotal =787.110 grad(E)=63.941 E(BOND)=251.548 E(ANGL)=366.472 | | E(IMPR)=90.973 E(VDW )=15.273 E(CDIH)=45.906 E(NOE )=16.938 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1612.194 E(kin)=814.955 temperature=1016.366 | | Etotal =797.240 grad(E)=67.092 E(BOND)=272.169 E(ANGL)=346.553 | | E(IMPR)=103.914 E(VDW )=14.480 E(CDIH)=41.299 E(NOE )=18.826 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1598.850 E(kin)=802.253 temperature=1000.526 | | Etotal =796.597 grad(E)=67.918 E(BOND)=263.847 E(ANGL)=382.119 | | E(IMPR)=75.818 E(VDW )=14.919 E(CDIH)=46.428 E(NOE )=13.466 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1598.470 E(kin)=760.137 temperature=948.000 | | Etotal =838.333 grad(E)=67.160 E(BOND)=264.506 E(ANGL)=415.500 | | E(IMPR)=83.744 E(VDW )=14.447 E(CDIH)=41.968 E(NOE )=18.168 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1628.403 E(kin)=809.791 temperature=1009.927 | | Etotal =818.612 grad(E)=67.118 E(BOND)=253.152 E(ANGL)=396.961 | | E(IMPR)=94.568 E(VDW )=14.761 E(CDIH)=41.728 E(NOE )=17.441 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1596.866 E(kin)=751.132 temperature=936.770 | | Etotal =845.734 grad(E)=66.274 E(BOND)=274.482 E(ANGL)=402.207 | | E(IMPR)=98.581 E(VDW )=15.202 E(CDIH)=38.021 E(NOE )=17.242 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1573.671 E(kin)=764.247 temperature=953.126 | | Etotal =809.425 grad(E)=68.573 E(BOND)=298.210 E(ANGL)=363.660 | | E(IMPR)=86.444 E(VDW )=15.322 E(CDIH)=31.540 E(NOE )=14.248 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1611.008 E(kin)=794.473 temperature=990.823 | | Etotal =816.535 grad(E)=67.164 E(BOND)=290.423 E(ANGL)=395.132 | | E(IMPR)=64.008 E(VDW )=15.187 E(CDIH)=35.210 E(NOE )=16.576 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1589.677 E(kin)=802.497 temperature=1000.830 | | Etotal =787.179 grad(E)=64.858 E(BOND)=263.740 E(ANGL)=362.794 | | E(IMPR)=82.177 E(VDW )=17.131 E(CDIH)=38.251 E(NOE )=23.086 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1589.867 E(kin)=812.826 temperature=1013.712 | | Etotal =777.041 grad(E)=65.479 E(BOND)=293.447 E(ANGL)=343.667 | | E(IMPR)=67.406 E(VDW )=16.071 E(CDIH)=33.365 E(NOE )=23.084 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1583.346 E(kin)=810.814 temperature=1011.202 | | Etotal =772.532 grad(E)=63.708 E(BOND)=272.959 E(ANGL)=361.390 | | E(IMPR)=83.094 E(VDW )=14.031 E(CDIH)=26.879 E(NOE )=14.179 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1588.554 E(kin)=811.844 temperature=1012.487 | | Etotal =776.710 grad(E)=63.852 E(BOND)=246.666 E(ANGL)=397.818 | | E(IMPR)=70.698 E(VDW )=12.019 E(CDIH)=29.883 E(NOE )=19.626 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1584.787 E(kin)=801.328 temperature=999.372 | | Etotal =783.459 grad(E)=64.178 E(BOND)=261.646 E(ANGL)=368.872 | | E(IMPR)=82.487 E(VDW )=11.596 E(CDIH)=29.810 E(NOE )=29.049 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1573.751 E(kin)=791.852 temperature=987.554 | | Etotal =781.899 grad(E)=63.272 E(BOND)=271.560 E(ANGL)=366.592 | | E(IMPR)=91.436 E(VDW )=12.551 E(CDIH)=23.963 E(NOE )=15.797 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1575.023 E(kin)=818.538 temperature=1020.835 | | Etotal =756.486 grad(E)=61.418 E(BOND)=224.035 E(ANGL)=393.103 | | E(IMPR)=79.221 E(VDW )=13.670 E(CDIH)=36.623 E(NOE )=9.833 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1598.351 E(kin)=802.067 temperature=1000.294 | | Etotal =796.285 grad(E)=65.900 E(BOND)=269.622 E(ANGL)=396.895 | | E(IMPR)=64.770 E(VDW )=15.299 E(CDIH)=32.403 E(NOE )=17.296 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1580.012 E(kin)=800.584 temperature=998.444 | | Etotal =779.428 grad(E)=62.320 E(BOND)=263.290 E(ANGL)=358.216 | | E(IMPR)=94.689 E(VDW )=13.389 E(CDIH)=29.373 E(NOE )=20.471 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1589.439 E(kin)=838.261 temperature=1045.433 | | Etotal =751.178 grad(E)=64.108 E(BOND)=257.073 E(ANGL)=331.160 | | E(IMPR)=88.553 E(VDW )=15.174 E(CDIH)=34.703 E(NOE )=24.516 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1601.666 E(kin)=817.995 temperature=1020.158 | | Etotal =783.671 grad(E)=68.191 E(BOND)=275.630 E(ANGL)=360.387 | | E(IMPR)=85.682 E(VDW )=15.033 E(CDIH)=28.027 E(NOE )=18.912 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1592.191 E(kin)=803.088 temperature=1001.568 | | Etotal =789.103 grad(E)=64.777 E(BOND)=244.774 E(ANGL)=398.363 | | E(IMPR)=86.666 E(VDW )=14.855 E(CDIH)=27.448 E(NOE )=16.997 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1596.252 E(kin)=808.449 temperature=1008.253 | | Etotal =787.802 grad(E)=66.025 E(BOND)=278.494 E(ANGL)=343.702 | | E(IMPR)=90.226 E(VDW )=15.824 E(CDIH)=30.371 E(NOE )=29.184 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1582.879 E(kin)=785.560 temperature=979.707 | | Etotal =797.319 grad(E)=66.059 E(BOND)=287.539 E(ANGL)=348.956 | | E(IMPR)=81.220 E(VDW )=15.906 E(CDIH)=42.407 E(NOE )=21.292 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1604.404 E(kin)=795.676 temperature=992.323 | | Etotal =808.728 grad(E)=64.356 E(BOND)=255.683 E(ANGL)=397.498 | | E(IMPR)=81.238 E(VDW )=17.081 E(CDIH)=43.907 E(NOE )=13.321 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1599.895 E(kin)=838.651 temperature=1045.919 | | Etotal =761.245 grad(E)=63.984 E(BOND)=255.612 E(ANGL)=369.157 | | E(IMPR)=70.179 E(VDW )=16.919 E(CDIH)=32.932 E(NOE )=16.446 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1608.888 E(kin)=755.795 temperature=942.586 | | Etotal =853.093 grad(E)=67.606 E(BOND)=308.871 E(ANGL)=405.175 | | E(IMPR)=70.059 E(VDW )=18.880 E(CDIH)=33.433 E(NOE )=16.675 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1629.125 E(kin)=821.939 temperature=1025.077 | | Etotal =807.186 grad(E)=65.702 E(BOND)=296.057 E(ANGL)=363.280 | | E(IMPR)=71.763 E(VDW )=20.430 E(CDIH)=32.998 E(NOE )=22.658 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1627.416 E(kin)=859.159 temperature=1071.495 | | Etotal =768.258 grad(E)=62.431 E(BOND)=239.728 E(ANGL)=366.655 | | E(IMPR)=89.953 E(VDW )=22.388 E(CDIH)=37.712 E(NOE )=11.822 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1603.852 E(kin)=834.860 temperature=1041.191 | | Etotal =768.992 grad(E)=66.757 E(BOND)=274.534 E(ANGL)=344.460 | | E(IMPR)=78.481 E(VDW )=19.817 E(CDIH)=42.103 E(NOE )=9.597 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1642.140 E(kin)=794.644 temperature=991.036 | | Etotal =847.496 grad(E)=65.456 E(BOND)=308.465 E(ANGL)=366.603 | | E(IMPR)=80.431 E(VDW )=19.913 E(CDIH)=44.836 E(NOE )=27.249 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1646.350 E(kin)=843.764 temperature=1052.296 | | Etotal =802.585 grad(E)=64.114 E(BOND)=258.769 E(ANGL)=368.074 | | E(IMPR)=93.644 E(VDW )=20.645 E(CDIH)=44.523 E(NOE )=16.930 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1656.755 E(kin)=813.641 temperature=1014.728 | | Etotal =843.114 grad(E)=67.898 E(BOND)=278.038 E(ANGL)=393.733 | | E(IMPR)=89.359 E(VDW )=21.669 E(CDIH)=41.331 E(NOE )=18.984 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1658.534 E(kin)=825.274 temperature=1029.236 | | Etotal =833.260 grad(E)=67.186 E(BOND)=280.734 E(ANGL)=389.844 | | E(IMPR)=78.763 E(VDW )=22.696 E(CDIH)=43.355 E(NOE )=17.868 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1661.627 E(kin)=769.938 temperature=960.224 | | Etotal =891.689 grad(E)=69.886 E(BOND)=306.334 E(ANGL)=411.091 | | E(IMPR)=84.791 E(VDW )=23.488 E(CDIH)=33.201 E(NOE )=32.784 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1642.819 E(kin)=834.073 temperature=1040.210 | | Etotal =808.747 grad(E)=65.564 E(BOND)=283.988 E(ANGL)=352.993 | | E(IMPR)=99.035 E(VDW )=21.112 E(CDIH)=34.489 E(NOE )=17.129 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1631.641 E(kin)=827.283 temperature=1031.741 | | Etotal =804.358 grad(E)=63.967 E(BOND)=268.059 E(ANGL)=376.641 | | E(IMPR)=94.742 E(VDW )=19.456 E(CDIH)=28.946 E(NOE )=16.515 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1635.184 E(kin)=807.285 temperature=1006.801 | | Etotal =827.899 grad(E)=65.531 E(BOND)=297.735 E(ANGL)=379.923 | | E(IMPR)=83.427 E(VDW )=19.529 E(CDIH)=28.673 E(NOE )=18.612 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1645.273 E(kin)=799.467 temperature=997.051 | | Etotal =845.807 grad(E)=66.783 E(BOND)=309.002 E(ANGL)=368.678 | | E(IMPR)=95.077 E(VDW )=18.135 E(CDIH)=31.383 E(NOE )=23.532 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1615.713 E(kin)=813.383 temperature=1014.406 | | Etotal =802.330 grad(E)=66.574 E(BOND)=276.958 E(ANGL)=369.505 | | E(IMPR)=78.705 E(VDW )=17.803 E(CDIH)=34.080 E(NOE )=25.279 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1646.749 E(kin)=813.454 temperature=1014.495 | | Etotal =833.295 grad(E)=64.936 E(BOND)=260.913 E(ANGL)=402.548 | | E(IMPR)=88.310 E(VDW )=18.865 E(CDIH)=36.791 E(NOE )=25.868 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1648.660 E(kin)=815.637 temperature=1017.218 | | Etotal =833.023 grad(E)=69.236 E(BOND)=294.908 E(ANGL)=394.077 | | E(IMPR)=66.720 E(VDW )=17.362 E(CDIH)=40.963 E(NOE )=18.992 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1644.161 E(kin)=773.840 temperature=965.091 | | Etotal =870.321 grad(E)=66.115 E(BOND)=241.667 E(ANGL)=456.067 | | E(IMPR)=92.861 E(VDW )=17.276 E(CDIH)=42.073 E(NOE )=20.377 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1635.551 E(kin)=776.831 temperature=968.820 | | Etotal =858.720 grad(E)=69.031 E(BOND)=256.651 E(ANGL)=444.387 | | E(IMPR)=82.068 E(VDW )=18.416 E(CDIH)=37.237 E(NOE )=19.961 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1619.690 E(kin)=853.042 temperature=1063.866 | | Etotal =766.648 grad(E)=63.110 E(BOND)=265.358 E(ANGL)=350.054 | | E(IMPR)=80.534 E(VDW )=17.232 E(CDIH)=33.287 E(NOE )=20.183 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1626.424 E(kin)=791.036 temperature=986.536 | | Etotal =835.389 grad(E)=65.820 E(BOND)=261.683 E(ANGL)=420.871 | | E(IMPR)=80.243 E(VDW )=18.661 E(CDIH)=34.435 E(NOE )=19.495 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1631.175 E(kin)=813.051 temperature=1013.992 | | Etotal =818.124 grad(E)=66.405 E(BOND)=253.836 E(ANGL)=395.637 | | E(IMPR)=88.244 E(VDW )=20.529 E(CDIH)=33.640 E(NOE )=26.238 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1597.772 E(kin)=809.381 temperature=1009.416 | | Etotal =788.391 grad(E)=65.181 E(BOND)=293.030 E(ANGL)=355.428 | | E(IMPR)=68.998 E(VDW )=19.657 E(CDIH)=32.572 E(NOE )=18.707 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1619.984 E(kin)=777.630 temperature=969.817 | | Etotal =842.355 grad(E)=66.561 E(BOND)=311.489 E(ANGL)=354.844 | | E(IMPR)=91.263 E(VDW )=18.681 E(CDIH)=35.812 E(NOE )=30.266 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1622.817 E(kin)=800.971 temperature=998.927 | | Etotal =821.846 grad(E)=66.831 E(BOND)=257.444 E(ANGL)=413.638 | | E(IMPR)=80.426 E(VDW )=17.645 E(CDIH)=36.247 E(NOE )=16.446 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1621.930 E(kin)=742.038 temperature=925.428 | | Etotal =879.892 grad(E)=67.800 E(BOND)=299.532 E(ANGL)=396.461 | | E(IMPR)=78.918 E(VDW )=18.147 E(CDIH)=56.754 E(NOE )=30.080 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1666.095 E(kin)=738.654 temperature=921.208 | | Etotal =927.441 grad(E)=69.710 E(BOND)=303.766 E(ANGL)=440.395 | | E(IMPR)=87.279 E(VDW )=20.808 E(CDIH)=55.453 E(NOE )=19.742 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1659.517 E(kin)=812.722 temperature=1013.582 | | Etotal =846.794 grad(E)=66.641 E(BOND)=293.048 E(ANGL)=388.903 | | E(IMPR)=78.970 E(VDW )=21.883 E(CDIH)=50.184 E(NOE )=13.806 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1626.900 E(kin)=812.626 temperature=1013.462 | | Etotal =814.274 grad(E)=66.170 E(BOND)=289.944 E(ANGL)=364.015 | | E(IMPR)=85.188 E(VDW )=19.091 E(CDIH)=45.595 E(NOE )=10.440 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1619.020 E(kin)=824.358 temperature=1028.094 | | Etotal =794.661 grad(E)=62.373 E(BOND)=268.238 E(ANGL)=369.550 | | E(IMPR)=79.533 E(VDW )=16.991 E(CDIH)=37.938 E(NOE )=22.411 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1626.288 E(kin)=847.483 temperature=1056.934 | | Etotal =778.805 grad(E)=60.313 E(BOND)=212.463 E(ANGL)=409.010 | | E(IMPR)=90.471 E(VDW )=14.796 E(CDIH)=35.021 E(NOE )=17.043 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1607.931 E(kin)=775.984 temperature=967.765 | | Etotal =831.947 grad(E)=66.578 E(BOND)=295.433 E(ANGL)=395.792 | | E(IMPR)=78.026 E(VDW )=14.133 E(CDIH)=31.219 E(NOE )=17.344 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1617.072 E(kin)=837.362 temperature=1044.312 | | Etotal =779.710 grad(E)=63.022 E(BOND)=262.604 E(ANGL)=376.661 | | E(IMPR)=89.067 E(VDW )=14.418 E(CDIH)=23.778 E(NOE )=13.181 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1587.477 E(kin)=824.202 temperature=1027.899 | | Etotal =763.275 grad(E)=62.787 E(BOND)=276.314 E(ANGL)=330.143 | | E(IMPR)=85.259 E(VDW )=16.346 E(CDIH)=30.078 E(NOE )=25.135 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1622.457 E(kin)=804.985 temperature=1003.933 | | Etotal =817.472 grad(E)=68.739 E(BOND)=271.190 E(ANGL)=416.002 | | E(IMPR)=67.256 E(VDW )=17.920 E(CDIH)=32.294 E(NOE )=12.810 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1610.469 E(kin)=803.201 temperature=1001.708 | | Etotal =807.268 grad(E)=65.638 E(BOND)=240.670 E(ANGL)=414.377 | | E(IMPR)=84.357 E(VDW )=18.574 E(CDIH)=40.647 E(NOE )=8.642 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1602.414 E(kin)=808.583 temperature=1008.420 | | Etotal =793.831 grad(E)=63.549 E(BOND)=262.616 E(ANGL)=382.370 | | E(IMPR)=85.674 E(VDW )=17.352 E(CDIH)=31.492 E(NOE )=14.328 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1579.672 E(kin)=799.096 temperature=996.588 | | Etotal =780.576 grad(E)=65.668 E(BOND)=282.467 E(ANGL)=358.818 | | E(IMPR)=71.357 E(VDW )=17.935 E(CDIH)=37.684 E(NOE )=12.315 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1606.348 E(kin)=787.711 temperature=982.390 | | Etotal =818.637 grad(E)=67.218 E(BOND)=285.256 E(ANGL)=365.606 | | E(IMPR)=96.745 E(VDW )=18.109 E(CDIH)=31.282 E(NOE )=21.640 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1598.836 E(kin)=780.809 temperature=973.782 | | Etotal =818.026 grad(E)=69.526 E(BOND)=270.599 E(ANGL)=376.856 | | E(IMPR)=97.218 E(VDW )=17.596 E(CDIH)=29.700 E(NOE )=26.057 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2863.658 E(kin)=812.434 temperature=1013.223 | | Etotal =2051.224 grad(E)=160.720 E(BOND)=257.483 E(ANGL)=911.281 | | E(IMPR)=804.778 E(VDW )=16.859 E(CDIH)=35.346 E(NOE )=25.476 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1817.891 E(kin)=858.209 temperature=1070.311 | | Etotal =959.682 grad(E)=103.886 E(BOND)=293.543 E(ANGL)=445.858 | | E(IMPR)=145.582 E(VDW )=16.264 E(CDIH)=37.354 E(NOE )=21.082 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1745.732 E(kin)=835.583 temperature=1042.092 | | Etotal =910.149 grad(E)=101.773 E(BOND)=248.492 E(ANGL)=420.085 | | E(IMPR)=174.358 E(VDW )=16.352 E(CDIH)=34.547 E(NOE )=16.315 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1741.594 E(kin)=826.334 temperature=1030.558 | | Etotal =915.261 grad(E)=104.590 E(BOND)=256.552 E(ANGL)=418.388 | | E(IMPR)=155.813 E(VDW )=16.366 E(CDIH)=38.787 E(NOE )=29.354 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1737.383 E(kin)=800.550 temperature=998.402 | | Etotal =936.833 grad(E)=102.775 E(BOND)=274.649 E(ANGL)=396.450 | | E(IMPR)=183.262 E(VDW )=16.031 E(CDIH)=44.533 E(NOE )=21.907 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1741.238 E(kin)=783.586 temperature=977.245 | | Etotal =957.652 grad(E)=110.049 E(BOND)=288.028 E(ANGL)=402.473 | | E(IMPR)=194.879 E(VDW )=15.637 E(CDIH)=42.934 E(NOE )=13.702 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1752.445 E(kin)=791.912 temperature=987.629 | | Etotal =960.533 grad(E)=112.944 E(BOND)=321.031 E(ANGL)=391.790 | | E(IMPR)=176.182 E(VDW )=15.863 E(CDIH)=40.798 E(NOE )=14.869 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1754.307 E(kin)=819.017 temperature=1021.433 | | Etotal =935.290 grad(E)=107.925 E(BOND)=254.571 E(ANGL)=441.566 | | E(IMPR)=158.090 E(VDW )=16.583 E(CDIH)=42.360 E(NOE )=22.120 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1769.161 E(kin)=773.951 temperature=965.229 | | Etotal =995.210 grad(E)=106.866 E(BOND)=308.238 E(ANGL)=435.553 | | E(IMPR)=152.939 E(VDW )=15.947 E(CDIH)=61.113 E(NOE )=21.421 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1784.028 E(kin)=810.219 temperature=1010.460 | | Etotal =973.809 grad(E)=109.826 E(BOND)=280.397 E(ANGL)=437.899 | | E(IMPR)=162.108 E(VDW )=14.948 E(CDIH)=59.863 E(NOE )=18.594 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1711.000 E(kin)=864.698 temperature=1078.403 | | Etotal =846.302 grad(E)=101.904 E(BOND)=238.810 E(ANGL)=396.403 | | E(IMPR)=131.426 E(VDW )=13.133 E(CDIH)=44.604 E(NOE )=21.927 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1739.878 E(kin)=769.872 temperature=960.142 | | Etotal =970.006 grad(E)=108.515 E(BOND)=279.110 E(ANGL)=447.875 | | E(IMPR)=168.210 E(VDW )=12.575 E(CDIH)=38.958 E(NOE )=23.278 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1719.483 E(kin)=783.127 temperature=976.672 | | Etotal =936.356 grad(E)=103.758 E(BOND)=297.139 E(ANGL)=431.693 | | E(IMPR)=142.766 E(VDW )=12.764 E(CDIH)=38.571 E(NOE )=13.423 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1731.942 E(kin)=865.398 temperature=1079.276 | | Etotal =866.544 grad(E)=99.558 E(BOND)=310.977 E(ANGL)=376.365 | | E(IMPR)=112.045 E(VDW )=13.058 E(CDIH)=42.103 E(NOE )=11.997 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1724.032 E(kin)=785.498 temperature=979.630 | | Etotal =938.534 grad(E)=106.201 E(BOND)=347.095 E(ANGL)=370.115 | | E(IMPR)=150.325 E(VDW )=13.709 E(CDIH)=39.339 E(NOE )=17.951 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1704.830 E(kin)=803.974 temperature=1002.672 | | Etotal =900.856 grad(E)=100.822 E(BOND)=296.436 E(ANGL)=397.433 | | E(IMPR)=140.415 E(VDW )=14.377 E(CDIH)=35.454 E(NOE )=16.740 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1712.727 E(kin)=858.881 temperature=1071.149 | | Etotal =853.846 grad(E)=98.077 E(BOND)=278.400 E(ANGL)=374.085 | | E(IMPR)=146.935 E(VDW )=13.661 E(CDIH)=29.794 E(NOE )=10.972 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1715.313 E(kin)=798.377 temperature=995.692 | | Etotal =916.936 grad(E)=102.722 E(BOND)=288.840 E(ANGL)=446.988 | | E(IMPR)=117.139 E(VDW )=13.633 E(CDIH)=27.000 E(NOE )=23.336 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1746.230 E(kin)=795.958 temperature=992.674 | | Etotal =950.272 grad(E)=100.485 E(BOND)=292.237 E(ANGL)=454.137 | | E(IMPR)=124.272 E(VDW )=13.868 E(CDIH)=34.872 E(NOE )=30.886 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1736.269 E(kin)=840.139 temperature=1047.775 | | Etotal =896.130 grad(E)=101.724 E(BOND)=282.706 E(ANGL)=423.825 | | E(IMPR)=121.069 E(VDW )=13.987 E(CDIH)=34.805 E(NOE )=19.738 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1730.390 E(kin)=828.583 temperature=1033.363 | | Etotal =901.808 grad(E)=100.563 E(BOND)=318.382 E(ANGL)=380.289 | | E(IMPR)=135.620 E(VDW )=13.312 E(CDIH)=40.852 E(NOE )=13.351 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1738.321 E(kin)=780.072 temperature=972.862 | | Etotal =958.249 grad(E)=99.841 E(BOND)=347.047 E(ANGL)=425.823 | | E(IMPR)=104.900 E(VDW )=13.800 E(CDIH)=46.477 E(NOE )=20.202 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1723.504 E(kin)=803.555 temperature=1002.149 | | Etotal =919.949 grad(E)=102.842 E(BOND)=321.429 E(ANGL)=445.590 | | E(IMPR)=89.758 E(VDW )=13.793 E(CDIH)=32.558 E(NOE )=16.822 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1725.287 E(kin)=845.191 temperature=1054.076 | | Etotal =880.095 grad(E)=100.873 E(BOND)=251.437 E(ANGL)=430.840 | | E(IMPR)=120.558 E(VDW )=14.222 E(CDIH)=26.723 E(NOE )=36.315 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1721.119 E(kin)=804.790 temperature=1003.690 | | Etotal =916.329 grad(E)=101.483 E(BOND)=317.981 E(ANGL)=406.701 | | E(IMPR)=130.353 E(VDW )=14.979 E(CDIH)=27.978 E(NOE )=18.338 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1702.987 E(kin)=799.316 temperature=996.862 | | Etotal =903.671 grad(E)=98.004 E(BOND)=301.772 E(ANGL)=432.080 | | E(IMPR)=108.609 E(VDW )=15.295 E(CDIH)=31.365 E(NOE )=14.550 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1728.482 E(kin)=737.013 temperature=919.162 | | Etotal =991.469 grad(E)=104.316 E(BOND)=332.928 E(ANGL)=475.113 | | E(IMPR)=108.848 E(VDW )=16.542 E(CDIH)=33.479 E(NOE )=24.559 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1725.322 E(kin)=753.780 temperature=940.073 | | Etotal =971.542 grad(E)=103.860 E(BOND)=333.031 E(ANGL)=470.908 | | E(IMPR)=93.281 E(VDW )=16.773 E(CDIH)=34.411 E(NOE )=23.137 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1720.566 E(kin)=800.740 temperature=998.639 | | Etotal =919.826 grad(E)=100.800 E(BOND)=268.285 E(ANGL)=449.671 | | E(IMPR)=128.962 E(VDW )=16.905 E(CDIH)=30.306 E(NOE )=25.697 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1710.344 E(kin)=803.140 temperature=1001.631 | | Etotal =907.204 grad(E)=98.401 E(BOND)=298.587 E(ANGL)=398.180 | | E(IMPR)=136.082 E(VDW )=18.179 E(CDIH)=36.833 E(NOE )=19.343 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1714.676 E(kin)=800.384 temperature=998.194 | | Etotal =914.292 grad(E)=95.150 E(BOND)=319.125 E(ANGL)=427.824 | | E(IMPR)=87.021 E(VDW )=19.085 E(CDIH)=38.544 E(NOE )=22.693 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1727.795 E(kin)=790.336 temperature=985.663 | | Etotal =937.459 grad(E)=97.987 E(BOND)=338.342 E(ANGL)=416.114 | | E(IMPR)=106.346 E(VDW )=18.409 E(CDIH)=45.804 E(NOE )=12.444 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1718.255 E(kin)=819.782 temperature=1022.387 | | Etotal =898.473 grad(E)=97.175 E(BOND)=312.021 E(ANGL)=382.030 | | E(IMPR)=121.272 E(VDW )=17.726 E(CDIH)=49.097 E(NOE )=16.327 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1716.888 E(kin)=831.574 temperature=1037.093 | | Etotal =885.314 grad(E)=97.731 E(BOND)=306.861 E(ANGL)=381.569 | | E(IMPR)=124.061 E(VDW )=17.720 E(CDIH)=36.381 E(NOE )=18.721 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1688.653 E(kin)=810.790 temperature=1011.172 | | Etotal =877.863 grad(E)=96.642 E(BOND)=320.918 E(ANGL)=395.079 | | E(IMPR)=100.625 E(VDW )=17.852 E(CDIH)=24.895 E(NOE )=18.494 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1710.315 E(kin)=804.962 temperature=1003.904 | | Etotal =905.353 grad(E)=101.454 E(BOND)=343.298 E(ANGL)=402.220 | | E(IMPR)=95.598 E(VDW )=18.520 E(CDIH)=30.059 E(NOE )=15.658 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1707.425 E(kin)=759.934 temperature=947.748 | | Etotal =947.490 grad(E)=100.773 E(BOND)=289.003 E(ANGL)=479.607 | | E(IMPR)=113.562 E(VDW )=17.982 E(CDIH)=29.529 E(NOE )=17.808 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1719.023 E(kin)=812.239 temperature=1012.980 | | Etotal =906.784 grad(E)=98.660 E(BOND)=314.321 E(ANGL)=415.742 | | E(IMPR)=100.252 E(VDW )=16.770 E(CDIH)=38.562 E(NOE )=21.136 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1741.236 E(kin)=800.257 temperature=998.036 | | Etotal =940.979 grad(E)=102.750 E(BOND)=294.972 E(ANGL)=469.742 | | E(IMPR)=100.817 E(VDW )=18.061 E(CDIH)=35.946 E(NOE )=21.442 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1693.199 E(kin)=813.664 temperature=1014.757 | | Etotal =879.535 grad(E)=92.815 E(BOND)=266.146 E(ANGL)=424.093 | | E(IMPR)=107.978 E(VDW )=17.809 E(CDIH)=36.848 E(NOE )=26.662 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1713.774 E(kin)=784.037 temperature=977.807 | | Etotal =929.737 grad(E)=101.754 E(BOND)=305.642 E(ANGL)=453.478 | | E(IMPR)=104.693 E(VDW )=16.321 E(CDIH)=32.553 E(NOE )=17.050 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1702.040 E(kin)=785.499 temperature=979.631 | | Etotal =916.542 grad(E)=97.440 E(BOND)=356.269 E(ANGL)=400.369 | | E(IMPR)=102.118 E(VDW )=15.039 E(CDIH)=31.588 E(NOE )=11.160 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1704.718 E(kin)=809.804 temperature=1009.943 | | Etotal =894.914 grad(E)=99.912 E(BOND)=323.711 E(ANGL)=408.306 | | E(IMPR)=91.238 E(VDW )=17.660 E(CDIH)=33.040 E(NOE )=20.959 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1717.921 E(kin)=773.365 temperature=964.498 | | Etotal =944.556 grad(E)=100.052 E(BOND)=357.300 E(ANGL)=403.972 | | E(IMPR)=121.247 E(VDW )=18.142 E(CDIH)=30.525 E(NOE )=13.371 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1702.752 E(kin)=818.730 temperature=1021.074 | | Etotal =884.023 grad(E)=99.901 E(BOND)=313.236 E(ANGL)=380.318 | | E(IMPR)=115.700 E(VDW )=17.097 E(CDIH)=42.948 E(NOE )=14.722 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1707.802 E(kin)=803.430 temperature=1001.994 | | Etotal =904.372 grad(E)=98.247 E(BOND)=295.262 E(ANGL)=415.001 | | E(IMPR)=117.379 E(VDW )=18.809 E(CDIH)=40.716 E(NOE )=17.205 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1726.007 E(kin)=768.948 temperature=958.989 | | Etotal =957.059 grad(E)=105.306 E(BOND)=295.812 E(ANGL)=448.785 | | E(IMPR)=127.984 E(VDW )=19.479 E(CDIH)=45.116 E(NOE )=19.884 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1714.251 E(kin)=817.973 temperature=1020.130 | | Etotal =896.278 grad(E)=101.468 E(BOND)=296.462 E(ANGL)=403.093 | | E(IMPR)=120.485 E(VDW )=18.962 E(CDIH)=40.713 E(NOE )=16.563 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1712.375 E(kin)=827.446 temperature=1031.944 | | Etotal =884.930 grad(E)=97.774 E(BOND)=257.112 E(ANGL)=434.533 | | E(IMPR)=104.617 E(VDW )=17.406 E(CDIH)=38.768 E(NOE )=32.493 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1727.480 E(kin)=829.812 temperature=1034.895 | | Etotal =897.669 grad(E)=104.321 E(BOND)=313.429 E(ANGL)=398.294 | | E(IMPR)=110.081 E(VDW )=17.960 E(CDIH)=32.716 E(NOE )=25.188 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1721.050 E(kin)=763.020 temperature=951.596 | | Etotal =958.030 grad(E)=102.701 E(BOND)=296.564 E(ANGL)=474.961 | | E(IMPR)=116.962 E(VDW )=17.384 E(CDIH)=31.299 E(NOE )=20.860 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1708.256 E(kin)=795.062 temperature=991.557 | | Etotal =913.195 grad(E)=104.119 E(BOND)=320.745 E(ANGL)=399.286 | | E(IMPR)=128.679 E(VDW )=15.942 E(CDIH)=31.989 E(NOE )=16.552 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1723.537 E(kin)=749.899 temperature=935.233 | | Etotal =973.638 grad(E)=110.517 E(BOND)=296.094 E(ANGL)=467.793 | | E(IMPR)=134.727 E(VDW )=16.239 E(CDIH)=38.266 E(NOE )=20.520 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1719.389 E(kin)=786.395 temperature=980.749 | | Etotal =932.994 grad(E)=101.268 E(BOND)=304.374 E(ANGL)=430.620 | | E(IMPR)=124.993 E(VDW )=18.139 E(CDIH)=37.738 E(NOE )=17.129 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1719.007 E(kin)=805.475 temperature=1004.544 | | Etotal =913.531 grad(E)=101.742 E(BOND)=337.839 E(ANGL)=403.000 | | E(IMPR)=108.399 E(VDW )=17.768 E(CDIH)=33.671 E(NOE )=12.854 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1727.396 E(kin)=782.710 temperature=976.153 | | Etotal =944.686 grad(E)=105.196 E(BOND)=324.057 E(ANGL)=420.983 | | E(IMPR)=130.881 E(VDW )=16.094 E(CDIH)=31.940 E(NOE )=20.732 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1706.720 E(kin)=825.975 temperature=1030.110 | | Etotal =880.745 grad(E)=101.822 E(BOND)=294.200 E(ANGL)=413.877 | | E(IMPR)=110.396 E(VDW )=15.837 E(CDIH)=24.462 E(NOE )=21.973 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1702.033 E(kin)=825.596 temperature=1029.638 | | Etotal =876.437 grad(E)=100.027 E(BOND)=312.791 E(ANGL)=391.525 | | E(IMPR)=106.685 E(VDW )=14.589 E(CDIH)=32.630 E(NOE )=18.217 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1695.630 E(kin)=803.042 temperature=1001.510 | | Etotal =892.587 grad(E)=100.743 E(BOND)=296.840 E(ANGL)=432.955 | | E(IMPR)=101.831 E(VDW )=13.736 E(CDIH)=31.513 E(NOE )=15.712 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1695.617 E(kin)=800.534 temperature=998.382 | | Etotal =895.083 grad(E)=100.685 E(BOND)=339.149 E(ANGL)=365.642 | | E(IMPR)=130.168 E(VDW )=14.164 E(CDIH)=28.031 E(NOE )=17.929 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1709.185 E(kin)=777.797 temperature=970.026 | | Etotal =931.387 grad(E)=102.271 E(BOND)=331.019 E(ANGL)=424.512 | | E(IMPR)=108.126 E(VDW )=14.839 E(CDIH)=32.300 E(NOE )=20.590 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1700.673 E(kin)=834.855 temperature=1041.186 | | Etotal =865.817 grad(E)=98.814 E(BOND)=290.361 E(ANGL)=391.926 | | E(IMPR)=119.954 E(VDW )=13.825 E(CDIH)=25.659 E(NOE )=24.093 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1721.778 E(kin)=806.741 temperature=1006.123 | | Etotal =915.036 grad(E)=104.662 E(BOND)=299.484 E(ANGL)=413.056 | | E(IMPR)=141.463 E(VDW )=14.937 E(CDIH)=29.699 E(NOE )=16.397 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1724.296 E(kin)=800.871 temperature=998.802 | | Etotal =923.424 grad(E)=101.272 E(BOND)=301.937 E(ANGL)=431.325 | | E(IMPR)=125.122 E(VDW )=15.247 E(CDIH)=34.302 E(NOE )=15.492 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1735.146 E(kin)=797.012 temperature=993.989 | | Etotal =938.135 grad(E)=104.211 E(BOND)=320.559 E(ANGL)=442.165 | | E(IMPR)=109.309 E(VDW )=16.201 E(CDIH)=34.288 E(NOE )=15.613 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1721.548 E(kin)=776.165 temperature=967.990 | | Etotal =945.383 grad(E)=104.540 E(BOND)=307.165 E(ANGL)=436.547 | | E(IMPR)=131.883 E(VDW )=17.834 E(CDIH)=32.505 E(NOE )=19.449 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1702.107 E(kin)=807.970 temperature=1007.656 | | Etotal =894.137 grad(E)=100.254 E(BOND)=305.241 E(ANGL)=411.621 | | E(IMPR)=110.540 E(VDW )=18.542 E(CDIH)=33.082 E(NOE )=15.111 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1727.242 E(kin)=781.587 temperature=974.752 | | Etotal =945.655 grad(E)=104.915 E(BOND)=310.275 E(ANGL)=422.237 | | E(IMPR)=148.001 E(VDW )=18.413 E(CDIH)=29.997 E(NOE )=16.732 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1729.272 E(kin)=786.083 temperature=980.359 | | Etotal =943.189 grad(E)=104.494 E(BOND)=302.526 E(ANGL)=415.172 | | E(IMPR)=159.961 E(VDW )=17.471 E(CDIH)=29.697 E(NOE )=18.362 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1723.608 E(kin)=786.359 temperature=980.704 | | Etotal =937.248 grad(E)=100.738 E(BOND)=281.707 E(ANGL)=443.568 | | E(IMPR)=124.566 E(VDW )=16.079 E(CDIH)=40.652 E(NOE )=30.678 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1719.997 E(kin)=858.479 temperature=1070.647 | | Etotal =861.519 grad(E)=94.467 E(BOND)=293.809 E(ANGL)=368.871 | | E(IMPR)=123.433 E(VDW )=15.621 E(CDIH)=38.848 E(NOE )=20.936 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1727.850 E(kin)=814.167 temperature=1015.384 | | Etotal =913.684 grad(E)=101.949 E(BOND)=306.848 E(ANGL)=412.013 | | E(IMPR)=122.350 E(VDW )=15.035 E(CDIH)=37.446 E(NOE )=19.991 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1718.527 E(kin)=801.649 temperature=999.772 | | Etotal =916.878 grad(E)=99.973 E(BOND)=325.052 E(ANGL)=420.731 | | E(IMPR)=104.213 E(VDW )=16.111 E(CDIH)=38.114 E(NOE )=12.657 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1726.854 E(kin)=793.988 temperature=990.219 | | Etotal =932.865 grad(E)=102.212 E(BOND)=307.972 E(ANGL)=411.249 | | E(IMPR)=132.224 E(VDW )=16.788 E(CDIH)=47.717 E(NOE )=16.915 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1710.492 E(kin)=792.086 temperature=987.846 | | Etotal =918.406 grad(E)=100.515 E(BOND)=288.971 E(ANGL)=420.358 | | E(IMPR)=132.783 E(VDW )=16.491 E(CDIH)=41.990 E(NOE )=17.814 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1748.770 E(kin)=808.073 temperature=1007.784 | | Etotal =940.697 grad(E)=104.737 E(BOND)=296.859 E(ANGL)=465.157 | | E(IMPR)=107.467 E(VDW )=16.296 E(CDIH)=44.136 E(NOE )=10.782 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1727.877 E(kin)=773.825 temperature=965.072 | | Etotal =954.052 grad(E)=100.820 E(BOND)=332.182 E(ANGL)=434.767 | | E(IMPR)=113.972 E(VDW )=17.899 E(CDIH)=43.229 E(NOE )=12.003 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1759.044 E(kin)=790.329 temperature=985.655 | | Etotal =968.714 grad(E)=102.152 E(BOND)=326.137 E(ANGL)=428.848 | | E(IMPR)=131.380 E(VDW )=18.997 E(CDIH)=39.941 E(NOE )=23.412 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1763.149 E(kin)=806.885 temperature=1006.302 | | Etotal =956.264 grad(E)=107.782 E(BOND)=295.057 E(ANGL)=449.942 | | E(IMPR)=134.118 E(VDW )=19.540 E(CDIH)=37.415 E(NOE )=20.192 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1740.414 E(kin)=829.099 temperature=1034.007 | | Etotal =911.315 grad(E)=100.238 E(BOND)=316.712 E(ANGL)=414.849 | | E(IMPR)=108.362 E(VDW )=20.254 E(CDIH)=34.706 E(NOE )=16.431 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1739.718 E(kin)=791.565 temperature=987.196 | | Etotal =948.153 grad(E)=102.817 E(BOND)=338.288 E(ANGL)=422.668 | | E(IMPR)=103.507 E(VDW )=20.141 E(CDIH)=35.689 E(NOE )=27.861 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1741.232 E(kin)=833.547 temperature=1039.554 | | Etotal =907.686 grad(E)=102.924 E(BOND)=279.507 E(ANGL)=436.415 | | E(IMPR)=115.853 E(VDW )=19.556 E(CDIH)=37.112 E(NOE )=19.244 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1762.655 E(kin)=777.287 temperature=969.390 | | Etotal =985.367 grad(E)=107.302 E(BOND)=335.788 E(ANGL)=427.506 | | E(IMPR)=142.256 E(VDW )=18.455 E(CDIH)=39.744 E(NOE )=21.619 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1761.751 E(kin)=765.942 temperature=955.241 | | Etotal =995.809 grad(E)=112.475 E(BOND)=296.475 E(ANGL)=484.556 | | E(IMPR)=129.224 E(VDW )=18.450 E(CDIH)=41.411 E(NOE )=25.692 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1710.580 E(kin)=818.798 temperature=1021.159 | | Etotal =891.783 grad(E)=102.052 E(BOND)=303.951 E(ANGL)=398.202 | | E(IMPR)=109.183 E(VDW )=17.658 E(CDIH)=36.258 E(NOE )=26.530 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1745.254 E(kin)=812.649 temperature=1013.491 | | Etotal =932.605 grad(E)=108.953 E(BOND)=321.684 E(ANGL)=414.170 | | E(IMPR)=127.316 E(VDW )=15.827 E(CDIH)=38.611 E(NOE )=14.997 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1761.320 E(kin)=759.860 temperature=947.656 | | Etotal =1001.460 grad(E)=112.167 E(BOND)=309.660 E(ANGL)=501.708 | | E(IMPR)=118.650 E(VDW )=14.980 E(CDIH)=37.447 E(NOE )=19.016 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1707.494 E(kin)=803.182 temperature=1001.684 | | Etotal =904.312 grad(E)=102.367 E(BOND)=303.594 E(ANGL)=401.517 | | E(IMPR)=128.473 E(VDW )=14.925 E(CDIH)=35.199 E(NOE )=20.605 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1702.967 E(kin)=838.481 temperature=1045.707 | | Etotal =864.486 grad(E)=99.509 E(BOND)=276.638 E(ANGL)=426.615 | | E(IMPR)=98.206 E(VDW )=15.877 E(CDIH)=30.977 E(NOE )=16.173 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1729.090 E(kin)=768.427 temperature=958.339 | | Etotal =960.664 grad(E)=107.497 E(BOND)=335.876 E(ANGL)=421.433 | | E(IMPR)=137.350 E(VDW )=15.884 E(CDIH)=29.438 E(NOE )=20.682 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1718.744 E(kin)=812.740 temperature=1013.605 | | Etotal =906.004 grad(E)=100.772 E(BOND)=275.591 E(ANGL)=439.411 | | E(IMPR)=114.835 E(VDW )=15.697 E(CDIH)=30.704 E(NOE )=29.765 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1725.218 E(kin)=789.483 temperature=984.600 | | Etotal =935.735 grad(E)=106.217 E(BOND)=347.710 E(ANGL)=379.270 | | E(IMPR)=138.083 E(VDW )=16.465 E(CDIH)=30.389 E(NOE )=23.817 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1725.776 E(kin)=775.129 temperature=966.698 | | Etotal =950.647 grad(E)=106.562 E(BOND)=333.366 E(ANGL)=413.282 | | E(IMPR)=139.687 E(VDW )=15.738 E(CDIH)=31.468 E(NOE )=17.106 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1712.097 E(kin)=794.574 temperature=990.949 | | Etotal =917.523 grad(E)=99.587 E(BOND)=289.120 E(ANGL)=454.710 | | E(IMPR)=114.601 E(VDW )=15.863 E(CDIH)=26.968 E(NOE )=16.260 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1725.962 E(kin)=774.745 temperature=966.219 | | Etotal =951.217 grad(E)=103.570 E(BOND)=309.755 E(ANGL)=447.046 | | E(IMPR)=127.275 E(VDW )=16.933 E(CDIH)=31.549 E(NOE )=18.659 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1717.491 E(kin)=763.293 temperature=951.937 | | Etotal =954.198 grad(E)=103.459 E(BOND)=305.059 E(ANGL)=477.991 | | E(IMPR)=107.549 E(VDW )=17.140 E(CDIH)=27.675 E(NOE )=18.784 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1700.640 E(kin)=812.926 temperature=1013.836 | | Etotal =887.714 grad(E)=100.365 E(BOND)=323.165 E(ANGL)=397.733 | | E(IMPR)=95.289 E(VDW )=16.773 E(CDIH)=28.023 E(NOE )=26.730 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1718.778 E(kin)=813.954 temperature=1015.119 | | Etotal =904.823 grad(E)=100.517 E(BOND)=323.611 E(ANGL)=393.596 | | E(IMPR)=110.395 E(VDW )=16.051 E(CDIH)=29.947 E(NOE )=31.224 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1712.737 E(kin)=752.283 temperature=938.206 | | Etotal =960.454 grad(E)=100.204 E(BOND)=338.600 E(ANGL)=436.814 | | E(IMPR)=121.965 E(VDW )=15.972 E(CDIH)=28.851 E(NOE )=18.251 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1723.608 E(kin)=764.135 temperature=952.988 | | Etotal =959.472 grad(E)=106.396 E(BOND)=321.633 E(ANGL)=434.404 | | E(IMPR)=128.351 E(VDW )=16.322 E(CDIH)=37.177 E(NOE )=21.585 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1739.286 E(kin)=800.078 temperature=997.813 | | Etotal =939.208 grad(E)=107.671 E(BOND)=298.234 E(ANGL)=443.444 | | E(IMPR)=122.737 E(VDW )=16.748 E(CDIH)=36.703 E(NOE )=21.341 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1716.539 E(kin)=819.041 temperature=1021.463 | | Etotal =897.497 grad(E)=101.263 E(BOND)=352.079 E(ANGL)=385.497 | | E(IMPR)=96.559 E(VDW )=17.515 E(CDIH)=31.906 E(NOE )=13.941 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1727.512 E(kin)=766.023 temperature=955.342 | | Etotal =961.489 grad(E)=102.983 E(BOND)=304.372 E(ANGL)=463.339 | | E(IMPR)=121.535 E(VDW )=17.492 E(CDIH)=39.498 E(NOE )=15.253 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1722.054 E(kin)=813.643 temperature=1014.731 | | Etotal =908.411 grad(E)=104.381 E(BOND)=301.737 E(ANGL)=417.822 | | E(IMPR)=118.382 E(VDW )=16.687 E(CDIH)=36.570 E(NOE )=17.214 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1706.167 E(kin)=803.955 temperature=1002.648 | | Etotal =902.212 grad(E)=105.501 E(BOND)=267.386 E(ANGL)=402.367 | | E(IMPR)=169.769 E(VDW )=14.632 E(CDIH)=29.666 E(NOE )=18.392 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1715.538 E(kin)=797.927 temperature=995.131 | | Etotal =917.611 grad(E)=102.328 E(BOND)=338.014 E(ANGL)=392.058 | | E(IMPR)=121.044 E(VDW )=13.310 E(CDIH)=28.717 E(NOE )=24.469 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1713.110 E(kin)=841.134 temperature=1049.016 | | Etotal =871.975 grad(E)=100.679 E(BOND)=278.312 E(ANGL)=408.708 | | E(IMPR)=109.203 E(VDW )=14.657 E(CDIH)=34.864 E(NOE )=26.232 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1732.224 E(kin)=784.464 temperature=978.340 | | Etotal =947.760 grad(E)=106.580 E(BOND)=322.571 E(ANGL)=436.023 | | E(IMPR)=113.372 E(VDW )=14.856 E(CDIH)=40.703 E(NOE )=20.236 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1733.808 E(kin)=787.207 temperature=981.761 | | Etotal =946.600 grad(E)=105.361 E(BOND)=325.392 E(ANGL)=432.780 | | E(IMPR)=121.574 E(VDW )=16.098 E(CDIH)=36.310 E(NOE )=14.446 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1728.999 E(kin)=828.691 temperature=1033.497 | | Etotal =900.308 grad(E)=103.471 E(BOND)=294.475 E(ANGL)=413.693 | | E(IMPR)=127.785 E(VDW )=16.468 E(CDIH)=35.949 E(NOE )=11.938 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1717.826 E(kin)=770.125 temperature=960.457 | | Etotal =947.701 grad(E)=103.786 E(BOND)=317.913 E(ANGL)=430.006 | | E(IMPR)=133.659 E(VDW )=16.034 E(CDIH)=34.555 E(NOE )=15.534 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1701.381 E(kin)=779.032 temperature=971.565 | | Etotal =922.349 grad(E)=101.374 E(BOND)=311.131 E(ANGL)=436.459 | | E(IMPR)=109.568 E(VDW )=17.203 E(CDIH)=32.834 E(NOE )=15.154 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1700.196 E(kin)=829.928 temperature=1035.041 | | Etotal =870.268 grad(E)=97.094 E(BOND)=316.348 E(ANGL)=384.118 | | E(IMPR)=104.299 E(VDW )=18.994 E(CDIH)=32.990 E(NOE )=13.518 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1716.727 E(kin)=786.829 temperature=981.290 | | Etotal =929.898 grad(E)=101.857 E(BOND)=320.354 E(ANGL)=435.419 | | E(IMPR)=109.495 E(VDW )=17.659 E(CDIH)=26.934 E(NOE )=20.037 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1729.186 E(kin)=804.133 temperature=1002.870 | | Etotal =925.053 grad(E)=98.146 E(BOND)=280.387 E(ANGL)=444.024 | | E(IMPR)=134.633 E(VDW )=18.593 E(CDIH)=25.884 E(NOE )=21.532 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1714.295 E(kin)=773.463 temperature=964.621 | | Etotal =940.832 grad(E)=101.810 E(BOND)=389.668 E(ANGL)=381.390 | | E(IMPR)=99.067 E(VDW )=19.258 E(CDIH)=34.354 E(NOE )=17.094 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1704.976 E(kin)=826.156 temperature=1030.337 | | Etotal =878.820 grad(E)=96.741 E(BOND)=312.927 E(ANGL)=382.907 | | E(IMPR)=109.807 E(VDW )=17.777 E(CDIH)=39.406 E(NOE )=15.996 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1716.828 E(kin)=787.419 temperature=982.025 | | Etotal =929.409 grad(E)=101.244 E(BOND)=342.638 E(ANGL)=418.144 | | E(IMPR)=107.980 E(VDW )=15.912 E(CDIH)=32.792 E(NOE )=11.943 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1705.523 E(kin)=803.206 temperature=1001.714 | | Etotal =902.317 grad(E)=102.900 E(BOND)=289.953 E(ANGL)=416.685 | | E(IMPR)=133.929 E(VDW )=16.643 E(CDIH)=35.373 E(NOE )=9.733 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1707.710 E(kin)=800.573 temperature=998.431 | | Etotal =907.137 grad(E)=98.894 E(BOND)=296.393 E(ANGL)=431.967 | | E(IMPR)=102.960 E(VDW )=17.001 E(CDIH)=35.504 E(NOE )=23.312 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1688.628 E(kin)=780.420 temperature=973.296 | | Etotal =908.208 grad(E)=99.230 E(BOND)=300.033 E(ANGL)=424.833 | | E(IMPR)=116.397 E(VDW )=16.155 E(CDIH)=27.240 E(NOE )=23.550 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1744.184 E(kin)=783.969 temperature=977.723 | | Etotal =960.215 grad(E)=104.200 E(BOND)=329.211 E(ANGL)=434.662 | | E(IMPR)=116.555 E(VDW )=15.607 E(CDIH)=27.990 E(NOE )=36.189 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1722.085 E(kin)=822.860 temperature=1026.226 | | Etotal =899.225 grad(E)=100.417 E(BOND)=312.017 E(ANGL)=383.139 | | E(IMPR)=126.770 E(VDW )=16.380 E(CDIH)=30.335 E(NOE )=30.584 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1729.811 E(kin)=782.087 temperature=975.375 | | Etotal =947.725 grad(E)=104.886 E(BOND)=342.092 E(ANGL)=428.838 | | E(IMPR)=108.279 E(VDW )=16.755 E(CDIH)=29.416 E(NOE )=22.345 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1718.290 E(kin)=840.429 temperature=1048.137 | | Etotal =877.861 grad(E)=99.405 E(BOND)=288.743 E(ANGL)=403.712 | | E(IMPR)=105.652 E(VDW )=17.129 E(CDIH)=27.173 E(NOE )=35.453 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1727.597 E(kin)=830.268 temperature=1035.464 | | Etotal =897.330 grad(E)=100.368 E(BOND)=292.345 E(ANGL)=416.105 | | E(IMPR)=109.253 E(VDW )=16.261 E(CDIH)=26.401 E(NOE )=36.965 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1711.986 E(kin)=778.791 temperature=971.265 | | Etotal =933.195 grad(E)=101.218 E(BOND)=344.929 E(ANGL)=404.847 | | E(IMPR)=110.958 E(VDW )=17.228 E(CDIH)=26.533 E(NOE )=28.700 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1728.047 E(kin)=758.081 temperature=945.437 | | Etotal =969.966 grad(E)=101.460 E(BOND)=319.757 E(ANGL)=443.738 | | E(IMPR)=120.237 E(VDW )=18.315 E(CDIH)=26.320 E(NOE )=41.600 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1720.607 E(kin)=811.316 temperature=1011.829 | | Etotal =909.290 grad(E)=102.312 E(BOND)=292.916 E(ANGL)=426.716 | | E(IMPR)=123.473 E(VDW )=17.375 E(CDIH)=23.618 E(NOE )=25.192 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1715.012 E(kin)=795.826 temperature=992.511 | | Etotal =919.185 grad(E)=101.075 E(BOND)=320.531 E(ANGL)=407.498 | | E(IMPR)=128.014 E(VDW )=17.619 E(CDIH)=27.938 E(NOE )=17.585 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1694.665 E(kin)=819.651 temperature=1022.223 | | Etotal =875.015 grad(E)=95.202 E(BOND)=267.567 E(ANGL)=414.818 | | E(IMPR)=130.374 E(VDW )=19.667 E(CDIH)=29.509 E(NOE )=13.080 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1728.085 E(kin)=826.801 temperature=1031.140 | | Etotal =901.284 grad(E)=99.660 E(BOND)=307.903 E(ANGL)=412.284 | | E(IMPR)=105.202 E(VDW )=19.652 E(CDIH)=35.269 E(NOE )=20.974 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1721.190 E(kin)=761.318 temperature=949.474 | | Etotal =959.871 grad(E)=104.496 E(BOND)=300.321 E(ANGL)=476.728 | | E(IMPR)=118.430 E(VDW )=18.297 E(CDIH)=33.725 E(NOE )=12.370 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1692.253 E(kin)=778.134 temperature=970.446 | | Etotal =914.118 grad(E)=97.602 E(BOND)=316.715 E(ANGL)=389.325 | | E(IMPR)=133.722 E(VDW )=18.674 E(CDIH)=33.079 E(NOE )=22.603 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3024.273 E(kin)=806.550 temperature=1005.885 | | Etotal =2217.722 grad(E)=115.506 E(BOND)=279.510 E(ANGL)=426.934 | | E(IMPR)=122.888 E(VDW )=13.606 E(CDIH)=1354.369 E(NOE )=20.414 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1583.715 E(kin)=759.585 temperature=947.312 | | Etotal =824.130 grad(E)=77.746 E(BOND)=196.514 E(ANGL)=370.553 | | E(IMPR)=94.836 E(VDW )=20.009 E(CDIH)=82.964 E(NOE )=59.254 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997171 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1590.931 E(kin)=759.585 temperature=947.312 | | Etotal =831.346 grad(E)=77.750 E(BOND)=196.514 E(ANGL)=370.553 | | E(IMPR)=94.836 E(VDW )=27.225 E(CDIH)=82.964 E(NOE )=59.254 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1438.456 E(kin)=692.014 temperature=863.042 | | Etotal =746.442 grad(E)=71.446 E(BOND)=242.126 E(ANGL)=299.089 | | E(IMPR)=85.400 E(VDW )=8.381 E(CDIH)=31.595 E(NOE )=79.852 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958935 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1440.958 E(kin)=692.014 temperature=863.042 | | Etotal =748.944 grad(E)=71.445 E(BOND)=242.126 E(ANGL)=299.089 | | E(IMPR)=85.400 E(VDW )=10.883 E(CDIH)=31.595 E(NOE )=79.852 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1448.415 E(kin)=700.960 temperature=874.199 | | Etotal =747.455 grad(E)=73.131 E(BOND)=178.603 E(ANGL)=390.213 | | E(IMPR)=78.536 E(VDW )=22.194 E(CDIH)=36.317 E(NOE )=41.593 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02847 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1456.049 E(kin)=700.960 temperature=874.199 | | Etotal =755.089 grad(E)=73.135 E(BOND)=178.603 E(ANGL)=390.213 | | E(IMPR)=78.536 E(VDW )=29.828 E(CDIH)=36.317 E(NOE )=41.593 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1349.020 E(kin)=657.452 temperature=819.937 | | Etotal =691.568 grad(E)=73.232 E(BOND)=198.431 E(ANGL)=290.432 | | E(IMPR)=87.741 E(VDW )=29.656 E(CDIH)=32.697 E(NOE )=52.610 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02492 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1358.975 E(kin)=657.452 temperature=819.937 | | Etotal =701.524 grad(E)=73.239 E(BOND)=198.431 E(ANGL)=290.432 | | E(IMPR)=87.741 E(VDW )=39.611 E(CDIH)=32.697 E(NOE )=52.610 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1281.316 E(kin)=610.891 temperature=761.869 | | Etotal =670.425 grad(E)=75.017 E(BOND)=188.665 E(ANGL)=284.271 | | E(IMPR)=77.207 E(VDW )=26.650 E(CDIH)=23.008 E(NOE )=70.625 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01583 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1289.809 E(kin)=610.891 temperature=761.869 | | Etotal =678.919 grad(E)=75.021 E(BOND)=188.665 E(ANGL)=284.271 | | E(IMPR)=77.207 E(VDW )=35.143 E(CDIH)=23.008 E(NOE )=70.625 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1260.931 E(kin)=584.820 temperature=729.355 | | Etotal =676.111 grad(E)=78.255 E(BOND)=201.688 E(ANGL)=262.703 | | E(IMPR)=85.384 E(VDW )=27.559 E(CDIH)=12.663 E(NOE )=86.114 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04194 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1269.432 E(kin)=584.820 temperature=729.355 | | Etotal =684.612 grad(E)=78.263 E(BOND)=201.688 E(ANGL)=262.703 | | E(IMPR)=85.384 E(VDW )=36.061 E(CDIH)=12.663 E(NOE )=86.114 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1104.355 E(kin)=536.817 temperature=669.489 | | Etotal =567.537 grad(E)=69.315 E(BOND)=151.110 E(ANGL)=266.198 | | E(IMPR)=55.613 E(VDW )=25.825 E(CDIH)=24.794 E(NOE )=43.997 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02998 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1111.414 E(kin)=536.817 temperature=669.489 | | Etotal =574.596 grad(E)=69.327 E(BOND)=151.110 E(ANGL)=266.198 | | E(IMPR)=55.613 E(VDW )=32.884 E(CDIH)=24.794 E(NOE )=43.997 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1037.659 E(kin)=466.054 temperature=581.236 | | Etotal =571.605 grad(E)=70.556 E(BOND)=160.095 E(ANGL)=257.821 | | E(IMPR)=65.648 E(VDW )=23.773 E(CDIH)=17.697 E(NOE )=46.571 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968727 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1043.780 E(kin)=466.054 temperature=581.236 | | Etotal =577.726 grad(E)=70.560 E(BOND)=160.095 E(ANGL)=257.821 | | E(IMPR)=65.648 E(VDW )=29.894 E(CDIH)=17.697 E(NOE )=46.571 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=968.461 E(kin)=447.327 temperature=557.881 | | Etotal =521.134 grad(E)=69.759 E(BOND)=139.116 E(ANGL)=239.847 | | E(IMPR)=54.579 E(VDW )=23.196 E(CDIH)=23.122 E(NOE )=41.274 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01433 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=973.820 E(kin)=447.327 temperature=557.881 | | Etotal =526.493 grad(E)=69.775 E(BOND)=139.116 E(ANGL)=239.847 | | E(IMPR)=54.579 E(VDW )=28.554 E(CDIH)=23.122 E(NOE )=41.274 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=909.466 E(kin)=397.661 temperature=495.941 | | Etotal =511.805 grad(E)=70.318 E(BOND)=142.827 E(ANGL)=203.055 | | E(IMPR)=65.657 E(VDW )=24.135 E(CDIH)=37.650 E(NOE )=38.481 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991882 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=914.486 E(kin)=397.661 temperature=495.941 | | Etotal =516.825 grad(E)=70.337 E(BOND)=142.827 E(ANGL)=203.055 | | E(IMPR)=65.657 E(VDW )=29.155 E(CDIH)=37.650 E(NOE )=38.481 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=834.591 E(kin)=367.447 temperature=458.260 | | Etotal =467.144 grad(E)=66.520 E(BOND)=116.427 E(ANGL)=186.847 | | E(IMPR)=57.301 E(VDW )=25.835 E(CDIH)=24.517 E(NOE )=56.216 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01836 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=839.477 E(kin)=367.447 temperature=458.260 | | Etotal =472.030 grad(E)=66.528 E(BOND)=116.427 E(ANGL)=186.847 | | E(IMPR)=57.301 E(VDW )=30.721 E(CDIH)=24.517 E(NOE )=56.216 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=758.984 E(kin)=306.999 temperature=382.872 | | Etotal =451.986 grad(E)=63.288 E(BOND)=119.656 E(ANGL)=177.179 | | E(IMPR)=43.698 E(VDW )=34.197 E(CDIH)=22.372 E(NOE )=54.884 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.957180 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=765.630 E(kin)=306.999 temperature=382.872 | | Etotal =458.632 grad(E)=63.330 E(BOND)=119.656 E(ANGL)=177.179 | | E(IMPR)=43.698 E(VDW )=40.843 E(CDIH)=22.372 E(NOE )=54.884 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=671.392 E(kin)=288.798 temperature=360.172 | | Etotal =382.594 grad(E)=60.907 E(BOND)=95.684 E(ANGL)=161.461 | | E(IMPR)=37.110 E(VDW )=21.226 E(CDIH)=11.665 E(NOE )=55.448 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02906 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=673.824 E(kin)=288.798 temperature=360.172 | | Etotal =385.027 grad(E)=60.935 E(BOND)=95.684 E(ANGL)=161.461 | | E(IMPR)=37.110 E(VDW )=23.659 E(CDIH)=11.665 E(NOE )=55.448 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=596.618 E(kin)=240.551 temperature=300.001 | | Etotal =356.068 grad(E)=56.285 E(BOND)=93.086 E(ANGL)=142.296 | | E(IMPR)=36.138 E(VDW )=12.959 E(CDIH)=8.028 E(NOE )=63.560 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00000 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=596.822 E(kin)=240.551 temperature=300.001 | | Etotal =356.271 grad(E)=56.277 E(BOND)=93.086 E(ANGL)=142.296 | | E(IMPR)=36.138 E(VDW )=13.163 E(CDIH)=8.028 E(NOE )=63.560 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=511.192 E(kin)=197.606 temperature=246.443 | | Etotal =313.586 grad(E)=49.353 E(BOND)=67.961 E(ANGL)=131.729 | | E(IMPR)=28.960 E(VDW )=12.978 E(CDIH)=9.892 E(NOE )=62.065 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985774 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=511.266 E(kin)=197.606 temperature=246.443 | | Etotal =313.660 grad(E)=49.340 E(BOND)=67.961 E(ANGL)=131.729 | | E(IMPR)=28.960 E(VDW )=13.052 E(CDIH)=9.892 E(NOE )=62.065 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=434.790 E(kin)=153.002 temperature=190.815 | | Etotal =281.788 grad(E)=45.700 E(BOND)=59.210 E(ANGL)=100.247 | | E(IMPR)=30.523 E(VDW )=10.194 E(CDIH)=13.104 E(NOE )=68.510 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.954077 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=433.661 E(kin)=153.002 temperature=190.815 | | Etotal =280.659 grad(E)=45.719 E(BOND)=59.210 E(ANGL)=100.247 | | E(IMPR)=30.523 E(VDW )=9.065 E(CDIH)=13.104 E(NOE )=68.510 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=350.663 E(kin)=122.602 temperature=152.903 | | Etotal =228.061 grad(E)=39.957 E(BOND)=50.354 E(ANGL)=78.441 | | E(IMPR)=18.177 E(VDW )=7.668 E(CDIH)=9.796 E(NOE )=63.625 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01935 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=349.515 E(kin)=122.602 temperature=152.903 | | Etotal =226.913 grad(E)=39.962 E(BOND)=50.354 E(ANGL)=78.441 | | E(IMPR)=18.177 E(VDW )=6.520 E(CDIH)=9.796 E(NOE )=63.625 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.456 E(kin)=83.191 temperature=103.751 | | Etotal =179.265 grad(E)=31.894 E(BOND)=29.466 E(ANGL)=60.132 | | E(IMPR)=12.865 E(VDW )=2.850 E(CDIH)=9.582 E(NOE )=64.369 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03751 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =129.842 grad(E)=2.937 E(BOND)=4.779 E(ANGL)=21.126 | | E(IMPR)=4.090 E(VDW )=25.544 E(CDIH)=8.781 E(NOE )=65.522 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =124.882 grad(E)=2.008 E(BOND)=4.211 E(ANGL)=19.908 | | E(IMPR)=3.372 E(VDW )=22.248 E(CDIH)=7.538 E(NOE )=67.605 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =121.753 grad(E)=1.829 E(BOND)=3.834 E(ANGL)=19.230 | | E(IMPR)=3.127 E(VDW )=20.030 E(CDIH)=7.980 E(NOE )=67.553 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =119.858 grad(E)=1.634 E(BOND)=4.050 E(ANGL)=19.151 | | E(IMPR)=3.012 E(VDW )=17.927 E(CDIH)=8.138 E(NOE )=67.579 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.120 grad(E)=1.784 E(BOND)=4.024 E(ANGL)=19.029 | | E(IMPR)=3.172 E(VDW )=16.838 E(CDIH)=7.786 E(NOE )=67.271 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =116.555 grad(E)=0.940 E(BOND)=3.660 E(ANGL)=19.013 | | E(IMPR)=3.022 E(VDW )=15.755 E(CDIH)=7.579 E(NOE )=67.526 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =115.824 grad(E)=0.751 E(BOND)=3.497 E(ANGL)=18.299 | | E(IMPR)=3.202 E(VDW )=15.425 E(CDIH)=8.096 E(NOE )=67.306 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.437 grad(E)=0.692 E(BOND)=3.645 E(ANGL)=18.415 | | E(IMPR)=3.192 E(VDW )=15.371 E(CDIH)=8.243 E(NOE )=66.572 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =115.143 grad(E)=0.585 E(BOND)=3.539 E(ANGL)=18.238 | | E(IMPR)=3.132 E(VDW )=15.299 E(CDIH)=8.207 E(NOE )=66.728 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =114.806 grad(E)=0.769 E(BOND)=3.590 E(ANGL)=18.372 | | E(IMPR)=3.098 E(VDW )=15.069 E(CDIH)=8.269 E(NOE )=66.408 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =114.365 grad(E)=0.736 E(BOND)=3.549 E(ANGL)=18.232 | | E(IMPR)=3.219 E(VDW )=15.027 E(CDIH)=8.333 E(NOE )=66.006 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =114.055 grad(E)=0.507 E(BOND)=3.418 E(ANGL)=17.896 | | E(IMPR)=3.184 E(VDW )=15.096 E(CDIH)=8.310 E(NOE )=66.152 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =113.704 grad(E)=0.790 E(BOND)=3.330 E(ANGL)=17.554 | | E(IMPR)=3.166 E(VDW )=15.158 E(CDIH)=8.407 E(NOE )=66.089 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =113.211 grad(E)=0.776 E(BOND)=3.488 E(ANGL)=17.753 | | E(IMPR)=3.154 E(VDW )=15.005 E(CDIH)=8.709 E(NOE )=65.102 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.017 grad(E)=0.424 E(BOND)=3.517 E(ANGL)=17.735 | | E(IMPR)=3.187 E(VDW )=15.038 E(CDIH)=8.574 E(NOE )=64.967 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =112.816 grad(E)=0.364 E(BOND)=3.571 E(ANGL)=17.997 | | E(IMPR)=3.251 E(VDW )=14.836 E(CDIH)=8.411 E(NOE )=64.750 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =112.666 grad(E)=0.362 E(BOND)=3.472 E(ANGL)=17.927 | | E(IMPR)=3.229 E(VDW )=14.720 E(CDIH)=8.325 E(NOE )=64.992 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.521 grad(E)=0.460 E(BOND)=3.391 E(ANGL)=17.747 | | E(IMPR)=3.158 E(VDW )=14.803 E(CDIH)=8.178 E(NOE )=65.244 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =112.401 grad(E)=0.367 E(BOND)=3.429 E(ANGL)=17.586 | | E(IMPR)=3.088 E(VDW )=14.764 E(CDIH)=8.155 E(NOE )=65.379 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.315 grad(E)=0.321 E(BOND)=3.336 E(ANGL)=17.556 | | E(IMPR)=3.141 E(VDW )=14.854 E(CDIH)=8.145 E(NOE )=65.283 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.213 grad(E)=0.339 E(BOND)=3.396 E(ANGL)=17.697 | | E(IMPR)=3.145 E(VDW )=14.835 E(CDIH)=8.126 E(NOE )=65.014 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =112.060 grad(E)=0.355 E(BOND)=3.418 E(ANGL)=17.719 | | E(IMPR)=3.201 E(VDW )=14.721 E(CDIH)=8.069 E(NOE )=64.931 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.920 grad(E)=0.395 E(BOND)=3.364 E(ANGL)=17.720 | | E(IMPR)=3.115 E(VDW )=14.705 E(CDIH)=8.127 E(NOE )=64.889 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.773 grad(E)=0.475 E(BOND)=3.392 E(ANGL)=17.776 | | E(IMPR)=3.147 E(VDW )=14.884 E(CDIH)=8.170 E(NOE )=64.404 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =111.611 grad(E)=0.463 E(BOND)=3.434 E(ANGL)=17.974 | | E(IMPR)=3.214 E(VDW )=15.008 E(CDIH)=8.244 E(NOE )=63.738 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.365 grad(E)=0.603 E(BOND)=3.290 E(ANGL)=18.015 | | E(IMPR)=3.170 E(VDW )=14.983 E(CDIH)=8.377 E(NOE )=63.530 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =111.195 grad(E)=0.403 E(BOND)=3.298 E(ANGL)=18.114 | | E(IMPR)=3.217 E(VDW )=14.975 E(CDIH)=8.448 E(NOE )=63.142 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =111.002 grad(E)=0.353 E(BOND)=3.327 E(ANGL)=18.029 | | E(IMPR)=3.266 E(VDW )=15.257 E(CDIH)=8.699 E(NOE )=62.425 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.766 grad(E)=0.645 E(BOND)=3.254 E(ANGL)=17.960 | | E(IMPR)=3.283 E(VDW )=15.284 E(CDIH)=9.026 E(NOE )=61.960 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.456 grad(E)=0.656 E(BOND)=3.358 E(ANGL)=17.794 | | E(IMPR)=3.388 E(VDW )=15.214 E(CDIH)=9.448 E(NOE )=61.254 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.231 grad(E)=0.502 E(BOND)=3.482 E(ANGL)=17.959 | | E(IMPR)=3.406 E(VDW )=15.077 E(CDIH)=9.701 E(NOE )=60.606 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =110.003 grad(E)=0.431 E(BOND)=3.283 E(ANGL)=18.146 | | E(IMPR)=3.374 E(VDW )=14.958 E(CDIH)=10.087 E(NOE )=60.156 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =109.875 grad(E)=0.457 E(BOND)=3.393 E(ANGL)=18.171 | | E(IMPR)=3.467 E(VDW )=14.982 E(CDIH)=10.134 E(NOE )=59.728 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =109.652 grad(E)=0.645 E(BOND)=3.403 E(ANGL)=18.066 | | E(IMPR)=3.464 E(VDW )=15.028 E(CDIH)=10.476 E(NOE )=59.216 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.503 grad(E)=0.399 E(BOND)=3.396 E(ANGL)=18.106 | | E(IMPR)=3.487 E(VDW )=15.074 E(CDIH)=10.698 E(NOE )=58.740 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.323 grad(E)=0.502 E(BOND)=3.397 E(ANGL)=17.966 | | E(IMPR)=3.362 E(VDW )=15.015 E(CDIH)=10.645 E(NOE )=58.938 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =109.140 grad(E)=0.522 E(BOND)=3.314 E(ANGL)=17.891 | | E(IMPR)=3.387 E(VDW )=14.853 E(CDIH)=10.587 E(NOE )=59.108 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =108.762 grad(E)=0.524 E(BOND)=3.417 E(ANGL)=17.819 | | E(IMPR)=3.365 E(VDW )=14.780 E(CDIH)=10.726 E(NOE )=58.656 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =108.534 grad(E)=0.502 E(BOND)=3.314 E(ANGL)=17.762 | | E(IMPR)=3.411 E(VDW )=14.811 E(CDIH)=10.669 E(NOE )=58.566 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =108.343 grad(E)=0.366 E(BOND)=3.303 E(ANGL)=17.773 | | E(IMPR)=3.341 E(VDW )=14.806 E(CDIH)=10.513 E(NOE )=58.607 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.111 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.111 E(NOE)= 43.050 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.853807E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.694 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.371 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.372 Energy= 0.033 C= 1.000 Equil= -31.762 Delta= -10.390 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.681 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.68139 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.348489E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.485 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.485043 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.392 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.391678 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_21.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_21.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 22.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.211090694E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00465 0.24189 0.03087 ang. mom. [amu A/ps] : 3119.89056 -32981.85857 69756.29322 kin. ener. [Kcal/mol] : 1.91215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1534.005 E(kin)=754.476 temperature=940.941 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1915.361 E(kin)=769.428 temperature=959.588 | | Etotal =1145.933 grad(E)=61.898 E(BOND)=237.875 E(ANGL)=388.918 | | E(IMPR)=102.527 E(VDW )=11.483 E(CDIH)=126.616 E(NOE )=278.514 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1810.597 E(kin)=856.989 temperature=1068.789 | | Etotal =953.608 grad(E)=54.772 E(BOND)=198.687 E(ANGL)=339.084 | | E(IMPR)=90.649 E(VDW )=14.122 E(CDIH)=83.250 E(NOE )=227.816 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1724.704 E(kin)=798.705 temperature=996.101 | | Etotal =925.999 grad(E)=58.376 E(BOND)=218.450 E(ANGL)=349.790 | | E(IMPR)=78.429 E(VDW )=14.890 E(CDIH)=88.661 E(NOE )=175.779 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1696.242 E(kin)=790.250 temperature=985.556 | | Etotal =905.993 grad(E)=54.349 E(BOND)=175.425 E(ANGL)=341.965 | | E(IMPR)=92.133 E(VDW )=16.586 E(CDIH)=101.541 E(NOE )=178.343 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1695.680 E(kin)=811.320 temperature=1011.834 | | Etotal =884.360 grad(E)=52.821 E(BOND)=196.801 E(ANGL)=332.400 | | E(IMPR)=81.946 E(VDW )=18.747 E(CDIH)=92.863 E(NOE )=161.602 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1710.369 E(kin)=822.875 temperature=1026.244 | | Etotal =887.494 grad(E)=51.470 E(BOND)=172.839 E(ANGL)=355.925 | | E(IMPR)=95.003 E(VDW )=22.053 E(CDIH)=73.475 E(NOE )=168.200 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1725.441 E(kin)=783.756 temperature=977.457 | | Etotal =941.685 grad(E)=56.855 E(BOND)=204.506 E(ANGL)=370.742 | | E(IMPR)=105.857 E(VDW )=22.214 E(CDIH)=89.227 E(NOE )=149.139 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1663.185 E(kin)=816.175 temperature=1017.889 | | Etotal =847.010 grad(E)=53.008 E(BOND)=178.012 E(ANGL)=365.420 | | E(IMPR)=85.405 E(VDW )=19.222 E(CDIH)=85.191 E(NOE )=113.760 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1699.819 E(kin)=774.788 temperature=966.272 | | Etotal =925.032 grad(E)=54.093 E(BOND)=200.387 E(ANGL)=376.753 | | E(IMPR)=108.309 E(VDW )=18.425 E(CDIH)=82.258 E(NOE )=138.900 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1669.223 E(kin)=864.293 temperature=1077.898 | | Etotal =804.931 grad(E)=54.573 E(BOND)=189.885 E(ANGL)=314.631 | | E(IMPR)=102.878 E(VDW )=15.624 E(CDIH)=59.483 E(NOE )=122.430 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1589.164 E(kin)=834.396 temperature=1040.612 | | Etotal =754.769 grad(E)=51.842 E(BOND)=174.854 E(ANGL)=329.883 | | E(IMPR)=71.082 E(VDW )=15.883 E(CDIH)=66.924 E(NOE )=96.144 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1559.232 E(kin)=770.522 temperature=960.953 | | Etotal =788.709 grad(E)=53.458 E(BOND)=183.577 E(ANGL)=370.556 | | E(IMPR)=93.329 E(VDW )=19.910 E(CDIH)=78.562 E(NOE )=42.776 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1536.159 E(kin)=834.070 temperature=1040.206 | | Etotal =702.090 grad(E)=52.603 E(BOND)=165.452 E(ANGL)=314.934 | | E(IMPR)=77.421 E(VDW )=18.927 E(CDIH)=83.742 E(NOE )=41.614 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1512.207 E(kin)=801.842 temperature=1000.012 | | Etotal =710.366 grad(E)=53.929 E(BOND)=187.691 E(ANGL)=289.010 | | E(IMPR)=63.222 E(VDW )=19.747 E(CDIH)=97.741 E(NOE )=52.955 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1534.944 E(kin)=781.414 temperature=974.537 | | Etotal =753.530 grad(E)=54.008 E(BOND)=184.640 E(ANGL)=339.877 | | E(IMPR)=71.370 E(VDW )=23.291 E(CDIH)=96.018 E(NOE )=38.334 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1508.711 E(kin)=784.499 temperature=978.383 | | Etotal =724.213 grad(E)=52.674 E(BOND)=159.950 E(ANGL)=331.205 | | E(IMPR)=83.233 E(VDW )=24.535 E(CDIH)=81.750 E(NOE )=43.539 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1502.918 E(kin)=783.326 temperature=976.921 | | Etotal =719.592 grad(E)=52.008 E(BOND)=170.818 E(ANGL)=329.579 | | E(IMPR)=66.387 E(VDW )=22.653 E(CDIH)=87.184 E(NOE )=42.970 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1558.262 E(kin)=821.363 temperature=1024.359 | | Etotal =736.898 grad(E)=54.724 E(BOND)=174.376 E(ANGL)=317.862 | | E(IMPR)=79.015 E(VDW )=19.984 E(CDIH)=106.528 E(NOE )=39.133 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1486.764 E(kin)=777.396 temperature=969.526 | | Etotal =709.368 grad(E)=51.822 E(BOND)=181.419 E(ANGL)=325.059 | | E(IMPR)=75.262 E(VDW )=17.075 E(CDIH)=88.583 E(NOE )=21.971 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1556.892 E(kin)=771.364 temperature=962.002 | | Etotal =785.528 grad(E)=53.725 E(BOND)=210.709 E(ANGL)=342.878 | | E(IMPR)=77.994 E(VDW )=17.631 E(CDIH)=102.088 E(NOE )=34.229 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1551.452 E(kin)=817.658 temperature=1019.738 | | Etotal =733.794 grad(E)=54.308 E(BOND)=172.186 E(ANGL)=314.434 | | E(IMPR)=95.338 E(VDW )=19.735 E(CDIH)=87.473 E(NOE )=44.629 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1511.585 E(kin)=796.016 temperature=992.747 | | Etotal =715.569 grad(E)=52.922 E(BOND)=186.783 E(ANGL)=305.090 | | E(IMPR)=82.428 E(VDW )=23.121 E(CDIH)=81.688 E(NOE )=36.460 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1541.134 E(kin)=786.747 temperature=981.188 | | Etotal =754.386 grad(E)=52.967 E(BOND)=169.175 E(ANGL)=344.807 | | E(IMPR)=122.254 E(VDW )=28.215 E(CDIH)=70.871 E(NOE )=19.064 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1450.235 E(kin)=807.611 temperature=1007.208 | | Etotal =642.623 grad(E)=49.758 E(BOND)=172.224 E(ANGL)=282.955 | | E(IMPR)=71.628 E(VDW )=27.328 E(CDIH)=62.806 E(NOE )=25.681 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1504.606 E(kin)=804.690 temperature=1003.565 | | Etotal =699.916 grad(E)=53.081 E(BOND)=186.188 E(ANGL)=312.380 | | E(IMPR)=89.752 E(VDW )=26.696 E(CDIH)=52.295 E(NOE )=32.606 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1460.811 E(kin)=816.610 temperature=1018.430 | | Etotal =644.201 grad(E)=49.473 E(BOND)=159.916 E(ANGL)=313.332 | | E(IMPR)=81.363 E(VDW )=26.801 E(CDIH)=50.408 E(NOE )=12.381 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1487.670 E(kin)=810.450 temperature=1010.749 | | Etotal =677.220 grad(E)=51.998 E(BOND)=171.332 E(ANGL)=323.790 | | E(IMPR)=66.329 E(VDW )=32.219 E(CDIH)=64.187 E(NOE )=19.364 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1502.854 E(kin)=791.403 temperature=986.994 | | Etotal =711.451 grad(E)=55.991 E(BOND)=204.383 E(ANGL)=312.697 | | E(IMPR)=58.791 E(VDW )=34.121 E(CDIH)=72.591 E(NOE )=28.869 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1488.101 E(kin)=822.954 temperature=1026.343 | | Etotal =665.147 grad(E)=52.795 E(BOND)=177.865 E(ANGL)=307.695 | | E(IMPR)=65.543 E(VDW )=35.008 E(CDIH)=55.038 E(NOE )=23.998 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1515.468 E(kin)=788.992 temperature=983.988 | | Etotal =726.476 grad(E)=52.052 E(BOND)=180.192 E(ANGL)=327.513 | | E(IMPR)=104.253 E(VDW )=37.892 E(CDIH)=67.113 E(NOE )=9.514 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1518.204 E(kin)=848.388 temperature=1058.062 | | Etotal =669.817 grad(E)=53.468 E(BOND)=157.971 E(ANGL)=302.827 | | E(IMPR)=79.642 E(VDW )=39.214 E(CDIH)=61.207 E(NOE )=28.955 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1480.551 E(kin)=800.038 temperature=997.763 | | Etotal =680.513 grad(E)=52.840 E(BOND)=182.746 E(ANGL)=318.289 | | E(IMPR)=65.923 E(VDW )=40.261 E(CDIH)=42.163 E(NOE )=31.131 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1538.364 E(kin)=779.934 temperature=972.690 | | Etotal =758.431 grad(E)=56.314 E(BOND)=212.569 E(ANGL)=357.830 | | E(IMPR)=81.056 E(VDW )=42.077 E(CDIH)=45.349 E(NOE )=19.551 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1548.046 E(kin)=771.475 temperature=962.141 | | Etotal =776.571 grad(E)=57.569 E(BOND)=210.285 E(ANGL)=382.366 | | E(IMPR)=75.219 E(VDW )=39.093 E(CDIH)=38.442 E(NOE )=31.166 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1522.142 E(kin)=767.449 temperature=957.120 | | Etotal =754.693 grad(E)=58.257 E(BOND)=228.424 E(ANGL)=364.374 | | E(IMPR)=50.705 E(VDW )=38.192 E(CDIH)=49.758 E(NOE )=23.240 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1511.233 E(kin)=825.199 temperature=1029.142 | | Etotal =686.035 grad(E)=55.434 E(BOND)=202.321 E(ANGL)=303.348 | | E(IMPR)=67.586 E(VDW )=39.938 E(CDIH)=47.493 E(NOE )=25.350 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1518.829 E(kin)=777.025 temperature=969.063 | | Etotal =741.804 grad(E)=54.282 E(BOND)=204.716 E(ANGL)=328.061 | | E(IMPR)=68.797 E(VDW )=44.437 E(CDIH)=49.158 E(NOE )=46.636 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1591.117 E(kin)=803.447 temperature=1002.014 | | Etotal =787.671 grad(E)=55.334 E(BOND)=202.202 E(ANGL)=356.954 | | E(IMPR)=95.132 E(VDW )=49.511 E(CDIH)=52.932 E(NOE )=30.940 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1585.727 E(kin)=778.432 temperature=970.817 | | Etotal =807.296 grad(E)=58.830 E(BOND)=227.729 E(ANGL)=339.319 | | E(IMPR)=93.185 E(VDW )=54.049 E(CDIH)=51.422 E(NOE )=41.592 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1628.887 E(kin)=801.922 temperature=1000.112 | | Etotal =826.965 grad(E)=55.536 E(BOND)=217.776 E(ANGL)=403.362 | | E(IMPR)=75.515 E(VDW )=53.728 E(CDIH)=49.772 E(NOE )=26.813 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1623.177 E(kin)=817.779 temperature=1019.888 | | Etotal =805.399 grad(E)=57.081 E(BOND)=220.286 E(ANGL)=374.911 | | E(IMPR)=92.456 E(VDW )=51.418 E(CDIH)=44.397 E(NOE )=21.931 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1615.391 E(kin)=809.606 temperature=1009.695 | | Etotal =805.785 grad(E)=55.754 E(BOND)=209.101 E(ANGL)=360.305 | | E(IMPR)=105.811 E(VDW )=50.166 E(CDIH)=63.507 E(NOE )=16.896 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1580.571 E(kin)=786.820 temperature=981.279 | | Etotal =793.751 grad(E)=60.700 E(BOND)=248.345 E(ANGL)=312.965 | | E(IMPR)=94.261 E(VDW )=48.436 E(CDIH)=63.430 E(NOE )=26.314 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1564.740 E(kin)=829.712 temperature=1034.771 | | Etotal =735.028 grad(E)=54.238 E(BOND)=195.096 E(ANGL)=326.703 | | E(IMPR)=89.998 E(VDW )=49.430 E(CDIH)=60.184 E(NOE )=13.617 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1591.024 E(kin)=798.820 temperature=996.244 | | Etotal =792.205 grad(E)=58.048 E(BOND)=218.822 E(ANGL)=362.302 | | E(IMPR)=86.928 E(VDW )=50.331 E(CDIH)=56.620 E(NOE )=17.202 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1596.512 E(kin)=796.069 temperature=992.814 | | Etotal =800.442 grad(E)=57.264 E(BOND)=208.764 E(ANGL)=356.263 | | E(IMPR)=82.359 E(VDW )=52.762 E(CDIH)=82.630 E(NOE )=17.665 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1595.993 E(kin)=861.121 temperature=1073.943 | | Etotal =734.872 grad(E)=55.320 E(BOND)=180.640 E(ANGL)=321.666 | | E(IMPR)=101.719 E(VDW )=54.762 E(CDIH)=64.974 E(NOE )=11.111 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1553.472 E(kin)=782.629 temperature=976.051 | | Etotal =770.843 grad(E)=58.758 E(BOND)=215.704 E(ANGL)=356.831 | | E(IMPR)=64.209 E(VDW )=50.936 E(CDIH)=62.066 E(NOE )=21.098 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1561.733 E(kin)=855.434 temperature=1066.849 | | Etotal =706.300 grad(E)=57.010 E(BOND)=219.818 E(ANGL)=298.442 | | E(IMPR)=67.214 E(VDW )=46.546 E(CDIH)=65.623 E(NOE )=8.658 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1569.320 E(kin)=775.747 temperature=967.469 | | Etotal =793.573 grad(E)=60.350 E(BOND)=228.118 E(ANGL)=327.318 | | E(IMPR)=87.978 E(VDW )=45.205 E(CDIH)=69.770 E(NOE )=35.185 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1550.983 E(kin)=828.505 temperature=1033.266 | | Etotal =722.478 grad(E)=56.008 E(BOND)=206.236 E(ANGL)=307.878 | | E(IMPR)=79.704 E(VDW )=48.246 E(CDIH)=64.396 E(NOE )=16.016 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1574.377 E(kin)=763.098 temperature=951.693 | | Etotal =811.279 grad(E)=61.774 E(BOND)=230.991 E(ANGL)=350.247 | | E(IMPR)=84.367 E(VDW )=53.228 E(CDIH)=68.328 E(NOE )=24.118 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1603.582 E(kin)=812.258 temperature=1013.003 | | Etotal =791.324 grad(E)=61.171 E(BOND)=210.495 E(ANGL)=343.379 | | E(IMPR)=95.209 E(VDW )=57.128 E(CDIH)=67.484 E(NOE )=17.628 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1580.818 E(kin)=800.291 temperature=998.079 | | Etotal =780.527 grad(E)=58.589 E(BOND)=201.582 E(ANGL)=334.158 | | E(IMPR)=84.947 E(VDW )=58.908 E(CDIH)=79.641 E(NOE )=21.291 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1577.914 E(kin)=836.280 temperature=1042.962 | | Etotal =741.634 grad(E)=57.560 E(BOND)=217.608 E(ANGL)=287.989 | | E(IMPR)=90.828 E(VDW )=55.131 E(CDIH)=63.566 E(NOE )=26.513 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1523.490 E(kin)=813.120 temperature=1014.078 | | Etotal =710.370 grad(E)=55.320 E(BOND)=197.655 E(ANGL)=310.976 | | E(IMPR)=79.786 E(VDW )=48.741 E(CDIH)=43.556 E(NOE )=29.655 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1519.751 E(kin)=796.578 temperature=993.448 | | Etotal =723.172 grad(E)=55.401 E(BOND)=181.862 E(ANGL)=348.034 | | E(IMPR)=97.925 E(VDW )=41.325 E(CDIH)=44.629 E(NOE )=9.397 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1530.578 E(kin)=814.740 temperature=1016.099 | | Etotal =715.838 grad(E)=57.150 E(BOND)=200.902 E(ANGL)=340.812 | | E(IMPR)=85.126 E(VDW )=35.005 E(CDIH)=42.573 E(NOE )=11.420 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1517.869 E(kin)=779.571 temperature=972.238 | | Etotal =738.298 grad(E)=56.588 E(BOND)=198.939 E(ANGL)=352.670 | | E(IMPR)=97.064 E(VDW )=34.076 E(CDIH)=41.343 E(NOE )=14.205 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1522.553 E(kin)=816.949 temperature=1018.854 | | Etotal =705.604 grad(E)=55.705 E(BOND)=196.538 E(ANGL)=335.299 | | E(IMPR)=75.782 E(VDW )=34.192 E(CDIH)=38.647 E(NOE )=25.146 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1558.261 E(kin)=798.416 temperature=995.741 | | Etotal =759.844 grad(E)=58.369 E(BOND)=190.457 E(ANGL)=395.327 | | E(IMPR)=83.785 E(VDW )=31.195 E(CDIH)=40.818 E(NOE )=18.263 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1548.857 E(kin)=762.691 temperature=951.186 | | Etotal =786.166 grad(E)=60.083 E(BOND)=203.795 E(ANGL)=398.269 | | E(IMPR)=89.134 E(VDW )=28.683 E(CDIH)=40.551 E(NOE )=25.735 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1553.682 E(kin)=819.287 temperature=1021.770 | | Etotal =734.395 grad(E)=55.607 E(BOND)=202.230 E(ANGL)=361.957 | | E(IMPR)=78.447 E(VDW )=27.290 E(CDIH)=41.493 E(NOE )=22.978 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1544.279 E(kin)=803.780 temperature=1002.430 | | Etotal =740.500 grad(E)=58.700 E(BOND)=230.727 E(ANGL)=330.421 | | E(IMPR)=87.314 E(VDW )=25.777 E(CDIH)=41.627 E(NOE )=24.634 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1543.090 E(kin)=841.226 temperature=1049.130 | | Etotal =701.864 grad(E)=56.993 E(BOND)=212.867 E(ANGL)=333.182 | | E(IMPR)=72.345 E(VDW )=24.840 E(CDIH)=40.625 E(NOE )=18.005 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1564.170 E(kin)=817.037 temperature=1018.963 | | Etotal =747.133 grad(E)=57.713 E(BOND)=204.657 E(ANGL)=362.842 | | E(IMPR)=82.183 E(VDW )=23.688 E(CDIH)=48.690 E(NOE )=25.073 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1571.515 E(kin)=842.184 temperature=1050.325 | | Etotal =729.331 grad(E)=56.470 E(BOND)=209.565 E(ANGL)=311.022 | | E(IMPR)=93.760 E(VDW )=24.424 E(CDIH)=49.910 E(NOE )=40.650 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1536.203 E(kin)=789.139 temperature=984.170 | | Etotal =747.064 grad(E)=60.157 E(BOND)=227.254 E(ANGL)=374.310 | | E(IMPR)=72.382 E(VDW )=22.605 E(CDIH)=37.912 E(NOE )=12.601 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1551.534 E(kin)=799.485 temperature=997.074 | | Etotal =752.049 grad(E)=60.102 E(BOND)=246.558 E(ANGL)=344.675 | | E(IMPR)=81.672 E(VDW )=22.276 E(CDIH)=41.997 E(NOE )=14.872 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1543.813 E(kin)=801.756 temperature=999.905 | | Etotal =742.057 grad(E)=56.058 E(BOND)=234.474 E(ANGL)=357.883 | | E(IMPR)=77.732 E(VDW )=19.745 E(CDIH)=34.049 E(NOE )=18.173 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1563.500 E(kin)=813.906 temperature=1015.059 | | Etotal =749.593 grad(E)=60.235 E(BOND)=208.491 E(ANGL)=388.661 | | E(IMPR)=74.983 E(VDW )=20.364 E(CDIH)=40.191 E(NOE )=16.903 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1548.907 E(kin)=834.910 temperature=1041.253 | | Etotal =713.997 grad(E)=57.550 E(BOND)=218.304 E(ANGL)=337.359 | | E(IMPR)=73.676 E(VDW )=20.524 E(CDIH)=42.179 E(NOE )=21.955 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1543.966 E(kin)=784.749 temperature=978.696 | | Etotal =759.216 grad(E)=60.713 E(BOND)=231.349 E(ANGL)=356.252 | | E(IMPR)=85.860 E(VDW )=20.239 E(CDIH)=41.904 E(NOE )=23.612 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1529.371 E(kin)=794.219 temperature=990.506 | | Etotal =735.152 grad(E)=58.583 E(BOND)=210.193 E(ANGL)=352.235 | | E(IMPR)=85.354 E(VDW )=20.920 E(CDIH)=49.801 E(NOE )=16.649 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1599.756 E(kin)=843.798 temperature=1052.338 | | Etotal =755.958 grad(E)=57.592 E(BOND)=221.005 E(ANGL)=337.934 | | E(IMPR)=91.309 E(VDW )=18.463 E(CDIH)=65.156 E(NOE )=22.090 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1560.547 E(kin)=855.222 temperature=1066.586 | | Etotal =705.325 grad(E)=56.890 E(BOND)=200.895 E(ANGL)=334.193 | | E(IMPR)=73.829 E(VDW )=19.123 E(CDIH)=57.554 E(NOE )=19.731 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1578.178 E(kin)=793.597 temperature=989.731 | | Etotal =784.581 grad(E)=60.114 E(BOND)=215.928 E(ANGL)=406.840 | | E(IMPR)=66.343 E(VDW )=17.838 E(CDIH)=58.550 E(NOE )=19.082 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1583.917 E(kin)=829.315 temperature=1034.276 | | Etotal =754.602 grad(E)=57.843 E(BOND)=209.815 E(ANGL)=370.695 | | E(IMPR)=86.359 E(VDW )=16.299 E(CDIH)=50.929 E(NOE )=20.506 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1563.606 E(kin)=795.619 temperature=992.252 | | Etotal =767.986 grad(E)=57.279 E(BOND)=218.018 E(ANGL)=372.010 | | E(IMPR)=96.713 E(VDW )=17.042 E(CDIH)=45.018 E(NOE )=19.187 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1592.992 E(kin)=821.503 temperature=1024.533 | | Etotal =771.489 grad(E)=59.356 E(BOND)=219.028 E(ANGL)=380.520 | | E(IMPR)=87.174 E(VDW )=17.389 E(CDIH)=41.938 E(NOE )=25.440 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1616.893 E(kin)=803.173 temperature=1001.673 | | Etotal =813.720 grad(E)=57.606 E(BOND)=215.058 E(ANGL)=368.871 | | E(IMPR)=115.279 E(VDW )=20.293 E(CDIH)=47.500 E(NOE )=46.718 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1611.221 E(kin)=822.150 temperature=1025.340 | | Etotal =789.071 grad(E)=58.316 E(BOND)=226.817 E(ANGL)=391.625 | | E(IMPR)=68.369 E(VDW )=21.139 E(CDIH)=53.130 E(NOE )=27.991 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1590.758 E(kin)=790.420 temperature=985.769 | | Etotal =800.337 grad(E)=57.538 E(BOND)=231.457 E(ANGL)=385.497 | | E(IMPR)=77.661 E(VDW )=23.377 E(CDIH)=58.603 E(NOE )=23.743 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1568.340 E(kin)=791.781 temperature=987.466 | | Etotal =776.558 grad(E)=59.705 E(BOND)=236.796 E(ANGL)=336.061 | | E(IMPR)=95.794 E(VDW )=23.869 E(CDIH)=44.911 E(NOE )=39.128 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1551.657 E(kin)=787.838 temperature=982.548 | | Etotal =763.818 grad(E)=58.453 E(BOND)=233.536 E(ANGL)=348.629 | | E(IMPR)=83.152 E(VDW )=29.028 E(CDIH)=45.239 E(NOE )=24.234 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1557.249 E(kin)=779.324 temperature=971.930 | | Etotal =777.925 grad(E)=57.818 E(BOND)=234.697 E(ANGL)=381.359 | | E(IMPR)=76.875 E(VDW )=30.528 E(CDIH)=29.277 E(NOE )=25.190 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1539.058 E(kin)=823.277 temperature=1026.746 | | Etotal =715.781 grad(E)=56.548 E(BOND)=201.023 E(ANGL)=346.677 | | E(IMPR)=76.814 E(VDW )=31.980 E(CDIH)=29.163 E(NOE )=30.122 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1545.724 E(kin)=796.156 temperature=992.922 | | Etotal =749.567 grad(E)=57.908 E(BOND)=206.164 E(ANGL)=390.890 | | E(IMPR)=80.152 E(VDW )=31.620 E(CDIH)=18.349 E(NOE )=22.393 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1545.913 E(kin)=823.890 temperature=1027.510 | | Etotal =722.023 grad(E)=58.563 E(BOND)=228.387 E(ANGL)=346.372 | | E(IMPR)=73.997 E(VDW )=32.820 E(CDIH)=17.657 E(NOE )=22.790 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1569.926 E(kin)=808.451 temperature=1008.255 | | Etotal =761.475 grad(E)=59.346 E(BOND)=236.305 E(ANGL)=370.946 | | E(IMPR)=72.134 E(VDW )=34.059 E(CDIH)=21.505 E(NOE )=26.526 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1569.419 E(kin)=815.091 temperature=1016.537 | | Etotal =754.328 grad(E)=58.260 E(BOND)=194.004 E(ANGL)=402.865 | | E(IMPR)=73.626 E(VDW )=30.960 E(CDIH)=26.406 E(NOE )=26.467 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1586.732 E(kin)=810.848 temperature=1011.245 | | Etotal =775.884 grad(E)=61.134 E(BOND)=243.804 E(ANGL)=387.894 | | E(IMPR)=73.911 E(VDW )=30.061 E(CDIH)=24.522 E(NOE )=15.692 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1585.421 E(kin)=784.488 temperature=978.370 | | Etotal =800.933 grad(E)=61.961 E(BOND)=230.594 E(ANGL)=405.121 | | E(IMPR)=82.959 E(VDW )=32.637 E(CDIH)=19.096 E(NOE )=30.526 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1560.684 E(kin)=822.324 temperature=1025.557 | | Etotal =738.360 grad(E)=59.836 E(BOND)=236.849 E(ANGL)=340.317 | | E(IMPR)=83.679 E(VDW )=33.178 E(CDIH)=22.130 E(NOE )=22.207 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1538.873 E(kin)=804.630 temperature=1003.490 | | Etotal =734.243 grad(E)=61.411 E(BOND)=214.811 E(ANGL)=373.297 | | E(IMPR)=79.196 E(VDW )=32.442 E(CDIH)=17.967 E(NOE )=16.530 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1546.132 E(kin)=778.500 temperature=970.902 | | Etotal =767.632 grad(E)=62.021 E(BOND)=252.887 E(ANGL)=355.516 | | E(IMPR)=81.845 E(VDW )=32.847 E(CDIH)=26.326 E(NOE )=18.211 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1571.952 E(kin)=817.405 temperature=1019.422 | | Etotal =754.547 grad(E)=60.884 E(BOND)=239.355 E(ANGL)=339.472 | | E(IMPR)=95.396 E(VDW )=31.296 E(CDIH)=21.978 E(NOE )=27.051 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1612.192 E(kin)=814.713 temperature=1016.065 | | Etotal =797.479 grad(E)=62.855 E(BOND)=247.434 E(ANGL)=372.255 | | E(IMPR)=91.564 E(VDW )=30.608 E(CDIH)=25.588 E(NOE )=30.030 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1580.554 E(kin)=804.130 temperature=1002.867 | | Etotal =776.423 grad(E)=59.974 E(BOND)=214.820 E(ANGL)=405.419 | | E(IMPR)=76.232 E(VDW )=28.965 E(CDIH)=26.733 E(NOE )=24.254 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1590.545 E(kin)=816.533 temperature=1018.335 | | Etotal =774.011 grad(E)=62.830 E(BOND)=211.130 E(ANGL)=399.790 | | E(IMPR)=77.401 E(VDW )=28.762 E(CDIH)=25.209 E(NOE )=31.719 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1572.771 E(kin)=752.640 temperature=938.651 | | Etotal =820.131 grad(E)=64.936 E(BOND)=255.414 E(ANGL)=395.314 | | E(IMPR)=95.672 E(VDW )=25.468 E(CDIH)=30.199 E(NOE )=18.064 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1612.950 E(kin)=781.118 temperature=974.167 | | Etotal =831.832 grad(E)=62.998 E(BOND)=243.634 E(ANGL)=424.067 | | E(IMPR)=78.058 E(VDW )=25.149 E(CDIH)=33.019 E(NOE )=27.904 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1572.224 E(kin)=802.476 temperature=1000.804 | | Etotal =769.748 grad(E)=63.669 E(BOND)=272.447 E(ANGL)=335.550 | | E(IMPR)=93.506 E(VDW )=22.833 E(CDIH)=25.576 E(NOE )=19.836 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1571.464 E(kin)=809.109 temperature=1009.076 | | Etotal =762.355 grad(E)=61.983 E(BOND)=238.984 E(ANGL)=357.039 | | E(IMPR)=94.186 E(VDW )=23.257 E(CDIH)=26.526 E(NOE )=22.363 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1578.320 E(kin)=772.486 temperature=963.402 | | Etotal =805.834 grad(E)=64.212 E(BOND)=278.204 E(ANGL)=376.760 | | E(IMPR)=76.352 E(VDW )=25.261 E(CDIH)=26.257 E(NOE )=23.000 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1588.482 E(kin)=788.116 temperature=982.894 | | Etotal =800.366 grad(E)=63.346 E(BOND)=256.894 E(ANGL)=391.042 | | E(IMPR)=75.602 E(VDW )=28.552 E(CDIH)=26.414 E(NOE )=21.862 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1591.226 E(kin)=812.315 temperature=1013.074 | | Etotal =778.912 grad(E)=60.905 E(BOND)=240.143 E(ANGL)=387.775 | | E(IMPR)=68.674 E(VDW )=32.861 E(CDIH)=34.179 E(NOE )=15.280 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1593.720 E(kin)=773.429 temperature=964.578 | | Etotal =820.291 grad(E)=64.048 E(BOND)=241.084 E(ANGL)=389.154 | | E(IMPR)=90.669 E(VDW )=36.125 E(CDIH)=44.794 E(NOE )=18.465 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1614.567 E(kin)=766.866 temperature=956.392 | | Etotal =847.701 grad(E)=66.315 E(BOND)=253.663 E(ANGL)=414.649 | | E(IMPR)=74.060 E(VDW )=36.205 E(CDIH)=39.029 E(NOE )=30.095 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1625.234 E(kin)=788.867 temperature=983.832 | | Etotal =836.366 grad(E)=64.547 E(BOND)=262.425 E(ANGL)=418.944 | | E(IMPR)=63.436 E(VDW )=35.890 E(CDIH)=40.202 E(NOE )=15.470 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1601.474 E(kin)=794.349 temperature=990.668 | | Etotal =807.125 grad(E)=64.900 E(BOND)=262.364 E(ANGL)=385.497 | | E(IMPR)=81.354 E(VDW )=31.889 E(CDIH)=30.217 E(NOE )=15.804 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1569.319 E(kin)=811.581 temperature=1012.159 | | Etotal =757.738 grad(E)=63.138 E(BOND)=255.485 E(ANGL)=348.807 | | E(IMPR)=84.019 E(VDW )=29.440 E(CDIH)=22.866 E(NOE )=17.121 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1588.473 E(kin)=825.746 temperature=1029.824 | | Etotal =762.727 grad(E)=62.406 E(BOND)=230.586 E(ANGL)=378.624 | | E(IMPR)=95.276 E(VDW )=28.327 E(CDIH)=19.017 E(NOE )=10.896 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1574.165 E(kin)=820.607 temperature=1023.415 | | Etotal =753.558 grad(E)=62.721 E(BOND)=252.853 E(ANGL)=355.340 | | E(IMPR)=73.272 E(VDW )=26.457 E(CDIH)=23.645 E(NOE )=21.991 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1597.832 E(kin)=793.379 temperature=989.458 | | Etotal =804.454 grad(E)=63.415 E(BOND)=263.547 E(ANGL)=393.547 | | E(IMPR)=74.889 E(VDW )=26.814 E(CDIH)=29.870 E(NOE )=15.788 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1578.713 E(kin)=800.067 temperature=997.800 | | Etotal =778.646 grad(E)=62.042 E(BOND)=252.563 E(ANGL)=349.539 | | E(IMPR)=95.152 E(VDW )=25.495 E(CDIH)=37.917 E(NOE )=17.979 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1574.277 E(kin)=782.583 temperature=975.994 | | Etotal =791.694 grad(E)=61.246 E(BOND)=249.821 E(ANGL)=379.155 | | E(IMPR)=90.547 E(VDW )=24.242 E(CDIH)=34.135 E(NOE )=13.794 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1580.935 E(kin)=835.158 temperature=1041.563 | | Etotal =745.777 grad(E)=64.426 E(BOND)=257.992 E(ANGL)=351.582 | | E(IMPR)=70.025 E(VDW )=22.185 E(CDIH)=28.523 E(NOE )=15.470 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1567.886 E(kin)=832.725 temperature=1038.529 | | Etotal =735.161 grad(E)=62.064 E(BOND)=272.980 E(ANGL)=334.263 | | E(IMPR)=64.896 E(VDW )=18.232 E(CDIH)=29.664 E(NOE )=15.128 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1571.828 E(kin)=810.852 temperature=1011.250 | | Etotal =760.976 grad(E)=59.367 E(BOND)=254.168 E(ANGL)=377.809 | | E(IMPR)=71.198 E(VDW )=17.592 E(CDIH)=24.088 E(NOE )=16.120 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1582.267 E(kin)=827.609 temperature=1032.148 | | Etotal =754.658 grad(E)=60.735 E(BOND)=215.211 E(ANGL)=386.914 | | E(IMPR)=100.290 E(VDW )=18.247 E(CDIH)=21.714 E(NOE )=12.282 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1562.425 E(kin)=791.687 temperature=987.348 | | Etotal =770.738 grad(E)=63.503 E(BOND)=252.645 E(ANGL)=361.670 | | E(IMPR)=88.842 E(VDW )=19.787 E(CDIH)=33.723 E(NOE )=14.072 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1584.855 E(kin)=807.768 temperature=1007.404 | | Etotal =777.087 grad(E)=65.253 E(BOND)=269.928 E(ANGL)=347.384 | | E(IMPR)=75.695 E(VDW )=18.760 E(CDIH)=46.467 E(NOE )=18.852 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1563.266 E(kin)=765.713 temperature=954.955 | | Etotal =797.553 grad(E)=65.391 E(BOND)=256.034 E(ANGL)=369.957 | | E(IMPR)=86.209 E(VDW )=18.404 E(CDIH)=39.164 E(NOE )=27.786 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1555.589 E(kin)=824.254 temperature=1027.964 | | Etotal =731.335 grad(E)=64.351 E(BOND)=252.384 E(ANGL)=348.793 | | E(IMPR)=64.551 E(VDW )=16.863 E(CDIH)=30.475 E(NOE )=18.269 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1557.394 E(kin)=815.867 temperature=1017.504 | | Etotal =741.528 grad(E)=61.755 E(BOND)=233.999 E(ANGL)=378.154 | | E(IMPR)=66.239 E(VDW )=16.382 E(CDIH)=35.367 E(NOE )=11.387 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1564.590 E(kin)=771.277 temperature=961.894 | | Etotal =793.313 grad(E)=62.420 E(BOND)=256.579 E(ANGL)=372.821 | | E(IMPR)=93.691 E(VDW )=19.003 E(CDIH)=35.546 E(NOE )=15.674 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1568.754 E(kin)=820.544 temperature=1023.337 | | Etotal =748.210 grad(E)=61.710 E(BOND)=259.240 E(ANGL)=331.685 | | E(IMPR)=72.734 E(VDW )=19.996 E(CDIH)=46.230 E(NOE )=18.325 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1567.006 E(kin)=800.854 temperature=998.780 | | Etotal =766.152 grad(E)=60.266 E(BOND)=245.539 E(ANGL)=352.845 | | E(IMPR)=76.729 E(VDW )=20.382 E(CDIH)=48.736 E(NOE )=21.921 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1579.592 E(kin)=826.231 temperature=1030.430 | | Etotal =753.361 grad(E)=62.493 E(BOND)=262.659 E(ANGL)=338.092 | | E(IMPR)=71.958 E(VDW )=19.835 E(CDIH)=48.917 E(NOE )=11.900 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1590.670 E(kin)=829.782 temperature=1034.859 | | Etotal =760.888 grad(E)=61.381 E(BOND)=251.594 E(ANGL)=355.804 | | E(IMPR)=74.304 E(VDW )=18.967 E(CDIH)=45.702 E(NOE )=14.516 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1563.520 E(kin)=820.949 temperature=1023.843 | | Etotal =742.570 grad(E)=60.592 E(BOND)=236.904 E(ANGL)=361.666 | | E(IMPR)=63.995 E(VDW )=24.036 E(CDIH)=38.280 E(NOE )=17.690 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1559.627 E(kin)=751.876 temperature=937.699 | | Etotal =807.751 grad(E)=64.359 E(BOND)=273.363 E(ANGL)=395.577 | | E(IMPR)=67.166 E(VDW )=27.297 E(CDIH)=30.484 E(NOE )=13.864 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1596.149 E(kin)=803.317 temperature=1001.853 | | Etotal =792.832 grad(E)=65.505 E(BOND)=259.717 E(ANGL)=376.359 | | E(IMPR)=81.812 E(VDW )=32.538 E(CDIH)=28.863 E(NOE )=13.542 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1574.107 E(kin)=781.414 temperature=974.536 | | Etotal =792.693 grad(E)=65.651 E(BOND)=256.489 E(ANGL)=378.366 | | E(IMPR)=69.027 E(VDW )=35.842 E(CDIH)=41.567 E(NOE )=11.403 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1574.177 E(kin)=800.376 temperature=998.184 | | Etotal =773.801 grad(E)=64.737 E(BOND)=238.305 E(ANGL)=348.659 | | E(IMPR)=97.199 E(VDW )=34.967 E(CDIH)=35.843 E(NOE )=18.827 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1604.171 E(kin)=767.711 temperature=957.447 | | Etotal =836.459 grad(E)=64.853 E(BOND)=245.643 E(ANGL)=421.246 | | E(IMPR)=91.144 E(VDW )=36.259 E(CDIH)=31.774 E(NOE )=10.393 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1615.409 E(kin)=793.929 temperature=990.144 | | Etotal =821.480 grad(E)=64.380 E(BOND)=280.695 E(ANGL)=380.398 | | E(IMPR)=69.785 E(VDW )=37.765 E(CDIH)=39.662 E(NOE )=13.175 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1603.505 E(kin)=811.881 temperature=1012.533 | | Etotal =791.624 grad(E)=65.837 E(BOND)=267.569 E(ANGL)=360.385 | | E(IMPR)=61.608 E(VDW )=38.352 E(CDIH)=43.292 E(NOE )=20.418 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1648.263 E(kin)=799.333 temperature=996.884 | | Etotal =848.930 grad(E)=66.150 E(BOND)=263.440 E(ANGL)=391.127 | | E(IMPR)=85.424 E(VDW )=39.226 E(CDIH)=47.690 E(NOE )=22.023 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1634.001 E(kin)=826.925 temperature=1031.296 | | Etotal =807.076 grad(E)=64.346 E(BOND)=271.963 E(ANGL)=359.287 | | E(IMPR)=74.725 E(VDW )=40.313 E(CDIH)=44.794 E(NOE )=15.993 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1617.812 E(kin)=834.916 temperature=1041.262 | | Etotal =782.896 grad(E)=61.514 E(BOND)=231.776 E(ANGL)=381.422 | | E(IMPR)=70.890 E(VDW )=37.961 E(CDIH)=48.354 E(NOE )=12.493 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1608.905 E(kin)=793.035 temperature=989.029 | | Etotal =815.871 grad(E)=61.203 E(BOND)=234.994 E(ANGL)=406.928 | | E(IMPR)=64.884 E(VDW )=37.323 E(CDIH)=50.808 E(NOE )=20.933 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1620.051 E(kin)=807.216 temperature=1006.716 | | Etotal =812.835 grad(E)=62.408 E(BOND)=243.459 E(ANGL)=372.975 | | E(IMPR)=73.839 E(VDW )=36.790 E(CDIH)=59.157 E(NOE )=26.615 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1644.705 E(kin)=803.419 temperature=1001.979 | | Etotal =841.286 grad(E)=62.879 E(BOND)=274.417 E(ANGL)=374.481 | | E(IMPR)=75.920 E(VDW )=34.147 E(CDIH)=64.717 E(NOE )=17.604 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1624.696 E(kin)=780.594 temperature=973.514 | | Etotal =844.102 grad(E)=65.302 E(BOND)=254.788 E(ANGL)=428.778 | | E(IMPR)=60.083 E(VDW )=34.437 E(CDIH)=55.597 E(NOE )=10.420 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1634.413 E(kin)=800.521 temperature=998.366 | | Etotal =833.892 grad(E)=66.412 E(BOND)=295.574 E(ANGL)=381.292 | | E(IMPR)=68.101 E(VDW )=32.039 E(CDIH)=47.283 E(NOE )=9.603 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1610.532 E(kin)=821.863 temperature=1024.982 | | Etotal =788.670 grad(E)=63.364 E(BOND)=249.588 E(ANGL)=381.857 | | E(IMPR)=71.703 E(VDW )=28.516 E(CDIH)=49.373 E(NOE )=7.633 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1598.497 E(kin)=825.546 temperature=1029.575 | | Etotal =772.951 grad(E)=62.252 E(BOND)=229.061 E(ANGL)=376.258 | | E(IMPR)=84.707 E(VDW )=23.679 E(CDIH)=44.029 E(NOE )=15.218 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1612.237 E(kin)=790.901 temperature=986.368 | | Etotal =821.336 grad(E)=63.455 E(BOND)=254.993 E(ANGL)=420.167 | | E(IMPR)=66.961 E(VDW )=20.405 E(CDIH)=46.824 E(NOE )=11.985 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1587.295 E(kin)=791.900 temperature=987.614 | | Etotal =795.395 grad(E)=66.197 E(BOND)=283.903 E(ANGL)=366.038 | | E(IMPR)=75.138 E(VDW )=17.233 E(CDIH)=32.003 E(NOE )=21.081 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1582.575 E(kin)=815.567 temperature=1017.130 | | Etotal =767.008 grad(E)=60.478 E(BOND)=254.785 E(ANGL)=375.619 | | E(IMPR)=76.307 E(VDW )=15.358 E(CDIH)=33.321 E(NOE )=11.618 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1588.939 E(kin)=767.123 temperature=956.714 | | Etotal =821.816 grad(E)=66.210 E(BOND)=276.821 E(ANGL)=405.019 | | E(IMPR)=85.202 E(VDW )=16.241 E(CDIH)=25.801 E(NOE )=12.732 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1550.973 E(kin)=816.019 temperature=1017.694 | | Etotal =734.954 grad(E)=62.289 E(BOND)=238.951 E(ANGL)=366.589 | | E(IMPR)=70.894 E(VDW )=19.386 E(CDIH)=31.969 E(NOE )=7.166 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1582.530 E(kin)=795.989 temperature=992.713 | | Etotal =786.541 grad(E)=65.852 E(BOND)=252.939 E(ANGL)=363.726 | | E(IMPR)=81.280 E(VDW )=20.425 E(CDIH)=45.055 E(NOE )=23.116 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1595.980 E(kin)=808.699 temperature=1008.565 | | Etotal =787.281 grad(E)=65.501 E(BOND)=249.048 E(ANGL)=377.223 | | E(IMPR)=90.182 E(VDW )=19.536 E(CDIH)=37.824 E(NOE )=13.468 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1575.760 E(kin)=821.274 temperature=1024.248 | | Etotal =754.486 grad(E)=63.478 E(BOND)=242.052 E(ANGL)=344.575 | | E(IMPR)=101.919 E(VDW )=19.212 E(CDIH)=32.833 E(NOE )=13.895 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1590.874 E(kin)=820.032 temperature=1022.698 | | Etotal =770.842 grad(E)=63.899 E(BOND)=258.808 E(ANGL)=374.902 | | E(IMPR)=71.603 E(VDW )=19.667 E(CDIH)=35.389 E(NOE )=10.473 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1580.462 E(kin)=761.173 temperature=949.293 | | Etotal =819.289 grad(E)=67.263 E(BOND)=287.623 E(ANGL)=392.422 | | E(IMPR)=71.082 E(VDW )=20.262 E(CDIH)=28.285 E(NOE )=19.615 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1596.663 E(kin)=815.801 temperature=1017.421 | | Etotal =780.862 grad(E)=64.097 E(BOND)=283.387 E(ANGL)=346.038 | | E(IMPR)=74.176 E(VDW )=21.159 E(CDIH)=38.189 E(NOE )=17.913 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1615.226 E(kin)=840.833 temperature=1048.640 | | Etotal =774.394 grad(E)=62.730 E(BOND)=230.606 E(ANGL)=377.755 | | E(IMPR)=84.910 E(VDW )=20.833 E(CDIH)=39.321 E(NOE )=20.968 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1585.193 E(kin)=779.577 temperature=972.245 | | Etotal =805.615 grad(E)=66.553 E(BOND)=275.676 E(ANGL)=381.222 | | E(IMPR)=83.579 E(VDW )=20.622 E(CDIH)=28.778 E(NOE )=15.738 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1566.186 E(kin)=812.117 temperature=1012.827 | | Etotal =754.069 grad(E)=62.564 E(BOND)=262.933 E(ANGL)=351.098 | | E(IMPR)=70.001 E(VDW )=19.605 E(CDIH)=28.372 E(NOE )=22.060 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1586.673 E(kin)=807.898 temperature=1007.566 | | Etotal =778.775 grad(E)=62.956 E(BOND)=266.901 E(ANGL)=379.211 | | E(IMPR)=62.865 E(VDW )=21.127 E(CDIH)=33.313 E(NOE )=15.358 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1567.358 E(kin)=814.626 temperature=1015.956 | | Etotal =752.732 grad(E)=61.413 E(BOND)=250.156 E(ANGL)=355.484 | | E(IMPR)=70.350 E(VDW )=20.553 E(CDIH)=25.267 E(NOE )=30.922 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1585.429 E(kin)=832.601 temperature=1038.373 | | Etotal =752.829 grad(E)=63.738 E(BOND)=249.025 E(ANGL)=355.588 | | E(IMPR)=66.472 E(VDW )=20.467 E(CDIH)=24.965 E(NOE )=36.312 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1598.181 E(kin)=761.278 temperature=949.424 | | Etotal =836.903 grad(E)=67.925 E(BOND)=282.208 E(ANGL)=405.409 | | E(IMPR)=64.279 E(VDW )=20.082 E(CDIH)=24.441 E(NOE )=40.483 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1589.020 E(kin)=794.858 temperature=991.303 | | Etotal =794.162 grad(E)=65.558 E(BOND)=278.327 E(ANGL)=366.171 | | E(IMPR)=75.212 E(VDW )=19.587 E(CDIH)=25.762 E(NOE )=29.104 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1586.958 E(kin)=790.610 temperature=986.005 | | Etotal =796.348 grad(E)=66.814 E(BOND)=273.648 E(ANGL)=376.162 | | E(IMPR)=74.395 E(VDW )=20.041 E(CDIH)=24.515 E(NOE )=27.587 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1587.237 E(kin)=765.270 temperature=954.403 | | Etotal =821.966 grad(E)=67.520 E(BOND)=274.948 E(ANGL)=390.253 | | E(IMPR)=91.905 E(VDW )=20.605 E(CDIH)=28.585 E(NOE )=15.670 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1587.319 E(kin)=828.224 temperature=1032.915 | | Etotal =759.095 grad(E)=64.012 E(BOND)=233.816 E(ANGL)=390.415 | | E(IMPR)=73.565 E(VDW )=19.711 E(CDIH)=25.896 E(NOE )=15.693 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1604.683 E(kin)=820.504 temperature=1023.287 | | Etotal =784.179 grad(E)=63.376 E(BOND)=245.098 E(ANGL)=393.789 | | E(IMPR)=80.322 E(VDW )=20.667 E(CDIH)=31.021 E(NOE )=13.282 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1571.109 E(kin)=816.356 temperature=1018.114 | | Etotal =754.753 grad(E)=64.232 E(BOND)=251.066 E(ANGL)=356.565 | | E(IMPR)=67.350 E(VDW )=20.759 E(CDIH)=25.944 E(NOE )=33.068 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1576.567 E(kin)=788.386 temperature=983.232 | | Etotal =788.181 grad(E)=66.718 E(BOND)=271.828 E(ANGL)=371.863 | | E(IMPR)=70.938 E(VDW )=19.767 E(CDIH)=29.456 E(NOE )=24.330 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1566.408 E(kin)=833.969 temperature=1040.080 | | Etotal =732.439 grad(E)=61.961 E(BOND)=213.189 E(ANGL)=379.134 | | E(IMPR)=70.743 E(VDW )=22.458 E(CDIH)=27.263 E(NOE )=19.653 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1570.726 E(kin)=851.796 temperature=1062.312 | | Etotal =718.930 grad(E)=62.477 E(BOND)=238.956 E(ANGL)=348.053 | | E(IMPR)=66.894 E(VDW )=21.072 E(CDIH)=26.116 E(NOE )=17.840 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1574.107 E(kin)=780.862 temperature=973.848 | | Etotal =793.245 grad(E)=66.976 E(BOND)=271.669 E(ANGL)=381.826 | | E(IMPR)=76.866 E(VDW )=20.941 E(CDIH)=23.955 E(NOE )=17.988 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1574.735 E(kin)=795.369 temperature=991.941 | | Etotal =779.365 grad(E)=65.715 E(BOND)=244.329 E(ANGL)=377.520 | | E(IMPR)=80.873 E(VDW )=21.018 E(CDIH)=25.327 E(NOE )=30.298 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1567.692 E(kin)=782.080 temperature=975.366 | | Etotal =785.612 grad(E)=66.517 E(BOND)=266.321 E(ANGL)=361.242 | | E(IMPR)=86.620 E(VDW )=18.962 E(CDIH)=27.123 E(NOE )=25.344 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1558.062 E(kin)=778.058 temperature=970.351 | | Etotal =780.004 grad(E)=65.867 E(BOND)=247.592 E(ANGL)=392.193 | | E(IMPR)=64.335 E(VDW )=19.269 E(CDIH)=32.261 E(NOE )=24.353 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1586.634 E(kin)=780.289 temperature=973.134 | | Etotal =806.345 grad(E)=65.382 E(BOND)=247.532 E(ANGL)=433.562 | | E(IMPR)=63.338 E(VDW )=21.198 E(CDIH)=26.140 E(NOE )=14.574 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1565.868 E(kin)=826.784 temperature=1031.119 | | Etotal =739.084 grad(E)=63.534 E(BOND)=209.866 E(ANGL)=386.175 | | E(IMPR)=75.572 E(VDW )=22.517 E(CDIH)=25.294 E(NOE )=19.660 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1567.861 E(kin)=815.055 temperature=1016.491 | | Etotal =752.806 grad(E)=63.097 E(BOND)=255.199 E(ANGL)=348.243 | | E(IMPR)=78.856 E(VDW )=22.431 E(CDIH)=28.367 E(NOE )=19.709 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1565.875 E(kin)=824.600 temperature=1028.396 | | Etotal =741.274 grad(E)=63.550 E(BOND)=265.499 E(ANGL)=318.953 | | E(IMPR)=79.022 E(VDW )=22.251 E(CDIH)=30.925 E(NOE )=24.624 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1599.280 E(kin)=792.993 temperature=988.977 | | Etotal =806.287 grad(E)=63.061 E(BOND)=287.996 E(ANGL)=352.696 | | E(IMPR)=92.414 E(VDW )=20.521 E(CDIH)=33.399 E(NOE )=19.260 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1577.941 E(kin)=844.874 temperature=1053.680 | | Etotal =733.067 grad(E)=62.084 E(BOND)=245.856 E(ANGL)=334.186 | | E(IMPR)=85.806 E(VDW )=21.104 E(CDIH)=28.665 E(NOE )=17.450 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1568.013 E(kin)=774.453 temperature=965.855 | | Etotal =793.561 grad(E)=66.217 E(BOND)=283.208 E(ANGL)=367.210 | | E(IMPR)=78.414 E(VDW )=23.220 E(CDIH)=26.834 E(NOE )=14.674 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1593.991 E(kin)=792.213 temperature=988.004 | | Etotal =801.778 grad(E)=64.936 E(BOND)=257.926 E(ANGL)=374.829 | | E(IMPR)=86.198 E(VDW )=24.838 E(CDIH)=35.785 E(NOE )=22.201 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1624.268 E(kin)=798.870 temperature=996.307 | | Etotal =825.398 grad(E)=65.361 E(BOND)=260.476 E(ANGL)=383.154 | | E(IMPR)=73.077 E(VDW )=26.502 E(CDIH)=50.425 E(NOE )=31.764 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1596.238 E(kin)=831.744 temperature=1037.306 | | Etotal =764.493 grad(E)=62.197 E(BOND)=255.410 E(ANGL)=345.834 | | E(IMPR)=78.500 E(VDW )=25.912 E(CDIH)=41.263 E(NOE )=17.574 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1597.206 E(kin)=791.820 temperature=987.515 | | Etotal =805.385 grad(E)=68.063 E(BOND)=278.348 E(ANGL)=377.987 | | E(IMPR)=71.242 E(VDW )=24.703 E(CDIH)=34.357 E(NOE )=18.748 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1596.061 E(kin)=822.225 temperature=1025.433 | | Etotal =773.837 grad(E)=65.733 E(BOND)=275.268 E(ANGL)=337.856 | | E(IMPR)=75.821 E(VDW )=26.629 E(CDIH)=25.543 E(NOE )=32.719 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1580.482 E(kin)=833.746 temperature=1039.802 | | Etotal =746.736 grad(E)=62.897 E(BOND)=259.456 E(ANGL)=337.784 | | E(IMPR)=73.348 E(VDW )=28.614 E(CDIH)=22.024 E(NOE )=25.510 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1568.485 E(kin)=847.907 temperature=1057.463 | | Etotal =720.578 grad(E)=62.175 E(BOND)=224.127 E(ANGL)=350.650 | | E(IMPR)=69.290 E(VDW )=34.298 E(CDIH)=26.665 E(NOE )=15.548 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1590.403 E(kin)=782.654 temperature=976.083 | | Etotal =807.749 grad(E)=65.787 E(BOND)=262.915 E(ANGL)=385.038 | | E(IMPR)=67.741 E(VDW )=37.145 E(CDIH)=28.919 E(NOE )=25.992 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1619.107 E(kin)=835.147 temperature=1041.549 | | Etotal =783.960 grad(E)=61.800 E(BOND)=246.327 E(ANGL)=355.138 | | E(IMPR)=93.585 E(VDW )=40.241 E(CDIH)=25.850 E(NOE )=22.819 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1624.024 E(kin)=804.896 temperature=1003.822 | | Etotal =819.128 grad(E)=64.535 E(BOND)=258.865 E(ANGL)=374.423 | | E(IMPR)=96.736 E(VDW )=41.723 E(CDIH)=20.583 E(NOE )=26.798 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1611.319 E(kin)=783.919 temperature=977.660 | | Etotal =827.401 grad(E)=66.528 E(BOND)=268.168 E(ANGL)=392.550 | | E(IMPR)=78.458 E(VDW )=40.965 E(CDIH)=22.894 E(NOE )=24.365 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1610.033 E(kin)=788.077 temperature=982.846 | | Etotal =821.956 grad(E)=67.254 E(BOND)=289.939 E(ANGL)=366.260 | | E(IMPR)=81.575 E(VDW )=37.237 E(CDIH)=22.207 E(NOE )=24.737 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1614.021 E(kin)=783.035 temperature=976.558 | | Etotal =830.985 grad(E)=66.158 E(BOND)=269.316 E(ANGL)=392.081 | | E(IMPR)=88.911 E(VDW )=32.764 E(CDIH)=19.206 E(NOE )=28.707 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1627.630 E(kin)=804.093 temperature=1002.821 | | Etotal =823.537 grad(E)=65.544 E(BOND)=276.573 E(ANGL)=396.546 | | E(IMPR)=57.886 E(VDW )=28.762 E(CDIH)=25.041 E(NOE )=38.731 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1618.348 E(kin)=760.108 temperature=947.965 | | Etotal =858.240 grad(E)=69.942 E(BOND)=317.525 E(ANGL)=387.048 | | E(IMPR)=71.813 E(VDW )=27.511 E(CDIH)=23.921 E(NOE )=30.422 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1595.950 E(kin)=802.681 temperature=1001.059 | | Etotal =793.269 grad(E)=64.239 E(BOND)=250.337 E(ANGL)=396.472 | | E(IMPR)=74.981 E(VDW )=26.739 E(CDIH)=17.209 E(NOE )=27.530 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1591.154 E(kin)=791.750 temperature=987.427 | | Etotal =799.405 grad(E)=65.476 E(BOND)=259.427 E(ANGL)=387.001 | | E(IMPR)=59.831 E(VDW )=24.004 E(CDIH)=25.655 E(NOE )=43.487 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1605.386 E(kin)=815.465 temperature=1017.003 | | Etotal =789.921 grad(E)=65.119 E(BOND)=241.892 E(ANGL)=392.487 | | E(IMPR)=68.718 E(VDW )=25.188 E(CDIH)=29.607 E(NOE )=32.029 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1610.046 E(kin)=809.538 temperature=1009.611 | | Etotal =800.508 grad(E)=65.097 E(BOND)=256.602 E(ANGL)=391.712 | | E(IMPR)=70.086 E(VDW )=25.620 E(CDIH)=30.171 E(NOE )=26.316 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1571.326 E(kin)=775.932 temperature=967.700 | | Etotal =795.394 grad(E)=65.440 E(BOND)=269.773 E(ANGL)=392.390 | | E(IMPR)=58.115 E(VDW )=27.417 E(CDIH)=30.133 E(NOE )=17.565 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1603.280 E(kin)=769.684 temperature=959.908 | | Etotal =833.595 grad(E)=66.216 E(BOND)=247.435 E(ANGL)=420.756 | | E(IMPR)=80.214 E(VDW )=28.972 E(CDIH)=40.921 E(NOE )=15.299 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1589.303 E(kin)=769.225 temperature=959.335 | | Etotal =820.078 grad(E)=67.742 E(BOND)=241.417 E(ANGL)=419.126 | | E(IMPR)=92.438 E(VDW )=26.810 E(CDIH)=26.173 E(NOE )=14.113 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1574.841 E(kin)=794.345 temperature=990.664 | | Etotal =780.496 grad(E)=64.459 E(BOND)=231.539 E(ANGL)=402.951 | | E(IMPR)=76.050 E(VDW )=26.110 E(CDIH)=27.035 E(NOE )=16.811 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1575.261 E(kin)=832.000 temperature=1037.625 | | Etotal =743.261 grad(E)=62.448 E(BOND)=255.468 E(ANGL)=361.681 | | E(IMPR)=67.314 E(VDW )=25.015 E(CDIH)=20.675 E(NOE )=13.108 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1554.144 E(kin)=782.469 temperature=975.852 | | Etotal =771.675 grad(E)=64.467 E(BOND)=237.536 E(ANGL)=393.876 | | E(IMPR)=78.112 E(VDW )=25.842 E(CDIH)=17.939 E(NOE )=18.370 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1571.713 E(kin)=800.741 temperature=998.640 | | Etotal =770.972 grad(E)=64.858 E(BOND)=237.227 E(ANGL)=381.972 | | E(IMPR)=90.898 E(VDW )=24.130 E(CDIH)=22.550 E(NOE )=14.196 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1555.596 E(kin)=798.414 temperature=995.738 | | Etotal =757.182 grad(E)=60.049 E(BOND)=252.046 E(ANGL)=372.811 | | E(IMPR)=74.661 E(VDW )=25.590 E(CDIH)=16.263 E(NOE )=15.811 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1539.422 E(kin)=785.700 temperature=979.882 | | Etotal =753.722 grad(E)=63.900 E(BOND)=231.322 E(ANGL)=374.149 | | E(IMPR)=82.735 E(VDW )=25.350 E(CDIH)=20.351 E(NOE )=19.816 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1569.222 E(kin)=825.204 temperature=1029.149 | | Etotal =744.017 grad(E)=61.366 E(BOND)=241.463 E(ANGL)=354.664 | | E(IMPR)=71.246 E(VDW )=23.330 E(CDIH)=22.832 E(NOE )=30.482 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1579.362 E(kin)=812.219 temperature=1012.954 | | Etotal =767.143 grad(E)=63.073 E(BOND)=269.734 E(ANGL)=333.884 | | E(IMPR)=96.480 E(VDW )=22.616 E(CDIH)=20.017 E(NOE )=24.412 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1540.868 E(kin)=792.241 temperature=988.039 | | Etotal =748.628 grad(E)=62.601 E(BOND)=230.282 E(ANGL)=363.684 | | E(IMPR)=79.232 E(VDW )=19.455 E(CDIH)=22.764 E(NOE )=33.211 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1573.160 E(kin)=815.821 temperature=1017.447 | | Etotal =757.339 grad(E)=63.906 E(BOND)=254.398 E(ANGL)=350.443 | | E(IMPR)=91.151 E(VDW )=19.485 E(CDIH)=18.452 E(NOE )=23.409 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1548.620 E(kin)=776.554 temperature=968.476 | | Etotal =772.065 grad(E)=64.282 E(BOND)=269.208 E(ANGL)=375.405 | | E(IMPR)=74.653 E(VDW )=18.081 E(CDIH)=15.506 E(NOE )=19.212 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1570.589 E(kin)=809.853 temperature=1010.004 | | Etotal =760.736 grad(E)=65.338 E(BOND)=249.082 E(ANGL)=365.398 | | E(IMPR)=85.574 E(VDW )=18.039 E(CDIH)=19.332 E(NOE )=23.311 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1572.958 E(kin)=766.151 temperature=955.501 | | Etotal =806.807 grad(E)=66.277 E(BOND)=264.556 E(ANGL)=402.107 | | E(IMPR)=71.504 E(VDW )=17.858 E(CDIH)=27.449 E(NOE )=23.333 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1577.325 E(kin)=831.101 temperature=1036.503 | | Etotal =746.224 grad(E)=61.825 E(BOND)=238.311 E(ANGL)=374.672 | | E(IMPR)=68.490 E(VDW )=18.597 E(CDIH)=26.598 E(NOE )=19.556 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1577.317 E(kin)=815.136 temperature=1016.593 | | Etotal =762.181 grad(E)=63.296 E(BOND)=240.080 E(ANGL)=388.516 | | E(IMPR)=89.165 E(VDW )=18.335 E(CDIH)=13.834 E(NOE )=12.250 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1548.456 E(kin)=807.698 temperature=1007.317 | | Etotal =740.758 grad(E)=64.019 E(BOND)=297.177 E(ANGL)=327.694 | | E(IMPR)=62.515 E(VDW )=18.873 E(CDIH)=21.422 E(NOE )=13.077 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1568.220 E(kin)=781.104 temperature=974.150 | | Etotal =787.116 grad(E)=66.140 E(BOND)=278.852 E(ANGL)=365.907 | | E(IMPR)=75.387 E(VDW )=20.631 E(CDIH)=26.952 E(NOE )=19.387 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1572.043 E(kin)=834.274 temperature=1040.460 | | Etotal =737.769 grad(E)=61.243 E(BOND)=217.505 E(ANGL)=384.218 | | E(IMPR)=68.568 E(VDW )=21.939 E(CDIH)=20.919 E(NOE )=24.620 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1554.463 E(kin)=794.642 temperature=991.034 | | Etotal =759.820 grad(E)=62.709 E(BOND)=262.107 E(ANGL)=350.391 | | E(IMPR)=81.986 E(VDW )=22.433 E(CDIH)=25.988 E(NOE )=16.915 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1561.719 E(kin)=788.615 temperature=983.517 | | Etotal =773.104 grad(E)=62.839 E(BOND)=260.018 E(ANGL)=366.995 | | E(IMPR)=82.459 E(VDW )=20.671 E(CDIH)=22.637 E(NOE )=20.324 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1548.980 E(kin)=839.128 temperature=1046.514 | | Etotal =709.852 grad(E)=59.885 E(BOND)=227.896 E(ANGL)=345.930 | | E(IMPR)=83.585 E(VDW )=20.893 E(CDIH)=16.116 E(NOE )=15.433 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1535.154 E(kin)=796.517 temperature=993.372 | | Etotal =738.637 grad(E)=61.482 E(BOND)=244.962 E(ANGL)=359.630 | | E(IMPR)=66.289 E(VDW )=22.429 E(CDIH)=14.227 E(NOE )=31.099 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1576.294 E(kin)=803.486 temperature=1002.063 | | Etotal =772.808 grad(E)=64.029 E(BOND)=251.683 E(ANGL)=396.892 | | E(IMPR)=70.227 E(VDW )=21.691 E(CDIH)=16.519 E(NOE )=15.796 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1587.057 E(kin)=779.887 temperature=972.631 | | Etotal =807.170 grad(E)=64.696 E(BOND)=286.357 E(ANGL)=363.059 | | E(IMPR)=81.252 E(VDW )=20.668 E(CDIH)=33.449 E(NOE )=22.386 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1604.210 E(kin)=764.117 temperature=952.964 | | Etotal =840.093 grad(E)=67.145 E(BOND)=286.021 E(ANGL)=392.335 | | E(IMPR)=79.177 E(VDW )=19.741 E(CDIH)=38.036 E(NOE )=24.783 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1550.153 E(kin)=775.481 temperature=967.138 | | Etotal =774.672 grad(E)=64.711 E(BOND)=275.451 E(ANGL)=357.247 | | E(IMPR)=76.643 E(VDW )=19.169 E(CDIH)=25.329 E(NOE )=20.833 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1548.827 E(kin)=762.017 temperature=950.345 | | Etotal =786.810 grad(E)=63.572 E(BOND)=261.146 E(ANGL)=374.383 | | E(IMPR)=83.062 E(VDW )=18.358 E(CDIH)=27.106 E(NOE )=22.756 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1583.543 E(kin)=813.347 temperature=1014.361 | | Etotal =770.196 grad(E)=64.527 E(BOND)=265.734 E(ANGL)=350.812 | | E(IMPR)=90.702 E(VDW )=19.716 E(CDIH)=25.334 E(NOE )=17.898 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1585.755 E(kin)=824.386 temperature=1028.129 | | Etotal =761.369 grad(E)=63.598 E(BOND)=249.382 E(ANGL)=365.579 | | E(IMPR)=70.602 E(VDW )=20.290 E(CDIH)=28.778 E(NOE )=26.737 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1581.471 E(kin)=792.515 temperature=988.380 | | Etotal =788.956 grad(E)=66.305 E(BOND)=266.386 E(ANGL)=372.795 | | E(IMPR)=79.782 E(VDW )=21.762 E(CDIH)=28.782 E(NOE )=19.449 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1593.448 E(kin)=835.483 temperature=1041.968 | | Etotal =757.965 grad(E)=63.652 E(BOND)=247.652 E(ANGL)=347.405 | | E(IMPR)=88.624 E(VDW )=21.039 E(CDIH)=37.314 E(NOE )=15.932 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1615.174 E(kin)=859.903 temperature=1072.424 | | Etotal =755.270 grad(E)=61.294 E(BOND)=250.258 E(ANGL)=340.354 | | E(IMPR)=84.807 E(VDW )=21.697 E(CDIH)=40.493 E(NOE )=17.661 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1568.037 E(kin)=810.489 temperature=1010.797 | | Etotal =757.548 grad(E)=63.284 E(BOND)=256.270 E(ANGL)=348.367 | | E(IMPR)=79.337 E(VDW )=23.256 E(CDIH)=30.914 E(NOE )=19.405 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1597.234 E(kin)=875.317 temperature=1091.646 | | Etotal =721.918 grad(E)=58.516 E(BOND)=223.144 E(ANGL)=353.223 | | E(IMPR)=71.388 E(VDW )=25.826 E(CDIH)=34.847 E(NOE )=13.488 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1589.638 E(kin)=812.365 temperature=1013.137 | | Etotal =777.272 grad(E)=64.753 E(BOND)=248.601 E(ANGL)=375.964 | | E(IMPR)=78.610 E(VDW )=27.169 E(CDIH)=34.845 E(NOE )=12.084 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1554.172 E(kin)=825.887 temperature=1030.001 | | Etotal =728.284 grad(E)=61.976 E(BOND)=241.703 E(ANGL)=334.331 | | E(IMPR)=76.797 E(VDW )=27.038 E(CDIH)=26.781 E(NOE )=21.635 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1559.333 E(kin)=789.658 temperature=984.818 | | Etotal =769.675 grad(E)=65.166 E(BOND)=258.921 E(ANGL)=348.115 | | E(IMPR)=79.033 E(VDW )=28.952 E(CDIH)=24.206 E(NOE )=30.448 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1558.924 E(kin)=800.966 temperature=998.921 | | Etotal =757.958 grad(E)=62.749 E(BOND)=290.860 E(ANGL)=328.733 | | E(IMPR)=66.826 E(VDW )=32.901 E(CDIH)=23.399 E(NOE )=15.239 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1592.989 E(kin)=819.841 temperature=1022.460 | | Etotal =773.148 grad(E)=64.259 E(BOND)=262.390 E(ANGL)=356.609 | | E(IMPR)=80.429 E(VDW )=34.085 E(CDIH)=25.048 E(NOE )=14.587 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1596.469 E(kin)=806.992 temperature=1006.436 | | Etotal =789.477 grad(E)=65.672 E(BOND)=252.736 E(ANGL)=398.505 | | E(IMPR)=65.883 E(VDW )=37.800 E(CDIH)=22.397 E(NOE )=12.156 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1586.263 E(kin)=827.447 temperature=1031.946 | | Etotal =758.816 grad(E)=65.766 E(BOND)=240.462 E(ANGL)=373.596 | | E(IMPR)=66.544 E(VDW )=36.869 E(CDIH)=22.443 E(NOE )=18.902 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1597.902 E(kin)=829.247 temperature=1034.192 | | Etotal =768.655 grad(E)=64.134 E(BOND)=260.051 E(ANGL)=347.887 | | E(IMPR)=88.181 E(VDW )=36.258 E(CDIH)=25.308 E(NOE )=10.971 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1598.332 E(kin)=834.253 temperature=1040.434 | | Etotal =764.079 grad(E)=62.638 E(BOND)=266.670 E(ANGL)=354.774 | | E(IMPR)=68.863 E(VDW )=35.132 E(CDIH)=23.316 E(NOE )=15.324 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1577.479 E(kin)=776.173 temperature=968.000 | | Etotal =801.306 grad(E)=65.477 E(BOND)=264.318 E(ANGL)=392.389 | | E(IMPR)=70.457 E(VDW )=35.395 E(CDIH)=22.356 E(NOE )=16.391 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1586.401 E(kin)=840.980 temperature=1048.824 | | Etotal =745.421 grad(E)=65.617 E(BOND)=271.357 E(ANGL)=331.022 | | E(IMPR)=74.674 E(VDW )=33.014 E(CDIH)=24.018 E(NOE )=11.336 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1595.341 E(kin)=775.374 temperature=967.003 | | Etotal =819.967 grad(E)=70.073 E(BOND)=277.905 E(ANGL)=390.516 | | E(IMPR)=71.645 E(VDW )=30.451 E(CDIH)=29.752 E(NOE )=19.698 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1575.336 E(kin)=840.475 temperature=1048.193 | | Etotal =734.861 grad(E)=64.650 E(BOND)=256.753 E(ANGL)=333.296 | | E(IMPR)=74.823 E(VDW )=28.896 E(CDIH)=25.715 E(NOE )=15.378 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1581.657 E(kin)=795.088 temperature=991.590 | | Etotal =786.569 grad(E)=67.350 E(BOND)=274.924 E(ANGL)=347.713 | | E(IMPR)=87.420 E(VDW )=27.295 E(CDIH)=25.638 E(NOE )=23.580 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1576.713 E(kin)=800.740 temperature=998.639 | | Etotal =775.973 grad(E)=65.345 E(BOND)=247.496 E(ANGL)=369.292 | | E(IMPR)=95.810 E(VDW )=24.588 E(CDIH)=27.306 E(NOE )=11.481 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1552.168 E(kin)=791.327 temperature=986.900 | | Etotal =760.841 grad(E)=66.303 E(BOND)=258.389 E(ANGL)=349.546 | | E(IMPR)=87.346 E(VDW )=20.844 E(CDIH)=25.918 E(NOE )=18.798 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1553.033 E(kin)=812.553 temperature=1013.371 | | Etotal =740.480 grad(E)=64.449 E(BOND)=250.738 E(ANGL)=333.229 | | E(IMPR)=100.801 E(VDW )=19.834 E(CDIH)=18.211 E(NOE )=17.667 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1571.275 E(kin)=777.123 temperature=969.184 | | Etotal =794.153 grad(E)=66.303 E(BOND)=269.263 E(ANGL)=387.307 | | E(IMPR)=83.708 E(VDW )=20.805 E(CDIH)=21.111 E(NOE )=11.958 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1574.951 E(kin)=789.847 temperature=985.053 | | Etotal =785.104 grad(E)=67.482 E(BOND)=274.918 E(ANGL)=345.479 | | E(IMPR)=98.059 E(VDW )=20.774 E(CDIH)=28.624 E(NOE )=17.250 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1576.072 E(kin)=801.801 temperature=999.961 | | Etotal =774.272 grad(E)=67.717 E(BOND)=289.365 E(ANGL)=353.393 | | E(IMPR)=71.478 E(VDW )=20.672 E(CDIH)=22.615 E(NOE )=16.749 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1558.839 E(kin)=811.335 temperature=1011.852 | | Etotal =747.504 grad(E)=64.057 E(BOND)=242.231 E(ANGL)=355.489 | | E(IMPR)=86.192 E(VDW )=22.428 E(CDIH)=25.276 E(NOE )=15.888 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1554.630 E(kin)=786.573 temperature=980.970 | | Etotal =768.057 grad(E)=66.833 E(BOND)=255.356 E(ANGL)=371.382 | | E(IMPR)=76.400 E(VDW )=22.308 E(CDIH)=23.791 E(NOE )=18.820 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1564.986 E(kin)=784.357 temperature=978.206 | | Etotal =780.629 grad(E)=67.058 E(BOND)=275.523 E(ANGL)=358.612 | | E(IMPR)=79.893 E(VDW )=23.776 E(CDIH)=18.018 E(NOE )=24.808 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2757.067 E(kin)=867.803 temperature=1082.276 | | Etotal =1889.264 grad(E)=145.784 E(BOND)=249.529 E(ANGL)=756.798 | | E(IMPR)=822.938 E(VDW )=23.539 E(CDIH)=17.376 E(NOE )=19.084 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1773.172 E(kin)=888.601 temperature=1108.213 | | Etotal =884.571 grad(E)=100.619 E(BOND)=256.919 E(ANGL)=366.001 | | E(IMPR)=194.124 E(VDW )=22.231 E(CDIH)=23.761 E(NOE )=21.536 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1680.943 E(kin)=759.385 temperature=947.063 | | Etotal =921.558 grad(E)=94.751 E(BOND)=286.284 E(ANGL)=370.994 | | E(IMPR)=194.047 E(VDW )=22.800 E(CDIH)=25.494 E(NOE )=21.940 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1692.002 E(kin)=806.765 temperature=1006.153 | | Etotal =885.236 grad(E)=92.510 E(BOND)=304.530 E(ANGL)=357.869 | | E(IMPR)=153.725 E(VDW )=23.594 E(CDIH)=30.756 E(NOE )=14.763 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1706.390 E(kin)=851.977 temperature=1062.539 | | Etotal =854.413 grad(E)=93.536 E(BOND)=257.831 E(ANGL)=393.996 | | E(IMPR)=133.342 E(VDW )=21.703 E(CDIH)=28.562 E(NOE )=18.978 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1693.178 E(kin)=802.862 temperature=1001.286 | | Etotal =890.315 grad(E)=94.447 E(BOND)=278.125 E(ANGL)=407.317 | | E(IMPR)=141.108 E(VDW )=21.506 E(CDIH)=22.662 E(NOE )=19.597 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1691.811 E(kin)=780.701 temperature=973.648 | | Etotal =911.109 grad(E)=98.020 E(BOND)=285.048 E(ANGL)=429.078 | | E(IMPR)=137.764 E(VDW )=20.157 E(CDIH)=20.244 E(NOE )=18.818 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1703.982 E(kin)=829.504 temperature=1034.512 | | Etotal =874.478 grad(E)=98.332 E(BOND)=293.444 E(ANGL)=385.248 | | E(IMPR)=139.009 E(VDW )=20.409 E(CDIH)=17.070 E(NOE )=19.298 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1677.695 E(kin)=764.291 temperature=953.182 | | Etotal =913.403 grad(E)=95.320 E(BOND)=294.563 E(ANGL)=410.903 | | E(IMPR)=146.542 E(VDW )=19.992 E(CDIH)=16.126 E(NOE )=25.278 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1682.804 E(kin)=892.756 temperature=1113.396 | | Etotal =790.048 grad(E)=89.045 E(BOND)=231.993 E(ANGL)=373.946 | | E(IMPR)=116.526 E(VDW )=20.342 E(CDIH)=16.092 E(NOE )=31.150 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1676.316 E(kin)=788.919 temperature=983.896 | | Etotal =887.398 grad(E)=96.325 E(BOND)=276.443 E(ANGL)=408.011 | | E(IMPR)=140.439 E(VDW )=19.375 E(CDIH)=19.133 E(NOE )=23.996 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1672.291 E(kin)=813.497 temperature=1014.548 | | Etotal =858.794 grad(E)=96.106 E(BOND)=269.986 E(ANGL)=417.513 | | E(IMPR)=118.521 E(VDW )=18.546 E(CDIH)=22.359 E(NOE )=11.868 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1699.377 E(kin)=763.380 temperature=952.045 | | Etotal =935.997 grad(E)=102.004 E(BOND)=339.424 E(ANGL)=386.518 | | E(IMPR)=148.346 E(VDW )=16.773 E(CDIH)=22.254 E(NOE )=22.682 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1682.184 E(kin)=808.928 temperature=1008.850 | | Etotal =873.256 grad(E)=96.980 E(BOND)=301.704 E(ANGL)=390.542 | | E(IMPR)=120.574 E(VDW )=17.419 E(CDIH)=25.994 E(NOE )=17.024 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1699.522 E(kin)=795.213 temperature=991.746 | | Etotal =904.308 grad(E)=96.594 E(BOND)=308.812 E(ANGL)=411.830 | | E(IMPR)=128.319 E(VDW )=17.547 E(CDIH)=23.036 E(NOE )=14.763 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1688.958 E(kin)=806.964 temperature=1006.401 | | Etotal =881.994 grad(E)=97.101 E(BOND)=275.711 E(ANGL)=408.174 | | E(IMPR)=139.282 E(VDW )=17.100 E(CDIH)=25.837 E(NOE )=15.890 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1704.929 E(kin)=780.907 temperature=973.904 | | Etotal =924.022 grad(E)=100.948 E(BOND)=304.074 E(ANGL)=422.416 | | E(IMPR)=134.407 E(VDW )=18.037 E(CDIH)=22.953 E(NOE )=22.135 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1694.767 E(kin)=790.255 temperature=985.562 | | Etotal =904.512 grad(E)=99.848 E(BOND)=288.642 E(ANGL)=412.590 | | E(IMPR)=137.191 E(VDW )=18.609 E(CDIH)=27.771 E(NOE )=19.709 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1686.851 E(kin)=778.018 temperature=970.301 | | Etotal =908.833 grad(E)=101.400 E(BOND)=274.341 E(ANGL)=431.108 | | E(IMPR)=137.521 E(VDW )=19.421 E(CDIH)=17.653 E(NOE )=28.789 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1691.362 E(kin)=833.061 temperature=1038.948 | | Etotal =858.301 grad(E)=96.514 E(BOND)=275.215 E(ANGL)=407.928 | | E(IMPR)=122.128 E(VDW )=19.290 E(CDIH)=17.730 E(NOE )=16.010 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1662.901 E(kin)=786.513 temperature=980.896 | | Etotal =876.387 grad(E)=98.105 E(BOND)=260.736 E(ANGL)=414.419 | | E(IMPR)=142.346 E(VDW )=19.170 E(CDIH)=18.704 E(NOE )=21.013 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1663.512 E(kin)=810.059 temperature=1010.261 | | Etotal =853.452 grad(E)=95.700 E(BOND)=301.515 E(ANGL)=408.995 | | E(IMPR)=88.622 E(VDW )=21.760 E(CDIH)=17.578 E(NOE )=14.982 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1677.600 E(kin)=861.041 temperature=1073.843 | | Etotal =816.559 grad(E)=96.899 E(BOND)=277.812 E(ANGL)=355.772 | | E(IMPR)=131.432 E(VDW )=21.055 E(CDIH)=16.918 E(NOE )=13.571 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1679.228 E(kin)=802.982 temperature=1001.434 | | Etotal =876.246 grad(E)=101.419 E(BOND)=312.121 E(ANGL)=387.111 | | E(IMPR)=130.346 E(VDW )=19.741 E(CDIH)=14.060 E(NOE )=12.866 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1672.993 E(kin)=801.760 temperature=999.910 | | Etotal =871.234 grad(E)=97.939 E(BOND)=292.966 E(ANGL)=431.567 | | E(IMPR)=92.750 E(VDW )=20.150 E(CDIH)=21.687 E(NOE )=12.113 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1658.505 E(kin)=779.834 temperature=972.566 | | Etotal =878.671 grad(E)=96.122 E(BOND)=302.202 E(ANGL)=384.823 | | E(IMPR)=125.442 E(VDW )=18.246 E(CDIH)=21.299 E(NOE )=26.661 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1657.228 E(kin)=847.923 temperature=1057.483 | | Etotal =809.304 grad(E)=93.015 E(BOND)=288.759 E(ANGL)=356.273 | | E(IMPR)=108.406 E(VDW )=18.297 E(CDIH)=17.333 E(NOE )=20.236 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1656.967 E(kin)=818.379 temperature=1020.637 | | Etotal =838.587 grad(E)=91.922 E(BOND)=277.203 E(ANGL)=384.338 | | E(IMPR)=114.763 E(VDW )=17.408 E(CDIH)=19.074 E(NOE )=25.802 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1656.193 E(kin)=833.533 temperature=1039.537 | | Etotal =822.660 grad(E)=92.308 E(BOND)=259.481 E(ANGL)=400.226 | | E(IMPR)=102.670 E(VDW )=15.210 E(CDIH)=15.966 E(NOE )=29.107 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1677.917 E(kin)=830.565 temperature=1035.834 | | Etotal =847.353 grad(E)=97.254 E(BOND)=281.941 E(ANGL)=402.162 | | E(IMPR)=109.611 E(VDW )=15.372 E(CDIH)=14.380 E(NOE )=23.886 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1650.663 E(kin)=794.999 temperature=991.479 | | Etotal =855.664 grad(E)=93.612 E(BOND)=319.713 E(ANGL)=377.889 | | E(IMPR)=100.586 E(VDW )=15.343 E(CDIH)=15.777 E(NOE )=26.357 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1665.882 E(kin)=828.908 temperature=1033.768 | | Etotal =836.975 grad(E)=94.343 E(BOND)=304.917 E(ANGL)=378.742 | | E(IMPR)=92.995 E(VDW )=15.550 E(CDIH)=18.028 E(NOE )=26.743 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1672.950 E(kin)=815.364 temperature=1016.877 | | Etotal =857.586 grad(E)=97.491 E(BOND)=290.533 E(ANGL)=394.917 | | E(IMPR)=115.419 E(VDW )=16.399 E(CDIH)=17.776 E(NOE )=22.543 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1670.914 E(kin)=814.499 temperature=1015.798 | | Etotal =856.415 grad(E)=91.769 E(BOND)=283.989 E(ANGL)=397.068 | | E(IMPR)=114.347 E(VDW )=16.452 E(CDIH)=21.216 E(NOE )=23.344 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1694.554 E(kin)=803.944 temperature=1002.634 | | Etotal =890.610 grad(E)=98.600 E(BOND)=301.970 E(ANGL)=411.250 | | E(IMPR)=112.072 E(VDW )=16.391 E(CDIH)=21.901 E(NOE )=27.026 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1652.510 E(kin)=789.053 temperature=984.063 | | Etotal =863.457 grad(E)=94.263 E(BOND)=264.559 E(ANGL)=432.275 | | E(IMPR)=115.471 E(VDW )=16.360 E(CDIH)=13.798 E(NOE )=20.994 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1653.996 E(kin)=784.786 temperature=978.741 | | Etotal =869.210 grad(E)=94.449 E(BOND)=279.780 E(ANGL)=419.037 | | E(IMPR)=119.193 E(VDW )=15.286 E(CDIH)=19.037 E(NOE )=16.878 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1675.292 E(kin)=845.130 temperature=1054.000 | | Etotal =830.161 grad(E)=94.251 E(BOND)=261.459 E(ANGL)=396.327 | | E(IMPR)=119.565 E(VDW )=16.669 E(CDIH)=17.386 E(NOE )=18.756 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1661.254 E(kin)=804.464 temperature=1003.283 | | Etotal =856.790 grad(E)=93.565 E(BOND)=249.423 E(ANGL)=410.573 | | E(IMPR)=143.939 E(VDW )=18.462 E(CDIH)=17.485 E(NOE )=16.907 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1681.435 E(kin)=790.058 temperature=985.317 | | Etotal =891.376 grad(E)=97.765 E(BOND)=309.325 E(ANGL)=413.061 | | E(IMPR)=110.088 E(VDW )=19.347 E(CDIH)=13.970 E(NOE )=25.585 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1666.818 E(kin)=869.123 temperature=1083.922 | | Etotal =797.695 grad(E)=92.159 E(BOND)=274.866 E(ANGL)=370.547 | | E(IMPR)=100.458 E(VDW )=19.533 E(CDIH)=12.349 E(NOE )=19.942 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1693.328 E(kin)=809.884 temperature=1010.042 | | Etotal =883.444 grad(E)=95.146 E(BOND)=260.277 E(ANGL)=438.812 | | E(IMPR)=128.526 E(VDW )=19.829 E(CDIH)=13.940 E(NOE )=22.059 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1683.417 E(kin)=823.831 temperature=1027.437 | | Etotal =859.586 grad(E)=96.510 E(BOND)=287.594 E(ANGL)=404.171 | | E(IMPR)=115.757 E(VDW )=19.588 E(CDIH)=15.767 E(NOE )=16.709 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1663.500 E(kin)=825.666 temperature=1029.726 | | Etotal =837.834 grad(E)=92.484 E(BOND)=293.324 E(ANGL)=389.500 | | E(IMPR)=100.264 E(VDW )=20.042 E(CDIH)=20.838 E(NOE )=13.865 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1689.474 E(kin)=795.427 temperature=992.013 | | Etotal =894.047 grad(E)=95.174 E(BOND)=325.806 E(ANGL)=395.193 | | E(IMPR)=104.356 E(VDW )=18.903 E(CDIH)=30.050 E(NOE )=19.738 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1689.903 E(kin)=787.013 temperature=981.519 | | Etotal =902.890 grad(E)=95.100 E(BOND)=321.478 E(ANGL)=421.043 | | E(IMPR)=106.118 E(VDW )=18.390 E(CDIH)=22.131 E(NOE )=13.730 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1657.645 E(kin)=822.965 temperature=1026.357 | | Etotal =834.679 grad(E)=93.459 E(BOND)=282.339 E(ANGL)=407.037 | | E(IMPR)=91.709 E(VDW )=17.845 E(CDIH)=14.242 E(NOE )=21.508 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1662.125 E(kin)=789.002 temperature=983.999 | | Etotal =873.123 grad(E)=97.970 E(BOND)=297.995 E(ANGL)=409.198 | | E(IMPR)=102.360 E(VDW )=17.492 E(CDIH)=12.351 E(NOE )=33.727 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1655.659 E(kin)=818.583 temperature=1020.892 | | Etotal =837.075 grad(E)=92.787 E(BOND)=266.040 E(ANGL)=417.406 | | E(IMPR)=93.710 E(VDW )=17.582 E(CDIH)=10.665 E(NOE )=31.672 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1689.469 E(kin)=793.788 temperature=989.968 | | Etotal =895.681 grad(E)=97.584 E(BOND)=327.926 E(ANGL)=403.928 | | E(IMPR)=109.509 E(VDW )=17.715 E(CDIH)=11.016 E(NOE )=25.586 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1659.582 E(kin)=869.346 temperature=1084.200 | | Etotal =790.236 grad(E)=92.005 E(BOND)=277.017 E(ANGL)=354.569 | | E(IMPR)=110.363 E(VDW )=17.402 E(CDIH)=12.105 E(NOE )=18.781 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1644.808 E(kin)=815.613 temperature=1017.188 | | Etotal =829.195 grad(E)=95.452 E(BOND)=290.918 E(ANGL)=386.632 | | E(IMPR)=107.195 E(VDW )=15.995 E(CDIH)=14.564 E(NOE )=13.890 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1645.506 E(kin)=802.754 temperature=1001.151 | | Etotal =842.752 grad(E)=94.448 E(BOND)=294.191 E(ANGL)=398.480 | | E(IMPR)=105.195 E(VDW )=15.857 E(CDIH)=16.524 E(NOE )=12.505 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1668.648 E(kin)=788.888 temperature=983.858 | | Etotal =879.760 grad(E)=94.761 E(BOND)=290.079 E(ANGL)=453.824 | | E(IMPR)=93.344 E(VDW )=15.924 E(CDIH)=12.923 E(NOE )=13.665 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1651.055 E(kin)=815.716 temperature=1017.316 | | Etotal =835.339 grad(E)=92.590 E(BOND)=291.015 E(ANGL)=381.383 | | E(IMPR)=108.298 E(VDW )=16.205 E(CDIH)=15.442 E(NOE )=22.996 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1660.418 E(kin)=763.516 temperature=952.215 | | Etotal =896.901 grad(E)=98.184 E(BOND)=306.305 E(ANGL)=410.166 | | E(IMPR)=118.831 E(VDW )=18.011 E(CDIH)=22.303 E(NOE )=21.285 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1684.701 E(kin)=833.312 temperature=1039.261 | | Etotal =851.389 grad(E)=97.604 E(BOND)=269.056 E(ANGL)=417.832 | | E(IMPR)=102.917 E(VDW )=18.820 E(CDIH)=22.085 E(NOE )=20.679 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1673.578 E(kin)=817.422 temperature=1019.443 | | Etotal =856.156 grad(E)=97.006 E(BOND)=273.095 E(ANGL)=415.547 | | E(IMPR)=100.451 E(VDW )=20.031 E(CDIH)=23.262 E(NOE )=23.769 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1670.790 E(kin)=789.452 temperature=984.561 | | Etotal =881.338 grad(E)=99.672 E(BOND)=298.680 E(ANGL)=406.485 | | E(IMPR)=119.608 E(VDW )=21.066 E(CDIH)=16.327 E(NOE )=19.171 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1662.395 E(kin)=772.649 temperature=963.605 | | Etotal =889.746 grad(E)=99.035 E(BOND)=274.822 E(ANGL)=444.815 | | E(IMPR)=125.606 E(VDW )=20.732 E(CDIH)=15.402 E(NOE )=8.370 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1676.958 E(kin)=801.380 temperature=999.437 | | Etotal =875.578 grad(E)=96.291 E(BOND)=302.297 E(ANGL)=410.593 | | E(IMPR)=112.041 E(VDW )=22.607 E(CDIH)=16.320 E(NOE )=11.720 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1667.104 E(kin)=829.795 temperature=1034.875 | | Etotal =837.309 grad(E)=95.750 E(BOND)=276.674 E(ANGL)=414.118 | | E(IMPR)=90.890 E(VDW )=22.506 E(CDIH)=15.584 E(NOE )=17.536 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1665.151 E(kin)=785.823 temperature=980.036 | | Etotal =879.327 grad(E)=94.933 E(BOND)=318.435 E(ANGL)=399.104 | | E(IMPR)=110.531 E(VDW )=23.657 E(CDIH)=14.788 E(NOE )=12.813 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1658.439 E(kin)=831.170 temperature=1036.589 | | Etotal =827.269 grad(E)=91.878 E(BOND)=292.989 E(ANGL)=357.488 | | E(IMPR)=116.415 E(VDW )=22.330 E(CDIH)=18.350 E(NOE )=19.697 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1676.908 E(kin)=759.943 temperature=947.759 | | Etotal =916.965 grad(E)=94.144 E(BOND)=297.149 E(ANGL)=446.227 | | E(IMPR)=101.052 E(VDW )=21.742 E(CDIH)=18.590 E(NOE )=32.205 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1669.530 E(kin)=809.139 temperature=1009.113 | | Etotal =860.392 grad(E)=96.482 E(BOND)=310.073 E(ANGL)=398.565 | | E(IMPR)=85.383 E(VDW )=20.405 E(CDIH)=21.883 E(NOE )=24.083 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1684.846 E(kin)=770.169 temperature=960.512 | | Etotal =914.677 grad(E)=93.880 E(BOND)=308.368 E(ANGL)=433.741 | | E(IMPR)=107.193 E(VDW )=20.257 E(CDIH)=22.178 E(NOE )=22.941 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1689.971 E(kin)=775.354 temperature=966.979 | | Etotal =914.617 grad(E)=95.189 E(BOND)=302.151 E(ANGL)=440.058 | | E(IMPR)=90.971 E(VDW )=18.389 E(CDIH)=27.710 E(NOE )=35.338 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1691.225 E(kin)=820.497 temperature=1023.279 | | Etotal =870.727 grad(E)=93.528 E(BOND)=321.846 E(ANGL)=391.595 | | E(IMPR)=93.673 E(VDW )=17.677 E(CDIH)=26.229 E(NOE )=19.707 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1689.668 E(kin)=808.338 temperature=1008.115 | | Etotal =881.329 grad(E)=93.541 E(BOND)=282.206 E(ANGL)=413.306 | | E(IMPR)=118.197 E(VDW )=18.768 E(CDIH)=22.500 E(NOE )=26.353 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1693.249 E(kin)=810.478 temperature=1010.783 | | Etotal =882.771 grad(E)=94.735 E(BOND)=306.728 E(ANGL)=402.568 | | E(IMPR)=116.326 E(VDW )=21.911 E(CDIH)=17.812 E(NOE )=17.426 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1674.818 E(kin)=773.058 temperature=964.115 | | Etotal =901.760 grad(E)=97.592 E(BOND)=313.336 E(ANGL)=429.644 | | E(IMPR)=105.578 E(VDW )=22.572 E(CDIH)=18.552 E(NOE )=12.079 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1671.632 E(kin)=792.212 temperature=988.003 | | Etotal =879.420 grad(E)=91.347 E(BOND)=297.438 E(ANGL)=436.373 | | E(IMPR)=90.647 E(VDW )=23.557 E(CDIH)=16.634 E(NOE )=14.770 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1694.393 E(kin)=763.642 temperature=952.371 | | Etotal =930.751 grad(E)=96.213 E(BOND)=326.235 E(ANGL)=424.969 | | E(IMPR)=113.891 E(VDW )=23.826 E(CDIH)=17.837 E(NOE )=23.993 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1697.544 E(kin)=760.780 temperature=948.803 | | Etotal =936.764 grad(E)=99.831 E(BOND)=291.844 E(ANGL)=435.685 | | E(IMPR)=140.393 E(VDW )=24.489 E(CDIH)=21.600 E(NOE )=22.753 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1696.072 E(kin)=789.387 temperature=984.480 | | Etotal =906.685 grad(E)=100.580 E(BOND)=315.477 E(ANGL)=422.909 | | E(IMPR)=106.617 E(VDW )=22.863 E(CDIH)=20.395 E(NOE )=18.424 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1685.221 E(kin)=775.777 temperature=967.507 | | Etotal =909.443 grad(E)=101.658 E(BOND)=291.390 E(ANGL)=447.320 | | E(IMPR)=113.687 E(VDW )=21.254 E(CDIH)=21.094 E(NOE )=14.698 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1677.081 E(kin)=802.745 temperature=1001.139 | | Etotal =874.336 grad(E)=96.005 E(BOND)=291.373 E(ANGL)=399.258 | | E(IMPR)=117.075 E(VDW )=18.809 E(CDIH)=21.294 E(NOE )=26.527 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1683.827 E(kin)=776.007 temperature=967.794 | | Etotal =907.820 grad(E)=99.123 E(BOND)=313.393 E(ANGL)=404.741 | | E(IMPR)=120.450 E(VDW )=16.832 E(CDIH)=18.829 E(NOE )=33.573 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1658.868 E(kin)=830.992 temperature=1036.368 | | Etotal =827.875 grad(E)=91.145 E(BOND)=244.493 E(ANGL)=407.179 | | E(IMPR)=121.890 E(VDW )=16.232 E(CDIH)=19.400 E(NOE )=18.682 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1672.637 E(kin)=854.256 temperature=1065.381 | | Etotal =818.381 grad(E)=95.528 E(BOND)=274.073 E(ANGL)=378.716 | | E(IMPR)=106.112 E(VDW )=16.010 E(CDIH)=21.318 E(NOE )=22.153 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1678.999 E(kin)=727.195 temperature=906.917 | | Etotal =951.804 grad(E)=100.255 E(BOND)=376.424 E(ANGL)=393.042 | | E(IMPR)=128.248 E(VDW )=17.399 E(CDIH)=19.930 E(NOE )=16.761 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1666.040 E(kin)=838.969 temperature=1046.316 | | Etotal =827.071 grad(E)=93.431 E(BOND)=306.138 E(ANGL)=368.511 | | E(IMPR)=104.046 E(VDW )=16.891 E(CDIH)=19.344 E(NOE )=12.142 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1670.418 E(kin)=814.796 temperature=1016.168 | | Etotal =855.622 grad(E)=95.010 E(BOND)=283.086 E(ANGL)=416.911 | | E(IMPR)=98.525 E(VDW )=15.980 E(CDIH)=19.090 E(NOE )=22.029 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1681.858 E(kin)=752.773 temperature=938.817 | | Etotal =929.085 grad(E)=98.582 E(BOND)=344.397 E(ANGL)=433.592 | | E(IMPR)=93.288 E(VDW )=16.158 E(CDIH)=20.479 E(NOE )=21.169 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1669.028 E(kin)=740.133 temperature=923.053 | | Etotal =928.895 grad(E)=98.630 E(BOND)=291.197 E(ANGL)=440.307 | | E(IMPR)=132.649 E(VDW )=17.963 E(CDIH)=21.398 E(NOE )=25.382 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1682.650 E(kin)=855.386 temperature=1066.791 | | Etotal =827.263 grad(E)=95.424 E(BOND)=276.380 E(ANGL)=384.479 | | E(IMPR)=106.332 E(VDW )=19.564 E(CDIH)=28.692 E(NOE )=11.817 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1674.346 E(kin)=758.582 temperature=946.061 | | Etotal =915.765 grad(E)=98.889 E(BOND)=343.995 E(ANGL)=420.869 | | E(IMPR)=97.536 E(VDW )=19.594 E(CDIH)=22.852 E(NOE )=10.919 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1658.921 E(kin)=781.178 temperature=974.243 | | Etotal =877.742 grad(E)=91.998 E(BOND)=285.620 E(ANGL)=437.555 | | E(IMPR)=95.408 E(VDW )=18.825 E(CDIH)=19.542 E(NOE )=20.793 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1658.087 E(kin)=868.653 temperature=1083.336 | | Etotal =789.434 grad(E)=91.724 E(BOND)=291.017 E(ANGL)=354.858 | | E(IMPR)=90.074 E(VDW )=18.768 E(CDIH)=17.788 E(NOE )=16.928 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1660.667 E(kin)=826.065 temperature=1030.222 | | Etotal =834.602 grad(E)=96.615 E(BOND)=265.856 E(ANGL)=374.624 | | E(IMPR)=132.815 E(VDW )=18.320 E(CDIH)=19.250 E(NOE )=23.737 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1676.523 E(kin)=846.686 temperature=1055.940 | | Etotal =829.837 grad(E)=95.385 E(BOND)=300.490 E(ANGL)=377.136 | | E(IMPR)=97.327 E(VDW )=20.140 E(CDIH)=20.810 E(NOE )=13.935 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1703.196 E(kin)=798.652 temperature=996.034 | | Etotal =904.545 grad(E)=102.792 E(BOND)=315.222 E(ANGL)=406.576 | | E(IMPR)=105.713 E(VDW )=19.217 E(CDIH)=24.320 E(NOE )=33.497 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1688.792 E(kin)=786.517 temperature=980.900 | | Etotal =902.275 grad(E)=97.393 E(BOND)=330.208 E(ANGL)=412.394 | | E(IMPR)=93.737 E(VDW )=18.139 E(CDIH)=20.583 E(NOE )=27.214 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1678.844 E(kin)=832.777 temperature=1038.594 | | Etotal =846.067 grad(E)=94.902 E(BOND)=298.153 E(ANGL)=370.915 | | E(IMPR)=111.395 E(VDW )=17.046 E(CDIH)=18.758 E(NOE )=29.800 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1691.813 E(kin)=761.816 temperature=950.094 | | Etotal =929.997 grad(E)=101.939 E(BOND)=318.922 E(ANGL)=428.947 | | E(IMPR)=122.451 E(VDW )=18.432 E(CDIH)=16.867 E(NOE )=24.378 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1709.748 E(kin)=773.968 temperature=965.250 | | Etotal =935.779 grad(E)=101.914 E(BOND)=286.244 E(ANGL)=463.934 | | E(IMPR)=114.928 E(VDW )=19.854 E(CDIH)=17.114 E(NOE )=33.705 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1712.708 E(kin)=830.237 temperature=1035.425 | | Etotal =882.471 grad(E)=101.123 E(BOND)=279.518 E(ANGL)=418.222 | | E(IMPR)=118.706 E(VDW )=20.471 E(CDIH)=18.070 E(NOE )=27.485 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1718.377 E(kin)=780.486 temperature=973.379 | | Etotal =937.891 grad(E)=103.019 E(BOND)=337.236 E(ANGL)=424.922 | | E(IMPR)=106.323 E(VDW )=21.512 E(CDIH)=18.629 E(NOE )=29.269 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1720.083 E(kin)=807.153 temperature=1006.637 | | Etotal =912.930 grad(E)=106.848 E(BOND)=335.722 E(ANGL)=401.988 | | E(IMPR)=115.771 E(VDW )=20.661 E(CDIH)=20.950 E(NOE )=17.837 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1679.174 E(kin)=808.521 temperature=1008.342 | | Etotal =870.654 grad(E)=98.499 E(BOND)=297.354 E(ANGL)=417.960 | | E(IMPR)=98.877 E(VDW )=19.547 E(CDIH)=19.174 E(NOE )=17.742 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1670.574 E(kin)=790.366 temperature=985.701 | | Etotal =880.208 grad(E)=98.790 E(BOND)=312.770 E(ANGL)=398.514 | | E(IMPR)=112.231 E(VDW )=18.398 E(CDIH)=16.448 E(NOE )=21.848 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1669.552 E(kin)=757.543 temperature=944.766 | | Etotal =912.009 grad(E)=95.696 E(BOND)=329.475 E(ANGL)=418.826 | | E(IMPR)=104.656 E(VDW )=19.535 E(CDIH)=16.146 E(NOE )=23.371 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1664.760 E(kin)=807.659 temperature=1007.268 | | Etotal =857.101 grad(E)=97.386 E(BOND)=296.344 E(ANGL)=394.007 | | E(IMPR)=115.513 E(VDW )=19.779 E(CDIH)=17.121 E(NOE )=14.337 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1674.164 E(kin)=796.638 temperature=993.523 | | Etotal =877.526 grad(E)=96.322 E(BOND)=285.052 E(ANGL)=412.484 | | E(IMPR)=111.918 E(VDW )=18.717 E(CDIH)=15.199 E(NOE )=34.156 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1668.569 E(kin)=848.281 temperature=1057.929 | | Etotal =820.289 grad(E)=92.118 E(BOND)=271.751 E(ANGL)=376.312 | | E(IMPR)=104.347 E(VDW )=17.305 E(CDIH)=17.575 E(NOE )=32.998 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1685.026 E(kin)=810.190 temperature=1010.424 | | Etotal =874.836 grad(E)=96.515 E(BOND)=321.102 E(ANGL)=374.884 | | E(IMPR)=108.582 E(VDW )=18.129 E(CDIH)=14.810 E(NOE )=37.328 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1678.678 E(kin)=808.287 temperature=1008.051 | | Etotal =870.392 grad(E)=98.606 E(BOND)=309.762 E(ANGL)=405.283 | | E(IMPR)=97.144 E(VDW )=20.151 E(CDIH)=13.574 E(NOE )=24.478 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1670.639 E(kin)=804.553 temperature=1003.393 | | Etotal =866.087 grad(E)=98.112 E(BOND)=301.536 E(ANGL)=383.848 | | E(IMPR)=114.821 E(VDW )=21.541 E(CDIH)=17.891 E(NOE )=26.451 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1663.188 E(kin)=816.082 temperature=1017.772 | | Etotal =847.106 grad(E)=94.384 E(BOND)=303.243 E(ANGL)=388.133 | | E(IMPR)=96.783 E(VDW )=22.619 E(CDIH)=18.871 E(NOE )=17.457 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1677.284 E(kin)=798.277 temperature=995.566 | | Etotal =879.008 grad(E)=97.065 E(BOND)=297.057 E(ANGL)=400.672 | | E(IMPR)=127.024 E(VDW )=23.815 E(CDIH)=14.201 E(NOE )=16.238 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1682.899 E(kin)=803.783 temperature=1002.433 | | Etotal =879.116 grad(E)=95.376 E(BOND)=313.504 E(ANGL)=393.870 | | E(IMPR)=102.721 E(VDW )=23.303 E(CDIH)=15.115 E(NOE )=30.603 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1694.746 E(kin)=798.764 temperature=996.174 | | Etotal =895.982 grad(E)=102.795 E(BOND)=309.583 E(ANGL)=400.128 | | E(IMPR)=121.807 E(VDW )=21.114 E(CDIH)=14.832 E(NOE )=28.520 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1682.548 E(kin)=809.291 temperature=1009.303 | | Etotal =873.257 grad(E)=103.386 E(BOND)=311.688 E(ANGL)=363.507 | | E(IMPR)=138.229 E(VDW )=19.651 E(CDIH)=17.195 E(NOE )=22.987 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1696.077 E(kin)=794.919 temperature=991.379 | | Etotal =901.158 grad(E)=101.735 E(BOND)=334.663 E(ANGL)=415.702 | | E(IMPR)=89.550 E(VDW )=19.174 E(CDIH)=21.598 E(NOE )=20.470 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1700.599 E(kin)=785.994 temperature=980.248 | | Etotal =914.605 grad(E)=104.525 E(BOND)=301.826 E(ANGL)=414.631 | | E(IMPR)=137.472 E(VDW )=18.233 E(CDIH)=20.346 E(NOE )=22.096 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1682.288 E(kin)=818.011 temperature=1020.178 | | Etotal =864.278 grad(E)=100.236 E(BOND)=310.114 E(ANGL)=388.599 | | E(IMPR)=106.966 E(VDW )=17.372 E(CDIH)=20.076 E(NOE )=21.152 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1683.943 E(kin)=828.397 temperature=1033.131 | | Etotal =855.546 grad(E)=101.561 E(BOND)=295.183 E(ANGL)=385.394 | | E(IMPR)=120.721 E(VDW )=17.719 E(CDIH)=16.706 E(NOE )=19.822 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1677.352 E(kin)=762.760 temperature=951.272 | | Etotal =914.591 grad(E)=101.011 E(BOND)=305.621 E(ANGL)=426.827 | | E(IMPR)=115.508 E(VDW )=17.364 E(CDIH)=16.068 E(NOE )=33.204 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1680.402 E(kin)=796.015 temperature=992.745 | | Etotal =884.388 grad(E)=100.572 E(BOND)=297.303 E(ANGL)=434.861 | | E(IMPR)=91.971 E(VDW )=17.466 E(CDIH)=14.673 E(NOE )=28.114 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1687.743 E(kin)=802.902 temperature=1001.335 | | Etotal =884.841 grad(E)=103.501 E(BOND)=283.910 E(ANGL)=408.365 | | E(IMPR)=140.207 E(VDW )=18.201 E(CDIH)=17.270 E(NOE )=16.888 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1665.379 E(kin)=828.565 temperature=1033.341 | | Etotal =836.814 grad(E)=96.409 E(BOND)=299.316 E(ANGL)=372.593 | | E(IMPR)=113.863 E(VDW )=18.483 E(CDIH)=17.805 E(NOE )=14.753 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1698.691 E(kin)=772.475 temperature=963.388 | | Etotal =926.216 grad(E)=103.971 E(BOND)=316.793 E(ANGL)=406.845 | | E(IMPR)=128.635 E(VDW )=18.974 E(CDIH)=16.166 E(NOE )=38.801 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1677.571 E(kin)=797.290 temperature=994.336 | | Etotal =880.281 grad(E)=100.750 E(BOND)=301.115 E(ANGL)=391.802 | | E(IMPR)=136.241 E(VDW )=18.076 E(CDIH)=10.951 E(NOE )=22.096 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1658.952 E(kin)=844.236 temperature=1052.885 | | Etotal =814.716 grad(E)=94.086 E(BOND)=293.833 E(ANGL)=381.353 | | E(IMPR)=88.052 E(VDW )=16.976 E(CDIH)=15.649 E(NOE )=18.853 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1679.486 E(kin)=788.486 temperature=983.356 | | Etotal =891.001 grad(E)=100.622 E(BOND)=306.453 E(ANGL)=414.374 | | E(IMPR)=107.351 E(VDW )=17.289 E(CDIH)=19.224 E(NOE )=26.310 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1672.302 E(kin)=842.619 temperature=1050.868 | | Etotal =829.682 grad(E)=93.605 E(BOND)=315.756 E(ANGL)=354.441 | | E(IMPR)=102.259 E(VDW )=16.185 E(CDIH)=25.187 E(NOE )=15.855 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1675.199 E(kin)=827.387 temperature=1031.872 | | Etotal =847.811 grad(E)=95.417 E(BOND)=307.748 E(ANGL)=378.183 | | E(IMPR)=97.837 E(VDW )=16.107 E(CDIH)=28.993 E(NOE )=18.943 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1678.723 E(kin)=774.167 temperature=965.498 | | Etotal =904.556 grad(E)=100.042 E(BOND)=289.592 E(ANGL)=438.058 | | E(IMPR)=119.726 E(VDW )=16.535 E(CDIH)=27.848 E(NOE )=12.797 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1679.923 E(kin)=799.170 temperature=996.681 | | Etotal =880.753 grad(E)=99.433 E(BOND)=306.034 E(ANGL)=423.185 | | E(IMPR)=90.860 E(VDW )=16.987 E(CDIH)=24.415 E(NOE )=19.272 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1667.092 E(kin)=763.056 temperature=951.641 | | Etotal =904.036 grad(E)=98.399 E(BOND)=293.125 E(ANGL)=442.243 | | E(IMPR)=109.311 E(VDW )=17.277 E(CDIH)=22.360 E(NOE )=19.719 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1697.519 E(kin)=819.065 temperature=1021.493 | | Etotal =878.454 grad(E)=102.677 E(BOND)=276.309 E(ANGL)=418.596 | | E(IMPR)=120.841 E(VDW )=17.470 E(CDIH)=21.403 E(NOE )=23.835 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1679.780 E(kin)=809.002 temperature=1008.942 | | Etotal =870.778 grad(E)=101.271 E(BOND)=288.413 E(ANGL)=421.331 | | E(IMPR)=108.565 E(VDW )=16.728 E(CDIH)=21.788 E(NOE )=13.953 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1703.722 E(kin)=746.395 temperature=930.863 | | Etotal =957.326 grad(E)=104.172 E(BOND)=347.735 E(ANGL)=438.991 | | E(IMPR)=115.388 E(VDW )=15.519 E(CDIH)=21.665 E(NOE )=18.029 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2666.053 E(kin)=819.924 temperature=1022.563 | | Etotal =1846.129 grad(E)=122.176 E(BOND)=294.880 E(ANGL)=410.958 | | E(IMPR)=107.923 E(VDW )=10.232 E(CDIH)=1001.024 E(NOE )=21.112 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1522.495 E(kin)=761.856 temperature=950.144 | | Etotal =760.640 grad(E)=82.811 E(BOND)=191.456 E(ANGL)=383.569 | | E(IMPR)=92.328 E(VDW )=7.963 E(CDIH)=40.756 E(NOE )=44.568 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00015 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1524.971 E(kin)=761.856 temperature=950.144 | | Etotal =763.116 grad(E)=82.813 E(BOND)=191.456 E(ANGL)=383.569 | | E(IMPR)=92.328 E(VDW )=10.439 E(CDIH)=40.756 E(NOE )=44.568 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1518.774 E(kin)=734.947 temperature=916.586 | | Etotal =783.826 grad(E)=84.043 E(BOND)=225.883 E(ANGL)=347.372 | | E(IMPR)=83.988 E(VDW )=12.481 E(CDIH)=28.918 E(NOE )=85.185 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01843 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1522.800 E(kin)=734.947 temperature=916.586 | | Etotal =787.852 grad(E)=84.046 E(BOND)=225.883 E(ANGL)=347.372 | | E(IMPR)=83.988 E(VDW )=16.506 E(CDIH)=28.918 E(NOE )=85.185 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1499.594 E(kin)=677.849 temperature=845.376 | | Etotal =821.745 grad(E)=85.967 E(BOND)=229.835 E(ANGL)=358.377 | | E(IMPR)=104.545 E(VDW )=22.136 E(CDIH)=30.089 E(NOE )=76.763 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994560 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1506.916 E(kin)=677.849 temperature=845.376 | | Etotal =829.067 grad(E)=85.966 E(BOND)=229.835 E(ANGL)=358.377 | | E(IMPR)=104.545 E(VDW )=29.458 E(CDIH)=30.089 E(NOE )=76.763 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1390.622 E(kin)=614.164 temperature=765.951 | | Etotal =776.458 grad(E)=82.121 E(BOND)=213.496 E(ANGL)=369.302 | | E(IMPR)=76.113 E(VDW )=31.316 E(CDIH)=11.851 E(NOE )=74.380 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.957439 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1401.352 E(kin)=614.164 temperature=765.951 | | Etotal =787.189 grad(E)=82.125 E(BOND)=213.496 E(ANGL)=369.302 | | E(IMPR)=76.113 E(VDW )=42.046 E(CDIH)=11.851 E(NOE )=74.380 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1306.193 E(kin)=610.768 temperature=761.716 | | Etotal =695.425 grad(E)=80.356 E(BOND)=171.533 E(ANGL)=321.877 | | E(IMPR)=85.150 E(VDW )=16.799 E(CDIH)=48.710 E(NOE )=51.356 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01562 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1310.846 E(kin)=610.768 temperature=761.716 | | Etotal =700.078 grad(E)=80.356 E(BOND)=171.533 E(ANGL)=321.877 | | E(IMPR)=85.150 E(VDW )=21.452 E(CDIH)=48.710 E(NOE )=51.356 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1226.513 E(kin)=537.152 temperature=669.907 | | Etotal =689.361 grad(E)=81.415 E(BOND)=191.636 E(ANGL)=308.376 | | E(IMPR)=83.083 E(VDW )=24.554 E(CDIH)=37.092 E(NOE )=44.620 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.957009 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1233.887 E(kin)=537.152 temperature=669.907 | | Etotal =696.734 grad(E)=81.414 E(BOND)=191.636 E(ANGL)=308.376 | | E(IMPR)=83.083 E(VDW )=31.927 E(CDIH)=37.092 E(NOE )=44.620 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1182.639 E(kin)=510.606 temperature=636.800 | | Etotal =672.033 grad(E)=81.893 E(BOND)=177.884 E(ANGL)=277.995 | | E(IMPR)=78.827 E(VDW )=40.195 E(CDIH)=48.422 E(NOE )=48.710 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979692 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1195.191 E(kin)=510.606 temperature=636.800 | | Etotal =684.585 grad(E)=81.901 E(BOND)=177.884 E(ANGL)=277.995 | | E(IMPR)=78.827 E(VDW )=52.747 E(CDIH)=48.422 E(NOE )=48.710 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1084.124 E(kin)=479.752 temperature=598.320 | | Etotal =604.373 grad(E)=73.875 E(BOND)=147.340 E(ANGL)=265.814 | | E(IMPR)=67.103 E(VDW )=31.480 E(CDIH)=53.753 E(NOE )=38.882 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997199 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1092.629 E(kin)=479.752 temperature=598.320 | | Etotal =612.877 grad(E)=73.890 E(BOND)=147.340 E(ANGL)=265.814 | | E(IMPR)=67.103 E(VDW )=39.984 E(CDIH)=53.753 E(NOE )=38.882 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=973.490 E(kin)=444.641 temperature=554.532 | | Etotal =528.849 grad(E)=68.556 E(BOND)=164.178 E(ANGL)=204.830 | | E(IMPR)=53.620 E(VDW )=26.326 E(CDIH)=16.310 E(NOE )=63.584 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00824 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=979.513 E(kin)=444.641 temperature=554.532 | | Etotal =534.872 grad(E)=68.556 E(BOND)=164.178 E(ANGL)=204.830 | | E(IMPR)=53.620 E(VDW )=32.350 E(CDIH)=16.310 E(NOE )=63.584 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=933.109 E(kin)=399.040 temperature=497.660 | | Etotal =534.070 grad(E)=69.794 E(BOND)=143.739 E(ANGL)=212.385 | | E(IMPR)=60.640 E(VDW )=28.233 E(CDIH)=18.359 E(NOE )=70.713 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995320 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=939.463 E(kin)=399.040 temperature=497.660 | | Etotal =540.424 grad(E)=69.800 E(BOND)=143.739 E(ANGL)=212.385 | | E(IMPR)=60.640 E(VDW )=34.587 E(CDIH)=18.359 E(NOE )=70.713 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=848.182 E(kin)=349.137 temperature=435.424 | | Etotal =499.045 grad(E)=66.556 E(BOND)=119.729 E(ANGL)=199.180 | | E(IMPR)=54.819 E(VDW )=30.121 E(CDIH)=14.493 E(NOE )=80.703 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967610 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=854.798 E(kin)=349.137 temperature=435.424 | | Etotal =505.661 grad(E)=66.592 E(BOND)=119.729 E(ANGL)=199.180 | | E(IMPR)=54.819 E(VDW )=36.737 E(CDIH)=14.493 E(NOE )=80.703 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=755.605 E(kin)=319.450 temperature=398.401 | | Etotal =436.155 grad(E)=59.356 E(BOND)=127.763 E(ANGL)=156.870 | | E(IMPR)=44.144 E(VDW )=32.703 E(CDIH)=27.415 E(NOE )=47.260 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996002 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=761.443 E(kin)=319.450 temperature=398.401 | | Etotal =441.993 grad(E)=59.372 E(BOND)=127.763 E(ANGL)=156.870 | | E(IMPR)=44.144 E(VDW )=38.540 E(CDIH)=27.415 E(NOE )=47.260 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=667.343 E(kin)=287.688 temperature=358.789 | | Etotal =379.655 grad(E)=54.655 E(BOND)=110.024 E(ANGL)=145.727 | | E(IMPR)=34.277 E(VDW )=22.252 E(CDIH)=15.112 E(NOE )=52.264 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02511 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=671.375 E(kin)=287.688 temperature=358.789 | | Etotal =383.687 grad(E)=54.662 E(BOND)=110.024 E(ANGL)=145.727 | | E(IMPR)=34.277 E(VDW )=26.283 E(CDIH)=15.112 E(NOE )=52.264 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=592.214 E(kin)=233.468 temperature=291.169 | | Etotal =358.745 grad(E)=54.666 E(BOND)=87.229 E(ANGL)=132.696 | | E(IMPR)=40.352 E(VDW )=17.740 E(CDIH)=21.531 E(NOE )=59.197 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970563 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=593.071 E(kin)=233.468 temperature=291.169 | | Etotal =359.603 grad(E)=54.660 E(BOND)=87.229 E(ANGL)=132.696 | | E(IMPR)=40.352 E(VDW )=18.598 E(CDIH)=21.531 E(NOE )=59.197 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=516.606 E(kin)=193.454 temperature=241.266 | | Etotal =323.151 grad(E)=52.016 E(BOND)=80.420 E(ANGL)=125.932 | | E(IMPR)=29.330 E(VDW )=20.920 E(CDIH)=16.847 E(NOE )=49.702 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965063 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=518.176 E(kin)=193.454 temperature=241.266 | | Etotal =324.721 grad(E)=52.022 E(BOND)=80.420 E(ANGL)=125.932 | | E(IMPR)=29.330 E(VDW )=22.490 E(CDIH)=16.847 E(NOE )=49.702 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=430.349 E(kin)=156.359 temperature=195.002 | | Etotal =273.990 grad(E)=45.996 E(BOND)=64.745 E(ANGL)=99.420 | | E(IMPR)=27.949 E(VDW )=12.376 E(CDIH)=15.145 E(NOE )=54.355 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975009 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=430.045 E(kin)=156.359 temperature=195.002 | | Etotal =273.686 grad(E)=46.015 E(BOND)=64.745 E(ANGL)=99.420 | | E(IMPR)=27.949 E(VDW )=12.072 E(CDIH)=15.145 E(NOE )=54.355 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=345.168 E(kin)=124.533 temperature=155.310 | | Etotal =220.635 grad(E)=39.406 E(BOND)=38.303 E(ANGL)=78.601 | | E(IMPR)=20.512 E(VDW )=7.371 E(CDIH)=11.068 E(NOE )=64.781 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03540 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=343.946 E(kin)=124.533 temperature=155.310 | | Etotal =219.413 grad(E)=39.430 E(BOND)=38.303 E(ANGL)=78.601 | | E(IMPR)=20.512 E(VDW )=6.149 E(CDIH)=11.068 E(NOE )=64.781 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=258.989 E(kin)=80.597 temperature=100.516 | | Etotal =178.392 grad(E)=34.220 E(BOND)=30.524 E(ANGL)=57.876 | | E(IMPR)=15.408 E(VDW )=3.495 E(CDIH)=9.777 E(NOE )=61.312 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00516 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =134.728 grad(E)=2.598 E(BOND)=4.607 E(ANGL)=22.584 | | E(IMPR)=3.592 E(VDW )=32.556 E(CDIH)=10.450 E(NOE )=60.938 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =130.082 grad(E)=2.039 E(BOND)=4.514 E(ANGL)=21.739 | | E(IMPR)=3.278 E(VDW )=29.484 E(CDIH)=10.396 E(NOE )=60.671 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =127.481 grad(E)=1.616 E(BOND)=4.878 E(ANGL)=21.423 | | E(IMPR)=3.074 E(VDW )=28.071 E(CDIH)=10.849 E(NOE )=59.185 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =125.323 grad(E)=1.467 E(BOND)=4.813 E(ANGL)=21.324 | | E(IMPR)=3.110 E(VDW )=27.088 E(CDIH)=11.179 E(NOE )=57.809 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =124.036 grad(E)=1.236 E(BOND)=4.587 E(ANGL)=21.393 | | E(IMPR)=3.173 E(VDW )=26.226 E(CDIH)=10.903 E(NOE )=57.754 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =122.513 grad(E)=0.836 E(BOND)=4.433 E(ANGL)=21.342 | | E(IMPR)=3.516 E(VDW )=24.656 E(CDIH)=10.543 E(NOE )=58.024 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =121.469 grad(E)=1.040 E(BOND)=4.149 E(ANGL)=21.062 | | E(IMPR)=3.324 E(VDW )=23.840 E(CDIH)=10.892 E(NOE )=58.202 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =120.439 grad(E)=0.892 E(BOND)=4.066 E(ANGL)=20.725 | | E(IMPR)=3.365 E(VDW )=23.286 E(CDIH)=11.488 E(NOE )=57.508 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =119.659 grad(E)=0.995 E(BOND)=4.058 E(ANGL)=20.363 | | E(IMPR)=3.316 E(VDW )=23.093 E(CDIH)=11.505 E(NOE )=57.325 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =118.902 grad(E)=0.714 E(BOND)=3.949 E(ANGL)=20.222 | | E(IMPR)=3.336 E(VDW )=22.443 E(CDIH)=10.970 E(NOE )=57.981 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =118.203 grad(E)=0.965 E(BOND)=3.814 E(ANGL)=20.497 | | E(IMPR)=3.340 E(VDW )=22.059 E(CDIH)=10.617 E(NOE )=57.877 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =117.231 grad(E)=0.983 E(BOND)=3.490 E(ANGL)=20.885 | | E(IMPR)=3.419 E(VDW )=21.419 E(CDIH)=10.637 E(NOE )=57.382 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =116.368 grad(E)=0.890 E(BOND)=3.503 E(ANGL)=20.638 | | E(IMPR)=3.362 E(VDW )=20.929 E(CDIH)=10.612 E(NOE )=57.323 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =115.853 grad(E)=0.694 E(BOND)=3.494 E(ANGL)=20.660 | | E(IMPR)=3.384 E(VDW )=20.701 E(CDIH)=10.611 E(NOE )=57.002 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =115.312 grad(E)=0.808 E(BOND)=3.718 E(ANGL)=20.499 | | E(IMPR)=3.324 E(VDW )=20.379 E(CDIH)=10.483 E(NOE )=56.909 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =114.801 grad(E)=0.734 E(BOND)=3.756 E(ANGL)=20.231 | | E(IMPR)=3.306 E(VDW )=20.125 E(CDIH)=10.496 E(NOE )=56.887 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =114.312 grad(E)=0.927 E(BOND)=3.746 E(ANGL)=20.228 | | E(IMPR)=3.149 E(VDW )=19.578 E(CDIH)=11.146 E(NOE )=56.465 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =113.574 grad(E)=0.947 E(BOND)=3.711 E(ANGL)=19.933 | | E(IMPR)=3.235 E(VDW )=19.254 E(CDIH)=11.729 E(NOE )=55.713 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.976 grad(E)=0.729 E(BOND)=3.570 E(ANGL)=19.765 | | E(IMPR)=3.253 E(VDW )=18.740 E(CDIH)=11.501 E(NOE )=56.146 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.526 grad(E)=0.610 E(BOND)=3.749 E(ANGL)=19.798 | | E(IMPR)=3.170 E(VDW )=18.417 E(CDIH)=11.181 E(NOE )=56.212 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.229 grad(E)=0.579 E(BOND)=3.833 E(ANGL)=19.609 | | E(IMPR)=3.214 E(VDW )=18.390 E(CDIH)=11.508 E(NOE )=55.674 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =111.907 grad(E)=0.421 E(BOND)=3.661 E(ANGL)=19.580 | | E(IMPR)=3.205 E(VDW )=18.155 E(CDIH)=12.021 E(NOE )=55.284 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.713 grad(E)=0.475 E(BOND)=3.661 E(ANGL)=19.686 | | E(IMPR)=3.208 E(VDW )=18.017 E(CDIH)=12.059 E(NOE )=55.082 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.519 grad(E)=0.352 E(BOND)=3.548 E(ANGL)=19.755 | | E(IMPR)=3.255 E(VDW )=17.803 E(CDIH)=11.901 E(NOE )=55.257 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =111.373 grad(E)=0.374 E(BOND)=3.567 E(ANGL)=19.819 | | E(IMPR)=3.282 E(VDW )=17.624 E(CDIH)=11.843 E(NOE )=55.237 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.222 grad(E)=0.589 E(BOND)=3.616 E(ANGL)=19.546 | | E(IMPR)=3.240 E(VDW )=17.692 E(CDIH)=11.639 E(NOE )=55.489 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0001 ----------------------- | Etotal =111.109 grad(E)=0.349 E(BOND)=3.621 E(ANGL)=19.458 | | E(IMPR)=3.190 E(VDW )=17.650 E(CDIH)=11.734 E(NOE )=55.456 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =111.045 grad(E)=0.235 E(BOND)=3.596 E(ANGL)=19.431 | | E(IMPR)=3.189 E(VDW )=17.568 E(CDIH)=11.783 E(NOE )=55.477 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =110.999 grad(E)=0.202 E(BOND)=3.591 E(ANGL)=19.450 | | E(IMPR)=3.172 E(VDW )=17.516 E(CDIH)=11.752 E(NOE )=55.518 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.961 grad(E)=0.175 E(BOND)=3.594 E(ANGL)=19.587 | | E(IMPR)=3.195 E(VDW )=17.455 E(CDIH)=11.679 E(NOE )=55.450 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.908 grad(E)=0.252 E(BOND)=3.602 E(ANGL)=19.690 | | E(IMPR)=3.230 E(VDW )=17.458 E(CDIH)=11.630 E(NOE )=55.297 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.820 grad(E)=0.313 E(BOND)=3.630 E(ANGL)=19.716 | | E(IMPR)=3.238 E(VDW )=17.410 E(CDIH)=11.687 E(NOE )=55.138 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =110.733 grad(E)=0.281 E(BOND)=3.601 E(ANGL)=19.643 | | E(IMPR)=3.232 E(VDW )=17.403 E(CDIH)=11.699 E(NOE )=55.154 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.640 grad(E)=0.237 E(BOND)=3.532 E(ANGL)=19.607 | | E(IMPR)=3.205 E(VDW )=17.363 E(CDIH)=11.805 E(NOE )=55.128 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.575 grad(E)=0.270 E(BOND)=3.464 E(ANGL)=19.509 | | E(IMPR)=3.230 E(VDW )=17.367 E(CDIH)=11.864 E(NOE )=55.139 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =110.511 grad(E)=0.233 E(BOND)=3.491 E(ANGL)=19.446 | | E(IMPR)=3.215 E(VDW )=17.224 E(CDIH)=11.969 E(NOE )=55.166 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =110.445 grad(E)=0.239 E(BOND)=3.527 E(ANGL)=19.451 | | E(IMPR)=3.210 E(VDW )=17.238 E(CDIH)=11.897 E(NOE )=55.121 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =110.409 grad(E)=0.184 E(BOND)=3.537 E(ANGL)=19.458 | | E(IMPR)=3.218 E(VDW )=17.295 E(CDIH)=11.894 E(NOE )=55.007 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =110.389 grad(E)=0.184 E(BOND)=3.546 E(ANGL)=19.502 | | E(IMPR)=3.219 E(VDW )=17.175 E(CDIH)=12.008 E(NOE )=54.938 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.352 grad(E)=0.215 E(BOND)=3.535 E(ANGL)=19.582 | | E(IMPR)=3.201 E(VDW )=17.138 E(CDIH)=12.022 E(NOE )=54.874 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.057 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.057 E(NOE)= 40.327 NOEPRI: RMS diff. = 0.081, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.081, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.814733E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.881 Energy= 0.012 C= 1.000 Equil= -70.065 Delta= -6.184 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.775 Energy= 0.037 C= 1.000 Equil= -31.762 Delta= -10.987 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.867 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.86744 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.360502E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.509 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.509131 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.383 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.383359 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_22.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_22.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 23.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.194902141E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.11778 -0.14561 -0.03542 ang. mom. [amu A/ps] : 20513.91737 142373.37974 -2522.20956 kin. ener. [Kcal/mol] : 1.16785 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1606.798 E(kin)=827.270 temperature=1031.725 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1946.365 E(kin)=804.223 temperature=1002.983 | | Etotal =1142.142 grad(E)=59.684 E(BOND)=221.211 E(ANGL)=371.531 | | E(IMPR)=94.532 E(VDW )=10.581 E(CDIH)=147.209 E(NOE )=297.077 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1825.746 E(kin)=821.559 temperature=1024.603 | | Etotal =1004.187 grad(E)=55.293 E(BOND)=204.478 E(ANGL)=375.873 | | E(IMPR)=71.700 E(VDW )=13.934 E(CDIH)=109.595 E(NOE )=228.607 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1773.773 E(kin)=813.380 temperature=1014.402 | | Etotal =960.393 grad(E)=55.198 E(BOND)=195.142 E(ANGL)=409.791 | | E(IMPR)=80.703 E(VDW )=17.659 E(CDIH)=89.065 E(NOE )=168.033 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1713.527 E(kin)=793.133 temperature=989.151 | | Etotal =920.394 grad(E)=53.646 E(BOND)=199.416 E(ANGL)=303.424 | | E(IMPR)=116.961 E(VDW )=19.642 E(CDIH)=98.156 E(NOE )=182.796 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1689.935 E(kin)=806.022 temperature=1005.226 | | Etotal =883.913 grad(E)=52.244 E(BOND)=215.644 E(ANGL)=324.134 | | E(IMPR)=82.466 E(VDW )=19.406 E(CDIH)=98.497 E(NOE )=143.767 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1648.362 E(kin)=806.290 temperature=1005.560 | | Etotal =842.072 grad(E)=51.787 E(BOND)=171.428 E(ANGL)=344.085 | | E(IMPR)=77.552 E(VDW )=17.381 E(CDIH)=93.005 E(NOE )=138.622 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1655.693 E(kin)=731.846 temperature=912.717 | | Etotal =923.847 grad(E)=56.438 E(BOND)=209.900 E(ANGL)=392.469 | | E(IMPR)=80.586 E(VDW )=17.218 E(CDIH)=87.788 E(NOE )=135.886 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1701.221 E(kin)=809.842 temperature=1009.990 | | Etotal =891.379 grad(E)=54.735 E(BOND)=220.280 E(ANGL)=336.027 | | E(IMPR)=72.077 E(VDW )=21.113 E(CDIH)=100.981 E(NOE )=140.901 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1718.767 E(kin)=799.579 temperature=997.191 | | Etotal =919.188 grad(E)=54.762 E(BOND)=185.261 E(ANGL)=370.407 | | E(IMPR)=92.548 E(VDW )=22.501 E(CDIH)=99.512 E(NOE )=148.958 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1723.971 E(kin)=797.230 temperature=994.262 | | Etotal =926.741 grad(E)=52.066 E(BOND)=181.187 E(ANGL)=373.093 | | E(IMPR)=98.076 E(VDW )=23.444 E(CDIH)=103.449 E(NOE )=147.492 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1777.405 E(kin)=815.862 temperature=1017.499 | | Etotal =961.542 grad(E)=55.784 E(BOND)=206.846 E(ANGL)=413.145 | | E(IMPR)=83.387 E(VDW )=25.393 E(CDIH)=98.496 E(NOE )=134.276 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1679.006 E(kin)=835.524 temperature=1042.020 | | Etotal =843.482 grad(E)=53.610 E(BOND)=182.621 E(ANGL)=337.294 | | E(IMPR)=88.227 E(VDW )=21.772 E(CDIH)=82.542 E(NOE )=131.025 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1664.564 E(kin)=800.792 temperature=998.704 | | Etotal =863.772 grad(E)=55.520 E(BOND)=197.089 E(ANGL)=333.238 | | E(IMPR)=100.208 E(VDW )=18.666 E(CDIH)=109.042 E(NOE )=105.528 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1623.422 E(kin)=781.389 temperature=974.505 | | Etotal =842.033 grad(E)=52.537 E(BOND)=177.207 E(ANGL)=368.432 | | E(IMPR)=75.919 E(VDW )=16.846 E(CDIH)=105.612 E(NOE )=98.017 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1604.687 E(kin)=807.767 temperature=1007.403 | | Etotal =796.920 grad(E)=53.367 E(BOND)=181.947 E(ANGL)=336.709 | | E(IMPR)=92.778 E(VDW )=15.657 E(CDIH)=91.098 E(NOE )=78.731 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1590.442 E(kin)=766.315 temperature=955.706 | | Etotal =824.127 grad(E)=54.900 E(BOND)=200.696 E(ANGL)=368.283 | | E(IMPR)=121.549 E(VDW )=15.832 E(CDIH)=82.317 E(NOE )=35.449 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1612.818 E(kin)=805.171 temperature=1004.165 | | Etotal =807.647 grad(E)=55.724 E(BOND)=184.892 E(ANGL)=415.499 | | E(IMPR)=78.879 E(VDW )=18.561 E(CDIH)=70.274 E(NOE )=39.542 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1599.860 E(kin)=799.239 temperature=996.767 | | Etotal =800.621 grad(E)=53.189 E(BOND)=192.371 E(ANGL)=383.678 | | E(IMPR)=93.726 E(VDW )=19.937 E(CDIH)=80.058 E(NOE )=30.851 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1623.961 E(kin)=820.689 temperature=1023.518 | | Etotal =803.272 grad(E)=52.496 E(BOND)=176.679 E(ANGL)=368.914 | | E(IMPR)=84.791 E(VDW )=20.731 E(CDIH)=88.859 E(NOE )=63.297 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1579.601 E(kin)=818.309 temperature=1020.550 | | Etotal =761.292 grad(E)=54.987 E(BOND)=202.036 E(ANGL)=348.897 | | E(IMPR)=77.849 E(VDW )=21.615 E(CDIH)=75.661 E(NOE )=35.234 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1539.195 E(kin)=787.074 temperature=981.595 | | Etotal =752.120 grad(E)=54.451 E(BOND)=226.686 E(ANGL)=333.512 | | E(IMPR)=81.006 E(VDW )=22.398 E(CDIH)=66.916 E(NOE )=21.604 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1570.605 E(kin)=797.272 temperature=994.313 | | Etotal =773.333 grad(E)=55.367 E(BOND)=200.200 E(ANGL)=403.437 | | E(IMPR)=76.273 E(VDW )=22.278 E(CDIH)=51.064 E(NOE )=20.082 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1551.890 E(kin)=811.259 temperature=1011.758 | | Etotal =740.630 grad(E)=51.534 E(BOND)=188.348 E(ANGL)=380.287 | | E(IMPR)=74.341 E(VDW )=21.576 E(CDIH)=51.957 E(NOE )=24.121 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1531.453 E(kin)=790.185 temperature=985.474 | | Etotal =741.268 grad(E)=53.113 E(BOND)=185.131 E(ANGL)=377.918 | | E(IMPR)=84.770 E(VDW )=20.814 E(CDIH)=44.519 E(NOE )=28.116 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1567.584 E(kin)=817.355 temperature=1019.359 | | Etotal =750.229 grad(E)=53.174 E(BOND)=176.152 E(ANGL)=326.407 | | E(IMPR)=115.428 E(VDW )=19.018 E(CDIH)=57.269 E(NOE )=55.955 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1526.494 E(kin)=835.807 temperature=1042.372 | | Etotal =690.687 grad(E)=53.708 E(BOND)=191.052 E(ANGL)=325.086 | | E(IMPR)=65.641 E(VDW )=19.173 E(CDIH)=50.192 E(NOE )=39.544 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1528.242 E(kin)=792.387 temperature=988.221 | | Etotal =735.856 grad(E)=51.646 E(BOND)=182.487 E(ANGL)=358.382 | | E(IMPR)=77.417 E(VDW )=24.856 E(CDIH)=68.973 E(NOE )=23.742 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1603.626 E(kin)=777.741 temperature=969.955 | | Etotal =825.885 grad(E)=54.446 E(BOND)=207.189 E(ANGL)=395.125 | | E(IMPR)=93.192 E(VDW )=32.424 E(CDIH)=75.034 E(NOE )=22.921 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1650.399 E(kin)=802.499 temperature=1000.832 | | Etotal =847.900 grad(E)=54.479 E(BOND)=198.877 E(ANGL)=432.424 | | E(IMPR)=84.458 E(VDW )=35.696 E(CDIH)=67.375 E(NOE )=29.070 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1592.990 E(kin)=805.289 temperature=1004.312 | | Etotal =787.701 grad(E)=55.077 E(BOND)=198.293 E(ANGL)=396.847 | | E(IMPR)=75.636 E(VDW )=35.258 E(CDIH)=52.376 E(NOE )=29.291 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1564.836 E(kin)=837.650 temperature=1044.670 | | Etotal =727.186 grad(E)=54.590 E(BOND)=189.857 E(ANGL)=342.582 | | E(IMPR)=83.930 E(VDW )=32.309 E(CDIH)=55.628 E(NOE )=22.880 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1542.771 E(kin)=828.911 temperature=1033.772 | | Etotal =713.860 grad(E)=55.137 E(BOND)=200.259 E(ANGL)=315.845 | | E(IMPR)=89.055 E(VDW )=31.402 E(CDIH)=62.423 E(NOE )=14.877 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1554.010 E(kin)=766.928 temperature=956.471 | | Etotal =787.081 grad(E)=55.515 E(BOND)=208.204 E(ANGL)=347.051 | | E(IMPR)=96.820 E(VDW )=32.310 E(CDIH)=58.545 E(NOE )=44.152 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1602.588 E(kin)=805.276 temperature=1004.295 | | Etotal =797.312 grad(E)=55.677 E(BOND)=248.923 E(ANGL)=344.982 | | E(IMPR)=80.786 E(VDW )=36.542 E(CDIH)=72.322 E(NOE )=13.757 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1606.066 E(kin)=802.627 temperature=1000.992 | | Etotal =803.439 grad(E)=57.012 E(BOND)=199.410 E(ANGL)=379.815 | | E(IMPR)=99.871 E(VDW )=45.166 E(CDIH)=59.974 E(NOE )=19.203 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1613.245 E(kin)=784.907 temperature=978.892 | | Etotal =828.339 grad(E)=57.151 E(BOND)=255.510 E(ANGL)=363.139 | | E(IMPR)=81.192 E(VDW )=47.133 E(CDIH)=67.778 E(NOE )=13.587 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1666.666 E(kin)=804.590 temperature=1003.441 | | Etotal =862.075 grad(E)=60.311 E(BOND)=247.171 E(ANGL)=414.600 | | E(IMPR)=74.994 E(VDW )=43.352 E(CDIH)=65.123 E(NOE )=16.835 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1569.854 E(kin)=827.330 temperature=1031.800 | | Etotal =742.524 grad(E)=54.823 E(BOND)=173.369 E(ANGL)=378.637 | | E(IMPR)=77.452 E(VDW )=33.375 E(CDIH)=51.032 E(NOE )=28.660 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1594.797 E(kin)=795.927 temperature=992.637 | | Etotal =798.870 grad(E)=57.847 E(BOND)=198.990 E(ANGL)=399.586 | | E(IMPR)=85.005 E(VDW )=29.802 E(CDIH)=53.478 E(NOE )=32.008 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1610.984 E(kin)=795.260 temperature=991.804 | | Etotal =815.724 grad(E)=58.926 E(BOND)=224.341 E(ANGL)=420.739 | | E(IMPR)=89.343 E(VDW )=29.154 E(CDIH)=33.245 E(NOE )=18.902 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1638.968 E(kin)=834.614 temperature=1040.885 | | Etotal =804.353 grad(E)=57.582 E(BOND)=230.807 E(ANGL)=358.275 | | E(IMPR)=103.987 E(VDW )=30.270 E(CDIH)=48.931 E(NOE )=32.083 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1609.104 E(kin)=814.656 temperature=1015.994 | | Etotal =794.448 grad(E)=59.397 E(BOND)=247.406 E(ANGL)=370.106 | | E(IMPR)=77.556 E(VDW )=34.183 E(CDIH)=46.283 E(NOE )=18.914 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1617.475 E(kin)=812.547 temperature=1013.363 | | Etotal =804.928 grad(E)=61.669 E(BOND)=242.312 E(ANGL)=374.019 | | E(IMPR)=85.664 E(VDW )=35.639 E(CDIH)=46.003 E(NOE )=21.292 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1636.640 E(kin)=792.907 temperature=988.870 | | Etotal =843.732 grad(E)=59.080 E(BOND)=228.778 E(ANGL)=424.240 | | E(IMPR)=98.433 E(VDW )=32.927 E(CDIH)=41.321 E(NOE )=18.034 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1616.186 E(kin)=833.473 temperature=1039.462 | | Etotal =782.713 grad(E)=58.623 E(BOND)=238.367 E(ANGL)=368.268 | | E(IMPR)=95.731 E(VDW )=25.972 E(CDIH)=30.641 E(NOE )=23.735 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1572.067 E(kin)=818.362 temperature=1020.616 | | Etotal =753.705 grad(E)=55.584 E(BOND)=214.575 E(ANGL)=368.323 | | E(IMPR)=99.733 E(VDW )=19.005 E(CDIH)=33.298 E(NOE )=18.771 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1569.762 E(kin)=769.473 temperature=959.644 | | Etotal =800.289 grad(E)=61.445 E(BOND)=233.471 E(ANGL)=415.241 | | E(IMPR)=71.766 E(VDW )=18.165 E(CDIH)=43.576 E(NOE )=18.069 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1570.465 E(kin)=790.673 temperature=986.083 | | Etotal =779.792 grad(E)=59.913 E(BOND)=236.892 E(ANGL)=371.264 | | E(IMPR)=82.707 E(VDW )=16.970 E(CDIH)=41.365 E(NOE )=30.593 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1549.813 E(kin)=789.385 temperature=984.477 | | Etotal =760.428 grad(E)=58.989 E(BOND)=230.239 E(ANGL)=350.046 | | E(IMPR)=95.605 E(VDW )=16.613 E(CDIH)=41.639 E(NOE )=26.287 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1545.704 E(kin)=824.561 temperature=1028.347 | | Etotal =721.142 grad(E)=57.303 E(BOND)=217.028 E(ANGL)=355.509 | | E(IMPR)=64.201 E(VDW )=15.910 E(CDIH)=47.988 E(NOE )=20.507 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1574.166 E(kin)=816.668 temperature=1018.503 | | Etotal =757.498 grad(E)=58.721 E(BOND)=223.092 E(ANGL)=379.601 | | E(IMPR)=82.929 E(VDW )=15.250 E(CDIH)=43.735 E(NOE )=12.891 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1604.283 E(kin)=812.331 temperature=1013.094 | | Etotal =791.952 grad(E)=59.417 E(BOND)=252.860 E(ANGL)=348.673 | | E(IMPR)=90.121 E(VDW )=16.001 E(CDIH)=45.670 E(NOE )=38.626 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1618.792 E(kin)=818.270 temperature=1020.501 | | Etotal =800.522 grad(E)=58.218 E(BOND)=216.645 E(ANGL)=372.442 | | E(IMPR)=89.635 E(VDW )=17.454 E(CDIH)=53.911 E(NOE )=50.435 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1604.300 E(kin)=798.927 temperature=996.378 | | Etotal =805.373 grad(E)=60.539 E(BOND)=263.435 E(ANGL)=354.038 | | E(IMPR)=71.529 E(VDW )=19.105 E(CDIH)=48.546 E(NOE )=48.720 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1616.737 E(kin)=824.599 temperature=1028.395 | | Etotal =792.137 grad(E)=59.090 E(BOND)=231.360 E(ANGL)=345.840 | | E(IMPR)=96.582 E(VDW )=18.090 E(CDIH)=58.071 E(NOE )=42.195 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1619.632 E(kin)=830.622 temperature=1035.906 | | Etotal =789.009 grad(E)=58.867 E(BOND)=248.513 E(ANGL)=353.179 | | E(IMPR)=77.049 E(VDW )=15.591 E(CDIH)=69.809 E(NOE )=24.868 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1631.171 E(kin)=791.347 temperature=986.924 | | Etotal =839.824 grad(E)=59.586 E(BOND)=233.774 E(ANGL)=402.353 | | E(IMPR)=91.407 E(VDW )=15.922 E(CDIH)=76.423 E(NOE )=19.944 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1613.364 E(kin)=804.365 temperature=1003.160 | | Etotal =808.998 grad(E)=59.055 E(BOND)=231.542 E(ANGL)=370.326 | | E(IMPR)=83.094 E(VDW )=19.121 E(CDIH)=67.611 E(NOE )=37.303 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1591.169 E(kin)=808.218 temperature=1007.965 | | Etotal =782.951 grad(E)=58.048 E(BOND)=215.074 E(ANGL)=364.936 | | E(IMPR)=87.515 E(VDW )=22.966 E(CDIH)=65.015 E(NOE )=27.444 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1606.321 E(kin)=784.374 temperature=978.228 | | Etotal =821.948 grad(E)=58.887 E(BOND)=228.039 E(ANGL)=377.203 | | E(IMPR)=94.972 E(VDW )=24.893 E(CDIH)=79.864 E(NOE )=16.976 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1588.741 E(kin)=845.173 temperature=1054.054 | | Etotal =743.567 grad(E)=58.136 E(BOND)=211.343 E(ANGL)=340.527 | | E(IMPR)=83.677 E(VDW )=24.506 E(CDIH)=60.791 E(NOE )=22.723 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1581.029 E(kin)=805.754 temperature=1004.891 | | Etotal =775.275 grad(E)=57.228 E(BOND)=224.874 E(ANGL)=374.728 | | E(IMPR)=79.629 E(VDW )=23.822 E(CDIH)=60.379 E(NOE )=11.843 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1623.763 E(kin)=749.694 temperature=934.977 | | Etotal =874.069 grad(E)=62.849 E(BOND)=231.422 E(ANGL)=414.415 | | E(IMPR)=128.328 E(VDW )=22.683 E(CDIH)=55.925 E(NOE )=21.296 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1595.291 E(kin)=820.839 temperature=1023.705 | | Etotal =774.452 grad(E)=62.280 E(BOND)=247.734 E(ANGL)=346.877 | | E(IMPR)=82.403 E(VDW )=22.740 E(CDIH)=54.356 E(NOE )=20.342 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1602.224 E(kin)=801.346 temperature=999.394 | | Etotal =800.879 grad(E)=59.271 E(BOND)=239.823 E(ANGL)=362.430 | | E(IMPR)=77.151 E(VDW )=23.015 E(CDIH)=72.997 E(NOE )=25.463 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1619.997 E(kin)=782.418 temperature=975.789 | | Etotal =837.578 grad(E)=63.010 E(BOND)=238.472 E(ANGL)=389.817 | | E(IMPR)=88.735 E(VDW )=19.338 E(CDIH)=80.099 E(NOE )=21.119 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1591.602 E(kin)=817.674 temperature=1019.758 | | Etotal =773.927 grad(E)=58.945 E(BOND)=223.658 E(ANGL)=361.639 | | E(IMPR)=78.907 E(VDW )=17.093 E(CDIH)=60.719 E(NOE )=31.912 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1579.908 E(kin)=855.870 temperature=1067.394 | | Etotal =724.038 grad(E)=58.984 E(BOND)=211.959 E(ANGL)=356.582 | | E(IMPR)=84.448 E(VDW )=15.860 E(CDIH)=40.974 E(NOE )=14.215 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1576.459 E(kin)=824.507 temperature=1028.279 | | Etotal =751.953 grad(E)=59.902 E(BOND)=241.026 E(ANGL)=361.257 | | E(IMPR)=90.103 E(VDW )=17.214 E(CDIH)=31.316 E(NOE )=11.037 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1552.763 E(kin)=815.844 temperature=1017.475 | | Etotal =736.919 grad(E)=59.067 E(BOND)=235.854 E(ANGL)=344.366 | | E(IMPR)=86.906 E(VDW )=17.184 E(CDIH)=30.381 E(NOE )=22.228 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1545.186 E(kin)=802.558 temperature=1000.905 | | Etotal =742.628 grad(E)=59.854 E(BOND)=209.436 E(ANGL)=365.332 | | E(IMPR)=88.387 E(VDW )=17.638 E(CDIH)=38.633 E(NOE )=23.202 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1580.901 E(kin)=781.508 temperature=974.653 | | Etotal =799.394 grad(E)=62.796 E(BOND)=221.304 E(ANGL)=398.474 | | E(IMPR)=90.519 E(VDW )=20.465 E(CDIH)=34.748 E(NOE )=33.884 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1624.486 E(kin)=802.923 temperature=1001.361 | | Etotal =821.563 grad(E)=63.141 E(BOND)=253.888 E(ANGL)=367.980 | | E(IMPR)=98.716 E(VDW )=21.172 E(CDIH)=35.384 E(NOE )=44.425 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1596.049 E(kin)=821.497 temperature=1024.525 | | Etotal =774.552 grad(E)=62.436 E(BOND)=251.703 E(ANGL)=363.360 | | E(IMPR)=72.624 E(VDW )=21.576 E(CDIH)=38.481 E(NOE )=26.809 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1621.418 E(kin)=798.453 temperature=995.787 | | Etotal =822.964 grad(E)=61.223 E(BOND)=230.065 E(ANGL)=403.466 | | E(IMPR)=98.508 E(VDW )=22.120 E(CDIH)=38.608 E(NOE )=30.197 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1635.459 E(kin)=829.301 temperature=1034.258 | | Etotal =806.159 grad(E)=62.515 E(BOND)=252.306 E(ANGL)=356.667 | | E(IMPR)=95.707 E(VDW )=21.378 E(CDIH)=39.281 E(NOE )=40.820 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1627.700 E(kin)=759.501 temperature=947.208 | | Etotal =868.199 grad(E)=63.634 E(BOND)=274.476 E(ANGL)=405.336 | | E(IMPR)=96.999 E(VDW )=19.739 E(CDIH)=32.669 E(NOE )=38.981 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1618.072 E(kin)=810.387 temperature=1010.669 | | Etotal =807.686 grad(E)=61.912 E(BOND)=246.067 E(ANGL)=385.895 | | E(IMPR)=89.312 E(VDW )=20.453 E(CDIH)=28.831 E(NOE )=37.128 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1629.629 E(kin)=787.543 temperature=982.180 | | Etotal =842.086 grad(E)=65.244 E(BOND)=237.880 E(ANGL)=423.197 | | E(IMPR)=107.711 E(VDW )=18.228 E(CDIH)=24.508 E(NOE )=30.563 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1669.395 E(kin)=755.725 temperature=942.498 | | Etotal =913.670 grad(E)=68.039 E(BOND)=296.387 E(ANGL)=436.409 | | E(IMPR)=100.174 E(VDW )=18.047 E(CDIH)=38.971 E(NOE )=23.682 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1672.331 E(kin)=836.178 temperature=1042.835 | | Etotal =836.154 grad(E)=61.798 E(BOND)=246.265 E(ANGL)=389.709 | | E(IMPR)=106.812 E(VDW )=19.034 E(CDIH)=42.717 E(NOE )=31.617 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1618.238 E(kin)=815.330 temperature=1016.835 | | Etotal =802.908 grad(E)=60.233 E(BOND)=228.526 E(ANGL)=378.956 | | E(IMPR)=89.880 E(VDW )=20.046 E(CDIH)=40.080 E(NOE )=45.421 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1631.541 E(kin)=824.109 temperature=1027.784 | | Etotal =807.432 grad(E)=63.428 E(BOND)=271.504 E(ANGL)=353.166 | | E(IMPR)=81.410 E(VDW )=21.677 E(CDIH)=50.450 E(NOE )=29.224 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1651.582 E(kin)=794.036 temperature=990.278 | | Etotal =857.545 grad(E)=65.451 E(BOND)=272.222 E(ANGL)=403.370 | | E(IMPR)=82.106 E(VDW )=21.582 E(CDIH)=46.287 E(NOE )=31.979 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1692.546 E(kin)=756.301 temperature=943.216 | | Etotal =936.245 grad(E)=67.461 E(BOND)=291.355 E(ANGL)=451.971 | | E(IMPR)=95.014 E(VDW )=22.667 E(CDIH)=28.032 E(NOE )=47.206 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1653.634 E(kin)=804.732 temperature=1003.617 | | Etotal =848.902 grad(E)=61.527 E(BOND)=239.624 E(ANGL)=397.899 | | E(IMPR)=92.047 E(VDW )=23.348 E(CDIH)=40.158 E(NOE )=55.825 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1667.674 E(kin)=824.161 temperature=1027.848 | | Etotal =843.513 grad(E)=63.597 E(BOND)=215.764 E(ANGL)=415.477 | | E(IMPR)=87.814 E(VDW )=23.878 E(CDIH)=41.190 E(NOE )=59.390 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1617.249 E(kin)=814.713 temperature=1016.066 | | Etotal =802.536 grad(E)=62.173 E(BOND)=224.775 E(ANGL)=389.233 | | E(IMPR)=76.459 E(VDW )=23.097 E(CDIH)=32.292 E(NOE )=56.679 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1660.361 E(kin)=800.103 temperature=997.844 | | Etotal =860.259 grad(E)=65.118 E(BOND)=269.926 E(ANGL)=382.331 | | E(IMPR)=92.724 E(VDW )=25.111 E(CDIH)=37.736 E(NOE )=52.430 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1632.154 E(kin)=805.277 temperature=1004.297 | | Etotal =826.877 grad(E)=65.052 E(BOND)=265.525 E(ANGL)=374.413 | | E(IMPR)=76.835 E(VDW )=23.507 E(CDIH)=27.236 E(NOE )=59.361 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1639.290 E(kin)=823.090 temperature=1026.512 | | Etotal =816.199 grad(E)=64.275 E(BOND)=272.721 E(ANGL)=346.932 | | E(IMPR)=96.867 E(VDW )=21.846 E(CDIH)=31.656 E(NOE )=46.178 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1627.793 E(kin)=773.931 temperature=965.204 | | Etotal =853.862 grad(E)=63.438 E(BOND)=253.385 E(ANGL)=395.013 | | E(IMPR)=90.147 E(VDW )=19.205 E(CDIH)=35.213 E(NOE )=60.900 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1604.782 E(kin)=798.138 temperature=995.394 | | Etotal =806.644 grad(E)=61.343 E(BOND)=239.443 E(ANGL)=380.009 | | E(IMPR)=97.623 E(VDW )=21.114 E(CDIH)=25.895 E(NOE )=42.560 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1617.756 E(kin)=796.265 temperature=993.058 | | Etotal =821.491 grad(E)=64.109 E(BOND)=231.599 E(ANGL)=434.628 | | E(IMPR)=83.777 E(VDW )=22.448 E(CDIH)=24.096 E(NOE )=24.941 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1622.993 E(kin)=848.090 temperature=1057.691 | | Etotal =774.903 grad(E)=60.696 E(BOND)=229.768 E(ANGL)=393.127 | | E(IMPR)=71.523 E(VDW )=21.735 E(CDIH)=33.402 E(NOE )=25.347 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1627.918 E(kin)=794.164 temperature=990.438 | | Etotal =833.754 grad(E)=63.863 E(BOND)=265.814 E(ANGL)=371.409 | | E(IMPR)=96.678 E(VDW )=22.116 E(CDIH)=51.460 E(NOE )=26.276 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1605.485 E(kin)=781.059 temperature=974.094 | | Etotal =824.426 grad(E)=64.922 E(BOND)=251.451 E(ANGL)=406.675 | | E(IMPR)=79.730 E(VDW )=22.300 E(CDIH)=42.943 E(NOE )=21.327 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1637.362 E(kin)=837.403 temperature=1044.363 | | Etotal =799.958 grad(E)=61.237 E(BOND)=229.017 E(ANGL)=413.322 | | E(IMPR)=72.440 E(VDW )=24.798 E(CDIH)=41.717 E(NOE )=18.665 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1609.558 E(kin)=777.310 temperature=969.418 | | Etotal =832.248 grad(E)=66.719 E(BOND)=279.440 E(ANGL)=370.840 | | E(IMPR)=96.939 E(VDW )=27.035 E(CDIH)=36.985 E(NOE )=21.009 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1621.789 E(kin)=789.341 temperature=984.422 | | Etotal =832.448 grad(E)=64.069 E(BOND)=245.780 E(ANGL)=391.078 | | E(IMPR)=103.816 E(VDW )=30.287 E(CDIH)=45.207 E(NOE )=16.281 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1631.633 E(kin)=825.282 temperature=1029.246 | | Etotal =806.351 grad(E)=64.083 E(BOND)=266.867 E(ANGL)=354.936 | | E(IMPR)=87.067 E(VDW )=30.745 E(CDIH)=43.291 E(NOE )=23.447 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1633.216 E(kin)=798.992 temperature=996.459 | | Etotal =834.225 grad(E)=62.739 E(BOND)=255.149 E(ANGL)=407.293 | | E(IMPR)=97.909 E(VDW )=26.335 E(CDIH)=40.233 E(NOE )=7.306 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1607.403 E(kin)=824.172 temperature=1027.862 | | Etotal =783.230 grad(E)=62.950 E(BOND)=263.945 E(ANGL)=364.551 | | E(IMPR)=74.083 E(VDW )=22.886 E(CDIH)=41.673 E(NOE )=16.093 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1616.610 E(kin)=790.992 temperature=986.481 | | Etotal =825.618 grad(E)=65.447 E(BOND)=261.221 E(ANGL)=397.191 | | E(IMPR)=93.572 E(VDW )=21.392 E(CDIH)=31.598 E(NOE )=20.645 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1574.700 E(kin)=817.635 temperature=1019.709 | | Etotal =757.065 grad(E)=65.395 E(BOND)=259.274 E(ANGL)=353.168 | | E(IMPR)=84.487 E(VDW )=22.270 E(CDIH)=26.606 E(NOE )=11.260 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1604.983 E(kin)=722.921 temperature=901.587 | | Etotal =882.063 grad(E)=66.891 E(BOND)=311.165 E(ANGL)=432.494 | | E(IMPR)=70.518 E(VDW )=21.571 E(CDIH)=36.777 E(NOE )=9.537 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1603.928 E(kin)=841.794 temperature=1049.839 | | Etotal =762.134 grad(E)=61.630 E(BOND)=249.898 E(ANGL)=351.220 | | E(IMPR)=79.604 E(VDW )=19.677 E(CDIH)=40.997 E(NOE )=20.738 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1585.259 E(kin)=794.423 temperature=990.760 | | Etotal =790.836 grad(E)=64.218 E(BOND)=241.457 E(ANGL)=372.108 | | E(IMPR)=99.868 E(VDW )=17.638 E(CDIH)=35.685 E(NOE )=24.081 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1609.714 E(kin)=799.832 temperature=997.506 | | Etotal =809.883 grad(E)=61.911 E(BOND)=238.780 E(ANGL)=368.238 | | E(IMPR)=107.220 E(VDW )=18.655 E(CDIH)=39.262 E(NOE )=37.728 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1622.178 E(kin)=822.719 temperature=1026.049 | | Etotal =799.460 grad(E)=64.856 E(BOND)=284.858 E(ANGL)=363.883 | | E(IMPR)=80.056 E(VDW )=20.111 E(CDIH)=31.520 E(NOE )=19.030 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1624.588 E(kin)=810.811 temperature=1011.199 | | Etotal =813.777 grad(E)=64.721 E(BOND)=258.502 E(ANGL)=387.460 | | E(IMPR)=78.200 E(VDW )=20.470 E(CDIH)=40.459 E(NOE )=28.686 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1622.870 E(kin)=812.005 temperature=1012.688 | | Etotal =810.865 grad(E)=64.772 E(BOND)=257.777 E(ANGL)=389.558 | | E(IMPR)=79.451 E(VDW )=22.654 E(CDIH)=43.732 E(NOE )=17.693 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1646.927 E(kin)=801.381 temperature=999.439 | | Etotal =845.546 grad(E)=64.000 E(BOND)=268.006 E(ANGL)=396.870 | | E(IMPR)=94.494 E(VDW )=23.098 E(CDIH)=53.658 E(NOE )=9.420 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1659.589 E(kin)=785.541 temperature=979.684 | | Etotal =874.048 grad(E)=64.775 E(BOND)=301.537 E(ANGL)=383.907 | | E(IMPR)=91.815 E(VDW )=23.611 E(CDIH)=54.355 E(NOE )=18.823 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1650.400 E(kin)=797.907 temperature=995.105 | | Etotal =852.493 grad(E)=67.912 E(BOND)=281.291 E(ANGL)=392.679 | | E(IMPR)=85.352 E(VDW )=22.297 E(CDIH)=47.580 E(NOE )=23.294 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1640.649 E(kin)=779.089 temperature=971.637 | | Etotal =861.560 grad(E)=67.881 E(BOND)=283.103 E(ANGL)=399.514 | | E(IMPR)=105.674 E(VDW )=22.672 E(CDIH)=40.300 E(NOE )=10.297 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1628.803 E(kin)=805.342 temperature=1004.378 | | Etotal =823.460 grad(E)=67.092 E(BOND)=262.960 E(ANGL)=393.266 | | E(IMPR)=86.526 E(VDW )=22.662 E(CDIH)=38.071 E(NOE )=19.974 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1620.017 E(kin)=860.603 temperature=1073.297 | | Etotal =759.414 grad(E)=65.359 E(BOND)=243.445 E(ANGL)=371.746 | | E(IMPR)=65.524 E(VDW )=21.903 E(CDIH)=39.987 E(NOE )=16.809 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1600.195 E(kin)=761.713 temperature=949.966 | | Etotal =838.483 grad(E)=66.995 E(BOND)=255.470 E(ANGL)=428.621 | | E(IMPR)=97.944 E(VDW )=21.167 E(CDIH)=24.418 E(NOE )=10.862 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1622.158 E(kin)=778.097 temperature=970.399 | | Etotal =844.061 grad(E)=68.593 E(BOND)=308.624 E(ANGL)=361.508 | | E(IMPR)=97.431 E(VDW )=18.864 E(CDIH)=22.163 E(NOE )=35.471 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1595.830 E(kin)=808.201 temperature=1007.944 | | Etotal =787.629 grad(E)=65.419 E(BOND)=255.799 E(ANGL)=367.777 | | E(IMPR)=89.350 E(VDW )=16.561 E(CDIH)=32.335 E(NOE )=25.808 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1581.197 E(kin)=808.825 temperature=1008.721 | | Etotal =772.373 grad(E)=67.437 E(BOND)=269.148 E(ANGL)=352.057 | | E(IMPR)=83.141 E(VDW )=16.309 E(CDIH)=31.717 E(NOE )=20.000 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1610.041 E(kin)=811.783 temperature=1012.410 | | Etotal =798.259 grad(E)=66.460 E(BOND)=261.921 E(ANGL)=393.113 | | E(IMPR)=71.976 E(VDW )=19.731 E(CDIH)=39.841 E(NOE )=11.677 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1599.994 E(kin)=773.572 temperature=964.756 | | Etotal =826.422 grad(E)=66.717 E(BOND)=274.202 E(ANGL)=393.370 | | E(IMPR)=86.742 E(VDW )=21.590 E(CDIH)=27.294 E(NOE )=23.223 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1609.699 E(kin)=830.174 temperature=1035.347 | | Etotal =779.525 grad(E)=63.680 E(BOND)=239.802 E(ANGL)=383.813 | | E(IMPR)=78.408 E(VDW )=22.325 E(CDIH)=30.746 E(NOE )=24.431 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1634.648 E(kin)=777.422 temperature=969.558 | | Etotal =857.225 grad(E)=68.844 E(BOND)=283.923 E(ANGL)=401.175 | | E(IMPR)=77.325 E(VDW )=22.785 E(CDIH)=49.294 E(NOE )=22.723 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1648.342 E(kin)=813.743 temperature=1014.855 | | Etotal =834.599 grad(E)=67.531 E(BOND)=295.706 E(ANGL)=378.328 | | E(IMPR)=66.972 E(VDW )=21.334 E(CDIH)=54.231 E(NOE )=18.027 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1636.053 E(kin)=781.946 temperature=975.200 | | Etotal =854.107 grad(E)=67.272 E(BOND)=280.595 E(ANGL)=416.681 | | E(IMPR)=72.552 E(VDW )=21.381 E(CDIH)=38.361 E(NOE )=24.537 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1645.944 E(kin)=786.015 temperature=980.274 | | Etotal =859.929 grad(E)=65.561 E(BOND)=289.603 E(ANGL)=403.383 | | E(IMPR)=76.736 E(VDW )=20.396 E(CDIH)=33.769 E(NOE )=36.043 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1637.912 E(kin)=792.124 temperature=987.894 | | Etotal =845.787 grad(E)=65.097 E(BOND)=299.546 E(ANGL)=369.053 | | E(IMPR)=89.239 E(VDW )=20.464 E(CDIH)=38.687 E(NOE )=28.799 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1643.797 E(kin)=800.972 temperature=998.928 | | Etotal =842.825 grad(E)=66.398 E(BOND)=263.188 E(ANGL)=429.450 | | E(IMPR)=73.859 E(VDW )=19.635 E(CDIH)=37.727 E(NOE )=18.966 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1625.990 E(kin)=801.655 temperature=999.780 | | Etotal =824.335 grad(E)=66.379 E(BOND)=276.816 E(ANGL)=388.931 | | E(IMPR)=81.617 E(VDW )=21.704 E(CDIH)=28.280 E(NOE )=26.987 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1628.138 E(kin)=745.666 temperature=929.954 | | Etotal =882.471 grad(E)=68.405 E(BOND)=314.299 E(ANGL)=410.513 | | E(IMPR)=75.652 E(VDW )=22.817 E(CDIH)=29.939 E(NOE )=29.252 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1650.705 E(kin)=768.128 temperature=957.967 | | Etotal =882.577 grad(E)=67.232 E(BOND)=300.678 E(ANGL)=404.108 | | E(IMPR)=99.207 E(VDW )=22.982 E(CDIH)=43.802 E(NOE )=11.800 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1657.223 E(kin)=800.334 temperature=998.133 | | Etotal =856.889 grad(E)=65.672 E(BOND)=273.826 E(ANGL)=430.380 | | E(IMPR)=63.562 E(VDW )=22.988 E(CDIH)=47.134 E(NOE )=18.999 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1622.891 E(kin)=805.901 temperature=1005.075 | | Etotal =816.990 grad(E)=63.244 E(BOND)=272.758 E(ANGL)=362.782 | | E(IMPR)=90.917 E(VDW )=23.543 E(CDIH)=47.536 E(NOE )=19.454 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1653.713 E(kin)=831.498 temperature=1036.998 | | Etotal =822.215 grad(E)=67.246 E(BOND)=276.255 E(ANGL)=374.696 | | E(IMPR)=88.287 E(VDW )=22.053 E(CDIH)=47.775 E(NOE )=13.148 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1620.647 E(kin)=833.298 temperature=1039.243 | | Etotal =787.349 grad(E)=64.951 E(BOND)=269.261 E(ANGL)=371.651 | | E(IMPR)=72.049 E(VDW )=20.062 E(CDIH)=44.927 E(NOE )=9.399 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1623.778 E(kin)=773.729 temperature=964.952 | | Etotal =850.049 grad(E)=68.531 E(BOND)=266.457 E(ANGL)=401.906 | | E(IMPR)=112.292 E(VDW )=17.702 E(CDIH)=37.567 E(NOE )=14.124 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1606.555 E(kin)=835.865 temperature=1042.444 | | Etotal =770.690 grad(E)=64.576 E(BOND)=279.971 E(ANGL)=331.630 | | E(IMPR)=66.906 E(VDW )=15.818 E(CDIH)=60.931 E(NOE )=15.434 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1622.076 E(kin)=784.991 temperature=978.998 | | Etotal =837.085 grad(E)=67.181 E(BOND)=295.427 E(ANGL)=357.989 | | E(IMPR)=99.818 E(VDW )=15.781 E(CDIH)=53.815 E(NOE )=14.255 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1604.855 E(kin)=786.886 temperature=981.361 | | Etotal =817.969 grad(E)=67.411 E(BOND)=309.841 E(ANGL)=355.659 | | E(IMPR)=81.209 E(VDW )=17.270 E(CDIH)=39.324 E(NOE )=14.665 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1599.532 E(kin)=815.715 temperature=1017.314 | | Etotal =783.817 grad(E)=66.023 E(BOND)=268.792 E(ANGL)=356.238 | | E(IMPR)=88.654 E(VDW )=19.795 E(CDIH)=39.829 E(NOE )=10.509 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1578.966 E(kin)=772.830 temperature=963.831 | | Etotal =806.136 grad(E)=69.618 E(BOND)=286.334 E(ANGL)=369.345 | | E(IMPR)=77.338 E(VDW )=20.292 E(CDIH)=42.628 E(NOE )=10.198 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1608.196 E(kin)=786.533 temperature=980.921 | | Etotal =821.662 grad(E)=66.658 E(BOND)=280.535 E(ANGL)=395.644 | | E(IMPR)=67.951 E(VDW )=20.737 E(CDIH)=48.071 E(NOE )=8.724 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1635.684 E(kin)=802.520 temperature=1000.859 | | Etotal =833.164 grad(E)=69.057 E(BOND)=276.622 E(ANGL)=396.759 | | E(IMPR)=76.748 E(VDW )=23.211 E(CDIH)=40.136 E(NOE )=19.688 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1619.432 E(kin)=784.333 temperature=978.177 | | Etotal =835.098 grad(E)=67.025 E(BOND)=289.623 E(ANGL)=391.142 | | E(IMPR)=70.651 E(VDW )=25.551 E(CDIH)=38.452 E(NOE )=19.679 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1664.318 E(kin)=764.661 temperature=953.642 | | Etotal =899.658 grad(E)=71.670 E(BOND)=311.173 E(ANGL)=410.671 | | E(IMPR)=85.858 E(VDW )=29.177 E(CDIH)=36.051 E(NOE )=26.728 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1641.018 E(kin)=818.892 temperature=1021.276 | | Etotal =822.127 grad(E)=67.599 E(BOND)=272.133 E(ANGL)=383.754 | | E(IMPR)=75.484 E(VDW )=28.179 E(CDIH)=33.572 E(NOE )=29.005 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1632.204 E(kin)=783.370 temperature=976.975 | | Etotal =848.834 grad(E)=69.646 E(BOND)=301.252 E(ANGL)=394.437 | | E(IMPR)=71.734 E(VDW )=26.095 E(CDIH)=30.184 E(NOE )=25.131 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1615.986 E(kin)=810.090 temperature=1010.300 | | Etotal =805.895 grad(E)=67.226 E(BOND)=277.620 E(ANGL)=370.537 | | E(IMPR)=76.107 E(VDW )=25.096 E(CDIH)=31.001 E(NOE )=25.534 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1620.923 E(kin)=801.572 temperature=999.677 | | Etotal =819.350 grad(E)=67.496 E(BOND)=277.691 E(ANGL)=401.874 | | E(IMPR)=64.797 E(VDW )=24.519 E(CDIH)=30.630 E(NOE )=19.839 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1612.126 E(kin)=790.468 temperature=985.828 | | Etotal =821.658 grad(E)=68.378 E(BOND)=288.093 E(ANGL)=384.367 | | E(IMPR)=78.733 E(VDW )=22.965 E(CDIH)=24.329 E(NOE )=23.170 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1601.273 E(kin)=832.018 temperature=1037.647 | | Etotal =769.255 grad(E)=68.621 E(BOND)=246.581 E(ANGL)=374.833 | | E(IMPR)=71.722 E(VDW )=22.296 E(CDIH)=28.835 E(NOE )=24.988 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1631.062 E(kin)=773.531 temperature=964.705 | | Etotal =857.531 grad(E)=69.605 E(BOND)=277.154 E(ANGL)=427.090 | | E(IMPR)=79.869 E(VDW )=19.759 E(CDIH)=42.561 E(NOE )=11.100 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1607.188 E(kin)=829.697 temperature=1034.753 | | Etotal =777.490 grad(E)=67.910 E(BOND)=293.564 E(ANGL)=356.373 | | E(IMPR)=66.678 E(VDW )=18.172 E(CDIH)=29.463 E(NOE )=13.241 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1604.301 E(kin)=780.414 temperature=973.290 | | Etotal =823.887 grad(E)=68.476 E(BOND)=279.065 E(ANGL)=383.319 | | E(IMPR)=90.543 E(VDW )=18.825 E(CDIH)=31.787 E(NOE )=20.349 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1620.380 E(kin)=813.254 temperature=1014.246 | | Etotal =807.125 grad(E)=67.673 E(BOND)=283.469 E(ANGL)=358.470 | | E(IMPR)=87.107 E(VDW )=19.244 E(CDIH)=46.752 E(NOE )=12.083 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1609.797 E(kin)=786.878 temperature=981.350 | | Etotal =822.919 grad(E)=68.749 E(BOND)=280.065 E(ANGL)=382.830 | | E(IMPR)=89.533 E(VDW )=19.468 E(CDIH)=31.399 E(NOE )=19.623 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1612.055 E(kin)=790.503 temperature=985.871 | | Etotal =821.553 grad(E)=69.110 E(BOND)=277.865 E(ANGL)=388.445 | | E(IMPR)=87.635 E(VDW )=20.419 E(CDIH)=29.535 E(NOE )=17.653 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1582.208 E(kin)=820.237 temperature=1022.954 | | Etotal =761.971 grad(E)=65.236 E(BOND)=270.527 E(ANGL)=347.567 | | E(IMPR)=46.499 E(VDW )=20.353 E(CDIH)=44.666 E(NOE )=32.360 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1627.798 E(kin)=828.506 temperature=1033.267 | | Etotal =799.292 grad(E)=67.178 E(BOND)=266.275 E(ANGL)=368.492 | | E(IMPR)=81.276 E(VDW )=20.088 E(CDIH)=40.893 E(NOE )=22.268 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1632.130 E(kin)=805.833 temperature=1004.990 | | Etotal =826.297 grad(E)=68.380 E(BOND)=298.438 E(ANGL)=382.441 | | E(IMPR)=70.751 E(VDW )=18.877 E(CDIH)=35.767 E(NOE )=20.022 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1633.475 E(kin)=823.388 temperature=1026.884 | | Etotal =810.087 grad(E)=66.881 E(BOND)=284.112 E(ANGL)=351.689 | | E(IMPR)=76.275 E(VDW )=19.157 E(CDIH)=48.659 E(NOE )=30.195 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1636.089 E(kin)=812.145 temperature=1012.863 | | Etotal =823.944 grad(E)=69.862 E(BOND)=309.004 E(ANGL)=378.763 | | E(IMPR)=58.323 E(VDW )=17.974 E(CDIH)=45.310 E(NOE )=14.570 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1615.437 E(kin)=755.743 temperature=942.520 | | Etotal =859.694 grad(E)=68.846 E(BOND)=324.867 E(ANGL)=357.742 | | E(IMPR)=95.560 E(VDW )=16.185 E(CDIH)=46.102 E(NOE )=19.238 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1631.032 E(kin)=827.279 temperature=1031.737 | | Etotal =803.753 grad(E)=66.913 E(BOND)=278.539 E(ANGL)=377.238 | | E(IMPR)=71.060 E(VDW )=15.495 E(CDIH)=37.131 E(NOE )=24.290 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1614.137 E(kin)=795.490 temperature=992.091 | | Etotal =818.647 grad(E)=68.790 E(BOND)=278.503 E(ANGL)=347.867 | | E(IMPR)=121.738 E(VDW )=15.129 E(CDIH)=37.980 E(NOE )=17.430 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1593.010 E(kin)=844.052 temperature=1052.654 | | Etotal =748.959 grad(E)=65.093 E(BOND)=267.719 E(ANGL)=339.986 | | E(IMPR)=75.364 E(VDW )=15.746 E(CDIH)=38.715 E(NOE )=11.429 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1607.767 E(kin)=794.532 temperature=990.896 | | Etotal =813.235 grad(E)=68.147 E(BOND)=284.529 E(ANGL)=385.615 | | E(IMPR)=94.146 E(VDW )=17.005 E(CDIH)=27.553 E(NOE )=4.387 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1601.736 E(kin)=823.548 temperature=1027.084 | | Etotal =778.187 grad(E)=67.003 E(BOND)=270.324 E(ANGL)=377.152 | | E(IMPR)=58.471 E(VDW )=18.163 E(CDIH)=36.315 E(NOE )=17.762 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1634.479 E(kin)=795.149 temperature=991.666 | | Etotal =839.329 grad(E)=71.465 E(BOND)=324.587 E(ANGL)=359.856 | | E(IMPR)=91.106 E(VDW )=20.557 E(CDIH)=27.487 E(NOE )=15.736 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1597.823 E(kin)=792.053 temperature=987.805 | | Etotal =805.770 grad(E)=67.103 E(BOND)=258.618 E(ANGL)=415.297 | | E(IMPR)=70.368 E(VDW )=19.101 E(CDIH)=27.515 E(NOE )=14.871 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1598.379 E(kin)=781.821 temperature=975.043 | | Etotal =816.558 grad(E)=70.125 E(BOND)=308.936 E(ANGL)=370.591 | | E(IMPR)=70.320 E(VDW )=20.065 E(CDIH)=29.195 E(NOE )=17.452 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1628.873 E(kin)=793.437 temperature=989.530 | | Etotal =835.437 grad(E)=68.086 E(BOND)=259.529 E(ANGL)=411.490 | | E(IMPR)=98.384 E(VDW )=20.636 E(CDIH)=25.300 E(NOE )=20.097 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1624.984 E(kin)=751.308 temperature=936.990 | | Etotal =873.676 grad(E)=70.516 E(BOND)=312.985 E(ANGL)=389.154 | | E(IMPR)=102.909 E(VDW )=20.403 E(CDIH)=28.153 E(NOE )=20.072 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1604.922 E(kin)=811.834 temperature=1012.474 | | Etotal =793.088 grad(E)=67.587 E(BOND)=284.595 E(ANGL)=384.937 | | E(IMPR)=68.126 E(VDW )=17.690 E(CDIH)=26.877 E(NOE )=10.862 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1601.542 E(kin)=778.811 temperature=971.290 | | Etotal =822.731 grad(E)=69.595 E(BOND)=283.478 E(ANGL)=389.992 | | E(IMPR)=81.566 E(VDW )=16.869 E(CDIH)=30.456 E(NOE )=20.370 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1617.526 E(kin)=815.712 temperature=1017.310 | | Etotal =801.814 grad(E)=67.811 E(BOND)=300.722 E(ANGL)=359.875 | | E(IMPR)=73.727 E(VDW )=19.140 E(CDIH)=27.329 E(NOE )=21.022 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1621.776 E(kin)=818.052 temperature=1020.229 | | Etotal =803.724 grad(E)=64.702 E(BOND)=296.805 E(ANGL)=348.046 | | E(IMPR)=85.063 E(VDW )=21.230 E(CDIH)=27.392 E(NOE )=25.187 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1639.717 E(kin)=821.752 temperature=1024.844 | | Etotal =817.965 grad(E)=67.258 E(BOND)=293.314 E(ANGL)=348.936 | | E(IMPR)=106.353 E(VDW )=21.668 E(CDIH)=26.130 E(NOE )=21.563 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1608.504 E(kin)=809.377 temperature=1009.410 | | Etotal =799.127 grad(E)=65.687 E(BOND)=265.596 E(ANGL)=412.234 | | E(IMPR)=68.898 E(VDW )=22.326 E(CDIH)=20.398 E(NOE )=9.675 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1609.035 E(kin)=761.203 temperature=949.331 | | Etotal =847.832 grad(E)=70.241 E(BOND)=270.575 E(ANGL)=428.294 | | E(IMPR)=89.324 E(VDW )=20.688 E(CDIH)=19.066 E(NOE )=19.885 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1583.779 E(kin)=781.993 temperature=975.258 | | Etotal =801.786 grad(E)=65.931 E(BOND)=266.383 E(ANGL)=385.941 | | E(IMPR)=80.340 E(VDW )=20.656 E(CDIH)=29.815 E(NOE )=18.652 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1632.430 E(kin)=776.099 temperature=967.908 | | Etotal =856.331 grad(E)=68.253 E(BOND)=288.719 E(ANGL)=411.993 | | E(IMPR)=87.690 E(VDW )=21.207 E(CDIH)=33.110 E(NOE )=13.612 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1633.274 E(kin)=797.478 temperature=994.570 | | Etotal =835.796 grad(E)=68.406 E(BOND)=284.585 E(ANGL)=401.887 | | E(IMPR)=68.653 E(VDW )=21.307 E(CDIH)=37.504 E(NOE )=21.861 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1641.578 E(kin)=807.180 temperature=1006.670 | | Etotal =834.398 grad(E)=69.368 E(BOND)=288.264 E(ANGL)=389.481 | | E(IMPR)=76.947 E(VDW )=19.207 E(CDIH)=37.074 E(NOE )=23.423 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1649.017 E(kin)=799.172 temperature=996.684 | | Etotal =849.844 grad(E)=71.296 E(BOND)=295.986 E(ANGL)=412.755 | | E(IMPR)=69.407 E(VDW )=17.797 E(CDIH)=40.988 E(NOE )=12.912 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1608.436 E(kin)=804.292 temperature=1003.068 | | Etotal =804.144 grad(E)=67.458 E(BOND)=261.156 E(ANGL)=402.363 | | E(IMPR)=64.656 E(VDW )=17.227 E(CDIH)=45.475 E(NOE )=13.268 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1637.329 E(kin)=819.765 temperature=1022.365 | | Etotal =817.564 grad(E)=68.119 E(BOND)=284.524 E(ANGL)=358.659 | | E(IMPR)=99.290 E(VDW )=18.537 E(CDIH)=33.831 E(NOE )=22.723 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1624.042 E(kin)=824.912 temperature=1028.784 | | Etotal =799.130 grad(E)=66.003 E(BOND)=275.452 E(ANGL)=385.640 | | E(IMPR)=62.040 E(VDW )=19.493 E(CDIH)=37.694 E(NOE )=18.810 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1631.827 E(kin)=792.617 temperature=988.508 | | Etotal =839.210 grad(E)=68.759 E(BOND)=300.703 E(ANGL)=372.309 | | E(IMPR)=77.888 E(VDW )=20.303 E(CDIH)=47.237 E(NOE )=20.769 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1624.518 E(kin)=843.512 temperature=1051.982 | | Etotal =781.006 grad(E)=65.891 E(BOND)=282.316 E(ANGL)=362.406 | | E(IMPR)=58.239 E(VDW )=19.337 E(CDIH)=44.505 E(NOE )=14.203 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1631.849 E(kin)=773.062 temperature=964.120 | | Etotal =858.787 grad(E)=70.103 E(BOND)=329.551 E(ANGL)=380.692 | | E(IMPR)=82.186 E(VDW )=16.427 E(CDIH)=36.258 E(NOE )=13.674 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1636.635 E(kin)=810.808 temperature=1011.194 | | Etotal =825.828 grad(E)=66.948 E(BOND)=285.499 E(ANGL)=382.166 | | E(IMPR)=74.964 E(VDW )=15.523 E(CDIH)=35.802 E(NOE )=31.875 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1620.563 E(kin)=805.823 temperature=1004.977 | | Etotal =814.740 grad(E)=67.623 E(BOND)=310.560 E(ANGL)=347.304 | | E(IMPR)=77.609 E(VDW )=14.054 E(CDIH)=41.795 E(NOE )=23.418 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1623.213 E(kin)=804.647 temperature=1003.511 | | Etotal =818.566 grad(E)=67.941 E(BOND)=269.164 E(ANGL)=411.423 | | E(IMPR)=58.065 E(VDW )=14.187 E(CDIH)=48.081 E(NOE )=17.646 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1623.831 E(kin)=787.515 temperature=982.145 | | Etotal =836.316 grad(E)=66.576 E(BOND)=272.391 E(ANGL)=390.351 | | E(IMPR)=86.207 E(VDW )=15.495 E(CDIH)=51.213 E(NOE )=20.659 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1652.181 E(kin)=785.225 temperature=979.290 | | Etotal =866.955 grad(E)=70.413 E(BOND)=322.977 E(ANGL)=389.741 | | E(IMPR)=84.781 E(VDW )=15.762 E(CDIH)=35.431 E(NOE )=18.264 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1629.238 E(kin)=826.189 temperature=1030.377 | | Etotal =803.049 grad(E)=65.711 E(BOND)=258.669 E(ANGL)=384.430 | | E(IMPR)=84.700 E(VDW )=16.549 E(CDIH)=40.113 E(NOE )=18.588 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1634.482 E(kin)=798.646 temperature=996.027 | | Etotal =835.836 grad(E)=67.456 E(BOND)=297.602 E(ANGL)=389.594 | | E(IMPR)=76.481 E(VDW )=16.769 E(CDIH)=38.459 E(NOE )=16.931 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1618.292 E(kin)=759.012 temperature=946.598 | | Etotal =859.280 grad(E)=66.729 E(BOND)=277.509 E(ANGL)=431.897 | | E(IMPR)=81.497 E(VDW )=17.610 E(CDIH)=33.888 E(NOE )=16.880 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1639.386 E(kin)=816.763 temperature=1018.622 | | Etotal =822.622 grad(E)=68.309 E(BOND)=274.383 E(ANGL)=406.340 | | E(IMPR)=57.920 E(VDW )=18.136 E(CDIH)=36.227 E(NOE )=29.617 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1631.250 E(kin)=768.314 temperature=958.199 | | Etotal =862.936 grad(E)=65.615 E(BOND)=273.852 E(ANGL)=429.264 | | E(IMPR)=77.362 E(VDW )=19.305 E(CDIH)=36.486 E(NOE )=26.667 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1609.115 E(kin)=831.139 temperature=1036.550 | | Etotal =777.977 grad(E)=62.852 E(BOND)=243.509 E(ANGL)=367.946 | | E(IMPR)=87.107 E(VDW )=19.452 E(CDIH)=39.122 E(NOE )=20.841 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1616.411 E(kin)=754.482 temperature=940.948 | | Etotal =861.929 grad(E)=67.568 E(BOND)=291.044 E(ANGL)=383.093 | | E(IMPR)=106.260 E(VDW )=20.753 E(CDIH)=35.011 E(NOE )=25.768 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1611.154 E(kin)=816.489 temperature=1018.280 | | Etotal =794.666 grad(E)=64.263 E(BOND)=285.392 E(ANGL)=353.977 | | E(IMPR)=92.794 E(VDW )=19.987 E(CDIH)=26.242 E(NOE )=16.274 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1577.718 E(kin)=765.647 temperature=954.872 | | Etotal =812.072 grad(E)=67.073 E(BOND)=290.249 E(ANGL)=356.818 | | E(IMPR)=93.736 E(VDW )=16.145 E(CDIH)=28.132 E(NOE )=26.992 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1592.817 E(kin)=776.470 temperature=968.371 | | Etotal =816.347 grad(E)=66.385 E(BOND)=331.928 E(ANGL)=351.450 | | E(IMPR)=82.222 E(VDW )=13.868 E(CDIH)=23.635 E(NOE )=13.243 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1610.366 E(kin)=825.173 temperature=1029.110 | | Etotal =785.193 grad(E)=66.556 E(BOND)=272.571 E(ANGL)=354.301 | | E(IMPR)=107.523 E(VDW )=13.542 E(CDIH)=20.562 E(NOE )=16.693 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1581.619 E(kin)=793.103 temperature=989.114 | | Etotal =788.517 grad(E)=61.780 E(BOND)=282.963 E(ANGL)=341.949 | | E(IMPR)=100.478 E(VDW )=15.303 E(CDIH)=26.405 E(NOE )=21.418 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1614.755 E(kin)=766.659 temperature=956.135 | | Etotal =848.096 grad(E)=69.196 E(BOND)=322.552 E(ANGL)=346.113 | | E(IMPR)=102.435 E(VDW )=16.640 E(CDIH)=36.672 E(NOE )=23.685 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1595.851 E(kin)=865.517 temperature=1079.425 | | Etotal =730.334 grad(E)=66.313 E(BOND)=261.960 E(ANGL)=343.141 | | E(IMPR)=71.153 E(VDW )=14.375 E(CDIH)=29.261 E(NOE )=10.443 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1570.678 E(kin)=767.072 temperature=956.650 | | Etotal =803.606 grad(E)=65.706 E(BOND)=271.852 E(ANGL)=377.941 | | E(IMPR)=91.743 E(VDW )=13.826 E(CDIH)=25.570 E(NOE )=22.673 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1595.751 E(kin)=799.651 temperature=997.281 | | Etotal =796.100 grad(E)=68.273 E(BOND)=295.205 E(ANGL)=361.886 | | E(IMPR)=77.996 E(VDW )=13.901 E(CDIH)=29.115 E(NOE )=17.997 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1580.097 E(kin)=743.330 temperature=927.040 | | Etotal =836.767 grad(E)=66.526 E(BOND)=300.118 E(ANGL)=395.208 | | E(IMPR)=78.629 E(VDW )=15.354 E(CDIH)=28.476 E(NOE )=18.982 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1598.720 E(kin)=811.551 temperature=1012.121 | | Etotal =787.169 grad(E)=66.291 E(BOND)=270.118 E(ANGL)=365.906 | | E(IMPR)=101.688 E(VDW )=14.253 E(CDIH)=23.555 E(NOE )=11.649 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1596.976 E(kin)=810.100 temperature=1010.312 | | Etotal =786.876 grad(E)=66.079 E(BOND)=250.814 E(ANGL)=383.915 | | E(IMPR)=99.418 E(VDW )=14.200 E(CDIH)=26.124 E(NOE )=12.405 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1608.464 E(kin)=796.124 temperature=992.882 | | Etotal =812.340 grad(E)=66.530 E(BOND)=270.689 E(ANGL)=394.129 | | E(IMPR)=89.961 E(VDW )=14.185 E(CDIH)=33.390 E(NOE )=9.985 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1617.504 E(kin)=850.203 temperature=1060.326 | | Etotal =767.300 grad(E)=63.211 E(BOND)=237.683 E(ANGL)=385.529 | | E(IMPR)=75.927 E(VDW )=14.685 E(CDIH)=29.494 E(NOE )=23.983 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1611.583 E(kin)=784.070 temperature=977.848 | | Etotal =827.514 grad(E)=65.855 E(BOND)=271.995 E(ANGL)=399.963 | | E(IMPR)=95.856 E(VDW )=14.488 E(CDIH)=29.033 E(NOE )=16.178 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1637.751 E(kin)=832.774 temperature=1038.589 | | Etotal =804.977 grad(E)=65.465 E(BOND)=260.131 E(ANGL)=391.294 | | E(IMPR)=87.778 E(VDW )=14.916 E(CDIH)=34.210 E(NOE )=16.648 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1602.499 E(kin)=801.548 temperature=999.647 | | Etotal =800.951 grad(E)=63.988 E(BOND)=278.231 E(ANGL)=356.539 | | E(IMPR)=104.814 E(VDW )=14.438 E(CDIH)=28.756 E(NOE )=18.172 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1634.493 E(kin)=778.089 temperature=970.390 | | Etotal =856.403 grad(E)=68.002 E(BOND)=277.260 E(ANGL)=416.780 | | E(IMPR)=87.677 E(VDW )=15.715 E(CDIH)=32.655 E(NOE )=26.317 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1624.626 E(kin)=788.524 temperature=983.403 | | Etotal =836.103 grad(E)=67.711 E(BOND)=264.944 E(ANGL)=415.492 | | E(IMPR)=88.933 E(VDW )=15.209 E(CDIH)=34.986 E(NOE )=16.538 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1628.966 E(kin)=805.202 temperature=1004.204 | | Etotal =823.764 grad(E)=63.893 E(BOND)=262.710 E(ANGL)=395.903 | | E(IMPR)=83.597 E(VDW )=14.823 E(CDIH)=45.887 E(NOE )=20.844 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1631.334 E(kin)=751.606 temperature=937.362 | | Etotal =879.728 grad(E)=69.370 E(BOND)=302.017 E(ANGL)=420.107 | | E(IMPR)=84.510 E(VDW )=15.624 E(CDIH)=36.453 E(NOE )=21.017 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1645.818 E(kin)=802.984 temperature=1001.437 | | Etotal =842.834 grad(E)=67.115 E(BOND)=301.737 E(ANGL)=383.790 | | E(IMPR)=81.167 E(VDW )=16.150 E(CDIH)=38.415 E(NOE )=21.575 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1629.738 E(kin)=775.411 temperature=967.049 | | Etotal =854.327 grad(E)=68.315 E(BOND)=292.709 E(ANGL)=396.611 | | E(IMPR)=89.093 E(VDW )=15.714 E(CDIH)=45.851 E(NOE )=14.347 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1641.026 E(kin)=776.072 temperature=967.874 | | Etotal =864.954 grad(E)=70.242 E(BOND)=294.918 E(ANGL)=404.410 | | E(IMPR)=96.675 E(VDW )=15.953 E(CDIH)=39.299 E(NOE )=13.698 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1614.093 E(kin)=773.364 temperature=964.497 | | Etotal =840.730 grad(E)=66.480 E(BOND)=285.854 E(ANGL)=382.021 | | E(IMPR)=93.531 E(VDW )=16.344 E(CDIH)=48.473 E(NOE )=14.506 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1635.763 E(kin)=762.706 temperature=951.205 | | Etotal =873.057 grad(E)=69.823 E(BOND)=305.918 E(ANGL)=394.925 | | E(IMPR)=95.774 E(VDW )=17.485 E(CDIH)=43.950 E(NOE )=15.006 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1602.030 E(kin)=815.266 temperature=1016.755 | | Etotal =786.764 grad(E)=67.287 E(BOND)=273.106 E(ANGL)=356.589 | | E(IMPR)=88.817 E(VDW )=19.847 E(CDIH)=26.624 E(NOE )=21.780 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1616.190 E(kin)=835.056 temperature=1041.435 | | Etotal =781.134 grad(E)=65.397 E(BOND)=249.515 E(ANGL)=386.783 | | E(IMPR)=87.575 E(VDW )=20.859 E(CDIH)=26.391 E(NOE )=10.010 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1601.214 E(kin)=798.388 temperature=995.706 | | Etotal =802.826 grad(E)=69.428 E(BOND)=300.435 E(ANGL)=366.648 | | E(IMPR)=65.835 E(VDW )=22.844 E(CDIH)=34.298 E(NOE )=12.765 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1602.977 E(kin)=808.513 temperature=1008.333 | | Etotal =794.463 grad(E)=66.937 E(BOND)=281.785 E(ANGL)=351.657 | | E(IMPR)=96.259 E(VDW )=23.739 E(CDIH)=25.175 E(NOE )=15.848 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1639.201 E(kin)=788.628 temperature=983.533 | | Etotal =850.573 grad(E)=67.698 E(BOND)=257.989 E(ANGL)=415.828 | | E(IMPR)=107.979 E(VDW )=23.144 E(CDIH)=25.912 E(NOE )=19.719 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1647.346 E(kin)=794.609 temperature=990.992 | | Etotal =852.737 grad(E)=69.805 E(BOND)=284.768 E(ANGL)=379.676 | | E(IMPR)=110.561 E(VDW )=21.531 E(CDIH)=30.269 E(NOE )=25.932 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1642.096 E(kin)=782.330 temperature=975.679 | | Etotal =859.766 grad(E)=68.679 E(BOND)=289.865 E(ANGL)=399.871 | | E(IMPR)=98.901 E(VDW )=19.116 E(CDIH)=31.119 E(NOE )=20.895 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1624.011 E(kin)=778.521 temperature=970.928 | | Etotal =845.490 grad(E)=67.333 E(BOND)=264.624 E(ANGL)=426.325 | | E(IMPR)=82.386 E(VDW )=19.459 E(CDIH)=27.280 E(NOE )=25.415 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1612.684 E(kin)=797.740 temperature=994.897 | | Etotal =814.944 grad(E)=70.436 E(BOND)=311.005 E(ANGL)=372.078 | | E(IMPR)=47.414 E(VDW )=17.099 E(CDIH)=37.176 E(NOE )=30.172 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1626.171 E(kin)=822.638 temperature=1025.948 | | Etotal =803.534 grad(E)=65.717 E(BOND)=278.839 E(ANGL)=364.413 | | E(IMPR)=91.910 E(VDW )=18.828 E(CDIH)=28.803 E(NOE )=20.740 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1625.017 E(kin)=767.048 temperature=956.620 | | Etotal =857.969 grad(E)=70.417 E(BOND)=317.683 E(ANGL)=391.032 | | E(IMPR)=77.197 E(VDW )=21.363 E(CDIH)=34.749 E(NOE )=15.945 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1639.273 E(kin)=764.195 temperature=953.061 | | Etotal =875.079 grad(E)=71.732 E(BOND)=331.273 E(ANGL)=396.530 | | E(IMPR)=62.516 E(VDW )=21.890 E(CDIH)=45.612 E(NOE )=17.258 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1627.738 E(kin)=803.986 temperature=1002.687 | | Etotal =823.751 grad(E)=70.468 E(BOND)=294.684 E(ANGL)=367.883 | | E(IMPR)=72.588 E(VDW )=22.540 E(CDIH)=41.296 E(NOE )=24.761 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1636.730 E(kin)=825.228 temperature=1029.178 | | Etotal =811.503 grad(E)=66.664 E(BOND)=289.540 E(ANGL)=373.111 | | E(IMPR)=71.894 E(VDW )=22.204 E(CDIH)=28.708 E(NOE )=26.045 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1640.519 E(kin)=812.535 temperature=1013.348 | | Etotal =827.985 grad(E)=68.857 E(BOND)=298.403 E(ANGL)=395.766 | | E(IMPR)=63.211 E(VDW )=21.452 E(CDIH)=35.872 E(NOE )=13.282 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1648.045 E(kin)=786.860 temperature=981.328 | | Etotal =861.185 grad(E)=71.103 E(BOND)=313.150 E(ANGL)=388.381 | | E(IMPR)=94.407 E(VDW )=20.285 E(CDIH)=35.811 E(NOE )=9.151 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1609.942 E(kin)=839.053 temperature=1046.420 | | Etotal =770.889 grad(E)=67.962 E(BOND)=292.519 E(ANGL)=339.114 | | E(IMPR)=72.580 E(VDW )=17.445 E(CDIH)=32.815 E(NOE )=16.416 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1598.348 E(kin)=813.799 temperature=1014.926 | | Etotal =784.548 grad(E)=67.952 E(BOND)=285.368 E(ANGL)=350.683 | | E(IMPR)=88.898 E(VDW )=18.450 E(CDIH)=28.110 E(NOE )=13.040 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1625.909 E(kin)=832.355 temperature=1038.067 | | Etotal =793.554 grad(E)=66.498 E(BOND)=273.735 E(ANGL)=366.311 | | E(IMPR)=87.160 E(VDW )=19.476 E(CDIH)=29.250 E(NOE )=17.622 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1627.939 E(kin)=779.363 temperature=971.978 | | Etotal =848.576 grad(E)=69.738 E(BOND)=290.860 E(ANGL)=411.893 | | E(IMPR)=76.904 E(VDW )=20.901 E(CDIH)=35.558 E(NOE )=12.460 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1634.828 E(kin)=802.587 temperature=1000.942 | | Etotal =832.241 grad(E)=69.476 E(BOND)=295.848 E(ANGL)=380.377 | | E(IMPR)=88.225 E(VDW )=22.126 E(CDIH)=36.732 E(NOE )=8.933 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1633.649 E(kin)=816.955 temperature=1018.861 | | Etotal =816.694 grad(E)=72.018 E(BOND)=345.611 E(ANGL)=346.357 | | E(IMPR)=67.501 E(VDW )=21.273 E(CDIH)=27.323 E(NOE )=8.630 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1624.566 E(kin)=790.015 temperature=985.262 | | Etotal =834.552 grad(E)=69.811 E(BOND)=289.350 E(ANGL)=405.897 | | E(IMPR)=74.289 E(VDW )=21.354 E(CDIH)=31.897 E(NOE )=11.764 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1638.484 E(kin)=806.049 temperature=1005.259 | | Etotal =832.435 grad(E)=73.022 E(BOND)=329.755 E(ANGL)=332.545 | | E(IMPR)=84.903 E(VDW )=22.119 E(CDIH)=39.901 E(NOE )=23.212 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1630.534 E(kin)=760.251 temperature=948.143 | | Etotal =870.282 grad(E)=70.883 E(BOND)=311.728 E(ANGL)=409.536 | | E(IMPR)=73.718 E(VDW )=22.891 E(CDIH)=36.814 E(NOE )=15.596 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1636.670 E(kin)=823.359 temperature=1026.848 | | Etotal =813.310 grad(E)=71.758 E(BOND)=312.543 E(ANGL)=363.508 | | E(IMPR)=74.289 E(VDW )=22.812 E(CDIH)=27.010 E(NOE )=13.147 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1638.485 E(kin)=813.472 temperature=1014.518 | | Etotal =825.013 grad(E)=73.385 E(BOND)=334.298 E(ANGL)=349.304 | | E(IMPR)=78.004 E(VDW )=21.537 E(CDIH)=22.511 E(NOE )=19.359 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1641.030 E(kin)=786.892 temperature=981.368 | | Etotal =854.138 grad(E)=72.081 E(BOND)=308.715 E(ANGL)=390.537 | | E(IMPR)=86.785 E(VDW )=20.729 E(CDIH)=25.408 E(NOE )=21.964 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1628.809 E(kin)=796.478 temperature=993.323 | | Etotal =832.331 grad(E)=72.261 E(BOND)=312.765 E(ANGL)=392.478 | | E(IMPR)=69.311 E(VDW )=20.317 E(CDIH)=28.634 E(NOE )=8.827 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1655.666 E(kin)=795.874 temperature=992.570 | | Etotal =859.792 grad(E)=71.454 E(BOND)=315.470 E(ANGL)=400.355 | | E(IMPR)=84.280 E(VDW )=20.294 E(CDIH)=28.760 E(NOE )=10.633 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1630.905 E(kin)=838.818 temperature=1046.127 | | Etotal =792.087 grad(E)=69.540 E(BOND)=301.679 E(ANGL)=349.577 | | E(IMPR)=65.239 E(VDW )=19.686 E(CDIH)=38.169 E(NOE )=17.737 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1634.900 E(kin)=780.066 temperature=972.855 | | Etotal =854.834 grad(E)=71.176 E(BOND)=312.881 E(ANGL)=390.710 | | E(IMPR)=74.951 E(VDW )=17.875 E(CDIH)=32.569 E(NOE )=25.848 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1613.997 E(kin)=751.605 temperature=937.360 | | Etotal =862.392 grad(E)=74.215 E(BOND)=340.320 E(ANGL)=390.940 | | E(IMPR)=77.005 E(VDW )=15.966 E(CDIH)=23.286 E(NOE )=14.874 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1586.696 E(kin)=827.228 temperature=1031.673 | | Etotal =759.468 grad(E)=67.977 E(BOND)=298.325 E(ANGL)=334.462 | | E(IMPR)=77.972 E(VDW )=15.110 E(CDIH)=20.689 E(NOE )=12.910 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2854.035 E(kin)=774.036 temperature=965.335 | | Etotal =2079.998 grad(E)=159.739 E(BOND)=319.970 E(ANGL)=948.958 | | E(IMPR)=763.880 E(VDW )=16.492 E(CDIH)=21.860 E(NOE )=8.839 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1829.195 E(kin)=828.886 temperature=1033.741 | | Etotal =1000.309 grad(E)=109.445 E(BOND)=305.659 E(ANGL)=454.450 | | E(IMPR)=174.065 E(VDW )=16.313 E(CDIH)=31.465 E(NOE )=18.357 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1747.117 E(kin)=831.981 temperature=1037.601 | | Etotal =915.135 grad(E)=99.131 E(BOND)=295.411 E(ANGL)=419.500 | | E(IMPR)=132.396 E(VDW )=17.767 E(CDIH)=31.538 E(NOE )=18.523 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1743.874 E(kin)=805.448 temperature=1004.510 | | Etotal =938.426 grad(E)=101.742 E(BOND)=327.663 E(ANGL)=396.923 | | E(IMPR)=149.846 E(VDW )=17.374 E(CDIH)=33.532 E(NOE )=13.088 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1744.485 E(kin)=851.809 temperature=1062.330 | | Etotal =892.675 grad(E)=103.634 E(BOND)=290.533 E(ANGL)=392.201 | | E(IMPR)=150.703 E(VDW )=16.533 E(CDIH)=33.746 E(NOE )=8.960 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1765.158 E(kin)=825.245 temperature=1029.200 | | Etotal =939.913 grad(E)=114.304 E(BOND)=285.723 E(ANGL)=404.952 | | E(IMPR)=179.409 E(VDW )=16.672 E(CDIH)=38.310 E(NOE )=14.847 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1757.356 E(kin)=783.402 temperature=977.016 | | Etotal =973.954 grad(E)=112.273 E(BOND)=345.292 E(ANGL)=403.250 | | E(IMPR)=160.493 E(VDW )=15.799 E(CDIH)=38.335 E(NOE )=10.784 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1733.253 E(kin)=832.873 temperature=1038.713 | | Etotal =900.379 grad(E)=102.651 E(BOND)=278.139 E(ANGL)=387.638 | | E(IMPR)=157.229 E(VDW )=16.218 E(CDIH)=45.934 E(NOE )=15.222 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1730.405 E(kin)=782.945 temperature=976.446 | | Etotal =947.460 grad(E)=102.997 E(BOND)=276.237 E(ANGL)=471.152 | | E(IMPR)=128.485 E(VDW )=15.864 E(CDIH)=46.003 E(NOE )=9.719 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1717.067 E(kin)=772.890 temperature=963.906 | | Etotal =944.177 grad(E)=100.060 E(BOND)=315.595 E(ANGL)=436.075 | | E(IMPR)=136.520 E(VDW )=14.664 E(CDIH)=32.481 E(NOE )=8.843 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1718.739 E(kin)=800.616 temperature=998.485 | | Etotal =918.122 grad(E)=100.944 E(BOND)=311.489 E(ANGL)=401.260 | | E(IMPR)=138.044 E(VDW )=15.165 E(CDIH)=37.550 E(NOE )=14.615 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1721.886 E(kin)=798.164 temperature=995.426 | | Etotal =923.722 grad(E)=106.872 E(BOND)=320.372 E(ANGL)=425.267 | | E(IMPR)=114.583 E(VDW )=13.990 E(CDIH)=34.211 E(NOE )=15.298 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1703.247 E(kin)=772.976 temperature=964.013 | | Etotal =930.271 grad(E)=101.313 E(BOND)=332.285 E(ANGL)=420.186 | | E(IMPR)=121.893 E(VDW )=14.334 E(CDIH)=33.743 E(NOE )=7.831 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1731.687 E(kin)=802.808 temperature=1001.218 | | Etotal =928.879 grad(E)=107.307 E(BOND)=255.521 E(ANGL)=437.403 | | E(IMPR)=171.949 E(VDW )=14.103 E(CDIH)=30.786 E(NOE )=19.117 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1724.118 E(kin)=823.043 temperature=1026.454 | | Etotal =901.075 grad(E)=105.170 E(BOND)=294.140 E(ANGL)=400.252 | | E(IMPR)=146.475 E(VDW )=13.808 E(CDIH)=28.942 E(NOE )=17.458 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1739.687 E(kin)=772.191 temperature=963.034 | | Etotal =967.496 grad(E)=105.975 E(BOND)=318.572 E(ANGL)=459.933 | | E(IMPR)=129.942 E(VDW )=13.498 E(CDIH)=29.603 E(NOE )=15.949 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1731.090 E(kin)=790.674 temperature=986.085 | | Etotal =940.416 grad(E)=109.510 E(BOND)=294.108 E(ANGL)=431.221 | | E(IMPR)=147.783 E(VDW )=14.444 E(CDIH)=35.970 E(NOE )=16.889 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1740.325 E(kin)=798.233 temperature=995.512 | | Etotal =942.091 grad(E)=109.234 E(BOND)=337.393 E(ANGL)=417.545 | | E(IMPR)=131.377 E(VDW )=14.954 E(CDIH)=29.635 E(NOE )=11.187 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1737.128 E(kin)=750.507 temperature=935.991 | | Etotal =986.621 grad(E)=109.954 E(BOND)=379.908 E(ANGL)=427.027 | | E(IMPR)=115.281 E(VDW )=15.552 E(CDIH)=32.881 E(NOE )=15.972 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1730.052 E(kin)=818.759 temperature=1021.111 | | Etotal =911.293 grad(E)=105.902 E(BOND)=288.371 E(ANGL)=422.134 | | E(IMPR)=136.618 E(VDW )=15.594 E(CDIH)=31.587 E(NOE )=16.989 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1720.199 E(kin)=811.000 temperature=1011.434 | | Etotal =909.199 grad(E)=103.358 E(BOND)=291.317 E(ANGL)=430.720 | | E(IMPR)=120.961 E(VDW )=15.139 E(CDIH)=23.535 E(NOE )=27.528 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1726.046 E(kin)=877.894 temperature=1094.861 | | Etotal =848.152 grad(E)=95.660 E(BOND)=296.013 E(ANGL)=390.301 | | E(IMPR)=95.379 E(VDW )=14.419 E(CDIH)=28.690 E(NOE )=23.350 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1713.200 E(kin)=819.973 temperature=1022.625 | | Etotal =893.227 grad(E)=97.337 E(BOND)=347.226 E(ANGL)=380.672 | | E(IMPR)=94.264 E(VDW )=14.874 E(CDIH)=30.465 E(NOE )=25.725 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1735.759 E(kin)=802.331 temperature=1000.623 | | Etotal =933.428 grad(E)=102.659 E(BOND)=317.421 E(ANGL)=403.194 | | E(IMPR)=138.466 E(VDW )=14.815 E(CDIH)=35.287 E(NOE )=24.245 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1729.840 E(kin)=775.120 temperature=966.686 | | Etotal =954.720 grad(E)=104.141 E(BOND)=332.243 E(ANGL)=449.132 | | E(IMPR)=111.274 E(VDW )=15.755 E(CDIH)=33.521 E(NOE )=12.795 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1747.069 E(kin)=804.640 temperature=1003.502 | | Etotal =942.429 grad(E)=104.868 E(BOND)=340.033 E(ANGL)=394.732 | | E(IMPR)=143.678 E(VDW )=15.899 E(CDIH)=30.761 E(NOE )=17.326 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1727.970 E(kin)=839.983 temperature=1047.581 | | Etotal =887.986 grad(E)=103.810 E(BOND)=299.799 E(ANGL)=391.916 | | E(IMPR)=128.823 E(VDW )=16.086 E(CDIH)=25.453 E(NOE )=25.909 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1720.264 E(kin)=801.367 temperature=999.421 | | Etotal =918.896 grad(E)=100.695 E(BOND)=298.825 E(ANGL)=449.369 | | E(IMPR)=114.031 E(VDW )=16.178 E(CDIH)=27.251 E(NOE )=13.242 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1733.709 E(kin)=786.197 temperature=980.501 | | Etotal =947.512 grad(E)=104.117 E(BOND)=301.292 E(ANGL)=459.048 | | E(IMPR)=125.808 E(VDW )=16.817 E(CDIH)=27.524 E(NOE )=17.023 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1711.492 E(kin)=829.397 temperature=1034.378 | | Etotal =882.095 grad(E)=98.889 E(BOND)=318.210 E(ANGL)=402.029 | | E(IMPR)=103.150 E(VDW )=17.385 E(CDIH)=28.933 E(NOE )=12.387 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1724.232 E(kin)=816.908 temperature=1018.802 | | Etotal =907.324 grad(E)=100.112 E(BOND)=308.501 E(ANGL)=429.367 | | E(IMPR)=102.112 E(VDW )=16.597 E(CDIH)=33.618 E(NOE )=17.128 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1718.309 E(kin)=794.883 temperature=991.334 | | Etotal =923.427 grad(E)=102.004 E(BOND)=285.927 E(ANGL)=454.237 | | E(IMPR)=113.272 E(VDW )=16.268 E(CDIH)=39.436 E(NOE )=14.287 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1720.135 E(kin)=782.444 temperature=975.820 | | Etotal =937.692 grad(E)=101.214 E(BOND)=355.078 E(ANGL)=415.885 | | E(IMPR)=95.175 E(VDW )=15.376 E(CDIH)=37.564 E(NOE )=18.613 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1724.447 E(kin)=815.207 temperature=1016.681 | | Etotal =909.240 grad(E)=99.469 E(BOND)=291.232 E(ANGL)=432.085 | | E(IMPR)=124.233 E(VDW )=14.209 E(CDIH)=28.664 E(NOE )=18.817 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1712.376 E(kin)=802.932 temperature=1001.373 | | Etotal =909.444 grad(E)=95.439 E(BOND)=311.673 E(ANGL)=412.499 | | E(IMPR)=117.977 E(VDW )=14.461 E(CDIH)=34.658 E(NOE )=18.176 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1740.380 E(kin)=817.619 temperature=1019.689 | | Etotal =922.760 grad(E)=100.255 E(BOND)=328.393 E(ANGL)=414.626 | | E(IMPR)=110.864 E(VDW )=14.239 E(CDIH)=31.724 E(NOE )=22.916 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1743.070 E(kin)=867.903 temperature=1082.400 | | Etotal =875.167 grad(E)=98.929 E(BOND)=269.366 E(ANGL)=448.085 | | E(IMPR)=96.746 E(VDW )=13.946 E(CDIH)=27.819 E(NOE )=19.205 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1727.148 E(kin)=789.889 temperature=985.106 | | Etotal =937.259 grad(E)=102.977 E(BOND)=296.843 E(ANGL)=457.314 | | E(IMPR)=123.969 E(VDW )=13.232 E(CDIH)=25.982 E(NOE )=19.919 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1733.931 E(kin)=784.058 temperature=977.834 | | Etotal =949.873 grad(E)=103.917 E(BOND)=317.648 E(ANGL)=436.808 | | E(IMPR)=126.301 E(VDW )=13.699 E(CDIH)=25.150 E(NOE )=30.266 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1706.150 E(kin)=796.580 temperature=993.451 | | Etotal =909.569 grad(E)=98.439 E(BOND)=316.395 E(ANGL)=395.530 | | E(IMPR)=135.083 E(VDW )=15.391 E(CDIH)=35.107 E(NOE )=12.063 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1741.570 E(kin)=824.576 temperature=1028.365 | | Etotal =916.994 grad(E)=102.792 E(BOND)=305.401 E(ANGL)=422.139 | | E(IMPR)=129.603 E(VDW )=16.640 E(CDIH)=35.503 E(NOE )=7.708 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1712.157 E(kin)=825.446 temperature=1029.451 | | Etotal =886.711 grad(E)=98.484 E(BOND)=302.881 E(ANGL)=406.630 | | E(IMPR)=120.004 E(VDW )=16.895 E(CDIH)=29.008 E(NOE )=11.293 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1714.481 E(kin)=815.262 temperature=1016.750 | | Etotal =899.218 grad(E)=96.600 E(BOND)=312.551 E(ANGL)=417.308 | | E(IMPR)=99.582 E(VDW )=18.553 E(CDIH)=30.529 E(NOE )=20.695 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1705.797 E(kin)=873.264 temperature=1089.087 | | Etotal =832.533 grad(E)=96.172 E(BOND)=264.818 E(ANGL)=417.186 | | E(IMPR)=91.357 E(VDW )=18.170 E(CDIH)=25.002 E(NOE )=16.001 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1718.751 E(kin)=815.793 temperature=1017.411 | | Etotal =902.958 grad(E)=103.053 E(BOND)=267.153 E(ANGL)=478.823 | | E(IMPR)=94.432 E(VDW )=17.317 E(CDIH)=26.917 E(NOE )=18.316 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1717.128 E(kin)=832.391 temperature=1038.112 | | Etotal =884.737 grad(E)=96.640 E(BOND)=271.552 E(ANGL)=442.392 | | E(IMPR)=107.928 E(VDW )=16.264 E(CDIH)=28.616 E(NOE )=17.985 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1716.646 E(kin)=803.790 temperature=1002.442 | | Etotal =912.857 grad(E)=97.772 E(BOND)=289.887 E(ANGL)=476.757 | | E(IMPR)=84.906 E(VDW )=16.330 E(CDIH)=31.339 E(NOE )=13.638 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1711.752 E(kin)=831.005 temperature=1036.383 | | Etotal =880.747 grad(E)=98.719 E(BOND)=280.921 E(ANGL)=425.580 | | E(IMPR)=113.340 E(VDW )=16.249 E(CDIH)=29.007 E(NOE )=15.650 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1723.013 E(kin)=812.447 temperature=1013.239 | | Etotal =910.566 grad(E)=100.374 E(BOND)=298.356 E(ANGL)=416.171 | | E(IMPR)=117.062 E(VDW )=16.990 E(CDIH)=34.715 E(NOE )=27.272 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1734.176 E(kin)=807.959 temperature=1007.642 | | Etotal =926.216 grad(E)=103.423 E(BOND)=338.131 E(ANGL)=413.625 | | E(IMPR)=108.438 E(VDW )=18.143 E(CDIH)=29.786 E(NOE )=18.093 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1727.753 E(kin)=765.273 temperature=954.407 | | Etotal =962.480 grad(E)=106.613 E(BOND)=356.439 E(ANGL)=449.946 | | E(IMPR)=90.573 E(VDW )=18.669 E(CDIH)=28.954 E(NOE )=17.899 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1730.480 E(kin)=791.992 temperature=987.729 | | Etotal =938.488 grad(E)=107.632 E(BOND)=292.727 E(ANGL)=457.169 | | E(IMPR)=127.276 E(VDW )=17.731 E(CDIH)=30.743 E(NOE )=12.842 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1731.629 E(kin)=757.719 temperature=944.985 | | Etotal =973.911 grad(E)=108.427 E(BOND)=364.370 E(ANGL)=424.405 | | E(IMPR)=115.423 E(VDW )=18.274 E(CDIH)=32.717 E(NOE )=18.722 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1742.450 E(kin)=810.129 temperature=1010.347 | | Etotal =932.321 grad(E)=106.186 E(BOND)=365.105 E(ANGL)=371.881 | | E(IMPR)=121.965 E(VDW )=18.014 E(CDIH)=27.998 E(NOE )=27.357 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1741.692 E(kin)=796.171 temperature=992.941 | | Etotal =945.520 grad(E)=103.294 E(BOND)=316.000 E(ANGL)=467.193 | | E(IMPR)=96.580 E(VDW )=18.732 E(CDIH)=26.758 E(NOE )=20.257 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1759.832 E(kin)=804.268 temperature=1003.038 | | Etotal =955.564 grad(E)=105.228 E(BOND)=337.701 E(ANGL)=447.879 | | E(IMPR)=106.106 E(VDW )=18.781 E(CDIH)=24.308 E(NOE )=20.789 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1721.042 E(kin)=826.160 temperature=1030.341 | | Etotal =894.882 grad(E)=102.023 E(BOND)=285.198 E(ANGL)=441.931 | | E(IMPR)=101.711 E(VDW )=18.697 E(CDIH)=26.305 E(NOE )=21.040 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1747.179 E(kin)=749.264 temperature=934.440 | | Etotal =997.916 grad(E)=107.175 E(BOND)=341.276 E(ANGL)=481.791 | | E(IMPR)=103.104 E(VDW )=18.485 E(CDIH)=31.465 E(NOE )=21.795 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1726.486 E(kin)=794.595 temperature=990.974 | | Etotal =931.892 grad(E)=100.991 E(BOND)=339.632 E(ANGL)=434.400 | | E(IMPR)=92.726 E(VDW )=17.664 E(CDIH)=29.992 E(NOE )=17.477 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1730.339 E(kin)=806.082 temperature=1005.300 | | Etotal =924.257 grad(E)=104.172 E(BOND)=308.585 E(ANGL)=473.356 | | E(IMPR)=80.188 E(VDW )=17.186 E(CDIH)=33.835 E(NOE )=11.108 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1731.961 E(kin)=755.045 temperature=941.650 | | Etotal =976.916 grad(E)=106.769 E(BOND)=334.428 E(ANGL)=466.931 | | E(IMPR)=110.992 E(VDW )=16.915 E(CDIH)=33.079 E(NOE )=14.571 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1717.749 E(kin)=861.327 temperature=1074.199 | | Etotal =856.423 grad(E)=100.663 E(BOND)=269.998 E(ANGL)=396.363 | | E(IMPR)=127.634 E(VDW )=14.942 E(CDIH)=32.314 E(NOE )=15.171 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1739.808 E(kin)=812.950 temperature=1013.866 | | Etotal =926.858 grad(E)=104.344 E(BOND)=360.438 E(ANGL)=406.269 | | E(IMPR)=100.350 E(VDW )=15.131 E(CDIH)=30.906 E(NOE )=13.765 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1749.960 E(kin)=782.487 temperature=975.874 | | Etotal =967.474 grad(E)=111.575 E(BOND)=331.785 E(ANGL)=448.175 | | E(IMPR)=131.841 E(VDW )=15.982 E(CDIH)=27.824 E(NOE )=11.867 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1736.836 E(kin)=773.885 temperature=965.146 | | Etotal =962.951 grad(E)=107.569 E(BOND)=360.415 E(ANGL)=461.954 | | E(IMPR)=82.150 E(VDW )=17.890 E(CDIH)=31.265 E(NOE )=9.276 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1718.924 E(kin)=821.367 temperature=1024.364 | | Etotal =897.557 grad(E)=101.186 E(BOND)=289.492 E(ANGL)=437.368 | | E(IMPR)=107.178 E(VDW )=18.828 E(CDIH)=28.950 E(NOE )=15.741 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1726.145 E(kin)=831.908 temperature=1037.509 | | Etotal =894.237 grad(E)=100.303 E(BOND)=275.665 E(ANGL)=451.462 | | E(IMPR)=90.743 E(VDW )=18.476 E(CDIH)=31.461 E(NOE )=26.429 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1729.867 E(kin)=766.726 temperature=956.218 | | Etotal =963.142 grad(E)=104.214 E(BOND)=318.781 E(ANGL)=468.544 | | E(IMPR)=106.384 E(VDW )=17.535 E(CDIH)=33.914 E(NOE )=17.984 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1723.748 E(kin)=826.644 temperature=1030.945 | | Etotal =897.104 grad(E)=100.848 E(BOND)=304.655 E(ANGL)=417.927 | | E(IMPR)=108.339 E(VDW )=18.018 E(CDIH)=30.956 E(NOE )=17.209 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1730.175 E(kin)=797.309 temperature=994.360 | | Etotal =932.866 grad(E)=104.208 E(BOND)=298.809 E(ANGL)=441.192 | | E(IMPR)=119.096 E(VDW )=16.350 E(CDIH)=30.023 E(NOE )=27.396 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1738.533 E(kin)=775.018 temperature=966.559 | | Etotal =963.515 grad(E)=107.212 E(BOND)=320.799 E(ANGL)=449.358 | | E(IMPR)=131.133 E(VDW )=17.151 E(CDIH)=32.807 E(NOE )=12.268 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1724.221 E(kin)=781.486 temperature=974.626 | | Etotal =942.736 grad(E)=104.235 E(BOND)=335.439 E(ANGL)=401.705 | | E(IMPR)=146.596 E(VDW )=16.216 E(CDIH)=28.694 E(NOE )=14.085 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1722.056 E(kin)=815.439 temperature=1016.971 | | Etotal =906.616 grad(E)=100.405 E(BOND)=289.391 E(ANGL)=449.276 | | E(IMPR)=102.317 E(VDW )=16.375 E(CDIH)=33.210 E(NOE )=16.047 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1733.571 E(kin)=771.343 temperature=961.977 | | Etotal =962.228 grad(E)=103.483 E(BOND)=349.573 E(ANGL)=432.114 | | E(IMPR)=105.105 E(VDW )=17.297 E(CDIH)=42.764 E(NOE )=15.374 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1747.367 E(kin)=824.783 temperature=1028.624 | | Etotal =922.583 grad(E)=103.775 E(BOND)=293.444 E(ANGL)=431.394 | | E(IMPR)=116.670 E(VDW )=17.337 E(CDIH)=39.981 E(NOE )=23.758 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1753.378 E(kin)=810.928 temperature=1011.345 | | Etotal =942.450 grad(E)=107.250 E(BOND)=306.206 E(ANGL)=433.332 | | E(IMPR)=120.680 E(VDW )=17.800 E(CDIH)=35.478 E(NOE )=28.954 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1732.476 E(kin)=782.325 temperature=975.672 | | Etotal =950.152 grad(E)=104.367 E(BOND)=304.429 E(ANGL)=446.109 | | E(IMPR)=123.530 E(VDW )=20.298 E(CDIH)=31.256 E(NOE )=24.530 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1744.838 E(kin)=723.146 temperature=901.868 | | Etotal =1021.692 grad(E)=106.180 E(BOND)=363.511 E(ANGL)=460.583 | | E(IMPR)=129.613 E(VDW )=20.520 E(CDIH)=28.968 E(NOE )=18.496 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1743.569 E(kin)=787.266 temperature=981.835 | | Etotal =956.303 grad(E)=107.043 E(BOND)=324.068 E(ANGL)=446.289 | | E(IMPR)=113.178 E(VDW )=22.035 E(CDIH)=29.106 E(NOE )=21.627 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1731.270 E(kin)=781.261 temperature=974.346 | | Etotal =950.009 grad(E)=107.161 E(BOND)=325.242 E(ANGL)=418.527 | | E(IMPR)=142.220 E(VDW )=21.585 E(CDIH)=27.789 E(NOE )=14.645 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1748.719 E(kin)=777.016 temperature=969.052 | | Etotal =971.703 grad(E)=113.022 E(BOND)=321.673 E(ANGL)=447.248 | | E(IMPR)=136.177 E(VDW )=19.783 E(CDIH)=28.226 E(NOE )=18.596 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1756.028 E(kin)=808.163 temperature=1007.896 | | Etotal =947.865 grad(E)=107.081 E(BOND)=345.265 E(ANGL)=432.809 | | E(IMPR)=108.478 E(VDW )=19.711 E(CDIH)=30.452 E(NOE )=11.151 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1753.557 E(kin)=790.199 temperature=985.493 | | Etotal =963.358 grad(E)=107.118 E(BOND)=312.909 E(ANGL)=485.203 | | E(IMPR)=95.745 E(VDW )=20.872 E(CDIH)=27.184 E(NOE )=21.445 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1761.106 E(kin)=783.166 temperature=976.721 | | Etotal =977.940 grad(E)=109.673 E(BOND)=343.602 E(ANGL)=435.335 | | E(IMPR)=120.796 E(VDW )=21.739 E(CDIH)=30.897 E(NOE )=25.572 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1749.458 E(kin)=827.935 temperature=1032.555 | | Etotal =921.523 grad(E)=101.520 E(BOND)=310.800 E(ANGL)=445.506 | | E(IMPR)=97.096 E(VDW )=20.745 E(CDIH)=29.196 E(NOE )=18.179 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1745.007 E(kin)=754.273 temperature=940.688 | | Etotal =990.734 grad(E)=107.423 E(BOND)=307.923 E(ANGL)=496.930 | | E(IMPR)=124.571 E(VDW )=20.017 E(CDIH)=25.168 E(NOE )=16.125 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1744.948 E(kin)=755.455 temperature=942.162 | | Etotal =989.493 grad(E)=103.836 E(BOND)=318.911 E(ANGL)=474.548 | | E(IMPR)=119.838 E(VDW )=20.575 E(CDIH)=30.628 E(NOE )=24.992 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1756.524 E(kin)=746.269 temperature=930.705 | | Etotal =1010.255 grad(E)=108.593 E(BOND)=310.060 E(ANGL)=467.581 | | E(IMPR)=159.157 E(VDW )=19.155 E(CDIH)=30.507 E(NOE )=23.794 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1746.859 E(kin)=789.809 temperature=985.005 | | Etotal =957.051 grad(E)=105.176 E(BOND)=362.875 E(ANGL)=410.729 | | E(IMPR)=123.880 E(VDW )=18.189 E(CDIH)=30.539 E(NOE )=10.838 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1751.644 E(kin)=794.702 temperature=991.109 | | Etotal =956.942 grad(E)=108.115 E(BOND)=357.928 E(ANGL)=403.197 | | E(IMPR)=131.747 E(VDW )=18.856 E(CDIH)=27.422 E(NOE )=17.792 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1737.915 E(kin)=785.397 temperature=979.504 | | Etotal =952.518 grad(E)=105.679 E(BOND)=307.935 E(ANGL)=451.639 | | E(IMPR)=129.898 E(VDW )=17.628 E(CDIH)=33.041 E(NOE )=12.378 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1736.790 E(kin)=788.184 temperature=982.980 | | Etotal =948.606 grad(E)=105.809 E(BOND)=352.586 E(ANGL)=399.819 | | E(IMPR)=131.415 E(VDW )=17.178 E(CDIH)=29.002 E(NOE )=18.606 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1717.654 E(kin)=812.616 temperature=1013.449 | | Etotal =905.038 grad(E)=101.607 E(BOND)=306.124 E(ANGL)=440.968 | | E(IMPR)=98.191 E(VDW )=17.898 E(CDIH)=29.023 E(NOE )=12.833 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1745.430 E(kin)=802.052 temperature=1000.275 | | Etotal =943.378 grad(E)=109.631 E(BOND)=289.800 E(ANGL)=445.015 | | E(IMPR)=140.399 E(VDW )=17.339 E(CDIH)=28.005 E(NOE )=22.821 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1726.024 E(kin)=799.439 temperature=997.016 | | Etotal =926.585 grad(E)=104.812 E(BOND)=323.502 E(ANGL)=414.239 | | E(IMPR)=131.546 E(VDW )=16.780 E(CDIH)=23.562 E(NOE )=16.956 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1740.067 E(kin)=838.282 temperature=1045.458 | | Etotal =901.786 grad(E)=107.637 E(BOND)=303.566 E(ANGL)=413.145 | | E(IMPR)=122.714 E(VDW )=15.795 E(CDIH)=23.897 E(NOE )=22.668 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1723.810 E(kin)=812.349 temperature=1013.117 | | Etotal =911.460 grad(E)=105.002 E(BOND)=326.933 E(ANGL)=423.795 | | E(IMPR)=99.181 E(VDW )=16.136 E(CDIH)=25.329 E(NOE )=20.087 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1731.094 E(kin)=790.592 temperature=985.983 | | Etotal =940.502 grad(E)=104.673 E(BOND)=308.065 E(ANGL)=438.690 | | E(IMPR)=134.923 E(VDW )=14.341 E(CDIH)=28.939 E(NOE )=15.544 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1750.900 E(kin)=766.049 temperature=955.374 | | Etotal =984.851 grad(E)=109.142 E(BOND)=325.325 E(ANGL)=474.727 | | E(IMPR)=112.361 E(VDW )=15.306 E(CDIH)=32.563 E(NOE )=24.570 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1744.590 E(kin)=815.538 temperature=1017.094 | | Etotal =929.052 grad(E)=106.476 E(BOND)=306.684 E(ANGL)=436.954 | | E(IMPR)=112.745 E(VDW )=15.451 E(CDIH)=37.691 E(NOE )=19.528 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1739.901 E(kin)=802.396 temperature=1000.704 | | Etotal =937.504 grad(E)=105.784 E(BOND)=339.375 E(ANGL)=427.612 | | E(IMPR)=97.992 E(VDW )=16.158 E(CDIH)=33.640 E(NOE )=22.727 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1738.523 E(kin)=824.738 temperature=1028.568 | | Etotal =913.784 grad(E)=105.139 E(BOND)=322.988 E(ANGL)=409.147 | | E(IMPR)=103.338 E(VDW )=17.025 E(CDIH)=30.984 E(NOE )=30.302 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1747.822 E(kin)=830.876 temperature=1036.223 | | Etotal =916.945 grad(E)=105.519 E(BOND)=289.737 E(ANGL)=414.450 | | E(IMPR)=146.125 E(VDW )=17.195 E(CDIH)=31.971 E(NOE )=17.468 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1737.212 E(kin)=811.357 temperature=1011.880 | | Etotal =925.854 grad(E)=104.494 E(BOND)=317.875 E(ANGL)=419.947 | | E(IMPR)=118.971 E(VDW )=18.834 E(CDIH)=34.235 E(NOE )=15.993 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1738.138 E(kin)=818.150 temperature=1020.351 | | Etotal =919.989 grad(E)=102.872 E(BOND)=327.173 E(ANGL)=411.777 | | E(IMPR)=117.115 E(VDW )=20.045 E(CDIH)=30.097 E(NOE )=13.782 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1736.989 E(kin)=807.273 temperature=1006.786 | | Etotal =929.716 grad(E)=102.747 E(BOND)=269.369 E(ANGL)=486.994 | | E(IMPR)=106.690 E(VDW )=19.403 E(CDIH)=31.318 E(NOE )=15.942 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1755.494 E(kin)=780.314 temperature=973.164 | | Etotal =975.180 grad(E)=111.634 E(BOND)=325.593 E(ANGL)=453.547 | | E(IMPR)=134.350 E(VDW )=20.768 E(CDIH)=33.001 E(NOE )=7.922 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1736.735 E(kin)=788.494 temperature=983.367 | | Etotal =948.240 grad(E)=108.386 E(BOND)=335.139 E(ANGL)=418.339 | | E(IMPR)=128.386 E(VDW )=20.329 E(CDIH)=28.157 E(NOE )=17.892 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1739.576 E(kin)=806.953 temperature=1006.387 | | Etotal =932.623 grad(E)=108.041 E(BOND)=293.151 E(ANGL)=451.018 | | E(IMPR)=119.449 E(VDW )=21.423 E(CDIH)=27.785 E(NOE )=19.797 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1739.124 E(kin)=785.348 temperature=979.442 | | Etotal =953.776 grad(E)=106.147 E(BOND)=348.770 E(ANGL)=423.912 | | E(IMPR)=116.582 E(VDW )=20.624 E(CDIH)=29.531 E(NOE )=14.357 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1750.762 E(kin)=836.511 temperature=1043.250 | | Etotal =914.251 grad(E)=105.858 E(BOND)=265.230 E(ANGL)=442.289 | | E(IMPR)=132.796 E(VDW )=20.129 E(CDIH)=33.571 E(NOE )=20.235 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1761.879 E(kin)=784.425 temperature=978.291 | | Etotal =977.454 grad(E)=107.125 E(BOND)=289.783 E(ANGL)=473.555 | | E(IMPR)=143.036 E(VDW )=19.533 E(CDIH)=27.154 E(NOE )=24.394 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1757.005 E(kin)=758.019 temperature=945.359 | | Etotal =998.986 grad(E)=111.599 E(BOND)=355.531 E(ANGL)=421.278 | | E(IMPR)=156.768 E(VDW )=20.862 E(CDIH)=29.216 E(NOE )=15.331 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1738.181 E(kin)=735.641 temperature=917.451 | | Etotal =1002.540 grad(E)=109.122 E(BOND)=319.082 E(ANGL)=478.639 | | E(IMPR)=134.751 E(VDW )=22.048 E(CDIH)=28.011 E(NOE )=20.010 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1730.221 E(kin)=845.629 temperature=1054.622 | | Etotal =884.592 grad(E)=100.236 E(BOND)=294.399 E(ANGL)=392.379 | | E(IMPR)=121.199 E(VDW )=21.453 E(CDIH)=28.151 E(NOE )=27.011 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1729.224 E(kin)=844.186 temperature=1052.823 | | Etotal =885.037 grad(E)=99.883 E(BOND)=297.707 E(ANGL)=405.319 | | E(IMPR)=107.752 E(VDW )=22.184 E(CDIH)=25.963 E(NOE )=26.112 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1733.275 E(kin)=795.273 temperature=991.820 | | Etotal =938.002 grad(E)=105.603 E(BOND)=336.390 E(ANGL)=428.587 | | E(IMPR)=120.850 E(VDW )=21.011 E(CDIH)=18.494 E(NOE )=12.670 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1734.202 E(kin)=764.391 temperature=953.306 | | Etotal =969.811 grad(E)=107.341 E(BOND)=340.861 E(ANGL)=423.663 | | E(IMPR)=150.559 E(VDW )=20.550 E(CDIH)=19.733 E(NOE )=14.444 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1746.483 E(kin)=817.025 temperature=1018.949 | | Etotal =929.458 grad(E)=108.290 E(BOND)=328.715 E(ANGL)=435.001 | | E(IMPR)=108.893 E(VDW )=20.489 E(CDIH)=23.389 E(NOE )=12.972 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1726.445 E(kin)=845.385 temperature=1054.318 | | Etotal =881.060 grad(E)=103.894 E(BOND)=277.189 E(ANGL)=405.643 | | E(IMPR)=129.773 E(VDW )=19.198 E(CDIH)=24.205 E(NOE )=25.052 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1731.975 E(kin)=788.902 temperature=983.875 | | Etotal =943.072 grad(E)=106.235 E(BOND)=292.374 E(ANGL)=489.386 | | E(IMPR)=108.856 E(VDW )=19.587 E(CDIH)=24.270 E(NOE )=8.599 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1737.027 E(kin)=796.456 temperature=993.296 | | Etotal =940.571 grad(E)=105.235 E(BOND)=311.380 E(ANGL)=446.739 | | E(IMPR)=114.500 E(VDW )=19.408 E(CDIH)=25.822 E(NOE )=22.722 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1742.841 E(kin)=819.251 temperature=1021.725 | | Etotal =923.590 grad(E)=103.381 E(BOND)=311.200 E(ANGL)=435.794 | | E(IMPR)=108.533 E(VDW )=18.497 E(CDIH)=27.834 E(NOE )=21.731 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1732.524 E(kin)=829.906 temperature=1035.012 | | Etotal =902.618 grad(E)=100.837 E(BOND)=311.800 E(ANGL)=412.410 | | E(IMPR)=119.698 E(VDW )=17.874 E(CDIH)=29.857 E(NOE )=10.980 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1739.073 E(kin)=780.432 temperature=973.312 | | Etotal =958.641 grad(E)=106.483 E(BOND)=301.763 E(ANGL)=458.945 | | E(IMPR)=128.889 E(VDW )=17.614 E(CDIH)=25.145 E(NOE )=26.283 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1732.429 E(kin)=731.780 temperature=912.636 | | Etotal =1000.649 grad(E)=108.645 E(BOND)=336.032 E(ANGL)=466.227 | | E(IMPR)=139.000 E(VDW )=17.571 E(CDIH)=22.769 E(NOE )=19.050 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1711.956 E(kin)=803.101 temperature=1001.583 | | Etotal =908.856 grad(E)=98.054 E(BOND)=312.755 E(ANGL)=406.430 | | E(IMPR)=118.063 E(VDW )=18.093 E(CDIH)=26.446 E(NOE )=27.070 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1743.791 E(kin)=797.358 temperature=994.421 | | Etotal =946.433 grad(E)=107.081 E(BOND)=303.699 E(ANGL)=434.848 | | E(IMPR)=133.513 E(VDW )=18.947 E(CDIH)=31.276 E(NOE )=24.150 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1735.441 E(kin)=796.951 temperature=993.913 | | Etotal =938.491 grad(E)=104.666 E(BOND)=284.977 E(ANGL)=462.216 | | E(IMPR)=123.677 E(VDW )=18.288 E(CDIH)=29.546 E(NOE )=19.787 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1732.465 E(kin)=824.781 temperature=1028.622 | | Etotal =907.684 grad(E)=101.043 E(BOND)=284.363 E(ANGL)=439.653 | | E(IMPR)=116.755 E(VDW )=16.677 E(CDIH)=25.310 E(NOE )=24.928 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1712.512 E(kin)=814.829 temperature=1016.210 | | Etotal =897.683 grad(E)=104.769 E(BOND)=271.352 E(ANGL)=408.555 | | E(IMPR)=152.981 E(VDW )=14.971 E(CDIH)=30.274 E(NOE )=19.550 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1715.308 E(kin)=802.342 temperature=1000.636 | | Etotal =912.967 grad(E)=101.474 E(BOND)=318.771 E(ANGL)=408.913 | | E(IMPR)=127.331 E(VDW )=14.771 E(CDIH)=26.023 E(NOE )=17.159 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1740.028 E(kin)=844.244 temperature=1052.895 | | Etotal =895.784 grad(E)=101.362 E(BOND)=317.863 E(ANGL)=386.020 | | E(IMPR)=127.486 E(VDW )=14.856 E(CDIH)=27.812 E(NOE )=21.746 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1747.076 E(kin)=755.967 temperature=942.800 | | Etotal =991.109 grad(E)=107.801 E(BOND)=317.552 E(ANGL)=470.882 | | E(IMPR)=138.802 E(VDW )=13.301 E(CDIH)=23.642 E(NOE )=26.930 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2748.206 E(kin)=829.362 temperature=1034.335 | | Etotal =1918.843 grad(E)=124.688 E(BOND)=308.503 E(ANGL)=429.695 | | E(IMPR)=101.682 E(VDW )=6.778 E(CDIH)=1045.445 E(NOE )=26.740 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1529.773 E(kin)=744.064 temperature=927.955 | | Etotal =785.709 grad(E)=84.673 E(BOND)=224.808 E(ANGL)=347.130 | | E(IMPR)=84.226 E(VDW )=10.475 E(CDIH)=28.637 E(NOE )=90.434 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976795 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1533.138 E(kin)=744.064 temperature=927.955 | | Etotal =789.074 grad(E)=84.675 E(BOND)=224.808 E(ANGL)=347.130 | | E(IMPR)=84.226 E(VDW )=13.840 E(CDIH)=28.637 E(NOE )=90.434 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1487.663 E(kin)=704.319 temperature=878.388 | | Etotal =783.344 grad(E)=81.570 E(BOND)=197.785 E(ANGL)=388.002 | | E(IMPR)=73.657 E(VDW )=22.732 E(CDIH)=35.628 E(NOE )=65.540 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975986 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1495.680 E(kin)=704.319 temperature=878.388 | | Etotal =791.361 grad(E)=81.571 E(BOND)=197.785 E(ANGL)=388.002 | | E(IMPR)=73.657 E(VDW )=30.749 E(CDIH)=35.628 E(NOE )=65.540 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1412.797 E(kin)=646.750 temperature=806.591 | | Etotal =766.048 grad(E)=79.737 E(BOND)=203.294 E(ANGL)=356.694 | | E(IMPR)=73.140 E(VDW )=26.332 E(CDIH)=45.237 E(NOE )=61.351 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948930 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1421.903 E(kin)=646.750 temperature=806.591 | | Etotal =775.153 grad(E)=79.737 E(BOND)=203.294 E(ANGL)=356.694 | | E(IMPR)=73.140 E(VDW )=35.438 E(CDIH)=45.237 E(NOE )=61.351 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1368.437 E(kin)=653.903 temperature=815.512 | | Etotal =714.534 grad(E)=80.623 E(BOND)=207.915 E(ANGL)=310.396 | | E(IMPR)=71.051 E(VDW )=16.664 E(CDIH)=39.142 E(NOE )=69.367 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01939 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1373.769 E(kin)=653.903 temperature=815.512 | | Etotal =719.865 grad(E)=80.623 E(BOND)=207.915 E(ANGL)=310.396 | | E(IMPR)=71.051 E(VDW )=21.995 E(CDIH)=39.142 E(NOE )=69.367 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1286.369 E(kin)=636.297 temperature=793.554 | | Etotal =650.072 grad(E)=78.576 E(BOND)=185.239 E(ANGL)=260.270 | | E(IMPR)=89.688 E(VDW )=33.735 E(CDIH)=25.849 E(NOE )=55.292 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05807 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1297.816 E(kin)=636.297 temperature=793.554 | | Etotal =661.519 grad(E)=78.582 E(BOND)=185.239 E(ANGL)=260.270 | | E(IMPR)=89.688 E(VDW )=45.182 E(CDIH)=25.849 E(NOE )=55.292 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1225.894 E(kin)=553.451 temperature=690.234 | | Etotal =672.443 grad(E)=81.636 E(BOND)=169.884 E(ANGL)=314.470 | | E(IMPR)=90.126 E(VDW )=23.539 E(CDIH)=18.540 E(NOE )=55.884 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986048 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1232.694 E(kin)=553.451 temperature=690.234 | | Etotal =679.243 grad(E)=81.639 E(BOND)=169.884 E(ANGL)=314.470 | | E(IMPR)=90.126 E(VDW )=30.339 E(CDIH)=18.540 E(NOE )=55.884 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1186.692 E(kin)=511.431 temperature=637.829 | | Etotal =675.261 grad(E)=78.669 E(BOND)=186.083 E(ANGL)=287.970 | | E(IMPR)=81.585 E(VDW )=31.064 E(CDIH)=15.108 E(NOE )=73.452 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981275 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1196.328 E(kin)=511.431 temperature=637.829 | | Etotal =684.897 grad(E)=78.677 E(BOND)=186.083 E(ANGL)=287.970 | | E(IMPR)=81.585 E(VDW )=40.700 E(CDIH)=15.108 E(NOE )=73.452 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1058.823 E(kin)=465.327 temperature=580.330 | | Etotal =593.496 grad(E)=76.300 E(BOND)=160.926 E(ANGL)=250.994 | | E(IMPR)=69.933 E(VDW )=24.827 E(CDIH)=26.006 E(NOE )=60.811 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967217 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1065.263 E(kin)=465.327 temperature=580.330 | | Etotal =599.936 grad(E)=76.310 E(BOND)=160.926 E(ANGL)=250.994 | | E(IMPR)=69.933 E(VDW )=31.266 E(CDIH)=26.006 E(NOE )=60.811 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=990.579 E(kin)=437.037 temperature=545.048 | | Etotal =553.542 grad(E)=74.587 E(BOND)=155.936 E(ANGL)=214.543 | | E(IMPR)=65.417 E(VDW )=28.945 E(CDIH)=29.313 E(NOE )=59.388 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990997 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=997.893 E(kin)=437.037 temperature=545.048 | | Etotal =560.856 grad(E)=74.607 E(BOND)=155.936 E(ANGL)=214.543 | | E(IMPR)=65.417 E(VDW )=36.259 E(CDIH)=29.313 E(NOE )=59.388 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=926.599 E(kin)=380.367 temperature=474.372 | | Etotal =546.232 grad(E)=73.539 E(BOND)=151.981 E(ANGL)=232.188 | | E(IMPR)=63.452 E(VDW )=27.382 E(CDIH)=29.739 E(NOE )=41.491 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948744 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=932.844 E(kin)=380.367 temperature=474.372 | | Etotal =552.477 grad(E)=73.553 E(BOND)=151.981 E(ANGL)=232.188 | | E(IMPR)=63.452 E(VDW )=33.626 E(CDIH)=29.739 E(NOE )=41.491 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=842.354 E(kin)=352.568 temperature=439.703 | | Etotal =489.786 grad(E)=67.686 E(BOND)=131.015 E(ANGL)=209.947 | | E(IMPR)=51.939 E(VDW )=34.468 E(CDIH)=22.989 E(NOE )=39.428 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977118 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=851.311 E(kin)=352.568 temperature=439.703 | | Etotal =498.744 grad(E)=67.704 E(BOND)=131.015 E(ANGL)=209.947 | | E(IMPR)=51.939 E(VDW )=43.425 E(CDIH)=22.989 E(NOE )=39.428 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=741.347 E(kin)=329.079 temperature=410.409 | | Etotal =412.268 grad(E)=60.546 E(BOND)=108.375 E(ANGL)=166.342 | | E(IMPR)=40.612 E(VDW )=33.353 E(CDIH)=20.744 E(NOE )=42.843 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02602 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=748.124 E(kin)=329.079 temperature=410.409 | | Etotal =419.045 grad(E)=60.573 E(BOND)=108.375 E(ANGL)=166.342 | | E(IMPR)=40.612 E(VDW )=40.130 E(CDIH)=20.744 E(NOE )=42.843 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=664.321 E(kin)=273.252 temperature=340.785 | | Etotal =391.069 grad(E)=56.113 E(BOND)=86.145 E(ANGL)=154.945 | | E(IMPR)=49.304 E(VDW )=23.311 E(CDIH)=21.052 E(NOE )=56.312 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973670 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=667.741 E(kin)=273.252 temperature=340.785 | | Etotal =394.489 grad(E)=56.161 E(BOND)=86.145 E(ANGL)=154.945 | | E(IMPR)=49.304 E(VDW )=26.731 E(CDIH)=21.052 E(NOE )=56.312 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=586.996 E(kin)=244.601 temperature=305.053 | | Etotal =342.395 grad(E)=53.782 E(BOND)=74.355 E(ANGL)=144.611 | | E(IMPR)=31.279 E(VDW )=19.113 E(CDIH)=13.395 E(NOE )=59.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01684 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=589.087 E(kin)=244.601 temperature=305.053 | | Etotal =344.486 grad(E)=53.792 E(BOND)=74.355 E(ANGL)=144.611 | | E(IMPR)=31.279 E(VDW )=21.204 E(CDIH)=13.395 E(NOE )=59.641 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=524.563 E(kin)=206.413 temperature=257.427 | | Etotal =318.150 grad(E)=51.697 E(BOND)=74.112 E(ANGL)=119.431 | | E(IMPR)=28.686 E(VDW )=18.694 E(CDIH)=21.337 E(NOE )=55.890 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02971 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=526.056 E(kin)=206.413 temperature=257.427 | | Etotal =319.643 grad(E)=51.702 E(BOND)=74.112 E(ANGL)=119.431 | | E(IMPR)=28.686 E(VDW )=20.188 E(CDIH)=21.337 E(NOE )=55.890 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=431.692 E(kin)=155.468 temperature=193.892 | | Etotal =276.224 grad(E)=45.788 E(BOND)=60.479 E(ANGL)=108.065 | | E(IMPR)=26.980 E(VDW )=15.765 E(CDIH)=14.796 E(NOE )=50.139 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969458 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.055 E(kin)=155.468 temperature=193.892 | | Etotal =276.587 grad(E)=45.758 E(BOND)=60.479 E(ANGL)=108.065 | | E(IMPR)=26.980 E(VDW )=16.128 E(CDIH)=14.796 E(NOE )=50.139 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.745 E(kin)=118.534 temperature=147.829 | | Etotal =225.211 grad(E)=38.084 E(BOND)=48.512 E(ANGL)=81.390 | | E(IMPR)=15.891 E(VDW )=8.063 E(CDIH)=14.630 E(NOE )=56.726 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985528 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.435 E(kin)=118.534 temperature=147.829 | | Etotal =223.901 grad(E)=38.043 E(BOND)=48.512 E(ANGL)=81.390 | | E(IMPR)=15.891 E(VDW )=6.753 E(CDIH)=14.630 E(NOE )=56.726 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.932 E(kin)=80.619 temperature=100.543 | | Etotal =183.314 grad(E)=32.245 E(BOND)=31.754 E(ANGL)=60.467 | | E(IMPR)=12.320 E(VDW )=6.402 E(CDIH)=17.224 E(NOE )=55.147 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00543 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =133.787 grad(E)=3.371 E(BOND)=4.504 E(ANGL)=25.189 | | E(IMPR)=4.182 E(VDW )=31.192 E(CDIH)=15.850 E(NOE )=52.869 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =128.009 grad(E)=1.850 E(BOND)=4.778 E(ANGL)=23.614 | | E(IMPR)=3.556 E(VDW )=28.003 E(CDIH)=15.532 E(NOE )=52.526 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =125.175 grad(E)=1.615 E(BOND)=4.821 E(ANGL)=22.554 | | E(IMPR)=3.230 E(VDW )=26.184 E(CDIH)=15.139 E(NOE )=53.247 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =123.422 grad(E)=1.039 E(BOND)=4.483 E(ANGL)=21.818 | | E(IMPR)=2.914 E(VDW )=24.883 E(CDIH)=15.168 E(NOE )=54.156 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =122.093 grad(E)=1.362 E(BOND)=3.959 E(ANGL)=21.268 | | E(IMPR)=2.917 E(VDW )=23.748 E(CDIH)=15.150 E(NOE )=55.051 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =121.119 grad(E)=0.866 E(BOND)=3.773 E(ANGL)=20.912 | | E(IMPR)=2.895 E(VDW )=23.191 E(CDIH)=15.062 E(NOE )=55.286 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =120.185 grad(E)=0.986 E(BOND)=3.841 E(ANGL)=20.516 | | E(IMPR)=2.969 E(VDW )=22.883 E(CDIH)=14.910 E(NOE )=55.065 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =119.434 grad(E)=1.370 E(BOND)=3.810 E(ANGL)=19.899 | | E(IMPR)=2.871 E(VDW )=22.569 E(CDIH)=14.953 E(NOE )=55.332 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =119.021 grad(E)=0.634 E(BOND)=3.817 E(ANGL)=19.780 | | E(IMPR)=2.883 E(VDW )=22.184 E(CDIH)=15.070 E(NOE )=55.287 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =118.580 grad(E)=0.784 E(BOND)=4.056 E(ANGL)=19.970 | | E(IMPR)=2.819 E(VDW )=21.612 E(CDIH)=15.211 E(NOE )=54.912 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =118.155 grad(E)=0.690 E(BOND)=3.939 E(ANGL)=19.988 | | E(IMPR)=2.829 E(VDW )=21.065 E(CDIH)=14.955 E(NOE )=55.379 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =117.680 grad(E)=0.740 E(BOND)=3.880 E(ANGL)=20.107 | | E(IMPR)=2.970 E(VDW )=20.515 E(CDIH)=14.775 E(NOE )=55.433 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =117.152 grad(E)=0.779 E(BOND)=3.927 E(ANGL)=20.101 | | E(IMPR)=2.913 E(VDW )=20.647 E(CDIH)=14.381 E(NOE )=55.183 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =116.512 grad(E)=0.746 E(BOND)=4.059 E(ANGL)=20.008 | | E(IMPR)=2.810 E(VDW )=19.799 E(CDIH)=13.868 E(NOE )=55.968 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =115.889 grad(E)=0.788 E(BOND)=3.695 E(ANGL)=19.384 | | E(IMPR)=2.785 E(VDW )=19.075 E(CDIH)=14.064 E(NOE )=56.886 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =115.274 grad(E)=0.778 E(BOND)=3.610 E(ANGL)=18.829 | | E(IMPR)=2.790 E(VDW )=18.487 E(CDIH)=14.071 E(NOE )=57.486 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =114.822 grad(E)=0.697 E(BOND)=3.598 E(ANGL)=18.962 | | E(IMPR)=2.833 E(VDW )=17.992 E(CDIH)=13.952 E(NOE )=57.485 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =114.376 grad(E)=0.671 E(BOND)=3.744 E(ANGL)=19.421 | | E(IMPR)=2.836 E(VDW )=17.576 E(CDIH)=13.970 E(NOE )=56.829 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =113.962 grad(E)=0.594 E(BOND)=3.717 E(ANGL)=19.461 | | E(IMPR)=2.791 E(VDW )=17.332 E(CDIH)=13.664 E(NOE )=56.998 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =113.654 grad(E)=0.398 E(BOND)=3.506 E(ANGL)=19.297 | | E(IMPR)=2.823 E(VDW )=17.218 E(CDIH)=13.606 E(NOE )=57.204 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =113.393 grad(E)=0.544 E(BOND)=3.580 E(ANGL)=19.375 | | E(IMPR)=2.734 E(VDW )=17.008 E(CDIH)=13.373 E(NOE )=57.324 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =113.131 grad(E)=0.588 E(BOND)=3.439 E(ANGL)=19.220 | | E(IMPR)=2.742 E(VDW )=16.750 E(CDIH)=13.328 E(NOE )=57.652 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =112.982 grad(E)=0.377 E(BOND)=3.472 E(ANGL)=19.183 | | E(IMPR)=2.712 E(VDW )=16.557 E(CDIH)=13.321 E(NOE )=57.738 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =112.861 grad(E)=0.330 E(BOND)=3.500 E(ANGL)=19.126 | | E(IMPR)=2.714 E(VDW )=16.567 E(CDIH)=13.290 E(NOE )=57.664 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =112.785 grad(E)=0.266 E(BOND)=3.499 E(ANGL)=19.133 | | E(IMPR)=2.732 E(VDW )=16.483 E(CDIH)=13.436 E(NOE )=57.503 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =112.706 grad(E)=0.286 E(BOND)=3.524 E(ANGL)=19.135 | | E(IMPR)=2.755 E(VDW )=16.497 E(CDIH)=13.404 E(NOE )=57.391 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =112.596 grad(E)=0.363 E(BOND)=3.652 E(ANGL)=19.072 | | E(IMPR)=2.784 E(VDW )=16.459 E(CDIH)=13.343 E(NOE )=57.287 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =112.502 grad(E)=0.248 E(BOND)=3.550 E(ANGL)=19.013 | | E(IMPR)=2.744 E(VDW )=16.524 E(CDIH)=13.182 E(NOE )=57.489 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =112.409 grad(E)=0.319 E(BOND)=3.476 E(ANGL)=19.027 | | E(IMPR)=2.715 E(VDW )=16.457 E(CDIH)=12.997 E(NOE )=57.737 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =112.321 grad(E)=0.288 E(BOND)=3.414 E(ANGL)=19.066 | | E(IMPR)=2.737 E(VDW )=16.271 E(CDIH)=12.927 E(NOE )=57.905 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =112.274 grad(E)=0.229 E(BOND)=3.376 E(ANGL)=19.100 | | E(IMPR)=2.714 E(VDW )=16.225 E(CDIH)=12.855 E(NOE )=58.004 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =112.212 grad(E)=0.253 E(BOND)=3.414 E(ANGL)=19.125 | | E(IMPR)=2.730 E(VDW )=16.103 E(CDIH)=12.785 E(NOE )=58.054 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =112.170 grad(E)=0.246 E(BOND)=3.401 E(ANGL)=19.099 | | E(IMPR)=2.759 E(VDW )=16.023 E(CDIH)=12.850 E(NOE )=58.038 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =112.126 grad(E)=0.194 E(BOND)=3.386 E(ANGL)=19.142 | | E(IMPR)=2.747 E(VDW )=15.943 E(CDIH)=12.882 E(NOE )=58.025 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =112.093 grad(E)=0.238 E(BOND)=3.375 E(ANGL)=19.114 | | E(IMPR)=2.773 E(VDW )=15.973 E(CDIH)=12.873 E(NOE )=57.986 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =112.062 grad(E)=0.181 E(BOND)=3.370 E(ANGL)=19.181 | | E(IMPR)=2.779 E(VDW )=15.943 E(CDIH)=12.789 E(NOE )=57.999 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =112.027 grad(E)=0.235 E(BOND)=3.372 E(ANGL)=19.149 | | E(IMPR)=2.773 E(VDW )=15.957 E(CDIH)=12.688 E(NOE )=58.088 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =111.991 grad(E)=0.193 E(BOND)=3.374 E(ANGL)=19.126 | | E(IMPR)=2.752 E(VDW )=16.012 E(CDIH)=12.643 E(NOE )=58.084 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =111.966 grad(E)=0.170 E(BOND)=3.359 E(ANGL)=19.043 | | E(IMPR)=2.755 E(VDW )=16.013 E(CDIH)=12.664 E(NOE )=58.132 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =111.940 grad(E)=0.194 E(BOND)=3.341 E(ANGL)=18.950 | | E(IMPR)=2.739 E(VDW )=15.970 E(CDIH)=12.625 E(NOE )=58.314 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.125 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.125 E(NOE)= 43.738 NOEPRI: RMS diff. = 0.086, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.086, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.856885E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.173 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.892 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.340 Energy= 0.040 C= 1.000 Equil= -31.762 Delta= -11.422 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.938 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.93848 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.350497E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.501 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.500842 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.355 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.354641 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_23.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_23.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 24.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.158003811E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.25681 -0.18737 0.13693 ang. mom. [amu A/ps] : 38687.25355 54496.00681 79899.94151 kin. ener. [Kcal/mol] : 3.85137 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1575.843 E(kin)=796.315 temperature=993.120 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1981.337 E(kin)=821.063 temperature=1023.985 | | Etotal =1160.274 grad(E)=63.845 E(BOND)=236.841 E(ANGL)=352.393 | | E(IMPR)=71.881 E(VDW )=11.439 E(CDIH)=159.585 E(NOE )=328.136 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1875.189 E(kin)=817.266 temperature=1019.248 | | Etotal =1057.923 grad(E)=60.067 E(BOND)=213.354 E(ANGL)=342.784 | | E(IMPR)=99.810 E(VDW )=14.625 E(CDIH)=109.875 E(NOE )=277.474 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1833.197 E(kin)=788.151 temperature=982.938 | | Etotal =1045.046 grad(E)=59.429 E(BOND)=211.312 E(ANGL)=440.738 | | E(IMPR)=72.497 E(VDW )=16.263 E(CDIH)=89.059 E(NOE )=215.176 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1801.909 E(kin)=788.200 temperature=982.999 | | Etotal =1013.709 grad(E)=58.195 E(BOND)=208.616 E(ANGL)=358.427 | | E(IMPR)=111.669 E(VDW )=19.564 E(CDIH)=96.943 E(NOE )=218.489 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1794.451 E(kin)=829.620 temperature=1034.657 | | Etotal =964.831 grad(E)=59.095 E(BOND)=202.091 E(ANGL)=368.031 | | E(IMPR)=87.334 E(VDW )=19.786 E(CDIH)=110.807 E(NOE )=176.781 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1727.286 E(kin)=820.302 temperature=1023.036 | | Etotal =906.983 grad(E)=58.536 E(BOND)=209.935 E(ANGL)=321.780 | | E(IMPR)=89.570 E(VDW )=21.930 E(CDIH)=114.019 E(NOE )=149.749 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1756.594 E(kin)=802.565 temperature=1000.914 | | Etotal =954.030 grad(E)=56.565 E(BOND)=210.743 E(ANGL)=368.431 | | E(IMPR)=96.075 E(VDW )=26.726 E(CDIH)=118.447 E(NOE )=133.607 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1814.159 E(kin)=815.520 temperature=1017.071 | | Etotal =998.639 grad(E)=58.798 E(BOND)=214.748 E(ANGL)=398.783 | | E(IMPR)=104.694 E(VDW )=30.896 E(CDIH)=93.285 E(NOE )=156.233 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1762.320 E(kin)=779.079 temperature=971.624 | | Etotal =983.241 grad(E)=60.847 E(BOND)=214.442 E(ANGL)=393.914 | | E(IMPR)=79.887 E(VDW )=25.701 E(CDIH)=89.699 E(NOE )=179.597 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1820.332 E(kin)=847.510 temperature=1056.967 | | Etotal =972.823 grad(E)=57.928 E(BOND)=212.410 E(ANGL)=383.030 | | E(IMPR)=103.078 E(VDW )=22.651 E(CDIH)=81.138 E(NOE )=170.515 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1742.305 E(kin)=817.381 temperature=1019.392 | | Etotal =924.924 grad(E)=58.185 E(BOND)=227.460 E(ANGL)=326.292 | | E(IMPR)=104.008 E(VDW )=18.287 E(CDIH)=85.917 E(NOE )=162.961 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1699.346 E(kin)=803.582 temperature=1002.184 | | Etotal =895.764 grad(E)=59.439 E(BOND)=203.190 E(ANGL)=362.412 | | E(IMPR)=84.885 E(VDW )=17.576 E(CDIH)=86.362 E(NOE )=141.339 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1725.934 E(kin)=794.337 temperature=990.653 | | Etotal =931.597 grad(E)=57.820 E(BOND)=199.296 E(ANGL)=364.821 | | E(IMPR)=96.311 E(VDW )=18.225 E(CDIH)=98.877 E(NOE )=154.068 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1741.188 E(kin)=776.916 temperature=968.926 | | Etotal =964.272 grad(E)=60.443 E(BOND)=238.987 E(ANGL)=349.579 | | E(IMPR)=103.766 E(VDW )=18.881 E(CDIH)=120.975 E(NOE )=132.084 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1701.197 E(kin)=813.026 temperature=1013.961 | | Etotal =888.172 grad(E)=60.852 E(BOND)=234.716 E(ANGL)=380.247 | | E(IMPR)=101.130 E(VDW )=19.037 E(CDIH)=62.915 E(NOE )=90.127 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1601.987 E(kin)=748.247 temperature=933.172 | | Etotal =853.741 grad(E)=61.192 E(BOND)=223.663 E(ANGL)=391.330 | | E(IMPR)=82.121 E(VDW )=19.601 E(CDIH)=43.849 E(NOE )=93.176 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1632.123 E(kin)=739.841 temperature=922.689 | | Etotal =892.282 grad(E)=59.829 E(BOND)=230.065 E(ANGL)=386.392 | | E(IMPR)=94.586 E(VDW )=17.660 E(CDIH)=63.545 E(NOE )=100.034 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1583.871 E(kin)=800.821 temperature=998.740 | | Etotal =783.050 grad(E)=55.870 E(BOND)=202.911 E(ANGL)=368.851 | | E(IMPR)=78.042 E(VDW )=18.803 E(CDIH)=34.837 E(NOE )=79.605 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1534.452 E(kin)=792.188 temperature=987.973 | | Etotal =742.264 grad(E)=56.120 E(BOND)=189.360 E(ANGL)=352.651 | | E(IMPR)=89.199 E(VDW )=21.797 E(CDIH)=32.262 E(NOE )=56.995 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1522.694 E(kin)=824.620 temperature=1028.420 | | Etotal =698.074 grad(E)=56.274 E(BOND)=189.006 E(ANGL)=318.846 | | E(IMPR)=93.662 E(VDW )=23.831 E(CDIH)=28.310 E(NOE )=44.420 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1529.012 E(kin)=773.283 temperature=964.396 | | Etotal =755.729 grad(E)=57.235 E(BOND)=197.172 E(ANGL)=355.605 | | E(IMPR)=87.557 E(VDW )=26.527 E(CDIH)=43.061 E(NOE )=45.806 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1521.662 E(kin)=858.086 temperature=1070.158 | | Etotal =663.575 grad(E)=55.694 E(BOND)=183.127 E(ANGL)=297.232 | | E(IMPR)=67.412 E(VDW )=26.604 E(CDIH)=43.871 E(NOE )=45.329 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1540.550 E(kin)=823.095 temperature=1026.519 | | Etotal =717.455 grad(E)=56.432 E(BOND)=197.628 E(ANGL)=313.048 | | E(IMPR)=88.566 E(VDW )=27.704 E(CDIH)=35.162 E(NOE )=55.348 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1538.598 E(kin)=840.247 temperature=1047.909 | | Etotal =698.351 grad(E)=57.132 E(BOND)=197.869 E(ANGL)=310.559 | | E(IMPR)=50.554 E(VDW )=30.771 E(CDIH)=61.872 E(NOE )=46.726 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1556.092 E(kin)=807.017 temperature=1006.467 | | Etotal =749.075 grad(E)=58.796 E(BOND)=201.777 E(ANGL)=335.616 | | E(IMPR)=73.116 E(VDW )=31.789 E(CDIH)=61.895 E(NOE )=44.882 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1589.081 E(kin)=769.020 temperature=959.079 | | Etotal =820.061 grad(E)=60.832 E(BOND)=228.249 E(ANGL)=364.665 | | E(IMPR)=106.478 E(VDW )=31.129 E(CDIH)=42.412 E(NOE )=47.128 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1601.939 E(kin)=750.738 temperature=936.278 | | Etotal =851.201 grad(E)=61.369 E(BOND)=232.869 E(ANGL)=402.478 | | E(IMPR)=111.351 E(VDW )=30.863 E(CDIH)=32.598 E(NOE )=41.042 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1579.468 E(kin)=773.360 temperature=964.492 | | Etotal =806.108 grad(E)=60.993 E(BOND)=234.118 E(ANGL)=366.003 | | E(IMPR)=80.080 E(VDW )=27.675 E(CDIH)=56.555 E(NOE )=41.677 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1609.479 E(kin)=794.663 temperature=991.059 | | Etotal =814.817 grad(E)=60.982 E(BOND)=237.744 E(ANGL)=362.227 | | E(IMPR)=126.552 E(VDW )=24.240 E(CDIH)=43.084 E(NOE )=20.969 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1543.550 E(kin)=795.845 temperature=992.534 | | Etotal =747.705 grad(E)=56.936 E(BOND)=194.711 E(ANGL)=355.232 | | E(IMPR)=97.967 E(VDW )=23.058 E(CDIH)=50.822 E(NOE )=25.916 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1551.526 E(kin)=810.797 temperature=1011.181 | | Etotal =740.729 grad(E)=58.823 E(BOND)=221.254 E(ANGL)=329.613 | | E(IMPR)=77.943 E(VDW )=20.699 E(CDIH)=63.017 E(NOE )=28.202 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1543.570 E(kin)=838.105 temperature=1045.239 | | Etotal =705.465 grad(E)=57.459 E(BOND)=196.551 E(ANGL)=331.184 | | E(IMPR)=82.764 E(VDW )=20.473 E(CDIH)=63.389 E(NOE )=11.105 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1503.330 E(kin)=804.676 temperature=1003.547 | | Etotal =698.654 grad(E)=56.102 E(BOND)=212.721 E(ANGL)=300.716 | | E(IMPR)=88.289 E(VDW )=24.336 E(CDIH)=58.873 E(NOE )=13.720 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1523.380 E(kin)=804.896 temperature=1003.822 | | Etotal =718.484 grad(E)=57.596 E(BOND)=181.224 E(ANGL)=358.915 | | E(IMPR)=73.654 E(VDW )=25.445 E(CDIH)=57.780 E(NOE )=21.465 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1520.263 E(kin)=780.330 temperature=973.185 | | Etotal =739.933 grad(E)=56.853 E(BOND)=199.945 E(ANGL)=367.472 | | E(IMPR)=87.521 E(VDW )=26.702 E(CDIH)=48.225 E(NOE )=10.067 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1536.286 E(kin)=822.523 temperature=1025.805 | | Etotal =713.763 grad(E)=56.682 E(BOND)=202.288 E(ANGL)=336.420 | | E(IMPR)=64.928 E(VDW )=28.150 E(CDIH)=49.682 E(NOE )=32.295 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1524.267 E(kin)=820.764 temperature=1023.611 | | Etotal =703.503 grad(E)=56.321 E(BOND)=203.070 E(ANGL)=321.250 | | E(IMPR)=62.237 E(VDW )=30.152 E(CDIH)=57.391 E(NOE )=29.402 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1590.458 E(kin)=789.510 temperature=984.633 | | Etotal =800.948 grad(E)=60.509 E(BOND)=233.579 E(ANGL)=350.435 | | E(IMPR)=108.099 E(VDW )=30.014 E(CDIH)=68.122 E(NOE )=10.699 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1603.458 E(kin)=783.223 temperature=976.792 | | Etotal =820.235 grad(E)=61.818 E(BOND)=256.581 E(ANGL)=356.711 | | E(IMPR)=89.288 E(VDW )=28.812 E(CDIH)=71.508 E(NOE )=17.334 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1571.259 E(kin)=770.728 temperature=961.210 | | Etotal =800.531 grad(E)=60.066 E(BOND)=246.826 E(ANGL)=353.246 | | E(IMPR)=81.073 E(VDW )=28.933 E(CDIH)=66.516 E(NOE )=23.937 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1613.761 E(kin)=798.673 temperature=996.060 | | Etotal =815.089 grad(E)=60.741 E(BOND)=216.200 E(ANGL)=386.581 | | E(IMPR)=80.709 E(VDW )=28.506 E(CDIH)=60.677 E(NOE )=42.415 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1599.838 E(kin)=813.138 temperature=1014.101 | | Etotal =786.700 grad(E)=58.047 E(BOND)=222.153 E(ANGL)=361.126 | | E(IMPR)=89.224 E(VDW )=28.843 E(CDIH)=57.683 E(NOE )=27.671 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1624.956 E(kin)=770.716 temperature=961.194 | | Etotal =854.240 grad(E)=64.933 E(BOND)=261.912 E(ANGL)=375.141 | | E(IMPR)=81.044 E(VDW )=28.655 E(CDIH)=56.020 E(NOE )=51.469 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1583.785 E(kin)=782.498 temperature=975.889 | | Etotal =801.286 grad(E)=61.591 E(BOND)=223.610 E(ANGL)=386.395 | | E(IMPR)=83.057 E(VDW )=30.925 E(CDIH)=49.001 E(NOE )=28.299 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1666.092 E(kin)=771.975 temperature=962.765 | | Etotal =894.117 grad(E)=63.011 E(BOND)=241.229 E(ANGL)=412.120 | | E(IMPR)=86.455 E(VDW )=36.570 E(CDIH)=46.205 E(NOE )=71.537 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1610.378 E(kin)=817.435 temperature=1019.460 | | Etotal =792.943 grad(E)=61.734 E(BOND)=231.818 E(ANGL)=365.386 | | E(IMPR)=71.605 E(VDW )=39.433 E(CDIH)=43.744 E(NOE )=40.958 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1626.163 E(kin)=808.998 temperature=1008.937 | | Etotal =817.165 grad(E)=62.358 E(BOND)=239.684 E(ANGL)=370.006 | | E(IMPR)=76.783 E(VDW )=42.106 E(CDIH)=56.929 E(NOE )=31.657 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1632.189 E(kin)=862.073 temperature=1075.129 | | Etotal =770.117 grad(E)=60.404 E(BOND)=207.892 E(ANGL)=354.566 | | E(IMPR)=88.642 E(VDW )=46.518 E(CDIH)=47.119 E(NOE )=25.380 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1620.187 E(kin)=804.498 temperature=1003.325 | | Etotal =815.689 grad(E)=62.996 E(BOND)=244.035 E(ANGL)=383.750 | | E(IMPR)=74.396 E(VDW )=47.550 E(CDIH)=44.557 E(NOE )=21.402 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1609.669 E(kin)=773.907 temperature=965.174 | | Etotal =835.761 grad(E)=61.825 E(BOND)=249.496 E(ANGL)=381.910 | | E(IMPR)=67.243 E(VDW )=50.172 E(CDIH)=58.242 E(NOE )=28.698 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1643.383 E(kin)=791.807 temperature=987.497 | | Etotal =851.577 grad(E)=61.375 E(BOND)=235.612 E(ANGL)=408.294 | | E(IMPR)=66.802 E(VDW )=53.952 E(CDIH)=58.013 E(NOE )=28.903 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1654.262 E(kin)=789.193 temperature=984.238 | | Etotal =865.069 grad(E)=63.309 E(BOND)=274.090 E(ANGL)=391.012 | | E(IMPR)=77.711 E(VDW )=53.257 E(CDIH)=36.142 E(NOE )=32.858 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1662.059 E(kin)=825.552 temperature=1029.583 | | Etotal =836.507 grad(E)=62.184 E(BOND)=241.820 E(ANGL)=379.170 | | E(IMPR)=102.803 E(VDW )=49.049 E(CDIH)=35.804 E(NOE )=27.861 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1613.935 E(kin)=788.378 temperature=983.221 | | Etotal =825.557 grad(E)=63.427 E(BOND)=251.464 E(ANGL)=343.569 | | E(IMPR)=91.895 E(VDW )=52.206 E(CDIH)=50.093 E(NOE )=36.330 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1614.882 E(kin)=806.373 temperature=1005.663 | | Etotal =808.509 grad(E)=60.525 E(BOND)=235.014 E(ANGL)=386.942 | | E(IMPR)=64.213 E(VDW )=55.417 E(CDIH)=53.351 E(NOE )=13.571 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1623.996 E(kin)=799.080 temperature=996.569 | | Etotal =824.916 grad(E)=63.698 E(BOND)=260.773 E(ANGL)=375.298 | | E(IMPR)=70.289 E(VDW )=51.950 E(CDIH)=57.480 E(NOE )=9.125 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1617.066 E(kin)=822.587 temperature=1025.884 | | Etotal =794.480 grad(E)=60.207 E(BOND)=216.728 E(ANGL)=381.802 | | E(IMPR)=72.173 E(VDW )=48.137 E(CDIH)=51.538 E(NOE )=24.101 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1622.935 E(kin)=785.636 temperature=979.802 | | Etotal =837.299 grad(E)=64.046 E(BOND)=262.780 E(ANGL)=364.580 | | E(IMPR)=74.304 E(VDW )=41.520 E(CDIH)=48.063 E(NOE )=46.053 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1588.380 E(kin)=788.000 temperature=982.750 | | Etotal =800.381 grad(E)=61.804 E(BOND)=221.400 E(ANGL)=390.492 | | E(IMPR)=81.836 E(VDW )=35.877 E(CDIH)=37.283 E(NOE )=33.493 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1573.743 E(kin)=782.060 temperature=975.343 | | Etotal =791.682 grad(E)=64.187 E(BOND)=256.150 E(ANGL)=370.389 | | E(IMPR)=73.930 E(VDW )=34.580 E(CDIH)=38.781 E(NOE )=17.852 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1613.072 E(kin)=791.887 temperature=987.598 | | Etotal =821.185 grad(E)=63.243 E(BOND)=240.920 E(ANGL)=399.127 | | E(IMPR)=74.723 E(VDW )=36.472 E(CDIH)=48.055 E(NOE )=21.888 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1590.923 E(kin)=780.081 temperature=972.874 | | Etotal =810.842 grad(E)=64.049 E(BOND)=241.935 E(ANGL)=406.463 | | E(IMPR)=66.725 E(VDW )=36.398 E(CDIH)=42.231 E(NOE )=17.090 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1595.554 E(kin)=787.276 temperature=981.847 | | Etotal =808.278 grad(E)=60.119 E(BOND)=224.126 E(ANGL)=380.098 | | E(IMPR)=101.211 E(VDW )=36.477 E(CDIH)=39.949 E(NOE )=26.417 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1589.502 E(kin)=806.797 temperature=1006.193 | | Etotal =782.704 grad(E)=61.406 E(BOND)=234.718 E(ANGL)=400.246 | | E(IMPR)=60.069 E(VDW )=34.407 E(CDIH)=37.721 E(NOE )=15.543 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1593.880 E(kin)=847.350 temperature=1056.768 | | Etotal =746.530 grad(E)=62.804 E(BOND)=260.385 E(ANGL)=334.471 | | E(IMPR)=59.436 E(VDW )=32.425 E(CDIH)=39.553 E(NOE )=20.261 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1585.028 E(kin)=748.061 temperature=932.941 | | Etotal =836.967 grad(E)=65.433 E(BOND)=276.477 E(ANGL)=394.831 | | E(IMPR)=69.270 E(VDW )=29.228 E(CDIH)=43.583 E(NOE )=23.578 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1603.220 E(kin)=829.450 temperature=1034.444 | | Etotal =773.770 grad(E)=62.623 E(BOND)=232.167 E(ANGL)=374.039 | | E(IMPR)=72.088 E(VDW )=27.287 E(CDIH)=39.247 E(NOE )=28.942 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1613.048 E(kin)=797.576 temperature=994.693 | | Etotal =815.471 grad(E)=64.207 E(BOND)=258.751 E(ANGL)=387.786 | | E(IMPR)=81.178 E(VDW )=24.735 E(CDIH)=35.636 E(NOE )=27.386 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1546.990 E(kin)=791.527 temperature=987.148 | | Etotal =755.464 grad(E)=63.595 E(BOND)=233.212 E(ANGL)=366.614 | | E(IMPR)=74.476 E(VDW )=20.682 E(CDIH)=38.034 E(NOE )=22.444 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1598.431 E(kin)=799.957 temperature=997.662 | | Etotal =798.474 grad(E)=63.478 E(BOND)=259.005 E(ANGL)=362.724 | | E(IMPR)=89.322 E(VDW )=18.974 E(CDIH)=36.465 E(NOE )=31.984 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1599.778 E(kin)=818.547 temperature=1020.846 | | Etotal =781.232 grad(E)=64.042 E(BOND)=253.305 E(ANGL)=372.015 | | E(IMPR)=69.069 E(VDW )=19.078 E(CDIH)=33.738 E(NOE )=34.027 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1601.570 E(kin)=851.499 temperature=1061.943 | | Etotal =750.070 grad(E)=61.007 E(BOND)=206.767 E(ANGL)=361.737 | | E(IMPR)=105.608 E(VDW )=20.690 E(CDIH)=37.729 E(NOE )=17.539 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1614.351 E(kin)=738.866 temperature=921.473 | | Etotal =875.485 grad(E)=66.536 E(BOND)=286.371 E(ANGL)=424.304 | | E(IMPR)=64.895 E(VDW )=19.419 E(CDIH)=60.238 E(NOE )=20.258 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1612.657 E(kin)=828.467 temperature=1033.218 | | Etotal =784.190 grad(E)=63.449 E(BOND)=252.831 E(ANGL)=367.143 | | E(IMPR)=82.726 E(VDW )=16.700 E(CDIH)=47.849 E(NOE )=16.941 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1624.440 E(kin)=816.573 temperature=1018.385 | | Etotal =807.867 grad(E)=65.710 E(BOND)=277.123 E(ANGL)=378.460 | | E(IMPR)=79.769 E(VDW )=13.604 E(CDIH)=33.422 E(NOE )=25.489 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1606.906 E(kin)=791.481 temperature=987.091 | | Etotal =815.426 grad(E)=65.577 E(BOND)=257.590 E(ANGL)=381.406 | | E(IMPR)=97.359 E(VDW )=14.008 E(CDIH)=36.784 E(NOE )=28.279 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1584.309 E(kin)=807.319 temperature=1006.844 | | Etotal =776.990 grad(E)=62.587 E(BOND)=236.223 E(ANGL)=401.138 | | E(IMPR)=73.775 E(VDW )=15.554 E(CDIH)=34.165 E(NOE )=16.133 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1600.494 E(kin)=794.204 temperature=990.488 | | Etotal =806.290 grad(E)=63.859 E(BOND)=240.411 E(ANGL)=394.818 | | E(IMPR)=91.171 E(VDW )=17.380 E(CDIH)=43.285 E(NOE )=19.227 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1621.057 E(kin)=790.975 temperature=986.460 | | Etotal =830.082 grad(E)=62.772 E(BOND)=250.214 E(ANGL)=415.172 | | E(IMPR)=95.241 E(VDW )=18.609 E(CDIH)=37.753 E(NOE )=13.093 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1597.478 E(kin)=790.155 temperature=985.437 | | Etotal =807.324 grad(E)=64.423 E(BOND)=254.052 E(ANGL)=381.345 | | E(IMPR)=83.910 E(VDW )=17.396 E(CDIH)=44.342 E(NOE )=26.279 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1605.857 E(kin)=790.502 temperature=985.871 | | Etotal =815.355 grad(E)=65.542 E(BOND)=274.332 E(ANGL)=375.337 | | E(IMPR)=74.587 E(VDW )=16.465 E(CDIH)=40.553 E(NOE )=34.080 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1574.931 E(kin)=857.256 temperature=1069.123 | | Etotal =717.675 grad(E)=60.285 E(BOND)=228.290 E(ANGL)=336.478 | | E(IMPR)=80.363 E(VDW )=16.591 E(CDIH)=32.141 E(NOE )=23.812 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1603.065 E(kin)=834.152 temperature=1040.308 | | Etotal =768.913 grad(E)=60.869 E(BOND)=215.644 E(ANGL)=396.851 | | E(IMPR)=84.220 E(VDW )=18.080 E(CDIH)=28.751 E(NOE )=25.367 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1633.902 E(kin)=782.156 temperature=975.462 | | Etotal =851.746 grad(E)=64.347 E(BOND)=272.572 E(ANGL)=420.335 | | E(IMPR)=80.146 E(VDW )=18.164 E(CDIH)=29.551 E(NOE )=30.978 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1619.972 E(kin)=811.144 temperature=1011.614 | | Etotal =808.828 grad(E)=62.660 E(BOND)=241.909 E(ANGL)=397.476 | | E(IMPR)=99.033 E(VDW )=17.573 E(CDIH)=35.311 E(NOE )=17.526 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1625.425 E(kin)=774.252 temperature=965.604 | | Etotal =851.173 grad(E)=67.563 E(BOND)=319.405 E(ANGL)=372.973 | | E(IMPR)=68.529 E(VDW )=18.097 E(CDIH)=43.366 E(NOE )=28.803 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1594.764 E(kin)=758.577 temperature=946.056 | | Etotal =836.187 grad(E)=64.786 E(BOND)=275.679 E(ANGL)=370.315 | | E(IMPR)=91.493 E(VDW )=20.434 E(CDIH)=39.436 E(NOE )=38.829 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1626.282 E(kin)=822.975 temperature=1026.368 | | Etotal =803.308 grad(E)=64.444 E(BOND)=257.139 E(ANGL)=397.620 | | E(IMPR)=64.976 E(VDW )=21.264 E(CDIH)=36.974 E(NOE )=25.335 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1614.888 E(kin)=749.477 temperature=934.707 | | Etotal =865.411 grad(E)=65.222 E(BOND)=266.255 E(ANGL)=432.500 | | E(IMPR)=74.975 E(VDW )=18.345 E(CDIH)=48.174 E(NOE )=25.162 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1599.363 E(kin)=762.910 temperature=951.459 | | Etotal =836.454 grad(E)=67.264 E(BOND)=269.767 E(ANGL)=396.162 | | E(IMPR)=96.831 E(VDW )=14.772 E(CDIH)=33.744 E(NOE )=25.177 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1610.894 E(kin)=823.102 temperature=1026.527 | | Etotal =787.792 grad(E)=62.729 E(BOND)=259.977 E(ANGL)=363.569 | | E(IMPR)=103.172 E(VDW )=15.126 E(CDIH)=34.583 E(NOE )=11.366 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1593.166 E(kin)=799.388 temperature=996.952 | | Etotal =793.779 grad(E)=62.189 E(BOND)=266.088 E(ANGL)=365.519 | | E(IMPR)=79.869 E(VDW )=14.534 E(CDIH)=44.075 E(NOE )=23.694 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1634.316 E(kin)=833.139 temperature=1039.045 | | Etotal =801.176 grad(E)=64.721 E(BOND)=240.723 E(ANGL)=378.968 | | E(IMPR)=82.318 E(VDW )=18.318 E(CDIH)=49.409 E(NOE )=31.441 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1670.216 E(kin)=777.306 temperature=969.413 | | Etotal =892.911 grad(E)=70.663 E(BOND)=289.385 E(ANGL)=431.341 | | E(IMPR)=70.265 E(VDW )=19.307 E(CDIH)=53.513 E(NOE )=29.100 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1607.012 E(kin)=753.574 temperature=939.815 | | Etotal =853.438 grad(E)=66.646 E(BOND)=298.737 E(ANGL)=387.263 | | E(IMPR)=95.665 E(VDW )=19.566 E(CDIH)=35.413 E(NOE )=16.795 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1606.871 E(kin)=762.427 temperature=950.857 | | Etotal =844.443 grad(E)=65.553 E(BOND)=239.321 E(ANGL)=443.917 | | E(IMPR)=81.272 E(VDW )=17.890 E(CDIH)=35.964 E(NOE )=26.079 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1601.047 E(kin)=794.952 temperature=991.420 | | Etotal =806.095 grad(E)=62.675 E(BOND)=239.740 E(ANGL)=386.375 | | E(IMPR)=79.218 E(VDW )=19.823 E(CDIH)=47.428 E(NOE )=33.512 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1611.522 E(kin)=817.484 temperature=1019.520 | | Etotal =794.039 grad(E)=64.148 E(BOND)=276.101 E(ANGL)=345.222 | | E(IMPR)=87.802 E(VDW )=20.807 E(CDIH)=42.735 E(NOE )=21.371 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1579.218 E(kin)=828.256 temperature=1032.955 | | Etotal =750.962 grad(E)=62.901 E(BOND)=233.958 E(ANGL)=366.950 | | E(IMPR)=63.936 E(VDW )=20.629 E(CDIH)=48.813 E(NOE )=16.676 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1589.963 E(kin)=697.252 temperature=869.574 | | Etotal =892.711 grad(E)=68.983 E(BOND)=273.199 E(ANGL)=436.887 | | E(IMPR)=107.475 E(VDW )=21.522 E(CDIH)=35.722 E(NOE )=17.906 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1593.665 E(kin)=807.632 temperature=1007.234 | | Etotal =786.033 grad(E)=63.454 E(BOND)=267.042 E(ANGL)=367.923 | | E(IMPR)=74.785 E(VDW )=21.140 E(CDIH)=39.801 E(NOE )=15.341 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1578.006 E(kin)=784.234 temperature=978.053 | | Etotal =793.772 grad(E)=62.862 E(BOND)=239.823 E(ANGL)=399.381 | | E(IMPR)=90.828 E(VDW )=20.620 E(CDIH)=35.196 E(NOE )=7.923 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1554.790 E(kin)=819.273 temperature=1021.752 | | Etotal =735.516 grad(E)=60.892 E(BOND)=245.105 E(ANGL)=355.426 | | E(IMPR)=61.094 E(VDW )=19.862 E(CDIH)=29.321 E(NOE )=24.708 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1591.167 E(kin)=818.872 temperature=1021.251 | | Etotal =772.296 grad(E)=61.798 E(BOND)=221.875 E(ANGL)=392.532 | | E(IMPR)=71.963 E(VDW )=20.986 E(CDIH)=30.704 E(NOE )=34.236 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1610.989 E(kin)=793.865 temperature=990.065 | | Etotal =817.124 grad(E)=62.830 E(BOND)=250.309 E(ANGL)=392.405 | | E(IMPR)=97.572 E(VDW )=18.742 E(CDIH)=32.548 E(NOE )=25.548 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1618.193 E(kin)=807.700 temperature=1007.319 | | Etotal =810.493 grad(E)=64.408 E(BOND)=244.142 E(ANGL)=404.370 | | E(IMPR)=62.624 E(VDW )=19.415 E(CDIH)=42.099 E(NOE )=37.843 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1613.717 E(kin)=785.495 temperature=979.626 | | Etotal =828.222 grad(E)=65.417 E(BOND)=253.828 E(ANGL)=397.818 | | E(IMPR)=65.516 E(VDW )=18.206 E(CDIH)=60.776 E(NOE )=32.077 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1622.440 E(kin)=815.598 temperature=1017.168 | | Etotal =806.842 grad(E)=62.302 E(BOND)=252.878 E(ANGL)=367.997 | | E(IMPR)=91.949 E(VDW )=17.407 E(CDIH)=56.773 E(NOE )=19.837 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1594.584 E(kin)=818.102 temperature=1020.292 | | Etotal =776.482 grad(E)=62.161 E(BOND)=241.572 E(ANGL)=369.311 | | E(IMPR)=80.501 E(VDW )=16.035 E(CDIH)=49.370 E(NOE )=19.693 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1588.561 E(kin)=778.867 temperature=971.360 | | Etotal =809.693 grad(E)=63.173 E(BOND)=262.156 E(ANGL)=341.156 | | E(IMPR)=113.351 E(VDW )=16.736 E(CDIH)=39.563 E(NOE )=36.731 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1577.485 E(kin)=778.750 temperature=971.214 | | Etotal =798.735 grad(E)=63.299 E(BOND)=250.570 E(ANGL)=378.915 | | E(IMPR)=101.908 E(VDW )=17.167 E(CDIH)=29.496 E(NOE )=20.679 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1558.906 E(kin)=794.601 temperature=990.982 | | Etotal =764.305 grad(E)=64.601 E(BOND)=241.003 E(ANGL)=360.170 | | E(IMPR)=93.168 E(VDW )=16.677 E(CDIH)=30.882 E(NOE )=22.406 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1589.749 E(kin)=764.652 temperature=953.632 | | Etotal =825.097 grad(E)=64.559 E(BOND)=264.260 E(ANGL)=371.051 | | E(IMPR)=99.579 E(VDW )=17.150 E(CDIH)=38.606 E(NOE )=34.451 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1593.028 E(kin)=818.182 temperature=1020.392 | | Etotal =774.845 grad(E)=62.267 E(BOND)=228.106 E(ANGL)=407.923 | | E(IMPR)=67.131 E(VDW )=16.910 E(CDIH)=35.906 E(NOE )=18.870 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1582.314 E(kin)=797.837 temperature=995.018 | | Etotal =784.477 grad(E)=66.463 E(BOND)=271.907 E(ANGL)=387.932 | | E(IMPR)=58.140 E(VDW )=15.998 E(CDIH)=31.963 E(NOE )=18.537 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1579.863 E(kin)=795.765 temperature=992.434 | | Etotal =784.098 grad(E)=63.087 E(BOND)=260.435 E(ANGL)=379.240 | | E(IMPR)=83.006 E(VDW )=14.060 E(CDIH)=25.883 E(NOE )=21.474 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1567.978 E(kin)=767.379 temperature=957.033 | | Etotal =800.599 grad(E)=63.778 E(BOND)=249.794 E(ANGL)=394.431 | | E(IMPR)=90.538 E(VDW )=14.736 E(CDIH)=34.357 E(NOE )=16.744 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1559.439 E(kin)=774.979 temperature=966.512 | | Etotal =784.460 grad(E)=62.487 E(BOND)=225.651 E(ANGL)=383.974 | | E(IMPR)=109.568 E(VDW )=16.105 E(CDIH)=24.125 E(NOE )=25.036 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1545.007 E(kin)=779.875 temperature=972.617 | | Etotal =765.132 grad(E)=63.234 E(BOND)=227.719 E(ANGL)=399.168 | | E(IMPR)=77.293 E(VDW )=14.814 E(CDIH)=20.918 E(NOE )=25.219 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1554.055 E(kin)=783.913 temperature=977.653 | | Etotal =770.141 grad(E)=64.429 E(BOND)=250.161 E(ANGL)=372.758 | | E(IMPR)=87.709 E(VDW )=17.149 E(CDIH)=27.666 E(NOE )=14.698 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1572.373 E(kin)=797.424 temperature=994.503 | | Etotal =774.948 grad(E)=63.041 E(BOND)=259.936 E(ANGL)=359.736 | | E(IMPR)=79.689 E(VDW )=20.031 E(CDIH)=46.473 E(NOE )=9.083 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1608.707 E(kin)=830.691 temperature=1035.991 | | Etotal =778.017 grad(E)=61.971 E(BOND)=226.451 E(ANGL)=387.072 | | E(IMPR)=79.280 E(VDW )=20.193 E(CDIH)=53.151 E(NOE )=11.870 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1581.531 E(kin)=855.392 temperature=1066.798 | | Etotal =726.139 grad(E)=60.882 E(BOND)=225.873 E(ANGL)=347.803 | | E(IMPR)=67.775 E(VDW )=20.257 E(CDIH)=54.245 E(NOE )=10.184 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1602.287 E(kin)=827.870 temperature=1032.473 | | Etotal =774.418 grad(E)=65.452 E(BOND)=284.803 E(ANGL)=331.991 | | E(IMPR)=79.179 E(VDW )=23.206 E(CDIH)=41.709 E(NOE )=13.530 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1594.783 E(kin)=805.354 temperature=1004.393 | | Etotal =789.429 grad(E)=63.906 E(BOND)=228.356 E(ANGL)=405.111 | | E(IMPR)=77.585 E(VDW )=24.332 E(CDIH)=43.928 E(NOE )=10.117 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1615.739 E(kin)=849.106 temperature=1058.958 | | Etotal =766.634 grad(E)=64.549 E(BOND)=257.565 E(ANGL)=354.197 | | E(IMPR)=62.683 E(VDW )=25.318 E(CDIH)=43.878 E(NOE )=22.993 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1592.599 E(kin)=842.847 temperature=1051.153 | | Etotal =749.751 grad(E)=61.919 E(BOND)=228.813 E(ANGL)=350.962 | | E(IMPR)=80.503 E(VDW )=25.167 E(CDIH)=46.151 E(NOE )=18.155 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1632.415 E(kin)=834.673 temperature=1040.958 | | Etotal =797.742 grad(E)=63.249 E(BOND)=279.257 E(ANGL)=366.400 | | E(IMPR)=80.689 E(VDW )=22.945 E(CDIH)=39.270 E(NOE )=9.180 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1623.526 E(kin)=820.642 temperature=1023.460 | | Etotal =802.884 grad(E)=66.819 E(BOND)=276.127 E(ANGL)=371.523 | | E(IMPR)=78.695 E(VDW )=21.210 E(CDIH)=35.841 E(NOE )=19.487 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1591.895 E(kin)=796.642 temperature=993.527 | | Etotal =795.253 grad(E)=66.479 E(BOND)=278.628 E(ANGL)=365.753 | | E(IMPR)=76.836 E(VDW )=21.039 E(CDIH)=34.148 E(NOE )=18.850 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1580.933 E(kin)=782.233 temperature=975.557 | | Etotal =798.701 grad(E)=64.151 E(BOND)=254.048 E(ANGL)=392.124 | | E(IMPR)=76.668 E(VDW )=21.429 E(CDIH)=38.966 E(NOE )=15.467 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1612.889 E(kin)=807.504 temperature=1007.075 | | Etotal =805.385 grad(E)=64.163 E(BOND)=264.164 E(ANGL)=369.058 | | E(IMPR)=73.891 E(VDW )=22.326 E(CDIH)=51.026 E(NOE )=24.920 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1624.122 E(kin)=839.217 temperature=1046.625 | | Etotal =784.905 grad(E)=62.174 E(BOND)=281.320 E(ANGL)=311.153 | | E(IMPR)=95.184 E(VDW )=22.155 E(CDIH)=43.343 E(NOE )=31.750 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1584.686 E(kin)=803.496 temperature=1002.076 | | Etotal =781.190 grad(E)=64.629 E(BOND)=271.926 E(ANGL)=328.835 | | E(IMPR)=98.953 E(VDW )=21.471 E(CDIH)=31.842 E(NOE )=28.163 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1581.551 E(kin)=826.586 temperature=1030.872 | | Etotal =754.965 grad(E)=61.066 E(BOND)=243.043 E(ANGL)=363.719 | | E(IMPR)=74.259 E(VDW )=20.191 E(CDIH)=24.712 E(NOE )=29.041 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1551.834 E(kin)=838.167 temperature=1045.315 | | Etotal =713.667 grad(E)=59.951 E(BOND)=243.781 E(ANGL)=334.880 | | E(IMPR)=77.302 E(VDW )=18.771 E(CDIH)=24.132 E(NOE )=14.800 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1571.723 E(kin)=784.232 temperature=978.051 | | Etotal =787.491 grad(E)=64.367 E(BOND)=265.425 E(ANGL)=366.076 | | E(IMPR)=83.311 E(VDW )=20.562 E(CDIH)=27.893 E(NOE )=24.224 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1579.952 E(kin)=785.758 temperature=979.954 | | Etotal =794.194 grad(E)=63.517 E(BOND)=280.647 E(ANGL)=353.266 | | E(IMPR)=79.939 E(VDW )=21.172 E(CDIH)=35.340 E(NOE )=23.831 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1606.140 E(kin)=769.699 temperature=959.926 | | Etotal =836.441 grad(E)=64.159 E(BOND)=246.287 E(ANGL)=400.979 | | E(IMPR)=98.983 E(VDW )=22.772 E(CDIH)=49.155 E(NOE )=18.265 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1626.911 E(kin)=820.784 temperature=1023.636 | | Etotal =806.127 grad(E)=66.051 E(BOND)=256.908 E(ANGL)=379.292 | | E(IMPR)=82.819 E(VDW )=21.028 E(CDIH)=44.611 E(NOE )=21.468 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1574.383 E(kin)=826.031 temperature=1030.181 | | Etotal =748.351 grad(E)=63.156 E(BOND)=268.894 E(ANGL)=321.341 | | E(IMPR)=81.781 E(VDW )=21.024 E(CDIH)=29.120 E(NOE )=26.192 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1581.708 E(kin)=805.649 temperature=1004.761 | | Etotal =776.059 grad(E)=62.699 E(BOND)=253.361 E(ANGL)=350.431 | | E(IMPR)=87.399 E(VDW )=22.187 E(CDIH)=39.731 E(NOE )=22.950 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1592.978 E(kin)=764.714 temperature=953.709 | | Etotal =828.264 grad(E)=65.803 E(BOND)=286.395 E(ANGL)=379.605 | | E(IMPR)=79.525 E(VDW )=23.211 E(CDIH)=44.996 E(NOE )=14.532 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1606.279 E(kin)=800.431 temperature=998.253 | | Etotal =805.848 grad(E)=62.786 E(BOND)=249.726 E(ANGL)=384.203 | | E(IMPR)=85.016 E(VDW )=24.015 E(CDIH)=47.186 E(NOE )=15.702 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1621.685 E(kin)=834.858 temperature=1041.189 | | Etotal =786.827 grad(E)=64.785 E(BOND)=252.974 E(ANGL)=375.418 | | E(IMPR)=70.066 E(VDW )=24.003 E(CDIH)=51.774 E(NOE )=12.592 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1594.902 E(kin)=826.425 temperature=1030.672 | | Etotal =768.477 grad(E)=63.154 E(BOND)=250.763 E(ANGL)=364.776 | | E(IMPR)=69.729 E(VDW )=21.426 E(CDIH)=53.611 E(NOE )=8.172 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1596.094 E(kin)=809.057 temperature=1009.011 | | Etotal =787.037 grad(E)=64.764 E(BOND)=268.707 E(ANGL)=368.674 | | E(IMPR)=75.623 E(VDW )=21.104 E(CDIH)=37.273 E(NOE )=15.655 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1583.387 E(kin)=777.712 temperature=969.919 | | Etotal =805.675 grad(E)=65.401 E(BOND)=265.003 E(ANGL)=389.704 | | E(IMPR)=75.639 E(VDW )=22.640 E(CDIH)=38.210 E(NOE )=14.479 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1586.873 E(kin)=749.007 temperature=934.121 | | Etotal =837.865 grad(E)=67.751 E(BOND)=305.034 E(ANGL)=371.627 | | E(IMPR)=76.402 E(VDW )=26.293 E(CDIH)=45.797 E(NOE )=12.712 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1615.068 E(kin)=804.104 temperature=1002.835 | | Etotal =810.964 grad(E)=65.171 E(BOND)=282.287 E(ANGL)=371.422 | | E(IMPR)=69.422 E(VDW )=29.623 E(CDIH)=44.751 E(NOE )=13.458 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1626.909 E(kin)=799.810 temperature=997.479 | | Etotal =827.099 grad(E)=65.694 E(BOND)=292.021 E(ANGL)=350.899 | | E(IMPR)=77.396 E(VDW )=29.930 E(CDIH)=53.691 E(NOE )=23.163 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1636.480 E(kin)=822.021 temperature=1025.179 | | Etotal =814.459 grad(E)=63.693 E(BOND)=292.304 E(ANGL)=340.457 | | E(IMPR)=75.621 E(VDW )=30.546 E(CDIH)=45.657 E(NOE )=29.873 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1623.592 E(kin)=773.817 temperature=965.062 | | Etotal =849.775 grad(E)=67.089 E(BOND)=298.818 E(ANGL)=407.629 | | E(IMPR)=54.615 E(VDW )=27.916 E(CDIH)=40.910 E(NOE )=19.886 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1622.881 E(kin)=817.766 temperature=1019.872 | | Etotal =805.116 grad(E)=65.860 E(BOND)=280.878 E(ANGL)=371.408 | | E(IMPR)=69.679 E(VDW )=23.874 E(CDIH)=37.686 E(NOE )=21.591 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1593.258 E(kin)=799.696 temperature=997.337 | | Etotal =793.562 grad(E)=64.300 E(BOND)=274.207 E(ANGL)=350.402 | | E(IMPR)=77.803 E(VDW )=19.808 E(CDIH)=50.767 E(NOE )=20.575 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1594.577 E(kin)=829.905 temperature=1035.012 | | Etotal =764.672 grad(E)=62.924 E(BOND)=205.248 E(ANGL)=391.075 | | E(IMPR)=88.301 E(VDW )=19.698 E(CDIH)=42.267 E(NOE )=18.083 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1613.302 E(kin)=780.298 temperature=973.145 | | Etotal =833.003 grad(E)=63.071 E(BOND)=256.209 E(ANGL)=387.477 | | E(IMPR)=102.894 E(VDW )=20.088 E(CDIH)=51.884 E(NOE )=14.451 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1609.373 E(kin)=804.115 temperature=1002.848 | | Etotal =805.258 grad(E)=61.637 E(BOND)=256.020 E(ANGL)=377.905 | | E(IMPR)=77.628 E(VDW )=17.975 E(CDIH)=50.571 E(NOE )=25.159 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1596.845 E(kin)=833.264 temperature=1039.200 | | Etotal =763.581 grad(E)=60.985 E(BOND)=247.089 E(ANGL)=374.181 | | E(IMPR)=66.872 E(VDW )=17.421 E(CDIH)=47.925 E(NOE )=10.094 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1595.521 E(kin)=792.380 temperature=988.213 | | Etotal =803.141 grad(E)=63.400 E(BOND)=280.874 E(ANGL)=359.210 | | E(IMPR)=89.285 E(VDW )=16.542 E(CDIH)=45.867 E(NOE )=11.363 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1606.899 E(kin)=860.050 temperature=1072.606 | | Etotal =746.849 grad(E)=61.483 E(BOND)=261.133 E(ANGL)=330.526 | | E(IMPR)=67.932 E(VDW )=16.212 E(CDIH)=39.317 E(NOE )=31.728 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1587.346 E(kin)=777.497 temperature=969.651 | | Etotal =809.850 grad(E)=64.087 E(BOND)=267.339 E(ANGL)=386.441 | | E(IMPR)=82.090 E(VDW )=18.812 E(CDIH)=29.828 E(NOE )=25.340 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1597.795 E(kin)=814.661 temperature=1016.000 | | Etotal =783.134 grad(E)=62.990 E(BOND)=268.255 E(ANGL)=358.577 | | E(IMPR)=85.628 E(VDW )=20.154 E(CDIH)=29.772 E(NOE )=20.749 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1620.603 E(kin)=818.150 temperature=1020.352 | | Etotal =802.453 grad(E)=63.354 E(BOND)=261.778 E(ANGL)=391.252 | | E(IMPR)=68.803 E(VDW )=20.109 E(CDIH)=34.808 E(NOE )=25.703 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1595.045 E(kin)=825.961 temperature=1030.093 | | Etotal =769.083 grad(E)=63.734 E(BOND)=262.868 E(ANGL)=355.264 | | E(IMPR)=77.062 E(VDW )=21.715 E(CDIH)=38.150 E(NOE )=14.025 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1592.490 E(kin)=787.583 temperature=982.230 | | Etotal =804.907 grad(E)=62.635 E(BOND)=263.637 E(ANGL)=365.623 | | E(IMPR)=90.541 E(VDW )=22.344 E(CDIH)=40.504 E(NOE )=22.259 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1595.862 E(kin)=843.911 temperature=1052.479 | | Etotal =751.951 grad(E)=61.831 E(BOND)=241.109 E(ANGL)=341.960 | | E(IMPR)=78.833 E(VDW )=21.837 E(CDIH)=33.124 E(NOE )=35.088 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1620.616 E(kin)=790.343 temperature=985.673 | | Etotal =830.273 grad(E)=62.691 E(BOND)=247.677 E(ANGL)=406.991 | | E(IMPR)=104.911 E(VDW )=23.037 E(CDIH)=28.731 E(NOE )=18.926 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1565.323 E(kin)=783.485 temperature=977.120 | | Etotal =781.837 grad(E)=60.849 E(BOND)=231.946 E(ANGL)=394.313 | | E(IMPR)=73.440 E(VDW )=23.526 E(CDIH)=34.718 E(NOE )=23.896 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1577.509 E(kin)=799.088 temperature=996.579 | | Etotal =778.421 grad(E)=61.541 E(BOND)=232.796 E(ANGL)=400.317 | | E(IMPR)=74.712 E(VDW )=23.733 E(CDIH)=29.577 E(NOE )=17.286 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1589.633 E(kin)=804.944 temperature=1003.882 | | Etotal =784.688 grad(E)=62.373 E(BOND)=221.504 E(ANGL)=407.999 | | E(IMPR)=79.926 E(VDW )=28.696 E(CDIH)=33.512 E(NOE )=13.051 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1594.772 E(kin)=817.299 temperature=1019.291 | | Etotal =777.473 grad(E)=61.619 E(BOND)=233.838 E(ANGL)=359.486 | | E(IMPR)=93.920 E(VDW )=28.651 E(CDIH)=38.229 E(NOE )=23.349 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1607.788 E(kin)=784.996 temperature=979.004 | | Etotal =822.791 grad(E)=64.432 E(BOND)=270.788 E(ANGL)=403.154 | | E(IMPR)=73.721 E(VDW )=30.979 E(CDIH)=32.662 E(NOE )=11.486 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1596.801 E(kin)=788.816 temperature=983.768 | | Etotal =807.985 grad(E)=63.092 E(BOND)=255.670 E(ANGL)=391.084 | | E(IMPR)=80.469 E(VDW )=31.169 E(CDIH)=35.463 E(NOE )=14.131 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1628.786 E(kin)=828.355 temperature=1033.078 | | Etotal =800.431 grad(E)=63.810 E(BOND)=277.291 E(ANGL)=386.192 | | E(IMPR)=54.123 E(VDW )=28.711 E(CDIH)=37.906 E(NOE )=16.207 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1619.690 E(kin)=794.234 temperature=990.524 | | Etotal =825.457 grad(E)=63.407 E(BOND)=270.777 E(ANGL)=389.127 | | E(IMPR)=70.160 E(VDW )=28.724 E(CDIH)=35.840 E(NOE )=30.829 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1638.055 E(kin)=789.349 temperature=984.432 | | Etotal =848.706 grad(E)=65.043 E(BOND)=266.126 E(ANGL)=419.869 | | E(IMPR)=76.677 E(VDW )=26.579 E(CDIH)=31.256 E(NOE )=28.199 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1620.586 E(kin)=783.686 temperature=977.370 | | Etotal =836.900 grad(E)=67.265 E(BOND)=257.291 E(ANGL)=398.392 | | E(IMPR)=101.106 E(VDW )=24.692 E(CDIH)=38.957 E(NOE )=16.463 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1590.167 E(kin)=768.205 temperature=958.063 | | Etotal =821.962 grad(E)=65.092 E(BOND)=277.839 E(ANGL)=372.367 | | E(IMPR)=98.362 E(VDW )=22.604 E(CDIH)=38.021 E(NOE )=12.769 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1615.501 E(kin)=839.602 temperature=1047.106 | | Etotal =775.898 grad(E)=61.367 E(BOND)=268.137 E(ANGL)=343.317 | | E(IMPR)=64.296 E(VDW )=21.505 E(CDIH)=45.243 E(NOE )=33.400 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1582.619 E(kin)=831.356 temperature=1036.821 | | Etotal =751.263 grad(E)=62.798 E(BOND)=252.666 E(ANGL)=356.727 | | E(IMPR)=73.163 E(VDW )=17.537 E(CDIH)=38.246 E(NOE )=12.923 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1601.717 E(kin)=845.826 temperature=1054.868 | | Etotal =755.890 grad(E)=63.808 E(BOND)=237.811 E(ANGL)=365.969 | | E(IMPR)=82.301 E(VDW )=16.062 E(CDIH)=34.040 E(NOE )=19.707 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1595.316 E(kin)=823.929 temperature=1027.559 | | Etotal =771.387 grad(E)=63.025 E(BOND)=256.484 E(ANGL)=346.525 | | E(IMPR)=79.650 E(VDW )=14.690 E(CDIH)=35.955 E(NOE )=38.082 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1593.494 E(kin)=784.936 temperature=978.929 | | Etotal =808.557 grad(E)=65.152 E(BOND)=261.243 E(ANGL)=410.675 | | E(IMPR)=75.166 E(VDW )=16.004 E(CDIH)=23.683 E(NOE )=21.785 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1563.939 E(kin)=833.062 temperature=1038.949 | | Etotal =730.877 grad(E)=62.638 E(BOND)=265.348 E(ANGL)=331.543 | | E(IMPR)=68.165 E(VDW )=15.758 E(CDIH)=21.687 E(NOE )=28.377 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1590.169 E(kin)=819.371 temperature=1021.874 | | Etotal =770.798 grad(E)=63.654 E(BOND)=238.233 E(ANGL)=369.258 | | E(IMPR)=84.864 E(VDW )=15.946 E(CDIH)=37.517 E(NOE )=24.980 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1568.574 E(kin)=794.083 temperature=990.336 | | Etotal =774.491 grad(E)=60.914 E(BOND)=231.703 E(ANGL)=384.927 | | E(IMPR)=84.220 E(VDW )=16.845 E(CDIH)=35.528 E(NOE )=21.269 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1575.230 E(kin)=803.918 temperature=1002.603 | | Etotal =771.312 grad(E)=64.387 E(BOND)=266.969 E(ANGL)=366.715 | | E(IMPR)=66.454 E(VDW )=14.614 E(CDIH)=32.906 E(NOE )=23.653 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1603.272 E(kin)=794.202 temperature=990.484 | | Etotal =809.070 grad(E)=65.537 E(BOND)=260.461 E(ANGL)=393.585 | | E(IMPR)=82.444 E(VDW )=16.169 E(CDIH)=35.247 E(NOE )=21.165 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1590.953 E(kin)=789.357 temperature=984.442 | | Etotal =801.597 grad(E)=61.738 E(BOND)=261.494 E(ANGL)=375.069 | | E(IMPR)=93.678 E(VDW )=18.766 E(CDIH)=34.387 E(NOE )=18.204 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1589.763 E(kin)=783.177 temperature=976.735 | | Etotal =806.586 grad(E)=65.507 E(BOND)=254.994 E(ANGL)=386.013 | | E(IMPR)=105.638 E(VDW )=17.100 E(CDIH)=31.162 E(NOE )=11.679 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1589.144 E(kin)=792.257 temperature=988.059 | | Etotal =796.887 grad(E)=64.549 E(BOND)=269.912 E(ANGL)=361.104 | | E(IMPR)=84.058 E(VDW )=18.039 E(CDIH)=37.168 E(NOE )=26.604 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1619.087 E(kin)=776.065 temperature=967.865 | | Etotal =843.022 grad(E)=67.140 E(BOND)=258.394 E(ANGL)=427.036 | | E(IMPR)=82.229 E(VDW )=18.750 E(CDIH)=30.338 E(NOE )=26.276 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1613.002 E(kin)=788.359 temperature=983.198 | | Etotal =824.642 grad(E)=63.971 E(BOND)=263.719 E(ANGL)=396.121 | | E(IMPR)=83.531 E(VDW )=17.192 E(CDIH)=30.293 E(NOE )=33.785 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1571.961 E(kin)=799.953 temperature=997.658 | | Etotal =772.008 grad(E)=66.660 E(BOND)=281.093 E(ANGL)=344.771 | | E(IMPR)=79.838 E(VDW )=17.868 E(CDIH)=32.003 E(NOE )=16.434 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1591.319 E(kin)=798.230 temperature=995.508 | | Etotal =793.089 grad(E)=63.532 E(BOND)=265.284 E(ANGL)=380.993 | | E(IMPR)=75.876 E(VDW )=17.245 E(CDIH)=38.992 E(NOE )=14.700 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1607.134 E(kin)=868.877 temperature=1083.615 | | Etotal =738.257 grad(E)=62.722 E(BOND)=261.920 E(ANGL)=337.738 | | E(IMPR)=72.282 E(VDW )=18.195 E(CDIH)=36.834 E(NOE )=11.287 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1577.547 E(kin)=820.510 temperature=1023.295 | | Etotal =757.037 grad(E)=63.035 E(BOND)=257.518 E(ANGL)=351.304 | | E(IMPR)=78.347 E(VDW )=18.076 E(CDIH)=39.267 E(NOE )=12.525 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1608.465 E(kin)=770.298 temperature=960.673 | | Etotal =838.167 grad(E)=65.425 E(BOND)=291.833 E(ANGL)=378.088 | | E(IMPR)=79.864 E(VDW )=18.208 E(CDIH)=44.029 E(NOE )=26.145 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1590.074 E(kin)=841.498 temperature=1049.470 | | Etotal =748.576 grad(E)=63.218 E(BOND)=253.759 E(ANGL)=347.650 | | E(IMPR)=72.409 E(VDW )=17.308 E(CDIH)=43.709 E(NOE )=13.743 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1594.349 E(kin)=811.348 temperature=1011.868 | | Etotal =783.001 grad(E)=63.590 E(BOND)=249.482 E(ANGL)=394.123 | | E(IMPR)=77.296 E(VDW )=15.546 E(CDIH)=38.042 E(NOE )=8.512 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1601.827 E(kin)=803.740 temperature=1002.380 | | Etotal =798.087 grad(E)=62.819 E(BOND)=271.756 E(ANGL)=368.489 | | E(IMPR)=87.569 E(VDW )=15.765 E(CDIH)=34.811 E(NOE )=19.696 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1589.181 E(kin)=837.099 temperature=1043.983 | | Etotal =752.082 grad(E)=67.164 E(BOND)=263.493 E(ANGL)=354.522 | | E(IMPR)=67.862 E(VDW )=16.959 E(CDIH)=32.656 E(NOE )=16.589 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1573.222 E(kin)=796.778 temperature=993.698 | | Etotal =776.444 grad(E)=62.746 E(BOND)=224.108 E(ANGL)=400.818 | | E(IMPR)=78.531 E(VDW )=18.358 E(CDIH)=31.155 E(NOE )=23.475 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1594.836 E(kin)=822.526 temperature=1025.809 | | Etotal =772.310 grad(E)=64.989 E(BOND)=250.955 E(ANGL)=375.585 | | E(IMPR)=60.991 E(VDW )=17.442 E(CDIH)=41.163 E(NOE )=26.174 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1550.151 E(kin)=836.099 temperature=1042.736 | | Etotal =714.052 grad(E)=58.882 E(BOND)=212.131 E(ANGL)=357.802 | | E(IMPR)=76.190 E(VDW )=15.074 E(CDIH)=36.211 E(NOE )=16.645 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1590.102 E(kin)=860.575 temperature=1073.262 | | Etotal =729.527 grad(E)=62.576 E(BOND)=231.132 E(ANGL)=373.176 | | E(IMPR)=66.506 E(VDW )=15.179 E(CDIH)=31.464 E(NOE )=12.071 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1597.639 E(kin)=782.634 temperature=976.058 | | Etotal =815.005 grad(E)=67.924 E(BOND)=301.248 E(ANGL)=364.428 | | E(IMPR)=77.047 E(VDW )=17.939 E(CDIH)=37.582 E(NOE )=16.761 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1637.160 E(kin)=771.083 temperature=961.652 | | Etotal =866.077 grad(E)=67.216 E(BOND)=276.052 E(ANGL)=413.580 | | E(IMPR)=88.471 E(VDW )=20.576 E(CDIH)=44.212 E(NOE )=23.185 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1593.164 E(kin)=833.476 temperature=1039.465 | | Etotal =759.689 grad(E)=64.813 E(BOND)=254.899 E(ANGL)=366.478 | | E(IMPR)=66.527 E(VDW )=19.153 E(CDIH)=36.076 E(NOE )=16.556 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1638.713 E(kin)=796.931 temperature=993.888 | | Etotal =841.782 grad(E)=67.067 E(BOND)=273.517 E(ANGL)=405.377 | | E(IMPR)=95.957 E(VDW )=18.677 E(CDIH)=34.208 E(NOE )=14.047 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1606.120 E(kin)=851.511 temperature=1061.957 | | Etotal =754.610 grad(E)=62.456 E(BOND)=245.134 E(ANGL)=364.785 | | E(IMPR)=82.896 E(VDW )=18.305 E(CDIH)=32.381 E(NOE )=11.108 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1580.647 E(kin)=782.921 temperature=976.416 | | Etotal =797.726 grad(E)=67.958 E(BOND)=298.718 E(ANGL)=352.928 | | E(IMPR)=80.073 E(VDW )=18.370 E(CDIH)=27.521 E(NOE )=20.116 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1585.898 E(kin)=786.814 temperature=981.270 | | Etotal =799.084 grad(E)=66.193 E(BOND)=255.026 E(ANGL)=400.968 | | E(IMPR)=80.691 E(VDW )=17.939 E(CDIH)=26.549 E(NOE )=17.912 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1568.743 E(kin)=817.846 temperature=1019.973 | | Etotal =750.897 grad(E)=64.847 E(BOND)=274.916 E(ANGL)=359.045 | | E(IMPR)=58.274 E(VDW )=16.982 E(CDIH)=28.526 E(NOE )=13.155 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1569.521 E(kin)=808.562 temperature=1008.394 | | Etotal =760.959 grad(E)=65.788 E(BOND)=261.155 E(ANGL)=369.611 | | E(IMPR)=72.779 E(VDW )=15.897 E(CDIH)=25.219 E(NOE )=16.298 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1554.644 E(kin)=824.394 temperature=1028.138 | | Etotal =730.250 grad(E)=62.354 E(BOND)=265.507 E(ANGL)=330.423 | | E(IMPR)=83.335 E(VDW )=15.080 E(CDIH)=22.894 E(NOE )=13.012 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1553.640 E(kin)=823.660 temperature=1027.224 | | Etotal =729.980 grad(E)=64.959 E(BOND)=243.638 E(ANGL)=367.381 | | E(IMPR)=65.020 E(VDW )=14.913 E(CDIH)=23.821 E(NOE )=15.208 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1562.658 E(kin)=831.078 temperature=1036.475 | | Etotal =731.579 grad(E)=62.335 E(BOND)=221.449 E(ANGL)=378.148 | | E(IMPR)=70.439 E(VDW )=14.232 E(CDIH)=31.603 E(NOE )=15.709 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1576.390 E(kin)=788.317 temperature=983.145 | | Etotal =788.074 grad(E)=63.326 E(BOND)=256.017 E(ANGL)=367.826 | | E(IMPR)=97.274 E(VDW )=14.917 E(CDIH)=31.302 E(NOE )=20.737 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1572.154 E(kin)=768.450 temperature=958.369 | | Etotal =803.704 grad(E)=65.250 E(BOND)=272.783 E(ANGL)=376.133 | | E(IMPR)=80.281 E(VDW )=17.608 E(CDIH)=35.339 E(NOE )=21.560 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1578.234 E(kin)=761.587 temperature=949.809 | | Etotal =816.647 grad(E)=65.293 E(BOND)=258.682 E(ANGL)=410.312 | | E(IMPR)=80.573 E(VDW )=20.017 E(CDIH)=33.469 E(NOE )=13.594 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1585.393 E(kin)=806.391 temperature=1005.686 | | Etotal =779.003 grad(E)=66.674 E(BOND)=248.172 E(ANGL)=379.964 | | E(IMPR)=79.289 E(VDW )=18.488 E(CDIH)=37.118 E(NOE )=15.972 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1597.447 E(kin)=779.699 temperature=972.397 | | Etotal =817.748 grad(E)=66.812 E(BOND)=275.811 E(ANGL)=388.335 | | E(IMPR)=83.392 E(VDW )=18.747 E(CDIH)=38.476 E(NOE )=12.988 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1598.146 E(kin)=799.981 temperature=997.693 | | Etotal =798.165 grad(E)=62.954 E(BOND)=276.289 E(ANGL)=378.269 | | E(IMPR)=71.667 E(VDW )=15.912 E(CDIH)=39.553 E(NOE )=16.475 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1596.951 E(kin)=796.886 temperature=993.832 | | Etotal =800.066 grad(E)=65.891 E(BOND)=259.997 E(ANGL)=382.335 | | E(IMPR)=94.175 E(VDW )=17.029 E(CDIH)=36.655 E(NOE )=9.874 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1601.222 E(kin)=829.678 temperature=1034.728 | | Etotal =771.545 grad(E)=63.936 E(BOND)=295.265 E(ANGL)=322.543 | | E(IMPR)=82.922 E(VDW )=16.053 E(CDIH)=37.987 E(NOE )=16.776 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1603.092 E(kin)=825.971 temperature=1030.105 | | Etotal =777.122 grad(E)=63.782 E(BOND)=241.851 E(ANGL)=364.458 | | E(IMPR)=94.555 E(VDW )=14.583 E(CDIH)=45.159 E(NOE )=16.516 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1571.077 E(kin)=803.258 temperature=1001.778 | | Etotal =767.820 grad(E)=63.591 E(BOND)=249.713 E(ANGL)=360.423 | | E(IMPR)=99.584 E(VDW )=13.450 E(CDIH)=31.406 E(NOE )=13.245 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1593.988 E(kin)=780.388 temperature=973.257 | | Etotal =813.600 grad(E)=65.479 E(BOND)=259.691 E(ANGL)=401.807 | | E(IMPR)=75.609 E(VDW )=14.100 E(CDIH)=35.389 E(NOE )=27.004 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1592.019 E(kin)=825.688 temperature=1029.752 | | Etotal =766.331 grad(E)=62.012 E(BOND)=259.677 E(ANGL)=356.682 | | E(IMPR)=75.516 E(VDW )=14.725 E(CDIH)=40.723 E(NOE )=19.008 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1585.498 E(kin)=806.387 temperature=1005.681 | | Etotal =779.111 grad(E)=61.245 E(BOND)=263.677 E(ANGL)=366.580 | | E(IMPR)=74.160 E(VDW )=15.341 E(CDIH)=38.209 E(NOE )=21.144 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1600.869 E(kin)=852.713 temperature=1063.457 | | Etotal =748.156 grad(E)=61.961 E(BOND)=257.766 E(ANGL)=310.701 | | E(IMPR)=98.332 E(VDW )=15.765 E(CDIH)=39.447 E(NOE )=26.144 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1561.412 E(kin)=772.771 temperature=963.757 | | Etotal =788.641 grad(E)=65.319 E(BOND)=273.888 E(ANGL)=373.963 | | E(IMPR)=76.256 E(VDW )=15.134 E(CDIH)=30.506 E(NOE )=18.894 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1577.771 E(kin)=811.367 temperature=1011.892 | | Etotal =766.404 grad(E)=63.520 E(BOND)=258.036 E(ANGL)=377.813 | | E(IMPR)=71.014 E(VDW )=13.823 E(CDIH)=26.622 E(NOE )=19.097 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1584.985 E(kin)=846.997 temperature=1056.328 | | Etotal =737.988 grad(E)=63.482 E(BOND)=271.551 E(ANGL)=335.827 | | E(IMPR)=77.379 E(VDW )=13.146 E(CDIH)=23.292 E(NOE )=16.793 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1580.081 E(kin)=750.677 temperature=936.202 | | Etotal =829.404 grad(E)=68.775 E(BOND)=304.641 E(ANGL)=375.685 | | E(IMPR)=80.708 E(VDW )=13.432 E(CDIH)=20.776 E(NOE )=34.161 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1568.867 E(kin)=829.842 temperature=1034.933 | | Etotal =739.025 grad(E)=64.255 E(BOND)=254.876 E(ANGL)=355.889 | | E(IMPR)=64.391 E(VDW )=14.591 E(CDIH)=27.333 E(NOE )=21.944 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1580.731 E(kin)=759.505 temperature=947.212 | | Etotal =821.226 grad(E)=67.939 E(BOND)=298.913 E(ANGL)=389.765 | | E(IMPR)=69.353 E(VDW )=14.396 E(CDIH)=26.580 E(NOE )=22.219 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1616.259 E(kin)=788.944 temperature=983.927 | | Etotal =827.315 grad(E)=68.257 E(BOND)=303.980 E(ANGL)=380.349 | | E(IMPR)=88.507 E(VDW )=14.821 E(CDIH)=19.903 E(NOE )=19.756 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1603.856 E(kin)=803.095 temperature=1001.576 | | Etotal =800.761 grad(E)=64.851 E(BOND)=289.184 E(ANGL)=375.018 | | E(IMPR)=62.158 E(VDW )=15.713 E(CDIH)=21.831 E(NOE )=36.857 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1615.544 E(kin)=826.050 temperature=1030.204 | | Etotal =789.494 grad(E)=66.371 E(BOND)=267.383 E(ANGL)=373.480 | | E(IMPR)=79.083 E(VDW )=17.576 E(CDIH)=24.993 E(NOE )=26.980 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1587.594 E(kin)=849.802 temperature=1059.826 | | Etotal =737.793 grad(E)=63.630 E(BOND)=234.161 E(ANGL)=369.943 | | E(IMPR)=72.266 E(VDW )=19.476 E(CDIH)=30.191 E(NOE )=11.757 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1594.492 E(kin)=790.819 temperature=986.265 | | Etotal =803.674 grad(E)=66.559 E(BOND)=281.205 E(ANGL)=376.429 | | E(IMPR)=76.537 E(VDW )=21.119 E(CDIH)=29.877 E(NOE )=18.507 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1594.792 E(kin)=758.308 temperature=945.720 | | Etotal =836.484 grad(E)=66.484 E(BOND)=256.686 E(ANGL)=431.821 | | E(IMPR)=77.214 E(VDW )=20.533 E(CDIH)=32.591 E(NOE )=17.639 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1595.437 E(kin)=790.357 temperature=985.690 | | Etotal =805.080 grad(E)=66.862 E(BOND)=230.574 E(ANGL)=413.028 | | E(IMPR)=90.433 E(VDW )=20.600 E(CDIH)=27.740 E(NOE )=22.704 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1564.554 E(kin)=818.652 temperature=1020.978 | | Etotal =745.902 grad(E)=64.938 E(BOND)=275.102 E(ANGL)=352.966 | | E(IMPR)=60.995 E(VDW )=19.023 E(CDIH)=28.911 E(NOE )=8.906 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1580.130 E(kin)=784.295 temperature=978.129 | | Etotal =795.835 grad(E)=64.865 E(BOND)=254.368 E(ANGL)=412.002 | | E(IMPR)=72.146 E(VDW )=17.097 E(CDIH)=31.135 E(NOE )=9.087 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1572.604 E(kin)=814.537 temperature=1015.845 | | Etotal =758.067 grad(E)=64.736 E(BOND)=261.843 E(ANGL)=369.470 | | E(IMPR)=67.462 E(VDW )=16.213 E(CDIH)=33.071 E(NOE )=10.008 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1556.498 E(kin)=732.830 temperature=913.944 | | Etotal =823.668 grad(E)=67.825 E(BOND)=315.052 E(ANGL)=361.574 | | E(IMPR)=80.007 E(VDW )=15.900 E(CDIH)=26.814 E(NOE )=24.321 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1576.308 E(kin)=832.974 temperature=1038.839 | | Etotal =743.334 grad(E)=65.815 E(BOND)=281.514 E(ANGL)=343.688 | | E(IMPR)=53.969 E(VDW )=15.711 E(CDIH)=30.482 E(NOE )=17.970 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1584.032 E(kin)=814.936 temperature=1016.343 | | Etotal =769.096 grad(E)=64.497 E(BOND)=271.172 E(ANGL)=350.489 | | E(IMPR)=70.335 E(VDW )=16.225 E(CDIH)=35.954 E(NOE )=24.921 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1595.190 E(kin)=773.423 temperature=964.570 | | Etotal =821.768 grad(E)=65.695 E(BOND)=277.675 E(ANGL)=394.452 | | E(IMPR)=71.379 E(VDW )=16.288 E(CDIH)=38.705 E(NOE )=23.270 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1598.807 E(kin)=823.769 temperature=1027.360 | | Etotal =775.038 grad(E)=65.189 E(BOND)=256.856 E(ANGL)=363.308 | | E(IMPR)=70.442 E(VDW )=16.093 E(CDIH)=33.746 E(NOE )=34.594 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1603.150 E(kin)=803.638 temperature=1002.253 | | Etotal =799.512 grad(E)=64.595 E(BOND)=267.677 E(ANGL)=394.818 | | E(IMPR)=66.703 E(VDW )=14.242 E(CDIH)=32.367 E(NOE )=23.706 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1565.162 E(kin)=801.430 temperature=999.500 | | Etotal =763.732 grad(E)=64.680 E(BOND)=256.940 E(ANGL)=371.087 | | E(IMPR)=61.999 E(VDW )=13.912 E(CDIH)=33.748 E(NOE )=26.045 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1575.454 E(kin)=773.550 temperature=964.729 | | Etotal =801.904 grad(E)=67.762 E(BOND)=265.758 E(ANGL)=395.932 | | E(IMPR)=65.630 E(VDW )=12.766 E(CDIH)=34.866 E(NOE )=26.952 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1604.952 E(kin)=806.806 temperature=1006.204 | | Etotal =798.146 grad(E)=66.827 E(BOND)=285.596 E(ANGL)=365.917 | | E(IMPR)=75.943 E(VDW )=14.176 E(CDIH)=35.489 E(NOE )=21.025 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1578.201 E(kin)=806.740 temperature=1006.122 | | Etotal =771.461 grad(E)=65.413 E(BOND)=281.799 E(ANGL)=358.576 | | E(IMPR)=70.290 E(VDW )=13.495 E(CDIH)=31.162 E(NOE )=16.139 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1579.189 E(kin)=814.299 temperature=1015.549 | | Etotal =764.889 grad(E)=64.359 E(BOND)=250.166 E(ANGL)=372.289 | | E(IMPR)=83.079 E(VDW )=13.323 E(CDIH)=32.493 E(NOE )=13.540 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1568.144 E(kin)=775.837 temperature=967.581 | | Etotal =792.306 grad(E)=64.744 E(BOND)=265.766 E(ANGL)=389.755 | | E(IMPR)=66.653 E(VDW )=13.011 E(CDIH)=35.011 E(NOE )=22.110 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1589.542 E(kin)=829.810 temperature=1034.893 | | Etotal =759.732 grad(E)=65.077 E(BOND)=232.860 E(ANGL)=386.202 | | E(IMPR)=61.760 E(VDW )=15.688 E(CDIH)=31.544 E(NOE )=31.679 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1582.351 E(kin)=813.650 temperature=1014.740 | | Etotal =768.701 grad(E)=66.734 E(BOND)=282.249 E(ANGL)=360.256 | | E(IMPR)=55.688 E(VDW )=15.484 E(CDIH)=27.275 E(NOE )=27.749 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1586.068 E(kin)=816.057 temperature=1017.741 | | Etotal =770.011 grad(E)=66.710 E(BOND)=259.148 E(ANGL)=381.860 | | E(IMPR)=65.589 E(VDW )=17.409 E(CDIH)=24.908 E(NOE )=21.097 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1575.300 E(kin)=816.246 temperature=1017.977 | | Etotal =759.054 grad(E)=64.741 E(BOND)=254.190 E(ANGL)=369.679 | | E(IMPR)=69.623 E(VDW )=17.472 E(CDIH)=32.032 E(NOE )=16.059 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1602.118 E(kin)=802.154 temperature=1000.402 | | Etotal =799.964 grad(E)=66.545 E(BOND)=294.732 E(ANGL)=331.231 | | E(IMPR)=90.846 E(VDW )=16.489 E(CDIH)=30.002 E(NOE )=36.664 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2857.153 E(kin)=797.624 temperature=994.752 | | Etotal =2059.529 grad(E)=151.042 E(BOND)=291.334 E(ANGL)=934.081 | | E(IMPR)=768.576 E(VDW )=16.447 E(CDIH)=29.057 E(NOE )=20.035 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1813.286 E(kin)=814.576 temperature=1015.894 | | Etotal =998.710 grad(E)=105.522 E(BOND)=319.048 E(ANGL)=421.304 | | E(IMPR)=182.427 E(VDW )=17.614 E(CDIH)=31.670 E(NOE )=26.647 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1705.607 E(kin)=852.915 temperature=1063.708 | | Etotal =852.692 grad(E)=93.256 E(BOND)=269.489 E(ANGL)=396.713 | | E(IMPR)=114.016 E(VDW )=17.021 E(CDIH)=25.157 E(NOE )=30.296 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1701.270 E(kin)=804.206 temperature=1002.961 | | Etotal =897.064 grad(E)=95.086 E(BOND)=280.241 E(ANGL)=401.651 | | E(IMPR)=134.483 E(VDW )=17.431 E(CDIH)=27.235 E(NOE )=36.023 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1707.978 E(kin)=828.946 temperature=1033.815 | | Etotal =879.033 grad(E)=100.569 E(BOND)=267.899 E(ANGL)=396.350 | | E(IMPR)=156.951 E(VDW )=17.287 E(CDIH)=23.829 E(NOE )=16.717 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1675.968 E(kin)=826.458 temperature=1030.713 | | Etotal =849.510 grad(E)=95.448 E(BOND)=281.036 E(ANGL)=390.146 | | E(IMPR)=116.146 E(VDW )=16.319 E(CDIH)=33.534 E(NOE )=12.328 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1717.641 E(kin)=793.710 temperature=989.871 | | Etotal =923.931 grad(E)=100.609 E(BOND)=292.698 E(ANGL)=429.153 | | E(IMPR)=128.006 E(VDW )=17.326 E(CDIH)=35.462 E(NOE )=21.285 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1712.780 E(kin)=786.605 temperature=981.010 | | Etotal =926.175 grad(E)=96.448 E(BOND)=291.960 E(ANGL)=416.311 | | E(IMPR)=145.267 E(VDW )=16.265 E(CDIH)=29.843 E(NOE )=26.529 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1697.951 E(kin)=765.630 temperature=954.852 | | Etotal =932.320 grad(E)=97.993 E(BOND)=291.234 E(ANGL)=432.618 | | E(IMPR)=137.523 E(VDW )=16.807 E(CDIH)=36.633 E(NOE )=17.506 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1728.274 E(kin)=810.581 temperature=1010.912 | | Etotal =917.693 grad(E)=102.719 E(BOND)=293.841 E(ANGL)=431.819 | | E(IMPR)=117.301 E(VDW )=16.318 E(CDIH)=39.546 E(NOE )=18.867 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1705.933 E(kin)=836.185 temperature=1042.844 | | Etotal =869.748 grad(E)=95.213 E(BOND)=273.209 E(ANGL)=381.414 | | E(IMPR)=139.907 E(VDW )=15.178 E(CDIH)=43.794 E(NOE )=16.246 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1727.558 E(kin)=775.757 temperature=967.481 | | Etotal =951.801 grad(E)=101.988 E(BOND)=290.490 E(ANGL)=444.699 | | E(IMPR)=141.514 E(VDW )=14.567 E(CDIH)=51.164 E(NOE )=9.367 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1748.033 E(kin)=796.716 temperature=993.620 | | Etotal =951.317 grad(E)=103.560 E(BOND)=297.974 E(ANGL)=435.586 | | E(IMPR)=144.678 E(VDW )=15.351 E(CDIH)=44.305 E(NOE )=13.425 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1713.992 E(kin)=789.787 temperature=984.979 | | Etotal =924.205 grad(E)=98.547 E(BOND)=301.277 E(ANGL)=414.275 | | E(IMPR)=125.571 E(VDW )=17.235 E(CDIH)=49.036 E(NOE )=16.811 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1700.247 E(kin)=830.356 temperature=1035.574 | | Etotal =869.891 grad(E)=95.115 E(BOND)=274.275 E(ANGL)=398.398 | | E(IMPR)=126.219 E(VDW )=16.367 E(CDIH)=39.925 E(NOE )=14.708 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1692.102 E(kin)=787.229 temperature=981.789 | | Etotal =904.872 grad(E)=94.829 E(BOND)=279.617 E(ANGL)=410.904 | | E(IMPR)=136.987 E(VDW )=17.389 E(CDIH)=31.416 E(NOE )=28.560 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1719.558 E(kin)=790.234 temperature=985.536 | | Etotal =929.324 grad(E)=98.598 E(BOND)=305.894 E(ANGL)=429.212 | | E(IMPR)=118.497 E(VDW )=18.678 E(CDIH)=32.105 E(NOE )=24.937 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1703.658 E(kin)=803.832 temperature=1002.495 | | Etotal =899.826 grad(E)=100.570 E(BOND)=306.663 E(ANGL)=412.838 | | E(IMPR)=119.098 E(VDW )=18.425 E(CDIH)=29.675 E(NOE )=13.126 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1707.409 E(kin)=836.705 temperature=1043.492 | | Etotal =870.704 grad(E)=98.586 E(BOND)=285.747 E(ANGL)=396.361 | | E(IMPR)=131.309 E(VDW )=18.086 E(CDIH)=23.458 E(NOE )=15.743 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1680.323 E(kin)=809.591 temperature=1009.677 | | Etotal =870.732 grad(E)=98.468 E(BOND)=267.336 E(ANGL)=413.796 | | E(IMPR)=124.298 E(VDW )=16.231 E(CDIH)=28.310 E(NOE )=20.761 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1703.734 E(kin)=819.547 temperature=1022.094 | | Etotal =884.187 grad(E)=98.275 E(BOND)=284.424 E(ANGL)=409.070 | | E(IMPR)=126.688 E(VDW )=14.411 E(CDIH)=27.249 E(NOE )=22.345 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1708.676 E(kin)=815.326 temperature=1016.829 | | Etotal =893.350 grad(E)=96.046 E(BOND)=287.202 E(ANGL)=425.142 | | E(IMPR)=107.258 E(VDW )=13.800 E(CDIH)=23.686 E(NOE )=36.262 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1715.764 E(kin)=820.899 temperature=1023.779 | | Etotal =894.865 grad(E)=99.567 E(BOND)=256.285 E(ANGL)=416.015 | | E(IMPR)=146.254 E(VDW )=13.334 E(CDIH)=23.917 E(NOE )=39.060 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1714.890 E(kin)=819.836 temperature=1022.454 | | Etotal =895.055 grad(E)=100.541 E(BOND)=246.870 E(ANGL)=428.828 | | E(IMPR)=139.725 E(VDW )=13.538 E(CDIH)=27.072 E(NOE )=39.021 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1703.284 E(kin)=826.067 temperature=1030.225 | | Etotal =877.217 grad(E)=95.796 E(BOND)=280.677 E(ANGL)=418.493 | | E(IMPR)=114.013 E(VDW )=16.017 E(CDIH)=24.629 E(NOE )=23.388 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1729.307 E(kin)=795.512 temperature=992.119 | | Etotal =933.795 grad(E)=103.237 E(BOND)=336.474 E(ANGL)=406.464 | | E(IMPR)=117.766 E(VDW )=16.635 E(CDIH)=23.499 E(NOE )=32.957 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1698.798 E(kin)=812.774 temperature=1013.647 | | Etotal =886.024 grad(E)=99.041 E(BOND)=305.075 E(ANGL)=415.741 | | E(IMPR)=101.195 E(VDW )=17.764 E(CDIH)=24.201 E(NOE )=22.048 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1706.160 E(kin)=816.955 temperature=1018.862 | | Etotal =889.205 grad(E)=93.693 E(BOND)=332.126 E(ANGL)=390.772 | | E(IMPR)=96.025 E(VDW )=18.938 E(CDIH)=31.040 E(NOE )=20.305 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1695.586 E(kin)=796.913 temperature=993.866 | | Etotal =898.673 grad(E)=95.026 E(BOND)=273.545 E(ANGL)=450.926 | | E(IMPR)=118.763 E(VDW )=19.619 E(CDIH)=25.946 E(NOE )=9.873 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1701.976 E(kin)=790.900 temperature=986.367 | | Etotal =911.076 grad(E)=97.534 E(BOND)=315.828 E(ANGL)=428.600 | | E(IMPR)=94.183 E(VDW )=19.922 E(CDIH)=34.237 E(NOE )=18.306 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1703.685 E(kin)=835.439 temperature=1041.913 | | Etotal =868.246 grad(E)=95.274 E(BOND)=309.764 E(ANGL)=381.670 | | E(IMPR)=109.438 E(VDW )=19.537 E(CDIH)=36.829 E(NOE )=11.008 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1708.580 E(kin)=770.774 temperature=961.266 | | Etotal =937.806 grad(E)=103.568 E(BOND)=309.748 E(ANGL)=415.129 | | E(IMPR)=138.508 E(VDW )=20.080 E(CDIH)=39.635 E(NOE )=14.706 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1745.542 E(kin)=839.253 temperature=1046.670 | | Etotal =906.288 grad(E)=98.863 E(BOND)=299.779 E(ANGL)=424.355 | | E(IMPR)=101.247 E(VDW )=19.692 E(CDIH)=46.800 E(NOE )=14.416 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1711.108 E(kin)=796.011 temperature=992.741 | | Etotal =915.097 grad(E)=94.308 E(BOND)=300.257 E(ANGL)=438.267 | | E(IMPR)=97.228 E(VDW )=18.625 E(CDIH)=43.123 E(NOE )=17.597 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1720.633 E(kin)=808.102 temperature=1007.820 | | Etotal =912.531 grad(E)=97.784 E(BOND)=320.536 E(ANGL)=399.241 | | E(IMPR)=110.105 E(VDW )=19.952 E(CDIH)=47.029 E(NOE )=15.668 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1718.547 E(kin)=812.034 temperature=1012.724 | | Etotal =906.513 grad(E)=97.534 E(BOND)=254.078 E(ANGL)=468.868 | | E(IMPR)=109.656 E(VDW )=18.791 E(CDIH)=39.650 E(NOE )=15.470 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1703.511 E(kin)=788.123 temperature=982.904 | | Etotal =915.388 grad(E)=97.387 E(BOND)=298.343 E(ANGL)=425.388 | | E(IMPR)=115.104 E(VDW )=20.491 E(CDIH)=34.636 E(NOE )=21.426 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1696.820 E(kin)=832.490 temperature=1038.236 | | Etotal =864.330 grad(E)=95.892 E(BOND)=274.030 E(ANGL)=399.135 | | E(IMPR)=119.301 E(VDW )=19.773 E(CDIH)=32.187 E(NOE )=19.904 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1699.340 E(kin)=799.125 temperature=996.624 | | Etotal =900.215 grad(E)=101.225 E(BOND)=297.327 E(ANGL)=428.405 | | E(IMPR)=109.232 E(VDW )=18.273 E(CDIH)=27.499 E(NOE )=19.479 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1707.814 E(kin)=774.369 temperature=965.750 | | Etotal =933.445 grad(E)=105.131 E(BOND)=289.802 E(ANGL)=466.205 | | E(IMPR)=119.610 E(VDW )=18.244 E(CDIH)=28.604 E(NOE )=10.981 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1710.159 E(kin)=828.489 temperature=1033.245 | | Etotal =881.670 grad(E)=100.743 E(BOND)=267.826 E(ANGL)=432.163 | | E(IMPR)=108.406 E(VDW )=18.903 E(CDIH)=39.518 E(NOE )=14.853 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1716.687 E(kin)=818.105 temperature=1020.295 | | Etotal =898.582 grad(E)=100.004 E(BOND)=269.019 E(ANGL)=417.859 | | E(IMPR)=140.363 E(VDW )=19.648 E(CDIH)=35.754 E(NOE )=15.940 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1709.551 E(kin)=761.272 temperature=949.416 | | Etotal =948.279 grad(E)=100.393 E(BOND)=303.130 E(ANGL)=445.577 | | E(IMPR)=131.427 E(VDW )=21.474 E(CDIH)=29.850 E(NOE )=16.821 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1714.456 E(kin)=826.839 temperature=1031.188 | | Etotal =887.617 grad(E)=102.554 E(BOND)=314.289 E(ANGL)=401.808 | | E(IMPR)=104.818 E(VDW )=20.367 E(CDIH)=27.468 E(NOE )=18.866 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1720.777 E(kin)=724.890 temperature=904.042 | | Etotal =995.888 grad(E)=109.731 E(BOND)=308.340 E(ANGL)=481.456 | | E(IMPR)=132.644 E(VDW )=18.901 E(CDIH)=28.896 E(NOE )=25.650 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1678.355 E(kin)=768.961 temperature=959.005 | | Etotal =909.394 grad(E)=97.848 E(BOND)=294.260 E(ANGL)=416.745 | | E(IMPR)=129.611 E(VDW )=17.408 E(CDIH)=28.612 E(NOE )=22.759 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1709.339 E(kin)=792.929 temperature=988.898 | | Etotal =916.410 grad(E)=103.685 E(BOND)=308.585 E(ANGL)=414.595 | | E(IMPR)=132.189 E(VDW )=16.280 E(CDIH)=27.112 E(NOE )=17.649 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1706.959 E(kin)=784.326 temperature=978.168 | | Etotal =922.633 grad(E)=101.410 E(BOND)=303.214 E(ANGL)=442.633 | | E(IMPR)=110.231 E(VDW )=15.359 E(CDIH)=30.740 E(NOE )=20.455 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1701.856 E(kin)=793.206 temperature=989.243 | | Etotal =908.650 grad(E)=103.720 E(BOND)=303.810 E(ANGL)=429.235 | | E(IMPR)=115.161 E(VDW )=14.679 E(CDIH)=29.903 E(NOE )=15.860 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1697.164 E(kin)=814.076 temperature=1015.271 | | Etotal =883.088 grad(E)=99.917 E(BOND)=302.312 E(ANGL)=405.767 | | E(IMPR)=114.889 E(VDW )=14.482 E(CDIH)=29.954 E(NOE )=15.684 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1680.020 E(kin)=811.494 temperature=1012.050 | | Etotal =868.527 grad(E)=99.223 E(BOND)=305.962 E(ANGL)=398.223 | | E(IMPR)=102.113 E(VDW )=14.759 E(CDIH)=32.020 E(NOE )=15.449 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1686.362 E(kin)=816.516 temperature=1018.314 | | Etotal =869.846 grad(E)=97.156 E(BOND)=289.455 E(ANGL)=419.216 | | E(IMPR)=107.776 E(VDW )=13.875 E(CDIH)=24.736 E(NOE )=14.788 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1695.998 E(kin)=815.028 temperature=1016.457 | | Etotal =880.970 grad(E)=99.893 E(BOND)=280.001 E(ANGL)=449.106 | | E(IMPR)=81.372 E(VDW )=14.325 E(CDIH)=22.934 E(NOE )=33.232 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1709.403 E(kin)=785.419 temperature=979.532 | | Etotal =923.984 grad(E)=100.315 E(BOND)=336.835 E(ANGL)=406.181 | | E(IMPR)=111.338 E(VDW )=14.737 E(CDIH)=29.062 E(NOE )=25.831 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1711.330 E(kin)=783.709 temperature=977.398 | | Etotal =927.622 grad(E)=104.711 E(BOND)=313.750 E(ANGL)=439.316 | | E(IMPR)=116.033 E(VDW )=14.027 E(CDIH)=29.407 E(NOE )=15.089 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1683.992 E(kin)=779.234 temperature=971.818 | | Etotal =904.758 grad(E)=98.947 E(BOND)=280.527 E(ANGL)=441.737 | | E(IMPR)=121.827 E(VDW )=15.865 E(CDIH)=26.142 E(NOE )=18.660 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1718.628 E(kin)=773.038 temperature=964.091 | | Etotal =945.590 grad(E)=103.411 E(BOND)=302.907 E(ANGL)=449.817 | | E(IMPR)=130.898 E(VDW )=17.797 E(CDIH)=26.389 E(NOE )=17.782 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1709.996 E(kin)=805.092 temperature=1004.066 | | Etotal =904.905 grad(E)=96.090 E(BOND)=338.622 E(ANGL)=380.857 | | E(IMPR)=120.601 E(VDW )=19.301 E(CDIH)=30.804 E(NOE )=14.720 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1693.340 E(kin)=798.818 temperature=996.242 | | Etotal =894.522 grad(E)=95.722 E(BOND)=293.341 E(ANGL)=430.196 | | E(IMPR)=109.350 E(VDW )=18.544 E(CDIH)=28.423 E(NOE )=14.667 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1693.589 E(kin)=803.126 temperature=1001.614 | | Etotal =890.463 grad(E)=95.294 E(BOND)=299.764 E(ANGL)=410.557 | | E(IMPR)=115.852 E(VDW )=20.415 E(CDIH)=27.729 E(NOE )=16.146 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1689.933 E(kin)=784.245 temperature=978.068 | | Etotal =905.687 grad(E)=95.629 E(BOND)=322.916 E(ANGL)=409.924 | | E(IMPR)=114.871 E(VDW )=19.209 E(CDIH)=27.868 E(NOE )=10.900 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1708.485 E(kin)=781.366 temperature=974.477 | | Etotal =927.118 grad(E)=99.257 E(BOND)=293.114 E(ANGL)=458.486 | | E(IMPR)=96.771 E(VDW )=18.603 E(CDIH)=32.925 E(NOE )=27.219 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1716.723 E(kin)=786.341 temperature=980.682 | | Etotal =930.381 grad(E)=100.875 E(BOND)=279.251 E(ANGL)=477.179 | | E(IMPR)=105.127 E(VDW )=16.898 E(CDIH)=27.973 E(NOE )=23.953 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1700.305 E(kin)=739.504 temperature=922.269 | | Etotal =960.801 grad(E)=105.170 E(BOND)=298.402 E(ANGL)=487.984 | | E(IMPR)=108.612 E(VDW )=16.483 E(CDIH)=33.842 E(NOE )=15.478 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1703.273 E(kin)=858.891 temperature=1071.161 | | Etotal =844.382 grad(E)=97.197 E(BOND)=275.499 E(ANGL)=414.019 | | E(IMPR)=93.828 E(VDW )=16.457 E(CDIH)=33.938 E(NOE )=10.640 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1702.845 E(kin)=796.658 temperature=993.548 | | Etotal =906.187 grad(E)=99.502 E(BOND)=314.513 E(ANGL)=412.633 | | E(IMPR)=111.334 E(VDW )=16.449 E(CDIH)=30.588 E(NOE )=20.670 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1693.158 E(kin)=801.168 temperature=999.172 | | Etotal =891.990 grad(E)=98.525 E(BOND)=321.470 E(ANGL)=381.016 | | E(IMPR)=134.082 E(VDW )=17.801 E(CDIH)=26.348 E(NOE )=11.273 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1706.952 E(kin)=747.888 temperature=932.725 | | Etotal =959.064 grad(E)=102.568 E(BOND)=284.875 E(ANGL)=457.888 | | E(IMPR)=144.974 E(VDW )=17.179 E(CDIH)=37.967 E(NOE )=16.181 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1725.341 E(kin)=774.392 temperature=965.779 | | Etotal =950.948 grad(E)=103.028 E(BOND)=325.472 E(ANGL)=423.228 | | E(IMPR)=124.512 E(VDW )=17.346 E(CDIH)=32.903 E(NOE )=27.487 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1733.677 E(kin)=752.275 temperature=938.196 | | Etotal =981.402 grad(E)=106.672 E(BOND)=342.030 E(ANGL)=471.099 | | E(IMPR)=99.463 E(VDW )=17.380 E(CDIH)=26.616 E(NOE )=24.815 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1723.757 E(kin)=746.936 temperature=931.537 | | Etotal =976.821 grad(E)=105.410 E(BOND)=370.807 E(ANGL)=417.706 | | E(IMPR)=125.123 E(VDW )=16.396 E(CDIH)=27.302 E(NOE )=19.487 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1702.817 E(kin)=754.399 temperature=940.845 | | Etotal =948.418 grad(E)=102.556 E(BOND)=316.824 E(ANGL)=469.852 | | E(IMPR)=100.496 E(VDW )=16.565 E(CDIH)=27.868 E(NOE )=16.813 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1718.507 E(kin)=788.501 temperature=983.374 | | Etotal =930.007 grad(E)=102.486 E(BOND)=357.391 E(ANGL)=378.597 | | E(IMPR)=119.774 E(VDW )=16.697 E(CDIH)=34.646 E(NOE )=22.901 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1712.051 E(kin)=759.006 temperature=946.590 | | Etotal =953.045 grad(E)=101.261 E(BOND)=314.917 E(ANGL)=458.642 | | E(IMPR)=114.584 E(VDW )=16.860 E(CDIH)=28.471 E(NOE )=19.571 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1684.729 E(kin)=797.655 temperature=994.791 | | Etotal =887.074 grad(E)=95.578 E(BOND)=273.623 E(ANGL)=469.117 | | E(IMPR)=91.396 E(VDW )=16.654 E(CDIH)=25.725 E(NOE )=10.559 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1700.612 E(kin)=822.326 temperature=1025.559 | | Etotal =878.286 grad(E)=98.880 E(BOND)=315.381 E(ANGL)=389.511 | | E(IMPR)=119.305 E(VDW )=17.231 E(CDIH)=24.943 E(NOE )=11.915 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1697.507 E(kin)=774.299 temperature=965.663 | | Etotal =923.208 grad(E)=102.882 E(BOND)=338.511 E(ANGL)=409.595 | | E(IMPR)=110.934 E(VDW )=18.314 E(CDIH)=26.330 E(NOE )=19.523 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1729.495 E(kin)=808.230 temperature=1007.979 | | Etotal =921.265 grad(E)=99.756 E(BOND)=318.973 E(ANGL)=423.325 | | E(IMPR)=102.186 E(VDW )=17.519 E(CDIH)=39.107 E(NOE )=20.156 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1723.017 E(kin)=801.855 temperature=1000.029 | | Etotal =921.162 grad(E)=102.278 E(BOND)=315.073 E(ANGL)=408.056 | | E(IMPR)=120.936 E(VDW )=16.526 E(CDIH)=33.063 E(NOE )=27.508 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1704.542 E(kin)=801.984 temperature=1000.190 | | Etotal =902.558 grad(E)=101.026 E(BOND)=300.119 E(ANGL)=431.363 | | E(IMPR)=105.473 E(VDW )=16.306 E(CDIH)=30.527 E(NOE )=18.770 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1720.845 E(kin)=841.636 temperature=1049.642 | | Etotal =879.209 grad(E)=97.877 E(BOND)=310.973 E(ANGL)=412.625 | | E(IMPR)=99.124 E(VDW )=16.434 E(CDIH)=28.267 E(NOE )=11.787 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1706.470 E(kin)=779.888 temperature=972.633 | | Etotal =926.582 grad(E)=103.897 E(BOND)=357.398 E(ANGL)=387.549 | | E(IMPR)=119.907 E(VDW )=15.818 E(CDIH)=26.365 E(NOE )=19.546 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1724.541 E(kin)=813.565 temperature=1014.633 | | Etotal =910.976 grad(E)=102.986 E(BOND)=284.896 E(ANGL)=429.299 | | E(IMPR)=130.971 E(VDW )=16.020 E(CDIH)=29.275 E(NOE )=20.516 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1704.971 E(kin)=806.659 temperature=1006.021 | | Etotal =898.312 grad(E)=97.902 E(BOND)=305.897 E(ANGL)=434.917 | | E(IMPR)=97.231 E(VDW )=14.754 E(CDIH)=31.321 E(NOE )=14.193 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1695.247 E(kin)=869.765 temperature=1084.723 | | Etotal =825.482 grad(E)=96.763 E(BOND)=277.978 E(ANGL)=404.008 | | E(IMPR)=86.704 E(VDW )=14.812 E(CDIH)=21.817 E(NOE )=20.164 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1709.017 E(kin)=743.723 temperature=927.531 | | Etotal =965.293 grad(E)=103.797 E(BOND)=333.853 E(ANGL)=472.171 | | E(IMPR)=96.083 E(VDW )=14.292 E(CDIH)=26.666 E(NOE )=22.229 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1728.251 E(kin)=821.871 temperature=1024.992 | | Etotal =906.381 grad(E)=104.596 E(BOND)=276.991 E(ANGL)=441.863 | | E(IMPR)=110.368 E(VDW )=14.960 E(CDIH)=34.893 E(NOE )=27.306 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1719.750 E(kin)=777.216 temperature=969.301 | | Etotal =942.534 grad(E)=104.930 E(BOND)=288.725 E(ANGL)=445.205 | | E(IMPR)=134.834 E(VDW )=14.299 E(CDIH)=32.885 E(NOE )=26.586 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1705.246 E(kin)=822.549 temperature=1025.838 | | Etotal =882.697 grad(E)=102.841 E(BOND)=292.599 E(ANGL)=423.037 | | E(IMPR)=111.699 E(VDW )=13.621 E(CDIH)=25.875 E(NOE )=15.866 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1697.525 E(kin)=782.600 temperature=976.016 | | Etotal =914.925 grad(E)=101.023 E(BOND)=308.855 E(ANGL)=455.223 | | E(IMPR)=92.060 E(VDW )=13.934 E(CDIH)=21.377 E(NOE )=23.476 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1715.213 E(kin)=802.278 temperature=1000.557 | | Etotal =912.935 grad(E)=105.576 E(BOND)=342.246 E(ANGL)=386.709 | | E(IMPR)=120.300 E(VDW )=14.639 E(CDIH)=28.925 E(NOE )=20.116 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1714.842 E(kin)=766.467 temperature=955.895 | | Etotal =948.375 grad(E)=104.931 E(BOND)=315.908 E(ANGL)=454.244 | | E(IMPR)=116.057 E(VDW )=14.116 E(CDIH)=26.773 E(NOE )=21.277 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1721.379 E(kin)=779.659 temperature=972.347 | | Etotal =941.720 grad(E)=104.523 E(BOND)=287.608 E(ANGL)=464.680 | | E(IMPR)=128.844 E(VDW )=14.229 E(CDIH)=26.615 E(NOE )=19.744 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1697.451 E(kin)=789.617 temperature=984.767 | | Etotal =907.834 grad(E)=102.175 E(BOND)=307.141 E(ANGL)=401.367 | | E(IMPR)=148.666 E(VDW )=14.129 E(CDIH)=24.409 E(NOE )=12.122 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1692.282 E(kin)=815.448 temperature=1016.982 | | Etotal =876.833 grad(E)=100.202 E(BOND)=296.594 E(ANGL)=445.141 | | E(IMPR)=83.881 E(VDW )=14.412 E(CDIH)=23.393 E(NOE )=13.411 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1677.484 E(kin)=870.836 temperature=1086.058 | | Etotal =806.648 grad(E)=94.986 E(BOND)=260.725 E(ANGL)=397.660 | | E(IMPR)=88.336 E(VDW )=14.886 E(CDIH)=24.556 E(NOE )=20.485 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1704.603 E(kin)=781.291 temperature=974.384 | | Etotal =923.311 grad(E)=100.815 E(BOND)=316.420 E(ANGL)=444.198 | | E(IMPR)=102.929 E(VDW )=15.206 E(CDIH)=29.247 E(NOE )=15.312 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1714.717 E(kin)=733.229 temperature=914.442 | | Etotal =981.488 grad(E)=103.491 E(BOND)=331.475 E(ANGL)=483.048 | | E(IMPR)=108.745 E(VDW )=16.803 E(CDIH)=31.162 E(NOE )=10.255 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1706.565 E(kin)=765.216 temperature=954.335 | | Etotal =941.349 grad(E)=104.550 E(BOND)=332.918 E(ANGL)=442.710 | | E(IMPR)=94.782 E(VDW )=16.226 E(CDIH)=32.161 E(NOE )=22.553 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1703.894 E(kin)=786.883 temperature=981.356 | | Etotal =917.011 grad(E)=102.334 E(BOND)=343.846 E(ANGL)=430.766 | | E(IMPR)=86.156 E(VDW )=15.920 E(CDIH)=28.310 E(NOE )=12.012 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1682.542 E(kin)=823.001 temperature=1026.401 | | Etotal =859.541 grad(E)=95.771 E(BOND)=278.166 E(ANGL)=426.698 | | E(IMPR)=91.610 E(VDW )=15.127 E(CDIH)=24.660 E(NOE )=23.281 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1698.001 E(kin)=812.262 temperature=1013.008 | | Etotal =885.739 grad(E)=99.464 E(BOND)=325.730 E(ANGL)=402.790 | | E(IMPR)=98.037 E(VDW )=14.469 E(CDIH)=21.876 E(NOE )=22.837 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1695.484 E(kin)=783.079 temperature=976.613 | | Etotal =912.405 grad(E)=101.295 E(BOND)=288.235 E(ANGL)=462.050 | | E(IMPR)=105.707 E(VDW )=13.392 E(CDIH)=28.006 E(NOE )=15.015 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1722.934 E(kin)=786.899 temperature=981.377 | | Etotal =936.035 grad(E)=105.548 E(BOND)=298.432 E(ANGL)=450.992 | | E(IMPR)=128.865 E(VDW )=13.274 E(CDIH)=26.253 E(NOE )=18.218 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1712.281 E(kin)=814.951 temperature=1016.362 | | Etotal =897.330 grad(E)=100.587 E(BOND)=301.464 E(ANGL)=408.847 | | E(IMPR)=123.144 E(VDW )=12.083 E(CDIH)=28.138 E(NOE )=23.654 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1690.309 E(kin)=754.135 temperature=940.516 | | Etotal =936.174 grad(E)=99.025 E(BOND)=331.847 E(ANGL)=437.834 | | E(IMPR)=102.755 E(VDW )=11.694 E(CDIH)=29.604 E(NOE )=22.440 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1692.858 E(kin)=785.663 temperature=979.835 | | Etotal =907.195 grad(E)=97.154 E(BOND)=328.952 E(ANGL)=411.776 | | E(IMPR)=105.968 E(VDW )=11.351 E(CDIH)=28.135 E(NOE )=21.014 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1693.340 E(kin)=789.755 temperature=984.939 | | Etotal =903.584 grad(E)=98.979 E(BOND)=297.025 E(ANGL)=447.270 | | E(IMPR)=91.916 E(VDW )=11.769 E(CDIH)=32.575 E(NOE )=23.030 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1721.892 E(kin)=795.263 temperature=991.808 | | Etotal =926.629 grad(E)=101.620 E(BOND)=358.612 E(ANGL)=386.895 | | E(IMPR)=113.835 E(VDW )=11.934 E(CDIH)=36.992 E(NOE )=18.361 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1687.199 E(kin)=860.334 temperature=1072.961 | | Etotal =826.866 grad(E)=94.392 E(BOND)=275.193 E(ANGL)=386.735 | | E(IMPR)=107.205 E(VDW )=13.061 E(CDIH)=30.867 E(NOE )=13.804 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1695.800 E(kin)=769.748 temperature=959.987 | | Etotal =926.052 grad(E)=105.837 E(BOND)=338.553 E(ANGL)=447.682 | | E(IMPR)=84.435 E(VDW )=13.239 E(CDIH)=24.422 E(NOE )=17.722 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1714.094 E(kin)=755.341 temperature=942.019 | | Etotal =958.753 grad(E)=106.684 E(BOND)=304.751 E(ANGL)=474.151 | | E(IMPR)=125.170 E(VDW )=13.778 E(CDIH)=22.683 E(NOE )=18.221 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1718.329 E(kin)=834.639 temperature=1040.915 | | Etotal =883.690 grad(E)=100.629 E(BOND)=281.688 E(ANGL)=413.549 | | E(IMPR)=124.936 E(VDW )=14.323 E(CDIH)=34.097 E(NOE )=15.098 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1686.586 E(kin)=856.759 temperature=1068.503 | | Etotal =829.826 grad(E)=96.091 E(BOND)=294.576 E(ANGL)=388.802 | | E(IMPR)=89.220 E(VDW )=14.073 E(CDIH)=30.073 E(NOE )=13.082 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1713.749 E(kin)=787.544 temperature=982.181 | | Etotal =926.205 grad(E)=105.472 E(BOND)=339.184 E(ANGL)=414.435 | | E(IMPR)=109.831 E(VDW )=13.205 E(CDIH)=24.492 E(NOE )=25.060 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1699.465 E(kin)=810.436 temperature=1010.731 | | Etotal =889.030 grad(E)=101.852 E(BOND)=323.660 E(ANGL)=399.495 | | E(IMPR)=109.044 E(VDW )=12.592 E(CDIH)=29.084 E(NOE )=15.154 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1720.047 E(kin)=786.036 temperature=980.300 | | Etotal =934.012 grad(E)=106.563 E(BOND)=327.570 E(ANGL)=429.780 | | E(IMPR)=108.171 E(VDW )=13.046 E(CDIH)=32.157 E(NOE )=23.287 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1707.220 E(kin)=791.058 temperature=986.564 | | Etotal =916.161 grad(E)=104.188 E(BOND)=296.420 E(ANGL)=454.934 | | E(IMPR)=103.879 E(VDW )=12.889 E(CDIH)=23.841 E(NOE )=24.198 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1711.100 E(kin)=851.661 temperature=1062.145 | | Etotal =859.438 grad(E)=99.259 E(BOND)=275.917 E(ANGL)=398.164 | | E(IMPR)=125.036 E(VDW )=13.262 E(CDIH)=25.314 E(NOE )=21.745 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1699.944 E(kin)=813.749 temperature=1014.863 | | Etotal =886.194 grad(E)=102.762 E(BOND)=326.390 E(ANGL)=375.905 | | E(IMPR)=114.047 E(VDW )=12.611 E(CDIH)=35.895 E(NOE )=21.347 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1705.164 E(kin)=809.761 temperature=1009.889 | | Etotal =895.403 grad(E)=98.617 E(BOND)=331.460 E(ANGL)=414.338 | | E(IMPR)=87.579 E(VDW )=13.144 E(CDIH)=34.694 E(NOE )=14.187 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1683.168 E(kin)=823.990 temperature=1027.634 | | Etotal =859.179 grad(E)=97.580 E(BOND)=329.071 E(ANGL)=379.483 | | E(IMPR)=107.756 E(VDW )=11.549 E(CDIH)=22.863 E(NOE )=8.457 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1715.668 E(kin)=769.586 temperature=959.785 | | Etotal =946.082 grad(E)=106.071 E(BOND)=301.316 E(ANGL)=472.515 | | E(IMPR)=115.206 E(VDW )=11.316 E(CDIH)=28.316 E(NOE )=17.414 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1709.630 E(kin)=791.195 temperature=986.735 | | Etotal =918.435 grad(E)=99.860 E(BOND)=306.993 E(ANGL)=437.517 | | E(IMPR)=107.916 E(VDW )=11.972 E(CDIH)=33.660 E(NOE )=20.377 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1706.467 E(kin)=831.913 temperature=1037.516 | | Etotal =874.554 grad(E)=98.856 E(BOND)=340.901 E(ANGL)=362.311 | | E(IMPR)=112.917 E(VDW )=12.339 E(CDIH)=28.368 E(NOE )=17.720 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1711.637 E(kin)=787.983 temperature=982.729 | | Etotal =923.655 grad(E)=99.620 E(BOND)=279.344 E(ANGL)=463.899 | | E(IMPR)=118.938 E(VDW )=13.794 E(CDIH)=31.203 E(NOE )=16.477 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1707.943 E(kin)=825.045 temperature=1028.950 | | Etotal =882.898 grad(E)=96.334 E(BOND)=325.483 E(ANGL)=399.165 | | E(IMPR)=92.548 E(VDW )=15.770 E(CDIH)=32.927 E(NOE )=17.005 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1746.810 E(kin)=806.375 temperature=1005.667 | | Etotal =940.434 grad(E)=103.694 E(BOND)=322.821 E(ANGL)=446.713 | | E(IMPR)=102.865 E(VDW )=18.177 E(CDIH)=36.592 E(NOE )=13.266 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1750.529 E(kin)=829.433 temperature=1034.423 | | Etotal =921.095 grad(E)=105.166 E(BOND)=319.017 E(ANGL)=396.859 | | E(IMPR)=130.302 E(VDW )=17.901 E(CDIH)=40.500 E(NOE )=16.517 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1717.860 E(kin)=847.884 temperature=1057.434 | | Etotal =869.976 grad(E)=98.392 E(BOND)=308.823 E(ANGL)=380.238 | | E(IMPR)=103.958 E(VDW )=16.609 E(CDIH)=41.070 E(NOE )=19.278 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1724.426 E(kin)=829.844 temperature=1034.935 | | Etotal =894.582 grad(E)=101.207 E(BOND)=281.715 E(ANGL)=412.120 | | E(IMPR)=126.071 E(VDW )=16.658 E(CDIH)=33.788 E(NOE )=24.231 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1745.519 E(kin)=819.568 temperature=1022.120 | | Etotal =925.951 grad(E)=102.758 E(BOND)=322.049 E(ANGL)=411.724 | | E(IMPR)=122.807 E(VDW )=16.443 E(CDIH)=34.066 E(NOE )=18.862 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1728.996 E(kin)=790.073 temperature=985.335 | | Etotal =938.923 grad(E)=102.588 E(BOND)=318.023 E(ANGL)=429.897 | | E(IMPR)=123.637 E(VDW )=16.364 E(CDIH)=38.375 E(NOE )=12.627 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1709.946 E(kin)=824.502 temperature=1028.274 | | Etotal =885.443 grad(E)=97.852 E(BOND)=296.619 E(ANGL)=421.061 | | E(IMPR)=91.877 E(VDW )=16.415 E(CDIH)=38.923 E(NOE )=20.547 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3261.776 E(kin)=769.928 temperature=960.212 | | Etotal =2491.848 grad(E)=131.168 E(BOND)=369.487 E(ANGL)=383.372 | | E(IMPR)=116.941 E(VDW )=10.536 E(CDIH)=1589.735 E(NOE )=21.775 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1550.450 E(kin)=751.345 temperature=937.036 | | Etotal =799.105 grad(E)=74.828 E(BOND)=207.227 E(ANGL)=386.555 | | E(IMPR)=70.640 E(VDW )=10.247 E(CDIH)=60.586 E(NOE )=63.850 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986354 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1553.851 E(kin)=751.345 temperature=937.036 | | Etotal =802.506 grad(E)=74.827 E(BOND)=207.227 E(ANGL)=386.555 | | E(IMPR)=70.640 E(VDW )=13.648 E(CDIH)=60.586 E(NOE )=63.850 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1514.393 E(kin)=742.679 temperature=926.229 | | Etotal =771.713 grad(E)=74.795 E(BOND)=217.010 E(ANGL)=344.646 | | E(IMPR)=82.440 E(VDW )=26.103 E(CDIH)=12.694 E(NOE )=88.821 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02914 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1523.696 E(kin)=742.679 temperature=926.229 | | Etotal =781.017 grad(E)=74.796 E(BOND)=217.010 E(ANGL)=344.646 | | E(IMPR)=82.440 E(VDW )=35.407 E(CDIH)=12.694 E(NOE )=88.821 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1427.319 E(kin)=664.527 temperature=828.761 | | Etotal =762.792 grad(E)=70.131 E(BOND)=219.492 E(ANGL)=337.927 | | E(IMPR)=95.387 E(VDW )=27.020 E(CDIH)=17.660 E(NOE )=65.307 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975013 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1436.813 E(kin)=664.527 temperature=828.761 | | Etotal =772.286 grad(E)=70.126 E(BOND)=219.492 E(ANGL)=337.927 | | E(IMPR)=95.387 E(VDW )=36.514 E(CDIH)=17.660 E(NOE )=65.307 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1396.676 E(kin)=634.511 temperature=791.327 | | Etotal =762.166 grad(E)=78.741 E(BOND)=223.299 E(ANGL)=332.717 | | E(IMPR)=88.983 E(VDW )=18.681 E(CDIH)=13.082 E(NOE )=85.404 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989158 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1402.547 E(kin)=634.511 temperature=791.327 | | Etotal =768.036 grad(E)=78.743 E(BOND)=223.299 E(ANGL)=332.717 | | E(IMPR)=88.983 E(VDW )=24.551 E(CDIH)=13.082 E(NOE )=85.404 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1313.984 E(kin)=620.521 temperature=773.880 | | Etotal =693.463 grad(E)=74.135 E(BOND)=197.644 E(ANGL)=283.778 | | E(IMPR)=87.420 E(VDW )=18.898 E(CDIH)=15.389 E(NOE )=90.334 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03184 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1319.688 E(kin)=620.521 temperature=773.880 | | Etotal =699.167 grad(E)=74.142 E(BOND)=197.644 E(ANGL)=283.778 | | E(IMPR)=87.420 E(VDW )=24.602 E(CDIH)=15.389 E(NOE )=90.334 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1246.168 E(kin)=542.288 temperature=676.312 | | Etotal =703.880 grad(E)=77.013 E(BOND)=204.602 E(ANGL)=286.188 | | E(IMPR)=69.606 E(VDW )=24.936 E(CDIH)=30.794 E(NOE )=87.754 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966160 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1253.524 E(kin)=542.288 temperature=676.312 | | Etotal =711.236 grad(E)=77.025 E(BOND)=204.602 E(ANGL)=286.188 | | E(IMPR)=69.606 E(VDW )=32.292 E(CDIH)=30.794 E(NOE )=87.754 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1172.719 E(kin)=555.951 temperature=693.352 | | Etotal =616.768 grad(E)=73.732 E(BOND)=177.193 E(ANGL)=258.058 | | E(IMPR)=60.449 E(VDW )=25.617 E(CDIH)=42.644 E(NOE )=52.807 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06669 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1179.893 E(kin)=555.951 temperature=693.352 | | Etotal =623.941 grad(E)=73.747 E(BOND)=177.193 E(ANGL)=258.058 | | E(IMPR)=60.449 E(VDW )=32.791 E(CDIH)=42.644 E(NOE )=52.807 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1072.889 E(kin)=446.926 temperature=557.381 | | Etotal =625.963 grad(E)=74.925 E(BOND)=149.957 E(ANGL)=269.479 | | E(IMPR)=96.854 E(VDW )=20.413 E(CDIH)=19.625 E(NOE )=69.635 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.928969 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1077.782 E(kin)=446.926 temperature=557.381 | | Etotal =630.856 grad(E)=74.940 E(BOND)=149.957 E(ANGL)=269.479 | | E(IMPR)=96.854 E(VDW )=25.306 E(CDIH)=19.625 E(NOE )=69.635 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1007.892 E(kin)=435.590 temperature=543.244 | | Etotal =572.302 grad(E)=71.458 E(BOND)=175.214 E(ANGL)=220.044 | | E(IMPR)=50.450 E(VDW )=25.670 E(CDIH)=35.796 E(NOE )=65.127 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987716 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1013.791 E(kin)=435.590 temperature=543.244 | | Etotal =578.201 grad(E)=71.465 E(BOND)=175.214 E(ANGL)=220.044 | | E(IMPR)=50.450 E(VDW )=31.570 E(CDIH)=35.796 E(NOE )=65.127 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=935.313 E(kin)=399.732 temperature=498.524 | | Etotal =535.581 grad(E)=67.537 E(BOND)=131.155 E(ANGL)=229.590 | | E(IMPR)=58.051 E(VDW )=24.764 E(CDIH)=24.062 E(NOE )=67.958 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997048 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=940.863 E(kin)=399.732 temperature=498.524 | | Etotal =541.131 grad(E)=67.547 E(BOND)=131.155 E(ANGL)=229.590 | | E(IMPR)=58.051 E(VDW )=30.313 E(CDIH)=24.062 E(NOE )=67.958 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=855.536 E(kin)=362.882 temperature=452.566 | | Etotal =492.654 grad(E)=65.025 E(BOND)=129.082 E(ANGL)=202.873 | | E(IMPR)=50.368 E(VDW )=21.151 E(CDIH)=9.039 E(NOE )=80.141 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00570 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=859.228 E(kin)=362.882 temperature=452.566 | | Etotal =496.347 grad(E)=65.028 E(BOND)=129.082 E(ANGL)=202.873 | | E(IMPR)=50.368 E(VDW )=24.844 E(CDIH)=9.039 E(NOE )=80.141 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=783.844 E(kin)=316.894 temperature=395.213 | | Etotal =466.950 grad(E)=61.092 E(BOND)=129.916 E(ANGL)=183.471 | | E(IMPR)=42.673 E(VDW )=22.972 E(CDIH)=20.112 E(NOE )=67.805 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988032 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=787.648 E(kin)=316.894 temperature=395.213 | | Etotal =470.754 grad(E)=61.096 E(BOND)=129.916 E(ANGL)=183.471 | | E(IMPR)=42.673 E(VDW )=26.776 E(CDIH)=20.112 E(NOE )=67.805 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=668.340 E(kin)=271.335 temperature=338.394 | | Etotal =397.004 grad(E)=57.220 E(BOND)=96.626 E(ANGL)=159.613 | | E(IMPR)=36.831 E(VDW )=19.272 E(CDIH)=19.361 E(NOE )=65.301 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966841 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=669.974 E(kin)=271.335 temperature=338.394 | | Etotal =398.639 grad(E)=57.248 E(BOND)=96.626 E(ANGL)=159.613 | | E(IMPR)=36.831 E(VDW )=20.907 E(CDIH)=19.361 E(NOE )=65.301 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=601.720 E(kin)=223.227 temperature=278.396 | | Etotal =378.493 grad(E)=52.660 E(BOND)=96.708 E(ANGL)=137.079 | | E(IMPR)=36.158 E(VDW )=18.933 E(CDIH)=18.999 E(NOE )=70.616 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.927988 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=602.539 E(kin)=223.227 temperature=278.396 | | Etotal =379.313 grad(E)=52.683 E(BOND)=96.708 E(ANGL)=137.079 | | E(IMPR)=36.158 E(VDW )=19.753 E(CDIH)=18.999 E(NOE )=70.616 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=526.756 E(kin)=187.142 temperature=233.393 | | Etotal =339.614 grad(E)=50.276 E(BOND)=81.323 E(ANGL)=133.032 | | E(IMPR)=22.635 E(VDW )=22.138 E(CDIH)=20.110 E(NOE )=60.376 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.933571 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=528.272 E(kin)=187.142 temperature=233.393 | | Etotal =341.131 grad(E)=50.300 E(BOND)=81.323 E(ANGL)=133.032 | | E(IMPR)=22.635 E(VDW )=23.654 E(CDIH)=20.110 E(NOE )=60.376 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=433.060 E(kin)=165.549 temperature=206.464 | | Etotal =267.510 grad(E)=42.467 E(BOND)=56.235 E(ANGL)=92.531 | | E(IMPR)=23.258 E(VDW )=8.806 E(CDIH)=11.063 E(NOE )=75.617 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03232 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=431.643 E(kin)=165.549 temperature=206.464 | | Etotal =266.094 grad(E)=42.470 E(BOND)=56.235 E(ANGL)=92.531 | | E(IMPR)=23.258 E(VDW )=7.390 E(CDIH)=11.063 E(NOE )=75.617 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=353.781 E(kin)=116.993 temperature=145.907 | | Etotal =236.788 grad(E)=38.699 E(BOND)=44.954 E(ANGL)=85.733 | | E(IMPR)=20.604 E(VDW )=3.632 E(CDIH)=15.914 E(NOE )=65.952 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972713 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=352.077 E(kin)=116.993 temperature=145.907 | | Etotal =235.085 grad(E)=38.690 E(BOND)=44.954 E(ANGL)=85.733 | | E(IMPR)=20.604 E(VDW )=1.929 E(CDIH)=15.914 E(NOE )=65.952 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=268.627 E(kin)=79.575 temperature=99.242 | | Etotal =189.052 grad(E)=31.351 E(BOND)=34.995 E(ANGL)=53.343 | | E(IMPR)=16.922 E(VDW )=4.611 E(CDIH)=16.342 E(NOE )=62.838 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992421 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =139.761 grad(E)=3.287 E(BOND)=6.513 E(ANGL)=20.699 | | E(IMPR)=4.953 E(VDW )=29.587 E(CDIH)=15.831 E(NOE )=62.177 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =133.760 grad(E)=1.761 E(BOND)=5.241 E(ANGL)=19.724 | | E(IMPR)=3.820 E(VDW )=25.398 E(CDIH)=13.585 E(NOE )=65.993 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =131.518 grad(E)=1.320 E(BOND)=5.592 E(ANGL)=19.473 | | E(IMPR)=3.521 E(VDW )=23.189 E(CDIH)=13.091 E(NOE )=66.653 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =130.048 grad(E)=1.343 E(BOND)=5.523 E(ANGL)=19.225 | | E(IMPR)=3.709 E(VDW )=22.016 E(CDIH)=13.133 E(NOE )=66.443 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =128.490 grad(E)=1.424 E(BOND)=5.212 E(ANGL)=18.982 | | E(IMPR)=3.463 E(VDW )=19.908 E(CDIH)=13.608 E(NOE )=67.317 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =126.739 grad(E)=1.070 E(BOND)=5.269 E(ANGL)=18.612 | | E(IMPR)=3.543 E(VDW )=18.152 E(CDIH)=13.323 E(NOE )=67.839 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =125.744 grad(E)=1.048 E(BOND)=5.179 E(ANGL)=18.709 | | E(IMPR)=3.468 E(VDW )=17.445 E(CDIH)=12.392 E(NOE )=68.551 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =124.730 grad(E)=1.028 E(BOND)=4.922 E(ANGL)=18.258 | | E(IMPR)=3.389 E(VDW )=16.712 E(CDIH)=11.749 E(NOE )=69.701 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =123.903 grad(E)=1.028 E(BOND)=4.462 E(ANGL)=18.157 | | E(IMPR)=3.354 E(VDW )=16.107 E(CDIH)=11.934 E(NOE )=69.889 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =122.977 grad(E)=0.899 E(BOND)=4.495 E(ANGL)=18.081 | | E(IMPR)=3.453 E(VDW )=15.423 E(CDIH)=12.356 E(NOE )=69.170 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =122.333 grad(E)=0.976 E(BOND)=4.393 E(ANGL)=17.428 | | E(IMPR)=3.450 E(VDW )=15.381 E(CDIH)=12.078 E(NOE )=69.603 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =121.743 grad(E)=0.689 E(BOND)=4.446 E(ANGL)=17.587 | | E(IMPR)=3.355 E(VDW )=14.854 E(CDIH)=11.960 E(NOE )=69.542 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =121.272 grad(E)=0.732 E(BOND)=4.350 E(ANGL)=17.489 | | E(IMPR)=3.385 E(VDW )=14.601 E(CDIH)=12.431 E(NOE )=69.015 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =120.848 grad(E)=0.554 E(BOND)=4.427 E(ANGL)=17.557 | | E(IMPR)=3.391 E(VDW )=14.199 E(CDIH)=12.538 E(NOE )=68.736 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =120.518 grad(E)=0.648 E(BOND)=4.455 E(ANGL)=17.685 | | E(IMPR)=3.328 E(VDW )=14.072 E(CDIH)=12.332 E(NOE )=68.645 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =120.182 grad(E)=0.467 E(BOND)=4.467 E(ANGL)=17.344 | | E(IMPR)=3.423 E(VDW )=13.959 E(CDIH)=12.398 E(NOE )=68.591 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =119.924 grad(E)=0.504 E(BOND)=4.315 E(ANGL)=17.192 | | E(IMPR)=3.305 E(VDW )=13.794 E(CDIH)=12.206 E(NOE )=69.111 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =119.759 grad(E)=0.320 E(BOND)=4.405 E(ANGL)=17.143 | | E(IMPR)=3.178 E(VDW )=13.616 E(CDIH)=12.051 E(NOE )=69.365 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =119.596 grad(E)=0.470 E(BOND)=4.404 E(ANGL)=16.988 | | E(IMPR)=3.204 E(VDW )=13.647 E(CDIH)=12.000 E(NOE )=69.353 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =119.391 grad(E)=0.343 E(BOND)=4.486 E(ANGL)=16.923 | | E(IMPR)=3.147 E(VDW )=13.488 E(CDIH)=11.851 E(NOE )=69.496 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =119.242 grad(E)=0.452 E(BOND)=4.467 E(ANGL)=16.986 | | E(IMPR)=3.155 E(VDW )=13.399 E(CDIH)=11.735 E(NOE )=69.499 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =119.061 grad(E)=0.413 E(BOND)=4.340 E(ANGL)=16.916 | | E(IMPR)=3.056 E(VDW )=13.258 E(CDIH)=11.828 E(NOE )=69.663 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =118.898 grad(E)=0.393 E(BOND)=4.390 E(ANGL)=16.866 | | E(IMPR)=3.114 E(VDW )=13.125 E(CDIH)=11.823 E(NOE )=69.581 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =118.734 grad(E)=0.386 E(BOND)=4.491 E(ANGL)=16.857 | | E(IMPR)=3.087 E(VDW )=13.084 E(CDIH)=11.784 E(NOE )=69.430 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =118.542 grad(E)=0.466 E(BOND)=4.403 E(ANGL)=16.905 | | E(IMPR)=3.118 E(VDW )=12.830 E(CDIH)=11.675 E(NOE )=69.610 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =118.381 grad(E)=0.449 E(BOND)=4.217 E(ANGL)=16.893 | | E(IMPR)=3.000 E(VDW )=12.516 E(CDIH)=11.695 E(NOE )=70.059 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =118.207 grad(E)=0.488 E(BOND)=4.103 E(ANGL)=16.890 | | E(IMPR)=2.958 E(VDW )=12.162 E(CDIH)=11.665 E(NOE )=70.429 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =118.043 grad(E)=0.362 E(BOND)=4.143 E(ANGL)=16.714 | | E(IMPR)=2.915 E(VDW )=12.171 E(CDIH)=11.602 E(NOE )=70.498 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =117.939 grad(E)=0.300 E(BOND)=4.151 E(ANGL)=16.618 | | E(IMPR)=2.910 E(VDW )=12.205 E(CDIH)=11.588 E(NOE )=70.468 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =117.844 grad(E)=0.296 E(BOND)=4.217 E(ANGL)=16.515 | | E(IMPR)=2.870 E(VDW )=12.082 E(CDIH)=11.753 E(NOE )=70.407 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =117.767 grad(E)=0.307 E(BOND)=4.242 E(ANGL)=16.446 | | E(IMPR)=2.892 E(VDW )=12.042 E(CDIH)=11.865 E(NOE )=70.279 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =117.676 grad(E)=0.181 E(BOND)=4.246 E(ANGL)=16.414 | | E(IMPR)=2.817 E(VDW )=11.966 E(CDIH)=11.775 E(NOE )=70.458 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =117.629 grad(E)=0.197 E(BOND)=4.268 E(ANGL)=16.440 | | E(IMPR)=2.840 E(VDW )=11.990 E(CDIH)=11.817 E(NOE )=70.274 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =117.580 grad(E)=0.294 E(BOND)=4.278 E(ANGL)=16.494 | | E(IMPR)=2.865 E(VDW )=11.926 E(CDIH)=11.906 E(NOE )=70.111 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =117.526 grad(E)=0.263 E(BOND)=4.263 E(ANGL)=16.451 | | E(IMPR)=2.823 E(VDW )=11.840 E(CDIH)=11.885 E(NOE )=70.264 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =117.459 grad(E)=0.373 E(BOND)=4.360 E(ANGL)=16.446 | | E(IMPR)=2.807 E(VDW )=11.827 E(CDIH)=11.736 E(NOE )=70.282 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =117.371 grad(E)=0.311 E(BOND)=4.333 E(ANGL)=16.359 | | E(IMPR)=2.724 E(VDW )=11.776 E(CDIH)=11.884 E(NOE )=70.296 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =117.257 grad(E)=0.346 E(BOND)=4.251 E(ANGL)=16.283 | | E(IMPR)=2.705 E(VDW )=11.569 E(CDIH)=12.025 E(NOE )=70.424 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =117.179 grad(E)=0.277 E(BOND)=4.300 E(ANGL)=16.246 | | E(IMPR)=2.663 E(VDW )=11.543 E(CDIH)=12.013 E(NOE )=70.414 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =117.124 grad(E)=0.228 E(BOND)=4.370 E(ANGL)=16.269 | | E(IMPR)=2.679 E(VDW )=11.532 E(CDIH)=12.000 E(NOE )=70.274 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 40 ========== set-i-atoms 5 ILE HN set-j-atoms 5 ILE HB R = 3.354 NOE= 2.80 (- 1.00/+ 0.00) Delta= -0.554 E(NOE)= 15.207 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.175 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.175 E(NOE)= 46.229 NOEPRI: RMS diff. = 0.094, #(violat.> 0.5)= 2 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.094, #(viol.> 0.5)= 2 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.937546E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 2.00000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.027 Energy= 0.015 C= 1.000 Equil= -70.065 Delta= -7.038 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.870 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.892 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.865 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.86476 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.400830E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.464 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.464064 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.351 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.350745 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_24.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_24.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 25.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 627086973. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.37522 0.12857 0.32421 ang. mom. [amu A/ps] : 990.62973 -35281.56510 -27269.90521 kin. ener. [Kcal/mol] : 8.43627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1583.954 E(kin)=804.426 temperature=1003.235 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2022.155 E(kin)=827.419 temperature=1031.911 | | Etotal =1194.735 grad(E)=64.748 E(BOND)=234.562 E(ANGL)=395.968 | | E(IMPR)=83.375 E(VDW )=11.090 E(CDIH)=142.840 E(NOE )=326.899 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1890.112 E(kin)=801.865 temperature=1000.042 | | Etotal =1088.246 grad(E)=61.224 E(BOND)=229.350 E(ANGL)=393.710 | | E(IMPR)=88.084 E(VDW )=14.374 E(CDIH)=111.011 E(NOE )=251.716 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1877.968 E(kin)=815.566 temperature=1017.129 | | Etotal =1062.402 grad(E)=60.960 E(BOND)=214.057 E(ANGL)=408.578 | | E(IMPR)=108.613 E(VDW )=16.457 E(CDIH)=99.401 E(NOE )=215.296 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1823.728 E(kin)=790.014 temperature=985.261 | | Etotal =1033.714 grad(E)=59.754 E(BOND)=218.317 E(ANGL)=371.809 | | E(IMPR)=88.182 E(VDW )=16.622 E(CDIH)=90.929 E(NOE )=247.856 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1789.981 E(kin)=836.905 temperature=1043.741 | | Etotal =953.077 grad(E)=59.190 E(BOND)=194.880 E(ANGL)=356.477 | | E(IMPR)=66.231 E(VDW )=16.101 E(CDIH)=79.032 E(NOE )=240.355 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1763.695 E(kin)=831.295 temperature=1036.745 | | Etotal =932.401 grad(E)=56.048 E(BOND)=181.576 E(ANGL)=338.756 | | E(IMPR)=83.250 E(VDW )=16.492 E(CDIH)=86.594 E(NOE )=225.734 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1733.299 E(kin)=795.256 temperature=991.799 | | Etotal =938.043 grad(E)=58.127 E(BOND)=199.768 E(ANGL)=343.995 | | E(IMPR)=86.066 E(VDW )=15.328 E(CDIH)=102.558 E(NOE )=190.328 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1716.260 E(kin)=762.548 temperature=951.008 | | Etotal =953.712 grad(E)=61.081 E(BOND)=212.342 E(ANGL)=372.248 | | E(IMPR)=85.520 E(VDW )=16.862 E(CDIH)=117.276 E(NOE )=149.464 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1794.536 E(kin)=790.448 temperature=985.803 | | Etotal =1004.089 grad(E)=59.079 E(BOND)=207.803 E(ANGL)=392.106 | | E(IMPR)=113.067 E(VDW )=19.237 E(CDIH)=139.331 E(NOE )=132.544 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1695.178 E(kin)=812.587 temperature=1013.414 | | Etotal =882.590 grad(E)=59.371 E(BOND)=228.173 E(ANGL)=323.689 | | E(IMPR)=99.039 E(VDW )=17.397 E(CDIH)=126.516 E(NOE )=87.775 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1550.018 E(kin)=821.896 temperature=1025.023 | | Etotal =728.122 grad(E)=54.369 E(BOND)=177.008 E(ANGL)=320.068 | | E(IMPR)=70.303 E(VDW )=17.618 E(CDIH)=102.523 E(NOE )=40.602 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1471.436 E(kin)=816.019 temperature=1017.694 | | Etotal =655.417 grad(E)=54.109 E(BOND)=182.959 E(ANGL)=301.487 | | E(IMPR)=67.908 E(VDW )=22.001 E(CDIH)=39.481 E(NOE )=41.582 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1546.686 E(kin)=766.405 temperature=955.818 | | Etotal =780.281 grad(E)=55.877 E(BOND)=209.622 E(ANGL)=346.815 | | E(IMPR)=95.834 E(VDW )=23.789 E(CDIH)=54.626 E(NOE )=49.594 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1563.705 E(kin)=808.586 temperature=1008.423 | | Etotal =755.119 grad(E)=54.864 E(BOND)=185.120 E(ANGL)=364.379 | | E(IMPR)=88.309 E(VDW )=25.866 E(CDIH)=63.453 E(NOE )=27.992 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1564.540 E(kin)=774.177 temperature=965.511 | | Etotal =790.363 grad(E)=58.400 E(BOND)=198.512 E(ANGL)=382.463 | | E(IMPR)=93.576 E(VDW )=21.004 E(CDIH)=65.777 E(NOE )=29.032 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1582.032 E(kin)=852.670 temperature=1063.403 | | Etotal =729.362 grad(E)=54.127 E(BOND)=221.995 E(ANGL)=317.200 | | E(IMPR)=81.248 E(VDW )=20.122 E(CDIH)=65.632 E(NOE )=23.165 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1554.798 E(kin)=816.994 temperature=1018.910 | | Etotal =737.805 grad(E)=57.534 E(BOND)=203.869 E(ANGL)=359.867 | | E(IMPR)=81.147 E(VDW )=25.159 E(CDIH)=49.655 E(NOE )=18.106 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1528.305 E(kin)=785.763 temperature=979.960 | | Etotal =742.542 grad(E)=53.733 E(BOND)=173.117 E(ANGL)=364.012 | | E(IMPR)=72.748 E(VDW )=26.263 E(CDIH)=64.997 E(NOE )=41.404 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1561.667 E(kin)=840.194 temperature=1047.843 | | Etotal =721.473 grad(E)=55.705 E(BOND)=209.027 E(ANGL)=340.830 | | E(IMPR)=65.491 E(VDW )=26.284 E(CDIH)=61.582 E(NOE )=18.260 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1542.374 E(kin)=789.053 temperature=984.063 | | Etotal =753.321 grad(E)=53.865 E(BOND)=204.958 E(ANGL)=350.407 | | E(IMPR)=72.520 E(VDW )=27.310 E(CDIH)=71.898 E(NOE )=26.227 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1552.947 E(kin)=858.486 temperature=1070.656 | | Etotal =694.461 grad(E)=53.358 E(BOND)=176.916 E(ANGL)=340.421 | | E(IMPR)=56.535 E(VDW )=24.661 E(CDIH)=77.546 E(NOE )=18.382 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1510.223 E(kin)=794.146 temperature=990.416 | | Etotal =716.076 grad(E)=52.477 E(BOND)=180.455 E(ANGL)=354.985 | | E(IMPR)=64.789 E(VDW )=24.884 E(CDIH)=65.033 E(NOE )=25.931 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1615.245 E(kin)=792.767 temperature=988.695 | | Etotal =822.478 grad(E)=56.041 E(BOND)=188.546 E(ANGL)=426.693 | | E(IMPR)=75.105 E(VDW )=26.692 E(CDIH)=70.166 E(NOE )=35.276 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1601.794 E(kin)=812.812 temperature=1013.694 | | Etotal =788.982 grad(E)=57.976 E(BOND)=204.495 E(ANGL)=387.286 | | E(IMPR)=76.893 E(VDW )=30.880 E(CDIH)=55.941 E(NOE )=33.487 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1597.898 E(kin)=823.507 temperature=1027.033 | | Etotal =774.391 grad(E)=55.004 E(BOND)=200.210 E(ANGL)=345.567 | | E(IMPR)=84.827 E(VDW )=31.188 E(CDIH)=56.143 E(NOE )=56.457 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1588.264 E(kin)=778.393 temperature=970.769 | | Etotal =809.871 grad(E)=60.585 E(BOND)=236.424 E(ANGL)=374.661 | | E(IMPR)=108.275 E(VDW )=31.371 E(CDIH)=41.924 E(NOE )=17.215 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1591.206 E(kin)=779.573 temperature=972.240 | | Etotal =811.633 grad(E)=58.718 E(BOND)=233.612 E(ANGL)=395.184 | | E(IMPR)=75.508 E(VDW )=32.054 E(CDIH)=52.473 E(NOE )=22.802 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1571.740 E(kin)=777.595 temperature=969.774 | | Etotal =794.144 grad(E)=61.195 E(BOND)=237.146 E(ANGL)=363.134 | | E(IMPR)=85.247 E(VDW )=31.764 E(CDIH)=44.177 E(NOE )=32.677 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1547.327 E(kin)=777.836 temperature=970.074 | | Etotal =769.491 grad(E)=55.795 E(BOND)=212.726 E(ANGL)=353.037 | | E(IMPR)=100.038 E(VDW )=35.424 E(CDIH)=45.748 E(NOE )=22.517 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1560.626 E(kin)=806.529 temperature=1005.858 | | Etotal =754.098 grad(E)=57.178 E(BOND)=207.262 E(ANGL)=341.983 | | E(IMPR)=82.988 E(VDW )=39.827 E(CDIH)=57.495 E(NOE )=24.543 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1583.393 E(kin)=824.525 temperature=1028.302 | | Etotal =758.868 grad(E)=54.981 E(BOND)=198.370 E(ANGL)=380.910 | | E(IMPR)=87.036 E(VDW )=41.810 E(CDIH)=42.067 E(NOE )=8.675 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1572.092 E(kin)=822.360 temperature=1025.602 | | Etotal =749.732 grad(E)=56.258 E(BOND)=214.374 E(ANGL)=349.200 | | E(IMPR)=73.632 E(VDW )=45.916 E(CDIH)=46.643 E(NOE )=19.967 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1553.328 E(kin)=781.505 temperature=974.650 | | Etotal =771.822 grad(E)=56.011 E(BOND)=220.564 E(ANGL)=351.362 | | E(IMPR)=69.491 E(VDW )=46.839 E(CDIH)=57.361 E(NOE )=26.207 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1618.061 E(kin)=835.147 temperature=1041.549 | | Etotal =782.914 grad(E)=56.340 E(BOND)=221.731 E(ANGL)=345.085 | | E(IMPR)=91.375 E(VDW )=45.891 E(CDIH)=50.436 E(NOE )=28.396 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1614.532 E(kin)=797.914 temperature=995.115 | | Etotal =816.618 grad(E)=58.003 E(BOND)=212.864 E(ANGL)=390.958 | | E(IMPR)=98.056 E(VDW )=47.687 E(CDIH)=36.017 E(NOE )=31.035 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1598.707 E(kin)=819.741 temperature=1022.336 | | Etotal =778.966 grad(E)=56.161 E(BOND)=221.745 E(ANGL)=360.231 | | E(IMPR)=82.032 E(VDW )=46.111 E(CDIH)=50.439 E(NOE )=18.407 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1582.557 E(kin)=830.282 temperature=1035.481 | | Etotal =752.276 grad(E)=59.833 E(BOND)=213.931 E(ANGL)=343.568 | | E(IMPR)=81.491 E(VDW )=44.957 E(CDIH)=48.758 E(NOE )=19.571 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1566.021 E(kin)=793.364 temperature=989.440 | | Etotal =772.657 grad(E)=56.033 E(BOND)=209.785 E(ANGL)=352.012 | | E(IMPR)=85.400 E(VDW )=50.093 E(CDIH)=49.249 E(NOE )=26.118 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1629.370 E(kin)=804.909 temperature=1003.838 | | Etotal =824.461 grad(E)=58.948 E(BOND)=206.733 E(ANGL)=395.819 | | E(IMPR)=92.799 E(VDW )=55.869 E(CDIH)=42.411 E(NOE )=30.829 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1651.292 E(kin)=805.001 temperature=1003.952 | | Etotal =846.291 grad(E)=61.296 E(BOND)=232.855 E(ANGL)=388.016 | | E(IMPR)=97.827 E(VDW )=56.443 E(CDIH)=46.765 E(NOE )=24.385 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1593.226 E(kin)=843.623 temperature=1052.120 | | Etotal =749.603 grad(E)=57.284 E(BOND)=219.927 E(ANGL)=329.843 | | E(IMPR)=91.367 E(VDW )=51.038 E(CDIH)=37.900 E(NOE )=19.529 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1584.041 E(kin)=765.485 temperature=954.671 | | Etotal =818.556 grad(E)=58.764 E(BOND)=232.568 E(ANGL)=400.682 | | E(IMPR)=74.803 E(VDW )=49.294 E(CDIH)=39.820 E(NOE )=21.389 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1574.440 E(kin)=804.951 temperature=1003.890 | | Etotal =769.490 grad(E)=55.962 E(BOND)=226.357 E(ANGL)=347.573 | | E(IMPR)=88.551 E(VDW )=54.289 E(CDIH)=39.875 E(NOE )=12.843 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1594.856 E(kin)=847.138 temperature=1056.504 | | Etotal =747.718 grad(E)=55.853 E(BOND)=220.280 E(ANGL)=323.220 | | E(IMPR)=86.270 E(VDW )=55.358 E(CDIH)=34.741 E(NOE )=27.849 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1570.601 E(kin)=816.942 temperature=1018.845 | | Etotal =753.659 grad(E)=57.233 E(BOND)=202.989 E(ANGL)=353.555 | | E(IMPR)=82.478 E(VDW )=54.134 E(CDIH)=26.801 E(NOE )=33.702 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1578.006 E(kin)=806.091 temperature=1005.312 | | Etotal =771.914 grad(E)=58.612 E(BOND)=227.774 E(ANGL)=354.627 | | E(IMPR)=82.215 E(VDW )=47.510 E(CDIH)=25.246 E(NOE )=34.543 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1573.694 E(kin)=774.110 temperature=965.427 | | Etotal =799.584 grad(E)=59.093 E(BOND)=242.544 E(ANGL)=373.871 | | E(IMPR)=87.123 E(VDW )=41.271 E(CDIH)=38.098 E(NOE )=16.676 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1592.857 E(kin)=797.335 temperature=994.392 | | Etotal =795.522 grad(E)=56.396 E(BOND)=228.607 E(ANGL)=361.126 | | E(IMPR)=113.538 E(VDW )=41.498 E(CDIH)=34.262 E(NOE )=16.492 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1633.427 E(kin)=747.544 temperature=932.295 | | Etotal =885.884 grad(E)=58.655 E(BOND)=206.133 E(ANGL)=458.327 | | E(IMPR)=102.318 E(VDW )=42.388 E(CDIH)=38.001 E(NOE )=38.716 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1641.844 E(kin)=829.971 temperature=1035.094 | | Etotal =811.873 grad(E)=56.626 E(BOND)=203.257 E(ANGL)=410.387 | | E(IMPR)=84.713 E(VDW )=39.287 E(CDIH)=39.433 E(NOE )=34.796 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1582.509 E(kin)=816.861 temperature=1018.744 | | Etotal =765.649 grad(E)=56.962 E(BOND)=203.201 E(ANGL)=370.632 | | E(IMPR)=80.714 E(VDW )=42.064 E(CDIH)=44.812 E(NOE )=24.226 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1603.077 E(kin)=794.578 temperature=990.953 | | Etotal =808.499 grad(E)=59.914 E(BOND)=186.907 E(ANGL)=407.502 | | E(IMPR)=88.702 E(VDW )=41.863 E(CDIH)=49.125 E(NOE )=34.400 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1588.849 E(kin)=775.282 temperature=966.889 | | Etotal =813.567 grad(E)=60.975 E(BOND)=219.802 E(ANGL)=386.160 | | E(IMPR)=74.245 E(VDW )=38.474 E(CDIH)=60.171 E(NOE )=34.714 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1618.163 E(kin)=792.286 temperature=988.096 | | Etotal =825.877 grad(E)=59.652 E(BOND)=254.440 E(ANGL)=360.581 | | E(IMPR)=85.645 E(VDW )=33.027 E(CDIH)=61.809 E(NOE )=30.375 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1604.794 E(kin)=820.817 temperature=1023.677 | | Etotal =783.977 grad(E)=57.113 E(BOND)=240.222 E(ANGL)=344.607 | | E(IMPR)=86.116 E(VDW )=29.326 E(CDIH)=57.753 E(NOE )=25.953 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1598.278 E(kin)=738.983 temperature=921.619 | | Etotal =859.294 grad(E)=61.330 E(BOND)=240.085 E(ANGL)=417.964 | | E(IMPR)=75.626 E(VDW )=30.783 E(CDIH)=71.005 E(NOE )=23.830 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1566.911 E(kin)=819.309 temperature=1021.797 | | Etotal =747.602 grad(E)=56.676 E(BOND)=216.030 E(ANGL)=334.487 | | E(IMPR)=89.563 E(VDW )=31.222 E(CDIH)=53.215 E(NOE )=23.085 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1592.502 E(kin)=820.081 temperature=1022.759 | | Etotal =772.422 grad(E)=59.483 E(BOND)=230.105 E(ANGL)=359.056 | | E(IMPR)=80.919 E(VDW )=27.534 E(CDIH)=46.514 E(NOE )=28.294 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1600.326 E(kin)=818.932 temperature=1021.327 | | Etotal =781.394 grad(E)=57.646 E(BOND)=206.798 E(ANGL)=397.585 | | E(IMPR)=82.147 E(VDW )=25.597 E(CDIH)=45.898 E(NOE )=23.369 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1586.473 E(kin)=820.657 temperature=1023.478 | | Etotal =765.816 grad(E)=58.392 E(BOND)=228.414 E(ANGL)=388.083 | | E(IMPR)=76.480 E(VDW )=21.620 E(CDIH)=38.992 E(NOE )=12.228 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1563.537 E(kin)=839.803 temperature=1047.356 | | Etotal =723.734 grad(E)=54.445 E(BOND)=187.092 E(ANGL)=365.885 | | E(IMPR)=78.021 E(VDW )=19.330 E(CDIH)=40.284 E(NOE )=33.121 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1594.471 E(kin)=806.847 temperature=1006.255 | | Etotal =787.624 grad(E)=61.170 E(BOND)=237.138 E(ANGL)=357.287 | | E(IMPR)=81.913 E(VDW )=17.076 E(CDIH)=53.851 E(NOE )=40.360 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1595.436 E(kin)=802.864 temperature=1001.288 | | Etotal =792.571 grad(E)=58.547 E(BOND)=214.521 E(ANGL)=385.542 | | E(IMPR)=85.094 E(VDW )=15.732 E(CDIH)=61.598 E(NOE )=30.084 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1602.125 E(kin)=786.075 temperature=980.349 | | Etotal =816.050 grad(E)=62.290 E(BOND)=253.275 E(ANGL)=347.439 | | E(IMPR)=116.039 E(VDW )=16.191 E(CDIH)=41.920 E(NOE )=41.187 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1576.452 E(kin)=796.876 temperature=993.820 | | Etotal =779.576 grad(E)=59.599 E(BOND)=210.348 E(ANGL)=398.262 | | E(IMPR)=80.487 E(VDW )=17.426 E(CDIH)=44.820 E(NOE )=28.232 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1545.267 E(kin)=787.310 temperature=981.890 | | Etotal =757.957 grad(E)=60.155 E(BOND)=220.545 E(ANGL)=377.378 | | E(IMPR)=84.595 E(VDW )=19.364 E(CDIH)=35.852 E(NOE )=20.222 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1558.572 E(kin)=784.794 temperature=978.752 | | Etotal =773.778 grad(E)=58.329 E(BOND)=237.873 E(ANGL)=370.089 | | E(IMPR)=88.703 E(VDW )=21.218 E(CDIH)=42.445 E(NOE )=13.450 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1556.650 E(kin)=808.475 temperature=1008.285 | | Etotal =748.175 grad(E)=58.093 E(BOND)=219.994 E(ANGL)=371.138 | | E(IMPR)=62.080 E(VDW )=20.199 E(CDIH)=52.584 E(NOE )=22.180 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1585.963 E(kin)=843.964 temperature=1052.545 | | Etotal =741.999 grad(E)=60.699 E(BOND)=217.690 E(ANGL)=349.008 | | E(IMPR)=72.898 E(VDW )=20.277 E(CDIH)=49.434 E(NOE )=32.692 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1573.085 E(kin)=760.324 temperature=948.234 | | Etotal =812.761 grad(E)=62.239 E(BOND)=252.332 E(ANGL)=381.829 | | E(IMPR)=76.825 E(VDW )=18.600 E(CDIH)=59.097 E(NOE )=24.078 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1618.603 E(kin)=837.041 temperature=1043.911 | | Etotal =781.562 grad(E)=60.514 E(BOND)=233.412 E(ANGL)=365.171 | | E(IMPR)=78.914 E(VDW )=21.010 E(CDIH)=55.989 E(NOE )=27.067 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1621.468 E(kin)=769.434 temperature=959.596 | | Etotal =852.034 grad(E)=62.677 E(BOND)=247.995 E(ANGL)=398.307 | | E(IMPR)=103.136 E(VDW )=25.008 E(CDIH)=58.655 E(NOE )=18.934 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1644.335 E(kin)=790.153 temperature=985.435 | | Etotal =854.183 grad(E)=59.845 E(BOND)=229.012 E(ANGL)=394.684 | | E(IMPR)=110.249 E(VDW )=28.828 E(CDIH)=61.365 E(NOE )=30.045 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1645.199 E(kin)=789.197 temperature=984.243 | | Etotal =856.002 grad(E)=62.862 E(BOND)=257.897 E(ANGL)=403.112 | | E(IMPR)=88.637 E(VDW )=27.458 E(CDIH)=51.183 E(NOE )=27.716 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1585.705 E(kin)=798.378 temperature=995.692 | | Etotal =787.327 grad(E)=61.912 E(BOND)=259.333 E(ANGL)=362.329 | | E(IMPR)=78.186 E(VDW )=22.821 E(CDIH)=50.279 E(NOE )=14.380 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1558.817 E(kin)=797.097 temperature=994.095 | | Etotal =761.720 grad(E)=61.572 E(BOND)=247.836 E(ANGL)=351.256 | | E(IMPR)=74.031 E(VDW )=20.085 E(CDIH)=47.514 E(NOE )=20.998 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1567.626 E(kin)=770.631 temperature=961.089 | | Etotal =796.995 grad(E)=62.539 E(BOND)=248.317 E(ANGL)=407.735 | | E(IMPR)=66.926 E(VDW )=21.047 E(CDIH)=26.492 E(NOE )=26.478 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1544.314 E(kin)=791.852 temperature=987.553 | | Etotal =752.463 grad(E)=60.232 E(BOND)=250.018 E(ANGL)=349.606 | | E(IMPR)=77.161 E(VDW )=18.628 E(CDIH)=37.670 E(NOE )=19.381 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1547.836 E(kin)=789.184 temperature=984.227 | | Etotal =758.651 grad(E)=60.317 E(BOND)=210.016 E(ANGL)=418.673 | | E(IMPR)=60.444 E(VDW )=17.195 E(CDIH)=31.211 E(NOE )=21.112 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1556.602 E(kin)=790.216 temperature=985.513 | | Etotal =766.387 grad(E)=60.081 E(BOND)=235.516 E(ANGL)=357.307 | | E(IMPR)=108.835 E(VDW )=14.934 E(CDIH)=30.519 E(NOE )=19.276 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1575.941 E(kin)=806.571 temperature=1005.910 | | Etotal =769.370 grad(E)=62.881 E(BOND)=251.764 E(ANGL)=371.518 | | E(IMPR)=72.364 E(VDW )=13.987 E(CDIH)=34.729 E(NOE )=25.009 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1561.581 E(kin)=835.938 temperature=1042.536 | | Etotal =725.643 grad(E)=59.093 E(BOND)=211.568 E(ANGL)=363.258 | | E(IMPR)=70.359 E(VDW )=15.599 E(CDIH)=36.189 E(NOE )=28.671 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1611.194 E(kin)=803.971 temperature=1002.668 | | Etotal =807.224 grad(E)=63.209 E(BOND)=254.676 E(ANGL)=368.480 | | E(IMPR)=84.822 E(VDW )=17.758 E(CDIH)=44.496 E(NOE )=36.991 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1583.783 E(kin)=751.855 temperature=937.672 | | Etotal =831.928 grad(E)=62.813 E(BOND)=261.891 E(ANGL)=381.445 | | E(IMPR)=97.808 E(VDW )=17.947 E(CDIH)=41.410 E(NOE )=31.426 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1604.294 E(kin)=795.354 temperature=991.921 | | Etotal =808.940 grad(E)=60.941 E(BOND)=243.191 E(ANGL)=381.912 | | E(IMPR)=96.646 E(VDW )=18.922 E(CDIH)=47.762 E(NOE )=20.509 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1606.711 E(kin)=865.209 temperature=1079.040 | | Etotal =741.502 grad(E)=60.778 E(BOND)=241.680 E(ANGL)=341.720 | | E(IMPR)=77.839 E(VDW )=19.696 E(CDIH)=39.461 E(NOE )=21.106 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1576.456 E(kin)=808.952 temperature=1008.880 | | Etotal =767.505 grad(E)=61.098 E(BOND)=221.098 E(ANGL)=363.070 | | E(IMPR)=92.384 E(VDW )=20.770 E(CDIH)=52.888 E(NOE )=17.296 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1581.376 E(kin)=811.261 temperature=1011.760 | | Etotal =770.115 grad(E)=61.182 E(BOND)=246.380 E(ANGL)=341.336 | | E(IMPR)=85.991 E(VDW )=22.115 E(CDIH)=50.392 E(NOE )=23.900 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1583.063 E(kin)=800.065 temperature=997.796 | | Etotal =782.998 grad(E)=62.285 E(BOND)=237.681 E(ANGL)=367.129 | | E(IMPR)=91.901 E(VDW )=23.854 E(CDIH)=36.939 E(NOE )=25.493 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1583.592 E(kin)=750.931 temperature=936.519 | | Etotal =832.661 grad(E)=64.267 E(BOND)=256.558 E(ANGL)=424.784 | | E(IMPR)=74.599 E(VDW )=27.111 E(CDIH)=38.151 E(NOE )=11.458 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1602.488 E(kin)=815.626 temperature=1017.204 | | Etotal =786.862 grad(E)=57.480 E(BOND)=193.089 E(ANGL)=403.815 | | E(IMPR)=93.435 E(VDW )=31.154 E(CDIH)=36.338 E(NOE )=29.031 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1616.817 E(kin)=785.596 temperature=979.752 | | Etotal =831.222 grad(E)=61.121 E(BOND)=250.944 E(ANGL)=410.247 | | E(IMPR)=77.332 E(VDW )=34.649 E(CDIH)=34.316 E(NOE )=23.733 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1610.759 E(kin)=794.356 temperature=990.677 | | Etotal =816.402 grad(E)=63.753 E(BOND)=262.421 E(ANGL)=367.213 | | E(IMPR)=74.982 E(VDW )=37.324 E(CDIH)=40.989 E(NOE )=33.473 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1611.238 E(kin)=805.872 temperature=1005.039 | | Etotal =805.366 grad(E)=63.123 E(BOND)=249.058 E(ANGL)=393.845 | | E(IMPR)=79.304 E(VDW )=36.884 E(CDIH)=31.660 E(NOE )=14.616 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1606.758 E(kin)=768.919 temperature=958.953 | | Etotal =837.839 grad(E)=63.352 E(BOND)=267.053 E(ANGL)=392.867 | | E(IMPR)=95.046 E(VDW )=33.541 E(CDIH)=29.981 E(NOE )=19.351 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1640.500 E(kin)=804.154 temperature=1002.897 | | Etotal =836.346 grad(E)=61.693 E(BOND)=222.594 E(ANGL)=438.925 | | E(IMPR)=93.680 E(VDW )=31.946 E(CDIH)=32.975 E(NOE )=16.226 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1606.336 E(kin)=808.719 temperature=1008.590 | | Etotal =797.617 grad(E)=60.918 E(BOND)=239.433 E(ANGL)=393.690 | | E(IMPR)=71.564 E(VDW )=30.426 E(CDIH)=31.261 E(NOE )=31.242 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1583.358 E(kin)=810.860 temperature=1011.260 | | Etotal =772.498 grad(E)=59.152 E(BOND)=241.570 E(ANGL)=351.914 | | E(IMPR)=84.388 E(VDW )=27.772 E(CDIH)=31.472 E(NOE )=35.382 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1574.097 E(kin)=806.542 temperature=1005.875 | | Etotal =767.555 grad(E)=59.323 E(BOND)=226.122 E(ANGL)=377.889 | | E(IMPR)=71.867 E(VDW )=25.148 E(CDIH)=34.792 E(NOE )=31.738 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1627.817 E(kin)=781.207 temperature=974.278 | | Etotal =846.610 grad(E)=63.099 E(BOND)=266.765 E(ANGL)=389.470 | | E(IMPR)=99.896 E(VDW )=22.814 E(CDIH)=38.220 E(NOE )=29.445 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1598.357 E(kin)=816.362 temperature=1018.121 | | Etotal =781.995 grad(E)=63.326 E(BOND)=250.234 E(ANGL)=364.457 | | E(IMPR)=84.499 E(VDW )=20.534 E(CDIH)=47.661 E(NOE )=14.609 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1610.536 E(kin)=806.059 temperature=1005.273 | | Etotal =804.476 grad(E)=61.278 E(BOND)=224.969 E(ANGL)=374.206 | | E(IMPR)=103.627 E(VDW )=19.524 E(CDIH)=54.552 E(NOE )=27.598 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1614.362 E(kin)=847.501 temperature=1056.956 | | Etotal =766.861 grad(E)=60.782 E(BOND)=240.270 E(ANGL)=351.337 | | E(IMPR)=79.487 E(VDW )=18.916 E(CDIH)=39.382 E(NOE )=37.471 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1623.160 E(kin)=777.514 temperature=969.673 | | Etotal =845.646 grad(E)=62.602 E(BOND)=272.472 E(ANGL)=376.437 | | E(IMPR)=102.760 E(VDW )=20.670 E(CDIH)=36.607 E(NOE )=36.701 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1672.680 E(kin)=823.916 temperature=1027.542 | | Etotal =848.765 grad(E)=63.443 E(BOND)=270.115 E(ANGL)=398.270 | | E(IMPR)=102.124 E(VDW )=21.788 E(CDIH)=31.113 E(NOE )=25.355 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1629.521 E(kin)=832.076 temperature=1037.719 | | Etotal =797.445 grad(E)=65.361 E(BOND)=272.982 E(ANGL)=354.691 | | E(IMPR)=89.906 E(VDW )=21.667 E(CDIH)=36.284 E(NOE )=21.915 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1600.897 E(kin)=824.913 temperature=1028.785 | | Etotal =775.985 grad(E)=63.836 E(BOND)=254.212 E(ANGL)=369.150 | | E(IMPR)=80.739 E(VDW )=17.157 E(CDIH)=37.374 E(NOE )=17.352 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1615.601 E(kin)=793.453 temperature=989.550 | | Etotal =822.148 grad(E)=62.748 E(BOND)=269.098 E(ANGL)=398.150 | | E(IMPR)=76.649 E(VDW )=15.580 E(CDIH)=38.827 E(NOE )=23.845 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1580.665 E(kin)=828.133 temperature=1032.802 | | Etotal =752.531 grad(E)=63.084 E(BOND)=246.655 E(ANGL)=344.234 | | E(IMPR)=69.928 E(VDW )=17.712 E(CDIH)=48.113 E(NOE )=25.889 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1614.555 E(kin)=789.158 temperature=984.195 | | Etotal =825.397 grad(E)=66.560 E(BOND)=257.587 E(ANGL)=405.314 | | E(IMPR)=76.239 E(VDW )=20.317 E(CDIH)=53.520 E(NOE )=12.419 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1626.221 E(kin)=820.442 temperature=1023.209 | | Etotal =805.779 grad(E)=62.634 E(BOND)=248.891 E(ANGL)=362.174 | | E(IMPR)=100.792 E(VDW )=19.089 E(CDIH)=59.180 E(NOE )=15.653 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1597.802 E(kin)=797.104 temperature=994.104 | | Etotal =800.699 grad(E)=66.732 E(BOND)=257.773 E(ANGL)=370.274 | | E(IMPR)=86.266 E(VDW )=19.169 E(CDIH)=51.924 E(NOE )=15.293 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1603.434 E(kin)=780.122 temperature=972.926 | | Etotal =823.311 grad(E)=66.952 E(BOND)=293.278 E(ANGL)=368.449 | | E(IMPR)=68.408 E(VDW )=18.721 E(CDIH)=48.246 E(NOE )=26.209 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1631.452 E(kin)=803.777 temperature=1002.426 | | Etotal =827.675 grad(E)=66.381 E(BOND)=248.814 E(ANGL)=425.869 | | E(IMPR)=85.340 E(VDW )=18.918 E(CDIH)=35.798 E(NOE )=12.936 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1632.757 E(kin)=820.201 temperature=1022.909 | | Etotal =812.556 grad(E)=63.664 E(BOND)=267.748 E(ANGL)=381.517 | | E(IMPR)=87.285 E(VDW )=19.735 E(CDIH)=35.511 E(NOE )=20.761 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1621.607 E(kin)=825.879 temperature=1029.990 | | Etotal =795.729 grad(E)=65.605 E(BOND)=279.054 E(ANGL)=369.554 | | E(IMPR)=71.512 E(VDW )=20.859 E(CDIH)=33.022 E(NOE )=21.729 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1631.887 E(kin)=782.261 temperature=975.593 | | Etotal =849.626 grad(E)=65.077 E(BOND)=278.937 E(ANGL)=404.050 | | E(IMPR)=96.360 E(VDW )=21.334 E(CDIH)=33.534 E(NOE )=15.410 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1623.273 E(kin)=820.007 temperature=1022.667 | | Etotal =803.267 grad(E)=65.004 E(BOND)=283.246 E(ANGL)=375.677 | | E(IMPR)=75.983 E(VDW )=20.081 E(CDIH)=34.351 E(NOE )=13.929 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1623.341 E(kin)=840.391 temperature=1048.089 | | Etotal =782.949 grad(E)=64.216 E(BOND)=268.653 E(ANGL)=350.337 | | E(IMPR)=87.655 E(VDW )=18.323 E(CDIH)=38.958 E(NOE )=19.023 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1638.428 E(kin)=805.361 temperature=1004.402 | | Etotal =833.067 grad(E)=66.485 E(BOND)=271.744 E(ANGL)=402.743 | | E(IMPR)=87.601 E(VDW )=17.278 E(CDIH)=36.926 E(NOE )=16.774 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1610.553 E(kin)=831.397 temperature=1036.872 | | Etotal =779.156 grad(E)=62.706 E(BOND)=244.034 E(ANGL)=378.133 | | E(IMPR)=89.276 E(VDW )=17.622 E(CDIH)=30.534 E(NOE )=19.557 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1635.361 E(kin)=766.244 temperature=955.617 | | Etotal =869.117 grad(E)=69.182 E(BOND)=303.577 E(ANGL)=403.613 | | E(IMPR)=94.254 E(VDW )=18.951 E(CDIH)=32.049 E(NOE )=16.671 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1594.374 E(kin)=798.103 temperature=995.350 | | Etotal =796.271 grad(E)=65.546 E(BOND)=265.783 E(ANGL)=369.939 | | E(IMPR)=88.814 E(VDW )=17.667 E(CDIH)=32.259 E(NOE )=21.809 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1642.027 E(kin)=826.055 temperature=1030.210 | | Etotal =815.972 grad(E)=64.998 E(BOND)=262.180 E(ANGL)=377.406 | | E(IMPR)=91.530 E(VDW )=19.425 E(CDIH)=33.989 E(NOE )=31.441 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1622.170 E(kin)=784.571 temperature=978.473 | | Etotal =837.599 grad(E)=65.290 E(BOND)=286.519 E(ANGL)=383.021 | | E(IMPR)=80.795 E(VDW )=19.502 E(CDIH)=41.881 E(NOE )=25.881 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1601.402 E(kin)=804.556 temperature=1003.398 | | Etotal =796.846 grad(E)=65.682 E(BOND)=273.377 E(ANGL)=368.502 | | E(IMPR)=76.992 E(VDW )=19.087 E(CDIH)=42.724 E(NOE )=16.165 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1616.343 E(kin)=766.918 temperature=956.457 | | Etotal =849.425 grad(E)=68.816 E(BOND)=292.748 E(ANGL)=390.863 | | E(IMPR)=79.619 E(VDW )=20.622 E(CDIH)=43.786 E(NOE )=21.787 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1647.650 E(kin)=773.902 temperature=965.168 | | Etotal =873.748 grad(E)=68.663 E(BOND)=310.172 E(ANGL)=358.811 | | E(IMPR)=113.008 E(VDW )=23.193 E(CDIH)=44.298 E(NOE )=24.266 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1624.224 E(kin)=832.419 temperature=1038.147 | | Etotal =791.805 grad(E)=65.711 E(BOND)=281.205 E(ANGL)=347.338 | | E(IMPR)=65.533 E(VDW )=23.561 E(CDIH)=33.686 E(NOE )=40.483 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1627.776 E(kin)=806.909 temperature=1006.332 | | Etotal =820.867 grad(E)=65.113 E(BOND)=234.963 E(ANGL)=422.649 | | E(IMPR)=86.253 E(VDW )=29.116 E(CDIH)=35.279 E(NOE )=12.607 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1624.456 E(kin)=770.686 temperature=961.157 | | Etotal =853.770 grad(E)=66.110 E(BOND)=252.359 E(ANGL)=428.965 | | E(IMPR)=82.362 E(VDW )=29.590 E(CDIH)=35.284 E(NOE )=25.211 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1634.427 E(kin)=827.386 temperature=1031.870 | | Etotal =807.041 grad(E)=64.630 E(BOND)=256.492 E(ANGL)=367.913 | | E(IMPR)=89.934 E(VDW )=31.274 E(CDIH)=38.148 E(NOE )=23.281 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1638.635 E(kin)=810.510 temperature=1010.824 | | Etotal =828.125 grad(E)=67.459 E(BOND)=276.318 E(ANGL)=376.897 | | E(IMPR)=87.078 E(VDW )=30.713 E(CDIH)=37.519 E(NOE )=19.599 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1626.495 E(kin)=826.342 temperature=1030.568 | | Etotal =800.153 grad(E)=63.433 E(BOND)=252.262 E(ANGL)=386.514 | | E(IMPR)=79.793 E(VDW )=29.090 E(CDIH)=33.643 E(NOE )=18.851 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1594.871 E(kin)=812.876 temperature=1013.774 | | Etotal =781.996 grad(E)=63.156 E(BOND)=241.378 E(ANGL)=390.559 | | E(IMPR)=80.172 E(VDW )=28.282 E(CDIH)=25.397 E(NOE )=16.207 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1626.764 E(kin)=817.918 temperature=1020.062 | | Etotal =808.846 grad(E)=64.701 E(BOND)=265.333 E(ANGL)=372.824 | | E(IMPR)=84.927 E(VDW )=27.522 E(CDIH)=33.310 E(NOE )=24.931 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1630.124 E(kin)=804.368 temperature=1003.163 | | Etotal =825.756 grad(E)=65.895 E(BOND)=273.190 E(ANGL)=387.668 | | E(IMPR)=81.598 E(VDW )=25.733 E(CDIH)=40.773 E(NOE )=16.794 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1635.791 E(kin)=807.580 temperature=1007.169 | | Etotal =828.211 grad(E)=67.501 E(BOND)=266.014 E(ANGL)=366.290 | | E(IMPR)=113.123 E(VDW )=24.927 E(CDIH)=39.633 E(NOE )=18.224 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1615.969 E(kin)=780.917 temperature=973.916 | | Etotal =835.052 grad(E)=66.278 E(BOND)=282.216 E(ANGL)=380.654 | | E(IMPR)=91.611 E(VDW )=22.895 E(CDIH)=36.748 E(NOE )=20.928 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1621.242 E(kin)=756.813 temperature=943.855 | | Etotal =864.429 grad(E)=70.677 E(BOND)=307.967 E(ANGL)=390.818 | | E(IMPR)=69.393 E(VDW )=22.267 E(CDIH)=45.657 E(NOE )=28.327 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1643.818 E(kin)=780.338 temperature=973.194 | | Etotal =863.481 grad(E)=64.955 E(BOND)=244.887 E(ANGL)=435.535 | | E(IMPR)=91.695 E(VDW )=19.901 E(CDIH)=45.033 E(NOE )=26.429 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1591.927 E(kin)=798.972 temperature=996.433 | | Etotal =792.956 grad(E)=65.550 E(BOND)=271.918 E(ANGL)=343.690 | | E(IMPR)=81.342 E(VDW )=17.289 E(CDIH)=48.001 E(NOE )=30.716 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1642.652 E(kin)=810.080 temperature=1010.286 | | Etotal =832.572 grad(E)=66.526 E(BOND)=226.546 E(ANGL)=415.944 | | E(IMPR)=92.717 E(VDW )=18.445 E(CDIH)=51.129 E(NOE )=27.792 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1647.352 E(kin)=845.890 temperature=1054.948 | | Etotal =801.462 grad(E)=65.056 E(BOND)=273.473 E(ANGL)=352.220 | | E(IMPR)=92.965 E(VDW )=19.716 E(CDIH)=47.394 E(NOE )=15.693 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1634.326 E(kin)=806.275 temperature=1005.542 | | Etotal =828.051 grad(E)=66.673 E(BOND)=263.736 E(ANGL)=386.707 | | E(IMPR)=102.089 E(VDW )=19.145 E(CDIH)=40.583 E(NOE )=15.791 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1614.827 E(kin)=808.017 temperature=1007.715 | | Etotal =806.810 grad(E)=64.768 E(BOND)=246.454 E(ANGL)=397.377 | | E(IMPR)=93.254 E(VDW )=19.734 E(CDIH)=32.093 E(NOE )=17.898 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1649.269 E(kin)=805.646 temperature=1004.757 | | Etotal =843.624 grad(E)=67.764 E(BOND)=283.619 E(ANGL)=389.859 | | E(IMPR)=98.365 E(VDW )=20.502 E(CDIH)=33.434 E(NOE )=17.845 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1642.441 E(kin)=781.081 temperature=974.121 | | Etotal =861.360 grad(E)=68.165 E(BOND)=294.348 E(ANGL)=397.418 | | E(IMPR)=88.069 E(VDW )=21.038 E(CDIH)=34.486 E(NOE )=26.001 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1620.286 E(kin)=838.222 temperature=1045.385 | | Etotal =782.064 grad(E)=63.002 E(BOND)=249.712 E(ANGL)=379.281 | | E(IMPR)=73.433 E(VDW )=21.347 E(CDIH)=34.005 E(NOE )=24.286 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1615.662 E(kin)=807.515 temperature=1007.088 | | Etotal =808.146 grad(E)=65.711 E(BOND)=268.778 E(ANGL)=374.711 | | E(IMPR)=85.650 E(VDW )=21.827 E(CDIH)=42.227 E(NOE )=14.953 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1618.561 E(kin)=818.625 temperature=1020.944 | | Etotal =799.935 grad(E)=65.056 E(BOND)=270.227 E(ANGL)=369.556 | | E(IMPR)=75.548 E(VDW )=21.805 E(CDIH)=39.030 E(NOE )=23.769 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1618.589 E(kin)=852.821 temperature=1063.591 | | Etotal =765.768 grad(E)=65.046 E(BOND)=267.477 E(ANGL)=359.339 | | E(IMPR)=67.793 E(VDW )=22.640 E(CDIH)=35.642 E(NOE )=12.877 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1622.601 E(kin)=746.418 temperature=930.891 | | Etotal =876.183 grad(E)=70.734 E(BOND)=307.758 E(ANGL)=407.635 | | E(IMPR)=86.579 E(VDW )=23.803 E(CDIH)=36.227 E(NOE )=14.180 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1619.864 E(kin)=838.244 temperature=1045.412 | | Etotal =781.619 grad(E)=64.726 E(BOND)=250.741 E(ANGL)=363.212 | | E(IMPR)=84.921 E(VDW )=24.745 E(CDIH)=35.306 E(NOE )=22.695 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1614.823 E(kin)=825.269 temperature=1029.230 | | Etotal =789.554 grad(E)=66.558 E(BOND)=264.516 E(ANGL)=369.278 | | E(IMPR)=73.583 E(VDW )=25.361 E(CDIH)=35.099 E(NOE )=21.716 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1632.502 E(kin)=810.883 temperature=1011.289 | | Etotal =821.619 grad(E)=67.124 E(BOND)=309.675 E(ANGL)=340.093 | | E(IMPR)=87.766 E(VDW )=26.870 E(CDIH)=39.517 E(NOE )=17.698 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1641.515 E(kin)=825.444 temperature=1029.448 | | Etotal =816.071 grad(E)=67.269 E(BOND)=262.532 E(ANGL)=407.132 | | E(IMPR)=76.330 E(VDW )=26.364 E(CDIH)=30.716 E(NOE )=12.998 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1632.614 E(kin)=803.000 temperature=1001.457 | | Etotal =829.614 grad(E)=67.416 E(BOND)=295.525 E(ANGL)=388.763 | | E(IMPR)=74.074 E(VDW )=25.020 E(CDIH)=33.467 E(NOE )=12.765 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1626.973 E(kin)=820.018 temperature=1022.681 | | Etotal =806.955 grad(E)=66.779 E(BOND)=275.546 E(ANGL)=387.403 | | E(IMPR)=77.232 E(VDW )=23.381 E(CDIH)=29.995 E(NOE )=13.399 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1621.288 E(kin)=809.959 temperature=1010.136 | | Etotal =811.329 grad(E)=69.026 E(BOND)=276.932 E(ANGL)=384.433 | | E(IMPR)=80.868 E(VDW )=21.504 E(CDIH)=31.403 E(NOE )=16.189 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1599.364 E(kin)=777.210 temperature=969.293 | | Etotal =822.155 grad(E)=66.955 E(BOND)=293.124 E(ANGL)=364.915 | | E(IMPR)=95.179 E(VDW )=19.885 E(CDIH)=31.349 E(NOE )=17.703 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1637.841 E(kin)=813.490 temperature=1014.540 | | Etotal =824.350 grad(E)=68.954 E(BOND)=281.817 E(ANGL)=391.302 | | E(IMPR)=74.401 E(VDW )=20.702 E(CDIH)=32.644 E(NOE )=23.484 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1623.223 E(kin)=857.936 temperature=1069.970 | | Etotal =765.287 grad(E)=65.299 E(BOND)=283.711 E(ANGL)=337.390 | | E(IMPR)=69.348 E(VDW )=19.150 E(CDIH)=38.887 E(NOE )=16.801 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1628.625 E(kin)=812.005 temperature=1012.688 | | Etotal =816.620 grad(E)=65.489 E(BOND)=268.274 E(ANGL)=407.899 | | E(IMPR)=66.607 E(VDW )=20.439 E(CDIH)=37.224 E(NOE )=16.178 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1632.834 E(kin)=813.994 temperature=1015.168 | | Etotal =818.841 grad(E)=66.311 E(BOND)=251.020 E(ANGL)=402.303 | | E(IMPR)=88.352 E(VDW )=19.569 E(CDIH)=34.684 E(NOE )=22.914 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1620.721 E(kin)=838.392 temperature=1045.597 | | Etotal =782.329 grad(E)=64.756 E(BOND)=298.136 E(ANGL)=316.873 | | E(IMPR)=85.927 E(VDW )=19.206 E(CDIH)=43.959 E(NOE )=18.227 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1608.439 E(kin)=819.404 temperature=1021.916 | | Etotal =789.035 grad(E)=65.814 E(BOND)=264.002 E(ANGL)=381.679 | | E(IMPR)=64.018 E(VDW )=18.502 E(CDIH)=43.404 E(NOE )=17.431 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1619.303 E(kin)=805.134 temperature=1004.119 | | Etotal =814.169 grad(E)=69.786 E(BOND)=299.248 E(ANGL)=350.105 | | E(IMPR)=84.301 E(VDW )=18.668 E(CDIH)=43.502 E(NOE )=18.344 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1614.368 E(kin)=868.855 temperature=1083.588 | | Etotal =745.513 grad(E)=63.869 E(BOND)=285.331 E(ANGL)=303.342 | | E(IMPR)=76.154 E(VDW )=21.877 E(CDIH)=42.714 E(NOE )=16.095 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1627.873 E(kin)=817.275 temperature=1019.261 | | Etotal =810.597 grad(E)=66.534 E(BOND)=296.731 E(ANGL)=357.030 | | E(IMPR)=89.939 E(VDW )=24.115 E(CDIH)=36.218 E(NOE )=6.565 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1620.830 E(kin)=780.845 temperature=973.827 | | Etotal =839.985 grad(E)=65.491 E(BOND)=280.526 E(ANGL)=402.284 | | E(IMPR)=89.403 E(VDW )=24.955 E(CDIH)=36.206 E(NOE )=6.610 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1647.703 E(kin)=836.921 temperature=1043.762 | | Etotal =810.782 grad(E)=64.953 E(BOND)=272.922 E(ANGL)=364.888 | | E(IMPR)=81.808 E(VDW )=26.393 E(CDIH)=40.591 E(NOE )=24.179 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1633.400 E(kin)=801.880 temperature=1000.061 | | Etotal =831.520 grad(E)=65.974 E(BOND)=299.684 E(ANGL)=392.043 | | E(IMPR)=70.558 E(VDW )=25.905 E(CDIH)=31.398 E(NOE )=11.931 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1658.787 E(kin)=799.710 temperature=997.354 | | Etotal =859.077 grad(E)=64.977 E(BOND)=246.162 E(ANGL)=424.309 | | E(IMPR)=100.313 E(VDW )=27.203 E(CDIH)=40.426 E(NOE )=20.663 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1628.757 E(kin)=833.554 temperature=1039.562 | | Etotal =795.203 grad(E)=62.833 E(BOND)=260.322 E(ANGL)=371.135 | | E(IMPR)=74.601 E(VDW )=28.215 E(CDIH)=37.062 E(NOE )=23.867 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1623.837 E(kin)=813.226 temperature=1014.211 | | Etotal =810.610 grad(E)=67.225 E(BOND)=264.657 E(ANGL)=393.224 | | E(IMPR)=73.651 E(VDW )=29.791 E(CDIH)=35.179 E(NOE )=14.108 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1644.448 E(kin)=760.496 temperature=948.448 | | Etotal =883.953 grad(E)=67.661 E(BOND)=275.557 E(ANGL)=424.093 | | E(IMPR)=90.240 E(VDW )=27.385 E(CDIH)=45.571 E(NOE )=21.107 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1629.187 E(kin)=817.470 temperature=1019.503 | | Etotal =811.717 grad(E)=69.890 E(BOND)=312.834 E(ANGL)=353.020 | | E(IMPR)=67.885 E(VDW )=25.189 E(CDIH)=41.332 E(NOE )=11.457 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1621.682 E(kin)=797.243 temperature=994.277 | | Etotal =824.439 grad(E)=69.668 E(BOND)=294.022 E(ANGL)=370.908 | | E(IMPR)=84.656 E(VDW )=22.671 E(CDIH)=35.924 E(NOE )=16.258 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1648.111 E(kin)=737.308 temperature=919.529 | | Etotal =910.804 grad(E)=70.187 E(BOND)=280.832 E(ANGL)=448.905 | | E(IMPR)=106.669 E(VDW )=20.546 E(CDIH)=39.143 E(NOE )=14.709 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1617.960 E(kin)=815.067 temperature=1016.507 | | Etotal =802.893 grad(E)=66.529 E(BOND)=278.997 E(ANGL)=356.194 | | E(IMPR)=91.230 E(VDW )=19.498 E(CDIH)=41.996 E(NOE )=14.979 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1600.084 E(kin)=786.162 temperature=980.458 | | Etotal =813.922 grad(E)=69.447 E(BOND)=298.939 E(ANGL)=353.818 | | E(IMPR)=102.767 E(VDW )=17.388 E(CDIH)=29.652 E(NOE )=11.358 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1588.982 E(kin)=787.732 temperature=982.416 | | Etotal =801.249 grad(E)=64.716 E(BOND)=239.859 E(ANGL)=410.727 | | E(IMPR)=91.503 E(VDW )=17.115 E(CDIH)=29.975 E(NOE )=12.069 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1599.181 E(kin)=790.206 temperature=985.501 | | Etotal =808.975 grad(E)=67.103 E(BOND)=304.843 E(ANGL)=375.665 | | E(IMPR)=68.684 E(VDW )=17.917 E(CDIH)=30.195 E(NOE )=11.671 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1608.923 E(kin)=823.786 temperature=1027.380 | | Etotal =785.137 grad(E)=66.468 E(BOND)=269.013 E(ANGL)=376.897 | | E(IMPR)=68.697 E(VDW )=19.052 E(CDIH)=29.437 E(NOE )=22.042 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1593.761 E(kin)=799.564 temperature=997.172 | | Etotal =794.197 grad(E)=68.313 E(BOND)=294.458 E(ANGL)=364.241 | | E(IMPR)=68.212 E(VDW )=21.128 E(CDIH)=25.628 E(NOE )=20.531 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1606.248 E(kin)=831.221 temperature=1036.653 | | Etotal =775.027 grad(E)=67.683 E(BOND)=275.001 E(ANGL)=355.159 | | E(IMPR)=77.027 E(VDW )=22.278 E(CDIH)=28.535 E(NOE )=17.027 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1594.379 E(kin)=845.612 temperature=1054.601 | | Etotal =748.767 grad(E)=62.769 E(BOND)=248.030 E(ANGL)=348.937 | | E(IMPR)=89.043 E(VDW )=22.348 E(CDIH)=27.907 E(NOE )=12.501 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1593.635 E(kin)=785.840 temperature=980.056 | | Etotal =807.796 grad(E)=68.420 E(BOND)=277.108 E(ANGL)=371.641 | | E(IMPR)=99.157 E(VDW )=22.106 E(CDIH)=24.363 E(NOE )=13.420 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1567.011 E(kin)=802.388 temperature=1000.694 | | Etotal =764.624 grad(E)=65.679 E(BOND)=260.665 E(ANGL)=349.822 | | E(IMPR)=98.537 E(VDW )=19.486 E(CDIH)=20.266 E(NOE )=15.848 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1597.061 E(kin)=763.912 temperature=952.709 | | Etotal =833.149 grad(E)=69.137 E(BOND)=284.320 E(ANGL)=401.879 | | E(IMPR)=85.930 E(VDW )=19.345 E(CDIH)=26.629 E(NOE )=15.045 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1585.340 E(kin)=782.046 temperature=975.325 | | Etotal =803.294 grad(E)=68.705 E(BOND)=304.953 E(ANGL)=361.624 | | E(IMPR)=88.666 E(VDW )=20.719 E(CDIH)=17.956 E(NOE )=9.374 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1599.856 E(kin)=774.818 temperature=966.311 | | Etotal =825.038 grad(E)=70.622 E(BOND)=283.801 E(ANGL)=400.689 | | E(IMPR)=77.423 E(VDW )=19.204 E(CDIH)=25.632 E(NOE )=18.289 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1586.803 E(kin)=804.177 temperature=1002.926 | | Etotal =782.625 grad(E)=68.093 E(BOND)=286.567 E(ANGL)=336.842 | | E(IMPR)=94.728 E(VDW )=18.784 E(CDIH)=24.076 E(NOE )=21.628 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1593.187 E(kin)=783.354 temperature=976.956 | | Etotal =809.833 grad(E)=70.460 E(BOND)=296.226 E(ANGL)=368.829 | | E(IMPR)=89.668 E(VDW )=20.395 E(CDIH)=28.144 E(NOE )=6.570 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1595.489 E(kin)=820.997 temperature=1023.902 | | Etotal =774.493 grad(E)=67.051 E(BOND)=264.195 E(ANGL)=367.411 | | E(IMPR)=72.719 E(VDW )=19.612 E(CDIH)=30.184 E(NOE )=20.371 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1593.276 E(kin)=781.744 temperature=974.948 | | Etotal =811.531 grad(E)=66.272 E(BOND)=275.684 E(ANGL)=373.469 | | E(IMPR)=101.606 E(VDW )=17.423 E(CDIH)=31.880 E(NOE )=11.468 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1596.781 E(kin)=797.428 temperature=994.508 | | Etotal =799.354 grad(E)=67.493 E(BOND)=282.219 E(ANGL)=366.655 | | E(IMPR)=81.844 E(VDW )=17.971 E(CDIH)=30.824 E(NOE )=19.841 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1597.252 E(kin)=820.019 temperature=1022.682 | | Etotal =777.233 grad(E)=65.457 E(BOND)=294.882 E(ANGL)=335.386 | | E(IMPR)=84.757 E(VDW )=16.872 E(CDIH)=33.942 E(NOE )=11.394 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1581.472 E(kin)=789.354 temperature=984.439 | | Etotal =792.118 grad(E)=67.385 E(BOND)=237.120 E(ANGL)=396.135 | | E(IMPR)=95.907 E(VDW )=16.997 E(CDIH)=32.754 E(NOE )=13.204 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1601.595 E(kin)=732.560 temperature=913.609 | | Etotal =869.035 grad(E)=68.587 E(BOND)=300.389 E(ANGL)=431.764 | | E(IMPR)=75.257 E(VDW )=17.738 E(CDIH)=25.252 E(NOE )=18.635 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1586.354 E(kin)=821.724 temperature=1024.808 | | Etotal =764.630 grad(E)=65.568 E(BOND)=235.947 E(ANGL)=393.739 | | E(IMPR)=82.038 E(VDW )=15.818 E(CDIH)=21.015 E(NOE )=16.074 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1602.141 E(kin)=760.763 temperature=948.781 | | Etotal =841.379 grad(E)=72.711 E(BOND)=306.835 E(ANGL)=372.128 | | E(IMPR)=98.591 E(VDW )=14.747 E(CDIH)=23.169 E(NOE )=25.909 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1590.744 E(kin)=809.563 temperature=1009.642 | | Etotal =781.181 grad(E)=67.941 E(BOND)=276.377 E(ANGL)=370.728 | | E(IMPR)=83.365 E(VDW )=14.100 E(CDIH)=16.397 E(NOE )=20.213 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1608.937 E(kin)=835.663 temperature=1042.192 | | Etotal =773.274 grad(E)=67.217 E(BOND)=301.970 E(ANGL)=352.035 | | E(IMPR)=69.238 E(VDW )=15.292 E(CDIH)=15.091 E(NOE )=19.648 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1601.244 E(kin)=791.783 temperature=987.467 | | Etotal =809.462 grad(E)=69.060 E(BOND)=327.985 E(ANGL)=333.524 | | E(IMPR)=102.431 E(VDW )=15.272 E(CDIH)=13.501 E(NOE )=16.749 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1554.832 E(kin)=851.434 temperature=1061.862 | | Etotal =703.398 grad(E)=62.358 E(BOND)=241.339 E(ANGL)=326.561 | | E(IMPR)=95.643 E(VDW )=15.661 E(CDIH)=13.397 E(NOE )=10.797 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1615.177 E(kin)=761.164 temperature=949.282 | | Etotal =854.012 grad(E)=70.540 E(BOND)=302.555 E(ANGL)=420.516 | | E(IMPR)=73.047 E(VDW )=18.159 E(CDIH)=18.860 E(NOE )=20.876 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1586.155 E(kin)=836.300 temperature=1042.987 | | Etotal =749.855 grad(E)=65.353 E(BOND)=262.078 E(ANGL)=350.977 | | E(IMPR)=80.347 E(VDW )=21.375 E(CDIH)=17.070 E(NOE )=18.010 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1610.822 E(kin)=779.471 temperature=972.113 | | Etotal =831.351 grad(E)=69.143 E(BOND)=306.774 E(ANGL)=389.973 | | E(IMPR)=76.263 E(VDW )=22.152 E(CDIH)=22.152 E(NOE )=14.036 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1618.295 E(kin)=740.380 temperature=923.361 | | Etotal =877.915 grad(E)=71.955 E(BOND)=317.184 E(ANGL)=408.768 | | E(IMPR)=80.518 E(VDW )=22.443 E(CDIH)=27.856 E(NOE )=21.146 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1618.526 E(kin)=837.754 temperature=1044.800 | | Etotal =780.772 grad(E)=68.515 E(BOND)=289.178 E(ANGL)=341.426 | | E(IMPR)=86.906 E(VDW )=23.649 E(CDIH)=21.820 E(NOE )=17.793 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1624.071 E(kin)=765.149 temperature=954.252 | | Etotal =858.922 grad(E)=73.536 E(BOND)=291.428 E(ANGL)=422.373 | | E(IMPR)=70.141 E(VDW )=22.263 E(CDIH)=26.185 E(NOE )=26.533 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1620.346 E(kin)=787.269 temperature=981.838 | | Etotal =833.077 grad(E)=68.542 E(BOND)=316.727 E(ANGL)=366.119 | | E(IMPR)=67.339 E(VDW )=22.149 E(CDIH)=28.927 E(NOE )=31.816 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1641.059 E(kin)=801.153 temperature=999.154 | | Etotal =839.906 grad(E)=69.514 E(BOND)=275.213 E(ANGL)=410.749 | | E(IMPR)=77.706 E(VDW )=21.448 E(CDIH)=30.674 E(NOE )=24.116 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1643.696 E(kin)=809.176 temperature=1009.160 | | Etotal =834.520 grad(E)=66.908 E(BOND)=273.211 E(ANGL)=387.289 | | E(IMPR)=92.508 E(VDW )=20.821 E(CDIH)=29.989 E(NOE )=30.702 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1659.324 E(kin)=801.786 temperature=999.943 | | Etotal =857.539 grad(E)=69.969 E(BOND)=281.074 E(ANGL)=430.408 | | E(IMPR)=73.123 E(VDW )=19.343 E(CDIH)=36.114 E(NOE )=17.477 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1648.124 E(kin)=835.661 temperature=1042.190 | | Etotal =812.464 grad(E)=70.279 E(BOND)=293.037 E(ANGL)=373.569 | | E(IMPR)=71.356 E(VDW )=18.983 E(CDIH)=36.769 E(NOE )=18.750 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1626.729 E(kin)=831.055 temperature=1036.446 | | Etotal =795.674 grad(E)=66.824 E(BOND)=244.511 E(ANGL)=395.422 | | E(IMPR)=92.312 E(VDW )=16.518 E(CDIH)=29.736 E(NOE )=17.175 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1629.379 E(kin)=840.629 temperature=1048.385 | | Etotal =788.750 grad(E)=63.974 E(BOND)=254.126 E(ANGL)=408.563 | | E(IMPR)=69.149 E(VDW )=15.802 E(CDIH)=27.843 E(NOE )=13.267 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1608.453 E(kin)=796.117 temperature=992.874 | | Etotal =812.335 grad(E)=67.451 E(BOND)=264.771 E(ANGL)=366.826 | | E(IMPR)=94.840 E(VDW )=16.109 E(CDIH)=24.785 E(NOE )=45.003 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1626.799 E(kin)=824.829 temperature=1028.681 | | Etotal =801.970 grad(E)=66.731 E(BOND)=258.924 E(ANGL)=392.325 | | E(IMPR)=57.780 E(VDW )=16.895 E(CDIH)=35.298 E(NOE )=40.749 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1619.199 E(kin)=771.827 temperature=962.580 | | Etotal =847.372 grad(E)=70.095 E(BOND)=288.710 E(ANGL)=412.235 | | E(IMPR)=87.245 E(VDW )=17.308 E(CDIH)=19.429 E(NOE )=22.446 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1635.450 E(kin)=819.847 temperature=1022.468 | | Etotal =815.603 grad(E)=65.056 E(BOND)=248.311 E(ANGL)=430.507 | | E(IMPR)=74.847 E(VDW )=19.590 E(CDIH)=25.907 E(NOE )=16.441 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1645.444 E(kin)=858.484 temperature=1070.654 | | Etotal =786.959 grad(E)=66.012 E(BOND)=276.888 E(ANGL)=359.482 | | E(IMPR)=80.743 E(VDW )=18.622 E(CDIH)=24.780 E(NOE )=26.445 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1629.866 E(kin)=825.757 temperature=1029.839 | | Etotal =804.109 grad(E)=66.470 E(BOND)=275.395 E(ANGL)=387.059 | | E(IMPR)=81.365 E(VDW )=18.678 E(CDIH)=18.677 E(NOE )=22.935 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1625.029 E(kin)=782.839 temperature=976.313 | | Etotal =842.190 grad(E)=70.151 E(BOND)=285.301 E(ANGL)=426.221 | | E(IMPR)=62.657 E(VDW )=20.684 E(CDIH)=13.889 E(NOE )=33.439 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1641.104 E(kin)=814.735 temperature=1016.092 | | Etotal =826.370 grad(E)=68.610 E(BOND)=285.870 E(ANGL)=376.581 | | E(IMPR)=76.904 E(VDW )=21.109 E(CDIH)=26.498 E(NOE )=39.408 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1612.214 E(kin)=811.259 temperature=1011.758 | | Etotal =800.955 grad(E)=66.839 E(BOND)=285.508 E(ANGL)=375.858 | | E(IMPR)=69.950 E(VDW )=21.665 E(CDIH)=16.114 E(NOE )=31.860 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1627.122 E(kin)=852.894 temperature=1063.682 | | Etotal =774.228 grad(E)=66.108 E(BOND)=260.751 E(ANGL)=367.868 | | E(IMPR)=76.934 E(VDW )=21.689 E(CDIH)=20.960 E(NOE )=26.025 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1618.255 E(kin)=797.818 temperature=994.995 | | Etotal =820.437 grad(E)=66.908 E(BOND)=282.420 E(ANGL)=372.077 | | E(IMPR)=95.727 E(VDW )=21.048 E(CDIH)=27.556 E(NOE )=21.609 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1621.151 E(kin)=808.978 temperature=1008.912 | | Etotal =812.174 grad(E)=68.059 E(BOND)=303.094 E(ANGL)=366.552 | | E(IMPR)=67.337 E(VDW )=22.432 E(CDIH)=28.879 E(NOE )=23.881 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1627.029 E(kin)=816.372 temperature=1018.134 | | Etotal =810.658 grad(E)=66.075 E(BOND)=278.572 E(ANGL)=385.496 | | E(IMPR)=84.730 E(VDW )=25.247 E(CDIH)=15.178 E(NOE )=21.434 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1606.498 E(kin)=781.553 temperature=974.710 | | Etotal =824.944 grad(E)=67.933 E(BOND)=294.012 E(ANGL)=382.791 | | E(IMPR)=74.782 E(VDW )=25.661 E(CDIH)=21.018 E(NOE )=26.680 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1626.149 E(kin)=819.586 temperature=1022.143 | | Etotal =806.563 grad(E)=67.294 E(BOND)=294.228 E(ANGL)=372.027 | | E(IMPR)=69.220 E(VDW )=26.538 E(CDIH)=20.720 E(NOE )=23.829 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1617.614 E(kin)=778.490 temperature=970.889 | | Etotal =839.124 grad(E)=70.068 E(BOND)=307.084 E(ANGL)=385.769 | | E(IMPR)=82.300 E(VDW )=27.621 E(CDIH)=11.002 E(NOE )=25.347 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1623.084 E(kin)=832.995 temperature=1038.865 | | Etotal =790.089 grad(E)=68.756 E(BOND)=256.406 E(ANGL)=389.927 | | E(IMPR)=79.333 E(VDW )=26.971 E(CDIH)=13.598 E(NOE )=23.853 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1597.908 E(kin)=788.170 temperature=982.962 | | Etotal =809.738 grad(E)=66.496 E(BOND)=278.679 E(ANGL)=404.754 | | E(IMPR)=66.643 E(VDW )=27.269 E(CDIH)=15.394 E(NOE )=17.000 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1643.937 E(kin)=820.235 temperature=1022.952 | | Etotal =823.702 grad(E)=69.565 E(BOND)=309.867 E(ANGL)=381.885 | | E(IMPR)=75.285 E(VDW )=25.842 E(CDIH)=14.865 E(NOE )=15.959 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1586.712 E(kin)=778.293 temperature=970.644 | | Etotal =808.419 grad(E)=66.560 E(BOND)=317.789 E(ANGL)=363.951 | | E(IMPR)=74.171 E(VDW )=23.630 E(CDIH)=16.533 E(NOE )=12.345 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1607.320 E(kin)=792.974 temperature=988.954 | | Etotal =814.346 grad(E)=69.006 E(BOND)=264.804 E(ANGL)=412.167 | | E(IMPR)=74.790 E(VDW )=20.744 E(CDIH)=16.071 E(NOE )=25.769 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1584.429 E(kin)=807.356 temperature=1006.890 | | Etotal =777.073 grad(E)=67.472 E(BOND)=282.586 E(ANGL)=374.043 | | E(IMPR)=65.035 E(VDW )=20.322 E(CDIH)=14.436 E(NOE )=20.650 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1616.470 E(kin)=793.689 temperature=989.845 | | Etotal =822.781 grad(E)=71.164 E(BOND)=289.826 E(ANGL)=389.411 | | E(IMPR)=94.390 E(VDW )=20.512 E(CDIH)=17.506 E(NOE )=11.137 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1581.325 E(kin)=832.296 temperature=1037.994 | | Etotal =749.029 grad(E)=64.269 E(BOND)=253.883 E(ANGL)=366.110 | | E(IMPR)=67.707 E(VDW )=20.720 E(CDIH)=17.533 E(NOE )=23.077 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1602.916 E(kin)=813.305 temperature=1014.310 | | Etotal =789.610 grad(E)=64.654 E(BOND)=276.495 E(ANGL)=376.751 | | E(IMPR)=74.668 E(VDW )=21.931 E(CDIH)=14.424 E(NOE )=25.341 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1627.823 E(kin)=825.028 temperature=1028.929 | | Etotal =802.795 grad(E)=70.246 E(BOND)=257.453 E(ANGL)=419.355 | | E(IMPR)=57.526 E(VDW )=22.014 E(CDIH)=25.623 E(NOE )=20.823 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1620.110 E(kin)=781.676 temperature=974.863 | | Etotal =838.434 grad(E)=71.809 E(BOND)=349.323 E(ANGL)=341.517 | | E(IMPR)=78.253 E(VDW )=23.542 E(CDIH)=28.357 E(NOE )=17.441 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1601.013 E(kin)=834.696 temperature=1040.986 | | Etotal =766.318 grad(E)=67.946 E(BOND)=287.082 E(ANGL)=336.176 | | E(IMPR)=75.521 E(VDW )=22.426 E(CDIH)=22.704 E(NOE )=22.408 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1619.902 E(kin)=809.797 temperature=1009.934 | | Etotal =810.105 grad(E)=67.416 E(BOND)=281.205 E(ANGL)=388.199 | | E(IMPR)=77.951 E(VDW )=19.936 E(CDIH)=21.064 E(NOE )=21.751 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1601.551 E(kin)=834.481 temperature=1040.719 | | Etotal =767.070 grad(E)=66.794 E(BOND)=284.236 E(ANGL)=363.296 | | E(IMPR)=62.260 E(VDW )=18.761 E(CDIH)=20.398 E(NOE )=18.118 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1615.511 E(kin)=799.318 temperature=996.865 | | Etotal =816.193 grad(E)=69.107 E(BOND)=242.736 E(ANGL)=437.616 | | E(IMPR)=89.124 E(VDW )=18.098 E(CDIH)=16.372 E(NOE )=12.247 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1615.351 E(kin)=818.993 temperature=1021.403 | | Etotal =796.358 grad(E)=66.776 E(BOND)=283.656 E(ANGL)=359.420 | | E(IMPR)=94.396 E(VDW )=17.038 E(CDIH)=15.855 E(NOE )=25.994 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1612.620 E(kin)=809.155 temperature=1009.134 | | Etotal =803.465 grad(E)=69.678 E(BOND)=298.273 E(ANGL)=372.127 | | E(IMPR)=83.150 E(VDW )=20.525 E(CDIH)=15.701 E(NOE )=13.689 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1600.279 E(kin)=788.490 temperature=983.361 | | Etotal =811.789 grad(E)=69.629 E(BOND)=280.068 E(ANGL)=393.330 | | E(IMPR)=85.742 E(VDW )=19.618 E(CDIH)=19.617 E(NOE )=13.412 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1614.760 E(kin)=775.398 temperature=967.034 | | Etotal =839.362 grad(E)=68.519 E(BOND)=309.921 E(ANGL)=381.710 | | E(IMPR)=79.202 E(VDW )=21.923 E(CDIH)=20.799 E(NOE )=25.808 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1641.331 E(kin)=834.915 temperature=1041.260 | | Etotal =806.417 grad(E)=65.905 E(BOND)=242.147 E(ANGL)=410.076 | | E(IMPR)=80.017 E(VDW )=22.305 E(CDIH)=25.906 E(NOE )=25.966 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1612.745 E(kin)=789.000 temperature=983.998 | | Etotal =823.745 grad(E)=69.371 E(BOND)=264.689 E(ANGL)=403.202 | | E(IMPR)=85.463 E(VDW )=24.091 E(CDIH)=26.509 E(NOE )=19.790 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1598.914 E(kin)=822.287 temperature=1025.511 | | Etotal =776.626 grad(E)=65.448 E(BOND)=274.485 E(ANGL)=362.778 | | E(IMPR)=78.337 E(VDW )=24.478 E(CDIH)=18.405 E(NOE )=18.143 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1608.996 E(kin)=856.838 temperature=1068.601 | | Etotal =752.158 grad(E)=65.312 E(BOND)=280.523 E(ANGL)=329.013 | | E(IMPR)=75.207 E(VDW )=23.547 E(CDIH)=20.246 E(NOE )=23.622 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1607.665 E(kin)=779.574 temperature=972.242 | | Etotal =828.091 grad(E)=68.250 E(BOND)=296.602 E(ANGL)=397.876 | | E(IMPR)=68.301 E(VDW )=24.195 E(CDIH)=19.784 E(NOE )=21.333 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1625.956 E(kin)=807.350 temperature=1006.882 | | Etotal =818.606 grad(E)=68.107 E(BOND)=279.243 E(ANGL)=372.865 | | E(IMPR)=85.931 E(VDW )=24.688 E(CDIH)=22.578 E(NOE )=33.302 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1619.475 E(kin)=745.354 temperature=929.564 | | Etotal =874.121 grad(E)=69.300 E(BOND)=282.433 E(ANGL)=427.323 | | E(IMPR)=92.670 E(VDW )=23.908 E(CDIH)=25.194 E(NOE )=22.593 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1621.577 E(kin)=781.396 temperature=974.514 | | Etotal =840.181 grad(E)=69.274 E(BOND)=330.032 E(ANGL)=351.051 | | E(IMPR)=80.753 E(VDW )=24.016 E(CDIH)=27.508 E(NOE )=26.820 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1626.988 E(kin)=795.450 temperature=992.041 | | Etotal =831.539 grad(E)=69.316 E(BOND)=294.130 E(ANGL)=360.971 | | E(IMPR)=103.043 E(VDW )=24.760 E(CDIH)=20.286 E(NOE )=28.349 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1598.946 E(kin)=832.152 temperature=1037.814 | | Etotal =766.793 grad(E)=65.782 E(BOND)=284.040 E(ANGL)=327.168 | | E(IMPR)=96.985 E(VDW )=23.281 E(CDIH)=16.825 E(NOE )=18.494 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1598.624 E(kin)=818.412 temperature=1020.678 | | Etotal =780.212 grad(E)=67.412 E(BOND)=298.522 E(ANGL)=353.583 | | E(IMPR)=80.162 E(VDW )=23.789 E(CDIH)=16.515 E(NOE )=7.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2868.668 E(kin)=823.593 temperature=1027.140 | | Etotal =2045.075 grad(E)=163.864 E(BOND)=261.709 E(ANGL)=903.558 | | E(IMPR)=819.640 E(VDW )=23.150 E(CDIH)=18.028 E(NOE )=18.990 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1811.204 E(kin)=832.351 temperature=1038.062 | | Etotal =978.853 grad(E)=107.858 E(BOND)=286.314 E(ANGL)=408.784 | | E(IMPR)=197.685 E(VDW )=23.158 E(CDIH)=27.969 E(NOE )=34.943 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1742.067 E(kin)=791.129 temperature=986.653 | | Etotal =950.938 grad(E)=110.796 E(BOND)=344.067 E(ANGL)=376.601 | | E(IMPR)=159.870 E(VDW )=22.127 E(CDIH)=25.257 E(NOE )=23.016 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1729.448 E(kin)=727.535 temperature=907.341 | | Etotal =1001.913 grad(E)=109.212 E(BOND)=302.129 E(ANGL)=438.881 | | E(IMPR)=198.867 E(VDW )=21.298 E(CDIH)=19.715 E(NOE )=21.023 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1729.083 E(kin)=855.706 temperature=1067.189 | | Etotal =873.377 grad(E)=102.677 E(BOND)=296.146 E(ANGL)=390.152 | | E(IMPR)=120.008 E(VDW )=19.781 E(CDIH)=19.977 E(NOE )=27.313 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1715.717 E(kin)=814.312 temperature=1015.565 | | Etotal =901.405 grad(E)=102.032 E(BOND)=300.295 E(ANGL)=393.003 | | E(IMPR)=150.678 E(VDW )=18.961 E(CDIH)=16.435 E(NOE )=22.034 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1739.257 E(kin)=740.909 temperature=924.020 | | Etotal =998.349 grad(E)=108.744 E(BOND)=289.566 E(ANGL)=442.554 | | E(IMPR)=194.654 E(VDW )=18.395 E(CDIH)=26.212 E(NOE )=26.970 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1729.189 E(kin)=814.282 temperature=1015.528 | | Etotal =914.907 grad(E)=106.910 E(BOND)=287.534 E(ANGL)=422.226 | | E(IMPR)=138.378 E(VDW )=18.993 E(CDIH)=27.529 E(NOE )=20.246 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1713.618 E(kin)=819.456 temperature=1021.980 | | Etotal =894.163 grad(E)=98.777 E(BOND)=271.179 E(ANGL)=428.600 | | E(IMPR)=139.302 E(VDW )=17.816 E(CDIH)=19.356 E(NOE )=17.910 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1716.669 E(kin)=821.911 temperature=1025.041 | | Etotal =894.758 grad(E)=99.848 E(BOND)=261.387 E(ANGL)=430.287 | | E(IMPR)=143.672 E(VDW )=16.871 E(CDIH)=18.821 E(NOE )=23.720 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1705.346 E(kin)=810.687 temperature=1011.043 | | Etotal =894.660 grad(E)=100.576 E(BOND)=308.343 E(ANGL)=420.700 | | E(IMPR)=117.290 E(VDW )=17.784 E(CDIH)=16.805 E(NOE )=13.737 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1734.856 E(kin)=792.166 temperature=987.946 | | Etotal =942.690 grad(E)=105.462 E(BOND)=294.141 E(ANGL)=453.565 | | E(IMPR)=129.181 E(VDW )=17.279 E(CDIH)=16.104 E(NOE )=32.419 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1697.521 E(kin)=786.489 temperature=980.866 | | Etotal =911.032 grad(E)=102.008 E(BOND)=343.284 E(ANGL)=390.107 | | E(IMPR)=113.774 E(VDW )=18.193 E(CDIH)=21.921 E(NOE )=23.754 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1709.087 E(kin)=811.770 temperature=1012.394 | | Etotal =897.318 grad(E)=104.239 E(BOND)=271.432 E(ANGL)=435.035 | | E(IMPR)=141.905 E(VDW )=16.984 E(CDIH)=15.425 E(NOE )=16.536 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1682.498 E(kin)=825.406 temperature=1029.401 | | Etotal =857.092 grad(E)=100.642 E(BOND)=288.313 E(ANGL)=380.328 | | E(IMPR)=137.650 E(VDW )=17.270 E(CDIH)=15.166 E(NOE )=18.365 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1699.346 E(kin)=812.056 temperature=1012.751 | | Etotal =887.290 grad(E)=97.618 E(BOND)=258.935 E(ANGL)=452.214 | | E(IMPR)=122.037 E(VDW )=17.065 E(CDIH)=16.209 E(NOE )=20.829 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1699.979 E(kin)=807.619 temperature=1007.218 | | Etotal =892.360 grad(E)=96.276 E(BOND)=297.973 E(ANGL)=415.199 | | E(IMPR)=115.151 E(VDW )=16.490 E(CDIH)=17.983 E(NOE )=29.565 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1695.198 E(kin)=821.291 temperature=1024.269 | | Etotal =873.907 grad(E)=98.949 E(BOND)=291.857 E(ANGL)=403.378 | | E(IMPR)=121.136 E(VDW )=16.029 E(CDIH)=22.497 E(NOE )=19.009 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1698.735 E(kin)=838.415 temperature=1045.624 | | Etotal =860.320 grad(E)=92.001 E(BOND)=267.183 E(ANGL)=400.095 | | E(IMPR)=124.063 E(VDW )=15.489 E(CDIH)=19.977 E(NOE )=33.515 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1686.870 E(kin)=827.210 temperature=1031.651 | | Etotal =859.659 grad(E)=95.019 E(BOND)=289.486 E(ANGL)=411.870 | | E(IMPR)=98.539 E(VDW )=16.280 E(CDIH)=19.488 E(NOE )=23.996 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1706.066 E(kin)=775.844 temperature=967.590 | | Etotal =930.222 grad(E)=99.955 E(BOND)=294.576 E(ANGL)=452.378 | | E(IMPR)=117.635 E(VDW )=16.423 E(CDIH)=17.344 E(NOE )=31.866 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1717.549 E(kin)=760.370 temperature=948.291 | | Etotal =957.180 grad(E)=101.345 E(BOND)=248.363 E(ANGL)=524.520 | | E(IMPR)=129.189 E(VDW )=16.765 E(CDIH)=18.634 E(NOE )=19.708 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1710.686 E(kin)=834.587 temperature=1040.851 | | Etotal =876.099 grad(E)=101.186 E(BOND)=282.592 E(ANGL)=421.348 | | E(IMPR)=112.962 E(VDW )=15.616 E(CDIH)=18.752 E(NOE )=24.829 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1715.359 E(kin)=801.726 temperature=999.869 | | Etotal =913.632 grad(E)=99.320 E(BOND)=304.968 E(ANGL)=400.781 | | E(IMPR)=139.359 E(VDW )=13.554 E(CDIH)=17.419 E(NOE )=37.551 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1727.552 E(kin)=793.445 temperature=989.541 | | Etotal =934.107 grad(E)=101.214 E(BOND)=279.358 E(ANGL)=446.849 | | E(IMPR)=127.112 E(VDW )=13.448 E(CDIH)=21.698 E(NOE )=45.641 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1700.996 E(kin)=780.673 temperature=973.613 | | Etotal =920.323 grad(E)=98.519 E(BOND)=357.330 E(ANGL)=385.478 | | E(IMPR)=110.613 E(VDW )=14.035 E(CDIH)=27.771 E(NOE )=25.095 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1704.996 E(kin)=814.569 temperature=1015.886 | | Etotal =890.426 grad(E)=96.772 E(BOND)=274.234 E(ANGL)=419.160 | | E(IMPR)=131.131 E(VDW )=13.436 E(CDIH)=31.413 E(NOE )=21.053 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1693.532 E(kin)=788.378 temperature=983.221 | | Etotal =905.155 grad(E)=97.744 E(BOND)=319.951 E(ANGL)=429.151 | | E(IMPR)=98.532 E(VDW )=14.744 E(CDIH)=27.336 E(NOE )=15.441 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1708.812 E(kin)=807.865 temperature=1007.525 | | Etotal =900.947 grad(E)=100.181 E(BOND)=290.457 E(ANGL)=391.968 | | E(IMPR)=141.963 E(VDW )=15.178 E(CDIH)=33.451 E(NOE )=27.930 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1713.049 E(kin)=766.328 temperature=955.722 | | Etotal =946.721 grad(E)=102.877 E(BOND)=306.386 E(ANGL)=459.200 | | E(IMPR)=113.303 E(VDW )=16.911 E(CDIH)=32.058 E(NOE )=18.864 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1725.499 E(kin)=772.033 temperature=962.837 | | Etotal =953.466 grad(E)=104.712 E(BOND)=310.385 E(ANGL)=459.560 | | E(IMPR)=120.636 E(VDW )=15.104 E(CDIH)=19.421 E(NOE )=28.359 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1708.683 E(kin)=840.422 temperature=1048.128 | | Etotal =868.261 grad(E)=97.102 E(BOND)=301.177 E(ANGL)=369.274 | | E(IMPR)=125.487 E(VDW )=14.222 E(CDIH)=20.233 E(NOE )=37.869 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1708.553 E(kin)=811.669 temperature=1012.268 | | Etotal =896.884 grad(E)=95.711 E(BOND)=319.964 E(ANGL)=393.207 | | E(IMPR)=120.945 E(VDW )=14.105 E(CDIH)=26.929 E(NOE )=21.735 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1722.875 E(kin)=781.880 temperature=975.117 | | Etotal =940.995 grad(E)=102.374 E(BOND)=332.133 E(ANGL)=413.767 | | E(IMPR)=131.760 E(VDW )=13.405 E(CDIH)=25.937 E(NOE )=23.994 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1709.160 E(kin)=844.726 temperature=1053.496 | | Etotal =864.433 grad(E)=102.301 E(BOND)=273.123 E(ANGL)=394.322 | | E(IMPR)=136.344 E(VDW )=13.037 E(CDIH)=16.939 E(NOE )=30.669 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1708.385 E(kin)=777.982 temperature=970.256 | | Etotal =930.402 grad(E)=102.567 E(BOND)=347.513 E(ANGL)=422.095 | | E(IMPR)=105.080 E(VDW )=12.802 E(CDIH)=19.147 E(NOE )=23.766 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1707.129 E(kin)=810.628 temperature=1010.971 | | Etotal =896.500 grad(E)=102.664 E(BOND)=296.885 E(ANGL)=425.045 | | E(IMPR)=116.565 E(VDW )=13.804 E(CDIH)=13.453 E(NOE )=30.748 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1695.601 E(kin)=815.627 temperature=1017.205 | | Etotal =879.974 grad(E)=100.282 E(BOND)=288.699 E(ANGL)=414.236 | | E(IMPR)=132.506 E(VDW )=15.322 E(CDIH)=12.558 E(NOE )=16.653 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1702.238 E(kin)=815.566 temperature=1017.129 | | Etotal =886.672 grad(E)=96.104 E(BOND)=297.957 E(ANGL)=443.580 | | E(IMPR)=92.141 E(VDW )=15.711 E(CDIH)=14.978 E(NOE )=22.305 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1708.458 E(kin)=809.208 temperature=1009.200 | | Etotal =899.249 grad(E)=99.059 E(BOND)=325.088 E(ANGL)=415.916 | | E(IMPR)=111.220 E(VDW )=16.999 E(CDIH)=13.403 E(NOE )=16.624 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1696.102 E(kin)=819.415 temperature=1021.929 | | Etotal =876.688 grad(E)=96.082 E(BOND)=258.879 E(ANGL)=427.099 | | E(IMPR)=125.382 E(VDW )=18.238 E(CDIH)=22.944 E(NOE )=24.146 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1713.196 E(kin)=804.067 temperature=1002.788 | | Etotal =909.129 grad(E)=102.345 E(BOND)=308.336 E(ANGL)=419.853 | | E(IMPR)=113.303 E(VDW )=18.769 E(CDIH)=22.537 E(NOE )=26.331 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1728.213 E(kin)=766.728 temperature=956.220 | | Etotal =961.485 grad(E)=101.089 E(BOND)=324.124 E(ANGL)=449.015 | | E(IMPR)=130.921 E(VDW )=20.747 E(CDIH)=14.469 E(NOE )=22.209 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1731.079 E(kin)=795.532 temperature=992.143 | | Etotal =935.547 grad(E)=99.659 E(BOND)=306.691 E(ANGL)=404.606 | | E(IMPR)=167.028 E(VDW )=21.448 E(CDIH)=13.851 E(NOE )=21.924 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1709.008 E(kin)=839.613 temperature=1047.119 | | Etotal =869.395 grad(E)=97.833 E(BOND)=301.636 E(ANGL)=391.589 | | E(IMPR)=122.811 E(VDW )=21.215 E(CDIH)=20.284 E(NOE )=11.862 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1688.444 E(kin)=795.497 temperature=992.099 | | Etotal =892.947 grad(E)=98.164 E(BOND)=286.425 E(ANGL)=422.868 | | E(IMPR)=125.420 E(VDW )=19.381 E(CDIH)=20.008 E(NOE )=18.844 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1721.084 E(kin)=791.195 temperature=986.734 | | Etotal =929.889 grad(E)=102.539 E(BOND)=324.010 E(ANGL)=418.798 | | E(IMPR)=127.291 E(VDW )=18.502 E(CDIH)=16.421 E(NOE )=24.867 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1692.689 E(kin)=793.441 temperature=989.536 | | Etotal =899.248 grad(E)=99.738 E(BOND)=288.636 E(ANGL)=424.927 | | E(IMPR)=134.085 E(VDW )=17.205 E(CDIH)=21.000 E(NOE )=13.395 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1668.602 E(kin)=799.516 temperature=997.112 | | Etotal =869.086 grad(E)=95.466 E(BOND)=327.055 E(ANGL)=360.981 | | E(IMPR)=127.394 E(VDW )=17.242 E(CDIH)=15.521 E(NOE )=20.892 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1687.931 E(kin)=784.588 temperature=978.495 | | Etotal =903.343 grad(E)=101.514 E(BOND)=288.395 E(ANGL)=419.250 | | E(IMPR)=142.232 E(VDW )=16.653 E(CDIH)=10.338 E(NOE )=26.475 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1675.365 E(kin)=776.780 temperature=968.757 | | Etotal =898.586 grad(E)=99.344 E(BOND)=259.477 E(ANGL)=456.925 | | E(IMPR)=132.061 E(VDW )=16.940 E(CDIH)=11.522 E(NOE )=21.660 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1677.832 E(kin)=821.547 temperature=1024.588 | | Etotal =856.285 grad(E)=97.193 E(BOND)=265.855 E(ANGL)=400.607 | | E(IMPR)=127.760 E(VDW )=15.390 E(CDIH)=11.872 E(NOE )=34.800 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1689.401 E(kin)=833.820 temperature=1039.895 | | Etotal =855.581 grad(E)=92.648 E(BOND)=300.820 E(ANGL)=412.275 | | E(IMPR)=84.157 E(VDW )=14.943 E(CDIH)=13.888 E(NOE )=29.498 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1691.828 E(kin)=768.113 temperature=957.948 | | Etotal =923.715 grad(E)=100.490 E(BOND)=291.358 E(ANGL)=461.826 | | E(IMPR)=102.708 E(VDW )=16.043 E(CDIH)=16.407 E(NOE )=35.375 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1683.501 E(kin)=792.243 temperature=988.041 | | Etotal =891.258 grad(E)=95.924 E(BOND)=329.625 E(ANGL)=423.243 | | E(IMPR)=83.935 E(VDW )=17.285 E(CDIH)=17.324 E(NOE )=19.847 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1687.820 E(kin)=786.606 temperature=981.011 | | Etotal =901.215 grad(E)=100.546 E(BOND)=325.617 E(ANGL)=399.416 | | E(IMPR)=120.657 E(VDW )=16.093 E(CDIH)=15.665 E(NOE )=23.767 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1677.795 E(kin)=798.162 temperature=995.424 | | Etotal =879.633 grad(E)=102.111 E(BOND)=317.062 E(ANGL)=389.671 | | E(IMPR)=104.701 E(VDW )=16.349 E(CDIH)=19.246 E(NOE )=32.603 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1698.422 E(kin)=786.491 temperature=980.868 | | Etotal =911.932 grad(E)=99.666 E(BOND)=303.185 E(ANGL)=428.174 | | E(IMPR)=112.203 E(VDW )=16.000 E(CDIH)=20.099 E(NOE )=32.271 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1712.501 E(kin)=803.914 temperature=1002.597 | | Etotal =908.587 grad(E)=100.980 E(BOND)=332.281 E(ANGL)=405.723 | | E(IMPR)=103.325 E(VDW )=16.473 E(CDIH)=19.610 E(NOE )=31.174 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1714.873 E(kin)=789.512 temperature=984.636 | | Etotal =925.360 grad(E)=103.080 E(BOND)=343.332 E(ANGL)=420.069 | | E(IMPR)=104.213 E(VDW )=15.995 E(CDIH)=17.596 E(NOE )=24.155 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1667.660 E(kin)=792.626 temperature=988.519 | | Etotal =875.034 grad(E)=94.997 E(BOND)=289.312 E(ANGL)=412.244 | | E(IMPR)=107.659 E(VDW )=15.600 E(CDIH)=17.419 E(NOE )=32.799 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1700.140 E(kin)=731.930 temperature=912.823 | | Etotal =968.210 grad(E)=104.439 E(BOND)=333.927 E(ANGL)=439.163 | | E(IMPR)=143.189 E(VDW )=16.340 E(CDIH)=25.214 E(NOE )=10.375 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1683.964 E(kin)=783.247 temperature=976.822 | | Etotal =900.717 grad(E)=100.464 E(BOND)=306.036 E(ANGL)=430.660 | | E(IMPR)=107.733 E(VDW )=16.958 E(CDIH)=27.872 E(NOE )=11.459 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1704.441 E(kin)=811.413 temperature=1011.949 | | Etotal =893.029 grad(E)=99.886 E(BOND)=330.890 E(ANGL)=385.191 | | E(IMPR)=114.824 E(VDW )=16.060 E(CDIH)=34.822 E(NOE )=11.242 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1695.989 E(kin)=783.763 temperature=977.466 | | Etotal =912.226 grad(E)=100.010 E(BOND)=280.002 E(ANGL)=428.204 | | E(IMPR)=133.103 E(VDW )=15.530 E(CDIH)=38.260 E(NOE )=17.126 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1710.802 E(kin)=818.985 temperature=1021.393 | | Etotal =891.817 grad(E)=100.055 E(BOND)=284.584 E(ANGL)=426.717 | | E(IMPR)=103.567 E(VDW )=16.341 E(CDIH)=38.104 E(NOE )=22.504 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1747.514 E(kin)=802.964 temperature=1001.412 | | Etotal =944.550 grad(E)=108.511 E(BOND)=309.166 E(ANGL)=433.482 | | E(IMPR)=116.073 E(VDW )=15.668 E(CDIH)=40.771 E(NOE )=29.389 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1706.068 E(kin)=831.682 temperature=1037.228 | | Etotal =874.386 grad(E)=98.323 E(BOND)=268.371 E(ANGL)=418.788 | | E(IMPR)=124.106 E(VDW )=15.875 E(CDIH)=29.246 E(NOE )=17.999 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1713.168 E(kin)=849.894 temperature=1059.941 | | Etotal =863.274 grad(E)=99.969 E(BOND)=280.488 E(ANGL)=400.429 | | E(IMPR)=119.195 E(VDW )=16.561 E(CDIH)=23.161 E(NOE )=23.439 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1706.224 E(kin)=758.854 temperature=946.401 | | Etotal =947.370 grad(E)=105.089 E(BOND)=285.259 E(ANGL)=463.597 | | E(IMPR)=140.772 E(VDW )=16.593 E(CDIH)=22.073 E(NOE )=19.077 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1705.209 E(kin)=798.953 temperature=996.410 | | Etotal =906.256 grad(E)=100.195 E(BOND)=301.513 E(ANGL)=434.276 | | E(IMPR)=100.955 E(VDW )=17.003 E(CDIH)=32.037 E(NOE )=20.471 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1708.908 E(kin)=802.823 temperature=1001.237 | | Etotal =906.085 grad(E)=102.391 E(BOND)=281.196 E(ANGL)=439.091 | | E(IMPR)=124.738 E(VDW )=16.487 E(CDIH)=28.355 E(NOE )=16.218 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1695.197 E(kin)=804.905 temperature=1003.834 | | Etotal =890.292 grad(E)=99.810 E(BOND)=288.390 E(ANGL)=420.983 | | E(IMPR)=124.061 E(VDW )=15.778 E(CDIH)=22.443 E(NOE )=18.638 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1732.914 E(kin)=779.677 temperature=972.370 | | Etotal =953.237 grad(E)=106.385 E(BOND)=300.566 E(ANGL)=444.586 | | E(IMPR)=134.690 E(VDW )=15.748 E(CDIH)=29.037 E(NOE )=28.610 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1732.316 E(kin)=778.805 temperature=971.283 | | Etotal =953.510 grad(E)=105.192 E(BOND)=286.913 E(ANGL)=463.506 | | E(IMPR)=136.040 E(VDW )=16.607 E(CDIH)=23.636 E(NOE )=26.809 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1720.409 E(kin)=791.313 temperature=986.881 | | Etotal =929.097 grad(E)=103.005 E(BOND)=337.599 E(ANGL)=393.289 | | E(IMPR)=139.180 E(VDW )=17.104 E(CDIH)=23.966 E(NOE )=17.958 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1731.643 E(kin)=780.024 temperature=972.803 | | Etotal =951.619 grad(E)=104.757 E(BOND)=346.964 E(ANGL)=424.749 | | E(IMPR)=108.119 E(VDW )=16.687 E(CDIH)=28.115 E(NOE )=26.985 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1706.128 E(kin)=816.146 temperature=1017.852 | | Etotal =889.983 grad(E)=99.161 E(BOND)=300.575 E(ANGL)=434.794 | | E(IMPR)=98.982 E(VDW )=17.182 E(CDIH)=17.153 E(NOE )=21.297 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1680.385 E(kin)=790.952 temperature=986.432 | | Etotal =889.432 grad(E)=100.424 E(BOND)=325.063 E(ANGL)=403.527 | | E(IMPR)=105.538 E(VDW )=16.926 E(CDIH)=16.775 E(NOE )=21.602 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1689.989 E(kin)=811.926 temperature=1012.589 | | Etotal =878.064 grad(E)=99.890 E(BOND)=302.407 E(ANGL)=412.053 | | E(IMPR)=107.013 E(VDW )=20.594 E(CDIH)=17.736 E(NOE )=18.260 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1700.695 E(kin)=839.245 temperature=1046.660 | | Etotal =861.450 grad(E)=99.903 E(BOND)=311.680 E(ANGL)=390.137 | | E(IMPR)=91.740 E(VDW )=21.165 E(CDIH)=18.301 E(NOE )=28.427 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1729.388 E(kin)=789.773 temperature=984.962 | | Etotal =939.614 grad(E)=103.093 E(BOND)=320.300 E(ANGL)=445.321 | | E(IMPR)=108.958 E(VDW )=23.633 E(CDIH)=18.590 E(NOE )=22.813 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1720.937 E(kin)=811.142 temperature=1011.612 | | Etotal =909.795 grad(E)=98.771 E(BOND)=305.959 E(ANGL)=436.749 | | E(IMPR)=101.387 E(VDW )=24.319 E(CDIH)=24.506 E(NOE )=16.876 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1713.983 E(kin)=810.276 temperature=1010.531 | | Etotal =903.707 grad(E)=98.867 E(BOND)=321.207 E(ANGL)=413.971 | | E(IMPR)=105.650 E(VDW )=24.720 E(CDIH)=23.667 E(NOE )=14.493 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1723.790 E(kin)=784.414 temperature=978.278 | | Etotal =939.376 grad(E)=100.694 E(BOND)=309.790 E(ANGL)=453.164 | | E(IMPR)=107.643 E(VDW )=23.991 E(CDIH)=22.899 E(NOE )=21.888 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1705.068 E(kin)=820.827 temperature=1023.690 | | Etotal =884.241 grad(E)=96.624 E(BOND)=279.523 E(ANGL)=413.465 | | E(IMPR)=123.842 E(VDW )=23.522 E(CDIH)=22.254 E(NOE )=21.635 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1724.369 E(kin)=785.722 temperature=979.909 | | Etotal =938.647 grad(E)=105.114 E(BOND)=296.817 E(ANGL)=455.371 | | E(IMPR)=123.248 E(VDW )=22.571 E(CDIH)=18.650 E(NOE )=21.990 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1695.824 E(kin)=799.414 temperature=996.985 | | Etotal =896.409 grad(E)=95.804 E(BOND)=310.139 E(ANGL)=402.212 | | E(IMPR)=132.981 E(VDW )=21.558 E(CDIH)=14.051 E(NOE )=15.469 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1703.283 E(kin)=809.336 temperature=1009.359 | | Etotal =893.947 grad(E)=99.166 E(BOND)=269.345 E(ANGL)=461.520 | | E(IMPR)=98.379 E(VDW )=22.521 E(CDIH)=15.772 E(NOE )=26.410 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1717.011 E(kin)=798.062 temperature=995.299 | | Etotal =918.949 grad(E)=100.941 E(BOND)=285.881 E(ANGL)=449.769 | | E(IMPR)=121.665 E(VDW )=24.971 E(CDIH)=15.213 E(NOE )=21.450 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1710.485 E(kin)=827.864 temperature=1032.467 | | Etotal =882.620 grad(E)=97.531 E(BOND)=272.072 E(ANGL)=446.136 | | E(IMPR)=105.630 E(VDW )=24.853 E(CDIH)=17.786 E(NOE )=16.143 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1700.012 E(kin)=790.528 temperature=985.903 | | Etotal =909.484 grad(E)=101.328 E(BOND)=286.340 E(ANGL)=433.389 | | E(IMPR)=129.953 E(VDW )=25.655 E(CDIH)=14.970 E(NOE )=19.178 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1702.629 E(kin)=796.237 temperature=993.023 | | Etotal =906.391 grad(E)=100.686 E(BOND)=320.407 E(ANGL)=426.213 | | E(IMPR)=104.122 E(VDW )=23.963 E(CDIH)=21.542 E(NOE )=10.146 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1712.703 E(kin)=783.166 temperature=976.722 | | Etotal =929.536 grad(E)=101.734 E(BOND)=342.401 E(ANGL)=394.612 | | E(IMPR)=132.426 E(VDW )=21.444 E(CDIH)=25.928 E(NOE )=12.727 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1709.771 E(kin)=832.928 temperature=1038.782 | | Etotal =876.843 grad(E)=99.715 E(BOND)=317.370 E(ANGL)=384.766 | | E(IMPR)=97.443 E(VDW )=19.849 E(CDIH)=34.831 E(NOE )=22.583 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1712.840 E(kin)=869.627 temperature=1084.551 | | Etotal =843.213 grad(E)=97.505 E(BOND)=247.275 E(ANGL)=395.141 | | E(IMPR)=130.222 E(VDW )=16.803 E(CDIH)=29.589 E(NOE )=24.182 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1709.049 E(kin)=770.534 temperature=960.967 | | Etotal =938.515 grad(E)=102.230 E(BOND)=324.992 E(ANGL)=436.851 | | E(IMPR)=120.268 E(VDW )=16.906 E(CDIH)=21.999 E(NOE )=17.498 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1694.883 E(kin)=786.989 temperature=981.489 | | Etotal =907.894 grad(E)=100.578 E(BOND)=326.629 E(ANGL)=415.196 | | E(IMPR)=106.486 E(VDW )=15.690 E(CDIH)=21.359 E(NOE )=22.533 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1693.700 E(kin)=781.397 temperature=974.515 | | Etotal =912.303 grad(E)=101.163 E(BOND)=276.213 E(ANGL)=456.568 | | E(IMPR)=119.215 E(VDW )=17.523 E(CDIH)=23.981 E(NOE )=18.803 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1725.008 E(kin)=803.711 temperature=1002.343 | | Etotal =921.298 grad(E)=99.538 E(BOND)=315.927 E(ANGL)=404.983 | | E(IMPR)=133.104 E(VDW )=16.692 E(CDIH)=20.380 E(NOE )=30.213 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1724.471 E(kin)=753.440 temperature=939.649 | | Etotal =971.031 grad(E)=101.903 E(BOND)=331.878 E(ANGL)=436.307 | | E(IMPR)=135.281 E(VDW )=15.726 E(CDIH)=22.867 E(NOE )=28.972 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1704.958 E(kin)=816.152 temperature=1017.859 | | Etotal =888.807 grad(E)=100.684 E(BOND)=275.360 E(ANGL)=439.670 | | E(IMPR)=117.520 E(VDW )=14.743 E(CDIH)=17.878 E(NOE )=23.635 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1685.276 E(kin)=830.621 temperature=1035.905 | | Etotal =854.654 grad(E)=97.442 E(BOND)=250.717 E(ANGL)=433.233 | | E(IMPR)=106.739 E(VDW )=15.860 E(CDIH)=22.822 E(NOE )=25.283 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1721.763 E(kin)=795.618 temperature=992.250 | | Etotal =926.145 grad(E)=103.353 E(BOND)=300.458 E(ANGL)=434.903 | | E(IMPR)=124.800 E(VDW )=16.305 E(CDIH)=23.103 E(NOE )=26.576 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1722.445 E(kin)=781.138 temperature=974.192 | | Etotal =941.307 grad(E)=103.610 E(BOND)=343.091 E(ANGL)=408.705 | | E(IMPR)=125.019 E(VDW )=19.173 E(CDIH)=26.298 E(NOE )=19.021 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1727.790 E(kin)=731.303 temperature=912.041 | | Etotal =996.487 grad(E)=105.686 E(BOND)=350.710 E(ANGL)=442.789 | | E(IMPR)=130.688 E(VDW )=21.281 E(CDIH)=25.823 E(NOE )=25.196 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1720.537 E(kin)=796.184 temperature=992.956 | | Etotal =924.353 grad(E)=100.810 E(BOND)=338.993 E(ANGL)=403.091 | | E(IMPR)=118.034 E(VDW )=22.446 E(CDIH)=21.220 E(NOE )=20.568 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1696.906 E(kin)=807.634 temperature=1007.237 | | Etotal =889.271 grad(E)=101.135 E(BOND)=306.386 E(ANGL)=402.049 | | E(IMPR)=123.550 E(VDW )=22.877 E(CDIH)=13.566 E(NOE )=20.842 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1693.162 E(kin)=820.042 temperature=1022.711 | | Etotal =873.120 grad(E)=102.737 E(BOND)=284.227 E(ANGL)=405.613 | | E(IMPR)=123.322 E(VDW )=21.632 E(CDIH)=11.950 E(NOE )=26.375 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1700.193 E(kin)=783.197 temperature=976.760 | | Etotal =916.996 grad(E)=102.805 E(BOND)=298.573 E(ANGL)=432.653 | | E(IMPR)=122.939 E(VDW )=19.710 E(CDIH)=13.636 E(NOE )=29.486 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1720.504 E(kin)=752.556 temperature=938.546 | | Etotal =967.948 grad(E)=106.320 E(BOND)=345.779 E(ANGL)=421.528 | | E(IMPR)=132.927 E(VDW )=19.780 E(CDIH)=18.144 E(NOE )=29.790 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1697.182 E(kin)=829.148 temperature=1034.067 | | Etotal =868.034 grad(E)=101.617 E(BOND)=287.377 E(ANGL)=394.979 | | E(IMPR)=124.285 E(VDW )=20.586 E(CDIH)=14.103 E(NOE )=26.703 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1727.484 E(kin)=795.188 temperature=991.714 | | Etotal =932.296 grad(E)=105.924 E(BOND)=316.171 E(ANGL)=404.281 | | E(IMPR)=126.485 E(VDW )=21.289 E(CDIH)=25.534 E(NOE )=38.536 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1728.027 E(kin)=786.446 temperature=980.812 | | Etotal =941.581 grad(E)=105.967 E(BOND)=290.978 E(ANGL)=460.498 | | E(IMPR)=116.588 E(VDW )=23.844 E(CDIH)=24.329 E(NOE )=25.343 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1726.524 E(kin)=800.076 temperature=997.811 | | Etotal =926.448 grad(E)=105.270 E(BOND)=269.375 E(ANGL)=460.828 | | E(IMPR)=129.305 E(VDW )=24.438 E(CDIH)=25.023 E(NOE )=17.480 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1703.842 E(kin)=817.265 temperature=1019.247 | | Etotal =886.578 grad(E)=101.782 E(BOND)=274.994 E(ANGL)=434.325 | | E(IMPR)=113.958 E(VDW )=23.091 E(CDIH)=19.904 E(NOE )=20.307 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1702.887 E(kin)=797.968 temperature=995.181 | | Etotal =904.920 grad(E)=101.990 E(BOND)=298.130 E(ANGL)=417.164 | | E(IMPR)=133.213 E(VDW )=22.941 E(CDIH)=21.170 E(NOE )=12.302 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1695.912 E(kin)=832.964 temperature=1038.827 | | Etotal =862.947 grad(E)=100.113 E(BOND)=290.271 E(ANGL)=390.385 | | E(IMPR)=125.045 E(VDW )=24.136 E(CDIH)=20.984 E(NOE )=12.127 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1706.144 E(kin)=796.686 temperature=993.583 | | Etotal =909.458 grad(E)=101.368 E(BOND)=317.074 E(ANGL)=374.511 | | E(IMPR)=145.005 E(VDW )=22.004 E(CDIH)=21.554 E(NOE )=29.309 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1711.999 E(kin)=777.138 temperature=969.204 | | Etotal =934.861 grad(E)=101.330 E(BOND)=324.037 E(ANGL)=406.464 | | E(IMPR)=134.463 E(VDW )=20.935 E(CDIH)=18.280 E(NOE )=30.681 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1705.170 E(kin)=813.468 temperature=1014.513 | | Etotal =891.701 grad(E)=100.257 E(BOND)=322.696 E(ANGL)=380.566 | | E(IMPR)=119.640 E(VDW )=21.706 E(CDIH)=20.460 E(NOE )=26.634 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1710.900 E(kin)=786.989 temperature=981.490 | | Etotal =923.911 grad(E)=101.864 E(BOND)=302.659 E(ANGL)=428.502 | | E(IMPR)=121.759 E(VDW )=21.705 E(CDIH)=21.862 E(NOE )=27.425 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1675.403 E(kin)=838.657 temperature=1045.927 | | Etotal =836.746 grad(E)=92.581 E(BOND)=307.990 E(ANGL)=366.051 | | E(IMPR)=93.185 E(VDW )=20.622 E(CDIH)=23.706 E(NOE )=25.193 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1680.245 E(kin)=802.103 temperature=1000.339 | | Etotal =878.142 grad(E)=98.685 E(BOND)=258.886 E(ANGL)=435.135 | | E(IMPR)=126.464 E(VDW )=21.403 E(CDIH)=20.342 E(NOE )=15.911 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1693.582 E(kin)=751.663 temperature=937.433 | | Etotal =941.919 grad(E)=103.571 E(BOND)=306.679 E(ANGL)=445.271 | | E(IMPR)=134.282 E(VDW )=21.606 E(CDIH)=24.779 E(NOE )=9.301 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1707.633 E(kin)=782.986 temperature=976.497 | | Etotal =924.647 grad(E)=106.033 E(BOND)=313.367 E(ANGL)=434.215 | | E(IMPR)=118.682 E(VDW )=20.508 E(CDIH)=24.108 E(NOE )=13.768 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1702.798 E(kin)=807.117 temperature=1006.591 | | Etotal =895.681 grad(E)=100.337 E(BOND)=283.093 E(ANGL)=398.212 | | E(IMPR)=140.833 E(VDW )=18.559 E(CDIH)=31.492 E(NOE )=23.493 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1694.766 E(kin)=866.918 temperature=1081.172 | | Etotal =827.848 grad(E)=98.580 E(BOND)=281.246 E(ANGL)=375.195 | | E(IMPR)=106.842 E(VDW )=18.868 E(CDIH)=29.033 E(NOE )=16.663 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1700.936 E(kin)=786.453 temperature=980.820 | | Etotal =914.484 grad(E)=100.633 E(BOND)=293.199 E(ANGL)=411.248 | | E(IMPR)=142.217 E(VDW )=20.046 E(CDIH)=31.081 E(NOE )=16.693 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1697.236 E(kin)=855.586 temperature=1067.040 | | Etotal =841.650 grad(E)=95.531 E(BOND)=272.343 E(ANGL)=398.238 | | E(IMPR)=102.936 E(VDW )=18.361 E(CDIH)=30.588 E(NOE )=19.185 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1718.610 E(kin)=820.967 temperature=1023.865 | | Etotal =897.643 grad(E)=101.300 E(BOND)=287.098 E(ANGL)=423.287 | | E(IMPR)=114.712 E(VDW )=18.192 E(CDIH)=26.738 E(NOE )=27.615 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1729.978 E(kin)=806.712 temperature=1006.087 | | Etotal =923.266 grad(E)=105.054 E(BOND)=305.200 E(ANGL)=418.425 | | E(IMPR)=134.369 E(VDW )=20.218 E(CDIH)=29.455 E(NOE )=15.598 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1722.704 E(kin)=818.475 temperature=1020.757 | | Etotal =904.229 grad(E)=102.554 E(BOND)=302.144 E(ANGL)=425.953 | | E(IMPR)=119.173 E(VDW )=20.778 E(CDIH)=26.113 E(NOE )=10.067 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1714.406 E(kin)=796.005 temperature=992.733 | | Etotal =918.401 grad(E)=102.950 E(BOND)=298.407 E(ANGL)=442.942 | | E(IMPR)=110.676 E(VDW )=19.976 E(CDIH)=30.533 E(NOE )=15.869 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2886.215 E(kin)=823.579 temperature=1027.122 | | Etotal =2062.636 grad(E)=114.753 E(BOND)=284.326 E(ANGL)=411.599 | | E(IMPR)=154.502 E(VDW )=15.765 E(CDIH)=1180.106 E(NOE )=16.338 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1550.911 E(kin)=763.677 temperature=952.416 | | Etotal =787.234 grad(E)=75.122 E(BOND)=180.227 E(ANGL)=321.864 | | E(IMPR)=85.162 E(VDW )=12.570 E(CDIH)=43.206 E(NOE )=144.205 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00254 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1555.134 E(kin)=763.677 temperature=952.416 | | Etotal =791.457 grad(E)=75.125 E(BOND)=180.227 E(ANGL)=321.864 | | E(IMPR)=85.162 E(VDW )=16.792 E(CDIH)=43.206 E(NOE )=144.205 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1390.158 E(kin)=704.514 temperature=878.631 | | Etotal =685.644 grad(E)=68.169 E(BOND)=167.786 E(ANGL)=310.986 | | E(IMPR)=58.935 E(VDW )=23.262 E(CDIH)=27.252 E(NOE )=97.422 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976256 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1398.382 E(kin)=704.514 temperature=878.631 | | Etotal =693.868 grad(E)=68.170 E(BOND)=167.786 E(ANGL)=310.986 | | E(IMPR)=58.935 E(VDW )=31.486 E(CDIH)=27.252 E(NOE )=97.422 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1392.528 E(kin)=679.277 temperature=847.157 | | Etotal =713.250 grad(E)=72.073 E(BOND)=165.581 E(ANGL)=343.634 | | E(IMPR)=69.344 E(VDW )=36.288 E(CDIH)=49.342 E(NOE )=49.059 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996656 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1405.565 E(kin)=679.277 temperature=847.157 | | Etotal =726.287 grad(E)=72.072 E(BOND)=165.581 E(ANGL)=343.634 | | E(IMPR)=69.344 E(VDW )=49.326 E(CDIH)=49.342 E(NOE )=49.059 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1310.814 E(kin)=670.447 temperature=836.145 | | Etotal =640.367 grad(E)=68.879 E(BOND)=158.995 E(ANGL)=262.659 | | E(IMPR)=79.349 E(VDW )=13.513 E(CDIH)=49.116 E(NOE )=76.735 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04518 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1314.742 E(kin)=670.447 temperature=836.145 | | Etotal =644.294 grad(E)=68.883 E(BOND)=158.995 E(ANGL)=262.659 | | E(IMPR)=79.349 E(VDW )=17.440 E(CDIH)=49.116 E(NOE )=76.735 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1220.363 E(kin)=592.398 temperature=738.806 | | Etotal =627.965 grad(E)=66.069 E(BOND)=158.307 E(ANGL)=276.010 | | E(IMPR)=68.814 E(VDW )=26.360 E(CDIH)=62.594 E(NOE )=35.879 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985075 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1228.729 E(kin)=592.398 temperature=738.806 | | Etotal =636.331 grad(E)=66.074 E(BOND)=158.307 E(ANGL)=276.010 | | E(IMPR)=68.814 E(VDW )=34.727 E(CDIH)=62.594 E(NOE )=35.879 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1203.977 E(kin)=540.235 temperature=673.752 | | Etotal =663.742 grad(E)=70.591 E(BOND)=164.858 E(ANGL)=292.315 | | E(IMPR)=79.359 E(VDW )=35.033 E(CDIH)=19.419 E(NOE )=72.759 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962502 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1215.262 E(kin)=540.235 temperature=673.752 | | Etotal =675.026 grad(E)=70.600 E(BOND)=164.858 E(ANGL)=292.315 | | E(IMPR)=79.359 E(VDW )=46.318 E(CDIH)=19.419 E(NOE )=72.759 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1127.915 E(kin)=544.937 temperature=679.616 | | Etotal =582.978 grad(E)=66.720 E(BOND)=175.791 E(ANGL)=211.636 | | E(IMPR)=64.371 E(VDW )=33.148 E(CDIH)=16.731 E(NOE )=81.301 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04556 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1138.005 E(kin)=544.937 temperature=679.616 | | Etotal =593.068 grad(E)=66.728 E(BOND)=175.791 E(ANGL)=211.636 | | E(IMPR)=64.371 E(VDW )=43.238 E(CDIH)=16.731 E(NOE )=81.301 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1061.648 E(kin)=465.899 temperature=581.044 | | Etotal =595.748 grad(E)=66.604 E(BOND)=148.726 E(ANGL)=243.220 | | E(IMPR)=69.193 E(VDW )=29.829 E(CDIH)=33.318 E(NOE )=71.463 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968406 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1069.967 E(kin)=465.899 temperature=581.044 | | Etotal =604.068 grad(E)=66.613 E(BOND)=148.726 E(ANGL)=243.220 | | E(IMPR)=69.193 E(VDW )=38.149 E(CDIH)=33.318 E(NOE )=71.463 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=985.940 E(kin)=437.253 temperature=545.318 | | Etotal =548.687 grad(E)=61.800 E(BOND)=133.633 E(ANGL)=234.537 | | E(IMPR)=47.018 E(VDW )=33.871 E(CDIH)=10.739 E(NOE )=88.889 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991487 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=995.217 E(kin)=437.253 temperature=545.318 | | Etotal =557.964 grad(E)=61.813 E(BOND)=133.633 E(ANGL)=234.537 | | E(IMPR)=47.018 E(VDW )=43.148 E(CDIH)=10.739 E(NOE )=88.889 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=906.116 E(kin)=400.995 temperature=500.098 | | Etotal =505.121 grad(E)=61.670 E(BOND)=127.800 E(ANGL)=213.825 | | E(IMPR)=49.534 E(VDW )=32.995 E(CDIH)=23.524 E(NOE )=57.443 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00020 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=913.804 E(kin)=400.995 temperature=500.098 | | Etotal =512.810 grad(E)=61.701 E(BOND)=127.800 E(ANGL)=213.825 | | E(IMPR)=49.534 E(VDW )=40.683 E(CDIH)=23.524 E(NOE )=57.443 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=834.706 E(kin)=351.561 temperature=438.448 | | Etotal =483.145 grad(E)=60.277 E(BOND)=111.755 E(ANGL)=193.653 | | E(IMPR)=59.694 E(VDW )=29.555 E(CDIH)=20.284 E(NOE )=68.204 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974329 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=840.731 E(kin)=351.561 temperature=438.448 | | Etotal =489.170 grad(E)=60.307 E(BOND)=111.755 E(ANGL)=193.653 | | E(IMPR)=59.694 E(VDW )=35.580 E(CDIH)=20.284 E(NOE )=68.204 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=770.120 E(kin)=325.440 temperature=405.871 | | Etotal =444.680 grad(E)=55.129 E(BOND)=108.001 E(ANGL)=175.910 | | E(IMPR)=46.990 E(VDW )=30.403 E(CDIH)=27.229 E(NOE )=56.147 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01468 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=776.009 E(kin)=325.440 temperature=405.871 | | Etotal =450.569 grad(E)=55.179 E(BOND)=108.001 E(ANGL)=175.910 | | E(IMPR)=46.990 E(VDW )=36.292 E(CDIH)=27.229 E(NOE )=56.147 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=662.466 E(kin)=269.161 temperature=335.683 | | Etotal =393.305 grad(E)=55.842 E(BOND)=101.243 E(ANGL)=143.336 | | E(IMPR)=47.327 E(VDW )=17.545 E(CDIH)=17.627 E(NOE )=66.227 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959094 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=663.595 E(kin)=269.161 temperature=335.683 | | Etotal =394.434 grad(E)=55.874 E(BOND)=101.243 E(ANGL)=143.336 | | E(IMPR)=47.327 E(VDW )=18.674 E(CDIH)=17.627 E(NOE )=66.227 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=594.439 E(kin)=239.268 temperature=298.402 | | Etotal =355.171 grad(E)=50.063 E(BOND)=75.814 E(ANGL)=141.607 | | E(IMPR)=32.622 E(VDW )=14.896 E(CDIH)=16.841 E(NOE )=73.391 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994673 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=594.600 E(kin)=239.268 temperature=298.402 | | Etotal =355.332 grad(E)=50.066 E(BOND)=75.814 E(ANGL)=141.607 | | E(IMPR)=32.622 E(VDW )=15.057 E(CDIH)=16.841 E(NOE )=73.391 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=509.984 E(kin)=200.590 temperature=250.165 | | Etotal =309.394 grad(E)=49.406 E(BOND)=72.886 E(ANGL)=110.987 | | E(IMPR)=29.680 E(VDW )=14.359 E(CDIH)=13.636 E(NOE )=67.845 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00066 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=509.547 E(kin)=200.590 temperature=250.165 | | Etotal =308.957 grad(E)=49.413 E(BOND)=72.886 E(ANGL)=110.987 | | E(IMPR)=29.680 E(VDW )=13.923 E(CDIH)=13.636 E(NOE )=67.845 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=433.590 E(kin)=160.509 temperature=200.177 | | Etotal =273.081 grad(E)=44.392 E(BOND)=57.619 E(ANGL)=96.433 | | E(IMPR)=22.956 E(VDW )=11.012 E(CDIH)=14.449 E(NOE )=70.611 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00089 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.608 E(kin)=160.509 temperature=200.177 | | Etotal =272.100 grad(E)=44.414 E(BOND)=57.619 E(ANGL)=96.433 | | E(IMPR)=22.956 E(VDW )=10.031 E(CDIH)=14.449 E(NOE )=70.611 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=354.746 E(kin)=118.687 temperature=148.020 | | Etotal =236.059 grad(E)=39.720 E(BOND)=44.721 E(ANGL)=87.933 | | E(IMPR)=21.874 E(VDW )=4.943 E(CDIH)=14.969 E(NOE )=61.619 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986802 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=353.584 E(kin)=118.687 temperature=148.020 | | Etotal =234.896 grad(E)=39.695 E(BOND)=44.721 E(ANGL)=87.933 | | E(IMPR)=21.874 E(VDW )=3.781 E(CDIH)=14.969 E(NOE )=61.619 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=271.332 E(kin)=78.205 temperature=97.533 | | Etotal =193.127 grad(E)=33.718 E(BOND)=33.236 E(ANGL)=61.178 | | E(IMPR)=15.073 E(VDW )=3.624 E(CDIH)=9.430 E(NOE )=70.587 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975328 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =139.271 grad(E)=2.947 E(BOND)=5.008 E(ANGL)=24.186 | | E(IMPR)=3.343 E(VDW )=26.948 E(CDIH)=11.151 E(NOE )=68.633 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =135.253 grad(E)=1.627 E(BOND)=4.890 E(ANGL)=22.422 | | E(IMPR)=3.310 E(VDW )=25.464 E(CDIH)=10.950 E(NOE )=68.217 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =133.573 grad(E)=1.323 E(BOND)=5.255 E(ANGL)=21.265 | | E(IMPR)=3.400 E(VDW )=24.767 E(CDIH)=10.094 E(NOE )=68.793 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =131.823 grad(E)=1.095 E(BOND)=5.088 E(ANGL)=22.166 | | E(IMPR)=3.078 E(VDW )=23.542 E(CDIH)=9.295 E(NOE )=68.655 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =130.339 grad(E)=1.537 E(BOND)=4.562 E(ANGL)=22.693 | | E(IMPR)=3.204 E(VDW )=22.012 E(CDIH)=10.083 E(NOE )=67.786 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =128.464 grad(E)=1.078 E(BOND)=4.584 E(ANGL)=22.689 | | E(IMPR)=3.171 E(VDW )=20.034 E(CDIH)=11.023 E(NOE )=66.963 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =126.894 grad(E)=1.176 E(BOND)=4.405 E(ANGL)=22.326 | | E(IMPR)=3.347 E(VDW )=18.803 E(CDIH)=11.234 E(NOE )=66.779 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =126.011 grad(E)=1.039 E(BOND)=4.478 E(ANGL)=21.980 | | E(IMPR)=3.390 E(VDW )=18.320 E(CDIH)=11.353 E(NOE )=66.490 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =125.222 grad(E)=0.869 E(BOND)=4.473 E(ANGL)=21.308 | | E(IMPR)=3.434 E(VDW )=18.641 E(CDIH)=11.364 E(NOE )=66.001 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =124.590 grad(E)=1.164 E(BOND)=4.369 E(ANGL)=21.432 | | E(IMPR)=3.346 E(VDW )=18.589 E(CDIH)=11.782 E(NOE )=65.073 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =123.921 grad(E)=0.926 E(BOND)=4.134 E(ANGL)=21.556 | | E(IMPR)=3.275 E(VDW )=18.589 E(CDIH)=11.859 E(NOE )=64.507 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =123.427 grad(E)=0.687 E(BOND)=4.217 E(ANGL)=21.523 | | E(IMPR)=3.283 E(VDW )=18.478 E(CDIH)=11.415 E(NOE )=64.511 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =123.139 grad(E)=0.604 E(BOND)=4.430 E(ANGL)=21.457 | | E(IMPR)=3.219 E(VDW )=18.587 E(CDIH)=11.225 E(NOE )=64.220 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =122.907 grad(E)=0.443 E(BOND)=4.379 E(ANGL)=21.212 | | E(IMPR)=3.168 E(VDW )=18.510 E(CDIH)=11.238 E(NOE )=64.399 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =122.731 grad(E)=0.486 E(BOND)=4.288 E(ANGL)=20.925 | | E(IMPR)=3.031 E(VDW )=18.485 E(CDIH)=11.287 E(NOE )=64.716 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =122.552 grad(E)=0.346 E(BOND)=4.161 E(ANGL)=20.699 | | E(IMPR)=2.978 E(VDW )=18.489 E(CDIH)=11.374 E(NOE )=64.851 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =122.412 grad(E)=0.395 E(BOND)=4.193 E(ANGL)=20.761 | | E(IMPR)=2.984 E(VDW )=18.336 E(CDIH)=11.406 E(NOE )=64.732 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =122.289 grad(E)=0.438 E(BOND)=4.269 E(ANGL)=20.803 | | E(IMPR)=3.063 E(VDW )=18.096 E(CDIH)=11.370 E(NOE )=64.690 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =122.146 grad(E)=0.366 E(BOND)=4.309 E(ANGL)=20.778 | | E(IMPR)=3.011 E(VDW )=18.053 E(CDIH)=11.410 E(NOE )=64.585 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =122.040 grad(E)=0.313 E(BOND)=4.264 E(ANGL)=20.862 | | E(IMPR)=3.015 E(VDW )=17.930 E(CDIH)=11.616 E(NOE )=64.352 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =121.949 grad(E)=0.324 E(BOND)=4.219 E(ANGL)=20.908 | | E(IMPR)=3.046 E(VDW )=17.862 E(CDIH)=11.803 E(NOE )=64.112 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =121.821 grad(E)=0.422 E(BOND)=4.258 E(ANGL)=20.873 | | E(IMPR)=3.056 E(VDW )=17.773 E(CDIH)=11.716 E(NOE )=64.145 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =121.713 grad(E)=0.365 E(BOND)=4.311 E(ANGL)=20.862 | | E(IMPR)=3.084 E(VDW )=17.721 E(CDIH)=11.626 E(NOE )=64.110 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =121.582 grad(E)=0.360 E(BOND)=4.180 E(ANGL)=20.660 | | E(IMPR)=3.118 E(VDW )=17.873 E(CDIH)=11.844 E(NOE )=63.907 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =121.438 grad(E)=0.498 E(BOND)=4.218 E(ANGL)=20.703 | | E(IMPR)=3.111 E(VDW )=17.747 E(CDIH)=12.103 E(NOE )=63.558 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =121.313 grad(E)=0.380 E(BOND)=4.148 E(ANGL)=20.768 | | E(IMPR)=3.157 E(VDW )=17.623 E(CDIH)=12.222 E(NOE )=63.395 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =121.228 grad(E)=0.291 E(BOND)=4.267 E(ANGL)=20.927 | | E(IMPR)=3.118 E(VDW )=17.527 E(CDIH)=12.141 E(NOE )=63.248 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =121.121 grad(E)=0.436 E(BOND)=4.352 E(ANGL)=20.941 | | E(IMPR)=3.104 E(VDW )=17.489 E(CDIH)=12.043 E(NOE )=63.191 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =121.008 grad(E)=0.366 E(BOND)=4.415 E(ANGL)=21.024 | | E(IMPR)=3.061 E(VDW )=17.444 E(CDIH)=12.118 E(NOE )=62.946 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =120.828 grad(E)=0.406 E(BOND)=4.295 E(ANGL)=21.015 | | E(IMPR)=3.125 E(VDW )=17.368 E(CDIH)=12.150 E(NOE )=62.875 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =120.697 grad(E)=0.384 E(BOND)=4.252 E(ANGL)=21.015 | | E(IMPR)=3.111 E(VDW )=17.297 E(CDIH)=12.060 E(NOE )=62.961 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =120.545 grad(E)=0.386 E(BOND)=4.253 E(ANGL)=20.990 | | E(IMPR)=3.021 E(VDW )=17.165 E(CDIH)=12.020 E(NOE )=63.096 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =120.373 grad(E)=0.425 E(BOND)=4.299 E(ANGL)=20.811 | | E(IMPR)=2.987 E(VDW )=17.205 E(CDIH)=12.186 E(NOE )=62.886 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =120.231 grad(E)=0.335 E(BOND)=4.308 E(ANGL)=20.673 | | E(IMPR)=3.036 E(VDW )=17.258 E(CDIH)=12.439 E(NOE )=62.518 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =120.134 grad(E)=0.283 E(BOND)=4.346 E(ANGL)=20.821 | | E(IMPR)=3.061 E(VDW )=17.104 E(CDIH)=12.517 E(NOE )=62.286 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =120.068 grad(E)=0.214 E(BOND)=4.297 E(ANGL)=20.970 | | E(IMPR)=3.047 E(VDW )=16.999 E(CDIH)=12.443 E(NOE )=62.312 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =120.013 grad(E)=0.258 E(BOND)=4.201 E(ANGL)=21.064 | | E(IMPR)=3.114 E(VDW )=16.925 E(CDIH)=12.321 E(NOE )=62.387 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =119.976 grad(E)=0.203 E(BOND)=4.218 E(ANGL)=21.101 | | E(IMPR)=3.120 E(VDW )=16.931 E(CDIH)=12.402 E(NOE )=62.205 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =119.948 grad(E)=0.178 E(BOND)=4.242 E(ANGL)=21.019 | | E(IMPR)=3.152 E(VDW )=16.951 E(CDIH)=12.555 E(NOE )=62.029 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =119.918 grad(E)=0.129 E(BOND)=4.245 E(ANGL)=20.870 | | E(IMPR)=3.120 E(VDW )=16.941 E(CDIH)=12.595 E(NOE )=62.147 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.053 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.053 E(NOE)= 40.139 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.854648E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.187 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.878 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.852 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.910 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.935 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.93491 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.395047E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.526 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.525606 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.379 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.378505 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_25.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_25.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 26.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.140443117E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.07056 -0.15152 -0.10412 ang. mom. [amu A/ps] : -7140.70194 -44913.50887 17143.14796 kin. ener. [Kcal/mol] : 1.24651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1647.029 E(kin)=867.501 temperature=1081.899 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1954.489 E(kin)=798.960 temperature=996.418 | | Etotal =1155.529 grad(E)=63.184 E(BOND)=249.494 E(ANGL)=396.150 | | E(IMPR)=75.090 E(VDW )=11.221 E(CDIH)=142.430 E(NOE )=281.145 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1867.393 E(kin)=828.356 temperature=1033.080 | | Etotal =1039.037 grad(E)=59.370 E(BOND)=232.184 E(ANGL)=393.405 | | E(IMPR)=78.578 E(VDW )=15.673 E(CDIH)=111.293 E(NOE )=207.903 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1811.010 E(kin)=820.158 temperature=1022.855 | | Etotal =990.852 grad(E)=59.694 E(BOND)=203.359 E(ANGL)=411.702 | | E(IMPR)=83.520 E(VDW )=17.855 E(CDIH)=100.087 E(NOE )=174.330 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1745.181 E(kin)=795.087 temperature=991.588 | | Etotal =950.094 grad(E)=56.401 E(BOND)=182.392 E(ANGL)=361.217 | | E(IMPR)=93.695 E(VDW )=21.030 E(CDIH)=93.021 E(NOE )=198.740 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1752.581 E(kin)=797.817 temperature=994.993 | | Etotal =954.764 grad(E)=56.701 E(BOND)=201.631 E(ANGL)=328.768 | | E(IMPR)=127.955 E(VDW )=21.103 E(CDIH)=98.309 E(NOE )=176.998 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1733.190 E(kin)=803.238 temperature=1001.755 | | Etotal =929.952 grad(E)=58.926 E(BOND)=213.061 E(ANGL)=376.950 | | E(IMPR)=77.124 E(VDW )=21.664 E(CDIH)=100.394 E(NOE )=140.759 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1675.664 E(kin)=802.258 temperature=1000.532 | | Etotal =873.405 grad(E)=53.889 E(BOND)=167.489 E(ANGL)=375.481 | | E(IMPR)=78.328 E(VDW )=24.628 E(CDIH)=97.132 E(NOE )=130.348 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1680.229 E(kin)=762.513 temperature=950.964 | | Etotal =917.715 grad(E)=57.930 E(BOND)=230.395 E(ANGL)=335.129 | | E(IMPR)=98.032 E(VDW )=26.290 E(CDIH)=69.779 E(NOE )=158.089 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1712.178 E(kin)=842.439 temperature=1050.644 | | Etotal =869.739 grad(E)=54.623 E(BOND)=193.439 E(ANGL)=344.521 | | E(IMPR)=77.210 E(VDW )=26.447 E(CDIH)=76.785 E(NOE )=151.336 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1743.535 E(kin)=835.367 temperature=1041.824 | | Etotal =908.168 grad(E)=54.177 E(BOND)=187.989 E(ANGL)=366.015 | | E(IMPR)=74.850 E(VDW )=20.636 E(CDIH)=110.209 E(NOE )=148.469 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1678.790 E(kin)=801.249 temperature=999.273 | | Etotal =877.541 grad(E)=58.552 E(BOND)=207.311 E(ANGL)=341.850 | | E(IMPR)=96.680 E(VDW )=15.666 E(CDIH)=87.825 E(NOE )=128.208 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1671.738 E(kin)=815.238 temperature=1016.720 | | Etotal =856.500 grad(E)=55.658 E(BOND)=195.304 E(ANGL)=346.672 | | E(IMPR)=69.678 E(VDW )=14.386 E(CDIH)=75.979 E(NOE )=154.481 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1637.529 E(kin)=804.040 temperature=1002.754 | | Etotal =833.489 grad(E)=57.242 E(BOND)=176.342 E(ANGL)=344.797 | | E(IMPR)=54.683 E(VDW )=14.700 E(CDIH)=107.627 E(NOE )=135.340 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1723.886 E(kin)=808.228 temperature=1007.978 | | Etotal =915.658 grad(E)=58.589 E(BOND)=222.996 E(ANGL)=355.285 | | E(IMPR)=82.469 E(VDW )=17.371 E(CDIH)=92.671 E(NOE )=144.866 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1662.627 E(kin)=787.204 temperature=981.757 | | Etotal =875.423 grad(E)=57.525 E(BOND)=197.821 E(ANGL)=363.202 | | E(IMPR)=89.087 E(VDW )=21.218 E(CDIH)=80.952 E(NOE )=123.143 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1667.579 E(kin)=806.523 temperature=1005.851 | | Etotal =861.057 grad(E)=56.448 E(BOND)=205.742 E(ANGL)=335.171 | | E(IMPR)=95.612 E(VDW )=19.085 E(CDIH)=84.806 E(NOE )=120.640 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1706.342 E(kin)=784.840 temperature=978.809 | | Etotal =921.501 grad(E)=59.395 E(BOND)=223.620 E(ANGL)=372.478 | | E(IMPR)=101.036 E(VDW )=17.457 E(CDIH)=86.443 E(NOE )=120.467 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1743.010 E(kin)=812.499 temperature=1013.304 | | Etotal =930.511 grad(E)=58.550 E(BOND)=208.086 E(ANGL)=398.781 | | E(IMPR)=86.196 E(VDW )=19.697 E(CDIH)=97.422 E(NOE )=120.328 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1726.496 E(kin)=797.172 temperature=994.189 | | Etotal =929.324 grad(E)=56.402 E(BOND)=189.970 E(ANGL)=393.842 | | E(IMPR)=122.773 E(VDW )=20.290 E(CDIH)=87.814 E(NOE )=114.635 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1692.307 E(kin)=842.115 temperature=1050.239 | | Etotal =850.192 grad(E)=58.260 E(BOND)=210.377 E(ANGL)=353.394 | | E(IMPR)=95.073 E(VDW )=20.487 E(CDIH)=75.450 E(NOE )=95.412 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1657.156 E(kin)=772.190 temperature=963.033 | | Etotal =884.966 grad(E)=57.130 E(BOND)=238.015 E(ANGL)=365.391 | | E(IMPR)=84.654 E(VDW )=19.757 E(CDIH)=88.927 E(NOE )=88.221 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1658.505 E(kin)=782.641 temperature=976.067 | | Etotal =875.864 grad(E)=56.268 E(BOND)=216.830 E(ANGL)=406.243 | | E(IMPR)=107.427 E(VDW )=20.411 E(CDIH)=88.250 E(NOE )=36.703 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1631.942 E(kin)=861.194 temperature=1074.034 | | Etotal =770.748 grad(E)=54.219 E(BOND)=197.237 E(ANGL)=362.675 | | E(IMPR)=68.612 E(VDW )=20.863 E(CDIH)=80.822 E(NOE )=40.539 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1651.632 E(kin)=780.976 temperature=973.990 | | Etotal =870.656 grad(E)=57.519 E(BOND)=229.638 E(ANGL)=406.928 | | E(IMPR)=93.809 E(VDW )=21.912 E(CDIH)=69.046 E(NOE )=49.322 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1641.408 E(kin)=760.103 temperature=947.959 | | Etotal =881.305 grad(E)=58.327 E(BOND)=222.721 E(ANGL)=421.317 | | E(IMPR)=98.154 E(VDW )=22.532 E(CDIH)=53.856 E(NOE )=62.725 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1623.795 E(kin)=824.387 temperature=1028.130 | | Etotal =799.407 grad(E)=55.621 E(BOND)=193.827 E(ANGL)=370.468 | | E(IMPR)=88.692 E(VDW )=24.236 E(CDIH)=57.600 E(NOE )=64.585 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1621.690 E(kin)=795.305 temperature=991.861 | | Etotal =826.385 grad(E)=57.528 E(BOND)=212.833 E(ANGL)=395.678 | | E(IMPR)=64.705 E(VDW )=23.081 E(CDIH)=55.522 E(NOE )=74.566 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1589.847 E(kin)=783.110 temperature=976.652 | | Etotal =806.737 grad(E)=58.794 E(BOND)=228.638 E(ANGL)=352.393 | | E(IMPR)=61.935 E(VDW )=25.458 E(CDIH)=60.122 E(NOE )=78.191 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1643.796 E(kin)=799.387 temperature=996.951 | | Etotal =844.409 grad(E)=58.822 E(BOND)=217.654 E(ANGL)=369.179 | | E(IMPR)=106.445 E(VDW )=30.697 E(CDIH)=55.709 E(NOE )=64.725 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1623.302 E(kin)=801.362 temperature=999.414 | | Etotal =821.940 grad(E)=60.577 E(BOND)=217.662 E(ANGL)=350.142 | | E(IMPR)=81.608 E(VDW )=40.129 E(CDIH)=76.582 E(NOE )=55.817 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1585.131 E(kin)=826.889 temperature=1031.250 | | Etotal =758.241 grad(E)=57.488 E(BOND)=193.672 E(ANGL)=323.320 | | E(IMPR)=84.767 E(VDW )=46.219 E(CDIH)=66.219 E(NOE )=44.044 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1560.849 E(kin)=784.063 temperature=977.840 | | Etotal =776.786 grad(E)=59.392 E(BOND)=236.698 E(ANGL)=332.625 | | E(IMPR)=85.927 E(VDW )=47.491 E(CDIH)=43.491 E(NOE )=30.554 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1574.639 E(kin)=836.461 temperature=1043.188 | | Etotal =738.179 grad(E)=58.210 E(BOND)=191.726 E(ANGL)=363.797 | | E(IMPR)=68.659 E(VDW )=47.370 E(CDIH)=43.176 E(NOE )=23.451 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1589.812 E(kin)=816.581 temperature=1018.395 | | Etotal =773.231 grad(E)=57.203 E(BOND)=198.131 E(ANGL)=359.346 | | E(IMPR)=88.270 E(VDW )=49.899 E(CDIH)=47.052 E(NOE )=30.533 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1573.697 E(kin)=782.994 temperature=976.507 | | Etotal =790.703 grad(E)=59.187 E(BOND)=243.403 E(ANGL)=319.860 | | E(IMPR)=104.065 E(VDW )=47.184 E(CDIH)=63.599 E(NOE )=12.593 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1570.706 E(kin)=771.570 temperature=962.259 | | Etotal =799.136 grad(E)=60.153 E(BOND)=233.152 E(ANGL)=346.119 | | E(IMPR)=94.323 E(VDW )=48.753 E(CDIH)=58.590 E(NOE )=18.198 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1590.140 E(kin)=776.544 temperature=968.463 | | Etotal =813.596 grad(E)=60.593 E(BOND)=210.965 E(ANGL)=384.039 | | E(IMPR)=82.697 E(VDW )=52.121 E(CDIH)=69.388 E(NOE )=14.385 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1587.272 E(kin)=806.794 temperature=1006.189 | | Etotal =780.479 grad(E)=60.438 E(BOND)=224.938 E(ANGL)=319.982 | | E(IMPR)=79.314 E(VDW )=55.262 E(CDIH)=69.992 E(NOE )=30.992 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1542.089 E(kin)=835.363 temperature=1041.818 | | Etotal =706.727 grad(E)=55.029 E(BOND)=196.488 E(ANGL)=300.379 | | E(IMPR)=62.475 E(VDW )=54.359 E(CDIH)=65.686 E(NOE )=27.340 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1553.252 E(kin)=817.565 temperature=1019.622 | | Etotal =735.687 grad(E)=56.498 E(BOND)=186.388 E(ANGL)=335.336 | | E(IMPR)=66.873 E(VDW )=54.410 E(CDIH)=64.202 E(NOE )=28.478 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1620.552 E(kin)=792.512 temperature=988.377 | | Etotal =828.040 grad(E)=59.782 E(BOND)=249.081 E(ANGL)=339.620 | | E(IMPR)=67.911 E(VDW )=57.839 E(CDIH)=61.937 E(NOE )=51.652 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1622.307 E(kin)=752.204 temperature=938.107 | | Etotal =870.103 grad(E)=63.724 E(BOND)=229.361 E(ANGL)=400.927 | | E(IMPR)=85.794 E(VDW )=60.647 E(CDIH)=46.309 E(NOE )=47.064 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1600.163 E(kin)=783.842 temperature=977.564 | | Etotal =816.321 grad(E)=61.600 E(BOND)=249.368 E(ANGL)=354.985 | | E(IMPR)=67.553 E(VDW )=56.911 E(CDIH)=52.430 E(NOE )=35.075 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1606.223 E(kin)=817.111 temperature=1019.056 | | Etotal =789.112 grad(E)=60.219 E(BOND)=220.232 E(ANGL)=381.731 | | E(IMPR)=55.126 E(VDW )=50.273 E(CDIH)=57.875 E(NOE )=23.876 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1573.173 E(kin)=788.533 temperature=983.415 | | Etotal =784.640 grad(E)=61.163 E(BOND)=251.894 E(ANGL)=333.829 | | E(IMPR)=70.670 E(VDW )=43.775 E(CDIH)=52.841 E(NOE )=31.631 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1555.976 E(kin)=803.590 temperature=1002.193 | | Etotal =752.386 grad(E)=59.468 E(BOND)=198.189 E(ANGL)=336.164 | | E(IMPR)=97.406 E(VDW )=42.742 E(CDIH)=45.096 E(NOE )=32.789 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1534.443 E(kin)=798.592 temperature=995.959 | | Etotal =735.851 grad(E)=59.973 E(BOND)=227.216 E(ANGL)=345.142 | | E(IMPR)=64.770 E(VDW )=42.418 E(CDIH)=32.852 E(NOE )=23.454 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1523.671 E(kin)=742.770 temperature=926.341 | | Etotal =780.901 grad(E)=61.831 E(BOND)=237.648 E(ANGL)=363.001 | | E(IMPR)=84.779 E(VDW )=38.717 E(CDIH)=35.327 E(NOE )=21.428 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1532.802 E(kin)=801.852 temperature=1000.026 | | Etotal =730.950 grad(E)=58.038 E(BOND)=190.538 E(ANGL)=364.618 | | E(IMPR)=70.067 E(VDW )=36.321 E(CDIH)=48.399 E(NOE )=21.006 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1526.349 E(kin)=837.895 temperature=1044.976 | | Etotal =688.454 grad(E)=57.530 E(BOND)=212.020 E(ANGL)=300.614 | | E(IMPR)=68.267 E(VDW )=34.848 E(CDIH)=52.560 E(NOE )=20.144 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1497.924 E(kin)=772.939 temperature=963.967 | | Etotal =724.985 grad(E)=58.539 E(BOND)=223.297 E(ANGL)=309.395 | | E(IMPR)=91.822 E(VDW )=32.152 E(CDIH)=44.901 E(NOE )=23.418 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1507.488 E(kin)=780.007 temperature=972.782 | | Etotal =727.481 grad(E)=61.858 E(BOND)=226.136 E(ANGL)=316.907 | | E(IMPR)=84.287 E(VDW )=28.853 E(CDIH)=44.998 E(NOE )=26.301 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1485.618 E(kin)=778.421 temperature=970.803 | | Etotal =707.197 grad(E)=60.152 E(BOND)=250.188 E(ANGL)=292.285 | | E(IMPR)=59.150 E(VDW )=24.654 E(CDIH)=54.372 E(NOE )=26.548 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1519.469 E(kin)=819.496 temperature=1022.030 | | Etotal =699.973 grad(E)=58.666 E(BOND)=200.817 E(ANGL)=332.314 | | E(IMPR)=68.295 E(VDW )=22.751 E(CDIH)=55.845 E(NOE )=19.952 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1515.269 E(kin)=769.820 temperature=960.078 | | Etotal =745.449 grad(E)=60.736 E(BOND)=236.553 E(ANGL)=346.323 | | E(IMPR)=71.744 E(VDW )=22.235 E(CDIH)=60.373 E(NOE )=8.221 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1510.391 E(kin)=823.118 temperature=1026.547 | | Etotal =687.273 grad(E)=56.608 E(BOND)=195.077 E(ANGL)=340.815 | | E(IMPR)=65.077 E(VDW )=20.498 E(CDIH)=55.438 E(NOE )=10.368 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1522.257 E(kin)=806.112 temperature=1005.338 | | Etotal =716.145 grad(E)=58.866 E(BOND)=230.172 E(ANGL)=338.981 | | E(IMPR)=51.478 E(VDW )=20.417 E(CDIH)=62.649 E(NOE )=12.449 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1521.907 E(kin)=760.712 temperature=948.718 | | Etotal =761.195 grad(E)=59.833 E(BOND)=235.753 E(ANGL)=353.553 | | E(IMPR)=68.470 E(VDW )=21.160 E(CDIH)=62.557 E(NOE )=19.703 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1559.958 E(kin)=826.349 temperature=1030.576 | | Etotal =733.609 grad(E)=57.530 E(BOND)=211.014 E(ANGL)=332.446 | | E(IMPR)=86.505 E(VDW )=21.409 E(CDIH)=57.445 E(NOE )=24.790 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1544.643 E(kin)=819.137 temperature=1021.583 | | Etotal =725.506 grad(E)=59.631 E(BOND)=213.458 E(ANGL)=332.612 | | E(IMPR)=64.727 E(VDW )=20.430 E(CDIH)=57.301 E(NOE )=36.979 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1513.965 E(kin)=823.411 temperature=1026.913 | | Etotal =690.553 grad(E)=57.783 E(BOND)=198.028 E(ANGL)=342.978 | | E(IMPR)=52.068 E(VDW )=19.325 E(CDIH)=54.352 E(NOE )=23.802 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1527.484 E(kin)=810.780 temperature=1011.160 | | Etotal =716.704 grad(E)=60.970 E(BOND)=210.135 E(ANGL)=351.974 | | E(IMPR)=71.357 E(VDW )=17.447 E(CDIH)=46.540 E(NOE )=19.251 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1526.835 E(kin)=782.355 temperature=975.711 | | Etotal =744.479 grad(E)=61.262 E(BOND)=223.924 E(ANGL)=346.927 | | E(IMPR)=75.233 E(VDW )=16.917 E(CDIH)=53.931 E(NOE )=27.547 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1552.949 E(kin)=803.615 temperature=1002.224 | | Etotal =749.334 grad(E)=61.045 E(BOND)=212.753 E(ANGL)=335.334 | | E(IMPR)=93.560 E(VDW )=15.231 E(CDIH)=55.938 E(NOE )=36.518 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1532.759 E(kin)=784.492 temperature=978.375 | | Etotal =748.267 grad(E)=61.674 E(BOND)=247.949 E(ANGL)=331.401 | | E(IMPR)=79.192 E(VDW )=14.729 E(CDIH)=44.404 E(NOE )=30.592 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1527.191 E(kin)=782.038 temperature=975.314 | | Etotal =745.153 grad(E)=58.321 E(BOND)=224.666 E(ANGL)=335.900 | | E(IMPR)=105.532 E(VDW )=15.010 E(CDIH)=40.217 E(NOE )=23.827 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1563.306 E(kin)=783.175 temperature=976.732 | | Etotal =780.131 grad(E)=62.879 E(BOND)=221.498 E(ANGL)=360.708 | | E(IMPR)=104.820 E(VDW )=16.026 E(CDIH)=44.691 E(NOE )=32.388 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1531.340 E(kin)=808.145 temperature=1007.874 | | Etotal =723.195 grad(E)=60.627 E(BOND)=226.679 E(ANGL)=314.587 | | E(IMPR)=83.948 E(VDW )=19.250 E(CDIH)=39.626 E(NOE )=39.104 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1555.475 E(kin)=795.808 temperature=992.488 | | Etotal =759.666 grad(E)=59.644 E(BOND)=222.306 E(ANGL)=363.094 | | E(IMPR)=74.123 E(VDW )=20.436 E(CDIH)=48.556 E(NOE )=31.152 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1565.752 E(kin)=830.306 temperature=1035.512 | | Etotal =735.446 grad(E)=58.721 E(BOND)=212.606 E(ANGL)=339.423 | | E(IMPR)=82.083 E(VDW )=22.049 E(CDIH)=49.912 E(NOE )=29.373 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1533.036 E(kin)=803.525 temperature=1002.112 | | Etotal =729.511 grad(E)=58.926 E(BOND)=228.080 E(ANGL)=337.124 | | E(IMPR)=73.927 E(VDW )=20.876 E(CDIH)=41.188 E(NOE )=28.314 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1543.382 E(kin)=793.534 temperature=989.652 | | Etotal =749.848 grad(E)=60.621 E(BOND)=229.147 E(ANGL)=376.942 | | E(IMPR)=63.989 E(VDW )=19.740 E(CDIH)=38.728 E(NOE )=21.301 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1530.629 E(kin)=766.117 temperature=955.459 | | Etotal =764.512 grad(E)=61.030 E(BOND)=242.166 E(ANGL)=361.520 | | E(IMPR)=81.989 E(VDW )=20.542 E(CDIH)=42.514 E(NOE )=15.781 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1547.789 E(kin)=788.979 temperature=983.971 | | Etotal =758.810 grad(E)=62.201 E(BOND)=238.775 E(ANGL)=356.783 | | E(IMPR)=70.967 E(VDW )=21.073 E(CDIH)=45.571 E(NOE )=25.639 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1585.821 E(kin)=810.746 temperature=1011.118 | | Etotal =775.075 grad(E)=61.077 E(BOND)=219.868 E(ANGL)=362.679 | | E(IMPR)=107.379 E(VDW )=21.088 E(CDIH)=54.804 E(NOE )=9.257 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1563.046 E(kin)=762.064 temperature=950.404 | | Etotal =800.982 grad(E)=63.437 E(BOND)=252.904 E(ANGL)=370.888 | | E(IMPR)=94.504 E(VDW )=20.060 E(CDIH)=46.905 E(NOE )=15.721 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1537.803 E(kin)=786.301 temperature=980.631 | | Etotal =751.502 grad(E)=60.730 E(BOND)=219.304 E(ANGL)=355.768 | | E(IMPR)=90.215 E(VDW )=17.697 E(CDIH)=37.024 E(NOE )=31.494 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1535.855 E(kin)=804.781 temperature=1003.678 | | Etotal =731.073 grad(E)=60.611 E(BOND)=224.102 E(ANGL)=360.018 | | E(IMPR)=82.381 E(VDW )=18.332 E(CDIH)=37.022 E(NOE )=9.218 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1525.601 E(kin)=802.938 temperature=1001.380 | | Etotal =722.663 grad(E)=58.369 E(BOND)=218.003 E(ANGL)=347.549 | | E(IMPR)=70.989 E(VDW )=18.991 E(CDIH)=46.033 E(NOE )=21.097 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1510.918 E(kin)=778.674 temperature=971.119 | | Etotal =732.244 grad(E)=61.161 E(BOND)=238.069 E(ANGL)=346.239 | | E(IMPR)=61.692 E(VDW )=18.674 E(CDIH)=42.632 E(NOE )=24.938 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1550.007 E(kin)=818.313 temperature=1020.554 | | Etotal =731.694 grad(E)=61.131 E(BOND)=229.843 E(ANGL)=330.020 | | E(IMPR)=77.859 E(VDW )=18.199 E(CDIH)=39.127 E(NOE )=36.646 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1485.039 E(kin)=789.261 temperature=984.323 | | Etotal =695.778 grad(E)=60.754 E(BOND)=255.725 E(ANGL)=292.728 | | E(IMPR)=68.184 E(VDW )=18.330 E(CDIH)=28.863 E(NOE )=31.949 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1517.595 E(kin)=786.302 temperature=980.632 | | Etotal =731.293 grad(E)=61.708 E(BOND)=234.105 E(ANGL)=336.130 | | E(IMPR)=77.583 E(VDW )=20.958 E(CDIH)=33.956 E(NOE )=28.562 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1521.282 E(kin)=833.001 temperature=1038.873 | | Etotal =688.281 grad(E)=60.487 E(BOND)=217.018 E(ANGL)=323.719 | | E(IMPR)=59.244 E(VDW )=21.467 E(CDIH)=49.211 E(NOE )=17.622 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1534.880 E(kin)=775.911 temperature=967.674 | | Etotal =758.969 grad(E)=60.666 E(BOND)=237.263 E(ANGL)=349.641 | | E(IMPR)=76.633 E(VDW )=21.901 E(CDIH)=52.684 E(NOE )=20.847 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1572.884 E(kin)=796.870 temperature=993.812 | | Etotal =776.014 grad(E)=63.717 E(BOND)=248.386 E(ANGL)=348.809 | | E(IMPR)=83.470 E(VDW )=21.552 E(CDIH)=55.844 E(NOE )=17.953 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1550.390 E(kin)=778.846 temperature=971.334 | | Etotal =771.544 grad(E)=63.428 E(BOND)=217.892 E(ANGL)=384.780 | | E(IMPR)=88.391 E(VDW )=19.966 E(CDIH)=44.067 E(NOE )=16.448 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1541.718 E(kin)=764.747 temperature=953.750 | | Etotal =776.972 grad(E)=62.362 E(BOND)=237.574 E(ANGL)=361.153 | | E(IMPR)=84.119 E(VDW )=19.918 E(CDIH)=39.854 E(NOE )=34.353 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1571.624 E(kin)=798.102 temperature=995.349 | | Etotal =773.522 grad(E)=63.547 E(BOND)=248.312 E(ANGL)=367.509 | | E(IMPR)=71.804 E(VDW )=18.913 E(CDIH)=29.353 E(NOE )=37.631 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1553.680 E(kin)=796.732 temperature=993.640 | | Etotal =756.948 grad(E)=61.783 E(BOND)=232.959 E(ANGL)=342.464 | | E(IMPR)=76.052 E(VDW )=17.747 E(CDIH)=47.667 E(NOE )=40.058 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1549.296 E(kin)=779.152 temperature=971.715 | | Etotal =770.145 grad(E)=64.159 E(BOND)=252.299 E(ANGL)=350.449 | | E(IMPR)=77.206 E(VDW )=17.460 E(CDIH)=43.105 E(NOE )=29.625 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1547.090 E(kin)=763.286 temperature=951.928 | | Etotal =783.804 grad(E)=63.652 E(BOND)=246.391 E(ANGL)=370.178 | | E(IMPR)=77.034 E(VDW )=16.109 E(CDIH)=53.264 E(NOE )=20.827 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1551.981 E(kin)=814.233 temperature=1015.466 | | Etotal =737.748 grad(E)=60.744 E(BOND)=221.178 E(ANGL)=356.748 | | E(IMPR)=73.012 E(VDW )=18.491 E(CDIH)=56.025 E(NOE )=12.294 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1560.619 E(kin)=832.453 temperature=1038.189 | | Etotal =728.165 grad(E)=64.455 E(BOND)=249.376 E(ANGL)=311.224 | | E(IMPR)=60.352 E(VDW )=20.565 E(CDIH)=66.815 E(NOE )=19.834 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1553.327 E(kin)=779.857 temperature=972.594 | | Etotal =773.470 grad(E)=64.408 E(BOND)=256.310 E(ANGL)=350.495 | | E(IMPR)=70.940 E(VDW )=21.197 E(CDIH)=57.230 E(NOE )=17.298 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1529.615 E(kin)=813.374 temperature=1014.395 | | Etotal =716.241 grad(E)=61.395 E(BOND)=243.296 E(ANGL)=318.174 | | E(IMPR)=73.663 E(VDW )=22.437 E(CDIH)=37.792 E(NOE )=20.879 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1546.536 E(kin)=830.923 temperature=1036.281 | | Etotal =715.612 grad(E)=62.270 E(BOND)=242.256 E(ANGL)=298.895 | | E(IMPR)=65.329 E(VDW )=23.378 E(CDIH)=52.122 E(NOE )=33.632 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1544.030 E(kin)=796.596 temperature=993.470 | | Etotal =747.434 grad(E)=62.677 E(BOND)=242.401 E(ANGL)=339.871 | | E(IMPR)=67.181 E(VDW )=21.514 E(CDIH)=60.539 E(NOE )=15.927 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1550.241 E(kin)=770.088 temperature=960.411 | | Etotal =780.153 grad(E)=63.171 E(BOND)=233.977 E(ANGL)=371.446 | | E(IMPR)=92.894 E(VDW )=19.933 E(CDIH)=40.317 E(NOE )=21.586 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1529.451 E(kin)=793.625 temperature=989.766 | | Etotal =735.826 grad(E)=60.743 E(BOND)=245.674 E(ANGL)=333.219 | | E(IMPR)=75.384 E(VDW )=19.599 E(CDIH)=41.145 E(NOE )=20.804 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1524.376 E(kin)=829.175 temperature=1034.101 | | Etotal =695.201 grad(E)=60.121 E(BOND)=223.125 E(ANGL)=317.772 | | E(IMPR)=54.305 E(VDW )=19.193 E(CDIH)=53.613 E(NOE )=27.192 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1535.812 E(kin)=783.929 temperature=977.673 | | Etotal =751.883 grad(E)=62.744 E(BOND)=237.567 E(ANGL)=350.283 | | E(IMPR)=82.003 E(VDW )=17.157 E(CDIH)=41.505 E(NOE )=23.369 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1570.493 E(kin)=812.292 temperature=1013.045 | | Etotal =758.201 grad(E)=62.301 E(BOND)=229.659 E(ANGL)=371.138 | | E(IMPR)=53.005 E(VDW )=16.745 E(CDIH)=49.423 E(NOE )=38.230 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1556.494 E(kin)=817.615 temperature=1019.684 | | Etotal =738.879 grad(E)=62.792 E(BOND)=223.431 E(ANGL)=347.233 | | E(IMPR)=71.842 E(VDW )=15.897 E(CDIH)=50.113 E(NOE )=30.363 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1568.119 E(kin)=794.789 temperature=991.217 | | Etotal =773.329 grad(E)=60.444 E(BOND)=223.166 E(ANGL)=376.549 | | E(IMPR)=94.533 E(VDW )=15.747 E(CDIH)=42.918 E(NOE )=20.417 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1562.744 E(kin)=842.049 temperature=1050.157 | | Etotal =720.695 grad(E)=60.939 E(BOND)=255.580 E(ANGL)=317.020 | | E(IMPR)=54.622 E(VDW )=18.261 E(CDIH)=49.774 E(NOE )=25.437 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1548.344 E(kin)=810.881 temperature=1011.286 | | Etotal =737.463 grad(E)=61.231 E(BOND)=229.003 E(ANGL)=351.166 | | E(IMPR)=61.750 E(VDW )=17.504 E(CDIH)=49.517 E(NOE )=28.524 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1564.270 E(kin)=753.583 temperature=939.827 | | Etotal =810.687 grad(E)=65.617 E(BOND)=270.865 E(ANGL)=367.732 | | E(IMPR)=82.229 E(VDW )=19.377 E(CDIH)=50.211 E(NOE )=20.273 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1544.920 E(kin)=804.041 temperature=1002.756 | | Etotal =740.879 grad(E)=59.255 E(BOND)=207.450 E(ANGL)=367.006 | | E(IMPR)=79.378 E(VDW )=20.693 E(CDIH)=52.130 E(NOE )=14.223 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1582.217 E(kin)=817.993 temperature=1020.155 | | Etotal =764.224 grad(E)=61.938 E(BOND)=238.652 E(ANGL)=341.416 | | E(IMPR)=77.007 E(VDW )=22.225 E(CDIH)=59.563 E(NOE )=25.361 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1571.571 E(kin)=755.780 temperature=942.567 | | Etotal =815.791 grad(E)=65.422 E(BOND)=273.269 E(ANGL)=375.227 | | E(IMPR)=78.157 E(VDW )=23.261 E(CDIH)=48.148 E(NOE )=17.729 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1541.068 E(kin)=803.886 temperature=1002.563 | | Etotal =737.182 grad(E)=60.931 E(BOND)=254.048 E(ANGL)=321.231 | | E(IMPR)=67.929 E(VDW )=24.617 E(CDIH)=43.613 E(NOE )=25.743 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1545.154 E(kin)=780.215 temperature=973.040 | | Etotal =764.940 grad(E)=64.231 E(BOND)=256.552 E(ANGL)=328.522 | | E(IMPR)=90.075 E(VDW )=22.087 E(CDIH)=42.059 E(NOE )=25.644 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1555.614 E(kin)=777.621 temperature=969.805 | | Etotal =777.993 grad(E)=64.590 E(BOND)=240.976 E(ANGL)=371.783 | | E(IMPR)=76.895 E(VDW )=23.358 E(CDIH)=43.339 E(NOE )=21.642 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1588.745 E(kin)=818.945 temperature=1021.343 | | Etotal =769.799 grad(E)=62.256 E(BOND)=235.366 E(ANGL)=368.864 | | E(IMPR)=84.896 E(VDW )=25.411 E(CDIH)=45.488 E(NOE )=9.774 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1542.920 E(kin)=796.818 temperature=993.747 | | Etotal =746.103 grad(E)=61.778 E(BOND)=242.058 E(ANGL)=360.880 | | E(IMPR)=71.072 E(VDW )=26.135 E(CDIH)=36.007 E(NOE )=9.950 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1575.348 E(kin)=860.566 temperature=1073.250 | | Etotal =714.783 grad(E)=58.759 E(BOND)=215.354 E(ANGL)=338.244 | | E(IMPR)=73.055 E(VDW )=27.999 E(CDIH)=41.097 E(NOE )=19.034 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1549.817 E(kin)=823.101 temperature=1026.526 | | Etotal =726.716 grad(E)=61.310 E(BOND)=256.577 E(ANGL)=306.673 | | E(IMPR)=77.990 E(VDW )=28.813 E(CDIH)=42.203 E(NOE )=14.459 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1542.180 E(kin)=826.830 temperature=1031.176 | | Etotal =715.350 grad(E)=62.362 E(BOND)=230.206 E(ANGL)=333.775 | | E(IMPR)=64.066 E(VDW )=26.345 E(CDIH)=40.594 E(NOE )=20.364 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1567.691 E(kin)=863.209 temperature=1076.546 | | Etotal =704.482 grad(E)=57.048 E(BOND)=202.689 E(ANGL)=322.986 | | E(IMPR)=86.852 E(VDW )=25.900 E(CDIH)=36.186 E(NOE )=29.869 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1593.697 E(kin)=799.873 temperature=997.557 | | Etotal =793.824 grad(E)=62.395 E(BOND)=238.141 E(ANGL)=379.965 | | E(IMPR)=78.646 E(VDW )=25.944 E(CDIH)=40.732 E(NOE )=30.395 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1566.724 E(kin)=821.241 temperature=1024.207 | | Etotal =745.483 grad(E)=58.198 E(BOND)=206.504 E(ANGL)=341.394 | | E(IMPR)=100.454 E(VDW )=28.501 E(CDIH)=44.281 E(NOE )=24.349 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1566.662 E(kin)=763.207 temperature=951.830 | | Etotal =803.455 grad(E)=66.635 E(BOND)=263.161 E(ANGL)=357.639 | | E(IMPR)=92.733 E(VDW )=32.774 E(CDIH)=38.121 E(NOE )=19.027 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1579.097 E(kin)=786.312 temperature=980.645 | | Etotal =792.785 grad(E)=60.236 E(BOND)=223.338 E(ANGL)=396.613 | | E(IMPR)=93.744 E(VDW )=34.883 E(CDIH)=27.505 E(NOE )=16.701 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1573.170 E(kin)=792.273 temperature=988.079 | | Etotal =780.897 grad(E)=62.425 E(BOND)=276.787 E(ANGL)=354.208 | | E(IMPR)=69.916 E(VDW )=35.693 E(CDIH)=34.417 E(NOE )=9.877 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1575.722 E(kin)=771.147 temperature=961.732 | | Etotal =804.575 grad(E)=65.001 E(BOND)=251.870 E(ANGL)=394.606 | | E(IMPR)=71.359 E(VDW )=36.758 E(CDIH)=27.035 E(NOE )=22.946 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1563.527 E(kin)=806.947 temperature=1006.380 | | Etotal =756.580 grad(E)=59.614 E(BOND)=236.686 E(ANGL)=350.314 | | E(IMPR)=82.799 E(VDW )=34.075 E(CDIH)=33.307 E(NOE )=19.398 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1570.804 E(kin)=805.914 temperature=1005.091 | | Etotal =764.891 grad(E)=62.975 E(BOND)=244.978 E(ANGL)=360.524 | | E(IMPR)=66.833 E(VDW )=33.708 E(CDIH)=35.195 E(NOE )=23.651 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1554.245 E(kin)=797.142 temperature=994.151 | | Etotal =757.103 grad(E)=62.453 E(BOND)=218.385 E(ANGL)=349.213 | | E(IMPR)=98.640 E(VDW )=33.560 E(CDIH)=41.008 E(NOE )=16.297 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1582.624 E(kin)=772.866 temperature=963.876 | | Etotal =809.758 grad(E)=62.769 E(BOND)=256.599 E(ANGL)=355.855 | | E(IMPR)=81.277 E(VDW )=34.421 E(CDIH)=60.862 E(NOE )=20.744 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1578.149 E(kin)=791.414 temperature=987.008 | | Etotal =786.735 grad(E)=62.427 E(BOND)=231.780 E(ANGL)=382.825 | | E(IMPR)=77.572 E(VDW )=33.856 E(CDIH)=46.753 E(NOE )=13.949 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1581.098 E(kin)=816.822 temperature=1018.695 | | Etotal =764.276 grad(E)=62.173 E(BOND)=244.752 E(ANGL)=343.462 | | E(IMPR)=75.081 E(VDW )=34.370 E(CDIH)=55.107 E(NOE )=11.504 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1608.091 E(kin)=737.897 temperature=920.264 | | Etotal =870.194 grad(E)=67.013 E(BOND)=274.590 E(ANGL)=379.400 | | E(IMPR)=101.162 E(VDW )=35.762 E(CDIH)=56.680 E(NOE )=22.600 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1596.069 E(kin)=800.036 temperature=997.761 | | Etotal =796.033 grad(E)=63.135 E(BOND)=232.623 E(ANGL)=360.956 | | E(IMPR)=99.713 E(VDW )=36.449 E(CDIH)=50.662 E(NOE )=15.630 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1594.216 E(kin)=793.653 temperature=989.800 | | Etotal =800.563 grad(E)=64.160 E(BOND)=265.741 E(ANGL)=349.978 | | E(IMPR)=69.609 E(VDW )=37.574 E(CDIH)=48.292 E(NOE )=29.370 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1610.354 E(kin)=803.343 temperature=1001.885 | | Etotal =807.011 grad(E)=63.720 E(BOND)=217.907 E(ANGL)=364.264 | | E(IMPR)=98.924 E(VDW )=37.590 E(CDIH)=55.776 E(NOE )=32.549 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1606.078 E(kin)=823.918 temperature=1027.545 | | Etotal =782.160 grad(E)=63.787 E(BOND)=225.947 E(ANGL)=359.101 | | E(IMPR)=79.062 E(VDW )=37.832 E(CDIH)=58.007 E(NOE )=22.211 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1616.840 E(kin)=811.319 temperature=1011.833 | | Etotal =805.521 grad(E)=60.995 E(BOND)=247.114 E(ANGL)=335.441 | | E(IMPR)=88.223 E(VDW )=38.343 E(CDIH)=77.165 E(NOE )=19.235 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1629.366 E(kin)=828.149 temperature=1032.821 | | Etotal =801.218 grad(E)=64.261 E(BOND)=244.287 E(ANGL)=345.666 | | E(IMPR)=67.403 E(VDW )=37.008 E(CDIH)=85.428 E(NOE )=21.426 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1623.197 E(kin)=771.345 temperature=961.979 | | Etotal =851.852 grad(E)=64.375 E(BOND)=261.129 E(ANGL)=391.786 | | E(IMPR)=74.401 E(VDW )=36.941 E(CDIH)=76.801 E(NOE )=10.795 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1650.817 E(kin)=800.736 temperature=998.633 | | Etotal =850.081 grad(E)=64.459 E(BOND)=259.211 E(ANGL)=384.642 | | E(IMPR)=84.119 E(VDW )=40.741 E(CDIH)=63.692 E(NOE )=17.676 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1629.479 E(kin)=793.257 temperature=989.307 | | Etotal =836.221 grad(E)=64.246 E(BOND)=251.407 E(ANGL)=372.916 | | E(IMPR)=81.686 E(VDW )=44.258 E(CDIH)=65.603 E(NOE )=20.350 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1660.589 E(kin)=814.426 temperature=1015.707 | | Etotal =846.163 grad(E)=62.881 E(BOND)=255.779 E(ANGL)=397.883 | | E(IMPR)=85.867 E(VDW )=44.059 E(CDIH)=45.831 E(NOE )=16.744 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1640.026 E(kin)=840.281 temperature=1047.952 | | Etotal =799.745 grad(E)=62.271 E(BOND)=244.001 E(ANGL)=355.063 | | E(IMPR)=91.761 E(VDW )=44.094 E(CDIH)=52.801 E(NOE )=12.025 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1619.560 E(kin)=842.899 temperature=1051.217 | | Etotal =776.660 grad(E)=60.358 E(BOND)=223.632 E(ANGL)=379.490 | | E(IMPR)=64.512 E(VDW )=38.693 E(CDIH)=53.220 E(NOE )=17.113 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1627.690 E(kin)=779.721 temperature=972.425 | | Etotal =847.969 grad(E)=62.728 E(BOND)=262.302 E(ANGL)=403.481 | | E(IMPR)=65.190 E(VDW )=38.773 E(CDIH)=57.169 E(NOE )=21.054 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1629.984 E(kin)=829.649 temperature=1034.692 | | Etotal =800.336 grad(E)=62.683 E(BOND)=264.988 E(ANGL)=362.373 | | E(IMPR)=67.045 E(VDW )=38.121 E(CDIH)=55.118 E(NOE )=12.689 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1576.505 E(kin)=805.888 temperature=1005.058 | | Etotal =770.617 grad(E)=59.830 E(BOND)=236.449 E(ANGL)=351.613 | | E(IMPR)=93.766 E(VDW )=35.366 E(CDIH)=39.662 E(NOE )=13.761 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1611.096 E(kin)=795.479 temperature=992.077 | | Etotal =815.617 grad(E)=65.329 E(BOND)=273.069 E(ANGL)=362.257 | | E(IMPR)=74.172 E(VDW )=34.835 E(CDIH)=54.953 E(NOE )=16.330 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1600.229 E(kin)=797.935 temperature=995.140 | | Etotal =802.294 grad(E)=63.877 E(BOND)=271.666 E(ANGL)=363.246 | | E(IMPR)=64.246 E(VDW )=32.364 E(CDIH)=56.541 E(NOE )=14.231 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1567.139 E(kin)=786.182 temperature=980.482 | | Etotal =780.957 grad(E)=63.666 E(BOND)=240.124 E(ANGL)=387.106 | | E(IMPR)=75.253 E(VDW )=27.148 E(CDIH)=34.722 E(NOE )=16.605 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1568.880 E(kin)=846.184 temperature=1055.315 | | Etotal =722.695 grad(E)=61.356 E(BOND)=265.570 E(ANGL)=304.196 | | E(IMPR)=74.446 E(VDW )=24.496 E(CDIH)=35.377 E(NOE )=18.609 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1543.889 E(kin)=813.908 temperature=1015.061 | | Etotal =729.980 grad(E)=61.633 E(BOND)=223.633 E(ANGL)=343.073 | | E(IMPR)=73.322 E(VDW )=23.211 E(CDIH)=44.284 E(NOE )=22.456 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1560.501 E(kin)=820.927 temperature=1023.815 | | Etotal =739.574 grad(E)=60.935 E(BOND)=210.055 E(ANGL)=374.492 | | E(IMPR)=74.806 E(VDW )=22.466 E(CDIH)=41.194 E(NOE )=16.561 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1568.454 E(kin)=839.058 temperature=1046.427 | | Etotal =729.396 grad(E)=61.953 E(BOND)=251.449 E(ANGL)=334.007 | | E(IMPR)=73.269 E(VDW )=22.162 E(CDIH)=28.194 E(NOE )=20.315 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1579.982 E(kin)=764.945 temperature=953.997 | | Etotal =815.037 grad(E)=66.223 E(BOND)=284.989 E(ANGL)=384.929 | | E(IMPR)=70.347 E(VDW )=22.870 E(CDIH)=30.422 E(NOE )=21.479 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1571.254 E(kin)=783.159 temperature=976.713 | | Etotal =788.095 grad(E)=65.115 E(BOND)=259.220 E(ANGL)=371.494 | | E(IMPR)=82.008 E(VDW )=23.290 E(CDIH)=30.116 E(NOE )=21.967 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1594.050 E(kin)=769.508 temperature=959.687 | | Etotal =824.542 grad(E)=64.476 E(BOND)=264.928 E(ANGL)=415.637 | | E(IMPR)=60.583 E(VDW )=24.137 E(CDIH)=33.645 E(NOE )=25.613 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1594.958 E(kin)=847.399 temperature=1056.829 | | Etotal =747.560 grad(E)=62.226 E(BOND)=239.974 E(ANGL)=345.012 | | E(IMPR)=77.896 E(VDW )=24.594 E(CDIH)=34.796 E(NOE )=25.288 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1557.843 E(kin)=790.292 temperature=985.608 | | Etotal =767.551 grad(E)=62.392 E(BOND)=241.103 E(ANGL)=381.373 | | E(IMPR)=66.251 E(VDW )=25.881 E(CDIH)=39.735 E(NOE )=13.207 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1571.140 E(kin)=850.070 temperature=1060.160 | | Etotal =721.070 grad(E)=60.321 E(BOND)=238.409 E(ANGL)=324.480 | | E(IMPR)=80.905 E(VDW )=28.090 E(CDIH)=38.984 E(NOE )=10.201 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1565.685 E(kin)=835.994 temperature=1042.605 | | Etotal =729.692 grad(E)=58.668 E(BOND)=217.921 E(ANGL)=362.327 | | E(IMPR)=70.930 E(VDW )=27.146 E(CDIH)=33.314 E(NOE )=18.053 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1544.967 E(kin)=797.078 temperature=994.071 | | Etotal =747.889 grad(E)=64.352 E(BOND)=255.983 E(ANGL)=332.366 | | E(IMPR)=75.670 E(VDW )=26.871 E(CDIH)=40.181 E(NOE )=16.818 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1554.050 E(kin)=756.401 temperature=943.341 | | Etotal =797.649 grad(E)=64.178 E(BOND)=277.976 E(ANGL)=363.735 | | E(IMPR)=65.384 E(VDW )=25.029 E(CDIH)=44.892 E(NOE )=20.634 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1580.533 E(kin)=807.836 temperature=1007.488 | | Etotal =772.697 grad(E)=63.979 E(BOND)=238.211 E(ANGL)=367.819 | | E(IMPR)=75.514 E(VDW )=24.627 E(CDIH)=38.636 E(NOE )=27.890 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1566.619 E(kin)=792.212 temperature=988.004 | | Etotal =774.407 grad(E)=64.316 E(BOND)=271.711 E(ANGL)=331.250 | | E(IMPR)=87.656 E(VDW )=25.959 E(CDIH)=41.543 E(NOE )=16.287 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1592.000 E(kin)=798.509 temperature=995.856 | | Etotal =793.491 grad(E)=63.422 E(BOND)=250.137 E(ANGL)=387.011 | | E(IMPR)=64.308 E(VDW )=26.065 E(CDIH)=50.454 E(NOE )=15.516 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1578.489 E(kin)=774.248 temperature=965.599 | | Etotal =804.241 grad(E)=63.821 E(BOND)=238.037 E(ANGL)=377.658 | | E(IMPR)=103.811 E(VDW )=24.153 E(CDIH)=43.352 E(NOE )=17.231 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1542.946 E(kin)=831.247 temperature=1036.685 | | Etotal =711.699 grad(E)=58.764 E(BOND)=221.228 E(ANGL)=342.197 | | E(IMPR)=59.171 E(VDW )=20.061 E(CDIH)=31.448 E(NOE )=37.594 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1560.211 E(kin)=840.467 temperature=1048.183 | | Etotal =719.745 grad(E)=63.040 E(BOND)=260.395 E(ANGL)=322.782 | | E(IMPR)=65.709 E(VDW )=19.070 E(CDIH)=31.694 E(NOE )=20.094 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1562.706 E(kin)=812.362 temperature=1013.133 | | Etotal =750.344 grad(E)=62.081 E(BOND)=248.184 E(ANGL)=354.088 | | E(IMPR)=78.738 E(VDW )=16.401 E(CDIH)=32.757 E(NOE )=20.176 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1549.688 E(kin)=819.615 temperature=1022.179 | | Etotal =730.072 grad(E)=59.951 E(BOND)=234.418 E(ANGL)=373.163 | | E(IMPR)=56.609 E(VDW )=16.449 E(CDIH)=40.435 E(NOE )=8.998 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1542.792 E(kin)=746.643 temperature=931.172 | | Etotal =796.149 grad(E)=63.271 E(BOND)=268.166 E(ANGL)=377.213 | | E(IMPR)=68.350 E(VDW )=17.640 E(CDIH)=48.258 E(NOE )=16.522 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1555.019 E(kin)=846.168 temperature=1055.294 | | Etotal =708.851 grad(E)=61.592 E(BOND)=250.081 E(ANGL)=308.604 | | E(IMPR)=62.456 E(VDW )=17.873 E(CDIH)=53.111 E(NOE )=16.725 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1583.465 E(kin)=815.466 temperature=1017.004 | | Etotal =767.999 grad(E)=62.253 E(BOND)=260.040 E(ANGL)=345.814 | | E(IMPR)=70.367 E(VDW )=18.688 E(CDIH)=35.997 E(NOE )=37.093 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1595.150 E(kin)=824.515 temperature=1028.289 | | Etotal =770.635 grad(E)=62.356 E(BOND)=242.437 E(ANGL)=355.658 | | E(IMPR)=74.993 E(VDW )=17.926 E(CDIH)=30.894 E(NOE )=48.726 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1595.563 E(kin)=813.325 temperature=1014.334 | | Etotal =782.238 grad(E)=62.404 E(BOND)=213.033 E(ANGL)=410.801 | | E(IMPR)=54.597 E(VDW )=16.199 E(CDIH)=29.525 E(NOE )=58.084 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1606.414 E(kin)=800.529 temperature=998.376 | | Etotal =805.884 grad(E)=63.954 E(BOND)=244.590 E(ANGL)=384.887 | | E(IMPR)=74.086 E(VDW )=15.029 E(CDIH)=23.528 E(NOE )=63.764 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1580.806 E(kin)=814.809 temperature=1016.185 | | Etotal =765.997 grad(E)=63.146 E(BOND)=262.356 E(ANGL)=339.811 | | E(IMPR)=72.690 E(VDW )=15.066 E(CDIH)=22.183 E(NOE )=53.891 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1588.350 E(kin)=813.515 temperature=1014.571 | | Etotal =774.835 grad(E)=64.520 E(BOND)=283.888 E(ANGL)=334.473 | | E(IMPR)=63.770 E(VDW )=16.557 E(CDIH)=24.894 E(NOE )=51.254 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1576.190 E(kin)=810.267 temperature=1010.521 | | Etotal =765.923 grad(E)=61.838 E(BOND)=243.601 E(ANGL)=368.744 | | E(IMPR)=59.379 E(VDW )=16.683 E(CDIH)=32.879 E(NOE )=44.637 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1574.586 E(kin)=788.807 temperature=983.757 | | Etotal =785.779 grad(E)=63.749 E(BOND)=246.668 E(ANGL)=374.376 | | E(IMPR)=72.969 E(VDW )=15.870 E(CDIH)=29.699 E(NOE )=46.196 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1570.635 E(kin)=815.772 temperature=1017.385 | | Etotal =754.864 grad(E)=61.496 E(BOND)=244.719 E(ANGL)=348.197 | | E(IMPR)=52.894 E(VDW )=15.967 E(CDIH)=25.628 E(NOE )=67.458 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1599.554 E(kin)=788.705 temperature=983.629 | | Etotal =810.849 grad(E)=62.837 E(BOND)=236.849 E(ANGL)=401.602 | | E(IMPR)=68.808 E(VDW )=15.817 E(CDIH)=29.957 E(NOE )=57.816 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1608.025 E(kin)=797.299 temperature=994.348 | | Etotal =810.726 grad(E)=61.808 E(BOND)=233.191 E(ANGL)=381.512 | | E(IMPR)=81.045 E(VDW )=16.188 E(CDIH)=38.509 E(NOE )=60.281 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1623.561 E(kin)=803.006 temperature=1001.465 | | Etotal =820.555 grad(E)=61.622 E(BOND)=244.769 E(ANGL)=388.067 | | E(IMPR)=74.658 E(VDW )=16.898 E(CDIH)=52.918 E(NOE )=43.246 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1606.336 E(kin)=798.611 temperature=995.983 | | Etotal =807.726 grad(E)=64.078 E(BOND)=254.353 E(ANGL)=380.641 | | E(IMPR)=70.042 E(VDW )=16.343 E(CDIH)=39.185 E(NOE )=47.162 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1585.393 E(kin)=806.313 temperature=1005.588 | | Etotal =779.081 grad(E)=61.727 E(BOND)=254.618 E(ANGL)=348.824 | | E(IMPR)=66.781 E(VDW )=17.067 E(CDIH)=39.953 E(NOE )=51.838 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1604.996 E(kin)=828.246 temperature=1032.943 | | Etotal =776.750 grad(E)=61.487 E(BOND)=213.825 E(ANGL)=364.387 | | E(IMPR)=88.789 E(VDW )=17.294 E(CDIH)=52.127 E(NOE )=40.328 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1586.853 E(kin)=827.726 temperature=1032.294 | | Etotal =759.127 grad(E)=62.696 E(BOND)=261.074 E(ANGL)=338.818 | | E(IMPR)=66.386 E(VDW )=16.750 E(CDIH)=32.805 E(NOE )=43.293 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1580.395 E(kin)=804.878 temperature=1003.799 | | Etotal =775.517 grad(E)=62.064 E(BOND)=260.710 E(ANGL)=353.473 | | E(IMPR)=62.363 E(VDW )=16.713 E(CDIH)=32.647 E(NOE )=49.612 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1582.542 E(kin)=791.384 temperature=986.971 | | Etotal =791.158 grad(E)=65.118 E(BOND)=250.920 E(ANGL)=347.665 | | E(IMPR)=81.399 E(VDW )=19.514 E(CDIH)=39.046 E(NOE )=52.615 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1591.701 E(kin)=792.301 temperature=988.114 | | Etotal =799.400 grad(E)=62.543 E(BOND)=259.947 E(ANGL)=354.462 | | E(IMPR)=76.316 E(VDW )=22.857 E(CDIH)=35.086 E(NOE )=50.732 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1608.534 E(kin)=791.460 temperature=987.065 | | Etotal =817.074 grad(E)=64.748 E(BOND)=245.455 E(ANGL)=385.429 | | E(IMPR)=74.662 E(VDW )=26.910 E(CDIH)=31.969 E(NOE )=52.649 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1600.857 E(kin)=862.657 temperature=1075.858 | | Etotal =738.200 grad(E)=59.684 E(BOND)=251.238 E(ANGL)=338.596 | | E(IMPR)=57.146 E(VDW )=30.425 E(CDIH)=27.678 E(NOE )=33.116 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1602.871 E(kin)=792.686 temperature=988.595 | | Etotal =810.185 grad(E)=63.959 E(BOND)=253.039 E(ANGL)=379.724 | | E(IMPR)=81.338 E(VDW )=28.155 E(CDIH)=40.582 E(NOE )=27.347 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1584.485 E(kin)=809.816 temperature=1009.957 | | Etotal =774.670 grad(E)=64.580 E(BOND)=269.651 E(ANGL)=350.130 | | E(IMPR)=72.328 E(VDW )=23.492 E(CDIH)=36.489 E(NOE )=22.579 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1580.954 E(kin)=818.905 temperature=1021.293 | | Etotal =762.049 grad(E)=63.614 E(BOND)=257.280 E(ANGL)=347.619 | | E(IMPR)=74.277 E(VDW )=18.155 E(CDIH)=35.696 E(NOE )=29.024 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1591.973 E(kin)=829.418 temperature=1034.404 | | Etotal =762.555 grad(E)=62.885 E(BOND)=241.339 E(ANGL)=357.215 | | E(IMPR)=94.662 E(VDW )=16.865 E(CDIH)=43.013 E(NOE )=9.462 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1584.942 E(kin)=789.602 temperature=984.748 | | Etotal =795.340 grad(E)=65.925 E(BOND)=268.769 E(ANGL)=376.974 | | E(IMPR)=84.507 E(VDW )=16.135 E(CDIH)=33.759 E(NOE )=15.196 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1586.830 E(kin)=825.690 temperature=1029.754 | | Etotal =761.141 grad(E)=65.141 E(BOND)=258.191 E(ANGL)=335.303 | | E(IMPR)=80.983 E(VDW )=17.636 E(CDIH)=33.931 E(NOE )=35.096 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1546.601 E(kin)=784.191 temperature=978.000 | | Etotal =762.410 grad(E)=66.175 E(BOND)=270.161 E(ANGL)=356.488 | | E(IMPR)=71.754 E(VDW )=17.652 E(CDIH)=36.043 E(NOE )=10.313 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1543.252 E(kin)=797.845 temperature=995.028 | | Etotal =745.407 grad(E)=64.393 E(BOND)=254.760 E(ANGL)=344.649 | | E(IMPR)=84.470 E(VDW )=20.023 E(CDIH)=31.299 E(NOE )=10.207 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1536.971 E(kin)=820.540 temperature=1023.332 | | Etotal =716.431 grad(E)=62.112 E(BOND)=248.396 E(ANGL)=335.820 | | E(IMPR)=64.123 E(VDW )=20.068 E(CDIH)=24.945 E(NOE )=23.078 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1551.105 E(kin)=804.903 temperature=1003.831 | | Etotal =746.201 grad(E)=62.010 E(BOND)=236.218 E(ANGL)=365.943 | | E(IMPR)=61.187 E(VDW )=19.889 E(CDIH)=33.586 E(NOE )=29.379 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1579.620 E(kin)=782.248 temperature=975.576 | | Etotal =797.372 grad(E)=67.093 E(BOND)=272.618 E(ANGL)=372.788 | | E(IMPR)=82.430 E(VDW )=19.794 E(CDIH)=36.161 E(NOE )=13.581 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1589.939 E(kin)=831.039 temperature=1036.426 | | Etotal =758.899 grad(E)=63.356 E(BOND)=241.237 E(ANGL)=367.893 | | E(IMPR)=82.455 E(VDW )=19.800 E(CDIH)=33.114 E(NOE )=14.400 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1600.292 E(kin)=779.319 temperature=971.923 | | Etotal =820.973 grad(E)=67.629 E(BOND)=254.409 E(ANGL)=397.568 | | E(IMPR)=97.165 E(VDW )=18.492 E(CDIH)=28.052 E(NOE )=25.287 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1571.032 E(kin)=810.254 temperature=1010.504 | | Etotal =760.778 grad(E)=63.449 E(BOND)=280.048 E(ANGL)=332.745 | | E(IMPR)=67.875 E(VDW )=17.560 E(CDIH)=34.142 E(NOE )=28.409 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1578.034 E(kin)=820.569 temperature=1023.369 | | Etotal =757.464 grad(E)=62.767 E(BOND)=262.602 E(ANGL)=350.783 | | E(IMPR)=66.799 E(VDW )=18.512 E(CDIH)=39.436 E(NOE )=19.333 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1576.305 E(kin)=799.991 temperature=997.705 | | Etotal =776.314 grad(E)=63.839 E(BOND)=231.700 E(ANGL)=386.664 | | E(IMPR)=82.666 E(VDW )=19.063 E(CDIH)=32.918 E(NOE )=23.303 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1582.672 E(kin)=804.240 temperature=1003.004 | | Etotal =778.432 grad(E)=64.538 E(BOND)=280.837 E(ANGL)=354.442 | | E(IMPR)=74.041 E(VDW )=17.989 E(CDIH)=34.519 E(NOE )=16.605 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1587.790 E(kin)=800.313 temperature=998.107 | | Etotal =787.476 grad(E)=65.465 E(BOND)=270.393 E(ANGL)=358.907 | | E(IMPR)=95.103 E(VDW )=18.628 E(CDIH)=32.633 E(NOE )=11.812 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1579.084 E(kin)=808.106 temperature=1007.825 | | Etotal =770.978 grad(E)=67.734 E(BOND)=259.290 E(ANGL)=368.046 | | E(IMPR)=78.145 E(VDW )=21.627 E(CDIH)=30.387 E(NOE )=13.483 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1592.434 E(kin)=807.679 temperature=1007.292 | | Etotal =784.756 grad(E)=63.022 E(BOND)=235.828 E(ANGL)=353.544 | | E(IMPR)=112.974 E(VDW )=23.149 E(CDIH)=27.263 E(NOE )=31.998 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1606.025 E(kin)=839.554 temperature=1047.046 | | Etotal =766.471 grad(E)=62.762 E(BOND)=242.996 E(ANGL)=365.305 | | E(IMPR)=80.173 E(VDW )=25.008 E(CDIH)=37.856 E(NOE )=15.132 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1555.021 E(kin)=770.175 temperature=960.519 | | Etotal =784.846 grad(E)=63.971 E(BOND)=251.454 E(ANGL)=362.668 | | E(IMPR)=90.857 E(VDW )=22.638 E(CDIH)=44.183 E(NOE )=13.047 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1594.977 E(kin)=817.872 temperature=1020.005 | | Etotal =777.105 grad(E)=65.626 E(BOND)=243.910 E(ANGL)=380.349 | | E(IMPR)=76.162 E(VDW )=20.226 E(CDIH)=42.415 E(NOE )=14.042 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1611.836 E(kin)=793.670 temperature=989.821 | | Etotal =818.166 grad(E)=67.355 E(BOND)=300.762 E(ANGL)=363.656 | | E(IMPR)=80.236 E(VDW )=16.706 E(CDIH)=41.885 E(NOE )=14.921 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1578.333 E(kin)=800.196 temperature=997.960 | | Etotal =778.137 grad(E)=64.609 E(BOND)=247.378 E(ANGL)=356.550 | | E(IMPR)=92.489 E(VDW )=15.701 E(CDIH)=52.375 E(NOE )=13.646 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1578.896 E(kin)=767.379 temperature=957.033 | | Etotal =811.517 grad(E)=65.261 E(BOND)=295.546 E(ANGL)=353.442 | | E(IMPR)=94.868 E(VDW )=15.245 E(CDIH)=35.762 E(NOE )=16.654 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1598.289 E(kin)=825.376 temperature=1029.363 | | Etotal =772.913 grad(E)=62.606 E(BOND)=263.516 E(ANGL)=341.006 | | E(IMPR)=84.472 E(VDW )=17.831 E(CDIH)=31.879 E(NOE )=34.210 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1594.336 E(kin)=795.669 temperature=992.315 | | Etotal =798.666 grad(E)=66.570 E(BOND)=264.684 E(ANGL)=369.986 | | E(IMPR)=86.502 E(VDW )=19.089 E(CDIH)=32.776 E(NOE )=25.629 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1596.566 E(kin)=802.980 temperature=1001.432 | | Etotal =793.586 grad(E)=64.841 E(BOND)=247.610 E(ANGL)=382.548 | | E(IMPR)=79.513 E(VDW )=19.342 E(CDIH)=48.671 E(NOE )=15.903 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1610.369 E(kin)=841.295 temperature=1049.217 | | Etotal =769.073 grad(E)=62.610 E(BOND)=232.685 E(ANGL)=370.627 | | E(IMPR)=77.712 E(VDW )=20.254 E(CDIH)=44.344 E(NOE )=23.451 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1624.653 E(kin)=848.844 temperature=1058.631 | | Etotal =775.809 grad(E)=63.066 E(BOND)=235.813 E(ANGL)=355.687 | | E(IMPR)=73.738 E(VDW )=22.382 E(CDIH)=55.950 E(NOE )=32.240 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1655.411 E(kin)=776.235 temperature=968.077 | | Etotal =879.177 grad(E)=65.827 E(BOND)=275.178 E(ANGL)=391.590 | | E(IMPR)=103.667 E(VDW )=23.933 E(CDIH)=56.947 E(NOE )=27.863 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1616.859 E(kin)=803.636 temperature=1002.251 | | Etotal =813.223 grad(E)=64.602 E(BOND)=272.548 E(ANGL)=360.782 | | E(IMPR)=88.786 E(VDW )=22.449 E(CDIH)=52.754 E(NOE )=15.904 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1620.317 E(kin)=802.271 temperature=1000.548 | | Etotal =818.046 grad(E)=66.424 E(BOND)=287.142 E(ANGL)=353.002 | | E(IMPR)=85.924 E(VDW )=24.299 E(CDIH)=52.369 E(NOE )=15.310 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1658.287 E(kin)=813.179 temperature=1014.152 | | Etotal =845.108 grad(E)=62.630 E(BOND)=246.940 E(ANGL)=402.215 | | E(IMPR)=88.196 E(VDW )=22.643 E(CDIH)=56.811 E(NOE )=28.302 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1656.526 E(kin)=760.634 temperature=948.621 | | Etotal =895.892 grad(E)=65.010 E(BOND)=275.279 E(ANGL)=420.481 | | E(IMPR)=99.834 E(VDW )=24.341 E(CDIH)=56.183 E(NOE )=19.774 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1634.947 E(kin)=762.401 temperature=950.825 | | Etotal =872.546 grad(E)=66.553 E(BOND)=282.312 E(ANGL)=404.581 | | E(IMPR)=92.093 E(VDW )=23.683 E(CDIH)=51.541 E(NOE )=18.337 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1615.234 E(kin)=808.218 temperature=1007.965 | | Etotal =807.016 grad(E)=65.484 E(BOND)=276.131 E(ANGL)=376.255 | | E(IMPR)=65.002 E(VDW )=21.315 E(CDIH)=53.252 E(NOE )=15.062 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1634.059 E(kin)=827.954 temperature=1032.578 | | Etotal =806.105 grad(E)=64.095 E(BOND)=244.631 E(ANGL)=373.030 | | E(IMPR)=81.420 E(VDW )=19.471 E(CDIH)=64.397 E(NOE )=23.156 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1621.008 E(kin)=778.473 temperature=970.869 | | Etotal =842.535 grad(E)=63.608 E(BOND)=281.010 E(ANGL)=374.690 | | E(IMPR)=86.905 E(VDW )=16.470 E(CDIH)=61.880 E(NOE )=21.579 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1619.335 E(kin)=844.771 temperature=1053.552 | | Etotal =774.563 grad(E)=61.347 E(BOND)=228.731 E(ANGL)=396.225 | | E(IMPR)=73.625 E(VDW )=15.796 E(CDIH)=50.391 E(NOE )=9.795 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1619.255 E(kin)=826.129 temperature=1030.302 | | Etotal =793.126 grad(E)=61.790 E(BOND)=237.021 E(ANGL)=376.766 | | E(IMPR)=87.102 E(VDW )=15.227 E(CDIH)=47.875 E(NOE )=29.134 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1601.911 E(kin)=764.358 temperature=953.264 | | Etotal =837.554 grad(E)=66.110 E(BOND)=286.683 E(ANGL)=367.106 | | E(IMPR)=100.795 E(VDW )=14.144 E(CDIH)=43.716 E(NOE )=25.111 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1583.891 E(kin)=823.335 temperature=1026.818 | | Etotal =760.556 grad(E)=60.244 E(BOND)=254.203 E(ANGL)=363.733 | | E(IMPR)=66.050 E(VDW )=14.518 E(CDIH)=37.492 E(NOE )=24.560 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1593.587 E(kin)=803.943 temperature=1002.633 | | Etotal =789.644 grad(E)=62.550 E(BOND)=260.267 E(ANGL)=378.652 | | E(IMPR)=80.366 E(VDW )=16.431 E(CDIH)=40.040 E(NOE )=13.888 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1570.616 E(kin)=786.599 temperature=981.003 | | Etotal =784.017 grad(E)=61.633 E(BOND)=228.418 E(ANGL)=373.269 | | E(IMPR)=93.256 E(VDW )=15.631 E(CDIH)=42.535 E(NOE )=30.907 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1586.657 E(kin)=797.165 temperature=994.180 | | Etotal =789.492 grad(E)=64.987 E(BOND)=264.149 E(ANGL)=376.274 | | E(IMPR)=64.694 E(VDW )=17.001 E(CDIH)=44.371 E(NOE )=23.002 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1624.983 E(kin)=785.982 temperature=980.234 | | Etotal =839.001 grad(E)=64.369 E(BOND)=267.670 E(ANGL)=405.505 | | E(IMPR)=70.237 E(VDW )=18.198 E(CDIH)=45.045 E(NOE )=32.346 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1623.127 E(kin)=792.270 temperature=988.075 | | Etotal =830.857 grad(E)=63.527 E(BOND)=262.866 E(ANGL)=381.199 | | E(IMPR)=81.569 E(VDW )=18.559 E(CDIH)=49.975 E(NOE )=36.690 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1637.654 E(kin)=799.341 temperature=996.893 | | Etotal =838.313 grad(E)=64.515 E(BOND)=253.710 E(ANGL)=404.447 | | E(IMPR)=90.489 E(VDW )=18.822 E(CDIH)=49.523 E(NOE )=21.322 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1634.037 E(kin)=825.798 temperature=1029.890 | | Etotal =808.239 grad(E)=62.202 E(BOND)=254.675 E(ANGL)=379.845 | | E(IMPR)=84.687 E(VDW )=18.686 E(CDIH)=54.567 E(NOE )=15.779 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1645.003 E(kin)=802.854 temperature=1001.275 | | Etotal =842.149 grad(E)=62.972 E(BOND)=264.641 E(ANGL)=399.254 | | E(IMPR)=95.044 E(VDW )=18.691 E(CDIH)=49.675 E(NOE )=14.844 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1623.081 E(kin)=782.702 temperature=976.143 | | Etotal =840.378 grad(E)=65.117 E(BOND)=280.933 E(ANGL)=355.242 | | E(IMPR)=97.753 E(VDW )=18.297 E(CDIH)=59.226 E(NOE )=28.927 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1621.378 E(kin)=831.841 temperature=1037.426 | | Etotal =789.538 grad(E)=63.019 E(BOND)=209.307 E(ANGL)=408.611 | | E(IMPR)=86.279 E(VDW )=17.476 E(CDIH)=61.259 E(NOE )=6.605 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1576.007 E(kin)=812.680 temperature=1013.530 | | Etotal =763.327 grad(E)=61.447 E(BOND)=260.998 E(ANGL)=344.968 | | E(IMPR)=76.199 E(VDW )=15.639 E(CDIH)=54.547 E(NOE )=10.976 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1585.763 E(kin)=811.457 temperature=1012.004 | | Etotal =774.307 grad(E)=64.336 E(BOND)=266.481 E(ANGL)=352.899 | | E(IMPR)=78.381 E(VDW )=14.784 E(CDIH)=43.994 E(NOE )=17.769 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1602.181 E(kin)=809.902 temperature=1010.065 | | Etotal =792.279 grad(E)=61.651 E(BOND)=239.061 E(ANGL)=401.579 | | E(IMPR)=71.729 E(VDW )=15.402 E(CDIH)=43.687 E(NOE )=20.820 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1608.080 E(kin)=799.017 temperature=996.490 | | Etotal =809.063 grad(E)=65.045 E(BOND)=259.034 E(ANGL)=385.612 | | E(IMPR)=81.297 E(VDW )=14.648 E(CDIH)=40.076 E(NOE )=28.396 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1576.564 E(kin)=850.216 temperature=1060.342 | | Etotal =726.348 grad(E)=63.071 E(BOND)=227.431 E(ANGL)=369.027 | | E(IMPR)=50.715 E(VDW )=14.741 E(CDIH)=42.944 E(NOE )=21.490 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1571.580 E(kin)=810.086 temperature=1010.294 | | Etotal =761.494 grad(E)=62.859 E(BOND)=234.300 E(ANGL)=378.744 | | E(IMPR)=81.876 E(VDW )=13.853 E(CDIH)=31.013 E(NOE )=21.708 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1611.797 E(kin)=883.187 temperature=1101.462 | | Etotal =728.610 grad(E)=62.153 E(BOND)=256.008 E(ANGL)=342.991 | | E(IMPR)=75.846 E(VDW )=14.830 E(CDIH)=26.790 E(NOE )=12.144 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1593.860 E(kin)=805.864 temperature=1005.029 | | Etotal =787.996 grad(E)=66.612 E(BOND)=263.620 E(ANGL)=399.917 | | E(IMPR)=61.782 E(VDW )=14.911 E(CDIH)=27.117 E(NOE )=20.649 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1576.585 E(kin)=817.050 temperature=1018.980 | | Etotal =759.534 grad(E)=63.854 E(BOND)=251.830 E(ANGL)=380.939 | | E(IMPR)=61.779 E(VDW )=16.553 E(CDIH)=29.307 E(NOE )=19.127 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1581.533 E(kin)=793.262 temperature=989.313 | | Etotal =788.271 grad(E)=64.791 E(BOND)=247.271 E(ANGL)=406.232 | | E(IMPR)=66.662 E(VDW )=17.461 E(CDIH)=35.356 E(NOE )=15.287 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1595.242 E(kin)=834.251 temperature=1040.432 | | Etotal =760.990 grad(E)=63.939 E(BOND)=246.257 E(ANGL)=352.085 | | E(IMPR)=80.116 E(VDW )=16.750 E(CDIH)=35.914 E(NOE )=29.869 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1615.939 E(kin)=816.090 temperature=1017.783 | | Etotal =799.849 grad(E)=62.370 E(BOND)=260.594 E(ANGL)=377.640 | | E(IMPR)=70.275 E(VDW )=16.438 E(CDIH)=45.605 E(NOE )=29.297 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1601.864 E(kin)=783.225 temperature=976.795 | | Etotal =818.638 grad(E)=65.179 E(BOND)=268.591 E(ANGL)=379.162 | | E(IMPR)=81.884 E(VDW )=15.769 E(CDIH)=36.298 E(NOE )=36.935 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1594.929 E(kin)=782.626 temperature=976.048 | | Etotal =812.302 grad(E)=67.451 E(BOND)=288.455 E(ANGL)=370.118 | | E(IMPR)=65.153 E(VDW )=16.353 E(CDIH)=38.492 E(NOE )=33.732 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1575.592 E(kin)=760.700 temperature=948.703 | | Etotal =814.892 grad(E)=69.491 E(BOND)=308.095 E(ANGL)=368.327 | | E(IMPR)=61.447 E(VDW )=17.226 E(CDIH)=39.544 E(NOE )=20.253 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1584.395 E(kin)=741.256 temperature=924.453 | | Etotal =843.139 grad(E)=69.424 E(BOND)=315.538 E(ANGL)=370.090 | | E(IMPR)=73.088 E(VDW )=16.652 E(CDIH)=40.260 E(NOE )=27.511 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1585.741 E(kin)=833.722 temperature=1039.772 | | Etotal =752.019 grad(E)=64.144 E(BOND)=279.294 E(ANGL)=325.427 | | E(IMPR)=73.759 E(VDW )=17.756 E(CDIH)=37.941 E(NOE )=17.842 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3235.970 E(kin)=773.780 temperature=965.015 | | Etotal =2462.191 grad(E)=187.287 E(BOND)=251.433 E(ANGL)=955.418 | | E(IMPR)=1190.887 E(VDW )=17.168 E(CDIH)=29.960 E(NOE )=17.325 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1899.086 E(kin)=795.475 temperature=992.072 | | Etotal =1103.611 grad(E)=124.597 E(BOND)=302.121 E(ANGL)=430.207 | | E(IMPR)=306.039 E(VDW )=17.162 E(CDIH)=31.159 E(NOE )=16.923 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1759.985 E(kin)=738.470 temperature=920.980 | | Etotal =1021.515 grad(E)=109.107 E(BOND)=265.170 E(ANGL)=446.883 | | E(IMPR)=233.184 E(VDW )=18.029 E(CDIH)=38.508 E(NOE )=19.741 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1749.942 E(kin)=830.449 temperature=1035.690 | | Etotal =919.494 grad(E)=106.160 E(BOND)=247.820 E(ANGL)=409.992 | | E(IMPR)=188.564 E(VDW )=17.051 E(CDIH)=35.344 E(NOE )=20.722 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1785.360 E(kin)=805.141 temperature=1004.127 | | Etotal =980.220 grad(E)=110.882 E(BOND)=275.441 E(ANGL)=439.892 | | E(IMPR)=183.657 E(VDW )=15.509 E(CDIH)=42.674 E(NOE )=23.048 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1756.519 E(kin)=763.434 temperature=952.113 | | Etotal =993.084 grad(E)=107.507 E(BOND)=275.425 E(ANGL)=463.192 | | E(IMPR)=169.030 E(VDW )=14.755 E(CDIH)=41.989 E(NOE )=28.693 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1770.704 E(kin)=780.710 temperature=973.658 | | Etotal =989.994 grad(E)=107.238 E(BOND)=322.312 E(ANGL)=416.395 | | E(IMPR)=163.738 E(VDW )=15.880 E(CDIH)=45.412 E(NOE )=26.257 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1774.742 E(kin)=822.982 temperature=1026.377 | | Etotal =951.760 grad(E)=101.362 E(BOND)=270.454 E(ANGL)=440.638 | | E(IMPR)=158.931 E(VDW )=17.702 E(CDIH)=44.292 E(NOE )=19.743 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1751.704 E(kin)=834.945 temperature=1041.297 | | Etotal =916.760 grad(E)=102.934 E(BOND)=266.519 E(ANGL)=401.825 | | E(IMPR)=160.967 E(VDW )=17.251 E(CDIH)=42.638 E(NOE )=27.560 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1752.439 E(kin)=807.780 temperature=1007.418 | | Etotal =944.659 grad(E)=102.664 E(BOND)=275.882 E(ANGL)=438.330 | | E(IMPR)=149.238 E(VDW )=17.715 E(CDIH)=48.202 E(NOE )=15.291 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1749.738 E(kin)=795.235 temperature=991.773 | | Etotal =954.503 grad(E)=104.334 E(BOND)=275.692 E(ANGL)=432.217 | | E(IMPR)=164.325 E(VDW )=19.481 E(CDIH)=45.303 E(NOE )=17.485 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1776.688 E(kin)=766.061 temperature=955.389 | | Etotal =1010.627 grad(E)=107.855 E(BOND)=305.840 E(ANGL)=473.421 | | E(IMPR)=149.448 E(VDW )=19.908 E(CDIH)=37.523 E(NOE )=24.489 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1735.210 E(kin)=756.486 temperature=943.447 | | Etotal =978.724 grad(E)=105.951 E(BOND)=292.603 E(ANGL)=460.205 | | E(IMPR)=142.847 E(VDW )=20.828 E(CDIH)=43.947 E(NOE )=18.294 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1759.198 E(kin)=819.519 temperature=1022.059 | | Etotal =939.679 grad(E)=106.341 E(BOND)=292.032 E(ANGL)=412.140 | | E(IMPR)=154.842 E(VDW )=22.080 E(CDIH)=40.578 E(NOE )=18.007 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1733.517 E(kin)=827.301 temperature=1031.764 | | Etotal =906.216 grad(E)=99.071 E(BOND)=277.853 E(ANGL)=459.260 | | E(IMPR)=112.278 E(VDW )=19.769 E(CDIH)=26.615 E(NOE )=10.441 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1711.004 E(kin)=771.254 temperature=961.866 | | Etotal =939.750 grad(E)=101.464 E(BOND)=262.653 E(ANGL)=480.897 | | E(IMPR)=127.705 E(VDW )=19.560 E(CDIH)=32.620 E(NOE )=16.314 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1729.744 E(kin)=784.400 temperature=978.260 | | Etotal =945.344 grad(E)=104.116 E(BOND)=296.600 E(ANGL)=434.063 | | E(IMPR)=140.929 E(VDW )=21.660 E(CDIH)=26.615 E(NOE )=25.477 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1714.681 E(kin)=825.401 temperature=1029.394 | | Etotal =889.281 grad(E)=102.237 E(BOND)=294.572 E(ANGL)=406.108 | | E(IMPR)=117.248 E(VDW )=21.813 E(CDIH)=32.677 E(NOE )=16.864 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1742.878 E(kin)=797.729 temperature=994.883 | | Etotal =945.149 grad(E)=105.156 E(BOND)=284.984 E(ANGL)=482.544 | | E(IMPR)=101.839 E(VDW )=21.812 E(CDIH)=31.909 E(NOE )=22.062 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1726.977 E(kin)=785.003 temperature=979.012 | | Etotal =941.974 grad(E)=104.785 E(BOND)=319.593 E(ANGL)=420.656 | | E(IMPR)=127.648 E(VDW )=20.167 E(CDIH)=31.492 E(NOE )=22.419 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1727.402 E(kin)=798.893 temperature=996.335 | | Etotal =928.510 grad(E)=102.443 E(BOND)=284.425 E(ANGL)=441.984 | | E(IMPR)=141.054 E(VDW )=20.430 E(CDIH)=31.683 E(NOE )=8.933 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1715.156 E(kin)=803.039 temperature=1001.506 | | Etotal =912.117 grad(E)=104.649 E(BOND)=283.954 E(ANGL)=419.970 | | E(IMPR)=136.383 E(VDW )=20.550 E(CDIH)=28.879 E(NOE )=22.381 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1728.177 E(kin)=791.032 temperature=986.531 | | Etotal =937.145 grad(E)=105.100 E(BOND)=280.733 E(ANGL)=412.470 | | E(IMPR)=167.728 E(VDW )=20.106 E(CDIH)=28.007 E(NOE )=28.101 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1743.827 E(kin)=838.324 temperature=1045.511 | | Etotal =905.503 grad(E)=103.530 E(BOND)=257.374 E(ANGL)=423.525 | | E(IMPR)=150.830 E(VDW )=19.825 E(CDIH)=32.384 E(NOE )=21.565 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1704.623 E(kin)=823.667 temperature=1027.231 | | Etotal =880.957 grad(E)=100.849 E(BOND)=279.560 E(ANGL)=416.448 | | E(IMPR)=119.206 E(VDW )=19.367 E(CDIH)=29.244 E(NOE )=17.132 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1713.314 E(kin)=798.226 temperature=995.503 | | Etotal =915.088 grad(E)=103.086 E(BOND)=305.307 E(ANGL)=408.216 | | E(IMPR)=136.233 E(VDW )=18.554 E(CDIH)=30.511 E(NOE )=16.267 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1732.572 E(kin)=775.391 temperature=967.024 | | Etotal =957.181 grad(E)=105.252 E(BOND)=338.955 E(ANGL)=427.794 | | E(IMPR)=115.315 E(VDW )=20.322 E(CDIH)=35.985 E(NOE )=18.811 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1706.925 E(kin)=791.714 temperature=987.381 | | Etotal =915.212 grad(E)=99.438 E(BOND)=270.312 E(ANGL)=420.747 | | E(IMPR)=145.283 E(VDW )=19.170 E(CDIH)=37.839 E(NOE )=21.861 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1721.933 E(kin)=799.998 temperature=997.714 | | Etotal =921.935 grad(E)=102.183 E(BOND)=304.942 E(ANGL)=431.437 | | E(IMPR)=107.490 E(VDW )=17.099 E(CDIH)=43.331 E(NOE )=17.636 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1743.684 E(kin)=773.794 temperature=965.033 | | Etotal =969.890 grad(E)=105.070 E(BOND)=325.170 E(ANGL)=422.998 | | E(IMPR)=152.628 E(VDW )=16.613 E(CDIH)=38.881 E(NOE )=13.600 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1723.958 E(kin)=801.352 temperature=999.402 | | Etotal =922.606 grad(E)=101.403 E(BOND)=303.784 E(ANGL)=442.793 | | E(IMPR)=104.412 E(VDW )=15.349 E(CDIH)=40.739 E(NOE )=15.529 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1701.395 E(kin)=829.763 temperature=1034.835 | | Etotal =871.632 grad(E)=100.455 E(BOND)=278.210 E(ANGL)=405.572 | | E(IMPR)=117.430 E(VDW )=14.344 E(CDIH)=37.150 E(NOE )=18.925 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1710.808 E(kin)=783.924 temperature=977.666 | | Etotal =926.884 grad(E)=105.003 E(BOND)=271.902 E(ANGL)=454.372 | | E(IMPR)=130.905 E(VDW )=15.268 E(CDIH)=32.136 E(NOE )=22.301 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1720.705 E(kin)=727.190 temperature=906.911 | | Etotal =993.515 grad(E)=107.374 E(BOND)=327.595 E(ANGL)=464.508 | | E(IMPR)=128.416 E(VDW )=17.036 E(CDIH)=34.817 E(NOE )=21.143 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1705.180 E(kin)=794.622 temperature=991.009 | | Etotal =910.557 grad(E)=101.515 E(BOND)=288.890 E(ANGL)=422.500 | | E(IMPR)=134.354 E(VDW )=18.324 E(CDIH)=33.312 E(NOE )=13.177 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1732.022 E(kin)=800.798 temperature=998.711 | | Etotal =931.224 grad(E)=102.888 E(BOND)=305.867 E(ANGL)=415.981 | | E(IMPR)=131.814 E(VDW )=21.188 E(CDIH)=30.507 E(NOE )=25.869 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1749.567 E(kin)=791.570 temperature=987.202 | | Etotal =957.997 grad(E)=103.176 E(BOND)=290.925 E(ANGL)=457.589 | | E(IMPR)=121.829 E(VDW )=23.526 E(CDIH)=36.478 E(NOE )=27.650 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1714.313 E(kin)=862.109 temperature=1075.174 | | Etotal =852.205 grad(E)=99.118 E(BOND)=314.996 E(ANGL)=364.206 | | E(IMPR)=100.439 E(VDW )=22.984 E(CDIH)=28.134 E(NOE )=21.445 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1719.062 E(kin)=779.599 temperature=972.273 | | Etotal =939.463 grad(E)=105.506 E(BOND)=303.171 E(ANGL)=430.241 | | E(IMPR)=132.222 E(VDW )=20.820 E(CDIH)=34.361 E(NOE )=18.648 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1732.344 E(kin)=795.699 temperature=992.352 | | Etotal =936.645 grad(E)=104.613 E(BOND)=291.903 E(ANGL)=448.797 | | E(IMPR)=127.820 E(VDW )=20.257 E(CDIH)=31.924 E(NOE )=15.944 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1718.492 E(kin)=828.838 temperature=1033.680 | | Etotal =889.655 grad(E)=97.338 E(BOND)=285.403 E(ANGL)=463.773 | | E(IMPR)=78.292 E(VDW )=18.324 E(CDIH)=32.482 E(NOE )=11.380 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1708.410 E(kin)=812.096 temperature=1012.801 | | Etotal =896.315 grad(E)=97.019 E(BOND)=264.417 E(ANGL)=441.298 | | E(IMPR)=121.457 E(VDW )=17.059 E(CDIH)=37.373 E(NOE )=14.711 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1745.081 E(kin)=779.573 temperature=972.240 | | Etotal =965.508 grad(E)=105.929 E(BOND)=302.881 E(ANGL)=471.895 | | E(IMPR)=117.026 E(VDW )=18.517 E(CDIH)=36.780 E(NOE )=18.410 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1718.070 E(kin)=777.663 temperature=969.859 | | Etotal =940.407 grad(E)=102.585 E(BOND)=311.798 E(ANGL)=427.335 | | E(IMPR)=135.015 E(VDW )=18.645 E(CDIH)=37.379 E(NOE )=10.235 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1739.289 E(kin)=765.878 temperature=955.161 | | Etotal =973.411 grad(E)=105.679 E(BOND)=332.060 E(ANGL)=403.433 | | E(IMPR)=158.767 E(VDW )=17.994 E(CDIH)=31.387 E(NOE )=29.770 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1724.015 E(kin)=802.863 temperature=1001.286 | | Etotal =921.153 grad(E)=99.034 E(BOND)=277.651 E(ANGL)=448.483 | | E(IMPR)=111.752 E(VDW )=16.329 E(CDIH)=30.986 E(NOE )=35.952 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1716.764 E(kin)=792.456 temperature=988.307 | | Etotal =924.308 grad(E)=101.894 E(BOND)=288.292 E(ANGL)=459.344 | | E(IMPR)=106.538 E(VDW )=15.143 E(CDIH)=30.936 E(NOE )=24.054 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1689.522 E(kin)=836.783 temperature=1043.589 | | Etotal =852.739 grad(E)=97.764 E(BOND)=309.297 E(ANGL)=385.154 | | E(IMPR)=91.488 E(VDW )=14.721 E(CDIH)=28.554 E(NOE )=23.525 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1693.535 E(kin)=823.036 temperature=1026.445 | | Etotal =870.499 grad(E)=98.564 E(BOND)=268.548 E(ANGL)=419.190 | | E(IMPR)=116.569 E(VDW )=14.415 E(CDIH)=34.971 E(NOE )=16.805 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1696.862 E(kin)=788.594 temperature=983.490 | | Etotal =908.269 grad(E)=100.616 E(BOND)=309.621 E(ANGL)=431.660 | | E(IMPR)=103.001 E(VDW )=14.092 E(CDIH)=29.216 E(NOE )=20.679 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1687.480 E(kin)=800.872 temperature=998.803 | | Etotal =886.608 grad(E)=96.081 E(BOND)=329.542 E(ANGL)=409.721 | | E(IMPR)=101.231 E(VDW )=14.115 E(CDIH)=24.034 E(NOE )=7.965 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1656.330 E(kin)=738.664 temperature=921.221 | | Etotal =917.665 grad(E)=99.369 E(BOND)=318.754 E(ANGL)=420.360 | | E(IMPR)=126.766 E(VDW )=13.562 E(CDIH)=24.486 E(NOE )=13.737 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1699.304 E(kin)=784.863 temperature=978.838 | | Etotal =914.441 grad(E)=98.774 E(BOND)=292.199 E(ANGL)=463.363 | | E(IMPR)=97.638 E(VDW )=14.359 E(CDIH)=26.713 E(NOE )=20.169 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1691.023 E(kin)=781.046 temperature=974.077 | | Etotal =909.978 grad(E)=95.257 E(BOND)=300.350 E(ANGL)=418.887 | | E(IMPR)=131.859 E(VDW )=12.825 E(CDIH)=24.982 E(NOE )=21.074 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1669.682 E(kin)=828.752 temperature=1033.573 | | Etotal =840.930 grad(E)=96.904 E(BOND)=272.518 E(ANGL)=391.235 | | E(IMPR)=112.231 E(VDW )=13.213 E(CDIH)=27.829 E(NOE )=23.904 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1677.980 E(kin)=815.332 temperature=1016.837 | | Etotal =862.648 grad(E)=94.327 E(BOND)=307.358 E(ANGL)=379.971 | | E(IMPR)=110.836 E(VDW )=12.857 E(CDIH)=27.151 E(NOE )=24.474 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1685.665 E(kin)=798.869 temperature=996.306 | | Etotal =886.795 grad(E)=94.949 E(BOND)=287.124 E(ANGL)=425.081 | | E(IMPR)=107.894 E(VDW )=14.647 E(CDIH)=30.896 E(NOE )=21.153 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1715.345 E(kin)=760.333 temperature=948.245 | | Etotal =955.012 grad(E)=101.024 E(BOND)=347.976 E(ANGL)=428.724 | | E(IMPR)=108.499 E(VDW )=15.343 E(CDIH)=33.924 E(NOE )=20.546 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1730.534 E(kin)=821.619 temperature=1024.678 | | Etotal =908.915 grad(E)=97.573 E(BOND)=296.638 E(ANGL)=462.019 | | E(IMPR)=84.934 E(VDW )=16.477 E(CDIH)=37.487 E(NOE )=11.360 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1712.987 E(kin)=810.099 temperature=1010.311 | | Etotal =902.888 grad(E)=97.028 E(BOND)=315.366 E(ANGL)=424.884 | | E(IMPR)=84.883 E(VDW )=15.247 E(CDIH)=41.149 E(NOE )=21.359 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1732.594 E(kin)=799.463 temperature=997.046 | | Etotal =933.132 grad(E)=98.462 E(BOND)=335.835 E(ANGL)=404.909 | | E(IMPR)=110.533 E(VDW )=15.425 E(CDIH)=41.347 E(NOE )=25.083 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1706.302 E(kin)=799.045 temperature=996.525 | | Etotal =907.257 grad(E)=94.116 E(BOND)=300.158 E(ANGL)=401.407 | | E(IMPR)=127.879 E(VDW )=14.261 E(CDIH)=39.503 E(NOE )=24.049 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1712.355 E(kin)=803.779 temperature=1002.428 | | Etotal =908.577 grad(E)=99.173 E(BOND)=252.697 E(ANGL)=455.721 | | E(IMPR)=129.418 E(VDW )=16.697 E(CDIH)=38.777 E(NOE )=15.267 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1731.056 E(kin)=775.167 temperature=966.745 | | Etotal =955.889 grad(E)=100.029 E(BOND)=326.739 E(ANGL)=437.383 | | E(IMPR)=106.388 E(VDW )=16.384 E(CDIH)=47.015 E(NOE )=21.981 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1726.734 E(kin)=804.564 temperature=1003.407 | | Etotal =922.170 grad(E)=100.357 E(BOND)=309.825 E(ANGL)=412.976 | | E(IMPR)=122.997 E(VDW )=16.414 E(CDIH)=39.777 E(NOE )=20.180 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1704.402 E(kin)=809.206 temperature=1009.197 | | Etotal =895.195 grad(E)=98.321 E(BOND)=300.829 E(ANGL)=418.191 | | E(IMPR)=101.908 E(VDW )=15.920 E(CDIH)=37.732 E(NOE )=20.615 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1709.870 E(kin)=806.125 temperature=1005.355 | | Etotal =903.745 grad(E)=98.234 E(BOND)=325.811 E(ANGL)=401.626 | | E(IMPR)=106.435 E(VDW )=16.149 E(CDIH)=32.302 E(NOE )=21.422 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1711.203 E(kin)=795.703 temperature=992.357 | | Etotal =915.500 grad(E)=99.709 E(BOND)=327.043 E(ANGL)=400.568 | | E(IMPR)=117.341 E(VDW )=17.623 E(CDIH)=28.231 E(NOE )=24.693 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1697.006 E(kin)=821.974 temperature=1025.120 | | Etotal =875.033 grad(E)=95.529 E(BOND)=281.753 E(ANGL)=427.462 | | E(IMPR)=94.791 E(VDW )=18.751 E(CDIH)=30.059 E(NOE )=22.217 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1703.258 E(kin)=807.217 temperature=1006.716 | | Etotal =896.041 grad(E)=102.126 E(BOND)=303.675 E(ANGL)=395.150 | | E(IMPR)=125.621 E(VDW )=18.191 E(CDIH)=34.963 E(NOE )=18.441 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1712.978 E(kin)=770.986 temperature=961.531 | | Etotal =941.992 grad(E)=101.607 E(BOND)=328.733 E(ANGL)=436.142 | | E(IMPR)=108.720 E(VDW )=19.002 E(CDIH)=35.747 E(NOE )=13.648 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1708.492 E(kin)=747.466 temperature=932.199 | | Etotal =961.025 grad(E)=100.847 E(BOND)=319.530 E(ANGL)=454.863 | | E(IMPR)=109.921 E(VDW )=17.425 E(CDIH)=35.107 E(NOE )=24.180 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1728.253 E(kin)=818.496 temperature=1020.784 | | Etotal =909.756 grad(E)=99.714 E(BOND)=279.573 E(ANGL)=448.952 | | E(IMPR)=112.329 E(VDW )=16.926 E(CDIH)=34.436 E(NOE )=17.540 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1708.482 E(kin)=807.963 temperature=1007.647 | | Etotal =900.519 grad(E)=100.708 E(BOND)=290.042 E(ANGL)=410.087 | | E(IMPR)=122.765 E(VDW )=15.940 E(CDIH)=37.853 E(NOE )=23.831 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1694.569 E(kin)=827.226 temperature=1031.671 | | Etotal =867.342 grad(E)=95.111 E(BOND)=321.721 E(ANGL)=372.327 | | E(IMPR)=103.677 E(VDW )=16.922 E(CDIH)=36.239 E(NOE )=16.456 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1724.245 E(kin)=781.429 temperature=974.555 | | Etotal =942.816 grad(E)=102.135 E(BOND)=322.269 E(ANGL)=429.060 | | E(IMPR)=119.215 E(VDW )=15.994 E(CDIH)=38.121 E(NOE )=18.157 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1703.387 E(kin)=853.790 temperature=1064.799 | | Etotal =849.597 grad(E)=96.071 E(BOND)=290.466 E(ANGL)=374.999 | | E(IMPR)=113.169 E(VDW )=16.974 E(CDIH)=34.645 E(NOE )=19.344 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1725.940 E(kin)=812.339 temperature=1013.104 | | Etotal =913.601 grad(E)=98.073 E(BOND)=327.267 E(ANGL)=425.511 | | E(IMPR)=90.465 E(VDW )=18.276 E(CDIH)=31.188 E(NOE )=20.894 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1719.458 E(kin)=843.912 temperature=1052.481 | | Etotal =875.546 grad(E)=98.497 E(BOND)=287.816 E(ANGL)=400.803 | | E(IMPR)=107.629 E(VDW )=18.300 E(CDIH)=33.175 E(NOE )=27.822 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1721.453 E(kin)=722.160 temperature=900.638 | | Etotal =999.293 grad(E)=103.512 E(BOND)=362.386 E(ANGL)=437.372 | | E(IMPR)=120.365 E(VDW )=18.943 E(CDIH)=35.512 E(NOE )=24.715 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1709.938 E(kin)=846.758 temperature=1056.029 | | Etotal =863.180 grad(E)=94.810 E(BOND)=295.292 E(ANGL)=404.773 | | E(IMPR)=92.465 E(VDW )=18.577 E(CDIH)=35.346 E(NOE )=16.728 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1738.814 E(kin)=772.678 temperature=963.642 | | Etotal =966.136 grad(E)=104.167 E(BOND)=328.450 E(ANGL)=435.855 | | E(IMPR)=110.996 E(VDW )=16.768 E(CDIH)=46.664 E(NOE )=27.403 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1735.382 E(kin)=789.712 temperature=984.885 | | Etotal =945.670 grad(E)=100.984 E(BOND)=319.230 E(ANGL)=439.615 | | E(IMPR)=102.354 E(VDW )=16.830 E(CDIH)=50.193 E(NOE )=17.448 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1730.712 E(kin)=827.339 temperature=1031.812 | | Etotal =903.373 grad(E)=97.318 E(BOND)=306.940 E(ANGL)=429.227 | | E(IMPR)=80.738 E(VDW )=17.090 E(CDIH)=47.112 E(NOE )=22.265 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1728.929 E(kin)=769.635 temperature=959.846 | | Etotal =959.294 grad(E)=102.286 E(BOND)=335.098 E(ANGL)=445.999 | | E(IMPR)=97.712 E(VDW )=17.308 E(CDIH)=43.797 E(NOE )=19.380 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1717.147 E(kin)=825.005 temperature=1028.900 | | Etotal =892.143 grad(E)=97.472 E(BOND)=321.735 E(ANGL)=385.332 | | E(IMPR)=105.761 E(VDW )=16.443 E(CDIH)=39.669 E(NOE )=23.203 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1712.442 E(kin)=828.514 temperature=1033.277 | | Etotal =883.928 grad(E)=92.528 E(BOND)=294.551 E(ANGL)=412.043 | | E(IMPR)=90.467 E(VDW )=17.478 E(CDIH)=42.804 E(NOE )=26.585 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1725.218 E(kin)=811.478 temperature=1012.030 | | Etotal =913.740 grad(E)=101.720 E(BOND)=296.803 E(ANGL)=450.373 | | E(IMPR)=80.837 E(VDW )=16.908 E(CDIH)=45.357 E(NOE )=23.461 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1729.551 E(kin)=771.490 temperature=962.159 | | Etotal =958.062 grad(E)=98.519 E(BOND)=257.049 E(ANGL)=516.020 | | E(IMPR)=102.695 E(VDW )=19.023 E(CDIH)=40.418 E(NOE )=22.857 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1733.157 E(kin)=807.600 temperature=1007.194 | | Etotal =925.557 grad(E)=97.327 E(BOND)=286.844 E(ANGL)=453.994 | | E(IMPR)=101.125 E(VDW )=19.256 E(CDIH)=43.012 E(NOE )=21.327 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1726.873 E(kin)=748.697 temperature=933.733 | | Etotal =978.176 grad(E)=103.063 E(BOND)=342.986 E(ANGL)=436.184 | | E(IMPR)=117.338 E(VDW )=19.630 E(CDIH)=41.669 E(NOE )=20.368 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1721.578 E(kin)=819.548 temperature=1022.095 | | Etotal =902.030 grad(E)=98.450 E(BOND)=284.301 E(ANGL)=428.759 | | E(IMPR)=108.761 E(VDW )=22.572 E(CDIH)=38.081 E(NOE )=19.556 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1742.067 E(kin)=832.712 temperature=1038.512 | | Etotal =909.355 grad(E)=101.249 E(BOND)=317.803 E(ANGL)=410.697 | | E(IMPR)=102.272 E(VDW )=21.658 E(CDIH)=36.695 E(NOE )=20.230 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1737.578 E(kin)=850.362 temperature=1060.524 | | Etotal =887.217 grad(E)=98.774 E(BOND)=302.384 E(ANGL)=422.545 | | E(IMPR)=89.372 E(VDW )=21.209 E(CDIH)=32.934 E(NOE )=18.774 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1720.371 E(kin)=827.095 temperature=1031.507 | | Etotal =893.276 grad(E)=98.575 E(BOND)=296.035 E(ANGL)=430.896 | | E(IMPR)=95.571 E(VDW )=22.485 E(CDIH)=36.404 E(NOE )=11.885 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1706.382 E(kin)=801.182 temperature=999.190 | | Etotal =905.201 grad(E)=100.857 E(BOND)=288.021 E(ANGL)=432.530 | | E(IMPR)=106.117 E(VDW )=22.208 E(CDIH)=33.340 E(NOE )=22.984 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1729.227 E(kin)=780.161 temperature=972.974 | | Etotal =949.065 grad(E)=103.046 E(BOND)=330.567 E(ANGL)=420.438 | | E(IMPR)=113.323 E(VDW )=22.157 E(CDIH)=35.660 E(NOE )=26.921 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1712.398 E(kin)=789.623 temperature=984.774 | | Etotal =922.775 grad(E)=95.933 E(BOND)=302.803 E(ANGL)=418.723 | | E(IMPR)=112.916 E(VDW )=21.213 E(CDIH)=38.742 E(NOE )=28.378 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1727.644 E(kin)=850.877 temperature=1061.167 | | Etotal =876.766 grad(E)=98.637 E(BOND)=255.350 E(ANGL)=434.621 | | E(IMPR)=100.286 E(VDW )=20.733 E(CDIH)=41.855 E(NOE )=23.921 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1735.472 E(kin)=814.188 temperature=1015.411 | | Etotal =921.284 grad(E)=99.621 E(BOND)=310.990 E(ANGL)=432.866 | | E(IMPR)=91.912 E(VDW )=20.722 E(CDIH)=39.012 E(NOE )=25.781 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1727.418 E(kin)=762.355 temperature=950.767 | | Etotal =965.063 grad(E)=99.334 E(BOND)=342.852 E(ANGL)=439.110 | | E(IMPR)=103.864 E(VDW )=17.944 E(CDIH)=41.824 E(NOE )=19.469 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1723.081 E(kin)=794.127 temperature=990.392 | | Etotal =928.953 grad(E)=97.733 E(BOND)=295.476 E(ANGL)=478.414 | | E(IMPR)=78.090 E(VDW )=16.509 E(CDIH)=45.298 E(NOE )=15.166 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1731.127 E(kin)=823.155 temperature=1026.594 | | Etotal =907.972 grad(E)=100.028 E(BOND)=315.550 E(ANGL)=403.438 | | E(IMPR)=102.514 E(VDW )=16.527 E(CDIH)=39.922 E(NOE )=30.020 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1747.428 E(kin)=774.229 temperature=965.576 | | Etotal =973.198 grad(E)=103.162 E(BOND)=333.045 E(ANGL)=437.725 | | E(IMPR)=111.028 E(VDW )=17.407 E(CDIH)=39.394 E(NOE )=34.599 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1734.972 E(kin)=845.159 temperature=1054.036 | | Etotal =889.812 grad(E)=99.095 E(BOND)=286.592 E(ANGL)=422.019 | | E(IMPR)=96.241 E(VDW )=17.805 E(CDIH)=40.243 E(NOE )=26.911 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1734.447 E(kin)=802.916 temperature=1001.352 | | Etotal =931.531 grad(E)=99.336 E(BOND)=341.143 E(ANGL)=414.176 | | E(IMPR)=97.109 E(VDW )=19.146 E(CDIH)=37.915 E(NOE )=22.042 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1723.495 E(kin)=790.981 temperature=986.468 | | Etotal =932.514 grad(E)=100.319 E(BOND)=324.230 E(ANGL)=395.643 | | E(IMPR)=120.490 E(VDW )=20.078 E(CDIH)=49.792 E(NOE )=22.280 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1746.780 E(kin)=801.819 temperature=999.984 | | Etotal =944.961 grad(E)=102.283 E(BOND)=281.301 E(ANGL)=479.653 | | E(IMPR)=100.938 E(VDW )=20.307 E(CDIH)=46.948 E(NOE )=15.813 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1716.653 E(kin)=840.078 temperature=1047.699 | | Etotal =876.575 grad(E)=94.468 E(BOND)=270.017 E(ANGL)=409.593 | | E(IMPR)=117.248 E(VDW )=20.386 E(CDIH)=38.317 E(NOE )=21.015 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1730.085 E(kin)=821.421 temperature=1024.430 | | Etotal =908.664 grad(E)=97.460 E(BOND)=301.255 E(ANGL)=422.905 | | E(IMPR)=103.216 E(VDW )=21.229 E(CDIH)=44.705 E(NOE )=15.355 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1743.799 E(kin)=862.024 temperature=1075.069 | | Etotal =881.775 grad(E)=99.709 E(BOND)=318.274 E(ANGL)=370.026 | | E(IMPR)=97.307 E(VDW )=21.473 E(CDIH)=51.391 E(NOE )=23.304 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1754.890 E(kin)=797.160 temperature=994.173 | | Etotal =957.731 grad(E)=103.346 E(BOND)=298.066 E(ANGL)=463.242 | | E(IMPR)=102.863 E(VDW )=21.213 E(CDIH)=48.610 E(NOE )=23.737 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1785.578 E(kin)=766.725 temperature=956.218 | | Etotal =1018.853 grad(E)=110.987 E(BOND)=361.633 E(ANGL)=440.085 | | E(IMPR)=118.258 E(VDW )=21.635 E(CDIH)=52.332 E(NOE )=24.911 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1761.598 E(kin)=816.720 temperature=1018.568 | | Etotal =944.878 grad(E)=101.455 E(BOND)=292.925 E(ANGL)=443.485 | | E(IMPR)=114.697 E(VDW )=20.446 E(CDIH)=50.883 E(NOE )=22.441 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1729.577 E(kin)=796.299 temperature=993.100 | | Etotal =933.278 grad(E)=103.942 E(BOND)=316.688 E(ANGL)=431.974 | | E(IMPR)=101.693 E(VDW )=20.520 E(CDIH)=36.592 E(NOE )=25.811 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1730.388 E(kin)=803.069 temperature=1001.543 | | Etotal =927.319 grad(E)=98.784 E(BOND)=330.860 E(ANGL)=414.101 | | E(IMPR)=97.517 E(VDW )=20.126 E(CDIH)=33.234 E(NOE )=31.481 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1744.718 E(kin)=808.105 temperature=1007.824 | | Etotal =936.613 grad(E)=106.079 E(BOND)=286.091 E(ANGL)=464.797 | | E(IMPR)=110.086 E(VDW )=19.835 E(CDIH)=40.203 E(NOE )=15.602 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1738.246 E(kin)=788.468 temperature=983.334 | | Etotal =949.778 grad(E)=107.268 E(BOND)=291.625 E(ANGL)=450.335 | | E(IMPR)=125.045 E(VDW )=18.853 E(CDIH)=36.516 E(NOE )=27.404 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1730.230 E(kin)=771.595 temperature=962.291 | | Etotal =958.634 grad(E)=105.368 E(BOND)=329.502 E(ANGL)=451.811 | | E(IMPR)=108.448 E(VDW )=18.600 E(CDIH)=36.367 E(NOE )=13.907 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1715.878 E(kin)=795.254 temperature=991.797 | | Etotal =920.624 grad(E)=103.340 E(BOND)=296.377 E(ANGL)=413.482 | | E(IMPR)=131.402 E(VDW )=19.207 E(CDIH)=44.015 E(NOE )=16.141 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1702.990 E(kin)=776.678 temperature=968.630 | | Etotal =926.312 grad(E)=102.860 E(BOND)=346.032 E(ANGL)=398.269 | | E(IMPR)=111.427 E(VDW )=17.277 E(CDIH)=37.884 E(NOE )=15.423 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1717.213 E(kin)=782.453 temperature=975.832 | | Etotal =934.760 grad(E)=106.744 E(BOND)=294.910 E(ANGL)=464.290 | | E(IMPR)=99.799 E(VDW )=16.581 E(CDIH)=36.983 E(NOE )=22.198 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1718.059 E(kin)=806.573 temperature=1005.914 | | Etotal =911.486 grad(E)=101.473 E(BOND)=285.344 E(ANGL)=430.759 | | E(IMPR)=113.662 E(VDW )=16.236 E(CDIH)=43.830 E(NOE )=21.655 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1729.061 E(kin)=793.436 temperature=989.529 | | Etotal =935.625 grad(E)=101.378 E(BOND)=305.268 E(ANGL)=447.480 | | E(IMPR)=97.340 E(VDW )=17.382 E(CDIH)=44.868 E(NOE )=23.287 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1735.830 E(kin)=784.723 temperature=978.664 | | Etotal =951.106 grad(E)=106.101 E(BOND)=298.030 E(ANGL)=453.608 | | E(IMPR)=120.213 E(VDW )=17.298 E(CDIH)=41.739 E(NOE )=20.217 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1706.276 E(kin)=768.169 temperature=958.018 | | Etotal =938.107 grad(E)=104.000 E(BOND)=315.180 E(ANGL)=459.977 | | E(IMPR)=96.644 E(VDW )=17.028 E(CDIH)=32.031 E(NOE )=17.247 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1704.879 E(kin)=833.233 temperature=1039.162 | | Etotal =871.646 grad(E)=98.481 E(BOND)=253.549 E(ANGL)=419.137 | | E(IMPR)=121.025 E(VDW )=16.755 E(CDIH)=30.903 E(NOE )=30.278 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1712.670 E(kin)=793.106 temperature=989.118 | | Etotal =919.564 grad(E)=102.131 E(BOND)=292.282 E(ANGL)=443.180 | | E(IMPR)=105.970 E(VDW )=19.191 E(CDIH)=36.630 E(NOE )=22.311 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1720.949 E(kin)=800.133 temperature=997.882 | | Etotal =920.816 grad(E)=101.073 E(BOND)=354.925 E(ANGL)=395.482 | | E(IMPR)=99.408 E(VDW )=19.204 E(CDIH)=31.616 E(NOE )=20.181 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1702.812 E(kin)=778.862 temperature=971.354 | | Etotal =923.950 grad(E)=104.269 E(BOND)=344.535 E(ANGL)=418.029 | | E(IMPR)=98.908 E(VDW )=18.669 E(CDIH)=26.561 E(NOE )=17.248 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1698.043 E(kin)=778.974 temperature=971.494 | | Etotal =919.068 grad(E)=102.094 E(BOND)=263.022 E(ANGL)=466.103 | | E(IMPR)=123.064 E(VDW )=18.038 E(CDIH)=27.176 E(NOE )=21.664 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1703.242 E(kin)=765.216 temperature=954.335 | | Etotal =938.026 grad(E)=105.342 E(BOND)=318.994 E(ANGL)=433.695 | | E(IMPR)=117.168 E(VDW )=17.955 E(CDIH)=34.720 E(NOE )=15.494 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1693.004 E(kin)=793.084 temperature=989.090 | | Etotal =899.921 grad(E)=99.097 E(BOND)=310.299 E(ANGL)=423.601 | | E(IMPR)=84.740 E(VDW )=19.056 E(CDIH)=37.663 E(NOE )=24.561 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1703.459 E(kin)=805.986 temperature=1005.181 | | Etotal =897.474 grad(E)=103.830 E(BOND)=292.483 E(ANGL)=447.709 | | E(IMPR)=90.540 E(VDW )=19.130 E(CDIH)=36.662 E(NOE )=10.951 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3199.822 E(kin)=810.251 temperature=1010.500 | | Etotal =2389.571 grad(E)=116.056 E(BOND)=264.386 E(ANGL)=447.795 | | E(IMPR)=112.964 E(VDW )=14.228 E(CDIH)=1534.906 E(NOE )=15.292 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1513.957 E(kin)=790.262 temperature=985.571 | | Etotal =723.695 grad(E)=69.405 E(BOND)=159.290 E(ANGL)=346.500 | | E(IMPR)=76.151 E(VDW )=9.053 E(CDIH)=38.616 E(NOE )=94.084 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03744 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1516.916 E(kin)=790.262 temperature=985.571 | | Etotal =726.654 grad(E)=69.408 E(BOND)=159.290 E(ANGL)=346.500 | | E(IMPR)=76.151 E(VDW )=12.012 E(CDIH)=38.616 E(NOE )=94.084 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1542.565 E(kin)=672.757 temperature=839.026 | | Etotal =869.808 grad(E)=78.049 E(BOND)=182.052 E(ANGL)=408.599 | | E(IMPR)=94.157 E(VDW )=16.905 E(CDIH)=33.960 E(NOE )=134.135 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.932251 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1548.430 E(kin)=672.757 temperature=839.026 | | Etotal =875.673 grad(E)=78.050 E(BOND)=182.052 E(ANGL)=408.599 | | E(IMPR)=94.157 E(VDW )=22.770 E(CDIH)=33.960 E(NOE )=134.135 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1406.843 E(kin)=682.504 temperature=851.181 | | Etotal =724.339 grad(E)=74.060 E(BOND)=189.010 E(ANGL)=332.540 | | E(IMPR)=83.157 E(VDW )=21.638 E(CDIH)=13.435 E(NOE )=84.560 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00139 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1414.112 E(kin)=682.504 temperature=851.181 | | Etotal =731.607 grad(E)=74.063 E(BOND)=189.010 E(ANGL)=332.540 | | E(IMPR)=83.157 E(VDW )=28.906 E(CDIH)=13.435 E(NOE )=84.560 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1366.582 E(kin)=642.331 temperature=801.080 | | Etotal =724.251 grad(E)=78.976 E(BOND)=189.492 E(ANGL)=341.467 | | E(IMPR)=81.923 E(VDW )=33.504 E(CDIH)=31.251 E(NOE )=46.614 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00135 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1378.292 E(kin)=642.331 temperature=801.080 | | Etotal =735.961 grad(E)=78.979 E(BOND)=189.492 E(ANGL)=341.467 | | E(IMPR)=81.923 E(VDW )=45.214 E(CDIH)=31.251 E(NOE )=46.614 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1394.146 E(kin)=590.317 temperature=736.211 | | Etotal =803.829 grad(E)=81.621 E(BOND)=215.165 E(ANGL)=371.078 | | E(IMPR)=75.462 E(VDW )=35.104 E(CDIH)=31.143 E(NOE )=75.878 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981615 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1405.652 E(kin)=590.317 temperature=736.211 | | Etotal =815.334 grad(E)=81.625 E(BOND)=215.165 E(ANGL)=371.078 | | E(IMPR)=75.462 E(VDW )=46.610 E(CDIH)=31.143 E(NOE )=75.878 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1230.871 E(kin)=578.499 temperature=721.472 | | Etotal =652.372 grad(E)=72.726 E(BOND)=197.622 E(ANGL)=253.489 | | E(IMPR)=69.927 E(VDW )=25.163 E(CDIH)=14.567 E(NOE )=91.605 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03067 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1238.434 E(kin)=578.499 temperature=721.472 | | Etotal =659.935 grad(E)=72.727 E(BOND)=197.622 E(ANGL)=253.489 | | E(IMPR)=69.927 E(VDW )=32.726 E(CDIH)=14.567 E(NOE )=91.605 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1152.758 E(kin)=528.306 temperature=658.875 | | Etotal =624.451 grad(E)=72.300 E(BOND)=182.457 E(ANGL)=266.825 | | E(IMPR)=62.366 E(VDW )=38.192 E(CDIH)=39.648 E(NOE )=34.964 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01365 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1164.504 E(kin)=528.306 temperature=658.875 | | Etotal =636.197 grad(E)=72.301 E(BOND)=182.457 E(ANGL)=266.825 | | E(IMPR)=62.366 E(VDW )=49.937 E(CDIH)=39.648 E(NOE )=34.964 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1088.740 E(kin)=511.107 temperature=637.425 | | Etotal =577.633 grad(E)=71.611 E(BOND)=162.502 E(ANGL)=251.721 | | E(IMPR)=61.763 E(VDW )=25.493 E(CDIH)=25.782 E(NOE )=50.373 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06237 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1095.499 E(kin)=511.107 temperature=637.425 | | Etotal =584.392 grad(E)=71.621 E(BOND)=162.502 E(ANGL)=251.721 | | E(IMPR)=61.763 E(VDW )=32.251 E(CDIH)=25.782 E(NOE )=50.373 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1014.510 E(kin)=445.659 temperature=555.801 | | Etotal =568.852 grad(E)=67.660 E(BOND)=148.351 E(ANGL)=252.671 | | E(IMPR)=61.518 E(VDW )=38.450 E(CDIH)=30.539 E(NOE )=37.323 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01055 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1025.213 E(kin)=445.659 temperature=555.801 | | Etotal =579.555 grad(E)=67.649 E(BOND)=148.351 E(ANGL)=252.671 | | E(IMPR)=61.518 E(VDW )=49.153 E(CDIH)=30.539 E(NOE )=37.323 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=904.229 E(kin)=388.040 temperature=483.942 | | Etotal =516.189 grad(E)=64.331 E(BOND)=138.861 E(ANGL)=206.422 | | E(IMPR)=62.053 E(VDW )=35.189 E(CDIH)=15.079 E(NOE )=58.584 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967885 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=913.379 E(kin)=388.040 temperature=483.942 | | Etotal =525.339 grad(E)=64.359 E(BOND)=138.861 E(ANGL)=206.422 | | E(IMPR)=62.053 E(VDW )=44.339 E(CDIH)=15.079 E(NOE )=58.584 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=827.585 E(kin)=356.450 temperature=444.545 | | Etotal =471.135 grad(E)=63.118 E(BOND)=116.495 E(ANGL)=206.929 | | E(IMPR)=56.673 E(VDW )=26.724 E(CDIH)=9.067 E(NOE )=55.248 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987877 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=832.445 E(kin)=356.450 temperature=444.545 | | Etotal =475.995 grad(E)=63.139 E(BOND)=116.495 E(ANGL)=206.929 | | E(IMPR)=56.673 E(VDW )=31.584 E(CDIH)=9.067 E(NOE )=55.248 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=751.429 E(kin)=326.683 temperature=407.421 | | Etotal =424.746 grad(E)=59.257 E(BOND)=110.842 E(ANGL)=181.242 | | E(IMPR)=41.161 E(VDW )=18.325 E(CDIH)=14.079 E(NOE )=59.097 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01855 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=753.730 E(kin)=326.683 temperature=407.421 | | Etotal =427.047 grad(E)=59.273 E(BOND)=110.842 E(ANGL)=181.242 | | E(IMPR)=41.161 E(VDW )=20.626 E(CDIH)=14.079 E(NOE )=59.097 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=690.983 E(kin)=274.000 temperature=341.717 | | Etotal =416.983 grad(E)=58.126 E(BOND)=106.051 E(ANGL)=170.924 | | E(IMPR)=46.713 E(VDW )=21.454 E(CDIH)=18.145 E(NOE )=53.695 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976335 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=693.236 E(kin)=274.000 temperature=341.717 | | Etotal =419.237 grad(E)=58.132 E(BOND)=106.051 E(ANGL)=170.924 | | E(IMPR)=46.713 E(VDW )=23.708 E(CDIH)=18.145 E(NOE )=53.695 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=595.551 E(kin)=247.119 temperature=308.193 | | Etotal =348.432 grad(E)=52.542 E(BOND)=85.372 E(ANGL)=125.657 | | E(IMPR)=37.544 E(VDW )=21.327 E(CDIH)=23.032 E(NOE )=55.500 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02731 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=597.662 E(kin)=247.119 temperature=308.193 | | Etotal =350.543 grad(E)=52.559 E(BOND)=85.372 E(ANGL)=125.657 | | E(IMPR)=37.544 E(VDW )=23.437 E(CDIH)=23.032 E(NOE )=55.500 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=514.798 E(kin)=197.189 temperature=245.924 | | Etotal =317.608 grad(E)=48.489 E(BOND)=73.050 E(ANGL)=126.686 | | E(IMPR)=26.201 E(VDW )=22.090 E(CDIH)=28.205 E(NOE )=41.375 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983695 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=516.948 E(kin)=197.189 temperature=245.924 | | Etotal =319.758 grad(E)=48.463 E(BOND)=73.050 E(ANGL)=126.686 | | E(IMPR)=26.201 E(VDW )=24.240 E(CDIH)=28.205 E(NOE )=41.375 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=425.337 E(kin)=149.212 temperature=186.089 | | Etotal =276.125 grad(E)=45.128 E(BOND)=54.971 E(ANGL)=109.643 | | E(IMPR)=31.045 E(VDW )=14.570 E(CDIH)=11.236 E(NOE )=54.660 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.930445 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=425.710 E(kin)=149.212 temperature=186.089 | | Etotal =276.498 grad(E)=45.180 E(BOND)=54.971 E(ANGL)=109.643 | | E(IMPR)=31.045 E(VDW )=14.943 E(CDIH)=11.236 E(NOE )=54.660 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.496 E(kin)=118.436 temperature=147.707 | | Etotal =226.059 grad(E)=37.953 E(BOND)=45.514 E(ANGL)=75.059 | | E(IMPR)=21.540 E(VDW )=10.479 E(CDIH)=18.807 E(NOE )=54.660 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984716 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.746 E(kin)=118.436 temperature=147.707 | | Etotal =224.309 grad(E)=37.963 E(BOND)=45.514 E(ANGL)=75.059 | | E(IMPR)=21.540 E(VDW )=8.730 E(CDIH)=18.807 E(NOE )=54.660 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=259.848 E(kin)=78.621 temperature=98.052 | | Etotal =181.227 grad(E)=32.770 E(BOND)=31.102 E(ANGL)=61.935 | | E(IMPR)=13.551 E(VDW )=4.742 E(CDIH)=16.221 E(NOE )=53.676 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980521 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =134.235 grad(E)=3.495 E(BOND)=5.836 E(ANGL)=23.828 | | E(IMPR)=3.051 E(VDW )=32.378 E(CDIH)=15.639 E(NOE )=53.502 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =129.504 grad(E)=1.846 E(BOND)=5.091 E(ANGL)=23.226 | | E(IMPR)=2.834 E(VDW )=29.252 E(CDIH)=14.840 E(NOE )=54.261 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =127.218 grad(E)=1.655 E(BOND)=4.484 E(ANGL)=22.436 | | E(IMPR)=2.841 E(VDW )=27.809 E(CDIH)=14.922 E(NOE )=54.727 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =124.932 grad(E)=1.566 E(BOND)=4.141 E(ANGL)=21.945 | | E(IMPR)=2.645 E(VDW )=25.530 E(CDIH)=14.293 E(NOE )=56.378 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =123.875 grad(E)=1.039 E(BOND)=4.235 E(ANGL)=21.867 | | E(IMPR)=2.618 E(VDW )=25.178 E(CDIH)=14.027 E(NOE )=55.948 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =122.893 grad(E)=0.934 E(BOND)=4.289 E(ANGL)=22.550 | | E(IMPR)=2.802 E(VDW )=23.656 E(CDIH)=13.838 E(NOE )=55.758 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =121.807 grad(E)=1.046 E(BOND)=4.235 E(ANGL)=22.246 | | E(IMPR)=2.814 E(VDW )=22.790 E(CDIH)=13.685 E(NOE )=56.036 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =120.812 grad(E)=1.084 E(BOND)=4.180 E(ANGL)=21.609 | | E(IMPR)=2.976 E(VDW )=22.065 E(CDIH)=13.592 E(NOE )=56.389 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =119.534 grad(E)=1.265 E(BOND)=3.831 E(ANGL)=21.839 | | E(IMPR)=3.003 E(VDW )=19.883 E(CDIH)=13.428 E(NOE )=57.552 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =117.776 grad(E)=1.296 E(BOND)=3.717 E(ANGL)=21.848 | | E(IMPR)=3.060 E(VDW )=17.627 E(CDIH)=12.590 E(NOE )=58.935 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =116.169 grad(E)=1.246 E(BOND)=3.853 E(ANGL)=20.747 | | E(IMPR)=3.171 E(VDW )=17.129 E(CDIH)=12.003 E(NOE )=59.265 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =115.224 grad(E)=0.806 E(BOND)=3.658 E(ANGL)=20.582 | | E(IMPR)=3.033 E(VDW )=17.315 E(CDIH)=11.952 E(NOE )=58.684 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.794 grad(E)=0.793 E(BOND)=3.548 E(ANGL)=20.770 | | E(IMPR)=2.923 E(VDW )=17.024 E(CDIH)=11.845 E(NOE )=58.684 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =114.205 grad(E)=1.236 E(BOND)=3.522 E(ANGL)=20.940 | | E(IMPR)=2.887 E(VDW )=16.766 E(CDIH)=12.153 E(NOE )=57.936 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.662 grad(E)=0.682 E(BOND)=3.569 E(ANGL)=20.937 | | E(IMPR)=2.971 E(VDW )=16.785 E(CDIH)=12.347 E(NOE )=57.053 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.231 grad(E)=0.661 E(BOND)=3.455 E(ANGL)=20.408 | | E(IMPR)=2.962 E(VDW )=16.737 E(CDIH)=12.438 E(NOE )=57.231 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =112.814 grad(E)=0.640 E(BOND)=3.648 E(ANGL)=20.218 | | E(IMPR)=2.841 E(VDW )=16.656 E(CDIH)=12.756 E(NOE )=56.695 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =112.508 grad(E)=0.451 E(BOND)=3.628 E(ANGL)=20.107 | | E(IMPR)=2.846 E(VDW )=16.465 E(CDIH)=12.584 E(NOE )=56.879 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.160 grad(E)=0.700 E(BOND)=3.618 E(ANGL)=20.156 | | E(IMPR)=2.758 E(VDW )=15.963 E(CDIH)=12.306 E(NOE )=57.359 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =111.738 grad(E)=0.661 E(BOND)=3.369 E(ANGL)=19.984 | | E(IMPR)=2.814 E(VDW )=16.208 E(CDIH)=12.691 E(NOE )=56.674 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =111.484 grad(E)=0.494 E(BOND)=3.343 E(ANGL)=19.936 | | E(IMPR)=2.919 E(VDW )=16.398 E(CDIH)=12.915 E(NOE )=55.973 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.268 grad(E)=0.540 E(BOND)=3.441 E(ANGL)=20.261 | | E(IMPR)=2.836 E(VDW )=16.206 E(CDIH)=12.882 E(NOE )=55.641 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.140 grad(E)=0.366 E(BOND)=3.533 E(ANGL)=20.241 | | E(IMPR)=2.825 E(VDW )=16.127 E(CDIH)=12.915 E(NOE )=55.498 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.965 grad(E)=0.414 E(BOND)=3.495 E(ANGL)=20.038 | | E(IMPR)=2.783 E(VDW )=16.079 E(CDIH)=12.669 E(NOE )=55.902 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =110.796 grad(E)=0.443 E(BOND)=3.331 E(ANGL)=19.905 | | E(IMPR)=2.754 E(VDW )=15.989 E(CDIH)=12.344 E(NOE )=56.472 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.659 grad(E)=0.486 E(BOND)=3.393 E(ANGL)=19.803 | | E(IMPR)=2.763 E(VDW )=16.062 E(CDIH)=12.344 E(NOE )=56.294 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.563 grad(E)=0.301 E(BOND)=3.412 E(ANGL)=19.831 | | E(IMPR)=2.760 E(VDW )=16.112 E(CDIH)=12.173 E(NOE )=56.275 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.501 grad(E)=0.268 E(BOND)=3.441 E(ANGL)=19.900 | | E(IMPR)=2.771 E(VDW )=15.893 E(CDIH)=12.145 E(NOE )=56.350 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =110.393 grad(E)=0.422 E(BOND)=3.425 E(ANGL)=19.757 | | E(IMPR)=2.734 E(VDW )=15.937 E(CDIH)=12.216 E(NOE )=56.324 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.270 grad(E)=0.383 E(BOND)=3.407 E(ANGL)=19.702 | | E(IMPR)=2.654 E(VDW )=15.846 E(CDIH)=11.997 E(NOE )=56.665 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.184 grad(E)=0.325 E(BOND)=3.383 E(ANGL)=19.645 | | E(IMPR)=2.713 E(VDW )=15.664 E(CDIH)=11.896 E(NOE )=56.882 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =110.076 grad(E)=0.296 E(BOND)=3.430 E(ANGL)=19.767 | | E(IMPR)=2.758 E(VDW )=15.461 E(CDIH)=11.941 E(NOE )=56.720 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =109.983 grad(E)=0.315 E(BOND)=3.398 E(ANGL)=19.659 | | E(IMPR)=2.731 E(VDW )=15.374 E(CDIH)=11.892 E(NOE )=56.929 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =109.881 grad(E)=0.305 E(BOND)=3.406 E(ANGL)=19.523 | | E(IMPR)=2.729 E(VDW )=15.282 E(CDIH)=11.894 E(NOE )=57.049 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.781 grad(E)=0.334 E(BOND)=3.479 E(ANGL)=19.534 | | E(IMPR)=2.746 E(VDW )=15.137 E(CDIH)=11.914 E(NOE )=56.971 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.711 grad(E)=0.236 E(BOND)=3.527 E(ANGL)=19.709 | | E(IMPR)=2.745 E(VDW )=15.065 E(CDIH)=11.755 E(NOE )=56.909 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.648 grad(E)=0.307 E(BOND)=3.450 E(ANGL)=19.693 | | E(IMPR)=2.734 E(VDW )=14.881 E(CDIH)=11.718 E(NOE )=57.173 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =109.561 grad(E)=0.325 E(BOND)=3.279 E(ANGL)=19.600 | | E(IMPR)=2.738 E(VDW )=14.649 E(CDIH)=11.661 E(NOE )=57.635 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0001 ----------------------- | Etotal =109.455 grad(E)=0.339 E(BOND)=3.273 E(ANGL)=19.349 | | E(IMPR)=2.738 E(VDW )=14.503 E(CDIH)=11.510 E(NOE )=58.082 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.352 grad(E)=0.333 E(BOND)=3.299 E(ANGL)=19.252 | | E(IMPR)=2.735 E(VDW )=14.338 E(CDIH)=11.346 E(NOE )=58.383 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.122 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.122 E(NOE)= 43.610 NOEPRI: RMS diff. = 0.086, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.086, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.856383E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.506 Energy= 0.013 C= 1.000 Equil= -70.065 Delta= -6.559 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.063 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.699 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.786 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.78561 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.348260E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.505 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.504814 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.354 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.354338 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_26.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_26.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 27.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.161048892E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.08523 0.21646 0.11096 ang. mom. [amu A/ps] : -12862.51558 55071.00373 12679.66832 kin. ener. [Kcal/mol] : 2.13553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1510.851 E(kin)=731.323 temperature=912.066 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1982.458 E(kin)=832.090 temperature=1037.737 | | Etotal =1150.368 grad(E)=60.478 E(BOND)=210.910 E(ANGL)=382.461 | | E(IMPR)=115.083 E(VDW )=11.387 E(CDIH)=135.103 E(NOE )=295.425 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1911.383 E(kin)=809.297 temperature=1009.310 | | Etotal =1102.086 grad(E)=58.525 E(BOND)=228.128 E(ANGL)=387.480 | | E(IMPR)=116.438 E(VDW )=14.036 E(CDIH)=115.334 E(NOE )=240.671 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1767.576 E(kin)=796.291 temperature=993.091 | | Etotal =971.284 grad(E)=57.232 E(BOND)=214.736 E(ANGL)=374.845 | | E(IMPR)=82.907 E(VDW )=13.932 E(CDIH)=107.993 E(NOE )=176.871 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1748.370 E(kin)=799.982 temperature=997.693 | | Etotal =948.388 grad(E)=57.461 E(BOND)=205.816 E(ANGL)=355.633 | | E(IMPR)=124.319 E(VDW )=17.817 E(CDIH)=95.247 E(NOE )=149.556 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1707.015 E(kin)=821.149 temperature=1024.091 | | Etotal =885.867 grad(E)=53.728 E(BOND)=209.494 E(ANGL)=330.985 | | E(IMPR)=72.715 E(VDW )=17.938 E(CDIH)=97.673 E(NOE )=157.061 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1663.721 E(kin)=795.145 temperature=991.661 | | Etotal =868.576 grad(E)=54.984 E(BOND)=190.114 E(ANGL)=325.365 | | E(IMPR)=83.534 E(VDW )=22.294 E(CDIH)=111.214 E(NOE )=136.054 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1697.047 E(kin)=796.464 temperature=993.306 | | Etotal =900.583 grad(E)=54.127 E(BOND)=197.478 E(ANGL)=357.905 | | E(IMPR)=96.433 E(VDW )=25.608 E(CDIH)=93.519 E(NOE )=129.640 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1690.391 E(kin)=788.848 temperature=983.808 | | Etotal =901.543 grad(E)=56.189 E(BOND)=196.509 E(ANGL)=369.216 | | E(IMPR)=108.433 E(VDW )=25.533 E(CDIH)=83.902 E(NOE )=117.949 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1640.372 E(kin)=800.624 temperature=998.494 | | Etotal =839.748 grad(E)=54.418 E(BOND)=176.307 E(ANGL)=338.852 | | E(IMPR)=101.846 E(VDW )=21.412 E(CDIH)=70.828 E(NOE )=130.502 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1702.660 E(kin)=776.010 temperature=967.796 | | Etotal =926.650 grad(E)=55.825 E(BOND)=200.362 E(ANGL)=382.522 | | E(IMPR)=86.632 E(VDW )=19.057 E(CDIH)=110.673 E(NOE )=127.404 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1698.810 E(kin)=858.303 temperature=1070.428 | | Etotal =840.507 grad(E)=54.282 E(BOND)=208.782 E(ANGL)=309.198 | | E(IMPR)=71.272 E(VDW )=20.620 E(CDIH)=104.456 E(NOE )=126.178 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1689.357 E(kin)=788.707 temperature=983.631 | | Etotal =900.650 grad(E)=52.610 E(BOND)=183.566 E(ANGL)=351.862 | | E(IMPR)=87.002 E(VDW )=19.183 E(CDIH)=116.895 E(NOE )=142.143 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1745.610 E(kin)=811.910 temperature=1012.569 | | Etotal =933.700 grad(E)=56.978 E(BOND)=204.142 E(ANGL)=352.062 | | E(IMPR)=85.380 E(VDW )=17.921 E(CDIH)=115.261 E(NOE )=158.934 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1789.675 E(kin)=809.550 temperature=1009.626 | | Etotal =980.125 grad(E)=58.816 E(BOND)=229.693 E(ANGL)=386.455 | | E(IMPR)=105.380 E(VDW )=15.117 E(CDIH)=100.397 E(NOE )=143.083 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1728.784 E(kin)=820.584 temperature=1023.386 | | Etotal =908.200 grad(E)=53.568 E(BOND)=225.511 E(ANGL)=322.967 | | E(IMPR)=113.461 E(VDW )=14.368 E(CDIH)=102.830 E(NOE )=129.063 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1709.300 E(kin)=825.184 temperature=1029.123 | | Etotal =884.117 grad(E)=54.968 E(BOND)=196.672 E(ANGL)=365.033 | | E(IMPR)=95.274 E(VDW )=13.859 E(CDIH)=96.501 E(NOE )=116.777 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1743.895 E(kin)=807.525 temperature=1007.101 | | Etotal =936.370 grad(E)=54.589 E(BOND)=222.851 E(ANGL)=329.433 | | E(IMPR)=96.218 E(VDW )=17.511 E(CDIH)=125.616 E(NOE )=144.741 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1749.448 E(kin)=782.787 temperature=976.248 | | Etotal =966.661 grad(E)=58.838 E(BOND)=223.445 E(ANGL)=375.006 | | E(IMPR)=117.344 E(VDW )=20.838 E(CDIH)=105.761 E(NOE )=124.267 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1696.741 E(kin)=798.522 temperature=995.872 | | Etotal =898.219 grad(E)=57.587 E(BOND)=223.802 E(ANGL)=373.780 | | E(IMPR)=68.878 E(VDW )=22.217 E(CDIH)=90.444 E(NOE )=119.099 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1692.720 E(kin)=830.398 temperature=1035.626 | | Etotal =862.322 grad(E)=54.438 E(BOND)=180.173 E(ANGL)=365.124 | | E(IMPR)=93.451 E(VDW )=23.412 E(CDIH)=83.325 E(NOE )=116.837 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1676.614 E(kin)=815.817 temperature=1017.442 | | Etotal =860.798 grad(E)=56.174 E(BOND)=199.118 E(ANGL)=336.360 | | E(IMPR)=88.565 E(VDW )=22.745 E(CDIH)=93.105 E(NOE )=120.904 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1677.432 E(kin)=817.254 temperature=1019.234 | | Etotal =860.178 grad(E)=56.278 E(BOND)=233.296 E(ANGL)=325.135 | | E(IMPR)=87.468 E(VDW )=20.417 E(CDIH)=83.497 E(NOE )=110.365 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1681.450 E(kin)=740.293 temperature=923.253 | | Etotal =941.156 grad(E)=61.149 E(BOND)=242.072 E(ANGL)=392.626 | | E(IMPR)=78.779 E(VDW )=20.478 E(CDIH)=72.364 E(NOE )=134.837 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1689.855 E(kin)=793.071 temperature=989.075 | | Etotal =896.784 grad(E)=57.240 E(BOND)=229.344 E(ANGL)=329.875 | | E(IMPR)=94.890 E(VDW )=21.692 E(CDIH)=71.196 E(NOE )=149.786 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1710.455 E(kin)=826.267 temperature=1030.475 | | Etotal =884.188 grad(E)=58.647 E(BOND)=218.088 E(ANGL)=360.174 | | E(IMPR)=97.502 E(VDW )=25.565 E(CDIH)=72.506 E(NOE )=110.353 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1718.762 E(kin)=811.807 temperature=1012.441 | | Etotal =906.955 grad(E)=57.118 E(BOND)=226.145 E(ANGL)=358.577 | | E(IMPR)=88.485 E(VDW )=31.364 E(CDIH)=83.003 E(NOE )=119.381 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1662.353 E(kin)=813.055 temperature=1013.997 | | Etotal =849.298 grad(E)=57.959 E(BOND)=221.586 E(ANGL)=343.389 | | E(IMPR)=74.950 E(VDW )=30.372 E(CDIH)=67.835 E(NOE )=111.166 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1666.432 E(kin)=760.143 temperature=948.008 | | Etotal =906.289 grad(E)=58.476 E(BOND)=226.164 E(ANGL)=397.801 | | E(IMPR)=76.838 E(VDW )=28.860 E(CDIH)=61.672 E(NOE )=114.955 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1669.440 E(kin)=817.073 temperature=1019.009 | | Etotal =852.366 grad(E)=58.252 E(BOND)=221.618 E(ANGL)=350.547 | | E(IMPR)=85.686 E(VDW )=27.522 E(CDIH)=56.431 E(NOE )=110.561 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1713.389 E(kin)=784.795 temperature=978.753 | | Etotal =928.594 grad(E)=61.929 E(BOND)=227.405 E(ANGL)=401.416 | | E(IMPR)=105.665 E(VDW )=25.221 E(CDIH)=59.137 E(NOE )=109.750 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1682.983 E(kin)=804.988 temperature=1003.936 | | Etotal =877.996 grad(E)=59.775 E(BOND)=238.009 E(ANGL)=370.024 | | E(IMPR)=68.565 E(VDW )=24.497 E(CDIH)=65.743 E(NOE )=111.158 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1662.430 E(kin)=774.861 temperature=966.364 | | Etotal =887.569 grad(E)=59.355 E(BOND)=236.952 E(ANGL)=351.125 | | E(IMPR)=75.999 E(VDW )=22.166 E(CDIH)=78.188 E(NOE )=123.138 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1683.440 E(kin)=771.669 temperature=962.383 | | Etotal =911.770 grad(E)=61.483 E(BOND)=224.360 E(ANGL)=404.651 | | E(IMPR)=74.842 E(VDW )=21.530 E(CDIH)=74.382 E(NOE )=112.006 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1658.051 E(kin)=796.761 temperature=993.677 | | Etotal =861.290 grad(E)=60.609 E(BOND)=222.176 E(ANGL)=375.893 | | E(IMPR)=64.492 E(VDW )=24.385 E(CDIH)=60.255 E(NOE )=114.089 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1649.141 E(kin)=800.672 temperature=998.554 | | Etotal =848.468 grad(E)=56.737 E(BOND)=203.906 E(ANGL)=375.344 | | E(IMPR)=62.582 E(VDW )=25.839 E(CDIH)=83.818 E(NOE )=96.979 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1621.711 E(kin)=819.775 temperature=1022.378 | | Etotal =801.937 grad(E)=58.927 E(BOND)=201.087 E(ANGL)=375.948 | | E(IMPR)=75.460 E(VDW )=27.195 E(CDIH)=75.352 E(NOE )=46.894 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1625.869 E(kin)=808.292 temperature=1008.057 | | Etotal =817.577 grad(E)=56.567 E(BOND)=220.163 E(ANGL)=368.593 | | E(IMPR)=102.119 E(VDW )=27.760 E(CDIH)=74.814 E(NOE )=24.127 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1640.887 E(kin)=812.878 temperature=1013.777 | | Etotal =828.009 grad(E)=58.848 E(BOND)=212.511 E(ANGL)=388.216 | | E(IMPR)=52.580 E(VDW )=29.842 E(CDIH)=81.697 E(NOE )=63.164 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1585.826 E(kin)=806.151 temperature=1005.387 | | Etotal =779.675 grad(E)=57.005 E(BOND)=224.575 E(ANGL)=344.805 | | E(IMPR)=89.974 E(VDW )=30.079 E(CDIH)=62.755 E(NOE )=27.487 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1556.711 E(kin)=767.317 temperature=956.955 | | Etotal =789.394 grad(E)=57.541 E(BOND)=219.224 E(ANGL)=368.550 | | E(IMPR)=87.334 E(VDW )=28.813 E(CDIH)=67.334 E(NOE )=18.139 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1624.897 E(kin)=788.429 temperature=983.285 | | Etotal =836.468 grad(E)=60.302 E(BOND)=238.310 E(ANGL)=413.302 | | E(IMPR)=71.809 E(VDW )=27.077 E(CDIH)=72.359 E(NOE )=13.612 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1573.544 E(kin)=794.113 temperature=990.374 | | Etotal =779.432 grad(E)=58.430 E(BOND)=228.042 E(ANGL)=348.127 | | E(IMPR)=71.374 E(VDW )=27.494 E(CDIH)=77.332 E(NOE )=27.063 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1607.540 E(kin)=797.928 temperature=995.131 | | Etotal =809.612 grad(E)=58.629 E(BOND)=210.835 E(ANGL)=380.297 | | E(IMPR)=75.987 E(VDW )=31.041 E(CDIH)=90.214 E(NOE )=21.239 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1636.674 E(kin)=823.629 temperature=1027.184 | | Etotal =813.046 grad(E)=56.972 E(BOND)=209.434 E(ANGL)=373.256 | | E(IMPR)=76.304 E(VDW )=33.602 E(CDIH)=83.192 E(NOE )=37.259 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1584.597 E(kin)=786.550 temperature=980.942 | | Etotal =798.047 grad(E)=57.090 E(BOND)=209.959 E(ANGL)=373.737 | | E(IMPR)=93.014 E(VDW )=30.887 E(CDIH)=80.372 E(NOE )=10.077 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1613.418 E(kin)=791.259 temperature=986.814 | | Etotal =822.159 grad(E)=57.993 E(BOND)=194.748 E(ANGL)=408.965 | | E(IMPR)=78.783 E(VDW )=27.845 E(CDIH)=87.241 E(NOE )=24.577 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1600.701 E(kin)=807.794 temperature=1007.436 | | Etotal =792.907 grad(E)=58.304 E(BOND)=236.539 E(ANGL)=349.256 | | E(IMPR)=71.383 E(VDW )=26.075 E(CDIH)=77.463 E(NOE )=32.191 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1644.882 E(kin)=804.539 temperature=1003.376 | | Etotal =840.344 grad(E)=62.263 E(BOND)=260.436 E(ANGL)=350.176 | | E(IMPR)=77.627 E(VDW )=26.352 E(CDIH)=93.426 E(NOE )=32.326 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1629.934 E(kin)=813.420 temperature=1014.453 | | Etotal =816.514 grad(E)=60.191 E(BOND)=227.570 E(ANGL)=374.983 | | E(IMPR)=67.388 E(VDW )=27.130 E(CDIH)=89.053 E(NOE )=30.390 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1630.143 E(kin)=780.889 temperature=973.882 | | Etotal =849.253 grad(E)=60.314 E(BOND)=250.424 E(ANGL)=381.748 | | E(IMPR)=72.655 E(VDW )=29.778 E(CDIH)=70.540 E(NOE )=44.109 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1620.356 E(kin)=782.011 temperature=975.281 | | Etotal =838.345 grad(E)=57.861 E(BOND)=209.942 E(ANGL)=413.011 | | E(IMPR)=91.132 E(VDW )=31.365 E(CDIH)=71.617 E(NOE )=21.279 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1634.759 E(kin)=773.719 temperature=964.939 | | Etotal =861.040 grad(E)=59.166 E(BOND)=254.724 E(ANGL)=372.224 | | E(IMPR)=104.110 E(VDW )=28.883 E(CDIH)=80.910 E(NOE )=20.187 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1603.867 E(kin)=755.790 temperature=942.579 | | Etotal =848.078 grad(E)=60.710 E(BOND)=227.272 E(ANGL)=408.232 | | E(IMPR)=75.297 E(VDW )=29.145 E(CDIH)=83.866 E(NOE )=24.265 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1618.436 E(kin)=808.919 temperature=1008.839 | | Etotal =809.517 grad(E)=56.436 E(BOND)=203.469 E(ANGL)=386.555 | | E(IMPR)=85.820 E(VDW )=33.348 E(CDIH)=80.476 E(NOE )=19.849 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1661.062 E(kin)=862.894 temperature=1076.153 | | Etotal =798.168 grad(E)=56.912 E(BOND)=205.902 E(ANGL)=368.894 | | E(IMPR)=83.154 E(VDW )=34.277 E(CDIH)=88.215 E(NOE )=17.726 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1641.176 E(kin)=810.933 temperature=1011.351 | | Etotal =830.243 grad(E)=61.783 E(BOND)=238.144 E(ANGL)=378.860 | | E(IMPR)=82.758 E(VDW )=34.292 E(CDIH)=73.283 E(NOE )=22.907 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1636.255 E(kin)=793.744 temperature=989.914 | | Etotal =842.510 grad(E)=57.720 E(BOND)=217.787 E(ANGL)=389.603 | | E(IMPR)=97.129 E(VDW )=31.837 E(CDIH)=69.171 E(NOE )=36.984 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1645.778 E(kin)=787.946 temperature=982.682 | | Etotal =857.832 grad(E)=58.820 E(BOND)=211.023 E(ANGL)=428.442 | | E(IMPR)=87.483 E(VDW )=31.500 E(CDIH)=66.696 E(NOE )=32.689 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1632.550 E(kin)=795.518 temperature=992.125 | | Etotal =837.032 grad(E)=64.062 E(BOND)=266.233 E(ANGL)=364.672 | | E(IMPR)=63.179 E(VDW )=33.106 E(CDIH)=78.387 E(NOE )=31.454 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1641.947 E(kin)=848.054 temperature=1057.646 | | Etotal =793.892 grad(E)=60.004 E(BOND)=235.867 E(ANGL)=328.903 | | E(IMPR)=87.317 E(VDW )=31.316 E(CDIH)=90.048 E(NOE )=20.442 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1633.783 E(kin)=771.232 temperature=961.838 | | Etotal =862.551 grad(E)=63.718 E(BOND)=254.143 E(ANGL)=363.185 | | E(IMPR)=89.033 E(VDW )=27.872 E(CDIH)=94.705 E(NOE )=33.613 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1658.002 E(kin)=821.104 temperature=1024.036 | | Etotal =836.898 grad(E)=64.005 E(BOND)=259.458 E(ANGL)=355.141 | | E(IMPR)=93.259 E(VDW )=28.119 E(CDIH)=86.708 E(NOE )=14.212 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1671.071 E(kin)=805.210 temperature=1004.214 | | Etotal =865.861 grad(E)=61.905 E(BOND)=234.865 E(ANGL)=395.261 | | E(IMPR)=87.636 E(VDW )=26.683 E(CDIH)=104.386 E(NOE )=17.030 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1664.352 E(kin)=797.468 temperature=994.558 | | Etotal =866.884 grad(E)=61.839 E(BOND)=241.931 E(ANGL)=385.689 | | E(IMPR)=96.987 E(VDW )=24.420 E(CDIH)=101.244 E(NOE )=16.612 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1629.403 E(kin)=827.164 temperature=1031.593 | | Etotal =802.239 grad(E)=61.706 E(BOND)=231.808 E(ANGL)=348.803 | | E(IMPR)=86.676 E(VDW )=22.989 E(CDIH)=93.157 E(NOE )=18.806 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1645.356 E(kin)=787.141 temperature=981.679 | | Etotal =858.214 grad(E)=61.810 E(BOND)=240.702 E(ANGL)=378.034 | | E(IMPR)=100.006 E(VDW )=23.214 E(CDIH)=87.695 E(NOE )=28.561 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1600.103 E(kin)=774.302 temperature=965.667 | | Etotal =825.800 grad(E)=59.822 E(BOND)=214.050 E(ANGL)=380.554 | | E(IMPR)=101.301 E(VDW )=23.544 E(CDIH)=76.229 E(NOE )=30.122 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1658.365 E(kin)=784.827 temperature=978.792 | | Etotal =873.538 grad(E)=64.681 E(BOND)=259.528 E(ANGL)=381.890 | | E(IMPR)=104.821 E(VDW )=22.802 E(CDIH)=89.009 E(NOE )=15.488 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1599.834 E(kin)=821.310 temperature=1024.293 | | Etotal =778.524 grad(E)=60.657 E(BOND)=216.253 E(ANGL)=355.834 | | E(IMPR)=87.185 E(VDW )=22.489 E(CDIH)=76.987 E(NOE )=19.775 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1581.958 E(kin)=806.437 temperature=1005.743 | | Etotal =775.521 grad(E)=58.646 E(BOND)=228.336 E(ANGL)=342.784 | | E(IMPR)=87.969 E(VDW )=23.158 E(CDIH)=73.767 E(NOE )=19.507 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1642.214 E(kin)=818.704 temperature=1021.043 | | Etotal =823.510 grad(E)=63.608 E(BOND)=234.459 E(ANGL)=333.910 | | E(IMPR)=99.369 E(VDW )=24.610 E(CDIH)=99.289 E(NOE )=31.872 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1610.767 E(kin)=787.309 temperature=981.889 | | Etotal =823.457 grad(E)=63.487 E(BOND)=204.532 E(ANGL)=415.708 | | E(IMPR)=80.114 E(VDW )=25.766 E(CDIH)=77.966 E(NOE )=19.371 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1595.956 E(kin)=832.564 temperature=1038.328 | | Etotal =763.392 grad(E)=58.028 E(BOND)=219.387 E(ANGL)=343.751 | | E(IMPR)=87.365 E(VDW )=25.512 E(CDIH)=65.799 E(NOE )=21.577 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1613.378 E(kin)=792.304 temperature=988.118 | | Etotal =821.074 grad(E)=62.730 E(BOND)=256.790 E(ANGL)=343.368 | | E(IMPR)=97.372 E(VDW )=20.942 E(CDIH)=64.218 E(NOE )=38.384 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1574.613 E(kin)=791.195 temperature=986.734 | | Etotal =783.418 grad(E)=61.437 E(BOND)=234.965 E(ANGL)=361.713 | | E(IMPR)=72.945 E(VDW )=19.943 E(CDIH)=66.104 E(NOE )=27.748 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1579.660 E(kin)=835.927 temperature=1042.522 | | Etotal =743.733 grad(E)=60.555 E(BOND)=221.442 E(ANGL)=329.863 | | E(IMPR)=83.012 E(VDW )=21.025 E(CDIH)=58.656 E(NOE )=29.736 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1616.492 E(kin)=800.911 temperature=998.852 | | Etotal =815.580 grad(E)=61.577 E(BOND)=229.354 E(ANGL)=393.002 | | E(IMPR)=93.902 E(VDW )=18.655 E(CDIH)=54.958 E(NOE )=25.709 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1591.504 E(kin)=817.023 temperature=1018.946 | | Etotal =774.481 grad(E)=62.007 E(BOND)=237.275 E(ANGL)=353.883 | | E(IMPR)=91.381 E(VDW )=19.458 E(CDIH)=49.723 E(NOE )=22.761 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1576.178 E(kin)=718.623 temperature=896.227 | | Etotal =857.555 grad(E)=63.937 E(BOND)=237.360 E(ANGL)=421.828 | | E(IMPR)=86.370 E(VDW )=20.137 E(CDIH)=55.793 E(NOE )=36.067 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1565.680 E(kin)=806.002 temperature=1005.202 | | Etotal =759.678 grad(E)=62.542 E(BOND)=241.374 E(ANGL)=345.789 | | E(IMPR)=73.195 E(VDW )=20.441 E(CDIH)=47.106 E(NOE )=31.774 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1583.060 E(kin)=809.683 temperature=1009.792 | | Etotal =773.377 grad(E)=59.832 E(BOND)=242.055 E(ANGL)=355.475 | | E(IMPR)=81.528 E(VDW )=20.412 E(CDIH)=48.593 E(NOE )=25.314 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1579.262 E(kin)=807.131 temperature=1006.610 | | Etotal =772.131 grad(E)=60.608 E(BOND)=247.783 E(ANGL)=339.185 | | E(IMPR)=63.061 E(VDW )=19.901 E(CDIH)=51.127 E(NOE )=51.073 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1580.932 E(kin)=761.365 temperature=949.532 | | Etotal =819.566 grad(E)=61.685 E(BOND)=270.716 E(ANGL)=377.219 | | E(IMPR)=84.602 E(VDW )=18.866 E(CDIH)=48.933 E(NOE )=19.231 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1589.080 E(kin)=785.176 temperature=979.228 | | Etotal =803.904 grad(E)=62.153 E(BOND)=226.973 E(ANGL)=400.024 | | E(IMPR)=80.212 E(VDW )=19.226 E(CDIH)=53.943 E(NOE )=23.526 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1601.088 E(kin)=816.494 temperature=1018.286 | | Etotal =784.595 grad(E)=61.599 E(BOND)=226.845 E(ANGL)=399.661 | | E(IMPR)=81.530 E(VDW )=19.690 E(CDIH)=44.487 E(NOE )=12.381 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1600.736 E(kin)=799.015 temperature=996.487 | | Etotal =801.721 grad(E)=63.795 E(BOND)=217.844 E(ANGL)=408.591 | | E(IMPR)=99.145 E(VDW )=21.203 E(CDIH)=39.467 E(NOE )=15.470 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1603.046 E(kin)=823.004 temperature=1026.405 | | Etotal =780.042 grad(E)=62.171 E(BOND)=232.702 E(ANGL)=339.188 | | E(IMPR)=95.510 E(VDW )=22.257 E(CDIH)=47.974 E(NOE )=42.412 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1604.921 E(kin)=775.319 temperature=966.935 | | Etotal =829.602 grad(E)=65.172 E(BOND)=290.005 E(ANGL)=346.111 | | E(IMPR)=92.758 E(VDW )=22.450 E(CDIH)=49.719 E(NOE )=28.557 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1553.215 E(kin)=795.864 temperature=992.557 | | Etotal =757.351 grad(E)=65.396 E(BOND)=244.565 E(ANGL)=375.161 | | E(IMPR)=59.610 E(VDW )=21.392 E(CDIH)=44.074 E(NOE )=12.550 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1586.737 E(kin)=785.242 temperature=979.311 | | Etotal =801.494 grad(E)=66.483 E(BOND)=261.189 E(ANGL)=349.692 | | E(IMPR)=104.735 E(VDW )=21.420 E(CDIH)=45.180 E(NOE )=19.279 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1551.199 E(kin)=806.831 temperature=1006.235 | | Etotal =744.368 grad(E)=60.863 E(BOND)=222.922 E(ANGL)=335.142 | | E(IMPR)=91.470 E(VDW )=21.950 E(CDIH)=43.961 E(NOE )=28.923 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1561.159 E(kin)=787.448 temperature=982.062 | | Etotal =773.711 grad(E)=63.751 E(BOND)=245.675 E(ANGL)=381.020 | | E(IMPR)=69.109 E(VDW )=20.878 E(CDIH)=39.981 E(NOE )=17.048 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1603.193 E(kin)=801.237 temperature=999.258 | | Etotal =801.956 grad(E)=65.019 E(BOND)=268.825 E(ANGL)=367.465 | | E(IMPR)=77.985 E(VDW )=21.443 E(CDIH)=38.684 E(NOE )=27.554 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1584.994 E(kin)=824.540 temperature=1028.320 | | Etotal =760.454 grad(E)=63.314 E(BOND)=237.630 E(ANGL)=349.301 | | E(IMPR)=87.122 E(VDW )=22.839 E(CDIH)=46.348 E(NOE )=17.214 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1591.727 E(kin)=767.064 temperature=956.640 | | Etotal =824.664 grad(E)=64.726 E(BOND)=246.980 E(ANGL)=383.082 | | E(IMPR)=98.102 E(VDW )=25.371 E(CDIH)=46.879 E(NOE )=24.251 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1576.454 E(kin)=850.993 temperature=1061.311 | | Etotal =725.462 grad(E)=61.564 E(BOND)=249.639 E(ANGL)=314.520 | | E(IMPR)=79.036 E(VDW )=26.382 E(CDIH)=38.191 E(NOE )=17.692 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1572.750 E(kin)=786.383 temperature=980.733 | | Etotal =786.368 grad(E)=65.929 E(BOND)=270.893 E(ANGL)=350.073 | | E(IMPR)=73.222 E(VDW )=27.708 E(CDIH)=39.162 E(NOE )=25.311 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1603.788 E(kin)=815.797 temperature=1017.417 | | Etotal =787.991 grad(E)=66.454 E(BOND)=259.839 E(ANGL)=351.422 | | E(IMPR)=73.298 E(VDW )=27.830 E(CDIH)=43.365 E(NOE )=32.237 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1616.087 E(kin)=814.826 temperature=1016.205 | | Etotal =801.261 grad(E)=66.460 E(BOND)=279.385 E(ANGL)=330.907 | | E(IMPR)=74.978 E(VDW )=26.131 E(CDIH)=58.821 E(NOE )=31.039 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1611.420 E(kin)=808.066 temperature=1007.775 | | Etotal =803.354 grad(E)=64.231 E(BOND)=265.621 E(ANGL)=340.617 | | E(IMPR)=84.384 E(VDW )=28.651 E(CDIH)=54.304 E(NOE )=29.777 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1646.757 E(kin)=799.150 temperature=996.656 | | Etotal =847.607 grad(E)=65.980 E(BOND)=284.409 E(ANGL)=364.768 | | E(IMPR)=73.220 E(VDW )=30.643 E(CDIH)=63.945 E(NOE )=30.622 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1614.059 E(kin)=796.150 temperature=992.915 | | Etotal =817.909 grad(E)=66.523 E(BOND)=267.187 E(ANGL)=362.345 | | E(IMPR)=81.310 E(VDW )=30.261 E(CDIH)=58.514 E(NOE )=18.292 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1626.888 E(kin)=794.415 temperature=990.750 | | Etotal =832.474 grad(E)=66.464 E(BOND)=259.340 E(ANGL)=388.167 | | E(IMPR)=79.323 E(VDW )=29.545 E(CDIH)=51.171 E(NOE )=24.927 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1633.378 E(kin)=804.207 temperature=1002.962 | | Etotal =829.171 grad(E)=68.200 E(BOND)=291.684 E(ANGL)=352.761 | | E(IMPR)=87.814 E(VDW )=31.188 E(CDIH)=48.675 E(NOE )=17.049 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1627.837 E(kin)=788.641 temperature=983.550 | | Etotal =839.195 grad(E)=64.742 E(BOND)=261.558 E(ANGL)=376.817 | | E(IMPR)=83.503 E(VDW )=30.405 E(CDIH)=55.764 E(NOE )=31.149 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1641.692 E(kin)=838.258 temperature=1045.429 | | Etotal =803.433 grad(E)=62.020 E(BOND)=266.999 E(ANGL)=351.252 | | E(IMPR)=79.747 E(VDW )=32.356 E(CDIH)=52.806 E(NOE )=20.273 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1645.549 E(kin)=786.050 temperature=980.319 | | Etotal =859.499 grad(E)=65.456 E(BOND)=275.906 E(ANGL)=381.239 | | E(IMPR)=80.779 E(VDW )=35.446 E(CDIH)=66.702 E(NOE )=19.427 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1644.640 E(kin)=826.730 temperature=1031.052 | | Etotal =817.910 grad(E)=66.469 E(BOND)=269.137 E(ANGL)=371.932 | | E(IMPR)=73.234 E(VDW )=38.204 E(CDIH)=45.424 E(NOE )=19.979 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1633.402 E(kin)=786.162 temperature=980.458 | | Etotal =847.239 grad(E)=64.942 E(BOND)=285.864 E(ANGL)=363.579 | | E(IMPR)=90.847 E(VDW )=39.237 E(CDIH)=45.804 E(NOE )=21.909 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1643.900 E(kin)=783.004 temperature=976.519 | | Etotal =860.896 grad(E)=64.171 E(BOND)=238.586 E(ANGL)=406.638 | | E(IMPR)=93.485 E(VDW )=37.442 E(CDIH)=53.637 E(NOE )=31.109 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1611.816 E(kin)=771.290 temperature=961.910 | | Etotal =840.526 grad(E)=64.504 E(BOND)=218.409 E(ANGL)=436.278 | | E(IMPR)=81.368 E(VDW )=32.959 E(CDIH)=42.425 E(NOE )=29.087 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1599.707 E(kin)=771.676 temperature=962.392 | | Etotal =828.031 grad(E)=64.802 E(BOND)=260.748 E(ANGL)=400.961 | | E(IMPR)=81.613 E(VDW )=26.733 E(CDIH)=43.564 E(NOE )=14.413 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1595.860 E(kin)=810.979 temperature=1011.408 | | Etotal =784.881 grad(E)=63.132 E(BOND)=239.707 E(ANGL)=373.725 | | E(IMPR)=86.951 E(VDW )=24.801 E(CDIH)=40.353 E(NOE )=19.343 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1580.370 E(kin)=783.936 temperature=977.681 | | Etotal =796.434 grad(E)=64.978 E(BOND)=270.644 E(ANGL)=367.054 | | E(IMPR)=73.072 E(VDW )=23.788 E(CDIH)=36.162 E(NOE )=25.714 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1594.763 E(kin)=851.216 temperature=1061.589 | | Etotal =743.547 grad(E)=63.646 E(BOND)=243.377 E(ANGL)=346.290 | | E(IMPR)=76.841 E(VDW )=24.034 E(CDIH)=33.745 E(NOE )=19.261 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1592.122 E(kin)=779.732 temperature=972.438 | | Etotal =812.390 grad(E)=64.918 E(BOND)=294.438 E(ANGL)=363.871 | | E(IMPR)=75.728 E(VDW )=24.026 E(CDIH)=38.062 E(NOE )=16.265 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1570.848 E(kin)=771.369 temperature=962.008 | | Etotal =799.479 grad(E)=65.147 E(BOND)=230.668 E(ANGL)=408.468 | | E(IMPR)=85.406 E(VDW )=22.321 E(CDIH)=38.060 E(NOE )=14.555 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1576.102 E(kin)=830.760 temperature=1036.078 | | Etotal =745.342 grad(E)=61.848 E(BOND)=239.644 E(ANGL)=349.321 | | E(IMPR)=75.965 E(VDW )=20.083 E(CDIH)=46.134 E(NOE )=14.195 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1578.054 E(kin)=803.184 temperature=1001.687 | | Etotal =774.870 grad(E)=65.642 E(BOND)=282.818 E(ANGL)=344.932 | | E(IMPR)=59.178 E(VDW )=16.025 E(CDIH)=51.526 E(NOE )=20.391 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1579.177 E(kin)=763.614 temperature=952.337 | | Etotal =815.563 grad(E)=64.394 E(BOND)=248.019 E(ANGL)=401.397 | | E(IMPR)=69.687 E(VDW )=17.639 E(CDIH)=58.656 E(NOE )=20.164 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1590.583 E(kin)=794.054 temperature=990.301 | | Etotal =796.529 grad(E)=63.650 E(BOND)=255.255 E(ANGL)=375.474 | | E(IMPR)=75.721 E(VDW )=16.472 E(CDIH)=49.823 E(NOE )=23.784 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1578.564 E(kin)=834.251 temperature=1040.432 | | Etotal =744.313 grad(E)=63.310 E(BOND)=208.136 E(ANGL)=370.976 | | E(IMPR)=90.270 E(VDW )=18.573 E(CDIH)=45.017 E(NOE )=11.342 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1595.173 E(kin)=770.432 temperature=960.841 | | Etotal =824.740 grad(E)=65.247 E(BOND)=259.913 E(ANGL)=400.119 | | E(IMPR)=78.020 E(VDW )=19.215 E(CDIH)=49.565 E(NOE )=17.907 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1616.777 E(kin)=825.095 temperature=1029.012 | | Etotal =791.683 grad(E)=64.821 E(BOND)=280.229 E(ANGL)=330.814 | | E(IMPR)=81.041 E(VDW )=19.796 E(CDIH)=58.309 E(NOE )=21.495 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1605.319 E(kin)=786.354 temperature=980.697 | | Etotal =818.965 grad(E)=67.798 E(BOND)=276.674 E(ANGL)=365.738 | | E(IMPR)=91.185 E(VDW )=19.603 E(CDIH)=38.850 E(NOE )=26.915 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1611.774 E(kin)=803.613 temperature=1002.222 | | Etotal =808.161 grad(E)=63.910 E(BOND)=258.933 E(ANGL)=382.402 | | E(IMPR)=91.313 E(VDW )=19.024 E(CDIH)=31.150 E(NOE )=25.338 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1633.714 E(kin)=812.146 temperature=1012.864 | | Etotal =821.567 grad(E)=66.569 E(BOND)=268.296 E(ANGL)=403.327 | | E(IMPR)=81.283 E(VDW )=17.578 E(CDIH)=35.438 E(NOE )=15.647 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1601.118 E(kin)=777.715 temperature=969.923 | | Etotal =823.403 grad(E)=65.781 E(BOND)=270.283 E(ANGL)=360.189 | | E(IMPR)=93.367 E(VDW )=16.765 E(CDIH)=54.337 E(NOE )=28.462 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1660.961 E(kin)=776.728 temperature=968.693 | | Etotal =884.232 grad(E)=67.387 E(BOND)=277.918 E(ANGL)=410.840 | | E(IMPR)=84.175 E(VDW )=15.683 E(CDIH)=71.487 E(NOE )=24.130 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1678.567 E(kin)=803.297 temperature=1001.827 | | Etotal =875.271 grad(E)=68.844 E(BOND)=271.949 E(ANGL)=397.893 | | E(IMPR)=64.209 E(VDW )=14.394 E(CDIH)=82.915 E(NOE )=43.911 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1659.013 E(kin)=818.183 temperature=1020.392 | | Etotal =840.830 grad(E)=68.124 E(BOND)=282.134 E(ANGL)=377.889 | | E(IMPR)=77.573 E(VDW )=15.985 E(CDIH)=61.579 E(NOE )=25.670 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1656.839 E(kin)=825.934 temperature=1030.060 | | Etotal =830.905 grad(E)=68.354 E(BOND)=266.028 E(ANGL)=384.160 | | E(IMPR)=83.693 E(VDW )=18.830 E(CDIH)=51.528 E(NOE )=26.668 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1596.946 E(kin)=838.717 temperature=1046.002 | | Etotal =758.229 grad(E)=62.023 E(BOND)=239.172 E(ANGL)=357.476 | | E(IMPR)=72.961 E(VDW )=17.984 E(CDIH)=46.048 E(NOE )=24.588 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1610.108 E(kin)=775.125 temperature=966.693 | | Etotal =834.984 grad(E)=69.344 E(BOND)=305.756 E(ANGL)=367.498 | | E(IMPR)=86.228 E(VDW )=19.779 E(CDIH)=38.122 E(NOE )=17.601 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1631.861 E(kin)=828.723 temperature=1033.537 | | Etotal =803.138 grad(E)=63.844 E(BOND)=239.050 E(ANGL)=381.219 | | E(IMPR)=96.535 E(VDW )=19.714 E(CDIH)=40.129 E(NOE )=26.491 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1620.115 E(kin)=818.901 temperature=1021.288 | | Etotal =801.214 grad(E)=66.826 E(BOND)=281.580 E(ANGL)=363.079 | | E(IMPR)=81.843 E(VDW )=17.870 E(CDIH)=36.836 E(NOE )=20.006 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1585.853 E(kin)=794.225 temperature=990.513 | | Etotal =791.628 grad(E)=62.622 E(BOND)=247.280 E(ANGL)=366.560 | | E(IMPR)=106.469 E(VDW )=17.443 E(CDIH)=40.584 E(NOE )=13.291 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1592.765 E(kin)=796.649 temperature=993.536 | | Etotal =796.116 grad(E)=63.953 E(BOND)=226.483 E(ANGL)=383.161 | | E(IMPR)=92.941 E(VDW )=17.902 E(CDIH)=47.569 E(NOE )=28.061 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1622.123 E(kin)=826.933 temperature=1031.306 | | Etotal =795.189 grad(E)=62.695 E(BOND)=211.442 E(ANGL)=403.890 | | E(IMPR)=103.804 E(VDW )=20.848 E(CDIH)=41.780 E(NOE )=13.425 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1575.174 E(kin)=838.871 temperature=1046.194 | | Etotal =736.303 grad(E)=63.890 E(BOND)=252.573 E(ANGL)=340.654 | | E(IMPR)=65.146 E(VDW )=21.304 E(CDIH)=45.513 E(NOE )=11.113 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1589.103 E(kin)=778.833 temperature=971.318 | | Etotal =810.270 grad(E)=65.866 E(BOND)=256.855 E(ANGL)=390.876 | | E(IMPR)=89.157 E(VDW )=23.398 E(CDIH)=37.711 E(NOE )=12.273 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1606.029 E(kin)=831.568 temperature=1037.086 | | Etotal =774.460 grad(E)=60.692 E(BOND)=233.737 E(ANGL)=396.768 | | E(IMPR)=67.981 E(VDW )=24.818 E(CDIH)=41.254 E(NOE )=9.902 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1633.123 E(kin)=774.776 temperature=966.258 | | Etotal =858.347 grad(E)=68.211 E(BOND)=262.325 E(ANGL)=387.545 | | E(IMPR)=97.187 E(VDW )=28.090 E(CDIH)=44.998 E(NOE )=38.203 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1594.287 E(kin)=824.717 temperature=1028.541 | | Etotal =769.571 grad(E)=61.420 E(BOND)=258.230 E(ANGL)=363.581 | | E(IMPR)=77.549 E(VDW )=29.554 E(CDIH)=31.218 E(NOE )=9.438 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1595.758 E(kin)=807.662 temperature=1007.271 | | Etotal =788.096 grad(E)=63.970 E(BOND)=270.133 E(ANGL)=352.501 | | E(IMPR)=66.662 E(VDW )=29.323 E(CDIH)=37.040 E(NOE )=32.436 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1582.349 E(kin)=858.672 temperature=1070.889 | | Etotal =723.677 grad(E)=60.575 E(BOND)=243.679 E(ANGL)=343.110 | | E(IMPR)=57.034 E(VDW )=30.097 E(CDIH)=34.496 E(NOE )=15.260 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1601.198 E(kin)=805.596 temperature=1004.695 | | Etotal =795.602 grad(E)=64.295 E(BOND)=267.839 E(ANGL)=365.754 | | E(IMPR)=84.137 E(VDW )=28.951 E(CDIH)=37.064 E(NOE )=11.858 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1626.405 E(kin)=770.098 temperature=960.424 | | Etotal =856.306 grad(E)=64.263 E(BOND)=249.036 E(ANGL)=441.750 | | E(IMPR)=79.535 E(VDW )=29.241 E(CDIH)=42.060 E(NOE )=14.684 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1662.283 E(kin)=773.745 temperature=964.971 | | Etotal =888.538 grad(E)=67.967 E(BOND)=265.393 E(ANGL)=458.201 | | E(IMPR)=82.751 E(VDW )=29.707 E(CDIH)=40.556 E(NOE )=11.930 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1622.443 E(kin)=834.355 temperature=1040.561 | | Etotal =788.089 grad(E)=62.868 E(BOND)=223.473 E(ANGL)=400.941 | | E(IMPR)=80.407 E(VDW )=26.790 E(CDIH)=39.303 E(NOE )=17.175 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1613.839 E(kin)=831.481 temperature=1036.977 | | Etotal =782.358 grad(E)=63.257 E(BOND)=225.780 E(ANGL)=389.013 | | E(IMPR)=63.053 E(VDW )=24.370 E(CDIH)=55.836 E(NOE )=24.306 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1613.737 E(kin)=775.492 temperature=967.150 | | Etotal =838.245 grad(E)=65.280 E(BOND)=256.262 E(ANGL)=411.155 | | E(IMPR)=86.595 E(VDW )=22.818 E(CDIH)=45.361 E(NOE )=16.054 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1615.663 E(kin)=810.256 temperature=1010.506 | | Etotal =805.407 grad(E)=62.971 E(BOND)=234.849 E(ANGL)=411.108 | | E(IMPR)=75.126 E(VDW )=21.791 E(CDIH)=39.029 E(NOE )=23.503 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1617.996 E(kin)=823.467 temperature=1026.983 | | Etotal =794.529 grad(E)=67.086 E(BOND)=270.340 E(ANGL)=374.929 | | E(IMPR)=67.855 E(VDW )=19.456 E(CDIH)=33.850 E(NOE )=28.099 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1620.403 E(kin)=811.840 temperature=1012.482 | | Etotal =808.563 grad(E)=65.600 E(BOND)=294.219 E(ANGL)=361.928 | | E(IMPR)=76.399 E(VDW )=16.991 E(CDIH)=41.535 E(NOE )=17.490 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1618.183 E(kin)=776.443 temperature=968.337 | | Etotal =841.740 grad(E)=65.219 E(BOND)=290.372 E(ANGL)=393.486 | | E(IMPR)=72.672 E(VDW )=15.981 E(CDIH)=37.793 E(NOE )=31.437 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1606.061 E(kin)=824.057 temperature=1027.718 | | Etotal =782.004 grad(E)=64.876 E(BOND)=255.532 E(ANGL)=375.168 | | E(IMPR)=91.610 E(VDW )=17.130 E(CDIH)=33.660 E(NOE )=8.904 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1565.909 E(kin)=830.935 temperature=1036.296 | | Etotal =734.974 grad(E)=62.536 E(BOND)=250.945 E(ANGL)=355.675 | | E(IMPR)=69.046 E(VDW )=16.907 E(CDIH)=28.876 E(NOE )=13.526 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1556.638 E(kin)=772.836 temperature=963.839 | | Etotal =783.801 grad(E)=65.116 E(BOND)=280.912 E(ANGL)=369.993 | | E(IMPR)=78.160 E(VDW )=18.377 E(CDIH)=22.198 E(NOE )=14.162 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1532.435 E(kin)=774.501 temperature=965.915 | | Etotal =757.934 grad(E)=65.513 E(BOND)=253.518 E(ANGL)=379.518 | | E(IMPR)=69.752 E(VDW )=17.597 E(CDIH)=26.571 E(NOE )=10.978 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1553.253 E(kin)=819.612 temperature=1022.175 | | Etotal =733.641 grad(E)=62.875 E(BOND)=266.388 E(ANGL)=336.474 | | E(IMPR)=57.228 E(VDW )=17.716 E(CDIH)=32.677 E(NOE )=23.157 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1583.712 E(kin)=808.595 temperature=1008.435 | | Etotal =775.117 grad(E)=61.530 E(BOND)=212.273 E(ANGL)=422.056 | | E(IMPR)=75.222 E(VDW )=17.918 E(CDIH)=32.078 E(NOE )=15.569 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1617.857 E(kin)=824.593 temperature=1028.386 | | Etotal =793.265 grad(E)=63.136 E(BOND)=263.117 E(ANGL)=375.619 | | E(IMPR)=74.386 E(VDW )=18.499 E(CDIH)=24.354 E(NOE )=37.289 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1611.156 E(kin)=769.880 temperature=960.152 | | Etotal =841.276 grad(E)=65.226 E(BOND)=234.015 E(ANGL)=420.268 | | E(IMPR)=101.723 E(VDW )=20.391 E(CDIH)=36.243 E(NOE )=28.635 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1604.624 E(kin)=800.555 temperature=998.408 | | Etotal =804.069 grad(E)=64.394 E(BOND)=235.623 E(ANGL)=400.782 | | E(IMPR)=79.717 E(VDW )=18.937 E(CDIH)=43.048 E(NOE )=25.962 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1594.996 E(kin)=829.998 temperature=1035.128 | | Etotal =764.998 grad(E)=65.382 E(BOND)=262.184 E(ANGL)=356.556 | | E(IMPR)=76.863 E(VDW )=18.958 E(CDIH)=36.009 E(NOE )=14.428 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1601.374 E(kin)=802.106 temperature=1000.342 | | Etotal =799.268 grad(E)=64.637 E(BOND)=266.792 E(ANGL)=357.278 | | E(IMPR)=99.161 E(VDW )=19.474 E(CDIH)=38.747 E(NOE )=17.816 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1600.614 E(kin)=814.286 temperature=1015.533 | | Etotal =786.328 grad(E)=66.895 E(BOND)=264.867 E(ANGL)=359.579 | | E(IMPR)=74.681 E(VDW )=20.781 E(CDIH)=51.700 E(NOE )=14.720 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1605.650 E(kin)=769.336 temperature=959.474 | | Etotal =836.314 grad(E)=62.356 E(BOND)=246.230 E(ANGL)=382.958 | | E(IMPR)=129.587 E(VDW )=21.558 E(CDIH)=40.475 E(NOE )=15.506 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1590.864 E(kin)=747.208 temperature=931.876 | | Etotal =843.656 grad(E)=67.366 E(BOND)=293.338 E(ANGL)=374.182 | | E(IMPR)=91.766 E(VDW )=22.584 E(CDIH)=34.970 E(NOE )=26.816 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1629.456 E(kin)=811.799 temperature=1012.431 | | Etotal =817.657 grad(E)=65.435 E(BOND)=280.767 E(ANGL)=376.701 | | E(IMPR)=63.185 E(VDW )=22.351 E(CDIH)=42.213 E(NOE )=32.439 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1632.637 E(kin)=828.467 temperature=1033.219 | | Etotal =804.169 grad(E)=62.245 E(BOND)=243.727 E(ANGL)=356.843 | | E(IMPR)=100.884 E(VDW )=22.641 E(CDIH)=60.268 E(NOE )=19.806 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1615.968 E(kin)=824.669 temperature=1028.481 | | Etotal =791.299 grad(E)=63.512 E(BOND)=259.554 E(ANGL)=355.943 | | E(IMPR)=86.554 E(VDW )=20.670 E(CDIH)=47.072 E(NOE )=21.507 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1594.332 E(kin)=793.194 temperature=989.228 | | Etotal =801.137 grad(E)=63.992 E(BOND)=268.673 E(ANGL)=382.411 | | E(IMPR)=72.661 E(VDW )=21.785 E(CDIH)=43.598 E(NOE )=12.008 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1631.358 E(kin)=739.618 temperature=922.410 | | Etotal =891.740 grad(E)=68.681 E(BOND)=280.703 E(ANGL)=413.586 | | E(IMPR)=103.506 E(VDW )=22.554 E(CDIH)=47.411 E(NOE )=23.980 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1660.485 E(kin)=835.835 temperature=1042.408 | | Etotal =824.649 grad(E)=62.472 E(BOND)=230.087 E(ANGL)=373.536 | | E(IMPR)=118.006 E(VDW )=24.380 E(CDIH)=52.139 E(NOE )=26.502 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1647.008 E(kin)=825.223 temperature=1029.172 | | Etotal =821.785 grad(E)=66.146 E(BOND)=261.074 E(ANGL)=379.355 | | E(IMPR)=85.874 E(VDW )=25.952 E(CDIH)=47.905 E(NOE )=21.624 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1608.881 E(kin)=878.902 temperature=1096.118 | | Etotal =729.979 grad(E)=58.286 E(BOND)=214.137 E(ANGL)=359.043 | | E(IMPR)=60.143 E(VDW )=23.876 E(CDIH)=50.061 E(NOE )=22.720 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1597.167 E(kin)=792.741 temperature=988.663 | | Etotal =804.426 grad(E)=66.326 E(BOND)=263.893 E(ANGL)=381.644 | | E(IMPR)=71.480 E(VDW )=24.141 E(CDIH)=42.589 E(NOE )=20.680 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1635.024 E(kin)=843.576 temperature=1052.062 | | Etotal =791.447 grad(E)=63.232 E(BOND)=247.333 E(ANGL)=397.410 | | E(IMPR)=67.439 E(VDW )=20.373 E(CDIH)=36.134 E(NOE )=22.757 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1613.617 E(kin)=741.892 temperature=925.246 | | Etotal =871.725 grad(E)=69.439 E(BOND)=271.138 E(ANGL)=415.285 | | E(IMPR)=96.032 E(VDW )=19.128 E(CDIH)=44.305 E(NOE )=25.838 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1612.086 E(kin)=807.388 temperature=1006.930 | | Etotal =804.698 grad(E)=66.283 E(BOND)=289.892 E(ANGL)=356.788 | | E(IMPR)=83.474 E(VDW )=18.846 E(CDIH)=34.842 E(NOE )=20.856 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1593.897 E(kin)=713.382 temperature=889.690 | | Etotal =880.515 grad(E)=70.840 E(BOND)=308.495 E(ANGL)=407.760 | | E(IMPR)=93.432 E(VDW )=19.294 E(CDIH)=31.095 E(NOE )=20.439 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1604.682 E(kin)=750.829 temperature=936.393 | | Etotal =853.853 grad(E)=67.552 E(BOND)=323.231 E(ANGL)=346.871 | | E(IMPR)=108.457 E(VDW )=18.397 E(CDIH)=37.078 E(NOE )=19.818 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1633.251 E(kin)=839.789 temperature=1047.339 | | Etotal =793.462 grad(E)=62.908 E(BOND)=268.595 E(ANGL)=350.417 | | E(IMPR)=84.558 E(VDW )=20.730 E(CDIH)=41.079 E(NOE )=28.082 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1619.205 E(kin)=798.118 temperature=995.369 | | Etotal =821.087 grad(E)=65.958 E(BOND)=287.188 E(ANGL)=364.688 | | E(IMPR)=81.351 E(VDW )=23.910 E(CDIH)=46.582 E(NOE )=17.369 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1631.815 E(kin)=781.289 temperature=974.380 | | Etotal =850.526 grad(E)=67.226 E(BOND)=294.079 E(ANGL)=381.529 | | E(IMPR)=101.578 E(VDW )=23.115 E(CDIH)=36.070 E(NOE )=14.156 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1612.296 E(kin)=806.074 temperature=1005.292 | | Etotal =806.221 grad(E)=65.201 E(BOND)=267.546 E(ANGL)=388.222 | | E(IMPR)=63.662 E(VDW )=23.313 E(CDIH)=36.691 E(NOE )=26.787 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1626.700 E(kin)=811.789 temperature=1012.418 | | Etotal =814.911 grad(E)=66.266 E(BOND)=269.984 E(ANGL)=389.115 | | E(IMPR)=76.590 E(VDW )=24.584 E(CDIH)=37.518 E(NOE )=17.120 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1640.056 E(kin)=840.040 temperature=1047.652 | | Etotal =800.016 grad(E)=67.761 E(BOND)=267.790 E(ANGL)=398.125 | | E(IMPR)=64.352 E(VDW )=25.823 E(CDIH)=36.310 E(NOE )=7.616 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1650.894 E(kin)=826.681 temperature=1030.991 | | Etotal =824.213 grad(E)=64.467 E(BOND)=238.866 E(ANGL)=410.246 | | E(IMPR)=86.342 E(VDW )=23.526 E(CDIH)=37.177 E(NOE )=28.056 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1640.966 E(kin)=825.156 temperature=1029.090 | | Etotal =815.810 grad(E)=68.805 E(BOND)=289.663 E(ANGL)=370.670 | | E(IMPR)=57.695 E(VDW )=24.455 E(CDIH)=45.432 E(NOE )=27.896 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1624.201 E(kin)=812.076 temperature=1012.776 | | Etotal =812.126 grad(E)=65.210 E(BOND)=267.019 E(ANGL)=375.929 | | E(IMPR)=84.032 E(VDW )=26.965 E(CDIH)=35.634 E(NOE )=22.547 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1635.951 E(kin)=818.912 temperature=1021.302 | | Etotal =817.039 grad(E)=68.077 E(BOND)=272.057 E(ANGL)=388.807 | | E(IMPR)=72.535 E(VDW )=27.042 E(CDIH)=34.569 E(NOE )=22.029 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1609.541 E(kin)=798.301 temperature=995.597 | | Etotal =811.241 grad(E)=67.207 E(BOND)=277.725 E(ANGL)=397.871 | | E(IMPR)=65.276 E(VDW )=25.550 E(CDIH)=27.093 E(NOE )=17.727 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1615.243 E(kin)=830.581 temperature=1035.855 | | Etotal =784.662 grad(E)=64.076 E(BOND)=279.582 E(ANGL)=365.362 | | E(IMPR)=72.949 E(VDW )=23.866 E(CDIH)=24.956 E(NOE )=17.947 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1613.967 E(kin)=801.771 temperature=999.925 | | Etotal =812.196 grad(E)=68.864 E(BOND)=290.686 E(ANGL)=376.604 | | E(IMPR)=74.029 E(VDW )=22.411 E(CDIH)=24.631 E(NOE )=23.834 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1601.596 E(kin)=825.896 temperature=1030.012 | | Etotal =775.700 grad(E)=65.882 E(BOND)=283.351 E(ANGL)=364.828 | | E(IMPR)=62.895 E(VDW )=21.680 E(CDIH)=29.779 E(NOE )=13.167 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1621.824 E(kin)=818.147 temperature=1020.347 | | Etotal =803.677 grad(E)=67.747 E(BOND)=258.881 E(ANGL)=403.733 | | E(IMPR)=57.642 E(VDW )=22.525 E(CDIH)=44.039 E(NOE )=16.857 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1608.749 E(kin)=795.210 temperature=991.742 | | Etotal =813.539 grad(E)=66.428 E(BOND)=268.743 E(ANGL)=390.665 | | E(IMPR)=72.199 E(VDW )=23.123 E(CDIH)=42.094 E(NOE )=16.715 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1601.811 E(kin)=804.017 temperature=1002.725 | | Etotal =797.794 grad(E)=67.723 E(BOND)=301.558 E(ANGL)=352.241 | | E(IMPR)=63.467 E(VDW )=21.668 E(CDIH)=37.858 E(NOE )=21.002 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1618.736 E(kin)=743.278 temperature=926.975 | | Etotal =875.458 grad(E)=71.867 E(BOND)=302.517 E(ANGL)=430.198 | | E(IMPR)=66.740 E(VDW )=21.415 E(CDIH)=37.322 E(NOE )=17.266 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1624.058 E(kin)=795.042 temperature=991.533 | | Etotal =829.015 grad(E)=67.718 E(BOND)=286.348 E(ANGL)=393.248 | | E(IMPR)=66.342 E(VDW )=19.177 E(CDIH)=41.067 E(NOE )=22.833 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1636.990 E(kin)=814.713 temperature=1016.065 | | Etotal =822.277 grad(E)=65.243 E(BOND)=264.737 E(ANGL)=382.358 | | E(IMPR)=80.008 E(VDW )=18.712 E(CDIH)=50.445 E(NOE )=26.016 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1614.985 E(kin)=841.605 temperature=1049.603 | | Etotal =773.380 grad(E)=65.032 E(BOND)=257.353 E(ANGL)=377.391 | | E(IMPR)=63.389 E(VDW )=19.735 E(CDIH)=47.974 E(NOE )=7.539 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1633.710 E(kin)=841.863 temperature=1049.925 | | Etotal =791.847 grad(E)=64.348 E(BOND)=271.069 E(ANGL)=365.259 | | E(IMPR)=80.693 E(VDW )=19.099 E(CDIH)=40.077 E(NOE )=15.650 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1611.307 E(kin)=808.736 temperature=1008.611 | | Etotal =802.571 grad(E)=66.620 E(BOND)=279.453 E(ANGL)=375.047 | | E(IMPR)=77.676 E(VDW )=17.538 E(CDIH)=35.073 E(NOE )=17.783 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1632.637 E(kin)=809.063 temperature=1009.019 | | Etotal =823.573 grad(E)=67.794 E(BOND)=298.016 E(ANGL)=372.692 | | E(IMPR)=81.712 E(VDW )=17.023 E(CDIH)=28.365 E(NOE )=25.765 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1641.433 E(kin)=764.323 temperature=953.222 | | Etotal =877.109 grad(E)=69.231 E(BOND)=286.430 E(ANGL)=435.369 | | E(IMPR)=90.872 E(VDW )=16.044 E(CDIH)=30.159 E(NOE )=18.234 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1619.345 E(kin)=822.329 temperature=1025.563 | | Etotal =797.016 grad(E)=67.149 E(BOND)=257.695 E(ANGL)=394.672 | | E(IMPR)=74.097 E(VDW )=16.566 E(CDIH)=36.701 E(NOE )=17.284 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1605.612 E(kin)=758.719 temperature=946.233 | | Etotal =846.893 grad(E)=67.777 E(BOND)=291.921 E(ANGL)=389.526 | | E(IMPR)=84.094 E(VDW )=16.255 E(CDIH)=44.913 E(NOE )=20.184 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1655.463 E(kin)=807.394 temperature=1006.937 | | Etotal =848.069 grad(E)=65.908 E(BOND)=274.870 E(ANGL)=397.615 | | E(IMPR)=84.355 E(VDW )=16.311 E(CDIH)=52.558 E(NOE )=22.360 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1679.006 E(kin)=801.141 temperature=999.139 | | Etotal =877.864 grad(E)=69.714 E(BOND)=267.480 E(ANGL)=442.577 | | E(IMPR)=77.473 E(VDW )=15.927 E(CDIH)=51.443 E(NOE )=22.965 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1664.306 E(kin)=826.156 temperature=1030.336 | | Etotal =838.151 grad(E)=67.530 E(BOND)=265.311 E(ANGL)=401.954 | | E(IMPR)=76.082 E(VDW )=14.162 E(CDIH)=49.237 E(NOE )=31.405 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1678.620 E(kin)=785.002 temperature=979.011 | | Etotal =893.618 grad(E)=71.092 E(BOND)=301.231 E(ANGL)=428.876 | | E(IMPR)=99.564 E(VDW )=14.315 E(CDIH)=37.078 E(NOE )=12.554 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1685.654 E(kin)=807.559 temperature=1007.143 | | Etotal =878.095 grad(E)=70.346 E(BOND)=310.128 E(ANGL)=395.111 | | E(IMPR)=87.716 E(VDW )=14.188 E(CDIH)=58.602 E(NOE )=12.349 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1680.024 E(kin)=782.774 temperature=976.232 | | Etotal =897.250 grad(E)=71.832 E(BOND)=320.980 E(ANGL)=411.582 | | E(IMPR)=70.584 E(VDW )=14.799 E(CDIH)=60.614 E(NOE )=18.692 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1651.011 E(kin)=832.068 temperature=1037.709 | | Etotal =818.943 grad(E)=70.634 E(BOND)=309.442 E(ANGL)=361.631 | | E(IMPR)=57.534 E(VDW )=15.738 E(CDIH)=55.829 E(NOE )=18.769 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1657.440 E(kin)=800.525 temperature=998.370 | | Etotal =856.915 grad(E)=72.401 E(BOND)=305.231 E(ANGL)=385.875 | | E(IMPR)=80.660 E(VDW )=15.992 E(CDIH)=52.136 E(NOE )=17.020 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1659.926 E(kin)=770.872 temperature=961.389 | | Etotal =889.054 grad(E)=70.984 E(BOND)=317.300 E(ANGL)=397.626 | | E(IMPR)=90.732 E(VDW )=15.234 E(CDIH)=48.994 E(NOE )=19.169 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1651.430 E(kin)=852.136 temperature=1062.737 | | Etotal =799.294 grad(E)=64.874 E(BOND)=285.733 E(ANGL)=362.934 | | E(IMPR)=75.417 E(VDW )=15.550 E(CDIH)=47.969 E(NOE )=11.691 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1619.345 E(kin)=775.559 temperature=967.234 | | Etotal =843.786 grad(E)=69.069 E(BOND)=293.777 E(ANGL)=396.401 | | E(IMPR)=78.509 E(VDW )=17.952 E(CDIH)=41.711 E(NOE )=15.435 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1621.581 E(kin)=777.199 temperature=969.279 | | Etotal =844.383 grad(E)=69.020 E(BOND)=267.273 E(ANGL)=401.973 | | E(IMPR)=83.874 E(VDW )=20.624 E(CDIH)=51.199 E(NOE )=19.441 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1649.081 E(kin)=827.908 temperature=1032.521 | | Etotal =821.173 grad(E)=67.979 E(BOND)=268.472 E(ANGL)=392.040 | | E(IMPR)=62.866 E(VDW )=22.473 E(CDIH)=42.308 E(NOE )=33.015 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1625.387 E(kin)=792.167 temperature=987.947 | | Etotal =833.221 grad(E)=67.458 E(BOND)=261.376 E(ANGL)=410.572 | | E(IMPR)=82.022 E(VDW )=23.357 E(CDIH)=39.903 E(NOE )=15.991 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1634.355 E(kin)=792.863 temperature=988.815 | | Etotal =841.492 grad(E)=68.545 E(BOND)=287.433 E(ANGL)=394.576 | | E(IMPR)=83.344 E(VDW )=23.766 E(CDIH)=37.353 E(NOE )=15.019 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1618.587 E(kin)=801.205 temperature=999.218 | | Etotal =817.383 grad(E)=64.509 E(BOND)=215.213 E(ANGL)=426.315 | | E(IMPR)=97.645 E(VDW )=23.466 E(CDIH)=45.108 E(NOE )=9.636 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1636.796 E(kin)=798.267 temperature=995.555 | | Etotal =838.528 grad(E)=68.416 E(BOND)=307.916 E(ANGL)=347.649 | | E(IMPR)=95.408 E(VDW )=26.549 E(CDIH)=43.692 E(NOE )=17.313 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1627.327 E(kin)=762.135 temperature=950.493 | | Etotal =865.192 grad(E)=69.158 E(BOND)=305.001 E(ANGL)=389.878 | | E(IMPR)=80.357 E(VDW )=28.260 E(CDIH)=54.191 E(NOE )=7.506 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1655.792 E(kin)=849.666 temperature=1059.657 | | Etotal =806.126 grad(E)=64.279 E(BOND)=259.376 E(ANGL)=352.335 | | E(IMPR)=119.774 E(VDW )=28.407 E(CDIH)=33.473 E(NOE )=12.761 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1618.315 E(kin)=802.640 temperature=1001.008 | | Etotal =815.675 grad(E)=65.907 E(BOND)=304.731 E(ANGL)=354.049 | | E(IMPR)=74.743 E(VDW )=28.196 E(CDIH)=34.149 E(NOE )=19.808 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1646.300 E(kin)=787.291 temperature=981.866 | | Etotal =859.008 grad(E)=67.246 E(BOND)=260.672 E(ANGL)=424.760 | | E(IMPR)=104.543 E(VDW )=27.449 E(CDIH)=25.613 E(NOE )=15.971 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1630.326 E(kin)=823.197 temperature=1026.646 | | Etotal =807.129 grad(E)=67.472 E(BOND)=285.223 E(ANGL)=352.767 | | E(IMPR)=97.589 E(VDW )=27.894 E(CDIH)=27.683 E(NOE )=15.973 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1646.188 E(kin)=802.471 temperature=1000.798 | | Etotal =843.717 grad(E)=68.981 E(BOND)=281.312 E(ANGL)=388.342 | | E(IMPR)=104.802 E(VDW )=27.965 E(CDIH)=28.581 E(NOE )=12.716 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1640.043 E(kin)=822.279 temperature=1025.502 | | Etotal =817.764 grad(E)=68.482 E(BOND)=287.138 E(ANGL)=358.463 | | E(IMPR)=89.183 E(VDW )=27.542 E(CDIH)=27.211 E(NOE )=28.227 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1633.601 E(kin)=754.142 temperature=940.524 | | Etotal =879.459 grad(E)=68.306 E(BOND)=306.428 E(ANGL)=411.980 | | E(IMPR)=91.420 E(VDW )=25.018 E(CDIH)=27.927 E(NOE )=16.687 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1615.384 E(kin)=852.222 temperature=1062.845 | | Etotal =763.162 grad(E)=63.327 E(BOND)=252.727 E(ANGL)=359.405 | | E(IMPR)=79.316 E(VDW )=23.747 E(CDIH)=27.904 E(NOE )=20.063 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1625.960 E(kin)=821.753 temperature=1024.845 | | Etotal =804.207 grad(E)=67.033 E(BOND)=262.233 E(ANGL)=375.071 | | E(IMPR)=84.209 E(VDW )=20.002 E(CDIH)=39.851 E(NOE )=22.842 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1632.547 E(kin)=807.653 temperature=1007.260 | | Etotal =824.894 grad(E)=64.933 E(BOND)=273.641 E(ANGL)=384.084 | | E(IMPR)=93.982 E(VDW )=17.720 E(CDIH)=46.497 E(NOE )=8.970 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1642.341 E(kin)=784.088 temperature=977.871 | | Etotal =858.254 grad(E)=65.898 E(BOND)=257.535 E(ANGL)=420.350 | | E(IMPR)=111.680 E(VDW )=17.183 E(CDIH)=39.487 E(NOE )=12.019 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1631.307 E(kin)=773.376 temperature=964.512 | | Etotal =857.931 grad(E)=66.343 E(BOND)=268.424 E(ANGL)=413.058 | | E(IMPR)=101.059 E(VDW )=15.778 E(CDIH)=36.578 E(NOE )=23.034 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1622.672 E(kin)=794.199 temperature=990.482 | | Etotal =828.472 grad(E)=64.333 E(BOND)=254.827 E(ANGL)=422.238 | | E(IMPR)=89.900 E(VDW )=14.990 E(CDIH)=32.531 E(NOE )=13.985 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1625.643 E(kin)=799.910 temperature=997.604 | | Etotal =825.733 grad(E)=67.588 E(BOND)=251.720 E(ANGL)=419.403 | | E(IMPR)=95.847 E(VDW )=16.607 E(CDIH)=31.051 E(NOE )=11.105 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1658.422 E(kin)=780.357 temperature=973.218 | | Etotal =878.066 grad(E)=67.874 E(BOND)=317.090 E(ANGL)=384.785 | | E(IMPR)=98.118 E(VDW )=16.986 E(CDIH)=39.721 E(NOE )=21.365 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1631.327 E(kin)=834.494 temperature=1040.735 | | Etotal =796.833 grad(E)=65.420 E(BOND)=256.424 E(ANGL)=395.161 | | E(IMPR)=79.892 E(VDW )=15.813 E(CDIH)=33.122 E(NOE )=16.421 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1598.397 E(kin)=789.601 temperature=984.747 | | Etotal =808.796 grad(E)=66.235 E(BOND)=302.617 E(ANGL)=358.402 | | E(IMPR)=80.795 E(VDW )=15.012 E(CDIH)=31.306 E(NOE )=20.664 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1610.465 E(kin)=815.268 temperature=1016.757 | | Etotal =795.197 grad(E)=64.641 E(BOND)=246.694 E(ANGL)=390.774 | | E(IMPR)=92.127 E(VDW )=14.909 E(CDIH)=29.859 E(NOE )=20.834 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1612.393 E(kin)=789.179 temperature=984.220 | | Etotal =823.215 grad(E)=66.595 E(BOND)=279.045 E(ANGL)=405.220 | | E(IMPR)=79.222 E(VDW )=15.637 E(CDIH)=28.784 E(NOE )=15.307 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1586.567 E(kin)=860.552 temperature=1073.233 | | Etotal =726.015 grad(E)=61.449 E(BOND)=232.753 E(ANGL)=365.604 | | E(IMPR)=65.549 E(VDW )=16.615 E(CDIH)=30.399 E(NOE )=15.095 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1591.517 E(kin)=789.556 temperature=984.691 | | Etotal =801.960 grad(E)=66.320 E(BOND)=269.237 E(ANGL)=376.867 | | E(IMPR)=90.916 E(VDW )=19.748 E(CDIH)=30.436 E(NOE )=14.756 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1611.346 E(kin)=745.148 temperature=929.307 | | Etotal =866.199 grad(E)=66.021 E(BOND)=324.905 E(ANGL)=389.214 | | E(IMPR)=78.661 E(VDW )=20.939 E(CDIH)=38.957 E(NOE )=13.523 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1604.282 E(kin)=798.477 temperature=995.816 | | Etotal =805.805 grad(E)=68.482 E(BOND)=301.825 E(ANGL)=372.462 | | E(IMPR)=70.108 E(VDW )=22.262 E(CDIH)=26.823 E(NOE )=12.325 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1614.205 E(kin)=758.434 temperature=945.877 | | Etotal =855.771 grad(E)=68.032 E(BOND)=316.650 E(ANGL)=395.909 | | E(IMPR)=76.351 E(VDW )=23.163 E(CDIH)=27.490 E(NOE )=16.208 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1608.976 E(kin)=814.118 temperature=1015.323 | | Etotal =794.858 grad(E)=63.624 E(BOND)=267.541 E(ANGL)=375.685 | | E(IMPR)=81.591 E(VDW )=22.677 E(CDIH)=28.762 E(NOE )=18.601 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1608.570 E(kin)=818.426 temperature=1020.695 | | Etotal =790.145 grad(E)=63.543 E(BOND)=278.691 E(ANGL)=375.085 | | E(IMPR)=63.548 E(VDW )=25.368 E(CDIH)=31.796 E(NOE )=15.657 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1655.676 E(kin)=759.509 temperature=947.218 | | Etotal =896.167 grad(E)=70.739 E(BOND)=299.350 E(ANGL)=427.702 | | E(IMPR)=85.419 E(VDW )=24.788 E(CDIH)=41.852 E(NOE )=17.056 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1640.073 E(kin)=798.296 temperature=995.591 | | Etotal =841.777 grad(E)=67.704 E(BOND)=287.107 E(ANGL)=389.031 | | E(IMPR)=84.405 E(VDW )=22.972 E(CDIH)=41.697 E(NOE )=16.564 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1624.742 E(kin)=816.162 temperature=1017.872 | | Etotal =808.580 grad(E)=64.230 E(BOND)=280.227 E(ANGL)=365.028 | | E(IMPR)=86.612 E(VDW )=24.741 E(CDIH)=36.883 E(NOE )=15.089 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1639.794 E(kin)=840.840 temperature=1048.650 | | Etotal =798.954 grad(E)=64.787 E(BOND)=270.429 E(ANGL)=341.693 | | E(IMPR)=100.399 E(VDW )=27.081 E(CDIH)=35.329 E(NOE )=24.024 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1623.035 E(kin)=783.384 temperature=976.993 | | Etotal =839.651 grad(E)=65.800 E(BOND)=269.696 E(ANGL)=403.240 | | E(IMPR)=90.865 E(VDW )=25.229 E(CDIH)=37.108 E(NOE )=13.513 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1612.409 E(kin)=847.253 temperature=1056.647 | | Etotal =765.156 grad(E)=63.645 E(BOND)=264.031 E(ANGL)=357.362 | | E(IMPR)=70.198 E(VDW )=25.172 E(CDIH)=32.690 E(NOE )=15.702 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1629.900 E(kin)=844.913 temperature=1053.728 | | Etotal =784.987 grad(E)=66.252 E(BOND)=263.255 E(ANGL)=388.220 | | E(IMPR)=72.215 E(VDW )=24.018 E(CDIH)=25.311 E(NOE )=11.969 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1609.872 E(kin)=789.950 temperature=985.182 | | Etotal =819.922 grad(E)=67.153 E(BOND)=257.226 E(ANGL)=407.103 | | E(IMPR)=69.441 E(VDW )=22.496 E(CDIH)=37.426 E(NOE )=26.230 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1659.905 E(kin)=831.194 temperature=1036.619 | | Etotal =828.711 grad(E)=64.736 E(BOND)=267.762 E(ANGL)=411.822 | | E(IMPR)=68.314 E(VDW )=24.031 E(CDIH)=37.429 E(NOE )=19.353 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1627.373 E(kin)=817.974 temperature=1020.132 | | Etotal =809.399 grad(E)=66.435 E(BOND)=282.875 E(ANGL)=384.041 | | E(IMPR)=78.443 E(VDW )=25.305 E(CDIH)=28.353 E(NOE )=10.382 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1629.926 E(kin)=809.721 temperature=1009.840 | | Etotal =820.205 grad(E)=63.843 E(BOND)=283.289 E(ANGL)=372.082 | | E(IMPR)=84.156 E(VDW )=24.469 E(CDIH)=31.757 E(NOE )=24.451 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3037.142 E(kin)=788.355 temperature=983.193 | | Etotal =2248.787 grad(E)=153.030 E(BOND)=253.590 E(ANGL)=1008.876 | | E(IMPR)=909.839 E(VDW )=22.734 E(CDIH)=31.877 E(NOE )=21.872 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1839.187 E(kin)=883.039 temperature=1101.278 | | Etotal =956.148 grad(E)=100.000 E(BOND)=336.921 E(ANGL)=392.519 | | E(IMPR)=150.445 E(VDW )=22.002 E(CDIH)=36.562 E(NOE )=17.699 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1758.612 E(kin)=856.552 temperature=1068.244 | | Etotal =902.060 grad(E)=97.859 E(BOND)=289.165 E(ANGL)=402.787 | | E(IMPR)=133.501 E(VDW )=19.434 E(CDIH)=38.561 E(NOE )=18.613 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1730.171 E(kin)=798.735 temperature=996.138 | | Etotal =931.436 grad(E)=97.065 E(BOND)=320.164 E(ANGL)=377.316 | | E(IMPR)=162.973 E(VDW )=19.198 E(CDIH)=38.477 E(NOE )=13.309 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1744.328 E(kin)=852.402 temperature=1063.068 | | Etotal =891.926 grad(E)=98.394 E(BOND)=225.151 E(ANGL)=433.386 | | E(IMPR)=153.437 E(VDW )=18.426 E(CDIH)=31.727 E(NOE )=29.799 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1726.511 E(kin)=807.010 temperature=1006.458 | | Etotal =919.501 grad(E)=97.222 E(BOND)=295.300 E(ANGL)=415.507 | | E(IMPR)=138.762 E(VDW )=18.330 E(CDIH)=25.697 E(NOE )=25.904 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1701.571 E(kin)=835.927 temperature=1042.522 | | Etotal =865.644 grad(E)=90.529 E(BOND)=346.184 E(ANGL)=364.212 | | E(IMPR)=98.591 E(VDW )=16.953 E(CDIH)=29.049 E(NOE )=10.654 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1731.552 E(kin)=820.624 temperature=1023.436 | | Etotal =910.928 grad(E)=97.939 E(BOND)=286.892 E(ANGL)=428.315 | | E(IMPR)=133.403 E(VDW )=16.464 E(CDIH)=31.974 E(NOE )=13.879 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1732.658 E(kin)=798.130 temperature=995.384 | | Etotal =934.528 grad(E)=98.706 E(BOND)=301.863 E(ANGL)=438.600 | | E(IMPR)=129.482 E(VDW )=16.457 E(CDIH)=39.613 E(NOE )=8.514 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1703.571 E(kin)=788.146 temperature=982.932 | | Etotal =915.426 grad(E)=95.769 E(BOND)=337.929 E(ANGL)=405.331 | | E(IMPR)=116.968 E(VDW )=15.852 E(CDIH)=27.843 E(NOE )=11.504 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1715.537 E(kin)=788.190 temperature=982.987 | | Etotal =927.347 grad(E)=100.225 E(BOND)=282.747 E(ANGL)=460.870 | | E(IMPR)=121.689 E(VDW )=16.818 E(CDIH)=28.790 E(NOE )=16.434 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1713.865 E(kin)=849.985 temperature=1060.055 | | Etotal =863.880 grad(E)=92.133 E(BOND)=267.419 E(ANGL)=432.032 | | E(IMPR)=97.640 E(VDW )=15.388 E(CDIH)=26.463 E(NOE )=24.938 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1726.218 E(kin)=802.520 temperature=1000.859 | | Etotal =923.698 grad(E)=95.390 E(BOND)=311.864 E(ANGL)=431.428 | | E(IMPR)=117.547 E(VDW )=16.707 E(CDIH)=29.863 E(NOE )=16.289 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1732.614 E(kin)=809.643 temperature=1009.742 | | Etotal =922.971 grad(E)=95.551 E(BOND)=304.169 E(ANGL)=443.214 | | E(IMPR)=114.738 E(VDW )=16.624 E(CDIH)=34.391 E(NOE )=9.836 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1731.002 E(kin)=796.553 temperature=993.417 | | Etotal =934.450 grad(E)=98.959 E(BOND)=279.828 E(ANGL)=439.242 | | E(IMPR)=149.451 E(VDW )=16.093 E(CDIH)=27.740 E(NOE )=22.096 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1718.658 E(kin)=795.650 temperature=992.291 | | Etotal =923.007 grad(E)=95.343 E(BOND)=308.605 E(ANGL)=433.009 | | E(IMPR)=111.691 E(VDW )=15.238 E(CDIH)=31.422 E(NOE )=23.042 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1727.009 E(kin)=811.375 temperature=1011.903 | | Etotal =915.633 grad(E)=98.498 E(BOND)=290.811 E(ANGL)=438.453 | | E(IMPR)=123.834 E(VDW )=15.648 E(CDIH)=28.129 E(NOE )=18.757 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1697.741 E(kin)=809.796 temperature=1009.933 | | Etotal =887.945 grad(E)=94.068 E(BOND)=334.613 E(ANGL)=385.655 | | E(IMPR)=104.825 E(VDW )=14.403 E(CDIH)=29.635 E(NOE )=18.814 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1700.151 E(kin)=782.599 temperature=976.014 | | Etotal =917.552 grad(E)=96.462 E(BOND)=334.088 E(ANGL)=415.906 | | E(IMPR)=103.596 E(VDW )=15.381 E(CDIH)=30.427 E(NOE )=18.154 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1691.561 E(kin)=811.852 temperature=1012.497 | | Etotal =879.710 grad(E)=93.584 E(BOND)=321.488 E(ANGL)=388.928 | | E(IMPR)=113.011 E(VDW )=15.703 E(CDIH)=23.441 E(NOE )=17.139 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1706.150 E(kin)=771.966 temperature=962.754 | | Etotal =934.183 grad(E)=96.190 E(BOND)=285.755 E(ANGL)=471.770 | | E(IMPR)=104.218 E(VDW )=17.049 E(CDIH)=29.936 E(NOE )=25.456 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1706.207 E(kin)=837.681 temperature=1044.709 | | Etotal =868.526 grad(E)=96.011 E(BOND)=288.894 E(ANGL)=388.598 | | E(IMPR)=129.678 E(VDW )=16.426 E(CDIH)=21.205 E(NOE )=23.724 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1710.021 E(kin)=843.905 temperature=1052.471 | | Etotal =866.116 grad(E)=96.417 E(BOND)=272.346 E(ANGL)=403.765 | | E(IMPR)=128.056 E(VDW )=15.698 E(CDIH)=29.869 E(NOE )=16.382 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1710.242 E(kin)=766.018 temperature=955.335 | | Etotal =944.225 grad(E)=98.522 E(BOND)=293.243 E(ANGL)=425.218 | | E(IMPR)=164.691 E(VDW )=15.140 E(CDIH)=31.333 E(NOE )=14.598 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1719.236 E(kin)=808.980 temperature=1008.915 | | Etotal =910.256 grad(E)=94.564 E(BOND)=316.810 E(ANGL)=412.370 | | E(IMPR)=111.575 E(VDW )=14.032 E(CDIH)=37.926 E(NOE )=17.543 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1708.564 E(kin)=832.821 temperature=1038.649 | | Etotal =875.743 grad(E)=92.192 E(BOND)=270.396 E(ANGL)=434.473 | | E(IMPR)=110.857 E(VDW )=13.598 E(CDIH)=34.616 E(NOE )=11.804 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1712.498 E(kin)=833.836 temperature=1039.914 | | Etotal =878.663 grad(E)=93.322 E(BOND)=270.318 E(ANGL)=450.785 | | E(IMPR)=96.643 E(VDW )=12.819 E(CDIH)=30.321 E(NOE )=17.776 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1701.573 E(kin)=761.247 temperature=949.385 | | Etotal =940.326 grad(E)=99.895 E(BOND)=314.459 E(ANGL)=443.178 | | E(IMPR)=124.852 E(VDW )=13.093 E(CDIH)=28.161 E(NOE )=16.582 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1719.386 E(kin)=797.466 temperature=994.556 | | Etotal =921.920 grad(E)=99.557 E(BOND)=293.016 E(ANGL)=432.576 | | E(IMPR)=145.074 E(VDW )=13.919 E(CDIH)=27.018 E(NOE )=10.316 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1712.187 E(kin)=796.179 temperature=992.950 | | Etotal =916.008 grad(E)=96.892 E(BOND)=289.758 E(ANGL)=434.161 | | E(IMPR)=134.516 E(VDW )=14.045 E(CDIH)=26.294 E(NOE )=17.234 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1710.788 E(kin)=819.565 temperature=1022.116 | | Etotal =891.224 grad(E)=94.220 E(BOND)=298.724 E(ANGL)=407.183 | | E(IMPR)=112.165 E(VDW )=14.173 E(CDIH)=24.422 E(NOE )=34.557 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1713.124 E(kin)=805.571 temperature=1004.663 | | Etotal =907.554 grad(E)=99.868 E(BOND)=313.740 E(ANGL)=424.899 | | E(IMPR)=108.635 E(VDW )=14.752 E(CDIH)=24.483 E(NOE )=21.045 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1701.489 E(kin)=783.796 temperature=977.508 | | Etotal =917.693 grad(E)=99.141 E(BOND)=298.885 E(ANGL)=425.283 | | E(IMPR)=131.911 E(VDW )=14.800 E(CDIH)=23.599 E(NOE )=23.215 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1718.053 E(kin)=785.419 temperature=979.532 | | Etotal =932.634 grad(E)=100.078 E(BOND)=319.678 E(ANGL)=447.013 | | E(IMPR)=112.669 E(VDW )=14.141 E(CDIH)=30.474 E(NOE )=8.659 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1718.605 E(kin)=764.154 temperature=953.010 | | Etotal =954.451 grad(E)=101.916 E(BOND)=340.126 E(ANGL)=436.418 | | E(IMPR)=119.846 E(VDW )=14.073 E(CDIH)=30.596 E(NOE )=13.392 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1743.253 E(kin)=788.706 temperature=983.630 | | Etotal =954.547 grad(E)=102.916 E(BOND)=351.800 E(ANGL)=386.385 | | E(IMPR)=140.032 E(VDW )=14.612 E(CDIH)=33.973 E(NOE )=27.745 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1739.146 E(kin)=795.982 temperature=992.705 | | Etotal =943.164 grad(E)=100.095 E(BOND)=307.424 E(ANGL)=439.693 | | E(IMPR)=124.971 E(VDW )=16.519 E(CDIH)=39.309 E(NOE )=15.247 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1726.701 E(kin)=842.213 temperature=1050.362 | | Etotal =884.488 grad(E)=97.518 E(BOND)=293.160 E(ANGL)=392.516 | | E(IMPR)=141.705 E(VDW )=18.153 E(CDIH)=26.560 E(NOE )=12.393 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1740.860 E(kin)=773.743 temperature=964.969 | | Etotal =967.117 grad(E)=105.437 E(BOND)=292.713 E(ANGL)=471.134 | | E(IMPR)=137.913 E(VDW )=20.411 E(CDIH)=23.997 E(NOE )=20.948 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1746.308 E(kin)=780.187 temperature=973.007 | | Etotal =966.120 grad(E)=103.863 E(BOND)=380.914 E(ANGL)=400.835 | | E(IMPR)=112.538 E(VDW )=22.766 E(CDIH)=30.428 E(NOE )=18.639 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1750.489 E(kin)=784.815 temperature=978.778 | | Etotal =965.674 grad(E)=105.569 E(BOND)=328.031 E(ANGL)=424.105 | | E(IMPR)=133.907 E(VDW )=23.484 E(CDIH)=35.295 E(NOE )=20.852 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1734.733 E(kin)=781.839 temperature=975.067 | | Etotal =952.894 grad(E)=102.184 E(BOND)=324.186 E(ANGL)=431.730 | | E(IMPR)=131.903 E(VDW )=21.330 E(CDIH)=29.091 E(NOE )=14.655 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1756.888 E(kin)=789.415 temperature=984.515 | | Etotal =967.472 grad(E)=107.221 E(BOND)=332.536 E(ANGL)=428.119 | | E(IMPR)=134.019 E(VDW )=20.375 E(CDIH)=35.255 E(NOE )=17.167 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1745.875 E(kin)=807.234 temperature=1006.738 | | Etotal =938.641 grad(E)=98.977 E(BOND)=340.486 E(ANGL)=390.518 | | E(IMPR)=127.365 E(VDW )=19.931 E(CDIH)=44.603 E(NOE )=15.739 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1721.208 E(kin)=807.313 temperature=1006.836 | | Etotal =913.895 grad(E)=96.665 E(BOND)=285.118 E(ANGL)=452.195 | | E(IMPR)=105.769 E(VDW )=19.781 E(CDIH)=31.642 E(NOE )=19.390 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1732.697 E(kin)=841.428 temperature=1049.382 | | Etotal =891.269 grad(E)=97.994 E(BOND)=311.189 E(ANGL)=409.396 | | E(IMPR)=108.624 E(VDW )=17.787 E(CDIH)=28.605 E(NOE )=15.668 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1714.225 E(kin)=802.950 temperature=1001.395 | | Etotal =911.276 grad(E)=97.838 E(BOND)=307.498 E(ANGL)=404.460 | | E(IMPR)=130.774 E(VDW )=17.393 E(CDIH)=28.309 E(NOE )=22.841 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1714.766 E(kin)=760.868 temperature=948.912 | | Etotal =953.898 grad(E)=100.705 E(BOND)=321.256 E(ANGL)=423.205 | | E(IMPR)=141.695 E(VDW )=17.356 E(CDIH)=25.139 E(NOE )=25.247 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1724.729 E(kin)=766.047 temperature=955.372 | | Etotal =958.682 grad(E)=100.979 E(BOND)=349.336 E(ANGL)=414.003 | | E(IMPR)=127.095 E(VDW )=17.536 E(CDIH)=21.851 E(NOE )=28.860 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1718.543 E(kin)=836.072 temperature=1042.703 | | Etotal =882.471 grad(E)=98.178 E(BOND)=306.090 E(ANGL)=396.621 | | E(IMPR)=114.426 E(VDW )=18.341 E(CDIH)=29.713 E(NOE )=17.280 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1734.904 E(kin)=827.452 temperature=1031.952 | | Etotal =907.452 grad(E)=97.423 E(BOND)=347.493 E(ANGL)=401.457 | | E(IMPR)=92.585 E(VDW )=18.584 E(CDIH)=33.306 E(NOE )=14.027 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1737.660 E(kin)=816.750 temperature=1018.605 | | Etotal =920.910 grad(E)=99.060 E(BOND)=315.020 E(ANGL)=441.121 | | E(IMPR)=99.036 E(VDW )=17.726 E(CDIH)=30.682 E(NOE )=17.326 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1716.569 E(kin)=800.492 temperature=998.329 | | Etotal =916.077 grad(E)=100.822 E(BOND)=313.668 E(ANGL)=403.032 | | E(IMPR)=127.473 E(VDW )=16.990 E(CDIH)=32.881 E(NOE )=22.033 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1723.451 E(kin)=757.041 temperature=944.139 | | Etotal =966.410 grad(E)=101.729 E(BOND)=350.874 E(ANGL)=441.146 | | E(IMPR)=114.648 E(VDW )=15.417 E(CDIH)=25.707 E(NOE )=18.619 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1749.526 E(kin)=794.160 temperature=990.432 | | Etotal =955.366 grad(E)=101.903 E(BOND)=309.468 E(ANGL)=430.280 | | E(IMPR)=146.508 E(VDW )=16.447 E(CDIH)=23.275 E(NOE )=29.387 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1720.403 E(kin)=802.713 temperature=1001.099 | | Etotal =917.690 grad(E)=94.888 E(BOND)=318.071 E(ANGL)=406.822 | | E(IMPR)=129.520 E(VDW )=16.608 E(CDIH)=29.544 E(NOE )=17.125 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1731.772 E(kin)=813.600 temperature=1014.677 | | Etotal =918.172 grad(E)=102.161 E(BOND)=298.921 E(ANGL)=445.496 | | E(IMPR)=108.636 E(VDW )=17.957 E(CDIH)=29.803 E(NOE )=17.359 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1729.254 E(kin)=830.990 temperature=1036.365 | | Etotal =898.265 grad(E)=100.045 E(BOND)=322.152 E(ANGL)=406.352 | | E(IMPR)=107.998 E(VDW )=18.577 E(CDIH)=29.981 E(NOE )=13.204 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1725.195 E(kin)=781.179 temperature=974.243 | | Etotal =944.016 grad(E)=101.390 E(BOND)=319.240 E(ANGL)=442.785 | | E(IMPR)=108.106 E(VDW )=19.533 E(CDIH)=33.104 E(NOE )=21.249 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1732.352 E(kin)=775.861 temperature=967.611 | | Etotal =956.490 grad(E)=101.023 E(BOND)=300.745 E(ANGL)=468.393 | | E(IMPR)=117.945 E(VDW )=20.984 E(CDIH)=25.286 E(NOE )=23.137 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1720.936 E(kin)=818.725 temperature=1021.069 | | Etotal =902.211 grad(E)=96.005 E(BOND)=320.857 E(ANGL)=410.426 | | E(IMPR)=103.622 E(VDW )=21.620 E(CDIH)=24.416 E(NOE )=21.270 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1725.306 E(kin)=839.587 temperature=1047.087 | | Etotal =885.719 grad(E)=96.074 E(BOND)=283.230 E(ANGL)=435.987 | | E(IMPR)=101.567 E(VDW )=22.069 E(CDIH)=23.184 E(NOE )=19.681 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1696.331 E(kin)=812.526 temperature=1013.338 | | Etotal =883.805 grad(E)=96.892 E(BOND)=254.851 E(ANGL)=425.860 | | E(IMPR)=139.439 E(VDW )=22.218 E(CDIH)=23.204 E(NOE )=18.233 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1740.809 E(kin)=786.396 temperature=980.749 | | Etotal =954.413 grad(E)=103.945 E(BOND)=299.139 E(ANGL)=464.310 | | E(IMPR)=110.641 E(VDW )=21.180 E(CDIH)=37.889 E(NOE )=21.254 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1730.793 E(kin)=813.309 temperature=1014.314 | | Etotal =917.483 grad(E)=104.472 E(BOND)=311.581 E(ANGL)=395.409 | | E(IMPR)=145.850 E(VDW )=21.400 E(CDIH)=32.286 E(NOE )=10.957 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1736.013 E(kin)=791.184 temperature=986.721 | | Etotal =944.829 grad(E)=101.202 E(BOND)=312.857 E(ANGL)=423.479 | | E(IMPR)=137.735 E(VDW )=20.499 E(CDIH)=31.563 E(NOE )=18.697 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1757.697 E(kin)=865.943 temperature=1079.956 | | Etotal =891.755 grad(E)=101.551 E(BOND)=245.492 E(ANGL)=441.805 | | E(IMPR)=134.203 E(VDW )=19.102 E(CDIH)=27.299 E(NOE )=23.854 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1728.646 E(kin)=820.350 temperature=1023.095 | | Etotal =908.296 grad(E)=101.611 E(BOND)=307.327 E(ANGL)=407.131 | | E(IMPR)=126.576 E(VDW )=19.558 E(CDIH)=23.896 E(NOE )=23.809 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1737.516 E(kin)=783.206 temperature=976.771 | | Etotal =954.310 grad(E)=101.634 E(BOND)=335.208 E(ANGL)=442.765 | | E(IMPR)=108.990 E(VDW )=19.660 E(CDIH)=30.418 E(NOE )=17.268 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1733.625 E(kin)=778.399 temperature=970.777 | | Etotal =955.226 grad(E)=101.522 E(BOND)=307.169 E(ANGL)=462.650 | | E(IMPR)=119.989 E(VDW )=19.091 E(CDIH)=25.901 E(NOE )=20.424 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1752.080 E(kin)=830.645 temperature=1035.934 | | Etotal =921.435 grad(E)=103.642 E(BOND)=300.595 E(ANGL)=406.876 | | E(IMPR)=146.373 E(VDW )=18.759 E(CDIH)=33.404 E(NOE )=15.428 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1746.235 E(kin)=834.647 temperature=1040.926 | | Etotal =911.588 grad(E)=97.929 E(BOND)=348.292 E(ANGL)=395.280 | | E(IMPR)=101.289 E(VDW )=19.015 E(CDIH)=29.590 E(NOE )=18.121 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1706.115 E(kin)=768.489 temperature=958.417 | | Etotal =937.626 grad(E)=101.635 E(BOND)=289.587 E(ANGL)=449.529 | | E(IMPR)=135.693 E(VDW )=16.770 E(CDIH)=26.953 E(NOE )=19.094 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1738.488 E(kin)=786.109 temperature=980.392 | | Etotal =952.379 grad(E)=105.518 E(BOND)=280.828 E(ANGL)=443.177 | | E(IMPR)=160.399 E(VDW )=17.247 E(CDIH)=33.252 E(NOE )=17.475 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1723.035 E(kin)=833.299 temperature=1039.245 | | Etotal =889.736 grad(E)=96.732 E(BOND)=277.446 E(ANGL)=436.563 | | E(IMPR)=113.999 E(VDW )=16.567 E(CDIH)=29.836 E(NOE )=15.325 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1715.674 E(kin)=765.677 temperature=954.910 | | Etotal =949.997 grad(E)=98.751 E(BOND)=297.990 E(ANGL)=451.357 | | E(IMPR)=134.803 E(VDW )=16.655 E(CDIH)=22.107 E(NOE )=27.085 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1735.139 E(kin)=810.791 temperature=1011.174 | | Etotal =924.348 grad(E)=97.520 E(BOND)=365.809 E(ANGL)=381.377 | | E(IMPR)=104.604 E(VDW )=15.566 E(CDIH)=30.567 E(NOE )=26.426 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1746.308 E(kin)=778.750 temperature=971.214 | | Etotal =967.558 grad(E)=100.666 E(BOND)=367.631 E(ANGL)=450.414 | | E(IMPR)=82.746 E(VDW )=16.286 E(CDIH)=28.777 E(NOE )=21.704 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1728.781 E(kin)=818.733 temperature=1021.078 | | Etotal =910.048 grad(E)=95.708 E(BOND)=324.155 E(ANGL)=405.343 | | E(IMPR)=121.007 E(VDW )=16.535 E(CDIH)=30.414 E(NOE )=12.594 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1737.307 E(kin)=807.985 temperature=1007.674 | | Etotal =929.323 grad(E)=97.866 E(BOND)=363.626 E(ANGL)=415.623 | | E(IMPR)=87.497 E(VDW )=15.440 E(CDIH)=37.190 E(NOE )=9.947 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1716.453 E(kin)=796.075 temperature=992.820 | | Etotal =920.379 grad(E)=99.868 E(BOND)=340.981 E(ANGL)=393.950 | | E(IMPR)=121.182 E(VDW )=13.892 E(CDIH)=29.451 E(NOE )=20.922 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1722.107 E(kin)=853.069 temperature=1063.901 | | Etotal =869.037 grad(E)=98.341 E(BOND)=292.595 E(ANGL)=421.311 | | E(IMPR)=93.597 E(VDW )=13.490 E(CDIH)=27.360 E(NOE )=20.685 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1726.415 E(kin)=742.880 temperature=926.479 | | Etotal =983.536 grad(E)=100.544 E(BOND)=292.916 E(ANGL)=517.564 | | E(IMPR)=110.338 E(VDW )=14.228 E(CDIH)=29.328 E(NOE )=19.162 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1717.022 E(kin)=756.325 temperature=943.246 | | Etotal =960.697 grad(E)=97.669 E(BOND)=352.089 E(ANGL)=416.325 | | E(IMPR)=127.826 E(VDW )=14.292 E(CDIH)=31.153 E(NOE )=19.011 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1711.988 E(kin)=804.861 temperature=1003.778 | | Etotal =907.127 grad(E)=96.929 E(BOND)=306.680 E(ANGL)=429.420 | | E(IMPR)=100.076 E(VDW )=16.365 E(CDIH)=32.392 E(NOE )=22.193 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1743.991 E(kin)=788.261 temperature=983.075 | | Etotal =955.730 grad(E)=100.905 E(BOND)=301.683 E(ANGL)=469.010 | | E(IMPR)=121.450 E(VDW )=17.238 E(CDIH)=27.113 E(NOE )=19.236 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1729.880 E(kin)=803.495 temperature=1002.075 | | Etotal =926.385 grad(E)=100.243 E(BOND)=320.243 E(ANGL)=432.057 | | E(IMPR)=106.608 E(VDW )=15.857 E(CDIH)=25.764 E(NOE )=25.855 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1725.710 E(kin)=844.364 temperature=1053.044 | | Etotal =881.346 grad(E)=96.279 E(BOND)=313.549 E(ANGL)=388.401 | | E(IMPR)=114.877 E(VDW )=16.567 E(CDIH)=26.258 E(NOE )=21.693 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1709.662 E(kin)=794.938 temperature=991.402 | | Etotal =914.724 grad(E)=96.513 E(BOND)=322.960 E(ANGL)=412.779 | | E(IMPR)=121.747 E(VDW )=17.157 E(CDIH)=27.825 E(NOE )=12.256 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1735.416 E(kin)=855.168 temperature=1066.518 | | Etotal =880.249 grad(E)=93.326 E(BOND)=344.488 E(ANGL)=371.224 | | E(IMPR)=91.566 E(VDW )=17.500 E(CDIH)=36.367 E(NOE )=19.104 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1719.500 E(kin)=774.779 temperature=966.261 | | Etotal =944.722 grad(E)=95.302 E(BOND)=337.307 E(ANGL)=446.283 | | E(IMPR)=100.804 E(VDW )=16.696 E(CDIH)=34.177 E(NOE )=9.455 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1710.764 E(kin)=821.753 temperature=1024.845 | | Etotal =889.011 grad(E)=96.799 E(BOND)=296.306 E(ANGL)=421.430 | | E(IMPR)=104.819 E(VDW )=18.482 E(CDIH)=27.682 E(NOE )=20.292 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1714.017 E(kin)=803.900 temperature=1002.579 | | Etotal =910.118 grad(E)=96.196 E(BOND)=319.037 E(ANGL)=392.017 | | E(IMPR)=133.324 E(VDW )=17.779 E(CDIH)=24.573 E(NOE )=23.388 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1727.365 E(kin)=804.061 temperature=1002.780 | | Etotal =923.304 grad(E)=95.708 E(BOND)=325.568 E(ANGL)=420.888 | | E(IMPR)=125.688 E(VDW )=16.549 E(CDIH)=22.939 E(NOE )=11.672 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1719.110 E(kin)=899.759 temperature=1122.129 | | Etotal =819.351 grad(E)=90.008 E(BOND)=256.417 E(ANGL)=391.505 | | E(IMPR)=122.482 E(VDW )=16.334 E(CDIH)=20.990 E(NOE )=11.623 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1712.001 E(kin)=743.819 temperature=927.650 | | Etotal =968.182 grad(E)=101.107 E(BOND)=322.080 E(ANGL)=440.163 | | E(IMPR)=153.557 E(VDW )=15.421 E(CDIH)=25.023 E(NOE )=11.939 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1729.288 E(kin)=759.234 temperature=946.875 | | Etotal =970.054 grad(E)=101.729 E(BOND)=317.425 E(ANGL)=479.936 | | E(IMPR)=103.026 E(VDW )=16.262 E(CDIH)=34.096 E(NOE )=19.309 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1717.766 E(kin)=830.547 temperature=1035.812 | | Etotal =887.219 grad(E)=94.165 E(BOND)=358.710 E(ANGL)=388.583 | | E(IMPR)=85.562 E(VDW )=15.496 E(CDIH)=24.449 E(NOE )=14.418 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1721.234 E(kin)=849.798 temperature=1059.822 | | Etotal =871.435 grad(E)=93.857 E(BOND)=296.183 E(ANGL)=405.503 | | E(IMPR)=107.351 E(VDW )=15.451 E(CDIH)=26.905 E(NOE )=20.043 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1742.974 E(kin)=761.176 temperature=949.296 | | Etotal =981.798 grad(E)=104.070 E(BOND)=369.670 E(ANGL)=464.351 | | E(IMPR)=92.702 E(VDW )=14.763 E(CDIH)=20.723 E(NOE )=19.588 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1711.006 E(kin)=758.995 temperature=946.577 | | Etotal =952.011 grad(E)=100.123 E(BOND)=358.647 E(ANGL)=440.841 | | E(IMPR)=99.286 E(VDW )=13.891 E(CDIH)=21.569 E(NOE )=17.776 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1726.718 E(kin)=809.748 temperature=1009.873 | | Etotal =916.970 grad(E)=100.497 E(BOND)=341.877 E(ANGL)=384.908 | | E(IMPR)=128.482 E(VDW )=14.210 E(CDIH)=24.201 E(NOE )=23.292 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1712.603 E(kin)=774.244 temperature=965.594 | | Etotal =938.360 grad(E)=97.220 E(BOND)=340.475 E(ANGL)=452.866 | | E(IMPR)=93.346 E(VDW )=13.613 E(CDIH)=22.622 E(NOE )=15.439 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1713.097 E(kin)=775.672 temperature=967.375 | | Etotal =937.425 grad(E)=100.767 E(BOND)=322.445 E(ANGL)=439.400 | | E(IMPR)=120.786 E(VDW )=14.720 E(CDIH)=22.632 E(NOE )=17.442 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1738.721 E(kin)=801.643 temperature=999.765 | | Etotal =937.078 grad(E)=98.347 E(BOND)=338.399 E(ANGL)=451.991 | | E(IMPR)=77.051 E(VDW )=16.082 E(CDIH)=28.588 E(NOE )=24.968 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1737.551 E(kin)=786.514 temperature=980.897 | | Etotal =951.037 grad(E)=101.634 E(BOND)=356.683 E(ANGL)=416.752 | | E(IMPR)=108.423 E(VDW )=17.325 E(CDIH)=31.523 E(NOE )=20.332 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1735.446 E(kin)=748.197 temperature=933.110 | | Etotal =987.249 grad(E)=101.588 E(BOND)=325.939 E(ANGL)=480.159 | | E(IMPR)=112.605 E(VDW )=17.497 E(CDIH)=29.059 E(NOE )=21.990 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1730.486 E(kin)=825.720 temperature=1029.792 | | Etotal =904.766 grad(E)=99.261 E(BOND)=319.145 E(ANGL)=427.102 | | E(IMPR)=99.345 E(VDW )=17.254 E(CDIH)=27.916 E(NOE )=14.005 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1727.819 E(kin)=809.958 temperature=1010.135 | | Etotal =917.862 grad(E)=98.244 E(BOND)=306.814 E(ANGL)=434.718 | | E(IMPR)=108.921 E(VDW )=19.175 E(CDIH)=28.210 E(NOE )=20.023 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1743.217 E(kin)=827.502 temperature=1032.014 | | Etotal =915.715 grad(E)=101.674 E(BOND)=307.393 E(ANGL)=430.081 | | E(IMPR)=106.866 E(VDW )=18.761 E(CDIH)=30.322 E(NOE )=22.292 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1731.742 E(kin)=826.366 temperature=1030.598 | | Etotal =905.377 grad(E)=98.592 E(BOND)=319.279 E(ANGL)=394.529 | | E(IMPR)=117.434 E(VDW )=18.522 E(CDIH)=33.078 E(NOE )=22.535 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1720.292 E(kin)=816.745 temperature=1018.600 | | Etotal =903.547 grad(E)=98.365 E(BOND)=295.582 E(ANGL)=436.684 | | E(IMPR)=103.432 E(VDW )=18.635 E(CDIH)=26.359 E(NOE )=22.854 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1713.990 E(kin)=830.333 temperature=1035.546 | | Etotal =883.657 grad(E)=92.575 E(BOND)=300.328 E(ANGL)=414.911 | | E(IMPR)=102.171 E(VDW )=17.335 E(CDIH)=30.291 E(NOE )=18.621 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1730.084 E(kin)=743.407 temperature=927.137 | | Etotal =986.677 grad(E)=103.627 E(BOND)=332.451 E(ANGL)=451.088 | | E(IMPR)=138.116 E(VDW )=16.782 E(CDIH)=26.991 E(NOE )=21.249 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1716.571 E(kin)=828.548 temperature=1033.319 | | Etotal =888.023 grad(E)=99.141 E(BOND)=329.963 E(ANGL)=385.218 | | E(IMPR)=112.271 E(VDW )=14.772 E(CDIH)=22.565 E(NOE )=23.233 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1730.470 E(kin)=760.704 temperature=948.707 | | Etotal =969.766 grad(E)=105.217 E(BOND)=326.874 E(ANGL)=461.481 | | E(IMPR)=129.059 E(VDW )=15.137 E(CDIH)=20.056 E(NOE )=17.161 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1740.369 E(kin)=809.915 temperature=1010.082 | | Etotal =930.454 grad(E)=101.054 E(BOND)=300.831 E(ANGL)=443.743 | | E(IMPR)=120.159 E(VDW )=14.930 E(CDIH)=27.510 E(NOE )=23.282 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1740.981 E(kin)=802.082 temperature=1000.312 | | Etotal =938.899 grad(E)=98.613 E(BOND)=306.694 E(ANGL)=441.210 | | E(IMPR)=131.515 E(VDW )=14.553 E(CDIH)=29.795 E(NOE )=15.131 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1759.004 E(kin)=802.002 temperature=1000.213 | | Etotal =957.002 grad(E)=103.517 E(BOND)=321.110 E(ANGL)=450.351 | | E(IMPR)=125.749 E(VDW )=14.119 E(CDIH)=27.958 E(NOE )=17.714 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1722.676 E(kin)=799.260 temperature=996.793 | | Etotal =923.416 grad(E)=101.382 E(BOND)=297.779 E(ANGL)=469.944 | | E(IMPR)=98.530 E(VDW )=14.142 E(CDIH)=28.115 E(NOE )=14.907 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1689.909 E(kin)=827.703 temperature=1032.266 | | Etotal =862.205 grad(E)=95.757 E(BOND)=330.722 E(ANGL)=367.833 | | E(IMPR)=109.287 E(VDW )=12.795 E(CDIH)=28.158 E(NOE )=13.410 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1709.244 E(kin)=780.987 temperature=974.004 | | Etotal =928.256 grad(E)=101.913 E(BOND)=323.637 E(ANGL)=422.479 | | E(IMPR)=120.516 E(VDW )=13.108 E(CDIH)=22.897 E(NOE )=25.618 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1708.123 E(kin)=806.022 temperature=1005.226 | | Etotal =902.101 grad(E)=100.617 E(BOND)=290.412 E(ANGL)=435.088 | | E(IMPR)=124.924 E(VDW )=13.508 E(CDIH)=25.991 E(NOE )=12.180 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1704.262 E(kin)=805.340 temperature=1004.376 | | Etotal =898.921 grad(E)=98.237 E(BOND)=307.420 E(ANGL)=403.911 | | E(IMPR)=114.808 E(VDW )=13.840 E(CDIH)=30.068 E(NOE )=28.874 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1729.058 E(kin)=800.720 temperature=998.614 | | Etotal =928.337 grad(E)=101.725 E(BOND)=341.270 E(ANGL)=396.141 | | E(IMPR)=127.643 E(VDW )=14.045 E(CDIH)=27.340 E(NOE )=21.899 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1748.663 E(kin)=827.205 temperature=1031.645 | | Etotal =921.458 grad(E)=106.181 E(BOND)=299.294 E(ANGL)=432.107 | | E(IMPR)=121.616 E(VDW )=14.692 E(CDIH)=31.981 E(NOE )=21.768 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1716.805 E(kin)=764.847 temperature=953.875 | | Etotal =951.958 grad(E)=101.273 E(BOND)=306.246 E(ANGL)=466.881 | | E(IMPR)=118.667 E(VDW )=15.031 E(CDIH)=27.486 E(NOE )=17.647 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1703.064 E(kin)=825.342 temperature=1029.321 | | Etotal =877.722 grad(E)=95.774 E(BOND)=291.776 E(ANGL)=427.014 | | E(IMPR)=98.590 E(VDW )=14.729 E(CDIH)=30.479 E(NOE )=15.133 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1738.952 E(kin)=784.344 temperature=978.190 | | Etotal =954.609 grad(E)=107.470 E(BOND)=307.939 E(ANGL)=448.324 | | E(IMPR)=128.391 E(VDW )=15.851 E(CDIH)=35.681 E(NOE )=18.422 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1735.175 E(kin)=769.749 temperature=959.988 | | Etotal =965.427 grad(E)=103.951 E(BOND)=345.267 E(ANGL)=428.676 | | E(IMPR)=117.836 E(VDW )=15.362 E(CDIH)=29.461 E(NOE )=28.824 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1744.434 E(kin)=815.118 temperature=1016.570 | | Etotal =929.317 grad(E)=103.698 E(BOND)=343.018 E(ANGL)=409.317 | | E(IMPR)=111.171 E(VDW )=16.318 E(CDIH)=27.277 E(NOE )=22.216 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1750.036 E(kin)=811.694 temperature=1012.299 | | Etotal =938.343 grad(E)=103.504 E(BOND)=309.828 E(ANGL)=451.907 | | E(IMPR)=107.517 E(VDW )=16.691 E(CDIH)=34.404 E(NOE )=17.997 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1711.818 E(kin)=829.962 temperature=1035.083 | | Etotal =881.856 grad(E)=98.821 E(BOND)=268.489 E(ANGL)=422.245 | | E(IMPR)=118.614 E(VDW )=16.644 E(CDIH)=33.551 E(NOE )=22.314 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1727.437 E(kin)=768.057 temperature=957.879 | | Etotal =959.379 grad(E)=105.125 E(BOND)=343.416 E(ANGL)=447.069 | | E(IMPR)=103.802 E(VDW )=16.204 E(CDIH)=31.950 E(NOE )=16.938 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2883.653 E(kin)=786.097 temperature=980.376 | | Etotal =2097.556 grad(E)=111.056 E(BOND)=323.606 E(ANGL)=435.536 | | E(IMPR)=106.954 E(VDW )=10.993 E(CDIH)=1203.238 E(NOE )=17.229 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1570.387 E(kin)=794.399 temperature=990.730 | | Etotal =775.988 grad(E)=76.913 E(BOND)=181.912 E(ANGL)=330.769 | | E(IMPR)=94.167 E(VDW )=16.911 E(CDIH)=106.366 E(NOE )=45.864 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04287 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1576.305 E(kin)=794.399 temperature=990.730 | | Etotal =781.906 grad(E)=76.914 E(BOND)=181.912 E(ANGL)=330.769 | | E(IMPR)=94.167 E(VDW )=22.829 E(CDIH)=106.366 E(NOE )=45.864 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1497.336 E(kin)=752.122 temperature=938.005 | | Etotal =745.214 grad(E)=74.307 E(BOND)=181.940 E(ANGL)=298.655 | | E(IMPR)=74.328 E(VDW )=21.404 E(CDIH)=35.413 E(NOE )=133.473 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04223 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1504.944 E(kin)=752.122 temperature=938.005 | | Etotal =752.822 grad(E)=74.310 E(BOND)=181.940 E(ANGL)=298.655 | | E(IMPR)=74.328 E(VDW )=29.012 E(CDIH)=35.413 E(NOE )=133.473 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1450.279 E(kin)=697.486 temperature=869.866 | | Etotal =752.793 grad(E)=77.097 E(BOND)=204.127 E(ANGL)=311.119 | | E(IMPR)=74.353 E(VDW )=43.364 E(CDIH)=44.059 E(NOE )=75.772 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02337 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1466.077 E(kin)=697.486 temperature=869.866 | | Etotal =768.591 grad(E)=77.102 E(BOND)=204.127 E(ANGL)=311.119 | | E(IMPR)=74.353 E(VDW )=59.162 E(CDIH)=44.059 E(NOE )=75.772 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1311.934 E(kin)=661.557 temperature=825.057 | | Etotal =650.377 grad(E)=70.739 E(BOND)=190.948 E(ANGL)=281.835 | | E(IMPR)=64.440 E(VDW )=23.775 E(CDIH)=18.839 E(NOE )=70.540 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03132 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1319.709 E(kin)=661.557 temperature=825.057 | | Etotal =658.152 grad(E)=70.737 E(BOND)=190.948 E(ANGL)=281.835 | | E(IMPR)=64.440 E(VDW )=31.550 E(CDIH)=18.839 E(NOE )=70.540 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1277.594 E(kin)=610.719 temperature=761.655 | | Etotal =666.876 grad(E)=75.345 E(BOND)=196.256 E(ANGL)=299.575 | | E(IMPR)=69.693 E(VDW )=27.122 E(CDIH)=28.712 E(NOE )=45.517 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01554 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1286.473 E(kin)=610.719 temperature=761.655 | | Etotal =675.754 grad(E)=75.344 E(BOND)=196.256 E(ANGL)=299.575 | | E(IMPR)=69.693 E(VDW )=36.000 E(CDIH)=28.712 E(NOE )=45.517 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1228.681 E(kin)=563.386 temperature=702.624 | | Etotal =665.295 grad(E)=71.509 E(BOND)=153.011 E(ANGL)=298.103 | | E(IMPR)=65.397 E(VDW )=32.256 E(CDIH)=74.322 E(NOE )=42.206 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00375 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1238.988 E(kin)=563.386 temperature=702.624 | | Etotal =675.602 grad(E)=71.511 E(BOND)=153.011 E(ANGL)=298.103 | | E(IMPR)=65.397 E(VDW )=42.563 E(CDIH)=74.322 E(NOE )=42.206 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1121.434 E(kin)=491.368 temperature=612.808 | | Etotal =630.066 grad(E)=69.247 E(BOND)=187.345 E(ANGL)=252.877 | | E(IMPR)=57.029 E(VDW )=38.361 E(CDIH)=55.573 E(NOE )=38.881 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.942781 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1133.528 E(kin)=491.368 temperature=612.808 | | Etotal =642.160 grad(E)=69.259 E(BOND)=187.345 E(ANGL)=252.877 | | E(IMPR)=57.029 E(VDW )=50.455 E(CDIH)=55.573 E(NOE )=38.881 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1094.093 E(kin)=485.007 temperature=604.874 | | Etotal =609.086 grad(E)=66.723 E(BOND)=147.281 E(ANGL)=271.368 | | E(IMPR)=68.191 E(VDW )=32.647 E(CDIH)=38.011 E(NOE )=51.588 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00812 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1103.603 E(kin)=485.007 temperature=604.874 | | Etotal =618.596 grad(E)=66.742 E(BOND)=147.281 E(ANGL)=271.368 | | E(IMPR)=68.191 E(VDW )=42.156 E(CDIH)=38.011 E(NOE )=51.588 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1007.871 E(kin)=442.890 temperature=552.349 | | Etotal =564.981 grad(E)=67.640 E(BOND)=146.500 E(ANGL)=231.492 | | E(IMPR)=57.643 E(VDW )=47.627 E(CDIH)=20.021 E(NOE )=61.697 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00427 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1021.942 E(kin)=442.890 temperature=552.349 | | Etotal =579.051 grad(E)=67.656 E(BOND)=146.500 E(ANGL)=231.492 | | E(IMPR)=57.643 E(VDW )=61.698 E(CDIH)=20.021 E(NOE )=61.697 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=912.176 E(kin)=411.813 temperature=513.590 | | Etotal =500.363 grad(E)=63.668 E(BOND)=139.871 E(ANGL)=175.349 | | E(IMPR)=59.554 E(VDW )=53.799 E(CDIH)=17.367 E(NOE )=54.423 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02718 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=927.713 E(kin)=411.813 temperature=513.590 | | Etotal =515.900 grad(E)=63.657 E(BOND)=139.871 E(ANGL)=175.349 | | E(IMPR)=59.554 E(VDW )=69.336 E(CDIH)=17.367 E(NOE )=54.423 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=843.073 E(kin)=361.118 temperature=450.366 | | Etotal =481.956 grad(E)=58.258 E(BOND)=124.606 E(ANGL)=190.600 | | E(IMPR)=43.128 E(VDW )=38.742 E(CDIH)=36.643 E(NOE )=48.237 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00081 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=852.590 E(kin)=361.118 temperature=450.366 | | Etotal =491.473 grad(E)=58.299 E(BOND)=124.606 E(ANGL)=190.600 | | E(IMPR)=43.128 E(VDW )=48.259 E(CDIH)=36.643 E(NOE )=48.237 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=753.684 E(kin)=336.015 temperature=419.059 | | Etotal =417.669 grad(E)=57.553 E(BOND)=108.635 E(ANGL)=177.856 | | E(IMPR)=31.196 E(VDW )=36.192 E(CDIH)=24.466 E(NOE )=39.323 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04765 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=762.007 E(kin)=336.015 temperature=419.059 | | Etotal =425.992 grad(E)=57.573 E(BOND)=108.635 E(ANGL)=177.856 | | E(IMPR)=31.196 E(VDW )=44.515 E(CDIH)=24.466 E(NOE )=39.323 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=692.044 E(kin)=288.965 temperature=360.381 | | Etotal =403.079 grad(E)=54.395 E(BOND)=89.263 E(ANGL)=154.979 | | E(IMPR)=47.814 E(VDW )=35.142 E(CDIH)=18.582 E(NOE )=57.299 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02966 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=699.232 E(kin)=288.965 temperature=360.381 | | Etotal =410.267 grad(E)=54.407 E(BOND)=89.263 E(ANGL)=154.979 | | E(IMPR)=47.814 E(VDW )=42.330 E(CDIH)=18.582 E(NOE )=57.299 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=605.314 E(kin)=234.889 temperature=292.940 | | Etotal =370.426 grad(E)=53.226 E(BOND)=91.625 E(ANGL)=132.056 | | E(IMPR)=38.376 E(VDW )=29.241 E(CDIH)=20.561 E(NOE )=58.566 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976467 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=609.141 E(kin)=234.889 temperature=292.940 | | Etotal =374.252 grad(E)=53.285 E(BOND)=91.625 E(ANGL)=132.056 | | E(IMPR)=38.376 E(VDW )=33.068 E(CDIH)=20.561 E(NOE )=58.566 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=512.929 E(kin)=208.279 temperature=259.753 | | Etotal =304.650 grad(E)=46.244 E(BOND)=57.257 E(ANGL)=113.004 | | E(IMPR)=32.052 E(VDW )=17.021 E(CDIH)=13.067 E(NOE )=72.249 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03901 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=513.762 E(kin)=208.279 temperature=259.753 | | Etotal =305.484 grad(E)=46.251 E(BOND)=57.257 E(ANGL)=113.004 | | E(IMPR)=32.052 E(VDW )=17.854 E(CDIH)=13.067 E(NOE )=72.249 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=446.039 E(kin)=161.110 temperature=200.927 | | Etotal =284.929 grad(E)=45.615 E(BOND)=66.089 E(ANGL)=90.072 | | E(IMPR)=29.792 E(VDW )=14.691 E(CDIH)=13.373 E(NOE )=70.912 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00464 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=445.279 E(kin)=161.110 temperature=200.927 | | Etotal =284.169 grad(E)=45.605 E(BOND)=66.089 E(ANGL)=90.072 | | E(IMPR)=29.792 E(VDW )=13.930 E(CDIH)=13.373 E(NOE )=70.912 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=357.929 E(kin)=130.468 temperature=162.713 | | Etotal =227.461 grad(E)=37.266 E(BOND)=40.657 E(ANGL)=73.481 | | E(IMPR)=21.089 E(VDW )=10.989 E(CDIH)=8.421 E(NOE )=72.824 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08475 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=356.220 E(kin)=130.468 temperature=162.713 | | Etotal =225.751 grad(E)=37.247 E(BOND)=40.657 E(ANGL)=73.481 | | E(IMPR)=21.089 E(VDW )=9.279 E(CDIH)=8.421 E(NOE )=72.824 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=272.664 E(kin)=78.213 temperature=97.543 | | Etotal =194.451 grad(E)=33.210 E(BOND)=29.028 E(ANGL)=63.215 | | E(IMPR)=18.011 E(VDW )=5.961 E(CDIH)=12.804 E(NOE )=65.431 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975429 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =145.259 grad(E)=3.274 E(BOND)=5.369 E(ANGL)=29.083 | | E(IMPR)=4.511 E(VDW )=31.948 E(CDIH)=11.524 E(NOE )=62.824 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =140.180 grad(E)=2.175 E(BOND)=4.910 E(ANGL)=27.689 | | E(IMPR)=4.102 E(VDW )=28.691 E(CDIH)=11.071 E(NOE )=63.717 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =138.122 grad(E)=1.450 E(BOND)=4.604 E(ANGL)=27.006 | | E(IMPR)=3.687 E(VDW )=27.296 E(CDIH)=10.884 E(NOE )=64.645 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =136.476 grad(E)=0.969 E(BOND)=4.499 E(ANGL)=27.074 | | E(IMPR)=3.515 E(VDW )=25.499 E(CDIH)=10.372 E(NOE )=65.517 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =135.665 grad(E)=0.951 E(BOND)=4.469 E(ANGL)=27.021 | | E(IMPR)=3.633 E(VDW )=24.400 E(CDIH)=10.216 E(NOE )=65.926 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =135.010 grad(E)=0.637 E(BOND)=4.482 E(ANGL)=27.585 | | E(IMPR)=3.705 E(VDW )=23.368 E(CDIH)=10.128 E(NOE )=65.742 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =134.443 grad(E)=0.780 E(BOND)=4.322 E(ANGL)=27.134 | | E(IMPR)=3.648 E(VDW )=23.199 E(CDIH)=10.079 E(NOE )=66.062 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =133.903 grad(E)=1.037 E(BOND)=4.199 E(ANGL)=26.837 | | E(IMPR)=3.711 E(VDW )=22.653 E(CDIH)=9.643 E(NOE )=66.861 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =133.432 grad(E)=0.744 E(BOND)=4.103 E(ANGL)=26.816 | | E(IMPR)=3.532 E(VDW )=22.570 E(CDIH)=9.584 E(NOE )=66.827 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =133.123 grad(E)=0.467 E(BOND)=4.132 E(ANGL)=26.442 | | E(IMPR)=3.534 E(VDW )=22.642 E(CDIH)=9.939 E(NOE )=66.434 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =132.859 grad(E)=0.502 E(BOND)=4.286 E(ANGL)=26.517 | | E(IMPR)=3.537 E(VDW )=22.843 E(CDIH)=10.296 E(NOE )=65.381 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =132.549 grad(E)=0.572 E(BOND)=4.241 E(ANGL)=26.386 | | E(IMPR)=3.474 E(VDW )=23.055 E(CDIH)=10.444 E(NOE )=64.948 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =132.129 grad(E)=0.757 E(BOND)=4.182 E(ANGL)=26.379 | | E(IMPR)=3.739 E(VDW )=22.819 E(CDIH)=10.616 E(NOE )=64.395 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =131.709 grad(E)=0.759 E(BOND)=4.308 E(ANGL)=26.484 | | E(IMPR)=3.662 E(VDW )=22.415 E(CDIH)=11.029 E(NOE )=63.811 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =131.289 grad(E)=0.780 E(BOND)=4.306 E(ANGL)=26.426 | | E(IMPR)=3.864 E(VDW )=22.123 E(CDIH)=11.709 E(NOE )=62.862 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =130.803 grad(E)=0.714 E(BOND)=4.536 E(ANGL)=26.450 | | E(IMPR)=3.593 E(VDW )=21.704 E(CDIH)=12.354 E(NOE )=62.166 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =130.372 grad(E)=0.816 E(BOND)=4.787 E(ANGL)=26.301 | | E(IMPR)=3.623 E(VDW )=21.805 E(CDIH)=12.260 E(NOE )=61.596 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =129.953 grad(E)=0.514 E(BOND)=4.555 E(ANGL)=26.043 | | E(IMPR)=3.625 E(VDW )=21.914 E(CDIH)=12.234 E(NOE )=61.581 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =129.531 grad(E)=0.763 E(BOND)=4.242 E(ANGL)=25.964 | | E(IMPR)=3.734 E(VDW )=21.886 E(CDIH)=11.759 E(NOE )=61.947 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =129.126 grad(E)=0.515 E(BOND)=4.054 E(ANGL)=25.792 | | E(IMPR)=3.693 E(VDW )=21.973 E(CDIH)=11.286 E(NOE )=62.327 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =128.806 grad(E)=0.593 E(BOND)=4.036 E(ANGL)=25.966 | | E(IMPR)=3.691 E(VDW )=21.780 E(CDIH)=11.263 E(NOE )=62.071 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =128.548 grad(E)=0.502 E(BOND)=4.114 E(ANGL)=26.338 | | E(IMPR)=3.541 E(VDW )=21.492 E(CDIH)=11.211 E(NOE )=61.851 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =128.349 grad(E)=0.467 E(BOND)=4.182 E(ANGL)=26.455 | | E(IMPR)=3.668 E(VDW )=21.209 E(CDIH)=11.276 E(NOE )=61.560 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =128.173 grad(E)=0.435 E(BOND)=4.079 E(ANGL)=26.155 | | E(IMPR)=3.600 E(VDW )=20.953 E(CDIH)=11.377 E(NOE )=62.009 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =127.985 grad(E)=0.482 E(BOND)=3.946 E(ANGL)=26.105 | | E(IMPR)=3.620 E(VDW )=21.060 E(CDIH)=11.446 E(NOE )=61.808 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =127.834 grad(E)=0.415 E(BOND)=3.918 E(ANGL)=26.209 | | E(IMPR)=3.538 E(VDW )=21.030 E(CDIH)=11.771 E(NOE )=61.368 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =127.742 grad(E)=0.393 E(BOND)=3.931 E(ANGL)=26.109 | | E(IMPR)=3.555 E(VDW )=21.358 E(CDIH)=11.827 E(NOE )=60.962 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =127.636 grad(E)=0.391 E(BOND)=4.139 E(ANGL)=26.218 | | E(IMPR)=3.476 E(VDW )=21.424 E(CDIH)=11.864 E(NOE )=60.515 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =127.558 grad(E)=0.330 E(BOND)=4.130 E(ANGL)=26.115 | | E(IMPR)=3.420 E(VDW )=21.500 E(CDIH)=12.115 E(NOE )=60.278 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =127.483 grad(E)=0.243 E(BOND)=4.060 E(ANGL)=25.879 | | E(IMPR)=3.433 E(VDW )=21.742 E(CDIH)=12.534 E(NOE )=59.835 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =127.432 grad(E)=0.240 E(BOND)=4.043 E(ANGL)=25.759 | | E(IMPR)=3.430 E(VDW )=21.888 E(CDIH)=12.626 E(NOE )=59.687 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =127.372 grad(E)=0.224 E(BOND)=4.122 E(ANGL)=25.847 | | E(IMPR)=3.435 E(VDW )=21.764 E(CDIH)=12.419 E(NOE )=59.785 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =127.303 grad(E)=0.338 E(BOND)=4.185 E(ANGL)=25.955 | | E(IMPR)=3.416 E(VDW )=21.712 E(CDIH)=12.333 E(NOE )=59.702 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =127.199 grad(E)=0.267 E(BOND)=4.162 E(ANGL)=26.087 | | E(IMPR)=3.357 E(VDW )=21.593 E(CDIH)=12.375 E(NOE )=59.625 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =127.104 grad(E)=0.369 E(BOND)=4.097 E(ANGL)=26.298 | | E(IMPR)=3.317 E(VDW )=21.410 E(CDIH)=12.394 E(NOE )=59.587 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =126.992 grad(E)=0.542 E(BOND)=4.041 E(ANGL)=26.062 | | E(IMPR)=3.348 E(VDW )=21.617 E(CDIH)=12.255 E(NOE )=59.669 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =126.892 grad(E)=0.297 E(BOND)=3.961 E(ANGL)=26.070 | | E(IMPR)=3.333 E(VDW )=21.609 E(CDIH)=12.058 E(NOE )=59.862 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =126.814 grad(E)=0.311 E(BOND)=3.989 E(ANGL)=26.215 | | E(IMPR)=3.394 E(VDW )=21.496 E(CDIH)=11.902 E(NOE )=59.818 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =126.742 grad(E)=0.290 E(BOND)=4.042 E(ANGL)=26.367 | | E(IMPR)=3.400 E(VDW )=21.404 E(CDIH)=11.912 E(NOE )=59.616 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =126.679 grad(E)=0.237 E(BOND)=4.014 E(ANGL)=26.449 | | E(IMPR)=3.366 E(VDW )=21.369 E(CDIH)=11.935 E(NOE )=59.545 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.097 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.097 E(NOE)= 42.325 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.854157E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.479 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.586 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.966 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.796 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.857 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.85702 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.384151E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.592 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.591704 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.393 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.393150 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_27.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_27.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 28.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 867033407. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.02584 -0.00902 0.21055 ang. mom. [amu A/ps] : -28532.66557 46566.64691 50665.17017 kin. ener. [Kcal/mol] : 1.44914 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1609.892 E(kin)=830.364 temperature=1035.584 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1936.988 E(kin)=840.389 temperature=1048.086 | | Etotal =1096.600 grad(E)=54.883 E(BOND)=197.119 E(ANGL)=373.403 | | E(IMPR)=75.824 E(VDW )=10.955 E(CDIH)=146.711 E(NOE )=292.587 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1872.914 E(kin)=817.225 temperature=1019.197 | | Etotal =1055.689 grad(E)=52.798 E(BOND)=224.314 E(ANGL)=346.388 | | E(IMPR)=98.346 E(VDW )=13.556 E(CDIH)=107.221 E(NOE )=265.863 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1819.298 E(kin)=798.689 temperature=996.081 | | Etotal =1020.609 grad(E)=54.891 E(BOND)=226.437 E(ANGL)=341.578 | | E(IMPR)=101.721 E(VDW )=14.686 E(CDIH)=102.247 E(NOE )=233.942 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1758.450 E(kin)=839.476 temperature=1046.948 | | Etotal =918.974 grad(E)=51.544 E(BOND)=174.004 E(ANGL)=357.039 | | E(IMPR)=92.679 E(VDW )=18.252 E(CDIH)=94.500 E(NOE )=182.500 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1764.689 E(kin)=838.118 temperature=1045.255 | | Etotal =926.571 grad(E)=51.836 E(BOND)=187.704 E(ANGL)=377.340 | | E(IMPR)=93.239 E(VDW )=17.197 E(CDIH)=90.106 E(NOE )=160.985 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1696.676 E(kin)=785.264 temperature=979.338 | | Etotal =911.412 grad(E)=56.264 E(BOND)=214.370 E(ANGL)=367.970 | | E(IMPR)=84.052 E(VDW )=15.848 E(CDIH)=81.383 E(NOE )=147.789 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1678.332 E(kin)=831.677 temperature=1037.222 | | Etotal =846.654 grad(E)=49.376 E(BOND)=152.707 E(ANGL)=380.362 | | E(IMPR)=76.583 E(VDW )=16.581 E(CDIH)=68.222 E(NOE )=152.200 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1641.425 E(kin)=780.190 temperature=973.009 | | Etotal =861.236 grad(E)=53.398 E(BOND)=192.667 E(ANGL)=359.818 | | E(IMPR)=70.268 E(VDW )=18.481 E(CDIH)=88.035 E(NOE )=131.967 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1691.788 E(kin)=798.496 temperature=995.840 | | Etotal =893.293 grad(E)=53.276 E(BOND)=190.880 E(ANGL)=345.066 | | E(IMPR)=90.239 E(VDW )=17.630 E(CDIH)=121.705 E(NOE )=127.773 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1717.879 E(kin)=804.063 temperature=1002.782 | | Etotal =913.817 grad(E)=52.956 E(BOND)=189.921 E(ANGL)=403.725 | | E(IMPR)=95.066 E(VDW )=16.361 E(CDIH)=112.448 E(NOE )=96.297 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1665.674 E(kin)=837.742 temperature=1044.785 | | Etotal =827.932 grad(E)=51.353 E(BOND)=178.869 E(ANGL)=355.830 | | E(IMPR)=104.090 E(VDW )=14.802 E(CDIH)=66.357 E(NOE )=107.983 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1538.469 E(kin)=786.897 temperature=981.374 | | Etotal =751.572 grad(E)=53.370 E(BOND)=193.318 E(ANGL)=322.194 | | E(IMPR)=65.819 E(VDW )=15.166 E(CDIH)=37.799 E(NOE )=117.277 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1647.531 E(kin)=808.083 temperature=1007.796 | | Etotal =839.448 grad(E)=51.837 E(BOND)=174.806 E(ANGL)=382.223 | | E(IMPR)=73.529 E(VDW )=16.832 E(CDIH)=94.034 E(NOE )=98.025 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1730.054 E(kin)=845.180 temperature=1054.062 | | Etotal =884.873 grad(E)=54.088 E(BOND)=191.988 E(ANGL)=430.874 | | E(IMPR)=87.424 E(VDW )=19.394 E(CDIH)=68.607 E(NOE )=86.585 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1566.148 E(kin)=811.700 temperature=1012.308 | | Etotal =754.447 grad(E)=53.261 E(BOND)=173.333 E(ANGL)=375.688 | | E(IMPR)=91.618 E(VDW )=18.884 E(CDIH)=39.404 E(NOE )=55.522 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1617.994 E(kin)=828.268 temperature=1032.969 | | Etotal =789.726 grad(E)=52.201 E(BOND)=186.850 E(ANGL)=359.647 | | E(IMPR)=81.271 E(VDW )=20.146 E(CDIH)=71.475 E(NOE )=70.337 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1538.581 E(kin)=830.911 temperature=1036.267 | | Etotal =707.670 grad(E)=50.869 E(BOND)=175.982 E(ANGL)=343.689 | | E(IMPR)=87.088 E(VDW )=20.067 E(CDIH)=36.818 E(NOE )=44.026 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1486.534 E(kin)=808.717 temperature=1008.587 | | Etotal =677.817 grad(E)=52.432 E(BOND)=191.478 E(ANGL)=318.683 | | E(IMPR)=77.948 E(VDW )=19.394 E(CDIH)=28.245 E(NOE )=42.069 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1509.148 E(kin)=793.189 temperature=989.222 | | Etotal =715.958 grad(E)=52.516 E(BOND)=198.302 E(ANGL)=334.371 | | E(IMPR)=82.674 E(VDW )=23.232 E(CDIH)=40.833 E(NOE )=36.547 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1558.268 E(kin)=765.177 temperature=954.286 | | Etotal =793.091 grad(E)=55.091 E(BOND)=206.242 E(ANGL)=405.154 | | E(IMPR)=90.403 E(VDW )=23.797 E(CDIH)=33.518 E(NOE )=33.977 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1548.200 E(kin)=823.483 temperature=1027.003 | | Etotal =724.717 grad(E)=54.069 E(BOND)=184.570 E(ANGL)=344.330 | | E(IMPR)=94.010 E(VDW )=24.275 E(CDIH)=39.127 E(NOE )=38.404 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1557.028 E(kin)=809.973 temperature=1010.154 | | Etotal =747.055 grad(E)=55.201 E(BOND)=227.963 E(ANGL)=323.587 | | E(IMPR)=90.580 E(VDW )=23.675 E(CDIH)=52.269 E(NOE )=28.979 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1590.432 E(kin)=793.120 temperature=989.135 | | Etotal =797.312 grad(E)=54.949 E(BOND)=192.668 E(ANGL)=375.388 | | E(IMPR)=99.030 E(VDW )=25.510 E(CDIH)=85.943 E(NOE )=18.773 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1609.409 E(kin)=806.391 temperature=1005.686 | | Etotal =803.018 grad(E)=57.082 E(BOND)=216.347 E(ANGL)=355.175 | | E(IMPR)=83.132 E(VDW )=25.686 E(CDIH)=80.787 E(NOE )=41.891 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1548.326 E(kin)=789.015 temperature=984.016 | | Etotal =759.311 grad(E)=54.302 E(BOND)=218.313 E(ANGL)=346.867 | | E(IMPR)=91.403 E(VDW )=28.505 E(CDIH)=55.740 E(NOE )=18.484 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1562.096 E(kin)=801.624 temperature=999.741 | | Etotal =760.473 grad(E)=54.764 E(BOND)=219.758 E(ANGL)=325.017 | | E(IMPR)=102.208 E(VDW )=24.864 E(CDIH)=53.173 E(NOE )=35.453 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1542.281 E(kin)=760.374 temperature=948.297 | | Etotal =781.907 grad(E)=55.966 E(BOND)=240.699 E(ANGL)=349.268 | | E(IMPR)=91.393 E(VDW )=21.690 E(CDIH)=45.633 E(NOE )=33.224 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1571.167 E(kin)=784.578 temperature=978.482 | | Etotal =786.590 grad(E)=55.882 E(BOND)=205.283 E(ANGL)=371.861 | | E(IMPR)=105.186 E(VDW )=19.431 E(CDIH)=53.577 E(NOE )=31.252 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1555.033 E(kin)=776.170 temperature=967.997 | | Etotal =778.862 grad(E)=54.885 E(BOND)=201.700 E(ANGL)=401.189 | | E(IMPR)=75.763 E(VDW )=19.302 E(CDIH)=42.133 E(NOE )=38.775 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1566.100 E(kin)=775.272 temperature=966.876 | | Etotal =790.829 grad(E)=58.484 E(BOND)=235.837 E(ANGL)=366.359 | | E(IMPR)=76.733 E(VDW )=20.362 E(CDIH)=50.982 E(NOE )=40.555 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1603.786 E(kin)=806.947 temperature=1006.380 | | Etotal =796.839 grad(E)=55.393 E(BOND)=193.758 E(ANGL)=391.459 | | E(IMPR)=80.931 E(VDW )=21.663 E(CDIH)=55.099 E(NOE )=53.929 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1612.375 E(kin)=789.310 temperature=984.384 | | Etotal =823.065 grad(E)=59.115 E(BOND)=221.463 E(ANGL)=391.624 | | E(IMPR)=82.888 E(VDW )=24.382 E(CDIH)=65.678 E(NOE )=37.031 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1595.040 E(kin)=794.557 temperature=990.928 | | Etotal =800.483 grad(E)=59.621 E(BOND)=234.530 E(ANGL)=351.745 | | E(IMPR)=81.704 E(VDW )=26.115 E(CDIH)=49.783 E(NOE )=56.606 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1658.164 E(kin)=795.059 temperature=991.554 | | Etotal =863.105 grad(E)=58.149 E(BOND)=238.453 E(ANGL)=368.860 | | E(IMPR)=134.508 E(VDW )=28.753 E(CDIH)=56.919 E(NOE )=35.613 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1639.627 E(kin)=803.598 temperature=1002.203 | | Etotal =836.029 grad(E)=59.796 E(BOND)=232.661 E(ANGL)=382.784 | | E(IMPR)=84.996 E(VDW )=30.939 E(CDIH)=64.017 E(NOE )=40.631 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1692.745 E(kin)=808.688 temperature=1008.551 | | Etotal =884.057 grad(E)=62.549 E(BOND)=242.460 E(ANGL)=399.895 | | E(IMPR)=101.479 E(VDW )=31.931 E(CDIH)=68.860 E(NOE )=39.431 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1624.145 E(kin)=807.543 temperature=1007.123 | | Etotal =816.602 grad(E)=60.585 E(BOND)=223.136 E(ANGL)=356.997 | | E(IMPR)=104.310 E(VDW )=29.270 E(CDIH)=51.409 E(NOE )=51.480 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1637.024 E(kin)=788.565 temperature=983.454 | | Etotal =848.459 grad(E)=59.726 E(BOND)=201.557 E(ANGL)=441.832 | | E(IMPR)=95.304 E(VDW )=28.469 E(CDIH)=49.532 E(NOE )=31.765 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1610.549 E(kin)=822.086 temperature=1025.260 | | Etotal =788.463 grad(E)=56.805 E(BOND)=224.937 E(ANGL)=350.624 | | E(IMPR)=80.627 E(VDW )=29.004 E(CDIH)=42.459 E(NOE )=60.813 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1629.088 E(kin)=796.227 temperature=993.010 | | Etotal =832.861 grad(E)=61.762 E(BOND)=253.222 E(ANGL)=385.684 | | E(IMPR)=70.698 E(VDW )=26.717 E(CDIH)=52.344 E(NOE )=44.196 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1619.682 E(kin)=816.426 temperature=1018.201 | | Etotal =803.256 grad(E)=59.022 E(BOND)=225.189 E(ANGL)=395.805 | | E(IMPR)=80.766 E(VDW )=24.167 E(CDIH)=39.726 E(NOE )=37.602 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1622.926 E(kin)=785.354 temperature=979.450 | | Etotal =837.572 grad(E)=59.375 E(BOND)=236.061 E(ANGL)=390.233 | | E(IMPR)=71.291 E(VDW )=22.576 E(CDIH)=69.126 E(NOE )=48.285 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1609.169 E(kin)=797.229 temperature=994.260 | | Etotal =811.940 grad(E)=57.221 E(BOND)=213.194 E(ANGL)=424.637 | | E(IMPR)=75.673 E(VDW )=19.511 E(CDIH)=55.882 E(NOE )=23.043 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1566.147 E(kin)=858.583 temperature=1070.778 | | Etotal =707.564 grad(E)=56.095 E(BOND)=207.132 E(ANGL)=336.989 | | E(IMPR)=63.220 E(VDW )=17.211 E(CDIH)=48.057 E(NOE )=34.956 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1580.533 E(kin)=818.556 temperature=1020.857 | | Etotal =761.977 grad(E)=58.060 E(BOND)=208.509 E(ANGL)=382.342 | | E(IMPR)=71.547 E(VDW )=16.553 E(CDIH)=43.177 E(NOE )=39.849 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1623.546 E(kin)=823.360 temperature=1026.849 | | Etotal =800.186 grad(E)=59.627 E(BOND)=202.867 E(ANGL)=424.215 | | E(IMPR)=75.712 E(VDW )=18.079 E(CDIH)=46.868 E(NOE )=32.444 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1585.558 E(kin)=792.319 temperature=988.137 | | Etotal =793.238 grad(E)=59.387 E(BOND)=213.835 E(ANGL)=419.433 | | E(IMPR)=73.779 E(VDW )=19.550 E(CDIH)=49.146 E(NOE )=17.495 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1559.671 E(kin)=837.492 temperature=1044.474 | | Etotal =722.179 grad(E)=56.599 E(BOND)=224.750 E(ANGL)=327.141 | | E(IMPR)=69.854 E(VDW )=24.118 E(CDIH)=42.634 E(NOE )=33.682 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1590.473 E(kin)=804.648 temperature=1003.513 | | Etotal =785.824 grad(E)=62.619 E(BOND)=244.200 E(ANGL)=369.832 | | E(IMPR)=73.346 E(VDW )=27.213 E(CDIH)=44.501 E(NOE )=26.732 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1587.904 E(kin)=781.871 temperature=975.106 | | Etotal =806.033 grad(E)=60.909 E(BOND)=255.081 E(ANGL)=368.938 | | E(IMPR)=86.107 E(VDW )=24.334 E(CDIH)=41.188 E(NOE )=30.387 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1586.977 E(kin)=823.201 temperature=1026.651 | | Etotal =763.776 grad(E)=60.083 E(BOND)=211.367 E(ANGL)=377.651 | | E(IMPR)=93.980 E(VDW )=23.523 E(CDIH)=35.524 E(NOE )=21.731 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1616.911 E(kin)=766.838 temperature=956.358 | | Etotal =850.073 grad(E)=61.483 E(BOND)=250.208 E(ANGL)=400.810 | | E(IMPR)=91.730 E(VDW )=25.420 E(CDIH)=43.192 E(NOE )=38.713 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1608.454 E(kin)=834.650 temperature=1040.929 | | Etotal =773.804 grad(E)=60.681 E(BOND)=237.810 E(ANGL)=370.459 | | E(IMPR)=72.878 E(VDW )=25.255 E(CDIH)=40.990 E(NOE )=26.413 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1594.855 E(kin)=852.547 temperature=1063.249 | | Etotal =742.309 grad(E)=59.166 E(BOND)=213.868 E(ANGL)=374.555 | | E(IMPR)=54.823 E(VDW )=26.541 E(CDIH)=39.625 E(NOE )=32.898 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1595.112 E(kin)=819.171 temperature=1021.624 | | Etotal =775.942 grad(E)=59.332 E(BOND)=245.153 E(ANGL)=363.899 | | E(IMPR)=71.661 E(VDW )=27.682 E(CDIH)=39.283 E(NOE )=28.263 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1609.723 E(kin)=836.995 temperature=1043.853 | | Etotal =772.729 grad(E)=57.511 E(BOND)=216.556 E(ANGL)=356.111 | | E(IMPR)=91.829 E(VDW )=26.181 E(CDIH)=41.187 E(NOE )=40.864 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1634.280 E(kin)=783.169 temperature=976.725 | | Etotal =851.111 grad(E)=60.638 E(BOND)=224.302 E(ANGL)=401.775 | | E(IMPR)=117.744 E(VDW )=25.812 E(CDIH)=40.563 E(NOE )=40.915 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1631.661 E(kin)=786.562 temperature=980.956 | | Etotal =845.099 grad(E)=60.900 E(BOND)=233.574 E(ANGL)=389.787 | | E(IMPR)=130.218 E(VDW )=25.044 E(CDIH)=38.239 E(NOE )=28.237 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1570.855 E(kin)=836.395 temperature=1043.105 | | Etotal =734.460 grad(E)=57.863 E(BOND)=201.128 E(ANGL)=348.518 | | E(IMPR)=104.857 E(VDW )=24.861 E(CDIH)=32.251 E(NOE )=22.845 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1618.071 E(kin)=787.454 temperature=982.070 | | Etotal =830.617 grad(E)=61.399 E(BOND)=243.215 E(ANGL)=362.463 | | E(IMPR)=120.622 E(VDW )=24.514 E(CDIH)=40.989 E(NOE )=38.815 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1604.240 E(kin)=815.198 temperature=1016.670 | | Etotal =789.042 grad(E)=59.661 E(BOND)=257.698 E(ANGL)=361.000 | | E(IMPR)=80.745 E(VDW )=22.896 E(CDIH)=32.192 E(NOE )=34.511 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1548.986 E(kin)=807.481 temperature=1007.045 | | Etotal =741.505 grad(E)=56.568 E(BOND)=201.093 E(ANGL)=354.723 | | E(IMPR)=101.975 E(VDW )=19.698 E(CDIH)=33.005 E(NOE )=31.011 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1602.656 E(kin)=806.781 temperature=1006.173 | | Etotal =795.875 grad(E)=60.424 E(BOND)=255.069 E(ANGL)=357.586 | | E(IMPR)=98.016 E(VDW )=18.728 E(CDIH)=35.382 E(NOE )=31.093 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1577.816 E(kin)=795.469 temperature=992.065 | | Etotal =782.347 grad(E)=61.371 E(BOND)=237.088 E(ANGL)=374.430 | | E(IMPR)=82.108 E(VDW )=17.341 E(CDIH)=28.589 E(NOE )=42.792 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1551.058 E(kin)=831.641 temperature=1037.177 | | Etotal =719.417 grad(E)=54.433 E(BOND)=213.402 E(ANGL)=355.992 | | E(IMPR)=88.129 E(VDW )=16.514 E(CDIH)=25.652 E(NOE )=19.728 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1565.291 E(kin)=788.694 temperature=983.616 | | Etotal =776.597 grad(E)=60.850 E(BOND)=240.933 E(ANGL)=371.000 | | E(IMPR)=97.971 E(VDW )=15.833 E(CDIH)=40.178 E(NOE )=10.681 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1570.977 E(kin)=804.711 temperature=1003.591 | | Etotal =766.266 grad(E)=58.320 E(BOND)=217.387 E(ANGL)=355.701 | | E(IMPR)=89.796 E(VDW )=15.584 E(CDIH)=48.774 E(NOE )=39.024 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1592.357 E(kin)=794.109 temperature=990.369 | | Etotal =798.248 grad(E)=58.876 E(BOND)=217.659 E(ANGL)=395.573 | | E(IMPR)=88.820 E(VDW )=15.365 E(CDIH)=44.312 E(NOE )=36.519 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1624.041 E(kin)=782.101 temperature=975.394 | | Etotal =841.939 grad(E)=59.636 E(BOND)=220.277 E(ANGL)=410.786 | | E(IMPR)=108.366 E(VDW )=18.832 E(CDIH)=57.321 E(NOE )=26.358 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1605.926 E(kin)=784.250 temperature=978.074 | | Etotal =821.676 grad(E)=62.752 E(BOND)=258.240 E(ANGL)=382.426 | | E(IMPR)=81.321 E(VDW )=16.996 E(CDIH)=59.229 E(NOE )=23.465 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1581.758 E(kin)=752.777 temperature=938.822 | | Etotal =828.980 grad(E)=59.511 E(BOND)=234.857 E(ANGL)=379.783 | | E(IMPR)=95.691 E(VDW )=15.816 E(CDIH)=48.007 E(NOE )=54.827 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1607.647 E(kin)=825.950 temperature=1030.079 | | Etotal =781.697 grad(E)=59.719 E(BOND)=223.569 E(ANGL)=376.369 | | E(IMPR)=95.592 E(VDW )=15.052 E(CDIH)=41.216 E(NOE )=29.899 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1578.415 E(kin)=780.522 temperature=973.424 | | Etotal =797.893 grad(E)=59.401 E(BOND)=244.287 E(ANGL)=380.163 | | E(IMPR)=86.595 E(VDW )=14.979 E(CDIH)=43.682 E(NOE )=28.187 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1636.126 E(kin)=808.818 temperature=1008.714 | | Etotal =827.308 grad(E)=60.079 E(BOND)=276.189 E(ANGL)=390.308 | | E(IMPR)=76.294 E(VDW )=13.415 E(CDIH)=55.342 E(NOE )=15.759 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1626.928 E(kin)=788.226 temperature=983.032 | | Etotal =838.702 grad(E)=62.208 E(BOND)=249.539 E(ANGL)=398.339 | | E(IMPR)=92.808 E(VDW )=14.349 E(CDIH)=63.998 E(NOE )=19.669 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1603.479 E(kin)=834.223 temperature=1040.397 | | Etotal =769.255 grad(E)=57.538 E(BOND)=236.299 E(ANGL)=366.993 | | E(IMPR)=76.200 E(VDW )=13.363 E(CDIH)=61.790 E(NOE )=14.610 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1587.486 E(kin)=812.115 temperature=1012.825 | | Etotal =775.370 grad(E)=60.984 E(BOND)=218.312 E(ANGL)=368.300 | | E(IMPR)=99.650 E(VDW )=14.840 E(CDIH)=56.941 E(NOE )=17.326 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1632.463 E(kin)=849.385 temperature=1059.306 | | Etotal =783.078 grad(E)=59.930 E(BOND)=224.903 E(ANGL)=341.834 | | E(IMPR)=97.476 E(VDW )=15.792 E(CDIH)=80.162 E(NOE )=22.910 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1630.204 E(kin)=779.792 temperature=972.514 | | Etotal =850.412 grad(E)=63.637 E(BOND)=257.785 E(ANGL)=391.909 | | E(IMPR)=95.663 E(VDW )=16.417 E(CDIH)=64.365 E(NOE )=24.273 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1647.737 E(kin)=845.576 temperature=1054.556 | | Etotal =802.161 grad(E)=61.014 E(BOND)=241.451 E(ANGL)=392.434 | | E(IMPR)=78.427 E(VDW )=18.136 E(CDIH)=41.903 E(NOE )=29.810 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1633.944 E(kin)=797.535 temperature=994.641 | | Etotal =836.409 grad(E)=64.092 E(BOND)=285.273 E(ANGL)=382.940 | | E(IMPR)=68.571 E(VDW )=19.681 E(CDIH)=47.753 E(NOE )=32.191 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1627.265 E(kin)=765.008 temperature=954.076 | | Etotal =862.257 grad(E)=61.637 E(BOND)=295.360 E(ANGL)=365.405 | | E(IMPR)=72.067 E(VDW )=21.180 E(CDIH)=73.822 E(NOE )=34.423 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1660.558 E(kin)=795.179 temperature=991.703 | | Etotal =865.379 grad(E)=63.319 E(BOND)=245.823 E(ANGL)=406.391 | | E(IMPR)=85.011 E(VDW )=20.306 E(CDIH)=77.088 E(NOE )=30.759 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1615.228 E(kin)=827.791 temperature=1032.375 | | Etotal =787.438 grad(E)=64.545 E(BOND)=276.173 E(ANGL)=337.028 | | E(IMPR)=74.856 E(VDW )=18.082 E(CDIH)=47.814 E(NOE )=33.485 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1613.615 E(kin)=812.988 temperature=1013.913 | | Etotal =800.628 grad(E)=62.128 E(BOND)=252.689 E(ANGL)=368.755 | | E(IMPR)=86.771 E(VDW )=19.357 E(CDIH)=33.223 E(NOE )=39.832 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1630.512 E(kin)=812.434 temperature=1013.222 | | Etotal =818.079 grad(E)=61.945 E(BOND)=272.865 E(ANGL)=367.945 | | E(IMPR)=87.366 E(VDW )=19.858 E(CDIH)=39.920 E(NOE )=30.125 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1657.771 E(kin)=805.215 temperature=1004.220 | | Etotal =852.556 grad(E)=62.506 E(BOND)=219.069 E(ANGL)=428.905 | | E(IMPR)=96.788 E(VDW )=21.223 E(CDIH)=55.515 E(NOE )=31.056 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1623.865 E(kin)=784.948 temperature=978.943 | | Etotal =838.917 grad(E)=64.852 E(BOND)=251.150 E(ANGL)=423.033 | | E(IMPR)=83.212 E(VDW )=20.585 E(CDIH)=50.376 E(NOE )=10.561 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1593.310 E(kin)=818.051 temperature=1020.228 | | Etotal =775.259 grad(E)=60.660 E(BOND)=223.598 E(ANGL)=407.698 | | E(IMPR)=72.136 E(VDW )=16.491 E(CDIH)=33.332 E(NOE )=22.004 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1639.186 E(kin)=797.942 temperature=995.149 | | Etotal =841.244 grad(E)=64.672 E(BOND)=243.473 E(ANGL)=414.552 | | E(IMPR)=92.620 E(VDW )=15.083 E(CDIH)=41.008 E(NOE )=34.507 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1642.950 E(kin)=852.613 temperature=1063.331 | | Etotal =790.338 grad(E)=59.637 E(BOND)=240.519 E(ANGL)=384.498 | | E(IMPR)=62.877 E(VDW )=14.798 E(CDIH)=57.163 E(NOE )=30.482 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1624.625 E(kin)=798.548 temperature=995.905 | | Etotal =826.077 grad(E)=64.356 E(BOND)=252.912 E(ANGL)=391.649 | | E(IMPR)=81.975 E(VDW )=15.364 E(CDIH)=48.332 E(NOE )=35.845 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1615.057 E(kin)=834.601 temperature=1040.869 | | Etotal =780.456 grad(E)=58.815 E(BOND)=222.097 E(ANGL)=376.010 | | E(IMPR)=72.993 E(VDW )=16.606 E(CDIH)=51.207 E(NOE )=41.542 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1655.405 E(kin)=817.879 temperature=1020.013 | | Etotal =837.527 grad(E)=63.455 E(BOND)=226.816 E(ANGL)=416.254 | | E(IMPR)=80.731 E(VDW )=17.000 E(CDIH)=57.682 E(NOE )=39.043 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1663.292 E(kin)=804.753 temperature=1003.643 | | Etotal =858.539 grad(E)=66.221 E(BOND)=244.383 E(ANGL)=445.206 | | E(IMPR)=72.154 E(VDW )=14.707 E(CDIH)=53.365 E(NOE )=28.724 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1608.257 E(kin)=810.630 temperature=1010.973 | | Etotal =797.627 grad(E)=64.301 E(BOND)=253.300 E(ANGL)=364.272 | | E(IMPR)=88.583 E(VDW )=17.724 E(CDIH)=33.080 E(NOE )=40.669 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1610.457 E(kin)=839.447 temperature=1046.912 | | Etotal =771.010 grad(E)=61.602 E(BOND)=239.480 E(ANGL)=388.656 | | E(IMPR)=68.495 E(VDW )=18.258 E(CDIH)=35.847 E(NOE )=20.274 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1617.123 E(kin)=842.289 temperature=1050.456 | | Etotal =774.835 grad(E)=59.540 E(BOND)=238.405 E(ANGL)=374.599 | | E(IMPR)=86.590 E(VDW )=17.633 E(CDIH)=36.601 E(NOE )=21.007 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1621.190 E(kin)=807.843 temperature=1007.497 | | Etotal =813.347 grad(E)=65.396 E(BOND)=239.882 E(ANGL)=395.138 | | E(IMPR)=85.416 E(VDW )=19.643 E(CDIH)=42.433 E(NOE )=30.835 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1590.798 E(kin)=828.320 temperature=1033.035 | | Etotal =762.478 grad(E)=63.069 E(BOND)=249.094 E(ANGL)=344.522 | | E(IMPR)=81.908 E(VDW )=19.582 E(CDIH)=40.544 E(NOE )=26.828 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1596.368 E(kin)=822.513 temperature=1025.793 | | Etotal =773.855 grad(E)=65.246 E(BOND)=263.014 E(ANGL)=346.630 | | E(IMPR)=77.331 E(VDW )=19.292 E(CDIH)=38.997 E(NOE )=28.589 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1601.159 E(kin)=792.865 temperature=988.818 | | Etotal =808.294 grad(E)=63.610 E(BOND)=244.220 E(ANGL)=389.924 | | E(IMPR)=91.498 E(VDW )=20.966 E(CDIH)=38.501 E(NOE )=23.184 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1635.044 E(kin)=819.253 temperature=1021.727 | | Etotal =815.792 grad(E)=65.799 E(BOND)=264.748 E(ANGL)=380.524 | | E(IMPR)=83.812 E(VDW )=19.603 E(CDIH)=50.915 E(NOE )=16.189 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1616.424 E(kin)=775.537 temperature=967.207 | | Etotal =840.887 grad(E)=67.994 E(BOND)=268.264 E(ANGL)=413.192 | | E(IMPR)=80.767 E(VDW )=19.305 E(CDIH)=45.768 E(NOE )=13.591 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1608.879 E(kin)=769.312 temperature=959.444 | | Etotal =839.566 grad(E)=67.384 E(BOND)=293.801 E(ANGL)=385.562 | | E(IMPR)=73.053 E(VDW )=19.211 E(CDIH)=38.115 E(NOE )=29.825 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1621.244 E(kin)=800.155 temperature=997.909 | | Etotal =821.089 grad(E)=65.246 E(BOND)=273.615 E(ANGL)=375.440 | | E(IMPR)=95.240 E(VDW )=18.842 E(CDIH)=33.443 E(NOE )=24.508 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1587.760 E(kin)=816.130 temperature=1017.832 | | Etotal =771.630 grad(E)=61.612 E(BOND)=227.910 E(ANGL)=383.356 | | E(IMPR)=83.162 E(VDW )=17.121 E(CDIH)=39.371 E(NOE )=20.710 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1602.742 E(kin)=798.148 temperature=995.407 | | Etotal =804.594 grad(E)=65.803 E(BOND)=266.709 E(ANGL)=372.683 | | E(IMPR)=100.793 E(VDW )=15.294 E(CDIH)=26.153 E(NOE )=22.960 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1623.347 E(kin)=801.387 temperature=999.445 | | Etotal =821.960 grad(E)=65.683 E(BOND)=269.466 E(ANGL)=375.060 | | E(IMPR)=104.565 E(VDW )=15.566 E(CDIH)=23.151 E(NOE )=34.153 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1593.095 E(kin)=788.200 temperature=983.000 | | Etotal =804.894 grad(E)=66.776 E(BOND)=264.844 E(ANGL)=378.976 | | E(IMPR)=79.263 E(VDW )=16.136 E(CDIH)=33.122 E(NOE )=32.553 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1604.968 E(kin)=788.091 temperature=982.864 | | Etotal =816.877 grad(E)=64.344 E(BOND)=280.266 E(ANGL)=374.522 | | E(IMPR)=83.161 E(VDW )=16.655 E(CDIH)=30.370 E(NOE )=31.903 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1607.526 E(kin)=807.824 temperature=1007.473 | | Etotal =799.702 grad(E)=65.718 E(BOND)=262.307 E(ANGL)=387.178 | | E(IMPR)=75.969 E(VDW )=17.544 E(CDIH)=28.801 E(NOE )=27.901 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1623.592 E(kin)=765.243 temperature=954.369 | | Etotal =858.349 grad(E)=66.780 E(BOND)=300.987 E(ANGL)=368.653 | | E(IMPR)=112.848 E(VDW )=17.308 E(CDIH)=31.561 E(NOE )=26.992 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1627.980 E(kin)=821.932 temperature=1025.069 | | Etotal =806.048 grad(E)=67.661 E(BOND)=283.102 E(ANGL)=388.399 | | E(IMPR)=53.420 E(VDW )=16.555 E(CDIH)=30.182 E(NOE )=34.390 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1629.224 E(kin)=784.556 temperature=978.455 | | Etotal =844.668 grad(E)=67.033 E(BOND)=284.960 E(ANGL)=384.091 | | E(IMPR)=85.099 E(VDW )=17.156 E(CDIH)=33.777 E(NOE )=39.584 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1626.354 E(kin)=828.018 temperature=1032.659 | | Etotal =798.335 grad(E)=64.742 E(BOND)=266.219 E(ANGL)=386.963 | | E(IMPR)=75.441 E(VDW )=16.989 E(CDIH)=25.558 E(NOE )=27.165 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1623.390 E(kin)=755.956 temperature=942.786 | | Etotal =867.434 grad(E)=67.330 E(BOND)=315.597 E(ANGL)=390.507 | | E(IMPR)=83.471 E(VDW )=16.545 E(CDIH)=22.636 E(NOE )=38.678 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1625.743 E(kin)=726.868 temperature=906.509 | | Etotal =898.875 grad(E)=69.383 E(BOND)=310.796 E(ANGL)=443.153 | | E(IMPR)=55.660 E(VDW )=17.140 E(CDIH)=21.815 E(NOE )=50.311 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1620.537 E(kin)=798.517 temperature=995.866 | | Etotal =822.020 grad(E)=65.908 E(BOND)=300.205 E(ANGL)=354.576 | | E(IMPR)=80.209 E(VDW )=17.519 E(CDIH)=27.784 E(NOE )=41.728 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1642.659 E(kin)=786.168 temperature=980.466 | | Etotal =856.490 grad(E)=67.741 E(BOND)=275.789 E(ANGL)=428.625 | | E(IMPR)=73.748 E(VDW )=18.449 E(CDIH)=32.444 E(NOE )=27.436 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1600.518 E(kin)=806.249 temperature=1005.509 | | Etotal =794.269 grad(E)=64.845 E(BOND)=264.782 E(ANGL)=406.535 | | E(IMPR)=57.743 E(VDW )=16.459 E(CDIH)=25.795 E(NOE )=22.954 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1607.634 E(kin)=771.465 temperature=962.128 | | Etotal =836.169 grad(E)=67.306 E(BOND)=250.861 E(ANGL)=433.451 | | E(IMPR)=79.737 E(VDW )=17.353 E(CDIH)=25.899 E(NOE )=28.869 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1630.528 E(kin)=818.519 temperature=1020.812 | | Etotal =812.009 grad(E)=62.014 E(BOND)=256.718 E(ANGL)=389.349 | | E(IMPR)=90.122 E(VDW )=18.401 E(CDIH)=29.295 E(NOE )=28.124 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1609.033 E(kin)=786.880 temperature=981.354 | | Etotal =822.152 grad(E)=65.135 E(BOND)=264.734 E(ANGL)=399.947 | | E(IMPR)=88.438 E(VDW )=20.399 E(CDIH)=27.388 E(NOE )=21.247 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1615.727 E(kin)=813.137 temperature=1014.099 | | Etotal =802.590 grad(E)=64.167 E(BOND)=254.623 E(ANGL)=399.506 | | E(IMPR)=64.451 E(VDW )=21.624 E(CDIH)=28.474 E(NOE )=33.912 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1637.977 E(kin)=836.067 temperature=1042.696 | | Etotal =801.910 grad(E)=63.565 E(BOND)=259.454 E(ANGL)=382.923 | | E(IMPR)=84.871 E(VDW )=22.104 E(CDIH)=21.496 E(NOE )=31.062 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1631.581 E(kin)=828.615 temperature=1033.403 | | Etotal =802.966 grad(E)=62.517 E(BOND)=263.462 E(ANGL)=373.895 | | E(IMPR)=91.007 E(VDW )=20.958 E(CDIH)=27.532 E(NOE )=26.112 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1648.665 E(kin)=851.483 temperature=1061.923 | | Etotal =797.181 grad(E)=60.086 E(BOND)=238.836 E(ANGL)=411.958 | | E(IMPR)=72.345 E(VDW )=20.886 E(CDIH)=34.022 E(NOE )=19.135 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1629.586 E(kin)=743.207 temperature=926.887 | | Etotal =886.379 grad(E)=68.367 E(BOND)=282.369 E(ANGL)=438.958 | | E(IMPR)=78.036 E(VDW )=18.131 E(CDIH)=30.454 E(NOE )=38.430 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1632.829 E(kin)=813.538 temperature=1014.600 | | Etotal =819.291 grad(E)=63.876 E(BOND)=255.984 E(ANGL)=410.380 | | E(IMPR)=84.694 E(VDW )=18.170 E(CDIH)=21.498 E(NOE )=28.565 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1638.270 E(kin)=802.916 temperature=1001.352 | | Etotal =835.354 grad(E)=65.080 E(BOND)=228.887 E(ANGL)=446.839 | | E(IMPR)=82.822 E(VDW )=17.700 E(CDIH)=21.748 E(NOE )=37.358 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1651.568 E(kin)=828.754 temperature=1033.576 | | Etotal =822.814 grad(E)=63.186 E(BOND)=250.672 E(ANGL)=396.800 | | E(IMPR)=92.700 E(VDW )=18.447 E(CDIH)=21.810 E(NOE )=42.385 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1645.363 E(kin)=868.247 temperature=1082.829 | | Etotal =777.116 grad(E)=63.708 E(BOND)=264.558 E(ANGL)=353.917 | | E(IMPR)=74.595 E(VDW )=18.835 E(CDIH)=26.341 E(NOE )=38.870 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1608.192 E(kin)=781.227 temperature=974.304 | | Etotal =826.965 grad(E)=65.463 E(BOND)=244.940 E(ANGL)=406.782 | | E(IMPR)=84.799 E(VDW )=21.777 E(CDIH)=30.477 E(NOE )=38.188 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1627.162 E(kin)=798.539 temperature=995.894 | | Etotal =828.623 grad(E)=66.590 E(BOND)=275.931 E(ANGL)=384.723 | | E(IMPR)=82.998 E(VDW )=21.771 E(CDIH)=33.335 E(NOE )=29.865 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1627.042 E(kin)=797.165 temperature=994.180 | | Etotal =829.877 grad(E)=63.994 E(BOND)=295.232 E(ANGL)=374.561 | | E(IMPR)=91.308 E(VDW )=19.863 E(CDIH)=27.766 E(NOE )=21.146 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1622.193 E(kin)=770.117 temperature=960.448 | | Etotal =852.075 grad(E)=69.316 E(BOND)=327.241 E(ANGL)=367.899 | | E(IMPR)=83.555 E(VDW )=17.996 E(CDIH)=30.219 E(NOE )=25.165 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1601.321 E(kin)=835.841 temperature=1042.415 | | Etotal =765.480 grad(E)=64.123 E(BOND)=256.920 E(ANGL)=363.474 | | E(IMPR)=76.338 E(VDW )=15.765 E(CDIH)=32.009 E(NOE )=20.973 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1606.513 E(kin)=793.670 temperature=989.821 | | Etotal =812.843 grad(E)=67.868 E(BOND)=295.322 E(ANGL)=382.728 | | E(IMPR)=75.941 E(VDW )=15.457 E(CDIH)=30.926 E(NOE )=12.469 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1619.056 E(kin)=829.315 temperature=1034.276 | | Etotal =789.741 grad(E)=65.124 E(BOND)=256.523 E(ANGL)=388.683 | | E(IMPR)=74.375 E(VDW )=16.135 E(CDIH)=29.446 E(NOE )=24.579 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1599.856 E(kin)=836.198 temperature=1042.860 | | Etotal =763.658 grad(E)=64.132 E(BOND)=248.607 E(ANGL)=372.251 | | E(IMPR)=73.574 E(VDW )=18.347 E(CDIH)=30.962 E(NOE )=19.916 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1591.215 E(kin)=838.068 temperature=1045.193 | | Etotal =753.147 grad(E)=64.371 E(BOND)=237.469 E(ANGL)=373.666 | | E(IMPR)=74.355 E(VDW )=19.468 E(CDIH)=29.810 E(NOE )=18.379 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1586.360 E(kin)=789.426 temperature=984.528 | | Etotal =796.934 grad(E)=64.421 E(BOND)=253.774 E(ANGL)=404.657 | | E(IMPR)=67.031 E(VDW )=21.970 E(CDIH)=28.714 E(NOE )=20.788 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1613.568 E(kin)=814.300 temperature=1015.550 | | Etotal =799.269 grad(E)=66.117 E(BOND)=236.420 E(ANGL)=407.756 | | E(IMPR)=74.564 E(VDW )=24.505 E(CDIH)=33.232 E(NOE )=22.790 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1620.827 E(kin)=849.606 temperature=1059.581 | | Etotal =771.221 grad(E)=64.565 E(BOND)=282.786 E(ANGL)=338.716 | | E(IMPR)=74.008 E(VDW )=26.144 E(CDIH)=31.018 E(NOE )=18.548 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1622.358 E(kin)=796.469 temperature=993.312 | | Etotal =825.889 grad(E)=65.680 E(BOND)=239.987 E(ANGL)=430.190 | | E(IMPR)=79.780 E(VDW )=25.788 E(CDIH)=35.980 E(NOE )=14.164 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1632.900 E(kin)=796.759 temperature=993.674 | | Etotal =836.141 grad(E)=64.044 E(BOND)=233.698 E(ANGL)=407.484 | | E(IMPR)=97.168 E(VDW )=25.178 E(CDIH)=41.255 E(NOE )=31.358 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1639.441 E(kin)=813.430 temperature=1014.465 | | Etotal =826.011 grad(E)=64.954 E(BOND)=265.706 E(ANGL)=381.061 | | E(IMPR)=75.777 E(VDW )=22.371 E(CDIH)=47.649 E(NOE )=33.448 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1631.502 E(kin)=824.968 temperature=1028.855 | | Etotal =806.534 grad(E)=64.902 E(BOND)=262.614 E(ANGL)=378.763 | | E(IMPR)=72.150 E(VDW )=19.189 E(CDIH)=48.639 E(NOE )=25.178 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1649.693 E(kin)=824.968 temperature=1028.854 | | Etotal =824.725 grad(E)=63.995 E(BOND)=271.498 E(ANGL)=385.997 | | E(IMPR)=86.000 E(VDW )=18.798 E(CDIH)=38.602 E(NOE )=23.831 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1640.789 E(kin)=864.243 temperature=1077.836 | | Etotal =776.546 grad(E)=63.331 E(BOND)=231.439 E(ANGL)=372.853 | | E(IMPR)=75.904 E(VDW )=17.582 E(CDIH)=41.841 E(NOE )=36.927 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1629.675 E(kin)=795.518 temperature=992.127 | | Etotal =834.157 grad(E)=66.991 E(BOND)=250.961 E(ANGL)=416.590 | | E(IMPR)=79.443 E(VDW )=16.327 E(CDIH)=39.382 E(NOE )=31.455 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1628.982 E(kin)=801.645 temperature=999.767 | | Etotal =827.337 grad(E)=67.231 E(BOND)=260.857 E(ANGL)=390.209 | | E(IMPR)=94.062 E(VDW )=15.139 E(CDIH)=36.061 E(NOE )=31.008 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1606.573 E(kin)=801.947 temperature=1000.144 | | Etotal =804.626 grad(E)=62.329 E(BOND)=229.436 E(ANGL)=406.311 | | E(IMPR)=94.001 E(VDW )=14.915 E(CDIH)=31.887 E(NOE )=28.077 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1613.732 E(kin)=831.556 temperature=1037.070 | | Etotal =782.176 grad(E)=67.242 E(BOND)=254.020 E(ANGL)=383.189 | | E(IMPR)=76.820 E(VDW )=14.894 E(CDIH)=32.064 E(NOE )=21.189 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1631.871 E(kin)=777.784 temperature=970.009 | | Etotal =854.087 grad(E)=66.538 E(BOND)=271.319 E(ANGL)=408.320 | | E(IMPR)=91.650 E(VDW )=15.981 E(CDIH)=37.365 E(NOE )=29.452 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1669.330 E(kin)=791.029 temperature=986.527 | | Etotal =878.301 grad(E)=69.544 E(BOND)=311.315 E(ANGL)=394.855 | | E(IMPR)=82.612 E(VDW )=15.740 E(CDIH)=42.691 E(NOE )=31.088 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1659.540 E(kin)=817.710 temperature=1019.802 | | Etotal =841.830 grad(E)=65.873 E(BOND)=275.199 E(ANGL)=410.022 | | E(IMPR)=75.608 E(VDW )=15.616 E(CDIH)=38.630 E(NOE )=26.755 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1627.748 E(kin)=800.304 temperature=998.094 | | Etotal =827.445 grad(E)=68.451 E(BOND)=270.291 E(ANGL)=395.013 | | E(IMPR)=79.987 E(VDW )=16.317 E(CDIH)=37.700 E(NOE )=28.135 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1613.810 E(kin)=792.158 temperature=987.936 | | Etotal =821.652 grad(E)=66.414 E(BOND)=289.882 E(ANGL)=362.496 | | E(IMPR)=82.859 E(VDW )=18.285 E(CDIH)=39.688 E(NOE )=28.442 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1601.788 E(kin)=820.416 temperature=1023.178 | | Etotal =781.371 grad(E)=64.535 E(BOND)=269.537 E(ANGL)=341.476 | | E(IMPR)=81.678 E(VDW )=19.272 E(CDIH)=31.701 E(NOE )=37.707 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1631.065 E(kin)=770.113 temperature=960.443 | | Etotal =860.952 grad(E)=66.996 E(BOND)=306.499 E(ANGL)=389.979 | | E(IMPR)=87.531 E(VDW )=22.463 E(CDIH)=25.769 E(NOE )=28.710 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1644.687 E(kin)=753.594 temperature=939.841 | | Etotal =891.092 grad(E)=72.272 E(BOND)=313.242 E(ANGL)=410.085 | | E(IMPR)=76.950 E(VDW )=23.835 E(CDIH)=36.768 E(NOE )=30.212 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1630.018 E(kin)=814.265 temperature=1015.506 | | Etotal =815.753 grad(E)=69.015 E(BOND)=281.691 E(ANGL)=375.339 | | E(IMPR)=68.005 E(VDW )=23.212 E(CDIH)=33.496 E(NOE )=34.010 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1629.894 E(kin)=831.150 temperature=1036.564 | | Etotal =798.745 grad(E)=65.033 E(BOND)=268.370 E(ANGL)=355.890 | | E(IMPR)=84.398 E(VDW )=26.793 E(CDIH)=28.574 E(NOE )=34.720 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1631.952 E(kin)=843.832 temperature=1052.381 | | Etotal =788.120 grad(E)=65.339 E(BOND)=222.503 E(ANGL)=399.455 | | E(IMPR)=88.155 E(VDW )=26.568 E(CDIH)=36.374 E(NOE )=15.065 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1634.745 E(kin)=769.448 temperature=959.613 | | Etotal =865.297 grad(E)=70.237 E(BOND)=303.148 E(ANGL)=396.561 | | E(IMPR)=83.349 E(VDW )=27.960 E(CDIH)=38.617 E(NOE )=15.662 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1640.265 E(kin)=784.710 temperature=978.647 | | Etotal =855.555 grad(E)=67.718 E(BOND)=272.335 E(ANGL)=417.464 | | E(IMPR)=80.949 E(VDW )=26.535 E(CDIH)=34.648 E(NOE )=23.623 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1624.836 E(kin)=841.924 temperature=1050.001 | | Etotal =782.912 grad(E)=67.612 E(BOND)=291.693 E(ANGL)=327.670 | | E(IMPR)=82.286 E(VDW )=26.419 E(CDIH)=33.670 E(NOE )=21.173 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1622.542 E(kin)=774.455 temperature=965.857 | | Etotal =848.088 grad(E)=67.056 E(BOND)=283.374 E(ANGL)=389.388 | | E(IMPR)=98.764 E(VDW )=24.857 E(CDIH)=32.270 E(NOE )=19.435 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1635.074 E(kin)=783.251 temperature=976.828 | | Etotal =851.822 grad(E)=70.632 E(BOND)=306.368 E(ANGL)=387.475 | | E(IMPR)=79.719 E(VDW )=24.036 E(CDIH)=38.379 E(NOE )=15.846 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1622.168 E(kin)=849.621 temperature=1059.601 | | Etotal =772.547 grad(E)=64.685 E(BOND)=271.131 E(ANGL)=339.873 | | E(IMPR)=81.140 E(VDW )=23.870 E(CDIH)=38.938 E(NOE )=17.595 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1591.318 E(kin)=791.514 temperature=987.133 | | Etotal =799.804 grad(E)=70.487 E(BOND)=292.675 E(ANGL)=349.836 | | E(IMPR)=82.025 E(VDW )=21.546 E(CDIH)=32.688 E(NOE )=21.034 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1612.155 E(kin)=773.323 temperature=964.446 | | Etotal =838.832 grad(E)=68.302 E(BOND)=302.311 E(ANGL)=379.443 | | E(IMPR)=83.793 E(VDW )=19.217 E(CDIH)=34.017 E(NOE )=20.051 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1618.537 E(kin)=824.810 temperature=1028.657 | | Etotal =793.727 grad(E)=67.524 E(BOND)=252.099 E(ANGL)=373.944 | | E(IMPR)=81.595 E(VDW )=16.266 E(CDIH)=41.532 E(NOE )=28.291 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1612.577 E(kin)=850.988 temperature=1061.306 | | Etotal =761.589 grad(E)=64.262 E(BOND)=242.938 E(ANGL)=360.149 | | E(IMPR)=89.894 E(VDW )=15.061 E(CDIH)=36.026 E(NOE )=17.521 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1639.351 E(kin)=824.149 temperature=1027.832 | | Etotal =815.202 grad(E)=65.525 E(BOND)=276.163 E(ANGL)=352.268 | | E(IMPR)=85.125 E(VDW )=15.770 E(CDIH)=44.970 E(NOE )=40.907 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1603.978 E(kin)=783.888 temperature=977.622 | | Etotal =820.089 grad(E)=67.564 E(BOND)=282.474 E(ANGL)=366.400 | | E(IMPR)=75.761 E(VDW )=17.159 E(CDIH)=43.325 E(NOE )=34.970 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1636.878 E(kin)=747.380 temperature=932.092 | | Etotal =889.498 grad(E)=70.534 E(BOND)=288.652 E(ANGL)=409.545 | | E(IMPR)=107.401 E(VDW )=17.124 E(CDIH)=37.658 E(NOE )=29.117 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1644.854 E(kin)=802.672 temperature=1001.048 | | Etotal =842.182 grad(E)=71.617 E(BOND)=293.265 E(ANGL)=409.061 | | E(IMPR)=60.360 E(VDW )=17.207 E(CDIH)=33.786 E(NOE )=28.504 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1623.074 E(kin)=801.156 temperature=999.158 | | Etotal =821.918 grad(E)=65.752 E(BOND)=272.058 E(ANGL)=396.990 | | E(IMPR)=75.307 E(VDW )=16.267 E(CDIH)=31.331 E(NOE )=29.965 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1627.018 E(kin)=802.790 temperature=1001.195 | | Etotal =824.228 grad(E)=67.783 E(BOND)=270.575 E(ANGL)=378.410 | | E(IMPR)=93.833 E(VDW )=13.282 E(CDIH)=32.320 E(NOE )=35.809 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1595.959 E(kin)=839.215 temperature=1046.623 | | Etotal =756.744 grad(E)=62.638 E(BOND)=233.984 E(ANGL)=373.066 | | E(IMPR)=81.611 E(VDW )=12.758 E(CDIH)=25.047 E(NOE )=30.278 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1586.914 E(kin)=788.562 temperature=983.451 | | Etotal =798.352 grad(E)=70.735 E(BOND)=308.560 E(ANGL)=347.856 | | E(IMPR)=81.234 E(VDW )=12.418 E(CDIH)=25.550 E(NOE )=22.734 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1600.689 E(kin)=799.331 temperature=996.881 | | Etotal =801.358 grad(E)=67.406 E(BOND)=278.916 E(ANGL)=363.436 | | E(IMPR)=89.786 E(VDW )=13.958 E(CDIH)=27.375 E(NOE )=27.887 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1617.213 E(kin)=786.365 temperature=980.711 | | Etotal =830.848 grad(E)=69.728 E(BOND)=318.412 E(ANGL)=377.054 | | E(IMPR)=60.664 E(VDW )=14.467 E(CDIH)=25.995 E(NOE )=34.255 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1606.261 E(kin)=776.276 temperature=968.129 | | Etotal =829.985 grad(E)=69.950 E(BOND)=283.182 E(ANGL)=384.215 | | E(IMPR)=96.521 E(VDW )=13.587 E(CDIH)=22.819 E(NOE )=29.660 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1644.051 E(kin)=799.793 temperature=997.457 | | Etotal =844.258 grad(E)=71.297 E(BOND)=273.797 E(ANGL)=385.810 | | E(IMPR)=115.114 E(VDW )=13.861 E(CDIH)=27.635 E(NOE )=28.041 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1629.363 E(kin)=864.306 temperature=1077.914 | | Etotal =765.057 grad(E)=66.063 E(BOND)=284.764 E(ANGL)=345.588 | | E(IMPR)=66.674 E(VDW )=13.759 E(CDIH)=27.522 E(NOE )=26.749 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1616.659 E(kin)=770.571 temperature=961.014 | | Etotal =846.088 grad(E)=68.873 E(BOND)=293.755 E(ANGL)=397.658 | | E(IMPR)=71.200 E(VDW )=15.722 E(CDIH)=36.277 E(NOE )=31.477 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1632.082 E(kin)=842.202 temperature=1050.347 | | Etotal =789.880 grad(E)=67.374 E(BOND)=281.973 E(ANGL)=359.561 | | E(IMPR)=64.510 E(VDW )=18.018 E(CDIH)=33.634 E(NOE )=32.185 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1604.676 E(kin)=789.534 temperature=984.663 | | Etotal =815.142 grad(E)=68.652 E(BOND)=274.648 E(ANGL)=392.810 | | E(IMPR)=73.673 E(VDW )=17.277 E(CDIH)=30.034 E(NOE )=26.700 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1612.643 E(kin)=788.842 temperature=983.800 | | Etotal =823.801 grad(E)=68.478 E(BOND)=265.726 E(ANGL)=391.602 | | E(IMPR)=88.958 E(VDW )=17.735 E(CDIH)=35.980 E(NOE )=23.799 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1618.747 E(kin)=817.149 temperature=1019.103 | | Etotal =801.598 grad(E)=64.921 E(BOND)=268.029 E(ANGL)=385.152 | | E(IMPR)=77.561 E(VDW )=18.893 E(CDIH)=32.921 E(NOE )=19.042 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1613.136 E(kin)=788.952 temperature=983.938 | | Etotal =824.183 grad(E)=71.961 E(BOND)=302.177 E(ANGL)=379.352 | | E(IMPR)=75.109 E(VDW )=17.529 E(CDIH)=24.312 E(NOE )=25.704 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1626.392 E(kin)=794.344 temperature=990.662 | | Etotal =832.048 grad(E)=69.738 E(BOND)=297.449 E(ANGL)=398.148 | | E(IMPR)=73.399 E(VDW )=14.997 E(CDIH)=23.790 E(NOE )=24.266 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1612.730 E(kin)=805.610 temperature=1004.712 | | Etotal =807.120 grad(E)=66.980 E(BOND)=299.494 E(ANGL)=354.235 | | E(IMPR)=84.672 E(VDW )=14.834 E(CDIH)=24.084 E(NOE )=29.802 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1615.471 E(kin)=827.749 temperature=1032.323 | | Etotal =787.722 grad(E)=66.962 E(BOND)=294.076 E(ANGL)=352.425 | | E(IMPR)=68.172 E(VDW )=15.001 E(CDIH)=31.882 E(NOE )=26.167 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1634.274 E(kin)=815.725 temperature=1017.327 | | Etotal =818.549 grad(E)=70.480 E(BOND)=286.225 E(ANGL)=378.922 | | E(IMPR)=68.937 E(VDW )=15.381 E(CDIH)=43.365 E(NOE )=25.719 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1635.153 E(kin)=825.836 temperature=1029.937 | | Etotal =809.318 grad(E)=65.815 E(BOND)=297.381 E(ANGL)=353.345 | | E(IMPR)=75.304 E(VDW )=14.917 E(CDIH)=43.720 E(NOE )=24.651 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1612.077 E(kin)=734.722 temperature=916.305 | | Etotal =877.354 grad(E)=72.056 E(BOND)=348.055 E(ANGL)=378.663 | | E(IMPR)=78.894 E(VDW )=14.681 E(CDIH)=32.933 E(NOE )=24.128 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1629.663 E(kin)=750.657 temperature=936.178 | | Etotal =879.006 grad(E)=71.661 E(BOND)=320.125 E(ANGL)=394.235 | | E(IMPR)=95.038 E(VDW )=15.663 E(CDIH)=30.205 E(NOE )=23.739 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1624.029 E(kin)=817.504 temperature=1019.546 | | Etotal =806.525 grad(E)=66.942 E(BOND)=277.444 E(ANGL)=385.799 | | E(IMPR)=86.983 E(VDW )=15.677 E(CDIH)=32.062 E(NOE )=8.560 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1602.772 E(kin)=825.809 temperature=1029.903 | | Etotal =776.964 grad(E)=68.962 E(BOND)=270.208 E(ANGL)=348.447 | | E(IMPR)=90.235 E(VDW )=15.296 E(CDIH)=24.938 E(NOE )=27.840 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1593.486 E(kin)=763.815 temperature=952.588 | | Etotal =829.671 grad(E)=71.159 E(BOND)=298.656 E(ANGL)=383.994 | | E(IMPR)=79.680 E(VDW )=15.314 E(CDIH)=23.900 E(NOE )=28.128 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1603.985 E(kin)=757.929 temperature=945.247 | | Etotal =846.056 grad(E)=70.334 E(BOND)=299.077 E(ANGL)=393.504 | | E(IMPR)=86.201 E(VDW )=16.202 E(CDIH)=30.030 E(NOE )=21.042 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1590.716 E(kin)=851.250 temperature=1061.632 | | Etotal =739.466 grad(E)=63.835 E(BOND)=240.540 E(ANGL)=355.042 | | E(IMPR)=79.195 E(VDW )=16.821 E(CDIH)=28.634 E(NOE )=19.234 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1594.038 E(kin)=827.370 temperature=1031.850 | | Etotal =766.668 grad(E)=66.948 E(BOND)=245.678 E(ANGL)=370.380 | | E(IMPR)=81.378 E(VDW )=17.995 E(CDIH)=25.414 E(NOE )=25.823 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1628.240 E(kin)=777.725 temperature=969.935 | | Etotal =850.515 grad(E)=69.940 E(BOND)=256.047 E(ANGL)=436.610 | | E(IMPR)=96.504 E(VDW )=18.095 E(CDIH)=24.056 E(NOE )=19.204 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1616.745 E(kin)=787.668 temperature=982.336 | | Etotal =829.077 grad(E)=70.732 E(BOND)=289.817 E(ANGL)=403.265 | | E(IMPR)=61.717 E(VDW )=20.250 E(CDIH)=30.160 E(NOE )=23.868 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1661.606 E(kin)=832.438 temperature=1038.171 | | Etotal =829.168 grad(E)=70.518 E(BOND)=283.447 E(ANGL)=383.654 | | E(IMPR)=91.167 E(VDW )=20.824 E(CDIH)=27.325 E(NOE )=22.751 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1636.834 E(kin)=777.317 temperature=969.427 | | Etotal =859.517 grad(E)=70.801 E(BOND)=293.665 E(ANGL)=407.772 | | E(IMPR)=75.796 E(VDW )=21.330 E(CDIH)=28.306 E(NOE )=32.647 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1620.566 E(kin)=817.197 temperature=1019.163 | | Etotal =803.368 grad(E)=67.331 E(BOND)=285.789 E(ANGL)=368.261 | | E(IMPR)=77.216 E(VDW )=21.769 E(CDIH)=32.864 E(NOE )=17.469 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1630.792 E(kin)=819.124 temperature=1021.567 | | Etotal =811.668 grad(E)=70.189 E(BOND)=301.874 E(ANGL)=373.111 | | E(IMPR)=62.384 E(VDW )=22.037 E(CDIH)=35.136 E(NOE )=17.125 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1632.740 E(kin)=751.604 temperature=937.359 | | Etotal =881.135 grad(E)=69.632 E(BOND)=297.829 E(ANGL)=412.202 | | E(IMPR)=99.414 E(VDW )=21.902 E(CDIH)=27.843 E(NOE )=21.946 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1630.201 E(kin)=827.584 temperature=1032.117 | | Etotal =802.617 grad(E)=68.181 E(BOND)=254.899 E(ANGL)=386.020 | | E(IMPR)=90.847 E(VDW )=21.287 E(CDIH)=34.294 E(NOE )=15.270 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1614.710 E(kin)=836.438 temperature=1043.160 | | Etotal =778.272 grad(E)=64.666 E(BOND)=235.833 E(ANGL)=374.801 | | E(IMPR)=91.675 E(VDW )=18.605 E(CDIH)=33.472 E(NOE )=23.885 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1605.753 E(kin)=789.874 temperature=985.087 | | Etotal =815.879 grad(E)=67.783 E(BOND)=273.889 E(ANGL)=395.381 | | E(IMPR)=82.022 E(VDW )=19.790 E(CDIH)=25.768 E(NOE )=19.029 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1595.588 E(kin)=794.065 temperature=990.314 | | Etotal =801.523 grad(E)=67.305 E(BOND)=312.518 E(ANGL)=349.451 | | E(IMPR)=68.142 E(VDW )=19.386 E(CDIH)=29.171 E(NOE )=22.855 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1611.723 E(kin)=792.113 temperature=987.879 | | Etotal =819.611 grad(E)=69.808 E(BOND)=291.178 E(ANGL)=397.610 | | E(IMPR)=63.064 E(VDW )=18.722 E(CDIH)=29.429 E(NOE )=19.609 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1611.626 E(kin)=790.684 temperature=986.098 | | Etotal =820.942 grad(E)=70.529 E(BOND)=295.331 E(ANGL)=388.227 | | E(IMPR)=62.843 E(VDW )=18.651 E(CDIH)=29.015 E(NOE )=26.874 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1630.670 E(kin)=781.321 temperature=974.420 | | Etotal =849.350 grad(E)=67.859 E(BOND)=262.483 E(ANGL)=415.672 | | E(IMPR)=84.765 E(VDW )=18.828 E(CDIH)=36.564 E(NOE )=31.038 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1620.789 E(kin)=793.265 temperature=989.316 | | Etotal =827.524 grad(E)=70.382 E(BOND)=282.245 E(ANGL)=392.059 | | E(IMPR)=70.401 E(VDW )=20.356 E(CDIH)=38.129 E(NOE )=24.334 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1638.739 E(kin)=801.305 temperature=999.343 | | Etotal =837.434 grad(E)=70.041 E(BOND)=276.799 E(ANGL)=407.346 | | E(IMPR)=81.374 E(VDW )=19.707 E(CDIH)=40.412 E(NOE )=11.796 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1638.227 E(kin)=752.429 temperature=938.387 | | Etotal =885.799 grad(E)=71.813 E(BOND)=311.492 E(ANGL)=406.795 | | E(IMPR)=98.280 E(VDW )=20.119 E(CDIH)=30.633 E(NOE )=18.481 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1631.545 E(kin)=814.358 temperature=1015.622 | | Etotal =817.187 grad(E)=67.487 E(BOND)=258.674 E(ANGL)=403.100 | | E(IMPR)=83.434 E(VDW )=18.105 E(CDIH)=26.996 E(NOE )=26.877 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1607.719 E(kin)=810.149 temperature=1010.373 | | Etotal =797.570 grad(E)=68.152 E(BOND)=279.878 E(ANGL)=385.980 | | E(IMPR)=74.760 E(VDW )=15.623 E(CDIH)=26.660 E(NOE )=14.668 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1619.020 E(kin)=804.611 temperature=1003.467 | | Etotal =814.408 grad(E)=69.993 E(BOND)=308.840 E(ANGL)=382.285 | | E(IMPR)=67.011 E(VDW )=14.141 E(CDIH)=26.102 E(NOE )=16.030 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1599.873 E(kin)=808.270 temperature=1008.030 | | Etotal =791.602 grad(E)=67.235 E(BOND)=292.284 E(ANGL)=373.485 | | E(IMPR)=62.618 E(VDW )=14.801 E(CDIH)=31.078 E(NOE )=17.336 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1605.687 E(kin)=852.171 temperature=1062.780 | | Etotal =753.517 grad(E)=63.513 E(BOND)=240.965 E(ANGL)=368.660 | | E(IMPR)=79.062 E(VDW )=15.098 E(CDIH)=32.293 E(NOE )=17.441 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1580.933 E(kin)=789.817 temperature=985.016 | | Etotal =791.116 grad(E)=67.572 E(BOND)=250.471 E(ANGL)=383.838 | | E(IMPR)=93.034 E(VDW )=14.348 E(CDIH)=30.128 E(NOE )=19.297 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1615.728 E(kin)=810.954 temperature=1011.377 | | Etotal =804.774 grad(E)=69.282 E(BOND)=266.563 E(ANGL)=379.067 | | E(IMPR)=93.935 E(VDW )=14.123 E(CDIH)=27.052 E(NOE )=24.033 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1608.186 E(kin)=783.339 temperature=976.937 | | Etotal =824.847 grad(E)=69.408 E(BOND)=304.672 E(ANGL)=398.602 | | E(IMPR)=65.382 E(VDW )=14.914 E(CDIH)=22.707 E(NOE )=18.571 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1613.759 E(kin)=798.334 temperature=995.638 | | Etotal =815.425 grad(E)=68.813 E(BOND)=292.213 E(ANGL)=379.843 | | E(IMPR)=88.956 E(VDW )=15.135 E(CDIH)=23.210 E(NOE )=16.067 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1621.430 E(kin)=797.168 temperature=994.184 | | Etotal =824.262 grad(E)=70.208 E(BOND)=313.852 E(ANGL)=386.532 | | E(IMPR)=64.904 E(VDW )=14.969 E(CDIH)=28.187 E(NOE )=15.819 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1615.789 E(kin)=792.974 temperature=988.953 | | Etotal =822.815 grad(E)=69.196 E(BOND)=293.607 E(ANGL)=385.086 | | E(IMPR)=64.731 E(VDW )=17.242 E(CDIH)=28.700 E(NOE )=33.449 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1623.460 E(kin)=799.745 temperature=997.398 | | Etotal =823.715 grad(E)=71.461 E(BOND)=313.309 E(ANGL)=383.848 | | E(IMPR)=57.345 E(VDW )=16.688 E(CDIH)=30.788 E(NOE )=21.737 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1615.036 E(kin)=789.114 temperature=984.139 | | Etotal =825.922 grad(E)=71.690 E(BOND)=305.209 E(ANGL)=367.834 | | E(IMPR)=69.950 E(VDW )=17.416 E(CDIH)=36.179 E(NOE )=29.334 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1618.526 E(kin)=856.856 temperature=1068.623 | | Etotal =761.670 grad(E)=63.666 E(BOND)=228.015 E(ANGL)=382.993 | | E(IMPR)=86.238 E(VDW )=17.837 E(CDIH)=29.163 E(NOE )=17.424 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1601.407 E(kin)=762.880 temperature=951.422 | | Etotal =838.527 grad(E)=71.122 E(BOND)=317.048 E(ANGL)=400.027 | | E(IMPR)=59.604 E(VDW )=19.602 E(CDIH)=30.517 E(NOE )=11.729 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1620.873 E(kin)=789.823 temperature=985.024 | | Etotal =831.050 grad(E)=70.009 E(BOND)=279.286 E(ANGL)=396.293 | | E(IMPR)=76.633 E(VDW )=20.720 E(CDIH)=27.476 E(NOE )=30.643 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1610.695 E(kin)=786.916 temperature=981.398 | | Etotal =823.780 grad(E)=70.523 E(BOND)=318.378 E(ANGL)=384.476 | | E(IMPR)=57.102 E(VDW )=20.766 E(CDIH)=24.267 E(NOE )=18.790 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1611.308 E(kin)=814.834 temperature=1016.216 | | Etotal =796.474 grad(E)=68.199 E(BOND)=309.803 E(ANGL)=355.583 | | E(IMPR)=66.838 E(VDW )=19.107 E(CDIH)=25.689 E(NOE )=19.455 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1618.435 E(kin)=794.098 temperature=990.355 | | Etotal =824.337 grad(E)=72.775 E(BOND)=301.139 E(ANGL)=389.697 | | E(IMPR)=62.879 E(VDW )=17.735 E(CDIH)=27.353 E(NOE )=25.534 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1614.863 E(kin)=862.174 temperature=1075.256 | | Etotal =752.689 grad(E)=66.711 E(BOND)=247.087 E(ANGL)=371.479 | | E(IMPR)=72.039 E(VDW )=18.286 E(CDIH)=26.545 E(NOE )=17.253 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1609.800 E(kin)=792.321 temperature=988.138 | | Etotal =817.480 grad(E)=70.722 E(BOND)=264.837 E(ANGL)=408.547 | | E(IMPR)=79.848 E(VDW )=19.081 E(CDIH)=23.995 E(NOE )=21.172 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1621.051 E(kin)=850.535 temperature=1060.740 | | Etotal =770.516 grad(E)=68.277 E(BOND)=254.293 E(ANGL)=369.493 | | E(IMPR)=75.210 E(VDW )=19.640 E(CDIH)=27.763 E(NOE )=24.117 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1633.060 E(kin)=779.534 temperature=972.192 | | Etotal =853.526 grad(E)=72.917 E(BOND)=281.664 E(ANGL)=422.087 | | E(IMPR)=80.641 E(VDW )=17.909 E(CDIH)=25.701 E(NOE )=25.524 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1611.513 E(kin)=823.921 temperature=1027.548 | | Etotal =787.592 grad(E)=67.775 E(BOND)=256.733 E(ANGL)=391.674 | | E(IMPR)=80.671 E(VDW )=17.532 E(CDIH)=27.835 E(NOE )=13.146 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1608.709 E(kin)=757.547 temperature=944.771 | | Etotal =851.162 grad(E)=71.929 E(BOND)=311.356 E(ANGL)=395.410 | | E(IMPR)=77.833 E(VDW )=15.922 E(CDIH)=21.914 E(NOE )=28.728 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1593.724 E(kin)=817.626 temperature=1019.698 | | Etotal =776.098 grad(E)=68.770 E(BOND)=251.937 E(ANGL)=364.585 | | E(IMPR)=93.213 E(VDW )=15.604 E(CDIH)=23.318 E(NOE )=27.441 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1615.632 E(kin)=780.875 temperature=973.864 | | Etotal =834.757 grad(E)=70.161 E(BOND)=284.921 E(ANGL)=388.961 | | E(IMPR)=89.775 E(VDW )=14.614 E(CDIH)=33.204 E(NOE )=23.281 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1615.379 E(kin)=813.605 temperature=1014.683 | | Etotal =801.775 grad(E)=69.855 E(BOND)=294.662 E(ANGL)=347.138 | | E(IMPR)=67.408 E(VDW )=15.964 E(CDIH)=34.898 E(NOE )=41.706 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1611.377 E(kin)=824.234 temperature=1027.939 | | Etotal =787.143 grad(E)=68.926 E(BOND)=266.346 E(ANGL)=347.953 | | E(IMPR)=85.636 E(VDW )=16.791 E(CDIH)=29.676 E(NOE )=40.741 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1614.183 E(kin)=791.409 temperature=987.002 | | Etotal =822.773 grad(E)=72.979 E(BOND)=303.830 E(ANGL)=365.614 | | E(IMPR)=74.573 E(VDW )=18.333 E(CDIH)=29.854 E(NOE )=30.570 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1615.962 E(kin)=808.702 temperature=1008.568 | | Etotal =807.260 grad(E)=68.075 E(BOND)=275.174 E(ANGL)=381.716 | | E(IMPR)=80.448 E(VDW )=20.031 E(CDIH)=25.032 E(NOE )=24.860 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1617.598 E(kin)=788.310 temperature=983.137 | | Etotal =829.288 grad(E)=70.479 E(BOND)=307.793 E(ANGL)=376.974 | | E(IMPR)=69.541 E(VDW )=18.990 E(CDIH)=23.471 E(NOE )=32.519 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1629.491 E(kin)=832.064 temperature=1037.705 | | Etotal =797.426 grad(E)=67.934 E(BOND)=253.010 E(ANGL)=394.607 | | E(IMPR)=78.255 E(VDW )=19.154 E(CDIH)=28.309 E(NOE )=24.091 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1641.469 E(kin)=814.672 temperature=1016.014 | | Etotal =826.797 grad(E)=70.469 E(BOND)=267.418 E(ANGL)=404.969 | | E(IMPR)=62.949 E(VDW )=19.534 E(CDIH)=27.795 E(NOE )=44.133 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1611.348 E(kin)=841.115 temperature=1048.992 | | Etotal =770.233 grad(E)=66.355 E(BOND)=290.548 E(ANGL)=336.244 | | E(IMPR)=70.435 E(VDW )=19.895 E(CDIH)=23.589 E(NOE )=29.522 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1629.441 E(kin)=780.932 temperature=973.936 | | Etotal =848.508 grad(E)=69.731 E(BOND)=312.476 E(ANGL)=368.757 | | E(IMPR)=92.135 E(VDW )=18.387 E(CDIH)=31.080 E(NOE )=25.674 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1612.688 E(kin)=831.324 temperature=1036.782 | | Etotal =781.364 grad(E)=66.550 E(BOND)=277.154 E(ANGL)=342.514 | | E(IMPR)=86.276 E(VDW )=17.397 E(CDIH)=29.025 E(NOE )=28.997 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1608.789 E(kin)=784.342 temperature=978.188 | | Etotal =824.447 grad(E)=70.151 E(BOND)=256.621 E(ANGL)=413.930 | | E(IMPR)=74.755 E(VDW )=16.052 E(CDIH)=28.481 E(NOE )=34.608 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1622.319 E(kin)=787.673 temperature=982.342 | | Etotal =834.646 grad(E)=70.921 E(BOND)=298.513 E(ANGL)=393.890 | | E(IMPR)=77.376 E(VDW )=15.019 E(CDIH)=30.356 E(NOE )=19.491 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1616.831 E(kin)=790.594 temperature=985.985 | | Etotal =826.237 grad(E)=69.217 E(BOND)=289.967 E(ANGL)=388.268 | | E(IMPR)=83.180 E(VDW )=15.169 E(CDIH)=31.719 E(NOE )=17.935 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1610.025 E(kin)=797.018 temperature=993.997 | | Etotal =813.007 grad(E)=67.586 E(BOND)=279.659 E(ANGL)=385.453 | | E(IMPR)=87.892 E(VDW )=14.418 E(CDIH)=29.702 E(NOE )=15.884 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2829.391 E(kin)=806.196 temperature=1005.444 | | Etotal =2023.195 grad(E)=161.044 E(BOND)=310.519 E(ANGL)=879.955 | | E(IMPR)=761.416 E(VDW )=14.607 E(CDIH)=26.300 E(NOE )=30.398 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1837.106 E(kin)=882.242 temperature=1100.284 | | Etotal =954.864 grad(E)=105.824 E(BOND)=317.250 E(ANGL)=404.905 | | E(IMPR)=152.437 E(VDW )=14.106 E(CDIH)=27.205 E(NOE )=38.961 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1749.484 E(kin)=833.369 temperature=1039.331 | | Etotal =916.115 grad(E)=106.026 E(BOND)=283.247 E(ANGL)=403.573 | | E(IMPR)=163.564 E(VDW )=13.900 E(CDIH)=31.136 E(NOE )=20.695 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1754.375 E(kin)=820.013 temperature=1022.675 | | Etotal =934.362 grad(E)=107.446 E(BOND)=286.249 E(ANGL)=422.835 | | E(IMPR)=142.689 E(VDW )=13.449 E(CDIH)=30.749 E(NOE )=38.392 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1781.763 E(kin)=864.541 temperature=1078.208 | | Etotal =917.222 grad(E)=109.608 E(BOND)=272.744 E(ANGL)=377.329 | | E(IMPR)=177.773 E(VDW )=15.229 E(CDIH)=35.765 E(NOE )=38.382 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1750.049 E(kin)=766.203 temperature=955.566 | | Etotal =983.847 grad(E)=114.231 E(BOND)=321.304 E(ANGL)=405.029 | | E(IMPR)=184.188 E(VDW )=13.455 E(CDIH)=31.061 E(NOE )=28.810 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1756.257 E(kin)=811.915 temperature=1012.575 | | Etotal =944.342 grad(E)=107.211 E(BOND)=292.995 E(ANGL)=425.518 | | E(IMPR)=150.311 E(VDW )=14.306 E(CDIH)=32.104 E(NOE )=29.108 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1736.075 E(kin)=794.587 temperature=990.965 | | Etotal =941.488 grad(E)=107.222 E(BOND)=303.260 E(ANGL)=420.788 | | E(IMPR)=150.679 E(VDW )=15.768 E(CDIH)=30.056 E(NOE )=20.935 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1754.090 E(kin)=815.437 temperature=1016.968 | | Etotal =938.652 grad(E)=104.345 E(BOND)=253.005 E(ANGL)=461.180 | | E(IMPR)=157.562 E(VDW )=15.267 E(CDIH)=25.094 E(NOE )=26.543 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1745.496 E(kin)=814.304 temperature=1015.554 | | Etotal =931.193 grad(E)=107.570 E(BOND)=297.266 E(ANGL)=415.978 | | E(IMPR)=144.677 E(VDW )=16.049 E(CDIH)=29.797 E(NOE )=27.424 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1750.271 E(kin)=766.290 temperature=955.674 | | Etotal =983.981 grad(E)=106.955 E(BOND)=334.587 E(ANGL)=400.344 | | E(IMPR)=174.575 E(VDW )=17.120 E(CDIH)=31.849 E(NOE )=25.506 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1736.564 E(kin)=800.118 temperature=997.862 | | Etotal =936.446 grad(E)=106.030 E(BOND)=294.780 E(ANGL)=422.597 | | E(IMPR)=154.124 E(VDW )=16.409 E(CDIH)=32.075 E(NOE )=16.461 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1724.224 E(kin)=789.465 temperature=984.577 | | Etotal =934.758 grad(E)=103.132 E(BOND)=306.283 E(ANGL)=424.953 | | E(IMPR)=137.185 E(VDW )=17.036 E(CDIH)=24.333 E(NOE )=24.969 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1736.777 E(kin)=790.319 temperature=985.642 | | Etotal =946.458 grad(E)=104.548 E(BOND)=312.678 E(ANGL)=407.588 | | E(IMPR)=151.071 E(VDW )=16.905 E(CDIH)=26.532 E(NOE )=31.684 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1747.707 E(kin)=805.667 temperature=1004.783 | | Etotal =942.040 grad(E)=108.053 E(BOND)=311.358 E(ANGL)=420.109 | | E(IMPR)=145.718 E(VDW )=14.732 E(CDIH)=28.113 E(NOE )=22.010 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1720.001 E(kin)=771.622 temperature=962.325 | | Etotal =948.378 grad(E)=102.540 E(BOND)=297.285 E(ANGL)=457.815 | | E(IMPR)=122.480 E(VDW )=13.813 E(CDIH)=22.213 E(NOE )=34.773 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1729.811 E(kin)=836.659 temperature=1043.434 | | Etotal =893.152 grad(E)=102.269 E(BOND)=284.154 E(ANGL)=401.663 | | E(IMPR)=143.180 E(VDW )=13.528 E(CDIH)=25.022 E(NOE )=25.606 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1723.900 E(kin)=781.054 temperature=974.087 | | Etotal =942.846 grad(E)=103.579 E(BOND)=301.866 E(ANGL)=430.384 | | E(IMPR)=128.326 E(VDW )=14.658 E(CDIH)=30.302 E(NOE )=37.310 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1757.770 E(kin)=844.784 temperature=1053.568 | | Etotal =912.986 grad(E)=98.959 E(BOND)=287.762 E(ANGL)=394.468 | | E(IMPR)=157.446 E(VDW )=14.411 E(CDIH)=30.578 E(NOE )=28.321 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1717.795 E(kin)=791.113 temperature=986.632 | | Etotal =926.682 grad(E)=102.856 E(BOND)=322.829 E(ANGL)=401.718 | | E(IMPR)=123.928 E(VDW )=14.138 E(CDIH)=22.908 E(NOE )=41.162 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1737.637 E(kin)=784.622 temperature=978.537 | | Etotal =953.015 grad(E)=103.240 E(BOND)=305.503 E(ANGL)=436.366 | | E(IMPR)=125.071 E(VDW )=14.986 E(CDIH)=29.774 E(NOE )=41.316 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1749.868 E(kin)=851.643 temperature=1062.122 | | Etotal =898.225 grad(E)=100.747 E(BOND)=310.386 E(ANGL)=408.474 | | E(IMPR)=111.496 E(VDW )=14.108 E(CDIH)=28.446 E(NOE )=25.314 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1729.836 E(kin)=801.473 temperature=999.553 | | Etotal =928.363 grad(E)=100.678 E(BOND)=341.164 E(ANGL)=400.594 | | E(IMPR)=105.163 E(VDW )=15.101 E(CDIH)=31.685 E(NOE )=34.656 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1733.170 E(kin)=787.558 temperature=982.199 | | Etotal =945.612 grad(E)=100.079 E(BOND)=293.982 E(ANGL)=454.955 | | E(IMPR)=111.830 E(VDW )=15.512 E(CDIH)=35.906 E(NOE )=33.427 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1737.888 E(kin)=783.461 temperature=977.090 | | Etotal =954.427 grad(E)=106.688 E(BOND)=305.384 E(ANGL)=440.660 | | E(IMPR)=134.537 E(VDW )=14.672 E(CDIH)=36.630 E(NOE )=22.544 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1737.820 E(kin)=811.890 temperature=1012.544 | | Etotal =925.931 grad(E)=98.857 E(BOND)=265.750 E(ANGL)=450.324 | | E(IMPR)=133.513 E(VDW )=15.526 E(CDIH)=36.868 E(NOE )=23.949 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1733.243 E(kin)=811.000 temperature=1011.434 | | Etotal =922.243 grad(E)=100.923 E(BOND)=266.876 E(ANGL)=446.531 | | E(IMPR)=127.892 E(VDW )=15.101 E(CDIH)=31.237 E(NOE )=34.607 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1732.997 E(kin)=791.821 temperature=987.515 | | Etotal =941.176 grad(E)=105.785 E(BOND)=300.263 E(ANGL)=435.253 | | E(IMPR)=125.125 E(VDW )=13.642 E(CDIH)=32.490 E(NOE )=34.403 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1728.361 E(kin)=779.761 temperature=972.475 | | Etotal =948.600 grad(E)=104.319 E(BOND)=300.203 E(ANGL)=451.861 | | E(IMPR)=120.377 E(VDW )=12.974 E(CDIH)=29.647 E(NOE )=33.538 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1731.513 E(kin)=798.821 temperature=996.245 | | Etotal =932.692 grad(E)=102.715 E(BOND)=294.971 E(ANGL)=422.976 | | E(IMPR)=138.765 E(VDW )=13.585 E(CDIH)=29.093 E(NOE )=33.302 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1716.140 E(kin)=801.090 temperature=999.075 | | Etotal =915.050 grad(E)=101.957 E(BOND)=309.240 E(ANGL)=408.180 | | E(IMPR)=120.358 E(VDW )=14.562 E(CDIH)=29.786 E(NOE )=32.924 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1705.273 E(kin)=799.414 temperature=996.984 | | Etotal =905.860 grad(E)=102.478 E(BOND)=275.488 E(ANGL)=461.377 | | E(IMPR)=108.889 E(VDW )=14.742 E(CDIH)=27.953 E(NOE )=17.411 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1744.943 E(kin)=833.559 temperature=1039.569 | | Etotal =911.384 grad(E)=107.491 E(BOND)=254.893 E(ANGL)=472.180 | | E(IMPR)=113.058 E(VDW )=16.038 E(CDIH)=34.526 E(NOE )=20.689 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1721.181 E(kin)=827.175 temperature=1031.607 | | Etotal =894.006 grad(E)=95.256 E(BOND)=311.416 E(ANGL)=428.221 | | E(IMPR)=85.735 E(VDW )=16.912 E(CDIH)=34.893 E(NOE )=16.829 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1732.574 E(kin)=764.733 temperature=953.733 | | Etotal =967.841 grad(E)=104.955 E(BOND)=341.697 E(ANGL)=445.607 | | E(IMPR)=113.285 E(VDW )=16.209 E(CDIH)=33.420 E(NOE )=17.623 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1721.867 E(kin)=801.500 temperature=999.587 | | Etotal =920.366 grad(E)=98.817 E(BOND)=303.099 E(ANGL)=425.757 | | E(IMPR)=116.630 E(VDW )=19.312 E(CDIH)=26.635 E(NOE )=28.934 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1736.371 E(kin)=780.568 temperature=973.482 | | Etotal =955.802 grad(E)=101.789 E(BOND)=320.674 E(ANGL)=446.302 | | E(IMPR)=103.054 E(VDW )=19.991 E(CDIH)=33.900 E(NOE )=31.882 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1746.106 E(kin)=798.434 temperature=995.762 | | Etotal =947.673 grad(E)=102.823 E(BOND)=298.967 E(ANGL)=441.243 | | E(IMPR)=127.894 E(VDW )=20.709 E(CDIH)=30.678 E(NOE )=28.182 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1714.791 E(kin)=848.128 temperature=1057.739 | | Etotal =866.662 grad(E)=94.312 E(BOND)=290.017 E(ANGL)=398.834 | | E(IMPR)=104.476 E(VDW )=19.610 E(CDIH)=37.078 E(NOE )=16.647 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1740.754 E(kin)=825.324 temperature=1029.299 | | Etotal =915.430 grad(E)=101.505 E(BOND)=280.844 E(ANGL)=432.133 | | E(IMPR)=111.109 E(VDW )=18.849 E(CDIH)=43.482 E(NOE )=29.013 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1740.761 E(kin)=782.753 temperature=976.206 | | Etotal =958.008 grad(E)=101.799 E(BOND)=324.198 E(ANGL)=460.279 | | E(IMPR)=88.996 E(VDW )=17.572 E(CDIH)=41.940 E(NOE )=25.023 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1715.739 E(kin)=823.908 temperature=1027.532 | | Etotal =891.831 grad(E)=97.554 E(BOND)=305.597 E(ANGL)=413.789 | | E(IMPR)=104.581 E(VDW )=16.098 E(CDIH)=34.847 E(NOE )=16.919 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1734.162 E(kin)=779.655 temperature=972.342 | | Etotal =954.507 grad(E)=101.732 E(BOND)=345.307 E(ANGL)=432.408 | | E(IMPR)=97.770 E(VDW )=14.867 E(CDIH)=33.056 E(NOE )=31.098 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1731.363 E(kin)=776.484 temperature=968.388 | | Etotal =954.879 grad(E)=102.029 E(BOND)=338.106 E(ANGL)=448.022 | | E(IMPR)=95.796 E(VDW )=15.375 E(CDIH)=35.076 E(NOE )=22.504 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1707.663 E(kin)=814.627 temperature=1015.957 | | Etotal =893.036 grad(E)=98.122 E(BOND)=274.212 E(ANGL)=428.697 | | E(IMPR)=109.360 E(VDW )=15.048 E(CDIH)=34.572 E(NOE )=31.147 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1726.776 E(kin)=809.840 temperature=1009.988 | | Etotal =916.935 grad(E)=97.787 E(BOND)=324.374 E(ANGL)=409.273 | | E(IMPR)=93.455 E(VDW )=14.068 E(CDIH)=35.359 E(NOE )=40.406 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1720.108 E(kin)=796.827 temperature=993.759 | | Etotal =923.281 grad(E)=101.413 E(BOND)=278.498 E(ANGL)=448.653 | | E(IMPR)=132.100 E(VDW )=13.337 E(CDIH)=24.226 E(NOE )=26.467 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1706.047 E(kin)=787.693 temperature=982.367 | | Etotal =918.353 grad(E)=98.989 E(BOND)=351.572 E(ANGL)=398.109 | | E(IMPR)=93.312 E(VDW )=13.585 E(CDIH)=27.028 E(NOE )=34.748 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1729.209 E(kin)=805.725 temperature=1004.856 | | Etotal =923.484 grad(E)=99.397 E(BOND)=315.892 E(ANGL)=458.114 | | E(IMPR)=79.544 E(VDW )=14.708 E(CDIH)=25.429 E(NOE )=29.798 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1739.035 E(kin)=783.060 temperature=976.589 | | Etotal =955.975 grad(E)=104.457 E(BOND)=312.854 E(ANGL)=458.501 | | E(IMPR)=111.260 E(VDW )=15.230 E(CDIH)=27.448 E(NOE )=30.683 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1707.534 E(kin)=802.468 temperature=1000.794 | | Etotal =905.066 grad(E)=98.518 E(BOND)=324.451 E(ANGL)=400.811 | | E(IMPR)=108.404 E(VDW )=14.265 E(CDIH)=26.756 E(NOE )=30.379 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1718.145 E(kin)=810.792 temperature=1011.175 | | Etotal =907.353 grad(E)=100.479 E(BOND)=317.751 E(ANGL)=416.517 | | E(IMPR)=106.186 E(VDW )=15.760 E(CDIH)=28.086 E(NOE )=23.053 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1704.430 E(kin)=796.541 temperature=993.402 | | Etotal =907.888 grad(E)=99.712 E(BOND)=297.655 E(ANGL)=433.137 | | E(IMPR)=102.141 E(VDW )=16.348 E(CDIH)=32.468 E(NOE )=26.138 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1721.600 E(kin)=853.537 temperature=1064.484 | | Etotal =868.063 grad(E)=102.608 E(BOND)=238.827 E(ANGL)=449.572 | | E(IMPR)=103.953 E(VDW )=18.427 E(CDIH)=31.054 E(NOE )=26.230 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1721.029 E(kin)=742.921 temperature=926.530 | | Etotal =978.108 grad(E)=105.259 E(BOND)=318.085 E(ANGL)=449.805 | | E(IMPR)=126.293 E(VDW )=19.818 E(CDIH)=26.596 E(NOE )=37.511 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1725.051 E(kin)=777.244 temperature=969.335 | | Etotal =947.808 grad(E)=96.617 E(BOND)=299.659 E(ANGL)=456.315 | | E(IMPR)=116.220 E(VDW )=18.187 E(CDIH)=21.920 E(NOE )=35.506 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1726.052 E(kin)=840.481 temperature=1048.202 | | Etotal =885.571 grad(E)=98.668 E(BOND)=259.586 E(ANGL)=423.788 | | E(IMPR)=124.081 E(VDW )=17.227 E(CDIH)=20.743 E(NOE )=40.146 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1717.132 E(kin)=873.521 temperature=1089.407 | | Etotal =843.611 grad(E)=96.556 E(BOND)=284.217 E(ANGL)=382.296 | | E(IMPR)=102.662 E(VDW )=15.888 E(CDIH)=21.279 E(NOE )=37.268 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1720.849 E(kin)=786.327 temperature=980.664 | | Etotal =934.521 grad(E)=98.020 E(BOND)=295.969 E(ANGL)=462.680 | | E(IMPR)=104.439 E(VDW )=16.156 E(CDIH)=25.586 E(NOE )=29.692 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1726.549 E(kin)=806.323 temperature=1005.601 | | Etotal =920.226 grad(E)=98.612 E(BOND)=289.053 E(ANGL)=446.476 | | E(IMPR)=107.663 E(VDW )=16.353 E(CDIH)=22.370 E(NOE )=38.310 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1725.791 E(kin)=850.119 temperature=1060.222 | | Etotal =875.672 grad(E)=92.512 E(BOND)=294.774 E(ANGL)=412.516 | | E(IMPR)=91.902 E(VDW )=16.518 E(CDIH)=27.219 E(NOE )=32.742 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1719.120 E(kin)=822.120 temperature=1025.303 | | Etotal =897.000 grad(E)=96.825 E(BOND)=321.212 E(ANGL)=387.960 | | E(IMPR)=112.024 E(VDW )=17.621 E(CDIH)=29.221 E(NOE )=28.961 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1733.567 E(kin)=765.041 temperature=954.117 | | Etotal =968.526 grad(E)=102.737 E(BOND)=336.942 E(ANGL)=451.571 | | E(IMPR)=110.503 E(VDW )=16.655 E(CDIH)=20.762 E(NOE )=32.093 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1718.344 E(kin)=769.241 temperature=959.355 | | Etotal =949.103 grad(E)=99.689 E(BOND)=288.276 E(ANGL)=467.570 | | E(IMPR)=118.112 E(VDW )=16.203 E(CDIH)=27.896 E(NOE )=31.045 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1727.096 E(kin)=763.953 temperature=952.760 | | Etotal =963.143 grad(E)=101.048 E(BOND)=316.589 E(ANGL)=475.905 | | E(IMPR)=96.303 E(VDW )=15.455 E(CDIH)=32.122 E(NOE )=26.769 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1739.287 E(kin)=832.652 temperature=1038.438 | | Etotal =906.635 grad(E)=97.205 E(BOND)=263.578 E(ANGL)=461.456 | | E(IMPR)=97.819 E(VDW )=14.962 E(CDIH)=35.255 E(NOE )=33.565 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1740.643 E(kin)=789.528 temperature=984.655 | | Etotal =951.116 grad(E)=99.594 E(BOND)=315.023 E(ANGL)=428.549 | | E(IMPR)=128.327 E(VDW )=13.842 E(CDIH)=30.676 E(NOE )=34.700 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1727.674 E(kin)=792.831 temperature=988.776 | | Etotal =934.843 grad(E)=104.014 E(BOND)=268.571 E(ANGL)=477.551 | | E(IMPR)=113.748 E(VDW )=14.298 E(CDIH)=26.746 E(NOE )=33.930 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1731.768 E(kin)=811.740 temperature=1012.357 | | Etotal =920.028 grad(E)=100.266 E(BOND)=264.594 E(ANGL)=443.776 | | E(IMPR)=133.995 E(VDW )=15.369 E(CDIH)=24.405 E(NOE )=37.890 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1719.126 E(kin)=829.943 temperature=1035.060 | | Etotal =889.183 grad(E)=97.458 E(BOND)=319.395 E(ANGL)=371.351 | | E(IMPR)=131.517 E(VDW )=15.327 E(CDIH)=21.797 E(NOE )=29.797 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1746.255 E(kin)=808.031 temperature=1007.732 | | Etotal =938.224 grad(E)=100.620 E(BOND)=317.783 E(ANGL)=443.398 | | E(IMPR)=102.090 E(VDW )=15.623 E(CDIH)=25.723 E(NOE )=33.607 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1727.324 E(kin)=816.489 temperature=1018.280 | | Etotal =910.835 grad(E)=98.062 E(BOND)=324.735 E(ANGL)=402.607 | | E(IMPR)=110.273 E(VDW )=15.939 E(CDIH)=25.183 E(NOE )=32.098 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1738.075 E(kin)=796.985 temperature=993.956 | | Etotal =941.089 grad(E)=103.076 E(BOND)=312.829 E(ANGL)=398.143 | | E(IMPR)=149.855 E(VDW )=16.444 E(CDIH)=22.099 E(NOE )=41.719 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1709.932 E(kin)=798.327 temperature=995.629 | | Etotal =911.605 grad(E)=102.416 E(BOND)=313.368 E(ANGL)=425.331 | | E(IMPR)=105.199 E(VDW )=16.696 E(CDIH)=22.140 E(NOE )=28.871 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1730.116 E(kin)=780.469 temperature=973.358 | | Etotal =949.647 grad(E)=101.779 E(BOND)=299.788 E(ANGL)=458.245 | | E(IMPR)=123.249 E(VDW )=16.129 E(CDIH)=22.184 E(NOE )=30.053 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1713.531 E(kin)=798.502 temperature=995.848 | | Etotal =915.029 grad(E)=99.687 E(BOND)=296.374 E(ANGL)=436.362 | | E(IMPR)=106.009 E(VDW )=16.659 E(CDIH)=19.791 E(NOE )=39.834 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1728.570 E(kin)=804.455 temperature=1003.272 | | Etotal =924.115 grad(E)=98.496 E(BOND)=292.431 E(ANGL)=422.858 | | E(IMPR)=133.704 E(VDW )=17.018 E(CDIH)=30.090 E(NOE )=28.014 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1699.216 E(kin)=821.671 temperature=1024.742 | | Etotal =877.545 grad(E)=100.054 E(BOND)=307.998 E(ANGL)=379.688 | | E(IMPR)=124.011 E(VDW )=15.875 E(CDIH)=30.314 E(NOE )=19.660 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1717.326 E(kin)=819.283 temperature=1021.765 | | Etotal =898.043 grad(E)=101.902 E(BOND)=285.050 E(ANGL)=428.986 | | E(IMPR)=120.930 E(VDW )=14.494 E(CDIH)=24.956 E(NOE )=23.627 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1687.677 E(kin)=809.069 temperature=1009.026 | | Etotal =878.608 grad(E)=97.301 E(BOND)=284.539 E(ANGL)=429.001 | | E(IMPR)=95.469 E(VDW )=14.651 E(CDIH)=26.510 E(NOE )=28.438 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1719.716 E(kin)=823.986 temperature=1027.629 | | Etotal =895.730 grad(E)=104.884 E(BOND)=313.961 E(ANGL)=407.203 | | E(IMPR)=109.341 E(VDW )=14.120 E(CDIH)=27.731 E(NOE )=23.375 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1734.760 E(kin)=798.415 temperature=995.739 | | Etotal =936.344 grad(E)=106.859 E(BOND)=283.805 E(ANGL)=441.399 | | E(IMPR)=133.519 E(VDW )=14.242 E(CDIH)=28.431 E(NOE )=34.948 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1703.679 E(kin)=815.478 temperature=1017.020 | | Etotal =888.201 grad(E)=100.099 E(BOND)=280.934 E(ANGL)=408.288 | | E(IMPR)=129.983 E(VDW )=15.168 E(CDIH)=26.284 E(NOE )=27.545 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1733.725 E(kin)=821.132 temperature=1024.071 | | Etotal =912.593 grad(E)=104.884 E(BOND)=271.379 E(ANGL)=436.167 | | E(IMPR)=143.798 E(VDW )=15.113 E(CDIH)=27.594 E(NOE )=18.542 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1725.454 E(kin)=777.793 temperature=970.020 | | Etotal =947.661 grad(E)=106.762 E(BOND)=296.841 E(ANGL)=455.264 | | E(IMPR)=132.606 E(VDW )=15.805 E(CDIH)=26.430 E(NOE )=20.715 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1717.172 E(kin)=802.279 temperature=1000.558 | | Etotal =914.893 grad(E)=103.741 E(BOND)=294.757 E(ANGL)=448.862 | | E(IMPR)=106.874 E(VDW )=16.087 E(CDIH)=23.982 E(NOE )=24.330 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1742.311 E(kin)=792.883 temperature=988.839 | | Etotal =949.428 grad(E)=104.919 E(BOND)=332.558 E(ANGL)=418.682 | | E(IMPR)=127.894 E(VDW )=16.833 E(CDIH)=27.232 E(NOE )=26.229 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1729.687 E(kin)=827.930 temperature=1032.549 | | Etotal =901.756 grad(E)=101.659 E(BOND)=292.870 E(ANGL)=408.206 | | E(IMPR)=134.326 E(VDW )=15.801 E(CDIH)=20.621 E(NOE )=29.932 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1715.889 E(kin)=830.898 temperature=1036.250 | | Etotal =884.991 grad(E)=101.011 E(BOND)=278.888 E(ANGL)=416.893 | | E(IMPR)=102.279 E(VDW )=15.602 E(CDIH)=27.880 E(NOE )=43.450 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1716.727 E(kin)=836.041 temperature=1042.665 | | Etotal =880.685 grad(E)=100.298 E(BOND)=249.214 E(ANGL)=442.118 | | E(IMPR)=115.080 E(VDW )=15.864 E(CDIH)=32.074 E(NOE )=26.335 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1726.044 E(kin)=817.577 temperature=1019.636 | | Etotal =908.468 grad(E)=97.983 E(BOND)=302.116 E(ANGL)=430.093 | | E(IMPR)=100.862 E(VDW )=15.441 E(CDIH)=32.154 E(NOE )=27.802 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1710.410 E(kin)=815.295 temperature=1016.791 | | Etotal =895.115 grad(E)=99.990 E(BOND)=278.607 E(ANGL)=431.991 | | E(IMPR)=117.750 E(VDW )=14.560 E(CDIH)=25.051 E(NOE )=27.156 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1708.831 E(kin)=772.807 temperature=963.802 | | Etotal =936.024 grad(E)=101.134 E(BOND)=287.310 E(ANGL)=472.969 | | E(IMPR)=107.781 E(VDW )=14.140 E(CDIH)=27.768 E(NOE )=26.056 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1706.789 E(kin)=797.889 temperature=995.084 | | Etotal =908.899 grad(E)=102.138 E(BOND)=304.437 E(ANGL)=415.691 | | E(IMPR)=112.420 E(VDW )=14.082 E(CDIH)=29.347 E(NOE )=32.923 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1727.369 E(kin)=797.236 temperature=994.268 | | Etotal =930.134 grad(E)=101.905 E(BOND)=310.462 E(ANGL)=418.657 | | E(IMPR)=120.160 E(VDW )=14.820 E(CDIH)=31.727 E(NOE )=34.307 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1709.493 E(kin)=852.053 temperature=1062.633 | | Etotal =857.440 grad(E)=95.834 E(BOND)=269.498 E(ANGL)=396.959 | | E(IMPR)=109.457 E(VDW )=15.288 E(CDIH)=30.791 E(NOE )=35.448 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1739.457 E(kin)=751.022 temperature=936.633 | | Etotal =988.435 grad(E)=105.076 E(BOND)=336.363 E(ANGL)=466.553 | | E(IMPR)=120.714 E(VDW )=16.238 E(CDIH)=26.566 E(NOE )=22.001 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1717.370 E(kin)=816.476 temperature=1018.264 | | Etotal =900.893 grad(E)=97.113 E(BOND)=344.767 E(ANGL)=360.811 | | E(IMPR)=115.438 E(VDW )=16.717 E(CDIH)=39.196 E(NOE )=23.964 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1738.155 E(kin)=828.030 temperature=1032.673 | | Etotal =910.125 grad(E)=99.503 E(BOND)=295.651 E(ANGL)=408.670 | | E(IMPR)=110.920 E(VDW )=17.651 E(CDIH)=39.270 E(NOE )=37.963 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1714.181 E(kin)=835.088 temperature=1041.476 | | Etotal =879.093 grad(E)=97.520 E(BOND)=318.984 E(ANGL)=393.806 | | E(IMPR)=95.008 E(VDW )=16.538 E(CDIH)=28.764 E(NOE )=25.993 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1725.532 E(kin)=792.723 temperature=988.640 | | Etotal =932.809 grad(E)=99.783 E(BOND)=330.448 E(ANGL)=409.676 | | E(IMPR)=118.515 E(VDW )=17.606 E(CDIH)=31.777 E(NOE )=24.786 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1735.449 E(kin)=806.665 temperature=1006.028 | | Etotal =928.783 grad(E)=105.669 E(BOND)=303.797 E(ANGL)=416.149 | | E(IMPR)=132.312 E(VDW )=17.563 E(CDIH)=25.963 E(NOE )=32.999 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1698.196 E(kin)=781.505 temperature=974.649 | | Etotal =916.691 grad(E)=98.393 E(BOND)=279.732 E(ANGL)=445.358 | | E(IMPR)=115.032 E(VDW )=18.835 E(CDIH)=26.264 E(NOE )=31.470 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1718.142 E(kin)=760.835 temperature=948.871 | | Etotal =957.307 grad(E)=105.096 E(BOND)=297.595 E(ANGL)=469.728 | | E(IMPR)=113.228 E(VDW )=19.181 E(CDIH)=21.678 E(NOE )=35.898 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1719.764 E(kin)=824.902 temperature=1028.772 | | Etotal =894.863 grad(E)=102.749 E(BOND)=263.649 E(ANGL)=443.971 | | E(IMPR)=113.902 E(VDW )=19.494 E(CDIH)=18.115 E(NOE )=35.732 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1712.701 E(kin)=816.181 temperature=1017.896 | | Etotal =896.519 grad(E)=100.527 E(BOND)=310.875 E(ANGL)=380.208 | | E(IMPR)=131.335 E(VDW )=17.840 E(CDIH)=22.722 E(NOE )=33.539 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1703.324 E(kin)=826.753 temperature=1031.080 | | Etotal =876.571 grad(E)=95.503 E(BOND)=305.948 E(ANGL)=403.373 | | E(IMPR)=89.545 E(VDW )=17.903 E(CDIH)=21.694 E(NOE )=38.107 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1701.239 E(kin)=820.530 temperature=1023.319 | | Etotal =880.709 grad(E)=97.727 E(BOND)=293.555 E(ANGL)=428.165 | | E(IMPR)=95.387 E(VDW )=17.292 E(CDIH)=28.214 E(NOE )=18.097 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1704.918 E(kin)=792.453 temperature=988.303 | | Etotal =912.466 grad(E)=100.385 E(BOND)=311.606 E(ANGL)=413.844 | | E(IMPR)=123.851 E(VDW )=17.695 E(CDIH)=24.451 E(NOE )=21.020 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1719.165 E(kin)=823.772 temperature=1027.362 | | Etotal =895.393 grad(E)=101.373 E(BOND)=333.036 E(ANGL)=387.882 | | E(IMPR)=104.875 E(VDW )=16.974 E(CDIH)=19.115 E(NOE )=33.510 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1704.137 E(kin)=756.359 temperature=943.289 | | Etotal =947.779 grad(E)=101.877 E(BOND)=334.164 E(ANGL)=454.948 | | E(IMPR)=102.716 E(VDW )=14.944 E(CDIH)=19.461 E(NOE )=21.545 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1728.479 E(kin)=768.178 temperature=958.029 | | Etotal =960.301 grad(E)=106.187 E(BOND)=293.088 E(ANGL)=458.108 | | E(IMPR)=131.871 E(VDW )=14.607 E(CDIH)=22.435 E(NOE )=40.193 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1721.324 E(kin)=820.182 temperature=1022.885 | | Etotal =901.142 grad(E)=103.695 E(BOND)=287.664 E(ANGL)=426.415 | | E(IMPR)=115.622 E(VDW )=14.941 E(CDIH)=22.631 E(NOE )=33.869 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1746.931 E(kin)=811.968 temperature=1012.642 | | Etotal =934.962 grad(E)=101.644 E(BOND)=322.592 E(ANGL)=403.698 | | E(IMPR)=147.205 E(VDW )=16.097 E(CDIH)=24.239 E(NOE )=21.132 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1730.163 E(kin)=814.867 temperature=1016.258 | | Etotal =915.296 grad(E)=103.051 E(BOND)=294.509 E(ANGL)=427.660 | | E(IMPR)=122.721 E(VDW )=16.592 E(CDIH)=33.738 E(NOE )=20.076 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1758.279 E(kin)=823.158 temperature=1026.598 | | Etotal =935.120 grad(E)=101.043 E(BOND)=286.071 E(ANGL)=439.512 | | E(IMPR)=127.532 E(VDW )=16.065 E(CDIH)=36.630 E(NOE )=29.311 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1725.160 E(kin)=801.751 temperature=999.900 | | Etotal =923.408 grad(E)=100.260 E(BOND)=317.525 E(ANGL)=393.724 | | E(IMPR)=130.488 E(VDW )=17.028 E(CDIH)=37.444 E(NOE )=27.199 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1726.181 E(kin)=790.917 temperature=986.388 | | Etotal =935.264 grad(E)=103.503 E(BOND)=290.855 E(ANGL)=464.063 | | E(IMPR)=106.270 E(VDW )=18.159 E(CDIH)=31.154 E(NOE )=24.764 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1734.183 E(kin)=839.624 temperature=1047.133 | | Etotal =894.559 grad(E)=104.632 E(BOND)=288.168 E(ANGL)=434.765 | | E(IMPR)=100.975 E(VDW )=17.092 E(CDIH)=29.833 E(NOE )=23.726 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1717.807 E(kin)=816.687 temperature=1018.526 | | Etotal =901.120 grad(E)=101.511 E(BOND)=340.364 E(ANGL)=350.987 | | E(IMPR)=133.557 E(VDW )=17.666 E(CDIH)=30.140 E(NOE )=28.406 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1757.603 E(kin)=762.748 temperature=951.257 | | Etotal =994.856 grad(E)=110.394 E(BOND)=296.595 E(ANGL)=489.718 | | E(IMPR)=126.130 E(VDW )=18.469 E(CDIH)=30.258 E(NOE )=33.686 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1741.236 E(kin)=773.812 temperature=965.056 | | Etotal =967.423 grad(E)=111.361 E(BOND)=320.803 E(ANGL)=447.132 | | E(IMPR)=119.297 E(VDW )=17.920 E(CDIH)=32.054 E(NOE )=30.217 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1741.477 E(kin)=817.817 temperature=1019.937 | | Etotal =923.659 grad(E)=104.349 E(BOND)=271.480 E(ANGL)=437.315 | | E(IMPR)=129.162 E(VDW )=17.836 E(CDIH)=31.719 E(NOE )=36.148 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1748.297 E(kin)=820.695 temperature=1023.526 | | Etotal =927.602 grad(E)=106.964 E(BOND)=263.035 E(ANGL)=457.475 | | E(IMPR)=118.719 E(VDW )=21.458 E(CDIH)=41.372 E(NOE )=25.542 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1743.807 E(kin)=812.711 temperature=1013.568 | | Etotal =931.097 grad(E)=107.466 E(BOND)=306.137 E(ANGL)=423.269 | | E(IMPR)=123.978 E(VDW )=19.947 E(CDIH)=28.513 E(NOE )=29.252 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1757.208 E(kin)=794.393 temperature=990.724 | | Etotal =962.815 grad(E)=108.488 E(BOND)=318.804 E(ANGL)=469.566 | | E(IMPR)=96.944 E(VDW )=19.648 E(CDIH)=26.925 E(NOE )=30.929 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1748.868 E(kin)=810.413 temperature=1010.702 | | Etotal =938.455 grad(E)=107.802 E(BOND)=327.613 E(ANGL)=420.474 | | E(IMPR)=114.225 E(VDW )=19.256 E(CDIH)=29.978 E(NOE )=26.910 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1718.707 E(kin)=800.905 temperature=998.844 | | Etotal =917.803 grad(E)=101.059 E(BOND)=358.937 E(ANGL)=357.959 | | E(IMPR)=119.240 E(VDW )=17.555 E(CDIH)=32.494 E(NOE )=31.617 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1713.505 E(kin)=801.305 temperature=999.343 | | Etotal =912.200 grad(E)=104.727 E(BOND)=266.243 E(ANGL)=473.158 | | E(IMPR)=99.488 E(VDW )=14.546 E(CDIH)=26.340 E(NOE )=32.425 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1721.687 E(kin)=808.203 temperature=1007.946 | | Etotal =913.484 grad(E)=104.626 E(BOND)=301.175 E(ANGL)=436.054 | | E(IMPR)=100.142 E(VDW )=13.823 E(CDIH)=31.509 E(NOE )=30.780 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1723.097 E(kin)=771.966 temperature=962.753 | | Etotal =951.132 grad(E)=106.056 E(BOND)=322.568 E(ANGL)=457.690 | | E(IMPR)=104.759 E(VDW )=12.941 E(CDIH)=31.455 E(NOE )=21.718 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1723.746 E(kin)=791.436 temperature=987.036 | | Etotal =932.310 grad(E)=102.005 E(BOND)=306.707 E(ANGL)=442.183 | | E(IMPR)=86.294 E(VDW )=12.003 E(CDIH)=42.794 E(NOE )=42.329 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1751.106 E(kin)=761.714 temperature=949.968 | | Etotal =989.392 grad(E)=107.856 E(BOND)=296.673 E(ANGL)=503.478 | | E(IMPR)=105.863 E(VDW )=12.487 E(CDIH)=41.486 E(NOE )=29.405 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1734.946 E(kin)=803.241 temperature=1001.758 | | Etotal =931.705 grad(E)=107.264 E(BOND)=309.542 E(ANGL)=453.237 | | E(IMPR)=92.429 E(VDW )=12.907 E(CDIH)=34.028 E(NOE )=29.561 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2905.489 E(kin)=810.124 temperature=1010.342 | | Etotal =2095.365 grad(E)=116.177 E(BOND)=324.526 E(ANGL)=421.122 | | E(IMPR)=97.935 E(VDW )=7.507 E(CDIH)=1212.059 E(NOE )=32.216 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1568.320 E(kin)=765.851 temperature=955.127 | | Etotal =802.469 grad(E)=81.764 E(BOND)=180.841 E(ANGL)=385.357 | | E(IMPR)=77.855 E(VDW )=11.257 E(CDIH)=38.950 E(NOE )=108.209 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00540 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1572.200 E(kin)=765.851 temperature=955.127 | | Etotal =806.350 grad(E)=81.764 E(BOND)=180.841 E(ANGL)=385.357 | | E(IMPR)=77.855 E(VDW )=15.137 E(CDIH)=38.950 E(NOE )=108.209 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1456.169 E(kin)=739.020 temperature=921.665 | | Etotal =717.149 grad(E)=78.021 E(BOND)=164.375 E(ANGL)=330.996 | | E(IMPR)=78.849 E(VDW )=19.209 E(CDIH)=34.931 E(NOE )=88.789 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02407 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1462.887 E(kin)=739.020 temperature=921.665 | | Etotal =723.867 grad(E)=78.023 E(BOND)=164.375 E(ANGL)=330.996 | | E(IMPR)=78.849 E(VDW )=25.927 E(CDIH)=34.931 E(NOE )=88.789 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1503.956 E(kin)=673.883 temperature=840.430 | | Etotal =830.072 grad(E)=89.089 E(BOND)=194.117 E(ANGL)=388.478 | | E(IMPR)=108.867 E(VDW )=24.113 E(CDIH)=34.173 E(NOE )=80.326 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988741 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1512.268 E(kin)=673.883 temperature=840.430 | | Etotal =838.384 grad(E)=89.089 E(BOND)=194.117 E(ANGL)=388.478 | | E(IMPR)=108.867 E(VDW )=32.425 E(CDIH)=34.173 E(NOE )=80.326 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1428.412 E(kin)=635.372 temperature=792.401 | | Etotal =793.040 grad(E)=85.450 E(BOND)=201.126 E(ANGL)=346.297 | | E(IMPR)=95.679 E(VDW )=28.047 E(CDIH)=42.559 E(NOE )=79.333 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990501 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1437.980 E(kin)=635.372 temperature=792.401 | | Etotal =802.608 grad(E)=85.454 E(BOND)=201.126 E(ANGL)=346.297 | | E(IMPR)=95.679 E(VDW )=37.615 E(CDIH)=42.559 E(NOE )=79.333 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1357.170 E(kin)=572.865 temperature=714.446 | | Etotal =784.305 grad(E)=83.104 E(BOND)=209.323 E(ANGL)=339.135 | | E(IMPR)=89.956 E(VDW )=21.199 E(CDIH)=36.684 E(NOE )=88.007 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952594 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1363.704 E(kin)=572.865 temperature=714.446 | | Etotal =790.839 grad(E)=83.107 E(BOND)=209.323 E(ANGL)=339.135 | | E(IMPR)=89.956 E(VDW )=27.733 E(CDIH)=36.684 E(NOE )=88.007 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1223.071 E(kin)=566.906 temperature=707.014 | | Etotal =656.164 grad(E)=76.687 E(BOND)=190.151 E(ANGL)=257.473 | | E(IMPR)=88.345 E(VDW )=25.382 E(CDIH)=40.411 E(NOE )=54.402 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01002 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1230.870 E(kin)=566.906 temperature=707.014 | | Etotal =663.964 grad(E)=76.690 E(BOND)=190.151 E(ANGL)=257.473 | | E(IMPR)=88.345 E(VDW )=33.182 E(CDIH)=40.411 E(NOE )=54.402 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1147.458 E(kin)=535.451 temperature=667.785 | | Etotal =612.007 grad(E)=73.772 E(BOND)=170.489 E(ANGL)=257.356 | | E(IMPR)=66.242 E(VDW )=27.355 E(CDIH)=12.390 E(NOE )=78.176 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02736 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1155.424 E(kin)=535.451 temperature=667.785 | | Etotal =619.974 grad(E)=73.780 E(BOND)=170.489 E(ANGL)=257.356 | | E(IMPR)=66.242 E(VDW )=35.321 E(CDIH)=12.390 E(NOE )=78.176 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1071.113 E(kin)=502.850 temperature=627.127 | | Etotal =568.263 grad(E)=68.938 E(BOND)=142.271 E(ANGL)=257.336 | | E(IMPR)=65.030 E(VDW )=25.185 E(CDIH)=16.389 E(NOE )=62.053 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04521 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1077.600 E(kin)=502.850 temperature=627.127 | | Etotal =574.750 grad(E)=68.930 E(BOND)=142.271 E(ANGL)=257.336 | | E(IMPR)=65.030 E(VDW )=31.671 E(CDIH)=16.389 E(NOE )=62.053 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=995.145 E(kin)=431.596 temperature=538.263 | | Etotal =563.548 grad(E)=71.053 E(BOND)=149.089 E(ANGL)=250.985 | | E(IMPR)=68.608 E(VDW )=22.878 E(CDIH)=14.310 E(NOE )=57.679 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978660 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1000.143 E(kin)=431.596 temperature=538.263 | | Etotal =568.547 grad(E)=71.051 E(BOND)=149.089 E(ANGL)=250.985 | | E(IMPR)=68.608 E(VDW )=27.876 E(CDIH)=14.310 E(NOE )=57.679 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=899.871 E(kin)=411.635 temperature=513.369 | | Etotal =488.235 grad(E)=67.103 E(BOND)=121.926 E(ANGL)=213.100 | | E(IMPR)=66.139 E(VDW )=26.859 E(CDIH)=19.678 E(NOE )=40.534 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02674 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=906.399 E(kin)=411.635 temperature=513.369 | | Etotal =494.763 grad(E)=67.115 E(BOND)=121.926 E(ANGL)=213.100 | | E(IMPR)=66.139 E(VDW )=33.387 E(CDIH)=19.678 E(NOE )=40.534 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=854.261 E(kin)=363.362 temperature=453.165 | | Etotal =490.900 grad(E)=68.561 E(BOND)=133.883 E(ANGL)=190.488 | | E(IMPR)=60.732 E(VDW )=25.806 E(CDIH)=16.620 E(NOE )=63.371 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00703 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=858.858 E(kin)=363.362 temperature=453.165 | | Etotal =495.496 grad(E)=68.587 E(BOND)=133.883 E(ANGL)=190.488 | | E(IMPR)=60.732 E(VDW )=30.402 E(CDIH)=16.620 E(NOE )=63.371 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=772.486 E(kin)=307.442 temperature=383.425 | | Etotal =465.044 grad(E)=67.673 E(BOND)=135.439 E(ANGL)=172.302 | | E(IMPR)=60.756 E(VDW )=25.222 E(CDIH)=19.792 E(NOE )=51.533 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958563 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=776.374 E(kin)=307.442 temperature=383.425 | | Etotal =468.932 grad(E)=67.708 E(BOND)=135.439 E(ANGL)=172.302 | | E(IMPR)=60.756 E(VDW )=29.111 E(CDIH)=19.792 E(NOE )=51.533 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=677.691 E(kin)=299.095 temperature=373.015 | | Etotal =378.596 grad(E)=58.032 E(BOND)=94.865 E(ANGL)=138.425 | | E(IMPR)=44.738 E(VDW )=27.209 E(CDIH)=19.909 E(NOE )=53.449 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06576 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=681.689 E(kin)=299.095 temperature=373.015 | | Etotal =382.594 grad(E)=58.035 E(BOND)=94.865 E(ANGL)=138.425 | | E(IMPR)=44.738 E(VDW )=31.208 E(CDIH)=19.909 E(NOE )=53.449 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=594.193 E(kin)=251.491 temperature=313.646 | | Etotal =342.701 grad(E)=54.292 E(BOND)=80.038 E(ANGL)=138.763 | | E(IMPR)=31.951 E(VDW )=21.824 E(CDIH)=10.895 E(NOE )=59.230 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04549 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=596.557 E(kin)=251.491 temperature=313.646 | | Etotal =345.066 grad(E)=54.287 E(BOND)=80.038 E(ANGL)=138.763 | | E(IMPR)=31.951 E(VDW )=24.188 E(CDIH)=10.895 E(NOE )=59.230 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=512.612 E(kin)=200.188 temperature=249.663 | | Etotal =312.425 grad(E)=49.095 E(BOND)=74.826 E(ANGL)=111.762 | | E(IMPR)=36.489 E(VDW )=12.523 E(CDIH)=13.190 E(NOE )=63.634 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998651 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=512.440 E(kin)=200.188 temperature=249.663 | | Etotal =312.252 grad(E)=49.117 E(BOND)=74.826 E(ANGL)=111.762 | | E(IMPR)=36.489 E(VDW )=12.350 E(CDIH)=13.190 E(NOE )=63.634 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=436.737 E(kin)=159.898 temperature=199.416 | | Etotal =276.839 grad(E)=45.784 E(BOND)=65.236 E(ANGL)=93.100 | | E(IMPR)=28.335 E(VDW )=9.472 E(CDIH)=14.327 E(NOE )=66.369 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997081 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=435.310 E(kin)=159.898 temperature=199.416 | | Etotal =275.412 grad(E)=45.813 E(BOND)=65.236 E(ANGL)=93.100 | | E(IMPR)=28.335 E(VDW )=8.045 E(CDIH)=14.327 E(NOE )=66.369 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=348.241 E(kin)=127.475 temperature=158.980 | | Etotal =220.766 grad(E)=39.422 E(BOND)=48.046 E(ANGL)=77.555 | | E(IMPR)=20.484 E(VDW )=8.795 E(CDIH)=8.270 E(NOE )=57.616 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05987 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=347.494 E(kin)=127.475 temperature=158.980 | | Etotal =220.019 grad(E)=39.438 E(BOND)=48.046 E(ANGL)=77.555 | | E(IMPR)=20.484 E(VDW )=8.048 E(CDIH)=8.270 E(NOE )=57.616 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.610 E(kin)=81.943 temperature=102.195 | | Etotal =180.667 grad(E)=32.218 E(BOND)=32.343 E(ANGL)=56.324 | | E(IMPR)=12.986 E(VDW )=5.762 E(CDIH)=14.571 E(NOE )=58.681 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02195 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =130.359 grad(E)=3.245 E(BOND)=5.017 E(ANGL)=20.129 | | E(IMPR)=4.451 E(VDW )=30.240 E(CDIH)=12.475 E(NOE )=58.049 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =124.841 grad(E)=1.833 E(BOND)=5.019 E(ANGL)=20.236 | | E(IMPR)=3.553 E(VDW )=25.900 E(CDIH)=10.761 E(NOE )=59.372 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =122.450 grad(E)=1.451 E(BOND)=5.557 E(ANGL)=20.177 | | E(IMPR)=3.715 E(VDW )=23.791 E(CDIH)=9.704 E(NOE )=59.507 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =119.792 grad(E)=1.427 E(BOND)=5.166 E(ANGL)=20.672 | | E(IMPR)=3.396 E(VDW )=21.070 E(CDIH)=10.713 E(NOE )=58.776 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.060 grad(E)=1.667 E(BOND)=4.880 E(ANGL)=20.307 | | E(IMPR)=3.392 E(VDW )=20.304 E(CDIH)=10.962 E(NOE )=58.215 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =116.236 grad(E)=1.801 E(BOND)=4.782 E(ANGL)=20.081 | | E(IMPR)=3.315 E(VDW )=18.864 E(CDIH)=10.644 E(NOE )=58.550 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =114.698 grad(E)=1.231 E(BOND)=4.167 E(ANGL)=19.598 | | E(IMPR)=3.274 E(VDW )=17.888 E(CDIH)=10.481 E(NOE )=59.290 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =113.797 grad(E)=0.854 E(BOND)=3.902 E(ANGL)=18.978 | | E(IMPR)=3.209 E(VDW )=17.780 E(CDIH)=10.359 E(NOE )=59.570 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =113.320 grad(E)=0.876 E(BOND)=3.767 E(ANGL)=18.939 | | E(IMPR)=3.073 E(VDW )=17.708 E(CDIH)=10.286 E(NOE )=59.546 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =112.753 grad(E)=0.681 E(BOND)=3.875 E(ANGL)=18.728 | | E(IMPR)=3.122 E(VDW )=17.686 E(CDIH)=10.714 E(NOE )=58.626 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =112.280 grad(E)=0.809 E(BOND)=3.667 E(ANGL)=18.780 | | E(IMPR)=3.295 E(VDW )=17.454 E(CDIH)=10.774 E(NOE )=58.310 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =111.778 grad(E)=0.758 E(BOND)=3.584 E(ANGL)=19.042 | | E(IMPR)=3.319 E(VDW )=17.180 E(CDIH)=10.589 E(NOE )=58.065 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =111.368 grad(E)=0.713 E(BOND)=3.704 E(ANGL)=19.266 | | E(IMPR)=3.438 E(VDW )=17.156 E(CDIH)=10.741 E(NOE )=57.063 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =110.980 grad(E)=0.570 E(BOND)=3.744 E(ANGL)=19.473 | | E(IMPR)=3.371 E(VDW )=16.884 E(CDIH)=10.863 E(NOE )=56.645 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =110.704 grad(E)=0.542 E(BOND)=3.593 E(ANGL)=19.141 | | E(IMPR)=3.375 E(VDW )=16.642 E(CDIH)=10.880 E(NOE )=57.072 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =110.448 grad(E)=0.484 E(BOND)=3.507 E(ANGL)=19.041 | | E(IMPR)=3.364 E(VDW )=16.322 E(CDIH)=11.043 E(NOE )=57.172 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0001 ----------------------- | Etotal =110.185 grad(E)=0.580 E(BOND)=3.603 E(ANGL)=19.036 | | E(IMPR)=3.355 E(VDW )=16.090 E(CDIH)=11.081 E(NOE )=57.019 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =109.918 grad(E)=0.656 E(BOND)=3.571 E(ANGL)=18.900 | | E(IMPR)=3.339 E(VDW )=15.999 E(CDIH)=10.950 E(NOE )=57.158 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =109.715 grad(E)=0.488 E(BOND)=3.466 E(ANGL)=18.940 | | E(IMPR)=3.314 E(VDW )=15.689 E(CDIH)=10.807 E(NOE )=57.498 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =109.519 grad(E)=0.330 E(BOND)=3.478 E(ANGL)=18.781 | | E(IMPR)=3.217 E(VDW )=15.617 E(CDIH)=10.656 E(NOE )=57.770 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =109.384 grad(E)=0.430 E(BOND)=3.479 E(ANGL)=18.667 | | E(IMPR)=3.174 E(VDW )=15.623 E(CDIH)=10.658 E(NOE )=57.784 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =109.192 grad(E)=0.414 E(BOND)=3.553 E(ANGL)=18.465 | | E(IMPR)=3.160 E(VDW )=15.529 E(CDIH)=10.748 E(NOE )=57.737 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =109.066 grad(E)=0.338 E(BOND)=3.604 E(ANGL)=18.324 | | E(IMPR)=3.235 E(VDW )=15.528 E(CDIH)=10.730 E(NOE )=57.645 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =108.947 grad(E)=0.293 E(BOND)=3.601 E(ANGL)=18.367 | | E(IMPR)=3.221 E(VDW )=15.498 E(CDIH)=10.866 E(NOE )=57.395 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =108.860 grad(E)=0.296 E(BOND)=3.536 E(ANGL)=18.425 | | E(IMPR)=3.245 E(VDW )=15.545 E(CDIH)=10.913 E(NOE )=57.196 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =108.779 grad(E)=0.320 E(BOND)=3.592 E(ANGL)=18.403 | | E(IMPR)=3.280 E(VDW )=15.557 E(CDIH)=10.843 E(NOE )=57.105 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =108.698 grad(E)=0.318 E(BOND)=3.672 E(ANGL)=18.426 | | E(IMPR)=3.281 E(VDW )=15.477 E(CDIH)=10.802 E(NOE )=57.041 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =108.610 grad(E)=0.227 E(BOND)=3.637 E(ANGL)=18.398 | | E(IMPR)=3.291 E(VDW )=15.510 E(CDIH)=10.891 E(NOE )=56.884 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =108.533 grad(E)=0.345 E(BOND)=3.678 E(ANGL)=18.415 | | E(IMPR)=3.289 E(VDW )=15.391 E(CDIH)=10.960 E(NOE )=56.801 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =108.428 grad(E)=0.255 E(BOND)=3.511 E(ANGL)=18.416 | | E(IMPR)=3.284 E(VDW )=15.248 E(CDIH)=10.880 E(NOE )=57.087 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =108.339 grad(E)=0.340 E(BOND)=3.460 E(ANGL)=18.339 | | E(IMPR)=3.261 E(VDW )=15.114 E(CDIH)=10.771 E(NOE )=57.393 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =108.255 grad(E)=0.287 E(BOND)=3.486 E(ANGL)=18.287 | | E(IMPR)=3.245 E(VDW )=15.194 E(CDIH)=10.673 E(NOE )=57.370 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =108.204 grad(E)=0.242 E(BOND)=3.465 E(ANGL)=18.256 | | E(IMPR)=3.216 E(VDW )=15.205 E(CDIH)=10.676 E(NOE )=57.385 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =108.148 grad(E)=0.216 E(BOND)=3.429 E(ANGL)=18.138 | | E(IMPR)=3.206 E(VDW )=15.193 E(CDIH)=10.811 E(NOE )=57.371 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =108.116 grad(E)=0.210 E(BOND)=3.415 E(ANGL)=18.215 | | E(IMPR)=3.240 E(VDW )=15.160 E(CDIH)=10.867 E(NOE )=57.218 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =108.069 grad(E)=0.314 E(BOND)=3.468 E(ANGL)=18.246 | | E(IMPR)=3.231 E(VDW )=15.135 E(CDIH)=10.856 E(NOE )=57.134 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =108.021 grad(E)=0.235 E(BOND)=3.534 E(ANGL)=18.302 | | E(IMPR)=3.234 E(VDW )=15.080 E(CDIH)=10.885 E(NOE )=56.986 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =107.966 grad(E)=0.180 E(BOND)=3.540 E(ANGL)=18.253 | | E(IMPR)=3.246 E(VDW )=15.011 E(CDIH)=11.130 E(NOE )=56.786 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =107.922 grad(E)=0.213 E(BOND)=3.498 E(ANGL)=18.214 | | E(IMPR)=3.252 E(VDW )=15.156 E(CDIH)=11.212 E(NOE )=56.591 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =107.862 grad(E)=0.234 E(BOND)=3.499 E(ANGL)=18.275 | | E(IMPR)=3.218 E(VDW )=15.172 E(CDIH)=11.313 E(NOE )=56.385 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.079 E(NOE)= 41.429 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.830567E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.334 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.731 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.935 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.827 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.782 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.78158 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.358689E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.492 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.491844 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.384 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.384359 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_28.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_28.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 29.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 725301953. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.12190 0.08392 0.00940 ang. mom. [amu A/ps] : -23859.73854 -16879.50897 18145.06424 kin. ener. [Kcal/mol] : 0.70689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1562.416 E(kin)=782.888 temperature=976.374 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1941.130 E(kin)=816.025 temperature=1017.701 | | Etotal =1125.105 grad(E)=59.219 E(BOND)=238.674 E(ANGL)=332.683 | | E(IMPR)=83.048 E(VDW )=10.977 E(CDIH)=151.212 E(NOE )=308.511 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1809.880 E(kin)=838.165 temperature=1045.313 | | Etotal =971.716 grad(E)=55.918 E(BOND)=201.684 E(ANGL)=323.468 | | E(IMPR)=78.035 E(VDW )=13.331 E(CDIH)=106.471 E(NOE )=248.727 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1725.973 E(kin)=828.061 temperature=1032.712 | | Etotal =897.911 grad(E)=53.368 E(BOND)=186.444 E(ANGL)=337.846 | | E(IMPR)=101.609 E(VDW )=16.049 E(CDIH)=83.518 E(NOE )=172.446 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1715.073 E(kin)=830.894 temperature=1036.245 | | Etotal =884.180 grad(E)=50.944 E(BOND)=165.478 E(ANGL)=348.505 | | E(IMPR)=96.176 E(VDW )=17.313 E(CDIH)=77.954 E(NOE )=178.753 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1715.125 E(kin)=789.364 temperature=984.452 | | Etotal =925.760 grad(E)=54.993 E(BOND)=220.607 E(ANGL)=320.978 | | E(IMPR)=87.571 E(VDW )=16.700 E(CDIH)=89.342 E(NOE )=190.562 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1713.207 E(kin)=785.868 temperature=980.091 | | Etotal =927.339 grad(E)=52.180 E(BOND)=188.147 E(ANGL)=383.684 | | E(IMPR)=88.906 E(VDW )=18.491 E(CDIH)=84.368 E(NOE )=163.744 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1702.386 E(kin)=783.630 temperature=977.300 | | Etotal =918.756 grad(E)=53.087 E(BOND)=198.860 E(ANGL)=342.202 | | E(IMPR)=81.724 E(VDW )=17.123 E(CDIH)=98.210 E(NOE )=180.637 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1728.588 E(kin)=776.735 temperature=968.702 | | Etotal =951.853 grad(E)=55.506 E(BOND)=222.303 E(ANGL)=371.933 | | E(IMPR)=88.159 E(VDW )=18.371 E(CDIH)=79.632 E(NOE )=171.455 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1764.044 E(kin)=752.701 temperature=938.727 | | Etotal =1011.343 grad(E)=57.041 E(BOND)=222.069 E(ANGL)=402.642 | | E(IMPR)=104.773 E(VDW )=20.423 E(CDIH)=85.713 E(NOE )=175.723 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1705.772 E(kin)=820.724 temperature=1023.562 | | Etotal =885.048 grad(E)=56.834 E(BOND)=226.315 E(ANGL)=325.721 | | E(IMPR)=100.470 E(VDW )=18.848 E(CDIH)=70.679 E(NOE )=143.017 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1689.149 E(kin)=798.341 temperature=995.647 | | Etotal =890.808 grad(E)=50.127 E(BOND)=174.565 E(ANGL)=386.655 | | E(IMPR)=65.016 E(VDW )=20.349 E(CDIH)=91.125 E(NOE )=153.097 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1676.776 E(kin)=821.933 temperature=1025.069 | | Etotal =854.843 grad(E)=51.592 E(BOND)=172.206 E(ANGL)=348.722 | | E(IMPR)=85.672 E(VDW )=23.370 E(CDIH)=93.492 E(NOE )=131.381 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1705.685 E(kin)=811.219 temperature=1011.708 | | Etotal =894.465 grad(E)=56.216 E(BOND)=206.014 E(ANGL)=344.993 | | E(IMPR)=75.145 E(VDW )=27.234 E(CDIH)=87.196 E(NOE )=153.883 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1716.258 E(kin)=804.531 temperature=1003.366 | | Etotal =911.728 grad(E)=54.367 E(BOND)=184.231 E(ANGL)=325.377 | | E(IMPR)=111.645 E(VDW )=26.858 E(CDIH)=91.443 E(NOE )=172.174 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1671.764 E(kin)=792.041 temperature=987.790 | | Etotal =879.723 grad(E)=55.557 E(BOND)=204.445 E(ANGL)=359.469 | | E(IMPR)=67.845 E(VDW )=26.779 E(CDIH)=86.130 E(NOE )=135.055 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1699.130 E(kin)=819.121 temperature=1021.562 | | Etotal =880.009 grad(E)=53.058 E(BOND)=177.806 E(ANGL)=353.216 | | E(IMPR)=84.042 E(VDW )=23.452 E(CDIH)=91.995 E(NOE )=149.498 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1717.503 E(kin)=819.252 temperature=1021.726 | | Etotal =898.250 grad(E)=52.625 E(BOND)=184.996 E(ANGL)=356.148 | | E(IMPR)=86.433 E(VDW )=23.117 E(CDIH)=99.998 E(NOE )=147.559 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1729.705 E(kin)=825.734 temperature=1029.810 | | Etotal =903.970 grad(E)=53.133 E(BOND)=187.135 E(ANGL)=342.009 | | E(IMPR)=75.592 E(VDW )=23.074 E(CDIH)=109.426 E(NOE )=166.735 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1749.899 E(kin)=797.326 temperature=994.381 | | Etotal =952.573 grad(E)=57.616 E(BOND)=201.380 E(ANGL)=400.349 | | E(IMPR)=77.507 E(VDW )=22.211 E(CDIH)=93.639 E(NOE )=157.486 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1744.420 E(kin)=807.937 temperature=1007.614 | | Etotal =936.484 grad(E)=53.692 E(BOND)=192.521 E(ANGL)=360.164 | | E(IMPR)=99.448 E(VDW )=22.803 E(CDIH)=111.297 E(NOE )=150.252 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1749.900 E(kin)=795.458 temperature=992.051 | | Etotal =954.442 grad(E)=59.011 E(BOND)=228.487 E(ANGL)=386.242 | | E(IMPR)=75.985 E(VDW )=21.102 E(CDIH)=110.415 E(NOE )=132.211 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1698.523 E(kin)=814.227 temperature=1015.459 | | Etotal =884.296 grad(E)=54.424 E(BOND)=209.725 E(ANGL)=327.008 | | E(IMPR)=96.197 E(VDW )=20.063 E(CDIH)=96.910 E(NOE )=134.392 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1702.261 E(kin)=813.315 temperature=1014.322 | | Etotal =888.946 grad(E)=54.914 E(BOND)=201.422 E(ANGL)=333.837 | | E(IMPR)=104.944 E(VDW )=20.993 E(CDIH)=87.874 E(NOE )=139.877 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1693.619 E(kin)=827.057 temperature=1031.460 | | Etotal =866.562 grad(E)=52.259 E(BOND)=200.838 E(ANGL)=325.834 | | E(IMPR)=80.712 E(VDW )=20.266 E(CDIH)=87.473 E(NOE )=151.438 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1673.392 E(kin)=779.233 temperature=971.816 | | Etotal =894.159 grad(E)=54.555 E(BOND)=167.385 E(ANGL)=403.600 | | E(IMPR)=75.215 E(VDW )=19.301 E(CDIH)=88.745 E(NOE )=139.913 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1677.585 E(kin)=832.057 temperature=1037.696 | | Etotal =845.528 grad(E)=54.395 E(BOND)=188.454 E(ANGL)=332.703 | | E(IMPR)=74.646 E(VDW )=20.536 E(CDIH)=86.247 E(NOE )=142.942 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1650.053 E(kin)=782.911 temperature=976.403 | | Etotal =867.142 grad(E)=56.621 E(BOND)=232.226 E(ANGL)=320.258 | | E(IMPR)=84.394 E(VDW )=21.135 E(CDIH)=92.952 E(NOE )=116.176 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1604.970 E(kin)=818.699 temperature=1021.036 | | Etotal =786.272 grad(E)=53.884 E(BOND)=208.350 E(ANGL)=317.450 | | E(IMPR)=79.674 E(VDW )=21.337 E(CDIH)=103.675 E(NOE )=55.786 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1593.797 E(kin)=831.288 temperature=1036.736 | | Etotal =762.509 grad(E)=51.447 E(BOND)=163.416 E(ANGL)=351.773 | | E(IMPR)=87.798 E(VDW )=22.172 E(CDIH)=96.927 E(NOE )=40.423 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1605.150 E(kin)=812.857 temperature=1013.750 | | Etotal =792.293 grad(E)=55.574 E(BOND)=183.807 E(ANGL)=351.573 | | E(IMPR)=114.102 E(VDW )=25.279 E(CDIH)=90.114 E(NOE )=27.419 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1610.424 E(kin)=769.701 temperature=959.929 | | Etotal =840.722 grad(E)=53.413 E(BOND)=205.080 E(ANGL)=369.166 | | E(IMPR)=102.073 E(VDW )=28.618 E(CDIH)=86.833 E(NOE )=48.951 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1629.234 E(kin)=798.682 temperature=996.073 | | Etotal =830.552 grad(E)=57.110 E(BOND)=190.390 E(ANGL)=392.304 | | E(IMPR)=69.363 E(VDW )=32.502 E(CDIH)=85.986 E(NOE )=60.007 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1633.674 E(kin)=825.415 temperature=1029.412 | | Etotal =808.260 grad(E)=54.683 E(BOND)=202.937 E(ANGL)=389.925 | | E(IMPR)=69.344 E(VDW )=34.386 E(CDIH)=85.559 E(NOE )=26.108 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1622.977 E(kin)=775.095 temperature=966.656 | | Etotal =847.882 grad(E)=57.463 E(BOND)=212.186 E(ANGL)=402.078 | | E(IMPR)=78.107 E(VDW )=37.022 E(CDIH)=87.721 E(NOE )=30.768 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1623.784 E(kin)=788.352 temperature=983.188 | | Etotal =835.432 grad(E)=56.444 E(BOND)=230.111 E(ANGL)=355.421 | | E(IMPR)=90.930 E(VDW )=40.071 E(CDIH)=96.456 E(NOE )=22.444 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1616.965 E(kin)=801.937 temperature=1000.132 | | Etotal =815.028 grad(E)=57.381 E(BOND)=184.695 E(ANGL)=368.480 | | E(IMPR)=85.171 E(VDW )=38.895 E(CDIH)=92.472 E(NOE )=45.315 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1652.978 E(kin)=773.942 temperature=965.217 | | Etotal =879.036 grad(E)=58.376 E(BOND)=249.474 E(ANGL)=346.566 | | E(IMPR)=95.794 E(VDW )=35.556 E(CDIH)=98.129 E(NOE )=53.516 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1612.706 E(kin)=817.295 temperature=1019.285 | | Etotal =795.411 grad(E)=57.901 E(BOND)=191.296 E(ANGL)=371.832 | | E(IMPR)=77.197 E(VDW )=37.194 E(CDIH)=89.096 E(NOE )=28.795 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1612.824 E(kin)=833.597 temperature=1039.616 | | Etotal =779.227 grad(E)=56.054 E(BOND)=185.018 E(ANGL)=345.528 | | E(IMPR)=80.936 E(VDW )=38.845 E(CDIH)=69.808 E(NOE )=59.090 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1594.354 E(kin)=778.799 temperature=971.275 | | Etotal =815.555 grad(E)=56.062 E(BOND)=224.496 E(ANGL)=357.461 | | E(IMPR)=86.689 E(VDW )=35.910 E(CDIH)=74.449 E(NOE )=36.551 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1650.639 E(kin)=791.194 temperature=986.734 | | Etotal =859.445 grad(E)=59.443 E(BOND)=214.737 E(ANGL)=381.336 | | E(IMPR)=92.806 E(VDW )=36.413 E(CDIH)=85.181 E(NOE )=48.973 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1578.060 E(kin)=838.871 temperature=1046.194 | | Etotal =739.189 grad(E)=52.859 E(BOND)=204.544 E(ANGL)=324.506 | | E(IMPR)=60.614 E(VDW )=35.053 E(CDIH)=62.264 E(NOE )=52.208 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1606.207 E(kin)=830.926 temperature=1036.285 | | Etotal =775.281 grad(E)=58.619 E(BOND)=199.146 E(ANGL)=374.645 | | E(IMPR)=78.871 E(VDW )=36.300 E(CDIH)=53.822 E(NOE )=32.497 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1545.231 E(kin)=830.586 temperature=1035.861 | | Etotal =714.645 grad(E)=53.508 E(BOND)=177.393 E(ANGL)=339.921 | | E(IMPR)=74.413 E(VDW )=39.441 E(CDIH)=55.681 E(NOE )=27.796 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1572.680 E(kin)=810.842 temperature=1011.237 | | Etotal =761.839 grad(E)=58.013 E(BOND)=224.669 E(ANGL)=320.372 | | E(IMPR)=75.407 E(VDW )=44.122 E(CDIH)=62.270 E(NOE )=34.999 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1548.580 E(kin)=807.753 temperature=1007.384 | | Etotal =740.827 grad(E)=56.512 E(BOND)=197.434 E(ANGL)=350.457 | | E(IMPR)=68.556 E(VDW )=45.063 E(CDIH)=46.323 E(NOE )=32.995 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1552.635 E(kin)=796.537 temperature=993.397 | | Etotal =756.098 grad(E)=57.491 E(BOND)=218.212 E(ANGL)=352.747 | | E(IMPR)=72.689 E(VDW )=48.077 E(CDIH)=50.125 E(NOE )=14.248 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1560.314 E(kin)=783.806 temperature=977.520 | | Etotal =776.508 grad(E)=58.005 E(BOND)=218.668 E(ANGL)=350.363 | | E(IMPR)=91.260 E(VDW )=52.596 E(CDIH)=46.274 E(NOE )=17.348 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1550.026 E(kin)=747.814 temperature=932.632 | | Etotal =802.212 grad(E)=59.122 E(BOND)=216.645 E(ANGL)=343.810 | | E(IMPR)=115.230 E(VDW )=54.216 E(CDIH)=47.014 E(NOE )=25.295 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1536.973 E(kin)=814.101 temperature=1015.302 | | Etotal =722.872 grad(E)=59.250 E(BOND)=213.824 E(ANGL)=330.834 | | E(IMPR)=57.403 E(VDW )=53.587 E(CDIH)=52.108 E(NOE )=15.117 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1522.148 E(kin)=813.465 temperature=1014.508 | | Etotal =708.683 grad(E)=56.257 E(BOND)=185.989 E(ANGL)=319.487 | | E(IMPR)=77.091 E(VDW )=52.555 E(CDIH)=60.659 E(NOE )=12.901 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1498.009 E(kin)=826.569 temperature=1030.851 | | Etotal =671.440 grad(E)=55.845 E(BOND)=189.854 E(ANGL)=310.615 | | E(IMPR)=58.719 E(VDW )=49.761 E(CDIH)=51.352 E(NOE )=11.140 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1509.990 E(kin)=811.120 temperature=1011.584 | | Etotal =698.870 grad(E)=56.178 E(BOND)=204.987 E(ANGL)=319.364 | | E(IMPR)=50.715 E(VDW )=48.063 E(CDIH)=51.472 E(NOE )=24.270 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1510.161 E(kin)=755.215 temperature=941.862 | | Etotal =754.947 grad(E)=58.664 E(BOND)=223.571 E(ANGL)=321.717 | | E(IMPR)=89.543 E(VDW )=53.053 E(CDIH)=40.174 E(NOE )=26.888 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1562.797 E(kin)=768.975 temperature=959.023 | | Etotal =793.823 grad(E)=59.374 E(BOND)=204.774 E(ANGL)=378.800 | | E(IMPR)=75.135 E(VDW )=58.133 E(CDIH)=58.941 E(NOE )=18.039 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1551.645 E(kin)=764.760 temperature=953.766 | | Etotal =786.885 grad(E)=60.896 E(BOND)=235.159 E(ANGL)=367.284 | | E(IMPR)=56.524 E(VDW )=58.822 E(CDIH)=56.562 E(NOE )=12.534 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1565.056 E(kin)=805.895 temperature=1005.067 | | Etotal =759.161 grad(E)=57.939 E(BOND)=203.423 E(ANGL)=344.888 | | E(IMPR)=73.384 E(VDW )=59.148 E(CDIH)=64.253 E(NOE )=14.065 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1619.523 E(kin)=789.050 temperature=984.059 | | Etotal =830.473 grad(E)=60.088 E(BOND)=219.323 E(ANGL)=377.497 | | E(IMPR)=91.586 E(VDW )=58.708 E(CDIH)=64.794 E(NOE )=18.566 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1578.206 E(kin)=788.336 temperature=983.169 | | Etotal =789.870 grad(E)=60.468 E(BOND)=243.688 E(ANGL)=318.050 | | E(IMPR)=90.370 E(VDW )=57.297 E(CDIH)=64.331 E(NOE )=16.134 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1612.227 E(kin)=773.387 temperature=964.525 | | Etotal =838.841 grad(E)=60.654 E(BOND)=267.388 E(ANGL)=346.082 | | E(IMPR)=72.473 E(VDW )=56.525 E(CDIH)=60.397 E(NOE )=35.976 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1625.334 E(kin)=809.412 temperature=1009.454 | | Etotal =815.922 grad(E)=58.687 E(BOND)=237.574 E(ANGL)=332.095 | | E(IMPR)=81.778 E(VDW )=56.631 E(CDIH)=60.748 E(NOE )=47.096 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1606.279 E(kin)=796.818 temperature=993.747 | | Etotal =809.461 grad(E)=61.093 E(BOND)=231.418 E(ANGL)=362.743 | | E(IMPR)=79.465 E(VDW )=60.941 E(CDIH)=49.240 E(NOE )=25.655 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1575.623 E(kin)=780.548 temperature=973.456 | | Etotal =795.075 grad(E)=61.427 E(BOND)=218.733 E(ANGL)=377.525 | | E(IMPR)=68.737 E(VDW )=57.406 E(CDIH)=47.423 E(NOE )=25.252 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1564.209 E(kin)=805.074 temperature=1004.043 | | Etotal =759.135 grad(E)=61.908 E(BOND)=247.746 E(ANGL)=313.907 | | E(IMPR)=66.408 E(VDW )=56.306 E(CDIH)=57.221 E(NOE )=17.546 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1536.831 E(kin)=815.625 temperature=1017.202 | | Etotal =721.206 grad(E)=58.682 E(BOND)=227.100 E(ANGL)=295.331 | | E(IMPR)=82.931 E(VDW )=52.094 E(CDIH)=45.773 E(NOE )=17.978 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1531.353 E(kin)=846.388 temperature=1055.568 | | Etotal =684.965 grad(E)=55.630 E(BOND)=182.314 E(ANGL)=321.559 | | E(IMPR)=75.024 E(VDW )=49.656 E(CDIH)=33.840 E(NOE )=22.573 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1569.651 E(kin)=796.066 temperature=992.809 | | Etotal =773.585 grad(E)=62.504 E(BOND)=223.304 E(ANGL)=342.011 | | E(IMPR)=95.869 E(VDW )=47.247 E(CDIH)=40.718 E(NOE )=24.437 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1566.405 E(kin)=826.051 temperature=1030.205 | | Etotal =740.354 grad(E)=58.562 E(BOND)=219.819 E(ANGL)=321.779 | | E(IMPR)=74.199 E(VDW )=42.615 E(CDIH)=55.077 E(NOE )=26.865 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1603.667 E(kin)=800.569 temperature=998.426 | | Etotal =803.098 grad(E)=62.548 E(BOND)=234.835 E(ANGL)=354.195 | | E(IMPR)=75.676 E(VDW )=43.674 E(CDIH)=60.942 E(NOE )=33.775 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1561.513 E(kin)=791.381 temperature=986.966 | | Etotal =770.132 grad(E)=62.048 E(BOND)=215.580 E(ANGL)=364.301 | | E(IMPR)=76.853 E(VDW )=39.315 E(CDIH)=65.495 E(NOE )=8.588 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1538.003 E(kin)=837.783 temperature=1044.836 | | Etotal =700.220 grad(E)=58.822 E(BOND)=192.561 E(ANGL)=305.556 | | E(IMPR)=91.204 E(VDW )=34.667 E(CDIH)=54.787 E(NOE )=21.445 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1557.700 E(kin)=815.506 temperature=1017.054 | | Etotal =742.194 grad(E)=59.968 E(BOND)=224.517 E(ANGL)=307.305 | | E(IMPR)=106.269 E(VDW )=31.198 E(CDIH)=50.684 E(NOE )=22.221 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1574.739 E(kin)=794.132 temperature=990.398 | | Etotal =780.606 grad(E)=61.795 E(BOND)=224.075 E(ANGL)=358.714 | | E(IMPR)=98.806 E(VDW )=30.876 E(CDIH)=54.511 E(NOE )=13.625 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1602.514 E(kin)=804.091 temperature=1002.817 | | Etotal =798.423 grad(E)=62.461 E(BOND)=227.107 E(ANGL)=352.639 | | E(IMPR)=90.152 E(VDW )=31.499 E(CDIH)=65.757 E(NOE )=31.269 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1577.741 E(kin)=794.775 temperature=991.200 | | Etotal =782.965 grad(E)=63.413 E(BOND)=244.533 E(ANGL)=331.031 | | E(IMPR)=77.477 E(VDW )=27.714 E(CDIH)=70.725 E(NOE )=31.486 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1560.448 E(kin)=793.782 temperature=989.961 | | Etotal =766.666 grad(E)=60.421 E(BOND)=221.458 E(ANGL)=335.969 | | E(IMPR)=83.631 E(VDW )=24.674 E(CDIH)=73.259 E(NOE )=27.676 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1554.403 E(kin)=794.877 temperature=991.326 | | Etotal =759.526 grad(E)=61.314 E(BOND)=247.632 E(ANGL)=311.457 | | E(IMPR)=83.028 E(VDW )=24.636 E(CDIH)=79.507 E(NOE )=13.267 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1580.737 E(kin)=798.331 temperature=995.635 | | Etotal =782.405 grad(E)=63.140 E(BOND)=229.764 E(ANGL)=335.946 | | E(IMPR)=85.000 E(VDW )=23.318 E(CDIH)=89.021 E(NOE )=19.355 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1550.737 E(kin)=814.633 temperature=1015.965 | | Etotal =736.104 grad(E)=61.850 E(BOND)=226.119 E(ANGL)=320.372 | | E(IMPR)=69.185 E(VDW )=21.915 E(CDIH)=73.438 E(NOE )=25.074 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1561.112 E(kin)=773.077 temperature=964.139 | | Etotal =788.035 grad(E)=64.532 E(BOND)=259.502 E(ANGL)=337.736 | | E(IMPR)=68.505 E(VDW )=21.921 E(CDIH)=78.476 E(NOE )=21.895 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1593.361 E(kin)=803.646 temperature=1002.262 | | Etotal =789.715 grad(E)=65.161 E(BOND)=240.480 E(ANGL)=316.568 | | E(IMPR)=97.803 E(VDW )=22.806 E(CDIH)=83.273 E(NOE )=28.786 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1538.563 E(kin)=819.414 temperature=1021.928 | | Etotal =719.149 grad(E)=59.772 E(BOND)=215.023 E(ANGL)=304.232 | | E(IMPR)=78.611 E(VDW )=22.500 E(CDIH)=84.024 E(NOE )=14.759 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1538.965 E(kin)=829.091 temperature=1033.996 | | Etotal =709.874 grad(E)=60.648 E(BOND)=238.329 E(ANGL)=303.723 | | E(IMPR)=71.963 E(VDW )=22.349 E(CDIH)=58.949 E(NOE )=14.562 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1526.871 E(kin)=794.809 temperature=991.241 | | Etotal =732.062 grad(E)=63.474 E(BOND)=219.153 E(ANGL)=364.972 | | E(IMPR)=54.720 E(VDW )=18.394 E(CDIH)=61.258 E(NOE )=13.565 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1557.821 E(kin)=831.157 temperature=1036.573 | | Etotal =726.664 grad(E)=62.305 E(BOND)=231.579 E(ANGL)=329.671 | | E(IMPR)=73.174 E(VDW )=18.512 E(CDIH)=61.076 E(NOE )=12.652 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1541.786 E(kin)=785.495 temperature=979.626 | | Etotal =756.292 grad(E)=64.880 E(BOND)=272.743 E(ANGL)=323.217 | | E(IMPR)=55.856 E(VDW )=19.088 E(CDIH)=63.379 E(NOE )=22.009 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1526.545 E(kin)=858.804 temperature=1071.053 | | Etotal =667.741 grad(E)=62.020 E(BOND)=241.117 E(ANGL)=273.503 | | E(IMPR)=67.225 E(VDW )=19.062 E(CDIH)=43.364 E(NOE )=23.469 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1518.795 E(kin)=804.251 temperature=1003.017 | | Etotal =714.544 grad(E)=60.715 E(BOND)=216.315 E(ANGL)=321.022 | | E(IMPR)=86.231 E(VDW )=17.731 E(CDIH)=46.029 E(NOE )=27.217 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1558.416 E(kin)=787.484 temperature=982.107 | | Etotal =770.932 grad(E)=62.390 E(BOND)=236.813 E(ANGL)=366.783 | | E(IMPR)=82.004 E(VDW )=19.507 E(CDIH)=38.242 E(NOE )=27.583 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1558.201 E(kin)=783.166 temperature=976.721 | | Etotal =775.035 grad(E)=66.077 E(BOND)=249.810 E(ANGL)=344.637 | | E(IMPR)=101.278 E(VDW )=20.479 E(CDIH)=41.334 E(NOE )=17.498 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1576.538 E(kin)=819.479 temperature=1022.009 | | Etotal =757.059 grad(E)=61.298 E(BOND)=223.618 E(ANGL)=354.619 | | E(IMPR)=88.528 E(VDW )=23.384 E(CDIH)=49.183 E(NOE )=17.728 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1579.144 E(kin)=794.491 temperature=990.845 | | Etotal =784.653 grad(E)=63.729 E(BOND)=243.124 E(ANGL)=378.609 | | E(IMPR)=82.895 E(VDW )=23.483 E(CDIH)=39.644 E(NOE )=16.898 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1572.018 E(kin)=827.984 temperature=1032.616 | | Etotal =744.034 grad(E)=60.291 E(BOND)=226.656 E(ANGL)=343.247 | | E(IMPR)=75.441 E(VDW )=23.231 E(CDIH)=42.106 E(NOE )=33.352 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1550.987 E(kin)=774.697 temperature=966.159 | | Etotal =776.290 grad(E)=64.740 E(BOND)=261.381 E(ANGL)=353.058 | | E(IMPR)=86.879 E(VDW )=23.091 E(CDIH)=36.502 E(NOE )=15.379 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1550.911 E(kin)=815.697 temperature=1017.292 | | Etotal =735.214 grad(E)=60.605 E(BOND)=231.273 E(ANGL)=356.864 | | E(IMPR)=69.401 E(VDW )=20.668 E(CDIH)=36.748 E(NOE )=20.260 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1528.963 E(kin)=835.534 temperature=1042.031 | | Etotal =693.430 grad(E)=61.759 E(BOND)=214.091 E(ANGL)=319.139 | | E(IMPR)=74.065 E(VDW )=17.925 E(CDIH)=29.840 E(NOE )=38.370 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1528.184 E(kin)=800.602 temperature=998.466 | | Etotal =727.582 grad(E)=63.686 E(BOND)=249.504 E(ANGL)=320.789 | | E(IMPR)=62.401 E(VDW )=18.174 E(CDIH)=30.925 E(NOE )=45.789 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1516.115 E(kin)=803.216 temperature=1001.727 | | Etotal =712.898 grad(E)=65.557 E(BOND)=243.203 E(ANGL)=316.905 | | E(IMPR)=69.450 E(VDW )=18.474 E(CDIH)=26.669 E(NOE )=38.197 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1538.417 E(kin)=818.999 temperature=1021.410 | | Etotal =719.418 grad(E)=61.459 E(BOND)=246.617 E(ANGL)=305.806 | | E(IMPR)=56.008 E(VDW )=16.753 E(CDIH)=44.016 E(NOE )=50.218 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1555.502 E(kin)=782.169 temperature=975.478 | | Etotal =773.333 grad(E)=65.643 E(BOND)=260.160 E(ANGL)=322.399 | | E(IMPR)=93.219 E(VDW )=16.190 E(CDIH)=51.631 E(NOE )=29.734 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1574.674 E(kin)=785.468 temperature=979.592 | | Etotal =789.206 grad(E)=65.493 E(BOND)=262.876 E(ANGL)=369.122 | | E(IMPR)=58.443 E(VDW )=16.858 E(CDIH)=41.465 E(NOE )=40.442 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1520.615 E(kin)=767.915 temperature=957.701 | | Etotal =752.700 grad(E)=63.762 E(BOND)=252.308 E(ANGL)=343.388 | | E(IMPR)=64.289 E(VDW )=17.894 E(CDIH)=36.771 E(NOE )=38.050 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1509.273 E(kin)=783.419 temperature=977.037 | | Etotal =725.854 grad(E)=63.115 E(BOND)=246.013 E(ANGL)=314.844 | | E(IMPR)=64.811 E(VDW )=19.120 E(CDIH)=43.464 E(NOE )=37.603 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1527.827 E(kin)=796.806 temperature=993.732 | | Etotal =731.021 grad(E)=62.162 E(BOND)=247.012 E(ANGL)=339.945 | | E(IMPR)=59.488 E(VDW )=21.670 E(CDIH)=32.950 E(NOE )=29.955 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1542.860 E(kin)=817.019 temperature=1018.941 | | Etotal =725.841 grad(E)=61.889 E(BOND)=235.664 E(ANGL)=311.344 | | E(IMPR)=73.008 E(VDW )=23.648 E(CDIH)=38.174 E(NOE )=44.001 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1519.442 E(kin)=786.366 temperature=980.712 | | Etotal =733.077 grad(E)=64.593 E(BOND)=250.218 E(ANGL)=311.839 | | E(IMPR)=71.785 E(VDW )=23.604 E(CDIH)=51.473 E(NOE )=24.159 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1525.961 E(kin)=821.536 temperature=1024.574 | | Etotal =704.425 grad(E)=61.171 E(BOND)=238.505 E(ANGL)=300.404 | | E(IMPR)=84.228 E(VDW )=25.034 E(CDIH)=46.069 E(NOE )=10.187 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1521.432 E(kin)=757.356 temperature=944.532 | | Etotal =764.076 grad(E)=62.740 E(BOND)=236.938 E(ANGL)=341.793 | | E(IMPR)=76.381 E(VDW )=25.277 E(CDIH)=60.978 E(NOE )=22.709 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1548.011 E(kin)=832.287 temperature=1037.982 | | Etotal =715.725 grad(E)=60.993 E(BOND)=214.253 E(ANGL)=325.253 | | E(IMPR)=55.835 E(VDW )=23.555 E(CDIH)=71.423 E(NOE )=25.406 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1537.712 E(kin)=754.175 temperature=940.565 | | Etotal =783.537 grad(E)=64.724 E(BOND)=271.369 E(ANGL)=339.711 | | E(IMPR)=76.750 E(VDW )=22.143 E(CDIH)=49.485 E(NOE )=24.079 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1510.352 E(kin)=788.001 temperature=982.751 | | Etotal =722.351 grad(E)=62.118 E(BOND)=248.146 E(ANGL)=318.072 | | E(IMPR)=73.719 E(VDW )=20.682 E(CDIH)=33.984 E(NOE )=27.747 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1479.566 E(kin)=824.202 temperature=1027.899 | | Etotal =655.364 grad(E)=62.761 E(BOND)=244.384 E(ANGL)=265.569 | | E(IMPR)=64.791 E(VDW )=19.275 E(CDIH)=43.221 E(NOE )=18.125 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1503.252 E(kin)=794.389 temperature=990.718 | | Etotal =708.864 grad(E)=64.455 E(BOND)=247.668 E(ANGL)=301.065 | | E(IMPR)=60.849 E(VDW )=17.092 E(CDIH)=52.457 E(NOE )=29.732 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1489.157 E(kin)=778.019 temperature=970.302 | | Etotal =711.138 grad(E)=64.883 E(BOND)=264.458 E(ANGL)=320.764 | | E(IMPR)=56.750 E(VDW )=15.612 E(CDIH)=38.579 E(NOE )=14.975 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1501.435 E(kin)=829.811 temperature=1034.894 | | Etotal =671.624 grad(E)=60.561 E(BOND)=210.804 E(ANGL)=299.193 | | E(IMPR)=76.646 E(VDW )=16.511 E(CDIH)=43.938 E(NOE )=24.531 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1518.840 E(kin)=789.981 temperature=985.220 | | Etotal =728.860 grad(E)=63.564 E(BOND)=249.555 E(ANGL)=312.645 | | E(IMPR)=79.384 E(VDW )=17.645 E(CDIH)=39.908 E(NOE )=29.723 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1515.388 E(kin)=789.303 temperature=984.375 | | Etotal =726.084 grad(E)=63.373 E(BOND)=242.966 E(ANGL)=326.154 | | E(IMPR)=82.701 E(VDW )=18.155 E(CDIH)=34.892 E(NOE )=21.217 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1523.891 E(kin)=798.274 temperature=995.564 | | Etotal =725.617 grad(E)=64.073 E(BOND)=242.564 E(ANGL)=327.630 | | E(IMPR)=80.114 E(VDW )=16.950 E(CDIH)=38.593 E(NOE )=19.766 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1515.788 E(kin)=786.177 temperature=980.477 | | Etotal =729.611 grad(E)=63.693 E(BOND)=231.122 E(ANGL)=340.120 | | E(IMPR)=77.182 E(VDW )=14.752 E(CDIH)=37.035 E(NOE )=29.399 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1534.380 E(kin)=807.573 temperature=1007.160 | | Etotal =726.808 grad(E)=63.854 E(BOND)=262.135 E(ANGL)=305.036 | | E(IMPR)=87.294 E(VDW )=16.045 E(CDIH)=39.604 E(NOE )=16.694 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1515.353 E(kin)=776.548 temperature=968.468 | | Etotal =738.805 grad(E)=62.477 E(BOND)=235.761 E(ANGL)=333.521 | | E(IMPR)=84.906 E(VDW )=15.612 E(CDIH)=32.180 E(NOE )=36.826 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1525.713 E(kin)=843.075 temperature=1051.437 | | Etotal =682.638 grad(E)=55.849 E(BOND)=197.408 E(ANGL)=317.099 | | E(IMPR)=80.028 E(VDW )=15.969 E(CDIH)=33.875 E(NOE )=38.258 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1523.033 E(kin)=771.327 temperature=961.957 | | Etotal =751.706 grad(E)=63.944 E(BOND)=282.561 E(ANGL)=320.340 | | E(IMPR)=70.149 E(VDW )=14.532 E(CDIH)=37.322 E(NOE )=26.801 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1529.219 E(kin)=796.750 temperature=993.663 | | Etotal =732.469 grad(E)=64.078 E(BOND)=236.908 E(ANGL)=326.446 | | E(IMPR)=85.888 E(VDW )=14.663 E(CDIH)=36.671 E(NOE )=31.894 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1506.192 E(kin)=827.625 temperature=1032.168 | | Etotal =678.567 grad(E)=61.755 E(BOND)=218.651 E(ANGL)=326.185 | | E(IMPR)=75.528 E(VDW )=14.119 E(CDIH)=30.303 E(NOE )=13.781 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1512.275 E(kin)=809.318 temperature=1009.337 | | Etotal =702.957 grad(E)=57.953 E(BOND)=212.232 E(ANGL)=335.521 | | E(IMPR)=97.884 E(VDW )=13.414 E(CDIH)=26.785 E(NOE )=17.121 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1547.982 E(kin)=801.395 temperature=999.456 | | Etotal =746.586 grad(E)=64.328 E(BOND)=248.270 E(ANGL)=332.560 | | E(IMPR)=95.134 E(VDW )=12.602 E(CDIH)=30.811 E(NOE )=27.209 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1539.767 E(kin)=822.404 temperature=1025.657 | | Etotal =717.362 grad(E)=63.476 E(BOND)=233.428 E(ANGL)=336.063 | | E(IMPR)=66.267 E(VDW )=13.993 E(CDIH)=39.134 E(NOE )=28.478 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1539.187 E(kin)=797.473 temperature=994.565 | | Etotal =741.713 grad(E)=64.771 E(BOND)=250.408 E(ANGL)=327.745 | | E(IMPR)=79.161 E(VDW )=15.014 E(CDIH)=43.743 E(NOE )=25.642 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1558.685 E(kin)=788.369 temperature=983.210 | | Etotal =770.316 grad(E)=65.088 E(BOND)=258.600 E(ANGL)=369.493 | | E(IMPR)=67.534 E(VDW )=14.530 E(CDIH)=41.940 E(NOE )=18.218 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1564.956 E(kin)=819.605 temperature=1022.166 | | Etotal =745.351 grad(E)=64.523 E(BOND)=237.862 E(ANGL)=342.907 | | E(IMPR)=67.926 E(VDW )=14.883 E(CDIH)=51.419 E(NOE )=30.354 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1544.740 E(kin)=817.696 temperature=1019.785 | | Etotal =727.043 grad(E)=63.847 E(BOND)=229.911 E(ANGL)=329.596 | | E(IMPR)=74.949 E(VDW )=14.773 E(CDIH)=54.704 E(NOE )=23.110 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1538.431 E(kin)=788.843 temperature=983.801 | | Etotal =749.589 grad(E)=64.264 E(BOND)=248.783 E(ANGL)=341.694 | | E(IMPR)=72.013 E(VDW )=16.985 E(CDIH)=53.764 E(NOE )=16.351 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1566.294 E(kin)=756.939 temperature=944.012 | | Etotal =809.355 grad(E)=67.621 E(BOND)=277.945 E(ANGL)=351.403 | | E(IMPR)=80.221 E(VDW )=16.083 E(CDIH)=46.807 E(NOE )=36.896 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1581.382 E(kin)=821.292 temperature=1024.270 | | Etotal =760.091 grad(E)=62.768 E(BOND)=216.348 E(ANGL)=363.648 | | E(IMPR)=80.653 E(VDW )=14.697 E(CDIH)=52.951 E(NOE )=31.794 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1560.775 E(kin)=771.563 temperature=962.251 | | Etotal =789.211 grad(E)=63.853 E(BOND)=249.851 E(ANGL)=367.082 | | E(IMPR)=74.373 E(VDW )=13.720 E(CDIH)=59.787 E(NOE )=24.398 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1583.441 E(kin)=816.573 temperature=1018.385 | | Etotal =766.868 grad(E)=64.901 E(BOND)=237.421 E(ANGL)=349.647 | | E(IMPR)=78.689 E(VDW )=15.008 E(CDIH)=63.461 E(NOE )=22.642 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1596.704 E(kin)=782.591 temperature=976.004 | | Etotal =814.113 grad(E)=64.752 E(BOND)=251.694 E(ANGL)=389.729 | | E(IMPR)=77.306 E(VDW )=15.665 E(CDIH)=62.873 E(NOE )=16.846 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1577.031 E(kin)=824.193 temperature=1027.888 | | Etotal =752.838 grad(E)=62.780 E(BOND)=250.352 E(ANGL)=323.204 | | E(IMPR)=82.842 E(VDW )=14.595 E(CDIH)=56.687 E(NOE )=25.158 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1586.388 E(kin)=773.910 temperature=965.178 | | Etotal =812.478 grad(E)=65.714 E(BOND)=256.234 E(ANGL)=381.900 | | E(IMPR)=86.284 E(VDW )=14.350 E(CDIH)=51.470 E(NOE )=22.240 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1543.815 E(kin)=839.548 temperature=1047.037 | | Etotal =704.267 grad(E)=61.402 E(BOND)=208.275 E(ANGL)=321.126 | | E(IMPR)=81.061 E(VDW )=14.517 E(CDIH)=54.942 E(NOE )=24.345 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1545.495 E(kin)=833.301 temperature=1039.246 | | Etotal =712.194 grad(E)=62.177 E(BOND)=224.352 E(ANGL)=315.384 | | E(IMPR)=86.470 E(VDW )=14.892 E(CDIH)=43.372 E(NOE )=27.724 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1566.453 E(kin)=823.000 temperature=1026.400 | | Etotal =743.453 grad(E)=62.961 E(BOND)=241.081 E(ANGL)=345.218 | | E(IMPR)=78.691 E(VDW )=15.598 E(CDIH)=34.193 E(NOE )=28.672 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1565.653 E(kin)=815.216 temperature=1016.693 | | Etotal =750.436 grad(E)=62.354 E(BOND)=223.883 E(ANGL)=351.068 | | E(IMPR)=98.830 E(VDW )=14.188 E(CDIH)=33.890 E(NOE )=28.577 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1567.898 E(kin)=811.900 temperature=1012.557 | | Etotal =755.998 grad(E)=64.705 E(BOND)=252.109 E(ANGL)=346.998 | | E(IMPR)=77.837 E(VDW )=17.545 E(CDIH)=29.120 E(NOE )=32.389 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1557.267 E(kin)=795.651 temperature=992.292 | | Etotal =761.616 grad(E)=63.939 E(BOND)=255.211 E(ANGL)=339.565 | | E(IMPR)=77.073 E(VDW )=19.864 E(CDIH)=38.011 E(NOE )=31.891 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1595.752 E(kin)=814.192 temperature=1015.415 | | Etotal =781.560 grad(E)=62.431 E(BOND)=263.828 E(ANGL)=344.919 | | E(IMPR)=73.255 E(VDW )=24.505 E(CDIH)=41.488 E(NOE )=33.565 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1606.726 E(kin)=825.968 temperature=1030.102 | | Etotal =780.758 grad(E)=60.773 E(BOND)=245.470 E(ANGL)=354.077 | | E(IMPR)=75.987 E(VDW )=31.234 E(CDIH)=40.336 E(NOE )=33.654 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1626.762 E(kin)=809.775 temperature=1009.907 | | Etotal =816.986 grad(E)=65.107 E(BOND)=289.589 E(ANGL)=352.367 | | E(IMPR)=90.750 E(VDW )=31.943 E(CDIH)=30.047 E(NOE )=22.290 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1603.746 E(kin)=773.774 temperature=965.008 | | Etotal =829.972 grad(E)=66.201 E(BOND)=275.534 E(ANGL)=386.842 | | E(IMPR)=81.983 E(VDW )=33.042 E(CDIH)=29.806 E(NOE )=22.765 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1604.209 E(kin)=834.801 temperature=1041.117 | | Etotal =769.409 grad(E)=63.462 E(BOND)=241.296 E(ANGL)=362.679 | | E(IMPR)=73.526 E(VDW )=34.482 E(CDIH)=31.106 E(NOE )=26.320 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1599.988 E(kin)=809.920 temperature=1010.088 | | Etotal =790.068 grad(E)=65.509 E(BOND)=255.564 E(ANGL)=371.127 | | E(IMPR)=87.171 E(VDW )=29.595 E(CDIH)=28.369 E(NOE )=18.243 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1584.004 E(kin)=806.332 temperature=1005.613 | | Etotal =777.672 grad(E)=63.304 E(BOND)=242.809 E(ANGL)=359.380 | | E(IMPR)=81.855 E(VDW )=24.408 E(CDIH)=38.586 E(NOE )=30.634 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1596.360 E(kin)=813.924 temperature=1015.081 | | Etotal =782.435 grad(E)=61.829 E(BOND)=225.674 E(ANGL)=383.096 | | E(IMPR)=99.257 E(VDW )=25.207 E(CDIH)=29.477 E(NOE )=19.723 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1630.490 E(kin)=756.129 temperature=943.003 | | Etotal =874.361 grad(E)=69.976 E(BOND)=287.950 E(ANGL)=402.820 | | E(IMPR)=97.784 E(VDW )=25.596 E(CDIH)=30.995 E(NOE )=29.216 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1646.369 E(kin)=835.839 temperature=1042.412 | | Etotal =810.530 grad(E)=63.435 E(BOND)=257.486 E(ANGL)=372.304 | | E(IMPR)=84.783 E(VDW )=26.406 E(CDIH)=34.266 E(NOE )=35.285 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1637.757 E(kin)=775.712 temperature=967.425 | | Etotal =862.045 grad(E)=68.286 E(BOND)=274.811 E(ANGL)=414.896 | | E(IMPR)=91.581 E(VDW )=25.019 E(CDIH)=35.304 E(NOE )=20.434 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1617.267 E(kin)=837.038 temperature=1043.907 | | Etotal =780.229 grad(E)=63.458 E(BOND)=262.515 E(ANGL)=329.205 | | E(IMPR)=102.401 E(VDW )=27.306 E(CDIH)=34.914 E(NOE )=23.887 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1608.308 E(kin)=823.976 temperature=1027.617 | | Etotal =784.332 grad(E)=62.670 E(BOND)=264.763 E(ANGL)=336.678 | | E(IMPR)=82.427 E(VDW )=25.185 E(CDIH)=50.475 E(NOE )=24.803 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1626.587 E(kin)=809.298 temperature=1009.312 | | Etotal =817.288 grad(E)=65.385 E(BOND)=270.003 E(ANGL)=347.082 | | E(IMPR)=87.275 E(VDW )=26.167 E(CDIH)=56.247 E(NOE )=30.513 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1588.656 E(kin)=785.401 temperature=979.509 | | Etotal =803.255 grad(E)=66.432 E(BOND)=294.783 E(ANGL)=344.474 | | E(IMPR)=67.922 E(VDW )=29.997 E(CDIH)=44.533 E(NOE )=21.546 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1627.000 E(kin)=792.113 temperature=987.880 | | Etotal =834.887 grad(E)=66.412 E(BOND)=285.916 E(ANGL)=363.198 | | E(IMPR)=81.456 E(VDW )=31.810 E(CDIH)=50.453 E(NOE )=22.053 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1640.825 E(kin)=780.109 temperature=972.909 | | Etotal =860.716 grad(E)=66.024 E(BOND)=288.643 E(ANGL)=390.062 | | E(IMPR)=84.590 E(VDW )=30.466 E(CDIH)=53.690 E(NOE )=13.265 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1616.833 E(kin)=781.612 temperature=974.783 | | Etotal =835.221 grad(E)=66.399 E(BOND)=265.954 E(ANGL)=394.404 | | E(IMPR)=66.546 E(VDW )=28.835 E(CDIH)=51.827 E(NOE )=27.654 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1616.992 E(kin)=812.178 temperature=1012.903 | | Etotal =804.814 grad(E)=62.899 E(BOND)=228.249 E(ANGL)=402.508 | | E(IMPR)=60.550 E(VDW )=30.035 E(CDIH)=44.377 E(NOE )=39.095 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1630.898 E(kin)=809.304 temperature=1009.320 | | Etotal =821.593 grad(E)=66.103 E(BOND)=259.100 E(ANGL)=375.737 | | E(IMPR)=76.873 E(VDW )=28.236 E(CDIH)=60.096 E(NOE )=21.551 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1611.342 E(kin)=779.001 temperature=971.526 | | Etotal =832.342 grad(E)=66.405 E(BOND)=260.877 E(ANGL)=401.363 | | E(IMPR)=62.725 E(VDW )=28.809 E(CDIH)=48.953 E(NOE )=29.615 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1613.269 E(kin)=779.123 temperature=971.679 | | Etotal =834.146 grad(E)=65.435 E(BOND)=269.168 E(ANGL)=373.672 | | E(IMPR)=85.696 E(VDW )=28.049 E(CDIH)=54.847 E(NOE )=22.715 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1627.110 E(kin)=801.012 temperature=998.978 | | Etotal =826.097 grad(E)=68.256 E(BOND)=250.807 E(ANGL)=400.716 | | E(IMPR)=66.511 E(VDW )=26.748 E(CDIH)=51.315 E(NOE )=30.000 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1631.070 E(kin)=817.538 temperature=1019.589 | | Etotal =813.532 grad(E)=63.883 E(BOND)=238.543 E(ANGL)=380.671 | | E(IMPR)=90.742 E(VDW )=27.859 E(CDIH)=52.387 E(NOE )=23.329 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1594.426 E(kin)=757.650 temperature=944.900 | | Etotal =836.776 grad(E)=68.237 E(BOND)=282.053 E(ANGL)=381.171 | | E(IMPR)=78.755 E(VDW )=28.941 E(CDIH)=51.660 E(NOE )=14.197 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1619.122 E(kin)=753.855 temperature=940.167 | | Etotal =865.267 grad(E)=68.394 E(BOND)=304.618 E(ANGL)=361.886 | | E(IMPR)=84.072 E(VDW )=30.132 E(CDIH)=55.556 E(NOE )=29.002 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1623.971 E(kin)=832.094 temperature=1037.741 | | Etotal =791.877 grad(E)=65.861 E(BOND)=258.176 E(ANGL)=366.513 | | E(IMPR)=58.721 E(VDW )=30.963 E(CDIH)=56.986 E(NOE )=20.518 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1620.332 E(kin)=822.099 temperature=1025.277 | | Etotal =798.233 grad(E)=64.440 E(BOND)=258.886 E(ANGL)=361.397 | | E(IMPR)=66.269 E(VDW )=28.828 E(CDIH)=63.384 E(NOE )=19.469 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1646.425 E(kin)=763.326 temperature=951.979 | | Etotal =883.099 grad(E)=69.538 E(BOND)=304.878 E(ANGL)=372.188 | | E(IMPR)=84.916 E(VDW )=27.311 E(CDIH)=60.255 E(NOE )=33.551 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1616.713 E(kin)=767.084 temperature=956.664 | | Etotal =849.629 grad(E)=66.932 E(BOND)=292.145 E(ANGL)=381.773 | | E(IMPR)=65.328 E(VDW )=27.654 E(CDIH)=63.054 E(NOE )=19.675 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1630.226 E(kin)=794.696 temperature=991.101 | | Etotal =835.530 grad(E)=66.054 E(BOND)=257.643 E(ANGL)=379.310 | | E(IMPR)=76.872 E(VDW )=28.708 E(CDIH)=72.015 E(NOE )=20.983 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1643.512 E(kin)=808.445 temperature=1008.248 | | Etotal =835.067 grad(E)=66.383 E(BOND)=243.011 E(ANGL)=399.733 | | E(IMPR)=87.228 E(VDW )=26.972 E(CDIH)=54.271 E(NOE )=23.853 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1653.679 E(kin)=812.921 temperature=1013.830 | | Etotal =840.757 grad(E)=66.466 E(BOND)=295.513 E(ANGL)=363.997 | | E(IMPR)=64.626 E(VDW )=26.498 E(CDIH)=56.663 E(NOE )=33.461 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1638.761 E(kin)=826.367 temperature=1030.599 | | Etotal =812.394 grad(E)=63.347 E(BOND)=239.630 E(ANGL)=385.728 | | E(IMPR)=83.258 E(VDW )=25.580 E(CDIH)=51.463 E(NOE )=26.736 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1626.795 E(kin)=816.614 temperature=1018.436 | | Etotal =810.180 grad(E)=68.033 E(BOND)=258.515 E(ANGL)=371.699 | | E(IMPR)=71.153 E(VDW )=22.932 E(CDIH)=60.546 E(NOE )=25.336 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1611.924 E(kin)=779.520 temperature=972.174 | | Etotal =832.404 grad(E)=70.291 E(BOND)=250.435 E(ANGL)=402.936 | | E(IMPR)=68.800 E(VDW )=21.292 E(CDIH)=59.787 E(NOE )=29.152 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1579.035 E(kin)=796.922 temperature=993.877 | | Etotal =782.113 grad(E)=66.907 E(BOND)=256.042 E(ANGL)=339.186 | | E(IMPR)=85.978 E(VDW )=20.597 E(CDIH)=54.270 E(NOE )=26.039 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1581.975 E(kin)=794.459 temperature=990.806 | | Etotal =787.515 grad(E)=66.081 E(BOND)=273.095 E(ANGL)=350.365 | | E(IMPR)=59.666 E(VDW )=20.225 E(CDIH)=58.730 E(NOE )=25.434 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1614.685 E(kin)=814.294 temperature=1015.543 | | Etotal =800.391 grad(E)=67.417 E(BOND)=266.192 E(ANGL)=332.262 | | E(IMPR)=87.489 E(VDW )=22.161 E(CDIH)=64.137 E(NOE )=28.150 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1587.782 E(kin)=787.272 temperature=981.843 | | Etotal =800.509 grad(E)=63.819 E(BOND)=247.493 E(ANGL)=372.213 | | E(IMPR)=78.420 E(VDW )=22.717 E(CDIH)=57.813 E(NOE )=21.853 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1609.131 E(kin)=831.252 temperature=1036.691 | | Etotal =777.879 grad(E)=64.599 E(BOND)=243.538 E(ANGL)=350.219 | | E(IMPR)=84.193 E(VDW )=23.353 E(CDIH)=40.683 E(NOE )=35.894 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1597.175 E(kin)=819.489 temperature=1022.022 | | Etotal =777.686 grad(E)=63.250 E(BOND)=263.638 E(ANGL)=332.550 | | E(IMPR)=88.896 E(VDW )=21.590 E(CDIH)=43.078 E(NOE )=27.934 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1605.380 E(kin)=795.811 temperature=992.491 | | Etotal =809.569 grad(E)=64.524 E(BOND)=263.537 E(ANGL)=353.971 | | E(IMPR)=90.773 E(VDW )=22.347 E(CDIH)=48.330 E(NOE )=30.610 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1612.257 E(kin)=819.817 temperature=1022.430 | | Etotal =792.440 grad(E)=62.025 E(BOND)=224.496 E(ANGL)=370.251 | | E(IMPR)=99.765 E(VDW )=22.624 E(CDIH)=53.256 E(NOE )=22.049 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1594.160 E(kin)=797.741 temperature=994.899 | | Etotal =796.419 grad(E)=64.634 E(BOND)=272.227 E(ANGL)=352.543 | | E(IMPR)=74.632 E(VDW )=21.717 E(CDIH)=45.485 E(NOE )=29.814 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1621.219 E(kin)=812.537 temperature=1013.351 | | Etotal =808.682 grad(E)=66.716 E(BOND)=268.374 E(ANGL)=370.396 | | E(IMPR)=95.536 E(VDW )=20.710 E(CDIH)=37.578 E(NOE )=16.088 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1569.440 E(kin)=822.897 temperature=1026.272 | | Etotal =746.543 grad(E)=63.154 E(BOND)=262.306 E(ANGL)=330.343 | | E(IMPR)=78.096 E(VDW )=19.445 E(CDIH)=32.826 E(NOE )=23.527 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1589.976 E(kin)=782.472 temperature=975.856 | | Etotal =807.504 grad(E)=63.378 E(BOND)=237.726 E(ANGL)=381.154 | | E(IMPR)=93.407 E(VDW )=18.820 E(CDIH)=38.297 E(NOE )=38.099 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1590.900 E(kin)=801.439 temperature=999.511 | | Etotal =789.460 grad(E)=64.607 E(BOND)=246.130 E(ANGL)=365.614 | | E(IMPR)=95.353 E(VDW )=19.532 E(CDIH)=31.578 E(NOE )=31.254 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1613.539 E(kin)=768.258 temperature=958.129 | | Etotal =845.281 grad(E)=66.465 E(BOND)=267.679 E(ANGL)=402.754 | | E(IMPR)=91.359 E(VDW )=18.490 E(CDIH)=47.218 E(NOE )=17.782 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1592.436 E(kin)=813.852 temperature=1014.992 | | Etotal =778.584 grad(E)=63.582 E(BOND)=239.569 E(ANGL)=387.354 | | E(IMPR)=66.106 E(VDW )=18.497 E(CDIH)=43.439 E(NOE )=23.618 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1588.036 E(kin)=755.340 temperature=942.019 | | Etotal =832.695 grad(E)=67.616 E(BOND)=274.519 E(ANGL)=392.302 | | E(IMPR)=69.577 E(VDW )=17.779 E(CDIH)=44.761 E(NOE )=33.758 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1604.111 E(kin)=763.797 temperature=952.565 | | Etotal =840.314 grad(E)=66.775 E(BOND)=247.812 E(ANGL)=399.348 | | E(IMPR)=90.459 E(VDW )=21.077 E(CDIH)=43.003 E(NOE )=38.616 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1600.385 E(kin)=780.242 temperature=973.075 | | Etotal =820.143 grad(E)=64.358 E(BOND)=273.777 E(ANGL)=376.218 | | E(IMPR)=73.981 E(VDW )=22.100 E(CDIH)=52.945 E(NOE )=21.122 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1602.533 E(kin)=780.542 temperature=973.449 | | Etotal =821.990 grad(E)=65.553 E(BOND)=263.062 E(ANGL)=372.981 | | E(IMPR)=96.366 E(VDW )=23.587 E(CDIH)=40.676 E(NOE )=25.318 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1608.225 E(kin)=813.813 temperature=1014.943 | | Etotal =794.412 grad(E)=64.782 E(BOND)=253.739 E(ANGL)=366.706 | | E(IMPR)=83.450 E(VDW )=21.713 E(CDIH)=34.288 E(NOE )=34.515 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1611.764 E(kin)=771.391 temperature=962.036 | | Etotal =840.374 grad(E)=68.814 E(BOND)=279.786 E(ANGL)=390.144 | | E(IMPR)=94.894 E(VDW )=19.884 E(CDIH)=21.945 E(NOE )=33.720 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1624.185 E(kin)=773.811 temperature=965.054 | | Etotal =850.374 grad(E)=68.919 E(BOND)=289.272 E(ANGL)=372.555 | | E(IMPR)=102.862 E(VDW )=18.083 E(CDIH)=29.196 E(NOE )=38.407 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1594.881 E(kin)=794.028 temperature=990.268 | | Etotal =800.853 grad(E)=63.495 E(BOND)=242.278 E(ANGL)=368.758 | | E(IMPR)=88.146 E(VDW )=19.688 E(CDIH)=42.926 E(NOE )=39.057 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1610.032 E(kin)=758.303 temperature=945.714 | | Etotal =851.729 grad(E)=69.515 E(BOND)=266.316 E(ANGL)=395.605 | | E(IMPR)=91.633 E(VDW )=22.773 E(CDIH)=48.026 E(NOE )=27.377 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1594.788 E(kin)=807.098 temperature=1006.568 | | Etotal =787.690 grad(E)=63.668 E(BOND)=294.483 E(ANGL)=315.534 | | E(IMPR)=92.627 E(VDW )=23.688 E(CDIH)=34.575 E(NOE )=26.783 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1590.277 E(kin)=808.857 temperature=1008.761 | | Etotal =781.420 grad(E)=63.671 E(BOND)=261.211 E(ANGL)=358.313 | | E(IMPR)=86.240 E(VDW )=23.335 E(CDIH)=34.772 E(NOE )=17.550 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1584.230 E(kin)=830.087 temperature=1035.239 | | Etotal =754.142 grad(E)=61.938 E(BOND)=252.989 E(ANGL)=329.475 | | E(IMPR)=81.144 E(VDW )=21.280 E(CDIH)=33.101 E(NOE )=36.154 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1583.545 E(kin)=788.986 temperature=983.979 | | Etotal =794.560 grad(E)=65.030 E(BOND)=285.885 E(ANGL)=359.115 | | E(IMPR)=86.166 E(VDW )=19.240 E(CDIH)=28.256 E(NOE )=15.897 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1576.963 E(kin)=799.794 temperature=997.458 | | Etotal =777.169 grad(E)=65.500 E(BOND)=260.963 E(ANGL)=373.984 | | E(IMPR)=69.773 E(VDW )=19.951 E(CDIH)=27.973 E(NOE )=24.526 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1585.590 E(kin)=812.713 temperature=1013.571 | | Etotal =772.877 grad(E)=63.578 E(BOND)=297.901 E(ANGL)=325.175 | | E(IMPR)=75.908 E(VDW )=20.155 E(CDIH)=35.992 E(NOE )=17.747 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1571.924 E(kin)=843.410 temperature=1051.855 | | Etotal =728.513 grad(E)=62.767 E(BOND)=253.352 E(ANGL)=331.661 | | E(IMPR)=74.184 E(VDW )=22.274 E(CDIH)=35.568 E(NOE )=11.475 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1561.393 E(kin)=806.015 temperature=1005.218 | | Etotal =755.377 grad(E)=60.211 E(BOND)=226.989 E(ANGL)=368.473 | | E(IMPR)=79.060 E(VDW )=23.859 E(CDIH)=37.570 E(NOE )=19.426 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1587.723 E(kin)=811.397 temperature=1011.930 | | Etotal =776.325 grad(E)=62.216 E(BOND)=236.913 E(ANGL)=379.332 | | E(IMPR)=73.142 E(VDW )=23.358 E(CDIH)=36.445 E(NOE )=27.137 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1582.661 E(kin)=841.778 temperature=1049.819 | | Etotal =740.884 grad(E)=61.095 E(BOND)=242.773 E(ANGL)=346.801 | | E(IMPR)=72.395 E(VDW )=21.487 E(CDIH)=40.415 E(NOE )=17.012 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1574.766 E(kin)=822.170 temperature=1025.365 | | Etotal =752.596 grad(E)=64.563 E(BOND)=270.362 E(ANGL)=340.239 | | E(IMPR)=56.518 E(VDW )=20.524 E(CDIH)=35.751 E(NOE )=29.203 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1580.695 E(kin)=821.730 temperature=1024.816 | | Etotal =758.965 grad(E)=64.514 E(BOND)=268.382 E(ANGL)=331.139 | | E(IMPR)=74.597 E(VDW )=18.717 E(CDIH)=35.845 E(NOE )=30.285 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1560.838 E(kin)=825.071 temperature=1028.983 | | Etotal =735.767 grad(E)=62.005 E(BOND)=241.513 E(ANGL)=339.275 | | E(IMPR)=76.519 E(VDW )=18.045 E(CDIH)=35.929 E(NOE )=24.486 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1545.973 E(kin)=810.570 temperature=1010.898 | | Etotal =735.403 grad(E)=62.890 E(BOND)=216.702 E(ANGL)=383.467 | | E(IMPR)=68.193 E(VDW )=15.809 E(CDIH)=31.482 E(NOE )=19.749 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1563.827 E(kin)=820.229 temperature=1022.945 | | Etotal =743.597 grad(E)=64.330 E(BOND)=256.454 E(ANGL)=347.498 | | E(IMPR)=71.372 E(VDW )=15.246 E(CDIH)=33.064 E(NOE )=19.963 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1567.969 E(kin)=789.574 temperature=984.713 | | Etotal =778.395 grad(E)=63.532 E(BOND)=245.419 E(ANGL)=374.241 | | E(IMPR)=80.563 E(VDW )=15.641 E(CDIH)=39.772 E(NOE )=22.760 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1594.240 E(kin)=756.691 temperature=943.704 | | Etotal =837.548 grad(E)=69.265 E(BOND)=312.979 E(ANGL)=353.189 | | E(IMPR)=61.628 E(VDW )=16.449 E(CDIH)=47.676 E(NOE )=45.627 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1590.848 E(kin)=805.578 temperature=1004.673 | | Etotal =785.270 grad(E)=64.762 E(BOND)=261.952 E(ANGL)=357.606 | | E(IMPR)=90.052 E(VDW )=16.492 E(CDIH)=39.031 E(NOE )=20.137 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1552.301 E(kin)=853.734 temperature=1064.730 | | Etotal =698.567 grad(E)=62.441 E(BOND)=248.194 E(ANGL)=304.116 | | E(IMPR)=68.572 E(VDW )=14.105 E(CDIH)=39.706 E(NOE )=23.873 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1594.875 E(kin)=834.939 temperature=1041.290 | | Etotal =759.936 grad(E)=63.327 E(BOND)=247.423 E(ANGL)=342.931 | | E(IMPR)=74.996 E(VDW )=12.822 E(CDIH)=44.169 E(NOE )=37.595 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1564.109 E(kin)=777.902 temperature=970.156 | | Etotal =786.207 grad(E)=66.551 E(BOND)=287.643 E(ANGL)=334.960 | | E(IMPR)=72.160 E(VDW )=13.833 E(CDIH)=35.498 E(NOE )=42.114 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1573.252 E(kin)=834.083 temperature=1040.222 | | Etotal =739.169 grad(E)=66.846 E(BOND)=254.271 E(ANGL)=335.569 | | E(IMPR)=63.929 E(VDW )=14.679 E(CDIH)=27.652 E(NOE )=43.070 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1566.111 E(kin)=825.944 temperature=1030.072 | | Etotal =740.167 grad(E)=63.114 E(BOND)=256.921 E(ANGL)=317.671 | | E(IMPR)=86.638 E(VDW )=14.058 E(CDIH)=36.647 E(NOE )=28.232 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1567.927 E(kin)=786.776 temperature=981.224 | | Etotal =781.151 grad(E)=64.919 E(BOND)=269.941 E(ANGL)=368.004 | | E(IMPR)=71.675 E(VDW )=13.415 E(CDIH)=31.694 E(NOE )=26.421 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1549.586 E(kin)=812.368 temperature=1013.140 | | Etotal =737.218 grad(E)=64.763 E(BOND)=244.705 E(ANGL)=349.947 | | E(IMPR)=77.988 E(VDW )=12.080 E(CDIH)=27.513 E(NOE )=24.985 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1550.546 E(kin)=751.109 temperature=936.742 | | Etotal =799.437 grad(E)=65.233 E(BOND)=277.958 E(ANGL)=370.116 | | E(IMPR)=87.702 E(VDW )=12.707 E(CDIH)=21.568 E(NOE )=29.388 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1574.681 E(kin)=780.840 temperature=973.820 | | Etotal =793.842 grad(E)=65.954 E(BOND)=289.589 E(ANGL)=359.178 | | E(IMPR)=75.312 E(VDW )=13.089 E(CDIH)=30.590 E(NOE )=26.084 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1555.022 E(kin)=819.656 temperature=1022.229 | | Etotal =735.366 grad(E)=61.821 E(BOND)=239.035 E(ANGL)=339.022 | | E(IMPR)=79.131 E(VDW )=14.589 E(CDIH)=25.051 E(NOE )=38.538 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1554.729 E(kin)=804.699 temperature=1003.576 | | Etotal =750.031 grad(E)=63.500 E(BOND)=258.185 E(ANGL)=353.190 | | E(IMPR)=63.474 E(VDW )=18.670 E(CDIH)=26.631 E(NOE )=29.881 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1570.728 E(kin)=755.857 temperature=942.663 | | Etotal =814.871 grad(E)=66.069 E(BOND)=281.433 E(ANGL)=354.984 | | E(IMPR)=92.308 E(VDW )=21.569 E(CDIH)=41.534 E(NOE )=23.043 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1567.710 E(kin)=805.328 temperature=1004.361 | | Etotal =762.382 grad(E)=63.256 E(BOND)=245.664 E(ANGL)=360.071 | | E(IMPR)=76.800 E(VDW )=22.039 E(CDIH)=32.083 E(NOE )=25.725 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1574.454 E(kin)=807.140 temperature=1006.620 | | Etotal =767.314 grad(E)=66.916 E(BOND)=282.102 E(ANGL)=343.094 | | E(IMPR)=74.042 E(VDW )=21.301 E(CDIH)=24.858 E(NOE )=21.918 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1562.024 E(kin)=762.853 temperature=951.388 | | Etotal =799.172 grad(E)=67.751 E(BOND)=283.657 E(ANGL)=350.864 | | E(IMPR)=85.595 E(VDW )=19.264 E(CDIH)=29.417 E(NOE )=30.375 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1568.186 E(kin)=840.405 temperature=1048.107 | | Etotal =727.781 grad(E)=63.043 E(BOND)=231.085 E(ANGL)=340.916 | | E(IMPR)=75.731 E(VDW )=17.073 E(CDIH)=31.078 E(NOE )=31.897 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1562.809 E(kin)=786.769 temperature=981.215 | | Etotal =776.040 grad(E)=66.098 E(BOND)=251.616 E(ANGL)=376.494 | | E(IMPR)=67.361 E(VDW )=16.986 E(CDIH)=30.053 E(NOE )=33.531 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1593.824 E(kin)=820.843 temperature=1023.710 | | Etotal =772.981 grad(E)=65.539 E(BOND)=269.621 E(ANGL)=366.706 | | E(IMPR)=54.409 E(VDW )=17.364 E(CDIH)=38.127 E(NOE )=26.753 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1581.775 E(kin)=772.733 temperature=963.710 | | Etotal =809.042 grad(E)=66.637 E(BOND)=268.287 E(ANGL)=393.724 | | E(IMPR)=69.626 E(VDW )=16.592 E(CDIH)=27.604 E(NOE )=33.209 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1592.684 E(kin)=798.138 temperature=995.393 | | Etotal =794.546 grad(E)=64.464 E(BOND)=240.301 E(ANGL)=386.580 | | E(IMPR)=73.061 E(VDW )=16.570 E(CDIH)=32.707 E(NOE )=45.327 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1597.938 E(kin)=768.153 temperature=957.998 | | Etotal =829.785 grad(E)=65.862 E(BOND)=254.272 E(ANGL)=423.089 | | E(IMPR)=70.245 E(VDW )=16.423 E(CDIH)=27.002 E(NOE )=38.753 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1566.281 E(kin)=803.647 temperature=1002.264 | | Etotal =762.634 grad(E)=64.345 E(BOND)=255.342 E(ANGL)=378.140 | | E(IMPR)=66.238 E(VDW )=15.911 E(CDIH)=25.418 E(NOE )=21.584 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1595.226 E(kin)=805.364 temperature=1004.406 | | Etotal =789.862 grad(E)=68.805 E(BOND)=270.274 E(ANGL)=371.858 | | E(IMPR)=75.225 E(VDW )=16.848 E(CDIH)=42.460 E(NOE )=13.196 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1562.549 E(kin)=778.253 temperature=970.594 | | Etotal =784.296 grad(E)=65.520 E(BOND)=262.369 E(ANGL)=368.293 | | E(IMPR)=77.085 E(VDW )=16.071 E(CDIH)=48.504 E(NOE )=11.974 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1558.649 E(kin)=801.239 temperature=999.261 | | Etotal =757.410 grad(E)=66.817 E(BOND)=265.504 E(ANGL)=356.885 | | E(IMPR)=62.605 E(VDW )=17.729 E(CDIH)=37.634 E(NOE )=17.053 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1573.558 E(kin)=783.449 temperature=977.075 | | Etotal =790.109 grad(E)=63.941 E(BOND)=249.645 E(ANGL)=353.009 | | E(IMPR)=108.142 E(VDW )=18.626 E(CDIH)=32.169 E(NOE )=28.518 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1576.488 E(kin)=804.346 temperature=1003.136 | | Etotal =772.142 grad(E)=64.572 E(BOND)=258.775 E(ANGL)=351.429 | | E(IMPR)=87.029 E(VDW )=17.218 E(CDIH)=27.965 E(NOE )=29.726 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1560.483 E(kin)=812.928 temperature=1013.839 | | Etotal =747.554 grad(E)=64.140 E(BOND)=227.451 E(ANGL)=389.675 | | E(IMPR)=62.741 E(VDW )=16.959 E(CDIH)=23.731 E(NOE )=26.997 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1557.870 E(kin)=783.194 temperature=976.756 | | Etotal =774.676 grad(E)=66.096 E(BOND)=247.504 E(ANGL)=393.095 | | E(IMPR)=75.060 E(VDW )=16.644 E(CDIH)=22.938 E(NOE )=19.435 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1553.213 E(kin)=857.656 temperature=1069.621 | | Etotal =695.557 grad(E)=59.747 E(BOND)=236.852 E(ANGL)=311.762 | | E(IMPR)=82.276 E(VDW )=14.584 E(CDIH)=22.437 E(NOE )=27.645 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1578.347 E(kin)=820.074 temperature=1022.751 | | Etotal =758.273 grad(E)=63.579 E(BOND)=252.657 E(ANGL)=348.975 | | E(IMPR)=75.150 E(VDW )=15.510 E(CDIH)=36.666 E(NOE )=29.314 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1604.160 E(kin)=821.518 temperature=1024.552 | | Etotal =782.642 grad(E)=63.754 E(BOND)=250.779 E(ANGL)=393.990 | | E(IMPR)=69.049 E(VDW )=15.911 E(CDIH)=35.831 E(NOE )=17.082 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1589.939 E(kin)=821.704 temperature=1024.784 | | Etotal =768.235 grad(E)=63.091 E(BOND)=225.364 E(ANGL)=376.289 | | E(IMPR)=79.412 E(VDW )=15.653 E(CDIH)=38.744 E(NOE )=32.773 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1570.230 E(kin)=783.755 temperature=977.456 | | Etotal =786.475 grad(E)=66.805 E(BOND)=268.822 E(ANGL)=352.801 | | E(IMPR)=82.067 E(VDW )=15.418 E(CDIH)=34.912 E(NOE )=32.453 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1558.097 E(kin)=816.953 temperature=1018.858 | | Etotal =741.144 grad(E)=65.967 E(BOND)=276.722 E(ANGL)=333.178 | | E(IMPR)=71.339 E(VDW )=16.114 E(CDIH)=31.370 E(NOE )=12.421 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1568.834 E(kin)=760.776 temperature=948.798 | | Etotal =808.058 grad(E)=67.021 E(BOND)=277.355 E(ANGL)=357.369 | | E(IMPR)=95.061 E(VDW )=17.275 E(CDIH)=30.890 E(NOE )=30.107 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1558.271 E(kin)=790.139 temperature=985.417 | | Etotal =768.132 grad(E)=65.340 E(BOND)=236.447 E(ANGL)=389.679 | | E(IMPR)=65.704 E(VDW )=16.828 E(CDIH)=26.018 E(NOE )=33.456 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1579.791 E(kin)=802.415 temperature=1000.727 | | Etotal =777.377 grad(E)=65.817 E(BOND)=256.469 E(ANGL)=388.566 | | E(IMPR)=69.746 E(VDW )=18.487 E(CDIH)=27.401 E(NOE )=16.707 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1561.870 E(kin)=799.348 temperature=996.903 | | Etotal =762.522 grad(E)=63.767 E(BOND)=262.510 E(ANGL)=360.904 | | E(IMPR)=74.435 E(VDW )=19.275 E(CDIH)=27.271 E(NOE )=18.127 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1582.676 E(kin)=835.988 temperature=1042.598 | | Etotal =746.688 grad(E)=63.446 E(BOND)=258.008 E(ANGL)=321.708 | | E(IMPR)=90.664 E(VDW )=18.270 E(CDIH)=29.509 E(NOE )=28.528 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1573.146 E(kin)=839.267 temperature=1046.688 | | Etotal =733.879 grad(E)=64.990 E(BOND)=236.697 E(ANGL)=363.526 | | E(IMPR)=69.114 E(VDW )=20.191 E(CDIH)=23.525 E(NOE )=20.826 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1577.816 E(kin)=811.112 temperature=1011.574 | | Etotal =766.703 grad(E)=67.457 E(BOND)=272.983 E(ANGL)=338.947 | | E(IMPR)=78.255 E(VDW )=22.069 E(CDIH)=29.320 E(NOE )=25.129 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2763.806 E(kin)=790.973 temperature=986.457 | | Etotal =1972.833 grad(E)=158.945 E(BOND)=258.184 E(ANGL)=883.586 | | E(IMPR)=748.178 E(VDW )=22.184 E(CDIH)=36.251 E(NOE )=24.450 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1811.520 E(kin)=820.210 temperature=1022.921 | | Etotal =991.310 grad(E)=108.904 E(BOND)=269.884 E(ANGL)=427.226 | | E(IMPR)=199.028 E(VDW )=24.121 E(CDIH)=32.275 E(NOE )=38.775 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1747.939 E(kin)=780.482 temperature=973.374 | | Etotal =967.458 grad(E)=109.404 E(BOND)=244.310 E(ANGL)=438.011 | | E(IMPR)=204.594 E(VDW )=24.006 E(CDIH)=31.801 E(NOE )=24.736 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1717.136 E(kin)=797.336 temperature=994.393 | | Etotal =919.800 grad(E)=106.564 E(BOND)=283.528 E(ANGL)=392.230 | | E(IMPR)=164.945 E(VDW )=23.432 E(CDIH)=27.975 E(NOE )=27.691 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1724.663 E(kin)=802.908 temperature=1001.342 | | Etotal =921.755 grad(E)=99.994 E(BOND)=277.737 E(ANGL)=399.853 | | E(IMPR)=160.437 E(VDW )=22.986 E(CDIH)=22.652 E(NOE )=38.090 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1721.349 E(kin)=799.491 temperature=997.081 | | Etotal =921.858 grad(E)=101.726 E(BOND)=279.062 E(ANGL)=410.317 | | E(IMPR)=159.395 E(VDW )=22.462 E(CDIH)=27.456 E(NOE )=23.166 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1722.500 E(kin)=834.778 temperature=1041.089 | | Etotal =887.722 grad(E)=100.192 E(BOND)=269.150 E(ANGL)=434.377 | | E(IMPR)=117.520 E(VDW )=22.105 E(CDIH)=25.247 E(NOE )=19.322 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1708.151 E(kin)=797.861 temperature=995.048 | | Etotal =910.290 grad(E)=102.627 E(BOND)=286.336 E(ANGL)=406.627 | | E(IMPR)=146.404 E(VDW )=20.764 E(CDIH)=21.717 E(NOE )=28.441 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1708.394 E(kin)=782.832 temperature=976.305 | | Etotal =925.561 grad(E)=104.531 E(BOND)=292.091 E(ANGL)=416.976 | | E(IMPR)=144.131 E(VDW )=19.002 E(CDIH)=30.647 E(NOE )=22.713 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1708.275 E(kin)=810.092 temperature=1010.302 | | Etotal =898.183 grad(E)=97.226 E(BOND)=260.847 E(ANGL)=438.217 | | E(IMPR)=119.238 E(VDW )=19.410 E(CDIH)=31.306 E(NOE )=29.165 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1693.099 E(kin)=776.652 temperature=968.597 | | Etotal =916.447 grad(E)=97.449 E(BOND)=265.162 E(ANGL)=429.232 | | E(IMPR)=144.230 E(VDW )=18.603 E(CDIH)=36.127 E(NOE )=23.094 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1703.351 E(kin)=795.641 temperature=992.279 | | Etotal =907.711 grad(E)=102.842 E(BOND)=254.083 E(ANGL)=451.494 | | E(IMPR)=138.184 E(VDW )=18.410 E(CDIH)=28.633 E(NOE )=16.908 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1718.690 E(kin)=809.407 temperature=1009.447 | | Etotal =909.284 grad(E)=101.613 E(BOND)=282.844 E(ANGL)=417.566 | | E(IMPR)=135.847 E(VDW )=20.402 E(CDIH)=29.747 E(NOE )=22.877 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1711.360 E(kin)=791.231 temperature=986.779 | | Etotal =920.129 grad(E)=103.109 E(BOND)=301.915 E(ANGL)=428.787 | | E(IMPR)=114.172 E(VDW )=20.040 E(CDIH)=29.580 E(NOE )=25.634 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1724.761 E(kin)=800.316 temperature=998.110 | | Etotal =924.445 grad(E)=104.318 E(BOND)=273.703 E(ANGL)=451.012 | | E(IMPR)=126.189 E(VDW )=20.109 E(CDIH)=30.999 E(NOE )=22.433 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1728.552 E(kin)=810.121 temperature=1010.338 | | Etotal =918.431 grad(E)=103.016 E(BOND)=273.674 E(ANGL)=434.791 | | E(IMPR)=139.745 E(VDW )=19.487 E(CDIH)=37.630 E(NOE )=13.104 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1724.058 E(kin)=795.900 temperature=992.603 | | Etotal =928.157 grad(E)=101.820 E(BOND)=293.968 E(ANGL)=431.579 | | E(IMPR)=114.369 E(VDW )=19.604 E(CDIH)=42.650 E(NOE )=25.986 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1719.506 E(kin)=781.016 temperature=974.040 | | Etotal =938.490 grad(E)=104.846 E(BOND)=310.898 E(ANGL)=435.600 | | E(IMPR)=124.407 E(VDW )=19.000 E(CDIH)=34.436 E(NOE )=14.150 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1708.909 E(kin)=752.957 temperature=939.046 | | Etotal =955.952 grad(E)=104.391 E(BOND)=294.106 E(ANGL)=447.035 | | E(IMPR)=138.290 E(VDW )=19.659 E(CDIH)=41.736 E(NOE )=15.126 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1740.475 E(kin)=810.879 temperature=1011.283 | | Etotal =929.597 grad(E)=106.698 E(BOND)=310.057 E(ANGL)=404.243 | | E(IMPR)=133.987 E(VDW )=22.184 E(CDIH)=41.856 E(NOE )=17.270 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1728.597 E(kin)=778.028 temperature=970.313 | | Etotal =950.569 grad(E)=102.410 E(BOND)=261.323 E(ANGL)=466.437 | | E(IMPR)=144.581 E(VDW )=23.222 E(CDIH)=42.299 E(NOE )=12.707 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1736.244 E(kin)=834.415 temperature=1040.636 | | Etotal =901.829 grad(E)=103.981 E(BOND)=310.220 E(ANGL)=380.874 | | E(IMPR)=133.827 E(VDW )=24.256 E(CDIH)=38.132 E(NOE )=14.519 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1732.500 E(kin)=771.294 temperature=961.916 | | Etotal =961.206 grad(E)=104.028 E(BOND)=296.795 E(ANGL)=452.568 | | E(IMPR)=139.094 E(VDW )=23.880 E(CDIH)=38.470 E(NOE )=10.399 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1722.609 E(kin)=799.724 temperature=997.372 | | Etotal =922.885 grad(E)=100.383 E(BOND)=280.150 E(ANGL)=414.675 | | E(IMPR)=142.221 E(VDW )=24.648 E(CDIH)=45.050 E(NOE )=16.141 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1736.213 E(kin)=772.383 temperature=963.274 | | Etotal =963.830 grad(E)=103.574 E(BOND)=320.436 E(ANGL)=442.293 | | E(IMPR)=130.192 E(VDW )=24.340 E(CDIH)=38.102 E(NOE )=8.467 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1738.480 E(kin)=803.301 temperature=1001.833 | | Etotal =935.179 grad(E)=101.741 E(BOND)=318.219 E(ANGL)=418.051 | | E(IMPR)=119.101 E(VDW )=24.795 E(CDIH)=40.761 E(NOE )=14.252 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1720.026 E(kin)=815.034 temperature=1016.466 | | Etotal =904.992 grad(E)=98.673 E(BOND)=301.333 E(ANGL)=436.361 | | E(IMPR)=96.572 E(VDW )=22.926 E(CDIH)=35.196 E(NOE )=12.604 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1739.122 E(kin)=802.402 temperature=1000.712 | | Etotal =936.720 grad(E)=104.277 E(BOND)=287.468 E(ANGL)=455.519 | | E(IMPR)=113.992 E(VDW )=22.710 E(CDIH)=40.714 E(NOE )=16.317 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1733.624 E(kin)=725.207 temperature=904.439 | | Etotal =1008.416 grad(E)=107.725 E(BOND)=316.439 E(ANGL)=482.052 | | E(IMPR)=131.468 E(VDW )=23.356 E(CDIH)=39.633 E(NOE )=15.469 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1732.231 E(kin)=764.660 temperature=953.642 | | Etotal =967.570 grad(E)=103.695 E(BOND)=300.096 E(ANGL)=474.500 | | E(IMPR)=107.308 E(VDW )=22.012 E(CDIH)=43.789 E(NOE )=19.865 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1713.965 E(kin)=801.804 temperature=999.966 | | Etotal =912.161 grad(E)=102.223 E(BOND)=289.869 E(ANGL)=429.404 | | E(IMPR)=125.237 E(VDW )=21.071 E(CDIH)=36.191 E(NOE )=10.390 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1722.740 E(kin)=839.051 temperature=1046.418 | | Etotal =883.690 grad(E)=103.274 E(BOND)=292.927 E(ANGL)=404.946 | | E(IMPR)=119.483 E(VDW )=19.339 E(CDIH)=29.047 E(NOE )=17.947 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1716.850 E(kin)=795.058 temperature=991.552 | | Etotal =921.793 grad(E)=100.993 E(BOND)=307.807 E(ANGL)=442.380 | | E(IMPR)=115.393 E(VDW )=18.496 E(CDIH)=26.718 E(NOE )=11.000 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1710.206 E(kin)=770.709 temperature=961.186 | | Etotal =939.497 grad(E)=105.473 E(BOND)=296.450 E(ANGL)=434.052 | | E(IMPR)=137.544 E(VDW )=18.226 E(CDIH)=27.492 E(NOE )=25.733 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1717.429 E(kin)=771.965 temperature=962.752 | | Etotal =945.464 grad(E)=102.058 E(BOND)=320.514 E(ANGL)=459.642 | | E(IMPR)=87.653 E(VDW )=18.684 E(CDIH)=31.418 E(NOE )=27.554 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1732.062 E(kin)=800.640 temperature=998.514 | | Etotal =931.422 grad(E)=104.443 E(BOND)=285.410 E(ANGL)=447.857 | | E(IMPR)=127.920 E(VDW )=19.169 E(CDIH)=35.260 E(NOE )=15.805 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1745.830 E(kin)=790.654 temperature=986.060 | | Etotal =955.176 grad(E)=102.654 E(BOND)=303.380 E(ANGL)=464.562 | | E(IMPR)=121.640 E(VDW )=20.163 E(CDIH)=27.159 E(NOE )=18.272 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1730.571 E(kin)=799.262 temperature=996.795 | | Etotal =931.309 grad(E)=101.849 E(BOND)=266.183 E(ANGL)=475.689 | | E(IMPR)=109.675 E(VDW )=20.108 E(CDIH)=38.193 E(NOE )=21.461 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1755.507 E(kin)=784.516 temperature=978.405 | | Etotal =970.991 grad(E)=102.781 E(BOND)=320.622 E(ANGL)=442.267 | | E(IMPR)=117.819 E(VDW )=20.868 E(CDIH)=40.501 E(NOE )=28.914 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1726.265 E(kin)=863.855 temperature=1077.352 | | Etotal =862.410 grad(E)=92.069 E(BOND)=311.113 E(ANGL)=377.350 | | E(IMPR)=95.288 E(VDW )=18.162 E(CDIH)=38.750 E(NOE )=21.746 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1734.655 E(kin)=820.600 temperature=1023.407 | | Etotal =914.055 grad(E)=99.101 E(BOND)=322.670 E(ANGL)=406.984 | | E(IMPR)=102.444 E(VDW )=18.177 E(CDIH)=29.079 E(NOE )=34.702 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1736.922 E(kin)=782.024 temperature=975.297 | | Etotal =954.898 grad(E)=101.717 E(BOND)=323.694 E(ANGL)=471.868 | | E(IMPR)=95.752 E(VDW )=19.759 E(CDIH)=26.639 E(NOE )=17.187 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1725.149 E(kin)=782.206 temperature=975.525 | | Etotal =942.943 grad(E)=102.927 E(BOND)=284.150 E(ANGL)=468.296 | | E(IMPR)=110.639 E(VDW )=19.569 E(CDIH)=29.704 E(NOE )=30.583 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1733.122 E(kin)=735.357 temperature=917.096 | | Etotal =997.765 grad(E)=102.715 E(BOND)=316.781 E(ANGL)=457.802 | | E(IMPR)=137.423 E(VDW )=19.221 E(CDIH)=33.593 E(NOE )=32.945 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1727.691 E(kin)=797.646 temperature=994.780 | | Etotal =930.044 grad(E)=103.317 E(BOND)=309.921 E(ANGL)=437.906 | | E(IMPR)=106.859 E(VDW )=18.245 E(CDIH)=30.205 E(NOE )=26.909 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1721.008 E(kin)=808.337 temperature=1008.113 | | Etotal =912.671 grad(E)=99.314 E(BOND)=288.967 E(ANGL)=416.876 | | E(IMPR)=139.198 E(VDW )=18.138 E(CDIH)=26.595 E(NOE )=22.898 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1695.242 E(kin)=765.932 temperature=955.228 | | Etotal =929.309 grad(E)=101.373 E(BOND)=322.089 E(ANGL)=433.523 | | E(IMPR)=115.434 E(VDW )=16.555 E(CDIH)=23.265 E(NOE )=18.442 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1708.596 E(kin)=808.494 temperature=1008.309 | | Etotal =900.103 grad(E)=101.134 E(BOND)=291.831 E(ANGL)=423.759 | | E(IMPR)=120.705 E(VDW )=16.083 E(CDIH)=27.292 E(NOE )=20.432 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1695.412 E(kin)=795.943 temperature=992.656 | | Etotal =899.469 grad(E)=96.624 E(BOND)=308.334 E(ANGL)=407.821 | | E(IMPR)=118.250 E(VDW )=14.425 E(CDIH)=25.423 E(NOE )=25.216 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1698.299 E(kin)=774.612 temperature=966.053 | | Etotal =923.687 grad(E)=98.989 E(BOND)=286.210 E(ANGL)=479.631 | | E(IMPR)=93.841 E(VDW )=16.264 E(CDIH)=23.692 E(NOE )=24.048 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1695.477 E(kin)=807.269 temperature=1006.781 | | Etotal =888.208 grad(E)=96.566 E(BOND)=320.131 E(ANGL)=410.271 | | E(IMPR)=100.257 E(VDW )=14.417 E(CDIH)=29.705 E(NOE )=13.427 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1698.903 E(kin)=821.645 temperature=1024.711 | | Etotal =877.258 grad(E)=97.454 E(BOND)=271.468 E(ANGL)=431.916 | | E(IMPR)=106.548 E(VDW )=15.633 E(CDIH)=27.691 E(NOE )=24.002 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1724.532 E(kin)=793.749 temperature=989.919 | | Etotal =930.784 grad(E)=98.644 E(BOND)=303.722 E(ANGL)=428.627 | | E(IMPR)=116.267 E(VDW )=15.313 E(CDIH)=28.569 E(NOE )=38.286 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1725.045 E(kin)=809.833 temperature=1009.979 | | Etotal =915.212 grad(E)=98.805 E(BOND)=305.418 E(ANGL)=424.994 | | E(IMPR)=107.765 E(VDW )=14.785 E(CDIH)=32.272 E(NOE )=29.979 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1718.561 E(kin)=805.979 temperature=1005.172 | | Etotal =912.583 grad(E)=100.417 E(BOND)=317.551 E(ANGL)=424.272 | | E(IMPR)=96.058 E(VDW )=15.257 E(CDIH)=28.042 E(NOE )=31.403 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1699.604 E(kin)=794.425 temperature=990.763 | | Etotal =905.179 grad(E)=98.998 E(BOND)=294.681 E(ANGL)=429.985 | | E(IMPR)=115.537 E(VDW )=14.812 E(CDIH)=27.169 E(NOE )=22.993 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1723.515 E(kin)=779.525 temperature=972.180 | | Etotal =943.990 grad(E)=102.927 E(BOND)=313.882 E(ANGL)=451.009 | | E(IMPR)=119.222 E(VDW )=13.730 E(CDIH)=26.694 E(NOE )=19.454 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1680.307 E(kin)=775.121 temperature=966.688 | | Etotal =905.186 grad(E)=96.707 E(BOND)=300.935 E(ANGL)=448.048 | | E(IMPR)=94.213 E(VDW )=16.184 E(CDIH)=23.253 E(NOE )=22.554 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1708.491 E(kin)=830.301 temperature=1035.505 | | Etotal =878.190 grad(E)=99.984 E(BOND)=268.761 E(ANGL)=457.379 | | E(IMPR)=90.110 E(VDW )=17.360 E(CDIH)=29.263 E(NOE )=15.317 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1680.433 E(kin)=846.669 temperature=1055.918 | | Etotal =833.764 grad(E)=91.035 E(BOND)=253.981 E(ANGL)=414.523 | | E(IMPR)=95.439 E(VDW )=19.373 E(CDIH)=28.596 E(NOE )=21.852 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1727.236 E(kin)=811.786 temperature=1012.414 | | Etotal =915.451 grad(E)=102.363 E(BOND)=312.693 E(ANGL)=430.726 | | E(IMPR)=102.831 E(VDW )=19.833 E(CDIH)=29.853 E(NOE )=19.515 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1695.131 E(kin)=817.026 temperature=1018.949 | | Etotal =878.105 grad(E)=100.980 E(BOND)=305.519 E(ANGL)=394.713 | | E(IMPR)=121.632 E(VDW )=18.948 E(CDIH)=28.544 E(NOE )=8.748 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1711.177 E(kin)=806.843 temperature=1006.250 | | Etotal =904.334 grad(E)=96.417 E(BOND)=299.093 E(ANGL)=451.163 | | E(IMPR)=96.627 E(VDW )=17.319 E(CDIH)=31.066 E(NOE )=9.067 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1713.141 E(kin)=801.281 temperature=999.313 | | Etotal =911.860 grad(E)=102.298 E(BOND)=312.814 E(ANGL)=415.988 | | E(IMPR)=114.939 E(VDW )=16.379 E(CDIH)=43.445 E(NOE )=8.294 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1710.291 E(kin)=783.526 temperature=977.170 | | Etotal =926.765 grad(E)=98.795 E(BOND)=360.412 E(ANGL)=401.690 | | E(IMPR)=97.080 E(VDW )=16.180 E(CDIH)=28.278 E(NOE )=23.125 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1707.393 E(kin)=844.048 temperature=1052.650 | | Etotal =863.345 grad(E)=100.689 E(BOND)=305.600 E(ANGL)=374.628 | | E(IMPR)=121.409 E(VDW )=17.660 E(CDIH)=25.018 E(NOE )=19.030 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1711.555 E(kin)=794.296 temperature=990.602 | | Etotal =917.259 grad(E)=99.527 E(BOND)=290.842 E(ANGL)=461.931 | | E(IMPR)=108.286 E(VDW )=17.264 E(CDIH)=25.496 E(NOE )=13.439 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1690.723 E(kin)=779.047 temperature=971.585 | | Etotal =911.676 grad(E)=101.572 E(BOND)=279.033 E(ANGL)=442.870 | | E(IMPR)=130.287 E(VDW )=14.937 E(CDIH)=25.447 E(NOE )=19.100 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1714.742 E(kin)=795.698 temperature=992.350 | | Etotal =919.044 grad(E)=100.342 E(BOND)=297.070 E(ANGL)=443.726 | | E(IMPR)=119.657 E(VDW )=14.407 E(CDIH)=28.009 E(NOE )=16.175 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1690.663 E(kin)=835.981 temperature=1042.589 | | Etotal =854.682 grad(E)=97.295 E(BOND)=300.490 E(ANGL)=394.854 | | E(IMPR)=100.448 E(VDW )=13.990 E(CDIH)=26.934 E(NOE )=17.966 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1719.672 E(kin)=797.484 temperature=994.578 | | Etotal =922.188 grad(E)=97.911 E(BOND)=310.207 E(ANGL)=439.057 | | E(IMPR)=110.851 E(VDW )=15.760 E(CDIH)=29.983 E(NOE )=16.331 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1729.427 E(kin)=772.224 temperature=963.075 | | Etotal =957.203 grad(E)=103.903 E(BOND)=330.616 E(ANGL)=443.711 | | E(IMPR)=116.052 E(VDW )=15.179 E(CDIH)=32.283 E(NOE )=19.363 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1694.520 E(kin)=823.964 temperature=1027.602 | | Etotal =870.556 grad(E)=99.868 E(BOND)=310.511 E(ANGL)=386.776 | | E(IMPR)=117.712 E(VDW )=14.353 E(CDIH)=25.023 E(NOE )=16.181 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1703.901 E(kin)=796.510 temperature=993.363 | | Etotal =907.391 grad(E)=100.533 E(BOND)=300.381 E(ANGL)=442.102 | | E(IMPR)=114.244 E(VDW )=14.420 E(CDIH)=23.748 E(NOE )=12.496 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1700.094 E(kin)=775.162 temperature=966.739 | | Etotal =924.932 grad(E)=103.748 E(BOND)=326.128 E(ANGL)=417.522 | | E(IMPR)=124.609 E(VDW )=17.000 E(CDIH)=25.318 E(NOE )=14.354 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1706.269 E(kin)=835.613 temperature=1042.130 | | Etotal =870.656 grad(E)=98.314 E(BOND)=288.783 E(ANGL)=398.778 | | E(IMPR)=115.434 E(VDW )=17.125 E(CDIH)=37.965 E(NOE )=12.571 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1732.562 E(kin)=784.346 temperature=978.193 | | Etotal =948.215 grad(E)=105.325 E(BOND)=287.393 E(ANGL)=466.273 | | E(IMPR)=127.274 E(VDW )=17.057 E(CDIH)=35.357 E(NOE )=14.861 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1718.858 E(kin)=840.046 temperature=1047.659 | | Etotal =878.812 grad(E)=97.113 E(BOND)=304.755 E(ANGL)=379.126 | | E(IMPR)=124.837 E(VDW )=16.780 E(CDIH)=28.696 E(NOE )=24.618 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1724.906 E(kin)=824.806 temperature=1028.652 | | Etotal =900.100 grad(E)=101.414 E(BOND)=254.244 E(ANGL)=469.200 | | E(IMPR)=106.724 E(VDW )=16.129 E(CDIH)=33.766 E(NOE )=20.037 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1721.300 E(kin)=791.755 temperature=987.433 | | Etotal =929.545 grad(E)=102.370 E(BOND)=294.732 E(ANGL)=446.193 | | E(IMPR)=120.127 E(VDW )=15.990 E(CDIH)=36.305 E(NOE )=16.199 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1729.216 E(kin)=773.436 temperature=964.587 | | Etotal =955.780 grad(E)=106.411 E(BOND)=331.488 E(ANGL)=435.141 | | E(IMPR)=114.608 E(VDW )=17.889 E(CDIH)=34.689 E(NOE )=21.966 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1713.036 E(kin)=824.274 temperature=1027.990 | | Etotal =888.761 grad(E)=101.887 E(BOND)=266.202 E(ANGL)=431.540 | | E(IMPR)=112.544 E(VDW )=19.070 E(CDIH)=33.304 E(NOE )=26.101 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1734.779 E(kin)=780.944 temperature=973.950 | | Etotal =953.835 grad(E)=106.769 E(BOND)=330.313 E(ANGL)=417.312 | | E(IMPR)=133.388 E(VDW )=18.366 E(CDIH)=34.619 E(NOE )=19.838 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1707.315 E(kin)=825.755 temperature=1029.836 | | Etotal =881.561 grad(E)=101.648 E(BOND)=311.801 E(ANGL)=404.109 | | E(IMPR)=104.280 E(VDW )=18.496 E(CDIH)=25.795 E(NOE )=17.080 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1709.247 E(kin)=810.178 temperature=1010.409 | | Etotal =899.069 grad(E)=103.112 E(BOND)=272.377 E(ANGL)=458.321 | | E(IMPR)=106.395 E(VDW )=17.337 E(CDIH)=24.377 E(NOE )=20.262 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1710.061 E(kin)=826.927 temperature=1031.298 | | Etotal =883.134 grad(E)=96.702 E(BOND)=287.265 E(ANGL)=434.934 | | E(IMPR)=87.160 E(VDW )=15.224 E(CDIH)=28.152 E(NOE )=30.399 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1702.936 E(kin)=765.616 temperature=954.835 | | Etotal =937.319 grad(E)=100.711 E(BOND)=299.427 E(ANGL)=452.897 | | E(IMPR)=110.384 E(VDW )=16.771 E(CDIH)=33.367 E(NOE )=24.473 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1735.851 E(kin)=792.550 temperature=988.425 | | Etotal =943.301 grad(E)=102.481 E(BOND)=290.287 E(ANGL)=447.839 | | E(IMPR)=137.170 E(VDW )=17.757 E(CDIH)=32.820 E(NOE )=17.428 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1709.360 E(kin)=816.012 temperature=1017.685 | | Etotal =893.348 grad(E)=101.056 E(BOND)=305.897 E(ANGL)=418.804 | | E(IMPR)=106.143 E(VDW )=15.856 E(CDIH)=29.458 E(NOE )=17.189 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1689.478 E(kin)=818.030 temperature=1020.201 | | Etotal =871.448 grad(E)=100.145 E(BOND)=295.733 E(ANGL)=403.689 | | E(IMPR)=105.502 E(VDW )=15.464 E(CDIH)=31.000 E(NOE )=20.061 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1706.483 E(kin)=772.136 temperature=962.965 | | Etotal =934.347 grad(E)=103.751 E(BOND)=324.291 E(ANGL)=455.835 | | E(IMPR)=84.944 E(VDW )=16.233 E(CDIH)=31.822 E(NOE )=21.221 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1725.447 E(kin)=817.617 temperature=1019.687 | | Etotal =907.830 grad(E)=104.278 E(BOND)=276.008 E(ANGL)=438.147 | | E(IMPR)=122.400 E(VDW )=15.600 E(CDIH)=35.032 E(NOE )=20.643 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1726.901 E(kin)=795.873 temperature=992.569 | | Etotal =931.028 grad(E)=106.246 E(BOND)=281.805 E(ANGL)=451.172 | | E(IMPR)=126.999 E(VDW )=14.402 E(CDIH)=35.713 E(NOE )=20.937 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1728.949 E(kin)=850.736 temperature=1060.991 | | Etotal =878.212 grad(E)=101.606 E(BOND)=289.941 E(ANGL)=407.895 | | E(IMPR)=107.978 E(VDW )=15.468 E(CDIH)=44.953 E(NOE )=11.977 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1744.439 E(kin)=802.633 temperature=1001.000 | | Etotal =941.806 grad(E)=106.872 E(BOND)=317.509 E(ANGL)=425.921 | | E(IMPR)=115.908 E(VDW )=15.300 E(CDIH)=51.669 E(NOE )=15.498 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1718.821 E(kin)=848.182 temperature=1057.806 | | Etotal =870.639 grad(E)=100.080 E(BOND)=299.833 E(ANGL)=389.839 | | E(IMPR)=104.602 E(VDW )=14.077 E(CDIH)=42.383 E(NOE )=19.905 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1700.810 E(kin)=800.687 temperature=998.573 | | Etotal =900.122 grad(E)=102.483 E(BOND)=308.163 E(ANGL)=401.807 | | E(IMPR)=121.007 E(VDW )=13.984 E(CDIH)=34.511 E(NOE )=20.650 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1716.900 E(kin)=790.043 temperature=985.298 | | Etotal =926.857 grad(E)=106.222 E(BOND)=316.050 E(ANGL)=426.315 | | E(IMPR)=115.804 E(VDW )=14.464 E(CDIH)=35.715 E(NOE )=18.510 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1708.014 E(kin)=782.806 temperature=976.272 | | Etotal =925.208 grad(E)=104.650 E(BOND)=304.626 E(ANGL)=414.421 | | E(IMPR)=125.936 E(VDW )=14.029 E(CDIH)=45.205 E(NOE )=20.991 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1716.472 E(kin)=774.531 temperature=965.953 | | Etotal =941.941 grad(E)=106.237 E(BOND)=346.961 E(ANGL)=394.035 | | E(IMPR)=127.901 E(VDW )=13.101 E(CDIH)=37.557 E(NOE )=22.387 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1730.948 E(kin)=828.742 temperature=1033.562 | | Etotal =902.206 grad(E)=103.602 E(BOND)=282.686 E(ANGL)=410.786 | | E(IMPR)=133.860 E(VDW )=13.585 E(CDIH)=30.111 E(NOE )=31.179 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1779.038 E(kin)=810.894 temperature=1011.302 | | Etotal =968.143 grad(E)=111.478 E(BOND)=271.814 E(ANGL)=480.626 | | E(IMPR)=140.402 E(VDW )=12.968 E(CDIH)=37.086 E(NOE )=25.247 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1764.936 E(kin)=780.305 temperature=973.154 | | Etotal =984.631 grad(E)=109.777 E(BOND)=277.947 E(ANGL)=464.514 | | E(IMPR)=164.137 E(VDW )=13.842 E(CDIH)=39.788 E(NOE )=24.402 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1746.334 E(kin)=768.377 temperature=958.277 | | Etotal =977.957 grad(E)=106.698 E(BOND)=299.283 E(ANGL)=458.046 | | E(IMPR)=128.442 E(VDW )=14.817 E(CDIH)=45.651 E(NOE )=31.718 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1732.097 E(kin)=820.533 temperature=1023.323 | | Etotal =911.564 grad(E)=101.703 E(BOND)=304.011 E(ANGL)=418.731 | | E(IMPR)=116.703 E(VDW )=14.473 E(CDIH)=41.426 E(NOE )=16.221 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1695.822 E(kin)=813.173 temperature=1014.144 | | Etotal =882.649 grad(E)=99.310 E(BOND)=304.863 E(ANGL)=385.762 | | E(IMPR)=120.901 E(VDW )=14.281 E(CDIH)=32.988 E(NOE )=23.854 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1699.578 E(kin)=787.287 temperature=981.861 | | Etotal =912.291 grad(E)=102.505 E(BOND)=286.747 E(ANGL)=440.562 | | E(IMPR)=110.640 E(VDW )=15.107 E(CDIH)=36.279 E(NOE )=22.957 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1711.327 E(kin)=812.744 temperature=1013.610 | | Etotal =898.583 grad(E)=101.023 E(BOND)=289.104 E(ANGL)=409.035 | | E(IMPR)=121.950 E(VDW )=14.654 E(CDIH)=38.306 E(NOE )=25.534 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1733.842 E(kin)=810.173 temperature=1010.403 | | Etotal =923.668 grad(E)=101.956 E(BOND)=321.819 E(ANGL)=412.808 | | E(IMPR)=109.853 E(VDW )=15.015 E(CDIH)=42.284 E(NOE )=21.888 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1720.454 E(kin)=830.484 temperature=1035.734 | | Etotal =889.970 grad(E)=100.433 E(BOND)=337.143 E(ANGL)=365.794 | | E(IMPR)=103.824 E(VDW )=15.115 E(CDIH)=47.761 E(NOE )=20.333 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1732.223 E(kin)=786.115 temperature=980.399 | | Etotal =946.108 grad(E)=106.854 E(BOND)=311.321 E(ANGL)=435.841 | | E(IMPR)=118.732 E(VDW )=13.519 E(CDIH)=50.444 E(NOE )=16.251 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1729.528 E(kin)=804.806 temperature=1003.709 | | Etotal =924.722 grad(E)=100.854 E(BOND)=293.993 E(ANGL)=417.989 | | E(IMPR)=125.870 E(VDW )=11.936 E(CDIH)=51.204 E(NOE )=23.731 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1715.251 E(kin)=817.853 temperature=1019.981 | | Etotal =897.397 grad(E)=99.476 E(BOND)=292.137 E(ANGL)=392.735 | | E(IMPR)=131.566 E(VDW )=12.180 E(CDIH)=51.842 E(NOE )=16.937 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1702.834 E(kin)=820.895 temperature=1023.775 | | Etotal =881.939 grad(E)=98.103 E(BOND)=292.863 E(ANGL)=402.460 | | E(IMPR)=106.628 E(VDW )=11.991 E(CDIH)=48.061 E(NOE )=19.937 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1719.066 E(kin)=790.314 temperature=985.636 | | Etotal =928.753 grad(E)=102.867 E(BOND)=310.341 E(ANGL)=418.523 | | E(IMPR)=126.340 E(VDW )=12.920 E(CDIH)=46.006 E(NOE )=14.622 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1701.917 E(kin)=839.325 temperature=1046.760 | | Etotal =862.591 grad(E)=94.188 E(BOND)=302.430 E(ANGL)=394.416 | | E(IMPR)=96.942 E(VDW )=14.060 E(CDIH)=43.198 E(NOE )=11.545 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1717.500 E(kin)=778.315 temperature=970.671 | | Etotal =939.185 grad(E)=107.113 E(BOND)=327.186 E(ANGL)=432.099 | | E(IMPR)=107.815 E(VDW )=14.145 E(CDIH)=38.144 E(NOE )=19.796 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1683.361 E(kin)=814.531 temperature=1015.838 | | Etotal =868.830 grad(E)=96.621 E(BOND)=284.181 E(ANGL)=415.009 | | E(IMPR)=104.297 E(VDW )=15.258 E(CDIH)=36.380 E(NOE )=13.705 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1696.795 E(kin)=830.367 temperature=1035.588 | | Etotal =866.428 grad(E)=102.335 E(BOND)=270.480 E(ANGL)=407.674 | | E(IMPR)=127.071 E(VDW )=14.491 E(CDIH)=31.515 E(NOE )=15.197 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1688.755 E(kin)=800.118 temperature=997.863 | | Etotal =888.637 grad(E)=102.902 E(BOND)=322.506 E(ANGL)=397.486 | | E(IMPR)=103.724 E(VDW )=15.639 E(CDIH)=34.383 E(NOE )=14.899 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1691.089 E(kin)=778.784 temperature=971.257 | | Etotal =912.304 grad(E)=107.648 E(BOND)=288.147 E(ANGL)=444.037 | | E(IMPR)=113.155 E(VDW )=15.401 E(CDIH)=28.512 E(NOE )=23.053 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1683.551 E(kin)=807.831 temperature=1007.482 | | Etotal =875.720 grad(E)=98.451 E(BOND)=295.030 E(ANGL)=429.557 | | E(IMPR)=93.188 E(VDW )=15.177 E(CDIH)=26.872 E(NOE )=15.895 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1709.005 E(kin)=783.607 temperature=977.272 | | Etotal =925.398 grad(E)=102.831 E(BOND)=307.576 E(ANGL)=444.145 | | E(IMPR)=115.486 E(VDW )=14.294 E(CDIH)=30.312 E(NOE )=13.586 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1704.838 E(kin)=772.712 temperature=963.684 | | Etotal =932.125 grad(E)=103.585 E(BOND)=329.096 E(ANGL)=428.981 | | E(IMPR)=109.409 E(VDW )=16.138 E(CDIH)=38.608 E(NOE )=9.893 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1709.126 E(kin)=802.950 temperature=1001.395 | | Etotal =906.176 grad(E)=102.633 E(BOND)=306.035 E(ANGL)=420.919 | | E(IMPR)=107.951 E(VDW )=14.686 E(CDIH)=40.955 E(NOE )=15.631 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1707.242 E(kin)=772.651 temperature=963.608 | | Etotal =934.591 grad(E)=104.320 E(BOND)=301.576 E(ANGL)=466.751 | | E(IMPR)=109.673 E(VDW )=14.522 E(CDIH)=26.902 E(NOE )=15.166 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1713.441 E(kin)=812.311 temperature=1013.069 | | Etotal =901.130 grad(E)=101.917 E(BOND)=342.030 E(ANGL)=399.982 | | E(IMPR)=92.406 E(VDW )=14.106 E(CDIH)=31.582 E(NOE )=21.023 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1728.200 E(kin)=768.642 temperature=958.608 | | Etotal =959.558 grad(E)=103.558 E(BOND)=340.677 E(ANGL)=415.435 | | E(IMPR)=115.441 E(VDW )=13.401 E(CDIH)=33.281 E(NOE )=41.323 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1732.797 E(kin)=796.919 temperature=993.873 | | Etotal =935.878 grad(E)=106.863 E(BOND)=335.996 E(ANGL)=416.622 | | E(IMPR)=98.516 E(VDW )=13.788 E(CDIH)=35.160 E(NOE )=35.796 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1736.255 E(kin)=786.165 temperature=980.462 | | Etotal =950.089 grad(E)=107.177 E(BOND)=345.338 E(ANGL)=404.791 | | E(IMPR)=121.559 E(VDW )=14.932 E(CDIH)=32.302 E(NOE )=31.167 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1710.333 E(kin)=817.136 temperature=1019.087 | | Etotal =893.197 grad(E)=99.708 E(BOND)=311.601 E(ANGL)=413.718 | | E(IMPR)=93.247 E(VDW )=16.185 E(CDIH)=29.024 E(NOE )=29.422 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1714.604 E(kin)=801.933 temperature=1000.126 | | Etotal =912.671 grad(E)=102.104 E(BOND)=317.287 E(ANGL)=404.550 | | E(IMPR)=123.415 E(VDW )=17.225 E(CDIH)=31.637 E(NOE )=18.558 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1711.894 E(kin)=837.904 temperature=1044.988 | | Etotal =873.990 grad(E)=100.689 E(BOND)=326.160 E(ANGL)=378.315 | | E(IMPR)=109.819 E(VDW )=18.209 E(CDIH)=21.885 E(NOE )=19.602 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1694.047 E(kin)=778.318 temperature=970.675 | | Etotal =915.730 grad(E)=105.604 E(BOND)=316.134 E(ANGL)=404.093 | | E(IMPR)=133.424 E(VDW )=17.526 E(CDIH)=20.447 E(NOE )=24.105 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2527.303 E(kin)=824.072 temperature=1027.737 | | Etotal =1703.232 grad(E)=114.869 E(BOND)=319.950 E(ANGL)=380.948 | | E(IMPR)=119.882 E(VDW )=11.923 E(CDIH)=848.167 E(NOE )=22.361 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1672.687 E(kin)=773.997 temperature=965.286 | | Etotal =898.690 grad(E)=81.550 E(BOND)=262.568 E(ANGL)=388.554 | | E(IMPR)=83.298 E(VDW )=12.808 E(CDIH)=35.466 E(NOE )=115.997 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01609 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1677.120 E(kin)=773.997 temperature=965.286 | | Etotal =903.123 grad(E)=81.552 E(BOND)=262.568 E(ANGL)=388.554 | | E(IMPR)=83.298 E(VDW )=17.240 E(CDIH)=35.466 E(NOE )=115.997 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1476.431 E(kin)=731.508 temperature=912.296 | | Etotal =744.923 grad(E)=75.428 E(BOND)=214.781 E(ANGL)=330.592 | | E(IMPR)=74.551 E(VDW )=13.475 E(CDIH)=18.858 E(NOE )=92.666 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01366 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1480.880 E(kin)=731.508 temperature=912.296 | | Etotal =749.372 grad(E)=75.431 E(BOND)=214.781 E(ANGL)=330.592 | | E(IMPR)=74.551 E(VDW )=17.924 E(CDIH)=18.858 E(NOE )=92.666 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1437.195 E(kin)=677.749 temperature=845.251 | | Etotal =759.446 grad(E)=80.371 E(BOND)=203.283 E(ANGL)=347.180 | | E(IMPR)=74.954 E(VDW )=29.864 E(CDIH)=24.247 E(NOE )=79.917 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994413 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1447.663 E(kin)=677.749 temperature=845.251 | | Etotal =769.914 grad(E)=80.370 E(BOND)=203.283 E(ANGL)=347.180 | | E(IMPR)=74.954 E(VDW )=40.332 E(CDIH)=24.247 E(NOE )=79.917 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1369.575 E(kin)=647.506 temperature=807.534 | | Etotal =722.068 grad(E)=81.220 E(BOND)=178.374 E(ANGL)=326.301 | | E(IMPR)=101.142 E(VDW )=24.422 E(CDIH)=20.982 E(NOE )=70.848 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00942 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1377.723 E(kin)=647.506 temperature=807.534 | | Etotal =730.217 grad(E)=81.229 E(BOND)=178.374 E(ANGL)=326.301 | | E(IMPR)=101.142 E(VDW )=32.570 E(CDIH)=20.982 E(NOE )=70.848 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1250.330 E(kin)=594.247 temperature=741.111 | | Etotal =656.083 grad(E)=75.809 E(BOND)=184.001 E(ANGL)=270.401 | | E(IMPR)=74.310 E(VDW )=24.146 E(CDIH)=55.439 E(NOE )=47.786 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988149 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1258.120 E(kin)=594.247 temperature=741.111 | | Etotal =663.874 grad(E)=75.815 E(BOND)=184.001 E(ANGL)=270.401 | | E(IMPR)=74.310 E(VDW )=31.936 E(CDIH)=55.439 E(NOE )=47.786 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1212.275 E(kin)=533.125 temperature=664.885 | | Etotal =679.150 grad(E)=78.204 E(BOND)=203.420 E(ANGL)=282.166 | | E(IMPR)=78.296 E(VDW )=36.389 E(CDIH)=41.304 E(NOE )=37.575 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.949835 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1224.033 E(kin)=533.125 temperature=664.885 | | Etotal =690.908 grad(E)=78.216 E(BOND)=203.420 E(ANGL)=282.166 | | E(IMPR)=78.296 E(VDW )=48.147 E(CDIH)=41.304 E(NOE )=37.575 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1129.882 E(kin)=524.044 temperature=653.559 | | Etotal =605.838 grad(E)=73.963 E(BOND)=162.487 E(ANGL)=267.404 | | E(IMPR)=68.814 E(VDW )=29.681 E(CDIH)=30.211 E(NOE )=47.241 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00547 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1138.718 E(kin)=524.044 temperature=653.559 | | Etotal =614.674 grad(E)=73.988 E(BOND)=162.487 E(ANGL)=267.404 | | E(IMPR)=68.814 E(VDW )=38.518 E(CDIH)=30.211 E(NOE )=47.241 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1104.362 E(kin)=457.846 temperature=571.000 | | Etotal =646.516 grad(E)=81.380 E(BOND)=173.675 E(ANGL)=277.647 | | E(IMPR)=80.429 E(VDW )=34.685 E(CDIH)=24.878 E(NOE )=55.203 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.951667 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1114.351 E(kin)=457.846 temperature=571.000 | | Etotal =656.505 grad(E)=81.374 E(BOND)=173.675 E(ANGL)=277.647 | | E(IMPR)=80.429 E(VDW )=44.674 E(CDIH)=24.878 E(NOE )=55.203 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=998.586 E(kin)=444.904 temperature=554.859 | | Etotal =553.682 grad(E)=71.055 E(BOND)=134.048 E(ANGL)=247.763 | | E(IMPR)=67.546 E(VDW )=22.350 E(CDIH)=11.962 E(NOE )=70.014 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00884 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1003.774 E(kin)=444.904 temperature=554.859 | | Etotal =558.871 grad(E)=71.045 E(BOND)=134.048 E(ANGL)=247.763 | | E(IMPR)=67.546 E(VDW )=27.539 E(CDIH)=11.962 E(NOE )=70.014 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=909.689 E(kin)=419.839 temperature=523.600 | | Etotal =489.849 grad(E)=64.173 E(BOND)=134.202 E(ANGL)=206.424 | | E(IMPR)=46.236 E(VDW )=20.595 E(CDIH)=17.182 E(NOE )=65.210 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04720 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=913.617 E(kin)=419.839 temperature=523.600 | | Etotal =493.778 grad(E)=64.182 E(BOND)=134.202 E(ANGL)=206.424 | | E(IMPR)=46.236 E(VDW )=24.524 E(CDIH)=17.182 E(NOE )=65.210 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=852.506 E(kin)=358.827 temperature=447.510 | | Etotal =493.679 grad(E)=68.263 E(BOND)=135.720 E(ANGL)=217.266 | | E(IMPR)=48.465 E(VDW )=27.306 E(CDIH)=10.837 E(NOE )=54.085 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994466 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=858.294 E(kin)=358.827 temperature=447.510 | | Etotal =499.466 grad(E)=68.269 E(BOND)=135.720 E(ANGL)=217.266 | | E(IMPR)=48.465 E(VDW )=33.094 E(CDIH)=10.837 E(NOE )=54.085 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=756.939 E(kin)=305.986 temperature=381.609 | | Etotal =450.953 grad(E)=61.592 E(BOND)=128.528 E(ANGL)=188.082 | | E(IMPR)=39.533 E(VDW )=23.977 E(CDIH)=23.810 E(NOE )=47.023 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.954022 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=760.816 E(kin)=305.986 temperature=381.609 | | Etotal =454.830 grad(E)=61.603 E(BOND)=128.528 E(ANGL)=188.082 | | E(IMPR)=39.533 E(VDW )=27.854 E(CDIH)=23.810 E(NOE )=47.023 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=668.830 E(kin)=277.248 temperature=345.768 | | Etotal =391.582 grad(E)=57.333 E(BOND)=108.518 E(ANGL)=154.902 | | E(IMPR)=41.724 E(VDW )=16.693 E(CDIH)=15.774 E(NOE )=53.971 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987908 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=670.344 E(kin)=277.248 temperature=345.768 | | Etotal =393.096 grad(E)=57.354 E(BOND)=108.518 E(ANGL)=154.902 | | E(IMPR)=41.724 E(VDW )=18.207 E(CDIH)=15.774 E(NOE )=53.971 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=604.297 E(kin)=254.436 temperature=317.319 | | Etotal =349.861 grad(E)=52.162 E(BOND)=82.787 E(ANGL)=129.731 | | E(IMPR)=38.621 E(VDW )=22.159 E(CDIH)=18.633 E(NOE )=57.929 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05773 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=606.577 E(kin)=254.436 temperature=317.319 | | Etotal =352.141 grad(E)=52.180 E(BOND)=82.787 E(ANGL)=129.731 | | E(IMPR)=38.621 E(VDW )=24.439 E(CDIH)=18.633 E(NOE )=57.929 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.653 E(kin)=192.196 temperature=239.697 | | Etotal =325.457 grad(E)=52.211 E(BOND)=69.468 E(ANGL)=126.788 | | E(IMPR)=34.681 E(VDW )=26.680 E(CDIH)=19.036 E(NOE )=48.803 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958787 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=521.202 E(kin)=192.196 temperature=239.697 | | Etotal =329.005 grad(E)=52.270 E(BOND)=69.468 E(ANGL)=126.788 | | E(IMPR)=34.681 E(VDW )=30.229 E(CDIH)=19.036 E(NOE )=48.803 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=425.362 E(kin)=160.612 temperature=200.306 | | Etotal =264.751 grad(E)=44.065 E(BOND)=55.148 E(ANGL)=98.482 | | E(IMPR)=26.517 E(VDW )=8.379 E(CDIH)=7.386 E(NOE )=68.839 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00153 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=424.257 E(kin)=160.612 temperature=200.306 | | Etotal =263.645 grad(E)=44.042 E(BOND)=55.148 E(ANGL)=98.482 | | E(IMPR)=26.517 E(VDW )=7.274 E(CDIH)=7.386 E(NOE )=68.839 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.263 E(kin)=118.404 temperature=147.667 | | Etotal =225.859 grad(E)=41.011 E(BOND)=50.701 E(ANGL)=74.945 | | E(IMPR)=17.974 E(VDW )=7.346 E(CDIH)=11.421 E(NOE )=63.471 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984449 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.894 E(kin)=118.404 temperature=147.667 | | Etotal =224.489 grad(E)=41.020 E(BOND)=50.701 E(ANGL)=74.945 | | E(IMPR)=17.974 E(VDW )=5.977 E(CDIH)=11.421 E(NOE )=63.471 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.438 E(kin)=80.443 temperature=100.324 | | Etotal =179.995 grad(E)=33.769 E(BOND)=34.053 E(ANGL)=58.533 | | E(IMPR)=10.934 E(VDW )=3.930 E(CDIH)=10.643 E(NOE )=61.901 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00324 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =131.117 grad(E)=3.248 E(BOND)=4.512 E(ANGL)=22.572 | | E(IMPR)=3.878 E(VDW )=28.895 E(CDIH)=10.597 E(NOE )=60.663 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =125.603 grad(E)=1.780 E(BOND)=4.108 E(ANGL)=22.640 | | E(IMPR)=3.496 E(VDW )=24.953 E(CDIH)=10.371 E(NOE )=60.036 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =123.422 grad(E)=1.311 E(BOND)=4.235 E(ANGL)=22.619 | | E(IMPR)=3.283 E(VDW )=23.501 E(CDIH)=10.349 E(NOE )=59.433 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =121.969 grad(E)=1.856 E(BOND)=3.871 E(ANGL)=22.273 | | E(IMPR)=3.137 E(VDW )=22.351 E(CDIH)=10.594 E(NOE )=59.742 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =120.058 grad(E)=1.453 E(BOND)=4.024 E(ANGL)=21.589 | | E(IMPR)=3.005 E(VDW )=21.239 E(CDIH)=11.083 E(NOE )=59.118 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =118.473 grad(E)=0.931 E(BOND)=4.144 E(ANGL)=21.048 | | E(IMPR)=3.271 E(VDW )=20.772 E(CDIH)=11.327 E(NOE )=57.911 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =117.657 grad(E)=1.047 E(BOND)=4.149 E(ANGL)=21.022 | | E(IMPR)=3.157 E(VDW )=20.238 E(CDIH)=11.330 E(NOE )=57.762 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =116.858 grad(E)=1.017 E(BOND)=4.087 E(ANGL)=21.210 | | E(IMPR)=3.173 E(VDW )=19.005 E(CDIH)=11.514 E(NOE )=57.868 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =116.235 grad(E)=0.975 E(BOND)=4.057 E(ANGL)=21.012 | | E(IMPR)=3.235 E(VDW )=18.586 E(CDIH)=12.247 E(NOE )=57.098 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =115.572 grad(E)=0.785 E(BOND)=3.944 E(ANGL)=20.294 | | E(IMPR)=3.199 E(VDW )=18.921 E(CDIH)=12.468 E(NOE )=56.747 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =115.126 grad(E)=0.739 E(BOND)=3.867 E(ANGL)=19.957 | | E(IMPR)=3.042 E(VDW )=18.879 E(CDIH)=11.868 E(NOE )=57.514 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.672 grad(E)=0.546 E(BOND)=3.851 E(ANGL)=20.315 | | E(IMPR)=3.016 E(VDW )=18.557 E(CDIH)=11.244 E(NOE )=57.689 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.328 grad(E)=0.602 E(BOND)=3.839 E(ANGL)=20.330 | | E(IMPR)=3.032 E(VDW )=18.345 E(CDIH)=11.535 E(NOE )=57.247 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =114.077 grad(E)=0.537 E(BOND)=3.773 E(ANGL)=20.340 | | E(IMPR)=3.058 E(VDW )=18.166 E(CDIH)=11.771 E(NOE )=56.969 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =113.831 grad(E)=0.571 E(BOND)=3.766 E(ANGL)=20.058 | | E(IMPR)=2.906 E(VDW )=18.089 E(CDIH)=11.810 E(NOE )=57.202 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.580 grad(E)=0.469 E(BOND)=3.940 E(ANGL)=20.153 | | E(IMPR)=3.001 E(VDW )=17.742 E(CDIH)=11.935 E(NOE )=56.808 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =113.396 grad(E)=0.468 E(BOND)=4.054 E(ANGL)=20.438 | | E(IMPR)=3.019 E(VDW )=17.582 E(CDIH)=11.740 E(NOE )=56.564 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =113.176 grad(E)=0.624 E(BOND)=3.832 E(ANGL)=20.268 | | E(IMPR)=3.019 E(VDW )=17.848 E(CDIH)=11.490 E(NOE )=56.718 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =112.912 grad(E)=0.601 E(BOND)=3.597 E(ANGL)=20.183 | | E(IMPR)=3.053 E(VDW )=17.561 E(CDIH)=11.758 E(NOE )=56.759 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =112.623 grad(E)=0.683 E(BOND)=3.619 E(ANGL)=20.173 | | E(IMPR)=3.092 E(VDW )=17.316 E(CDIH)=12.104 E(NOE )=56.319 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =112.371 grad(E)=0.571 E(BOND)=3.711 E(ANGL)=20.559 | | E(IMPR)=3.052 E(VDW )=17.214 E(CDIH)=11.810 E(NOE )=56.025 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =112.182 grad(E)=0.428 E(BOND)=3.732 E(ANGL)=20.438 | | E(IMPR)=3.072 E(VDW )=16.964 E(CDIH)=11.803 E(NOE )=56.173 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =112.055 grad(E)=0.368 E(BOND)=3.871 E(ANGL)=20.408 | | E(IMPR)=3.136 E(VDW )=17.095 E(CDIH)=11.921 E(NOE )=55.623 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.975 grad(E)=0.284 E(BOND)=3.824 E(ANGL)=20.305 | | E(IMPR)=3.104 E(VDW )=17.149 E(CDIH)=12.065 E(NOE )=55.528 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =111.861 grad(E)=0.367 E(BOND)=3.674 E(ANGL)=20.181 | | E(IMPR)=3.086 E(VDW )=17.187 E(CDIH)=12.158 E(NOE )=55.575 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.699 grad(E)=0.334 E(BOND)=3.625 E(ANGL)=20.027 | | E(IMPR)=3.040 E(VDW )=17.221 E(CDIH)=12.198 E(NOE )=55.587 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =111.578 grad(E)=0.358 E(BOND)=3.667 E(ANGL)=20.008 | | E(IMPR)=3.009 E(VDW )=17.195 E(CDIH)=12.199 E(NOE )=55.499 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =111.501 grad(E)=0.181 E(BOND)=3.750 E(ANGL)=19.871 | | E(IMPR)=2.992 E(VDW )=17.142 E(CDIH)=12.341 E(NOE )=55.404 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =111.449 grad(E)=0.236 E(BOND)=3.735 E(ANGL)=19.753 | | E(IMPR)=2.977 E(VDW )=17.175 E(CDIH)=12.603 E(NOE )=55.205 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =111.411 grad(E)=0.166 E(BOND)=3.781 E(ANGL)=19.744 | | E(IMPR)=2.978 E(VDW )=17.161 E(CDIH)=12.685 E(NOE )=55.061 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =111.383 grad(E)=0.156 E(BOND)=3.781 E(ANGL)=19.930 | | E(IMPR)=2.978 E(VDW )=17.068 E(CDIH)=12.556 E(NOE )=55.071 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =111.367 grad(E)=0.136 E(BOND)=3.750 E(ANGL)=19.994 | | E(IMPR)=2.970 E(VDW )=17.020 E(CDIH)=12.473 E(NOE )=55.160 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =111.345 grad(E)=0.150 E(BOND)=3.756 E(ANGL)=19.924 | | E(IMPR)=2.987 E(VDW )=17.018 E(CDIH)=12.437 E(NOE )=55.223 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =111.309 grad(E)=0.204 E(BOND)=3.778 E(ANGL)=19.944 | | E(IMPR)=2.993 E(VDW )=17.024 E(CDIH)=12.533 E(NOE )=55.036 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =111.265 grad(E)=0.242 E(BOND)=3.792 E(ANGL)=19.970 | | E(IMPR)=3.023 E(VDW )=16.963 E(CDIH)=12.568 E(NOE )=54.949 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =111.200 grad(E)=0.201 E(BOND)=3.861 E(ANGL)=20.213 | | E(IMPR)=3.028 E(VDW )=16.810 E(CDIH)=12.464 E(NOE )=54.825 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =111.143 grad(E)=0.280 E(BOND)=3.842 E(ANGL)=20.122 | | E(IMPR)=3.018 E(VDW )=16.745 E(CDIH)=12.451 E(NOE )=54.966 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =111.081 grad(E)=0.296 E(BOND)=3.775 E(ANGL)=19.901 | | E(IMPR)=3.004 E(VDW )=16.908 E(CDIH)=12.383 E(NOE )=55.110 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =111.037 grad(E)=0.195 E(BOND)=3.666 E(ANGL)=19.752 | | E(IMPR)=2.973 E(VDW )=16.971 E(CDIH)=12.335 E(NOE )=55.340 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.979 grad(E)=0.330 E(BOND)=3.663 E(ANGL)=19.726 | | E(IMPR)=2.938 E(VDW )=16.897 E(CDIH)=12.274 E(NOE )=55.482 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.062 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.062 E(NOE)= 40.589 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.819926E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.090 Energy= 0.015 C= 1.000 Equil= -70.065 Delta= -6.975 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.005 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.757 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.897 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.89727 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.366963E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.511 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.510989 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.367 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.367276 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_29.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_29.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 30.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 957216255. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.20131 -0.39001 0.24372 ang. mom. [amu A/ps] : -32154.21625 23224.62077 -66706.77954 kin. ener. [Kcal/mol] : 8.10206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1581.742 E(kin)=802.214 temperature=1000.477 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1935.758 E(kin)=789.007 temperature=984.006 | | Etotal =1146.751 grad(E)=62.477 E(BOND)=222.051 E(ANGL)=394.211 | | E(IMPR)=98.639 E(VDW )=11.504 E(CDIH)=157.632 E(NOE )=262.714 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1878.766 E(kin)=825.028 temperature=1028.929 | | Etotal =1053.738 grad(E)=58.971 E(BOND)=198.509 E(ANGL)=434.867 | | E(IMPR)=54.330 E(VDW )=14.037 E(CDIH)=136.235 E(NOE )=215.760 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1818.203 E(kin)=782.298 temperature=975.638 | | Etotal =1035.905 grad(E)=62.045 E(BOND)=270.160 E(ANGL)=344.797 | | E(IMPR)=112.758 E(VDW )=16.867 E(CDIH)=119.529 E(NOE )=171.794 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1750.675 E(kin)=765.249 temperature=954.377 | | Etotal =985.426 grad(E)=59.391 E(BOND)=214.685 E(ANGL)=375.618 | | E(IMPR)=94.083 E(VDW )=19.119 E(CDIH)=106.520 E(NOE )=175.401 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1749.970 E(kin)=803.084 temperature=1001.563 | | Etotal =946.885 grad(E)=59.195 E(BOND)=218.615 E(ANGL)=331.594 | | E(IMPR)=90.586 E(VDW )=15.964 E(CDIH)=117.459 E(NOE )=172.667 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1680.525 E(kin)=829.655 temperature=1034.699 | | Etotal =850.870 grad(E)=57.594 E(BOND)=196.652 E(ANGL)=333.392 | | E(IMPR)=78.958 E(VDW )=16.414 E(CDIH)=84.747 E(NOE )=140.708 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1669.764 E(kin)=800.932 temperature=998.878 | | Etotal =868.832 grad(E)=59.148 E(BOND)=188.316 E(ANGL)=366.482 | | E(IMPR)=85.157 E(VDW )=16.057 E(CDIH)=88.299 E(NOE )=124.522 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1729.488 E(kin)=795.479 temperature=992.078 | | Etotal =934.009 grad(E)=60.656 E(BOND)=231.913 E(ANGL)=362.963 | | E(IMPR)=67.936 E(VDW )=17.036 E(CDIH)=82.855 E(NOE )=171.305 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1723.476 E(kin)=801.403 temperature=999.466 | | Etotal =922.073 grad(E)=56.550 E(BOND)=198.362 E(ANGL)=361.261 | | E(IMPR)=87.536 E(VDW )=16.885 E(CDIH)=63.362 E(NOE )=194.667 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1775.888 E(kin)=771.769 temperature=962.507 | | Etotal =1004.119 grad(E)=59.336 E(BOND)=205.890 E(ANGL)=394.689 | | E(IMPR)=102.147 E(VDW )=15.929 E(CDIH)=71.206 E(NOE )=214.258 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1799.188 E(kin)=826.436 temperature=1030.685 | | Etotal =972.753 grad(E)=59.027 E(BOND)=203.684 E(ANGL)=384.038 | | E(IMPR)=73.281 E(VDW )=15.175 E(CDIH)=71.542 E(NOE )=225.033 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1786.486 E(kin)=783.409 temperature=977.024 | | Etotal =1003.077 grad(E)=61.338 E(BOND)=202.970 E(ANGL)=435.479 | | E(IMPR)=98.303 E(VDW )=14.408 E(CDIH)=61.348 E(NOE )=190.569 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1702.661 E(kin)=846.099 temperature=1055.207 | | Etotal =856.562 grad(E)=57.376 E(BOND)=188.967 E(ANGL)=334.877 | | E(IMPR)=102.189 E(VDW )=13.828 E(CDIH)=56.534 E(NOE )=160.167 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1675.227 E(kin)=805.993 temperature=1005.189 | | Etotal =869.234 grad(E)=56.326 E(BOND)=213.433 E(ANGL)=341.859 | | E(IMPR)=93.648 E(VDW )=15.490 E(CDIH)=48.943 E(NOE )=155.862 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1723.842 E(kin)=866.664 temperature=1080.856 | | Etotal =857.178 grad(E)=54.104 E(BOND)=182.329 E(ANGL)=350.307 | | E(IMPR)=84.657 E(VDW )=17.808 E(CDIH)=60.993 E(NOE )=161.083 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1686.308 E(kin)=820.623 temperature=1023.436 | | Etotal =865.684 grad(E)=55.145 E(BOND)=211.108 E(ANGL)=318.509 | | E(IMPR)=92.353 E(VDW )=18.510 E(CDIH)=73.024 E(NOE )=152.181 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1722.191 E(kin)=782.819 temperature=976.289 | | Etotal =939.372 grad(E)=59.761 E(BOND)=234.404 E(ANGL)=382.237 | | E(IMPR)=86.389 E(VDW )=23.819 E(CDIH)=84.236 E(NOE )=128.287 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1713.016 E(kin)=821.190 temperature=1024.143 | | Etotal =891.826 grad(E)=55.472 E(BOND)=194.350 E(ANGL)=379.449 | | E(IMPR)=81.779 E(VDW )=23.013 E(CDIH)=89.892 E(NOE )=123.344 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1681.770 E(kin)=844.159 temperature=1052.789 | | Etotal =837.611 grad(E)=58.112 E(BOND)=206.793 E(ANGL)=357.384 | | E(IMPR)=79.567 E(VDW )=24.699 E(CDIH)=52.358 E(NOE )=116.809 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1615.962 E(kin)=833.054 temperature=1038.939 | | Etotal =782.908 grad(E)=57.665 E(BOND)=200.497 E(ANGL)=336.027 | | E(IMPR)=105.420 E(VDW )=24.763 E(CDIH)=42.149 E(NOE )=74.051 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1534.730 E(kin)=803.707 temperature=1002.339 | | Etotal =731.023 grad(E)=53.711 E(BOND)=179.505 E(ANGL)=316.138 | | E(IMPR)=85.037 E(VDW )=25.219 E(CDIH)=84.240 E(NOE )=40.883 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1520.490 E(kin)=825.486 temperature=1029.500 | | Etotal =695.005 grad(E)=55.465 E(BOND)=183.094 E(ANGL)=321.111 | | E(IMPR)=73.573 E(VDW )=23.103 E(CDIH)=66.673 E(NOE )=27.451 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1529.424 E(kin)=811.435 temperature=1011.977 | | Etotal =717.989 grad(E)=55.500 E(BOND)=187.010 E(ANGL)=332.837 | | E(IMPR)=93.158 E(VDW )=21.584 E(CDIH)=64.194 E(NOE )=19.206 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1570.169 E(kin)=806.897 temperature=1006.317 | | Etotal =763.272 grad(E)=54.952 E(BOND)=191.356 E(ANGL)=340.601 | | E(IMPR)=99.226 E(VDW )=19.279 E(CDIH)=85.747 E(NOE )=27.063 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1653.648 E(kin)=849.317 temperature=1059.221 | | Etotal =804.331 grad(E)=54.931 E(BOND)=203.853 E(ANGL)=366.537 | | E(IMPR)=89.133 E(VDW )=22.215 E(CDIH)=84.617 E(NOE )=37.975 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1579.444 E(kin)=826.680 temperature=1030.989 | | Etotal =752.764 grad(E)=59.381 E(BOND)=216.041 E(ANGL)=345.604 | | E(IMPR)=88.104 E(VDW )=23.303 E(CDIH)=62.804 E(NOE )=16.908 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1532.225 E(kin)=801.260 temperature=999.288 | | Etotal =730.965 grad(E)=56.868 E(BOND)=215.650 E(ANGL)=341.265 | | E(IMPR)=70.883 E(VDW )=24.885 E(CDIH)=51.011 E(NOE )=27.272 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1547.495 E(kin)=819.432 temperature=1021.950 | | Etotal =728.063 grad(E)=55.371 E(BOND)=195.875 E(ANGL)=365.487 | | E(IMPR)=63.141 E(VDW )=26.231 E(CDIH)=55.761 E(NOE )=21.568 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1563.045 E(kin)=827.282 temperature=1031.741 | | Etotal =735.763 grad(E)=54.313 E(BOND)=213.117 E(ANGL)=352.734 | | E(IMPR)=79.194 E(VDW )=25.209 E(CDIH)=33.842 E(NOE )=31.667 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1528.958 E(kin)=786.736 temperature=981.173 | | Etotal =742.223 grad(E)=54.189 E(BOND)=219.626 E(ANGL)=329.124 | | E(IMPR)=109.053 E(VDW )=26.745 E(CDIH)=29.716 E(NOE )=27.960 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1551.581 E(kin)=764.967 temperature=954.024 | | Etotal =786.614 grad(E)=55.673 E(BOND)=226.776 E(ANGL)=368.881 | | E(IMPR)=88.680 E(VDW )=29.443 E(CDIH)=35.552 E(NOE )=37.282 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1579.445 E(kin)=780.964 temperature=973.975 | | Etotal =798.481 grad(E)=59.279 E(BOND)=206.859 E(ANGL)=376.006 | | E(IMPR)=85.491 E(VDW )=28.024 E(CDIH)=41.822 E(NOE )=60.279 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1584.366 E(kin)=817.942 temperature=1020.093 | | Etotal =766.424 grad(E)=56.678 E(BOND)=196.534 E(ANGL)=327.976 | | E(IMPR)=107.085 E(VDW )=28.599 E(CDIH)=32.044 E(NOE )=74.185 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1582.230 E(kin)=776.222 temperature=968.061 | | Etotal =806.008 grad(E)=59.208 E(BOND)=218.456 E(ANGL)=368.438 | | E(IMPR)=105.495 E(VDW )=27.661 E(CDIH)=37.609 E(NOE )=48.348 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1613.367 E(kin)=791.154 temperature=986.684 | | Etotal =822.213 grad(E)=59.886 E(BOND)=224.350 E(ANGL)=390.810 | | E(IMPR)=103.023 E(VDW )=31.057 E(CDIH)=38.589 E(NOE )=34.383 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1579.099 E(kin)=813.078 temperature=1014.026 | | Etotal =766.020 grad(E)=57.842 E(BOND)=221.761 E(ANGL)=353.838 | | E(IMPR)=83.218 E(VDW )=32.232 E(CDIH)=37.748 E(NOE )=37.224 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1575.798 E(kin)=810.846 temperature=1011.242 | | Etotal =764.952 grad(E)=57.404 E(BOND)=233.744 E(ANGL)=334.532 | | E(IMPR)=86.020 E(VDW )=32.246 E(CDIH)=36.061 E(NOE )=42.350 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1543.045 E(kin)=812.037 temperature=1012.728 | | Etotal =731.008 grad(E)=57.140 E(BOND)=184.127 E(ANGL)=371.893 | | E(IMPR)=77.845 E(VDW )=28.149 E(CDIH)=34.007 E(NOE )=34.986 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1579.886 E(kin)=802.747 temperature=1001.142 | | Etotal =777.139 grad(E)=57.941 E(BOND)=196.539 E(ANGL)=373.645 | | E(IMPR)=100.523 E(VDW )=27.532 E(CDIH)=37.488 E(NOE )=41.411 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1592.886 E(kin)=802.875 temperature=1001.302 | | Etotal =790.011 grad(E)=58.558 E(BOND)=210.056 E(ANGL)=383.793 | | E(IMPR)=94.488 E(VDW )=27.505 E(CDIH)=30.740 E(NOE )=43.429 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1562.656 E(kin)=762.285 temperature=950.680 | | Etotal =800.370 grad(E)=59.437 E(BOND)=222.785 E(ANGL)=368.195 | | E(IMPR)=86.061 E(VDW )=31.996 E(CDIH)=32.591 E(NOE )=58.743 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1602.716 E(kin)=807.834 temperature=1007.486 | | Etotal =794.881 grad(E)=58.121 E(BOND)=224.557 E(ANGL)=391.449 | | E(IMPR)=89.643 E(VDW )=35.414 E(CDIH)=36.983 E(NOE )=16.835 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1629.850 E(kin)=800.727 temperature=998.623 | | Etotal =829.123 grad(E)=59.471 E(BOND)=224.714 E(ANGL)=398.433 | | E(IMPR)=86.169 E(VDW )=40.270 E(CDIH)=44.150 E(NOE )=35.387 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1603.623 E(kin)=796.099 temperature=992.851 | | Etotal =807.523 grad(E)=54.995 E(BOND)=201.847 E(ANGL)=412.557 | | E(IMPR)=84.379 E(VDW )=42.582 E(CDIH)=50.486 E(NOE )=15.673 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1625.568 E(kin)=854.465 temperature=1065.642 | | Etotal =771.102 grad(E)=55.872 E(BOND)=190.701 E(ANGL)=358.733 | | E(IMPR)=110.801 E(VDW )=42.086 E(CDIH)=47.467 E(NOE )=21.315 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1608.976 E(kin)=789.983 temperature=985.223 | | Etotal =818.994 grad(E)=60.968 E(BOND)=232.263 E(ANGL)=386.604 | | E(IMPR)=87.615 E(VDW )=37.092 E(CDIH)=47.612 E(NOE )=27.809 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1594.690 E(kin)=774.906 temperature=966.420 | | Etotal =819.784 grad(E)=60.318 E(BOND)=228.079 E(ANGL)=404.599 | | E(IMPR)=87.223 E(VDW )=30.910 E(CDIH)=44.875 E(NOE )=24.097 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1641.425 E(kin)=818.925 temperature=1021.318 | | Etotal =822.500 grad(E)=60.274 E(BOND)=224.287 E(ANGL)=380.436 | | E(IMPR)=107.856 E(VDW )=24.918 E(CDIH)=33.396 E(NOE )=51.607 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1595.867 E(kin)=848.663 temperature=1058.406 | | Etotal =747.204 grad(E)=54.575 E(BOND)=199.578 E(ANGL)=376.716 | | E(IMPR)=85.616 E(VDW )=21.488 E(CDIH)=39.460 E(NOE )=24.346 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1631.317 E(kin)=718.575 temperature=896.167 | | Etotal =912.742 grad(E)=62.551 E(BOND)=245.933 E(ANGL)=449.087 | | E(IMPR)=101.440 E(VDW )=21.416 E(CDIH)=57.087 E(NOE )=37.778 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1613.958 E(kin)=823.524 temperature=1027.054 | | Etotal =790.434 grad(E)=58.642 E(BOND)=222.781 E(ANGL)=388.536 | | E(IMPR)=83.823 E(VDW )=19.413 E(CDIH)=41.869 E(NOE )=34.012 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1631.264 E(kin)=833.040 temperature=1038.922 | | Etotal =798.223 grad(E)=60.010 E(BOND)=200.433 E(ANGL)=388.880 | | E(IMPR)=114.642 E(VDW )=18.375 E(CDIH)=45.382 E(NOE )=30.511 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1631.248 E(kin)=818.810 temperature=1021.174 | | Etotal =812.439 grad(E)=61.617 E(BOND)=254.840 E(ANGL)=376.036 | | E(IMPR)=79.926 E(VDW )=16.653 E(CDIH)=55.792 E(NOE )=29.191 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1602.492 E(kin)=815.470 temperature=1017.010 | | Etotal =787.022 grad(E)=60.744 E(BOND)=227.378 E(ANGL)=387.450 | | E(IMPR)=85.817 E(VDW )=19.312 E(CDIH)=45.820 E(NOE )=21.245 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1580.312 E(kin)=813.814 temperature=1014.944 | | Etotal =766.498 grad(E)=60.146 E(BOND)=220.552 E(ANGL)=376.764 | | E(IMPR)=86.414 E(VDW )=21.349 E(CDIH)=42.855 E(NOE )=18.563 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1563.721 E(kin)=818.629 temperature=1020.948 | | Etotal =745.092 grad(E)=59.589 E(BOND)=233.514 E(ANGL)=350.560 | | E(IMPR)=68.460 E(VDW )=23.086 E(CDIH)=49.053 E(NOE )=20.420 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1598.461 E(kin)=775.737 temperature=967.456 | | Etotal =822.725 grad(E)=61.708 E(BOND)=237.144 E(ANGL)=398.239 | | E(IMPR)=94.364 E(VDW )=22.572 E(CDIH)=53.482 E(NOE )=16.923 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1596.512 E(kin)=766.943 temperature=956.489 | | Etotal =829.569 grad(E)=64.669 E(BOND)=277.271 E(ANGL)=378.715 | | E(IMPR)=89.420 E(VDW )=22.195 E(CDIH)=40.782 E(NOE )=21.186 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1603.392 E(kin)=789.889 temperature=985.106 | | Etotal =813.503 grad(E)=62.164 E(BOND)=235.028 E(ANGL)=393.555 | | E(IMPR)=86.125 E(VDW )=21.886 E(CDIH)=52.225 E(NOE )=24.685 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1656.347 E(kin)=790.638 temperature=986.041 | | Etotal =865.708 grad(E)=62.514 E(BOND)=243.394 E(ANGL)=423.324 | | E(IMPR)=89.161 E(VDW )=23.756 E(CDIH)=42.671 E(NOE )=43.403 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1624.839 E(kin)=793.721 temperature=989.885 | | Etotal =831.119 grad(E)=61.516 E(BOND)=253.111 E(ANGL)=392.219 | | E(IMPR)=75.801 E(VDW )=24.391 E(CDIH)=49.492 E(NOE )=36.105 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1600.685 E(kin)=787.491 temperature=982.115 | | Etotal =813.194 grad(E)=57.906 E(BOND)=226.045 E(ANGL)=391.426 | | E(IMPR)=95.286 E(VDW )=21.460 E(CDIH)=55.374 E(NOE )=23.602 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1594.237 E(kin)=812.207 temperature=1012.939 | | Etotal =782.031 grad(E)=59.984 E(BOND)=242.538 E(ANGL)=378.836 | | E(IMPR)=85.006 E(VDW )=21.194 E(CDIH)=39.937 E(NOE )=14.519 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1619.654 E(kin)=779.172 temperature=971.740 | | Etotal =840.482 grad(E)=61.191 E(BOND)=247.995 E(ANGL)=417.233 | | E(IMPR)=74.978 E(VDW )=20.803 E(CDIH)=57.806 E(NOE )=21.666 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1614.042 E(kin)=799.177 temperature=996.690 | | Etotal =814.865 grad(E)=60.296 E(BOND)=218.299 E(ANGL)=424.274 | | E(IMPR)=81.953 E(VDW )=20.416 E(CDIH)=57.913 E(NOE )=12.009 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1608.101 E(kin)=812.978 temperature=1013.901 | | Etotal =795.123 grad(E)=61.114 E(BOND)=251.940 E(ANGL)=400.922 | | E(IMPR)=65.106 E(VDW )=19.177 E(CDIH)=42.023 E(NOE )=15.954 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1633.868 E(kin)=799.500 temperature=997.093 | | Etotal =834.368 grad(E)=62.117 E(BOND)=244.636 E(ANGL)=405.406 | | E(IMPR)=100.822 E(VDW )=20.431 E(CDIH)=30.448 E(NOE )=32.624 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1616.461 E(kin)=855.133 temperature=1066.475 | | Etotal =761.327 grad(E)=59.885 E(BOND)=228.938 E(ANGL)=347.451 | | E(IMPR)=82.549 E(VDW )=21.247 E(CDIH)=38.178 E(NOE )=42.965 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1614.975 E(kin)=834.536 temperature=1040.787 | | Etotal =780.439 grad(E)=61.746 E(BOND)=253.402 E(ANGL)=351.884 | | E(IMPR)=76.088 E(VDW )=21.115 E(CDIH)=35.261 E(NOE )=42.688 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1610.443 E(kin)=842.446 temperature=1050.652 | | Etotal =767.998 grad(E)=59.797 E(BOND)=241.846 E(ANGL)=360.260 | | E(IMPR)=103.612 E(VDW )=20.907 E(CDIH)=24.801 E(NOE )=16.573 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1599.354 E(kin)=786.040 temperature=980.306 | | Etotal =813.314 grad(E)=62.384 E(BOND)=267.766 E(ANGL)=376.098 | | E(IMPR)=86.117 E(VDW )=20.836 E(CDIH)=36.721 E(NOE )=25.776 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1623.729 E(kin)=788.408 temperature=983.259 | | Etotal =835.321 grad(E)=62.059 E(BOND)=239.954 E(ANGL)=427.056 | | E(IMPR)=81.634 E(VDW )=20.955 E(CDIH)=41.827 E(NOE )=23.895 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1638.340 E(kin)=805.500 temperature=1004.576 | | Etotal =832.839 grad(E)=60.766 E(BOND)=243.483 E(ANGL)=431.408 | | E(IMPR)=73.947 E(VDW )=19.211 E(CDIH)=49.805 E(NOE )=14.986 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1635.818 E(kin)=816.322 temperature=1018.072 | | Etotal =819.496 grad(E)=60.374 E(BOND)=260.399 E(ANGL)=386.586 | | E(IMPR)=82.681 E(VDW )=19.918 E(CDIH)=46.943 E(NOE )=22.968 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1609.457 E(kin)=837.307 temperature=1044.243 | | Etotal =772.150 grad(E)=61.120 E(BOND)=229.101 E(ANGL)=385.722 | | E(IMPR)=85.370 E(VDW )=19.829 E(CDIH)=37.297 E(NOE )=14.831 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1618.290 E(kin)=805.699 temperature=1004.823 | | Etotal =812.591 grad(E)=60.186 E(BOND)=260.674 E(ANGL)=369.721 | | E(IMPR)=101.384 E(VDW )=17.714 E(CDIH)=34.564 E(NOE )=28.534 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1593.455 E(kin)=779.099 temperature=971.649 | | Etotal =814.356 grad(E)=61.671 E(BOND)=249.287 E(ANGL)=399.074 | | E(IMPR)=85.347 E(VDW )=17.373 E(CDIH)=21.026 E(NOE )=42.248 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1565.132 E(kin)=796.207 temperature=992.986 | | Etotal =768.925 grad(E)=56.569 E(BOND)=197.404 E(ANGL)=397.807 | | E(IMPR)=105.384 E(VDW )=18.703 E(CDIH)=21.164 E(NOE )=28.463 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1628.262 E(kin)=806.937 temperature=1006.367 | | Etotal =821.325 grad(E)=61.310 E(BOND)=260.821 E(ANGL)=373.601 | | E(IMPR)=110.458 E(VDW )=16.638 E(CDIH)=33.319 E(NOE )=26.488 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1640.438 E(kin)=820.566 temperature=1023.365 | | Etotal =819.871 grad(E)=62.135 E(BOND)=256.674 E(ANGL)=416.339 | | E(IMPR)=68.976 E(VDW )=17.931 E(CDIH)=36.568 E(NOE )=23.383 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1612.186 E(kin)=822.681 temperature=1026.003 | | Etotal =789.505 grad(E)=60.459 E(BOND)=264.132 E(ANGL)=363.308 | | E(IMPR)=86.201 E(VDW )=18.433 E(CDIH)=29.854 E(NOE )=27.576 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1615.623 E(kin)=808.075 temperature=1007.786 | | Etotal =807.548 grad(E)=62.520 E(BOND)=277.803 E(ANGL)=362.412 | | E(IMPR)=87.335 E(VDW )=19.947 E(CDIH)=31.926 E(NOE )=28.126 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1630.101 E(kin)=838.971 temperature=1046.319 | | Etotal =791.129 grad(E)=62.104 E(BOND)=243.841 E(ANGL)=396.904 | | E(IMPR)=81.177 E(VDW )=19.883 E(CDIH)=33.131 E(NOE )=16.194 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1577.752 E(kin)=793.791 temperature=989.972 | | Etotal =783.961 grad(E)=63.006 E(BOND)=270.432 E(ANGL)=372.085 | | E(IMPR)=82.540 E(VDW )=18.931 E(CDIH)=23.865 E(NOE )=16.108 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1565.527 E(kin)=853.757 temperature=1064.758 | | Etotal =711.771 grad(E)=58.207 E(BOND)=226.591 E(ANGL)=349.067 | | E(IMPR)=83.926 E(VDW )=17.669 E(CDIH)=24.423 E(NOE )=10.095 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1582.798 E(kin)=804.128 temperature=1002.864 | | Etotal =778.670 grad(E)=61.464 E(BOND)=214.807 E(ANGL)=391.899 | | E(IMPR)=109.662 E(VDW )=17.162 E(CDIH)=25.798 E(NOE )=19.342 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1574.589 E(kin)=798.651 temperature=996.033 | | Etotal =775.938 grad(E)=62.534 E(BOND)=240.413 E(ANGL)=379.665 | | E(IMPR)=75.534 E(VDW )=18.174 E(CDIH)=27.929 E(NOE )=34.223 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1629.213 E(kin)=785.509 temperature=979.644 | | Etotal =843.703 grad(E)=63.396 E(BOND)=224.864 E(ANGL)=436.584 | | E(IMPR)=86.029 E(VDW )=19.345 E(CDIH)=52.700 E(NOE )=24.182 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1614.426 E(kin)=839.768 temperature=1047.313 | | Etotal =774.658 grad(E)=60.502 E(BOND)=243.598 E(ANGL)=383.501 | | E(IMPR)=62.997 E(VDW )=19.859 E(CDIH)=49.115 E(NOE )=15.587 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1608.220 E(kin)=804.290 temperature=1003.066 | | Etotal =803.930 grad(E)=61.957 E(BOND)=263.055 E(ANGL)=394.375 | | E(IMPR)=63.752 E(VDW )=18.197 E(CDIH)=41.239 E(NOE )=23.311 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1590.232 E(kin)=828.577 temperature=1033.355 | | Etotal =761.655 grad(E)=61.687 E(BOND)=247.477 E(ANGL)=348.427 | | E(IMPR)=82.038 E(VDW )=16.978 E(CDIH)=36.252 E(NOE )=30.484 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1605.724 E(kin)=832.821 temperature=1038.648 | | Etotal =772.903 grad(E)=62.921 E(BOND)=264.017 E(ANGL)=350.481 | | E(IMPR)=84.343 E(VDW )=15.850 E(CDIH)=46.355 E(NOE )=11.857 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1602.350 E(kin)=803.857 temperature=1002.526 | | Etotal =798.493 grad(E)=61.220 E(BOND)=259.104 E(ANGL)=391.602 | | E(IMPR)=80.161 E(VDW )=16.062 E(CDIH)=34.762 E(NOE )=16.802 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1579.342 E(kin)=843.196 temperature=1051.588 | | Etotal =736.146 grad(E)=59.714 E(BOND)=237.352 E(ANGL)=339.587 | | E(IMPR)=93.519 E(VDW )=16.617 E(CDIH)=26.875 E(NOE )=22.195 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1573.237 E(kin)=815.484 temperature=1017.026 | | Etotal =757.754 grad(E)=62.134 E(BOND)=239.928 E(ANGL)=363.510 | | E(IMPR)=82.332 E(VDW )=15.560 E(CDIH)=40.780 E(NOE )=15.643 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1573.863 E(kin)=745.035 temperature=929.167 | | Etotal =828.828 grad(E)=63.196 E(BOND)=279.474 E(ANGL)=388.713 | | E(IMPR)=89.019 E(VDW )=14.590 E(CDIH)=38.164 E(NOE )=18.868 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1601.506 E(kin)=827.442 temperature=1031.940 | | Etotal =774.064 grad(E)=62.749 E(BOND)=250.388 E(ANGL)=391.674 | | E(IMPR)=67.267 E(VDW )=15.084 E(CDIH)=30.043 E(NOE )=19.608 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1600.663 E(kin)=819.095 temperature=1021.530 | | Etotal =781.567 grad(E)=60.000 E(BOND)=212.912 E(ANGL)=401.532 | | E(IMPR)=92.559 E(VDW )=14.355 E(CDIH)=32.747 E(NOE )=27.462 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1601.586 E(kin)=823.023 temperature=1026.429 | | Etotal =778.563 grad(E)=61.127 E(BOND)=235.358 E(ANGL)=386.727 | | E(IMPR)=72.904 E(VDW )=14.655 E(CDIH)=35.355 E(NOE )=33.564 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1574.213 E(kin)=821.895 temperature=1025.022 | | Etotal =752.318 grad(E)=60.213 E(BOND)=246.701 E(ANGL)=348.743 | | E(IMPR)=76.325 E(VDW )=17.804 E(CDIH)=33.940 E(NOE )=28.806 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1618.278 E(kin)=756.391 temperature=943.329 | | Etotal =861.887 grad(E)=64.605 E(BOND)=273.466 E(ANGL)=417.912 | | E(IMPR)=80.194 E(VDW )=19.173 E(CDIH)=37.819 E(NOE )=33.322 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1601.775 E(kin)=803.379 temperature=1001.930 | | Etotal =798.396 grad(E)=64.040 E(BOND)=273.251 E(ANGL)=368.298 | | E(IMPR)=82.051 E(VDW )=21.431 E(CDIH)=32.100 E(NOE )=21.265 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1645.352 E(kin)=755.611 temperature=942.356 | | Etotal =889.742 grad(E)=66.075 E(BOND)=288.312 E(ANGL)=413.822 | | E(IMPR)=95.442 E(VDW )=24.281 E(CDIH)=29.516 E(NOE )=38.369 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1622.810 E(kin)=813.533 temperature=1014.594 | | Etotal =809.277 grad(E)=64.129 E(BOND)=267.486 E(ANGL)=383.144 | | E(IMPR)=71.185 E(VDW )=24.184 E(CDIH)=37.185 E(NOE )=26.093 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1583.702 E(kin)=800.934 temperature=998.881 | | Etotal =782.767 grad(E)=62.219 E(BOND)=219.565 E(ANGL)=392.382 | | E(IMPR)=82.483 E(VDW )=23.744 E(CDIH)=31.316 E(NOE )=33.277 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1616.076 E(kin)=760.910 temperature=948.965 | | Etotal =855.165 grad(E)=65.450 E(BOND)=251.678 E(ANGL)=423.970 | | E(IMPR)=117.432 E(VDW )=24.093 E(CDIH)=21.191 E(NOE )=16.802 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1606.350 E(kin)=816.092 temperature=1017.785 | | Etotal =790.258 grad(E)=64.568 E(BOND)=285.565 E(ANGL)=358.397 | | E(IMPR)=79.975 E(VDW )=24.868 E(CDIH)=26.868 E(NOE )=14.584 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1607.412 E(kin)=789.361 temperature=984.447 | | Etotal =818.051 grad(E)=62.465 E(BOND)=242.356 E(ANGL)=400.117 | | E(IMPR)=94.891 E(VDW )=24.678 E(CDIH)=31.976 E(NOE )=24.034 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1638.399 E(kin)=813.908 temperature=1015.061 | | Etotal =824.491 grad(E)=66.740 E(BOND)=279.463 E(ANGL)=363.393 | | E(IMPR)=82.430 E(VDW )=28.040 E(CDIH)=44.883 E(NOE )=26.282 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1663.943 E(kin)=780.369 temperature=973.233 | | Etotal =883.574 grad(E)=67.480 E(BOND)=245.138 E(ANGL)=449.312 | | E(IMPR)=94.082 E(VDW )=29.862 E(CDIH)=43.962 E(NOE )=21.219 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1645.412 E(kin)=776.659 temperature=968.606 | | Etotal =868.754 grad(E)=67.150 E(BOND)=245.606 E(ANGL)=426.089 | | E(IMPR)=105.474 E(VDW )=28.900 E(CDIH)=42.521 E(NOE )=20.165 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1678.109 E(kin)=807.617 temperature=1007.215 | | Etotal =870.493 grad(E)=67.694 E(BOND)=260.566 E(ANGL)=432.381 | | E(IMPR)=95.728 E(VDW )=30.242 E(CDIH)=42.003 E(NOE )=9.573 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1636.569 E(kin)=841.486 temperature=1049.455 | | Etotal =795.082 grad(E)=64.271 E(BOND)=256.257 E(ANGL)=381.912 | | E(IMPR)=71.949 E(VDW )=28.063 E(CDIH)=36.485 E(NOE )=20.416 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1639.335 E(kin)=822.538 temperature=1025.824 | | Etotal =816.797 grad(E)=65.556 E(BOND)=251.068 E(ANGL)=380.243 | | E(IMPR)=82.400 E(VDW )=26.345 E(CDIH)=47.588 E(NOE )=29.153 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1645.858 E(kin)=768.872 temperature=958.895 | | Etotal =876.986 grad(E)=66.076 E(BOND)=273.186 E(ANGL)=439.216 | | E(IMPR)=84.054 E(VDW )=23.066 E(CDIH)=37.415 E(NOE )=20.049 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1617.886 E(kin)=790.849 temperature=986.303 | | Etotal =827.037 grad(E)=67.718 E(BOND)=257.576 E(ANGL)=403.384 | | E(IMPR)=90.716 E(VDW )=23.918 E(CDIH)=32.465 E(NOE )=18.979 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1621.684 E(kin)=824.921 temperature=1028.796 | | Etotal =796.763 grad(E)=63.455 E(BOND)=241.829 E(ANGL)=392.445 | | E(IMPR)=75.135 E(VDW )=22.977 E(CDIH)=43.370 E(NOE )=21.008 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1631.175 E(kin)=792.857 temperature=988.808 | | Etotal =838.318 grad(E)=64.338 E(BOND)=233.776 E(ANGL)=425.943 | | E(IMPR)=91.860 E(VDW )=21.447 E(CDIH)=50.644 E(NOE )=14.647 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1626.982 E(kin)=821.579 temperature=1024.628 | | Etotal =805.403 grad(E)=66.390 E(BOND)=291.010 E(ANGL)=365.462 | | E(IMPR)=77.166 E(VDW )=19.082 E(CDIH)=44.139 E(NOE )=8.543 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1649.558 E(kin)=840.556 temperature=1048.295 | | Etotal =809.002 grad(E)=64.414 E(BOND)=279.530 E(ANGL)=361.943 | | E(IMPR)=78.804 E(VDW )=17.623 E(CDIH)=47.475 E(NOE )=23.627 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1623.836 E(kin)=790.595 temperature=985.986 | | Etotal =833.241 grad(E)=64.919 E(BOND)=276.943 E(ANGL)=390.489 | | E(IMPR)=92.792 E(VDW )=16.604 E(CDIH)=42.352 E(NOE )=14.061 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1651.055 E(kin)=829.189 temperature=1034.118 | | Etotal =821.866 grad(E)=64.986 E(BOND)=255.329 E(ANGL)=390.285 | | E(IMPR)=94.391 E(VDW )=18.374 E(CDIH)=52.076 E(NOE )=11.411 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1635.795 E(kin)=784.092 temperature=977.876 | | Etotal =851.703 grad(E)=67.193 E(BOND)=283.006 E(ANGL)=404.815 | | E(IMPR)=76.499 E(VDW )=18.952 E(CDIH)=50.615 E(NOE )=17.816 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1623.728 E(kin)=811.491 temperature=1012.047 | | Etotal =812.237 grad(E)=64.387 E(BOND)=271.881 E(ANGL)=367.570 | | E(IMPR)=85.577 E(VDW )=19.858 E(CDIH)=51.327 E(NOE )=16.024 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1643.276 E(kin)=810.306 temperature=1010.569 | | Etotal =832.970 grad(E)=65.239 E(BOND)=261.824 E(ANGL)=392.697 | | E(IMPR)=83.934 E(VDW )=21.235 E(CDIH)=47.945 E(NOE )=25.334 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1636.411 E(kin)=761.751 temperature=950.014 | | Etotal =874.660 grad(E)=64.757 E(BOND)=261.731 E(ANGL)=407.493 | | E(IMPR)=102.018 E(VDW )=21.336 E(CDIH)=60.786 E(NOE )=21.296 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1655.927 E(kin)=836.424 temperature=1043.142 | | Etotal =819.503 grad(E)=65.922 E(BOND)=260.723 E(ANGL)=372.734 | | E(IMPR)=90.119 E(VDW )=23.167 E(CDIH)=57.330 E(NOE )=15.430 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1623.018 E(kin)=831.359 temperature=1036.826 | | Etotal =791.658 grad(E)=63.140 E(BOND)=242.440 E(ANGL)=370.339 | | E(IMPR)=90.775 E(VDW )=23.170 E(CDIH)=55.602 E(NOE )=9.331 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1677.434 E(kin)=778.668 temperature=971.112 | | Etotal =898.765 grad(E)=68.952 E(BOND)=283.630 E(ANGL)=395.553 | | E(IMPR)=121.665 E(VDW )=22.212 E(CDIH)=62.421 E(NOE )=13.284 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1658.897 E(kin)=784.366 temperature=978.218 | | Etotal =874.531 grad(E)=69.846 E(BOND)=284.806 E(ANGL)=382.944 | | E(IMPR)=117.699 E(VDW )=21.427 E(CDIH)=48.968 E(NOE )=18.687 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1608.177 E(kin)=742.649 temperature=926.191 | | Etotal =865.528 grad(E)=69.237 E(BOND)=277.811 E(ANGL)=408.670 | | E(IMPR)=101.086 E(VDW )=18.187 E(CDIH)=42.969 E(NOE )=16.805 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1607.890 E(kin)=834.055 temperature=1040.187 | | Etotal =773.835 grad(E)=62.864 E(BOND)=251.489 E(ANGL)=331.278 | | E(IMPR)=107.508 E(VDW )=19.269 E(CDIH)=41.869 E(NOE )=22.423 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1600.730 E(kin)=767.388 temperature=957.044 | | Etotal =833.342 grad(E)=65.631 E(BOND)=281.344 E(ANGL)=409.196 | | E(IMPR)=69.369 E(VDW )=20.728 E(CDIH)=44.216 E(NOE )=8.489 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1637.401 E(kin)=775.715 temperature=967.429 | | Etotal =861.686 grad(E)=65.846 E(BOND)=262.717 E(ANGL)=408.036 | | E(IMPR)=103.373 E(VDW )=20.797 E(CDIH)=45.392 E(NOE )=21.372 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1617.741 E(kin)=777.099 temperature=969.155 | | Etotal =840.642 grad(E)=65.767 E(BOND)=253.529 E(ANGL)=399.677 | | E(IMPR)=90.623 E(VDW )=19.883 E(CDIH)=54.375 E(NOE )=22.554 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1660.522 E(kin)=767.815 temperature=957.577 | | Etotal =892.707 grad(E)=68.985 E(BOND)=299.872 E(ANGL)=409.714 | | E(IMPR)=94.786 E(VDW )=21.030 E(CDIH)=51.417 E(NOE )=15.888 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1633.321 E(kin)=770.378 temperature=960.773 | | Etotal =862.943 grad(E)=66.739 E(BOND)=241.374 E(ANGL)=452.690 | | E(IMPR)=90.635 E(VDW )=20.268 E(CDIH)=41.229 E(NOE )=16.747 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1616.086 E(kin)=802.055 temperature=1000.278 | | Etotal =814.032 grad(E)=63.912 E(BOND)=266.793 E(ANGL)=377.512 | | E(IMPR)=88.147 E(VDW )=20.785 E(CDIH)=44.842 E(NOE )=15.953 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1622.654 E(kin)=827.522 temperature=1032.040 | | Etotal =795.132 grad(E)=65.735 E(BOND)=267.631 E(ANGL)=367.554 | | E(IMPR)=86.326 E(VDW )=22.294 E(CDIH)=38.403 E(NOE )=12.924 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1630.168 E(kin)=770.189 temperature=960.537 | | Etotal =859.979 grad(E)=67.278 E(BOND)=309.142 E(ANGL)=365.904 | | E(IMPR)=112.731 E(VDW )=23.657 E(CDIH)=37.860 E(NOE )=10.685 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1664.573 E(kin)=814.846 temperature=1016.231 | | Etotal =849.727 grad(E)=66.909 E(BOND)=265.937 E(ANGL)=397.459 | | E(IMPR)=93.424 E(VDW )=21.539 E(CDIH)=60.077 E(NOE )=11.290 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1612.755 E(kin)=794.184 temperature=990.463 | | Etotal =818.571 grad(E)=66.750 E(BOND)=272.179 E(ANGL)=377.316 | | E(IMPR)=83.691 E(VDW )=23.146 E(CDIH)=41.860 E(NOE )=20.380 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1634.543 E(kin)=803.042 temperature=1001.510 | | Etotal =831.501 grad(E)=65.342 E(BOND)=267.739 E(ANGL)=388.788 | | E(IMPR)=91.742 E(VDW )=24.934 E(CDIH)=46.277 E(NOE )=12.020 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1654.952 E(kin)=748.560 temperature=933.562 | | Etotal =906.392 grad(E)=67.043 E(BOND)=273.646 E(ANGL)=444.457 | | E(IMPR)=92.949 E(VDW )=24.032 E(CDIH)=54.975 E(NOE )=16.332 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1665.796 E(kin)=777.424 temperature=969.561 | | Etotal =888.372 grad(E)=66.485 E(BOND)=271.432 E(ANGL)=431.716 | | E(IMPR)=91.839 E(VDW )=23.147 E(CDIH)=45.004 E(NOE )=25.234 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1654.381 E(kin)=789.445 temperature=984.552 | | Etotal =864.936 grad(E)=67.307 E(BOND)=299.697 E(ANGL)=397.678 | | E(IMPR)=73.190 E(VDW )=21.761 E(CDIH)=47.580 E(NOE )=25.031 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1628.684 E(kin)=809.523 temperature=1009.592 | | Etotal =819.162 grad(E)=67.515 E(BOND)=311.996 E(ANGL)=349.122 | | E(IMPR)=84.642 E(VDW )=19.627 E(CDIH)=40.933 E(NOE )=12.841 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1640.691 E(kin)=808.793 temperature=1008.681 | | Etotal =831.898 grad(E)=68.601 E(BOND)=274.350 E(ANGL)=388.901 | | E(IMPR)=87.600 E(VDW )=20.815 E(CDIH)=42.794 E(NOE )=17.437 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1643.120 E(kin)=805.842 temperature=1005.001 | | Etotal =837.278 grad(E)=69.475 E(BOND)=291.708 E(ANGL)=383.369 | | E(IMPR)=79.891 E(VDW )=20.534 E(CDIH)=48.371 E(NOE )=13.405 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1638.601 E(kin)=792.127 temperature=987.897 | | Etotal =846.474 grad(E)=67.291 E(BOND)=272.084 E(ANGL)=411.750 | | E(IMPR)=80.283 E(VDW )=20.933 E(CDIH)=47.399 E(NOE )=14.024 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1649.991 E(kin)=800.721 temperature=998.615 | | Etotal =849.269 grad(E)=66.857 E(BOND)=266.716 E(ANGL)=402.087 | | E(IMPR)=99.443 E(VDW )=21.292 E(CDIH)=39.423 E(NOE )=20.307 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1638.593 E(kin)=815.385 temperature=1016.903 | | Etotal =823.208 grad(E)=68.788 E(BOND)=318.303 E(ANGL)=346.100 | | E(IMPR)=81.370 E(VDW )=22.397 E(CDIH)=40.849 E(NOE )=14.189 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1616.918 E(kin)=759.440 temperature=947.131 | | Etotal =857.478 grad(E)=67.447 E(BOND)=312.742 E(ANGL)=385.049 | | E(IMPR)=81.639 E(VDW )=25.375 E(CDIH)=35.028 E(NOE )=17.645 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1645.029 E(kin)=824.679 temperature=1028.494 | | Etotal =820.350 grad(E)=68.419 E(BOND)=288.884 E(ANGL)=382.630 | | E(IMPR)=74.419 E(VDW )=25.039 E(CDIH)=41.096 E(NOE )=8.282 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1639.686 E(kin)=852.704 temperature=1063.445 | | Etotal =786.982 grad(E)=68.083 E(BOND)=282.761 E(ANGL)=349.834 | | E(IMPR)=73.909 E(VDW )=24.478 E(CDIH)=40.565 E(NOE )=15.437 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1621.326 E(kin)=802.729 temperature=1001.119 | | Etotal =818.597 grad(E)=65.688 E(BOND)=250.996 E(ANGL)=404.856 | | E(IMPR)=90.442 E(VDW )=23.880 E(CDIH)=39.257 E(NOE )=9.166 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1620.392 E(kin)=793.106 temperature=989.118 | | Etotal =827.286 grad(E)=69.029 E(BOND)=277.255 E(ANGL)=408.257 | | E(IMPR)=66.057 E(VDW )=22.637 E(CDIH)=41.180 E(NOE )=11.900 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1637.811 E(kin)=767.517 temperature=957.205 | | Etotal =870.294 grad(E)=67.217 E(BOND)=290.351 E(ANGL)=381.276 | | E(IMPR)=111.047 E(VDW )=23.332 E(CDIH)=46.448 E(NOE )=17.839 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1652.359 E(kin)=840.587 temperature=1048.334 | | Etotal =811.772 grad(E)=66.460 E(BOND)=270.922 E(ANGL)=393.217 | | E(IMPR)=70.874 E(VDW )=25.655 E(CDIH)=39.214 E(NOE )=11.890 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1673.553 E(kin)=790.455 temperature=985.812 | | Etotal =883.098 grad(E)=72.951 E(BOND)=278.463 E(ANGL)=445.348 | | E(IMPR)=77.901 E(VDW )=27.325 E(CDIH)=34.231 E(NOE )=19.832 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1652.758 E(kin)=803.451 temperature=1002.020 | | Etotal =849.307 grad(E)=69.213 E(BOND)=306.232 E(ANGL)=361.154 | | E(IMPR)=96.003 E(VDW )=27.062 E(CDIH)=37.174 E(NOE )=21.681 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1628.853 E(kin)=816.455 temperature=1018.237 | | Etotal =812.398 grad(E)=66.687 E(BOND)=310.385 E(ANGL)=360.136 | | E(IMPR)=66.724 E(VDW )=25.640 E(CDIH)=35.426 E(NOE )=14.087 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1630.112 E(kin)=788.831 temperature=983.787 | | Etotal =841.281 grad(E)=68.794 E(BOND)=304.146 E(ANGL)=372.364 | | E(IMPR)=90.741 E(VDW )=20.573 E(CDIH)=36.185 E(NOE )=17.271 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1633.187 E(kin)=837.413 temperature=1044.376 | | Etotal =795.774 grad(E)=66.251 E(BOND)=294.139 E(ANGL)=340.942 | | E(IMPR)=81.114 E(VDW )=18.897 E(CDIH)=37.311 E(NOE )=23.371 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1617.645 E(kin)=830.592 temperature=1035.869 | | Etotal =787.052 grad(E)=66.463 E(BOND)=301.842 E(ANGL)=349.032 | | E(IMPR)=70.833 E(VDW )=16.392 E(CDIH)=38.935 E(NOE )=10.019 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1608.821 E(kin)=800.599 temperature=998.463 | | Etotal =808.222 grad(E)=69.125 E(BOND)=293.716 E(ANGL)=368.524 | | E(IMPR)=79.721 E(VDW )=14.876 E(CDIH)=38.753 E(NOE )=12.631 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1637.876 E(kin)=853.320 temperature=1064.214 | | Etotal =784.556 grad(E)=65.199 E(BOND)=253.905 E(ANGL)=362.371 | | E(IMPR)=83.364 E(VDW )=14.510 E(CDIH)=58.923 E(NOE )=11.484 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1633.794 E(kin)=784.473 temperature=978.351 | | Etotal =849.321 grad(E)=66.987 E(BOND)=297.119 E(ANGL)=390.444 | | E(IMPR)=73.514 E(VDW )=15.449 E(CDIH)=55.089 E(NOE )=17.706 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1644.725 E(kin)=796.707 temperature=993.609 | | Etotal =848.018 grad(E)=68.652 E(BOND)=294.246 E(ANGL)=373.372 | | E(IMPR)=99.943 E(VDW )=16.567 E(CDIH)=46.885 E(NOE )=17.005 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1634.133 E(kin)=790.035 temperature=985.288 | | Etotal =844.098 grad(E)=68.785 E(BOND)=298.107 E(ANGL)=374.696 | | E(IMPR)=94.096 E(VDW )=16.242 E(CDIH)=50.684 E(NOE )=10.273 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1606.297 E(kin)=799.232 temperature=996.757 | | Etotal =807.065 grad(E)=66.285 E(BOND)=284.184 E(ANGL)=342.740 | | E(IMPR)=103.492 E(VDW )=15.198 E(CDIH)=38.224 E(NOE )=23.226 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1631.522 E(kin)=817.391 temperature=1019.405 | | Etotal =814.131 grad(E)=68.235 E(BOND)=257.161 E(ANGL)=379.534 | | E(IMPR)=89.189 E(VDW )=15.694 E(CDIH)=48.426 E(NOE )=24.127 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1655.593 E(kin)=839.901 temperature=1047.478 | | Etotal =815.692 grad(E)=63.589 E(BOND)=238.801 E(ANGL)=398.181 | | E(IMPR)=100.122 E(VDW )=17.504 E(CDIH)=40.528 E(NOE )=20.555 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1613.968 E(kin)=799.927 temperature=997.624 | | Etotal =814.041 grad(E)=67.895 E(BOND)=291.029 E(ANGL)=366.325 | | E(IMPR)=88.496 E(VDW )=19.959 E(CDIH)=35.473 E(NOE )=12.759 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1627.656 E(kin)=817.369 temperature=1019.377 | | Etotal =810.288 grad(E)=67.909 E(BOND)=294.127 E(ANGL)=352.325 | | E(IMPR)=89.046 E(VDW )=20.699 E(CDIH)=33.147 E(NOE )=20.944 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1627.782 E(kin)=819.969 temperature=1022.620 | | Etotal =807.813 grad(E)=66.475 E(BOND)=261.891 E(ANGL)=413.916 | | E(IMPR)=69.085 E(VDW )=21.936 E(CDIH)=27.435 E(NOE )=13.551 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1603.547 E(kin)=797.668 temperature=994.807 | | Etotal =805.879 grad(E)=68.712 E(BOND)=287.989 E(ANGL)=370.981 | | E(IMPR)=83.112 E(VDW )=18.345 E(CDIH)=22.444 E(NOE )=23.008 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1604.072 E(kin)=749.681 temperature=934.960 | | Etotal =854.391 grad(E)=70.124 E(BOND)=299.230 E(ANGL)=396.332 | | E(IMPR)=91.076 E(VDW )=15.697 E(CDIH)=27.288 E(NOE )=24.768 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1588.296 E(kin)=855.403 temperature=1066.812 | | Etotal =732.892 grad(E)=66.358 E(BOND)=276.566 E(ANGL)=322.646 | | E(IMPR)=76.209 E(VDW )=14.914 E(CDIH)=28.427 E(NOE )=14.130 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1614.965 E(kin)=787.323 temperature=981.906 | | Etotal =827.642 grad(E)=66.075 E(BOND)=286.583 E(ANGL)=383.056 | | E(IMPR)=97.847 E(VDW )=13.290 E(CDIH)=30.421 E(NOE )=16.446 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1609.122 E(kin)=761.105 temperature=949.208 | | Etotal =848.017 grad(E)=71.429 E(BOND)=318.720 E(ANGL)=363.334 | | E(IMPR)=86.984 E(VDW )=14.301 E(CDIH)=32.479 E(NOE )=32.198 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1588.026 E(kin)=832.971 temperature=1038.836 | | Etotal =755.055 grad(E)=65.881 E(BOND)=276.638 E(ANGL)=344.623 | | E(IMPR)=85.873 E(VDW )=13.715 E(CDIH)=24.655 E(NOE )=9.550 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1602.495 E(kin)=824.339 temperature=1028.070 | | Etotal =778.156 grad(E)=66.506 E(BOND)=249.988 E(ANGL)=375.203 | | E(IMPR)=96.727 E(VDW )=14.622 E(CDIH)=31.267 E(NOE )=10.350 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1602.654 E(kin)=796.266 temperature=993.059 | | Etotal =806.388 grad(E)=69.311 E(BOND)=322.108 E(ANGL)=342.966 | | E(IMPR)=80.749 E(VDW )=16.394 E(CDIH)=27.509 E(NOE )=16.662 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1613.890 E(kin)=827.420 temperature=1031.913 | | Etotal =786.469 grad(E)=70.035 E(BOND)=299.005 E(ANGL)=363.828 | | E(IMPR)=59.889 E(VDW )=17.513 E(CDIH)=23.318 E(NOE )=22.917 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1602.737 E(kin)=757.048 temperature=944.149 | | Etotal =845.689 grad(E)=69.406 E(BOND)=294.522 E(ANGL)=396.942 | | E(IMPR)=97.190 E(VDW )=18.360 E(CDIH)=21.625 E(NOE )=17.050 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1622.445 E(kin)=825.749 temperature=1029.829 | | Etotal =796.696 grad(E)=68.374 E(BOND)=298.265 E(ANGL)=377.014 | | E(IMPR)=59.027 E(VDW )=18.375 E(CDIH)=29.632 E(NOE )=14.381 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1602.277 E(kin)=829.530 temperature=1034.545 | | Etotal =772.747 grad(E)=65.937 E(BOND)=297.159 E(ANGL)=347.195 | | E(IMPR)=69.153 E(VDW )=18.302 E(CDIH)=22.670 E(NOE )=18.266 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1620.944 E(kin)=809.712 temperature=1009.828 | | Etotal =811.232 grad(E)=68.554 E(BOND)=261.799 E(ANGL)=403.191 | | E(IMPR)=75.820 E(VDW )=16.802 E(CDIH)=29.985 E(NOE )=23.636 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1608.750 E(kin)=804.654 temperature=1003.520 | | Etotal =804.095 grad(E)=69.531 E(BOND)=276.910 E(ANGL)=357.774 | | E(IMPR)=96.479 E(VDW )=15.935 E(CDIH)=29.889 E(NOE )=27.109 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1601.835 E(kin)=789.469 temperature=984.582 | | Etotal =812.366 grad(E)=70.177 E(BOND)=297.172 E(ANGL)=357.374 | | E(IMPR)=98.544 E(VDW )=15.288 E(CDIH)=31.563 E(NOE )=12.426 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1623.479 E(kin)=816.832 temperature=1018.708 | | Etotal =806.647 grad(E)=68.487 E(BOND)=266.875 E(ANGL)=406.562 | | E(IMPR)=63.926 E(VDW )=14.932 E(CDIH)=33.226 E(NOE )=21.127 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1613.596 E(kin)=810.663 temperature=1011.014 | | Etotal =802.933 grad(E)=67.333 E(BOND)=261.753 E(ANGL)=384.758 | | E(IMPR)=79.777 E(VDW )=15.879 E(CDIH)=41.580 E(NOE )=19.186 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1607.533 E(kin)=814.255 temperature=1015.494 | | Etotal =793.278 grad(E)=68.598 E(BOND)=265.788 E(ANGL)=368.069 | | E(IMPR)=81.745 E(VDW )=16.522 E(CDIH)=48.072 E(NOE )=13.082 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1629.391 E(kin)=793.083 temperature=989.090 | | Etotal =836.308 grad(E)=68.945 E(BOND)=312.369 E(ANGL)=370.434 | | E(IMPR)=69.586 E(VDW )=16.591 E(CDIH)=46.250 E(NOE )=21.077 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1656.518 E(kin)=844.633 temperature=1053.380 | | Etotal =811.885 grad(E)=66.680 E(BOND)=306.329 E(ANGL)=334.421 | | E(IMPR)=84.336 E(VDW )=15.958 E(CDIH)=46.967 E(NOE )=23.875 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1625.807 E(kin)=794.173 temperature=990.448 | | Etotal =831.634 grad(E)=67.848 E(BOND)=292.201 E(ANGL)=346.027 | | E(IMPR)=110.982 E(VDW )=14.148 E(CDIH)=49.553 E(NOE )=18.724 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1630.359 E(kin)=829.962 temperature=1035.082 | | Etotal =800.397 grad(E)=66.262 E(BOND)=262.830 E(ANGL)=366.003 | | E(IMPR)=97.828 E(VDW )=14.115 E(CDIH)=37.471 E(NOE )=22.151 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1657.408 E(kin)=832.411 temperature=1038.136 | | Etotal =824.997 grad(E)=69.273 E(BOND)=295.878 E(ANGL)=397.835 | | E(IMPR)=65.671 E(VDW )=14.287 E(CDIH)=30.268 E(NOE )=21.058 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1596.644 E(kin)=836.669 temperature=1043.447 | | Etotal =759.975 grad(E)=66.308 E(BOND)=283.824 E(ANGL)=342.741 | | E(IMPR)=71.259 E(VDW )=14.162 E(CDIH)=32.366 E(NOE )=15.621 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1606.200 E(kin)=785.129 temperature=979.169 | | Etotal =821.071 grad(E)=67.937 E(BOND)=282.177 E(ANGL)=386.385 | | E(IMPR)=85.878 E(VDW )=14.194 E(CDIH)=30.004 E(NOE )=22.432 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1608.112 E(kin)=830.385 temperature=1035.611 | | Etotal =777.727 grad(E)=67.125 E(BOND)=269.264 E(ANGL)=372.473 | | E(IMPR)=75.822 E(VDW )=14.781 E(CDIH)=29.292 E(NOE )=16.095 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1598.567 E(kin)=836.301 temperature=1042.989 | | Etotal =762.266 grad(E)=68.867 E(BOND)=292.698 E(ANGL)=339.452 | | E(IMPR)=65.776 E(VDW )=16.095 E(CDIH)=30.814 E(NOE )=17.430 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1605.022 E(kin)=800.316 temperature=998.110 | | Etotal =804.706 grad(E)=66.945 E(BOND)=303.689 E(ANGL)=362.449 | | E(IMPR)=76.985 E(VDW )=20.349 E(CDIH)=30.518 E(NOE )=10.715 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1587.078 E(kin)=810.341 temperature=1010.612 | | Etotal =776.737 grad(E)=63.669 E(BOND)=264.466 E(ANGL)=368.596 | | E(IMPR)=72.048 E(VDW )=24.080 E(CDIH)=29.513 E(NOE )=18.034 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1594.792 E(kin)=848.684 temperature=1058.431 | | Etotal =746.108 grad(E)=65.091 E(BOND)=257.294 E(ANGL)=361.985 | | E(IMPR)=67.270 E(VDW )=24.899 E(CDIH)=24.403 E(NOE )=10.257 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1602.230 E(kin)=778.076 temperature=970.373 | | Etotal =824.154 grad(E)=68.461 E(BOND)=306.290 E(ANGL)=368.672 | | E(IMPR)=79.808 E(VDW )=22.373 E(CDIH)=28.305 E(NOE )=18.706 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1622.955 E(kin)=776.194 temperature=968.026 | | Etotal =846.761 grad(E)=68.889 E(BOND)=301.167 E(ANGL)=400.594 | | E(IMPR)=75.807 E(VDW )=21.339 E(CDIH)=27.632 E(NOE )=20.222 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1647.102 E(kin)=839.870 temperature=1047.439 | | Etotal =807.233 grad(E)=67.971 E(BOND)=296.723 E(ANGL)=355.362 | | E(IMPR)=66.261 E(VDW )=20.596 E(CDIH)=37.513 E(NOE )=30.777 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1632.421 E(kin)=802.547 temperature=1000.892 | | Etotal =829.874 grad(E)=64.921 E(BOND)=243.424 E(ANGL)=428.980 | | E(IMPR)=75.112 E(VDW )=19.588 E(CDIH)=38.361 E(NOE )=24.411 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1610.978 E(kin)=775.775 temperature=967.504 | | Etotal =835.203 grad(E)=68.089 E(BOND)=290.032 E(ANGL)=392.858 | | E(IMPR)=71.325 E(VDW )=18.888 E(CDIH)=43.694 E(NOE )=18.406 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1630.001 E(kin)=789.354 temperature=984.438 | | Etotal =840.647 grad(E)=68.974 E(BOND)=279.041 E(ANGL)=417.373 | | E(IMPR)=68.044 E(VDW )=18.709 E(CDIH)=39.939 E(NOE )=17.541 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1619.325 E(kin)=815.553 temperature=1017.112 | | Etotal =803.772 grad(E)=68.738 E(BOND)=292.953 E(ANGL)=373.082 | | E(IMPR)=67.104 E(VDW )=17.845 E(CDIH)=35.720 E(NOE )=17.067 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1631.521 E(kin)=777.283 temperature=969.385 | | Etotal =854.238 grad(E)=71.884 E(BOND)=311.704 E(ANGL)=403.927 | | E(IMPR)=71.331 E(VDW )=16.371 E(CDIH)=34.957 E(NOE )=15.947 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1619.317 E(kin)=778.713 temperature=971.168 | | Etotal =840.604 grad(E)=70.569 E(BOND)=312.598 E(ANGL)=405.723 | | E(IMPR)=61.889 E(VDW )=15.915 E(CDIH)=35.074 E(NOE )=9.404 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1632.204 E(kin)=794.685 temperature=991.087 | | Etotal =837.519 grad(E)=70.751 E(BOND)=321.101 E(ANGL)=368.841 | | E(IMPR)=82.091 E(VDW )=15.534 E(CDIH)=32.719 E(NOE )=17.233 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1645.607 E(kin)=828.505 temperature=1033.266 | | Etotal =817.101 grad(E)=68.687 E(BOND)=283.730 E(ANGL)=372.982 | | E(IMPR)=88.023 E(VDW )=16.388 E(CDIH)=37.379 E(NOE )=18.601 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1621.533 E(kin)=806.746 temperature=1006.129 | | Etotal =814.787 grad(E)=67.702 E(BOND)=296.488 E(ANGL)=352.615 | | E(IMPR)=98.535 E(VDW )=18.734 E(CDIH)=35.693 E(NOE )=12.723 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1647.863 E(kin)=797.891 temperature=995.085 | | Etotal =849.972 grad(E)=71.266 E(BOND)=291.741 E(ANGL)=386.088 | | E(IMPR)=94.045 E(VDW )=20.219 E(CDIH)=41.421 E(NOE )=16.459 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1625.948 E(kin)=795.965 temperature=992.684 | | Etotal =829.983 grad(E)=70.191 E(BOND)=292.390 E(ANGL)=390.973 | | E(IMPR)=68.086 E(VDW )=18.117 E(CDIH)=39.674 E(NOE )=20.743 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1623.199 E(kin)=783.400 temperature=977.013 | | Etotal =839.800 grad(E)=67.486 E(BOND)=291.706 E(ANGL)=387.370 | | E(IMPR)=76.433 E(VDW )=18.154 E(CDIH)=36.480 E(NOE )=29.657 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1601.978 E(kin)=776.095 temperature=967.902 | | Etotal =825.883 grad(E)=67.771 E(BOND)=255.820 E(ANGL)=412.535 | | E(IMPR)=84.932 E(VDW )=20.423 E(CDIH)=33.679 E(NOE )=18.495 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1614.610 E(kin)=796.446 temperature=993.283 | | Etotal =818.164 grad(E)=67.850 E(BOND)=266.265 E(ANGL)=414.731 | | E(IMPR)=72.919 E(VDW )=22.247 E(CDIH)=29.798 E(NOE )=12.205 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1616.958 E(kin)=785.955 temperature=980.200 | | Etotal =831.003 grad(E)=70.003 E(BOND)=280.910 E(ANGL)=401.527 | | E(IMPR)=81.116 E(VDW )=21.298 E(CDIH)=29.038 E(NOE )=17.114 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1608.425 E(kin)=844.932 temperature=1053.752 | | Etotal =763.493 grad(E)=66.817 E(BOND)=277.942 E(ANGL)=359.564 | | E(IMPR)=63.113 E(VDW )=20.976 E(CDIH)=26.776 E(NOE )=15.123 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1624.496 E(kin)=822.084 temperature=1025.257 | | Etotal =802.412 grad(E)=67.580 E(BOND)=288.423 E(ANGL)=385.813 | | E(IMPR)=73.957 E(VDW )=19.419 E(CDIH)=24.541 E(NOE )=10.259 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1621.463 E(kin)=804.679 temperature=1003.552 | | Etotal =816.783 grad(E)=70.191 E(BOND)=299.039 E(ANGL)=375.780 | | E(IMPR)=77.648 E(VDW )=19.708 E(CDIH)=26.769 E(NOE )=17.840 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1606.395 E(kin)=777.999 temperature=970.278 | | Etotal =828.396 grad(E)=69.468 E(BOND)=297.032 E(ANGL)=370.415 | | E(IMPR)=91.884 E(VDW )=19.115 E(CDIH)=23.595 E(NOE )=26.355 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1593.131 E(kin)=788.046 temperature=982.808 | | Etotal =805.085 grad(E)=66.968 E(BOND)=273.088 E(ANGL)=391.764 | | E(IMPR)=73.435 E(VDW )=19.913 E(CDIH)=21.081 E(NOE )=25.803 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1592.167 E(kin)=793.000 temperature=988.985 | | Etotal =799.168 grad(E)=69.657 E(BOND)=300.425 E(ANGL)=366.845 | | E(IMPR)=62.141 E(VDW )=18.672 E(CDIH)=29.750 E(NOE )=21.335 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1583.930 E(kin)=785.621 temperature=979.783 | | Etotal =798.310 grad(E)=66.906 E(BOND)=288.630 E(ANGL)=373.427 | | E(IMPR)=74.984 E(VDW )=18.532 E(CDIH)=29.973 E(NOE )=12.764 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1572.254 E(kin)=811.400 temperature=1011.933 | | Etotal =760.854 grad(E)=67.046 E(BOND)=282.623 E(ANGL)=355.652 | | E(IMPR)=66.004 E(VDW )=17.491 E(CDIH)=25.082 E(NOE )=14.002 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1604.380 E(kin)=795.640 temperature=992.278 | | Etotal =808.740 grad(E)=69.656 E(BOND)=307.513 E(ANGL)=371.624 | | E(IMPR)=71.812 E(VDW )=16.567 E(CDIH)=27.754 E(NOE )=13.470 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1612.132 E(kin)=803.211 temperature=1001.720 | | Etotal =808.922 grad(E)=64.571 E(BOND)=257.798 E(ANGL)=397.145 | | E(IMPR)=91.544 E(VDW )=16.604 E(CDIH)=30.467 E(NOE )=15.365 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1626.615 E(kin)=810.371 temperature=1010.650 | | Etotal =816.244 grad(E)=67.540 E(BOND)=294.541 E(ANGL)=396.689 | | E(IMPR)=71.019 E(VDW )=16.117 E(CDIH)=28.512 E(NOE )=9.366 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1614.792 E(kin)=814.822 temperature=1016.201 | | Etotal =799.970 grad(E)=67.890 E(BOND)=278.328 E(ANGL)=372.254 | | E(IMPR)=83.842 E(VDW )=18.049 E(CDIH)=25.958 E(NOE )=21.539 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1637.256 E(kin)=820.511 temperature=1023.297 | | Etotal =816.744 grad(E)=67.983 E(BOND)=295.032 E(ANGL)=380.081 | | E(IMPR)=68.095 E(VDW )=19.263 E(CDIH)=30.108 E(NOE )=24.164 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1610.326 E(kin)=761.304 temperature=949.457 | | Etotal =849.021 grad(E)=66.856 E(BOND)=290.716 E(ANGL)=398.487 | | E(IMPR)=88.967 E(VDW )=19.154 E(CDIH)=32.479 E(NOE )=19.218 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1613.087 E(kin)=826.396 temperature=1030.635 | | Etotal =786.691 grad(E)=65.102 E(BOND)=233.918 E(ANGL)=400.883 | | E(IMPR)=89.139 E(VDW )=20.319 E(CDIH)=28.091 E(NOE )=14.342 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1602.441 E(kin)=783.995 temperature=977.756 | | Etotal =818.445 grad(E)=63.453 E(BOND)=254.545 E(ANGL)=399.384 | | E(IMPR)=93.285 E(VDW )=22.855 E(CDIH)=25.811 E(NOE )=22.564 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1582.866 E(kin)=836.974 temperature=1043.828 | | Etotal =745.892 grad(E)=64.173 E(BOND)=258.494 E(ANGL)=353.672 | | E(IMPR)=69.522 E(VDW )=25.950 E(CDIH)=25.669 E(NOE )=12.585 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1635.438 E(kin)=798.670 temperature=996.057 | | Etotal =836.767 grad(E)=64.951 E(BOND)=271.719 E(ANGL)=411.524 | | E(IMPR)=79.915 E(VDW )=25.560 E(CDIH)=36.533 E(NOE )=11.516 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1643.262 E(kin)=795.032 temperature=991.520 | | Etotal =848.230 grad(E)=65.386 E(BOND)=282.194 E(ANGL)=419.558 | | E(IMPR)=74.621 E(VDW )=28.064 E(CDIH)=26.509 E(NOE )=17.284 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1642.977 E(kin)=782.279 temperature=975.616 | | Etotal =860.697 grad(E)=68.965 E(BOND)=275.189 E(ANGL)=429.624 | | E(IMPR)=80.405 E(VDW )=27.942 E(CDIH)=27.118 E(NOE )=20.419 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1648.608 E(kin)=807.214 temperature=1006.713 | | Etotal =841.393 grad(E)=65.599 E(BOND)=287.904 E(ANGL)=366.253 | | E(IMPR)=96.439 E(VDW )=27.762 E(CDIH)=42.818 E(NOE )=20.217 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1630.500 E(kin)=828.672 temperature=1033.474 | | Etotal =801.828 grad(E)=64.051 E(BOND)=251.263 E(ANGL)=374.616 | | E(IMPR)=91.425 E(VDW )=27.369 E(CDIH)=44.590 E(NOE )=12.564 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1637.589 E(kin)=773.543 temperature=964.720 | | Etotal =864.046 grad(E)=65.815 E(BOND)=291.449 E(ANGL)=407.237 | | E(IMPR)=82.229 E(VDW )=26.374 E(CDIH)=36.515 E(NOE )=20.242 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1623.993 E(kin)=790.989 temperature=986.478 | | Etotal =833.004 grad(E)=64.726 E(BOND)=282.571 E(ANGL)=380.476 | | E(IMPR)=92.698 E(VDW )=22.522 E(CDIH)=34.606 E(NOE )=20.131 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1613.708 E(kin)=823.018 temperature=1026.422 | | Etotal =790.690 grad(E)=64.658 E(BOND)=263.836 E(ANGL)=381.471 | | E(IMPR)=74.825 E(VDW )=20.187 E(CDIH)=37.720 E(NOE )=12.650 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1608.728 E(kin)=774.916 temperature=966.433 | | Etotal =833.812 grad(E)=67.112 E(BOND)=297.589 E(ANGL)=384.284 | | E(IMPR)=82.771 E(VDW )=19.374 E(CDIH)=33.789 E(NOE )=16.005 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1611.412 E(kin)=812.714 temperature=1013.572 | | Etotal =798.698 grad(E)=63.905 E(BOND)=248.170 E(ANGL)=409.853 | | E(IMPR)=69.625 E(VDW )=18.236 E(CDIH)=32.278 E(NOE )=20.537 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1593.682 E(kin)=766.372 temperature=955.776 | | Etotal =827.311 grad(E)=65.660 E(BOND)=300.014 E(ANGL)=368.976 | | E(IMPR)=98.357 E(VDW )=16.979 E(CDIH)=32.952 E(NOE )=10.033 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1621.272 E(kin)=844.918 temperature=1053.735 | | Etotal =776.354 grad(E)=66.338 E(BOND)=262.389 E(ANGL)=379.708 | | E(IMPR)=68.353 E(VDW )=19.028 E(CDIH)=34.264 E(NOE )=12.612 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1591.760 E(kin)=788.627 temperature=983.532 | | Etotal =803.133 grad(E)=67.716 E(BOND)=266.771 E(ANGL)=384.950 | | E(IMPR)=84.854 E(VDW )=18.845 E(CDIH)=31.860 E(NOE )=15.853 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1600.730 E(kin)=804.155 temperature=1002.898 | | Etotal =796.575 grad(E)=62.329 E(BOND)=254.736 E(ANGL)=385.518 | | E(IMPR)=86.703 E(VDW )=17.817 E(CDIH)=33.321 E(NOE )=18.480 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1610.611 E(kin)=819.701 temperature=1022.286 | | Etotal =790.909 grad(E)=63.845 E(BOND)=267.020 E(ANGL)=382.088 | | E(IMPR)=70.795 E(VDW )=16.938 E(CDIH)=30.165 E(NOE )=23.903 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1580.227 E(kin)=814.462 temperature=1015.752 | | Etotal =765.765 grad(E)=64.365 E(BOND)=239.642 E(ANGL)=382.337 | | E(IMPR)=82.405 E(VDW )=18.149 E(CDIH)=29.452 E(NOE )=13.780 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1589.358 E(kin)=760.880 temperature=948.928 | | Etotal =828.478 grad(E)=68.103 E(BOND)=302.322 E(ANGL)=381.707 | | E(IMPR)=84.430 E(VDW )=19.484 E(CDIH)=25.490 E(NOE )=15.045 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1579.740 E(kin)=826.318 temperature=1030.538 | | Etotal =753.422 grad(E)=62.513 E(BOND)=249.984 E(ANGL)=357.131 | | E(IMPR)=82.944 E(VDW )=19.181 E(CDIH)=29.046 E(NOE )=15.136 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1612.756 E(kin)=787.220 temperature=981.777 | | Etotal =825.536 grad(E)=63.923 E(BOND)=270.846 E(ANGL)=396.584 | | E(IMPR)=88.977 E(VDW )=18.185 E(CDIH)=32.916 E(NOE )=18.029 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1619.096 E(kin)=811.770 temperature=1012.395 | | Etotal =807.326 grad(E)=65.141 E(BOND)=285.030 E(ANGL)=377.899 | | E(IMPR)=73.999 E(VDW )=19.612 E(CDIH)=33.068 E(NOE )=17.718 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1637.667 E(kin)=779.744 temperature=972.454 | | Etotal =857.923 grad(E)=66.347 E(BOND)=288.340 E(ANGL)=394.201 | | E(IMPR)=96.258 E(VDW )=19.465 E(CDIH)=28.525 E(NOE )=31.134 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1635.218 E(kin)=820.957 temperature=1023.852 | | Etotal =814.261 grad(E)=65.335 E(BOND)=264.295 E(ANGL)=417.035 | | E(IMPR)=66.151 E(VDW )=19.878 E(CDIH)=24.962 E(NOE )=21.941 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1607.045 E(kin)=833.537 temperature=1039.541 | | Etotal =773.508 grad(E)=63.010 E(BOND)=236.971 E(ANGL)=415.240 | | E(IMPR)=63.709 E(VDW )=18.676 E(CDIH)=26.319 E(NOE )=12.592 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1602.849 E(kin)=778.475 temperature=970.872 | | Etotal =824.373 grad(E)=65.146 E(BOND)=286.068 E(ANGL)=392.641 | | E(IMPR)=66.453 E(VDW )=20.207 E(CDIH)=41.571 E(NOE )=17.432 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1652.588 E(kin)=866.506 temperature=1080.658 | | Etotal =786.082 grad(E)=62.615 E(BOND)=244.331 E(ANGL)=369.038 | | E(IMPR)=82.149 E(VDW )=21.366 E(CDIH)=44.476 E(NOE )=24.722 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2825.646 E(kin)=830.543 temperature=1035.807 | | Etotal =1995.104 grad(E)=146.053 E(BOND)=268.392 E(ANGL)=950.946 | | E(IMPR)=696.649 E(VDW )=20.149 E(CDIH)=38.788 E(NOE )=20.178 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1823.236 E(kin)=840.246 temperature=1047.908 | | Etotal =982.990 grad(E)=105.126 E(BOND)=303.186 E(ANGL)=424.327 | | E(IMPR)=178.576 E(VDW )=20.212 E(CDIH)=35.144 E(NOE )=21.544 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1728.095 E(kin)=836.170 temperature=1042.825 | | Etotal =891.926 grad(E)=96.351 E(BOND)=262.529 E(ANGL)=371.592 | | E(IMPR)=186.392 E(VDW )=20.544 E(CDIH)=28.381 E(NOE )=22.487 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1708.806 E(kin)=841.845 temperature=1049.902 | | Etotal =866.962 grad(E)=96.729 E(BOND)=268.729 E(ANGL)=399.938 | | E(IMPR)=140.842 E(VDW )=19.762 E(CDIH)=24.676 E(NOE )=13.015 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1715.489 E(kin)=825.933 temperature=1030.058 | | Etotal =889.556 grad(E)=97.623 E(BOND)=271.863 E(ANGL)=407.897 | | E(IMPR)=146.804 E(VDW )=19.486 E(CDIH)=25.191 E(NOE )=18.314 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1698.546 E(kin)=864.635 temperature=1078.325 | | Etotal =833.911 grad(E)=89.168 E(BOND)=249.588 E(ANGL)=343.810 | | E(IMPR)=173.389 E(VDW )=19.014 E(CDIH)=30.625 E(NOE )=17.485 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1708.546 E(kin)=800.924 temperature=998.868 | | Etotal =907.621 grad(E)=95.842 E(BOND)=277.098 E(ANGL)=409.800 | | E(IMPR)=147.808 E(VDW )=18.130 E(CDIH)=33.476 E(NOE )=21.310 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1726.580 E(kin)=744.501 temperature=928.500 | | Etotal =982.079 grad(E)=102.863 E(BOND)=324.598 E(ANGL)=438.144 | | E(IMPR)=158.178 E(VDW )=17.861 E(CDIH)=25.681 E(NOE )=17.617 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1709.335 E(kin)=806.230 temperature=1005.485 | | Etotal =903.105 grad(E)=96.335 E(BOND)=294.593 E(ANGL)=428.438 | | E(IMPR)=122.820 E(VDW )=17.208 E(CDIH)=22.609 E(NOE )=17.438 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1705.242 E(kin)=866.031 temperature=1080.066 | | Etotal =839.211 grad(E)=96.362 E(BOND)=276.316 E(ANGL)=364.211 | | E(IMPR)=128.241 E(VDW )=16.804 E(CDIH)=23.842 E(NOE )=29.798 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1737.062 E(kin)=792.821 temperature=988.763 | | Etotal =944.240 grad(E)=101.705 E(BOND)=263.433 E(ANGL)=447.865 | | E(IMPR)=164.399 E(VDW )=17.093 E(CDIH)=26.948 E(NOE )=24.503 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1743.061 E(kin)=803.305 temperature=1001.837 | | Etotal =939.757 grad(E)=101.119 E(BOND)=270.213 E(ANGL)=468.316 | | E(IMPR)=134.804 E(VDW )=16.920 E(CDIH)=25.746 E(NOE )=23.757 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1743.748 E(kin)=810.242 temperature=1010.489 | | Etotal =933.506 grad(E)=101.748 E(BOND)=289.524 E(ANGL)=436.857 | | E(IMPR)=145.106 E(VDW )=16.865 E(CDIH)=28.249 E(NOE )=16.905 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1714.342 E(kin)=815.712 temperature=1017.310 | | Etotal =898.631 grad(E)=100.383 E(BOND)=278.686 E(ANGL)=416.969 | | E(IMPR)=137.331 E(VDW )=18.939 E(CDIH)=28.764 E(NOE )=17.943 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1731.199 E(kin)=839.775 temperature=1047.320 | | Etotal =891.424 grad(E)=98.109 E(BOND)=303.707 E(ANGL)=386.469 | | E(IMPR)=133.967 E(VDW )=18.397 E(CDIH)=31.151 E(NOE )=17.733 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1692.117 E(kin)=771.769 temperature=962.507 | | Etotal =920.348 grad(E)=101.719 E(BOND)=239.286 E(ANGL)=448.296 | | E(IMPR)=170.258 E(VDW )=16.781 E(CDIH)=30.954 E(NOE )=14.774 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1704.779 E(kin)=839.373 temperature=1046.819 | | Etotal =865.406 grad(E)=98.588 E(BOND)=260.500 E(ANGL)=378.638 | | E(IMPR)=156.615 E(VDW )=16.921 E(CDIH)=31.508 E(NOE )=21.225 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1716.599 E(kin)=828.548 temperature=1033.319 | | Etotal =888.051 grad(E)=96.356 E(BOND)=279.242 E(ANGL)=417.245 | | E(IMPR)=123.066 E(VDW )=19.818 E(CDIH)=34.127 E(NOE )=14.553 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1710.169 E(kin)=816.055 temperature=1017.739 | | Etotal =894.114 grad(E)=100.664 E(BOND)=304.126 E(ANGL)=379.057 | | E(IMPR)=138.768 E(VDW )=19.609 E(CDIH)=31.300 E(NOE )=21.253 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1722.439 E(kin)=811.218 temperature=1011.706 | | Etotal =911.221 grad(E)=102.925 E(BOND)=286.842 E(ANGL)=404.983 | | E(IMPR)=147.247 E(VDW )=20.483 E(CDIH)=28.548 E(NOE )=23.119 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1720.025 E(kin)=779.772 temperature=972.488 | | Etotal =940.253 grad(E)=100.667 E(BOND)=296.416 E(ANGL)=416.555 | | E(IMPR)=150.605 E(VDW )=23.369 E(CDIH)=38.731 E(NOE )=14.576 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1749.720 E(kin)=803.771 temperature=1002.419 | | Etotal =945.949 grad(E)=102.823 E(BOND)=300.234 E(ANGL)=435.410 | | E(IMPR)=130.559 E(VDW )=26.886 E(CDIH)=37.530 E(NOE )=15.329 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1738.737 E(kin)=793.737 temperature=989.905 | | Etotal =944.999 grad(E)=102.722 E(BOND)=326.947 E(ANGL)=416.809 | | E(IMPR)=124.061 E(VDW )=28.702 E(CDIH)=31.359 E(NOE )=17.122 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1712.596 E(kin)=815.723 temperature=1017.325 | | Etotal =896.873 grad(E)=96.604 E(BOND)=277.038 E(ANGL)=427.971 | | E(IMPR)=125.105 E(VDW )=27.943 E(CDIH)=27.861 E(NOE )=10.956 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1740.729 E(kin)=765.764 temperature=955.019 | | Etotal =974.964 grad(E)=104.440 E(BOND)=268.046 E(ANGL)=466.109 | | E(IMPR)=163.232 E(VDW )=29.077 E(CDIH)=32.223 E(NOE )=16.277 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1755.567 E(kin)=783.424 temperature=977.043 | | Etotal =972.143 grad(E)=102.509 E(BOND)=288.522 E(ANGL)=471.670 | | E(IMPR)=129.055 E(VDW )=32.765 E(CDIH)=30.905 E(NOE )=19.226 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1757.526 E(kin)=818.406 temperature=1020.671 | | Etotal =939.119 grad(E)=103.209 E(BOND)=276.247 E(ANGL)=457.011 | | E(IMPR)=124.068 E(VDW )=33.511 E(CDIH)=30.496 E(NOE )=17.785 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1753.311 E(kin)=717.840 temperature=895.250 | | Etotal =1035.471 grad(E)=104.661 E(BOND)=347.189 E(ANGL)=458.177 | | E(IMPR)=142.069 E(VDW )=33.697 E(CDIH)=38.220 E(NOE )=16.120 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1756.223 E(kin)=834.801 temperature=1041.118 | | Etotal =921.422 grad(E)=102.403 E(BOND)=293.149 E(ANGL)=413.798 | | E(IMPR)=129.065 E(VDW )=31.308 E(CDIH)=37.086 E(NOE )=17.016 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1757.983 E(kin)=804.904 temperature=1003.831 | | Etotal =953.079 grad(E)=104.583 E(BOND)=281.426 E(ANGL)=433.914 | | E(IMPR)=145.724 E(VDW )=31.669 E(CDIH)=39.898 E(NOE )=20.448 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1740.977 E(kin)=753.005 temperature=939.107 | | Etotal =987.972 grad(E)=106.461 E(BOND)=300.253 E(ANGL)=449.060 | | E(IMPR)=144.906 E(VDW )=28.762 E(CDIH)=33.359 E(NOE )=31.631 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1752.901 E(kin)=788.156 temperature=982.945 | | Etotal =964.744 grad(E)=106.996 E(BOND)=303.564 E(ANGL)=436.764 | | E(IMPR)=142.653 E(VDW )=25.773 E(CDIH)=34.746 E(NOE )=21.244 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1731.831 E(kin)=792.592 temperature=988.477 | | Etotal =939.239 grad(E)=102.527 E(BOND)=311.530 E(ANGL)=418.849 | | E(IMPR)=132.893 E(VDW )=23.115 E(CDIH)=39.596 E(NOE )=13.256 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1752.775 E(kin)=781.580 temperature=974.744 | | Etotal =971.194 grad(E)=110.412 E(BOND)=319.605 E(ANGL)=423.084 | | E(IMPR)=146.259 E(VDW )=21.915 E(CDIH)=36.867 E(NOE )=23.466 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1716.147 E(kin)=811.047 temperature=1011.493 | | Etotal =905.100 grad(E)=101.797 E(BOND)=324.984 E(ANGL)=375.449 | | E(IMPR)=134.626 E(VDW )=19.307 E(CDIH)=37.765 E(NOE )=12.968 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1718.503 E(kin)=785.405 temperature=979.514 | | Etotal =933.097 grad(E)=104.318 E(BOND)=358.906 E(ANGL)=386.255 | | E(IMPR)=108.218 E(VDW )=18.626 E(CDIH)=36.066 E(NOE )=25.027 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1720.845 E(kin)=811.013 temperature=1011.450 | | Etotal =909.833 grad(E)=101.030 E(BOND)=305.455 E(ANGL)=400.153 | | E(IMPR)=132.698 E(VDW )=17.351 E(CDIH)=37.718 E(NOE )=16.457 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1711.930 E(kin)=777.899 temperature=970.153 | | Etotal =934.031 grad(E)=102.600 E(BOND)=321.938 E(ANGL)=418.297 | | E(IMPR)=124.449 E(VDW )=16.396 E(CDIH)=37.747 E(NOE )=15.204 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1724.184 E(kin)=820.681 temperature=1023.508 | | Etotal =903.503 grad(E)=102.402 E(BOND)=293.185 E(ANGL)=406.543 | | E(IMPR)=135.953 E(VDW )=17.597 E(CDIH)=35.671 E(NOE )=14.554 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1711.312 E(kin)=809.246 temperature=1009.247 | | Etotal =902.066 grad(E)=98.462 E(BOND)=288.618 E(ANGL)=451.404 | | E(IMPR)=96.667 E(VDW )=16.881 E(CDIH)=36.929 E(NOE )=11.568 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1723.888 E(kin)=835.135 temperature=1041.534 | | Etotal =888.753 grad(E)=97.514 E(BOND)=322.730 E(ANGL)=383.651 | | E(IMPR)=109.882 E(VDW )=16.734 E(CDIH)=38.798 E(NOE )=16.957 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1736.080 E(kin)=828.478 temperature=1033.232 | | Etotal =907.602 grad(E)=102.857 E(BOND)=301.567 E(ANGL)=392.570 | | E(IMPR)=132.033 E(VDW )=17.524 E(CDIH)=48.542 E(NOE )=15.366 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1741.313 E(kin)=761.338 temperature=949.499 | | Etotal =979.974 grad(E)=103.227 E(BOND)=314.587 E(ANGL)=437.435 | | E(IMPR)=146.397 E(VDW )=17.518 E(CDIH)=47.748 E(NOE )=16.288 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1764.057 E(kin)=860.566 temperature=1073.251 | | Etotal =903.491 grad(E)=99.965 E(BOND)=309.448 E(ANGL)=383.699 | | E(IMPR)=121.865 E(VDW )=18.947 E(CDIH)=52.287 E(NOE )=17.244 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1739.444 E(kin)=814.364 temperature=1015.630 | | Etotal =925.080 grad(E)=103.942 E(BOND)=268.400 E(ANGL)=458.072 | | E(IMPR)=114.243 E(VDW )=16.476 E(CDIH)=45.711 E(NOE )=22.179 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1736.417 E(kin)=792.277 temperature=988.085 | | Etotal =944.140 grad(E)=104.914 E(BOND)=292.820 E(ANGL)=457.568 | | E(IMPR)=125.425 E(VDW )=14.795 E(CDIH)=36.575 E(NOE )=16.957 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1724.375 E(kin)=823.167 temperature=1026.609 | | Etotal =901.207 grad(E)=102.333 E(BOND)=308.097 E(ANGL)=413.800 | | E(IMPR)=101.612 E(VDW )=13.710 E(CDIH)=39.857 E(NOE )=24.131 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1730.563 E(kin)=830.229 temperature=1035.415 | | Etotal =900.334 grad(E)=99.150 E(BOND)=303.745 E(ANGL)=390.521 | | E(IMPR)=126.308 E(VDW )=13.999 E(CDIH)=41.862 E(NOE )=23.900 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1732.374 E(kin)=780.111 temperature=972.912 | | Etotal =952.263 grad(E)=103.288 E(BOND)=312.895 E(ANGL)=431.807 | | E(IMPR)=133.436 E(VDW )=14.217 E(CDIH)=41.762 E(NOE )=18.146 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1736.673 E(kin)=812.021 temperature=1012.708 | | Etotal =924.652 grad(E)=100.694 E(BOND)=272.746 E(ANGL)=466.136 | | E(IMPR)=101.777 E(VDW )=14.659 E(CDIH)=42.493 E(NOE )=26.841 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1715.513 E(kin)=789.801 temperature=984.996 | | Etotal =925.713 grad(E)=103.787 E(BOND)=330.277 E(ANGL)=416.460 | | E(IMPR)=117.490 E(VDW )=15.467 E(CDIH)=36.266 E(NOE )=9.753 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1729.446 E(kin)=774.264 temperature=965.620 | | Etotal =955.182 grad(E)=100.373 E(BOND)=333.252 E(ANGL)=424.201 | | E(IMPR)=129.924 E(VDW )=16.470 E(CDIH)=36.079 E(NOE )=15.256 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1720.727 E(kin)=845.386 temperature=1054.319 | | Etotal =875.341 grad(E)=97.815 E(BOND)=280.471 E(ANGL)=435.349 | | E(IMPR)=101.453 E(VDW )=17.614 E(CDIH)=28.383 E(NOE )=12.070 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1726.629 E(kin)=781.101 temperature=974.146 | | Etotal =945.528 grad(E)=102.807 E(BOND)=333.984 E(ANGL)=420.670 | | E(IMPR)=129.679 E(VDW )=18.422 E(CDIH)=26.259 E(NOE )=16.515 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1707.110 E(kin)=777.917 temperature=970.176 | | Etotal =929.193 grad(E)=101.291 E(BOND)=328.446 E(ANGL)=429.314 | | E(IMPR)=105.564 E(VDW )=18.064 E(CDIH)=29.700 E(NOE )=18.105 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1721.727 E(kin)=777.721 temperature=969.931 | | Etotal =944.006 grad(E)=100.872 E(BOND)=329.393 E(ANGL)=445.322 | | E(IMPR)=99.057 E(VDW )=16.902 E(CDIH)=31.496 E(NOE )=21.836 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1716.058 E(kin)=817.353 temperature=1019.358 | | Etotal =898.704 grad(E)=96.782 E(BOND)=259.460 E(ANGL)=429.174 | | E(IMPR)=139.447 E(VDW )=15.978 E(CDIH)=36.771 E(NOE )=17.874 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1726.916 E(kin)=769.660 temperature=959.877 | | Etotal =957.256 grad(E)=104.229 E(BOND)=301.891 E(ANGL)=465.951 | | E(IMPR)=119.219 E(VDW )=15.618 E(CDIH)=30.204 E(NOE )=24.373 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1711.716 E(kin)=834.073 temperature=1040.210 | | Etotal =877.643 grad(E)=97.190 E(BOND)=280.616 E(ANGL)=417.675 | | E(IMPR)=121.695 E(VDW )=15.244 E(CDIH)=28.044 E(NOE )=14.369 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1727.783 E(kin)=800.045 temperature=997.772 | | Etotal =927.737 grad(E)=99.971 E(BOND)=352.813 E(ANGL)=379.453 | | E(IMPR)=124.296 E(VDW )=14.478 E(CDIH)=34.739 E(NOE )=21.959 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1742.559 E(kin)=812.184 temperature=1012.911 | | Etotal =930.375 grad(E)=102.676 E(BOND)=293.134 E(ANGL)=432.734 | | E(IMPR)=133.492 E(VDW )=14.734 E(CDIH)=31.089 E(NOE )=25.192 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1729.253 E(kin)=832.208 temperature=1037.884 | | Etotal =897.045 grad(E)=98.771 E(BOND)=298.089 E(ANGL)=422.707 | | E(IMPR)=112.182 E(VDW )=15.376 E(CDIH)=28.252 E(NOE )=20.439 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1729.157 E(kin)=772.637 temperature=963.590 | | Etotal =956.520 grad(E)=101.859 E(BOND)=337.100 E(ANGL)=430.519 | | E(IMPR)=123.890 E(VDW )=16.776 E(CDIH)=24.280 E(NOE )=23.955 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1715.075 E(kin)=749.699 temperature=934.983 | | Etotal =965.376 grad(E)=103.280 E(BOND)=285.956 E(ANGL)=487.539 | | E(IMPR)=129.029 E(VDW )=17.347 E(CDIH)=23.031 E(NOE )=22.474 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1710.146 E(kin)=815.099 temperature=1016.547 | | Etotal =895.047 grad(E)=98.418 E(BOND)=290.211 E(ANGL)=436.739 | | E(IMPR)=107.944 E(VDW )=17.476 E(CDIH)=28.249 E(NOE )=14.428 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1729.495 E(kin)=729.204 temperature=909.423 | | Etotal =1000.292 grad(E)=100.313 E(BOND)=323.943 E(ANGL)=491.239 | | E(IMPR)=121.800 E(VDW )=17.258 E(CDIH)=36.578 E(NOE )=9.473 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1696.948 E(kin)=866.796 temperature=1081.020 | | Etotal =830.152 grad(E)=92.422 E(BOND)=295.395 E(ANGL)=385.729 | | E(IMPR)=83.647 E(VDW )=15.303 E(CDIH)=32.326 E(NOE )=17.752 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1724.102 E(kin)=816.233 temperature=1017.961 | | Etotal =907.868 grad(E)=95.749 E(BOND)=291.442 E(ANGL)=446.748 | | E(IMPR)=104.625 E(VDW )=14.152 E(CDIH)=31.623 E(NOE )=19.279 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1721.279 E(kin)=832.684 temperature=1038.477 | | Etotal =888.596 grad(E)=91.141 E(BOND)=270.676 E(ANGL)=438.505 | | E(IMPR)=111.529 E(VDW )=13.811 E(CDIH)=33.849 E(NOE )=20.225 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1723.231 E(kin)=807.699 temperature=1007.318 | | Etotal =915.531 grad(E)=97.717 E(BOND)=294.375 E(ANGL)=454.364 | | E(IMPR)=104.401 E(VDW )=14.535 E(CDIH)=33.821 E(NOE )=14.035 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1733.402 E(kin)=786.460 temperature=980.829 | | Etotal =946.942 grad(E)=101.164 E(BOND)=371.002 E(ANGL)=376.223 | | E(IMPR)=112.285 E(VDW )=15.065 E(CDIH)=35.059 E(NOE )=37.307 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1713.906 E(kin)=783.744 temperature=977.442 | | Etotal =930.162 grad(E)=96.594 E(BOND)=320.886 E(ANGL)=396.919 | | E(IMPR)=142.125 E(VDW )=16.083 E(CDIH)=29.866 E(NOE )=24.284 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1721.287 E(kin)=836.837 temperature=1043.657 | | Etotal =884.450 grad(E)=98.010 E(BOND)=277.499 E(ANGL)=430.031 | | E(IMPR)=112.802 E(VDW )=15.986 E(CDIH)=30.722 E(NOE )=17.410 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1707.729 E(kin)=874.849 temperature=1091.064 | | Etotal =832.880 grad(E)=91.204 E(BOND)=253.517 E(ANGL)=416.317 | | E(IMPR)=107.755 E(VDW )=15.253 E(CDIH)=28.776 E(NOE )=11.262 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1711.209 E(kin)=777.090 temperature=969.143 | | Etotal =934.120 grad(E)=101.944 E(BOND)=309.445 E(ANGL)=454.568 | | E(IMPR)=107.842 E(VDW )=15.032 E(CDIH)=29.977 E(NOE )=17.255 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1730.272 E(kin)=817.378 temperature=1019.388 | | Etotal =912.894 grad(E)=97.914 E(BOND)=291.944 E(ANGL)=456.116 | | E(IMPR)=100.442 E(VDW )=15.477 E(CDIH)=33.983 E(NOE )=14.932 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1739.575 E(kin)=813.671 temperature=1014.765 | | Etotal =925.904 grad(E)=97.562 E(BOND)=299.177 E(ANGL)=429.350 | | E(IMPR)=126.728 E(VDW )=14.831 E(CDIH)=35.806 E(NOE )=20.013 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1730.871 E(kin)=848.514 temperature=1058.220 | | Etotal =882.357 grad(E)=95.445 E(BOND)=294.045 E(ANGL)=403.316 | | E(IMPR)=116.920 E(VDW )=15.484 E(CDIH)=31.986 E(NOE )=20.605 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1732.050 E(kin)=804.306 temperature=1003.086 | | Etotal =927.744 grad(E)=98.186 E(BOND)=282.985 E(ANGL)=455.949 | | E(IMPR)=124.654 E(VDW )=15.730 E(CDIH)=34.217 E(NOE )=14.209 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1766.816 E(kin)=795.415 temperature=991.998 | | Etotal =971.401 grad(E)=100.168 E(BOND)=344.823 E(ANGL)=454.094 | | E(IMPR)=99.656 E(VDW )=15.753 E(CDIH)=42.041 E(NOE )=15.035 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1738.481 E(kin)=803.468 temperature=1002.041 | | Etotal =935.013 grad(E)=100.070 E(BOND)=285.510 E(ANGL)=501.373 | | E(IMPR)=81.458 E(VDW )=14.951 E(CDIH)=39.032 E(NOE )=12.690 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1702.333 E(kin)=806.369 temperature=1005.659 | | Etotal =895.965 grad(E)=97.253 E(BOND)=308.514 E(ANGL)=395.736 | | E(IMPR)=132.125 E(VDW )=13.758 E(CDIH)=25.325 E(NOE )=20.505 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1712.218 E(kin)=790.132 temperature=985.409 | | Etotal =922.087 grad(E)=99.064 E(BOND)=298.919 E(ANGL)=456.845 | | E(IMPR)=103.396 E(VDW )=15.363 E(CDIH)=28.741 E(NOE )=18.822 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1721.534 E(kin)=799.704 temperature=997.347 | | Etotal =921.830 grad(E)=100.714 E(BOND)=293.014 E(ANGL)=429.728 | | E(IMPR)=135.190 E(VDW )=15.662 E(CDIH)=30.445 E(NOE )=17.791 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1696.056 E(kin)=768.689 temperature=958.666 | | Etotal =927.367 grad(E)=101.224 E(BOND)=312.379 E(ANGL)=452.363 | | E(IMPR)=109.449 E(VDW )=15.428 E(CDIH)=26.133 E(NOE )=11.616 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1747.580 E(kin)=768.816 temperature=958.825 | | Etotal =978.764 grad(E)=103.313 E(BOND)=286.584 E(ANGL)=484.906 | | E(IMPR)=149.322 E(VDW )=16.858 E(CDIH)=27.378 E(NOE )=13.716 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1740.780 E(kin)=771.876 temperature=962.641 | | Etotal =968.905 grad(E)=103.357 E(BOND)=286.767 E(ANGL)=480.312 | | E(IMPR)=136.934 E(VDW )=17.161 E(CDIH)=31.288 E(NOE )=16.443 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1727.484 E(kin)=832.445 temperature=1038.179 | | Etotal =895.039 grad(E)=99.363 E(BOND)=309.725 E(ANGL)=425.955 | | E(IMPR)=99.186 E(VDW )=17.098 E(CDIH)=26.924 E(NOE )=16.151 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1730.280 E(kin)=797.466 temperature=994.555 | | Etotal =932.814 grad(E)=105.561 E(BOND)=317.112 E(ANGL)=438.267 | | E(IMPR)=118.158 E(VDW )=15.339 E(CDIH)=27.480 E(NOE )=16.458 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1727.914 E(kin)=792.976 temperature=988.956 | | Etotal =934.938 grad(E)=103.113 E(BOND)=293.148 E(ANGL)=460.037 | | E(IMPR)=126.129 E(VDW )=14.781 E(CDIH)=23.540 E(NOE )=17.302 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1707.895 E(kin)=771.139 temperature=961.722 | | Etotal =936.756 grad(E)=104.361 E(BOND)=329.301 E(ANGL)=405.240 | | E(IMPR)=136.053 E(VDW )=16.863 E(CDIH)=32.427 E(NOE )=16.872 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1725.682 E(kin)=801.026 temperature=998.996 | | Etotal =924.656 grad(E)=103.302 E(BOND)=285.945 E(ANGL)=450.981 | | E(IMPR)=121.608 E(VDW )=18.160 E(CDIH)=29.792 E(NOE )=18.169 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1744.521 E(kin)=850.905 temperature=1061.202 | | Etotal =893.615 grad(E)=99.608 E(BOND)=276.881 E(ANGL)=445.919 | | E(IMPR)=109.185 E(VDW )=17.216 E(CDIH)=29.100 E(NOE )=15.314 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1720.607 E(kin)=853.760 temperature=1064.762 | | Etotal =866.847 grad(E)=99.800 E(BOND)=282.125 E(ANGL)=430.916 | | E(IMPR)=95.447 E(VDW )=18.107 E(CDIH)=25.584 E(NOE )=14.667 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1705.793 E(kin)=844.639 temperature=1053.387 | | Etotal =861.154 grad(E)=96.326 E(BOND)=267.287 E(ANGL)=417.366 | | E(IMPR)=109.208 E(VDW )=18.050 E(CDIH)=29.688 E(NOE )=19.555 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1726.128 E(kin)=782.748 temperature=976.200 | | Etotal =943.380 grad(E)=105.217 E(BOND)=277.504 E(ANGL)=478.864 | | E(IMPR)=125.846 E(VDW )=17.915 E(CDIH)=25.356 E(NOE )=17.895 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1746.074 E(kin)=752.678 temperature=938.699 | | Etotal =993.396 grad(E)=107.349 E(BOND)=322.654 E(ANGL)=485.847 | | E(IMPR)=118.656 E(VDW )=16.894 E(CDIH)=26.973 E(NOE )=22.371 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1757.550 E(kin)=799.973 temperature=997.682 | | Etotal =957.577 grad(E)=102.442 E(BOND)=306.249 E(ANGL)=478.586 | | E(IMPR)=101.938 E(VDW )=17.349 E(CDIH)=29.706 E(NOE )=23.749 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1746.724 E(kin)=769.750 temperature=959.989 | | Etotal =976.974 grad(E)=106.059 E(BOND)=278.824 E(ANGL)=507.861 | | E(IMPR)=130.339 E(VDW )=16.782 E(CDIH)=27.336 E(NOE )=15.832 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1742.667 E(kin)=799.276 temperature=996.813 | | Etotal =943.390 grad(E)=106.951 E(BOND)=299.166 E(ANGL)=452.076 | | E(IMPR)=135.515 E(VDW )=16.929 E(CDIH)=28.599 E(NOE )=11.105 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1719.208 E(kin)=801.308 temperature=999.347 | | Etotal =917.901 grad(E)=102.787 E(BOND)=286.751 E(ANGL)=449.343 | | E(IMPR)=117.272 E(VDW )=16.340 E(CDIH)=29.096 E(NOE )=19.099 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1743.716 E(kin)=735.710 temperature=917.537 | | Etotal =1008.006 grad(E)=110.274 E(BOND)=340.583 E(ANGL)=467.764 | | E(IMPR)=133.642 E(VDW )=17.833 E(CDIH)=30.935 E(NOE )=17.249 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1750.758 E(kin)=821.277 temperature=1024.251 | | Etotal =929.482 grad(E)=106.748 E(BOND)=282.744 E(ANGL)=425.974 | | E(IMPR)=149.259 E(VDW )=19.715 E(CDIH)=36.603 E(NOE )=15.185 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1724.773 E(kin)=865.704 temperature=1079.658 | | Etotal =859.068 grad(E)=101.134 E(BOND)=282.075 E(ANGL)=400.885 | | E(IMPR)=114.867 E(VDW )=17.475 E(CDIH)=24.022 E(NOE )=19.744 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1724.990 E(kin)=784.370 temperature=978.223 | | Etotal =940.620 grad(E)=105.522 E(BOND)=286.062 E(ANGL)=478.225 | | E(IMPR)=106.852 E(VDW )=15.850 E(CDIH)=26.788 E(NOE )=26.843 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1735.019 E(kin)=792.773 temperature=988.703 | | Etotal =942.246 grad(E)=109.498 E(BOND)=288.817 E(ANGL)=460.865 | | E(IMPR)=127.296 E(VDW )=16.206 E(CDIH)=29.071 E(NOE )=19.991 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1723.435 E(kin)=811.694 temperature=1012.300 | | Etotal =911.741 grad(E)=101.106 E(BOND)=275.900 E(ANGL)=443.619 | | E(IMPR)=121.261 E(VDW )=16.407 E(CDIH)=33.035 E(NOE )=21.520 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1764.547 E(kin)=791.570 temperature=987.202 | | Etotal =972.977 grad(E)=107.916 E(BOND)=307.004 E(ANGL)=468.409 | | E(IMPR)=134.433 E(VDW )=16.074 E(CDIH)=32.468 E(NOE )=14.589 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1746.393 E(kin)=810.178 temperature=1010.410 | | Etotal =936.215 grad(E)=110.281 E(BOND)=278.315 E(ANGL)=471.623 | | E(IMPR)=118.837 E(VDW )=16.441 E(CDIH)=37.077 E(NOE )=13.923 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1733.942 E(kin)=790.986 temperature=986.474 | | Etotal =942.955 grad(E)=106.113 E(BOND)=319.398 E(ANGL)=441.575 | | E(IMPR)=118.220 E(VDW )=16.304 E(CDIH)=30.786 E(NOE )=16.674 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1733.682 E(kin)=781.319 temperature=974.418 | | Etotal =952.363 grad(E)=107.169 E(BOND)=308.242 E(ANGL)=454.623 | | E(IMPR)=133.197 E(VDW )=15.556 E(CDIH)=26.620 E(NOE )=14.125 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1721.751 E(kin)=786.280 temperature=980.605 | | Etotal =935.472 grad(E)=104.343 E(BOND)=285.510 E(ANGL)=470.933 | | E(IMPR)=121.524 E(VDW )=15.683 E(CDIH)=31.156 E(NOE )=10.666 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1724.772 E(kin)=805.957 temperature=1005.145 | | Etotal =918.815 grad(E)=104.405 E(BOND)=280.280 E(ANGL)=443.805 | | E(IMPR)=140.773 E(VDW )=14.754 E(CDIH)=24.537 E(NOE )=14.666 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1710.160 E(kin)=834.504 temperature=1040.747 | | Etotal =875.656 grad(E)=101.002 E(BOND)=275.441 E(ANGL)=417.236 | | E(IMPR)=119.636 E(VDW )=16.548 E(CDIH)=32.375 E(NOE )=14.419 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1734.953 E(kin)=748.536 temperature=933.532 | | Etotal =986.418 grad(E)=105.347 E(BOND)=352.260 E(ANGL)=434.119 | | E(IMPR)=132.003 E(VDW )=18.247 E(CDIH)=37.531 E(NOE )=12.258 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1746.062 E(kin)=822.087 temperature=1025.261 | | Etotal =923.975 grad(E)=100.398 E(BOND)=285.825 E(ANGL)=447.493 | | E(IMPR)=119.153 E(VDW )=18.857 E(CDIH)=35.712 E(NOE )=16.935 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1721.946 E(kin)=803.921 temperature=1002.606 | | Etotal =918.025 grad(E)=103.456 E(BOND)=266.476 E(ANGL)=454.218 | | E(IMPR)=121.779 E(VDW )=16.879 E(CDIH)=29.434 E(NOE )=29.238 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1742.023 E(kin)=803.079 temperature=1001.556 | | Etotal =938.944 grad(E)=105.960 E(BOND)=291.039 E(ANGL)=445.625 | | E(IMPR)=139.937 E(VDW )=16.386 E(CDIH)=26.900 E(NOE )=19.057 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1720.718 E(kin)=737.653 temperature=919.960 | | Etotal =983.065 grad(E)=105.017 E(BOND)=311.880 E(ANGL)=478.868 | | E(IMPR)=126.042 E(VDW )=15.952 E(CDIH)=33.589 E(NOE )=16.734 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1719.382 E(kin)=778.817 temperature=971.297 | | Etotal =940.565 grad(E)=100.846 E(BOND)=294.865 E(ANGL)=419.296 | | E(IMPR)=157.294 E(VDW )=17.281 E(CDIH)=35.875 E(NOE )=15.954 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1729.393 E(kin)=871.146 temperature=1086.445 | | Etotal =858.247 grad(E)=97.783 E(BOND)=264.739 E(ANGL)=438.256 | | E(IMPR)=86.040 E(VDW )=16.542 E(CDIH)=35.226 E(NOE )=17.444 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1731.400 E(kin)=789.209 temperature=984.258 | | Etotal =942.191 grad(E)=102.148 E(BOND)=323.583 E(ANGL)=464.114 | | E(IMPR)=89.045 E(VDW )=16.258 E(CDIH)=33.233 E(NOE )=15.958 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1707.539 E(kin)=798.665 temperature=996.051 | | Etotal =908.874 grad(E)=98.830 E(BOND)=344.390 E(ANGL)=425.859 | | E(IMPR)=80.074 E(VDW )=15.857 E(CDIH)=32.743 E(NOE )=9.951 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1709.778 E(kin)=796.420 temperature=993.251 | | Etotal =913.358 grad(E)=100.176 E(BOND)=275.919 E(ANGL)=476.980 | | E(IMPR)=100.889 E(VDW )=16.264 E(CDIH)=32.454 E(NOE )=10.852 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1710.298 E(kin)=860.505 temperature=1073.174 | | Etotal =849.793 grad(E)=97.635 E(BOND)=275.208 E(ANGL)=407.682 | | E(IMPR)=101.645 E(VDW )=17.063 E(CDIH)=35.047 E(NOE )=13.148 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1737.683 E(kin)=800.212 temperature=997.980 | | Etotal =937.470 grad(E)=103.482 E(BOND)=287.264 E(ANGL)=472.194 | | E(IMPR)=96.824 E(VDW )=16.830 E(CDIH)=42.839 E(NOE )=21.520 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1753.857 E(kin)=775.694 temperature=967.403 | | Etotal =978.163 grad(E)=108.732 E(BOND)=290.902 E(ANGL)=448.289 | | E(IMPR)=158.349 E(VDW )=17.479 E(CDIH)=35.431 E(NOE )=27.713 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1714.861 E(kin)=818.318 temperature=1020.561 | | Etotal =896.543 grad(E)=96.387 E(BOND)=292.570 E(ANGL)=435.698 | | E(IMPR)=107.481 E(VDW )=16.842 E(CDIH)=31.627 E(NOE )=12.326 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1708.997 E(kin)=847.601 temperature=1057.082 | | Etotal =861.396 grad(E)=95.501 E(BOND)=295.324 E(ANGL)=373.389 | | E(IMPR)=123.151 E(VDW )=17.475 E(CDIH)=24.779 E(NOE )=27.277 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1731.945 E(kin)=762.732 temperature=951.237 | | Etotal =969.213 grad(E)=104.464 E(BOND)=302.953 E(ANGL)=472.942 | | E(IMPR)=134.217 E(VDW )=17.655 E(CDIH)=26.037 E(NOE )=15.409 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1721.498 E(kin)=751.593 temperature=937.345 | | Etotal =969.905 grad(E)=98.989 E(BOND)=279.778 E(ANGL)=495.365 | | E(IMPR)=128.074 E(VDW )=18.739 E(CDIH)=37.653 E(NOE )=10.296 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1732.718 E(kin)=786.844 temperature=981.308 | | Etotal =945.874 grad(E)=102.559 E(BOND)=304.601 E(ANGL)=467.722 | | E(IMPR)=100.440 E(VDW )=17.203 E(CDIH)=38.632 E(NOE )=17.277 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1730.083 E(kin)=733.998 temperature=915.402 | | Etotal =996.085 grad(E)=107.490 E(BOND)=326.384 E(ANGL)=508.452 | | E(IMPR)=98.542 E(VDW )=15.531 E(CDIH)=28.688 E(NOE )=18.490 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1733.614 E(kin)=801.704 temperature=999.841 | | Etotal =931.910 grad(E)=104.098 E(BOND)=274.637 E(ANGL)=466.555 | | E(IMPR)=129.419 E(VDW )=14.666 E(CDIH)=30.309 E(NOE )=16.325 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2996.224 E(kin)=829.063 temperature=1033.962 | | Etotal =2167.161 grad(E)=118.394 E(BOND)=308.017 E(ANGL)=427.597 | | E(IMPR)=96.304 E(VDW )=9.077 E(CDIH)=1306.413 E(NOE )=19.752 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1526.682 E(kin)=737.800 temperature=920.144 | | Etotal =788.882 grad(E)=78.168 E(BOND)=184.449 E(ANGL)=345.603 | | E(IMPR)=89.490 E(VDW )=13.567 E(CDIH)=78.825 E(NOE )=76.947 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968572 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1531.299 E(kin)=737.800 temperature=920.144 | | Etotal =793.498 grad(E)=78.168 E(BOND)=184.449 E(ANGL)=345.603 | | E(IMPR)=89.490 E(VDW )=18.184 E(CDIH)=78.825 E(NOE )=76.947 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1519.162 E(kin)=693.863 temperature=865.348 | | Etotal =825.299 grad(E)=79.213 E(BOND)=236.717 E(ANGL)=357.125 | | E(IMPR)=78.975 E(VDW )=19.753 E(CDIH)=35.707 E(NOE )=97.023 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961498 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1526.026 E(kin)=693.863 temperature=865.348 | | Etotal =832.163 grad(E)=79.215 E(BOND)=236.717 E(ANGL)=357.125 | | E(IMPR)=78.975 E(VDW )=26.616 E(CDIH)=35.707 E(NOE )=97.023 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1439.912 E(kin)=706.726 temperature=881.389 | | Etotal =733.186 grad(E)=78.065 E(BOND)=192.985 E(ANGL)=352.367 | | E(IMPR)=70.006 E(VDW )=16.499 E(CDIH)=27.439 E(NOE )=73.891 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03693 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1445.383 E(kin)=706.726 temperature=881.389 | | Etotal =738.657 grad(E)=78.067 E(BOND)=192.985 E(ANGL)=352.367 | | E(IMPR)=70.006 E(VDW )=21.970 E(CDIH)=27.439 E(NOE )=73.891 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1293.651 E(kin)=665.363 temperature=829.804 | | Etotal =628.288 grad(E)=73.330 E(BOND)=155.528 E(ANGL)=310.417 | | E(IMPR)=63.777 E(VDW )=16.034 E(CDIH)=19.994 E(NOE )=62.537 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03725 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1298.539 E(kin)=665.363 temperature=829.804 | | Etotal =633.177 grad(E)=73.332 E(BOND)=155.528 E(ANGL)=310.417 | | E(IMPR)=63.777 E(VDW )=20.923 E(CDIH)=19.994 E(NOE )=62.537 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1315.753 E(kin)=584.042 temperature=728.385 | | Etotal =731.711 grad(E)=77.787 E(BOND)=200.057 E(ANGL)=307.585 | | E(IMPR)=80.259 E(VDW )=27.236 E(CDIH)=16.627 E(NOE )=99.947 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971180 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1324.448 E(kin)=584.042 temperature=728.385 | | Etotal =740.406 grad(E)=77.794 E(BOND)=200.057 E(ANGL)=307.585 | | E(IMPR)=80.259 E(VDW )=35.931 E(CDIH)=16.627 E(NOE )=99.947 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1226.789 E(kin)=557.418 temperature=695.181 | | Etotal =669.371 grad(E)=74.726 E(BOND)=165.954 E(ANGL)=315.145 | | E(IMPR)=56.681 E(VDW )=24.025 E(CDIH)=21.944 E(NOE )=85.623 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993115 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1234.131 E(kin)=557.418 temperature=695.181 | | Etotal =676.713 grad(E)=74.738 E(BOND)=165.954 E(ANGL)=315.145 | | E(IMPR)=56.681 E(VDW )=31.366 E(CDIH)=21.944 E(NOE )=85.623 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1152.488 E(kin)=526.862 temperature=657.074 | | Etotal =625.625 grad(E)=74.707 E(BOND)=181.291 E(ANGL)=268.030 | | E(IMPR)=48.768 E(VDW )=27.549 E(CDIH)=28.333 E(NOE )=71.654 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01088 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1160.374 E(kin)=526.862 temperature=657.074 | | Etotal =633.512 grad(E)=74.720 E(BOND)=181.291 E(ANGL)=268.030 | | E(IMPR)=48.768 E(VDW )=35.435 E(CDIH)=28.333 E(NOE )=71.654 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1084.424 E(kin)=482.440 temperature=601.672 | | Etotal =601.984 grad(E)=77.687 E(BOND)=170.386 E(ANGL)=243.738 | | E(IMPR)=64.058 E(VDW )=31.633 E(CDIH)=26.783 E(NOE )=65.387 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00279 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1093.559 E(kin)=482.440 temperature=601.672 | | Etotal =611.119 grad(E)=77.687 E(BOND)=170.386 E(ANGL)=243.738 | | E(IMPR)=64.058 E(VDW )=40.767 E(CDIH)=26.783 E(NOE )=65.387 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1005.430 E(kin)=446.587 temperature=556.958 | | Etotal =558.843 grad(E)=70.039 E(BOND)=146.429 E(ANGL)=242.434 | | E(IMPR)=59.511 E(VDW )=30.154 E(CDIH)=35.473 E(NOE )=44.842 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01265 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1013.059 E(kin)=446.587 temperature=556.958 | | Etotal =566.473 grad(E)=70.052 E(BOND)=146.429 E(ANGL)=242.434 | | E(IMPR)=59.511 E(VDW )=37.783 E(CDIH)=35.473 E(NOE )=44.842 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=923.577 E(kin)=413.505 temperature=515.700 | | Etotal =510.072 grad(E)=66.627 E(BOND)=147.585 E(ANGL)=200.775 | | E(IMPR)=57.411 E(VDW )=29.862 E(CDIH)=14.183 E(NOE )=60.257 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03140 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=930.674 E(kin)=413.505 temperature=515.700 | | Etotal =517.169 grad(E)=66.640 E(BOND)=147.585 E(ANGL)=200.775 | | E(IMPR)=57.411 E(VDW )=36.959 E(CDIH)=14.183 E(NOE )=60.257 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=860.722 E(kin)=348.517 temperature=434.651 | | Etotal =512.205 grad(E)=69.979 E(BOND)=130.406 E(ANGL)=211.601 | | E(IMPR)=43.200 E(VDW )=34.117 E(CDIH)=24.427 E(NOE )=68.453 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965891 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=869.103 E(kin)=348.517 temperature=434.651 | | Etotal =520.586 grad(E)=70.022 E(BOND)=130.406 E(ANGL)=211.601 | | E(IMPR)=43.200 E(VDW )=42.498 E(CDIH)=24.427 E(NOE )=68.453 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=776.568 E(kin)=319.384 temperature=398.318 | | Etotal =457.184 grad(E)=60.737 E(BOND)=112.808 E(ANGL)=180.330 | | E(IMPR)=38.978 E(VDW )=26.097 E(CDIH)=25.229 E(NOE )=73.742 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995795 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=781.030 E(kin)=319.384 temperature=398.318 | | Etotal =461.646 grad(E)=60.767 E(BOND)=112.808 E(ANGL)=180.330 | | E(IMPR)=38.978 E(VDW )=30.559 E(CDIH)=25.229 E(NOE )=73.742 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=685.957 E(kin)=277.745 temperature=346.388 | | Etotal =408.212 grad(E)=60.774 E(BOND)=98.993 E(ANGL)=156.610 | | E(IMPR)=43.152 E(VDW )=22.276 E(CDIH)=26.111 E(NOE )=61.071 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989679 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=688.575 E(kin)=277.745 temperature=346.388 | | Etotal =410.830 grad(E)=60.788 E(BOND)=98.993 E(ANGL)=156.610 | | E(IMPR)=43.152 E(VDW )=24.894 E(CDIH)=26.111 E(NOE )=61.071 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=602.345 E(kin)=246.481 temperature=307.397 | | Etotal =355.864 grad(E)=53.106 E(BOND)=73.552 E(ANGL)=147.341 | | E(IMPR)=40.196 E(VDW )=18.347 E(CDIH)=13.575 E(NOE )=62.853 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02466 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=604.144 E(kin)=246.481 temperature=307.397 | | Etotal =357.663 grad(E)=53.149 E(BOND)=73.552 E(ANGL)=147.341 | | E(IMPR)=40.196 E(VDW )=20.146 E(CDIH)=13.575 E(NOE )=62.853 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.393 E(kin)=201.149 temperature=250.862 | | Etotal =316.244 grad(E)=49.946 E(BOND)=72.544 E(ANGL)=116.218 | | E(IMPR)=32.425 E(VDW )=14.847 E(CDIH)=16.769 E(NOE )=63.441 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00345 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=517.883 E(kin)=201.149 temperature=250.862 | | Etotal =316.734 grad(E)=49.948 E(BOND)=72.544 E(ANGL)=116.218 | | E(IMPR)=32.425 E(VDW )=15.338 E(CDIH)=16.769 E(NOE )=63.441 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=439.437 E(kin)=160.661 temperature=200.367 | | Etotal =278.777 grad(E)=46.495 E(BOND)=66.404 E(ANGL)=92.852 | | E(IMPR)=27.263 E(VDW )=8.352 E(CDIH)=6.944 E(NOE )=76.961 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00184 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=439.406 E(kin)=160.661 temperature=200.367 | | Etotal =278.745 grad(E)=46.511 E(BOND)=66.404 E(ANGL)=92.852 | | E(IMPR)=27.263 E(VDW )=8.321 E(CDIH)=6.944 E(NOE )=76.961 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=356.575 E(kin)=123.055 temperature=153.468 | | Etotal =233.519 grad(E)=39.580 E(BOND)=47.162 E(ANGL)=76.368 | | E(IMPR)=19.844 E(VDW )=7.514 E(CDIH)=15.076 E(NOE )=67.555 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02312 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=355.457 E(kin)=123.055 temperature=153.468 | | Etotal =232.401 grad(E)=39.573 E(BOND)=47.162 E(ANGL)=76.368 | | E(IMPR)=19.844 E(VDW )=6.396 E(CDIH)=15.076 E(NOE )=67.555 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=274.107 E(kin)=86.497 temperature=107.874 | | Etotal =187.611 grad(E)=33.780 E(BOND)=33.527 E(ANGL)=58.249 | | E(IMPR)=14.064 E(VDW )=4.151 E(CDIH)=10.437 E(NOE )=67.182 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07874 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =136.196 grad(E)=3.016 E(BOND)=5.106 E(ANGL)=23.433 | | E(IMPR)=4.859 E(VDW )=26.118 E(CDIH)=11.027 E(NOE )=65.652 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =131.980 grad(E)=1.740 E(BOND)=4.852 E(ANGL)=22.746 | | E(IMPR)=4.390 E(VDW )=23.669 E(CDIH)=11.146 E(NOE )=65.177 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =129.571 grad(E)=1.458 E(BOND)=4.698 E(ANGL)=22.430 | | E(IMPR)=3.924 E(VDW )=22.369 E(CDIH)=10.643 E(NOE )=65.507 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =127.715 grad(E)=1.307 E(BOND)=4.362 E(ANGL)=21.616 | | E(IMPR)=3.563 E(VDW )=20.976 E(CDIH)=10.715 E(NOE )=66.483 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =125.758 grad(E)=1.354 E(BOND)=4.202 E(ANGL)=20.298 | | E(IMPR)=3.517 E(VDW )=20.053 E(CDIH)=11.513 E(NOE )=66.175 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =124.404 grad(E)=0.884 E(BOND)=4.616 E(ANGL)=19.270 | | E(IMPR)=3.272 E(VDW )=19.519 E(CDIH)=11.328 E(NOE )=66.399 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =123.389 grad(E)=1.148 E(BOND)=4.446 E(ANGL)=19.077 | | E(IMPR)=3.196 E(VDW )=18.386 E(CDIH)=10.882 E(NOE )=67.402 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =122.277 grad(E)=0.941 E(BOND)=4.291 E(ANGL)=19.127 | | E(IMPR)=3.202 E(VDW )=17.682 E(CDIH)=10.659 E(NOE )=67.316 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =121.635 grad(E)=0.796 E(BOND)=4.302 E(ANGL)=19.253 | | E(IMPR)=3.217 E(VDW )=17.369 E(CDIH)=11.192 E(NOE )=66.302 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =120.885 grad(E)=0.965 E(BOND)=4.323 E(ANGL)=19.631 | | E(IMPR)=3.222 E(VDW )=17.053 E(CDIH)=11.568 E(NOE )=65.087 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =120.163 grad(E)=0.722 E(BOND)=4.152 E(ANGL)=19.414 | | E(IMPR)=3.212 E(VDW )=16.822 E(CDIH)=11.228 E(NOE )=65.335 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =119.861 grad(E)=0.498 E(BOND)=4.154 E(ANGL)=19.318 | | E(IMPR)=3.229 E(VDW )=16.570 E(CDIH)=11.059 E(NOE )=65.531 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =119.708 grad(E)=0.396 E(BOND)=4.129 E(ANGL)=19.159 | | E(IMPR)=3.261 E(VDW )=16.523 E(CDIH)=11.116 E(NOE )=65.520 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =119.612 grad(E)=0.269 E(BOND)=4.024 E(ANGL)=19.099 | | E(IMPR)=3.238 E(VDW )=16.581 E(CDIH)=11.081 E(NOE )=65.588 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =119.497 grad(E)=0.414 E(BOND)=4.052 E(ANGL)=19.338 | | E(IMPR)=3.280 E(VDW )=16.480 E(CDIH)=11.046 E(NOE )=65.300 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =119.323 grad(E)=0.272 E(BOND)=4.096 E(ANGL)=19.495 | | E(IMPR)=3.323 E(VDW )=16.340 E(CDIH)=11.118 E(NOE )=64.951 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =119.217 grad(E)=0.350 E(BOND)=4.078 E(ANGL)=19.352 | | E(IMPR)=3.342 E(VDW )=16.195 E(CDIH)=10.952 E(NOE )=65.298 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =119.074 grad(E)=0.333 E(BOND)=4.080 E(ANGL)=19.349 | | E(IMPR)=3.340 E(VDW )=16.179 E(CDIH)=10.709 E(NOE )=65.417 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =118.924 grad(E)=0.452 E(BOND)=4.018 E(ANGL)=19.232 | | E(IMPR)=3.366 E(VDW )=15.938 E(CDIH)=10.754 E(NOE )=65.617 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =118.797 grad(E)=0.262 E(BOND)=4.036 E(ANGL)=19.158 | | E(IMPR)=3.312 E(VDW )=15.767 E(CDIH)=10.893 E(NOE )=65.630 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =118.680 grad(E)=0.339 E(BOND)=4.036 E(ANGL)=19.217 | | E(IMPR)=3.231 E(VDW )=15.754 E(CDIH)=10.939 E(NOE )=65.503 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =118.560 grad(E)=0.397 E(BOND)=4.049 E(ANGL)=19.170 | | E(IMPR)=3.235 E(VDW )=15.778 E(CDIH)=11.003 E(NOE )=65.325 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =118.444 grad(E)=0.391 E(BOND)=4.055 E(ANGL)=19.079 | | E(IMPR)=3.299 E(VDW )=15.746 E(CDIH)=10.928 E(NOE )=65.336 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =118.333 grad(E)=0.471 E(BOND)=3.996 E(ANGL)=19.021 | | E(IMPR)=3.245 E(VDW )=15.608 E(CDIH)=10.859 E(NOE )=65.604 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =118.195 grad(E)=0.402 E(BOND)=3.992 E(ANGL)=19.052 | | E(IMPR)=3.310 E(VDW )=15.611 E(CDIH)=10.849 E(NOE )=65.382 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =118.034 grad(E)=0.326 E(BOND)=4.064 E(ANGL)=19.197 | | E(IMPR)=3.356 E(VDW )=15.459 E(CDIH)=10.923 E(NOE )=65.035 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =117.906 grad(E)=0.399 E(BOND)=3.983 E(ANGL)=19.304 | | E(IMPR)=3.355 E(VDW )=15.177 E(CDIH)=10.673 E(NOE )=65.414 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =117.796 grad(E)=0.371 E(BOND)=4.005 E(ANGL)=19.384 | | E(IMPR)=3.344 E(VDW )=14.928 E(CDIH)=10.552 E(NOE )=65.583 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =117.717 grad(E)=0.289 E(BOND)=4.042 E(ANGL)=19.291 | | E(IMPR)=3.351 E(VDW )=14.944 E(CDIH)=10.673 E(NOE )=65.416 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =117.645 grad(E)=0.320 E(BOND)=4.015 E(ANGL)=19.071 | | E(IMPR)=3.317 E(VDW )=14.969 E(CDIH)=10.666 E(NOE )=65.609 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =117.583 grad(E)=0.265 E(BOND)=3.943 E(ANGL)=18.970 | | E(IMPR)=3.246 E(VDW )=14.901 E(CDIH)=10.504 E(NOE )=66.019 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =117.514 grad(E)=0.262 E(BOND)=3.956 E(ANGL)=18.859 | | E(IMPR)=3.290 E(VDW )=14.785 E(CDIH)=10.437 E(NOE )=66.187 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =117.453 grad(E)=0.233 E(BOND)=3.968 E(ANGL)=18.912 | | E(IMPR)=3.285 E(VDW )=14.765 E(CDIH)=10.561 E(NOE )=65.963 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =117.420 grad(E)=0.192 E(BOND)=3.931 E(ANGL)=18.992 | | E(IMPR)=3.245 E(VDW )=14.695 E(CDIH)=10.585 E(NOE )=65.973 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =117.384 grad(E)=0.206 E(BOND)=3.988 E(ANGL)=18.942 | | E(IMPR)=3.248 E(VDW )=14.762 E(CDIH)=10.661 E(NOE )=65.784 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =117.330 grad(E)=0.285 E(BOND)=4.064 E(ANGL)=18.960 | | E(IMPR)=3.316 E(VDW )=14.850 E(CDIH)=10.753 E(NOE )=65.386 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =117.257 grad(E)=0.343 E(BOND)=4.065 E(ANGL)=19.038 | | E(IMPR)=3.285 E(VDW )=14.726 E(CDIH)=10.843 E(NOE )=65.300 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =117.150 grad(E)=0.338 E(BOND)=4.006 E(ANGL)=19.135 | | E(IMPR)=3.333 E(VDW )=14.645 E(CDIH)=11.045 E(NOE )=64.986 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =117.079 grad(E)=0.315 E(BOND)=3.984 E(ANGL)=19.146 | | E(IMPR)=3.333 E(VDW )=14.629 E(CDIH)=11.269 E(NOE )=64.718 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =116.996 grad(E)=0.339 E(BOND)=4.057 E(ANGL)=19.100 | | E(IMPR)=3.315 E(VDW )=14.703 E(CDIH)=11.244 E(NOE )=64.577 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.089 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.089 E(NOE)= 41.948 NOEPRI: RMS diff. = 0.088, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.088, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.879114E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.190 Energy= 0.011 C= 1.000 Equil= -70.065 Delta= -5.875 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.958 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.804 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.773 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.77306 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.386184E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.503 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.502825 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.390 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.390144 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_30.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_30.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 31.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 958231997. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.02315 0.13534 0.01370 ang. mom. [amu A/ps] : -6399.51369 -10494.09892 -29800.73544 kin. ener. [Kcal/mol] : 0.61210 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1533.633 E(kin)=754.105 temperature=940.478 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1992.111 E(kin)=799.005 temperature=996.475 | | Etotal =1193.106 grad(E)=58.846 E(BOND)=231.693 E(ANGL)=403.014 | | E(IMPR)=92.380 E(VDW )=11.371 E(CDIH)=149.406 E(NOE )=305.243 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1890.768 E(kin)=807.521 temperature=1007.096 | | Etotal =1083.247 grad(E)=56.673 E(BOND)=189.779 E(ANGL)=386.354 | | E(IMPR)=81.855 E(VDW )=13.522 E(CDIH)=112.992 E(NOE )=298.745 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1774.203 E(kin)=829.372 temperature=1034.347 | | Etotal =944.831 grad(E)=55.495 E(BOND)=210.074 E(ANGL)=384.013 | | E(IMPR)=73.109 E(VDW )=15.939 E(CDIH)=92.181 E(NOE )=169.515 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1714.524 E(kin)=816.034 temperature=1017.712 | | Etotal =898.491 grad(E)=54.178 E(BOND)=190.618 E(ANGL)=360.547 | | E(IMPR)=69.327 E(VDW )=17.729 E(CDIH)=93.549 E(NOE )=166.720 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1698.661 E(kin)=789.245 temperature=984.303 | | Etotal =909.416 grad(E)=54.555 E(BOND)=212.485 E(ANGL)=327.340 | | E(IMPR)=80.268 E(VDW )=17.358 E(CDIH)=96.820 E(NOE )=175.145 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1684.456 E(kin)=808.778 temperature=1008.663 | | Etotal =875.678 grad(E)=53.451 E(BOND)=199.397 E(ANGL)=330.999 | | E(IMPR)=106.113 E(VDW )=17.098 E(CDIH)=95.970 E(NOE )=126.101 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1691.360 E(kin)=809.778 temperature=1009.910 | | Etotal =881.583 grad(E)=55.170 E(BOND)=207.080 E(ANGL)=331.985 | | E(IMPR)=86.861 E(VDW )=20.205 E(CDIH)=98.523 E(NOE )=136.928 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1766.621 E(kin)=819.876 temperature=1022.503 | | Etotal =946.745 grad(E)=57.131 E(BOND)=199.665 E(ANGL)=366.068 | | E(IMPR)=96.978 E(VDW )=20.154 E(CDIH)=87.402 E(NOE )=176.479 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1707.530 E(kin)=787.606 temperature=982.259 | | Etotal =919.924 grad(E)=55.110 E(BOND)=206.361 E(ANGL)=374.719 | | E(IMPR)=98.083 E(VDW )=21.339 E(CDIH)=55.675 E(NOE )=163.745 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1662.812 E(kin)=770.870 temperature=961.386 | | Etotal =891.942 grad(E)=56.614 E(BOND)=205.883 E(ANGL)=398.702 | | E(IMPR)=116.205 E(VDW )=20.704 E(CDIH)=48.530 E(NOE )=101.918 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1662.151 E(kin)=770.471 temperature=960.889 | | Etotal =891.680 grad(E)=53.135 E(BOND)=197.899 E(ANGL)=398.023 | | E(IMPR)=122.266 E(VDW )=20.731 E(CDIH)=82.642 E(NOE )=70.118 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1643.715 E(kin)=824.524 temperature=1028.301 | | Etotal =819.191 grad(E)=55.571 E(BOND)=184.174 E(ANGL)=376.765 | | E(IMPR)=82.095 E(VDW )=19.798 E(CDIH)=54.380 E(NOE )=101.979 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1639.168 E(kin)=780.466 temperature=973.354 | | Etotal =858.702 grad(E)=54.642 E(BOND)=207.254 E(ANGL)=391.097 | | E(IMPR)=87.762 E(VDW )=16.696 E(CDIH)=52.100 E(NOE )=103.792 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1638.660 E(kin)=839.332 temperature=1046.769 | | Etotal =799.328 grad(E)=55.195 E(BOND)=191.111 E(ANGL)=388.864 | | E(IMPR)=84.475 E(VDW )=15.014 E(CDIH)=51.567 E(NOE )=68.296 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1587.602 E(kin)=835.865 temperature=1042.445 | | Etotal =751.737 grad(E)=54.716 E(BOND)=194.544 E(ANGL)=343.266 | | E(IMPR)=80.780 E(VDW )=17.080 E(CDIH)=52.952 E(NOE )=63.116 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1497.591 E(kin)=797.454 temperature=994.541 | | Etotal =700.137 grad(E)=52.780 E(BOND)=180.740 E(ANGL)=332.504 | | E(IMPR)=82.430 E(VDW )=19.741 E(CDIH)=45.912 E(NOE )=38.810 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1551.577 E(kin)=791.989 temperature=987.725 | | Etotal =759.588 grad(E)=54.424 E(BOND)=182.980 E(ANGL)=375.897 | | E(IMPR)=111.564 E(VDW )=24.375 E(CDIH)=46.648 E(NOE )=18.123 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1515.714 E(kin)=796.828 temperature=993.760 | | Etotal =718.886 grad(E)=53.182 E(BOND)=177.232 E(ANGL)=380.675 | | E(IMPR)=88.335 E(VDW )=26.191 E(CDIH)=41.687 E(NOE )=4.767 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1568.222 E(kin)=803.556 temperature=1002.150 | | Etotal =764.666 grad(E)=56.057 E(BOND)=199.751 E(ANGL)=388.475 | | E(IMPR)=85.653 E(VDW )=25.389 E(CDIH)=49.502 E(NOE )=15.896 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1620.616 E(kin)=758.874 temperature=946.426 | | Etotal =861.742 grad(E)=57.835 E(BOND)=232.513 E(ANGL)=414.246 | | E(IMPR)=117.438 E(VDW )=25.234 E(CDIH)=47.117 E(NOE )=25.193 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1618.799 E(kin)=793.742 temperature=989.911 | | Etotal =825.057 grad(E)=58.644 E(BOND)=218.538 E(ANGL)=412.814 | | E(IMPR)=93.786 E(VDW )=25.748 E(CDIH)=39.507 E(NOE )=34.664 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1567.863 E(kin)=784.866 temperature=978.841 | | Etotal =782.997 grad(E)=55.061 E(BOND)=175.946 E(ANGL)=386.804 | | E(IMPR)=122.654 E(VDW )=24.739 E(CDIH)=47.032 E(NOE )=25.823 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1560.992 E(kin)=815.786 temperature=1017.404 | | Etotal =745.205 grad(E)=55.430 E(BOND)=196.847 E(ANGL)=347.262 | | E(IMPR)=81.100 E(VDW )=25.242 E(CDIH)=63.784 E(NOE )=30.970 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1568.904 E(kin)=786.014 temperature=980.273 | | Etotal =782.889 grad(E)=51.857 E(BOND)=210.568 E(ANGL)=404.503 | | E(IMPR)=51.556 E(VDW )=27.002 E(CDIH)=67.773 E(NOE )=21.488 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1576.935 E(kin)=794.641 temperature=991.032 | | Etotal =782.294 grad(E)=56.418 E(BOND)=227.955 E(ANGL)=348.740 | | E(IMPR)=87.692 E(VDW )=27.325 E(CDIH)=71.468 E(NOE )=19.114 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1551.629 E(kin)=771.095 temperature=961.667 | | Etotal =780.534 grad(E)=56.276 E(BOND)=186.902 E(ANGL)=403.957 | | E(IMPR)=77.319 E(VDW )=24.751 E(CDIH)=63.831 E(NOE )=23.774 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1564.661 E(kin)=814.309 temperature=1015.561 | | Etotal =750.352 grad(E)=54.625 E(BOND)=198.790 E(ANGL)=369.508 | | E(IMPR)=79.879 E(VDW )=26.720 E(CDIH)=48.561 E(NOE )=26.895 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1598.938 E(kin)=789.292 temperature=984.361 | | Etotal =809.646 grad(E)=58.031 E(BOND)=215.577 E(ANGL)=379.999 | | E(IMPR)=85.341 E(VDW )=26.922 E(CDIH)=67.690 E(NOE )=34.117 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1642.118 E(kin)=811.882 temperature=1012.534 | | Etotal =830.235 grad(E)=57.125 E(BOND)=219.061 E(ANGL)=383.099 | | E(IMPR)=98.718 E(VDW )=30.305 E(CDIH)=64.285 E(NOE )=34.767 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1600.484 E(kin)=848.948 temperature=1058.762 | | Etotal =751.536 grad(E)=56.360 E(BOND)=205.946 E(ANGL)=352.287 | | E(IMPR)=68.579 E(VDW )=28.870 E(CDIH)=56.466 E(NOE )=39.388 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1599.166 E(kin)=814.113 temperature=1015.317 | | Etotal =785.053 grad(E)=55.297 E(BOND)=205.098 E(ANGL)=366.418 | | E(IMPR)=84.338 E(VDW )=26.168 E(CDIH)=66.156 E(NOE )=36.875 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1596.307 E(kin)=782.924 temperature=976.419 | | Etotal =813.383 grad(E)=58.439 E(BOND)=246.492 E(ANGL)=347.663 | | E(IMPR)=103.643 E(VDW )=25.288 E(CDIH)=53.631 E(NOE )=36.667 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1621.559 E(kin)=794.816 temperature=991.251 | | Etotal =826.742 grad(E)=59.512 E(BOND)=201.625 E(ANGL)=397.918 | | E(IMPR)=117.049 E(VDW )=24.428 E(CDIH)=51.803 E(NOE )=33.920 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1612.421 E(kin)=781.778 temperature=974.991 | | Etotal =830.643 grad(E)=58.978 E(BOND)=226.093 E(ANGL)=394.755 | | E(IMPR)=82.960 E(VDW )=21.772 E(CDIH)=61.971 E(NOE )=43.091 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1609.875 E(kin)=789.577 temperature=984.717 | | Etotal =820.298 grad(E)=59.678 E(BOND)=239.417 E(ANGL)=363.835 | | E(IMPR)=107.934 E(VDW )=21.628 E(CDIH)=61.433 E(NOE )=26.050 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1589.227 E(kin)=796.450 temperature=993.288 | | Etotal =792.778 grad(E)=57.693 E(BOND)=209.031 E(ANGL)=383.122 | | E(IMPR)=93.730 E(VDW )=22.945 E(CDIH)=55.090 E(NOE )=28.859 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1576.283 E(kin)=830.670 temperature=1035.966 | | Etotal =745.613 grad(E)=58.398 E(BOND)=206.265 E(ANGL)=352.370 | | E(IMPR)=78.600 E(VDW )=23.100 E(CDIH)=55.720 E(NOE )=29.557 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1547.745 E(kin)=842.077 temperature=1050.192 | | Etotal =705.668 grad(E)=54.078 E(BOND)=199.054 E(ANGL)=335.128 | | E(IMPR)=72.847 E(VDW )=19.763 E(CDIH)=51.653 E(NOE )=27.223 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1524.993 E(kin)=823.305 temperature=1026.780 | | Etotal =701.689 grad(E)=56.408 E(BOND)=193.174 E(ANGL)=351.369 | | E(IMPR)=86.640 E(VDW )=18.542 E(CDIH)=41.216 E(NOE )=10.748 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1555.038 E(kin)=811.328 temperature=1011.843 | | Etotal =743.711 grad(E)=56.845 E(BOND)=206.075 E(ANGL)=367.133 | | E(IMPR)=93.668 E(VDW )=20.078 E(CDIH)=29.398 E(NOE )=27.357 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1609.420 E(kin)=786.272 temperature=980.595 | | Etotal =823.148 grad(E)=59.947 E(BOND)=240.559 E(ANGL)=390.090 | | E(IMPR)=87.897 E(VDW )=21.555 E(CDIH)=39.799 E(NOE )=43.248 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1606.001 E(kin)=826.653 temperature=1030.955 | | Etotal =779.349 grad(E)=56.461 E(BOND)=234.670 E(ANGL)=352.100 | | E(IMPR)=97.144 E(VDW )=21.819 E(CDIH)=46.168 E(NOE )=27.448 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1541.909 E(kin)=776.484 temperature=968.388 | | Etotal =765.425 grad(E)=58.288 E(BOND)=226.891 E(ANGL)=364.987 | | E(IMPR)=95.615 E(VDW )=21.705 E(CDIH)=30.309 E(NOE )=25.919 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1565.158 E(kin)=805.352 temperature=1004.390 | | Etotal =759.806 grad(E)=57.387 E(BOND)=211.517 E(ANGL)=372.429 | | E(IMPR)=95.515 E(VDW )=20.874 E(CDIH)=33.529 E(NOE )=25.943 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1583.278 E(kin)=818.905 temperature=1021.294 | | Etotal =764.372 grad(E)=58.135 E(BOND)=203.478 E(ANGL)=359.669 | | E(IMPR)=88.302 E(VDW )=21.192 E(CDIH)=49.916 E(NOE )=41.815 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1588.711 E(kin)=810.118 temperature=1010.335 | | Etotal =778.592 grad(E)=61.273 E(BOND)=216.337 E(ANGL)=376.536 | | E(IMPR)=93.145 E(VDW )=21.680 E(CDIH)=42.899 E(NOE )=27.995 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1570.324 E(kin)=802.842 temperature=1001.260 | | Etotal =767.482 grad(E)=61.043 E(BOND)=219.185 E(ANGL)=361.992 | | E(IMPR)=102.425 E(VDW )=21.467 E(CDIH)=36.288 E(NOE )=26.125 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1603.356 E(kin)=780.484 temperature=973.377 | | Etotal =822.871 grad(E)=61.945 E(BOND)=245.700 E(ANGL)=393.265 | | E(IMPR)=101.348 E(VDW )=20.205 E(CDIH)=39.405 E(NOE )=22.948 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1560.345 E(kin)=792.003 temperature=987.742 | | Etotal =768.342 grad(E)=60.887 E(BOND)=229.424 E(ANGL)=339.607 | | E(IMPR)=115.153 E(VDW )=20.696 E(CDIH)=30.647 E(NOE )=32.815 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1552.625 E(kin)=823.640 temperature=1027.198 | | Etotal =728.985 grad(E)=59.656 E(BOND)=237.198 E(ANGL)=338.805 | | E(IMPR)=75.287 E(VDW )=21.440 E(CDIH)=30.178 E(NOE )=26.076 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1618.250 E(kin)=778.589 temperature=971.013 | | Etotal =839.662 grad(E)=59.843 E(BOND)=237.871 E(ANGL)=413.369 | | E(IMPR)=107.441 E(VDW )=21.203 E(CDIH)=29.949 E(NOE )=29.829 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1546.118 E(kin)=805.379 temperature=1004.424 | | Etotal =740.739 grad(E)=58.341 E(BOND)=222.185 E(ANGL)=376.721 | | E(IMPR)=73.203 E(VDW )=19.949 E(CDIH)=26.378 E(NOE )=22.303 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1593.030 E(kin)=812.994 temperature=1013.921 | | Etotal =780.036 grad(E)=57.720 E(BOND)=204.047 E(ANGL)=424.780 | | E(IMPR)=78.690 E(VDW )=18.912 E(CDIH)=31.947 E(NOE )=21.661 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1543.555 E(kin)=775.092 temperature=966.652 | | Etotal =768.463 grad(E)=61.172 E(BOND)=240.561 E(ANGL)=376.495 | | E(IMPR)=76.297 E(VDW )=18.621 E(CDIH)=38.993 E(NOE )=17.497 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1516.752 E(kin)=795.335 temperature=991.898 | | Etotal =721.417 grad(E)=59.631 E(BOND)=238.218 E(ANGL)=347.307 | | E(IMPR)=73.734 E(VDW )=19.905 E(CDIH)=25.166 E(NOE )=17.087 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1551.639 E(kin)=813.888 temperature=1015.037 | | Etotal =737.751 grad(E)=59.375 E(BOND)=210.340 E(ANGL)=352.433 | | E(IMPR)=89.670 E(VDW )=18.277 E(CDIH)=36.739 E(NOE )=30.292 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1565.404 E(kin)=799.045 temperature=996.525 | | Etotal =766.359 grad(E)=60.831 E(BOND)=255.629 E(ANGL)=347.229 | | E(IMPR)=98.236 E(VDW )=18.193 E(CDIH)=32.439 E(NOE )=14.632 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1582.041 E(kin)=780.458 temperature=973.344 | | Etotal =801.583 grad(E)=61.716 E(BOND)=242.089 E(ANGL)=392.506 | | E(IMPR)=91.038 E(VDW )=20.692 E(CDIH)=31.811 E(NOE )=23.447 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1576.068 E(kin)=832.841 temperature=1038.673 | | Etotal =743.227 grad(E)=61.046 E(BOND)=223.385 E(ANGL)=386.013 | | E(IMPR)=59.217 E(VDW )=21.648 E(CDIH)=36.872 E(NOE )=16.093 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1592.361 E(kin)=823.983 temperature=1027.626 | | Etotal =768.378 grad(E)=62.521 E(BOND)=228.808 E(ANGL)=350.661 | | E(IMPR)=115.369 E(VDW )=22.669 E(CDIH)=34.971 E(NOE )=15.900 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1572.163 E(kin)=838.839 temperature=1046.154 | | Etotal =733.324 grad(E)=59.347 E(BOND)=211.684 E(ANGL)=351.387 | | E(IMPR)=75.987 E(VDW )=23.491 E(CDIH)=46.795 E(NOE )=23.980 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1581.304 E(kin)=816.743 temperature=1018.597 | | Etotal =764.561 grad(E)=62.074 E(BOND)=257.814 E(ANGL)=347.478 | | E(IMPR)=85.200 E(VDW )=24.362 E(CDIH)=34.605 E(NOE )=15.103 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1577.082 E(kin)=842.058 temperature=1050.168 | | Etotal =735.024 grad(E)=58.724 E(BOND)=209.295 E(ANGL)=358.051 | | E(IMPR)=82.280 E(VDW )=25.448 E(CDIH)=38.286 E(NOE )=21.663 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1584.921 E(kin)=827.684 temperature=1032.241 | | Etotal =757.238 grad(E)=59.600 E(BOND)=235.462 E(ANGL)=356.425 | | E(IMPR)=74.517 E(VDW )=25.901 E(CDIH)=35.343 E(NOE )=29.591 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1573.821 E(kin)=816.782 temperature=1018.645 | | Etotal =757.039 grad(E)=60.672 E(BOND)=232.709 E(ANGL)=361.096 | | E(IMPR)=67.420 E(VDW )=29.889 E(CDIH)=40.670 E(NOE )=25.257 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1621.937 E(kin)=751.540 temperature=937.279 | | Etotal =870.397 grad(E)=61.490 E(BOND)=227.930 E(ANGL)=447.428 | | E(IMPR)=94.138 E(VDW )=30.185 E(CDIH)=51.305 E(NOE )=19.410 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1614.104 E(kin)=861.752 temperature=1074.729 | | Etotal =752.352 grad(E)=56.771 E(BOND)=232.088 E(ANGL)=337.053 | | E(IMPR)=81.270 E(VDW )=29.481 E(CDIH)=42.323 E(NOE )=30.138 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1615.981 E(kin)=798.920 temperature=996.369 | | Etotal =817.061 grad(E)=60.027 E(BOND)=240.236 E(ANGL)=381.620 | | E(IMPR)=98.817 E(VDW )=29.273 E(CDIH)=38.979 E(NOE )=28.136 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1633.141 E(kin)=796.599 temperature=993.474 | | Etotal =836.542 grad(E)=62.927 E(BOND)=249.749 E(ANGL)=393.072 | | E(IMPR)=88.402 E(VDW )=26.718 E(CDIH)=47.547 E(NOE )=31.054 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1634.961 E(kin)=825.293 temperature=1029.259 | | Etotal =809.668 grad(E)=58.364 E(BOND)=237.748 E(ANGL)=380.134 | | E(IMPR)=105.067 E(VDW )=24.791 E(CDIH)=37.000 E(NOE )=24.929 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1647.583 E(kin)=793.784 temperature=989.964 | | Etotal =853.798 grad(E)=61.470 E(BOND)=254.877 E(ANGL)=414.381 | | E(IMPR)=88.221 E(VDW )=26.182 E(CDIH)=35.531 E(NOE )=34.606 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1596.603 E(kin)=839.078 temperature=1046.451 | | Etotal =757.526 grad(E)=59.859 E(BOND)=218.633 E(ANGL)=367.461 | | E(IMPR)=73.319 E(VDW )=23.189 E(CDIH)=38.474 E(NOE )=36.449 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1604.443 E(kin)=814.295 temperature=1015.544 | | Etotal =790.148 grad(E)=60.752 E(BOND)=239.109 E(ANGL)=373.500 | | E(IMPR)=90.084 E(VDW )=24.147 E(CDIH)=47.201 E(NOE )=16.107 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1584.891 E(kin)=761.148 temperature=949.262 | | Etotal =823.743 grad(E)=61.421 E(BOND)=255.014 E(ANGL)=401.319 | | E(IMPR)=83.202 E(VDW )=23.052 E(CDIH)=43.845 E(NOE )=17.311 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1618.519 E(kin)=811.549 temperature=1012.119 | | Etotal =806.970 grad(E)=61.197 E(BOND)=243.331 E(ANGL)=404.814 | | E(IMPR)=88.898 E(VDW )=23.492 E(CDIH)=32.166 E(NOE )=14.268 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1592.895 E(kin)=825.067 temperature=1028.978 | | Etotal =767.828 grad(E)=59.320 E(BOND)=228.914 E(ANGL)=376.072 | | E(IMPR)=83.014 E(VDW )=21.732 E(CDIH)=40.703 E(NOE )=17.393 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1592.872 E(kin)=842.305 temperature=1050.476 | | Etotal =750.567 grad(E)=56.402 E(BOND)=229.459 E(ANGL)=369.632 | | E(IMPR)=78.448 E(VDW )=20.479 E(CDIH)=41.907 E(NOE )=10.642 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1607.178 E(kin)=798.376 temperature=995.690 | | Etotal =808.802 grad(E)=60.164 E(BOND)=223.480 E(ANGL)=413.478 | | E(IMPR)=74.819 E(VDW )=20.350 E(CDIH)=59.643 E(NOE )=17.031 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1618.967 E(kin)=821.258 temperature=1024.228 | | Etotal =797.709 grad(E)=61.371 E(BOND)=238.453 E(ANGL)=396.061 | | E(IMPR)=73.639 E(VDW )=18.138 E(CDIH)=40.712 E(NOE )=30.706 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1586.475 E(kin)=797.928 temperature=995.132 | | Etotal =788.547 grad(E)=60.051 E(BOND)=237.712 E(ANGL)=389.438 | | E(IMPR)=91.547 E(VDW )=16.500 E(CDIH)=39.473 E(NOE )=13.876 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1597.458 E(kin)=778.386 temperature=970.759 | | Etotal =819.073 grad(E)=62.423 E(BOND)=242.814 E(ANGL)=408.055 | | E(IMPR)=71.100 E(VDW )=15.724 E(CDIH)=57.210 E(NOE )=24.170 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1575.418 E(kin)=849.373 temperature=1059.291 | | Etotal =726.045 grad(E)=59.807 E(BOND)=233.851 E(ANGL)=321.659 | | E(IMPR)=95.930 E(VDW )=15.563 E(CDIH)=48.615 E(NOE )=10.427 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1604.430 E(kin)=816.263 temperature=1017.999 | | Etotal =788.167 grad(E)=59.563 E(BOND)=245.015 E(ANGL)=378.349 | | E(IMPR)=79.319 E(VDW )=18.352 E(CDIH)=55.131 E(NOE )=12.001 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1621.047 E(kin)=788.042 temperature=982.803 | | Etotal =833.005 grad(E)=63.569 E(BOND)=259.912 E(ANGL)=404.643 | | E(IMPR)=74.427 E(VDW )=19.190 E(CDIH)=50.915 E(NOE )=23.918 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1601.799 E(kin)=792.525 temperature=988.394 | | Etotal =809.273 grad(E)=63.349 E(BOND)=258.501 E(ANGL)=398.470 | | E(IMPR)=61.728 E(VDW )=20.002 E(CDIH)=41.218 E(NOE )=29.355 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1587.305 E(kin)=782.055 temperature=975.336 | | Etotal =805.250 grad(E)=62.871 E(BOND)=258.304 E(ANGL)=378.684 | | E(IMPR)=95.232 E(VDW )=21.452 E(CDIH)=35.056 E(NOE )=16.522 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1633.958 E(kin)=798.689 temperature=996.081 | | Etotal =835.269 grad(E)=62.324 E(BOND)=245.011 E(ANGL)=406.045 | | E(IMPR)=86.959 E(VDW )=22.372 E(CDIH)=52.894 E(NOE )=21.988 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1631.414 E(kin)=803.786 temperature=1002.438 | | Etotal =827.628 grad(E)=62.371 E(BOND)=226.870 E(ANGL)=406.439 | | E(IMPR)=101.984 E(VDW )=22.419 E(CDIH)=51.357 E(NOE )=18.560 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1614.812 E(kin)=816.607 temperature=1018.427 | | Etotal =798.205 grad(E)=62.984 E(BOND)=223.100 E(ANGL)=409.878 | | E(IMPR)=69.508 E(VDW )=21.841 E(CDIH)=55.984 E(NOE )=17.894 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1648.845 E(kin)=775.182 temperature=966.764 | | Etotal =873.664 grad(E)=63.821 E(BOND)=232.801 E(ANGL)=428.531 | | E(IMPR)=94.607 E(VDW )=19.026 E(CDIH)=68.110 E(NOE )=30.590 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1632.403 E(kin)=807.167 temperature=1006.655 | | Etotal =825.236 grad(E)=63.341 E(BOND)=253.082 E(ANGL)=355.115 | | E(IMPR)=105.020 E(VDW )=17.193 E(CDIH)=61.232 E(NOE )=33.593 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1593.313 E(kin)=798.722 temperature=996.122 | | Etotal =794.591 grad(E)=62.714 E(BOND)=247.914 E(ANGL)=368.256 | | E(IMPR)=77.046 E(VDW )=18.463 E(CDIH)=57.184 E(NOE )=25.728 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1618.428 E(kin)=816.310 temperature=1018.057 | | Etotal =802.118 grad(E)=61.677 E(BOND)=246.800 E(ANGL)=342.464 | | E(IMPR)=114.938 E(VDW )=19.259 E(CDIH)=49.947 E(NOE )=28.711 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1601.209 E(kin)=850.998 temperature=1061.317 | | Etotal =750.212 grad(E)=58.706 E(BOND)=228.157 E(ANGL)=347.766 | | E(IMPR)=62.914 E(VDW )=22.190 E(CDIH)=63.571 E(NOE )=25.614 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1634.864 E(kin)=799.920 temperature=997.616 | | Etotal =834.944 grad(E)=61.777 E(BOND)=259.486 E(ANGL)=362.294 | | E(IMPR)=86.646 E(VDW )=21.443 E(CDIH)=71.364 E(NOE )=33.711 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1618.640 E(kin)=819.512 temperature=1022.051 | | Etotal =799.127 grad(E)=62.071 E(BOND)=246.610 E(ANGL)=390.250 | | E(IMPR)=67.504 E(VDW )=21.069 E(CDIH)=61.499 E(NOE )=12.196 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1591.351 E(kin)=786.385 temperature=980.736 | | Etotal =804.966 grad(E)=62.151 E(BOND)=250.185 E(ANGL)=390.278 | | E(IMPR)=76.268 E(VDW )=20.813 E(CDIH)=50.085 E(NOE )=17.337 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1593.687 E(kin)=855.421 temperature=1066.834 | | Etotal =738.266 grad(E)=56.393 E(BOND)=212.963 E(ANGL)=358.737 | | E(IMPR)=79.572 E(VDW )=17.611 E(CDIH)=50.252 E(NOE )=19.130 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1582.658 E(kin)=784.199 temperature=978.009 | | Etotal =798.460 grad(E)=61.986 E(BOND)=245.514 E(ANGL)=399.275 | | E(IMPR)=78.991 E(VDW )=15.519 E(CDIH)=38.835 E(NOE )=20.325 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1587.142 E(kin)=789.858 temperature=985.067 | | Etotal =797.284 grad(E)=62.572 E(BOND)=255.091 E(ANGL)=374.804 | | E(IMPR)=90.147 E(VDW )=14.301 E(CDIH)=39.594 E(NOE )=23.347 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1582.238 E(kin)=817.010 temperature=1018.929 | | Etotal =765.229 grad(E)=61.243 E(BOND)=239.416 E(ANGL)=370.865 | | E(IMPR)=75.969 E(VDW )=14.629 E(CDIH)=33.965 E(NOE )=30.385 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1583.137 E(kin)=795.390 temperature=991.967 | | Etotal =787.747 grad(E)=61.381 E(BOND)=237.552 E(ANGL)=397.378 | | E(IMPR)=75.484 E(VDW )=14.402 E(CDIH)=36.618 E(NOE )=26.312 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1603.365 E(kin)=723.397 temperature=902.181 | | Etotal =879.968 grad(E)=65.837 E(BOND)=254.944 E(ANGL)=459.627 | | E(IMPR)=89.072 E(VDW )=15.624 E(CDIH)=46.535 E(NOE )=14.165 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1618.863 E(kin)=818.186 temperature=1020.397 | | Etotal =800.677 grad(E)=59.029 E(BOND)=235.980 E(ANGL)=404.364 | | E(IMPR)=82.780 E(VDW )=15.716 E(CDIH)=47.124 E(NOE )=14.712 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1619.337 E(kin)=830.656 temperature=1035.948 | | Etotal =788.681 grad(E)=62.376 E(BOND)=254.122 E(ANGL)=363.734 | | E(IMPR)=90.224 E(VDW )=16.314 E(CDIH)=46.555 E(NOE )=17.732 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1616.081 E(kin)=754.004 temperature=940.352 | | Etotal =862.077 grad(E)=65.501 E(BOND)=269.526 E(ANGL)=427.587 | | E(IMPR)=71.968 E(VDW )=18.005 E(CDIH)=49.074 E(NOE )=25.917 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1617.127 E(kin)=805.733 temperature=1004.866 | | Etotal =811.394 grad(E)=62.706 E(BOND)=258.737 E(ANGL)=384.446 | | E(IMPR)=87.288 E(VDW )=21.359 E(CDIH)=40.543 E(NOE )=19.020 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1610.264 E(kin)=775.993 temperature=967.776 | | Etotal =834.271 grad(E)=63.604 E(BOND)=245.378 E(ANGL)=410.087 | | E(IMPR)=84.407 E(VDW )=21.535 E(CDIH)=35.762 E(NOE )=37.102 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1617.072 E(kin)=782.201 temperature=975.518 | | Etotal =834.871 grad(E)=62.432 E(BOND)=255.513 E(ANGL)=398.866 | | E(IMPR)=85.097 E(VDW )=24.794 E(CDIH)=40.699 E(NOE )=29.903 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1630.636 E(kin)=773.190 temperature=964.279 | | Etotal =857.447 grad(E)=66.251 E(BOND)=261.087 E(ANGL)=389.371 | | E(IMPR)=106.286 E(VDW )=26.255 E(CDIH)=44.257 E(NOE )=30.190 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1636.527 E(kin)=802.634 temperature=1001.000 | | Etotal =833.893 grad(E)=66.578 E(BOND)=258.690 E(ANGL)=417.405 | | E(IMPR)=62.346 E(VDW )=24.634 E(CDIH)=38.712 E(NOE )=32.106 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1643.773 E(kin)=819.179 temperature=1021.634 | | Etotal =824.595 grad(E)=65.445 E(BOND)=245.216 E(ANGL)=403.247 | | E(IMPR)=97.756 E(VDW )=24.997 E(CDIH)=36.513 E(NOE )=16.865 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1652.801 E(kin)=812.131 temperature=1012.845 | | Etotal =840.670 grad(E)=64.699 E(BOND)=278.128 E(ANGL)=386.499 | | E(IMPR)=90.203 E(VDW )=23.631 E(CDIH)=35.874 E(NOE )=26.335 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1622.667 E(kin)=786.454 temperature=980.822 | | Etotal =836.213 grad(E)=65.538 E(BOND)=260.704 E(ANGL)=414.553 | | E(IMPR)=76.054 E(VDW )=23.908 E(CDIH)=43.321 E(NOE )=17.671 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1621.490 E(kin)=813.173 temperature=1014.145 | | Etotal =808.317 grad(E)=64.246 E(BOND)=258.855 E(ANGL)=383.907 | | E(IMPR)=83.735 E(VDW )=23.209 E(CDIH)=35.915 E(NOE )=22.697 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1598.396 E(kin)=829.204 temperature=1034.137 | | Etotal =769.192 grad(E)=63.837 E(BOND)=253.482 E(ANGL)=359.122 | | E(IMPR)=76.418 E(VDW )=21.135 E(CDIH)=38.185 E(NOE )=20.850 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1591.113 E(kin)=799.030 temperature=996.506 | | Etotal =792.083 grad(E)=64.356 E(BOND)=230.520 E(ANGL)=399.821 | | E(IMPR)=82.559 E(VDW )=20.292 E(CDIH)=48.756 E(NOE )=10.135 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1604.848 E(kin)=802.899 temperature=1001.332 | | Etotal =801.949 grad(E)=60.357 E(BOND)=257.561 E(ANGL)=372.863 | | E(IMPR)=85.418 E(VDW )=20.590 E(CDIH)=51.080 E(NOE )=14.437 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1626.035 E(kin)=860.116 temperature=1072.689 | | Etotal =765.919 grad(E)=61.534 E(BOND)=240.610 E(ANGL)=375.552 | | E(IMPR)=64.730 E(VDW )=22.219 E(CDIH)=46.117 E(NOE )=16.693 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1613.632 E(kin)=767.691 temperature=957.422 | | Etotal =845.941 grad(E)=63.836 E(BOND)=274.504 E(ANGL)=389.523 | | E(IMPR)=95.375 E(VDW )=23.617 E(CDIH)=40.931 E(NOE )=21.990 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1611.059 E(kin)=850.851 temperature=1061.134 | | Etotal =760.209 grad(E)=60.792 E(BOND)=226.600 E(ANGL)=369.992 | | E(IMPR)=75.723 E(VDW )=25.788 E(CDIH)=38.709 E(NOE )=23.397 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1609.383 E(kin)=802.770 temperature=1001.170 | | Etotal =806.613 grad(E)=64.078 E(BOND)=259.264 E(ANGL)=375.809 | | E(IMPR)=76.631 E(VDW )=25.851 E(CDIH)=40.756 E(NOE )=28.302 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1648.056 E(kin)=806.651 temperature=1006.011 | | Etotal =841.405 grad(E)=66.119 E(BOND)=257.373 E(ANGL)=404.160 | | E(IMPR)=84.951 E(VDW )=26.589 E(CDIH)=53.448 E(NOE )=14.885 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1628.316 E(kin)=822.151 temperature=1025.341 | | Etotal =806.165 grad(E)=63.786 E(BOND)=272.020 E(ANGL)=359.862 | | E(IMPR)=72.113 E(VDW )=26.540 E(CDIH)=49.729 E(NOE )=25.901 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1652.800 E(kin)=839.595 temperature=1047.096 | | Etotal =813.205 grad(E)=65.517 E(BOND)=258.988 E(ANGL)=377.814 | | E(IMPR)=78.629 E(VDW )=26.627 E(CDIH)=40.295 E(NOE )=30.853 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1630.185 E(kin)=804.336 temperature=1003.124 | | Etotal =825.849 grad(E)=65.493 E(BOND)=259.214 E(ANGL)=402.272 | | E(IMPR)=85.608 E(VDW )=26.498 E(CDIH)=32.721 E(NOE )=19.535 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1610.616 E(kin)=793.247 temperature=989.293 | | Etotal =817.369 grad(E)=64.410 E(BOND)=248.712 E(ANGL)=394.918 | | E(IMPR)=85.476 E(VDW )=26.459 E(CDIH)=36.657 E(NOE )=25.146 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1615.652 E(kin)=835.206 temperature=1041.623 | | Etotal =780.446 grad(E)=62.119 E(BOND)=253.482 E(ANGL)=363.486 | | E(IMPR)=91.805 E(VDW )=28.704 E(CDIH)=31.594 E(NOE )=11.376 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1627.863 E(kin)=816.252 temperature=1017.984 | | Etotal =811.611 grad(E)=62.893 E(BOND)=260.634 E(ANGL)=394.936 | | E(IMPR)=81.807 E(VDW )=32.038 E(CDIH)=30.697 E(NOE )=11.499 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1609.191 E(kin)=844.748 temperature=1053.523 | | Etotal =764.442 grad(E)=63.814 E(BOND)=247.119 E(ANGL)=343.120 | | E(IMPR)=85.988 E(VDW )=31.219 E(CDIH)=33.876 E(NOE )=23.120 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1623.949 E(kin)=817.448 temperature=1019.476 | | Etotal =806.501 grad(E)=62.569 E(BOND)=259.037 E(ANGL)=370.833 | | E(IMPR)=95.537 E(VDW )=33.099 E(CDIH)=33.372 E(NOE )=14.623 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1629.157 E(kin)=805.965 temperature=1005.155 | | Etotal =823.192 grad(E)=64.388 E(BOND)=221.990 E(ANGL)=425.787 | | E(IMPR)=93.093 E(VDW )=33.053 E(CDIH)=33.281 E(NOE )=15.987 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1639.686 E(kin)=809.307 temperature=1009.323 | | Etotal =830.378 grad(E)=64.029 E(BOND)=253.265 E(ANGL)=407.553 | | E(IMPR)=84.098 E(VDW )=34.526 E(CDIH)=39.558 E(NOE )=11.379 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1632.385 E(kin)=824.399 temperature=1028.145 | | Etotal =807.986 grad(E)=65.980 E(BOND)=259.209 E(ANGL)=387.795 | | E(IMPR)=76.049 E(VDW )=34.555 E(CDIH)=32.107 E(NOE )=18.270 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1598.368 E(kin)=783.963 temperature=977.716 | | Etotal =814.404 grad(E)=63.499 E(BOND)=247.286 E(ANGL)=390.500 | | E(IMPR)=94.811 E(VDW )=31.999 E(CDIH)=33.635 E(NOE )=16.174 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1613.319 E(kin)=771.461 temperature=962.123 | | Etotal =841.858 grad(E)=67.411 E(BOND)=285.363 E(ANGL)=395.364 | | E(IMPR)=78.781 E(VDW )=29.537 E(CDIH)=31.443 E(NOE )=21.370 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1624.882 E(kin)=812.171 temperature=1012.895 | | Etotal =812.711 grad(E)=67.712 E(BOND)=282.168 E(ANGL)=377.687 | | E(IMPR)=67.109 E(VDW )=25.303 E(CDIH)=33.833 E(NOE )=26.610 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1589.573 E(kin)=841.863 temperature=1049.925 | | Etotal =747.710 grad(E)=64.188 E(BOND)=246.993 E(ANGL)=352.024 | | E(IMPR)=77.768 E(VDW )=21.642 E(CDIH)=40.956 E(NOE )=8.327 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1591.451 E(kin)=760.227 temperature=948.113 | | Etotal =831.224 grad(E)=69.262 E(BOND)=306.940 E(ANGL)=358.275 | | E(IMPR)=95.670 E(VDW )=20.576 E(CDIH)=32.915 E(NOE )=16.846 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1594.236 E(kin)=805.603 temperature=1004.703 | | Etotal =788.634 grad(E)=65.104 E(BOND)=263.295 E(ANGL)=385.987 | | E(IMPR)=69.267 E(VDW )=21.565 E(CDIH)=37.396 E(NOE )=11.124 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1603.202 E(kin)=833.531 temperature=1039.534 | | Etotal =769.672 grad(E)=64.545 E(BOND)=249.028 E(ANGL)=368.928 | | E(IMPR)=61.547 E(VDW )=22.689 E(CDIH)=47.392 E(NOE )=20.089 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1587.798 E(kin)=786.043 temperature=980.310 | | Etotal =801.755 grad(E)=63.290 E(BOND)=250.158 E(ANGL)=385.234 | | E(IMPR)=84.980 E(VDW )=24.195 E(CDIH)=44.478 E(NOE )=12.709 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1623.636 E(kin)=808.035 temperature=1007.737 | | Etotal =815.600 grad(E)=66.669 E(BOND)=292.150 E(ANGL)=369.905 | | E(IMPR)=74.114 E(VDW )=25.332 E(CDIH)=39.691 E(NOE )=14.409 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1598.357 E(kin)=797.343 temperature=994.402 | | Etotal =801.014 grad(E)=64.799 E(BOND)=281.898 E(ANGL)=354.897 | | E(IMPR)=79.778 E(VDW )=21.688 E(CDIH)=36.429 E(NOE )=26.326 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1580.463 E(kin)=824.366 temperature=1028.104 | | Etotal =756.097 grad(E)=61.624 E(BOND)=212.820 E(ANGL)=397.233 | | E(IMPR)=65.226 E(VDW )=21.061 E(CDIH)=42.381 E(NOE )=17.377 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1603.091 E(kin)=799.252 temperature=996.783 | | Etotal =803.839 grad(E)=64.995 E(BOND)=239.509 E(ANGL)=414.989 | | E(IMPR)=70.360 E(VDW )=21.240 E(CDIH)=36.742 E(NOE )=20.999 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1594.493 E(kin)=817.874 temperature=1020.008 | | Etotal =776.619 grad(E)=62.879 E(BOND)=248.210 E(ANGL)=382.736 | | E(IMPR)=70.400 E(VDW )=20.882 E(CDIH)=31.358 E(NOE )=23.032 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1597.829 E(kin)=772.288 temperature=963.155 | | Etotal =825.541 grad(E)=68.544 E(BOND)=310.644 E(ANGL)=385.015 | | E(IMPR)=62.623 E(VDW )=17.631 E(CDIH)=34.746 E(NOE )=14.882 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1596.252 E(kin)=844.768 temperature=1053.548 | | Etotal =751.484 grad(E)=62.866 E(BOND)=242.828 E(ANGL)=367.047 | | E(IMPR)=73.642 E(VDW )=15.870 E(CDIH)=36.594 E(NOE )=15.503 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1585.569 E(kin)=787.867 temperature=982.584 | | Etotal =797.702 grad(E)=67.347 E(BOND)=269.335 E(ANGL)=371.891 | | E(IMPR)=87.782 E(VDW )=14.890 E(CDIH)=32.657 E(NOE )=21.147 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1583.604 E(kin)=800.653 temperature=998.530 | | Etotal =782.951 grad(E)=65.821 E(BOND)=269.535 E(ANGL)=365.021 | | E(IMPR)=80.393 E(VDW )=15.121 E(CDIH)=41.738 E(NOE )=11.143 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1601.332 E(kin)=803.792 temperature=1002.446 | | Etotal =797.540 grad(E)=67.849 E(BOND)=272.188 E(ANGL)=373.602 | | E(IMPR)=86.256 E(VDW )=16.287 E(CDIH)=39.195 E(NOE )=10.011 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1597.363 E(kin)=839.395 temperature=1046.848 | | Etotal =757.967 grad(E)=65.606 E(BOND)=253.311 E(ANGL)=378.639 | | E(IMPR)=64.319 E(VDW )=16.540 E(CDIH)=31.717 E(NOE )=13.441 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1602.420 E(kin)=804.594 temperature=1003.445 | | Etotal =797.826 grad(E)=69.241 E(BOND)=270.623 E(ANGL)=379.968 | | E(IMPR)=78.164 E(VDW )=18.067 E(CDIH)=32.077 E(NOE )=18.927 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1617.592 E(kin)=787.770 temperature=982.463 | | Etotal =829.823 grad(E)=67.597 E(BOND)=280.401 E(ANGL)=389.901 | | E(IMPR)=80.448 E(VDW )=21.011 E(CDIH)=39.628 E(NOE )=18.434 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1616.512 E(kin)=857.797 temperature=1069.797 | | Etotal =758.715 grad(E)=62.255 E(BOND)=238.021 E(ANGL)=382.623 | | E(IMPR)=60.681 E(VDW )=18.627 E(CDIH)=33.778 E(NOE )=24.986 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1595.609 E(kin)=801.134 temperature=999.130 | | Etotal =794.475 grad(E)=65.849 E(BOND)=295.138 E(ANGL)=345.761 | | E(IMPR)=66.257 E(VDW )=16.368 E(CDIH)=30.412 E(NOE )=40.539 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1582.554 E(kin)=817.524 temperature=1019.571 | | Etotal =765.030 grad(E)=65.316 E(BOND)=239.472 E(ANGL)=386.768 | | E(IMPR)=63.023 E(VDW )=15.665 E(CDIH)=36.503 E(NOE )=23.600 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1578.417 E(kin)=815.816 temperature=1017.441 | | Etotal =762.601 grad(E)=66.130 E(BOND)=267.499 E(ANGL)=364.247 | | E(IMPR)=62.495 E(VDW )=14.280 E(CDIH)=33.885 E(NOE )=20.195 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1597.282 E(kin)=785.996 temperature=980.251 | | Etotal =811.286 grad(E)=66.641 E(BOND)=265.739 E(ANGL)=397.562 | | E(IMPR)=76.614 E(VDW )=13.656 E(CDIH)=30.643 E(NOE )=27.072 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1601.117 E(kin)=769.713 temperature=959.943 | | Etotal =831.404 grad(E)=68.866 E(BOND)=276.240 E(ANGL)=403.969 | | E(IMPR)=81.620 E(VDW )=13.150 E(CDIH)=34.088 E(NOE )=22.337 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1601.609 E(kin)=815.085 temperature=1016.528 | | Etotal =786.524 grad(E)=67.822 E(BOND)=281.187 E(ANGL)=357.079 | | E(IMPR)=81.973 E(VDW )=13.075 E(CDIH)=32.644 E(NOE )=20.566 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1595.214 E(kin)=801.977 temperature=1000.181 | | Etotal =793.237 grad(E)=68.794 E(BOND)=277.566 E(ANGL)=362.944 | | E(IMPR)=69.074 E(VDW )=14.065 E(CDIH)=35.271 E(NOE )=34.317 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1635.621 E(kin)=851.197 temperature=1061.565 | | Etotal =784.424 grad(E)=64.664 E(BOND)=252.820 E(ANGL)=394.463 | | E(IMPR)=62.710 E(VDW )=15.449 E(CDIH)=30.710 E(NOE )=28.273 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1586.365 E(kin)=792.255 temperature=988.057 | | Etotal =794.110 grad(E)=68.435 E(BOND)=281.077 E(ANGL)=369.992 | | E(IMPR)=80.718 E(VDW )=15.488 E(CDIH)=24.882 E(NOE )=21.953 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1595.842 E(kin)=795.117 temperature=991.626 | | Etotal =800.725 grad(E)=66.609 E(BOND)=263.950 E(ANGL)=397.869 | | E(IMPR)=69.898 E(VDW )=17.418 E(CDIH)=37.691 E(NOE )=13.900 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1604.800 E(kin)=736.860 temperature=918.971 | | Etotal =867.939 grad(E)=69.928 E(BOND)=287.808 E(ANGL)=400.942 | | E(IMPR)=85.698 E(VDW )=16.760 E(CDIH)=42.209 E(NOE )=34.522 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1599.114 E(kin)=814.933 temperature=1016.339 | | Etotal =784.182 grad(E)=66.125 E(BOND)=250.502 E(ANGL)=385.160 | | E(IMPR)=81.375 E(VDW )=16.914 E(CDIH)=33.549 E(NOE )=16.681 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1613.264 E(kin)=800.689 temperature=998.576 | | Etotal =812.574 grad(E)=70.155 E(BOND)=310.016 E(ANGL)=349.922 | | E(IMPR)=75.965 E(VDW )=18.630 E(CDIH)=40.712 E(NOE )=17.330 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1579.595 E(kin)=818.683 temperature=1021.016 | | Etotal =760.912 grad(E)=65.620 E(BOND)=267.490 E(ANGL)=369.423 | | E(IMPR)=61.591 E(VDW )=18.659 E(CDIH)=28.230 E(NOE )=15.519 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1573.512 E(kin)=826.701 temperature=1031.016 | | Etotal =746.811 grad(E)=63.106 E(BOND)=248.097 E(ANGL)=372.269 | | E(IMPR)=58.763 E(VDW )=18.659 E(CDIH)=34.795 E(NOE )=14.228 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1591.520 E(kin)=794.025 temperature=990.264 | | Etotal =797.496 grad(E)=65.368 E(BOND)=266.039 E(ANGL)=379.361 | | E(IMPR)=68.901 E(VDW )=19.270 E(CDIH)=46.793 E(NOE )=17.130 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1613.506 E(kin)=831.306 temperature=1036.759 | | Etotal =782.200 grad(E)=67.002 E(BOND)=267.578 E(ANGL)=362.804 | | E(IMPR)=71.034 E(VDW )=19.503 E(CDIH)=42.984 E(NOE )=18.297 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1617.488 E(kin)=793.450 temperature=989.547 | | Etotal =824.038 grad(E)=69.992 E(BOND)=282.860 E(ANGL)=389.334 | | E(IMPR)=82.645 E(VDW )=21.310 E(CDIH)=34.866 E(NOE )=13.023 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1603.827 E(kin)=849.517 temperature=1059.471 | | Etotal =754.310 grad(E)=63.649 E(BOND)=237.726 E(ANGL)=372.447 | | E(IMPR)=75.262 E(VDW )=24.276 E(CDIH)=29.567 E(NOE )=15.033 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1583.876 E(kin)=745.438 temperature=929.669 | | Etotal =838.439 grad(E)=69.018 E(BOND)=279.295 E(ANGL)=402.467 | | E(IMPR)=79.690 E(VDW )=25.007 E(CDIH)=30.996 E(NOE )=20.983 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1577.862 E(kin)=821.937 temperature=1025.074 | | Etotal =755.925 grad(E)=65.598 E(BOND)=285.249 E(ANGL)=342.003 | | E(IMPR)=60.154 E(VDW )=24.270 E(CDIH)=25.213 E(NOE )=19.035 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1567.139 E(kin)=775.037 temperature=966.583 | | Etotal =792.102 grad(E)=66.277 E(BOND)=270.110 E(ANGL)=396.632 | | E(IMPR)=64.496 E(VDW )=24.075 E(CDIH)=17.755 E(NOE )=19.034 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1583.518 E(kin)=774.038 temperature=965.337 | | Etotal =809.480 grad(E)=69.829 E(BOND)=246.352 E(ANGL)=421.620 | | E(IMPR)=85.305 E(VDW )=21.972 E(CDIH)=20.220 E(NOE )=14.010 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1593.890 E(kin)=852.431 temperature=1063.105 | | Etotal =741.458 grad(E)=64.465 E(BOND)=241.256 E(ANGL)=349.452 | | E(IMPR)=82.251 E(VDW )=19.778 E(CDIH)=26.902 E(NOE )=21.820 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1598.070 E(kin)=819.094 temperature=1021.529 | | Etotal =778.976 grad(E)=69.765 E(BOND)=315.198 E(ANGL)=335.897 | | E(IMPR)=65.100 E(VDW )=16.910 E(CDIH)=25.134 E(NOE )=20.738 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1564.266 E(kin)=780.701 temperature=973.647 | | Etotal =783.565 grad(E)=67.905 E(BOND)=280.552 E(ANGL)=367.907 | | E(IMPR)=77.590 E(VDW )=17.173 E(CDIH)=15.806 E(NOE )=24.536 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1595.659 E(kin)=812.807 temperature=1013.688 | | Etotal =782.852 grad(E)=70.014 E(BOND)=295.518 E(ANGL)=357.967 | | E(IMPR)=71.463 E(VDW )=15.673 E(CDIH)=16.749 E(NOE )=25.482 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1597.467 E(kin)=779.269 temperature=971.861 | | Etotal =818.198 grad(E)=68.000 E(BOND)=292.816 E(ANGL)=386.227 | | E(IMPR)=72.767 E(VDW )=18.745 E(CDIH)=26.537 E(NOE )=21.105 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1603.719 E(kin)=807.005 temperature=1006.452 | | Etotal =796.715 grad(E)=68.552 E(BOND)=283.942 E(ANGL)=366.963 | | E(IMPR)=69.881 E(VDW )=19.676 E(CDIH)=32.098 E(NOE )=24.155 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1581.571 E(kin)=789.023 temperature=984.026 | | Etotal =792.548 grad(E)=66.254 E(BOND)=275.342 E(ANGL)=384.850 | | E(IMPR)=70.724 E(VDW )=17.901 E(CDIH)=29.908 E(NOE )=13.823 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1585.016 E(kin)=787.625 temperature=982.283 | | Etotal =797.391 grad(E)=68.265 E(BOND)=285.328 E(ANGL)=379.006 | | E(IMPR)=80.955 E(VDW )=16.864 E(CDIH)=18.401 E(NOE )=16.837 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1595.493 E(kin)=813.786 temperature=1014.909 | | Etotal =781.707 grad(E)=66.411 E(BOND)=250.361 E(ANGL)=386.105 | | E(IMPR)=73.204 E(VDW )=17.781 E(CDIH)=30.424 E(NOE )=23.832 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1582.231 E(kin)=838.422 temperature=1045.634 | | Etotal =743.809 grad(E)=63.186 E(BOND)=265.174 E(ANGL)=322.309 | | E(IMPR)=89.756 E(VDW )=18.415 E(CDIH)=29.375 E(NOE )=18.779 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1586.198 E(kin)=782.808 temperature=976.274 | | Etotal =803.391 grad(E)=68.565 E(BOND)=242.444 E(ANGL)=404.418 | | E(IMPR)=79.735 E(VDW )=19.371 E(CDIH)=27.230 E(NOE )=30.194 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1573.660 E(kin)=786.436 temperature=980.799 | | Etotal =787.224 grad(E)=65.101 E(BOND)=255.304 E(ANGL)=377.225 | | E(IMPR)=87.247 E(VDW )=19.217 E(CDIH)=39.336 E(NOE )=8.894 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1617.305 E(kin)=811.149 temperature=1011.621 | | Etotal =806.155 grad(E)=66.999 E(BOND)=266.306 E(ANGL)=389.121 | | E(IMPR)=72.830 E(VDW )=18.715 E(CDIH)=41.123 E(NOE )=18.060 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1600.726 E(kin)=794.114 temperature=990.375 | | Etotal =806.612 grad(E)=67.249 E(BOND)=280.100 E(ANGL)=388.343 | | E(IMPR)=68.802 E(VDW )=21.101 E(CDIH)=29.571 E(NOE )=18.695 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1599.411 E(kin)=796.168 temperature=992.936 | | Etotal =803.243 grad(E)=68.434 E(BOND)=287.978 E(ANGL)=362.529 | | E(IMPR)=72.244 E(VDW )=20.887 E(CDIH)=30.930 E(NOE )=28.675 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1610.401 E(kin)=756.492 temperature=943.455 | | Etotal =853.909 grad(E)=69.652 E(BOND)=280.985 E(ANGL)=406.253 | | E(IMPR)=84.706 E(VDW )=21.429 E(CDIH)=28.521 E(NOE )=32.016 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1609.194 E(kin)=845.990 temperature=1055.072 | | Etotal =763.204 grad(E)=67.093 E(BOND)=283.410 E(ANGL)=341.547 | | E(IMPR)=67.243 E(VDW )=23.252 E(CDIH)=34.838 E(NOE )=12.913 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1613.477 E(kin)=768.095 temperature=957.925 | | Etotal =845.382 grad(E)=70.333 E(BOND)=327.286 E(ANGL)=377.542 | | E(IMPR)=76.776 E(VDW )=24.020 E(CDIH)=30.453 E(NOE )=9.304 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1615.128 E(kin)=775.807 temperature=967.544 | | Etotal =839.321 grad(E)=68.026 E(BOND)=280.618 E(ANGL)=390.426 | | E(IMPR)=93.340 E(VDW )=21.774 E(CDIH)=42.004 E(NOE )=11.160 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1575.839 E(kin)=787.842 temperature=982.553 | | Etotal =787.997 grad(E)=67.415 E(BOND)=260.835 E(ANGL)=381.503 | | E(IMPR)=70.482 E(VDW )=18.771 E(CDIH)=36.669 E(NOE )=19.737 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1593.813 E(kin)=815.282 temperature=1016.775 | | Etotal =778.530 grad(E)=66.569 E(BOND)=266.375 E(ANGL)=384.009 | | E(IMPR)=67.704 E(VDW )=16.350 E(CDIH)=28.587 E(NOE )=15.505 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1594.561 E(kin)=832.119 temperature=1037.773 | | Etotal =762.442 grad(E)=67.359 E(BOND)=267.253 E(ANGL)=352.722 | | E(IMPR)=82.300 E(VDW )=17.994 E(CDIH)=23.030 E(NOE )=19.142 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1596.404 E(kin)=847.479 temperature=1056.929 | | Etotal =748.924 grad(E)=65.870 E(BOND)=264.444 E(ANGL)=335.597 | | E(IMPR)=75.218 E(VDW )=17.626 E(CDIH)=35.215 E(NOE )=20.824 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1601.057 E(kin)=814.987 temperature=1016.407 | | Etotal =786.070 grad(E)=67.783 E(BOND)=253.642 E(ANGL)=377.377 | | E(IMPR)=80.550 E(VDW )=17.454 E(CDIH)=39.351 E(NOE )=17.695 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1605.209 E(kin)=819.587 temperature=1022.144 | | Etotal =785.622 grad(E)=66.476 E(BOND)=272.928 E(ANGL)=362.507 | | E(IMPR)=79.972 E(VDW )=18.373 E(CDIH)=36.822 E(NOE )=15.020 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1589.012 E(kin)=827.975 temperature=1032.605 | | Etotal =761.037 grad(E)=69.112 E(BOND)=256.051 E(ANGL)=374.938 | | E(IMPR)=67.754 E(VDW )=17.401 E(CDIH)=31.533 E(NOE )=13.360 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1584.370 E(kin)=781.485 temperature=974.625 | | Etotal =802.885 grad(E)=68.482 E(BOND)=304.893 E(ANGL)=344.566 | | E(IMPR)=76.659 E(VDW )=15.110 E(CDIH)=34.795 E(NOE )=26.862 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1585.545 E(kin)=825.778 temperature=1029.864 | | Etotal =759.767 grad(E)=66.091 E(BOND)=267.894 E(ANGL)=367.524 | | E(IMPR)=67.929 E(VDW )=13.728 E(CDIH)=30.284 E(NOE )=12.408 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1588.977 E(kin)=822.001 temperature=1025.154 | | Etotal =766.976 grad(E)=68.768 E(BOND)=287.618 E(ANGL)=345.875 | | E(IMPR)=68.983 E(VDW )=13.211 E(CDIH)=30.204 E(NOE )=21.085 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1607.200 E(kin)=767.180 temperature=956.784 | | Etotal =840.020 grad(E)=71.195 E(BOND)=322.235 E(ANGL)=364.667 | | E(IMPR)=87.473 E(VDW )=13.845 E(CDIH)=25.092 E(NOE )=26.708 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1594.078 E(kin)=818.302 temperature=1020.541 | | Etotal =775.776 grad(E)=68.802 E(BOND)=277.455 E(ANGL)=363.645 | | E(IMPR)=73.012 E(VDW )=13.197 E(CDIH)=31.617 E(NOE )=16.850 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1607.939 E(kin)=756.535 temperature=943.508 | | Etotal =851.404 grad(E)=71.577 E(BOND)=281.676 E(ANGL)=383.726 | | E(IMPR)=109.072 E(VDW )=13.388 E(CDIH)=39.257 E(NOE )=24.286 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1614.280 E(kin)=809.439 temperature=1009.488 | | Etotal =804.841 grad(E)=69.557 E(BOND)=280.863 E(ANGL)=380.440 | | E(IMPR)=83.649 E(VDW )=13.763 E(CDIH)=33.132 E(NOE )=12.994 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1606.144 E(kin)=844.403 temperature=1053.092 | | Etotal =761.741 grad(E)=66.436 E(BOND)=262.270 E(ANGL)=347.259 | | E(IMPR)=86.276 E(VDW )=13.069 E(CDIH)=31.415 E(NOE )=21.453 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1610.323 E(kin)=819.351 temperature=1021.849 | | Etotal =790.972 grad(E)=68.038 E(BOND)=306.027 E(ANGL)=317.514 | | E(IMPR)=107.184 E(VDW )=12.733 E(CDIH)=27.706 E(NOE )=19.808 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1598.748 E(kin)=816.713 temperature=1018.559 | | Etotal =782.035 grad(E)=67.030 E(BOND)=250.420 E(ANGL)=377.745 | | E(IMPR)=84.386 E(VDW )=14.262 E(CDIH)=30.421 E(NOE )=24.800 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1598.366 E(kin)=806.224 temperature=1005.478 | | Etotal =792.142 grad(E)=64.850 E(BOND)=255.996 E(ANGL)=362.934 | | E(IMPR)=97.515 E(VDW )=15.264 E(CDIH)=32.724 E(NOE )=27.709 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1623.879 E(kin)=838.276 temperature=1045.452 | | Etotal =785.603 grad(E)=67.739 E(BOND)=289.634 E(ANGL)=355.774 | | E(IMPR)=75.527 E(VDW )=15.419 E(CDIH)=29.859 E(NOE )=19.390 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1641.044 E(kin)=789.655 temperature=984.814 | | Etotal =851.390 grad(E)=68.325 E(BOND)=284.070 E(ANGL)=401.142 | | E(IMPR)=79.902 E(VDW )=16.394 E(CDIH)=36.847 E(NOE )=33.034 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1623.204 E(kin)=821.940 temperature=1025.079 | | Etotal =801.263 grad(E)=65.210 E(BOND)=265.957 E(ANGL)=371.069 | | E(IMPR)=93.635 E(VDW )=15.410 E(CDIH)=32.952 E(NOE )=22.240 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1596.509 E(kin)=803.495 temperature=1002.074 | | Etotal =793.014 grad(E)=68.939 E(BOND)=267.137 E(ANGL)=381.583 | | E(IMPR)=68.351 E(VDW )=14.932 E(CDIH)=34.357 E(NOE )=26.654 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1585.588 E(kin)=767.721 temperature=957.459 | | Etotal =817.867 grad(E)=67.509 E(BOND)=268.459 E(ANGL)=395.249 | | E(IMPR)=86.291 E(VDW )=14.590 E(CDIH)=28.965 E(NOE )=24.313 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1618.449 E(kin)=838.578 temperature=1045.828 | | Etotal =779.871 grad(E)=64.829 E(BOND)=270.200 E(ANGL)=361.921 | | E(IMPR)=80.436 E(VDW )=16.171 E(CDIH)=28.082 E(NOE )=23.059 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1605.920 E(kin)=796.707 temperature=993.609 | | Etotal =809.213 grad(E)=67.926 E(BOND)=282.438 E(ANGL)=354.433 | | E(IMPR)=97.146 E(VDW )=14.629 E(CDIH)=38.585 E(NOE )=21.983 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1621.397 E(kin)=830.891 temperature=1036.242 | | Etotal =790.506 grad(E)=69.144 E(BOND)=281.975 E(ANGL)=352.867 | | E(IMPR)=80.231 E(VDW )=15.053 E(CDIH)=42.461 E(NOE )=17.918 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1615.890 E(kin)=792.210 temperature=988.001 | | Etotal =823.679 grad(E)=69.412 E(BOND)=297.716 E(ANGL)=362.056 | | E(IMPR)=88.101 E(VDW )=16.638 E(CDIH)=46.046 E(NOE )=13.121 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1601.997 E(kin)=807.424 temperature=1006.975 | | Etotal =794.573 grad(E)=67.524 E(BOND)=303.736 E(ANGL)=347.275 | | E(IMPR)=71.739 E(VDW )=18.122 E(CDIH)=36.074 E(NOE )=17.627 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1577.573 E(kin)=864.175 temperature=1077.752 | | Etotal =713.398 grad(E)=61.440 E(BOND)=254.683 E(ANGL)=322.914 | | E(IMPR)=72.633 E(VDW )=18.796 E(CDIH)=32.439 E(NOE )=11.933 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1614.423 E(kin)=777.511 temperature=969.668 | | Etotal =836.912 grad(E)=69.593 E(BOND)=279.728 E(ANGL)=388.694 | | E(IMPR)=82.134 E(VDW )=17.208 E(CDIH)=34.510 E(NOE )=34.639 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1611.092 E(kin)=836.057 temperature=1042.684 | | Etotal =775.035 grad(E)=65.375 E(BOND)=257.160 E(ANGL)=360.058 | | E(IMPR)=78.715 E(VDW )=17.785 E(CDIH)=40.027 E(NOE )=21.291 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1624.619 E(kin)=799.778 temperature=997.439 | | Etotal =824.841 grad(E)=71.103 E(BOND)=311.758 E(ANGL)=364.557 | | E(IMPR)=77.117 E(VDW )=19.841 E(CDIH)=34.118 E(NOE )=17.450 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1599.603 E(kin)=804.756 temperature=1003.647 | | Etotal =794.848 grad(E)=67.227 E(BOND)=289.376 E(ANGL)=350.060 | | E(IMPR)=84.747 E(VDW )=22.389 E(CDIH)=36.353 E(NOE )=11.924 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1616.308 E(kin)=796.695 temperature=993.595 | | Etotal =819.612 grad(E)=68.943 E(BOND)=287.682 E(ANGL)=365.413 | | E(IMPR)=94.647 E(VDW )=21.666 E(CDIH)=40.132 E(NOE )=10.072 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1607.045 E(kin)=797.438 temperature=994.520 | | Etotal =809.607 grad(E)=70.181 E(BOND)=302.273 E(ANGL)=364.059 | | E(IMPR)=67.980 E(VDW )=19.900 E(CDIH)=35.456 E(NOE )=19.938 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1602.795 E(kin)=806.419 temperature=1005.721 | | Etotal =796.377 grad(E)=68.762 E(BOND)=293.323 E(ANGL)=342.252 | | E(IMPR)=83.272 E(VDW )=17.661 E(CDIH)=30.749 E(NOE )=29.120 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1603.939 E(kin)=791.315 temperature=986.884 | | Etotal =812.624 grad(E)=68.255 E(BOND)=268.495 E(ANGL)=376.327 | | E(IMPR)=88.770 E(VDW )=16.511 E(CDIH)=37.711 E(NOE )=24.810 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1634.718 E(kin)=788.964 temperature=983.952 | | Etotal =845.755 grad(E)=69.478 E(BOND)=305.354 E(ANGL)=392.578 | | E(IMPR)=90.533 E(VDW )=15.409 E(CDIH)=23.886 E(NOE )=17.994 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1608.272 E(kin)=827.387 temperature=1031.871 | | Etotal =780.886 grad(E)=66.692 E(BOND)=233.057 E(ANGL)=389.703 | | E(IMPR)=97.393 E(VDW )=14.491 E(CDIH)=30.208 E(NOE )=16.034 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1629.869 E(kin)=760.275 temperature=948.173 | | Etotal =869.594 grad(E)=73.548 E(BOND)=312.324 E(ANGL)=372.040 | | E(IMPR)=108.724 E(VDW )=16.575 E(CDIH)=36.538 E(NOE )=23.392 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1626.428 E(kin)=834.799 temperature=1041.115 | | Etotal =791.629 grad(E)=67.304 E(BOND)=292.570 E(ANGL)=359.420 | | E(IMPR)=61.419 E(VDW )=16.933 E(CDIH)=47.071 E(NOE )=14.216 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1613.027 E(kin)=813.004 temperature=1013.934 | | Etotal =800.022 grad(E)=66.899 E(BOND)=271.643 E(ANGL)=378.967 | | E(IMPR)=79.378 E(VDW )=16.395 E(CDIH)=38.814 E(NOE )=14.825 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1574.463 E(kin)=839.911 temperature=1047.490 | | Etotal =734.552 grad(E)=64.021 E(BOND)=255.797 E(ANGL)=349.913 | | E(IMPR)=72.775 E(VDW )=15.400 E(CDIH)=25.752 E(NOE )=14.914 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1610.781 E(kin)=780.275 temperature=973.116 | | Etotal =830.505 grad(E)=67.786 E(BOND)=285.543 E(ANGL)=383.157 | | E(IMPR)=92.787 E(VDW )=16.875 E(CDIH)=33.612 E(NOE )=18.533 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1599.758 E(kin)=790.268 temperature=985.579 | | Etotal =809.490 grad(E)=70.432 E(BOND)=307.428 E(ANGL)=329.865 | | E(IMPR)=92.595 E(VDW )=18.649 E(CDIH)=37.588 E(NOE )=23.364 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1620.604 E(kin)=796.049 temperature=992.788 | | Etotal =824.555 grad(E)=68.095 E(BOND)=272.207 E(ANGL)=372.239 | | E(IMPR)=96.581 E(VDW )=19.828 E(CDIH)=48.967 E(NOE )=14.733 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1622.358 E(kin)=778.323 temperature=970.681 | | Etotal =844.036 grad(E)=68.094 E(BOND)=298.150 E(ANGL)=385.379 | | E(IMPR)=88.730 E(VDW )=19.393 E(CDIH)=36.601 E(NOE )=15.782 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1627.848 E(kin)=820.964 temperature=1023.860 | | Etotal =806.884 grad(E)=69.962 E(BOND)=301.330 E(ANGL)=341.997 | | E(IMPR)=90.910 E(VDW )=19.299 E(CDIH)=34.014 E(NOE )=19.335 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1639.341 E(kin)=800.002 temperature=997.719 | | Etotal =839.339 grad(E)=67.430 E(BOND)=278.875 E(ANGL)=393.804 | | E(IMPR)=94.249 E(VDW )=19.239 E(CDIH)=33.245 E(NOE )=19.927 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1609.779 E(kin)=812.726 temperature=1013.587 | | Etotal =797.052 grad(E)=66.351 E(BOND)=263.071 E(ANGL)=355.151 | | E(IMPR)=95.362 E(VDW )=21.157 E(CDIH)=38.171 E(NOE )=24.141 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1605.991 E(kin)=782.913 temperature=976.406 | | Etotal =823.078 grad(E)=68.991 E(BOND)=269.280 E(ANGL)=391.413 | | E(IMPR)=94.903 E(VDW )=20.757 E(CDIH)=30.272 E(NOE )=16.453 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1615.254 E(kin)=802.049 temperature=1000.271 | | Etotal =813.205 grad(E)=69.019 E(BOND)=278.181 E(ANGL)=380.921 | | E(IMPR)=84.597 E(VDW )=19.672 E(CDIH)=32.459 E(NOE )=17.375 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1597.546 E(kin)=764.751 temperature=953.756 | | Etotal =832.795 grad(E)=69.736 E(BOND)=291.980 E(ANGL)=391.385 | | E(IMPR)=88.536 E(VDW )=18.163 E(CDIH)=28.739 E(NOE )=13.992 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1587.542 E(kin)=832.118 temperature=1037.771 | | Etotal =755.424 grad(E)=64.546 E(BOND)=257.747 E(ANGL)=343.316 | | E(IMPR)=88.001 E(VDW )=20.472 E(CDIH)=30.536 E(NOE )=15.353 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1597.639 E(kin)=808.371 temperature=1008.156 | | Etotal =789.267 grad(E)=69.165 E(BOND)=314.523 E(ANGL)=330.563 | | E(IMPR)=84.907 E(VDW )=19.828 E(CDIH)=26.523 E(NOE )=12.924 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1598.802 E(kin)=771.424 temperature=962.077 | | Etotal =827.378 grad(E)=68.188 E(BOND)=282.588 E(ANGL)=379.546 | | E(IMPR)=95.801 E(VDW )=19.478 E(CDIH)=25.031 E(NOE )=24.934 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1590.589 E(kin)=789.430 temperature=984.533 | | Etotal =801.160 grad(E)=64.173 E(BOND)=286.169 E(ANGL)=344.549 | | E(IMPR)=101.050 E(VDW )=20.318 E(CDIH)=23.168 E(NOE )=25.906 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1604.830 E(kin)=815.185 temperature=1016.654 | | Etotal =789.644 grad(E)=68.950 E(BOND)=289.312 E(ANGL)=356.608 | | E(IMPR)=65.067 E(VDW )=19.570 E(CDIH)=31.972 E(NOE )=27.116 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1604.385 E(kin)=805.321 temperature=1004.352 | | Etotal =799.065 grad(E)=65.780 E(BOND)=259.960 E(ANGL)=383.846 | | E(IMPR)=81.463 E(VDW )=18.371 E(CDIH)=35.623 E(NOE )=19.801 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1608.687 E(kin)=795.857 temperature=992.549 | | Etotal =812.830 grad(E)=65.752 E(BOND)=281.995 E(ANGL)=385.019 | | E(IMPR)=58.787 E(VDW )=19.225 E(CDIH)=48.417 E(NOE )=19.387 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1630.153 E(kin)=782.795 temperature=976.259 | | Etotal =847.358 grad(E)=69.361 E(BOND)=301.518 E(ANGL)=390.679 | | E(IMPR)=73.157 E(VDW )=17.733 E(CDIH)=42.981 E(NOE )=21.291 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1585.755 E(kin)=785.011 temperature=979.023 | | Etotal =800.744 grad(E)=65.818 E(BOND)=305.074 E(ANGL)=344.205 | | E(IMPR)=79.635 E(VDW )=16.836 E(CDIH)=29.304 E(NOE )=25.690 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1609.551 E(kin)=829.985 temperature=1035.111 | | Etotal =779.566 grad(E)=64.635 E(BOND)=271.342 E(ANGL)=370.832 | | E(IMPR)=69.826 E(VDW )=16.717 E(CDIH)=29.869 E(NOE )=20.980 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1604.447 E(kin)=837.894 temperature=1044.975 | | Etotal =766.553 grad(E)=64.461 E(BOND)=256.489 E(ANGL)=356.718 | | E(IMPR)=94.630 E(VDW )=17.454 E(CDIH)=26.009 E(NOE )=15.254 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1618.779 E(kin)=770.363 temperature=960.755 | | Etotal =848.416 grad(E)=69.404 E(BOND)=340.897 E(ANGL)=340.554 | | E(IMPR)=90.925 E(VDW )=19.444 E(CDIH)=35.163 E(NOE )=21.433 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1622.734 E(kin)=786.463 temperature=980.833 | | Etotal =836.272 grad(E)=66.768 E(BOND)=257.872 E(ANGL)=415.720 | | E(IMPR)=88.929 E(VDW )=20.659 E(CDIH)=34.238 E(NOE )=18.853 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1622.001 E(kin)=804.475 temperature=1003.297 | | Etotal =817.526 grad(E)=69.217 E(BOND)=289.465 E(ANGL)=368.231 | | E(IMPR)=82.888 E(VDW )=20.944 E(CDIH)=37.582 E(NOE )=18.416 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1612.203 E(kin)=777.619 temperature=969.804 | | Etotal =834.584 grad(E)=70.108 E(BOND)=312.624 E(ANGL)=365.360 | | E(IMPR)=84.651 E(VDW )=21.582 E(CDIH)=28.151 E(NOE )=22.215 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3059.936 E(kin)=824.944 temperature=1028.825 | | Etotal =2234.992 grad(E)=169.908 E(BOND)=271.001 E(ANGL)=860.559 | | E(IMPR)=1036.492 E(VDW )=20.412 E(CDIH)=27.779 E(NOE )=18.750 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1872.579 E(kin)=822.568 temperature=1025.862 | | Etotal =1050.010 grad(E)=109.818 E(BOND)=295.954 E(ANGL)=439.518 | | E(IMPR)=237.593 E(VDW )=19.947 E(CDIH)=31.180 E(NOE )=25.817 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1722.820 E(kin)=813.503 temperature=1014.555 | | Etotal =909.317 grad(E)=99.129 E(BOND)=280.047 E(ANGL)=386.489 | | E(IMPR)=176.802 E(VDW )=18.788 E(CDIH)=28.952 E(NOE )=18.238 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1725.021 E(kin)=795.213 temperature=991.746 | | Etotal =929.808 grad(E)=100.090 E(BOND)=290.713 E(ANGL)=386.837 | | E(IMPR)=175.544 E(VDW )=21.545 E(CDIH)=31.069 E(NOE )=24.100 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1735.788 E(kin)=808.643 temperature=1008.495 | | Etotal =927.145 grad(E)=102.252 E(BOND)=260.495 E(ANGL)=385.518 | | E(IMPR)=200.862 E(VDW )=21.508 E(CDIH)=33.484 E(NOE )=25.278 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1707.507 E(kin)=796.938 temperature=993.897 | | Etotal =910.569 grad(E)=99.678 E(BOND)=289.552 E(ANGL)=434.040 | | E(IMPR)=126.748 E(VDW )=20.069 E(CDIH)=27.761 E(NOE )=12.399 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1719.608 E(kin)=795.674 temperature=992.320 | | Etotal =923.935 grad(E)=104.037 E(BOND)=279.687 E(ANGL)=395.206 | | E(IMPR)=171.528 E(VDW )=17.596 E(CDIH)=35.305 E(NOE )=24.612 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1715.691 E(kin)=830.104 temperature=1035.260 | | Etotal =885.587 grad(E)=96.812 E(BOND)=264.133 E(ANGL)=397.038 | | E(IMPR)=142.601 E(VDW )=17.859 E(CDIH)=38.213 E(NOE )=25.743 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1734.953 E(kin)=824.007 temperature=1027.657 | | Etotal =910.946 grad(E)=97.015 E(BOND)=264.631 E(ANGL)=413.820 | | E(IMPR)=163.644 E(VDW )=17.150 E(CDIH)=37.170 E(NOE )=14.532 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1718.980 E(kin)=809.260 temperature=1009.264 | | Etotal =909.720 grad(E)=102.100 E(BOND)=260.772 E(ANGL)=401.962 | | E(IMPR)=168.186 E(VDW )=17.803 E(CDIH)=38.189 E(NOE )=22.808 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1718.419 E(kin)=790.637 temperature=986.039 | | Etotal =927.782 grad(E)=102.796 E(BOND)=335.141 E(ANGL)=408.449 | | E(IMPR)=113.655 E(VDW )=18.566 E(CDIH)=36.487 E(NOE )=15.483 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1740.088 E(kin)=804.053 temperature=1002.770 | | Etotal =936.035 grad(E)=102.258 E(BOND)=304.480 E(ANGL)=391.548 | | E(IMPR)=162.184 E(VDW )=18.524 E(CDIH)=48.903 E(NOE )=10.396 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1716.799 E(kin)=817.453 temperature=1019.482 | | Etotal =899.347 grad(E)=96.874 E(BOND)=295.833 E(ANGL)=374.036 | | E(IMPR)=146.377 E(VDW )=16.290 E(CDIH)=44.101 E(NOE )=22.709 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1709.005 E(kin)=813.556 temperature=1014.622 | | Etotal =895.450 grad(E)=98.685 E(BOND)=283.230 E(ANGL)=400.538 | | E(IMPR)=132.435 E(VDW )=16.085 E(CDIH)=37.684 E(NOE )=25.478 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1720.439 E(kin)=790.095 temperature=985.363 | | Etotal =930.344 grad(E)=98.991 E(BOND)=292.471 E(ANGL)=423.257 | | E(IMPR)=140.885 E(VDW )=15.117 E(CDIH)=33.477 E(NOE )=25.137 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1726.307 E(kin)=789.487 temperature=984.604 | | Etotal =936.820 grad(E)=99.848 E(BOND)=279.124 E(ANGL)=429.753 | | E(IMPR)=145.015 E(VDW )=15.447 E(CDIH)=36.219 E(NOE )=31.263 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1698.020 E(kin)=756.183 temperature=943.069 | | Etotal =941.837 grad(E)=97.482 E(BOND)=315.634 E(ANGL)=401.928 | | E(IMPR)=149.137 E(VDW )=15.418 E(CDIH)=36.057 E(NOE )=23.663 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1726.908 E(kin)=769.093 temperature=959.171 | | Etotal =957.815 grad(E)=97.145 E(BOND)=315.446 E(ANGL)=445.546 | | E(IMPR)=130.895 E(VDW )=16.203 E(CDIH)=38.875 E(NOE )=10.849 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1706.785 E(kin)=843.726 temperature=1052.249 | | Etotal =863.059 grad(E)=94.701 E(BOND)=253.858 E(ANGL)=435.836 | | E(IMPR)=96.998 E(VDW )=16.194 E(CDIH)=40.123 E(NOE )=20.050 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1707.534 E(kin)=769.139 temperature=959.228 | | Etotal =938.396 grad(E)=98.841 E(BOND)=294.285 E(ANGL)=421.157 | | E(IMPR)=148.920 E(VDW )=15.851 E(CDIH)=38.922 E(NOE )=19.260 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1715.926 E(kin)=809.652 temperature=1009.754 | | Etotal =906.274 grad(E)=97.315 E(BOND)=292.196 E(ANGL)=423.677 | | E(IMPR)=119.615 E(VDW )=15.371 E(CDIH)=44.893 E(NOE )=10.522 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1709.614 E(kin)=795.058 temperature=991.553 | | Etotal =914.556 grad(E)=101.071 E(BOND)=312.001 E(ANGL)=407.997 | | E(IMPR)=127.268 E(VDW )=14.970 E(CDIH)=35.908 E(NOE )=16.413 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1680.446 E(kin)=786.437 temperature=980.801 | | Etotal =894.009 grad(E)=95.167 E(BOND)=315.282 E(ANGL)=398.078 | | E(IMPR)=114.849 E(VDW )=16.110 E(CDIH)=28.390 E(NOE )=21.300 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1701.009 E(kin)=850.360 temperature=1060.522 | | Etotal =850.649 grad(E)=92.566 E(BOND)=276.688 E(ANGL)=400.223 | | E(IMPR)=95.935 E(VDW )=19.423 E(CDIH)=33.071 E(NOE )=25.309 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1730.161 E(kin)=770.162 temperature=960.504 | | Etotal =959.998 grad(E)=101.147 E(BOND)=308.372 E(ANGL)=439.029 | | E(IMPR)=131.207 E(VDW )=19.965 E(CDIH)=37.332 E(NOE )=24.093 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1727.725 E(kin)=811.019 temperature=1011.458 | | Etotal =916.706 grad(E)=98.504 E(BOND)=326.917 E(ANGL)=394.933 | | E(IMPR)=115.660 E(VDW )=18.185 E(CDIH)=34.822 E(NOE )=26.189 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1737.268 E(kin)=821.750 temperature=1024.841 | | Etotal =915.519 grad(E)=101.422 E(BOND)=303.243 E(ANGL)=399.737 | | E(IMPR)=136.404 E(VDW )=18.075 E(CDIH)=38.861 E(NOE )=19.199 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1726.710 E(kin)=829.625 temperature=1034.663 | | Etotal =897.085 grad(E)=96.805 E(BOND)=286.899 E(ANGL)=403.966 | | E(IMPR)=128.545 E(VDW )=17.544 E(CDIH)=43.504 E(NOE )=16.628 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1714.332 E(kin)=805.495 temperature=1004.569 | | Etotal =908.837 grad(E)=97.671 E(BOND)=334.641 E(ANGL)=392.177 | | E(IMPR)=105.411 E(VDW )=15.926 E(CDIH)=39.750 E(NOE )=20.931 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1723.458 E(kin)=803.273 temperature=1001.798 | | Etotal =920.185 grad(E)=99.175 E(BOND)=309.371 E(ANGL)=404.747 | | E(IMPR)=122.758 E(VDW )=16.178 E(CDIH)=41.880 E(NOE )=25.250 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1712.317 E(kin)=832.252 temperature=1037.938 | | Etotal =880.065 grad(E)=97.788 E(BOND)=290.676 E(ANGL)=400.249 | | E(IMPR)=109.848 E(VDW )=19.147 E(CDIH)=44.392 E(NOE )=15.752 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1726.060 E(kin)=780.926 temperature=973.928 | | Etotal =945.134 grad(E)=101.812 E(BOND)=308.528 E(ANGL)=429.746 | | E(IMPR)=123.655 E(VDW )=19.042 E(CDIH)=37.846 E(NOE )=26.318 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1716.300 E(kin)=778.430 temperature=970.814 | | Etotal =937.870 grad(E)=97.962 E(BOND)=328.591 E(ANGL)=418.438 | | E(IMPR)=112.567 E(VDW )=17.857 E(CDIH)=31.104 E(NOE )=29.313 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1681.048 E(kin)=816.342 temperature=1018.096 | | Etotal =864.706 grad(E)=93.985 E(BOND)=279.944 E(ANGL)=419.237 | | E(IMPR)=101.183 E(VDW )=17.475 E(CDIH)=26.298 E(NOE )=20.570 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1713.020 E(kin)=781.108 temperature=974.155 | | Etotal =931.912 grad(E)=101.744 E(BOND)=297.599 E(ANGL)=437.504 | | E(IMPR)=126.491 E(VDW )=18.385 E(CDIH)=38.382 E(NOE )=13.552 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1711.255 E(kin)=774.261 temperature=965.615 | | Etotal =936.994 grad(E)=97.734 E(BOND)=289.561 E(ANGL)=440.260 | | E(IMPR)=124.534 E(VDW )=17.331 E(CDIH)=44.125 E(NOE )=21.183 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1729.665 E(kin)=822.293 temperature=1025.519 | | Etotal =907.372 grad(E)=102.405 E(BOND)=278.995 E(ANGL)=403.675 | | E(IMPR)=154.289 E(VDW )=16.791 E(CDIH)=37.576 E(NOE )=16.046 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1715.657 E(kin)=813.648 temperature=1014.736 | | Etotal =902.010 grad(E)=100.080 E(BOND)=246.737 E(ANGL)=446.443 | | E(IMPR)=135.815 E(VDW )=17.738 E(CDIH)=31.495 E(NOE )=23.782 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1698.288 E(kin)=821.210 temperature=1024.167 | | Etotal =877.079 grad(E)=95.438 E(BOND)=285.055 E(ANGL)=380.562 | | E(IMPR)=142.031 E(VDW )=16.005 E(CDIH)=33.541 E(NOE )=19.886 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1689.311 E(kin)=817.650 temperature=1019.728 | | Etotal =871.661 grad(E)=89.952 E(BOND)=287.981 E(ANGL)=437.973 | | E(IMPR)=84.055 E(VDW )=15.244 E(CDIH)=25.317 E(NOE )=21.091 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1686.000 E(kin)=807.439 temperature=1006.993 | | Etotal =878.561 grad(E)=93.229 E(BOND)=286.422 E(ANGL)=403.006 | | E(IMPR)=119.995 E(VDW )=16.160 E(CDIH)=26.856 E(NOE )=26.123 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1699.220 E(kin)=785.235 temperature=979.302 | | Etotal =913.985 grad(E)=94.205 E(BOND)=264.995 E(ANGL)=446.900 | | E(IMPR)=128.339 E(VDW )=17.416 E(CDIH)=29.560 E(NOE )=26.774 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1691.622 E(kin)=803.537 temperature=1002.127 | | Etotal =888.085 grad(E)=94.280 E(BOND)=312.498 E(ANGL)=409.951 | | E(IMPR)=102.421 E(VDW )=16.979 E(CDIH)=32.071 E(NOE )=14.165 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1709.482 E(kin)=791.114 temperature=986.634 | | Etotal =918.368 grad(E)=95.883 E(BOND)=355.936 E(ANGL)=353.877 | | E(IMPR)=137.195 E(VDW )=15.372 E(CDIH)=35.167 E(NOE )=20.821 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1733.489 E(kin)=786.751 temperature=981.192 | | Etotal =946.738 grad(E)=100.405 E(BOND)=315.912 E(ANGL)=425.680 | | E(IMPR)=135.316 E(VDW )=15.766 E(CDIH)=34.705 E(NOE )=19.358 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1714.441 E(kin)=811.881 temperature=1012.533 | | Etotal =902.560 grad(E)=98.826 E(BOND)=291.073 E(ANGL)=424.027 | | E(IMPR)=114.166 E(VDW )=13.969 E(CDIH)=37.223 E(NOE )=22.103 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1699.638 E(kin)=777.525 temperature=969.687 | | Etotal =922.113 grad(E)=100.468 E(BOND)=313.055 E(ANGL)=432.015 | | E(IMPR)=108.941 E(VDW )=14.577 E(CDIH)=30.937 E(NOE )=22.587 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1734.052 E(kin)=767.676 temperature=957.403 | | Etotal =966.376 grad(E)=103.298 E(BOND)=305.022 E(ANGL)=451.472 | | E(IMPR)=126.946 E(VDW )=15.235 E(CDIH)=41.916 E(NOE )=25.785 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1721.493 E(kin)=806.064 temperature=1005.279 | | Etotal =915.429 grad(E)=98.846 E(BOND)=277.854 E(ANGL)=460.316 | | E(IMPR)=105.327 E(VDW )=15.710 E(CDIH)=38.229 E(NOE )=17.994 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1722.840 E(kin)=810.799 temperature=1011.184 | | Etotal =912.041 grad(E)=100.581 E(BOND)=303.883 E(ANGL)=416.015 | | E(IMPR)=131.274 E(VDW )=15.425 E(CDIH)=36.955 E(NOE )=8.489 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1718.181 E(kin)=838.641 temperature=1045.907 | | Etotal =879.540 grad(E)=98.635 E(BOND)=251.757 E(ANGL)=420.415 | | E(IMPR)=137.590 E(VDW )=14.871 E(CDIH)=42.860 E(NOE )=12.047 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1696.280 E(kin)=812.857 temperature=1013.750 | | Etotal =883.423 grad(E)=98.997 E(BOND)=297.846 E(ANGL)=390.858 | | E(IMPR)=131.619 E(VDW )=14.573 E(CDIH)=33.077 E(NOE )=15.450 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1729.046 E(kin)=792.882 temperature=988.838 | | Etotal =936.164 grad(E)=102.621 E(BOND)=310.314 E(ANGL)=426.965 | | E(IMPR)=128.268 E(VDW )=14.618 E(CDIH)=28.970 E(NOE )=27.028 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1705.488 E(kin)=784.958 temperature=978.956 | | Etotal =920.530 grad(E)=101.261 E(BOND)=289.646 E(ANGL)=420.263 | | E(IMPR)=137.406 E(VDW )=15.613 E(CDIH)=29.145 E(NOE )=28.457 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1728.567 E(kin)=760.120 temperature=947.979 | | Etotal =968.448 grad(E)=106.577 E(BOND)=335.819 E(ANGL)=453.844 | | E(IMPR)=109.616 E(VDW )=16.518 E(CDIH)=37.148 E(NOE )=15.503 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1733.771 E(kin)=785.230 temperature=979.295 | | Etotal =948.541 grad(E)=104.554 E(BOND)=271.027 E(ANGL)=460.098 | | E(IMPR)=137.080 E(VDW )=17.478 E(CDIH)=37.450 E(NOE )=25.408 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1751.640 E(kin)=833.961 temperature=1040.071 | | Etotal =917.679 grad(E)=99.869 E(BOND)=323.828 E(ANGL)=410.807 | | E(IMPR)=110.478 E(VDW )=17.667 E(CDIH)=30.111 E(NOE )=24.787 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1736.683 E(kin)=792.993 temperature=988.977 | | Etotal =943.690 grad(E)=100.926 E(BOND)=317.160 E(ANGL)=445.554 | | E(IMPR)=108.762 E(VDW )=16.986 E(CDIH)=23.787 E(NOE )=31.441 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1722.073 E(kin)=836.301 temperature=1042.988 | | Etotal =885.772 grad(E)=99.352 E(BOND)=285.862 E(ANGL)=410.702 | | E(IMPR)=106.827 E(VDW )=17.145 E(CDIH)=31.051 E(NOE )=34.186 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1740.561 E(kin)=779.844 temperature=972.579 | | Etotal =960.717 grad(E)=102.072 E(BOND)=280.386 E(ANGL)=463.945 | | E(IMPR)=145.102 E(VDW )=17.213 E(CDIH)=32.845 E(NOE )=21.228 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1739.493 E(kin)=761.147 temperature=949.261 | | Etotal =978.345 grad(E)=105.387 E(BOND)=293.332 E(ANGL)=485.548 | | E(IMPR)=129.272 E(VDW )=17.110 E(CDIH)=26.586 E(NOE )=26.497 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1689.121 E(kin)=868.127 temperature=1082.680 | | Etotal =820.994 grad(E)=98.005 E(BOND)=270.465 E(ANGL)=410.986 | | E(IMPR)=87.297 E(VDW )=17.498 E(CDIH)=26.246 E(NOE )=8.502 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1715.711 E(kin)=803.898 temperature=1002.577 | | Etotal =911.813 grad(E)=102.267 E(BOND)=345.901 E(ANGL)=393.140 | | E(IMPR)=105.364 E(VDW )=16.886 E(CDIH)=35.252 E(NOE )=15.271 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1715.273 E(kin)=826.014 temperature=1030.159 | | Etotal =889.259 grad(E)=97.341 E(BOND)=286.474 E(ANGL)=404.522 | | E(IMPR)=125.231 E(VDW )=16.953 E(CDIH)=40.568 E(NOE )=15.511 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1718.014 E(kin)=803.143 temperature=1001.636 | | Etotal =914.871 grad(E)=101.965 E(BOND)=339.732 E(ANGL)=395.847 | | E(IMPR)=121.333 E(VDW )=16.010 E(CDIH)=27.190 E(NOE )=14.758 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1706.502 E(kin)=858.302 temperature=1070.427 | | Etotal =848.200 grad(E)=97.741 E(BOND)=286.215 E(ANGL)=377.329 | | E(IMPR)=119.771 E(VDW )=15.703 E(CDIH)=26.141 E(NOE )=23.041 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1723.020 E(kin)=786.292 temperature=980.620 | | Etotal =936.728 grad(E)=104.749 E(BOND)=338.549 E(ANGL)=444.181 | | E(IMPR)=95.053 E(VDW )=15.799 E(CDIH)=28.489 E(NOE )=14.657 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1717.933 E(kin)=743.729 temperature=927.537 | | Etotal =974.204 grad(E)=102.715 E(BOND)=328.092 E(ANGL)=466.993 | | E(IMPR)=114.936 E(VDW )=15.585 E(CDIH)=24.255 E(NOE )=24.343 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1710.515 E(kin)=784.108 temperature=977.897 | | Etotal =926.406 grad(E)=100.926 E(BOND)=328.313 E(ANGL)=432.623 | | E(IMPR)=110.758 E(VDW )=15.036 E(CDIH)=23.467 E(NOE )=16.209 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1694.014 E(kin)=820.195 temperature=1022.902 | | Etotal =873.819 grad(E)=98.381 E(BOND)=304.036 E(ANGL)=420.754 | | E(IMPR)=92.187 E(VDW )=14.393 E(CDIH)=26.248 E(NOE )=16.201 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1714.332 E(kin)=816.426 temperature=1018.202 | | Etotal =897.906 grad(E)=105.171 E(BOND)=294.453 E(ANGL)=435.243 | | E(IMPR)=111.586 E(VDW )=14.401 E(CDIH)=24.295 E(NOE )=17.929 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1696.310 E(kin)=780.914 temperature=973.913 | | Etotal =915.395 grad(E)=99.221 E(BOND)=287.842 E(ANGL)=472.641 | | E(IMPR)=104.690 E(VDW )=14.665 E(CDIH)=24.431 E(NOE )=11.126 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1679.904 E(kin)=784.565 temperature=978.466 | | Etotal =895.339 grad(E)=98.197 E(BOND)=350.477 E(ANGL)=376.770 | | E(IMPR)=115.254 E(VDW )=14.527 E(CDIH)=21.676 E(NOE )=16.635 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1703.797 E(kin)=805.654 temperature=1004.767 | | Etotal =898.143 grad(E)=100.050 E(BOND)=322.795 E(ANGL)=406.016 | | E(IMPR)=117.457 E(VDW )=13.709 E(CDIH)=21.518 E(NOE )=16.648 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1705.606 E(kin)=808.584 temperature=1008.421 | | Etotal =897.022 grad(E)=98.619 E(BOND)=292.224 E(ANGL)=449.595 | | E(IMPR)=93.283 E(VDW )=13.377 E(CDIH)=21.698 E(NOE )=26.844 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1693.028 E(kin)=778.458 temperature=970.850 | | Etotal =914.570 grad(E)=99.052 E(BOND)=325.239 E(ANGL)=414.909 | | E(IMPR)=118.649 E(VDW )=14.380 E(CDIH)=26.306 E(NOE )=15.086 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1697.815 E(kin)=775.245 temperature=966.843 | | Etotal =922.569 grad(E)=101.471 E(BOND)=317.458 E(ANGL)=442.027 | | E(IMPR)=105.888 E(VDW )=13.689 E(CDIH)=31.543 E(NOE )=11.963 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1707.364 E(kin)=747.002 temperature=931.619 | | Etotal =960.362 grad(E)=102.489 E(BOND)=336.826 E(ANGL)=472.278 | | E(IMPR)=94.493 E(VDW )=14.263 E(CDIH)=29.208 E(NOE )=13.293 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1703.850 E(kin)=778.576 temperature=970.997 | | Etotal =925.274 grad(E)=101.472 E(BOND)=334.884 E(ANGL)=404.614 | | E(IMPR)=120.815 E(VDW )=14.667 E(CDIH)=26.764 E(NOE )=23.529 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1711.604 E(kin)=775.570 temperature=967.249 | | Etotal =936.033 grad(E)=102.819 E(BOND)=292.235 E(ANGL)=462.334 | | E(IMPR)=116.943 E(VDW )=14.749 E(CDIH)=24.408 E(NOE )=25.365 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1716.283 E(kin)=779.134 temperature=971.693 | | Etotal =937.149 grad(E)=100.447 E(BOND)=339.812 E(ANGL)=405.502 | | E(IMPR)=119.528 E(VDW )=14.753 E(CDIH)=35.591 E(NOE )=21.962 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1714.433 E(kin)=810.716 temperature=1011.080 | | Etotal =903.717 grad(E)=102.763 E(BOND)=355.255 E(ANGL)=376.600 | | E(IMPR)=108.326 E(VDW )=13.843 E(CDIH)=31.941 E(NOE )=17.753 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1706.156 E(kin)=807.489 temperature=1007.055 | | Etotal =898.667 grad(E)=101.159 E(BOND)=288.092 E(ANGL)=441.209 | | E(IMPR)=108.994 E(VDW )=13.445 E(CDIH)=25.960 E(NOE )=20.969 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1708.703 E(kin)=825.416 temperature=1029.413 | | Etotal =883.287 grad(E)=98.428 E(BOND)=336.247 E(ANGL)=378.738 | | E(IMPR)=106.210 E(VDW )=13.017 E(CDIH)=27.008 E(NOE )=22.069 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1695.031 E(kin)=806.669 temperature=1006.033 | | Etotal =888.363 grad(E)=102.184 E(BOND)=292.392 E(ANGL)=420.546 | | E(IMPR)=117.712 E(VDW )=13.414 E(CDIH)=29.383 E(NOE )=14.916 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1694.732 E(kin)=834.137 temperature=1040.290 | | Etotal =860.595 grad(E)=101.356 E(BOND)=279.925 E(ANGL)=415.565 | | E(IMPR)=111.341 E(VDW )=12.915 E(CDIH)=26.114 E(NOE )=14.736 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1705.157 E(kin)=829.568 temperature=1034.592 | | Etotal =875.588 grad(E)=101.846 E(BOND)=289.689 E(ANGL)=421.544 | | E(IMPR)=100.337 E(VDW )=13.900 E(CDIH)=33.325 E(NOE )=16.793 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1719.540 E(kin)=836.688 temperature=1043.471 | | Etotal =882.852 grad(E)=106.220 E(BOND)=300.429 E(ANGL)=416.366 | | E(IMPR)=97.437 E(VDW )=15.529 E(CDIH)=32.206 E(NOE )=20.885 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1725.956 E(kin)=814.923 temperature=1016.327 | | Etotal =911.034 grad(E)=109.358 E(BOND)=302.343 E(ANGL)=436.049 | | E(IMPR)=109.094 E(VDW )=15.308 E(CDIH)=26.063 E(NOE )=22.177 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1718.433 E(kin)=801.395 temperature=999.455 | | Etotal =917.038 grad(E)=105.618 E(BOND)=294.416 E(ANGL)=450.676 | | E(IMPR)=106.602 E(VDW )=16.123 E(CDIH)=26.347 E(NOE )=22.874 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1691.499 E(kin)=848.399 temperature=1058.076 | | Etotal =843.100 grad(E)=102.109 E(BOND)=266.401 E(ANGL)=411.937 | | E(IMPR)=104.695 E(VDW )=16.123 E(CDIH)=27.206 E(NOE )=16.738 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1705.111 E(kin)=812.756 temperature=1013.624 | | Etotal =892.355 grad(E)=103.985 E(BOND)=257.919 E(ANGL)=461.198 | | E(IMPR)=103.793 E(VDW )=17.510 E(CDIH)=31.810 E(NOE )=20.125 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1740.888 E(kin)=776.192 temperature=968.024 | | Etotal =964.696 grad(E)=108.953 E(BOND)=361.588 E(ANGL)=409.519 | | E(IMPR)=109.241 E(VDW )=17.465 E(CDIH)=27.777 E(NOE )=39.105 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1713.408 E(kin)=838.980 temperature=1046.330 | | Etotal =874.427 grad(E)=100.238 E(BOND)=284.997 E(ANGL)=408.661 | | E(IMPR)=105.580 E(VDW )=17.318 E(CDIH)=28.516 E(NOE )=29.356 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1710.959 E(kin)=806.789 temperature=1006.183 | | Etotal =904.170 grad(E)=100.498 E(BOND)=319.666 E(ANGL)=423.617 | | E(IMPR)=89.938 E(VDW )=18.357 E(CDIH)=30.474 E(NOE )=22.119 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1713.362 E(kin)=753.150 temperature=939.287 | | Etotal =960.212 grad(E)=107.014 E(BOND)=301.938 E(ANGL)=462.955 | | E(IMPR)=116.937 E(VDW )=15.914 E(CDIH)=28.873 E(NOE )=33.595 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1716.891 E(kin)=799.957 temperature=997.662 | | Etotal =916.934 grad(E)=102.370 E(BOND)=317.635 E(ANGL)=430.584 | | E(IMPR)=104.319 E(VDW )=15.489 E(CDIH)=24.753 E(NOE )=24.154 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1720.300 E(kin)=796.851 temperature=993.789 | | Etotal =923.449 grad(E)=104.180 E(BOND)=353.709 E(ANGL)=397.409 | | E(IMPR)=90.785 E(VDW )=16.021 E(CDIH)=28.896 E(NOE )=36.628 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1732.812 E(kin)=766.316 temperature=955.707 | | Etotal =966.496 grad(E)=108.943 E(BOND)=309.744 E(ANGL)=480.934 | | E(IMPR)=104.758 E(VDW )=16.311 E(CDIH)=32.924 E(NOE )=21.824 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1715.152 E(kin)=831.250 temperature=1036.689 | | Etotal =883.902 grad(E)=103.944 E(BOND)=301.854 E(ANGL)=414.069 | | E(IMPR)=102.983 E(VDW )=15.091 E(CDIH)=34.596 E(NOE )=15.309 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1724.535 E(kin)=811.323 temperature=1011.837 | | Etotal =913.212 grad(E)=103.018 E(BOND)=299.716 E(ANGL)=430.189 | | E(IMPR)=105.280 E(VDW )=15.186 E(CDIH)=35.854 E(NOE )=26.987 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1700.322 E(kin)=825.247 temperature=1029.203 | | Etotal =875.075 grad(E)=98.573 E(BOND)=268.412 E(ANGL)=447.847 | | E(IMPR)=97.069 E(VDW )=16.298 E(CDIH)=30.794 E(NOE )=14.654 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1747.770 E(kin)=759.362 temperature=947.034 | | Etotal =988.408 grad(E)=109.237 E(BOND)=322.930 E(ANGL)=467.457 | | E(IMPR)=128.393 E(VDW )=18.041 E(CDIH)=26.923 E(NOE )=24.665 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1717.642 E(kin)=783.719 temperature=977.410 | | Etotal =933.923 grad(E)=104.958 E(BOND)=293.120 E(ANGL)=446.467 | | E(IMPR)=134.602 E(VDW )=16.514 E(CDIH)=22.978 E(NOE )=20.242 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1698.256 E(kin)=793.273 temperature=989.326 | | Etotal =904.983 grad(E)=101.386 E(BOND)=318.051 E(ANGL)=389.287 | | E(IMPR)=115.164 E(VDW )=15.992 E(CDIH)=32.802 E(NOE )=33.686 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1724.196 E(kin)=804.605 temperature=1003.459 | | Etotal =919.591 grad(E)=101.676 E(BOND)=289.154 E(ANGL)=456.141 | | E(IMPR)=108.010 E(VDW )=15.132 E(CDIH)=32.321 E(NOE )=18.834 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1723.451 E(kin)=809.822 temperature=1009.966 | | Etotal =913.629 grad(E)=104.694 E(BOND)=296.150 E(ANGL)=432.200 | | E(IMPR)=115.545 E(VDW )=15.955 E(CDIH)=30.539 E(NOE )=23.239 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1712.797 E(kin)=814.164 temperature=1015.381 | | Etotal =898.633 grad(E)=103.330 E(BOND)=299.646 E(ANGL)=424.778 | | E(IMPR)=105.768 E(VDW )=16.280 E(CDIH)=30.836 E(NOE )=21.324 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1697.853 E(kin)=813.768 temperature=1014.887 | | Etotal =884.084 grad(E)=99.209 E(BOND)=293.287 E(ANGL)=417.989 | | E(IMPR)=106.113 E(VDW )=16.681 E(CDIH)=32.241 E(NOE )=17.773 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1719.065 E(kin)=752.381 temperature=938.328 | | Etotal =966.684 grad(E)=105.663 E(BOND)=329.288 E(ANGL)=434.806 | | E(IMPR)=129.987 E(VDW )=15.914 E(CDIH)=41.374 E(NOE )=15.314 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1717.447 E(kin)=745.726 temperature=930.028 | | Etotal =971.721 grad(E)=104.680 E(BOND)=346.573 E(ANGL)=448.191 | | E(IMPR)=101.120 E(VDW )=15.393 E(CDIH)=36.772 E(NOE )=23.672 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1715.033 E(kin)=814.485 temperature=1015.780 | | Etotal =900.548 grad(E)=104.018 E(BOND)=284.102 E(ANGL)=440.395 | | E(IMPR)=105.916 E(VDW )=15.583 E(CDIH)=37.756 E(NOE )=16.796 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1712.285 E(kin)=851.510 temperature=1061.956 | | Etotal =860.775 grad(E)=99.173 E(BOND)=252.449 E(ANGL)=423.051 | | E(IMPR)=105.897 E(VDW )=15.175 E(CDIH)=42.798 E(NOE )=21.406 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1717.680 E(kin)=830.641 temperature=1035.930 | | Etotal =887.039 grad(E)=101.690 E(BOND)=295.696 E(ANGL)=433.249 | | E(IMPR)=90.615 E(VDW )=14.125 E(CDIH)=30.600 E(NOE )=22.753 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1722.500 E(kin)=788.000 temperature=982.750 | | Etotal =934.500 grad(E)=100.818 E(BOND)=302.957 E(ANGL)=448.113 | | E(IMPR)=117.099 E(VDW )=13.917 E(CDIH)=27.379 E(NOE )=25.036 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1725.277 E(kin)=795.123 temperature=991.634 | | Etotal =930.153 grad(E)=103.844 E(BOND)=322.018 E(ANGL)=440.337 | | E(IMPR)=94.088 E(VDW )=13.828 E(CDIH)=24.860 E(NOE )=35.024 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1753.635 E(kin)=770.194 temperature=960.543 | | Etotal =983.441 grad(E)=107.277 E(BOND)=359.493 E(ANGL)=424.128 | | E(IMPR)=111.397 E(VDW )=14.529 E(CDIH)=30.900 E(NOE )=42.994 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1733.549 E(kin)=775.330 temperature=966.949 | | Etotal =958.218 grad(E)=103.579 E(BOND)=338.925 E(ANGL)=426.151 | | E(IMPR)=122.733 E(VDW )=14.384 E(CDIH)=38.337 E(NOE )=17.688 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1729.793 E(kin)=790.840 temperature=986.291 | | Etotal =938.953 grad(E)=101.741 E(BOND)=332.154 E(ANGL)=418.393 | | E(IMPR)=116.233 E(VDW )=15.554 E(CDIH)=38.578 E(NOE )=18.041 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1723.258 E(kin)=781.612 temperature=974.783 | | Etotal =941.647 grad(E)=101.965 E(BOND)=344.017 E(ANGL)=413.815 | | E(IMPR)=106.890 E(VDW )=15.214 E(CDIH)=33.001 E(NOE )=28.710 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1717.506 E(kin)=828.872 temperature=1033.723 | | Etotal =888.634 grad(E)=104.027 E(BOND)=305.144 E(ANGL)=407.118 | | E(IMPR)=102.878 E(VDW )=14.507 E(CDIH)=36.728 E(NOE )=22.259 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1722.005 E(kin)=752.182 temperature=938.080 | | Etotal =969.822 grad(E)=106.194 E(BOND)=353.901 E(ANGL)=447.259 | | E(IMPR)=96.610 E(VDW )=15.942 E(CDIH)=40.756 E(NOE )=15.354 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1718.761 E(kin)=748.273 temperature=933.205 | | Etotal =970.488 grad(E)=103.575 E(BOND)=330.176 E(ANGL)=468.118 | | E(IMPR)=96.280 E(VDW )=17.496 E(CDIH)=45.209 E(NOE )=13.209 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1715.045 E(kin)=850.182 temperature=1060.301 | | Etotal =864.862 grad(E)=98.179 E(BOND)=306.299 E(ANGL)=403.361 | | E(IMPR)=78.238 E(VDW )=16.417 E(CDIH)=41.552 E(NOE )=18.995 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1730.465 E(kin)=835.031 temperature=1041.404 | | Etotal =895.434 grad(E)=99.123 E(BOND)=309.972 E(ANGL)=441.159 | | E(IMPR)=67.584 E(VDW )=16.743 E(CDIH)=43.361 E(NOE )=16.614 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1725.602 E(kin)=798.365 temperature=995.677 | | Etotal =927.237 grad(E)=100.397 E(BOND)=308.262 E(ANGL)=460.303 | | E(IMPR)=88.084 E(VDW )=17.993 E(CDIH)=43.251 E(NOE )=9.343 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1729.432 E(kin)=799.450 temperature=997.030 | | Etotal =929.981 grad(E)=102.191 E(BOND)=351.739 E(ANGL)=398.029 | | E(IMPR)=103.685 E(VDW )=18.666 E(CDIH)=44.283 E(NOE )=13.579 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1737.422 E(kin)=788.268 temperature=983.084 | | Etotal =949.154 grad(E)=105.829 E(BOND)=293.753 E(ANGL)=484.041 | | E(IMPR)=99.379 E(VDW )=19.369 E(CDIH)=38.951 E(NOE )=13.661 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1732.649 E(kin)=762.657 temperature=951.144 | | Etotal =969.991 grad(E)=104.761 E(BOND)=333.322 E(ANGL)=442.520 | | E(IMPR)=118.344 E(VDW )=19.440 E(CDIH)=40.508 E(NOE )=15.857 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1718.116 E(kin)=789.337 temperature=984.417 | | Etotal =928.779 grad(E)=103.066 E(BOND)=308.593 E(ANGL)=404.666 | | E(IMPR)=150.488 E(VDW )=17.734 E(CDIH)=33.305 E(NOE )=13.992 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1702.981 E(kin)=786.471 temperature=980.843 | | Etotal =916.510 grad(E)=100.873 E(BOND)=331.928 E(ANGL)=407.259 | | E(IMPR)=105.986 E(VDW )=16.180 E(CDIH)=34.949 E(NOE )=20.208 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1700.543 E(kin)=731.447 temperature=912.220 | | Etotal =969.096 grad(E)=104.998 E(BOND)=342.785 E(ANGL)=451.801 | | E(IMPR)=114.367 E(VDW )=15.225 E(CDIH)=33.783 E(NOE )=11.134 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1707.382 E(kin)=807.039 temperature=1006.494 | | Etotal =900.343 grad(E)=100.980 E(BOND)=260.007 E(ANGL)=451.048 | | E(IMPR)=118.329 E(VDW )=15.468 E(CDIH)=35.558 E(NOE )=19.933 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1705.041 E(kin)=793.407 temperature=989.494 | | Etotal =911.633 grad(E)=99.564 E(BOND)=329.577 E(ANGL)=407.101 | | E(IMPR)=106.676 E(VDW )=15.270 E(CDIH)=30.780 E(NOE )=22.229 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2931.067 E(kin)=785.025 temperature=979.039 | | Etotal =2146.043 grad(E)=114.739 E(BOND)=284.792 E(ANGL)=456.988 | | E(IMPR)=116.109 E(VDW )=9.926 E(CDIH)=1256.960 E(NOE )=21.267 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1585.853 E(kin)=763.405 temperature=952.077 | | Etotal =822.448 grad(E)=78.512 E(BOND)=216.980 E(ANGL)=375.074 | | E(IMPR)=71.172 E(VDW )=11.536 E(CDIH)=40.907 E(NOE )=106.779 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00219 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1589.735 E(kin)=763.405 temperature=952.077 | | Etotal =826.330 grad(E)=78.515 E(BOND)=216.980 E(ANGL)=375.074 | | E(IMPR)=71.172 E(VDW )=15.418 E(CDIH)=40.907 E(NOE )=106.779 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1571.449 E(kin)=744.082 temperature=927.978 | | Etotal =827.367 grad(E)=77.650 E(BOND)=243.215 E(ANGL)=319.584 | | E(IMPR)=112.267 E(VDW )=16.538 E(CDIH)=29.147 E(NOE )=106.615 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03109 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1577.108 E(kin)=744.082 temperature=927.978 | | Etotal =833.025 grad(E)=77.655 E(BOND)=243.215 E(ANGL)=319.584 | | E(IMPR)=112.267 E(VDW )=22.197 E(CDIH)=29.147 E(NOE )=106.615 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1406.357 E(kin)=708.137 temperature=883.149 | | Etotal =698.220 grad(E)=75.840 E(BOND)=201.786 E(ANGL)=277.231 | | E(IMPR)=82.092 E(VDW )=12.672 E(CDIH)=44.737 E(NOE )=79.702 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03900 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1410.251 E(kin)=708.137 temperature=883.149 | | Etotal =702.114 grad(E)=75.844 E(BOND)=201.786 E(ANGL)=277.231 | | E(IMPR)=82.092 E(VDW )=16.566 E(CDIH)=44.737 E(NOE )=79.702 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1391.728 E(kin)=623.993 temperature=778.209 | | Etotal =767.735 grad(E)=74.808 E(BOND)=221.784 E(ANGL)=328.469 | | E(IMPR)=70.869 E(VDW )=29.839 E(CDIH)=42.091 E(NOE )=74.683 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972761 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1402.175 E(kin)=623.993 temperature=778.209 | | Etotal =778.183 grad(E)=74.813 E(BOND)=221.784 E(ANGL)=328.469 | | E(IMPR)=70.869 E(VDW )=40.287 E(CDIH)=42.091 E(NOE )=74.683 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1281.446 E(kin)=595.507 temperature=742.683 | | Etotal =685.939 grad(E)=73.626 E(BOND)=194.196 E(ANGL)=301.144 | | E(IMPR)=67.513 E(VDW )=26.294 E(CDIH)=17.792 E(NOE )=78.999 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990244 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1289.818 E(kin)=595.507 temperature=742.683 | | Etotal =694.311 grad(E)=73.638 E(BOND)=194.196 E(ANGL)=301.144 | | E(IMPR)=67.513 E(VDW )=34.667 E(CDIH)=17.792 E(NOE )=78.999 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1179.344 E(kin)=594.744 temperature=741.732 | | Etotal =584.600 grad(E)=70.818 E(BOND)=157.486 E(ANGL)=246.676 | | E(IMPR)=72.643 E(VDW )=18.729 E(CDIH)=24.538 E(NOE )=64.529 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05962 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1184.554 E(kin)=594.744 temperature=741.732 | | Etotal =589.810 grad(E)=70.821 E(BOND)=157.486 E(ANGL)=246.676 | | E(IMPR)=72.643 E(VDW )=23.938 E(CDIH)=24.538 E(NOE )=64.529 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1145.422 E(kin)=506.851 temperature=632.117 | | Etotal =638.571 grad(E)=74.042 E(BOND)=176.298 E(ANGL)=289.560 | | E(IMPR)=63.753 E(VDW )=30.088 E(CDIH)=15.233 E(NOE )=63.639 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972487 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1154.559 E(kin)=506.851 temperature=632.117 | | Etotal =647.708 grad(E)=74.049 E(BOND)=176.298 E(ANGL)=289.560 | | E(IMPR)=63.753 E(VDW )=39.225 E(CDIH)=15.233 E(NOE )=63.639 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1086.192 E(kin)=487.058 temperature=607.432 | | Etotal =599.133 grad(E)=71.845 E(BOND)=173.676 E(ANGL)=264.960 | | E(IMPR)=63.458 E(VDW )=26.899 E(CDIH)=32.644 E(NOE )=37.496 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01239 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1093.213 E(kin)=487.058 temperature=607.432 | | Etotal =606.155 grad(E)=71.849 E(BOND)=173.676 E(ANGL)=264.960 | | E(IMPR)=63.458 E(VDW )=33.920 E(CDIH)=32.644 E(NOE )=37.496 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1012.848 E(kin)=431.027 temperature=537.553 | | Etotal =581.821 grad(E)=71.345 E(BOND)=159.026 E(ANGL)=256.749 | | E(IMPR)=47.738 E(VDW )=33.238 E(CDIH)=25.716 E(NOE )=59.354 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977369 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1021.710 E(kin)=431.027 temperature=537.553 | | Etotal =590.683 grad(E)=71.367 E(BOND)=159.026 E(ANGL)=256.749 | | E(IMPR)=47.738 E(VDW )=42.100 E(CDIH)=25.716 E(NOE )=59.354 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=926.810 E(kin)=373.547 temperature=465.867 | | Etotal =553.263 grad(E)=67.687 E(BOND)=155.148 E(ANGL)=226.149 | | E(IMPR)=59.553 E(VDW )=34.679 E(CDIH)=10.203 E(NOE )=67.532 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.931733 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=935.683 E(kin)=373.547 temperature=465.867 | | Etotal =562.136 grad(E)=67.706 E(BOND)=155.148 E(ANGL)=226.149 | | E(IMPR)=59.553 E(VDW )=43.551 E(CDIH)=10.203 E(NOE )=67.532 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=855.431 E(kin)=353.634 temperature=441.033 | | Etotal =501.797 grad(E)=65.608 E(BOND)=136.584 E(ANGL)=217.860 | | E(IMPR)=45.180 E(VDW )=35.466 E(CDIH)=26.134 E(NOE )=40.573 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980073 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=863.442 E(kin)=353.634 temperature=441.033 | | Etotal =509.808 grad(E)=65.645 E(BOND)=136.584 E(ANGL)=217.860 | | E(IMPR)=45.180 E(VDW )=43.478 E(CDIH)=26.134 E(NOE )=40.573 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=757.808 E(kin)=309.913 temperature=386.506 | | Etotal =447.896 grad(E)=61.130 E(BOND)=132.823 E(ANGL)=181.718 | | E(IMPR)=37.194 E(VDW )=24.216 E(CDIH)=21.290 E(NOE )=50.654 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966265 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=762.160 E(kin)=309.913 temperature=386.506 | | Etotal =452.248 grad(E)=61.149 E(BOND)=132.823 E(ANGL)=181.718 | | E(IMPR)=37.194 E(VDW )=28.568 E(CDIH)=21.290 E(NOE )=50.654 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=683.382 E(kin)=273.299 temperature=340.844 | | Etotal =410.082 grad(E)=58.902 E(BOND)=100.297 E(ANGL)=169.411 | | E(IMPR)=38.482 E(VDW )=24.473 E(CDIH)=42.466 E(NOE )=34.953 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973839 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=687.253 E(kin)=273.299 temperature=340.844 | | Etotal =413.954 grad(E)=58.922 E(BOND)=100.297 E(ANGL)=169.411 | | E(IMPR)=38.482 E(VDW )=28.344 E(CDIH)=42.466 E(NOE )=34.953 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=604.821 E(kin)=237.755 temperature=296.514 | | Etotal =367.067 grad(E)=56.250 E(BOND)=91.517 E(ANGL)=157.559 | | E(IMPR)=28.860 E(VDW )=23.459 E(CDIH)=29.536 E(NOE )=36.135 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988382 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=607.494 E(kin)=237.755 temperature=296.514 | | Etotal =369.739 grad(E)=56.283 E(BOND)=91.517 E(ANGL)=157.559 | | E(IMPR)=28.860 E(VDW )=26.132 E(CDIH)=29.536 E(NOE )=36.135 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=528.157 E(kin)=193.591 temperature=241.436 | | Etotal =334.565 grad(E)=52.948 E(BOND)=82.635 E(ANGL)=119.434 | | E(IMPR)=37.417 E(VDW )=19.299 E(CDIH)=34.649 E(NOE )=41.131 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965745 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=530.280 E(kin)=193.591 temperature=241.436 | | Etotal =336.688 grad(E)=52.954 E(BOND)=82.635 E(ANGL)=119.434 | | E(IMPR)=37.417 E(VDW )=21.422 E(CDIH)=34.649 E(NOE )=41.131 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=445.863 E(kin)=152.156 temperature=189.760 | | Etotal =293.707 grad(E)=48.186 E(BOND)=63.612 E(ANGL)=111.537 | | E(IMPR)=22.437 E(VDW )=11.137 E(CDIH)=25.990 E(NOE )=58.994 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948802 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=446.052 E(kin)=152.156 temperature=189.760 | | Etotal =293.896 grad(E)=48.188 E(BOND)=63.612 E(ANGL)=111.537 | | E(IMPR)=22.437 E(VDW )=11.326 E(CDIH)=25.990 E(NOE )=58.994 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=351.419 E(kin)=116.603 temperature=145.420 | | Etotal =234.816 grad(E)=40.246 E(BOND)=43.829 E(ANGL)=81.836 | | E(IMPR)=16.900 E(VDW )=11.692 E(CDIH)=28.121 E(NOE )=52.438 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969469 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=351.091 E(kin)=116.603 temperature=145.420 | | Etotal =234.488 grad(E)=40.265 E(BOND)=43.829 E(ANGL)=81.836 | | E(IMPR)=16.900 E(VDW )=11.364 E(CDIH)=28.121 E(NOE )=52.438 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=269.954 E(kin)=80.275 temperature=100.115 | | Etotal =189.679 grad(E)=34.014 E(BOND)=31.971 E(ANGL)=61.750 | | E(IMPR)=14.244 E(VDW )=8.102 E(CDIH)=21.876 E(NOE )=51.736 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00115 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =136.567 grad(E)=4.014 E(BOND)=5.489 E(ANGL)=23.301 | | E(IMPR)=3.649 E(VDW )=28.814 E(CDIH)=22.237 E(NOE )=53.076 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =128.984 grad(E)=2.149 E(BOND)=5.448 E(ANGL)=21.126 | | E(IMPR)=2.747 E(VDW )=24.504 E(CDIH)=22.588 E(NOE )=52.570 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =125.767 grad(E)=1.645 E(BOND)=4.479 E(ANGL)=19.375 | | E(IMPR)=2.891 E(VDW )=22.599 E(CDIH)=22.658 E(NOE )=53.765 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =123.934 grad(E)=1.547 E(BOND)=4.259 E(ANGL)=18.416 | | E(IMPR)=2.569 E(VDW )=21.987 E(CDIH)=22.089 E(NOE )=54.614 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =122.741 grad(E)=1.078 E(BOND)=4.324 E(ANGL)=18.336 | | E(IMPR)=2.512 E(VDW )=21.333 E(CDIH)=21.786 E(NOE )=54.451 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =121.887 grad(E)=1.017 E(BOND)=4.272 E(ANGL)=18.344 | | E(IMPR)=2.632 E(VDW )=20.668 E(CDIH)=22.031 E(NOE )=53.941 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =121.119 grad(E)=1.091 E(BOND)=4.210 E(ANGL)=18.071 | | E(IMPR)=2.605 E(VDW )=20.567 E(CDIH)=22.283 E(NOE )=53.384 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =120.207 grad(E)=1.320 E(BOND)=4.070 E(ANGL)=17.727 | | E(IMPR)=2.599 E(VDW )=20.266 E(CDIH)=22.420 E(NOE )=53.126 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =119.510 grad(E)=0.795 E(BOND)=3.978 E(ANGL)=17.603 | | E(IMPR)=2.470 E(VDW )=20.176 E(CDIH)=22.513 E(NOE )=52.771 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =119.090 grad(E)=0.717 E(BOND)=3.976 E(ANGL)=17.808 | | E(IMPR)=2.442 E(VDW )=19.579 E(CDIH)=22.601 E(NOE )=52.683 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =118.747 grad(E)=0.659 E(BOND)=4.028 E(ANGL)=17.945 | | E(IMPR)=2.503 E(VDW )=19.434 E(CDIH)=22.637 E(NOE )=52.201 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =118.395 grad(E)=0.434 E(BOND)=3.973 E(ANGL)=17.724 | | E(IMPR)=2.466 E(VDW )=19.516 E(CDIH)=22.695 E(NOE )=52.020 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =118.138 grad(E)=0.522 E(BOND)=3.949 E(ANGL)=17.643 | | E(IMPR)=2.372 E(VDW )=19.777 E(CDIH)=22.664 E(NOE )=51.733 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =117.880 grad(E)=0.554 E(BOND)=4.027 E(ANGL)=17.725 | | E(IMPR)=2.361 E(VDW )=19.592 E(CDIH)=22.596 E(NOE )=51.579 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =117.678 grad(E)=0.432 E(BOND)=3.954 E(ANGL)=17.769 | | E(IMPR)=2.406 E(VDW )=19.527 E(CDIH)=22.437 E(NOE )=51.584 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =117.520 grad(E)=0.538 E(BOND)=3.919 E(ANGL)=17.800 | | E(IMPR)=2.391 E(VDW )=19.513 E(CDIH)=22.308 E(NOE )=51.588 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =117.430 grad(E)=0.334 E(BOND)=3.906 E(ANGL)=17.759 | | E(IMPR)=2.384 E(VDW )=19.441 E(CDIH)=22.239 E(NOE )=51.701 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =117.330 grad(E)=0.351 E(BOND)=3.853 E(ANGL)=17.656 | | E(IMPR)=2.345 E(VDW )=19.356 E(CDIH)=22.286 E(NOE )=51.834 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =117.227 grad(E)=0.433 E(BOND)=3.803 E(ANGL)=17.657 | | E(IMPR)=2.329 E(VDW )=19.252 E(CDIH)=22.284 E(NOE )=51.902 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =117.099 grad(E)=0.340 E(BOND)=3.787 E(ANGL)=17.519 | | E(IMPR)=2.329 E(VDW )=19.000 E(CDIH)=22.351 E(NOE )=52.114 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =116.955 grad(E)=0.416 E(BOND)=3.909 E(ANGL)=17.521 | | E(IMPR)=2.368 E(VDW )=18.735 E(CDIH)=22.365 E(NOE )=52.056 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =116.795 grad(E)=0.545 E(BOND)=3.981 E(ANGL)=17.355 | | E(IMPR)=2.382 E(VDW )=18.802 E(CDIH)=22.348 E(NOE )=51.927 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =116.661 grad(E)=0.357 E(BOND)=3.906 E(ANGL)=17.197 | | E(IMPR)=2.363 E(VDW )=18.900 E(CDIH)=22.325 E(NOE )=51.970 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =116.554 grad(E)=0.320 E(BOND)=3.843 E(ANGL)=17.167 | | E(IMPR)=2.377 E(VDW )=18.861 E(CDIH)=22.229 E(NOE )=52.077 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =116.447 grad(E)=0.410 E(BOND)=3.891 E(ANGL)=17.261 | | E(IMPR)=2.393 E(VDW )=18.733 E(CDIH)=22.193 E(NOE )=51.975 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =116.370 grad(E)=0.283 E(BOND)=3.853 E(ANGL)=17.295 | | E(IMPR)=2.368 E(VDW )=18.624 E(CDIH)=22.183 E(NOE )=52.047 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =116.309 grad(E)=0.325 E(BOND)=3.829 E(ANGL)=17.406 | | E(IMPR)=2.390 E(VDW )=18.404 E(CDIH)=22.225 E(NOE )=52.054 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =116.202 grad(E)=0.351 E(BOND)=3.875 E(ANGL)=17.475 | | E(IMPR)=2.382 E(VDW )=18.176 E(CDIH)=22.285 E(NOE )=52.009 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =116.109 grad(E)=0.337 E(BOND)=3.797 E(ANGL)=17.482 | | E(IMPR)=2.349 E(VDW )=18.222 E(CDIH)=22.282 E(NOE )=51.978 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =116.006 grad(E)=0.393 E(BOND)=3.776 E(ANGL)=17.547 | | E(IMPR)=2.366 E(VDW )=18.192 E(CDIH)=22.308 E(NOE )=51.817 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =115.911 grad(E)=0.306 E(BOND)=3.802 E(ANGL)=17.631 | | E(IMPR)=2.379 E(VDW )=18.141 E(CDIH)=22.307 E(NOE )=51.652 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =115.818 grad(E)=0.282 E(BOND)=3.860 E(ANGL)=17.741 | | E(IMPR)=2.400 E(VDW )=18.150 E(CDIH)=22.274 E(NOE )=51.392 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =115.696 grad(E)=0.380 E(BOND)=3.868 E(ANGL)=17.895 | | E(IMPR)=2.411 E(VDW )=18.266 E(CDIH)=22.072 E(NOE )=51.183 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =115.563 grad(E)=0.549 E(BOND)=3.781 E(ANGL)=17.769 | | E(IMPR)=2.392 E(VDW )=18.147 E(CDIH)=22.150 E(NOE )=51.323 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =115.469 grad(E)=0.314 E(BOND)=3.785 E(ANGL)=17.691 | | E(IMPR)=2.403 E(VDW )=18.175 E(CDIH)=22.184 E(NOE )=51.231 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =115.404 grad(E)=0.300 E(BOND)=3.801 E(ANGL)=17.611 | | E(IMPR)=2.395 E(VDW )=18.248 E(CDIH)=22.232 E(NOE )=51.117 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =115.347 grad(E)=0.240 E(BOND)=3.768 E(ANGL)=17.545 | | E(IMPR)=2.370 E(VDW )=18.230 E(CDIH)=22.165 E(NOE )=51.270 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =115.280 grad(E)=0.354 E(BOND)=3.861 E(ANGL)=17.596 | | E(IMPR)=2.379 E(VDW )=18.201 E(CDIH)=22.165 E(NOE )=51.079 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =115.221 grad(E)=0.259 E(BOND)=3.851 E(ANGL)=17.522 | | E(IMPR)=2.385 E(VDW )=18.327 E(CDIH)=22.103 E(NOE )=51.033 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =115.160 grad(E)=0.229 E(BOND)=3.784 E(ANGL)=17.578 | | E(IMPR)=2.375 E(VDW )=18.314 E(CDIH)=21.945 E(NOE )=51.164 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.926 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.926 E(NOE)= 33.800 NOEPRI: RMS diff. = 0.075, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.075, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.753840E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -50.775 Energy= 0.026 C= 1.000 Equil= -70.065 Delta= -9.290 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 164.853 Energy= 0.017 C= 1.000 Equil= 147.356 Delta= -7.497 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.803 Energy= 0.059 C= 1.000 Equil= -31.762 Delta= -13.959 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 3.874 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 3.87411 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.372980E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.482 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.482368 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.330 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.330190 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_31.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_31.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 32.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.158378851E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.09759 -0.21332 -0.24754 ang. mom. [amu A/ps] : 2039.12034 -7721.75884 39220.35222 kin. ener. [Kcal/mol] : 3.73879 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1519.676 E(kin)=740.148 temperature=923.072 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1899.635 E(kin)=816.792 temperature=1018.657 | | Etotal =1082.843 grad(E)=52.299 E(BOND)=170.897 E(ANGL)=375.469 | | E(IMPR)=74.118 E(VDW )=10.413 E(CDIH)=136.620 E(NOE )=315.326 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1802.729 E(kin)=807.474 temperature=1007.037 | | Etotal =995.255 grad(E)=52.697 E(BOND)=186.798 E(ANGL)=354.898 | | E(IMPR)=65.375 E(VDW )=13.497 E(CDIH)=105.924 E(NOE )=268.763 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1765.735 E(kin)=822.245 temperature=1025.458 | | Etotal =943.490 grad(E)=55.131 E(BOND)=174.171 E(ANGL)=351.947 | | E(IMPR)=108.246 E(VDW )=17.097 E(CDIH)=89.227 E(NOE )=202.803 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1718.037 E(kin)=812.297 temperature=1013.051 | | Etotal =905.740 grad(E)=52.532 E(BOND)=179.461 E(ANGL)=352.097 | | E(IMPR)=79.438 E(VDW )=19.373 E(CDIH)=78.838 E(NOE )=196.532 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1717.197 E(kin)=818.188 temperature=1020.399 | | Etotal =899.009 grad(E)=51.446 E(BOND)=193.259 E(ANGL)=333.175 | | E(IMPR)=78.531 E(VDW )=18.146 E(CDIH)=88.831 E(NOE )=187.067 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1732.150 E(kin)=833.417 temperature=1039.391 | | Etotal =898.734 grad(E)=50.845 E(BOND)=168.492 E(ANGL)=306.528 | | E(IMPR)=102.251 E(VDW )=21.494 E(CDIH)=102.737 E(NOE )=197.233 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1710.233 E(kin)=799.829 temperature=997.502 | | Etotal =910.404 grad(E)=52.716 E(BOND)=199.943 E(ANGL)=335.427 | | E(IMPR)=72.130 E(VDW )=23.023 E(CDIH)=105.241 E(NOE )=174.639 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1665.392 E(kin)=819.435 temperature=1021.954 | | Etotal =845.957 grad(E)=48.836 E(BOND)=147.920 E(ANGL)=332.431 | | E(IMPR)=87.861 E(VDW )=22.421 E(CDIH)=78.385 E(NOE )=176.939 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1718.612 E(kin)=829.253 temperature=1034.199 | | Etotal =889.359 grad(E)=52.779 E(BOND)=200.193 E(ANGL)=328.402 | | E(IMPR)=74.081 E(VDW )=19.969 E(CDIH)=96.356 E(NOE )=170.358 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1731.830 E(kin)=815.578 temperature=1017.143 | | Etotal =916.252 grad(E)=53.838 E(BOND)=183.704 E(ANGL)=340.096 | | E(IMPR)=85.284 E(VDW )=19.762 E(CDIH)=113.047 E(NOE )=174.360 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1638.815 E(kin)=811.035 temperature=1011.478 | | Etotal =827.780 grad(E)=52.534 E(BOND)=188.324 E(ANGL)=342.403 | | E(IMPR)=85.474 E(VDW )=21.843 E(CDIH)=54.327 E(NOE )=135.410 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1583.163 E(kin)=818.926 temperature=1021.319 | | Etotal =764.236 grad(E)=51.431 E(BOND)=179.713 E(ANGL)=322.758 | | E(IMPR)=107.064 E(VDW )=22.508 E(CDIH)=25.072 E(NOE )=107.121 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1596.674 E(kin)=799.836 temperature=997.511 | | Etotal =796.839 grad(E)=51.336 E(BOND)=173.213 E(ANGL)=363.748 | | E(IMPR)=79.787 E(VDW )=21.962 E(CDIH)=54.069 E(NOE )=104.061 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1645.622 E(kin)=815.204 temperature=1016.678 | | Etotal =830.417 grad(E)=50.704 E(BOND)=167.723 E(ANGL)=355.682 | | E(IMPR)=103.337 E(VDW )=22.925 E(CDIH)=54.070 E(NOE )=126.681 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1610.990 E(kin)=798.366 temperature=995.678 | | Etotal =812.624 grad(E)=53.837 E(BOND)=204.562 E(ANGL)=364.709 | | E(IMPR)=81.726 E(VDW )=21.778 E(CDIH)=47.571 E(NOE )=92.278 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1511.379 E(kin)=799.340 temperature=996.893 | | Etotal =712.039 grad(E)=52.355 E(BOND)=189.050 E(ANGL)=337.255 | | E(IMPR)=70.810 E(VDW )=21.053 E(CDIH)=40.354 E(NOE )=53.516 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1541.404 E(kin)=809.337 temperature=1009.360 | | Etotal =732.067 grad(E)=50.832 E(BOND)=155.378 E(ANGL)=378.842 | | E(IMPR)=85.471 E(VDW )=20.619 E(CDIH)=53.465 E(NOE )=38.291 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1535.963 E(kin)=810.506 temperature=1010.818 | | Etotal =725.457 grad(E)=53.751 E(BOND)=187.689 E(ANGL)=347.446 | | E(IMPR)=77.425 E(VDW )=26.272 E(CDIH)=61.695 E(NOE )=24.931 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1505.993 E(kin)=812.193 temperature=1012.922 | | Etotal =693.800 grad(E)=50.273 E(BOND)=179.700 E(ANGL)=326.024 | | E(IMPR)=79.596 E(VDW )=29.751 E(CDIH)=62.015 E(NOE )=16.714 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1500.675 E(kin)=819.928 temperature=1022.569 | | Etotal =680.747 grad(E)=49.715 E(BOND)=157.354 E(ANGL)=327.035 | | E(IMPR)=73.677 E(VDW )=30.132 E(CDIH)=68.776 E(NOE )=23.772 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1467.691 E(kin)=789.055 temperature=984.066 | | Etotal =678.637 grad(E)=50.845 E(BOND)=174.655 E(ANGL)=321.511 | | E(IMPR)=87.524 E(VDW )=30.091 E(CDIH)=52.879 E(NOE )=11.976 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1469.950 E(kin)=803.378 temperature=1001.929 | | Etotal =666.572 grad(E)=50.486 E(BOND)=192.118 E(ANGL)=313.397 | | E(IMPR)=71.550 E(VDW )=31.606 E(CDIH)=38.332 E(NOE )=19.568 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1505.231 E(kin)=796.058 temperature=992.800 | | Etotal =709.173 grad(E)=50.509 E(BOND)=170.580 E(ANGL)=354.816 | | E(IMPR)=106.101 E(VDW )=32.081 E(CDIH)=27.341 E(NOE )=18.254 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1559.402 E(kin)=813.980 temperature=1015.151 | | Etotal =745.422 grad(E)=52.011 E(BOND)=174.901 E(ANGL)=377.061 | | E(IMPR)=86.793 E(VDW )=31.296 E(CDIH)=44.894 E(NOE )=30.478 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1585.018 E(kin)=790.641 temperature=986.044 | | Etotal =794.377 grad(E)=51.404 E(BOND)=158.480 E(ANGL)=416.245 | | E(IMPR)=111.153 E(VDW )=33.560 E(CDIH)=50.234 E(NOE )=24.706 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1587.175 E(kin)=831.536 temperature=1037.045 | | Etotal =755.639 grad(E)=51.889 E(BOND)=196.264 E(ANGL)=364.701 | | E(IMPR)=89.938 E(VDW )=30.463 E(CDIH)=33.510 E(NOE )=40.763 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1566.434 E(kin)=813.595 temperature=1014.671 | | Etotal =752.838 grad(E)=54.037 E(BOND)=195.405 E(ANGL)=357.801 | | E(IMPR)=104.312 E(VDW )=29.542 E(CDIH)=31.573 E(NOE )=34.205 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1548.242 E(kin)=848.809 temperature=1058.588 | | Etotal =699.433 grad(E)=51.481 E(BOND)=181.114 E(ANGL)=321.363 | | E(IMPR)=98.286 E(VDW )=27.933 E(CDIH)=37.278 E(NOE )=33.459 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1532.367 E(kin)=795.495 temperature=992.098 | | Etotal =736.872 grad(E)=53.466 E(BOND)=181.450 E(ANGL)=357.152 | | E(IMPR)=110.767 E(VDW )=28.315 E(CDIH)=31.921 E(NOE )=27.267 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1558.077 E(kin)=813.975 temperature=1015.145 | | Etotal =744.102 grad(E)=52.812 E(BOND)=193.895 E(ANGL)=341.936 | | E(IMPR)=92.562 E(VDW )=29.804 E(CDIH)=40.600 E(NOE )=45.305 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1525.667 E(kin)=798.851 temperature=996.282 | | Etotal =726.816 grad(E)=53.127 E(BOND)=177.373 E(ANGL)=369.633 | | E(IMPR)=85.134 E(VDW )=27.880 E(CDIH)=42.881 E(NOE )=23.915 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1540.494 E(kin)=795.336 temperature=991.899 | | Etotal =745.158 grad(E)=56.454 E(BOND)=186.747 E(ANGL)=357.729 | | E(IMPR)=105.523 E(VDW )=28.068 E(CDIH)=33.957 E(NOE )=33.134 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1535.069 E(kin)=807.811 temperature=1007.457 | | Etotal =727.258 grad(E)=53.814 E(BOND)=204.114 E(ANGL)=354.649 | | E(IMPR)=78.001 E(VDW )=26.732 E(CDIH)=32.957 E(NOE )=30.806 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1558.765 E(kin)=842.012 temperature=1050.111 | | Etotal =716.753 grad(E)=50.570 E(BOND)=183.730 E(ANGL)=352.775 | | E(IMPR)=78.759 E(VDW )=25.538 E(CDIH)=42.597 E(NOE )=33.355 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1548.428 E(kin)=775.023 temperature=966.566 | | Etotal =773.405 grad(E)=55.617 E(BOND)=180.544 E(ANGL)=400.537 | | E(IMPR)=73.935 E(VDW )=21.358 E(CDIH)=38.726 E(NOE )=58.305 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1532.128 E(kin)=793.670 temperature=989.822 | | Etotal =738.458 grad(E)=55.573 E(BOND)=210.946 E(ANGL)=373.560 | | E(IMPR)=72.928 E(VDW )=17.311 E(CDIH)=32.086 E(NOE )=31.626 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1528.728 E(kin)=797.468 temperature=994.557 | | Etotal =731.261 grad(E)=55.301 E(BOND)=205.239 E(ANGL)=334.741 | | E(IMPR)=80.102 E(VDW )=19.050 E(CDIH)=49.555 E(NOE )=42.573 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1517.797 E(kin)=784.152 temperature=977.951 | | Etotal =733.645 grad(E)=56.509 E(BOND)=208.381 E(ANGL)=358.780 | | E(IMPR)=78.860 E(VDW )=19.926 E(CDIH)=43.732 E(NOE )=23.966 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1522.037 E(kin)=800.571 temperature=998.428 | | Etotal =721.466 grad(E)=52.977 E(BOND)=194.725 E(ANGL)=348.733 | | E(IMPR)=87.834 E(VDW )=22.729 E(CDIH)=39.624 E(NOE )=27.821 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1542.784 E(kin)=797.332 temperature=994.389 | | Etotal =745.451 grad(E)=53.618 E(BOND)=214.801 E(ANGL)=374.588 | | E(IMPR)=61.942 E(VDW )=24.424 E(CDIH)=40.614 E(NOE )=29.082 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1544.082 E(kin)=805.664 temperature=1004.779 | | Etotal =738.419 grad(E)=54.505 E(BOND)=211.432 E(ANGL)=341.671 | | E(IMPR)=75.198 E(VDW )=26.512 E(CDIH)=41.394 E(NOE )=42.212 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1534.026 E(kin)=814.280 temperature=1015.525 | | Etotal =719.746 grad(E)=56.215 E(BOND)=201.512 E(ANGL)=354.218 | | E(IMPR)=72.718 E(VDW )=27.198 E(CDIH)=36.058 E(NOE )=28.043 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1532.991 E(kin)=788.218 temperature=983.022 | | Etotal =744.773 grad(E)=56.345 E(BOND)=207.397 E(ANGL)=397.949 | | E(IMPR)=57.139 E(VDW )=26.645 E(CDIH)=33.983 E(NOE )=21.660 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1550.563 E(kin)=782.685 temperature=976.121 | | Etotal =767.879 grad(E)=56.951 E(BOND)=221.176 E(ANGL)=368.375 | | E(IMPR)=82.890 E(VDW )=25.999 E(CDIH)=36.115 E(NOE )=33.323 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1575.171 E(kin)=805.445 temperature=1004.506 | | Etotal =769.726 grad(E)=56.855 E(BOND)=175.400 E(ANGL)=421.549 | | E(IMPR)=74.237 E(VDW )=26.567 E(CDIH)=40.302 E(NOE )=31.670 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1589.200 E(kin)=796.610 temperature=993.488 | | Etotal =792.590 grad(E)=58.255 E(BOND)=226.977 E(ANGL)=377.766 | | E(IMPR)=68.565 E(VDW )=28.774 E(CDIH)=49.428 E(NOE )=41.080 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1574.002 E(kin)=781.574 temperature=974.736 | | Etotal =792.428 grad(E)=54.777 E(BOND)=203.235 E(ANGL)=402.719 | | E(IMPR)=100.956 E(VDW )=29.703 E(CDIH)=41.003 E(NOE )=14.810 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1611.945 E(kin)=775.691 temperature=967.399 | | Etotal =836.254 grad(E)=58.342 E(BOND)=239.774 E(ANGL)=388.977 | | E(IMPR)=96.715 E(VDW )=29.293 E(CDIH)=62.202 E(NOE )=19.293 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1633.955 E(kin)=809.811 temperature=1009.952 | | Etotal =824.144 grad(E)=58.025 E(BOND)=248.507 E(ANGL)=373.920 | | E(IMPR)=87.237 E(VDW )=28.246 E(CDIH)=61.299 E(NOE )=24.935 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1593.864 E(kin)=829.264 temperature=1034.212 | | Etotal =764.600 grad(E)=58.752 E(BOND)=209.740 E(ANGL)=382.947 | | E(IMPR)=76.693 E(VDW )=28.058 E(CDIH)=57.772 E(NOE )=9.390 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1574.706 E(kin)=778.491 temperature=970.891 | | Etotal =796.215 grad(E)=61.034 E(BOND)=230.561 E(ANGL)=395.232 | | E(IMPR)=74.297 E(VDW )=30.535 E(CDIH)=46.883 E(NOE )=18.706 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1591.136 E(kin)=799.564 temperature=997.172 | | Etotal =791.572 grad(E)=58.400 E(BOND)=200.987 E(ANGL)=398.810 | | E(IMPR)=89.846 E(VDW )=28.586 E(CDIH)=51.124 E(NOE )=22.219 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1577.901 E(kin)=800.657 temperature=998.535 | | Etotal =777.244 grad(E)=59.640 E(BOND)=241.084 E(ANGL)=349.782 | | E(IMPR)=78.912 E(VDW )=27.257 E(CDIH)=53.676 E(NOE )=26.534 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1544.028 E(kin)=797.507 temperature=994.607 | | Etotal =746.521 grad(E)=56.204 E(BOND)=192.981 E(ANGL)=383.040 | | E(IMPR)=68.474 E(VDW )=24.658 E(CDIH)=61.473 E(NOE )=15.894 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1564.595 E(kin)=783.267 temperature=976.847 | | Etotal =781.328 grad(E)=61.529 E(BOND)=252.942 E(ANGL)=358.245 | | E(IMPR)=78.202 E(VDW )=22.562 E(CDIH)=50.506 E(NOE )=18.870 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1557.551 E(kin)=801.294 temperature=999.329 | | Etotal =756.257 grad(E)=59.310 E(BOND)=225.357 E(ANGL)=376.951 | | E(IMPR)=82.174 E(VDW )=19.646 E(CDIH)=32.124 E(NOE )=20.004 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1556.739 E(kin)=787.335 temperature=981.921 | | Etotal =769.404 grad(E)=60.706 E(BOND)=237.365 E(ANGL)=395.759 | | E(IMPR)=72.610 E(VDW )=21.135 E(CDIH)=32.425 E(NOE )=10.110 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1538.746 E(kin)=843.348 temperature=1051.777 | | Etotal =695.398 grad(E)=56.429 E(BOND)=216.238 E(ANGL)=337.264 | | E(IMPR)=52.543 E(VDW )=22.948 E(CDIH)=48.130 E(NOE )=18.276 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1598.262 E(kin)=782.428 temperature=975.801 | | Etotal =815.835 grad(E)=59.761 E(BOND)=222.173 E(ANGL)=387.205 | | E(IMPR)=87.736 E(VDW )=23.577 E(CDIH)=64.943 E(NOE )=30.201 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1597.364 E(kin)=766.165 temperature=955.519 | | Etotal =831.199 grad(E)=61.596 E(BOND)=238.923 E(ANGL)=417.384 | | E(IMPR)=55.658 E(VDW )=27.342 E(CDIH)=59.557 E(NOE )=32.334 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1584.911 E(kin)=809.082 temperature=1009.043 | | Etotal =775.829 grad(E)=58.834 E(BOND)=222.079 E(ANGL)=366.879 | | E(IMPR)=84.980 E(VDW )=27.655 E(CDIH)=45.100 E(NOE )=29.136 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1578.943 E(kin)=800.581 temperature=998.440 | | Etotal =778.363 grad(E)=60.022 E(BOND)=228.645 E(ANGL)=346.683 | | E(IMPR)=116.037 E(VDW )=25.617 E(CDIH)=42.161 E(NOE )=19.220 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1572.516 E(kin)=816.272 temperature=1018.009 | | Etotal =756.243 grad(E)=60.953 E(BOND)=218.834 E(ANGL)=374.680 | | E(IMPR)=77.986 E(VDW )=22.966 E(CDIH)=40.020 E(NOE )=21.758 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1534.051 E(kin)=777.780 temperature=970.004 | | Etotal =756.271 grad(E)=58.738 E(BOND)=231.192 E(ANGL)=362.739 | | E(IMPR)=90.707 E(VDW )=24.467 E(CDIH)=29.613 E(NOE )=17.554 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1559.592 E(kin)=783.887 temperature=977.621 | | Etotal =775.705 grad(E)=59.008 E(BOND)=226.724 E(ANGL)=384.815 | | E(IMPR)=84.161 E(VDW )=23.525 E(CDIH)=33.380 E(NOE )=23.098 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1570.252 E(kin)=806.263 temperature=1005.527 | | Etotal =763.989 grad(E)=61.231 E(BOND)=238.466 E(ANGL)=381.084 | | E(IMPR)=60.028 E(VDW )=29.559 E(CDIH)=38.321 E(NOE )=16.530 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1581.062 E(kin)=820.422 temperature=1023.185 | | Etotal =760.641 grad(E)=58.520 E(BOND)=240.149 E(ANGL)=348.928 | | E(IMPR)=83.674 E(VDW )=30.885 E(CDIH)=40.855 E(NOE )=16.150 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1585.500 E(kin)=801.013 temperature=998.979 | | Etotal =784.487 grad(E)=58.170 E(BOND)=202.456 E(ANGL)=402.327 | | E(IMPR)=89.792 E(VDW )=31.470 E(CDIH)=38.024 E(NOE )=20.419 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1566.158 E(kin)=762.498 temperature=950.946 | | Etotal =803.660 grad(E)=61.291 E(BOND)=252.187 E(ANGL)=363.713 | | E(IMPR)=87.626 E(VDW )=30.504 E(CDIH)=43.466 E(NOE )=26.164 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1602.357 E(kin)=778.277 temperature=970.624 | | Etotal =824.081 grad(E)=60.055 E(BOND)=226.284 E(ANGL)=409.639 | | E(IMPR)=94.565 E(VDW )=29.607 E(CDIH)=45.401 E(NOE )=18.585 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1615.384 E(kin)=801.447 temperature=999.520 | | Etotal =813.937 grad(E)=60.157 E(BOND)=243.110 E(ANGL)=369.268 | | E(IMPR)=82.914 E(VDW )=28.233 E(CDIH)=60.593 E(NOE )=29.819 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1587.714 E(kin)=803.760 temperature=1002.405 | | Etotal =783.954 grad(E)=61.982 E(BOND)=251.189 E(ANGL)=380.527 | | E(IMPR)=58.718 E(VDW )=31.487 E(CDIH)=47.935 E(NOE )=14.098 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1605.059 E(kin)=843.476 temperature=1051.937 | | Etotal =761.583 grad(E)=59.896 E(BOND)=250.551 E(ANGL)=333.509 | | E(IMPR)=68.256 E(VDW )=31.248 E(CDIH)=48.846 E(NOE )=29.172 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1616.305 E(kin)=825.015 temperature=1028.913 | | Etotal =791.290 grad(E)=59.003 E(BOND)=225.933 E(ANGL)=375.495 | | E(IMPR)=92.460 E(VDW )=33.144 E(CDIH)=46.119 E(NOE )=18.140 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1621.632 E(kin)=846.585 temperature=1055.813 | | Etotal =775.048 grad(E)=56.968 E(BOND)=216.032 E(ANGL)=380.426 | | E(IMPR)=69.335 E(VDW )=33.024 E(CDIH)=51.997 E(NOE )=24.235 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1591.992 E(kin)=760.945 temperature=949.008 | | Etotal =831.047 grad(E)=58.683 E(BOND)=227.321 E(ANGL)=391.812 | | E(IMPR)=101.616 E(VDW )=31.065 E(CDIH)=56.050 E(NOE )=23.184 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1645.979 E(kin)=838.111 temperature=1045.245 | | Etotal =807.868 grad(E)=57.613 E(BOND)=213.295 E(ANGL)=375.331 | | E(IMPR)=95.621 E(VDW )=28.640 E(CDIH)=60.022 E(NOE )=34.960 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1621.269 E(kin)=804.107 temperature=1002.838 | | Etotal =817.162 grad(E)=59.773 E(BOND)=211.910 E(ANGL)=407.287 | | E(IMPR)=94.848 E(VDW )=25.669 E(CDIH)=57.911 E(NOE )=19.537 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1621.601 E(kin)=789.011 temperature=984.010 | | Etotal =832.590 grad(E)=60.384 E(BOND)=242.554 E(ANGL)=394.045 | | E(IMPR)=91.600 E(VDW )=23.880 E(CDIH)=54.930 E(NOE )=25.581 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1602.459 E(kin)=820.609 temperature=1023.418 | | Etotal =781.850 grad(E)=60.856 E(BOND)=203.328 E(ANGL)=428.101 | | E(IMPR)=61.581 E(VDW )=23.115 E(CDIH)=54.707 E(NOE )=11.019 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1595.403 E(kin)=785.338 temperature=979.431 | | Etotal =810.064 grad(E)=61.223 E(BOND)=224.450 E(ANGL)=411.282 | | E(IMPR)=71.906 E(VDW )=22.820 E(CDIH)=58.695 E(NOE )=20.912 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1609.543 E(kin)=775.822 temperature=967.562 | | Etotal =833.721 grad(E)=60.876 E(BOND)=253.733 E(ANGL)=407.739 | | E(IMPR)=92.792 E(VDW )=21.633 E(CDIH)=42.285 E(NOE )=15.539 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1590.719 E(kin)=805.724 temperature=1004.854 | | Etotal =784.996 grad(E)=57.542 E(BOND)=219.117 E(ANGL)=384.714 | | E(IMPR)=81.199 E(VDW )=19.562 E(CDIH)=57.706 E(NOE )=22.697 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1586.199 E(kin)=792.583 temperature=988.465 | | Etotal =793.616 grad(E)=59.154 E(BOND)=219.735 E(ANGL)=399.639 | | E(IMPR)=83.891 E(VDW )=20.482 E(CDIH)=56.122 E(NOE )=13.747 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1610.700 E(kin)=818.041 temperature=1020.215 | | Etotal =792.659 grad(E)=59.333 E(BOND)=203.448 E(ANGL)=396.728 | | E(IMPR)=79.989 E(VDW )=19.916 E(CDIH)=61.291 E(NOE )=31.287 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1602.299 E(kin)=804.659 temperature=1003.527 | | Etotal =797.640 grad(E)=61.368 E(BOND)=218.773 E(ANGL)=397.171 | | E(IMPR)=77.653 E(VDW )=22.221 E(CDIH)=49.071 E(NOE )=32.751 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1619.143 E(kin)=801.058 temperature=999.036 | | Etotal =818.084 grad(E)=62.007 E(BOND)=246.751 E(ANGL)=407.036 | | E(IMPR)=80.922 E(VDW )=24.468 E(CDIH)=42.890 E(NOE )=16.017 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1604.416 E(kin)=768.756 temperature=958.750 | | Etotal =835.660 grad(E)=60.468 E(BOND)=249.264 E(ANGL)=416.563 | | E(IMPR)=80.688 E(VDW )=26.052 E(CDIH)=39.694 E(NOE )=23.398 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1572.123 E(kin)=797.532 temperature=994.638 | | Etotal =774.591 grad(E)=60.910 E(BOND)=224.405 E(ANGL)=383.627 | | E(IMPR)=75.122 E(VDW )=28.594 E(CDIH)=37.156 E(NOE )=25.687 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1573.505 E(kin)=824.572 temperature=1028.360 | | Etotal =748.933 grad(E)=56.810 E(BOND)=202.594 E(ANGL)=360.201 | | E(IMPR)=98.375 E(VDW )=28.054 E(CDIH)=36.220 E(NOE )=23.489 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1564.000 E(kin)=735.043 temperature=916.705 | | Etotal =828.958 grad(E)=61.274 E(BOND)=261.030 E(ANGL)=390.413 | | E(IMPR)=84.169 E(VDW )=28.807 E(CDIH)=39.235 E(NOE )=25.304 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1591.937 E(kin)=763.475 temperature=952.164 | | Etotal =828.461 grad(E)=62.746 E(BOND)=226.672 E(ANGL)=429.599 | | E(IMPR)=74.116 E(VDW )=28.879 E(CDIH)=42.582 E(NOE )=26.613 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1564.237 E(kin)=799.089 temperature=996.580 | | Etotal =765.148 grad(E)=57.091 E(BOND)=223.365 E(ANGL)=359.723 | | E(IMPR)=76.464 E(VDW )=29.501 E(CDIH)=45.129 E(NOE )=30.966 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1569.411 E(kin)=842.385 temperature=1050.576 | | Etotal =727.026 grad(E)=59.460 E(BOND)=232.035 E(ANGL)=347.731 | | E(IMPR)=58.097 E(VDW )=26.321 E(CDIH)=40.042 E(NOE )=22.800 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1573.101 E(kin)=791.911 temperature=987.627 | | Etotal =781.190 grad(E)=57.854 E(BOND)=215.590 E(ANGL)=396.408 | | E(IMPR)=86.037 E(VDW )=22.173 E(CDIH)=43.867 E(NOE )=17.115 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1585.969 E(kin)=804.455 temperature=1003.272 | | Etotal =781.515 grad(E)=61.128 E(BOND)=213.406 E(ANGL)=389.859 | | E(IMPR)=100.418 E(VDW )=20.507 E(CDIH)=37.021 E(NOE )=20.303 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1573.853 E(kin)=797.993 temperature=995.213 | | Etotal =775.860 grad(E)=61.632 E(BOND)=231.177 E(ANGL)=373.545 | | E(IMPR)=98.198 E(VDW )=20.747 E(CDIH)=30.825 E(NOE )=21.368 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1562.589 E(kin)=762.730 temperature=951.235 | | Etotal =799.859 grad(E)=59.316 E(BOND)=217.346 E(ANGL)=417.202 | | E(IMPR)=101.711 E(VDW )=19.738 E(CDIH)=34.492 E(NOE )=9.370 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1554.256 E(kin)=818.287 temperature=1020.523 | | Etotal =735.969 grad(E)=60.977 E(BOND)=227.767 E(ANGL)=354.448 | | E(IMPR)=85.354 E(VDW )=20.289 E(CDIH)=33.266 E(NOE )=14.844 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1544.050 E(kin)=789.260 temperature=984.322 | | Etotal =754.790 grad(E)=59.145 E(BOND)=227.016 E(ANGL)=351.170 | | E(IMPR)=93.877 E(VDW )=21.121 E(CDIH)=34.438 E(NOE )=27.168 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1589.932 E(kin)=798.154 temperature=995.414 | | Etotal =791.778 grad(E)=62.617 E(BOND)=240.479 E(ANGL)=402.971 | | E(IMPR)=89.242 E(VDW )=21.568 E(CDIH)=25.148 E(NOE )=12.369 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1565.827 E(kin)=815.195 temperature=1016.667 | | Etotal =750.631 grad(E)=61.335 E(BOND)=237.556 E(ANGL)=351.362 | | E(IMPR)=81.819 E(VDW )=23.320 E(CDIH)=35.117 E(NOE )=21.458 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1593.984 E(kin)=777.071 temperature=969.120 | | Etotal =816.913 grad(E)=62.060 E(BOND)=231.683 E(ANGL)=401.475 | | E(IMPR)=104.929 E(VDW )=23.665 E(CDIH)=39.274 E(NOE )=15.887 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1593.139 E(kin)=775.402 temperature=967.038 | | Etotal =817.737 grad(E)=65.910 E(BOND)=286.331 E(ANGL)=369.060 | | E(IMPR)=86.508 E(VDW )=25.084 E(CDIH)=39.698 E(NOE )=11.056 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1568.969 E(kin)=821.127 temperature=1024.064 | | Etotal =747.842 grad(E)=61.736 E(BOND)=232.636 E(ANGL)=368.713 | | E(IMPR)=62.928 E(VDW )=24.286 E(CDIH)=34.424 E(NOE )=24.855 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1548.095 E(kin)=770.571 temperature=961.013 | | Etotal =777.525 grad(E)=64.204 E(BOND)=235.455 E(ANGL)=379.629 | | E(IMPR)=75.214 E(VDW )=25.395 E(CDIH)=38.816 E(NOE )=23.015 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1597.327 E(kin)=789.376 temperature=984.466 | | Etotal =807.951 grad(E)=61.628 E(BOND)=256.774 E(ANGL)=358.613 | | E(IMPR)=106.246 E(VDW )=25.213 E(CDIH)=38.836 E(NOE )=22.268 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1582.856 E(kin)=794.836 temperature=991.276 | | Etotal =788.020 grad(E)=65.552 E(BOND)=256.742 E(ANGL)=358.563 | | E(IMPR)=88.541 E(VDW )=22.934 E(CDIH)=36.148 E(NOE )=25.092 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1553.128 E(kin)=789.655 temperature=984.814 | | Etotal =763.474 grad(E)=62.047 E(BOND)=248.094 E(ANGL)=382.029 | | E(IMPR)=57.554 E(VDW )=21.806 E(CDIH)=33.232 E(NOE )=20.759 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1564.167 E(kin)=801.362 temperature=999.414 | | Etotal =762.805 grad(E)=63.518 E(BOND)=242.935 E(ANGL)=379.714 | | E(IMPR)=70.761 E(VDW )=23.207 E(CDIH)=33.924 E(NOE )=12.264 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1563.483 E(kin)=795.851 temperature=992.541 | | Etotal =767.632 grad(E)=61.341 E(BOND)=266.880 E(ANGL)=346.999 | | E(IMPR)=73.999 E(VDW )=23.670 E(CDIH)=43.740 E(NOE )=12.345 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1554.148 E(kin)=798.425 temperature=995.751 | | Etotal =755.723 grad(E)=62.008 E(BOND)=229.309 E(ANGL)=359.319 | | E(IMPR)=78.461 E(VDW )=24.318 E(CDIH)=42.307 E(NOE )=22.010 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1589.067 E(kin)=810.495 temperature=1010.804 | | Etotal =778.573 grad(E)=62.009 E(BOND)=257.763 E(ANGL)=363.331 | | E(IMPR)=68.781 E(VDW )=26.656 E(CDIH)=49.603 E(NOE )=12.439 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1596.957 E(kin)=757.806 temperature=945.094 | | Etotal =839.151 grad(E)=64.897 E(BOND)=246.523 E(ANGL)=421.042 | | E(IMPR)=80.802 E(VDW )=25.985 E(CDIH)=47.918 E(NOE )=16.882 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1584.585 E(kin)=814.290 temperature=1015.538 | | Etotal =770.294 grad(E)=61.366 E(BOND)=217.036 E(ANGL)=391.169 | | E(IMPR)=73.454 E(VDW )=25.769 E(CDIH)=48.325 E(NOE )=14.541 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1569.760 E(kin)=818.091 temperature=1020.278 | | Etotal =751.668 grad(E)=59.144 E(BOND)=235.955 E(ANGL)=353.313 | | E(IMPR)=69.546 E(VDW )=23.056 E(CDIH)=50.688 E(NOE )=19.111 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1561.811 E(kin)=770.836 temperature=961.344 | | Etotal =790.974 grad(E)=62.164 E(BOND)=247.158 E(ANGL)=391.897 | | E(IMPR)=81.790 E(VDW )=20.887 E(CDIH)=40.397 E(NOE )=8.845 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1556.320 E(kin)=815.978 temperature=1017.643 | | Etotal =740.341 grad(E)=61.382 E(BOND)=265.073 E(ANGL)=337.947 | | E(IMPR)=70.364 E(VDW )=19.329 E(CDIH)=35.478 E(NOE )=12.150 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1555.966 E(kin)=807.285 temperature=1006.801 | | Etotal =748.681 grad(E)=60.218 E(BOND)=247.876 E(ANGL)=341.326 | | E(IMPR)=82.971 E(VDW )=18.912 E(CDIH)=31.363 E(NOE )=26.232 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1533.270 E(kin)=836.287 temperature=1042.971 | | Etotal =696.983 grad(E)=58.723 E(BOND)=227.158 E(ANGL)=327.366 | | E(IMPR)=74.396 E(VDW )=20.690 E(CDIH)=35.283 E(NOE )=12.092 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1575.461 E(kin)=804.904 temperature=1003.832 | | Etotal =770.557 grad(E)=62.544 E(BOND)=254.304 E(ANGL)=370.317 | | E(IMPR)=59.968 E(VDW )=24.056 E(CDIH)=39.690 E(NOE )=22.222 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1572.752 E(kin)=827.895 temperature=1032.505 | | Etotal =744.857 grad(E)=57.216 E(BOND)=218.096 E(ANGL)=345.205 | | E(IMPR)=101.004 E(VDW )=27.008 E(CDIH)=26.345 E(NOE )=27.199 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1574.843 E(kin)=836.791 temperature=1043.599 | | Etotal =738.052 grad(E)=59.691 E(BOND)=237.689 E(ANGL)=357.222 | | E(IMPR)=77.179 E(VDW )=25.753 E(CDIH)=26.299 E(NOE )=13.910 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1558.750 E(kin)=807.158 temperature=1006.643 | | Etotal =751.592 grad(E)=60.269 E(BOND)=211.496 E(ANGL)=379.306 | | E(IMPR)=91.924 E(VDW )=23.873 E(CDIH)=26.804 E(NOE )=18.188 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1569.620 E(kin)=837.149 temperature=1044.046 | | Etotal =732.471 grad(E)=59.402 E(BOND)=215.721 E(ANGL)=355.626 | | E(IMPR)=98.113 E(VDW )=22.736 E(CDIH)=30.361 E(NOE )=9.915 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1580.806 E(kin)=794.316 temperature=990.626 | | Etotal =786.491 grad(E)=62.327 E(BOND)=225.709 E(ANGL)=397.583 | | E(IMPR)=86.177 E(VDW )=24.073 E(CDIH)=36.392 E(NOE )=16.556 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1596.053 E(kin)=802.475 temperature=1000.802 | | Etotal =793.579 grad(E)=63.271 E(BOND)=253.516 E(ANGL)=381.526 | | E(IMPR)=70.593 E(VDW )=23.902 E(CDIH)=41.742 E(NOE )=22.300 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1602.277 E(kin)=831.624 temperature=1037.155 | | Etotal =770.653 grad(E)=61.571 E(BOND)=238.644 E(ANGL)=389.064 | | E(IMPR)=60.628 E(VDW )=24.277 E(CDIH)=44.372 E(NOE )=13.667 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1595.277 E(kin)=814.096 temperature=1015.295 | | Etotal =781.181 grad(E)=61.533 E(BOND)=256.645 E(ANGL)=368.203 | | E(IMPR)=87.540 E(VDW )=20.575 E(CDIH)=38.602 E(NOE )=9.616 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1567.038 E(kin)=819.775 temperature=1022.378 | | Etotal =747.263 grad(E)=61.255 E(BOND)=226.881 E(ANGL)=388.940 | | E(IMPR)=71.507 E(VDW )=18.218 E(CDIH)=30.253 E(NOE )=11.464 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1564.017 E(kin)=773.958 temperature=965.238 | | Etotal =790.059 grad(E)=63.756 E(BOND)=268.211 E(ANGL)=371.067 | | E(IMPR)=78.289 E(VDW )=17.684 E(CDIH)=41.227 E(NOE )=13.581 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1545.529 E(kin)=796.824 temperature=993.755 | | Etotal =748.704 grad(E)=60.340 E(BOND)=230.849 E(ANGL)=372.249 | | E(IMPR)=75.323 E(VDW )=17.993 E(CDIH)=35.481 E(NOE )=16.808 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1548.342 E(kin)=755.947 temperature=942.775 | | Etotal =792.395 grad(E)=61.263 E(BOND)=228.836 E(ANGL)=399.954 | | E(IMPR)=95.299 E(VDW )=18.930 E(CDIH)=32.416 E(NOE )=16.960 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1591.491 E(kin)=779.052 temperature=971.591 | | Etotal =812.439 grad(E)=63.124 E(BOND)=248.153 E(ANGL)=385.635 | | E(IMPR)=93.516 E(VDW )=20.118 E(CDIH)=47.874 E(NOE )=17.143 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1562.892 E(kin)=827.755 temperature=1032.330 | | Etotal =735.137 grad(E)=57.891 E(BOND)=232.573 E(ANGL)=330.303 | | E(IMPR)=100.123 E(VDW )=19.416 E(CDIH)=43.127 E(NOE )=9.596 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1572.250 E(kin)=820.470 temperature=1023.244 | | Etotal =751.780 grad(E)=59.764 E(BOND)=234.224 E(ANGL)=361.754 | | E(IMPR)=83.957 E(VDW )=19.192 E(CDIH)=37.253 E(NOE )=15.399 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1606.662 E(kin)=781.619 temperature=974.791 | | Etotal =825.043 grad(E)=62.926 E(BOND)=283.707 E(ANGL)=368.818 | | E(IMPR)=80.255 E(VDW )=18.020 E(CDIH)=51.326 E(NOE )=22.917 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1586.273 E(kin)=827.433 temperature=1031.928 | | Etotal =758.841 grad(E)=60.232 E(BOND)=217.786 E(ANGL)=376.075 | | E(IMPR)=87.619 E(VDW )=17.641 E(CDIH)=35.778 E(NOE )=23.942 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1616.742 E(kin)=806.823 temperature=1006.225 | | Etotal =809.919 grad(E)=60.751 E(BOND)=246.562 E(ANGL)=382.684 | | E(IMPR)=90.537 E(VDW )=16.227 E(CDIH)=38.056 E(NOE )=35.853 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1578.628 E(kin)=783.166 temperature=976.721 | | Etotal =795.462 grad(E)=62.282 E(BOND)=236.650 E(ANGL)=417.556 | | E(IMPR)=70.270 E(VDW )=16.548 E(CDIH)=38.350 E(NOE )=16.087 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1578.982 E(kin)=788.777 temperature=983.719 | | Etotal =790.205 grad(E)=64.152 E(BOND)=277.747 E(ANGL)=365.410 | | E(IMPR)=81.580 E(VDW )=17.063 E(CDIH)=33.581 E(NOE )=14.824 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1578.496 E(kin)=825.104 temperature=1029.024 | | Etotal =753.392 grad(E)=60.398 E(BOND)=223.837 E(ANGL)=373.543 | | E(IMPR)=62.400 E(VDW )=15.807 E(CDIH)=49.987 E(NOE )=27.819 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1581.632 E(kin)=789.214 temperature=984.264 | | Etotal =792.418 grad(E)=65.869 E(BOND)=273.461 E(ANGL)=372.256 | | E(IMPR)=73.178 E(VDW )=16.323 E(CDIH)=41.669 E(NOE )=15.531 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1559.493 E(kin)=792.259 temperature=988.062 | | Etotal =767.234 grad(E)=60.805 E(BOND)=236.817 E(ANGL)=377.494 | | E(IMPR)=76.579 E(VDW )=16.817 E(CDIH)=39.567 E(NOE )=19.960 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1567.587 E(kin)=772.703 temperature=963.672 | | Etotal =794.884 grad(E)=63.024 E(BOND)=261.265 E(ANGL)=374.590 | | E(IMPR)=81.120 E(VDW )=17.600 E(CDIH)=40.949 E(NOE )=19.360 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1554.210 E(kin)=792.032 temperature=987.778 | | Etotal =762.178 grad(E)=63.440 E(BOND)=257.627 E(ANGL)=366.155 | | E(IMPR)=69.099 E(VDW )=18.640 E(CDIH)=31.109 E(NOE )=19.549 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1587.882 E(kin)=752.380 temperature=938.327 | | Etotal =835.502 grad(E)=68.422 E(BOND)=305.205 E(ANGL)=365.251 | | E(IMPR)=93.742 E(VDW )=18.621 E(CDIH)=26.503 E(NOE )=26.179 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1612.172 E(kin)=805.311 temperature=1004.339 | | Etotal =806.861 grad(E)=63.783 E(BOND)=287.673 E(ANGL)=377.574 | | E(IMPR)=76.219 E(VDW )=22.152 E(CDIH)=26.613 E(NOE )=16.630 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1576.589 E(kin)=779.328 temperature=971.934 | | Etotal =797.261 grad(E)=64.804 E(BOND)=249.591 E(ANGL)=381.605 | | E(IMPR)=93.060 E(VDW )=25.429 E(CDIH)=29.248 E(NOE )=18.329 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1606.870 E(kin)=807.710 temperature=1007.332 | | Etotal =799.160 grad(E)=65.728 E(BOND)=249.347 E(ANGL)=380.535 | | E(IMPR)=79.726 E(VDW )=25.278 E(CDIH)=32.153 E(NOE )=32.121 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1591.968 E(kin)=836.604 temperature=1043.366 | | Etotal =755.364 grad(E)=64.053 E(BOND)=275.820 E(ANGL)=319.846 | | E(IMPR)=73.530 E(VDW )=25.620 E(CDIH)=30.611 E(NOE )=29.938 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1590.312 E(kin)=808.748 temperature=1008.625 | | Etotal =781.565 grad(E)=65.077 E(BOND)=262.370 E(ANGL)=367.677 | | E(IMPR)=85.583 E(VDW )=25.528 E(CDIH)=29.451 E(NOE )=10.956 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1593.940 E(kin)=775.241 temperature=966.838 | | Etotal =818.699 grad(E)=64.929 E(BOND)=228.723 E(ANGL)=425.362 | | E(IMPR)=82.899 E(VDW )=22.843 E(CDIH)=45.604 E(NOE )=13.267 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1586.409 E(kin)=760.759 temperature=948.777 | | Etotal =825.649 grad(E)=66.102 E(BOND)=270.934 E(ANGL)=413.978 | | E(IMPR)=69.956 E(VDW )=20.213 E(CDIH)=31.567 E(NOE )=19.002 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1598.250 E(kin)=814.386 temperature=1015.657 | | Etotal =783.865 grad(E)=63.217 E(BOND)=252.132 E(ANGL)=385.094 | | E(IMPR)=82.126 E(VDW )=20.008 E(CDIH)=29.388 E(NOE )=15.118 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1593.624 E(kin)=818.077 temperature=1020.260 | | Etotal =775.547 grad(E)=65.642 E(BOND)=281.680 E(ANGL)=340.157 | | E(IMPR)=74.706 E(VDW )=20.485 E(CDIH)=33.266 E(NOE )=25.253 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1623.067 E(kin)=814.980 temperature=1016.398 | | Etotal =808.087 grad(E)=66.583 E(BOND)=262.684 E(ANGL)=368.866 | | E(IMPR)=79.944 E(VDW )=23.516 E(CDIH)=41.413 E(NOE )=31.664 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1573.568 E(kin)=783.320 temperature=976.913 | | Etotal =790.248 grad(E)=65.442 E(BOND)=243.078 E(ANGL)=397.387 | | E(IMPR)=83.035 E(VDW )=22.186 E(CDIH)=36.580 E(NOE )=7.982 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1597.832 E(kin)=815.182 temperature=1016.650 | | Etotal =782.650 grad(E)=65.101 E(BOND)=240.621 E(ANGL)=379.372 | | E(IMPR)=85.462 E(VDW )=21.591 E(CDIH)=38.562 E(NOE )=17.042 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1614.828 E(kin)=788.518 temperature=983.396 | | Etotal =826.310 grad(E)=66.485 E(BOND)=235.407 E(ANGL)=386.304 | | E(IMPR)=101.751 E(VDW )=20.782 E(CDIH)=48.027 E(NOE )=34.039 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1645.730 E(kin)=782.745 temperature=976.196 | | Etotal =862.986 grad(E)=66.031 E(BOND)=266.663 E(ANGL)=411.042 | | E(IMPR)=83.248 E(VDW )=20.449 E(CDIH)=59.730 E(NOE )=21.853 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1633.958 E(kin)=769.464 temperature=959.632 | | Etotal =864.494 grad(E)=70.335 E(BOND)=299.830 E(ANGL)=401.216 | | E(IMPR)=65.471 E(VDW )=20.558 E(CDIH)=57.636 E(NOE )=19.784 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1615.197 E(kin)=842.967 temperature=1051.302 | | Etotal =772.230 grad(E)=66.958 E(BOND)=263.629 E(ANGL)=355.054 | | E(IMPR)=60.907 E(VDW )=20.728 E(CDIH)=57.621 E(NOE )=14.292 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1618.438 E(kin)=762.529 temperature=950.984 | | Etotal =855.910 grad(E)=70.328 E(BOND)=312.924 E(ANGL)=381.269 | | E(IMPR)=79.204 E(VDW )=17.944 E(CDIH)=46.911 E(NOE )=17.658 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1614.683 E(kin)=814.423 temperature=1015.703 | | Etotal =800.261 grad(E)=66.519 E(BOND)=307.022 E(ANGL)=337.819 | | E(IMPR)=71.313 E(VDW )=19.924 E(CDIH)=43.437 E(NOE )=20.745 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1603.586 E(kin)=777.693 temperature=969.896 | | Etotal =825.893 grad(E)=65.235 E(BOND)=257.996 E(ANGL)=386.392 | | E(IMPR)=105.113 E(VDW )=23.237 E(CDIH)=38.202 E(NOE )=14.954 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1629.940 E(kin)=820.313 temperature=1023.050 | | Etotal =809.627 grad(E)=68.577 E(BOND)=265.239 E(ANGL)=385.372 | | E(IMPR)=75.759 E(VDW )=21.972 E(CDIH)=48.694 E(NOE )=12.590 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1625.002 E(kin)=803.823 temperature=1002.484 | | Etotal =821.179 grad(E)=67.126 E(BOND)=296.184 E(ANGL)=361.607 | | E(IMPR)=80.155 E(VDW )=22.059 E(CDIH)=38.969 E(NOE )=22.204 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1595.567 E(kin)=814.216 temperature=1015.445 | | Etotal =781.351 grad(E)=64.656 E(BOND)=251.339 E(ANGL)=379.364 | | E(IMPR)=75.002 E(VDW )=22.615 E(CDIH)=33.338 E(NOE )=19.693 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1622.598 E(kin)=784.599 temperature=978.509 | | Etotal =837.998 grad(E)=69.717 E(BOND)=310.751 E(ANGL)=375.075 | | E(IMPR)=75.700 E(VDW )=21.147 E(CDIH)=38.466 E(NOE )=16.859 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1604.875 E(kin)=751.744 temperature=937.533 | | Etotal =853.132 grad(E)=69.226 E(BOND)=308.706 E(ANGL)=398.415 | | E(IMPR)=76.856 E(VDW )=19.708 E(CDIH)=37.488 E(NOE )=11.960 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1612.572 E(kin)=766.761 temperature=956.262 | | Etotal =845.811 grad(E)=69.136 E(BOND)=304.423 E(ANGL)=402.917 | | E(IMPR)=65.822 E(VDW )=20.188 E(CDIH)=37.068 E(NOE )=15.394 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1608.191 E(kin)=856.857 temperature=1068.625 | | Etotal =751.334 grad(E)=66.056 E(BOND)=259.456 E(ANGL)=351.304 | | E(IMPR)=72.057 E(VDW )=20.458 E(CDIH)=34.777 E(NOE )=13.282 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1586.541 E(kin)=761.691 temperature=949.939 | | Etotal =824.850 grad(E)=68.461 E(BOND)=306.471 E(ANGL)=378.694 | | E(IMPR)=58.303 E(VDW )=21.661 E(CDIH)=34.288 E(NOE )=25.433 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1627.350 E(kin)=812.613 temperature=1013.445 | | Etotal =814.738 grad(E)=68.032 E(BOND)=284.858 E(ANGL)=354.345 | | E(IMPR)=80.415 E(VDW )=20.555 E(CDIH)=45.440 E(NOE )=29.125 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1618.316 E(kin)=824.170 temperature=1027.859 | | Etotal =794.146 grad(E)=66.179 E(BOND)=276.540 E(ANGL)=371.821 | | E(IMPR)=70.971 E(VDW )=19.907 E(CDIH)=42.296 E(NOE )=12.610 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1608.311 E(kin)=814.819 temperature=1016.197 | | Etotal =793.492 grad(E)=67.370 E(BOND)=283.849 E(ANGL)=359.999 | | E(IMPR)=78.584 E(VDW )=19.476 E(CDIH)=37.291 E(NOE )=14.293 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1580.484 E(kin)=777.940 temperature=970.204 | | Etotal =802.543 grad(E)=67.886 E(BOND)=268.905 E(ANGL)=380.362 | | E(IMPR)=83.274 E(VDW )=17.718 E(CDIH)=34.547 E(NOE )=17.737 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1567.203 E(kin)=800.727 temperature=998.622 | | Etotal =766.476 grad(E)=65.142 E(BOND)=249.962 E(ANGL)=364.884 | | E(IMPR)=79.993 E(VDW )=17.076 E(CDIH)=31.176 E(NOE )=23.385 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1571.674 E(kin)=789.615 temperature=984.764 | | Etotal =782.059 grad(E)=66.150 E(BOND)=256.238 E(ANGL)=376.581 | | E(IMPR)=84.622 E(VDW )=17.417 E(CDIH)=31.590 E(NOE )=15.611 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1596.620 E(kin)=782.907 temperature=976.398 | | Etotal =813.714 grad(E)=63.733 E(BOND)=263.240 E(ANGL)=418.710 | | E(IMPR)=64.421 E(VDW )=16.807 E(CDIH)=29.701 E(NOE )=20.834 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1588.472 E(kin)=779.765 temperature=972.480 | | Etotal =808.707 grad(E)=67.459 E(BOND)=265.877 E(ANGL)=388.459 | | E(IMPR)=78.786 E(VDW )=16.025 E(CDIH)=31.092 E(NOE )=28.468 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1586.789 E(kin)=866.567 temperature=1080.734 | | Etotal =720.222 grad(E)=62.331 E(BOND)=255.479 E(ANGL)=336.858 | | E(IMPR)=57.503 E(VDW )=14.666 E(CDIH)=32.677 E(NOE )=23.039 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1570.712 E(kin)=784.366 temperature=978.218 | | Etotal =786.345 grad(E)=64.778 E(BOND)=261.113 E(ANGL)=360.294 | | E(IMPR)=87.377 E(VDW )=13.895 E(CDIH)=28.623 E(NOE )=35.044 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1570.321 E(kin)=822.964 temperature=1026.356 | | Etotal =747.357 grad(E)=65.220 E(BOND)=262.625 E(ANGL)=332.378 | | E(IMPR)=81.003 E(VDW )=12.850 E(CDIH)=33.934 E(NOE )=24.567 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1561.477 E(kin)=787.265 temperature=981.833 | | Etotal =774.212 grad(E)=66.467 E(BOND)=274.209 E(ANGL)=361.587 | | E(IMPR)=69.068 E(VDW )=13.762 E(CDIH)=29.521 E(NOE )=26.064 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1566.735 E(kin)=779.074 temperature=971.618 | | Etotal =787.661 grad(E)=67.236 E(BOND)=287.486 E(ANGL)=351.429 | | E(IMPR)=83.818 E(VDW )=14.759 E(CDIH)=28.126 E(NOE )=22.043 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1580.574 E(kin)=811.551 temperature=1012.122 | | Etotal =769.023 grad(E)=67.720 E(BOND)=251.960 E(ANGL)=381.028 | | E(IMPR)=79.494 E(VDW )=14.822 E(CDIH)=19.410 E(NOE )=22.309 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1560.781 E(kin)=789.554 temperature=984.688 | | Etotal =771.227 grad(E)=66.388 E(BOND)=277.876 E(ANGL)=357.411 | | E(IMPR)=81.570 E(VDW )=16.095 E(CDIH)=21.203 E(NOE )=17.072 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1591.081 E(kin)=784.999 temperature=979.007 | | Etotal =806.082 grad(E)=68.153 E(BOND)=298.385 E(ANGL)=364.411 | | E(IMPR)=88.950 E(VDW )=14.574 E(CDIH)=26.859 E(NOE )=12.902 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1561.170 E(kin)=841.004 temperature=1048.854 | | Etotal =720.166 grad(E)=63.051 E(BOND)=253.019 E(ANGL)=342.096 | | E(IMPR)=72.643 E(VDW )=16.165 E(CDIH)=21.791 E(NOE )=14.453 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1577.710 E(kin)=811.169 temperature=1011.645 | | Etotal =766.541 grad(E)=64.647 E(BOND)=258.477 E(ANGL)=344.054 | | E(IMPR)=96.970 E(VDW )=16.335 E(CDIH)=35.646 E(NOE )=15.059 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1568.578 E(kin)=844.004 temperature=1052.595 | | Etotal =724.575 grad(E)=62.316 E(BOND)=232.648 E(ANGL)=317.018 | | E(IMPR)=102.957 E(VDW )=15.834 E(CDIH)=33.083 E(NOE )=23.035 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1593.517 E(kin)=748.593 temperature=933.604 | | Etotal =844.924 grad(E)=65.231 E(BOND)=272.698 E(ANGL)=414.370 | | E(IMPR)=88.527 E(VDW )=16.252 E(CDIH)=32.779 E(NOE )=20.298 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1559.391 E(kin)=813.012 temperature=1013.943 | | Etotal =746.379 grad(E)=65.139 E(BOND)=283.490 E(ANGL)=315.697 | | E(IMPR)=87.735 E(VDW )=15.632 E(CDIH)=32.069 E(NOE )=11.757 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1564.163 E(kin)=780.499 temperature=973.395 | | Etotal =783.663 grad(E)=64.213 E(BOND)=277.613 E(ANGL)=356.072 | | E(IMPR)=92.011 E(VDW )=15.836 E(CDIH)=33.646 E(NOE )=8.486 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1590.781 E(kin)=823.226 temperature=1026.681 | | Etotal =767.555 grad(E)=63.624 E(BOND)=256.463 E(ANGL)=356.392 | | E(IMPR)=84.807 E(VDW )=15.715 E(CDIH)=37.285 E(NOE )=16.893 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1578.322 E(kin)=792.071 temperature=987.827 | | Etotal =786.251 grad(E)=66.246 E(BOND)=284.677 E(ANGL)=375.298 | | E(IMPR)=59.184 E(VDW )=17.130 E(CDIH)=39.128 E(NOE )=10.834 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1578.387 E(kin)=804.403 temperature=1003.207 | | Etotal =773.984 grad(E)=67.046 E(BOND)=283.448 E(ANGL)=344.899 | | E(IMPR)=74.799 E(VDW )=18.026 E(CDIH)=35.468 E(NOE )=17.344 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1606.323 E(kin)=803.438 temperature=1002.004 | | Etotal =802.884 grad(E)=65.394 E(BOND)=258.344 E(ANGL)=389.397 | | E(IMPR)=68.614 E(VDW )=19.237 E(CDIH)=38.193 E(NOE )=29.099 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1608.225 E(kin)=847.307 temperature=1056.714 | | Etotal =760.918 grad(E)=64.248 E(BOND)=272.126 E(ANGL)=324.491 | | E(IMPR)=86.416 E(VDW )=17.386 E(CDIH)=36.159 E(NOE )=24.339 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1576.523 E(kin)=782.429 temperature=975.803 | | Etotal =794.094 grad(E)=65.768 E(BOND)=271.040 E(ANGL)=380.041 | | E(IMPR)=66.320 E(VDW )=16.426 E(CDIH)=31.704 E(NOE )=28.563 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1597.890 E(kin)=778.223 temperature=970.557 | | Etotal =819.667 grad(E)=67.634 E(BOND)=268.438 E(ANGL)=391.930 | | E(IMPR)=103.356 E(VDW )=16.772 E(CDIH)=27.146 E(NOE )=12.024 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1583.181 E(kin)=800.789 temperature=998.699 | | Etotal =782.393 grad(E)=66.698 E(BOND)=237.567 E(ANGL)=380.290 | | E(IMPR)=91.661 E(VDW )=17.274 E(CDIH)=34.933 E(NOE )=20.667 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1584.053 E(kin)=792.239 temperature=988.037 | | Etotal =791.814 grad(E)=64.771 E(BOND)=264.474 E(ANGL)=370.913 | | E(IMPR)=81.747 E(VDW )=18.778 E(CDIH)=37.274 E(NOE )=18.628 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1608.487 E(kin)=791.980 temperature=987.714 | | Etotal =816.507 grad(E)=66.638 E(BOND)=318.944 E(ANGL)=335.099 | | E(IMPR)=80.475 E(VDW )=20.119 E(CDIH)=36.746 E(NOE )=25.124 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1598.074 E(kin)=799.596 temperature=997.211 | | Etotal =798.478 grad(E)=65.879 E(BOND)=277.071 E(ANGL)=338.901 | | E(IMPR)=111.348 E(VDW )=20.501 E(CDIH)=35.372 E(NOE )=15.285 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1572.767 E(kin)=797.409 temperature=994.484 | | Etotal =775.358 grad(E)=67.067 E(BOND)=249.061 E(ANGL)=398.197 | | E(IMPR)=60.782 E(VDW )=20.186 E(CDIH)=35.534 E(NOE )=11.599 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1596.630 E(kin)=771.168 temperature=961.758 | | Etotal =825.462 grad(E)=65.303 E(BOND)=235.891 E(ANGL)=415.737 | | E(IMPR)=103.092 E(VDW )=20.794 E(CDIH)=30.288 E(NOE )=19.661 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1619.459 E(kin)=833.545 temperature=1039.551 | | Etotal =785.914 grad(E)=64.908 E(BOND)=252.795 E(ANGL)=364.864 | | E(IMPR)=92.349 E(VDW )=19.228 E(CDIH)=26.750 E(NOE )=29.927 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1611.607 E(kin)=772.462 temperature=963.372 | | Etotal =839.145 grad(E)=66.108 E(BOND)=265.920 E(ANGL)=381.230 | | E(IMPR)=104.138 E(VDW )=19.199 E(CDIH)=37.795 E(NOE )=30.863 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1610.923 E(kin)=834.118 temperature=1040.266 | | Etotal =776.805 grad(E)=63.635 E(BOND)=254.014 E(ANGL)=349.677 | | E(IMPR)=94.560 E(VDW )=19.149 E(CDIH)=32.953 E(NOE )=26.452 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1580.143 E(kin)=775.902 temperature=967.662 | | Etotal =804.241 grad(E)=68.336 E(BOND)=274.177 E(ANGL)=377.853 | | E(IMPR)=84.972 E(VDW )=16.952 E(CDIH)=28.454 E(NOE )=21.832 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1553.352 E(kin)=832.715 temperature=1038.516 | | Etotal =720.637 grad(E)=61.990 E(BOND)=264.155 E(ANGL)=314.209 | | E(IMPR)=80.264 E(VDW )=16.176 E(CDIH)=36.235 E(NOE )=9.597 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1573.999 E(kin)=820.418 temperature=1023.179 | | Etotal =753.582 grad(E)=63.347 E(BOND)=251.656 E(ANGL)=362.521 | | E(IMPR)=75.615 E(VDW )=14.386 E(CDIH)=34.965 E(NOE )=14.438 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1564.901 E(kin)=833.323 temperature=1039.275 | | Etotal =731.578 grad(E)=63.164 E(BOND)=230.613 E(ANGL)=347.081 | | E(IMPR)=92.692 E(VDW )=13.941 E(CDIH)=33.913 E(NOE )=13.338 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1606.957 E(kin)=833.489 temperature=1039.481 | | Etotal =773.468 grad(E)=66.437 E(BOND)=286.031 E(ANGL)=328.114 | | E(IMPR)=73.240 E(VDW )=14.487 E(CDIH)=39.368 E(NOE )=32.229 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1602.431 E(kin)=788.166 temperature=982.957 | | Etotal =814.265 grad(E)=67.964 E(BOND)=273.729 E(ANGL)=393.907 | | E(IMPR)=77.230 E(VDW )=14.845 E(CDIH)=39.986 E(NOE )=14.566 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1581.911 E(kin)=788.219 temperature=983.023 | | Etotal =793.693 grad(E)=69.358 E(BOND)=312.075 E(ANGL)=350.208 | | E(IMPR)=69.756 E(VDW )=15.931 E(CDIH)=34.654 E(NOE )=11.069 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1599.708 E(kin)=792.929 temperature=988.898 | | Etotal =806.778 grad(E)=65.018 E(BOND)=265.462 E(ANGL)=386.334 | | E(IMPR)=81.539 E(VDW )=17.173 E(CDIH)=38.063 E(NOE )=18.208 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1606.880 E(kin)=785.771 temperature=979.970 | | Etotal =821.109 grad(E)=66.533 E(BOND)=273.988 E(ANGL)=380.820 | | E(IMPR)=93.144 E(VDW )=19.960 E(CDIH)=28.794 E(NOE )=24.404 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1606.064 E(kin)=755.679 temperature=942.441 | | Etotal =850.385 grad(E)=66.882 E(BOND)=278.947 E(ANGL)=398.923 | | E(IMPR)=96.237 E(VDW )=20.967 E(CDIH)=36.621 E(NOE )=18.690 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1623.764 E(kin)=819.124 temperature=1021.567 | | Etotal =804.639 grad(E)=66.751 E(BOND)=266.347 E(ANGL)=381.603 | | E(IMPR)=87.135 E(VDW )=20.988 E(CDIH)=31.066 E(NOE )=17.501 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1591.453 E(kin)=813.751 temperature=1014.865 | | Etotal =777.702 grad(E)=64.048 E(BOND)=251.080 E(ANGL)=367.407 | | E(IMPR)=87.398 E(VDW )=19.715 E(CDIH)=36.693 E(NOE )=15.409 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1601.442 E(kin)=823.311 temperature=1026.788 | | Etotal =778.131 grad(E)=67.137 E(BOND)=273.042 E(ANGL)=352.732 | | E(IMPR)=84.256 E(VDW )=20.526 E(CDIH)=33.383 E(NOE )=14.193 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1583.547 E(kin)=808.999 temperature=1008.938 | | Etotal =774.548 grad(E)=65.137 E(BOND)=270.593 E(ANGL)=340.894 | | E(IMPR)=101.270 E(VDW )=20.314 E(CDIH)=30.503 E(NOE )=10.974 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1587.096 E(kin)=806.438 temperature=1005.745 | | Etotal =780.658 grad(E)=66.309 E(BOND)=267.639 E(ANGL)=355.131 | | E(IMPR)=87.600 E(VDW )=19.750 E(CDIH)=33.274 E(NOE )=17.263 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1583.904 E(kin)=783.258 temperature=976.836 | | Etotal =800.646 grad(E)=67.939 E(BOND)=290.487 E(ANGL)=353.515 | | E(IMPR)=79.414 E(VDW )=19.921 E(CDIH)=32.588 E(NOE )=24.721 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1597.538 E(kin)=806.081 temperature=1005.299 | | Etotal =791.458 grad(E)=64.089 E(BOND)=259.827 E(ANGL)=339.519 | | E(IMPR)=109.071 E(VDW )=21.989 E(CDIH)=34.971 E(NOE )=26.081 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1583.597 E(kin)=800.680 temperature=998.564 | | Etotal =782.917 grad(E)=64.514 E(BOND)=259.956 E(ANGL)=358.219 | | E(IMPR)=95.752 E(VDW )=19.906 E(CDIH)=33.335 E(NOE )=15.749 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1592.726 E(kin)=790.135 temperature=985.412 | | Etotal =802.591 grad(E)=66.248 E(BOND)=242.174 E(ANGL)=379.154 | | E(IMPR)=111.872 E(VDW )=18.441 E(CDIH)=25.041 E(NOE )=25.909 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1585.399 E(kin)=799.803 temperature=997.470 | | Etotal =785.596 grad(E)=66.779 E(BOND)=273.507 E(ANGL)=381.429 | | E(IMPR)=63.368 E(VDW )=20.384 E(CDIH)=24.539 E(NOE )=22.369 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1593.165 E(kin)=791.690 temperature=987.352 | | Etotal =801.475 grad(E)=67.317 E(BOND)=266.502 E(ANGL)=381.096 | | E(IMPR)=84.005 E(VDW )=19.708 E(CDIH)=25.086 E(NOE )=25.078 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1603.821 E(kin)=808.032 temperature=1007.733 | | Etotal =795.789 grad(E)=65.109 E(BOND)=268.415 E(ANGL)=352.724 | | E(IMPR)=87.785 E(VDW )=20.821 E(CDIH)=28.196 E(NOE )=37.848 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1611.265 E(kin)=762.860 temperature=951.397 | | Etotal =848.405 grad(E)=67.379 E(BOND)=274.863 E(ANGL)=418.245 | | E(IMPR)=95.296 E(VDW )=20.932 E(CDIH)=26.412 E(NOE )=12.657 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1608.425 E(kin)=779.833 temperature=972.564 | | Etotal =828.593 grad(E)=66.994 E(BOND)=272.108 E(ANGL)=387.258 | | E(IMPR)=100.360 E(VDW )=20.642 E(CDIH)=18.751 E(NOE )=29.474 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1611.882 E(kin)=792.966 temperature=988.944 | | Etotal =818.915 grad(E)=69.221 E(BOND)=291.756 E(ANGL)=372.782 | | E(IMPR)=82.689 E(VDW )=20.394 E(CDIH)=23.911 E(NOE )=27.384 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1602.643 E(kin)=797.724 temperature=994.877 | | Etotal =804.920 grad(E)=67.873 E(BOND)=286.936 E(ANGL)=366.288 | | E(IMPR)=77.581 E(VDW )=18.862 E(CDIH)=27.863 E(NOE )=27.389 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1602.983 E(kin)=777.631 temperature=969.818 | | Etotal =825.352 grad(E)=66.967 E(BOND)=261.627 E(ANGL)=398.792 | | E(IMPR)=96.492 E(VDW )=18.072 E(CDIH)=28.172 E(NOE )=22.198 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1593.851 E(kin)=826.688 temperature=1030.999 | | Etotal =767.163 grad(E)=65.365 E(BOND)=240.323 E(ANGL)=372.072 | | E(IMPR)=80.435 E(VDW )=18.355 E(CDIH)=27.130 E(NOE )=28.849 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1585.750 E(kin)=758.379 temperature=945.809 | | Etotal =827.370 grad(E)=69.067 E(BOND)=277.038 E(ANGL)=381.379 | | E(IMPR)=101.111 E(VDW )=17.576 E(CDIH)=26.435 E(NOE )=23.832 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1619.940 E(kin)=827.871 temperature=1032.475 | | Etotal =792.068 grad(E)=61.714 E(BOND)=256.720 E(ANGL)=366.715 | | E(IMPR)=104.677 E(VDW )=18.339 E(CDIH)=28.342 E(NOE )=17.275 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1594.629 E(kin)=799.839 temperature=997.515 | | Etotal =794.790 grad(E)=66.920 E(BOND)=253.448 E(ANGL)=377.161 | | E(IMPR)=101.154 E(VDW )=17.968 E(CDIH)=32.133 E(NOE )=12.927 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1592.111 E(kin)=828.725 temperature=1033.541 | | Etotal =763.385 grad(E)=63.956 E(BOND)=258.072 E(ANGL)=360.950 | | E(IMPR)=78.917 E(VDW )=18.430 E(CDIH)=32.433 E(NOE )=14.585 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1606.377 E(kin)=792.066 temperature=987.821 | | Etotal =814.311 grad(E)=65.022 E(BOND)=241.930 E(ANGL)=426.310 | | E(IMPR)=74.030 E(VDW )=18.462 E(CDIH)=37.416 E(NOE )=16.162 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1614.262 E(kin)=833.970 temperature=1040.081 | | Etotal =780.292 grad(E)=63.029 E(BOND)=261.834 E(ANGL)=373.018 | | E(IMPR)=73.191 E(VDW )=18.159 E(CDIH)=36.675 E(NOE )=17.415 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1599.861 E(kin)=787.654 temperature=982.318 | | Etotal =812.207 grad(E)=66.325 E(BOND)=288.685 E(ANGL)=390.238 | | E(IMPR)=60.134 E(VDW )=17.929 E(CDIH)=42.821 E(NOE )=12.400 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1605.569 E(kin)=798.589 temperature=995.956 | | Etotal =806.980 grad(E)=66.379 E(BOND)=292.129 E(ANGL)=346.990 | | E(IMPR)=89.953 E(VDW )=17.035 E(CDIH)=42.655 E(NOE )=18.218 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1609.121 E(kin)=848.149 temperature=1057.764 | | Etotal =760.972 grad(E)=61.123 E(BOND)=264.242 E(ANGL)=334.751 | | E(IMPR)=83.062 E(VDW )=16.808 E(CDIH)=45.945 E(NOE )=16.164 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1599.318 E(kin)=811.485 temperature=1012.039 | | Etotal =787.833 grad(E)=66.443 E(BOND)=264.321 E(ANGL)=374.029 | | E(IMPR)=62.936 E(VDW )=16.959 E(CDIH)=48.715 E(NOE )=20.873 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1615.610 E(kin)=816.382 temperature=1018.147 | | Etotal =799.228 grad(E)=63.716 E(BOND)=261.312 E(ANGL)=384.617 | | E(IMPR)=69.596 E(VDW )=17.778 E(CDIH)=51.421 E(NOE )=14.504 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1617.335 E(kin)=787.297 temperature=981.873 | | Etotal =830.038 grad(E)=66.604 E(BOND)=261.260 E(ANGL)=416.591 | | E(IMPR)=71.006 E(VDW )=19.405 E(CDIH)=46.502 E(NOE )=15.274 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1606.138 E(kin)=854.772 temperature=1066.024 | | Etotal =751.367 grad(E)=62.001 E(BOND)=232.539 E(ANGL)=383.628 | | E(IMPR)=60.805 E(VDW )=19.206 E(CDIH)=39.006 E(NOE )=16.183 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1604.322 E(kin)=785.734 temperature=979.923 | | Etotal =818.589 grad(E)=66.541 E(BOND)=251.673 E(ANGL)=409.966 | | E(IMPR)=75.938 E(VDW )=19.416 E(CDIH)=41.838 E(NOE )=19.758 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1615.263 E(kin)=738.059 temperature=920.467 | | Etotal =877.203 grad(E)=68.237 E(BOND)=291.203 E(ANGL)=416.641 | | E(IMPR)=96.000 E(VDW )=19.658 E(CDIH)=34.340 E(NOE )=19.362 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1614.875 E(kin)=807.515 temperature=1007.088 | | Etotal =807.360 grad(E)=67.170 E(BOND)=284.079 E(ANGL)=386.289 | | E(IMPR)=67.022 E(VDW )=21.254 E(CDIH)=33.848 E(NOE )=14.868 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1615.011 E(kin)=840.896 temperature=1048.719 | | Etotal =774.115 grad(E)=63.821 E(BOND)=251.316 E(ANGL)=360.906 | | E(IMPR)=78.002 E(VDW )=21.865 E(CDIH)=43.140 E(NOE )=18.886 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1631.593 E(kin)=796.282 temperature=993.079 | | Etotal =835.311 grad(E)=66.631 E(BOND)=268.187 E(ANGL)=415.784 | | E(IMPR)=63.919 E(VDW )=21.153 E(CDIH)=47.008 E(NOE )=19.259 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1642.510 E(kin)=824.641 temperature=1028.446 | | Etotal =817.869 grad(E)=70.244 E(BOND)=292.342 E(ANGL)=372.664 | | E(IMPR)=72.481 E(VDW )=23.042 E(CDIH)=38.884 E(NOE )=18.456 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1621.073 E(kin)=778.038 temperature=970.326 | | Etotal =843.035 grad(E)=68.875 E(BOND)=291.229 E(ANGL)=381.231 | | E(IMPR)=94.364 E(VDW )=23.081 E(CDIH)=35.200 E(NOE )=17.930 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1606.808 E(kin)=792.085 temperature=987.845 | | Etotal =814.723 grad(E)=66.362 E(BOND)=280.173 E(ANGL)=367.391 | | E(IMPR)=94.154 E(VDW )=21.039 E(CDIH)=33.804 E(NOE )=18.163 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1591.907 E(kin)=816.727 temperature=1018.576 | | Etotal =775.180 grad(E)=64.859 E(BOND)=252.452 E(ANGL)=352.011 | | E(IMPR)=94.867 E(VDW )=19.551 E(CDIH)=33.032 E(NOE )=23.268 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1620.392 E(kin)=723.261 temperature=902.011 | | Etotal =897.131 grad(E)=72.032 E(BOND)=289.732 E(ANGL)=430.622 | | E(IMPR)=95.208 E(VDW )=18.715 E(CDIH)=35.400 E(NOE )=27.453 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1631.805 E(kin)=824.449 temperature=1028.207 | | Etotal =807.356 grad(E)=67.697 E(BOND)=290.304 E(ANGL)=364.357 | | E(IMPR)=79.896 E(VDW )=18.171 E(CDIH)=37.624 E(NOE )=17.004 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1637.083 E(kin)=829.536 temperature=1034.551 | | Etotal =807.547 grad(E)=67.109 E(BOND)=289.032 E(ANGL)=358.501 | | E(IMPR)=78.558 E(VDW )=18.306 E(CDIH)=35.874 E(NOE )=27.277 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1613.848 E(kin)=795.177 temperature=991.701 | | Etotal =818.671 grad(E)=68.447 E(BOND)=295.236 E(ANGL)=374.686 | | E(IMPR)=80.234 E(VDW )=16.907 E(CDIH)=32.476 E(NOE )=19.132 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2815.135 E(kin)=839.051 temperature=1046.418 | | Etotal =1976.084 grad(E)=152.836 E(BOND)=262.731 E(ANGL)=885.148 | | E(IMPR)=766.757 E(VDW )=15.979 E(CDIH)=31.022 E(NOE )=14.446 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1800.179 E(kin)=863.463 temperature=1076.864 | | Etotal =936.716 grad(E)=98.159 E(BOND)=271.572 E(ANGL)=399.236 | | E(IMPR)=178.059 E(VDW )=17.536 E(CDIH)=46.064 E(NOE )=24.249 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1736.290 E(kin)=821.757 temperature=1024.850 | | Etotal =914.534 grad(E)=100.037 E(BOND)=264.645 E(ANGL)=448.217 | | E(IMPR)=128.299 E(VDW )=17.179 E(CDIH)=41.495 E(NOE )=14.699 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1730.872 E(kin)=755.668 temperature=942.428 | | Etotal =975.204 grad(E)=104.498 E(BOND)=281.543 E(ANGL)=442.284 | | E(IMPR)=167.200 E(VDW )=16.376 E(CDIH)=39.480 E(NOE )=28.321 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1723.502 E(kin)=810.974 temperature=1011.402 | | Etotal =912.528 grad(E)=102.759 E(BOND)=326.771 E(ANGL)=397.521 | | E(IMPR)=125.092 E(VDW )=15.276 E(CDIH)=29.824 E(NOE )=18.045 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1723.675 E(kin)=779.634 temperature=972.317 | | Etotal =944.041 grad(E)=104.704 E(BOND)=377.499 E(ANGL)=378.054 | | E(IMPR)=124.613 E(VDW )=16.044 E(CDIH)=33.733 E(NOE )=14.098 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1702.149 E(kin)=830.235 temperature=1035.423 | | Etotal =871.914 grad(E)=95.298 E(BOND)=264.410 E(ANGL)=394.565 | | E(IMPR)=141.237 E(VDW )=18.560 E(CDIH)=36.477 E(NOE )=16.664 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1739.592 E(kin)=820.193 temperature=1022.900 | | Etotal =919.398 grad(E)=101.874 E(BOND)=309.892 E(ANGL)=396.842 | | E(IMPR)=127.716 E(VDW )=20.016 E(CDIH)=41.190 E(NOE )=23.742 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1742.760 E(kin)=796.203 temperature=992.981 | | Etotal =946.557 grad(E)=100.696 E(BOND)=312.886 E(ANGL)=414.300 | | E(IMPR)=132.114 E(VDW )=21.136 E(CDIH)=41.072 E(NOE )=25.048 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1717.966 E(kin)=778.672 temperature=971.116 | | Etotal =939.294 grad(E)=100.742 E(BOND)=310.779 E(ANGL)=442.281 | | E(IMPR)=106.408 E(VDW )=19.927 E(CDIH)=35.827 E(NOE )=24.072 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1729.540 E(kin)=823.745 temperature=1027.329 | | Etotal =905.795 grad(E)=100.809 E(BOND)=320.166 E(ANGL)=404.886 | | E(IMPR)=113.153 E(VDW )=19.558 E(CDIH)=30.170 E(NOE )=17.862 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1751.117 E(kin)=831.506 temperature=1037.009 | | Etotal =919.611 grad(E)=104.766 E(BOND)=316.564 E(ANGL)=389.513 | | E(IMPR)=135.689 E(VDW )=18.465 E(CDIH)=43.387 E(NOE )=15.992 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1715.087 E(kin)=753.930 temperature=940.260 | | Etotal =961.157 grad(E)=101.834 E(BOND)=323.840 E(ANGL)=398.915 | | E(IMPR)=151.281 E(VDW )=18.536 E(CDIH)=32.705 E(NOE )=35.880 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1715.968 E(kin)=795.293 temperature=991.845 | | Etotal =920.675 grad(E)=103.224 E(BOND)=323.062 E(ANGL)=398.478 | | E(IMPR)=129.211 E(VDW )=18.693 E(CDIH)=34.873 E(NOE )=16.358 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1707.275 E(kin)=752.365 temperature=938.308 | | Etotal =954.911 grad(E)=106.031 E(BOND)=315.461 E(ANGL)=462.060 | | E(IMPR)=114.944 E(VDW )=16.905 E(CDIH)=28.429 E(NOE )=17.112 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1700.472 E(kin)=797.023 temperature=994.003 | | Etotal =903.450 grad(E)=100.530 E(BOND)=288.753 E(ANGL)=431.308 | | E(IMPR)=123.337 E(VDW )=15.943 E(CDIH)=29.012 E(NOE )=15.097 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1695.979 E(kin)=813.593 temperature=1014.668 | | Etotal =882.386 grad(E)=97.091 E(BOND)=291.667 E(ANGL)=427.447 | | E(IMPR)=99.759 E(VDW )=15.653 E(CDIH)=30.376 E(NOE )=17.484 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1744.432 E(kin)=749.455 temperature=934.679 | | Etotal =994.977 grad(E)=111.492 E(BOND)=326.716 E(ANGL)=459.501 | | E(IMPR)=133.666 E(VDW )=15.154 E(CDIH)=29.118 E(NOE )=30.821 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1725.666 E(kin)=772.622 temperature=963.571 | | Etotal =953.044 grad(E)=109.672 E(BOND)=335.034 E(ANGL)=419.684 | | E(IMPR)=126.258 E(VDW )=15.099 E(CDIH)=32.512 E(NOE )=24.457 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1727.739 E(kin)=798.217 temperature=995.492 | | Etotal =929.522 grad(E)=109.666 E(BOND)=296.199 E(ANGL)=432.971 | | E(IMPR)=135.002 E(VDW )=14.993 E(CDIH)=32.297 E(NOE )=18.060 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1708.649 E(kin)=802.243 temperature=1000.513 | | Etotal =906.406 grad(E)=103.300 E(BOND)=255.849 E(ANGL)=453.606 | | E(IMPR)=135.036 E(VDW )=12.974 E(CDIH)=26.295 E(NOE )=22.645 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1743.805 E(kin)=726.463 temperature=906.004 | | Etotal =1017.343 grad(E)=111.632 E(BOND)=339.589 E(ANGL)=509.954 | | E(IMPR)=114.893 E(VDW )=13.318 E(CDIH)=20.017 E(NOE )=19.570 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1711.427 E(kin)=787.177 temperature=981.723 | | Etotal =924.250 grad(E)=105.953 E(BOND)=313.103 E(ANGL)=420.251 | | E(IMPR)=119.348 E(VDW )=13.889 E(CDIH)=40.259 E(NOE )=17.400 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1697.993 E(kin)=832.026 temperature=1037.657 | | Etotal =865.966 grad(E)=97.169 E(BOND)=306.580 E(ANGL)=406.635 | | E(IMPR)=87.923 E(VDW )=14.893 E(CDIH)=27.212 E(NOE )=22.724 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1711.763 E(kin)=780.413 temperature=973.289 | | Etotal =931.349 grad(E)=107.142 E(BOND)=317.979 E(ANGL)=411.186 | | E(IMPR)=132.674 E(VDW )=14.089 E(CDIH)=25.716 E(NOE )=29.706 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1723.694 E(kin)=824.243 temperature=1027.950 | | Etotal =899.452 grad(E)=99.893 E(BOND)=321.656 E(ANGL)=400.700 | | E(IMPR)=115.437 E(VDW )=14.155 E(CDIH)=22.806 E(NOE )=24.697 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1720.767 E(kin)=768.660 temperature=958.630 | | Etotal =952.107 grad(E)=106.908 E(BOND)=309.265 E(ANGL)=442.346 | | E(IMPR)=143.312 E(VDW )=16.295 E(CDIH)=28.512 E(NOE )=12.378 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1726.906 E(kin)=809.449 temperature=1009.500 | | Etotal =917.457 grad(E)=106.123 E(BOND)=294.876 E(ANGL)=433.849 | | E(IMPR)=123.470 E(VDW )=16.906 E(CDIH)=29.116 E(NOE )=19.239 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1699.957 E(kin)=794.729 temperature=991.142 | | Etotal =905.228 grad(E)=102.592 E(BOND)=293.904 E(ANGL)=440.798 | | E(IMPR)=122.096 E(VDW )=15.325 E(CDIH)=22.926 E(NOE )=10.178 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1691.593 E(kin)=843.373 temperature=1051.808 | | Etotal =848.221 grad(E)=95.245 E(BOND)=289.836 E(ANGL)=402.527 | | E(IMPR)=91.804 E(VDW )=16.055 E(CDIH)=27.743 E(NOE )=20.256 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1701.638 E(kin)=841.082 temperature=1048.951 | | Etotal =860.556 grad(E)=98.272 E(BOND)=331.076 E(ANGL)=357.149 | | E(IMPR)=109.188 E(VDW )=17.676 E(CDIH)=29.834 E(NOE )=15.633 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1722.620 E(kin)=807.755 temperature=1007.388 | | Etotal =914.865 grad(E)=102.891 E(BOND)=288.548 E(ANGL)=458.446 | | E(IMPR)=95.680 E(VDW )=17.348 E(CDIH)=35.045 E(NOE )=19.799 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1723.816 E(kin)=804.069 temperature=1002.790 | | Etotal =919.747 grad(E)=107.339 E(BOND)=305.020 E(ANGL)=442.449 | | E(IMPR)=108.656 E(VDW )=16.603 E(CDIH)=35.768 E(NOE )=11.251 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1742.896 E(kin)=799.533 temperature=997.133 | | Etotal =943.363 grad(E)=107.295 E(BOND)=359.685 E(ANGL)=408.566 | | E(IMPR)=109.302 E(VDW )=17.153 E(CDIH)=37.755 E(NOE )=10.903 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1745.375 E(kin)=781.842 temperature=975.070 | | Etotal =963.534 grad(E)=103.955 E(BOND)=324.121 E(ANGL)=461.385 | | E(IMPR)=91.466 E(VDW )=18.701 E(CDIH)=41.900 E(NOE )=25.961 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1741.542 E(kin)=802.802 temperature=1001.210 | | Etotal =938.740 grad(E)=103.691 E(BOND)=312.143 E(ANGL)=470.817 | | E(IMPR)=91.561 E(VDW )=18.415 E(CDIH)=32.652 E(NOE )=13.151 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1743.088 E(kin)=793.851 temperature=990.047 | | Etotal =949.238 grad(E)=106.329 E(BOND)=304.664 E(ANGL)=466.360 | | E(IMPR)=100.066 E(VDW )=18.155 E(CDIH)=31.980 E(NOE )=28.013 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1737.658 E(kin)=804.572 temperature=1003.417 | | Etotal =933.086 grad(E)=104.260 E(BOND)=307.520 E(ANGL)=448.262 | | E(IMPR)=107.923 E(VDW )=17.150 E(CDIH)=28.338 E(NOE )=23.893 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1722.637 E(kin)=848.879 temperature=1058.675 | | Etotal =873.759 grad(E)=100.072 E(BOND)=288.999 E(ANGL)=407.186 | | E(IMPR)=109.625 E(VDW )=16.627 E(CDIH)=30.115 E(NOE )=21.206 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1706.520 E(kin)=868.392 temperature=1083.010 | | Etotal =838.128 grad(E)=100.439 E(BOND)=299.159 E(ANGL)=364.243 | | E(IMPR)=108.211 E(VDW )=16.663 E(CDIH)=23.370 E(NOE )=26.482 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1726.803 E(kin)=795.953 temperature=992.668 | | Etotal =930.850 grad(E)=103.885 E(BOND)=329.205 E(ANGL)=445.191 | | E(IMPR)=104.306 E(VDW )=17.793 E(CDIH)=18.984 E(NOE )=15.370 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1729.908 E(kin)=744.289 temperature=928.236 | | Etotal =985.619 grad(E)=106.159 E(BOND)=320.930 E(ANGL)=472.914 | | E(IMPR)=126.502 E(VDW )=16.464 E(CDIH)=25.362 E(NOE )=23.446 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1737.611 E(kin)=797.168 temperature=994.184 | | Etotal =940.442 grad(E)=104.413 E(BOND)=342.546 E(ANGL)=413.793 | | E(IMPR)=117.750 E(VDW )=17.919 E(CDIH)=28.422 E(NOE )=20.013 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1733.161 E(kin)=812.522 temperature=1013.333 | | Etotal =920.639 grad(E)=102.821 E(BOND)=333.822 E(ANGL)=416.415 | | E(IMPR)=108.284 E(VDW )=16.205 E(CDIH)=25.034 E(NOE )=20.878 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1704.425 E(kin)=744.080 temperature=927.976 | | Etotal =960.345 grad(E)=105.000 E(BOND)=347.311 E(ANGL)=426.494 | | E(IMPR)=125.214 E(VDW )=16.040 E(CDIH)=23.721 E(NOE )=21.564 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1713.596 E(kin)=794.568 temperature=990.941 | | Etotal =919.028 grad(E)=104.999 E(BOND)=288.218 E(ANGL)=437.862 | | E(IMPR)=124.548 E(VDW )=15.745 E(CDIH)=29.454 E(NOE )=23.201 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1734.535 E(kin)=791.749 temperature=987.426 | | Etotal =942.786 grad(E)=106.948 E(BOND)=295.043 E(ANGL)=449.960 | | E(IMPR)=129.809 E(VDW )=17.222 E(CDIH)=34.865 E(NOE )=15.886 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1733.006 E(kin)=768.022 temperature=957.835 | | Etotal =964.983 grad(E)=106.852 E(BOND)=308.328 E(ANGL)=487.971 | | E(IMPR)=111.388 E(VDW )=16.533 E(CDIH)=31.072 E(NOE )=9.691 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1718.973 E(kin)=793.637 temperature=989.781 | | Etotal =925.336 grad(E)=102.433 E(BOND)=296.863 E(ANGL)=446.485 | | E(IMPR)=117.442 E(VDW )=17.361 E(CDIH)=33.489 E(NOE )=13.695 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1743.657 E(kin)=799.005 temperature=996.475 | | Etotal =944.652 grad(E)=108.288 E(BOND)=360.973 E(ANGL)=413.716 | | E(IMPR)=100.189 E(VDW )=17.469 E(CDIH)=32.393 E(NOE )=19.912 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1733.138 E(kin)=824.098 temperature=1027.769 | | Etotal =909.040 grad(E)=105.266 E(BOND)=345.653 E(ANGL)=389.808 | | E(IMPR)=112.124 E(VDW )=17.636 E(CDIH)=27.910 E(NOE )=15.909 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1743.785 E(kin)=771.130 temperature=961.710 | | Etotal =972.655 grad(E)=108.585 E(BOND)=313.501 E(ANGL)=455.185 | | E(IMPR)=136.974 E(VDW )=18.429 E(CDIH)=33.520 E(NOE )=15.047 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1726.708 E(kin)=777.094 temperature=969.149 | | Etotal =949.613 grad(E)=108.037 E(BOND)=322.115 E(ANGL)=439.031 | | E(IMPR)=122.650 E(VDW )=20.523 E(CDIH)=29.727 E(NOE )=15.568 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1718.222 E(kin)=827.986 temperature=1032.619 | | Etotal =890.235 grad(E)=102.301 E(BOND)=305.315 E(ANGL)=409.851 | | E(IMPR)=111.484 E(VDW )=19.884 E(CDIH)=27.551 E(NOE )=16.150 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1731.239 E(kin)=830.844 temperature=1036.182 | | Etotal =900.395 grad(E)=106.736 E(BOND)=309.603 E(ANGL)=410.774 | | E(IMPR)=111.861 E(VDW )=18.638 E(CDIH)=30.279 E(NOE )=19.240 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1717.085 E(kin)=759.134 temperature=946.749 | | Etotal =957.951 grad(E)=105.057 E(BOND)=294.411 E(ANGL)=463.975 | | E(IMPR)=126.665 E(VDW )=17.630 E(CDIH)=29.925 E(NOE )=25.344 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1724.432 E(kin)=796.482 temperature=993.328 | | Etotal =927.949 grad(E)=104.390 E(BOND)=328.344 E(ANGL)=420.471 | | E(IMPR)=109.609 E(VDW )=16.502 E(CDIH)=34.603 E(NOE )=18.421 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1717.107 E(kin)=830.634 temperature=1035.921 | | Etotal =886.473 grad(E)=102.600 E(BOND)=305.605 E(ANGL)=398.619 | | E(IMPR)=126.884 E(VDW )=15.693 E(CDIH)=28.620 E(NOE )=11.052 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1699.700 E(kin)=777.065 temperature=969.112 | | Etotal =922.635 grad(E)=103.880 E(BOND)=307.849 E(ANGL)=410.370 | | E(IMPR)=143.964 E(VDW )=15.646 E(CDIH)=26.256 E(NOE )=18.549 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1705.568 E(kin)=804.309 temperature=1003.090 | | Etotal =901.259 grad(E)=104.433 E(BOND)=315.734 E(ANGL)=408.967 | | E(IMPR)=120.099 E(VDW )=15.151 E(CDIH)=29.452 E(NOE )=11.855 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1707.871 E(kin)=833.313 temperature=1039.262 | | Etotal =874.558 grad(E)=101.704 E(BOND)=269.126 E(ANGL)=404.415 | | E(IMPR)=142.448 E(VDW )=14.467 E(CDIH)=26.958 E(NOE )=17.144 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1727.272 E(kin)=826.598 temperature=1030.888 | | Etotal =900.673 grad(E)=107.224 E(BOND)=302.258 E(ANGL)=410.586 | | E(IMPR)=125.291 E(VDW )=13.467 E(CDIH)=29.417 E(NOE )=19.654 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1726.128 E(kin)=783.728 temperature=977.422 | | Etotal =942.400 grad(E)=106.059 E(BOND)=340.320 E(ANGL)=403.488 | | E(IMPR)=142.152 E(VDW )=13.981 E(CDIH)=26.157 E(NOE )=16.303 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1719.784 E(kin)=771.453 temperature=962.113 | | Etotal =948.331 grad(E)=108.692 E(BOND)=275.725 E(ANGL)=460.043 | | E(IMPR)=153.677 E(VDW )=13.926 E(CDIH)=26.199 E(NOE )=18.759 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1697.816 E(kin)=817.067 temperature=1019.001 | | Etotal =880.749 grad(E)=102.886 E(BOND)=287.432 E(ANGL)=413.877 | | E(IMPR)=126.251 E(VDW )=14.530 E(CDIH)=23.925 E(NOE )=14.734 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1727.855 E(kin)=795.797 temperature=992.474 | | Etotal =932.058 grad(E)=105.832 E(BOND)=309.903 E(ANGL)=446.920 | | E(IMPR)=118.490 E(VDW )=14.748 E(CDIH)=28.447 E(NOE )=13.551 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1708.925 E(kin)=820.113 temperature=1022.800 | | Etotal =888.812 grad(E)=103.007 E(BOND)=281.543 E(ANGL)=393.880 | | E(IMPR)=148.912 E(VDW )=15.502 E(CDIH)=28.549 E(NOE )=20.426 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1709.935 E(kin)=803.806 temperature=1002.463 | | Etotal =906.129 grad(E)=101.863 E(BOND)=274.185 E(ANGL)=438.638 | | E(IMPR)=138.824 E(VDW )=15.754 E(CDIH)=23.756 E(NOE )=14.971 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1706.575 E(kin)=783.475 temperature=977.107 | | Etotal =923.100 grad(E)=104.615 E(BOND)=312.518 E(ANGL)=433.633 | | E(IMPR)=126.849 E(VDW )=15.990 E(CDIH)=24.564 E(NOE )=9.546 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1691.791 E(kin)=805.036 temperature=1003.997 | | Etotal =886.755 grad(E)=98.561 E(BOND)=296.847 E(ANGL)=405.577 | | E(IMPR)=114.011 E(VDW )=17.464 E(CDIH)=35.814 E(NOE )=17.042 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1724.522 E(kin)=806.029 temperature=1005.235 | | Etotal =918.494 grad(E)=105.132 E(BOND)=296.659 E(ANGL)=432.036 | | E(IMPR)=121.008 E(VDW )=16.989 E(CDIH)=37.061 E(NOE )=14.740 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1729.591 E(kin)=746.856 temperature=931.438 | | Etotal =982.735 grad(E)=104.147 E(BOND)=360.732 E(ANGL)=461.177 | | E(IMPR)=97.935 E(VDW )=16.919 E(CDIH)=33.746 E(NOE )=12.227 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1722.617 E(kin)=769.402 temperature=959.555 | | Etotal =953.216 grad(E)=107.993 E(BOND)=307.808 E(ANGL)=440.821 | | E(IMPR)=137.970 E(VDW )=17.285 E(CDIH)=28.786 E(NOE )=20.545 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1708.547 E(kin)=780.788 temperature=973.756 | | Etotal =927.759 grad(E)=101.503 E(BOND)=337.563 E(ANGL)=401.492 | | E(IMPR)=116.359 E(VDW )=17.551 E(CDIH)=32.393 E(NOE )=22.401 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1725.498 E(kin)=767.952 temperature=957.747 | | Etotal =957.546 grad(E)=106.689 E(BOND)=329.418 E(ANGL)=465.812 | | E(IMPR)=110.615 E(VDW )=16.204 E(CDIH)=28.383 E(NOE )=7.114 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1735.788 E(kin)=779.800 temperature=972.524 | | Etotal =955.987 grad(E)=111.233 E(BOND)=343.873 E(ANGL)=402.803 | | E(IMPR)=140.491 E(VDW )=15.365 E(CDIH)=30.461 E(NOE )=22.994 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1725.047 E(kin)=826.726 temperature=1031.048 | | Etotal =898.320 grad(E)=102.598 E(BOND)=279.365 E(ANGL)=429.595 | | E(IMPR)=120.762 E(VDW )=16.121 E(CDIH)=31.368 E(NOE )=21.110 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1718.272 E(kin)=784.609 temperature=978.521 | | Etotal =933.662 grad(E)=105.208 E(BOND)=352.866 E(ANGL)=418.745 | | E(IMPR)=97.400 E(VDW )=15.359 E(CDIH)=36.620 E(NOE )=12.673 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1729.403 E(kin)=819.871 temperature=1022.498 | | Etotal =909.532 grad(E)=107.666 E(BOND)=320.972 E(ANGL)=419.750 | | E(IMPR)=111.575 E(VDW )=15.142 E(CDIH)=32.504 E(NOE )=9.590 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1702.098 E(kin)=772.177 temperature=963.016 | | Etotal =929.922 grad(E)=100.680 E(BOND)=354.558 E(ANGL)=405.446 | | E(IMPR)=102.982 E(VDW )=16.007 E(CDIH)=32.212 E(NOE )=18.718 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1701.077 E(kin)=835.340 temperature=1041.790 | | Etotal =865.737 grad(E)=98.463 E(BOND)=295.492 E(ANGL)=416.658 | | E(IMPR)=84.108 E(VDW )=15.316 E(CDIH)=36.222 E(NOE )=17.940 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1712.505 E(kin)=801.916 temperature=1000.106 | | Etotal =910.588 grad(E)=100.863 E(BOND)=298.404 E(ANGL)=424.827 | | E(IMPR)=110.241 E(VDW )=14.952 E(CDIH)=32.499 E(NOE )=29.666 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1717.668 E(kin)=818.921 temperature=1021.313 | | Etotal =898.747 grad(E)=98.746 E(BOND)=326.004 E(ANGL)=405.739 | | E(IMPR)=101.725 E(VDW )=13.918 E(CDIH)=33.922 E(NOE )=17.438 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1696.581 E(kin)=782.273 temperature=975.608 | | Etotal =914.307 grad(E)=101.865 E(BOND)=334.340 E(ANGL)=406.716 | | E(IMPR)=111.210 E(VDW )=13.718 E(CDIH)=28.293 E(NOE )=20.030 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1708.994 E(kin)=811.790 temperature=1012.420 | | Etotal =897.203 grad(E)=101.996 E(BOND)=315.586 E(ANGL)=394.648 | | E(IMPR)=124.765 E(VDW )=13.978 E(CDIH)=24.057 E(NOE )=24.170 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1711.847 E(kin)=799.095 temperature=996.587 | | Etotal =912.752 grad(E)=100.225 E(BOND)=333.109 E(ANGL)=422.578 | | E(IMPR)=94.758 E(VDW )=14.017 E(CDIH)=29.787 E(NOE )=18.503 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1718.667 E(kin)=807.886 temperature=1007.551 | | Etotal =910.781 grad(E)=101.872 E(BOND)=276.093 E(ANGL)=450.266 | | E(IMPR)=115.935 E(VDW )=14.670 E(CDIH)=27.510 E(NOE )=26.308 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1711.127 E(kin)=838.238 temperature=1045.404 | | Etotal =872.889 grad(E)=102.729 E(BOND)=270.148 E(ANGL)=427.919 | | E(IMPR)=104.569 E(VDW )=14.030 E(CDIH)=28.627 E(NOE )=27.596 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1712.081 E(kin)=807.533 temperature=1007.110 | | Etotal =904.548 grad(E)=104.941 E(BOND)=296.623 E(ANGL)=410.880 | | E(IMPR)=137.295 E(VDW )=14.343 E(CDIH)=25.782 E(NOE )=19.623 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1722.860 E(kin)=772.120 temperature=962.945 | | Etotal =950.740 grad(E)=105.136 E(BOND)=314.061 E(ANGL)=484.047 | | E(IMPR)=87.161 E(VDW )=14.306 E(CDIH)=34.346 E(NOE )=16.819 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1743.894 E(kin)=796.966 temperature=993.932 | | Etotal =946.929 grad(E)=104.342 E(BOND)=312.091 E(ANGL)=465.786 | | E(IMPR)=104.433 E(VDW )=14.565 E(CDIH)=34.639 E(NOE )=15.415 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1709.691 E(kin)=816.190 temperature=1017.908 | | Etotal =893.500 grad(E)=102.730 E(BOND)=272.776 E(ANGL)=447.597 | | E(IMPR)=107.835 E(VDW )=14.491 E(CDIH)=26.651 E(NOE )=24.150 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1709.636 E(kin)=842.473 temperature=1050.686 | | Etotal =867.162 grad(E)=102.742 E(BOND)=295.455 E(ANGL)=383.470 | | E(IMPR)=124.494 E(VDW )=14.882 E(CDIH)=31.789 E(NOE )=17.072 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1721.185 E(kin)=770.216 temperature=960.571 | | Etotal =950.969 grad(E)=106.293 E(BOND)=357.036 E(ANGL)=413.855 | | E(IMPR)=115.415 E(VDW )=16.130 E(CDIH)=28.083 E(NOE )=20.448 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1721.001 E(kin)=793.061 temperature=989.062 | | Etotal =927.940 grad(E)=102.187 E(BOND)=340.059 E(ANGL)=388.851 | | E(IMPR)=118.714 E(VDW )=17.794 E(CDIH)=32.271 E(NOE )=30.251 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1737.359 E(kin)=749.240 temperature=934.411 | | Etotal =988.118 grad(E)=104.886 E(BOND)=353.628 E(ANGL)=433.068 | | E(IMPR)=122.828 E(VDW )=18.829 E(CDIH)=30.680 E(NOE )=29.087 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1730.597 E(kin)=840.559 temperature=1048.299 | | Etotal =890.038 grad(E)=98.940 E(BOND)=292.114 E(ANGL)=426.924 | | E(IMPR)=97.838 E(VDW )=16.888 E(CDIH)=31.163 E(NOE )=25.112 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1707.372 E(kin)=855.824 temperature=1067.337 | | Etotal =851.548 grad(E)=94.036 E(BOND)=279.837 E(ANGL)=414.347 | | E(IMPR)=94.025 E(VDW )=16.819 E(CDIH)=30.975 E(NOE )=15.544 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1693.170 E(kin)=753.487 temperature=939.707 | | Etotal =939.683 grad(E)=103.671 E(BOND)=375.145 E(ANGL)=393.919 | | E(IMPR)=106.584 E(VDW )=17.451 E(CDIH)=31.659 E(NOE )=14.925 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1702.237 E(kin)=818.397 temperature=1020.660 | | Etotal =883.840 grad(E)=101.530 E(BOND)=304.425 E(ANGL)=394.815 | | E(IMPR)=113.095 E(VDW )=15.642 E(CDIH)=27.432 E(NOE )=28.431 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1708.428 E(kin)=758.442 temperature=945.887 | | Etotal =949.986 grad(E)=104.098 E(BOND)=301.157 E(ANGL)=485.060 | | E(IMPR)=103.624 E(VDW )=14.196 E(CDIH)=28.357 E(NOE )=17.593 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1705.423 E(kin)=820.274 temperature=1023.000 | | Etotal =885.149 grad(E)=102.320 E(BOND)=288.515 E(ANGL)=409.804 | | E(IMPR)=122.070 E(VDW )=14.245 E(CDIH)=36.737 E(NOE )=13.778 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1689.053 E(kin)=841.110 temperature=1048.986 | | Etotal =847.942 grad(E)=99.489 E(BOND)=297.789 E(ANGL)=390.599 | | E(IMPR)=96.686 E(VDW )=14.308 E(CDIH)=27.520 E(NOE )=21.041 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1704.300 E(kin)=795.761 temperature=992.429 | | Etotal =908.539 grad(E)=104.196 E(BOND)=273.083 E(ANGL)=453.695 | | E(IMPR)=119.385 E(VDW )=14.362 E(CDIH)=29.261 E(NOE )=18.752 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1739.653 E(kin)=810.859 temperature=1011.259 | | Etotal =928.794 grad(E)=107.981 E(BOND)=300.763 E(ANGL)=439.108 | | E(IMPR)=122.002 E(VDW )=14.303 E(CDIH)=28.289 E(NOE )=24.330 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1707.227 E(kin)=759.949 temperature=947.767 | | Etotal =947.278 grad(E)=106.941 E(BOND)=358.700 E(ANGL)=415.647 | | E(IMPR)=109.511 E(VDW )=13.845 E(CDIH)=27.037 E(NOE )=22.538 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1685.887 E(kin)=783.165 temperature=976.720 | | Etotal =902.723 grad(E)=102.535 E(BOND)=321.138 E(ANGL)=421.916 | | E(IMPR)=101.258 E(VDW )=14.351 E(CDIH)=29.870 E(NOE )=14.190 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1728.607 E(kin)=764.423 temperature=953.346 | | Etotal =964.184 grad(E)=112.273 E(BOND)=319.121 E(ANGL)=451.115 | | E(IMPR)=130.033 E(VDW )=14.882 E(CDIH)=32.351 E(NOE )=16.682 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1722.269 E(kin)=751.749 temperature=937.539 | | Etotal =970.520 grad(E)=111.277 E(BOND)=345.635 E(ANGL)=430.090 | | E(IMPR)=122.978 E(VDW )=14.933 E(CDIH)=36.140 E(NOE )=20.744 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1703.134 E(kin)=793.036 temperature=989.031 | | Etotal =910.098 grad(E)=105.023 E(BOND)=336.845 E(ANGL)=380.709 | | E(IMPR)=123.897 E(VDW )=16.222 E(CDIH)=34.407 E(NOE )=18.018 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1717.741 E(kin)=799.766 temperature=997.424 | | Etotal =917.975 grad(E)=107.156 E(BOND)=304.777 E(ANGL)=415.903 | | E(IMPR)=130.991 E(VDW )=16.520 E(CDIH)=32.029 E(NOE )=17.755 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1717.549 E(kin)=799.199 temperature=996.717 | | Etotal =918.350 grad(E)=106.229 E(BOND)=302.138 E(ANGL)=423.466 | | E(IMPR)=130.867 E(VDW )=16.510 E(CDIH)=32.517 E(NOE )=12.852 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1713.497 E(kin)=789.615 temperature=984.764 | | Etotal =923.882 grad(E)=103.043 E(BOND)=344.640 E(ANGL)=389.240 | | E(IMPR)=120.721 E(VDW )=15.791 E(CDIH)=34.467 E(NOE )=19.024 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1703.113 E(kin)=800.156 temperature=997.910 | | Etotal =902.957 grad(E)=104.584 E(BOND)=291.169 E(ANGL)=447.413 | | E(IMPR)=95.452 E(VDW )=14.733 E(CDIH)=34.563 E(NOE )=19.627 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1733.199 E(kin)=775.299 temperature=966.910 | | Etotal =957.899 grad(E)=108.373 E(BOND)=341.596 E(ANGL)=437.684 | | E(IMPR)=105.994 E(VDW )=14.755 E(CDIH)=36.780 E(NOE )=21.091 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1711.245 E(kin)=833.902 temperature=1039.996 | | Etotal =877.343 grad(E)=97.699 E(BOND)=294.492 E(ANGL)=392.466 | | E(IMPR)=120.081 E(VDW )=15.177 E(CDIH)=34.101 E(NOE )=21.026 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1713.924 E(kin)=793.014 temperature=989.003 | | Etotal =920.910 grad(E)=99.559 E(BOND)=302.978 E(ANGL)=442.222 | | E(IMPR)=99.615 E(VDW )=17.309 E(CDIH)=30.162 E(NOE )=28.624 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1694.481 E(kin)=813.862 temperature=1015.004 | | Etotal =880.618 grad(E)=97.791 E(BOND)=291.684 E(ANGL)=419.967 | | E(IMPR)=94.464 E(VDW )=17.502 E(CDIH)=37.164 E(NOE )=19.836 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1739.114 E(kin)=724.241 temperature=903.233 | | Etotal =1014.873 grad(E)=109.681 E(BOND)=352.305 E(ANGL)=475.610 | | E(IMPR)=109.480 E(VDW )=18.678 E(CDIH)=39.627 E(NOE )=19.173 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1721.699 E(kin)=782.942 temperature=976.442 | | Etotal =938.757 grad(E)=101.393 E(BOND)=356.996 E(ANGL)=410.629 | | E(IMPR)=99.843 E(VDW )=18.482 E(CDIH)=33.154 E(NOE )=19.654 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1730.152 E(kin)=859.740 temperature=1072.220 | | Etotal =870.412 grad(E)=100.448 E(BOND)=292.709 E(ANGL)=407.191 | | E(IMPR)=99.737 E(VDW )=18.139 E(CDIH)=30.942 E(NOE )=21.693 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1709.441 E(kin)=819.772 temperature=1022.375 | | Etotal =889.669 grad(E)=99.984 E(BOND)=284.347 E(ANGL)=414.492 | | E(IMPR)=125.346 E(VDW )=17.028 E(CDIH)=28.921 E(NOE )=19.535 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1711.769 E(kin)=815.090 temperature=1016.535 | | Etotal =896.679 grad(E)=102.679 E(BOND)=319.132 E(ANGL)=381.127 | | E(IMPR)=121.775 E(VDW )=15.818 E(CDIH)=32.150 E(NOE )=26.677 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1724.447 E(kin)=818.342 temperature=1020.591 | | Etotal =906.104 grad(E)=99.164 E(BOND)=327.943 E(ANGL)=408.482 | | E(IMPR)=97.447 E(VDW )=16.334 E(CDIH)=40.565 E(NOE )=15.332 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1718.375 E(kin)=814.577 temperature=1015.895 | | Etotal =903.798 grad(E)=99.726 E(BOND)=287.888 E(ANGL)=419.369 | | E(IMPR)=119.618 E(VDW )=15.057 E(CDIH)=32.861 E(NOE )=29.005 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1732.116 E(kin)=786.731 temperature=981.167 | | Etotal =945.385 grad(E)=105.018 E(BOND)=310.886 E(ANGL)=446.307 | | E(IMPR)=113.065 E(VDW )=14.922 E(CDIH)=34.025 E(NOE )=26.181 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1732.295 E(kin)=825.589 temperature=1029.628 | | Etotal =906.706 grad(E)=96.587 E(BOND)=272.368 E(ANGL)=448.668 | | E(IMPR)=111.524 E(VDW )=14.194 E(CDIH)=35.612 E(NOE )=24.340 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1739.327 E(kin)=783.243 temperature=976.817 | | Etotal =956.085 grad(E)=108.929 E(BOND)=337.847 E(ANGL)=409.157 | | E(IMPR)=134.479 E(VDW )=13.475 E(CDIH)=37.391 E(NOE )=23.736 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1736.545 E(kin)=820.757 temperature=1023.603 | | Etotal =915.788 grad(E)=102.374 E(BOND)=307.481 E(ANGL)=415.845 | | E(IMPR)=119.817 E(VDW )=14.210 E(CDIH)=40.130 E(NOE )=18.305 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1722.990 E(kin)=820.189 temperature=1022.894 | | Etotal =902.801 grad(E)=104.536 E(BOND)=313.411 E(ANGL)=400.824 | | E(IMPR)=119.553 E(VDW )=14.342 E(CDIH)=38.706 E(NOE )=15.965 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1718.019 E(kin)=807.077 temperature=1006.541 | | Etotal =910.942 grad(E)=102.323 E(BOND)=268.746 E(ANGL)=458.400 | | E(IMPR)=119.391 E(VDW )=14.807 E(CDIH)=34.476 E(NOE )=15.121 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1735.981 E(kin)=816.576 temperature=1018.388 | | Etotal =919.405 grad(E)=103.372 E(BOND)=310.760 E(ANGL)=424.782 | | E(IMPR)=105.222 E(VDW )=15.655 E(CDIH)=41.147 E(NOE )=21.840 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1715.274 E(kin)=820.099 temperature=1022.782 | | Etotal =895.175 grad(E)=101.740 E(BOND)=283.067 E(ANGL)=435.032 | | E(IMPR)=100.923 E(VDW )=15.060 E(CDIH)=43.151 E(NOE )=17.942 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1748.067 E(kin)=786.669 temperature=981.090 | | Etotal =961.399 grad(E)=108.522 E(BOND)=336.318 E(ANGL)=418.135 | | E(IMPR)=134.477 E(VDW )=14.311 E(CDIH)=35.770 E(NOE )=22.388 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2883.865 E(kin)=822.243 temperature=1025.456 | | Etotal =2061.622 grad(E)=121.970 E(BOND)=269.977 E(ANGL)=435.640 | | E(IMPR)=129.433 E(VDW )=9.065 E(CDIH)=1191.007 E(NOE )=26.500 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1634.838 E(kin)=766.364 temperature=955.767 | | Etotal =868.474 grad(E)=78.124 E(BOND)=213.554 E(ANGL)=368.690 | | E(IMPR)=102.728 E(VDW )=12.738 E(CDIH)=64.360 E(NOE )=106.404 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00607 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1639.223 E(kin)=766.364 temperature=955.767 | | Etotal =872.859 grad(E)=78.126 E(BOND)=213.554 E(ANGL)=368.690 | | E(IMPR)=102.728 E(VDW )=17.124 E(CDIH)=64.360 E(NOE )=106.404 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1523.629 E(kin)=698.840 temperature=871.555 | | Etotal =824.789 grad(E)=80.186 E(BOND)=226.922 E(ANGL)=390.462 | | E(IMPR)=63.592 E(VDW )=21.015 E(CDIH)=67.500 E(NOE )=55.297 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968394 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1530.986 E(kin)=698.840 temperature=871.555 | | Etotal =832.146 grad(E)=80.186 E(BOND)=226.922 E(ANGL)=390.462 | | E(IMPR)=63.592 E(VDW )=28.372 E(CDIH)=67.500 E(NOE )=55.297 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1431.195 E(kin)=709.685 temperature=885.080 | | Etotal =721.510 grad(E)=75.912 E(BOND)=191.143 E(ANGL)=307.695 | | E(IMPR)=94.068 E(VDW )=15.257 E(CDIH)=22.617 E(NOE )=90.729 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04127 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1436.060 E(kin)=709.685 temperature=885.080 | | Etotal =726.374 grad(E)=75.916 E(BOND)=191.143 E(ANGL)=307.695 | | E(IMPR)=94.068 E(VDW )=20.121 E(CDIH)=22.617 E(NOE )=90.729 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1358.999 E(kin)=617.466 temperature=770.069 | | Etotal =741.533 grad(E)=78.861 E(BOND)=200.046 E(ANGL)=340.699 | | E(IMPR)=80.672 E(VDW )=15.900 E(CDIH)=30.516 E(NOE )=73.702 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962586 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1363.886 E(kin)=617.466 temperature=770.069 | | Etotal =746.420 grad(E)=78.870 E(BOND)=200.046 E(ANGL)=340.699 | | E(IMPR)=80.672 E(VDW )=20.787 E(CDIH)=30.516 E(NOE )=73.702 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1300.746 E(kin)=636.359 temperature=793.631 | | Etotal =664.387 grad(E)=81.574 E(BOND)=199.664 E(ANGL)=276.706 | | E(IMPR)=67.944 E(VDW )=33.273 E(CDIH)=55.140 E(NOE )=31.659 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05818 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1311.804 E(kin)=636.359 temperature=793.631 | | Etotal =675.445 grad(E)=81.574 E(BOND)=199.664 E(ANGL)=276.706 | | E(IMPR)=67.944 E(VDW )=44.331 E(CDIH)=55.140 E(NOE )=31.659 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1236.556 E(kin)=561.525 temperature=700.303 | | Etotal =675.031 grad(E)=79.077 E(BOND)=185.889 E(ANGL)=302.195 | | E(IMPR)=78.356 E(VDW )=29.782 E(CDIH)=33.579 E(NOE )=45.228 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00043 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1245.839 E(kin)=561.525 temperature=700.303 | | Etotal =684.314 grad(E)=79.087 E(BOND)=185.889 E(ANGL)=302.195 | | E(IMPR)=78.356 E(VDW )=39.066 E(CDIH)=33.579 E(NOE )=45.228 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1185.748 E(kin)=531.990 temperature=663.468 | | Etotal =653.758 grad(E)=79.556 E(BOND)=158.954 E(ANGL)=289.946 | | E(IMPR)=67.796 E(VDW )=39.820 E(CDIH)=32.488 E(NOE )=64.753 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02072 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1198.268 E(kin)=531.990 temperature=663.468 | | Etotal =666.278 grad(E)=79.552 E(BOND)=158.954 E(ANGL)=289.946 | | E(IMPR)=67.796 E(VDW )=52.341 E(CDIH)=32.488 E(NOE )=64.753 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1097.750 E(kin)=502.612 temperature=626.830 | | Etotal =595.138 grad(E)=72.405 E(BOND)=151.536 E(ANGL)=246.370 | | E(IMPR)=72.249 E(VDW )=27.929 E(CDIH)=30.580 E(NOE )=66.475 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04472 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1105.388 E(kin)=502.612 temperature=626.830 | | Etotal =602.776 grad(E)=72.398 E(BOND)=151.536 E(ANGL)=246.370 | | E(IMPR)=72.249 E(VDW )=35.567 E(CDIH)=30.580 E(NOE )=66.475 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=981.719 E(kin)=438.213 temperature=546.515 | | Etotal =543.506 grad(E)=72.354 E(BOND)=153.393 E(ANGL)=214.923 | | E(IMPR)=54.079 E(VDW )=27.146 E(CDIH)=11.713 E(NOE )=82.253 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993664 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=988.264 E(kin)=438.213 temperature=546.515 | | Etotal =550.051 grad(E)=72.349 E(BOND)=153.393 E(ANGL)=214.923 | | E(IMPR)=54.079 E(VDW )=33.691 E(CDIH)=11.713 E(NOE )=82.253 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=925.494 E(kin)=410.617 temperature=512.099 | | Etotal =514.877 grad(E)=69.354 E(BOND)=132.689 E(ANGL)=204.344 | | E(IMPR)=65.157 E(VDW )=34.275 E(CDIH)=28.031 E(NOE )=50.381 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02420 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=933.748 E(kin)=410.617 temperature=512.099 | | Etotal =523.131 grad(E)=69.402 E(BOND)=132.689 E(ANGL)=204.344 | | E(IMPR)=65.157 E(VDW )=42.530 E(CDIH)=28.031 E(NOE )=50.381 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=837.849 E(kin)=344.357 temperature=429.463 | | Etotal =493.492 grad(E)=66.483 E(BOND)=148.599 E(ANGL)=190.442 | | E(IMPR)=51.527 E(VDW )=25.821 E(CDIH)=9.045 E(NOE )=68.059 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.954363 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=843.306 E(kin)=344.357 temperature=429.463 | | Etotal =498.949 grad(E)=66.492 E(BOND)=148.599 E(ANGL)=190.442 | | E(IMPR)=51.527 E(VDW )=31.278 E(CDIH)=9.045 E(NOE )=68.059 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=746.356 E(kin)=323.612 temperature=403.591 | | Etotal =422.745 grad(E)=59.544 E(BOND)=114.486 E(ANGL)=170.454 | | E(IMPR)=35.403 E(VDW )=28.011 E(CDIH)=13.707 E(NOE )=60.684 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00898 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=751.179 E(kin)=323.612 temperature=403.591 | | Etotal =427.567 grad(E)=59.565 E(BOND)=114.486 E(ANGL)=170.454 | | E(IMPR)=35.403 E(VDW )=32.834 E(CDIH)=13.707 E(NOE )=60.684 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=681.723 E(kin)=276.493 temperature=344.827 | | Etotal =405.230 grad(E)=59.716 E(BOND)=97.804 E(ANGL)=163.001 | | E(IMPR)=43.434 E(VDW )=22.018 E(CDIH)=12.669 E(NOE )=66.303 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985221 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=685.003 E(kin)=276.493 temperature=344.827 | | Etotal =408.510 grad(E)=59.713 E(BOND)=97.804 E(ANGL)=163.001 | | E(IMPR)=43.434 E(VDW )=25.298 E(CDIH)=12.669 E(NOE )=66.303 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=605.092 E(kin)=228.597 temperature=285.094 | | Etotal =376.495 grad(E)=58.253 E(BOND)=88.920 E(ANGL)=143.249 | | E(IMPR)=42.352 E(VDW )=25.259 E(CDIH)=8.312 E(NOE )=68.403 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.950312 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=607.905 E(kin)=228.597 temperature=285.094 | | Etotal =379.308 grad(E)=58.291 E(BOND)=88.920 E(ANGL)=143.249 | | E(IMPR)=42.352 E(VDW )=28.073 E(CDIH)=8.312 E(NOE )=68.403 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=511.327 E(kin)=200.494 temperature=250.045 | | Etotal =310.833 grad(E)=52.019 E(BOND)=75.469 E(ANGL)=113.968 | | E(IMPR)=30.815 E(VDW )=19.339 E(CDIH)=10.964 E(NOE )=60.278 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00018 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=512.197 E(kin)=200.494 temperature=250.045 | | Etotal =311.703 grad(E)=52.043 E(BOND)=75.469 E(ANGL)=113.968 | | E(IMPR)=30.815 E(VDW )=20.210 E(CDIH)=10.964 E(NOE )=60.278 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=434.415 E(kin)=152.135 temperature=189.734 | | Etotal =282.280 grad(E)=46.063 E(BOND)=54.576 E(ANGL)=106.320 | | E(IMPR)=29.539 E(VDW )=10.216 E(CDIH)=16.953 E(NOE )=64.676 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948671 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=434.446 E(kin)=152.135 temperature=189.734 | | Etotal =282.311 grad(E)=46.066 E(BOND)=54.576 E(ANGL)=106.320 | | E(IMPR)=29.539 E(VDW )=10.247 E(CDIH)=16.953 E(NOE )=64.676 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.819 E(kin)=116.457 temperature=145.238 | | Etotal =228.363 grad(E)=40.559 E(BOND)=53.246 E(ANGL)=73.272 | | E(IMPR)=20.304 E(VDW )=10.195 E(CDIH)=14.957 E(NOE )=56.390 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968255 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=343.237 E(kin)=116.457 temperature=145.238 | | Etotal =226.780 grad(E)=40.575 E(BOND)=53.246 E(ANGL)=73.272 | | E(IMPR)=20.304 E(VDW )=8.612 E(CDIH)=14.957 E(NOE )=56.390 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.415 E(kin)=77.798 temperature=97.026 | | Etotal =184.617 grad(E)=33.673 E(BOND)=31.240 E(ANGL)=61.083 | | E(IMPR)=16.654 E(VDW )=4.031 E(CDIH)=12.946 E(NOE )=58.664 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970259 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =135.637 grad(E)=3.213 E(BOND)=4.784 E(ANGL)=23.867 | | E(IMPR)=4.600 E(VDW )=31.161 E(CDIH)=10.794 E(NOE )=60.430 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =129.993 grad(E)=1.354 E(BOND)=4.490 E(ANGL)=21.941 | | E(IMPR)=3.580 E(VDW )=28.396 E(CDIH)=9.494 E(NOE )=62.092 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =127.662 grad(E)=1.677 E(BOND)=5.065 E(ANGL)=21.747 | | E(IMPR)=3.542 E(VDW )=26.019 E(CDIH)=9.714 E(NOE )=61.575 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =124.914 grad(E)=1.690 E(BOND)=5.109 E(ANGL)=20.824 | | E(IMPR)=3.538 E(VDW )=23.772 E(CDIH)=10.390 E(NOE )=61.280 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =123.023 grad(E)=1.601 E(BOND)=4.914 E(ANGL)=20.176 | | E(IMPR)=3.367 E(VDW )=23.141 E(CDIH)=10.767 E(NOE )=60.659 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =121.319 grad(E)=0.976 E(BOND)=4.437 E(ANGL)=20.241 | | E(IMPR)=3.435 E(VDW )=22.042 E(CDIH)=10.725 E(NOE )=60.440 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =120.236 grad(E)=1.312 E(BOND)=4.035 E(ANGL)=19.694 | | E(IMPR)=3.385 E(VDW )=21.234 E(CDIH)=10.477 E(NOE )=61.411 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =118.631 grad(E)=1.927 E(BOND)=4.012 E(ANGL)=19.466 | | E(IMPR)=3.293 E(VDW )=20.045 E(CDIH)=9.950 E(NOE )=61.865 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =117.204 grad(E)=1.432 E(BOND)=3.977 E(ANGL)=19.333 | | E(IMPR)=3.114 E(VDW )=19.166 E(CDIH)=10.400 E(NOE )=61.214 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =116.140 grad(E)=0.809 E(BOND)=4.166 E(ANGL)=19.004 | | E(IMPR)=3.191 E(VDW )=18.555 E(CDIH)=10.781 E(NOE )=60.441 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =115.558 grad(E)=0.819 E(BOND)=4.073 E(ANGL)=18.572 | | E(IMPR)=3.103 E(VDW )=18.148 E(CDIH)=10.611 E(NOE )=61.050 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =115.086 grad(E)=0.421 E(BOND)=3.970 E(ANGL)=18.888 | | E(IMPR)=3.029 E(VDW )=17.491 E(CDIH)=10.199 E(NOE )=61.509 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0001 ----------------------- | Etotal =114.783 grad(E)=0.703 E(BOND)=3.816 E(ANGL)=19.302 | | E(IMPR)=3.184 E(VDW )=17.321 E(CDIH)=10.198 E(NOE )=60.962 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =114.324 grad(E)=0.460 E(BOND)=3.775 E(ANGL)=19.737 | | E(IMPR)=3.210 E(VDW )=17.034 E(CDIH)=10.226 E(NOE )=60.340 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.945 grad(E)=0.618 E(BOND)=3.836 E(ANGL)=19.554 | | E(IMPR)=3.224 E(VDW )=17.021 E(CDIH)=10.318 E(NOE )=59.993 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =113.588 grad(E)=0.479 E(BOND)=3.868 E(ANGL)=19.219 | | E(IMPR)=3.436 E(VDW )=16.800 E(CDIH)=10.675 E(NOE )=59.589 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =113.159 grad(E)=0.629 E(BOND)=3.991 E(ANGL)=18.837 | | E(IMPR)=3.514 E(VDW )=16.755 E(CDIH)=10.804 E(NOE )=59.257 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.807 grad(E)=0.695 E(BOND)=3.825 E(ANGL)=18.786 | | E(IMPR)=3.449 E(VDW )=16.741 E(CDIH)=10.519 E(NOE )=59.488 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =112.429 grad(E)=0.667 E(BOND)=3.597 E(ANGL)=19.006 | | E(IMPR)=3.373 E(VDW )=16.325 E(CDIH)=10.432 E(NOE )=59.696 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.130 grad(E)=0.371 E(BOND)=3.688 E(ANGL)=19.141 | | E(IMPR)=3.461 E(VDW )=16.299 E(CDIH)=10.631 E(NOE )=58.910 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =111.800 grad(E)=0.660 E(BOND)=3.747 E(ANGL)=19.200 | | E(IMPR)=3.358 E(VDW )=16.352 E(CDIH)=10.565 E(NOE )=58.577 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =111.344 grad(E)=0.826 E(BOND)=4.020 E(ANGL)=18.525 | | E(IMPR)=3.548 E(VDW )=16.299 E(CDIH)=10.548 E(NOE )=58.405 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =110.876 grad(E)=0.685 E(BOND)=4.015 E(ANGL)=18.163 | | E(IMPR)=3.524 E(VDW )=16.104 E(CDIH)=10.779 E(NOE )=58.291 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =110.505 grad(E)=0.450 E(BOND)=3.804 E(ANGL)=18.246 | | E(IMPR)=3.383 E(VDW )=16.039 E(CDIH)=10.644 E(NOE )=58.389 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.320 grad(E)=0.373 E(BOND)=3.687 E(ANGL)=18.199 | | E(IMPR)=3.266 E(VDW )=16.038 E(CDIH)=10.552 E(NOE )=58.578 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.213 grad(E)=0.296 E(BOND)=3.557 E(ANGL)=18.329 | | E(IMPR)=3.295 E(VDW )=16.067 E(CDIH)=10.442 E(NOE )=58.523 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =110.118 grad(E)=0.308 E(BOND)=3.655 E(ANGL)=18.322 | | E(IMPR)=3.281 E(VDW )=16.075 E(CDIH)=10.388 E(NOE )=58.397 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.009 grad(E)=0.442 E(BOND)=3.717 E(ANGL)=18.261 | | E(IMPR)=3.307 E(VDW )=15.996 E(CDIH)=10.527 E(NOE )=58.200 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =109.881 grad(E)=0.388 E(BOND)=3.641 E(ANGL)=18.398 | | E(IMPR)=3.253 E(VDW )=15.839 E(CDIH)=10.715 E(NOE )=58.035 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.744 grad(E)=0.285 E(BOND)=3.470 E(ANGL)=18.272 | | E(IMPR)=3.320 E(VDW )=15.765 E(CDIH)=10.830 E(NOE )=58.087 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =109.590 grad(E)=0.373 E(BOND)=3.550 E(ANGL)=18.273 | | E(IMPR)=3.397 E(VDW )=15.657 E(CDIH)=11.030 E(NOE )=57.683 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.418 grad(E)=0.562 E(BOND)=3.589 E(ANGL)=18.152 | | E(IMPR)=3.475 E(VDW )=15.894 E(CDIH)=11.078 E(NOE )=57.230 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =109.261 grad(E)=0.454 E(BOND)=3.699 E(ANGL)=18.224 | | E(IMPR)=3.445 E(VDW )=15.760 E(CDIH)=10.924 E(NOE )=57.209 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =109.122 grad(E)=0.375 E(BOND)=3.638 E(ANGL)=18.266 | | E(IMPR)=3.390 E(VDW )=15.721 E(CDIH)=10.744 E(NOE )=57.363 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =108.940 grad(E)=0.432 E(BOND)=3.480 E(ANGL)=18.321 | | E(IMPR)=3.329 E(VDW )=15.552 E(CDIH)=10.659 E(NOE )=57.599 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =108.781 grad(E)=0.517 E(BOND)=3.480 E(ANGL)=18.350 | | E(IMPR)=3.266 E(VDW )=15.370 E(CDIH)=10.625 E(NOE )=57.689 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =108.633 grad(E)=0.329 E(BOND)=3.591 E(ANGL)=18.080 | | E(IMPR)=3.247 E(VDW )=15.354 E(CDIH)=10.596 E(NOE )=57.766 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =108.547 grad(E)=0.289 E(BOND)=3.617 E(ANGL)=17.929 | | E(IMPR)=3.262 E(VDW )=15.292 E(CDIH)=10.642 E(NOE )=57.804 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =108.437 grad(E)=0.361 E(BOND)=3.608 E(ANGL)=17.875 | | E(IMPR)=3.250 E(VDW )=15.408 E(CDIH)=10.673 E(NOE )=57.623 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =108.334 grad(E)=0.221 E(BOND)=3.621 E(ANGL)=17.871 | | E(IMPR)=3.246 E(VDW )=15.243 E(CDIH)=10.798 E(NOE )=57.556 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.096 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.096 E(NOE)= 42.279 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.842793E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.538 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.527 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.175 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.587 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.718 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.71750 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.364862E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.486 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.486370 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.386 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.386033 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_32.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_32.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 33.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 185889949. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.06497 0.11605 0.09778 ang. mom. [amu A/ps] : 10853.67508 30729.18274 100302.67542 kin. ener. [Kcal/mol] : 0.87597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1625.809 E(kin)=846.281 temperature=1055.435 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1925.807 E(kin)=776.180 temperature=968.008 | | Etotal =1149.628 grad(E)=59.781 E(BOND)=231.336 E(ANGL)=350.654 | | E(IMPR)=107.666 E(VDW )=11.348 E(CDIH)=143.891 E(NOE )=304.732 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1829.485 E(kin)=823.348 temperature=1026.834 | | Etotal =1006.137 grad(E)=55.205 E(BOND)=203.901 E(ANGL)=368.514 | | E(IMPR)=91.130 E(VDW )=12.674 E(CDIH)=94.334 E(NOE )=235.585 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1770.832 E(kin)=796.636 temperature=993.521 | | Etotal =974.196 grad(E)=57.438 E(BOND)=197.992 E(ANGL)=403.635 | | E(IMPR)=87.134 E(VDW )=14.075 E(CDIH)=90.839 E(NOE )=180.520 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1696.011 E(kin)=821.534 temperature=1024.572 | | Etotal =874.477 grad(E)=54.641 E(BOND)=192.433 E(ANGL)=290.781 | | E(IMPR)=89.776 E(VDW )=16.721 E(CDIH)=104.926 E(NOE )=179.840 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1695.173 E(kin)=802.768 temperature=1001.168 | | Etotal =892.405 grad(E)=53.935 E(BOND)=208.059 E(ANGL)=332.380 | | E(IMPR)=65.081 E(VDW )=18.246 E(CDIH)=115.644 E(NOE )=152.994 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1666.836 E(kin)=802.830 temperature=1001.245 | | Etotal =864.006 grad(E)=52.759 E(BOND)=167.604 E(ANGL)=349.804 | | E(IMPR)=77.492 E(VDW )=21.597 E(CDIH)=97.037 E(NOE )=150.471 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1648.158 E(kin)=820.338 temperature=1023.081 | | Etotal =827.820 grad(E)=53.179 E(BOND)=187.762 E(ANGL)=316.160 | | E(IMPR)=70.624 E(VDW )=25.461 E(CDIH)=82.354 E(NOE )=145.460 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1680.585 E(kin)=843.529 temperature=1052.003 | | Etotal =837.056 grad(E)=53.371 E(BOND)=194.888 E(ANGL)=341.752 | | E(IMPR)=93.913 E(VDW )=28.694 E(CDIH)=61.644 E(NOE )=116.165 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1630.254 E(kin)=794.161 temperature=990.433 | | Etotal =836.094 grad(E)=52.261 E(BOND)=180.717 E(ANGL)=398.422 | | E(IMPR)=84.165 E(VDW )=28.837 E(CDIH)=68.844 E(NOE )=75.108 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1640.871 E(kin)=821.450 temperature=1024.466 | | Etotal =819.422 grad(E)=52.873 E(BOND)=172.461 E(ANGL)=367.347 | | E(IMPR)=106.364 E(VDW )=28.152 E(CDIH)=58.350 E(NOE )=86.748 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1604.285 E(kin)=798.605 temperature=995.976 | | Etotal =805.679 grad(E)=54.258 E(BOND)=174.685 E(ANGL)=399.218 | | E(IMPR)=103.662 E(VDW )=26.770 E(CDIH)=41.543 E(NOE )=59.802 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1624.481 E(kin)=839.506 temperature=1046.985 | | Etotal =784.975 grad(E)=51.281 E(BOND)=153.620 E(ANGL)=388.053 | | E(IMPR)=94.829 E(VDW )=25.495 E(CDIH)=41.275 E(NOE )=81.703 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1603.061 E(kin)=803.770 temperature=1002.417 | | Etotal =799.291 grad(E)=52.067 E(BOND)=181.859 E(ANGL)=395.181 | | E(IMPR)=98.331 E(VDW )=22.225 E(CDIH)=33.175 E(NOE )=68.520 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1540.631 E(kin)=816.491 temperature=1018.283 | | Etotal =724.139 grad(E)=51.944 E(BOND)=178.037 E(ANGL)=355.563 | | E(IMPR)=88.240 E(VDW )=19.743 E(CDIH)=34.344 E(NOE )=48.212 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1500.342 E(kin)=820.932 temperature=1023.821 | | Etotal =679.410 grad(E)=50.484 E(BOND)=159.724 E(ANGL)=350.596 | | E(IMPR)=76.517 E(VDW )=17.420 E(CDIH)=37.029 E(NOE )=38.124 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1489.869 E(kin)=800.375 temperature=998.183 | | Etotal =689.494 grad(E)=50.757 E(BOND)=162.982 E(ANGL)=338.971 | | E(IMPR)=93.671 E(VDW )=17.523 E(CDIH)=44.877 E(NOE )=31.469 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1462.088 E(kin)=826.173 temperature=1030.357 | | Etotal =635.915 grad(E)=49.762 E(BOND)=143.072 E(ANGL)=326.072 | | E(IMPR)=81.984 E(VDW )=18.551 E(CDIH)=45.552 E(NOE )=20.683 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1447.822 E(kin)=791.159 temperature=986.689 | | Etotal =656.663 grad(E)=53.175 E(BOND)=168.680 E(ANGL)=327.339 | | E(IMPR)=81.614 E(VDW )=22.404 E(CDIH)=35.663 E(NOE )=20.962 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1526.386 E(kin)=808.338 temperature=1008.115 | | Etotal =718.047 grad(E)=52.584 E(BOND)=184.705 E(ANGL)=362.580 | | E(IMPR)=78.484 E(VDW )=25.989 E(CDIH)=35.565 E(NOE )=30.725 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1528.322 E(kin)=837.602 temperature=1044.611 | | Etotal =690.720 grad(E)=53.505 E(BOND)=214.210 E(ANGL)=297.473 | | E(IMPR)=86.527 E(VDW )=28.824 E(CDIH)=38.544 E(NOE )=25.142 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1530.114 E(kin)=765.833 temperature=955.105 | | Etotal =764.281 grad(E)=55.637 E(BOND)=196.948 E(ANGL)=361.383 | | E(IMPR)=90.892 E(VDW )=27.443 E(CDIH)=63.086 E(NOE )=24.529 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1536.944 E(kin)=808.081 temperature=1007.795 | | Etotal =728.863 grad(E)=53.159 E(BOND)=200.147 E(ANGL)=344.604 | | E(IMPR)=75.465 E(VDW )=27.950 E(CDIH)=47.148 E(NOE )=33.550 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1520.485 E(kin)=807.412 temperature=1006.960 | | Etotal =713.072 grad(E)=52.605 E(BOND)=176.164 E(ANGL)=354.961 | | E(IMPR)=82.427 E(VDW )=25.905 E(CDIH)=46.809 E(NOE )=26.807 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1537.222 E(kin)=771.264 temperature=961.877 | | Etotal =765.958 grad(E)=56.061 E(BOND)=206.873 E(ANGL)=364.267 | | E(IMPR)=97.360 E(VDW )=26.120 E(CDIH)=50.540 E(NOE )=20.798 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1496.483 E(kin)=833.996 temperature=1040.113 | | Etotal =662.488 grad(E)=54.749 E(BOND)=180.018 E(ANGL)=316.620 | | E(IMPR)=73.898 E(VDW )=25.052 E(CDIH)=45.061 E(NOE )=21.838 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1545.222 E(kin)=852.487 temperature=1063.175 | | Etotal =692.735 grad(E)=52.572 E(BOND)=177.843 E(ANGL)=326.072 | | E(IMPR)=67.101 E(VDW )=26.724 E(CDIH)=54.196 E(NOE )=40.799 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1528.278 E(kin)=816.303 temperature=1018.048 | | Etotal =711.975 grad(E)=52.596 E(BOND)=189.637 E(ANGL)=342.644 | | E(IMPR)=87.111 E(VDW )=23.538 E(CDIH)=43.065 E(NOE )=25.979 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1558.577 E(kin)=758.163 temperature=945.539 | | Etotal =800.414 grad(E)=56.851 E(BOND)=218.446 E(ANGL)=414.915 | | E(IMPR)=75.423 E(VDW )=23.980 E(CDIH)=40.211 E(NOE )=27.440 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1535.739 E(kin)=802.148 temperature=1000.394 | | Etotal =733.591 grad(E)=54.256 E(BOND)=184.431 E(ANGL)=363.662 | | E(IMPR)=109.763 E(VDW )=23.890 E(CDIH)=29.851 E(NOE )=21.994 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1529.353 E(kin)=786.916 temperature=981.398 | | Etotal =742.437 grad(E)=55.265 E(BOND)=212.191 E(ANGL)=357.210 | | E(IMPR)=92.729 E(VDW )=25.392 E(CDIH)=28.694 E(NOE )=26.222 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1565.660 E(kin)=809.610 temperature=1009.701 | | Etotal =756.049 grad(E)=57.382 E(BOND)=212.400 E(ANGL)=373.546 | | E(IMPR)=89.641 E(VDW )=23.708 E(CDIH)=28.006 E(NOE )=28.749 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1528.530 E(kin)=779.900 temperature=972.648 | | Etotal =748.630 grad(E)=57.403 E(BOND)=211.627 E(ANGL)=337.790 | | E(IMPR)=109.549 E(VDW )=20.154 E(CDIH)=27.613 E(NOE )=41.896 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1501.527 E(kin)=780.896 temperature=973.890 | | Etotal =720.631 grad(E)=58.134 E(BOND)=209.893 E(ANGL)=359.745 | | E(IMPR)=90.742 E(VDW )=18.271 E(CDIH)=23.703 E(NOE )=18.275 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1505.692 E(kin)=795.706 temperature=992.361 | | Etotal =709.986 grad(E)=55.252 E(BOND)=204.301 E(ANGL)=330.390 | | E(IMPR)=100.840 E(VDW )=19.656 E(CDIH)=34.933 E(NOE )=19.866 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1546.879 E(kin)=841.333 temperature=1049.264 | | Etotal =705.546 grad(E)=56.335 E(BOND)=193.769 E(ANGL)=325.391 | | E(IMPR)=110.377 E(VDW )=24.001 E(CDIH)=36.313 E(NOE )=15.694 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1514.704 E(kin)=803.887 temperature=1002.563 | | Etotal =710.818 grad(E)=55.388 E(BOND)=201.722 E(ANGL)=338.722 | | E(IMPR)=71.127 E(VDW )=27.731 E(CDIH)=45.920 E(NOE )=25.597 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1534.301 E(kin)=769.308 temperature=959.439 | | Etotal =764.992 grad(E)=56.100 E(BOND)=217.834 E(ANGL)=364.758 | | E(IMPR)=83.123 E(VDW )=28.568 E(CDIH)=44.599 E(NOE )=26.111 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1563.444 E(kin)=848.021 temperature=1057.605 | | Etotal =715.423 grad(E)=53.561 E(BOND)=216.362 E(ANGL)=319.941 | | E(IMPR)=76.895 E(VDW )=30.244 E(CDIH)=45.561 E(NOE )=26.419 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1564.066 E(kin)=778.210 temperature=970.540 | | Etotal =785.857 grad(E)=57.387 E(BOND)=221.012 E(ANGL)=354.721 | | E(IMPR)=86.085 E(VDW )=29.534 E(CDIH)=48.501 E(NOE )=46.004 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1573.127 E(kin)=774.224 temperature=965.569 | | Etotal =798.903 grad(E)=56.492 E(BOND)=201.253 E(ANGL)=411.603 | | E(IMPR)=78.035 E(VDW )=23.623 E(CDIH)=54.653 E(NOE )=29.737 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1554.869 E(kin)=756.809 temperature=943.851 | | Etotal =798.060 grad(E)=59.309 E(BOND)=237.746 E(ANGL)=367.972 | | E(IMPR)=90.609 E(VDW )=19.329 E(CDIH)=53.005 E(NOE )=29.399 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1541.000 E(kin)=798.771 temperature=996.182 | | Etotal =742.229 grad(E)=56.634 E(BOND)=214.891 E(ANGL)=380.112 | | E(IMPR)=71.903 E(VDW )=20.242 E(CDIH)=44.175 E(NOE )=10.907 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1549.784 E(kin)=818.658 temperature=1020.985 | | Etotal =731.126 grad(E)=56.428 E(BOND)=211.796 E(ANGL)=340.349 | | E(IMPR)=73.720 E(VDW )=22.628 E(CDIH)=55.504 E(NOE )=27.129 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1584.282 E(kin)=818.462 temperature=1020.740 | | Etotal =765.821 grad(E)=54.539 E(BOND)=201.423 E(ANGL)=375.986 | | E(IMPR)=80.781 E(VDW )=26.371 E(CDIH)=56.385 E(NOE )=24.875 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1611.853 E(kin)=790.138 temperature=985.416 | | Etotal =821.715 grad(E)=60.434 E(BOND)=228.917 E(ANGL)=362.956 | | E(IMPR)=95.631 E(VDW )=28.012 E(CDIH)=65.940 E(NOE )=40.258 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1577.579 E(kin)=811.802 temperature=1012.434 | | Etotal =765.777 grad(E)=55.733 E(BOND)=195.976 E(ANGL)=358.512 | | E(IMPR)=115.730 E(VDW )=29.148 E(CDIH)=52.012 E(NOE )=14.397 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1560.442 E(kin)=754.693 temperature=941.211 | | Etotal =805.749 grad(E)=59.385 E(BOND)=245.421 E(ANGL)=373.925 | | E(IMPR)=93.333 E(VDW )=33.285 E(CDIH)=43.290 E(NOE )=16.495 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1596.608 E(kin)=805.730 temperature=1004.862 | | Etotal =790.877 grad(E)=56.547 E(BOND)=221.112 E(ANGL)=351.593 | | E(IMPR)=91.614 E(VDW )=39.772 E(CDIH)=54.977 E(NOE )=31.809 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1624.059 E(kin)=813.678 temperature=1014.774 | | Etotal =810.382 grad(E)=58.818 E(BOND)=247.940 E(ANGL)=352.499 | | E(IMPR)=87.191 E(VDW )=48.009 E(CDIH)=64.375 E(NOE )=10.369 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1613.971 E(kin)=842.138 temperature=1050.268 | | Etotal =771.833 grad(E)=54.861 E(BOND)=204.023 E(ANGL)=343.259 | | E(IMPR)=86.777 E(VDW )=47.559 E(CDIH)=57.447 E(NOE )=32.766 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1608.051 E(kin)=848.057 temperature=1057.650 | | Etotal =759.993 grad(E)=57.269 E(BOND)=192.800 E(ANGL)=341.213 | | E(IMPR)=96.066 E(VDW )=44.488 E(CDIH)=67.558 E(NOE )=17.868 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1614.727 E(kin)=764.641 temperature=953.618 | | Etotal =850.086 grad(E)=60.294 E(BOND)=229.253 E(ANGL)=399.392 | | E(IMPR)=90.699 E(VDW )=43.647 E(CDIH)=59.326 E(NOE )=27.768 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1558.490 E(kin)=843.560 temperature=1052.041 | | Etotal =714.930 grad(E)=53.064 E(BOND)=180.527 E(ANGL)=351.685 | | E(IMPR)=81.987 E(VDW )=39.590 E(CDIH)=41.509 E(NOE )=19.631 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1533.187 E(kin)=811.727 temperature=1012.341 | | Etotal =721.460 grad(E)=55.137 E(BOND)=199.406 E(ANGL)=334.729 | | E(IMPR)=82.687 E(VDW )=35.626 E(CDIH)=45.402 E(NOE )=23.609 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1514.255 E(kin)=804.690 temperature=1003.565 | | Etotal =709.565 grad(E)=56.125 E(BOND)=213.612 E(ANGL)=296.984 | | E(IMPR)=93.340 E(VDW )=30.989 E(CDIH)=54.669 E(NOE )=19.972 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1549.462 E(kin)=791.782 temperature=987.467 | | Etotal =757.680 grad(E)=55.437 E(BOND)=200.207 E(ANGL)=351.198 | | E(IMPR)=100.319 E(VDW )=27.812 E(CDIH)=55.439 E(NOE )=22.706 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1580.658 E(kin)=775.164 temperature=966.741 | | Etotal =805.494 grad(E)=59.004 E(BOND)=206.096 E(ANGL)=395.800 | | E(IMPR)=111.650 E(VDW )=28.879 E(CDIH)=41.701 E(NOE )=21.368 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1607.802 E(kin)=743.186 temperature=926.860 | | Etotal =864.617 grad(E)=60.449 E(BOND)=243.820 E(ANGL)=415.421 | | E(IMPR)=79.296 E(VDW )=31.064 E(CDIH)=44.826 E(NOE )=50.191 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1626.968 E(kin)=781.464 temperature=974.599 | | Etotal =845.504 grad(E)=61.325 E(BOND)=231.744 E(ANGL)=405.768 | | E(IMPR)=97.077 E(VDW )=33.427 E(CDIH)=47.403 E(NOE )=30.084 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1599.297 E(kin)=776.362 temperature=968.235 | | Etotal =822.936 grad(E)=61.487 E(BOND)=253.239 E(ANGL)=374.628 | | E(IMPR)=121.545 E(VDW )=32.391 E(CDIH)=30.528 E(NOE )=10.605 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1602.376 E(kin)=809.297 temperature=1009.311 | | Etotal =793.079 grad(E)=59.478 E(BOND)=240.985 E(ANGL)=355.724 | | E(IMPR)=96.559 E(VDW )=31.229 E(CDIH)=44.208 E(NOE )=24.374 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1627.797 E(kin)=841.853 temperature=1049.913 | | Etotal =785.944 grad(E)=55.817 E(BOND)=203.728 E(ANGL)=396.742 | | E(IMPR)=82.053 E(VDW )=28.436 E(CDIH)=42.790 E(NOE )=32.195 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1610.284 E(kin)=833.872 temperature=1039.959 | | Etotal =776.412 grad(E)=57.846 E(BOND)=218.852 E(ANGL)=364.164 | | E(IMPR)=98.880 E(VDW )=25.742 E(CDIH)=27.127 E(NOE )=41.646 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1594.930 E(kin)=810.803 temperature=1011.188 | | Etotal =784.127 grad(E)=58.579 E(BOND)=237.601 E(ANGL)=389.842 | | E(IMPR)=72.185 E(VDW )=26.767 E(CDIH)=38.903 E(NOE )=18.828 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1571.391 E(kin)=814.868 temperature=1016.258 | | Etotal =756.524 grad(E)=57.341 E(BOND)=236.457 E(ANGL)=344.860 | | E(IMPR)=81.565 E(VDW )=28.565 E(CDIH)=39.107 E(NOE )=25.970 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1581.222 E(kin)=771.455 temperature=962.117 | | Etotal =809.766 grad(E)=59.304 E(BOND)=219.335 E(ANGL)=386.163 | | E(IMPR)=96.825 E(VDW )=28.732 E(CDIH)=45.910 E(NOE )=32.802 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1617.541 E(kin)=762.952 temperature=951.511 | | Etotal =854.589 grad(E)=61.927 E(BOND)=269.332 E(ANGL)=374.295 | | E(IMPR)=91.539 E(VDW )=28.991 E(CDIH)=61.509 E(NOE )=28.923 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1562.673 E(kin)=818.880 temperature=1021.262 | | Etotal =743.793 grad(E)=56.468 E(BOND)=215.033 E(ANGL)=351.465 | | E(IMPR)=68.578 E(VDW )=25.650 E(CDIH)=52.910 E(NOE )=30.157 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1563.319 E(kin)=798.354 temperature=995.663 | | Etotal =764.965 grad(E)=57.058 E(BOND)=226.910 E(ANGL)=358.016 | | E(IMPR)=81.367 E(VDW )=22.722 E(CDIH)=34.960 E(NOE )=40.990 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1602.436 E(kin)=765.609 temperature=954.825 | | Etotal =836.827 grad(E)=60.205 E(BOND)=253.955 E(ANGL)=389.425 | | E(IMPR)=111.035 E(VDW )=20.005 E(CDIH)=39.075 E(NOE )=23.332 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1627.040 E(kin)=816.436 temperature=1018.214 | | Etotal =810.604 grad(E)=58.950 E(BOND)=258.067 E(ANGL)=350.877 | | E(IMPR)=101.967 E(VDW )=20.672 E(CDIH)=48.414 E(NOE )=30.607 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1646.567 E(kin)=808.096 temperature=1007.813 | | Etotal =838.471 grad(E)=59.769 E(BOND)=252.783 E(ANGL)=380.059 | | E(IMPR)=92.713 E(VDW )=19.405 E(CDIH)=46.362 E(NOE )=47.149 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1592.421 E(kin)=785.796 temperature=980.002 | | Etotal =806.625 grad(E)=57.290 E(BOND)=225.202 E(ANGL)=403.101 | | E(IMPR)=87.024 E(VDW )=19.114 E(CDIH)=32.548 E(NOE )=39.636 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1613.491 E(kin)=811.121 temperature=1011.586 | | Etotal =802.369 grad(E)=61.790 E(BOND)=226.461 E(ANGL)=374.504 | | E(IMPR)=87.159 E(VDW )=19.707 E(CDIH)=33.789 E(NOE )=60.749 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1572.103 E(kin)=768.119 temperature=957.955 | | Etotal =803.984 grad(E)=59.113 E(BOND)=254.710 E(ANGL)=366.478 | | E(IMPR)=99.512 E(VDW )=19.190 E(CDIH)=30.243 E(NOE )=33.851 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1543.330 E(kin)=791.203 temperature=986.745 | | Etotal =752.127 grad(E)=58.131 E(BOND)=236.237 E(ANGL)=339.396 | | E(IMPR)=75.854 E(VDW )=17.226 E(CDIH)=46.083 E(NOE )=37.330 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1583.912 E(kin)=803.043 temperature=1001.511 | | Etotal =780.869 grad(E)=60.268 E(BOND)=209.926 E(ANGL)=380.475 | | E(IMPR)=91.755 E(VDW )=16.812 E(CDIH)=44.668 E(NOE )=37.233 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1604.752 E(kin)=800.182 temperature=997.942 | | Etotal =804.570 grad(E)=59.334 E(BOND)=235.222 E(ANGL)=399.974 | | E(IMPR)=92.816 E(VDW )=15.848 E(CDIH)=51.098 E(NOE )=9.612 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1630.558 E(kin)=839.911 temperature=1047.490 | | Etotal =790.647 grad(E)=58.501 E(BOND)=210.101 E(ANGL)=377.946 | | E(IMPR)=113.644 E(VDW )=16.028 E(CDIH)=63.486 E(NOE )=9.442 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1615.692 E(kin)=793.949 temperature=990.169 | | Etotal =821.742 grad(E)=62.248 E(BOND)=248.462 E(ANGL)=383.573 | | E(IMPR)=94.089 E(VDW )=15.507 E(CDIH)=63.674 E(NOE )=16.438 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1645.823 E(kin)=781.442 temperature=974.571 | | Etotal =864.381 grad(E)=66.754 E(BOND)=289.284 E(ANGL)=378.768 | | E(IMPR)=79.953 E(VDW )=14.341 E(CDIH)=72.520 E(NOE )=29.516 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1651.272 E(kin)=792.561 temperature=988.438 | | Etotal =858.711 grad(E)=64.700 E(BOND)=285.265 E(ANGL)=355.331 | | E(IMPR)=103.008 E(VDW )=14.509 E(CDIH)=60.946 E(NOE )=39.653 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1625.954 E(kin)=792.083 temperature=987.842 | | Etotal =833.871 grad(E)=63.211 E(BOND)=246.012 E(ANGL)=410.525 | | E(IMPR)=85.109 E(VDW )=14.770 E(CDIH)=51.667 E(NOE )=25.787 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1597.278 E(kin)=831.209 temperature=1036.638 | | Etotal =766.069 grad(E)=58.806 E(BOND)=204.101 E(ANGL)=367.649 | | E(IMPR)=114.364 E(VDW )=13.285 E(CDIH)=45.328 E(NOE )=21.343 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1585.653 E(kin)=793.263 temperature=989.314 | | Etotal =792.390 grad(E)=62.111 E(BOND)=238.747 E(ANGL)=407.929 | | E(IMPR)=67.064 E(VDW )=12.706 E(CDIH)=42.009 E(NOE )=23.934 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1600.199 E(kin)=770.627 temperature=961.083 | | Etotal =829.572 grad(E)=62.487 E(BOND)=258.167 E(ANGL)=371.982 | | E(IMPR)=100.631 E(VDW )=14.309 E(CDIH)=64.068 E(NOE )=20.414 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1601.078 E(kin)=791.415 temperature=987.009 | | Etotal =809.663 grad(E)=62.708 E(BOND)=221.625 E(ANGL)=386.325 | | E(IMPR)=90.705 E(VDW )=13.814 E(CDIH)=71.392 E(NOE )=25.801 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1613.697 E(kin)=789.530 temperature=984.658 | | Etotal =824.167 grad(E)=63.978 E(BOND)=259.632 E(ANGL)=361.369 | | E(IMPR)=113.894 E(VDW )=15.856 E(CDIH)=48.654 E(NOE )=24.763 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1612.368 E(kin)=808.765 temperature=1008.647 | | Etotal =803.604 grad(E)=61.297 E(BOND)=239.879 E(ANGL)=395.130 | | E(IMPR)=78.919 E(VDW )=15.774 E(CDIH)=37.201 E(NOE )=36.701 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1576.137 E(kin)=808.954 temperature=1008.883 | | Etotal =767.183 grad(E)=60.513 E(BOND)=256.350 E(ANGL)=365.125 | | E(IMPR)=72.406 E(VDW )=15.343 E(CDIH)=25.476 E(NOE )=32.483 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1556.886 E(kin)=843.898 temperature=1052.462 | | Etotal =712.989 grad(E)=57.499 E(BOND)=212.422 E(ANGL)=353.581 | | E(IMPR)=75.069 E(VDW )=16.979 E(CDIH)=22.886 E(NOE )=32.053 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1577.323 E(kin)=762.299 temperature=950.698 | | Etotal =815.023 grad(E)=61.724 E(BOND)=228.433 E(ANGL)=420.009 | | E(IMPR)=90.879 E(VDW )=19.390 E(CDIH)=36.516 E(NOE )=19.797 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1521.327 E(kin)=809.811 temperature=1009.952 | | Etotal =711.516 grad(E)=59.797 E(BOND)=243.963 E(ANGL)=320.249 | | E(IMPR)=81.080 E(VDW )=20.950 E(CDIH)=27.126 E(NOE )=18.148 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1563.003 E(kin)=755.556 temperature=942.288 | | Etotal =807.447 grad(E)=62.927 E(BOND)=221.208 E(ANGL)=446.933 | | E(IMPR)=82.438 E(VDW )=24.747 E(CDIH)=14.886 E(NOE )=17.234 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1555.196 E(kin)=832.618 temperature=1038.395 | | Etotal =722.578 grad(E)=57.476 E(BOND)=235.961 E(ANGL)=339.774 | | E(IMPR)=88.932 E(VDW )=23.045 E(CDIH)=20.725 E(NOE )=14.141 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1557.217 E(kin)=815.840 temperature=1017.470 | | Etotal =741.377 grad(E)=61.495 E(BOND)=258.390 E(ANGL)=330.053 | | E(IMPR)=75.126 E(VDW )=19.413 E(CDIH)=24.738 E(NOE )=33.657 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1550.278 E(kin)=796.611 temperature=993.489 | | Etotal =753.667 grad(E)=61.514 E(BOND)=240.943 E(ANGL)=342.235 | | E(IMPR)=83.181 E(VDW )=20.413 E(CDIH)=22.349 E(NOE )=44.545 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1541.750 E(kin)=773.551 temperature=964.731 | | Etotal =768.199 grad(E)=62.546 E(BOND)=252.868 E(ANGL)=369.862 | | E(IMPR)=76.123 E(VDW )=19.874 E(CDIH)=25.632 E(NOE )=23.838 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1558.417 E(kin)=791.444 temperature=987.046 | | Etotal =766.972 grad(E)=60.560 E(BOND)=217.548 E(ANGL)=398.523 | | E(IMPR)=77.380 E(VDW )=18.637 E(CDIH)=26.621 E(NOE )=28.263 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1546.398 E(kin)=821.345 temperature=1024.336 | | Etotal =725.052 grad(E)=61.164 E(BOND)=237.738 E(ANGL)=350.202 | | E(IMPR)=73.714 E(VDW )=19.895 E(CDIH)=25.381 E(NOE )=18.122 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1534.708 E(kin)=829.693 temperature=1034.748 | | Etotal =705.015 grad(E)=58.785 E(BOND)=253.662 E(ANGL)=298.540 | | E(IMPR)=83.807 E(VDW )=20.540 E(CDIH)=29.770 E(NOE )=18.696 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1574.821 E(kin)=815.141 temperature=1016.599 | | Etotal =759.680 grad(E)=60.196 E(BOND)=225.997 E(ANGL)=389.047 | | E(IMPR)=67.824 E(VDW )=22.312 E(CDIH)=37.723 E(NOE )=16.778 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1576.822 E(kin)=802.176 temperature=1000.429 | | Etotal =774.646 grad(E)=61.527 E(BOND)=226.553 E(ANGL)=375.084 | | E(IMPR)=87.610 E(VDW )=23.967 E(CDIH)=22.629 E(NOE )=38.803 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1564.912 E(kin)=795.342 temperature=991.907 | | Etotal =769.570 grad(E)=63.668 E(BOND)=272.979 E(ANGL)=358.310 | | E(IMPR)=75.035 E(VDW )=23.424 E(CDIH)=14.561 E(NOE )=25.261 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1568.201 E(kin)=772.205 temperature=963.051 | | Etotal =795.997 grad(E)=64.767 E(BOND)=264.711 E(ANGL)=377.987 | | E(IMPR)=89.372 E(VDW )=23.834 E(CDIH)=20.368 E(NOE )=19.723 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1559.442 E(kin)=783.480 temperature=977.113 | | Etotal =775.963 grad(E)=63.813 E(BOND)=254.931 E(ANGL)=365.175 | | E(IMPR)=92.192 E(VDW )=22.185 E(CDIH)=22.014 E(NOE )=19.466 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1549.559 E(kin)=750.642 temperature=936.159 | | Etotal =798.917 grad(E)=65.803 E(BOND)=304.812 E(ANGL)=356.058 | | E(IMPR)=82.738 E(VDW )=19.155 E(CDIH)=15.030 E(NOE )=21.124 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1532.564 E(kin)=803.413 temperature=1001.972 | | Etotal =729.152 grad(E)=63.558 E(BOND)=274.212 E(ANGL)=334.239 | | E(IMPR)=72.205 E(VDW )=16.993 E(CDIH)=19.272 E(NOE )=12.230 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1539.786 E(kin)=788.584 temperature=983.479 | | Etotal =751.202 grad(E)=63.205 E(BOND)=264.603 E(ANGL)=350.122 | | E(IMPR)=76.968 E(VDW )=18.209 E(CDIH)=24.788 E(NOE )=16.512 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1558.389 E(kin)=813.444 temperature=1014.482 | | Etotal =744.946 grad(E)=62.133 E(BOND)=264.188 E(ANGL)=345.101 | | E(IMPR)=64.538 E(VDW )=18.729 E(CDIH)=27.727 E(NOE )=24.663 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1567.189 E(kin)=783.047 temperature=976.573 | | Etotal =784.143 grad(E)=63.290 E(BOND)=263.667 E(ANGL)=360.591 | | E(IMPR)=92.132 E(VDW )=22.153 E(CDIH)=34.402 E(NOE )=11.197 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1590.913 E(kin)=773.749 temperature=964.977 | | Etotal =817.164 grad(E)=62.135 E(BOND)=259.857 E(ANGL)=370.938 | | E(IMPR)=103.824 E(VDW )=24.303 E(CDIH)=28.603 E(NOE )=29.638 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1588.601 E(kin)=768.335 temperature=958.225 | | Etotal =820.266 grad(E)=63.447 E(BOND)=269.862 E(ANGL)=361.035 | | E(IMPR)=96.407 E(VDW )=23.703 E(CDIH)=36.181 E(NOE )=33.078 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1582.510 E(kin)=791.025 temperature=986.522 | | Etotal =791.486 grad(E)=63.995 E(BOND)=244.634 E(ANGL)=410.399 | | E(IMPR)=72.903 E(VDW )=21.474 E(CDIH)=19.463 E(NOE )=22.612 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1572.327 E(kin)=817.341 temperature=1019.342 | | Etotal =754.986 grad(E)=64.248 E(BOND)=260.396 E(ANGL)=344.107 | | E(IMPR)=86.695 E(VDW )=20.900 E(CDIH)=23.610 E(NOE )=19.278 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1574.908 E(kin)=774.280 temperature=965.639 | | Etotal =800.628 grad(E)=65.069 E(BOND)=243.848 E(ANGL)=405.895 | | E(IMPR)=87.012 E(VDW )=21.131 E(CDIH)=23.420 E(NOE )=19.322 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1608.650 E(kin)=792.306 temperature=988.120 | | Etotal =816.344 grad(E)=64.836 E(BOND)=244.456 E(ANGL)=424.296 | | E(IMPR)=76.571 E(VDW )=19.375 E(CDIH)=28.305 E(NOE )=23.341 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1581.275 E(kin)=820.027 temperature=1022.692 | | Etotal =761.248 grad(E)=62.557 E(BOND)=250.755 E(ANGL)=362.616 | | E(IMPR)=79.361 E(VDW )=19.796 E(CDIH)=27.891 E(NOE )=20.829 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1597.145 E(kin)=842.875 temperature=1051.186 | | Etotal =754.270 grad(E)=63.488 E(BOND)=253.167 E(ANGL)=363.406 | | E(IMPR)=68.029 E(VDW )=19.005 E(CDIH)=36.139 E(NOE )=14.524 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1598.718 E(kin)=778.473 temperature=970.869 | | Etotal =820.244 grad(E)=63.702 E(BOND)=263.183 E(ANGL)=396.250 | | E(IMPR)=76.453 E(VDW )=18.421 E(CDIH)=40.343 E(NOE )=25.594 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1612.933 E(kin)=784.971 temperature=978.973 | | Etotal =827.961 grad(E)=63.727 E(BOND)=246.292 E(ANGL)=416.089 | | E(IMPR)=80.717 E(VDW )=17.227 E(CDIH)=39.843 E(NOE )=27.793 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1607.312 E(kin)=858.133 temperature=1070.216 | | Etotal =749.179 grad(E)=61.920 E(BOND)=247.589 E(ANGL)=355.730 | | E(IMPR)=75.297 E(VDW )=17.750 E(CDIH)=33.407 E(NOE )=19.406 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1603.722 E(kin)=797.005 temperature=993.980 | | Etotal =806.717 grad(E)=64.731 E(BOND)=242.860 E(ANGL)=421.628 | | E(IMPR)=79.927 E(VDW )=20.993 E(CDIH)=27.184 E(NOE )=14.125 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1587.155 E(kin)=797.732 temperature=994.887 | | Etotal =789.423 grad(E)=64.816 E(BOND)=267.540 E(ANGL)=371.878 | | E(IMPR)=73.033 E(VDW )=21.413 E(CDIH)=24.640 E(NOE )=30.920 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1597.650 E(kin)=846.771 temperature=1056.046 | | Etotal =750.879 grad(E)=63.325 E(BOND)=269.613 E(ANGL)=336.585 | | E(IMPR)=84.654 E(VDW )=21.209 E(CDIH)=20.869 E(NOE )=17.949 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1583.054 E(kin)=816.313 temperature=1018.061 | | Etotal =766.741 grad(E)=63.483 E(BOND)=243.243 E(ANGL)=399.716 | | E(IMPR)=54.585 E(VDW )=22.405 E(CDIH)=29.286 E(NOE )=17.507 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1590.152 E(kin)=824.366 temperature=1028.104 | | Etotal =765.785 grad(E)=63.721 E(BOND)=246.572 E(ANGL)=376.577 | | E(IMPR)=69.236 E(VDW )=23.283 E(CDIH)=21.729 E(NOE )=28.388 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1578.251 E(kin)=766.899 temperature=956.434 | | Etotal =811.352 grad(E)=68.016 E(BOND)=270.703 E(ANGL)=407.410 | | E(IMPR)=69.632 E(VDW )=21.445 E(CDIH)=24.831 E(NOE )=17.330 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1577.328 E(kin)=845.041 temperature=1053.888 | | Etotal =732.288 grad(E)=64.266 E(BOND)=251.266 E(ANGL)=363.745 | | E(IMPR)=71.256 E(VDW )=18.510 E(CDIH)=18.145 E(NOE )=9.367 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1562.478 E(kin)=786.148 temperature=980.441 | | Etotal =776.330 grad(E)=67.442 E(BOND)=247.513 E(ANGL)=393.306 | | E(IMPR)=77.146 E(VDW )=17.398 E(CDIH)=20.583 E(NOE )=20.384 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1551.113 E(kin)=794.631 temperature=991.019 | | Etotal =756.482 grad(E)=65.049 E(BOND)=269.487 E(ANGL)=346.863 | | E(IMPR)=87.008 E(VDW )=16.818 E(CDIH)=22.114 E(NOE )=14.192 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1561.773 E(kin)=795.093 temperature=991.595 | | Etotal =766.681 grad(E)=64.966 E(BOND)=297.318 E(ANGL)=339.976 | | E(IMPR)=75.438 E(VDW )=17.636 E(CDIH)=26.323 E(NOE )=9.990 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1578.035 E(kin)=790.811 temperature=986.256 | | Etotal =787.224 grad(E)=69.339 E(BOND)=317.182 E(ANGL)=334.814 | | E(IMPR)=72.649 E(VDW )=19.414 E(CDIH)=18.976 E(NOE )=24.189 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1578.741 E(kin)=732.822 temperature=913.936 | | Etotal =845.919 grad(E)=68.333 E(BOND)=316.546 E(ANGL)=376.955 | | E(IMPR)=93.194 E(VDW )=21.320 E(CDIH)=26.648 E(NOE )=11.255 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1583.849 E(kin)=752.340 temperature=938.277 | | Etotal =831.508 grad(E)=70.064 E(BOND)=310.983 E(ANGL)=347.790 | | E(IMPR)=107.361 E(VDW )=21.525 E(CDIH)=25.658 E(NOE )=18.192 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1593.425 E(kin)=813.291 temperature=1014.292 | | Etotal =780.134 grad(E)=65.496 E(BOND)=287.046 E(ANGL)=346.504 | | E(IMPR)=89.166 E(VDW )=19.224 E(CDIH)=21.469 E(NOE )=16.725 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1562.706 E(kin)=827.152 temperature=1031.579 | | Etotal =735.554 grad(E)=63.514 E(BOND)=263.531 E(ANGL)=330.593 | | E(IMPR)=81.076 E(VDW )=19.981 E(CDIH)=20.892 E(NOE )=19.482 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1552.537 E(kin)=824.217 temperature=1027.918 | | Etotal =728.320 grad(E)=63.796 E(BOND)=246.472 E(ANGL)=354.921 | | E(IMPR)=77.030 E(VDW )=21.124 E(CDIH)=18.198 E(NOE )=10.575 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1550.856 E(kin)=786.815 temperature=981.273 | | Etotal =764.041 grad(E)=66.406 E(BOND)=271.958 E(ANGL)=369.243 | | E(IMPR)=80.372 E(VDW )=21.962 E(CDIH)=15.360 E(NOE )=5.146 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1544.937 E(kin)=768.816 temperature=958.825 | | Etotal =776.121 grad(E)=65.062 E(BOND)=299.622 E(ANGL)=332.693 | | E(IMPR)=87.949 E(VDW )=24.181 E(CDIH)=17.589 E(NOE )=14.087 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1562.145 E(kin)=791.607 temperature=987.248 | | Etotal =770.538 grad(E)=62.248 E(BOND)=240.786 E(ANGL)=396.506 | | E(IMPR)=74.143 E(VDW )=24.012 E(CDIH)=27.409 E(NOE )=7.682 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1586.679 E(kin)=787.555 temperature=982.195 | | Etotal =799.124 grad(E)=65.594 E(BOND)=269.924 E(ANGL)=380.359 | | E(IMPR)=86.318 E(VDW )=23.561 E(CDIH)=21.975 E(NOE )=16.988 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1589.061 E(kin)=801.574 temperature=999.679 | | Etotal =787.487 grad(E)=63.985 E(BOND)=270.881 E(ANGL)=368.409 | | E(IMPR)=84.124 E(VDW )=22.293 E(CDIH)=21.736 E(NOE )=20.044 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1589.273 E(kin)=847.953 temperature=1057.520 | | Etotal =741.320 grad(E)=61.915 E(BOND)=262.172 E(ANGL)=335.350 | | E(IMPR)=76.845 E(VDW )=23.448 E(CDIH)=25.226 E(NOE )=18.279 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1582.828 E(kin)=793.433 temperature=989.525 | | Etotal =789.396 grad(E)=62.468 E(BOND)=250.074 E(ANGL)=403.378 | | E(IMPR)=82.255 E(VDW )=22.637 E(CDIH)=23.383 E(NOE )=7.667 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1572.378 E(kin)=814.836 temperature=1016.218 | | Etotal =757.543 grad(E)=63.094 E(BOND)=247.038 E(ANGL)=382.047 | | E(IMPR)=56.609 E(VDW )=19.690 E(CDIH)=29.745 E(NOE )=22.414 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1575.496 E(kin)=790.370 temperature=985.705 | | Etotal =785.127 grad(E)=64.989 E(BOND)=292.378 E(ANGL)=358.503 | | E(IMPR)=68.476 E(VDW )=17.978 E(CDIH)=26.085 E(NOE )=21.707 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1597.027 E(kin)=799.498 temperature=997.090 | | Etotal =797.529 grad(E)=65.434 E(BOND)=281.270 E(ANGL)=363.594 | | E(IMPR)=93.445 E(VDW )=17.102 E(CDIH)=31.341 E(NOE )=10.777 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1570.755 E(kin)=789.499 temperature=984.619 | | Etotal =781.256 grad(E)=64.779 E(BOND)=272.355 E(ANGL)=373.815 | | E(IMPR)=70.745 E(VDW )=17.896 E(CDIH)=26.974 E(NOE )=19.472 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1606.215 E(kin)=831.216 temperature=1036.647 | | Etotal =774.999 grad(E)=61.362 E(BOND)=253.844 E(ANGL)=376.501 | | E(IMPR)=71.103 E(VDW )=20.158 E(CDIH)=36.464 E(NOE )=16.928 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1622.339 E(kin)=800.328 temperature=998.125 | | Etotal =822.010 grad(E)=67.451 E(BOND)=313.590 E(ANGL)=359.977 | | E(IMPR)=70.026 E(VDW )=21.627 E(CDIH)=43.874 E(NOE )=12.917 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1621.612 E(kin)=781.274 temperature=974.362 | | Etotal =840.337 grad(E)=68.556 E(BOND)=313.637 E(ANGL)=377.918 | | E(IMPR)=59.833 E(VDW )=23.038 E(CDIH)=46.581 E(NOE )=19.331 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1628.114 E(kin)=784.873 temperature=978.850 | | Etotal =843.241 grad(E)=66.687 E(BOND)=286.637 E(ANGL)=394.762 | | E(IMPR)=69.456 E(VDW )=22.482 E(CDIH)=40.080 E(NOE )=29.825 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1628.581 E(kin)=803.332 temperature=1001.871 | | Etotal =825.249 grad(E)=67.652 E(BOND)=319.636 E(ANGL)=358.971 | | E(IMPR)=50.391 E(VDW )=23.258 E(CDIH)=44.093 E(NOE )=28.900 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1598.465 E(kin)=827.104 temperature=1031.519 | | Etotal =771.360 grad(E)=64.713 E(BOND)=258.402 E(ANGL)=372.426 | | E(IMPR)=71.218 E(VDW )=27.519 E(CDIH)=25.597 E(NOE )=16.198 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1603.831 E(kin)=792.930 temperature=988.898 | | Etotal =810.902 grad(E)=63.447 E(BOND)=269.457 E(ANGL)=398.681 | | E(IMPR)=72.161 E(VDW )=28.685 E(CDIH)=22.441 E(NOE )=19.477 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1633.269 E(kin)=831.658 temperature=1037.198 | | Etotal =801.611 grad(E)=65.591 E(BOND)=262.542 E(ANGL)=394.470 | | E(IMPR)=76.654 E(VDW )=29.404 E(CDIH)=21.620 E(NOE )=16.921 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1670.403 E(kin)=855.099 temperature=1066.432 | | Etotal =815.304 grad(E)=68.571 E(BOND)=309.672 E(ANGL)=347.694 | | E(IMPR)=90.682 E(VDW )=29.829 E(CDIH)=21.746 E(NOE )=15.682 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1621.481 E(kin)=835.117 temperature=1041.512 | | Etotal =786.364 grad(E)=64.994 E(BOND)=279.520 E(ANGL)=356.404 | | E(IMPR)=87.632 E(VDW )=28.495 E(CDIH)=21.926 E(NOE )=12.387 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1613.343 E(kin)=801.138 temperature=999.136 | | Etotal =812.204 grad(E)=67.126 E(BOND)=319.996 E(ANGL)=362.194 | | E(IMPR)=60.459 E(VDW )=27.135 E(CDIH)=25.064 E(NOE )=17.356 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1603.235 E(kin)=826.695 temperature=1031.008 | | Etotal =776.540 grad(E)=64.739 E(BOND)=263.106 E(ANGL)=365.868 | | E(IMPR)=72.217 E(VDW )=25.381 E(CDIH)=35.885 E(NOE )=14.083 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1617.391 E(kin)=764.384 temperature=953.298 | | Etotal =853.007 grad(E)=66.708 E(BOND)=289.291 E(ANGL)=378.367 | | E(IMPR)=99.501 E(VDW )=24.255 E(CDIH)=44.739 E(NOE )=16.853 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1632.278 E(kin)=839.492 temperature=1046.968 | | Etotal =792.786 grad(E)=66.865 E(BOND)=247.825 E(ANGL)=383.416 | | E(IMPR)=82.943 E(VDW )=23.159 E(CDIH)=40.278 E(NOE )=15.164 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1611.421 E(kin)=785.768 temperature=979.966 | | Etotal =825.654 grad(E)=66.936 E(BOND)=291.256 E(ANGL)=385.240 | | E(IMPR)=90.847 E(VDW )=21.989 E(CDIH)=25.352 E(NOE )=10.971 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1588.970 E(kin)=793.990 temperature=990.220 | | Etotal =794.980 grad(E)=67.493 E(BOND)=284.856 E(ANGL)=382.080 | | E(IMPR)=73.566 E(VDW )=19.252 E(CDIH)=22.227 E(NOE )=12.998 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1601.348 E(kin)=802.340 temperature=1000.634 | | Etotal =799.008 grad(E)=67.590 E(BOND)=292.451 E(ANGL)=359.296 | | E(IMPR)=84.938 E(VDW )=18.236 E(CDIH)=30.175 E(NOE )=13.912 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1593.555 E(kin)=809.282 temperature=1009.292 | | Etotal =784.273 grad(E)=67.903 E(BOND)=276.621 E(ANGL)=372.027 | | E(IMPR)=75.837 E(VDW )=17.984 E(CDIH)=33.091 E(NOE )=8.715 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1590.175 E(kin)=781.276 temperature=974.364 | | Etotal =808.899 grad(E)=66.048 E(BOND)=285.542 E(ANGL)=380.604 | | E(IMPR)=79.750 E(VDW )=16.470 E(CDIH)=30.681 E(NOE )=15.853 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1576.825 E(kin)=786.197 temperature=980.501 | | Etotal =790.628 grad(E)=66.750 E(BOND)=293.714 E(ANGL)=380.006 | | E(IMPR)=63.282 E(VDW )=15.868 E(CDIH)=26.750 E(NOE )=11.008 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1570.186 E(kin)=803.744 temperature=1002.385 | | Etotal =766.442 grad(E)=65.347 E(BOND)=247.070 E(ANGL)=376.208 | | E(IMPR)=85.940 E(VDW )=16.160 E(CDIH)=23.909 E(NOE )=17.156 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1615.997 E(kin)=790.624 temperature=986.023 | | Etotal =825.373 grad(E)=67.961 E(BOND)=296.303 E(ANGL)=380.655 | | E(IMPR)=86.739 E(VDW )=18.172 E(CDIH)=24.983 E(NOE )=18.522 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1600.889 E(kin)=765.786 temperature=955.046 | | Etotal =835.103 grad(E)=68.727 E(BOND)=267.900 E(ANGL)=415.848 | | E(IMPR)=81.975 E(VDW )=18.218 E(CDIH)=27.175 E(NOE )=23.986 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1592.821 E(kin)=827.416 temperature=1031.907 | | Etotal =765.405 grad(E)=66.033 E(BOND)=260.963 E(ANGL)=359.594 | | E(IMPR)=77.500 E(VDW )=18.743 E(CDIH)=25.303 E(NOE )=23.302 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1591.508 E(kin)=813.700 temperature=1014.801 | | Etotal =777.808 grad(E)=65.308 E(BOND)=270.748 E(ANGL)=380.284 | | E(IMPR)=70.041 E(VDW )=20.093 E(CDIH)=25.383 E(NOE )=11.260 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1598.526 E(kin)=800.370 temperature=998.177 | | Etotal =798.156 grad(E)=65.797 E(BOND)=277.535 E(ANGL)=381.805 | | E(IMPR)=70.855 E(VDW )=20.543 E(CDIH)=27.298 E(NOE )=20.121 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1602.907 E(kin)=821.005 temperature=1023.912 | | Etotal =781.902 grad(E)=66.962 E(BOND)=315.580 E(ANGL)=344.396 | | E(IMPR)=66.548 E(VDW )=19.541 E(CDIH)=26.676 E(NOE )=9.162 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1604.893 E(kin)=821.093 temperature=1024.022 | | Etotal =783.800 grad(E)=67.563 E(BOND)=308.963 E(ANGL)=338.885 | | E(IMPR)=82.324 E(VDW )=19.035 E(CDIH)=20.796 E(NOE )=13.795 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1578.336 E(kin)=825.162 temperature=1029.097 | | Etotal =753.174 grad(E)=67.502 E(BOND)=304.443 E(ANGL)=336.026 | | E(IMPR)=54.985 E(VDW )=18.407 E(CDIH)=15.829 E(NOE )=23.484 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1592.383 E(kin)=805.106 temperature=1004.084 | | Etotal =787.277 grad(E)=64.523 E(BOND)=237.053 E(ANGL)=407.091 | | E(IMPR)=86.504 E(VDW )=17.964 E(CDIH)=20.618 E(NOE )=18.048 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1576.807 E(kin)=843.216 temperature=1051.612 | | Etotal =733.591 grad(E)=65.826 E(BOND)=250.399 E(ANGL)=372.092 | | E(IMPR)=73.198 E(VDW )=17.267 E(CDIH)=14.236 E(NOE )=6.398 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1574.348 E(kin)=810.457 temperature=1010.757 | | Etotal =763.891 grad(E)=67.145 E(BOND)=264.764 E(ANGL)=372.047 | | E(IMPR)=80.102 E(VDW )=15.539 E(CDIH)=24.999 E(NOE )=6.439 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1583.015 E(kin)=813.208 temperature=1014.188 | | Etotal =769.807 grad(E)=65.015 E(BOND)=267.314 E(ANGL)=377.174 | | E(IMPR)=74.664 E(VDW )=15.130 E(CDIH)=26.557 E(NOE )=8.967 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1571.999 E(kin)=797.234 temperature=994.266 | | Etotal =774.765 grad(E)=64.999 E(BOND)=248.756 E(ANGL)=402.285 | | E(IMPR)=68.108 E(VDW )=15.020 E(CDIH)=21.381 E(NOE )=19.215 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1576.411 E(kin)=801.394 temperature=999.454 | | Etotal =775.017 grad(E)=65.033 E(BOND)=245.541 E(ANGL)=384.572 | | E(IMPR)=79.914 E(VDW )=15.484 E(CDIH)=24.681 E(NOE )=24.824 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1594.652 E(kin)=850.761 temperature=1061.022 | | Etotal =743.891 grad(E)=65.216 E(BOND)=261.076 E(ANGL)=341.357 | | E(IMPR)=94.113 E(VDW )=14.763 E(CDIH)=21.959 E(NOE )=10.622 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1586.536 E(kin)=819.483 temperature=1022.014 | | Etotal =767.053 grad(E)=65.336 E(BOND)=272.909 E(ANGL)=368.787 | | E(IMPR)=72.414 E(VDW )=15.462 E(CDIH)=29.148 E(NOE )=8.333 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1580.211 E(kin)=781.716 temperature=974.913 | | Etotal =798.495 grad(E)=69.356 E(BOND)=295.367 E(ANGL)=365.923 | | E(IMPR)=80.128 E(VDW )=15.377 E(CDIH)=29.824 E(NOE )=11.876 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1596.939 E(kin)=769.919 temperature=960.200 | | Etotal =827.021 grad(E)=66.255 E(BOND)=261.825 E(ANGL)=394.774 | | E(IMPR)=98.594 E(VDW )=16.967 E(CDIH)=35.434 E(NOE )=19.427 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1603.396 E(kin)=808.414 temperature=1008.209 | | Etotal =794.981 grad(E)=67.262 E(BOND)=277.288 E(ANGL)=367.661 | | E(IMPR)=62.510 E(VDW )=18.160 E(CDIH)=32.891 E(NOE )=36.471 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1623.637 E(kin)=801.609 temperature=999.722 | | Etotal =822.029 grad(E)=67.806 E(BOND)=292.825 E(ANGL)=380.565 | | E(IMPR)=83.659 E(VDW )=18.045 E(CDIH)=35.260 E(NOE )=11.674 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1630.827 E(kin)=791.345 temperature=986.922 | | Etotal =839.482 grad(E)=67.377 E(BOND)=286.063 E(ANGL)=414.711 | | E(IMPR)=75.033 E(VDW )=17.737 E(CDIH)=28.541 E(NOE )=17.396 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1589.410 E(kin)=784.264 temperature=978.090 | | Etotal =805.146 grad(E)=66.235 E(BOND)=301.359 E(ANGL)=361.348 | | E(IMPR)=73.829 E(VDW )=18.101 E(CDIH)=32.545 E(NOE )=17.965 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1580.409 E(kin)=803.295 temperature=1001.825 | | Etotal =777.114 grad(E)=65.417 E(BOND)=275.649 E(ANGL)=379.049 | | E(IMPR)=63.426 E(VDW )=18.851 E(CDIH)=31.584 E(NOE )=8.554 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1613.385 E(kin)=856.664 temperature=1068.384 | | Etotal =756.721 grad(E)=65.109 E(BOND)=263.785 E(ANGL)=358.780 | | E(IMPR)=74.834 E(VDW )=20.707 E(CDIH)=25.200 E(NOE )=13.415 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1608.494 E(kin)=821.419 temperature=1024.428 | | Etotal =787.075 grad(E)=63.948 E(BOND)=273.831 E(ANGL)=369.299 | | E(IMPR)=84.319 E(VDW )=22.495 E(CDIH)=22.930 E(NOE )=14.201 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1601.023 E(kin)=805.796 temperature=1004.944 | | Etotal =795.228 grad(E)=66.085 E(BOND)=255.234 E(ANGL)=396.346 | | E(IMPR)=84.768 E(VDW )=22.110 E(CDIH)=21.029 E(NOE )=15.740 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1585.793 E(kin)=810.650 temperature=1010.998 | | Etotal =775.143 grad(E)=64.827 E(BOND)=273.757 E(ANGL)=362.287 | | E(IMPR)=71.119 E(VDW )=21.152 E(CDIH)=23.267 E(NOE )=23.562 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1603.774 E(kin)=775.842 temperature=967.587 | | Etotal =827.933 grad(E)=69.352 E(BOND)=298.402 E(ANGL)=399.139 | | E(IMPR)=69.480 E(VDW )=19.331 E(CDIH)=25.842 E(NOE )=15.738 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1594.033 E(kin)=795.954 temperature=992.670 | | Etotal =798.079 grad(E)=64.166 E(BOND)=273.157 E(ANGL)=395.249 | | E(IMPR)=70.642 E(VDW )=17.369 E(CDIH)=28.113 E(NOE )=13.548 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1596.235 E(kin)=799.954 temperature=997.659 | | Etotal =796.280 grad(E)=65.870 E(BOND)=247.955 E(ANGL)=366.918 | | E(IMPR)=100.480 E(VDW )=16.159 E(CDIH)=32.419 E(NOE )=32.350 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1598.289 E(kin)=781.265 temperature=974.351 | | Etotal =817.024 grad(E)=66.876 E(BOND)=280.848 E(ANGL)=358.998 | | E(IMPR)=109.518 E(VDW )=15.990 E(CDIH)=33.841 E(NOE )=17.829 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1612.793 E(kin)=823.441 temperature=1026.950 | | Etotal =789.352 grad(E)=64.826 E(BOND)=238.811 E(ANGL)=395.485 | | E(IMPR)=84.142 E(VDW )=15.818 E(CDIH)=31.118 E(NOE )=23.978 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1610.308 E(kin)=774.995 temperature=966.531 | | Etotal =835.313 grad(E)=66.999 E(BOND)=259.652 E(ANGL)=422.692 | | E(IMPR)=90.659 E(VDW )=15.075 E(CDIH)=29.470 E(NOE )=17.764 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1605.424 E(kin)=821.116 temperature=1024.051 | | Etotal =784.308 grad(E)=66.421 E(BOND)=279.057 E(ANGL)=362.657 | | E(IMPR)=79.118 E(VDW )=13.684 E(CDIH)=24.664 E(NOE )=25.127 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1561.580 E(kin)=764.073 temperature=952.910 | | Etotal =797.507 grad(E)=66.425 E(BOND)=282.921 E(ANGL)=367.392 | | E(IMPR)=98.620 E(VDW )=14.268 E(CDIH)=14.719 E(NOE )=19.586 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1573.766 E(kin)=779.384 temperature=972.004 | | Etotal =794.382 grad(E)=64.559 E(BOND)=278.361 E(ANGL)=390.521 | | E(IMPR)=77.526 E(VDW )=15.042 E(CDIH)=15.905 E(NOE )=17.027 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1577.418 E(kin)=826.636 temperature=1030.935 | | Etotal =750.782 grad(E)=61.753 E(BOND)=228.829 E(ANGL)=394.740 | | E(IMPR)=72.513 E(VDW )=16.522 E(CDIH)=22.685 E(NOE )=15.493 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1580.535 E(kin)=812.327 temperature=1013.090 | | Etotal =768.208 grad(E)=64.392 E(BOND)=240.450 E(ANGL)=398.301 | | E(IMPR)=71.297 E(VDW )=16.502 E(CDIH)=20.163 E(NOE )=21.495 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1580.542 E(kin)=787.792 temperature=982.491 | | Etotal =792.749 grad(E)=66.949 E(BOND)=283.047 E(ANGL)=359.076 | | E(IMPR)=101.811 E(VDW )=16.373 E(CDIH)=19.924 E(NOE )=12.519 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1578.286 E(kin)=813.454 temperature=1014.495 | | Etotal =764.832 grad(E)=66.130 E(BOND)=263.227 E(ANGL)=357.479 | | E(IMPR)=96.796 E(VDW )=14.639 E(CDIH)=22.719 E(NOE )=9.972 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1573.529 E(kin)=784.251 temperature=978.074 | | Etotal =789.279 grad(E)=67.381 E(BOND)=296.256 E(ANGL)=364.386 | | E(IMPR)=66.728 E(VDW )=15.413 E(CDIH)=26.044 E(NOE )=20.451 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1563.774 E(kin)=775.944 temperature=967.715 | | Etotal =787.829 grad(E)=68.118 E(BOND)=293.230 E(ANGL)=362.431 | | E(IMPR)=81.333 E(VDW )=16.107 E(CDIH)=16.671 E(NOE )=18.057 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1595.481 E(kin)=811.803 temperature=1012.436 | | Etotal =783.678 grad(E)=65.910 E(BOND)=241.234 E(ANGL)=380.132 | | E(IMPR)=83.085 E(VDW )=15.172 E(CDIH)=27.779 E(NOE )=36.276 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1571.882 E(kin)=823.750 temperature=1027.335 | | Etotal =748.132 grad(E)=66.652 E(BOND)=257.669 E(ANGL)=369.107 | | E(IMPR)=58.316 E(VDW )=16.907 E(CDIH)=31.330 E(NOE )=14.802 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1595.453 E(kin)=821.839 temperature=1024.953 | | Etotal =773.614 grad(E)=67.326 E(BOND)=294.657 E(ANGL)=339.752 | | E(IMPR)=76.018 E(VDW )=18.608 E(CDIH)=24.642 E(NOE )=19.937 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1574.349 E(kin)=848.374 temperature=1058.045 | | Etotal =725.975 grad(E)=64.615 E(BOND)=231.507 E(ANGL)=352.288 | | E(IMPR)=85.870 E(VDW )=18.498 E(CDIH)=23.526 E(NOE )=14.288 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1574.929 E(kin)=816.083 temperature=1017.773 | | Etotal =758.846 grad(E)=64.791 E(BOND)=286.649 E(ANGL)=334.124 | | E(IMPR)=72.588 E(VDW )=18.240 E(CDIH)=27.666 E(NOE )=19.579 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1593.305 E(kin)=813.251 temperature=1014.241 | | Etotal =780.055 grad(E)=65.094 E(BOND)=235.927 E(ANGL)=385.923 | | E(IMPR)=80.688 E(VDW )=18.607 E(CDIH)=27.696 E(NOE )=31.214 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1600.800 E(kin)=822.635 temperature=1025.945 | | Etotal =778.165 grad(E)=66.120 E(BOND)=303.705 E(ANGL)=326.591 | | E(IMPR)=73.980 E(VDW )=18.274 E(CDIH)=25.549 E(NOE )=30.065 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1567.015 E(kin)=807.376 temperature=1006.915 | | Etotal =759.639 grad(E)=66.635 E(BOND)=254.162 E(ANGL)=376.408 | | E(IMPR)=65.629 E(VDW )=17.172 E(CDIH)=21.667 E(NOE )=24.601 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1581.512 E(kin)=797.293 temperature=994.340 | | Etotal =784.220 grad(E)=67.979 E(BOND)=247.103 E(ANGL)=395.385 | | E(IMPR)=79.552 E(VDW )=16.746 E(CDIH)=31.483 E(NOE )=13.951 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1606.357 E(kin)=787.274 temperature=981.845 | | Etotal =819.082 grad(E)=66.552 E(BOND)=313.707 E(ANGL)=337.169 | | E(IMPR)=91.248 E(VDW )=16.165 E(CDIH)=43.294 E(NOE )=17.500 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1602.642 E(kin)=773.739 temperature=964.965 | | Etotal =828.903 grad(E)=66.420 E(BOND)=269.882 E(ANGL)=382.004 | | E(IMPR)=108.636 E(VDW )=15.675 E(CDIH)=34.847 E(NOE )=17.858 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1582.962 E(kin)=851.490 temperature=1061.931 | | Etotal =731.472 grad(E)=65.157 E(BOND)=249.584 E(ANGL)=355.062 | | E(IMPR)=68.449 E(VDW )=17.732 E(CDIH)=29.237 E(NOE )=11.408 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1592.151 E(kin)=814.083 temperature=1015.279 | | Etotal =778.068 grad(E)=65.126 E(BOND)=258.918 E(ANGL)=364.198 | | E(IMPR)=78.589 E(VDW )=19.978 E(CDIH)=32.986 E(NOE )=23.398 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1592.338 E(kin)=808.719 temperature=1008.590 | | Etotal =783.619 grad(E)=66.910 E(BOND)=278.451 E(ANGL)=357.223 | | E(IMPR)=82.911 E(VDW )=21.552 E(CDIH)=28.529 E(NOE )=14.954 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1595.544 E(kin)=801.187 temperature=999.196 | | Etotal =794.357 grad(E)=66.747 E(BOND)=271.369 E(ANGL)=376.928 | | E(IMPR)=80.001 E(VDW )=20.946 E(CDIH)=36.440 E(NOE )=8.673 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1607.681 E(kin)=852.460 temperature=1063.141 | | Etotal =755.221 grad(E)=63.997 E(BOND)=251.638 E(ANGL)=349.891 | | E(IMPR)=84.302 E(VDW )=21.224 E(CDIH)=31.801 E(NOE )=16.366 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1553.112 E(kin)=828.602 temperature=1033.387 | | Etotal =724.510 grad(E)=64.745 E(BOND)=230.913 E(ANGL)=367.899 | | E(IMPR)=75.138 E(VDW )=17.756 E(CDIH)=18.364 E(NOE )=14.440 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1594.726 E(kin)=829.961 temperature=1035.081 | | Etotal =764.765 grad(E)=69.918 E(BOND)=278.094 E(ANGL)=345.287 | | E(IMPR)=81.619 E(VDW )=15.651 E(CDIH)=20.524 E(NOE )=23.591 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1580.488 E(kin)=771.624 temperature=962.327 | | Etotal =808.864 grad(E)=68.258 E(BOND)=276.999 E(ANGL)=394.853 | | E(IMPR)=79.071 E(VDW )=16.013 E(CDIH)=31.657 E(NOE )=10.272 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1599.338 E(kin)=803.028 temperature=1001.492 | | Etotal =796.310 grad(E)=67.089 E(BOND)=287.163 E(ANGL)=372.900 | | E(IMPR)=76.445 E(VDW )=15.227 E(CDIH)=31.251 E(NOE )=13.325 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1565.353 E(kin)=830.470 temperature=1035.716 | | Etotal =734.883 grad(E)=64.751 E(BOND)=260.558 E(ANGL)=355.216 | | E(IMPR)=61.744 E(VDW )=15.641 E(CDIH)=30.875 E(NOE )=10.849 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1584.725 E(kin)=800.334 temperature=998.132 | | Etotal =784.391 grad(E)=67.824 E(BOND)=293.738 E(ANGL)=350.751 | | E(IMPR)=74.812 E(VDW )=17.440 E(CDIH)=33.194 E(NOE )=14.456 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1601.710 E(kin)=808.327 temperature=1008.101 | | Etotal =793.383 grad(E)=69.683 E(BOND)=291.417 E(ANGL)=379.539 | | E(IMPR)=57.713 E(VDW )=18.399 E(CDIH)=26.517 E(NOE )=19.799 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1608.500 E(kin)=789.085 temperature=984.103 | | Etotal =819.415 grad(E)=67.866 E(BOND)=277.160 E(ANGL)=403.904 | | E(IMPR)=72.348 E(VDW )=18.504 E(CDIH)=28.386 E(NOE )=19.114 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1583.483 E(kin)=814.621 temperature=1015.950 | | Etotal =768.862 grad(E)=66.254 E(BOND)=263.423 E(ANGL)=372.830 | | E(IMPR)=66.928 E(VDW )=17.820 E(CDIH)=35.366 E(NOE )=12.495 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1602.155 E(kin)=781.455 temperature=974.588 | | Etotal =820.700 grad(E)=69.130 E(BOND)=272.978 E(ANGL)=405.313 | | E(IMPR)=77.233 E(VDW )=14.832 E(CDIH)=35.511 E(NOE )=14.833 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1588.133 E(kin)=767.624 temperature=957.338 | | Etotal =820.509 grad(E)=68.062 E(BOND)=252.170 E(ANGL)=411.669 | | E(IMPR)=96.554 E(VDW )=14.451 E(CDIH)=27.781 E(NOE )=17.882 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1557.968 E(kin)=866.371 temperature=1080.490 | | Etotal =691.597 grad(E)=61.159 E(BOND)=216.315 E(ANGL)=349.029 | | E(IMPR)=77.463 E(VDW )=13.126 E(CDIH)=26.226 E(NOE )=9.437 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1552.945 E(kin)=798.493 temperature=995.837 | | Etotal =754.452 grad(E)=68.940 E(BOND)=275.535 E(ANGL)=351.846 | | E(IMPR)=72.453 E(VDW )=13.910 E(CDIH)=24.523 E(NOE )=16.185 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1560.316 E(kin)=804.191 temperature=1002.942 | | Etotal =756.125 grad(E)=65.797 E(BOND)=292.986 E(ANGL)=349.045 | | E(IMPR)=58.490 E(VDW )=15.213 E(CDIH)=27.008 E(NOE )=13.382 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1553.907 E(kin)=806.555 temperature=1005.891 | | Etotal =747.351 grad(E)=70.156 E(BOND)=280.081 E(ANGL)=343.347 | | E(IMPR)=63.155 E(VDW )=15.898 E(CDIH)=30.332 E(NOE )=14.538 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1556.576 E(kin)=764.743 temperature=953.745 | | Etotal =791.833 grad(E)=69.942 E(BOND)=302.975 E(ANGL)=363.017 | | E(IMPR)=70.920 E(VDW )=16.810 E(CDIH)=26.539 E(NOE )=11.572 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1569.438 E(kin)=830.586 temperature=1035.860 | | Etotal =738.852 grad(E)=65.789 E(BOND)=254.003 E(ANGL)=353.366 | | E(IMPR)=71.128 E(VDW )=17.736 E(CDIH)=31.448 E(NOE )=11.172 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1564.030 E(kin)=774.576 temperature=966.009 | | Etotal =789.454 grad(E)=70.029 E(BOND)=272.701 E(ANGL)=381.586 | | E(IMPR)=82.751 E(VDW )=18.033 E(CDIH)=28.070 E(NOE )=6.311 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1573.585 E(kin)=808.291 temperature=1008.056 | | Etotal =765.294 grad(E)=67.225 E(BOND)=258.646 E(ANGL)=362.032 | | E(IMPR)=68.027 E(VDW )=21.179 E(CDIH)=29.367 E(NOE )=26.042 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1576.303 E(kin)=809.338 temperature=1009.361 | | Etotal =766.965 grad(E)=65.874 E(BOND)=268.553 E(ANGL)=348.361 | | E(IMPR)=86.653 E(VDW )=22.173 E(CDIH)=24.636 E(NOE )=16.589 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1567.120 E(kin)=828.563 temperature=1033.338 | | Etotal =738.557 grad(E)=64.184 E(BOND)=243.511 E(ANGL)=344.478 | | E(IMPR)=86.508 E(VDW )=22.127 E(CDIH)=31.990 E(NOE )=9.943 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1608.262 E(kin)=797.003 temperature=993.978 | | Etotal =811.259 grad(E)=68.161 E(BOND)=306.238 E(ANGL)=342.635 | | E(IMPR)=83.859 E(VDW )=19.814 E(CDIH)=36.265 E(NOE )=22.448 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1591.994 E(kin)=802.299 temperature=1000.583 | | Etotal =789.695 grad(E)=66.343 E(BOND)=261.715 E(ANGL)=350.569 | | E(IMPR)=96.272 E(VDW )=18.267 E(CDIH)=35.708 E(NOE )=27.164 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1609.627 E(kin)=788.696 temperature=983.618 | | Etotal =820.931 grad(E)=69.405 E(BOND)=289.767 E(ANGL)=381.425 | | E(IMPR)=84.070 E(VDW )=17.225 E(CDIH)=35.803 E(NOE )=12.641 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1586.759 E(kin)=772.363 temperature=963.248 | | Etotal =814.397 grad(E)=66.691 E(BOND)=299.087 E(ANGL)=358.551 | | E(IMPR)=82.200 E(VDW )=16.505 E(CDIH)=38.514 E(NOE )=19.540 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1602.119 E(kin)=808.923 temperature=1008.844 | | Etotal =793.196 grad(E)=67.153 E(BOND)=241.938 E(ANGL)=397.205 | | E(IMPR)=83.767 E(VDW )=16.273 E(CDIH)=40.655 E(NOE )=13.357 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1617.425 E(kin)=787.452 temperature=982.066 | | Etotal =829.973 grad(E)=66.786 E(BOND)=272.015 E(ANGL)=373.433 | | E(IMPR)=97.445 E(VDW )=16.660 E(CDIH)=41.737 E(NOE )=28.684 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1631.593 E(kin)=801.278 temperature=999.310 | | Etotal =830.315 grad(E)=70.927 E(BOND)=281.354 E(ANGL)=366.074 | | E(IMPR)=103.474 E(VDW )=16.744 E(CDIH)=46.860 E(NOE )=15.810 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1604.020 E(kin)=792.242 temperature=988.040 | | Etotal =811.778 grad(E)=66.983 E(BOND)=262.797 E(ANGL)=379.046 | | E(IMPR)=89.344 E(VDW )=15.622 E(CDIH)=39.878 E(NOE )=25.092 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1622.796 E(kin)=780.370 temperature=973.234 | | Etotal =842.426 grad(E)=72.477 E(BOND)=312.687 E(ANGL)=386.239 | | E(IMPR)=78.007 E(VDW )=17.272 E(CDIH)=32.445 E(NOE )=15.775 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1577.063 E(kin)=797.278 temperature=994.321 | | Etotal =779.785 grad(E)=65.769 E(BOND)=262.071 E(ANGL)=377.044 | | E(IMPR)=74.959 E(VDW )=17.639 E(CDIH)=33.901 E(NOE )=14.170 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1587.376 E(kin)=825.230 temperature=1029.181 | | Etotal =762.146 grad(E)=67.468 E(BOND)=256.493 E(ANGL)=368.927 | | E(IMPR)=72.497 E(VDW )=19.627 E(CDIH)=34.857 E(NOE )=9.743 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1596.875 E(kin)=810.261 temperature=1010.512 | | Etotal =786.614 grad(E)=68.174 E(BOND)=276.667 E(ANGL)=351.650 | | E(IMPR)=83.642 E(VDW )=21.693 E(CDIH)=39.781 E(NOE )=13.180 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1568.570 E(kin)=787.694 temperature=982.369 | | Etotal =780.875 grad(E)=68.488 E(BOND)=263.125 E(ANGL)=355.296 | | E(IMPR)=95.602 E(VDW )=23.442 E(CDIH)=29.995 E(NOE )=13.415 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1599.976 E(kin)=815.822 temperature=1017.448 | | Etotal =784.154 grad(E)=65.832 E(BOND)=289.807 E(ANGL)=346.223 | | E(IMPR)=77.532 E(VDW )=24.760 E(CDIH)=30.131 E(NOE )=15.700 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1586.167 E(kin)=821.886 temperature=1025.010 | | Etotal =764.282 grad(E)=66.907 E(BOND)=245.206 E(ANGL)=373.028 | | E(IMPR)=82.778 E(VDW )=23.486 E(CDIH)=27.232 E(NOE )=12.552 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1577.752 E(kin)=784.998 temperature=979.006 | | Etotal =792.755 grad(E)=70.379 E(BOND)=279.284 E(ANGL)=368.466 | | E(IMPR)=80.312 E(VDW )=23.068 E(CDIH)=27.082 E(NOE )=14.542 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1599.728 E(kin)=792.433 temperature=988.279 | | Etotal =807.296 grad(E)=67.509 E(BOND)=280.008 E(ANGL)=376.538 | | E(IMPR)=80.892 E(VDW )=20.980 E(CDIH)=26.940 E(NOE )=21.938 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2850.323 E(kin)=843.588 temperature=1052.076 | | Etotal =2006.735 grad(E)=156.221 E(BOND)=248.690 E(ANGL)=889.588 | | E(IMPR)=805.483 E(VDW )=19.806 E(CDIH)=28.814 E(NOE )=14.355 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1794.262 E(kin)=857.776 temperature=1069.771 | | Etotal =936.486 grad(E)=104.199 E(BOND)=247.765 E(ANGL)=392.670 | | E(IMPR)=218.384 E(VDW )=18.425 E(CDIH)=30.386 E(NOE )=28.857 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1726.737 E(kin)=784.535 temperature=978.429 | | Etotal =942.202 grad(E)=102.060 E(BOND)=258.649 E(ANGL)=392.337 | | E(IMPR)=223.695 E(VDW )=17.237 E(CDIH)=28.231 E(NOE )=22.053 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1726.821 E(kin)=778.138 temperature=970.451 | | Etotal =948.683 grad(E)=104.179 E(BOND)=246.555 E(ANGL)=449.697 | | E(IMPR)=195.766 E(VDW )=17.116 E(CDIH)=24.781 E(NOE )=14.768 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1709.021 E(kin)=796.397 temperature=993.223 | | Etotal =912.624 grad(E)=108.347 E(BOND)=243.672 E(ANGL)=428.012 | | E(IMPR)=175.784 E(VDW )=16.397 E(CDIH)=31.055 E(NOE )=17.703 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1722.404 E(kin)=791.267 temperature=986.825 | | Etotal =931.137 grad(E)=102.614 E(BOND)=291.657 E(ANGL)=391.451 | | E(IMPR)=178.704 E(VDW )=17.322 E(CDIH)=29.786 E(NOE )=22.217 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1727.085 E(kin)=819.316 temperature=1021.806 | | Etotal =907.768 grad(E)=103.576 E(BOND)=247.189 E(ANGL)=466.013 | | E(IMPR)=130.181 E(VDW )=17.901 E(CDIH)=24.449 E(NOE )=22.036 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1719.800 E(kin)=780.527 temperature=973.430 | | Etotal =939.273 grad(E)=105.080 E(BOND)=299.629 E(ANGL)=398.777 | | E(IMPR)=172.527 E(VDW )=19.750 E(CDIH)=21.765 E(NOE )=26.825 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1705.191 E(kin)=814.531 temperature=1015.837 | | Etotal =890.661 grad(E)=103.043 E(BOND)=298.578 E(ANGL)=398.229 | | E(IMPR)=121.175 E(VDW )=20.070 E(CDIH)=31.100 E(NOE )=21.509 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1703.099 E(kin)=788.928 temperature=983.907 | | Etotal =914.171 grad(E)=100.123 E(BOND)=281.957 E(ANGL)=414.976 | | E(IMPR)=140.282 E(VDW )=20.987 E(CDIH)=35.782 E(NOE )=20.186 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1729.142 E(kin)=793.886 temperature=990.091 | | Etotal =935.255 grad(E)=100.802 E(BOND)=285.815 E(ANGL)=431.087 | | E(IMPR)=140.811 E(VDW )=21.664 E(CDIH)=34.836 E(NOE )=21.042 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1729.373 E(kin)=790.213 temperature=985.509 | | Etotal =939.160 grad(E)=102.803 E(BOND)=279.573 E(ANGL)=447.353 | | E(IMPR)=131.833 E(VDW )=23.373 E(CDIH)=36.025 E(NOE )=21.004 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1723.564 E(kin)=779.102 temperature=971.653 | | Etotal =944.462 grad(E)=104.354 E(BOND)=278.229 E(ANGL)=422.098 | | E(IMPR)=167.127 E(VDW )=24.784 E(CDIH)=31.714 E(NOE )=20.509 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1715.350 E(kin)=828.122 temperature=1032.788 | | Etotal =887.228 grad(E)=96.978 E(BOND)=249.850 E(ANGL)=450.427 | | E(IMPR)=107.613 E(VDW )=27.048 E(CDIH)=31.421 E(NOE )=20.869 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1744.324 E(kin)=798.689 temperature=996.081 | | Etotal =945.635 grad(E)=98.901 E(BOND)=274.396 E(ANGL)=455.773 | | E(IMPR)=133.214 E(VDW )=26.227 E(CDIH)=35.301 E(NOE )=20.725 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1753.730 E(kin)=800.595 temperature=998.458 | | Etotal =953.135 grad(E)=106.759 E(BOND)=313.400 E(ANGL)=426.802 | | E(IMPR)=138.795 E(VDW )=27.055 E(CDIH)=28.683 E(NOE )=18.400 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1720.593 E(kin)=814.905 temperature=1016.305 | | Etotal =905.688 grad(E)=101.727 E(BOND)=326.161 E(ANGL)=403.488 | | E(IMPR)=108.078 E(VDW )=26.093 E(CDIH)=21.501 E(NOE )=20.366 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1689.234 E(kin)=783.714 temperature=977.405 | | Etotal =905.520 grad(E)=99.119 E(BOND)=283.964 E(ANGL)=429.525 | | E(IMPR)=132.295 E(VDW )=25.784 E(CDIH)=18.841 E(NOE )=15.111 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1709.356 E(kin)=823.969 temperature=1027.609 | | Etotal =885.387 grad(E)=102.721 E(BOND)=273.712 E(ANGL)=443.769 | | E(IMPR)=103.743 E(VDW )=26.159 E(CDIH)=19.746 E(NOE )=18.259 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1728.245 E(kin)=810.304 temperature=1010.566 | | Etotal =917.941 grad(E)=103.382 E(BOND)=272.031 E(ANGL)=453.866 | | E(IMPR)=123.609 E(VDW )=28.746 E(CDIH)=19.723 E(NOE )=19.967 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1733.097 E(kin)=737.607 temperature=919.903 | | Etotal =995.490 grad(E)=107.933 E(BOND)=314.441 E(ANGL)=487.890 | | E(IMPR)=126.293 E(VDW )=29.366 E(CDIH)=17.849 E(NOE )=19.652 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1722.736 E(kin)=788.875 temperature=983.842 | | Etotal =933.861 grad(E)=104.215 E(BOND)=333.034 E(ANGL)=431.776 | | E(IMPR)=94.412 E(VDW )=28.741 E(CDIH)=15.132 E(NOE )=30.766 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1720.675 E(kin)=767.219 temperature=956.833 | | Etotal =953.457 grad(E)=103.958 E(BOND)=323.158 E(ANGL)=458.630 | | E(IMPR)=104.738 E(VDW )=29.116 E(CDIH)=18.751 E(NOE )=19.063 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1727.552 E(kin)=815.715 temperature=1017.314 | | Etotal =911.837 grad(E)=102.343 E(BOND)=271.928 E(ANGL)=468.927 | | E(IMPR)=101.831 E(VDW )=29.087 E(CDIH)=24.873 E(NOE )=15.192 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1738.554 E(kin)=827.087 temperature=1031.497 | | Etotal =911.467 grad(E)=101.779 E(BOND)=275.104 E(ANGL)=437.082 | | E(IMPR)=129.910 E(VDW )=30.252 E(CDIH)=23.762 E(NOE )=15.356 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1723.268 E(kin)=843.818 temperature=1052.364 | | Etotal =879.449 grad(E)=98.011 E(BOND)=278.068 E(ANGL)=402.835 | | E(IMPR)=133.289 E(VDW )=30.920 E(CDIH)=22.757 E(NOE )=11.580 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1725.175 E(kin)=818.734 temperature=1021.079 | | Etotal =906.441 grad(E)=105.188 E(BOND)=261.942 E(ANGL)=438.581 | | E(IMPR)=142.593 E(VDW )=29.349 E(CDIH)=19.040 E(NOE )=14.935 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1719.992 E(kin)=778.607 temperature=971.036 | | Etotal =941.385 grad(E)=106.031 E(BOND)=324.638 E(ANGL)=415.362 | | E(IMPR)=135.194 E(VDW )=27.372 E(CDIH)=19.259 E(NOE )=19.560 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1715.408 E(kin)=790.022 temperature=985.272 | | Etotal =925.387 grad(E)=103.397 E(BOND)=283.549 E(ANGL)=484.361 | | E(IMPR)=96.557 E(VDW )=25.137 E(CDIH)=19.474 E(NOE )=16.310 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1709.171 E(kin)=836.655 temperature=1043.430 | | Etotal =872.517 grad(E)=97.503 E(BOND)=272.887 E(ANGL)=397.942 | | E(IMPR)=129.362 E(VDW )=21.857 E(CDIH)=22.039 E(NOE )=28.429 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1708.962 E(kin)=810.850 temperature=1011.247 | | Etotal =898.112 grad(E)=101.663 E(BOND)=287.713 E(ANGL)=420.695 | | E(IMPR)=125.380 E(VDW )=19.194 E(CDIH)=22.212 E(NOE )=22.919 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1679.679 E(kin)=822.999 temperature=1026.399 | | Etotal =856.680 grad(E)=98.279 E(BOND)=250.776 E(ANGL)=425.893 | | E(IMPR)=119.768 E(VDW )=16.586 E(CDIH)=23.488 E(NOE )=20.169 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1702.552 E(kin)=796.089 temperature=992.838 | | Etotal =906.463 grad(E)=107.367 E(BOND)=247.659 E(ANGL)=442.145 | | E(IMPR)=157.569 E(VDW )=16.424 E(CDIH)=24.383 E(NOE )=18.285 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1722.238 E(kin)=816.506 temperature=1018.301 | | Etotal =905.732 grad(E)=101.492 E(BOND)=265.427 E(ANGL)=447.790 | | E(IMPR)=127.177 E(VDW )=15.521 E(CDIH)=28.070 E(NOE )=21.746 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1704.501 E(kin)=821.437 temperature=1024.451 | | Etotal =883.064 grad(E)=96.451 E(BOND)=260.649 E(ANGL)=447.801 | | E(IMPR)=114.801 E(VDW )=15.083 E(CDIH)=26.655 E(NOE )=18.074 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1719.878 E(kin)=809.371 temperature=1009.403 | | Etotal =910.507 grad(E)=102.113 E(BOND)=318.342 E(ANGL)=413.403 | | E(IMPR)=120.702 E(VDW )=15.389 E(CDIH)=25.976 E(NOE )=16.695 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1740.819 E(kin)=811.146 temperature=1011.617 | | Etotal =929.673 grad(E)=106.031 E(BOND)=344.177 E(ANGL)=437.730 | | E(IMPR)=86.988 E(VDW )=14.611 E(CDIH)=28.801 E(NOE )=17.366 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1687.594 E(kin)=837.044 temperature=1043.915 | | Etotal =850.550 grad(E)=95.572 E(BOND)=289.230 E(ANGL)=372.304 | | E(IMPR)=121.725 E(VDW )=16.034 E(CDIH)=26.519 E(NOE )=24.738 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1711.756 E(kin)=798.601 temperature=995.971 | | Etotal =913.155 grad(E)=102.997 E(BOND)=326.156 E(ANGL)=430.522 | | E(IMPR)=100.880 E(VDW )=17.664 E(CDIH)=20.201 E(NOE )=17.733 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1701.051 E(kin)=803.797 temperature=1002.451 | | Etotal =897.254 grad(E)=103.596 E(BOND)=320.282 E(ANGL)=400.424 | | E(IMPR)=114.001 E(VDW )=20.053 E(CDIH)=22.223 E(NOE )=20.271 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1716.780 E(kin)=818.065 temperature=1020.245 | | Etotal =898.715 grad(E)=101.211 E(BOND)=264.003 E(ANGL)=427.188 | | E(IMPR)=144.379 E(VDW )=20.914 E(CDIH)=25.060 E(NOE )=17.172 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1701.665 E(kin)=782.548 temperature=975.950 | | Etotal =919.117 grad(E)=100.170 E(BOND)=312.590 E(ANGL)=454.823 | | E(IMPR)=89.944 E(VDW )=21.075 E(CDIH)=19.879 E(NOE )=20.807 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1694.085 E(kin)=797.562 temperature=994.676 | | Etotal =896.522 grad(E)=99.423 E(BOND)=272.248 E(ANGL)=447.805 | | E(IMPR)=117.527 E(VDW )=21.356 E(CDIH)=14.495 E(NOE )=23.092 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1682.730 E(kin)=835.703 temperature=1042.243 | | Etotal =847.027 grad(E)=93.642 E(BOND)=255.601 E(ANGL)=410.960 | | E(IMPR)=121.675 E(VDW )=20.818 E(CDIH)=21.134 E(NOE )=16.840 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1703.406 E(kin)=798.105 temperature=995.352 | | Etotal =905.301 grad(E)=98.048 E(BOND)=303.059 E(ANGL)=411.704 | | E(IMPR)=117.090 E(VDW )=21.971 E(CDIH)=28.520 E(NOE )=22.957 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1709.792 E(kin)=773.112 temperature=964.182 | | Etotal =936.680 grad(E)=101.440 E(BOND)=299.366 E(ANGL)=473.317 | | E(IMPR)=102.298 E(VDW )=22.238 E(CDIH)=27.900 E(NOE )=11.562 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1718.640 E(kin)=814.835 temperature=1016.217 | | Etotal =903.805 grad(E)=97.709 E(BOND)=310.122 E(ANGL)=400.308 | | E(IMPR)=118.004 E(VDW )=22.452 E(CDIH)=27.212 E(NOE )=25.707 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1752.166 E(kin)=808.866 temperature=1008.773 | | Etotal =943.300 grad(E)=104.111 E(BOND)=352.530 E(ANGL)=414.940 | | E(IMPR)=108.125 E(VDW )=23.212 E(CDIH)=24.381 E(NOE )=20.113 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1708.204 E(kin)=799.433 temperature=997.009 | | Etotal =908.771 grad(E)=100.398 E(BOND)=300.024 E(ANGL)=426.944 | | E(IMPR)=114.027 E(VDW )=25.150 E(CDIH)=26.178 E(NOE )=16.447 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1718.774 E(kin)=793.615 temperature=989.753 | | Etotal =925.158 grad(E)=105.435 E(BOND)=293.445 E(ANGL)=428.814 | | E(IMPR)=142.844 E(VDW )=25.186 E(CDIH)=24.165 E(NOE )=10.705 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1718.461 E(kin)=779.237 temperature=971.822 | | Etotal =939.223 grad(E)=103.051 E(BOND)=319.007 E(ANGL)=455.573 | | E(IMPR)=106.824 E(VDW )=24.207 E(CDIH)=19.886 E(NOE )=13.726 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1697.977 E(kin)=814.302 temperature=1015.553 | | Etotal =883.675 grad(E)=100.117 E(BOND)=237.839 E(ANGL)=465.702 | | E(IMPR)=117.743 E(VDW )=24.668 E(CDIH)=17.155 E(NOE )=20.569 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1702.010 E(kin)=787.391 temperature=981.991 | | Etotal =914.619 grad(E)=102.230 E(BOND)=312.160 E(ANGL)=402.765 | | E(IMPR)=130.924 E(VDW )=22.321 E(CDIH)=18.672 E(NOE )=27.777 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1708.797 E(kin)=795.180 temperature=991.705 | | Etotal =913.617 grad(E)=102.133 E(BOND)=293.700 E(ANGL)=413.565 | | E(IMPR)=145.293 E(VDW )=21.573 E(CDIH)=16.935 E(NOE )=22.551 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1700.601 E(kin)=785.961 temperature=980.207 | | Etotal =914.640 grad(E)=105.109 E(BOND)=327.085 E(ANGL)=389.000 | | E(IMPR)=140.884 E(VDW )=21.517 E(CDIH)=15.537 E(NOE )=20.617 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1722.844 E(kin)=781.521 temperature=974.670 | | Etotal =941.323 grad(E)=107.889 E(BOND)=294.737 E(ANGL)=417.153 | | E(IMPR)=150.300 E(VDW )=22.412 E(CDIH)=25.585 E(NOE )=31.136 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1732.731 E(kin)=804.827 temperature=1003.735 | | Etotal =927.904 grad(E)=106.813 E(BOND)=297.958 E(ANGL)=422.887 | | E(IMPR)=139.395 E(VDW )=21.775 E(CDIH)=23.907 E(NOE )=21.983 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1706.475 E(kin)=851.431 temperature=1061.857 | | Etotal =855.044 grad(E)=100.328 E(BOND)=254.857 E(ANGL)=409.665 | | E(IMPR)=129.642 E(VDW )=21.639 E(CDIH)=18.673 E(NOE )=20.568 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1688.034 E(kin)=788.407 temperature=983.257 | | Etotal =899.628 grad(E)=102.661 E(BOND)=305.730 E(ANGL)=420.049 | | E(IMPR)=116.579 E(VDW )=19.837 E(CDIH)=15.237 E(NOE )=22.196 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1710.318 E(kin)=821.427 temperature=1024.438 | | Etotal =888.891 grad(E)=97.076 E(BOND)=284.345 E(ANGL)=406.401 | | E(IMPR)=139.650 E(VDW )=18.471 E(CDIH)=16.908 E(NOE )=23.117 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1715.334 E(kin)=790.527 temperature=985.902 | | Etotal =924.806 grad(E)=104.443 E(BOND)=301.039 E(ANGL)=453.698 | | E(IMPR)=110.714 E(VDW )=17.193 E(CDIH)=14.513 E(NOE )=27.649 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1714.706 E(kin)=782.995 temperature=976.508 | | Etotal =931.711 grad(E)=104.242 E(BOND)=309.988 E(ANGL)=452.831 | | E(IMPR)=110.421 E(VDW )=16.632 E(CDIH)=20.804 E(NOE )=21.035 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1703.087 E(kin)=828.049 temperature=1032.697 | | Etotal =875.038 grad(E)=97.742 E(BOND)=300.912 E(ANGL)=398.738 | | E(IMPR)=109.047 E(VDW )=17.152 E(CDIH)=24.943 E(NOE )=24.246 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1708.581 E(kin)=829.791 temperature=1034.869 | | Etotal =878.790 grad(E)=100.066 E(BOND)=290.927 E(ANGL)=396.191 | | E(IMPR)=120.693 E(VDW )=18.220 E(CDIH)=28.365 E(NOE )=24.394 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1692.787 E(kin)=815.701 temperature=1017.298 | | Etotal =877.085 grad(E)=98.664 E(BOND)=293.807 E(ANGL)=397.143 | | E(IMPR)=117.669 E(VDW )=18.724 E(CDIH)=20.739 E(NOE )=29.003 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1713.040 E(kin)=816.164 temperature=1017.875 | | Etotal =896.876 grad(E)=101.216 E(BOND)=288.614 E(ANGL)=421.874 | | E(IMPR)=124.310 E(VDW )=18.292 E(CDIH)=21.820 E(NOE )=21.966 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1726.910 E(kin)=767.827 temperature=957.591 | | Etotal =959.084 grad(E)=103.058 E(BOND)=289.103 E(ANGL)=486.770 | | E(IMPR)=106.625 E(VDW )=18.061 E(CDIH)=27.574 E(NOE )=30.952 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1711.735 E(kin)=801.680 temperature=999.811 | | Etotal =910.056 grad(E)=103.862 E(BOND)=328.795 E(ANGL)=396.031 | | E(IMPR)=130.444 E(VDW )=18.642 E(CDIH)=19.252 E(NOE )=16.891 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1713.147 E(kin)=807.520 temperature=1007.095 | | Etotal =905.626 grad(E)=102.847 E(BOND)=265.469 E(ANGL)=441.162 | | E(IMPR)=136.383 E(VDW )=19.154 E(CDIH)=19.604 E(NOE )=23.854 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1695.018 E(kin)=789.459 temperature=984.569 | | Etotal =905.559 grad(E)=101.004 E(BOND)=317.255 E(ANGL)=408.928 | | E(IMPR)=119.240 E(VDW )=20.433 E(CDIH)=20.878 E(NOE )=18.825 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1695.907 E(kin)=825.682 temperature=1029.745 | | Etotal =870.225 grad(E)=98.565 E(BOND)=291.049 E(ANGL)=402.126 | | E(IMPR)=117.335 E(VDW )=20.829 E(CDIH)=20.114 E(NOE )=18.773 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1693.515 E(kin)=798.261 temperature=995.546 | | Etotal =895.254 grad(E)=97.565 E(BOND)=277.899 E(ANGL)=431.530 | | E(IMPR)=123.773 E(VDW )=20.637 E(CDIH)=27.031 E(NOE )=14.384 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1722.329 E(kin)=833.057 temperature=1038.942 | | Etotal =889.272 grad(E)=102.362 E(BOND)=297.594 E(ANGL)=398.602 | | E(IMPR)=123.033 E(VDW )=19.752 E(CDIH)=37.209 E(NOE )=13.082 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1704.085 E(kin)=788.683 temperature=983.602 | | Etotal =915.402 grad(E)=99.532 E(BOND)=311.077 E(ANGL)=423.450 | | E(IMPR)=118.848 E(VDW )=18.794 E(CDIH)=28.866 E(NOE )=14.367 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1694.553 E(kin)=789.753 temperature=984.936 | | Etotal =904.800 grad(E)=102.209 E(BOND)=300.596 E(ANGL)=435.695 | | E(IMPR)=115.751 E(VDW )=16.171 E(CDIH)=23.882 E(NOE )=12.705 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1678.842 E(kin)=845.390 temperature=1054.324 | | Etotal =833.451 grad(E)=95.145 E(BOND)=281.160 E(ANGL)=380.525 | | E(IMPR)=114.471 E(VDW )=15.293 E(CDIH)=21.262 E(NOE )=20.740 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1686.243 E(kin)=787.128 temperature=981.662 | | Etotal =899.115 grad(E)=99.032 E(BOND)=280.901 E(ANGL)=455.989 | | E(IMPR)=118.990 E(VDW )=13.873 E(CDIH)=16.225 E(NOE )=13.137 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1696.759 E(kin)=799.392 temperature=996.958 | | Etotal =897.367 grad(E)=100.146 E(BOND)=321.210 E(ANGL)=437.635 | | E(IMPR)=90.904 E(VDW )=13.592 E(CDIH)=18.811 E(NOE )=15.214 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1696.247 E(kin)=819.045 temperature=1021.468 | | Etotal =877.202 grad(E)=101.370 E(BOND)=298.179 E(ANGL)=421.846 | | E(IMPR)=97.232 E(VDW )=14.251 E(CDIH)=23.217 E(NOE )=22.477 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1712.447 E(kin)=771.267 temperature=961.882 | | Etotal =941.179 grad(E)=102.041 E(BOND)=317.840 E(ANGL)=449.290 | | E(IMPR)=114.564 E(VDW )=14.483 E(CDIH)=19.295 E(NOE )=25.707 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1702.717 E(kin)=772.577 temperature=963.515 | | Etotal =930.140 grad(E)=102.008 E(BOND)=308.936 E(ANGL)=459.368 | | E(IMPR)=99.770 E(VDW )=14.018 E(CDIH)=21.115 E(NOE )=26.932 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1699.871 E(kin)=797.211 temperature=994.238 | | Etotal =902.660 grad(E)=99.646 E(BOND)=354.224 E(ANGL)=393.693 | | E(IMPR)=113.759 E(VDW )=15.085 E(CDIH)=16.142 E(NOE )=9.758 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1704.354 E(kin)=768.746 temperature=958.738 | | Etotal =935.608 grad(E)=103.714 E(BOND)=296.463 E(ANGL)=482.694 | | E(IMPR)=108.662 E(VDW )=15.286 E(CDIH)=15.465 E(NOE )=17.037 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1687.539 E(kin)=792.263 temperature=988.067 | | Etotal =895.276 grad(E)=101.833 E(BOND)=311.279 E(ANGL)=417.542 | | E(IMPR)=113.047 E(VDW )=15.041 E(CDIH)=11.646 E(NOE )=26.722 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1700.842 E(kin)=785.539 temperature=979.681 | | Etotal =915.303 grad(E)=105.147 E(BOND)=346.281 E(ANGL)=405.538 | | E(IMPR)=108.196 E(VDW )=16.071 E(CDIH)=12.529 E(NOE )=26.687 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1717.194 E(kin)=812.206 temperature=1012.938 | | Etotal =904.989 grad(E)=101.905 E(BOND)=291.301 E(ANGL)=453.406 | | E(IMPR)=102.108 E(VDW )=16.886 E(CDIH)=16.218 E(NOE )=25.071 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1712.251 E(kin)=786.779 temperature=981.227 | | Etotal =925.473 grad(E)=101.936 E(BOND)=299.089 E(ANGL)=450.226 | | E(IMPR)=107.695 E(VDW )=16.919 E(CDIH)=18.103 E(NOE )=33.440 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1728.395 E(kin)=795.036 temperature=991.525 | | Etotal =933.359 grad(E)=106.641 E(BOND)=335.281 E(ANGL)=438.249 | | E(IMPR)=100.193 E(VDW )=17.236 E(CDIH)=18.069 E(NOE )=24.332 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1712.944 E(kin)=851.182 temperature=1061.547 | | Etotal =861.762 grad(E)=104.746 E(BOND)=268.867 E(ANGL)=416.512 | | E(IMPR)=119.234 E(VDW )=16.451 E(CDIH)=14.145 E(NOE )=26.554 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1677.842 E(kin)=756.422 temperature=943.368 | | Etotal =921.420 grad(E)=101.794 E(BOND)=310.029 E(ANGL)=453.485 | | E(IMPR)=105.556 E(VDW )=17.492 E(CDIH)=16.954 E(NOE )=17.903 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1678.765 E(kin)=800.077 temperature=997.812 | | Etotal =878.688 grad(E)=97.013 E(BOND)=297.601 E(ANGL)=420.076 | | E(IMPR)=109.790 E(VDW )=18.831 E(CDIH)=18.314 E(NOE )=14.077 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1691.523 E(kin)=771.449 temperature=962.109 | | Etotal =920.074 grad(E)=105.231 E(BOND)=304.298 E(ANGL)=442.552 | | E(IMPR)=116.476 E(VDW )=19.287 E(CDIH)=18.292 E(NOE )=19.169 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1693.088 E(kin)=785.153 temperature=979.200 | | Etotal =907.935 grad(E)=101.958 E(BOND)=322.922 E(ANGL)=424.865 | | E(IMPR)=112.260 E(VDW )=19.885 E(CDIH)=16.647 E(NOE )=11.356 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1692.042 E(kin)=794.182 temperature=990.459 | | Etotal =897.861 grad(E)=102.462 E(BOND)=305.496 E(ANGL)=421.711 | | E(IMPR)=113.326 E(VDW )=20.759 E(CDIH)=21.338 E(NOE )=15.230 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1711.347 E(kin)=758.710 temperature=946.221 | | Etotal =952.637 grad(E)=104.616 E(BOND)=328.070 E(ANGL)=441.940 | | E(IMPR)=122.983 E(VDW )=20.779 E(CDIH)=26.550 E(NOE )=12.316 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1731.648 E(kin)=759.070 temperature=946.670 | | Etotal =972.578 grad(E)=106.226 E(BOND)=324.772 E(ANGL)=440.431 | | E(IMPR)=144.932 E(VDW )=20.178 E(CDIH)=22.547 E(NOE )=19.718 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1724.368 E(kin)=768.731 temperature=958.719 | | Etotal =955.636 grad(E)=105.164 E(BOND)=324.861 E(ANGL)=440.404 | | E(IMPR)=132.719 E(VDW )=18.600 E(CDIH)=26.249 E(NOE )=12.804 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1693.261 E(kin)=807.938 temperature=1007.616 | | Etotal =885.323 grad(E)=101.594 E(BOND)=293.625 E(ANGL)=427.810 | | E(IMPR)=117.551 E(VDW )=17.842 E(CDIH)=17.505 E(NOE )=10.990 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1709.654 E(kin)=816.890 temperature=1018.780 | | Etotal =892.764 grad(E)=101.481 E(BOND)=317.661 E(ANGL)=409.651 | | E(IMPR)=112.098 E(VDW )=18.107 E(CDIH)=18.962 E(NOE )=16.284 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1725.349 E(kin)=829.278 temperature=1034.229 | | Etotal =896.071 grad(E)=99.123 E(BOND)=296.833 E(ANGL)=460.322 | | E(IMPR)=84.200 E(VDW )=18.573 E(CDIH)=18.855 E(NOE )=17.288 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1749.396 E(kin)=784.726 temperature=978.667 | | Etotal =964.670 grad(E)=109.343 E(BOND)=334.172 E(ANGL)=449.657 | | E(IMPR)=120.573 E(VDW )=16.970 E(CDIH)=26.549 E(NOE )=16.749 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1719.826 E(kin)=805.652 temperature=1004.765 | | Etotal =914.173 grad(E)=104.773 E(BOND)=322.887 E(ANGL)=403.588 | | E(IMPR)=129.736 E(VDW )=17.573 E(CDIH)=21.880 E(NOE )=18.510 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1718.758 E(kin)=794.944 temperature=991.410 | | Etotal =923.814 grad(E)=104.358 E(BOND)=333.340 E(ANGL)=448.907 | | E(IMPR)=88.050 E(VDW )=15.788 E(CDIH)=17.732 E(NOE )=19.997 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1728.952 E(kin)=808.542 temperature=1008.368 | | Etotal =920.411 grad(E)=105.755 E(BOND)=299.144 E(ANGL)=448.956 | | E(IMPR)=111.349 E(VDW )=15.444 E(CDIH)=25.135 E(NOE )=20.382 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1705.114 E(kin)=771.498 temperature=962.169 | | Etotal =933.617 grad(E)=97.950 E(BOND)=345.224 E(ANGL)=457.683 | | E(IMPR)=78.274 E(VDW )=15.817 E(CDIH)=21.767 E(NOE )=14.853 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1706.235 E(kin)=817.928 temperature=1020.074 | | Etotal =888.307 grad(E)=100.934 E(BOND)=294.049 E(ANGL)=424.704 | | E(IMPR)=110.098 E(VDW )=15.837 E(CDIH)=19.037 E(NOE )=24.583 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1709.558 E(kin)=758.963 temperature=946.537 | | Etotal =950.595 grad(E)=105.224 E(BOND)=346.247 E(ANGL)=426.722 | | E(IMPR)=121.823 E(VDW )=15.106 E(CDIH)=24.188 E(NOE )=16.509 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1707.164 E(kin)=793.799 temperature=989.983 | | Etotal =913.365 grad(E)=103.754 E(BOND)=323.525 E(ANGL)=427.617 | | E(IMPR)=109.530 E(VDW )=14.766 E(CDIH)=17.927 E(NOE )=20.001 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1696.605 E(kin)=821.059 temperature=1023.979 | | Etotal =875.547 grad(E)=99.991 E(BOND)=312.048 E(ANGL)=403.807 | | E(IMPR)=111.636 E(VDW )=14.756 E(CDIH)=15.460 E(NOE )=17.839 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1691.034 E(kin)=812.226 temperature=1012.963 | | Etotal =878.808 grad(E)=99.658 E(BOND)=335.218 E(ANGL)=390.738 | | E(IMPR)=102.265 E(VDW )=12.827 E(CDIH)=16.927 E(NOE )=20.833 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1696.131 E(kin)=793.182 temperature=989.213 | | Etotal =902.948 grad(E)=98.852 E(BOND)=300.126 E(ANGL)=458.194 | | E(IMPR)=100.869 E(VDW )=12.424 E(CDIH)=17.388 E(NOE )=13.948 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1698.275 E(kin)=785.779 temperature=979.980 | | Etotal =912.497 grad(E)=100.067 E(BOND)=343.545 E(ANGL)=433.580 | | E(IMPR)=93.127 E(VDW )=12.573 E(CDIH)=13.520 E(NOE )=16.152 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1684.385 E(kin)=779.960 temperature=972.723 | | Etotal =904.425 grad(E)=101.175 E(BOND)=349.174 E(ANGL)=413.162 | | E(IMPR)=95.294 E(VDW )=13.245 E(CDIH)=19.452 E(NOE )=14.099 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1686.714 E(kin)=804.083 temperature=1002.808 | | Etotal =882.631 grad(E)=95.693 E(BOND)=277.652 E(ANGL)=465.856 | | E(IMPR)=81.818 E(VDW )=12.862 E(CDIH)=25.695 E(NOE )=18.748 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1705.497 E(kin)=863.442 temperature=1076.837 | | Etotal =842.055 grad(E)=94.500 E(BOND)=281.687 E(ANGL)=396.891 | | E(IMPR)=97.070 E(VDW )=13.842 E(CDIH)=27.057 E(NOE )=25.507 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1706.229 E(kin)=809.806 temperature=1009.945 | | Etotal =896.423 grad(E)=98.756 E(BOND)=352.873 E(ANGL)=380.911 | | E(IMPR)=93.970 E(VDW )=13.458 E(CDIH)=28.805 E(NOE )=26.407 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1695.554 E(kin)=836.030 temperature=1042.650 | | Etotal =859.524 grad(E)=95.422 E(BOND)=315.770 E(ANGL)=390.396 | | E(IMPR)=91.161 E(VDW )=13.363 E(CDIH)=25.781 E(NOE )=23.052 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1718.531 E(kin)=798.358 temperature=995.668 | | Etotal =920.174 grad(E)=102.209 E(BOND)=313.079 E(ANGL)=430.848 | | E(IMPR)=106.116 E(VDW )=14.172 E(CDIH)=23.355 E(NOE )=32.603 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1716.119 E(kin)=798.952 temperature=996.409 | | Etotal =917.167 grad(E)=101.647 E(BOND)=320.894 E(ANGL)=414.597 | | E(IMPR)=130.295 E(VDW )=14.491 E(CDIH)=17.528 E(NOE )=19.363 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1702.138 E(kin)=792.463 temperature=988.316 | | Etotal =909.675 grad(E)=99.958 E(BOND)=343.973 E(ANGL)=395.240 | | E(IMPR)=113.314 E(VDW )=16.177 E(CDIH)=18.528 E(NOE )=22.443 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1703.147 E(kin)=808.596 temperature=1008.436 | | Etotal =894.552 grad(E)=98.746 E(BOND)=267.225 E(ANGL)=444.835 | | E(IMPR)=115.492 E(VDW )=17.449 E(CDIH)=24.052 E(NOE )=25.498 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1724.875 E(kin)=770.069 temperature=960.388 | | Etotal =954.806 grad(E)=103.420 E(BOND)=309.294 E(ANGL)=447.494 | | E(IMPR)=140.704 E(VDW )=18.225 E(CDIH)=17.460 E(NOE )=21.630 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1699.374 E(kin)=797.476 temperature=994.568 | | Etotal =901.898 grad(E)=102.616 E(BOND)=292.766 E(ANGL)=453.787 | | E(IMPR)=108.610 E(VDW )=18.715 E(CDIH)=11.964 E(NOE )=16.057 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1699.921 E(kin)=779.032 temperature=971.565 | | Etotal =920.889 grad(E)=100.670 E(BOND)=311.123 E(ANGL)=445.788 | | E(IMPR)=110.034 E(VDW )=18.790 E(CDIH)=17.556 E(NOE )=17.599 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1674.370 E(kin)=810.542 temperature=1010.863 | | Etotal =863.829 grad(E)=95.453 E(BOND)=294.693 E(ANGL)=417.652 | | E(IMPR)=103.071 E(VDW )=18.118 E(CDIH)=20.736 E(NOE )=9.560 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1695.201 E(kin)=753.632 temperature=939.888 | | Etotal =941.569 grad(E)=102.491 E(BOND)=291.100 E(ANGL)=500.609 | | E(IMPR)=98.066 E(VDW )=16.154 E(CDIH)=19.086 E(NOE )=16.554 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1704.288 E(kin)=851.418 temperature=1061.841 | | Etotal =852.870 grad(E)=94.751 E(BOND)=308.953 E(ANGL)=376.379 | | E(IMPR)=112.123 E(VDW )=15.951 E(CDIH)=17.968 E(NOE )=21.496 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1712.870 E(kin)=775.441 temperature=967.088 | | Etotal =937.428 grad(E)=102.905 E(BOND)=316.426 E(ANGL)=422.739 | | E(IMPR)=143.576 E(VDW )=16.345 E(CDIH)=14.422 E(NOE )=23.921 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1702.208 E(kin)=794.154 temperature=990.425 | | Etotal =908.054 grad(E)=98.069 E(BOND)=342.600 E(ANGL)=399.756 | | E(IMPR)=114.704 E(VDW )=16.601 E(CDIH)=16.743 E(NOE )=17.649 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1703.053 E(kin)=794.160 temperature=990.433 | | Etotal =908.892 grad(E)=98.917 E(BOND)=288.809 E(ANGL)=455.659 | | E(IMPR)=111.403 E(VDW )=16.998 E(CDIH)=18.266 E(NOE )=17.758 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1713.046 E(kin)=822.895 temperature=1026.269 | | Etotal =890.151 grad(E)=96.915 E(BOND)=275.504 E(ANGL)=434.802 | | E(IMPR)=118.212 E(VDW )=16.181 E(CDIH)=15.864 E(NOE )=29.589 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1686.849 E(kin)=810.693 temperature=1011.051 | | Etotal =876.156 grad(E)=93.088 E(BOND)=329.363 E(ANGL)=379.003 | | E(IMPR)=105.739 E(VDW )=17.191 E(CDIH)=12.676 E(NOE )=32.184 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1706.088 E(kin)=743.425 temperature=927.158 | | Etotal =962.663 grad(E)=101.368 E(BOND)=309.232 E(ANGL)=482.103 | | E(IMPR)=115.482 E(VDW )=17.344 E(CDIH)=15.602 E(NOE )=22.899 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1708.307 E(kin)=859.515 temperature=1071.940 | | Etotal =848.792 grad(E)=99.045 E(BOND)=261.097 E(ANGL)=418.852 | | E(IMPR)=119.869 E(VDW )=18.458 E(CDIH)=15.665 E(NOE )=14.849 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2316.612 E(kin)=802.070 temperature=1000.298 | | Etotal =1514.542 grad(E)=114.227 E(BOND)=309.978 E(ANGL)=404.411 | | E(IMPR)=125.932 E(VDW )=11.704 E(CDIH)=643.985 E(NOE )=18.531 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1581.302 E(kin)=815.873 temperature=1017.512 | | Etotal =765.429 grad(E)=83.652 E(BOND)=237.927 E(ANGL)=334.626 | | E(IMPR)=89.603 E(VDW )=12.329 E(CDIH)=29.785 E(NOE )=61.159 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07106 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1585.541 E(kin)=815.873 temperature=1017.512 | | Etotal =769.668 grad(E)=83.653 E(BOND)=237.927 E(ANGL)=334.626 | | E(IMPR)=89.603 E(VDW )=16.568 E(CDIH)=29.785 E(NOE )=61.159 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1557.996 E(kin)=702.054 temperature=875.563 | | Etotal =855.942 grad(E)=90.222 E(BOND)=251.265 E(ANGL)=392.427 | | E(IMPR)=100.705 E(VDW )=17.620 E(CDIH)=47.120 E(NOE )=46.805 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972847 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1563.963 E(kin)=702.054 temperature=875.563 | | Etotal =861.910 grad(E)=90.226 E(BOND)=251.265 E(ANGL)=392.427 | | E(IMPR)=100.705 E(VDW )=23.588 E(CDIH)=47.120 E(NOE )=46.805 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1483.645 E(kin)=692.780 temperature=863.997 | | Etotal =790.865 grad(E)=88.674 E(BOND)=217.801 E(ANGL)=338.285 | | E(IMPR)=100.593 E(VDW )=29.498 E(CDIH)=33.842 E(NOE )=70.847 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01647 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1493.880 E(kin)=692.780 temperature=863.997 | | Etotal =801.100 grad(E)=88.680 E(BOND)=217.801 E(ANGL)=338.285 | | E(IMPR)=100.593 E(VDW )=39.733 E(CDIH)=33.842 E(NOE )=70.847 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1379.182 E(kin)=654.059 temperature=815.706 | | Etotal =725.123 grad(E)=82.178 E(BOND)=195.811 E(ANGL)=329.030 | | E(IMPR)=89.613 E(VDW )=23.989 E(CDIH)=20.838 E(NOE )=65.842 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01963 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1387.206 E(kin)=654.059 temperature=815.706 | | Etotal =733.147 grad(E)=82.183 E(BOND)=195.811 E(ANGL)=329.030 | | E(IMPR)=89.613 E(VDW )=32.013 E(CDIH)=20.838 E(NOE )=65.842 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1311.169 E(kin)=614.800 temperature=766.744 | | Etotal =696.369 grad(E)=78.211 E(BOND)=217.414 E(ANGL)=283.030 | | E(IMPR)=82.845 E(VDW )=24.769 E(CDIH)=21.892 E(NOE )=66.418 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02233 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1319.044 E(kin)=614.800 temperature=766.744 | | Etotal =704.244 grad(E)=78.217 E(BOND)=217.414 E(ANGL)=283.030 | | E(IMPR)=82.845 E(VDW )=32.644 E(CDIH)=21.892 E(NOE )=66.418 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1255.261 E(kin)=557.732 temperature=695.572 | | Etotal =697.529 grad(E)=81.588 E(BOND)=221.630 E(ANGL)=295.985 | | E(IMPR)=73.293 E(VDW )=30.170 E(CDIH)=17.997 E(NOE )=58.453 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993675 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1264.738 E(kin)=557.732 temperature=695.572 | | Etotal =707.006 grad(E)=81.601 E(BOND)=221.630 E(ANGL)=295.985 | | E(IMPR)=73.293 E(VDW )=39.647 E(CDIH)=17.997 E(NOE )=58.453 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1153.719 E(kin)=495.187 temperature=617.570 | | Etotal =658.531 grad(E)=73.949 E(BOND)=205.184 E(ANGL)=277.922 | | E(IMPR)=64.675 E(VDW )=15.869 E(CDIH)=48.110 E(NOE )=46.772 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.950108 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1157.497 E(kin)=495.187 temperature=617.570 | | Etotal =662.310 grad(E)=73.953 E(BOND)=205.184 E(ANGL)=277.922 | | E(IMPR)=64.675 E(VDW )=19.647 E(CDIH)=48.110 E(NOE )=46.772 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1075.418 E(kin)=503.522 temperature=627.965 | | Etotal =571.896 grad(E)=71.558 E(BOND)=178.702 E(ANGL)=218.723 | | E(IMPR)=66.516 E(VDW )=35.328 E(CDIH)=21.677 E(NOE )=50.951 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04661 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1085.331 E(kin)=503.522 temperature=627.965 | | Etotal =581.809 grad(E)=71.552 E(BOND)=178.702 E(ANGL)=218.723 | | E(IMPR)=66.516 E(VDW )=45.241 E(CDIH)=21.677 E(NOE )=50.951 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1011.566 E(kin)=451.691 temperature=563.324 | | Etotal =559.875 grad(E)=70.546 E(BOND)=160.499 E(ANGL)=218.571 | | E(IMPR)=67.652 E(VDW )=32.449 E(CDIH)=23.305 E(NOE )=57.401 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02423 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1020.223 E(kin)=451.691 temperature=563.324 | | Etotal =568.532 grad(E)=70.567 E(BOND)=160.499 E(ANGL)=218.571 | | E(IMPR)=67.652 E(VDW )=41.106 E(CDIH)=23.305 E(NOE )=57.401 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=907.362 E(kin)=402.655 temperature=502.169 | | Etotal =504.707 grad(E)=69.043 E(BOND)=144.907 E(ANGL)=205.567 | | E(IMPR)=63.918 E(VDW )=27.188 E(CDIH)=12.026 E(NOE )=51.101 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00434 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=913.405 E(kin)=402.655 temperature=502.169 | | Etotal =510.751 grad(E)=69.071 E(BOND)=144.907 E(ANGL)=205.567 | | E(IMPR)=63.918 E(VDW )=33.232 E(CDIH)=12.026 E(NOE )=51.101 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=842.110 E(kin)=366.313 temperature=456.845 | | Etotal =475.798 grad(E)=64.833 E(BOND)=146.922 E(ANGL)=170.655 | | E(IMPR)=59.990 E(VDW )=20.415 E(CDIH)=15.688 E(NOE )=62.128 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01521 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=845.030 E(kin)=366.313 temperature=456.845 | | Etotal =478.717 grad(E)=64.851 E(BOND)=146.922 E(ANGL)=170.655 | | E(IMPR)=59.990 E(VDW )=23.334 E(CDIH)=15.688 E(NOE )=62.128 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=767.699 E(kin)=326.031 temperature=406.607 | | Etotal =441.669 grad(E)=59.326 E(BOND)=132.782 E(ANGL)=174.390 | | E(IMPR)=44.302 E(VDW )=23.447 E(CDIH)=11.025 E(NOE )=55.723 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01652 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=770.445 E(kin)=326.031 temperature=406.607 | | Etotal =444.414 grad(E)=59.322 E(BOND)=132.782 E(ANGL)=174.390 | | E(IMPR)=44.302 E(VDW )=26.192 E(CDIH)=11.025 E(NOE )=55.723 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=677.779 E(kin)=280.857 temperature=350.269 | | Etotal =396.922 grad(E)=56.966 E(BOND)=113.283 E(ANGL)=158.657 | | E(IMPR)=36.310 E(VDW )=20.806 E(CDIH)=7.009 E(NOE )=60.858 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00077 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=680.228 E(kin)=280.857 temperature=350.269 | | Etotal =399.372 grad(E)=57.000 E(BOND)=113.283 E(ANGL)=158.657 | | E(IMPR)=36.310 E(VDW )=23.256 E(CDIH)=7.009 E(NOE )=60.858 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=594.098 E(kin)=247.842 temperature=309.095 | | Etotal =346.255 grad(E)=55.520 E(BOND)=92.282 E(ANGL)=129.688 | | E(IMPR)=29.216 E(VDW )=10.819 E(CDIH)=18.354 E(NOE )=65.897 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03032 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=593.580 E(kin)=247.842 temperature=309.095 | | Etotal =345.738 grad(E)=55.529 E(BOND)=92.282 E(ANGL)=129.688 | | E(IMPR)=29.216 E(VDW )=10.302 E(CDIH)=18.354 E(NOE )=65.897 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=515.884 E(kin)=203.602 temperature=253.921 | | Etotal =312.283 grad(E)=47.899 E(BOND)=76.422 E(ANGL)=116.600 | | E(IMPR)=30.308 E(VDW )=18.826 E(CDIH)=9.805 E(NOE )=60.321 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01568 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=516.240 E(kin)=203.602 temperature=253.921 | | Etotal =312.639 grad(E)=47.945 E(BOND)=76.422 E(ANGL)=116.600 | | E(IMPR)=30.308 E(VDW )=19.182 E(CDIH)=9.805 E(NOE )=60.321 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=434.187 E(kin)=155.993 temperature=194.546 | | Etotal =278.194 grad(E)=45.643 E(BOND)=62.622 E(ANGL)=101.884 | | E(IMPR)=32.875 E(VDW )=9.340 E(CDIH)=14.085 E(NOE )=57.388 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972730 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=433.804 E(kin)=155.993 temperature=194.546 | | Etotal =277.811 grad(E)=45.656 E(BOND)=62.622 E(ANGL)=101.884 | | E(IMPR)=32.875 E(VDW )=8.957 E(CDIH)=14.085 E(NOE )=57.388 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.867 E(kin)=120.620 temperature=150.430 | | Etotal =227.247 grad(E)=40.092 E(BOND)=49.689 E(ANGL)=82.192 | | E(IMPR)=16.705 E(VDW )=5.548 E(CDIH)=10.363 E(NOE )=62.751 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00287 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.794 E(kin)=120.620 temperature=150.430 | | Etotal =226.175 grad(E)=40.097 E(BOND)=49.689 E(ANGL)=82.192 | | E(IMPR)=16.705 E(VDW )=4.475 E(CDIH)=10.363 E(NOE )=62.751 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=265.713 E(kin)=78.884 temperature=98.379 | | Etotal =186.830 grad(E)=34.451 E(BOND)=34.067 E(ANGL)=59.107 | | E(IMPR)=17.847 E(VDW )=7.450 E(CDIH)=17.486 E(NOE )=50.873 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983795 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =136.303 grad(E)=3.569 E(BOND)=5.315 E(ANGL)=24.463 | | E(IMPR)=3.573 E(VDW )=32.779 E(CDIH)=16.421 E(NOE )=53.752 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =131.067 grad(E)=1.983 E(BOND)=4.827 E(ANGL)=23.248 | | E(IMPR)=3.160 E(VDW )=28.257 E(CDIH)=15.291 E(NOE )=56.283 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =128.676 grad(E)=1.497 E(BOND)=5.068 E(ANGL)=22.598 | | E(IMPR)=3.129 E(VDW )=26.518 E(CDIH)=15.065 E(NOE )=56.299 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =126.779 grad(E)=1.141 E(BOND)=4.850 E(ANGL)=21.642 | | E(IMPR)=2.658 E(VDW )=25.396 E(CDIH)=14.830 E(NOE )=57.404 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =125.511 grad(E)=1.077 E(BOND)=4.676 E(ANGL)=21.567 | | E(IMPR)=2.635 E(VDW )=24.903 E(CDIH)=14.706 E(NOE )=57.024 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =124.430 grad(E)=1.240 E(BOND)=4.094 E(ANGL)=20.984 | | E(IMPR)=2.873 E(VDW )=24.164 E(CDIH)=14.600 E(NOE )=57.715 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =123.303 grad(E)=1.333 E(BOND)=4.226 E(ANGL)=21.263 | | E(IMPR)=2.860 E(VDW )=22.917 E(CDIH)=14.311 E(NOE )=57.726 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =121.547 grad(E)=1.174 E(BOND)=4.350 E(ANGL)=21.257 | | E(IMPR)=2.996 E(VDW )=21.367 E(CDIH)=15.102 E(NOE )=56.474 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =120.134 grad(E)=1.246 E(BOND)=4.290 E(ANGL)=21.009 | | E(IMPR)=2.849 E(VDW )=20.302 E(CDIH)=15.706 E(NOE )=55.977 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =119.122 grad(E)=0.939 E(BOND)=4.006 E(ANGL)=20.677 | | E(IMPR)=2.893 E(VDW )=19.357 E(CDIH)=15.466 E(NOE )=56.723 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =118.277 grad(E)=1.097 E(BOND)=3.849 E(ANGL)=19.848 | | E(IMPR)=2.888 E(VDW )=19.262 E(CDIH)=14.667 E(NOE )=57.762 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =117.364 grad(E)=0.893 E(BOND)=3.576 E(ANGL)=19.878 | | E(IMPR)=2.724 E(VDW )=18.513 E(CDIH)=14.240 E(NOE )=58.433 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =116.812 grad(E)=0.865 E(BOND)=3.451 E(ANGL)=19.850 | | E(IMPR)=2.599 E(VDW )=18.465 E(CDIH)=14.096 E(NOE )=58.350 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =116.207 grad(E)=0.853 E(BOND)=3.868 E(ANGL)=19.778 | | E(IMPR)=2.567 E(VDW )=18.110 E(CDIH)=14.002 E(NOE )=57.882 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =115.821 grad(E)=0.585 E(BOND)=3.787 E(ANGL)=19.850 | | E(IMPR)=2.599 E(VDW )=18.156 E(CDIH)=14.048 E(NOE )=57.382 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =115.542 grad(E)=0.613 E(BOND)=3.757 E(ANGL)=19.651 | | E(IMPR)=2.596 E(VDW )=17.972 E(CDIH)=13.844 E(NOE )=57.722 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0001 ----------------------- | Etotal =115.328 grad(E)=0.594 E(BOND)=3.607 E(ANGL)=19.590 | | E(IMPR)=2.583 E(VDW )=17.916 E(CDIH)=13.725 E(NOE )=57.907 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =115.114 grad(E)=0.302 E(BOND)=3.643 E(ANGL)=19.605 | | E(IMPR)=2.567 E(VDW )=17.773 E(CDIH)=13.921 E(NOE )=57.606 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =114.965 grad(E)=0.418 E(BOND)=3.747 E(ANGL)=19.664 | | E(IMPR)=2.553 E(VDW )=17.479 E(CDIH)=13.954 E(NOE )=57.569 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =114.794 grad(E)=0.410 E(BOND)=3.793 E(ANGL)=19.592 | | E(IMPR)=2.565 E(VDW )=17.439 E(CDIH)=14.133 E(NOE )=57.271 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =114.615 grad(E)=0.493 E(BOND)=3.629 E(ANGL)=19.640 | | E(IMPR)=2.538 E(VDW )=17.448 E(CDIH)=14.166 E(NOE )=57.195 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =114.433 grad(E)=0.412 E(BOND)=3.630 E(ANGL)=19.597 | | E(IMPR)=2.545 E(VDW )=17.575 E(CDIH)=14.033 E(NOE )=57.054 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =114.275 grad(E)=0.475 E(BOND)=3.592 E(ANGL)=19.704 | | E(IMPR)=2.591 E(VDW )=17.612 E(CDIH)=14.091 E(NOE )=56.685 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =114.093 grad(E)=0.561 E(BOND)=3.601 E(ANGL)=19.803 | | E(IMPR)=2.609 E(VDW )=17.371 E(CDIH)=14.146 E(NOE )=56.563 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =113.909 grad(E)=0.536 E(BOND)=3.601 E(ANGL)=19.856 | | E(IMPR)=2.578 E(VDW )=17.250 E(CDIH)=14.118 E(NOE )=56.506 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =113.716 grad(E)=0.353 E(BOND)=3.610 E(ANGL)=19.897 | | E(IMPR)=2.561 E(VDW )=17.331 E(CDIH)=13.970 E(NOE )=56.348 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =113.621 grad(E)=0.258 E(BOND)=3.570 E(ANGL)=19.849 | | E(IMPR)=2.570 E(VDW )=17.353 E(CDIH)=13.961 E(NOE )=56.318 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =113.557 grad(E)=0.263 E(BOND)=3.559 E(ANGL)=19.789 | | E(IMPR)=2.574 E(VDW )=17.324 E(CDIH)=13.912 E(NOE )=56.399 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =113.472 grad(E)=0.259 E(BOND)=3.551 E(ANGL)=19.766 | | E(IMPR)=2.608 E(VDW )=17.278 E(CDIH)=13.879 E(NOE )=56.391 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =113.377 grad(E)=0.435 E(BOND)=3.626 E(ANGL)=19.912 | | E(IMPR)=2.585 E(VDW )=17.217 E(CDIH)=13.990 E(NOE )=56.048 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =113.250 grad(E)=0.454 E(BOND)=3.614 E(ANGL)=19.816 | | E(IMPR)=2.568 E(VDW )=17.098 E(CDIH)=13.911 E(NOE )=56.242 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =113.049 grad(E)=0.545 E(BOND)=3.538 E(ANGL)=19.557 | | E(IMPR)=2.536 E(VDW )=17.015 E(CDIH)=13.622 E(NOE )=56.781 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =112.892 grad(E)=0.489 E(BOND)=3.523 E(ANGL)=19.450 | | E(IMPR)=2.587 E(VDW )=17.213 E(CDIH)=13.608 E(NOE )=56.510 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =112.712 grad(E)=0.505 E(BOND)=3.579 E(ANGL)=19.595 | | E(IMPR)=2.544 E(VDW )=17.251 E(CDIH)=13.309 E(NOE )=56.434 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =112.483 grad(E)=0.559 E(BOND)=3.486 E(ANGL)=19.633 | | E(IMPR)=2.579 E(VDW )=17.016 E(CDIH)=13.076 E(NOE )=56.695 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =112.232 grad(E)=0.744 E(BOND)=3.528 E(ANGL)=19.887 | | E(IMPR)=2.658 E(VDW )=16.831 E(CDIH)=12.835 E(NOE )=56.493 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =111.981 grad(E)=0.624 E(BOND)=3.667 E(ANGL)=19.868 | | E(IMPR)=2.744 E(VDW )=16.640 E(CDIH)=12.783 E(NOE )=56.279 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =111.642 grad(E)=0.412 E(BOND)=3.641 E(ANGL)=19.972 | | E(IMPR)=2.774 E(VDW )=16.377 E(CDIH)=13.162 E(NOE )=55.716 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =111.411 grad(E)=0.558 E(BOND)=3.534 E(ANGL)=19.623 | | E(IMPR)=2.754 E(VDW )=16.459 E(CDIH)=13.169 E(NOE )=55.872 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =111.171 grad(E)=0.505 E(BOND)=3.477 E(ANGL)=19.768 | | E(IMPR)=2.762 E(VDW )=16.052 E(CDIH)=12.714 E(NOE )=56.398 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.096 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.096 E(NOE)= 42.292 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.836373E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.260 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.805 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.531 Energy= 0.038 C= 1.000 Equil= -31.762 Delta= -11.231 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.949 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.94883 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.357544E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.512 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.511532 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.356 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.356132 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_33.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_33.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 34.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 514367229. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.25958 -0.14471 -0.08015 ang. mom. [amu A/ps] : -33886.54121 78328.50617 -24176.01248 kin. ener. [Kcal/mol] : 3.04576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1614.051 E(kin)=834.522 temperature=1040.770 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2019.826 E(kin)=840.439 temperature=1048.150 | | Etotal =1179.387 grad(E)=60.815 E(BOND)=248.516 E(ANGL)=383.545 | | E(IMPR)=93.574 E(VDW )=11.071 E(CDIH)=145.570 E(NOE )=297.110 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1926.428 E(kin)=809.042 temperature=1008.992 | | Etotal =1117.386 grad(E)=57.622 E(BOND)=254.899 E(ANGL)=345.790 | | E(IMPR)=75.758 E(VDW )=13.033 E(CDIH)=131.140 E(NOE )=296.766 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1846.928 E(kin)=802.990 temperature=1001.444 | | Etotal =1043.938 grad(E)=59.165 E(BOND)=222.052 E(ANGL)=388.005 | | E(IMPR)=102.567 E(VDW )=15.099 E(CDIH)=94.811 E(NOE )=221.405 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1776.851 E(kin)=786.105 temperature=980.387 | | Etotal =990.746 grad(E)=57.206 E(BOND)=221.750 E(ANGL)=364.725 | | E(IMPR)=69.308 E(VDW )=17.503 E(CDIH)=87.532 E(NOE )=229.927 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1781.511 E(kin)=781.366 temperature=974.476 | | Etotal =1000.145 grad(E)=57.055 E(BOND)=213.246 E(ANGL)=358.785 | | E(IMPR)=84.347 E(VDW )=16.161 E(CDIH)=87.854 E(NOE )=239.752 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1752.575 E(kin)=856.504 temperature=1068.184 | | Etotal =896.072 grad(E)=54.838 E(BOND)=209.640 E(ANGL)=327.252 | | E(IMPR)=80.309 E(VDW )=17.686 E(CDIH)=95.305 E(NOE )=165.879 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1747.978 E(kin)=819.586 temperature=1022.142 | | Etotal =928.392 grad(E)=55.039 E(BOND)=199.281 E(ANGL)=381.153 | | E(IMPR)=93.747 E(VDW )=19.561 E(CDIH)=102.050 E(NOE )=132.599 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1623.775 E(kin)=841.120 temperature=1048.998 | | Etotal =782.655 grad(E)=53.857 E(BOND)=195.902 E(ANGL)=350.641 | | E(IMPR)=74.473 E(VDW )=22.969 E(CDIH)=94.283 E(NOE )=44.386 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1546.570 E(kin)=806.010 temperature=1005.211 | | Etotal =740.560 grad(E)=51.052 E(BOND)=177.589 E(ANGL)=352.358 | | E(IMPR)=88.499 E(VDW )=21.267 E(CDIH)=76.786 E(NOE )=24.060 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1602.067 E(kin)=832.273 temperature=1037.965 | | Etotal =769.794 grad(E)=53.695 E(BOND)=184.159 E(ANGL)=366.693 | | E(IMPR)=80.050 E(VDW )=20.861 E(CDIH)=68.565 E(NOE )=49.467 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1553.062 E(kin)=799.770 temperature=997.429 | | Etotal =753.292 grad(E)=53.848 E(BOND)=191.586 E(ANGL)=352.079 | | E(IMPR)=105.657 E(VDW )=19.578 E(CDIH)=46.914 E(NOE )=37.477 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1617.561 E(kin)=810.154 temperature=1010.380 | | Etotal =807.407 grad(E)=55.648 E(BOND)=189.171 E(ANGL)=371.216 | | E(IMPR)=105.708 E(VDW )=19.017 E(CDIH)=57.385 E(NOE )=64.910 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1554.821 E(kin)=792.226 temperature=988.020 | | Etotal =762.595 grad(E)=54.929 E(BOND)=212.721 E(ANGL)=382.877 | | E(IMPR)=67.749 E(VDW )=20.022 E(CDIH)=60.996 E(NOE )=18.230 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1483.734 E(kin)=800.342 temperature=998.142 | | Etotal =683.393 grad(E)=52.959 E(BOND)=172.049 E(ANGL)=321.356 | | E(IMPR)=90.211 E(VDW )=19.940 E(CDIH)=49.186 E(NOE )=30.651 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1533.173 E(kin)=770.208 temperature=960.560 | | Etotal =762.966 grad(E)=54.696 E(BOND)=198.264 E(ANGL)=375.293 | | E(IMPR)=70.766 E(VDW )=25.010 E(CDIH)=52.822 E(NOE )=40.811 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1569.352 E(kin)=818.003 temperature=1020.168 | | Etotal =751.349 grad(E)=54.793 E(BOND)=204.408 E(ANGL)=373.623 | | E(IMPR)=71.840 E(VDW )=26.938 E(CDIH)=48.075 E(NOE )=26.465 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1525.133 E(kin)=785.486 temperature=979.615 | | Etotal =739.647 grad(E)=55.090 E(BOND)=204.751 E(ANGL)=385.521 | | E(IMPR)=69.899 E(VDW )=27.229 E(CDIH)=37.172 E(NOE )=15.075 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1550.885 E(kin)=800.153 temperature=997.906 | | Etotal =750.732 grad(E)=54.075 E(BOND)=199.198 E(ANGL)=339.368 | | E(IMPR)=90.323 E(VDW )=29.471 E(CDIH)=57.236 E(NOE )=35.135 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1581.712 E(kin)=846.225 temperature=1055.365 | | Etotal =735.488 grad(E)=55.090 E(BOND)=198.624 E(ANGL)=342.830 | | E(IMPR)=87.500 E(VDW )=30.552 E(CDIH)=50.425 E(NOE )=25.557 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1609.913 E(kin)=819.306 temperature=1021.794 | | Etotal =790.606 grad(E)=56.012 E(BOND)=233.453 E(ANGL)=324.092 | | E(IMPR)=104.742 E(VDW )=33.304 E(CDIH)=65.374 E(NOE )=29.641 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1580.027 E(kin)=827.858 temperature=1032.459 | | Etotal =752.169 grad(E)=54.726 E(BOND)=201.511 E(ANGL)=351.971 | | E(IMPR)=78.454 E(VDW )=34.069 E(CDIH)=66.306 E(NOE )=19.857 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1598.084 E(kin)=749.590 temperature=934.848 | | Etotal =848.494 grad(E)=60.449 E(BOND)=222.806 E(ANGL)=423.273 | | E(IMPR)=70.300 E(VDW )=34.712 E(CDIH)=76.237 E(NOE )=21.167 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1573.436 E(kin)=793.101 temperature=989.111 | | Etotal =780.335 grad(E)=55.066 E(BOND)=199.672 E(ANGL)=366.088 | | E(IMPR)=91.763 E(VDW )=34.754 E(CDIH)=67.697 E(NOE )=20.361 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1600.643 E(kin)=822.159 temperature=1025.351 | | Etotal =778.484 grad(E)=54.263 E(BOND)=204.506 E(ANGL)=367.686 | | E(IMPR)=86.180 E(VDW )=34.005 E(CDIH)=67.485 E(NOE )=18.623 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1578.326 E(kin)=784.314 temperature=978.153 | | Etotal =794.012 grad(E)=56.080 E(BOND)=206.458 E(ANGL)=342.716 | | E(IMPR)=111.394 E(VDW )=33.760 E(CDIH)=61.953 E(NOE )=37.730 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1571.486 E(kin)=809.328 temperature=1009.349 | | Etotal =762.159 grad(E)=56.574 E(BOND)=214.452 E(ANGL)=360.317 | | E(IMPR)=77.958 E(VDW )=36.694 E(CDIH)=56.011 E(NOE )=16.726 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1618.197 E(kin)=826.428 temperature=1030.675 | | Etotal =791.769 grad(E)=55.355 E(BOND)=169.983 E(ANGL)=399.878 | | E(IMPR)=108.867 E(VDW )=44.025 E(CDIH)=42.976 E(NOE )=26.040 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1617.376 E(kin)=738.610 temperature=921.153 | | Etotal =878.766 grad(E)=60.629 E(BOND)=216.358 E(ANGL)=424.372 | | E(IMPR)=103.883 E(VDW )=46.286 E(CDIH)=60.119 E(NOE )=27.748 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1618.771 E(kin)=834.300 temperature=1040.493 | | Etotal =784.471 grad(E)=57.276 E(BOND)=209.859 E(ANGL)=360.071 | | E(IMPR)=76.310 E(VDW )=44.212 E(CDIH)=69.272 E(NOE )=24.747 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1654.785 E(kin)=776.946 temperature=968.965 | | Etotal =877.839 grad(E)=60.529 E(BOND)=211.236 E(ANGL)=441.155 | | E(IMPR)=91.345 E(VDW )=43.066 E(CDIH)=68.366 E(NOE )=22.671 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1608.007 E(kin)=816.078 temperature=1017.767 | | Etotal =791.929 grad(E)=57.862 E(BOND)=206.708 E(ANGL)=370.662 | | E(IMPR)=84.659 E(VDW )=40.623 E(CDIH)=51.582 E(NOE )=37.695 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1573.504 E(kin)=800.917 temperature=998.860 | | Etotal =772.587 grad(E)=56.250 E(BOND)=221.842 E(ANGL)=351.037 | | E(IMPR)=84.784 E(VDW )=37.037 E(CDIH)=41.544 E(NOE )=36.344 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1584.792 E(kin)=794.317 temperature=990.628 | | Etotal =790.476 grad(E)=56.887 E(BOND)=211.850 E(ANGL)=404.493 | | E(IMPR)=78.660 E(VDW )=33.861 E(CDIH)=42.162 E(NOE )=19.449 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1547.308 E(kin)=832.283 temperature=1037.978 | | Etotal =715.025 grad(E)=57.029 E(BOND)=199.376 E(ANGL)=348.424 | | E(IMPR)=71.918 E(VDW )=31.902 E(CDIH)=50.914 E(NOE )=12.491 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1589.522 E(kin)=762.750 temperature=951.260 | | Etotal =826.773 grad(E)=57.828 E(BOND)=223.444 E(ANGL)=399.961 | | E(IMPR)=92.059 E(VDW )=28.245 E(CDIH)=58.913 E(NOE )=24.150 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1580.037 E(kin)=784.331 temperature=978.174 | | Etotal =795.705 grad(E)=58.302 E(BOND)=237.947 E(ANGL)=386.340 | | E(IMPR)=74.536 E(VDW )=26.776 E(CDIH)=53.014 E(NOE )=17.092 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1597.499 E(kin)=777.823 temperature=970.058 | | Etotal =819.676 grad(E)=58.668 E(BOND)=218.649 E(ANGL)=413.436 | | E(IMPR)=94.771 E(VDW )=26.072 E(CDIH)=52.626 E(NOE )=14.122 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1666.358 E(kin)=811.780 temperature=1012.407 | | Etotal =854.578 grad(E)=60.873 E(BOND)=260.234 E(ANGL)=380.186 | | E(IMPR)=99.055 E(VDW )=28.759 E(CDIH)=55.398 E(NOE )=30.946 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1659.357 E(kin)=805.713 temperature=1004.841 | | Etotal =853.644 grad(E)=59.062 E(BOND)=228.556 E(ANGL)=401.466 | | E(IMPR)=105.256 E(VDW )=32.375 E(CDIH)=58.005 E(NOE )=27.986 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1628.971 E(kin)=785.638 temperature=979.805 | | Etotal =843.333 grad(E)=59.177 E(BOND)=213.742 E(ANGL)=421.631 | | E(IMPR)=98.175 E(VDW )=28.693 E(CDIH)=68.375 E(NOE )=12.717 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1576.650 E(kin)=773.301 temperature=964.418 | | Etotal =803.349 grad(E)=59.789 E(BOND)=227.915 E(ANGL)=399.293 | | E(IMPR)=80.115 E(VDW )=28.052 E(CDIH)=56.903 E(NOE )=11.071 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1570.328 E(kin)=845.315 temperature=1054.230 | | Etotal =725.013 grad(E)=55.392 E(BOND)=214.363 E(ANGL)=313.760 | | E(IMPR)=83.010 E(VDW )=25.222 E(CDIH)=56.175 E(NOE )=32.482 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1588.125 E(kin)=816.672 temperature=1018.508 | | Etotal =771.454 grad(E)=58.518 E(BOND)=234.813 E(ANGL)=337.941 | | E(IMPR)=90.635 E(VDW )=24.877 E(CDIH)=64.006 E(NOE )=19.182 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1645.476 E(kin)=795.305 temperature=991.860 | | Etotal =850.171 grad(E)=60.646 E(BOND)=244.516 E(ANGL)=398.034 | | E(IMPR)=88.605 E(VDW )=26.113 E(CDIH)=60.724 E(NOE )=32.179 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1634.674 E(kin)=793.454 temperature=989.552 | | Etotal =841.220 grad(E)=61.695 E(BOND)=240.769 E(ANGL)=399.894 | | E(IMPR)=87.530 E(VDW )=23.939 E(CDIH)=40.431 E(NOE )=48.657 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1618.274 E(kin)=795.463 temperature=992.057 | | Etotal =822.811 grad(E)=59.520 E(BOND)=201.850 E(ANGL)=403.706 | | E(IMPR)=125.458 E(VDW )=21.344 E(CDIH)=38.474 E(NOE )=31.978 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1593.422 E(kin)=810.427 temperature=1010.720 | | Etotal =782.995 grad(E)=59.167 E(BOND)=258.578 E(ANGL)=351.350 | | E(IMPR)=83.253 E(VDW )=20.602 E(CDIH)=43.124 E(NOE )=26.089 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1584.461 E(kin)=808.157 temperature=1007.889 | | Etotal =776.304 grad(E)=60.867 E(BOND)=244.191 E(ANGL)=376.544 | | E(IMPR)=74.459 E(VDW )=20.080 E(CDIH)=44.110 E(NOE )=16.920 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1584.851 E(kin)=810.077 temperature=1010.283 | | Etotal =774.774 grad(E)=60.321 E(BOND)=231.946 E(ANGL)=350.805 | | E(IMPR)=91.930 E(VDW )=22.026 E(CDIH)=45.285 E(NOE )=32.782 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1613.806 E(kin)=764.383 temperature=953.296 | | Etotal =849.423 grad(E)=62.995 E(BOND)=273.451 E(ANGL)=403.182 | | E(IMPR)=79.730 E(VDW )=24.351 E(CDIH)=45.929 E(NOE )=22.780 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1633.665 E(kin)=793.699 temperature=989.858 | | Etotal =839.966 grad(E)=60.785 E(BOND)=223.147 E(ANGL)=441.542 | | E(IMPR)=81.600 E(VDW )=26.257 E(CDIH)=49.987 E(NOE )=17.433 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1661.600 E(kin)=790.515 temperature=985.886 | | Etotal =871.085 grad(E)=64.555 E(BOND)=271.360 E(ANGL)=407.268 | | E(IMPR)=86.309 E(VDW )=25.157 E(CDIH)=50.934 E(NOE )=30.057 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1607.866 E(kin)=831.253 temperature=1036.693 | | Etotal =776.613 grad(E)=58.637 E(BOND)=218.439 E(ANGL)=372.514 | | E(IMPR)=99.362 E(VDW )=24.907 E(CDIH)=47.065 E(NOE )=14.326 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1601.359 E(kin)=821.888 temperature=1025.013 | | Etotal =779.471 grad(E)=58.986 E(BOND)=205.914 E(ANGL)=402.441 | | E(IMPR)=82.970 E(VDW )=22.076 E(CDIH)=42.171 E(NOE )=23.898 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1589.119 E(kin)=738.804 temperature=921.395 | | Etotal =850.315 grad(E)=62.481 E(BOND)=234.123 E(ANGL)=436.639 | | E(IMPR)=101.190 E(VDW )=24.259 E(CDIH)=34.859 E(NOE )=19.244 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1607.173 E(kin)=797.654 temperature=994.789 | | Etotal =809.519 grad(E)=61.674 E(BOND)=209.070 E(ANGL)=408.141 | | E(IMPR)=92.390 E(VDW )=25.895 E(CDIH)=40.417 E(NOE )=33.605 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1633.802 E(kin)=831.674 temperature=1037.218 | | Etotal =802.127 grad(E)=60.921 E(BOND)=249.273 E(ANGL)=366.161 | | E(IMPR)=80.324 E(VDW )=27.997 E(CDIH)=50.168 E(NOE )=28.204 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1582.187 E(kin)=789.023 temperature=984.026 | | Etotal =793.164 grad(E)=65.021 E(BOND)=234.921 E(ANGL)=382.900 | | E(IMPR)=87.139 E(VDW )=33.509 E(CDIH)=45.004 E(NOE )=9.691 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1561.282 E(kin)=784.394 temperature=978.253 | | Etotal =776.888 grad(E)=61.147 E(BOND)=222.519 E(ANGL)=363.435 | | E(IMPR)=76.078 E(VDW )=36.141 E(CDIH)=49.242 E(NOE )=29.472 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1620.460 E(kin)=786.415 temperature=980.773 | | Etotal =834.045 grad(E)=63.105 E(BOND)=248.080 E(ANGL)=380.675 | | E(IMPR)=90.830 E(VDW )=39.379 E(CDIH)=52.878 E(NOE )=22.203 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1636.496 E(kin)=812.862 temperature=1013.757 | | Etotal =823.634 grad(E)=62.091 E(BOND)=240.837 E(ANGL)=395.440 | | E(IMPR)=87.393 E(VDW )=43.287 E(CDIH)=45.728 E(NOE )=10.949 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1612.083 E(kin)=841.229 temperature=1049.135 | | Etotal =770.854 grad(E)=58.408 E(BOND)=236.333 E(ANGL)=347.041 | | E(IMPR)=75.831 E(VDW )=39.803 E(CDIH)=43.693 E(NOE )=28.152 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1631.282 E(kin)=763.191 temperature=951.809 | | Etotal =868.091 grad(E)=62.806 E(BOND)=246.859 E(ANGL)=424.985 | | E(IMPR)=95.910 E(VDW )=41.844 E(CDIH)=32.006 E(NOE )=26.487 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1633.676 E(kin)=821.308 temperature=1024.289 | | Etotal =812.369 grad(E)=58.684 E(BOND)=242.512 E(ANGL)=365.711 | | E(IMPR)=98.824 E(VDW )=43.428 E(CDIH)=42.261 E(NOE )=19.632 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1618.602 E(kin)=809.588 temperature=1009.673 | | Etotal =809.014 grad(E)=62.903 E(BOND)=261.633 E(ANGL)=368.352 | | E(IMPR)=83.581 E(VDW )=40.207 E(CDIH)=37.702 E(NOE )=17.539 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1619.149 E(kin)=827.410 temperature=1031.900 | | Etotal =791.738 grad(E)=61.060 E(BOND)=214.233 E(ANGL)=390.104 | | E(IMPR)=83.562 E(VDW )=40.830 E(CDIH)=34.579 E(NOE )=28.430 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1626.324 E(kin)=828.269 temperature=1032.971 | | Etotal =798.056 grad(E)=64.196 E(BOND)=243.842 E(ANGL)=387.075 | | E(IMPR)=76.238 E(VDW )=41.557 E(CDIH)=30.056 E(NOE )=19.288 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1622.401 E(kin)=783.480 temperature=977.113 | | Etotal =838.921 grad(E)=64.454 E(BOND)=255.903 E(ANGL)=416.537 | | E(IMPR)=80.064 E(VDW )=40.049 E(CDIH)=29.918 E(NOE )=16.450 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1592.285 E(kin)=841.853 temperature=1049.913 | | Etotal =750.432 grad(E)=59.658 E(BOND)=221.905 E(ANGL)=372.151 | | E(IMPR)=76.953 E(VDW )=39.908 E(CDIH)=29.112 E(NOE )=10.402 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1570.230 E(kin)=791.481 temperature=987.091 | | Etotal =778.749 grad(E)=60.908 E(BOND)=244.298 E(ANGL)=370.061 | | E(IMPR)=76.040 E(VDW )=40.788 E(CDIH)=27.973 E(NOE )=19.590 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1611.784 E(kin)=816.175 temperature=1017.889 | | Etotal =795.609 grad(E)=60.871 E(BOND)=221.789 E(ANGL)=412.322 | | E(IMPR)=77.147 E(VDW )=39.579 E(CDIH)=30.079 E(NOE )=14.692 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1601.434 E(kin)=842.121 temperature=1050.246 | | Etotal =759.313 grad(E)=59.619 E(BOND)=225.750 E(ANGL)=364.243 | | E(IMPR)=101.728 E(VDW )=35.163 E(CDIH)=22.975 E(NOE )=9.455 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1603.335 E(kin)=805.442 temperature=1004.503 | | Etotal =797.893 grad(E)=62.620 E(BOND)=275.490 E(ANGL)=377.087 | | E(IMPR)=77.687 E(VDW )=30.061 E(CDIH)=29.422 E(NOE )=8.144 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1587.909 E(kin)=846.493 temperature=1055.699 | | Etotal =741.416 grad(E)=60.968 E(BOND)=253.124 E(ANGL)=334.864 | | E(IMPR)=89.001 E(VDW )=25.560 E(CDIH)=25.519 E(NOE )=13.349 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1593.004 E(kin)=763.939 temperature=952.742 | | Etotal =829.065 grad(E)=62.198 E(BOND)=262.554 E(ANGL)=406.129 | | E(IMPR)=95.121 E(VDW )=22.425 E(CDIH)=21.845 E(NOE )=20.993 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1605.831 E(kin)=774.162 temperature=965.492 | | Etotal =831.668 grad(E)=64.394 E(BOND)=283.010 E(ANGL)=384.794 | | E(IMPR)=93.869 E(VDW )=18.807 E(CDIH)=30.528 E(NOE )=20.661 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1621.651 E(kin)=835.310 temperature=1041.753 | | Etotal =786.341 grad(E)=61.659 E(BOND)=266.719 E(ANGL)=356.652 | | E(IMPR)=80.029 E(VDW )=18.193 E(CDIH)=47.472 E(NOE )=17.275 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1628.513 E(kin)=786.781 temperature=981.230 | | Etotal =841.732 grad(E)=59.266 E(BOND)=237.429 E(ANGL)=429.245 | | E(IMPR)=93.296 E(VDW )=17.723 E(CDIH)=41.398 E(NOE )=22.640 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1594.452 E(kin)=770.004 temperature=960.306 | | Etotal =824.448 grad(E)=61.688 E(BOND)=254.682 E(ANGL)=402.598 | | E(IMPR)=96.807 E(VDW )=16.000 E(CDIH)=38.317 E(NOE )=16.044 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1625.707 E(kin)=816.932 temperature=1018.833 | | Etotal =808.775 grad(E)=61.821 E(BOND)=221.840 E(ANGL)=398.119 | | E(IMPR)=102.261 E(VDW )=17.475 E(CDIH)=38.934 E(NOE )=30.146 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1619.940 E(kin)=772.576 temperature=963.514 | | Etotal =847.364 grad(E)=61.087 E(BOND)=252.083 E(ANGL)=410.993 | | E(IMPR)=111.842 E(VDW )=16.710 E(CDIH)=34.041 E(NOE )=21.696 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1624.665 E(kin)=783.371 temperature=976.977 | | Etotal =841.294 grad(E)=64.483 E(BOND)=240.911 E(ANGL)=454.201 | | E(IMPR)=79.559 E(VDW )=17.764 E(CDIH)=34.142 E(NOE )=14.717 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1644.209 E(kin)=794.479 temperature=990.831 | | Etotal =849.730 grad(E)=63.806 E(BOND)=257.219 E(ANGL)=414.922 | | E(IMPR)=109.650 E(VDW )=16.254 E(CDIH)=32.231 E(NOE )=19.453 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1637.295 E(kin)=802.223 temperature=1000.489 | | Etotal =835.071 grad(E)=64.034 E(BOND)=263.493 E(ANGL)=430.555 | | E(IMPR)=76.599 E(VDW )=17.268 E(CDIH)=37.280 E(NOE )=9.876 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1606.883 E(kin)=787.692 temperature=982.366 | | Etotal =819.191 grad(E)=64.266 E(BOND)=254.289 E(ANGL)=391.375 | | E(IMPR)=105.329 E(VDW )=14.959 E(CDIH)=26.582 E(NOE )=26.657 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1579.834 E(kin)=793.272 temperature=989.325 | | Etotal =786.562 grad(E)=60.826 E(BOND)=240.433 E(ANGL)=399.448 | | E(IMPR)=86.036 E(VDW )=15.889 E(CDIH)=30.907 E(NOE )=13.848 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1611.163 E(kin)=803.621 temperature=1002.231 | | Etotal =807.542 grad(E)=62.123 E(BOND)=219.205 E(ANGL)=431.511 | | E(IMPR)=86.356 E(VDW )=16.034 E(CDIH)=31.764 E(NOE )=22.672 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1572.733 E(kin)=772.467 temperature=963.378 | | Etotal =800.266 grad(E)=62.118 E(BOND)=258.433 E(ANGL)=371.991 | | E(IMPR)=92.097 E(VDW )=19.497 E(CDIH)=37.734 E(NOE )=20.514 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1616.352 E(kin)=784.684 temperature=978.614 | | Etotal =831.668 grad(E)=65.083 E(BOND)=263.066 E(ANGL)=425.381 | | E(IMPR)=74.567 E(VDW )=21.342 E(CDIH)=27.325 E(NOE )=19.987 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1575.108 E(kin)=802.147 temperature=1000.394 | | Etotal =772.960 grad(E)=62.084 E(BOND)=291.011 E(ANGL)=345.948 | | E(IMPR)=76.243 E(VDW )=19.129 E(CDIH)=35.155 E(NOE )=5.475 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1586.282 E(kin)=824.151 temperature=1027.835 | | Etotal =762.131 grad(E)=63.646 E(BOND)=251.159 E(ANGL)=377.386 | | E(IMPR)=67.674 E(VDW )=16.065 E(CDIH)=36.041 E(NOE )=13.806 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1612.641 E(kin)=815.746 temperature=1017.353 | | Etotal =796.895 grad(E)=63.060 E(BOND)=259.118 E(ANGL)=363.266 | | E(IMPR)=85.112 E(VDW )=14.731 E(CDIH)=40.307 E(NOE )=34.362 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1619.616 E(kin)=788.936 temperature=983.917 | | Etotal =830.680 grad(E)=63.815 E(BOND)=269.812 E(ANGL)=381.228 | | E(IMPR)=85.646 E(VDW )=17.685 E(CDIH)=54.972 E(NOE )=21.338 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1626.348 E(kin)=813.003 temperature=1013.932 | | Etotal =813.345 grad(E)=62.425 E(BOND)=236.194 E(ANGL)=380.436 | | E(IMPR)=95.828 E(VDW )=21.124 E(CDIH)=54.413 E(NOE )=25.351 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1658.251 E(kin)=824.021 temperature=1027.673 | | Etotal =834.230 grad(E)=64.763 E(BOND)=263.270 E(ANGL)=378.864 | | E(IMPR)=90.795 E(VDW )=22.165 E(CDIH)=57.231 E(NOE )=21.905 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1637.310 E(kin)=798.537 temperature=995.892 | | Etotal =838.773 grad(E)=64.620 E(BOND)=260.383 E(ANGL)=386.253 | | E(IMPR)=101.477 E(VDW )=24.120 E(CDIH)=56.501 E(NOE )=10.038 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1605.020 E(kin)=750.994 temperature=936.599 | | Etotal =854.025 grad(E)=65.711 E(BOND)=284.230 E(ANGL)=397.144 | | E(IMPR)=81.929 E(VDW )=23.706 E(CDIH)=53.018 E(NOE )=13.999 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1631.053 E(kin)=773.442 temperature=964.594 | | Etotal =857.611 grad(E)=68.281 E(BOND)=265.841 E(ANGL)=416.566 | | E(IMPR)=85.522 E(VDW )=21.400 E(CDIH)=55.973 E(NOE )=12.308 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1620.866 E(kin)=783.215 temperature=976.782 | | Etotal =837.651 grad(E)=65.784 E(BOND)=282.642 E(ANGL)=356.598 | | E(IMPR)=118.209 E(VDW )=20.134 E(CDIH)=45.010 E(NOE )=15.058 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1601.069 E(kin)=785.037 temperature=979.055 | | Etotal =816.032 grad(E)=66.452 E(BOND)=301.138 E(ANGL)=338.985 | | E(IMPR)=81.433 E(VDW )=18.269 E(CDIH)=49.295 E(NOE )=26.913 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1605.976 E(kin)=768.747 temperature=958.739 | | Etotal =837.228 grad(E)=63.503 E(BOND)=271.414 E(ANGL)=393.987 | | E(IMPR)=93.111 E(VDW )=18.850 E(CDIH)=35.486 E(NOE )=24.381 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1600.773 E(kin)=787.417 temperature=982.023 | | Etotal =813.356 grad(E)=65.097 E(BOND)=250.825 E(ANGL)=393.596 | | E(IMPR)=85.911 E(VDW )=18.007 E(CDIH)=41.683 E(NOE )=23.333 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1617.804 E(kin)=793.261 temperature=989.311 | | Etotal =824.543 grad(E)=65.257 E(BOND)=262.086 E(ANGL)=383.396 | | E(IMPR)=93.673 E(VDW )=18.302 E(CDIH)=44.497 E(NOE )=22.590 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1592.627 E(kin)=777.757 temperature=969.975 | | Etotal =814.870 grad(E)=65.774 E(BOND)=241.435 E(ANGL)=396.956 | | E(IMPR)=103.087 E(VDW )=18.317 E(CDIH)=30.735 E(NOE )=24.340 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1574.463 E(kin)=777.321 temperature=969.432 | | Etotal =797.142 grad(E)=65.812 E(BOND)=268.317 E(ANGL)=381.417 | | E(IMPR)=78.490 E(VDW )=17.578 E(CDIH)=36.782 E(NOE )=14.557 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1590.411 E(kin)=810.152 temperature=1010.377 | | Etotal =780.258 grad(E)=64.506 E(BOND)=242.427 E(ANGL)=367.383 | | E(IMPR)=81.959 E(VDW )=18.368 E(CDIH)=50.340 E(NOE )=19.780 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1608.570 E(kin)=808.760 temperature=1008.640 | | Etotal =799.810 grad(E)=63.908 E(BOND)=252.768 E(ANGL)=378.102 | | E(IMPR)=81.776 E(VDW )=17.543 E(CDIH)=35.007 E(NOE )=34.615 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1605.561 E(kin)=818.541 temperature=1020.838 | | Etotal =787.021 grad(E)=64.356 E(BOND)=264.311 E(ANGL)=371.665 | | E(IMPR)=80.930 E(VDW )=18.222 E(CDIH)=28.598 E(NOE )=23.294 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1615.442 E(kin)=810.304 temperature=1010.566 | | Etotal =805.138 grad(E)=64.275 E(BOND)=258.043 E(ANGL)=404.054 | | E(IMPR)=83.263 E(VDW )=18.312 E(CDIH)=23.126 E(NOE )=18.340 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1588.909 E(kin)=839.736 temperature=1047.272 | | Etotal =749.173 grad(E)=64.129 E(BOND)=234.387 E(ANGL)=375.947 | | E(IMPR)=71.298 E(VDW )=17.617 E(CDIH)=40.127 E(NOE )=9.798 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1596.979 E(kin)=800.686 temperature=998.571 | | Etotal =796.294 grad(E)=66.539 E(BOND)=298.056 E(ANGL)=353.823 | | E(IMPR)=69.190 E(VDW )=19.004 E(CDIH)=39.740 E(NOE )=16.481 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1596.394 E(kin)=788.946 temperature=983.930 | | Etotal =807.448 grad(E)=64.613 E(BOND)=272.291 E(ANGL)=367.129 | | E(IMPR)=99.144 E(VDW )=20.614 E(CDIH)=35.859 E(NOE )=12.411 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1601.256 E(kin)=799.923 temperature=997.619 | | Etotal =801.333 grad(E)=65.046 E(BOND)=294.625 E(ANGL)=338.762 | | E(IMPR)=86.800 E(VDW )=21.377 E(CDIH)=42.672 E(NOE )=17.098 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1615.729 E(kin)=834.765 temperature=1041.072 | | Etotal =780.964 grad(E)=65.741 E(BOND)=273.855 E(ANGL)=362.497 | | E(IMPR)=58.954 E(VDW )=23.739 E(CDIH)=51.189 E(NOE )=10.730 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1619.822 E(kin)=792.461 temperature=988.314 | | Etotal =827.361 grad(E)=63.935 E(BOND)=260.494 E(ANGL)=410.643 | | E(IMPR)=82.414 E(VDW )=26.442 E(CDIH)=35.260 E(NOE )=12.107 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1609.242 E(kin)=793.113 temperature=989.126 | | Etotal =816.129 grad(E)=68.349 E(BOND)=292.403 E(ANGL)=363.746 | | E(IMPR)=80.006 E(VDW )=27.279 E(CDIH)=34.202 E(NOE )=18.492 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1608.205 E(kin)=803.687 temperature=1002.314 | | Etotal =804.518 grad(E)=65.144 E(BOND)=262.036 E(ANGL)=375.671 | | E(IMPR)=70.827 E(VDW )=27.102 E(CDIH)=53.462 E(NOE )=15.421 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1637.098 E(kin)=811.454 temperature=1012.001 | | Etotal =825.644 grad(E)=68.264 E(BOND)=309.662 E(ANGL)=342.621 | | E(IMPR)=73.243 E(VDW )=28.902 E(CDIH)=57.693 E(NOE )=13.524 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1646.461 E(kin)=809.086 temperature=1009.047 | | Etotal =837.375 grad(E)=66.407 E(BOND)=297.873 E(ANGL)=380.490 | | E(IMPR)=67.411 E(VDW )=28.744 E(CDIH)=48.858 E(NOE )=14.000 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1653.757 E(kin)=817.946 temperature=1020.097 | | Etotal =835.811 grad(E)=68.483 E(BOND)=255.007 E(ANGL)=413.600 | | E(IMPR)=71.614 E(VDW )=27.861 E(CDIH)=45.520 E(NOE )=22.209 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1641.352 E(kin)=845.375 temperature=1054.305 | | Etotal =795.977 grad(E)=66.190 E(BOND)=278.168 E(ANGL)=345.238 | | E(IMPR)=73.395 E(VDW )=28.932 E(CDIH)=37.655 E(NOE )=32.589 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1622.984 E(kin)=867.972 temperature=1082.487 | | Etotal =755.012 grad(E)=65.380 E(BOND)=263.010 E(ANGL)=364.696 | | E(IMPR)=57.735 E(VDW )=27.038 E(CDIH)=28.319 E(NOE )=14.214 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1596.273 E(kin)=826.951 temperature=1031.327 | | Etotal =769.322 grad(E)=64.215 E(BOND)=267.172 E(ANGL)=345.729 | | E(IMPR)=72.852 E(VDW )=26.043 E(CDIH)=40.098 E(NOE )=17.430 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1594.750 E(kin)=798.358 temperature=995.668 | | Etotal =796.392 grad(E)=64.399 E(BOND)=289.064 E(ANGL)=342.496 | | E(IMPR)=95.733 E(VDW )=22.916 E(CDIH)=33.561 E(NOE )=12.621 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1612.486 E(kin)=781.154 temperature=974.213 | | Etotal =831.331 grad(E)=67.568 E(BOND)=267.706 E(ANGL)=388.420 | | E(IMPR)=94.484 E(VDW )=23.539 E(CDIH)=40.498 E(NOE )=16.686 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1644.304 E(kin)=764.652 temperature=953.632 | | Etotal =879.652 grad(E)=68.245 E(BOND)=286.409 E(ANGL)=408.125 | | E(IMPR)=88.099 E(VDW )=23.064 E(CDIH)=50.952 E(NOE )=23.003 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1649.630 E(kin)=866.869 temperature=1081.112 | | Etotal =782.761 grad(E)=63.400 E(BOND)=251.552 E(ANGL)=343.128 | | E(IMPR)=80.568 E(VDW )=21.613 E(CDIH)=61.392 E(NOE )=24.508 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1631.400 E(kin)=771.670 temperature=962.384 | | Etotal =859.729 grad(E)=67.982 E(BOND)=262.222 E(ANGL)=439.317 | | E(IMPR)=72.229 E(VDW )=21.261 E(CDIH)=47.527 E(NOE )=17.174 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1604.084 E(kin)=836.084 temperature=1042.717 | | Etotal =768.000 grad(E)=63.988 E(BOND)=258.650 E(ANGL)=350.966 | | E(IMPR)=75.800 E(VDW )=21.165 E(CDIH)=40.569 E(NOE )=20.851 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1606.340 E(kin)=812.320 temperature=1013.080 | | Etotal =794.020 grad(E)=64.334 E(BOND)=284.686 E(ANGL)=346.130 | | E(IMPR)=86.755 E(VDW )=19.743 E(CDIH)=35.334 E(NOE )=21.372 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1587.569 E(kin)=807.405 temperature=1006.951 | | Etotal =780.164 grad(E)=64.211 E(BOND)=228.273 E(ANGL)=421.700 | | E(IMPR)=67.245 E(VDW )=17.734 E(CDIH)=25.763 E(NOE )=19.450 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1582.670 E(kin)=797.542 temperature=994.651 | | Etotal =785.128 grad(E)=65.473 E(BOND)=242.620 E(ANGL)=396.083 | | E(IMPR)=79.316 E(VDW )=17.111 E(CDIH)=28.487 E(NOE )=21.512 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1609.531 E(kin)=795.556 temperature=992.174 | | Etotal =813.975 grad(E)=66.343 E(BOND)=283.263 E(ANGL)=375.298 | | E(IMPR)=75.073 E(VDW )=15.391 E(CDIH)=44.099 E(NOE )=20.851 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1608.936 E(kin)=762.619 temperature=951.096 | | Etotal =846.317 grad(E)=66.363 E(BOND)=271.743 E(ANGL)=400.674 | | E(IMPR)=95.424 E(VDW )=14.784 E(CDIH)=49.851 E(NOE )=13.840 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1595.208 E(kin)=813.451 temperature=1014.491 | | Etotal =781.757 grad(E)=63.664 E(BOND)=265.472 E(ANGL)=365.148 | | E(IMPR)=92.733 E(VDW )=13.693 E(CDIH)=32.129 E(NOE )=12.582 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1616.863 E(kin)=814.486 temperature=1015.782 | | Etotal =802.377 grad(E)=64.848 E(BOND)=253.898 E(ANGL)=393.767 | | E(IMPR)=84.125 E(VDW )=13.426 E(CDIH)=33.339 E(NOE )=23.822 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1624.016 E(kin)=802.467 temperature=1000.793 | | Etotal =821.549 grad(E)=64.777 E(BOND)=230.700 E(ANGL)=435.265 | | E(IMPR)=70.627 E(VDW )=13.275 E(CDIH)=35.320 E(NOE )=36.362 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1593.098 E(kin)=770.833 temperature=961.340 | | Etotal =822.265 grad(E)=67.890 E(BOND)=265.561 E(ANGL)=401.298 | | E(IMPR)=86.486 E(VDW )=12.862 E(CDIH)=34.853 E(NOE )=21.205 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1603.223 E(kin)=809.983 temperature=1010.165 | | Etotal =793.241 grad(E)=63.965 E(BOND)=250.868 E(ANGL)=369.769 | | E(IMPR)=93.265 E(VDW )=13.202 E(CDIH)=51.995 E(NOE )=14.143 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1607.584 E(kin)=815.980 temperature=1017.645 | | Etotal =791.604 grad(E)=66.691 E(BOND)=248.260 E(ANGL)=384.467 | | E(IMPR)=90.942 E(VDW )=12.024 E(CDIH)=39.963 E(NOE )=15.948 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1582.404 E(kin)=779.157 temperature=971.721 | | Etotal =803.248 grad(E)=63.897 E(BOND)=221.185 E(ANGL)=422.902 | | E(IMPR)=96.171 E(VDW )=13.733 E(CDIH)=31.793 E(NOE )=17.463 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1612.956 E(kin)=844.044 temperature=1052.645 | | Etotal =768.913 grad(E)=63.170 E(BOND)=253.179 E(ANGL)=352.368 | | E(IMPR)=93.459 E(VDW )=14.563 E(CDIH)=35.845 E(NOE )=19.496 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1615.970 E(kin)=762.060 temperature=950.399 | | Etotal =853.910 grad(E)=67.484 E(BOND)=278.069 E(ANGL)=421.413 | | E(IMPR)=88.379 E(VDW )=14.728 E(CDIH)=31.277 E(NOE )=20.044 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1648.842 E(kin)=819.131 temperature=1021.575 | | Etotal =829.711 grad(E)=66.651 E(BOND)=274.810 E(ANGL)=386.369 | | E(IMPR)=102.275 E(VDW )=16.638 E(CDIH)=27.414 E(NOE )=22.206 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1613.954 E(kin)=761.563 temperature=949.779 | | Etotal =852.391 grad(E)=65.202 E(BOND)=264.945 E(ANGL)=423.658 | | E(IMPR)=96.522 E(VDW )=17.984 E(CDIH)=27.032 E(NOE )=22.250 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1583.628 E(kin)=851.169 temperature=1061.531 | | Etotal =732.459 grad(E)=60.807 E(BOND)=239.375 E(ANGL)=324.071 | | E(IMPR)=82.352 E(VDW )=18.328 E(CDIH)=45.523 E(NOE )=22.810 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1626.114 E(kin)=793.067 temperature=989.069 | | Etotal =833.047 grad(E)=65.741 E(BOND)=237.474 E(ANGL)=410.591 | | E(IMPR)=106.098 E(VDW )=18.289 E(CDIH)=46.667 E(NOE )=13.928 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1619.913 E(kin)=817.324 temperature=1019.321 | | Etotal =802.590 grad(E)=63.452 E(BOND)=267.942 E(ANGL)=368.695 | | E(IMPR)=92.644 E(VDW )=17.378 E(CDIH)=33.359 E(NOE )=22.572 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1611.401 E(kin)=823.060 temperature=1026.476 | | Etotal =788.340 grad(E)=63.597 E(BOND)=246.407 E(ANGL)=362.133 | | E(IMPR)=106.630 E(VDW )=15.887 E(CDIH)=40.752 E(NOE )=16.530 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1602.105 E(kin)=759.193 temperature=946.823 | | Etotal =842.912 grad(E)=66.239 E(BOND)=267.250 E(ANGL)=384.785 | | E(IMPR)=111.817 E(VDW )=15.890 E(CDIH)=37.604 E(NOE )=25.566 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1598.542 E(kin)=815.899 temperature=1017.544 | | Etotal =782.643 grad(E)=66.995 E(BOND)=266.177 E(ANGL)=358.257 | | E(IMPR)=81.815 E(VDW )=16.969 E(CDIH)=38.706 E(NOE )=20.720 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1633.307 E(kin)=800.927 temperature=998.871 | | Etotal =832.381 grad(E)=63.826 E(BOND)=227.239 E(ANGL)=432.413 | | E(IMPR)=93.527 E(VDW )=18.159 E(CDIH)=38.661 E(NOE )=22.382 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1610.094 E(kin)=810.593 temperature=1010.926 | | Etotal =799.501 grad(E)=65.626 E(BOND)=246.613 E(ANGL)=392.852 | | E(IMPR)=97.388 E(VDW )=18.032 E(CDIH)=34.957 E(NOE )=9.658 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1626.504 E(kin)=823.493 temperature=1027.015 | | Etotal =803.012 grad(E)=66.483 E(BOND)=265.817 E(ANGL)=382.360 | | E(IMPR)=82.005 E(VDW )=18.099 E(CDIH)=37.763 E(NOE )=16.968 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1653.772 E(kin)=855.781 temperature=1067.282 | | Etotal =797.991 grad(E)=64.375 E(BOND)=255.700 E(ANGL)=385.419 | | E(IMPR)=87.457 E(VDW )=18.954 E(CDIH)=35.531 E(NOE )=14.931 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1642.689 E(kin)=787.142 temperature=981.680 | | Etotal =855.547 grad(E)=68.023 E(BOND)=276.556 E(ANGL)=405.312 | | E(IMPR)=101.552 E(VDW )=18.433 E(CDIH)=36.631 E(NOE )=17.063 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1608.824 E(kin)=796.561 temperature=993.427 | | Etotal =812.263 grad(E)=62.962 E(BOND)=263.121 E(ANGL)=382.340 | | E(IMPR)=91.866 E(VDW )=19.041 E(CDIH)=33.482 E(NOE )=22.413 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1642.265 E(kin)=800.300 temperature=998.090 | | Etotal =841.965 grad(E)=68.222 E(BOND)=268.946 E(ANGL)=420.988 | | E(IMPR)=77.098 E(VDW )=18.366 E(CDIH)=32.544 E(NOE )=24.024 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1638.230 E(kin)=780.946 temperature=973.953 | | Etotal =857.283 grad(E)=66.450 E(BOND)=277.405 E(ANGL)=410.089 | | E(IMPR)=99.089 E(VDW )=19.003 E(CDIH)=32.590 E(NOE )=19.108 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1625.989 E(kin)=776.323 temperature=968.187 | | Etotal =849.666 grad(E)=67.825 E(BOND)=288.524 E(ANGL)=401.518 | | E(IMPR)=91.475 E(VDW )=17.270 E(CDIH)=32.606 E(NOE )=18.272 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1640.064 E(kin)=811.863 temperature=1012.510 | | Etotal =828.202 grad(E)=69.404 E(BOND)=292.024 E(ANGL)=373.477 | | E(IMPR)=99.278 E(VDW )=15.841 E(CDIH)=33.086 E(NOE )=14.495 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1589.736 E(kin)=794.086 temperature=990.340 | | Etotal =795.650 grad(E)=66.733 E(BOND)=271.836 E(ANGL)=362.121 | | E(IMPR)=84.795 E(VDW )=15.680 E(CDIH)=33.261 E(NOE )=27.958 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1603.890 E(kin)=804.068 temperature=1002.789 | | Etotal =799.822 grad(E)=65.880 E(BOND)=256.187 E(ANGL)=381.784 | | E(IMPR)=87.441 E(VDW )=14.931 E(CDIH)=36.699 E(NOE )=22.780 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1618.734 E(kin)=818.747 temperature=1021.096 | | Etotal =799.986 grad(E)=65.133 E(BOND)=294.822 E(ANGL)=337.736 | | E(IMPR)=98.114 E(VDW )=15.689 E(CDIH)=37.979 E(NOE )=15.647 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1625.264 E(kin)=777.414 temperature=969.547 | | Etotal =847.850 grad(E)=65.894 E(BOND)=273.073 E(ANGL)=401.478 | | E(IMPR)=93.476 E(VDW )=15.132 E(CDIH)=39.222 E(NOE )=25.469 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1633.441 E(kin)=780.921 temperature=973.921 | | Etotal =852.520 grad(E)=65.155 E(BOND)=295.711 E(ANGL)=392.948 | | E(IMPR)=84.556 E(VDW )=15.782 E(CDIH)=43.794 E(NOE )=19.730 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1619.423 E(kin)=800.029 temperature=997.752 | | Etotal =819.394 grad(E)=68.242 E(BOND)=305.193 E(ANGL)=364.597 | | E(IMPR)=85.710 E(VDW )=15.896 E(CDIH)=38.967 E(NOE )=9.030 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1616.287 E(kin)=804.332 temperature=1003.118 | | Etotal =811.955 grad(E)=66.879 E(BOND)=284.470 E(ANGL)=375.920 | | E(IMPR)=76.073 E(VDW )=15.076 E(CDIH)=48.957 E(NOE )=11.460 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1638.862 E(kin)=756.752 temperature=943.779 | | Etotal =882.109 grad(E)=70.861 E(BOND)=282.628 E(ANGL)=440.333 | | E(IMPR)=69.071 E(VDW )=15.093 E(CDIH)=42.646 E(NOE )=32.338 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1681.801 E(kin)=826.869 temperature=1031.225 | | Etotal =854.932 grad(E)=68.950 E(BOND)=278.749 E(ANGL)=393.828 | | E(IMPR)=99.293 E(VDW )=14.994 E(CDIH)=49.020 E(NOE )=19.047 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1640.734 E(kin)=829.750 temperature=1034.818 | | Etotal =810.984 grad(E)=67.399 E(BOND)=258.839 E(ANGL)=364.066 | | E(IMPR)=113.531 E(VDW )=15.861 E(CDIH)=41.504 E(NOE )=17.184 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1630.154 E(kin)=800.757 temperature=998.660 | | Etotal =829.397 grad(E)=69.280 E(BOND)=270.407 E(ANGL)=400.842 | | E(IMPR)=94.647 E(VDW )=15.928 E(CDIH)=34.101 E(NOE )=13.473 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1620.440 E(kin)=781.416 temperature=974.538 | | Etotal =839.024 grad(E)=68.652 E(BOND)=274.422 E(ANGL)=412.605 | | E(IMPR)=79.637 E(VDW )=16.583 E(CDIH)=38.979 E(NOE )=16.798 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1625.977 E(kin)=815.907 temperature=1017.554 | | Etotal =810.070 grad(E)=68.058 E(BOND)=285.836 E(ANGL)=384.334 | | E(IMPR)=67.905 E(VDW )=17.989 E(CDIH)=34.705 E(NOE )=19.301 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1619.075 E(kin)=799.464 temperature=997.047 | | Etotal =819.612 grad(E)=67.029 E(BOND)=255.817 E(ANGL)=386.977 | | E(IMPR)=110.239 E(VDW )=16.655 E(CDIH)=34.220 E(NOE )=15.703 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1627.558 E(kin)=820.015 temperature=1022.678 | | Etotal =807.542 grad(E)=66.582 E(BOND)=273.420 E(ANGL)=394.835 | | E(IMPR)=84.187 E(VDW )=14.910 E(CDIH)=34.214 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1596.688 E(kin)=835.604 temperature=1042.119 | | Etotal =761.084 grad(E)=65.694 E(BOND)=262.815 E(ANGL)=354.729 | | E(IMPR)=78.144 E(VDW )=13.231 E(CDIH)=35.743 E(NOE )=16.422 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1612.339 E(kin)=815.662 temperature=1017.248 | | Etotal =796.677 grad(E)=65.809 E(BOND)=266.254 E(ANGL)=360.037 | | E(IMPR)=97.631 E(VDW )=13.862 E(CDIH)=38.280 E(NOE )=20.613 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1629.402 E(kin)=797.067 temperature=994.058 | | Etotal =832.335 grad(E)=66.673 E(BOND)=263.279 E(ANGL)=413.248 | | E(IMPR)=89.013 E(VDW )=14.650 E(CDIH)=41.545 E(NOE )=10.601 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1613.846 E(kin)=818.883 temperature=1021.266 | | Etotal =794.963 grad(E)=64.160 E(BOND)=285.104 E(ANGL)=358.507 | | E(IMPR)=77.801 E(VDW )=16.573 E(CDIH)=39.004 E(NOE )=17.974 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1606.728 E(kin)=798.965 temperature=996.425 | | Etotal =807.762 grad(E)=67.153 E(BOND)=250.758 E(ANGL)=402.527 | | E(IMPR)=75.633 E(VDW )=15.351 E(CDIH)=41.752 E(NOE )=21.742 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1638.617 E(kin)=854.542 temperature=1065.737 | | Etotal =784.075 grad(E)=65.434 E(BOND)=238.317 E(ANGL)=404.675 | | E(IMPR)=83.800 E(VDW )=16.194 E(CDIH)=27.164 E(NOE )=13.926 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1624.959 E(kin)=805.371 temperature=1004.414 | | Etotal =819.588 grad(E)=67.298 E(BOND)=280.447 E(ANGL)=389.832 | | E(IMPR)=95.834 E(VDW )=15.749 E(CDIH)=20.758 E(NOE )=16.969 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1611.338 E(kin)=815.934 temperature=1017.588 | | Etotal =795.403 grad(E)=67.480 E(BOND)=277.715 E(ANGL)=374.073 | | E(IMPR)=84.175 E(VDW )=15.588 E(CDIH)=25.350 E(NOE )=18.502 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1633.650 E(kin)=778.514 temperature=970.920 | | Etotal =855.135 grad(E)=67.457 E(BOND)=280.653 E(ANGL)=412.192 | | E(IMPR)=77.610 E(VDW )=16.661 E(CDIH)=38.520 E(NOE )=29.500 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1635.908 E(kin)=783.266 temperature=976.847 | | Etotal =852.642 grad(E)=71.317 E(BOND)=273.005 E(ANGL)=427.988 | | E(IMPR)=82.078 E(VDW )=15.572 E(CDIH)=39.811 E(NOE )=14.188 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1601.592 E(kin)=816.970 temperature=1018.879 | | Etotal =784.622 grad(E)=66.756 E(BOND)=268.441 E(ANGL)=382.549 | | E(IMPR)=77.235 E(VDW )=16.441 E(CDIH)=29.568 E(NOE )=10.388 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1607.755 E(kin)=825.298 temperature=1029.266 | | Etotal =782.456 grad(E)=63.682 E(BOND)=239.504 E(ANGL)=394.135 | | E(IMPR)=80.240 E(VDW )=17.219 E(CDIH)=32.901 E(NOE )=18.456 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1617.269 E(kin)=764.117 temperature=952.965 | | Etotal =853.152 grad(E)=69.989 E(BOND)=272.492 E(ANGL)=415.061 | | E(IMPR)=85.669 E(VDW )=16.297 E(CDIH)=41.258 E(NOE )=22.374 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1648.936 E(kin)=813.418 temperature=1014.450 | | Etotal =835.518 grad(E)=68.259 E(BOND)=278.755 E(ANGL)=389.996 | | E(IMPR)=99.493 E(VDW )=16.921 E(CDIH)=33.396 E(NOE )=16.958 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1627.492 E(kin)=828.170 temperature=1032.848 | | Etotal =799.323 grad(E)=66.765 E(BOND)=276.833 E(ANGL)=367.724 | | E(IMPR)=79.383 E(VDW )=15.136 E(CDIH)=34.367 E(NOE )=25.879 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1615.769 E(kin)=784.112 temperature=977.901 | | Etotal =831.658 grad(E)=68.747 E(BOND)=284.470 E(ANGL)=391.234 | | E(IMPR)=88.326 E(VDW )=15.989 E(CDIH)=32.680 E(NOE )=18.957 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1635.485 E(kin)=813.414 temperature=1014.444 | | Etotal =822.072 grad(E)=67.530 E(BOND)=315.527 E(ANGL)=345.035 | | E(IMPR)=76.334 E(VDW )=15.471 E(CDIH)=51.489 E(NOE )=18.217 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1638.173 E(kin)=825.254 temperature=1029.211 | | Etotal =812.919 grad(E)=66.852 E(BOND)=287.254 E(ANGL)=377.484 | | E(IMPR)=80.016 E(VDW )=15.399 E(CDIH)=35.046 E(NOE )=17.719 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1604.456 E(kin)=808.727 temperature=1008.599 | | Etotal =795.729 grad(E)=67.702 E(BOND)=279.475 E(ANGL)=383.622 | | E(IMPR)=70.404 E(VDW )=16.445 E(CDIH)=32.476 E(NOE )=13.306 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1596.089 E(kin)=821.211 temperature=1024.169 | | Etotal =774.877 grad(E)=65.708 E(BOND)=270.168 E(ANGL)=369.070 | | E(IMPR)=70.964 E(VDW )=18.838 E(CDIH)=34.112 E(NOE )=11.724 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1610.783 E(kin)=831.936 temperature=1037.544 | | Etotal =778.847 grad(E)=67.077 E(BOND)=283.152 E(ANGL)=342.131 | | E(IMPR)=83.643 E(VDW )=21.483 E(CDIH)=32.401 E(NOE )=16.038 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1611.125 E(kin)=756.416 temperature=943.361 | | Etotal =854.709 grad(E)=70.395 E(BOND)=291.556 E(ANGL)=391.367 | | E(IMPR)=103.553 E(VDW )=23.110 E(CDIH)=30.543 E(NOE )=14.579 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1640.538 E(kin)=799.599 temperature=997.216 | | Etotal =840.939 grad(E)=68.088 E(BOND)=302.620 E(ANGL)=371.139 | | E(IMPR)=102.489 E(VDW )=23.842 E(CDIH)=32.854 E(NOE )=7.994 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1629.968 E(kin)=810.081 temperature=1010.289 | | Etotal =819.887 grad(E)=68.248 E(BOND)=262.515 E(ANGL)=398.218 | | E(IMPR)=82.721 E(VDW )=23.572 E(CDIH)=31.851 E(NOE )=21.010 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1628.964 E(kin)=790.553 temperature=985.934 | | Etotal =838.411 grad(E)=69.325 E(BOND)=312.501 E(ANGL)=389.140 | | E(IMPR)=72.195 E(VDW )=24.006 E(CDIH)=29.120 E(NOE )=11.449 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1647.147 E(kin)=789.535 temperature=984.664 | | Etotal =857.612 grad(E)=69.681 E(BOND)=320.840 E(ANGL)=395.835 | | E(IMPR)=74.383 E(VDW )=22.085 E(CDIH)=32.394 E(NOE )=12.076 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1638.483 E(kin)=812.353 temperature=1013.121 | | Etotal =826.131 grad(E)=67.902 E(BOND)=294.805 E(ANGL)=387.373 | | E(IMPR)=73.115 E(VDW )=23.449 E(CDIH)=33.558 E(NOE )=13.831 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1597.262 E(kin)=810.649 temperature=1010.996 | | Etotal =786.614 grad(E)=67.822 E(BOND)=273.483 E(ANGL)=380.746 | | E(IMPR)=60.784 E(VDW )=23.993 E(CDIH)=33.187 E(NOE )=14.419 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1614.105 E(kin)=806.874 temperature=1006.288 | | Etotal =807.232 grad(E)=68.180 E(BOND)=272.809 E(ANGL)=375.148 | | E(IMPR)=94.453 E(VDW )=25.639 E(CDIH)=31.388 E(NOE )=7.795 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1656.665 E(kin)=808.145 temperature=1007.874 | | Etotal =848.520 grad(E)=69.241 E(BOND)=264.598 E(ANGL)=445.135 | | E(IMPR)=64.141 E(VDW )=26.363 E(CDIH)=39.656 E(NOE )=8.626 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1657.559 E(kin)=783.292 temperature=976.878 | | Etotal =874.267 grad(E)=71.543 E(BOND)=294.555 E(ANGL)=416.873 | | E(IMPR)=82.590 E(VDW )=26.666 E(CDIH)=39.390 E(NOE )=14.193 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1632.804 E(kin)=804.517 temperature=1003.349 | | Etotal =828.287 grad(E)=68.488 E(BOND)=304.209 E(ANGL)=375.299 | | E(IMPR)=66.810 E(VDW )=24.988 E(CDIH)=35.027 E(NOE )=21.954 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1620.630 E(kin)=807.477 temperature=1007.041 | | Etotal =813.152 grad(E)=67.510 E(BOND)=291.634 E(ANGL)=391.813 | | E(IMPR)=56.307 E(VDW )=23.602 E(CDIH)=34.812 E(NOE )=14.984 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1657.676 E(kin)=831.953 temperature=1037.565 | | Etotal =825.724 grad(E)=67.900 E(BOND)=289.522 E(ANGL)=394.306 | | E(IMPR)=61.916 E(VDW )=23.135 E(CDIH)=33.369 E(NOE )=23.476 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1646.330 E(kin)=824.007 temperature=1027.656 | | Etotal =822.324 grad(E)=69.030 E(BOND)=296.351 E(ANGL)=381.407 | | E(IMPR)=70.287 E(VDW )=21.557 E(CDIH)=33.308 E(NOE )=19.414 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1648.128 E(kin)=779.518 temperature=972.171 | | Etotal =868.610 grad(E)=71.827 E(BOND)=312.538 E(ANGL)=389.613 | | E(IMPR)=81.509 E(VDW )=22.023 E(CDIH)=42.133 E(NOE )=20.795 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1650.432 E(kin)=753.396 temperature=939.593 | | Etotal =897.037 grad(E)=69.654 E(BOND)=285.901 E(ANGL)=426.659 | | E(IMPR)=103.161 E(VDW )=24.037 E(CDIH)=39.664 E(NOE )=17.615 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1643.970 E(kin)=815.516 temperature=1017.067 | | Etotal =828.454 grad(E)=67.885 E(BOND)=287.918 E(ANGL)=379.394 | | E(IMPR)=77.415 E(VDW )=24.934 E(CDIH)=41.759 E(NOE )=17.033 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1656.087 E(kin)=805.000 temperature=1003.951 | | Etotal =851.088 grad(E)=68.430 E(BOND)=302.458 E(ANGL)=363.576 | | E(IMPR)=87.519 E(VDW )=23.911 E(CDIH)=40.591 E(NOE )=33.033 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1643.105 E(kin)=768.544 temperature=958.486 | | Etotal =874.561 grad(E)=69.138 E(BOND)=297.515 E(ANGL)=405.170 | | E(IMPR)=80.510 E(VDW )=25.587 E(CDIH)=38.593 E(NOE )=27.187 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1655.840 E(kin)=785.653 temperature=979.823 | | Etotal =870.187 grad(E)=69.251 E(BOND)=294.255 E(ANGL)=388.985 | | E(IMPR)=113.339 E(VDW )=22.767 E(CDIH)=36.499 E(NOE )=14.341 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1634.996 E(kin)=843.542 temperature=1052.019 | | Etotal =791.455 grad(E)=64.428 E(BOND)=267.501 E(ANGL)=352.227 | | E(IMPR)=91.399 E(VDW )=20.923 E(CDIH)=39.008 E(NOE )=20.396 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1636.006 E(kin)=798.128 temperature=995.381 | | Etotal =837.878 grad(E)=70.470 E(BOND)=305.112 E(ANGL)=373.040 | | E(IMPR)=78.662 E(VDW )=21.627 E(CDIH)=35.015 E(NOE )=24.422 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1621.840 E(kin)=849.353 temperature=1059.266 | | Etotal =772.487 grad(E)=67.077 E(BOND)=251.329 E(ANGL)=354.244 | | E(IMPR)=70.790 E(VDW )=20.294 E(CDIH)=41.066 E(NOE )=34.764 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1618.434 E(kin)=795.934 temperature=992.645 | | Etotal =822.499 grad(E)=69.502 E(BOND)=304.045 E(ANGL)=349.603 | | E(IMPR)=83.671 E(VDW )=18.480 E(CDIH)=43.486 E(NOE )=23.212 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1623.597 E(kin)=762.352 temperature=950.763 | | Etotal =861.246 grad(E)=69.798 E(BOND)=289.807 E(ANGL)=418.458 | | E(IMPR)=82.482 E(VDW )=17.551 E(CDIH)=37.373 E(NOE )=15.574 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1645.419 E(kin)=832.820 temperature=1038.646 | | Etotal =812.600 grad(E)=64.907 E(BOND)=244.755 E(ANGL)=427.449 | | E(IMPR)=60.712 E(VDW )=17.563 E(CDIH)=39.733 E(NOE )=22.389 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1636.389 E(kin)=766.655 temperature=956.129 | | Etotal =869.734 grad(E)=70.567 E(BOND)=272.419 E(ANGL)=430.652 | | E(IMPR)=91.385 E(VDW )=18.004 E(CDIH)=42.719 E(NOE )=14.554 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1629.460 E(kin)=830.280 temperature=1035.479 | | Etotal =799.180 grad(E)=65.862 E(BOND)=284.321 E(ANGL)=359.876 | | E(IMPR)=73.326 E(VDW )=19.579 E(CDIH)=42.305 E(NOE )=19.773 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1619.005 E(kin)=814.790 temperature=1016.161 | | Etotal =804.215 grad(E)=64.809 E(BOND)=258.529 E(ANGL)=384.937 | | E(IMPR)=64.673 E(VDW )=21.063 E(CDIH)=52.951 E(NOE )=22.061 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1640.253 E(kin)=777.936 temperature=970.199 | | Etotal =862.317 grad(E)=69.768 E(BOND)=297.739 E(ANGL)=380.374 | | E(IMPR)=95.899 E(VDW )=23.266 E(CDIH)=47.635 E(NOE )=17.404 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1632.314 E(kin)=775.433 temperature=967.078 | | Etotal =856.880 grad(E)=70.344 E(BOND)=283.131 E(ANGL)=375.868 | | E(IMPR)=123.212 E(VDW )=24.334 E(CDIH)=38.940 E(NOE )=11.395 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1619.744 E(kin)=824.831 temperature=1028.684 | | Etotal =794.913 grad(E)=64.705 E(BOND)=257.720 E(ANGL)=369.035 | | E(IMPR)=82.758 E(VDW )=24.953 E(CDIH)=41.409 E(NOE )=19.040 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1613.310 E(kin)=798.125 temperature=995.377 | | Etotal =815.185 grad(E)=66.963 E(BOND)=264.336 E(ANGL)=378.119 | | E(IMPR)=88.730 E(VDW )=25.949 E(CDIH)=43.288 E(NOE )=14.763 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1626.591 E(kin)=818.021 temperature=1020.190 | | Etotal =808.570 grad(E)=69.243 E(BOND)=257.838 E(ANGL)=386.858 | | E(IMPR)=93.862 E(VDW )=24.398 E(CDIH)=26.950 E(NOE )=18.665 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1598.691 E(kin)=823.856 temperature=1027.467 | | Etotal =774.836 grad(E)=66.830 E(BOND)=277.077 E(ANGL)=346.384 | | E(IMPR)=80.132 E(VDW )=22.092 E(CDIH)=35.997 E(NOE )=13.154 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1611.084 E(kin)=788.003 temperature=982.754 | | Etotal =823.080 grad(E)=71.467 E(BOND)=270.045 E(ANGL)=399.766 | | E(IMPR)=74.409 E(VDW )=20.698 E(CDIH)=45.863 E(NOE )=12.299 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1617.904 E(kin)=798.018 temperature=995.243 | | Etotal =819.887 grad(E)=69.512 E(BOND)=301.740 E(ANGL)=360.223 | | E(IMPR)=83.951 E(VDW )=19.915 E(CDIH)=40.680 E(NOE )=13.377 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1625.564 E(kin)=793.795 temperature=989.977 | | Etotal =831.769 grad(E)=70.207 E(BOND)=300.526 E(ANGL)=371.018 | | E(IMPR)=73.261 E(VDW )=20.257 E(CDIH)=42.304 E(NOE )=24.403 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1613.082 E(kin)=789.340 temperature=984.421 | | Etotal =823.743 grad(E)=68.568 E(BOND)=289.500 E(ANGL)=397.509 | | E(IMPR)=69.349 E(VDW )=19.490 E(CDIH)=28.234 E(NOE )=19.661 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1601.941 E(kin)=820.844 temperature=1023.711 | | Etotal =781.097 grad(E)=67.761 E(BOND)=301.008 E(ANGL)=347.698 | | E(IMPR)=81.218 E(VDW )=19.308 E(CDIH)=19.995 E(NOE )=11.869 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1591.601 E(kin)=781.162 temperature=974.222 | | Etotal =810.438 grad(E)=69.583 E(BOND)=284.926 E(ANGL)=380.755 | | E(IMPR)=88.934 E(VDW )=17.186 E(CDIH)=17.951 E(NOE )=20.686 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1644.518 E(kin)=772.708 temperature=963.679 | | Etotal =871.810 grad(E)=73.469 E(BOND)=315.207 E(ANGL)=420.602 | | E(IMPR)=74.409 E(VDW )=16.383 E(CDIH)=18.646 E(NOE )=26.563 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1605.179 E(kin)=789.539 temperature=984.669 | | Etotal =815.640 grad(E)=69.157 E(BOND)=300.154 E(ANGL)=371.845 | | E(IMPR)=74.884 E(VDW )=16.231 E(CDIH)=25.377 E(NOE )=27.149 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1617.915 E(kin)=809.285 temperature=1009.296 | | Etotal =808.630 grad(E)=65.382 E(BOND)=296.850 E(ANGL)=373.028 | | E(IMPR)=70.133 E(VDW )=18.673 E(CDIH)=25.839 E(NOE )=24.107 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1620.397 E(kin)=823.683 temperature=1027.252 | | Etotal =796.714 grad(E)=66.458 E(BOND)=272.187 E(ANGL)=386.977 | | E(IMPR)=68.965 E(VDW )=18.429 E(CDIH)=23.108 E(NOE )=27.049 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1604.601 E(kin)=757.292 temperature=944.453 | | Etotal =847.309 grad(E)=71.451 E(BOND)=282.791 E(ANGL)=431.377 | | E(IMPR)=71.626 E(VDW )=16.732 E(CDIH)=28.015 E(NOE )=16.768 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1591.720 E(kin)=829.821 temperature=1034.907 | | Etotal =761.899 grad(E)=64.768 E(BOND)=256.355 E(ANGL)=349.822 | | E(IMPR)=89.211 E(VDW )=15.886 E(CDIH)=31.224 E(NOE )=19.401 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1605.589 E(kin)=797.870 temperature=995.059 | | Etotal =807.719 grad(E)=66.888 E(BOND)=286.181 E(ANGL)=347.272 | | E(IMPR)=111.792 E(VDW )=14.743 E(CDIH)=28.520 E(NOE )=19.210 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1615.391 E(kin)=787.184 temperature=981.732 | | Etotal =828.206 grad(E)=68.478 E(BOND)=287.362 E(ANGL)=405.345 | | E(IMPR)=72.973 E(VDW )=15.230 E(CDIH)=26.325 E(NOE )=20.971 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1650.280 E(kin)=844.499 temperature=1053.212 | | Etotal =805.781 grad(E)=68.065 E(BOND)=269.672 E(ANGL)=395.019 | | E(IMPR)=70.455 E(VDW )=16.062 E(CDIH)=37.092 E(NOE )=17.481 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1610.966 E(kin)=775.253 temperature=966.853 | | Etotal =835.713 grad(E)=66.556 E(BOND)=291.281 E(ANGL)=405.170 | | E(IMPR)=67.279 E(VDW )=16.729 E(CDIH)=33.974 E(NOE )=21.279 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1620.246 E(kin)=827.986 temperature=1032.618 | | Etotal =792.261 grad(E)=68.684 E(BOND)=279.177 E(ANGL)=375.448 | | E(IMPR)=71.765 E(VDW )=16.915 E(CDIH)=35.347 E(NOE )=13.607 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1595.393 E(kin)=835.698 temperature=1042.237 | | Etotal =759.695 grad(E)=65.925 E(BOND)=214.942 E(ANGL)=402.828 | | E(IMPR)=82.314 E(VDW )=17.243 E(CDIH)=25.918 E(NOE )=16.449 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1607.294 E(kin)=759.953 temperature=947.771 | | Etotal =847.341 grad(E)=69.264 E(BOND)=277.252 E(ANGL)=426.147 | | E(IMPR)=79.661 E(VDW )=18.971 E(CDIH)=29.182 E(NOE )=16.128 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1612.007 E(kin)=795.397 temperature=991.976 | | Etotal =816.609 grad(E)=67.904 E(BOND)=277.609 E(ANGL)=409.554 | | E(IMPR)=67.132 E(VDW )=19.949 E(CDIH)=26.677 E(NOE )=15.689 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1629.722 E(kin)=754.871 temperature=941.434 | | Etotal =874.851 grad(E)=70.755 E(BOND)=310.011 E(ANGL)=408.560 | | E(IMPR)=95.622 E(VDW )=19.336 E(CDIH)=27.942 E(NOE )=13.381 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1614.294 E(kin)=818.223 temperature=1020.443 | | Etotal =796.070 grad(E)=67.098 E(BOND)=275.639 E(ANGL)=368.557 | | E(IMPR)=80.909 E(VDW )=18.811 E(CDIH)=34.624 E(NOE )=17.531 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1609.754 E(kin)=785.172 temperature=979.224 | | Etotal =824.581 grad(E)=68.230 E(BOND)=274.354 E(ANGL)=417.638 | | E(IMPR)=66.987 E(VDW )=18.755 E(CDIH)=30.737 E(NOE )=16.110 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1603.893 E(kin)=815.016 temperature=1016.442 | | Etotal =788.877 grad(E)=66.230 E(BOND)=242.330 E(ANGL)=424.314 | | E(IMPR)=62.584 E(VDW )=18.516 E(CDIH)=28.813 E(NOE )=12.320 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1620.875 E(kin)=824.774 temperature=1028.612 | | Etotal =796.101 grad(E)=64.900 E(BOND)=282.787 E(ANGL)=380.954 | | E(IMPR)=63.718 E(VDW )=19.570 E(CDIH)=33.279 E(NOE )=15.793 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1609.491 E(kin)=762.051 temperature=950.388 | | Etotal =847.439 grad(E)=67.621 E(BOND)=297.061 E(ANGL)=401.526 | | E(IMPR)=70.375 E(VDW )=19.967 E(CDIH)=33.659 E(NOE )=24.850 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1621.280 E(kin)=781.410 temperature=974.531 | | Etotal =839.870 grad(E)=69.163 E(BOND)=297.598 E(ANGL)=412.729 | | E(IMPR)=65.866 E(VDW )=17.463 E(CDIH)=29.854 E(NOE )=16.360 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1596.707 E(kin)=809.907 temperature=1010.071 | | Etotal =786.800 grad(E)=67.984 E(BOND)=273.532 E(ANGL)=373.197 | | E(IMPR)=72.901 E(VDW )=15.570 E(CDIH)=32.220 E(NOE )=19.380 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1609.391 E(kin)=799.295 temperature=996.837 | | Etotal =810.096 grad(E)=66.093 E(BOND)=263.026 E(ANGL)=400.475 | | E(IMPR)=82.162 E(VDW )=16.478 E(CDIH)=29.893 E(NOE )=18.061 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1619.278 E(kin)=833.045 temperature=1038.928 | | Etotal =786.233 grad(E)=69.630 E(BOND)=314.059 E(ANGL)=336.864 | | E(IMPR)=79.444 E(VDW )=15.893 E(CDIH)=29.248 E(NOE )=10.724 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1617.260 E(kin)=799.714 temperature=997.359 | | Etotal =817.546 grad(E)=65.968 E(BOND)=281.572 E(ANGL)=399.580 | | E(IMPR)=70.461 E(VDW )=17.412 E(CDIH)=26.623 E(NOE )=21.897 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1619.103 E(kin)=824.186 temperature=1027.879 | | Etotal =794.918 grad(E)=69.452 E(BOND)=279.795 E(ANGL)=381.634 | | E(IMPR)=65.040 E(VDW )=17.007 E(CDIH)=38.089 E(NOE )=13.353 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1599.732 E(kin)=775.123 temperature=966.691 | | Etotal =824.609 grad(E)=68.792 E(BOND)=313.094 E(ANGL)=361.761 | | E(IMPR)=83.880 E(VDW )=17.956 E(CDIH)=26.246 E(NOE )=21.672 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1616.089 E(kin)=814.352 temperature=1015.615 | | Etotal =801.737 grad(E)=67.912 E(BOND)=295.893 E(ANGL)=380.728 | | E(IMPR)=60.638 E(VDW )=18.128 E(CDIH)=31.982 E(NOE )=14.369 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3049.846 E(kin)=787.700 temperature=982.376 | | Etotal =2262.146 grad(E)=171.238 E(BOND)=295.228 E(ANGL)=919.401 | | E(IMPR)=985.851 E(VDW )=18.546 E(CDIH)=29.617 E(NOE )=13.502 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1860.042 E(kin)=864.065 temperature=1077.614 | | Etotal =995.977 grad(E)=114.810 E(BOND)=267.930 E(ANGL)=425.293 | | E(IMPR)=238.520 E(VDW )=18.497 E(CDIH)=29.634 E(NOE )=16.103 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1766.829 E(kin)=840.928 temperature=1048.759 | | Etotal =925.901 grad(E)=109.308 E(BOND)=262.028 E(ANGL)=389.524 | | E(IMPR)=205.205 E(VDW )=18.893 E(CDIH)=30.331 E(NOE )=19.919 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1777.411 E(kin)=763.490 temperature=952.183 | | Etotal =1013.921 grad(E)=113.093 E(BOND)=267.707 E(ANGL)=411.898 | | E(IMPR)=267.054 E(VDW )=19.006 E(CDIH)=31.462 E(NOE )=16.794 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1773.245 E(kin)=761.404 temperature=949.580 | | Etotal =1011.841 grad(E)=106.269 E(BOND)=316.844 E(ANGL)=435.282 | | E(IMPR)=192.489 E(VDW )=18.512 E(CDIH)=27.469 E(NOE )=21.246 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1752.062 E(kin)=805.580 temperature=1004.675 | | Etotal =946.482 grad(E)=101.948 E(BOND)=290.992 E(ANGL)=413.861 | | E(IMPR)=169.822 E(VDW )=18.342 E(CDIH)=34.550 E(NOE )=18.915 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1752.772 E(kin)=848.402 temperature=1058.081 | | Etotal =904.370 grad(E)=98.806 E(BOND)=273.078 E(ANGL)=413.561 | | E(IMPR)=150.903 E(VDW )=18.352 E(CDIH)=34.457 E(NOE )=14.018 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1721.738 E(kin)=822.817 temperature=1026.172 | | Etotal =898.922 grad(E)=96.883 E(BOND)=279.509 E(ANGL)=416.200 | | E(IMPR)=130.522 E(VDW )=17.136 E(CDIH)=37.880 E(NOE )=17.675 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1735.052 E(kin)=830.483 temperature=1035.732 | | Etotal =904.570 grad(E)=97.816 E(BOND)=286.260 E(ANGL)=400.208 | | E(IMPR)=145.893 E(VDW )=15.531 E(CDIH)=39.736 E(NOE )=16.942 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1719.242 E(kin)=789.488 temperature=984.606 | | Etotal =929.754 grad(E)=101.927 E(BOND)=312.155 E(ANGL)=430.885 | | E(IMPR)=128.353 E(VDW )=16.686 E(CDIH)=30.615 E(NOE )=11.060 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1717.814 E(kin)=842.439 temperature=1050.644 | | Etotal =875.374 grad(E)=99.768 E(BOND)=305.706 E(ANGL)=369.217 | | E(IMPR)=128.574 E(VDW )=15.705 E(CDIH)=32.674 E(NOE )=23.499 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1726.799 E(kin)=817.394 temperature=1019.408 | | Etotal =909.405 grad(E)=102.796 E(BOND)=336.017 E(ANGL)=391.450 | | E(IMPR)=117.498 E(VDW )=14.701 E(CDIH)=35.332 E(NOE )=14.407 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1734.312 E(kin)=811.563 temperature=1012.137 | | Etotal =922.749 grad(E)=100.752 E(BOND)=308.105 E(ANGL)=434.051 | | E(IMPR)=105.998 E(VDW )=14.624 E(CDIH)=29.976 E(NOE )=29.995 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1730.412 E(kin)=834.383 temperature=1040.597 | | Etotal =896.029 grad(E)=100.397 E(BOND)=269.863 E(ANGL)=408.864 | | E(IMPR)=137.666 E(VDW )=14.227 E(CDIH)=34.960 E(NOE )=30.448 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1724.259 E(kin)=803.353 temperature=1001.897 | | Etotal =920.906 grad(E)=101.090 E(BOND)=325.564 E(ANGL)=409.375 | | E(IMPR)=127.676 E(VDW )=14.518 E(CDIH)=26.426 E(NOE )=17.347 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1733.000 E(kin)=800.773 temperature=998.680 | | Etotal =932.226 grad(E)=102.938 E(BOND)=290.702 E(ANGL)=419.343 | | E(IMPR)=164.115 E(VDW )=15.883 E(CDIH)=25.703 E(NOE )=16.481 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1739.735 E(kin)=815.215 temperature=1016.691 | | Etotal =924.520 grad(E)=103.230 E(BOND)=310.140 E(ANGL)=428.140 | | E(IMPR)=122.993 E(VDW )=15.292 E(CDIH)=21.724 E(NOE )=26.231 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1700.886 E(kin)=859.062 temperature=1071.375 | | Etotal =841.824 grad(E)=96.399 E(BOND)=304.661 E(ANGL)=367.977 | | E(IMPR)=112.935 E(VDW )=16.423 E(CDIH)=25.993 E(NOE )=13.835 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1709.218 E(kin)=822.220 temperature=1025.427 | | Etotal =886.998 grad(E)=98.086 E(BOND)=262.457 E(ANGL)=389.916 | | E(IMPR)=164.432 E(VDW )=18.667 E(CDIH)=31.926 E(NOE )=19.600 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1748.482 E(kin)=808.089 temperature=1007.804 | | Etotal =940.393 grad(E)=102.474 E(BOND)=292.861 E(ANGL)=435.205 | | E(IMPR)=144.213 E(VDW )=19.795 E(CDIH)=34.742 E(NOE )=13.578 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1733.326 E(kin)=793.161 temperature=989.187 | | Etotal =940.165 grad(E)=104.973 E(BOND)=270.905 E(ANGL)=449.866 | | E(IMPR)=151.115 E(VDW )=19.901 E(CDIH)=29.287 E(NOE )=19.092 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1737.581 E(kin)=815.733 temperature=1017.337 | | Etotal =921.848 grad(E)=100.964 E(BOND)=295.730 E(ANGL)=413.900 | | E(IMPR)=142.214 E(VDW )=19.825 E(CDIH)=25.989 E(NOE )=24.188 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1748.018 E(kin)=805.313 temperature=1004.342 | | Etotal =942.705 grad(E)=98.948 E(BOND)=312.815 E(ANGL)=450.544 | | E(IMPR)=109.009 E(VDW )=20.601 E(CDIH)=26.923 E(NOE )=22.815 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1749.509 E(kin)=836.605 temperature=1043.367 | | Etotal =912.904 grad(E)=96.680 E(BOND)=307.466 E(ANGL)=412.980 | | E(IMPR)=113.330 E(VDW )=20.341 E(CDIH)=31.790 E(NOE )=26.997 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1729.447 E(kin)=817.306 temperature=1019.299 | | Etotal =912.141 grad(E)=101.768 E(BOND)=293.330 E(ANGL)=431.589 | | E(IMPR)=121.110 E(VDW )=19.892 E(CDIH)=28.576 E(NOE )=17.645 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1754.849 E(kin)=824.391 temperature=1028.135 | | Etotal =930.458 grad(E)=103.638 E(BOND)=328.619 E(ANGL)=399.566 | | E(IMPR)=131.305 E(VDW )=20.454 E(CDIH)=29.377 E(NOE )=21.137 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1731.240 E(kin)=832.477 temperature=1038.219 | | Etotal =898.764 grad(E)=95.272 E(BOND)=326.064 E(ANGL)=397.373 | | E(IMPR)=100.470 E(VDW )=20.354 E(CDIH)=34.400 E(NOE )=20.102 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1744.325 E(kin)=831.108 temperature=1036.512 | | Etotal =913.217 grad(E)=100.693 E(BOND)=279.651 E(ANGL)=450.411 | | E(IMPR)=122.567 E(VDW )=19.947 E(CDIH)=32.037 E(NOE )=8.604 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1737.979 E(kin)=849.470 temperature=1059.412 | | Etotal =888.510 grad(E)=99.664 E(BOND)=292.384 E(ANGL)=406.293 | | E(IMPR)=119.637 E(VDW )=17.536 E(CDIH)=32.871 E(NOE )=19.788 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1754.377 E(kin)=803.601 temperature=1002.207 | | Etotal =950.777 grad(E)=106.226 E(BOND)=312.724 E(ANGL)=454.399 | | E(IMPR)=118.725 E(VDW )=18.082 E(CDIH)=27.900 E(NOE )=18.948 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1732.395 E(kin)=837.369 temperature=1044.321 | | Etotal =895.026 grad(E)=100.046 E(BOND)=272.196 E(ANGL)=441.818 | | E(IMPR)=120.679 E(VDW )=18.270 E(CDIH)=31.569 E(NOE )=10.495 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1731.129 E(kin)=827.978 temperature=1032.609 | | Etotal =903.151 grad(E)=100.395 E(BOND)=302.098 E(ANGL)=427.597 | | E(IMPR)=111.030 E(VDW )=17.603 E(CDIH)=30.435 E(NOE )=14.388 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1726.449 E(kin)=789.216 temperature=984.267 | | Etotal =937.232 grad(E)=98.741 E(BOND)=296.926 E(ANGL)=452.699 | | E(IMPR)=122.515 E(VDW )=18.210 E(CDIH)=24.769 E(NOE )=22.114 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1730.347 E(kin)=804.606 temperature=1003.460 | | Etotal =925.741 grad(E)=102.048 E(BOND)=289.004 E(ANGL)=460.934 | | E(IMPR)=117.527 E(VDW )=16.323 E(CDIH)=24.696 E(NOE )=17.258 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1724.631 E(kin)=798.056 temperature=995.291 | | Etotal =926.576 grad(E)=99.437 E(BOND)=332.235 E(ANGL)=428.176 | | E(IMPR)=97.808 E(VDW )=16.086 E(CDIH)=29.366 E(NOE )=22.905 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1711.161 E(kin)=763.852 temperature=952.635 | | Etotal =947.309 grad(E)=98.169 E(BOND)=317.424 E(ANGL)=468.714 | | E(IMPR)=114.113 E(VDW )=14.997 E(CDIH)=20.981 E(NOE )=11.080 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1693.416 E(kin)=784.110 temperature=977.898 | | Etotal =909.307 grad(E)=94.253 E(BOND)=316.632 E(ANGL)=415.261 | | E(IMPR)=122.357 E(VDW )=14.991 E(CDIH)=21.026 E(NOE )=19.039 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1704.376 E(kin)=782.779 temperature=976.238 | | Etotal =921.597 grad(E)=97.389 E(BOND)=316.932 E(ANGL)=428.205 | | E(IMPR)=120.713 E(VDW )=14.655 E(CDIH)=26.327 E(NOE )=14.764 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1729.764 E(kin)=805.245 temperature=1004.257 | | Etotal =924.519 grad(E)=98.308 E(BOND)=277.589 E(ANGL)=472.223 | | E(IMPR)=115.309 E(VDW )=14.237 E(CDIH)=30.225 E(NOE )=14.936 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1711.388 E(kin)=839.527 temperature=1047.012 | | Etotal =871.861 grad(E)=89.866 E(BOND)=312.246 E(ANGL)=384.769 | | E(IMPR)=106.632 E(VDW )=13.504 E(CDIH)=32.637 E(NOE )=22.074 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1747.043 E(kin)=800.246 temperature=998.023 | | Etotal =946.797 grad(E)=104.436 E(BOND)=316.680 E(ANGL)=443.317 | | E(IMPR)=124.390 E(VDW )=14.140 E(CDIH)=23.318 E(NOE )=24.951 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1708.446 E(kin)=787.073 temperature=981.594 | | Etotal =921.373 grad(E)=95.294 E(BOND)=326.864 E(ANGL)=440.140 | | E(IMPR)=98.370 E(VDW )=14.413 E(CDIH)=24.386 E(NOE )=17.200 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1714.936 E(kin)=799.540 temperature=997.143 | | Etotal =915.395 grad(E)=98.322 E(BOND)=268.166 E(ANGL)=462.521 | | E(IMPR)=111.347 E(VDW )=13.715 E(CDIH)=33.010 E(NOE )=26.636 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1733.825 E(kin)=744.050 temperature=927.937 | | Etotal =989.776 grad(E)=106.395 E(BOND)=308.270 E(ANGL)=482.551 | | E(IMPR)=136.397 E(VDW )=15.123 E(CDIH)=26.581 E(NOE )=20.854 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1726.084 E(kin)=850.354 temperature=1060.514 | | Etotal =875.730 grad(E)=97.560 E(BOND)=268.341 E(ANGL)=422.080 | | E(IMPR)=136.652 E(VDW )=14.589 E(CDIH)=21.880 E(NOE )=12.188 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1704.829 E(kin)=802.233 temperature=1000.501 | | Etotal =902.596 grad(E)=96.239 E(BOND)=298.238 E(ANGL)=429.593 | | E(IMPR)=102.488 E(VDW )=14.268 E(CDIH)=23.861 E(NOE )=34.148 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1720.665 E(kin)=829.586 temperature=1034.614 | | Etotal =891.078 grad(E)=98.111 E(BOND)=275.646 E(ANGL)=424.335 | | E(IMPR)=131.715 E(VDW )=13.880 E(CDIH)=26.244 E(NOE )=19.257 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1725.995 E(kin)=726.912 temperature=906.564 | | Etotal =999.084 grad(E)=105.932 E(BOND)=311.968 E(ANGL)=470.149 | | E(IMPR)=154.349 E(VDW )=13.822 E(CDIH)=29.520 E(NOE )=19.276 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1706.594 E(kin)=768.289 temperature=958.167 | | Etotal =938.306 grad(E)=100.727 E(BOND)=330.731 E(ANGL)=404.182 | | E(IMPR)=136.363 E(VDW )=16.156 E(CDIH)=29.273 E(NOE )=21.601 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1731.478 E(kin)=818.391 temperature=1020.652 | | Etotal =913.087 grad(E)=97.191 E(BOND)=301.219 E(ANGL)=394.159 | | E(IMPR)=152.691 E(VDW )=15.989 E(CDIH)=25.315 E(NOE )=23.715 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1727.132 E(kin)=790.913 temperature=986.383 | | Etotal =936.219 grad(E)=100.692 E(BOND)=288.854 E(ANGL)=462.339 | | E(IMPR)=127.406 E(VDW )=15.507 E(CDIH)=24.521 E(NOE )=17.592 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1735.883 E(kin)=806.708 temperature=1006.081 | | Etotal =929.175 grad(E)=103.748 E(BOND)=293.567 E(ANGL)=446.579 | | E(IMPR)=129.221 E(VDW )=15.916 E(CDIH)=27.092 E(NOE )=16.799 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1703.817 E(kin)=828.229 temperature=1032.922 | | Etotal =875.588 grad(E)=95.851 E(BOND)=303.255 E(ANGL)=399.520 | | E(IMPR)=106.179 E(VDW )=16.074 E(CDIH)=29.196 E(NOE )=21.364 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1717.194 E(kin)=853.789 temperature=1064.799 | | Etotal =863.405 grad(E)=98.041 E(BOND)=288.653 E(ANGL)=392.564 | | E(IMPR)=126.566 E(VDW )=16.654 E(CDIH)=28.050 E(NOE )=10.918 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1719.887 E(kin)=817.190 temperature=1019.154 | | Etotal =902.697 grad(E)=98.579 E(BOND)=291.591 E(ANGL)=422.539 | | E(IMPR)=129.661 E(VDW )=15.393 E(CDIH)=30.966 E(NOE )=12.547 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1724.336 E(kin)=792.514 temperature=988.379 | | Etotal =931.822 grad(E)=104.784 E(BOND)=309.474 E(ANGL)=400.333 | | E(IMPR)=153.892 E(VDW )=14.773 E(CDIH)=28.170 E(NOE )=25.180 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1727.794 E(kin)=834.288 temperature=1040.478 | | Etotal =893.506 grad(E)=102.972 E(BOND)=297.826 E(ANGL)=400.936 | | E(IMPR)=127.446 E(VDW )=15.284 E(CDIH)=32.291 E(NOE )=19.723 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1749.986 E(kin)=838.942 temperature=1046.282 | | Etotal =911.044 grad(E)=101.149 E(BOND)=286.227 E(ANGL)=426.898 | | E(IMPR)=117.035 E(VDW )=15.339 E(CDIH)=34.766 E(NOE )=30.780 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1757.685 E(kin)=775.904 temperature=967.664 | | Etotal =981.782 grad(E)=107.516 E(BOND)=321.238 E(ANGL)=449.350 | | E(IMPR)=149.119 E(VDW )=16.166 E(CDIH)=28.840 E(NOE )=17.069 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1743.635 E(kin)=813.047 temperature=1013.987 | | Etotal =930.588 grad(E)=101.179 E(BOND)=297.661 E(ANGL)=452.951 | | E(IMPR)=112.526 E(VDW )=16.078 E(CDIH)=30.910 E(NOE )=20.460 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1749.008 E(kin)=804.090 temperature=1002.817 | | Etotal =944.917 grad(E)=104.288 E(BOND)=310.622 E(ANGL)=457.823 | | E(IMPR)=109.432 E(VDW )=15.843 E(CDIH)=39.231 E(NOE )=11.967 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1767.293 E(kin)=807.969 temperature=1007.655 | | Etotal =959.324 grad(E)=107.033 E(BOND)=336.845 E(ANGL)=431.376 | | E(IMPR)=119.758 E(VDW )=15.736 E(CDIH)=40.048 E(NOE )=15.562 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1735.197 E(kin)=781.152 temperature=974.210 | | Etotal =954.044 grad(E)=101.969 E(BOND)=334.227 E(ANGL)=439.903 | | E(IMPR)=116.110 E(VDW )=15.680 E(CDIH)=29.526 E(NOE )=18.599 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1723.260 E(kin)=810.691 temperature=1011.049 | | Etotal =912.569 grad(E)=99.185 E(BOND)=305.554 E(ANGL)=406.726 | | E(IMPR)=133.367 E(VDW )=15.136 E(CDIH)=28.577 E(NOE )=23.209 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1724.986 E(kin)=792.743 temperature=988.665 | | Etotal =932.243 grad(E)=98.877 E(BOND)=362.824 E(ANGL)=389.764 | | E(IMPR)=116.301 E(VDW )=14.836 E(CDIH)=29.819 E(NOE )=18.698 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1723.000 E(kin)=839.324 temperature=1046.758 | | Etotal =883.676 grad(E)=97.816 E(BOND)=309.667 E(ANGL)=397.212 | | E(IMPR)=119.399 E(VDW )=12.893 E(CDIH)=28.913 E(NOE )=15.592 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1737.533 E(kin)=836.298 temperature=1042.985 | | Etotal =901.234 grad(E)=101.523 E(BOND)=328.013 E(ANGL)=400.024 | | E(IMPR)=103.601 E(VDW )=14.640 E(CDIH)=33.992 E(NOE )=20.964 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1723.402 E(kin)=807.845 temperature=1007.500 | | Etotal =915.557 grad(E)=99.379 E(BOND)=299.586 E(ANGL)=439.906 | | E(IMPR)=117.324 E(VDW )=15.660 E(CDIH)=28.764 E(NOE )=14.317 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1700.711 E(kin)=763.908 temperature=952.704 | | Etotal =936.802 grad(E)=97.277 E(BOND)=271.662 E(ANGL)=478.954 | | E(IMPR)=131.076 E(VDW )=15.370 E(CDIH)=27.141 E(NOE )=12.599 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1712.533 E(kin)=752.587 temperature=938.585 | | Etotal =959.946 grad(E)=104.485 E(BOND)=363.733 E(ANGL)=425.465 | | E(IMPR)=110.044 E(VDW )=15.468 E(CDIH)=27.421 E(NOE )=17.814 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1731.892 E(kin)=792.430 temperature=988.275 | | Etotal =939.463 grad(E)=103.579 E(BOND)=320.153 E(ANGL)=430.491 | | E(IMPR)=127.515 E(VDW )=14.903 E(CDIH)=32.454 E(NOE )=13.946 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1728.855 E(kin)=795.692 temperature=992.343 | | Etotal =933.164 grad(E)=102.214 E(BOND)=290.351 E(ANGL)=450.212 | | E(IMPR)=121.607 E(VDW )=15.399 E(CDIH)=37.029 E(NOE )=18.566 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1745.137 E(kin)=761.641 temperature=949.876 | | Etotal =983.496 grad(E)=104.186 E(BOND)=353.561 E(ANGL)=434.477 | | E(IMPR)=130.332 E(VDW )=15.722 E(CDIH)=32.098 E(NOE )=17.306 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1741.313 E(kin)=851.885 temperature=1062.423 | | Etotal =889.429 grad(E)=101.296 E(BOND)=279.030 E(ANGL)=409.074 | | E(IMPR)=134.504 E(VDW )=16.575 E(CDIH)=30.341 E(NOE )=19.905 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1756.699 E(kin)=793.084 temperature=989.090 | | Etotal =963.615 grad(E)=104.196 E(BOND)=339.040 E(ANGL)=441.991 | | E(IMPR)=120.606 E(VDW )=17.117 E(CDIH)=27.258 E(NOE )=17.603 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1719.507 E(kin)=809.095 temperature=1009.058 | | Etotal =910.412 grad(E)=101.000 E(BOND)=350.833 E(ANGL)=368.558 | | E(IMPR)=125.795 E(VDW )=17.292 E(CDIH)=25.191 E(NOE )=22.743 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1719.458 E(kin)=813.493 temperature=1014.544 | | Etotal =905.964 grad(E)=99.841 E(BOND)=306.496 E(ANGL)=417.099 | | E(IMPR)=117.995 E(VDW )=16.387 E(CDIH)=33.526 E(NOE )=14.462 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1744.389 E(kin)=823.979 temperature=1027.620 | | Etotal =920.410 grad(E)=103.715 E(BOND)=284.941 E(ANGL)=439.246 | | E(IMPR)=124.019 E(VDW )=16.948 E(CDIH)=32.996 E(NOE )=22.259 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1725.898 E(kin)=837.707 temperature=1044.742 | | Etotal =888.191 grad(E)=100.000 E(BOND)=284.942 E(ANGL)=406.133 | | E(IMPR)=126.990 E(VDW )=16.795 E(CDIH)=40.610 E(NOE )=12.720 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1746.254 E(kin)=788.912 temperature=983.888 | | Etotal =957.341 grad(E)=104.939 E(BOND)=300.377 E(ANGL)=445.985 | | E(IMPR)=131.787 E(VDW )=16.750 E(CDIH)=40.376 E(NOE )=22.067 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1737.798 E(kin)=829.995 temperature=1035.123 | | Etotal =907.803 grad(E)=97.315 E(BOND)=273.487 E(ANGL)=459.661 | | E(IMPR)=108.865 E(VDW )=16.617 E(CDIH)=31.159 E(NOE )=18.014 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1732.719 E(kin)=775.205 temperature=966.793 | | Etotal =957.514 grad(E)=102.045 E(BOND)=299.262 E(ANGL)=441.830 | | E(IMPR)=142.852 E(VDW )=16.331 E(CDIH)=34.452 E(NOE )=22.787 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1734.167 E(kin)=799.028 temperature=996.504 | | Etotal =935.138 grad(E)=102.184 E(BOND)=306.955 E(ANGL)=427.468 | | E(IMPR)=129.216 E(VDW )=14.910 E(CDIH)=42.612 E(NOE )=13.977 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1729.167 E(kin)=821.229 temperature=1024.192 | | Etotal =907.938 grad(E)=98.335 E(BOND)=309.153 E(ANGL)=418.166 | | E(IMPR)=112.482 E(VDW )=14.840 E(CDIH)=37.909 E(NOE )=15.387 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1721.753 E(kin)=774.230 temperature=965.576 | | Etotal =947.523 grad(E)=102.366 E(BOND)=326.114 E(ANGL)=428.724 | | E(IMPR)=122.157 E(VDW )=15.617 E(CDIH)=42.587 E(NOE )=12.324 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1727.294 E(kin)=772.456 temperature=963.365 | | Etotal =954.837 grad(E)=101.323 E(BOND)=330.335 E(ANGL)=443.412 | | E(IMPR)=114.606 E(VDW )=15.525 E(CDIH)=40.334 E(NOE )=10.625 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1755.912 E(kin)=790.111 temperature=985.383 | | Etotal =965.801 grad(E)=105.395 E(BOND)=293.963 E(ANGL)=489.101 | | E(IMPR)=117.383 E(VDW )=15.895 E(CDIH)=36.205 E(NOE )=13.254 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1738.593 E(kin)=845.141 temperature=1054.013 | | Etotal =893.452 grad(E)=97.853 E(BOND)=303.331 E(ANGL)=405.767 | | E(IMPR)=108.632 E(VDW )=16.015 E(CDIH)=41.282 E(NOE )=18.424 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1748.827 E(kin)=809.556 temperature=1009.633 | | Etotal =939.271 grad(E)=101.771 E(BOND)=320.687 E(ANGL)=424.038 | | E(IMPR)=120.498 E(VDW )=15.145 E(CDIH)=38.383 E(NOE )=20.521 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1736.561 E(kin)=804.320 temperature=1003.104 | | Etotal =932.241 grad(E)=100.072 E(BOND)=305.528 E(ANGL)=463.717 | | E(IMPR)=104.825 E(VDW )=16.376 E(CDIH)=29.800 E(NOE )=11.994 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1713.268 E(kin)=776.987 temperature=969.015 | | Etotal =936.282 grad(E)=98.435 E(BOND)=322.212 E(ANGL)=445.681 | | E(IMPR)=100.179 E(VDW )=16.933 E(CDIH)=31.300 E(NOE )=19.977 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1719.728 E(kin)=787.512 temperature=982.142 | | Etotal =932.216 grad(E)=98.967 E(BOND)=315.279 E(ANGL)=453.161 | | E(IMPR)=86.200 E(VDW )=18.085 E(CDIH)=27.835 E(NOE )=31.657 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1756.600 E(kin)=775.801 temperature=967.536 | | Etotal =980.799 grad(E)=103.857 E(BOND)=326.158 E(ANGL)=471.703 | | E(IMPR)=115.722 E(VDW )=19.043 E(CDIH)=30.069 E(NOE )=18.103 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1732.380 E(kin)=827.944 temperature=1032.566 | | Etotal =904.436 grad(E)=94.901 E(BOND)=290.937 E(ANGL)=425.812 | | E(IMPR)=109.869 E(VDW )=19.285 E(CDIH)=33.675 E(NOE )=24.858 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1722.344 E(kin)=796.172 temperature=992.942 | | Etotal =926.172 grad(E)=100.089 E(BOND)=288.650 E(ANGL)=445.921 | | E(IMPR)=122.932 E(VDW )=17.790 E(CDIH)=30.283 E(NOE )=20.597 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1716.086 E(kin)=795.855 temperature=992.547 | | Etotal =920.231 grad(E)=96.096 E(BOND)=310.406 E(ANGL)=439.847 | | E(IMPR)=101.060 E(VDW )=17.825 E(CDIH)=33.281 E(NOE )=17.811 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1731.148 E(kin)=769.056 temperature=959.124 | | Etotal =962.093 grad(E)=98.939 E(BOND)=306.687 E(ANGL)=479.338 | | E(IMPR)=96.673 E(VDW )=19.296 E(CDIH)=35.581 E(NOE )=24.518 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1724.890 E(kin)=816.693 temperature=1018.534 | | Etotal =908.197 grad(E)=99.537 E(BOND)=322.971 E(ANGL)=431.546 | | E(IMPR)=94.486 E(VDW )=16.573 E(CDIH)=28.762 E(NOE )=13.860 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1719.616 E(kin)=834.253 temperature=1040.435 | | Etotal =885.363 grad(E)=98.996 E(BOND)=312.871 E(ANGL)=405.208 | | E(IMPR)=102.897 E(VDW )=15.899 E(CDIH)=27.213 E(NOE )=21.275 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1722.270 E(kin)=762.127 temperature=950.483 | | Etotal =960.142 grad(E)=102.870 E(BOND)=333.588 E(ANGL)=446.198 | | E(IMPR)=116.936 E(VDW )=15.414 E(CDIH)=26.421 E(NOE )=21.585 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1718.965 E(kin)=800.823 temperature=998.742 | | Etotal =918.141 grad(E)=99.367 E(BOND)=346.286 E(ANGL)=396.282 | | E(IMPR)=110.220 E(VDW )=15.113 E(CDIH)=28.349 E(NOE )=21.891 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1704.122 E(kin)=819.687 temperature=1022.268 | | Etotal =884.435 grad(E)=96.275 E(BOND)=315.840 E(ANGL)=394.072 | | E(IMPR)=110.157 E(VDW )=13.914 E(CDIH)=24.471 E(NOE )=25.981 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1729.565 E(kin)=848.840 temperature=1058.626 | | Etotal =880.726 grad(E)=98.403 E(BOND)=314.920 E(ANGL)=397.222 | | E(IMPR)=106.346 E(VDW )=14.701 E(CDIH)=23.814 E(NOE )=23.722 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1710.589 E(kin)=799.191 temperature=996.706 | | Etotal =911.398 grad(E)=97.289 E(BOND)=299.395 E(ANGL)=437.520 | | E(IMPR)=117.356 E(VDW )=14.954 E(CDIH)=23.994 E(NOE )=18.179 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1695.249 E(kin)=828.278 temperature=1032.982 | | Etotal =866.971 grad(E)=99.261 E(BOND)=287.112 E(ANGL)=415.875 | | E(IMPR)=105.952 E(VDW )=14.963 E(CDIH)=24.214 E(NOE )=18.854 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1710.930 E(kin)=781.058 temperature=974.092 | | Etotal =929.873 grad(E)=100.340 E(BOND)=329.345 E(ANGL)=409.178 | | E(IMPR)=123.447 E(VDW )=16.070 E(CDIH)=29.330 E(NOE )=22.504 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1737.021 E(kin)=790.707 temperature=986.126 | | Etotal =946.314 grad(E)=103.230 E(BOND)=307.389 E(ANGL)=446.582 | | E(IMPR)=117.900 E(VDW )=16.869 E(CDIH)=33.025 E(NOE )=24.549 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1717.105 E(kin)=831.669 temperature=1037.211 | | Etotal =885.436 grad(E)=97.179 E(BOND)=287.236 E(ANGL)=416.674 | | E(IMPR)=119.873 E(VDW )=16.897 E(CDIH)=27.231 E(NOE )=17.525 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1716.875 E(kin)=800.725 temperature=998.619 | | Etotal =916.151 grad(E)=95.628 E(BOND)=288.343 E(ANGL)=443.242 | | E(IMPR)=114.219 E(VDW )=16.869 E(CDIH)=31.321 E(NOE )=22.156 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1713.682 E(kin)=829.673 temperature=1034.722 | | Etotal =884.009 grad(E)=93.900 E(BOND)=294.476 E(ANGL)=400.773 | | E(IMPR)=120.988 E(VDW )=17.443 E(CDIH)=28.643 E(NOE )=21.688 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1706.974 E(kin)=767.950 temperature=957.745 | | Etotal =939.024 grad(E)=97.023 E(BOND)=360.834 E(ANGL)=419.145 | | E(IMPR)=99.869 E(VDW )=17.676 E(CDIH)=27.353 E(NOE )=14.147 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1724.620 E(kin)=802.478 temperature=1000.806 | | Etotal =922.143 grad(E)=101.201 E(BOND)=298.304 E(ANGL)=454.489 | | E(IMPR)=110.608 E(VDW )=17.727 E(CDIH)=24.969 E(NOE )=16.045 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1718.333 E(kin)=793.471 temperature=989.573 | | Etotal =924.862 grad(E)=100.111 E(BOND)=348.024 E(ANGL)=410.041 | | E(IMPR)=105.077 E(VDW )=16.415 E(CDIH)=24.525 E(NOE )=20.781 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1722.841 E(kin)=742.685 temperature=926.236 | | Etotal =980.156 grad(E)=101.872 E(BOND)=304.629 E(ANGL)=473.018 | | E(IMPR)=136.556 E(VDW )=15.683 E(CDIH)=31.941 E(NOE )=18.330 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1749.872 E(kin)=791.282 temperature=986.843 | | Etotal =958.590 grad(E)=104.442 E(BOND)=320.341 E(ANGL)=463.135 | | E(IMPR)=99.947 E(VDW )=17.969 E(CDIH)=36.130 E(NOE )=21.068 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1740.691 E(kin)=779.000 temperature=971.526 | | Etotal =961.691 grad(E)=103.455 E(BOND)=340.065 E(ANGL)=428.580 | | E(IMPR)=123.569 E(VDW )=18.509 E(CDIH)=32.469 E(NOE )=18.499 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1725.359 E(kin)=773.682 temperature=964.893 | | Etotal =951.677 grad(E)=102.594 E(BOND)=320.767 E(ANGL)=420.588 | | E(IMPR)=135.519 E(VDW )=20.311 E(CDIH)=30.077 E(NOE )=24.415 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1731.373 E(kin)=859.078 temperature=1071.394 | | Etotal =872.295 grad(E)=95.412 E(BOND)=302.544 E(ANGL)=377.845 | | E(IMPR)=124.003 E(VDW )=21.016 E(CDIH)=26.231 E(NOE )=20.657 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1750.927 E(kin)=781.905 temperature=975.149 | | Etotal =969.022 grad(E)=103.417 E(BOND)=336.308 E(ANGL)=427.556 | | E(IMPR)=136.031 E(VDW )=21.408 E(CDIH)=28.316 E(NOE )=19.402 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1732.691 E(kin)=834.446 temperature=1040.674 | | Etotal =898.245 grad(E)=97.378 E(BOND)=339.998 E(ANGL)=384.231 | | E(IMPR)=109.364 E(VDW )=23.419 E(CDIH)=29.952 E(NOE )=11.280 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1742.899 E(kin)=784.530 temperature=978.423 | | Etotal =958.369 grad(E)=98.966 E(BOND)=306.317 E(ANGL)=455.381 | | E(IMPR)=128.336 E(VDW )=22.710 E(CDIH)=28.649 E(NOE )=16.977 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1756.183 E(kin)=821.943 temperature=1025.082 | | Etotal =934.240 grad(E)=99.232 E(BOND)=299.537 E(ANGL)=443.252 | | E(IMPR)=119.023 E(VDW )=22.712 E(CDIH)=26.701 E(NOE )=23.014 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1726.040 E(kin)=805.271 temperature=1004.290 | | Etotal =920.769 grad(E)=97.002 E(BOND)=280.785 E(ANGL)=443.720 | | E(IMPR)=124.308 E(VDW )=21.665 E(CDIH)=29.095 E(NOE )=21.196 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1744.693 E(kin)=813.370 temperature=1014.390 | | Etotal =931.323 grad(E)=102.264 E(BOND)=320.150 E(ANGL)=424.521 | | E(IMPR)=122.983 E(VDW )=20.248 E(CDIH)=26.735 E(NOE )=16.687 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1728.005 E(kin)=805.432 temperature=1004.491 | | Etotal =922.573 grad(E)=99.613 E(BOND)=279.831 E(ANGL)=444.112 | | E(IMPR)=119.699 E(VDW )=18.279 E(CDIH)=33.391 E(NOE )=27.260 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1719.802 E(kin)=820.995 temperature=1023.899 | | Etotal =898.807 grad(E)=96.383 E(BOND)=311.236 E(ANGL)=412.116 | | E(IMPR)=110.800 E(VDW )=16.989 E(CDIH)=27.803 E(NOE )=19.863 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1698.052 E(kin)=843.636 temperature=1052.136 | | Etotal =854.416 grad(E)=96.209 E(BOND)=285.515 E(ANGL)=388.672 | | E(IMPR)=114.689 E(VDW )=16.922 E(CDIH)=30.141 E(NOE )=18.476 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1736.092 E(kin)=831.232 temperature=1036.666 | | Etotal =904.860 grad(E)=102.904 E(BOND)=246.205 E(ANGL)=466.290 | | E(IMPR)=130.118 E(VDW )=15.218 E(CDIH)=26.592 E(NOE )=20.437 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1729.652 E(kin)=800.501 temperature=998.341 | | Etotal =929.151 grad(E)=100.208 E(BOND)=349.644 E(ANGL)=394.707 | | E(IMPR)=117.298 E(VDW )=14.735 E(CDIH)=29.149 E(NOE )=23.616 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1733.556 E(kin)=793.294 temperature=989.352 | | Etotal =940.262 grad(E)=97.993 E(BOND)=324.827 E(ANGL)=439.935 | | E(IMPR)=116.373 E(VDW )=14.403 E(CDIH)=25.458 E(NOE )=19.266 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1736.234 E(kin)=757.188 temperature=944.323 | | Etotal =979.046 grad(E)=104.521 E(BOND)=331.889 E(ANGL)=428.286 | | E(IMPR)=154.188 E(VDW )=13.962 E(CDIH)=26.170 E(NOE )=24.550 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1705.680 E(kin)=847.601 temperature=1057.081 | | Etotal =858.079 grad(E)=94.832 E(BOND)=281.299 E(ANGL)=410.956 | | E(IMPR)=105.051 E(VDW )=15.435 E(CDIH)=30.446 E(NOE )=14.892 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1738.502 E(kin)=822.000 temperature=1025.153 | | Etotal =916.502 grad(E)=101.067 E(BOND)=299.958 E(ANGL)=417.800 | | E(IMPR)=124.289 E(VDW )=16.107 E(CDIH)=33.270 E(NOE )=25.078 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1739.550 E(kin)=763.434 temperature=952.113 | | Etotal =976.116 grad(E)=101.925 E(BOND)=351.182 E(ANGL)=420.456 | | E(IMPR)=126.980 E(VDW )=17.224 E(CDIH)=32.091 E(NOE )=28.182 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2881.679 E(kin)=822.873 temperature=1026.242 | | Etotal =2058.806 grad(E)=124.749 E(BOND)=317.012 E(ANGL)=417.699 | | E(IMPR)=109.647 E(VDW )=11.309 E(CDIH)=1181.987 E(NOE )=21.152 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1523.914 E(kin)=740.869 temperature=923.971 | | Etotal =783.045 grad(E)=79.229 E(BOND)=207.123 E(ANGL)=362.441 | | E(IMPR)=90.544 E(VDW )=17.677 E(CDIH)=52.038 E(NOE )=53.223 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972602 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1530.167 E(kin)=740.869 temperature=923.971 | | Etotal =789.298 grad(E)=79.232 E(BOND)=207.123 E(ANGL)=362.441 | | E(IMPR)=90.544 E(VDW )=23.930 E(CDIH)=52.038 E(NOE )=53.223 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1457.545 E(kin)=740.627 temperature=923.669 | | Etotal =716.918 grad(E)=77.911 E(BOND)=206.389 E(ANGL)=284.541 | | E(IMPR)=84.705 E(VDW )=23.337 E(CDIH)=25.369 E(NOE )=92.577 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02630 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1465.884 E(kin)=740.627 temperature=923.669 | | Etotal =725.257 grad(E)=77.913 E(BOND)=206.389 E(ANGL)=284.541 | | E(IMPR)=84.705 E(VDW )=31.677 E(CDIH)=25.369 E(NOE )=92.577 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1419.035 E(kin)=699.299 temperature=872.127 | | Etotal =719.737 grad(E)=76.260 E(BOND)=213.630 E(ANGL)=287.233 | | E(IMPR)=77.554 E(VDW )=16.019 E(CDIH)=10.277 E(NOE )=115.024 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02603 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1424.324 E(kin)=699.299 temperature=872.127 | | Etotal =725.025 grad(E)=76.261 E(BOND)=213.630 E(ANGL)=287.233 | | E(IMPR)=77.554 E(VDW )=21.307 E(CDIH)=10.277 E(NOE )=115.024 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1326.418 E(kin)=627.368 temperature=782.418 | | Etotal =699.050 grad(E)=74.756 E(BOND)=195.996 E(ANGL)=312.409 | | E(IMPR)=77.126 E(VDW )=17.108 E(CDIH)=26.989 E(NOE )=69.423 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978023 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1331.773 E(kin)=627.368 temperature=782.418 | | Etotal =704.405 grad(E)=74.763 E(BOND)=195.996 E(ANGL)=312.409 | | E(IMPR)=77.126 E(VDW )=22.463 E(CDIH)=26.989 E(NOE )=69.423 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1301.566 E(kin)=593.051 temperature=739.620 | | Etotal =708.516 grad(E)=78.096 E(BOND)=181.404 E(ANGL)=328.390 | | E(IMPR)=65.336 E(VDW )=40.891 E(CDIH)=44.266 E(NOE )=48.228 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986160 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1315.357 E(kin)=593.051 temperature=739.620 | | Etotal =722.306 grad(E)=78.104 E(BOND)=181.404 E(ANGL)=328.390 | | E(IMPR)=65.336 E(VDW )=54.681 E(CDIH)=44.266 E(NOE )=48.228 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1227.267 E(kin)=545.492 temperature=680.308 | | Etotal =681.775 grad(E)=76.474 E(BOND)=205.582 E(ANGL)=286.184 | | E(IMPR)=62.732 E(VDW )=35.176 E(CDIH)=32.867 E(NOE )=59.233 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971868 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1238.435 E(kin)=545.492 temperature=680.308 | | Etotal =692.943 grad(E)=76.474 E(BOND)=205.582 E(ANGL)=286.184 | | E(IMPR)=62.732 E(VDW )=46.344 E(CDIH)=32.867 E(NOE )=59.233 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1159.287 E(kin)=504.332 temperature=628.975 | | Etotal =654.955 grad(E)=75.686 E(BOND)=185.636 E(ANGL)=279.088 | | E(IMPR)=75.536 E(VDW )=29.595 E(CDIH)=16.754 E(NOE )=68.345 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967654 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1167.931 E(kin)=504.332 temperature=628.975 | | Etotal =663.599 grad(E)=75.696 E(BOND)=185.636 E(ANGL)=279.088 | | E(IMPR)=75.536 E(VDW )=38.239 E(CDIH)=16.754 E(NOE )=68.345 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1083.189 E(kin)=445.607 temperature=555.736 | | Etotal =637.582 grad(E)=72.326 E(BOND)=183.994 E(ANGL)=249.412 | | E(IMPR)=77.294 E(VDW )=46.939 E(CDIH)=29.583 E(NOE )=50.360 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.926227 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1097.472 E(kin)=445.607 temperature=555.736 | | Etotal =651.865 grad(E)=72.332 E(BOND)=183.994 E(ANGL)=249.412 | | E(IMPR)=77.294 E(VDW )=61.222 E(CDIH)=29.583 E(NOE )=50.360 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=984.006 E(kin)=447.021 temperature=557.500 | | Etotal =536.985 grad(E)=69.565 E(BOND)=141.356 E(ANGL)=230.508 | | E(IMPR)=68.470 E(VDW )=26.924 E(CDIH)=34.910 E(NOE )=34.818 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01364 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=990.101 E(kin)=447.021 temperature=557.500 | | Etotal =543.079 grad(E)=69.566 E(BOND)=141.356 E(ANGL)=230.508 | | E(IMPR)=68.470 E(VDW )=33.018 E(CDIH)=34.910 E(NOE )=34.818 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=923.555 E(kin)=394.948 temperature=492.557 | | Etotal =528.608 grad(E)=69.280 E(BOND)=132.178 E(ANGL)=227.369 | | E(IMPR)=65.639 E(VDW )=37.535 E(CDIH)=21.763 E(NOE )=44.122 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985114 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=932.849 E(kin)=394.948 temperature=492.557 | | Etotal =537.902 grad(E)=69.289 E(BOND)=132.178 E(ANGL)=227.369 | | E(IMPR)=65.639 E(VDW )=46.829 E(CDIH)=21.763 E(NOE )=44.122 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=839.999 E(kin)=360.007 temperature=448.981 | | Etotal =479.991 grad(E)=68.771 E(BOND)=146.524 E(ANGL)=182.586 | | E(IMPR)=41.944 E(VDW )=38.702 E(CDIH)=32.848 E(NOE )=37.387 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997736 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=848.893 E(kin)=360.007 temperature=448.981 | | Etotal =488.886 grad(E)=68.786 E(BOND)=146.524 E(ANGL)=182.586 | | E(IMPR)=41.944 E(VDW )=47.597 E(CDIH)=32.848 E(NOE )=37.387 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=765.364 E(kin)=324.069 temperature=404.160 | | Etotal =441.295 grad(E)=61.097 E(BOND)=110.388 E(ANGL)=193.603 | | E(IMPR)=48.164 E(VDW )=27.343 E(CDIH)=24.199 E(NOE )=37.598 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01040 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=770.042 E(kin)=324.069 temperature=404.160 | | Etotal =445.974 grad(E)=61.134 E(BOND)=110.388 E(ANGL)=193.603 | | E(IMPR)=48.164 E(VDW )=32.021 E(CDIH)=24.199 E(NOE )=37.598 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=673.696 E(kin)=286.388 temperature=357.167 | | Etotal =387.308 grad(E)=58.249 E(BOND)=98.517 E(ANGL)=140.352 | | E(IMPR)=44.988 E(VDW )=18.207 E(CDIH)=18.831 E(NOE )=66.414 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02048 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=675.600 E(kin)=286.388 temperature=357.167 | | Etotal =389.212 grad(E)=58.267 E(BOND)=98.517 E(ANGL)=140.352 | | E(IMPR)=44.988 E(VDW )=20.111 E(CDIH)=18.831 E(NOE )=66.414 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=584.462 E(kin)=247.984 temperature=309.273 | | Etotal =336.477 grad(E)=54.193 E(BOND)=80.892 E(ANGL)=135.914 | | E(IMPR)=28.497 E(VDW )=16.792 E(CDIH)=10.887 E(NOE )=63.496 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03091 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=586.371 E(kin)=247.984 temperature=309.273 | | Etotal =338.387 grad(E)=54.227 E(BOND)=80.892 E(ANGL)=135.914 | | E(IMPR)=28.497 E(VDW )=18.702 E(CDIH)=10.887 E(NOE )=63.496 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=521.019 E(kin)=199.837 temperature=249.226 | | Etotal =321.181 grad(E)=50.245 E(BOND)=82.819 E(ANGL)=125.704 | | E(IMPR)=25.859 E(VDW )=20.341 E(CDIH)=15.257 E(NOE )=51.201 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996905 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=522.789 E(kin)=199.837 temperature=249.226 | | Etotal =322.952 grad(E)=50.228 E(BOND)=82.819 E(ANGL)=125.704 | | E(IMPR)=25.859 E(VDW )=22.111 E(CDIH)=15.257 E(NOE )=51.201 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=429.147 E(kin)=150.564 temperature=187.775 | | Etotal =278.583 grad(E)=46.571 E(BOND)=66.010 E(ANGL)=105.725 | | E(IMPR)=20.121 E(VDW )=12.933 E(CDIH)=9.743 E(NOE )=64.052 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.938873 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=428.495 E(kin)=150.564 temperature=187.775 | | Etotal =277.931 grad(E)=46.588 E(BOND)=66.010 E(ANGL)=105.725 | | E(IMPR)=20.121 E(VDW )=12.281 E(CDIH)=9.743 E(NOE )=64.052 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=339.145 E(kin)=122.952 temperature=153.339 | | Etotal =216.193 grad(E)=38.020 E(BOND)=43.626 E(ANGL)=73.374 | | E(IMPR)=19.493 E(VDW )=11.275 E(CDIH)=13.815 E(NOE )=54.609 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02226 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=338.485 E(kin)=122.952 temperature=153.339 | | Etotal =215.532 grad(E)=38.047 E(BOND)=43.626 E(ANGL)=73.374 | | E(IMPR)=19.493 E(VDW )=10.615 E(CDIH)=13.815 E(NOE )=54.609 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=256.187 E(kin)=85.870 temperature=107.092 | | Etotal =170.316 grad(E)=30.552 E(BOND)=32.683 E(ANGL)=56.585 | | E(IMPR)=9.648 E(VDW )=5.346 E(CDIH)=10.879 E(NOE )=55.175 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07092 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =126.354 grad(E)=2.890 E(BOND)=6.123 E(ANGL)=21.431 | | E(IMPR)=3.433 E(VDW )=27.715 E(CDIH)=11.913 E(NOE )=55.740 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =121.916 grad(E)=2.869 E(BOND)=5.432 E(ANGL)=21.606 | | E(IMPR)=3.004 E(VDW )=23.213 E(CDIH)=11.066 E(NOE )=57.595 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =119.823 grad(E)=1.324 E(BOND)=4.710 E(ANGL)=21.270 | | E(IMPR)=2.993 E(VDW )=21.792 E(CDIH)=11.024 E(NOE )=58.033 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =118.471 grad(E)=0.901 E(BOND)=4.349 E(ANGL)=20.133 | | E(IMPR)=2.848 E(VDW )=21.268 E(CDIH)=11.563 E(NOE )=58.310 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =117.656 grad(E)=1.111 E(BOND)=4.098 E(ANGL)=19.181 | | E(IMPR)=2.789 E(VDW )=20.913 E(CDIH)=11.976 E(NOE )=58.700 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =116.450 grad(E)=0.976 E(BOND)=4.077 E(ANGL)=18.911 | | E(IMPR)=2.861 E(VDW )=20.022 E(CDIH)=11.797 E(NOE )=58.782 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =115.437 grad(E)=1.113 E(BOND)=4.149 E(ANGL)=19.486 | | E(IMPR)=3.004 E(VDW )=19.086 E(CDIH)=11.557 E(NOE )=58.153 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =114.638 grad(E)=0.648 E(BOND)=3.929 E(ANGL)=20.172 | | E(IMPR)=2.932 E(VDW )=17.881 E(CDIH)=11.617 E(NOE )=58.107 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =113.984 grad(E)=0.890 E(BOND)=3.881 E(ANGL)=20.368 | | E(IMPR)=3.032 E(VDW )=17.645 E(CDIH)=11.997 E(NOE )=57.062 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =113.429 grad(E)=0.666 E(BOND)=3.756 E(ANGL)=20.128 | | E(IMPR)=3.129 E(VDW )=17.757 E(CDIH)=12.344 E(NOE )=56.313 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =112.909 grad(E)=0.757 E(BOND)=3.890 E(ANGL)=19.904 | | E(IMPR)=3.187 E(VDW )=17.745 E(CDIH)=12.325 E(NOE )=55.858 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =112.248 grad(E)=0.868 E(BOND)=4.149 E(ANGL)=19.676 | | E(IMPR)=3.187 E(VDW )=17.620 E(CDIH)=11.932 E(NOE )=55.684 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =111.714 grad(E)=0.834 E(BOND)=3.881 E(ANGL)=19.589 | | E(IMPR)=3.078 E(VDW )=17.579 E(CDIH)=12.227 E(NOE )=55.361 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =111.284 grad(E)=0.539 E(BOND)=3.728 E(ANGL)=19.878 | | E(IMPR)=3.007 E(VDW )=17.135 E(CDIH)=12.252 E(NOE )=55.284 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =110.973 grad(E)=0.618 E(BOND)=3.629 E(ANGL)=19.907 | | E(IMPR)=2.912 E(VDW )=16.777 E(CDIH)=12.242 E(NOE )=55.505 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =110.676 grad(E)=0.754 E(BOND)=3.754 E(ANGL)=19.759 | | E(IMPR)=2.927 E(VDW )=16.762 E(CDIH)=12.177 E(NOE )=55.297 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =110.452 grad(E)=0.459 E(BOND)=3.772 E(ANGL)=19.404 | | E(IMPR)=2.978 E(VDW )=16.709 E(CDIH)=12.198 E(NOE )=55.392 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =110.319 grad(E)=0.343 E(BOND)=3.694 E(ANGL)=19.356 | | E(IMPR)=2.920 E(VDW )=16.661 E(CDIH)=12.205 E(NOE )=55.482 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =110.226 grad(E)=0.335 E(BOND)=3.674 E(ANGL)=19.410 | | E(IMPR)=2.931 E(VDW )=16.579 E(CDIH)=12.252 E(NOE )=55.379 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =110.146 grad(E)=0.265 E(BOND)=3.713 E(ANGL)=19.516 | | E(IMPR)=2.898 E(VDW )=16.492 E(CDIH)=12.251 E(NOE )=55.276 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =110.087 grad(E)=0.239 E(BOND)=3.699 E(ANGL)=19.461 | | E(IMPR)=2.926 E(VDW )=16.480 E(CDIH)=12.278 E(NOE )=55.244 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.016 grad(E)=0.304 E(BOND)=3.782 E(ANGL)=19.433 | | E(IMPR)=2.943 E(VDW )=16.453 E(CDIH)=12.330 E(NOE )=55.075 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =109.937 grad(E)=0.335 E(BOND)=3.860 E(ANGL)=19.349 | | E(IMPR)=2.930 E(VDW )=16.494 E(CDIH)=12.371 E(NOE )=54.933 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =109.851 grad(E)=0.266 E(BOND)=3.865 E(ANGL)=19.455 | | E(IMPR)=2.928 E(VDW )=16.435 E(CDIH)=12.399 E(NOE )=54.768 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =109.769 grad(E)=0.302 E(BOND)=3.746 E(ANGL)=19.482 | | E(IMPR)=2.923 E(VDW )=16.410 E(CDIH)=12.486 E(NOE )=54.722 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =109.694 grad(E)=0.246 E(BOND)=3.665 E(ANGL)=19.389 | | E(IMPR)=2.890 E(VDW )=16.488 E(CDIH)=12.407 E(NOE )=54.855 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0001 ----------------------- | Etotal =109.650 grad(E)=0.175 E(BOND)=3.634 E(ANGL)=19.266 | | E(IMPR)=2.874 E(VDW )=16.483 E(CDIH)=12.358 E(NOE )=55.035 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =109.616 grad(E)=0.196 E(BOND)=3.613 E(ANGL)=19.199 | | E(IMPR)=2.880 E(VDW )=16.549 E(CDIH)=12.354 E(NOE )=55.022 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =109.578 grad(E)=0.208 E(BOND)=3.694 E(ANGL)=19.238 | | E(IMPR)=2.904 E(VDW )=16.578 E(CDIH)=12.443 E(NOE )=54.722 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.555 grad(E)=0.113 E(BOND)=3.692 E(ANGL)=19.293 | | E(IMPR)=2.916 E(VDW )=16.491 E(CDIH)=12.487 E(NOE )=54.676 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =109.535 grad(E)=0.166 E(BOND)=3.701 E(ANGL)=19.409 | | E(IMPR)=2.921 E(VDW )=16.477 E(CDIH)=12.427 E(NOE )=54.600 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.496 grad(E)=0.210 E(BOND)=3.724 E(ANGL)=19.548 | | E(IMPR)=2.914 E(VDW )=16.453 E(CDIH)=12.415 E(NOE )=54.443 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =109.431 grad(E)=0.279 E(BOND)=3.728 E(ANGL)=19.610 | | E(IMPR)=2.903 E(VDW )=16.498 E(CDIH)=12.427 E(NOE )=54.266 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =109.353 grad(E)=0.224 E(BOND)=3.735 E(ANGL)=19.488 | | E(IMPR)=2.947 E(VDW )=16.613 E(CDIH)=12.433 E(NOE )=54.137 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0001 ----------------------- | Etotal =109.279 grad(E)=0.271 E(BOND)=3.744 E(ANGL)=19.457 | | E(IMPR)=2.950 E(VDW )=16.664 E(CDIH)=12.449 E(NOE )=54.016 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.210 grad(E)=0.303 E(BOND)=3.728 E(ANGL)=19.432 | | E(IMPR)=2.961 E(VDW )=16.483 E(CDIH)=12.527 E(NOE )=54.080 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =109.155 grad(E)=0.265 E(BOND)=3.684 E(ANGL)=19.375 | | E(IMPR)=2.948 E(VDW )=16.464 E(CDIH)=12.566 E(NOE )=54.119 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.093 grad(E)=0.212 E(BOND)=3.632 E(ANGL)=19.504 | | E(IMPR)=2.954 E(VDW )=16.376 E(CDIH)=12.611 E(NOE )=54.015 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =109.049 grad(E)=0.205 E(BOND)=3.620 E(ANGL)=19.554 | | E(IMPR)=2.982 E(VDW )=16.395 E(CDIH)=12.618 E(NOE )=53.880 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.004 grad(E)=0.282 E(BOND)=3.627 E(ANGL)=19.534 | | E(IMPR)=3.010 E(VDW )=16.330 E(CDIH)=12.554 E(NOE )=53.950 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.041 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.041 E(NOE)= 39.543 NOEPRI: RMS diff. = 0.080, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.080, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.804330E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.307 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.758 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.970 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.792 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.930 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.93014 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.365169E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.509 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.508502 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.372 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.371753 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_34.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_34.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 35.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.137651942E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.20938 -0.10865 0.04743 ang. mom. [amu A/ps] : -21484.20775 -24390.51597 35106.98013 kin. ener. [Kcal/mol] : 1.86110 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1541.429 E(kin)=761.901 temperature=950.201 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1916.830 E(kin)=829.573 temperature=1034.597 | | Etotal =1087.257 grad(E)=60.983 E(BOND)=211.038 E(ANGL)=336.741 | | E(IMPR)=93.972 E(VDW )=10.012 E(CDIH)=142.370 E(NOE )=293.125 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1794.527 E(kin)=807.865 temperature=1007.525 | | Etotal =986.662 grad(E)=54.099 E(BOND)=204.795 E(ANGL)=377.258 | | E(IMPR)=98.049 E(VDW )=13.956 E(CDIH)=94.857 E(NOE )=197.747 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1777.176 E(kin)=810.061 temperature=1010.263 | | Etotal =967.115 grad(E)=57.848 E(BOND)=206.505 E(ANGL)=370.494 | | E(IMPR)=95.405 E(VDW )=14.756 E(CDIH)=83.384 E(NOE )=196.571 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1694.700 E(kin)=782.986 temperature=976.497 | | Etotal =911.714 grad(E)=58.657 E(BOND)=189.977 E(ANGL)=353.403 | | E(IMPR)=92.832 E(VDW )=15.150 E(CDIH)=89.444 E(NOE )=170.908 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1703.744 E(kin)=773.004 temperature=964.048 | | Etotal =930.739 grad(E)=56.505 E(BOND)=196.218 E(ANGL)=372.447 | | E(IMPR)=87.088 E(VDW )=17.750 E(CDIH)=85.553 E(NOE )=171.684 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1646.272 E(kin)=792.974 temperature=988.954 | | Etotal =853.298 grad(E)=54.785 E(BOND)=195.532 E(ANGL)=333.544 | | E(IMPR)=88.595 E(VDW )=18.086 E(CDIH)=78.790 E(NOE )=138.750 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1678.442 E(kin)=790.881 temperature=986.343 | | Etotal =887.561 grad(E)=55.437 E(BOND)=195.258 E(ANGL)=380.277 | | E(IMPR)=80.700 E(VDW )=18.099 E(CDIH)=81.516 E(NOE )=131.710 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1691.799 E(kin)=780.468 temperature=973.357 | | Etotal =911.330 grad(E)=54.032 E(BOND)=201.488 E(ANGL)=373.226 | | E(IMPR)=84.230 E(VDW )=16.058 E(CDIH)=77.031 E(NOE )=159.297 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1710.634 E(kin)=815.891 temperature=1017.534 | | Etotal =894.743 grad(E)=56.988 E(BOND)=204.063 E(ANGL)=368.837 | | E(IMPR)=72.911 E(VDW )=15.007 E(CDIH)=69.418 E(NOE )=164.509 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1679.230 E(kin)=761.749 temperature=950.011 | | Etotal =917.481 grad(E)=57.362 E(BOND)=202.554 E(ANGL)=410.522 | | E(IMPR)=78.793 E(VDW )=14.496 E(CDIH)=87.157 E(NOE )=123.960 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1667.537 E(kin)=795.167 temperature=991.688 | | Etotal =872.370 grad(E)=56.849 E(BOND)=206.209 E(ANGL)=358.991 | | E(IMPR)=90.043 E(VDW )=16.121 E(CDIH)=67.737 E(NOE )=133.269 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1648.037 E(kin)=818.864 temperature=1021.242 | | Etotal =829.173 grad(E)=56.375 E(BOND)=184.883 E(ANGL)=344.792 | | E(IMPR)=78.356 E(VDW )=18.255 E(CDIH)=65.453 E(NOE )=137.433 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1567.712 E(kin)=779.513 temperature=972.165 | | Etotal =788.199 grad(E)=54.463 E(BOND)=181.995 E(ANGL)=365.039 | | E(IMPR)=85.382 E(VDW )=16.973 E(CDIH)=85.504 E(NOE )=53.305 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1578.617 E(kin)=802.804 temperature=1001.212 | | Etotal =775.813 grad(E)=55.135 E(BOND)=167.647 E(ANGL)=373.517 | | E(IMPR)=83.694 E(VDW )=15.100 E(CDIH)=77.183 E(NOE )=58.672 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1521.349 E(kin)=812.182 temperature=1012.908 | | Etotal =709.167 grad(E)=52.798 E(BOND)=155.688 E(ANGL)=365.798 | | E(IMPR)=81.159 E(VDW )=18.247 E(CDIH)=49.938 E(NOE )=38.338 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1536.427 E(kin)=791.186 temperature=986.723 | | Etotal =745.242 grad(E)=55.165 E(BOND)=182.106 E(ANGL)=380.407 | | E(IMPR)=89.700 E(VDW )=20.542 E(CDIH)=48.834 E(NOE )=23.652 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1546.680 E(kin)=809.661 temperature=1009.765 | | Etotal =737.019 grad(E)=57.068 E(BOND)=215.818 E(ANGL)=356.218 | | E(IMPR)=69.164 E(VDW )=21.016 E(CDIH)=58.812 E(NOE )=15.991 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1542.563 E(kin)=795.468 temperature=992.064 | | Etotal =747.095 grad(E)=57.089 E(BOND)=190.514 E(ANGL)=356.067 | | E(IMPR)=97.160 E(VDW )=22.959 E(CDIH)=54.817 E(NOE )=25.579 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1530.555 E(kin)=786.864 temperature=981.333 | | Etotal =743.692 grad(E)=51.444 E(BOND)=179.464 E(ANGL)=358.203 | | E(IMPR)=83.049 E(VDW )=24.342 E(CDIH)=67.380 E(NOE )=31.255 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1574.907 E(kin)=804.047 temperature=1002.764 | | Etotal =770.859 grad(E)=56.411 E(BOND)=205.992 E(ANGL)=323.553 | | E(IMPR)=116.554 E(VDW )=26.354 E(CDIH)=65.426 E(NOE )=32.980 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1537.663 E(kin)=789.065 temperature=984.078 | | Etotal =748.598 grad(E)=53.159 E(BOND)=199.694 E(ANGL)=325.753 | | E(IMPR)=86.710 E(VDW )=23.049 E(CDIH)=58.374 E(NOE )=55.018 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1593.445 E(kin)=815.190 temperature=1016.660 | | Etotal =778.256 grad(E)=56.508 E(BOND)=206.791 E(ANGL)=348.126 | | E(IMPR)=82.184 E(VDW )=22.909 E(CDIH)=65.048 E(NOE )=53.198 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1561.420 E(kin)=790.732 temperature=986.157 | | Etotal =770.688 grad(E)=57.775 E(BOND)=210.878 E(ANGL)=356.715 | | E(IMPR)=92.592 E(VDW )=24.570 E(CDIH)=60.755 E(NOE )=25.178 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1540.770 E(kin)=820.244 temperature=1022.963 | | Etotal =720.526 grad(E)=56.054 E(BOND)=191.631 E(ANGL)=351.926 | | E(IMPR)=84.255 E(VDW )=21.286 E(CDIH)=44.796 E(NOE )=26.633 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1527.941 E(kin)=798.207 temperature=995.479 | | Etotal =729.734 grad(E)=53.673 E(BOND)=208.256 E(ANGL)=356.040 | | E(IMPR)=76.411 E(VDW )=19.086 E(CDIH)=48.133 E(NOE )=21.809 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1507.555 E(kin)=798.302 temperature=995.598 | | Etotal =709.253 grad(E)=56.289 E(BOND)=177.477 E(ANGL)=365.376 | | E(IMPR)=79.927 E(VDW )=19.690 E(CDIH)=51.898 E(NOE )=14.884 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1500.573 E(kin)=776.806 temperature=968.789 | | Etotal =723.767 grad(E)=54.465 E(BOND)=211.871 E(ANGL)=335.355 | | E(IMPR)=75.630 E(VDW )=18.705 E(CDIH)=55.574 E(NOE )=26.631 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1510.464 E(kin)=807.186 temperature=1006.677 | | Etotal =703.278 grad(E)=57.630 E(BOND)=221.491 E(ANGL)=319.929 | | E(IMPR)=67.067 E(VDW )=16.502 E(CDIH)=40.784 E(NOE )=37.505 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1559.598 E(kin)=797.909 temperature=995.108 | | Etotal =761.689 grad(E)=56.915 E(BOND)=189.096 E(ANGL)=369.315 | | E(IMPR)=83.215 E(VDW )=19.637 E(CDIH)=48.586 E(NOE )=51.840 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1595.745 E(kin)=812.380 temperature=1013.155 | | Etotal =783.365 grad(E)=56.219 E(BOND)=198.230 E(ANGL)=373.738 | | E(IMPR)=69.563 E(VDW )=26.520 E(CDIH)=42.600 E(NOE )=72.713 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1576.298 E(kin)=804.308 temperature=1003.089 | | Etotal =771.990 grad(E)=55.110 E(BOND)=203.193 E(ANGL)=351.047 | | E(IMPR)=104.511 E(VDW )=29.956 E(CDIH)=32.961 E(NOE )=50.323 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1625.370 E(kin)=771.507 temperature=962.181 | | Etotal =853.862 grad(E)=60.683 E(BOND)=240.797 E(ANGL)=391.152 | | E(IMPR)=104.379 E(VDW )=30.583 E(CDIH)=35.666 E(NOE )=51.286 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1605.092 E(kin)=827.242 temperature=1031.691 | | Etotal =777.849 grad(E)=57.831 E(BOND)=188.890 E(ANGL)=355.290 | | E(IMPR)=99.563 E(VDW )=34.181 E(CDIH)=59.347 E(NOE )=40.578 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1633.347 E(kin)=806.986 temperature=1006.429 | | Etotal =826.361 grad(E)=59.970 E(BOND)=236.273 E(ANGL)=399.471 | | E(IMPR)=97.039 E(VDW )=35.269 E(CDIH)=36.405 E(NOE )=21.904 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1583.760 E(kin)=838.948 temperature=1046.290 | | Etotal =744.811 grad(E)=56.732 E(BOND)=187.714 E(ANGL)=381.215 | | E(IMPR)=86.244 E(VDW )=36.281 E(CDIH)=30.137 E(NOE )=23.221 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1594.038 E(kin)=790.553 temperature=985.933 | | Etotal =803.485 grad(E)=62.099 E(BOND)=250.323 E(ANGL)=357.011 | | E(IMPR)=70.920 E(VDW )=37.788 E(CDIH)=55.794 E(NOE )=31.649 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1615.394 E(kin)=804.304 temperature=1003.084 | | Etotal =811.090 grad(E)=58.528 E(BOND)=219.139 E(ANGL)=338.618 | | E(IMPR)=107.321 E(VDW )=36.845 E(CDIH)=54.157 E(NOE )=55.011 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1597.154 E(kin)=814.888 temperature=1016.283 | | Etotal =782.266 grad(E)=59.640 E(BOND)=233.496 E(ANGL)=334.078 | | E(IMPR)=91.978 E(VDW )=36.185 E(CDIH)=61.066 E(NOE )=25.463 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1565.251 E(kin)=795.301 temperature=991.855 | | Etotal =769.951 grad(E)=58.589 E(BOND)=231.772 E(ANGL)=308.028 | | E(IMPR)=93.334 E(VDW )=36.849 E(CDIH)=77.842 E(NOE )=22.126 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1588.824 E(kin)=761.758 temperature=950.023 | | Etotal =827.066 grad(E)=59.831 E(BOND)=229.599 E(ANGL)=367.626 | | E(IMPR)=77.182 E(VDW )=38.146 E(CDIH)=90.046 E(NOE )=24.467 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1605.277 E(kin)=798.112 temperature=995.362 | | Etotal =807.165 grad(E)=59.764 E(BOND)=217.218 E(ANGL)=370.900 | | E(IMPR)=75.003 E(VDW )=40.956 E(CDIH)=78.186 E(NOE )=24.902 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1584.164 E(kin)=817.548 temperature=1019.601 | | Etotal =766.616 grad(E)=58.158 E(BOND)=199.709 E(ANGL)=339.349 | | E(IMPR)=86.632 E(VDW )=44.818 E(CDIH)=67.682 E(NOE )=28.426 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1613.475 E(kin)=812.920 temperature=1013.829 | | Etotal =800.555 grad(E)=57.557 E(BOND)=210.287 E(ANGL)=381.380 | | E(IMPR)=87.366 E(VDW )=44.683 E(CDIH)=53.833 E(NOE )=23.005 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1631.392 E(kin)=779.829 temperature=972.559 | | Etotal =851.564 grad(E)=62.432 E(BOND)=244.099 E(ANGL)=362.997 | | E(IMPR)=111.706 E(VDW )=39.369 E(CDIH)=61.705 E(NOE )=31.688 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1644.720 E(kin)=829.194 temperature=1034.125 | | Etotal =815.526 grad(E)=57.683 E(BOND)=221.402 E(ANGL)=351.085 | | E(IMPR)=105.881 E(VDW )=37.845 E(CDIH)=53.740 E(NOE )=45.574 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1610.207 E(kin)=824.572 temperature=1028.361 | | Etotal =785.634 grad(E)=60.424 E(BOND)=230.791 E(ANGL)=334.910 | | E(IMPR)=112.789 E(VDW )=35.933 E(CDIH)=42.747 E(NOE )=28.465 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1588.817 E(kin)=809.670 temperature=1009.775 | | Etotal =779.147 grad(E)=57.523 E(BOND)=233.593 E(ANGL)=364.971 | | E(IMPR)=87.367 E(VDW )=32.030 E(CDIH)=40.449 E(NOE )=20.737 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1598.619 E(kin)=783.511 temperature=977.152 | | Etotal =815.108 grad(E)=60.353 E(BOND)=235.089 E(ANGL)=391.204 | | E(IMPR)=87.751 E(VDW )=29.850 E(CDIH)=49.270 E(NOE )=21.943 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1609.053 E(kin)=818.775 temperature=1021.130 | | Etotal =790.278 grad(E)=59.636 E(BOND)=233.978 E(ANGL)=368.282 | | E(IMPR)=94.676 E(VDW )=27.709 E(CDIH)=51.395 E(NOE )=14.238 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1555.495 E(kin)=794.049 temperature=990.294 | | Etotal =761.446 grad(E)=60.471 E(BOND)=254.413 E(ANGL)=328.543 | | E(IMPR)=80.875 E(VDW )=22.888 E(CDIH)=50.233 E(NOE )=24.494 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1576.734 E(kin)=807.471 temperature=1007.033 | | Etotal =769.263 grad(E)=60.568 E(BOND)=209.416 E(ANGL)=384.693 | | E(IMPR)=95.933 E(VDW )=19.539 E(CDIH)=51.510 E(NOE )=8.172 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1586.801 E(kin)=834.049 temperature=1040.179 | | Etotal =752.752 grad(E)=60.665 E(BOND)=215.695 E(ANGL)=358.261 | | E(IMPR)=90.666 E(VDW )=17.293 E(CDIH)=40.879 E(NOE )=29.958 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1564.146 E(kin)=804.343 temperature=1003.132 | | Etotal =759.804 grad(E)=60.550 E(BOND)=225.563 E(ANGL)=372.501 | | E(IMPR)=68.434 E(VDW )=15.628 E(CDIH)=38.390 E(NOE )=39.288 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1535.574 E(kin)=814.733 temperature=1016.090 | | Etotal =720.841 grad(E)=59.613 E(BOND)=233.328 E(ANGL)=350.663 | | E(IMPR)=70.205 E(VDW )=17.107 E(CDIH)=27.611 E(NOE )=21.927 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1568.109 E(kin)=790.970 temperature=986.455 | | Etotal =777.139 grad(E)=61.257 E(BOND)=223.345 E(ANGL)=394.372 | | E(IMPR)=83.480 E(VDW )=19.788 E(CDIH)=45.189 E(NOE )=10.965 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1547.651 E(kin)=766.583 temperature=956.040 | | Etotal =781.068 grad(E)=56.441 E(BOND)=206.239 E(ANGL)=381.886 | | E(IMPR)=104.795 E(VDW )=24.106 E(CDIH)=55.277 E(NOE )=8.765 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1584.295 E(kin)=771.465 temperature=962.128 | | Etotal =812.830 grad(E)=59.664 E(BOND)=223.410 E(ANGL)=364.846 | | E(IMPR)=102.020 E(VDW )=26.552 E(CDIH)=67.517 E(NOE )=28.484 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1643.021 E(kin)=811.499 temperature=1012.056 | | Etotal =831.523 grad(E)=61.197 E(BOND)=230.207 E(ANGL)=375.734 | | E(IMPR)=105.814 E(VDW )=25.488 E(CDIH)=64.579 E(NOE )=29.700 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1596.225 E(kin)=821.116 temperature=1024.051 | | Etotal =775.108 grad(E)=59.704 E(BOND)=245.624 E(ANGL)=353.861 | | E(IMPR)=87.444 E(VDW )=24.499 E(CDIH)=43.992 E(NOE )=19.687 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1612.017 E(kin)=790.348 temperature=985.678 | | Etotal =821.669 grad(E)=62.436 E(BOND)=257.017 E(ANGL)=370.882 | | E(IMPR)=95.796 E(VDW )=23.975 E(CDIH)=44.712 E(NOE )=29.288 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1556.174 E(kin)=794.527 temperature=990.890 | | Etotal =761.647 grad(E)=59.735 E(BOND)=232.503 E(ANGL)=333.559 | | E(IMPR)=85.063 E(VDW )=20.058 E(CDIH)=46.715 E(NOE )=43.748 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1601.487 E(kin)=799.082 temperature=996.571 | | Etotal =802.405 grad(E)=58.858 E(BOND)=201.929 E(ANGL)=407.729 | | E(IMPR)=72.510 E(VDW )=17.658 E(CDIH)=37.079 E(NOE )=65.500 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1591.379 E(kin)=832.211 temperature=1037.888 | | Etotal =759.168 grad(E)=61.811 E(BOND)=231.196 E(ANGL)=331.696 | | E(IMPR)=78.840 E(VDW )=16.208 E(CDIH)=42.601 E(NOE )=58.628 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1586.954 E(kin)=788.341 temperature=983.175 | | Etotal =798.614 grad(E)=62.997 E(BOND)=248.387 E(ANGL)=367.939 | | E(IMPR)=64.853 E(VDW )=18.296 E(CDIH)=52.921 E(NOE )=46.218 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1588.611 E(kin)=833.141 temperature=1039.047 | | Etotal =755.470 grad(E)=60.155 E(BOND)=234.331 E(ANGL)=317.133 | | E(IMPR)=91.197 E(VDW )=20.085 E(CDIH)=46.775 E(NOE )=45.950 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1603.931 E(kin)=760.176 temperature=948.050 | | Etotal =843.755 grad(E)=63.988 E(BOND)=257.745 E(ANGL)=379.982 | | E(IMPR)=95.902 E(VDW )=22.578 E(CDIH)=37.124 E(NOE )=50.423 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1651.291 E(kin)=781.685 temperature=974.874 | | Etotal =869.606 grad(E)=64.888 E(BOND)=240.075 E(ANGL)=410.586 | | E(IMPR)=79.468 E(VDW )=24.195 E(CDIH)=40.074 E(NOE )=75.209 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1607.306 E(kin)=797.660 temperature=994.797 | | Etotal =809.647 grad(E)=63.153 E(BOND)=239.368 E(ANGL)=369.744 | | E(IMPR)=89.730 E(VDW )=27.218 E(CDIH)=33.698 E(NOE )=49.889 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1596.340 E(kin)=766.945 temperature=956.491 | | Etotal =829.395 grad(E)=63.652 E(BOND)=264.127 E(ANGL)=367.861 | | E(IMPR)=74.439 E(VDW )=28.245 E(CDIH)=28.094 E(NOE )=66.629 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1609.842 E(kin)=796.875 temperature=993.818 | | Etotal =812.967 grad(E)=64.327 E(BOND)=278.325 E(ANGL)=339.426 | | E(IMPR)=72.794 E(VDW )=28.673 E(CDIH)=36.300 E(NOE )=57.448 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1618.161 E(kin)=809.075 temperature=1009.034 | | Etotal =809.086 grad(E)=60.211 E(BOND)=216.280 E(ANGL)=385.791 | | E(IMPR)=82.439 E(VDW )=26.873 E(CDIH)=40.242 E(NOE )=57.462 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1660.543 E(kin)=836.223 temperature=1042.891 | | Etotal =824.320 grad(E)=63.134 E(BOND)=236.076 E(ANGL)=355.200 | | E(IMPR)=99.513 E(VDW )=26.989 E(CDIH)=41.174 E(NOE )=65.369 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1673.958 E(kin)=824.740 temperature=1028.570 | | Etotal =849.219 grad(E)=62.100 E(BOND)=240.379 E(ANGL)=380.843 | | E(IMPR)=89.537 E(VDW )=28.416 E(CDIH)=48.262 E(NOE )=61.783 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1621.392 E(kin)=819.738 temperature=1022.332 | | Etotal =801.655 grad(E)=58.805 E(BOND)=234.956 E(ANGL)=362.351 | | E(IMPR)=85.762 E(VDW )=29.726 E(CDIH)=34.767 E(NOE )=54.093 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1652.372 E(kin)=794.210 temperature=990.494 | | Etotal =858.163 grad(E)=63.759 E(BOND)=291.502 E(ANGL)=358.307 | | E(IMPR)=87.702 E(VDW )=31.533 E(CDIH)=35.372 E(NOE )=53.745 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1694.992 E(kin)=797.542 temperature=994.651 | | Etotal =897.450 grad(E)=64.546 E(BOND)=262.761 E(ANGL)=407.661 | | E(IMPR)=88.329 E(VDW )=31.177 E(CDIH)=37.276 E(NOE )=70.246 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1701.702 E(kin)=775.945 temperature=967.716 | | Etotal =925.757 grad(E)=64.556 E(BOND)=276.506 E(ANGL)=410.321 | | E(IMPR)=80.807 E(VDW )=29.479 E(CDIH)=49.478 E(NOE )=79.166 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1683.717 E(kin)=790.158 temperature=985.442 | | Etotal =893.559 grad(E)=63.300 E(BOND)=254.891 E(ANGL)=411.900 | | E(IMPR)=88.114 E(VDW )=28.063 E(CDIH)=41.207 E(NOE )=69.384 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1670.672 E(kin)=799.937 temperature=997.637 | | Etotal =870.735 grad(E)=63.405 E(BOND)=251.735 E(ANGL)=401.531 | | E(IMPR)=79.153 E(VDW )=26.790 E(CDIH)=43.423 E(NOE )=68.104 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1661.130 E(kin)=832.701 temperature=1038.498 | | Etotal =828.429 grad(E)=60.988 E(BOND)=234.090 E(ANGL)=360.780 | | E(IMPR)=84.772 E(VDW )=23.049 E(CDIH)=51.566 E(NOE )=74.172 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1661.523 E(kin)=790.342 temperature=985.670 | | Etotal =871.181 grad(E)=66.140 E(BOND)=268.779 E(ANGL)=412.524 | | E(IMPR)=64.483 E(VDW )=22.550 E(CDIH)=43.212 E(NOE )=59.634 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1608.050 E(kin)=832.931 temperature=1038.786 | | Etotal =775.119 grad(E)=58.352 E(BOND)=228.852 E(ANGL)=350.977 | | E(IMPR)=70.627 E(VDW )=22.628 E(CDIH)=43.529 E(NOE )=58.506 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1640.038 E(kin)=821.062 temperature=1023.983 | | Etotal =818.976 grad(E)=62.121 E(BOND)=242.618 E(ANGL)=373.092 | | E(IMPR)=82.627 E(VDW )=24.837 E(CDIH)=37.204 E(NOE )=58.598 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1643.390 E(kin)=761.409 temperature=949.587 | | Etotal =881.981 grad(E)=61.908 E(BOND)=233.719 E(ANGL)=419.619 | | E(IMPR)=97.473 E(VDW )=27.639 E(CDIH)=39.109 E(NOE )=64.423 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1647.158 E(kin)=842.104 temperature=1050.225 | | Etotal =805.054 grad(E)=60.259 E(BOND)=221.665 E(ANGL)=369.045 | | E(IMPR)=82.378 E(VDW )=27.154 E(CDIH)=41.016 E(NOE )=63.796 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1656.668 E(kin)=823.284 temperature=1026.755 | | Etotal =833.384 grad(E)=61.939 E(BOND)=229.055 E(ANGL)=363.008 | | E(IMPR)=118.198 E(VDW )=26.188 E(CDIH)=32.412 E(NOE )=64.523 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1619.855 E(kin)=819.073 temperature=1021.503 | | Etotal =800.782 grad(E)=60.820 E(BOND)=252.627 E(ANGL)=334.231 | | E(IMPR)=75.244 E(VDW )=29.336 E(CDIH)=44.753 E(NOE )=64.592 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1671.536 E(kin)=808.453 temperature=1008.257 | | Etotal =863.083 grad(E)=62.869 E(BOND)=232.094 E(ANGL)=398.884 | | E(IMPR)=75.852 E(VDW )=30.982 E(CDIH)=55.155 E(NOE )=70.116 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1675.178 E(kin)=771.964 temperature=962.751 | | Etotal =903.214 grad(E)=65.384 E(BOND)=261.729 E(ANGL)=407.010 | | E(IMPR)=95.868 E(VDW )=27.536 E(CDIH)=38.201 E(NOE )=72.871 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1658.846 E(kin)=800.550 temperature=998.402 | | Etotal =858.296 grad(E)=63.393 E(BOND)=244.404 E(ANGL)=392.713 | | E(IMPR)=64.394 E(VDW )=25.589 E(CDIH)=47.706 E(NOE )=83.490 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1655.021 E(kin)=831.723 temperature=1037.279 | | Etotal =823.298 grad(E)=63.291 E(BOND)=261.843 E(ANGL)=358.099 | | E(IMPR)=67.273 E(VDW )=22.902 E(CDIH)=40.249 E(NOE )=72.933 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1662.611 E(kin)=779.773 temperature=972.489 | | Etotal =882.838 grad(E)=66.178 E(BOND)=298.023 E(ANGL)=388.392 | | E(IMPR)=78.198 E(VDW )=20.441 E(CDIH)=30.240 E(NOE )=67.546 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1617.119 E(kin)=806.380 temperature=1005.672 | | Etotal =810.739 grad(E)=59.655 E(BOND)=253.831 E(ANGL)=360.977 | | E(IMPR)=71.859 E(VDW )=18.552 E(CDIH)=34.867 E(NOE )=70.653 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1644.575 E(kin)=835.629 temperature=1042.150 | | Etotal =808.946 grad(E)=59.962 E(BOND)=233.561 E(ANGL)=375.491 | | E(IMPR)=84.886 E(VDW )=21.523 E(CDIH)=42.643 E(NOE )=50.843 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1660.651 E(kin)=805.147 temperature=1004.135 | | Etotal =855.504 grad(E)=60.837 E(BOND)=263.741 E(ANGL)=380.633 | | E(IMPR)=73.968 E(VDW )=20.833 E(CDIH)=52.009 E(NOE )=64.319 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1663.794 E(kin)=812.934 temperature=1013.847 | | Etotal =850.860 grad(E)=63.120 E(BOND)=236.972 E(ANGL)=398.768 | | E(IMPR)=83.350 E(VDW )=18.882 E(CDIH)=54.922 E(NOE )=57.968 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1635.038 E(kin)=805.709 temperature=1004.835 | | Etotal =829.329 grad(E)=60.479 E(BOND)=228.548 E(ANGL)=384.599 | | E(IMPR)=89.747 E(VDW )=19.043 E(CDIH)=45.229 E(NOE )=62.163 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1613.942 E(kin)=826.016 temperature=1030.161 | | Etotal =787.926 grad(E)=59.844 E(BOND)=208.461 E(ANGL)=386.798 | | E(IMPR)=69.387 E(VDW )=19.311 E(CDIH)=36.574 E(NOE )=67.395 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1629.599 E(kin)=814.979 temperature=1016.396 | | Etotal =814.621 grad(E)=61.749 E(BOND)=249.414 E(ANGL)=336.225 | | E(IMPR)=90.266 E(VDW )=19.001 E(CDIH)=35.656 E(NOE )=84.060 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1624.033 E(kin)=797.892 temperature=995.087 | | Etotal =826.141 grad(E)=58.914 E(BOND)=220.932 E(ANGL)=363.068 | | E(IMPR)=92.093 E(VDW )=20.294 E(CDIH)=47.334 E(NOE )=82.419 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1635.475 E(kin)=782.132 temperature=975.432 | | Etotal =853.343 grad(E)=61.330 E(BOND)=250.541 E(ANGL)=395.288 | | E(IMPR)=83.899 E(VDW )=23.111 E(CDIH)=30.635 E(NOE )=69.870 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1669.144 E(kin)=841.811 temperature=1049.860 | | Etotal =827.333 grad(E)=60.184 E(BOND)=218.092 E(ANGL)=377.002 | | E(IMPR)=110.112 E(VDW )=25.023 E(CDIH)=40.903 E(NOE )=56.201 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1675.821 E(kin)=752.728 temperature=938.760 | | Etotal =923.094 grad(E)=64.011 E(BOND)=298.798 E(ANGL)=384.417 | | E(IMPR)=97.723 E(VDW )=27.599 E(CDIH)=56.931 E(NOE )=57.627 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1704.252 E(kin)=803.016 temperature=1001.477 | | Etotal =901.236 grad(E)=62.758 E(BOND)=248.784 E(ANGL)=425.965 | | E(IMPR)=87.351 E(VDW )=28.911 E(CDIH)=46.410 E(NOE )=63.816 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1699.810 E(kin)=818.613 temperature=1020.929 | | Etotal =881.197 grad(E)=61.859 E(BOND)=267.160 E(ANGL)=373.187 | | E(IMPR)=118.060 E(VDW )=30.510 E(CDIH)=33.855 E(NOE )=58.425 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1712.342 E(kin)=761.044 temperature=949.133 | | Etotal =951.297 grad(E)=64.679 E(BOND)=292.269 E(ANGL)=430.559 | | E(IMPR)=88.562 E(VDW )=28.726 E(CDIH)=38.292 E(NOE )=72.889 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1677.166 E(kin)=791.464 temperature=987.070 | | Etotal =885.702 grad(E)=61.216 E(BOND)=229.059 E(ANGL)=424.728 | | E(IMPR)=111.059 E(VDW )=28.584 E(CDIH)=31.568 E(NOE )=60.704 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1650.869 E(kin)=817.133 temperature=1019.084 | | Etotal =833.736 grad(E)=60.105 E(BOND)=243.910 E(ANGL)=392.353 | | E(IMPR)=82.023 E(VDW )=28.319 E(CDIH)=21.592 E(NOE )=65.539 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1655.882 E(kin)=785.380 temperature=979.483 | | Etotal =870.501 grad(E)=63.533 E(BOND)=224.709 E(ANGL)=445.851 | | E(IMPR)=68.194 E(VDW )=28.056 E(CDIH)=26.716 E(NOE )=76.977 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1691.440 E(kin)=837.288 temperature=1044.220 | | Etotal =854.151 grad(E)=62.510 E(BOND)=264.925 E(ANGL)=376.759 | | E(IMPR)=63.170 E(VDW )=25.246 E(CDIH)=43.685 E(NOE )=80.366 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1679.634 E(kin)=787.392 temperature=981.992 | | Etotal =892.241 grad(E)=62.851 E(BOND)=271.680 E(ANGL)=380.719 | | E(IMPR)=108.188 E(VDW )=24.922 E(CDIH)=33.108 E(NOE )=73.624 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1620.865 E(kin)=784.438 temperature=978.308 | | Etotal =836.426 grad(E)=64.192 E(BOND)=261.494 E(ANGL)=368.350 | | E(IMPR)=88.168 E(VDW )=23.579 E(CDIH)=32.680 E(NOE )=62.156 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1660.187 E(kin)=767.280 temperature=956.909 | | Etotal =892.908 grad(E)=64.268 E(BOND)=250.431 E(ANGL)=426.391 | | E(IMPR)=85.760 E(VDW )=22.943 E(CDIH)=33.595 E(NOE )=73.788 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1643.184 E(kin)=802.774 temperature=1001.176 | | Etotal =840.410 grad(E)=62.900 E(BOND)=286.374 E(ANGL)=351.925 | | E(IMPR)=88.058 E(VDW )=21.669 E(CDIH)=26.633 E(NOE )=65.750 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1628.334 E(kin)=763.030 temperature=951.609 | | Etotal =865.303 grad(E)=63.485 E(BOND)=254.987 E(ANGL)=402.274 | | E(IMPR)=92.163 E(VDW )=24.618 E(CDIH)=30.555 E(NOE )=60.705 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1644.159 E(kin)=806.086 temperature=1005.306 | | Etotal =838.073 grad(E)=63.144 E(BOND)=256.204 E(ANGL)=363.710 | | E(IMPR)=90.874 E(VDW )=24.656 E(CDIH)=41.939 E(NOE )=60.689 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1647.996 E(kin)=825.210 temperature=1029.157 | | Etotal =822.786 grad(E)=65.169 E(BOND)=262.221 E(ANGL)=349.836 | | E(IMPR)=82.432 E(VDW )=25.489 E(CDIH)=43.246 E(NOE )=59.561 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1670.059 E(kin)=822.015 temperature=1025.172 | | Etotal =848.043 grad(E)=62.010 E(BOND)=248.550 E(ANGL)=398.899 | | E(IMPR)=87.846 E(VDW )=26.336 E(CDIH)=34.401 E(NOE )=52.012 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1641.259 E(kin)=835.425 temperature=1041.896 | | Etotal =805.833 grad(E)=64.579 E(BOND)=250.143 E(ANGL)=365.687 | | E(IMPR)=69.842 E(VDW )=27.810 E(CDIH)=35.592 E(NOE )=56.760 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1655.783 E(kin)=810.878 temperature=1011.283 | | Etotal =844.904 grad(E)=61.826 E(BOND)=241.366 E(ANGL)=380.025 | | E(IMPR)=95.373 E(VDW )=29.669 E(CDIH)=36.098 E(NOE )=62.373 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1693.326 E(kin)=799.708 temperature=997.351 | | Etotal =893.619 grad(E)=63.582 E(BOND)=250.737 E(ANGL)=419.759 | | E(IMPR)=85.228 E(VDW )=31.308 E(CDIH)=35.166 E(NOE )=71.420 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1712.103 E(kin)=766.155 temperature=955.507 | | Etotal =945.947 grad(E)=66.686 E(BOND)=289.376 E(ANGL)=439.181 | | E(IMPR)=83.211 E(VDW )=32.884 E(CDIH)=42.889 E(NOE )=58.407 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1673.783 E(kin)=811.594 temperature=1012.175 | | Etotal =862.189 grad(E)=63.813 E(BOND)=258.155 E(ANGL)=371.122 | | E(IMPR)=100.097 E(VDW )=31.212 E(CDIH)=44.548 E(NOE )=57.055 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1658.277 E(kin)=859.705 temperature=1072.177 | | Etotal =798.572 grad(E)=62.311 E(BOND)=239.313 E(ANGL)=357.107 | | E(IMPR)=83.006 E(VDW )=29.213 E(CDIH)=33.429 E(NOE )=56.505 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1646.890 E(kin)=829.936 temperature=1035.050 | | Etotal =816.955 grad(E)=61.867 E(BOND)=262.134 E(ANGL)=362.770 | | E(IMPR)=64.754 E(VDW )=25.106 E(CDIH)=30.316 E(NOE )=71.874 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1640.433 E(kin)=851.528 temperature=1061.979 | | Etotal =788.905 grad(E)=61.472 E(BOND)=246.663 E(ANGL)=337.578 | | E(IMPR)=83.209 E(VDW )=24.235 E(CDIH)=36.131 E(NOE )=61.090 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1640.070 E(kin)=788.753 temperature=983.689 | | Etotal =851.317 grad(E)=67.227 E(BOND)=283.275 E(ANGL)=344.331 | | E(IMPR)=95.630 E(VDW )=23.140 E(CDIH)=31.629 E(NOE )=73.313 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1664.522 E(kin)=783.523 temperature=977.167 | | Etotal =880.998 grad(E)=66.315 E(BOND)=282.544 E(ANGL)=361.290 | | E(IMPR)=110.611 E(VDW )=23.670 E(CDIH)=38.726 E(NOE )=64.158 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1651.136 E(kin)=819.113 temperature=1021.552 | | Etotal =832.024 grad(E)=64.880 E(BOND)=272.925 E(ANGL)=334.457 | | E(IMPR)=86.697 E(VDW )=24.119 E(CDIH)=42.146 E(NOE )=71.680 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1665.315 E(kin)=787.658 temperature=982.323 | | Etotal =877.658 grad(E)=66.980 E(BOND)=269.854 E(ANGL)=394.109 | | E(IMPR)=93.060 E(VDW )=25.468 E(CDIH)=41.288 E(NOE )=53.877 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1656.692 E(kin)=796.235 temperature=993.020 | | Etotal =860.457 grad(E)=66.857 E(BOND)=262.741 E(ANGL)=380.519 | | E(IMPR)=93.662 E(VDW )=25.450 E(CDIH)=49.914 E(NOE )=48.172 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1659.012 E(kin)=779.520 temperature=972.174 | | Etotal =879.491 grad(E)=66.568 E(BOND)=266.253 E(ANGL)=421.228 | | E(IMPR)=78.487 E(VDW )=24.025 E(CDIH)=42.880 E(NOE )=46.619 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1638.001 E(kin)=787.805 temperature=982.506 | | Etotal =850.196 grad(E)=65.511 E(BOND)=276.621 E(ANGL)=377.897 | | E(IMPR)=77.794 E(VDW )=26.035 E(CDIH)=52.160 E(NOE )=39.689 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1620.712 E(kin)=788.061 temperature=982.826 | | Etotal =832.651 grad(E)=64.390 E(BOND)=260.961 E(ANGL)=389.724 | | E(IMPR)=77.404 E(VDW )=25.989 E(CDIH)=61.804 E(NOE )=16.769 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1650.942 E(kin)=793.662 temperature=989.811 | | Etotal =857.280 grad(E)=66.169 E(BOND)=294.726 E(ANGL)=361.668 | | E(IMPR)=94.666 E(VDW )=25.087 E(CDIH)=63.657 E(NOE )=17.475 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1625.754 E(kin)=832.129 temperature=1037.785 | | Etotal =793.626 grad(E)=62.466 E(BOND)=223.907 E(ANGL)=383.904 | | E(IMPR)=79.804 E(VDW )=24.838 E(CDIH)=61.304 E(NOE )=19.868 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1640.943 E(kin)=809.507 temperature=1009.572 | | Etotal =831.436 grad(E)=66.251 E(BOND)=239.140 E(ANGL)=401.781 | | E(IMPR)=90.690 E(VDW )=24.558 E(CDIH)=58.679 E(NOE )=16.589 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1632.531 E(kin)=783.123 temperature=976.667 | | Etotal =849.408 grad(E)=64.864 E(BOND)=228.624 E(ANGL)=403.866 | | E(IMPR)=112.995 E(VDW )=21.946 E(CDIH)=65.850 E(NOE )=16.128 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1635.104 E(kin)=801.961 temperature=1000.162 | | Etotal =833.143 grad(E)=63.273 E(BOND)=254.444 E(ANGL)=387.310 | | E(IMPR)=86.003 E(VDW )=22.079 E(CDIH)=60.675 E(NOE )=22.631 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1631.668 E(kin)=829.892 temperature=1034.996 | | Etotal =801.776 grad(E)=67.067 E(BOND)=253.830 E(ANGL)=345.941 | | E(IMPR)=89.686 E(VDW )=23.476 E(CDIH)=56.616 E(NOE )=32.226 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1627.214 E(kin)=840.337 temperature=1048.022 | | Etotal =786.877 grad(E)=62.891 E(BOND)=258.096 E(ANGL)=348.647 | | E(IMPR)=78.396 E(VDW )=23.143 E(CDIH)=54.307 E(NOE )=24.288 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1656.591 E(kin)=814.718 temperature=1016.071 | | Etotal =841.874 grad(E)=65.422 E(BOND)=270.881 E(ANGL)=363.055 | | E(IMPR)=96.918 E(VDW )=20.819 E(CDIH)=58.924 E(NOE )=31.277 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1649.204 E(kin)=755.680 temperature=942.442 | | Etotal =893.525 grad(E)=65.792 E(BOND)=277.592 E(ANGL)=420.726 | | E(IMPR)=74.938 E(VDW )=18.353 E(CDIH)=74.696 E(NOE )=27.219 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1663.888 E(kin)=806.661 temperature=1006.024 | | Etotal =857.226 grad(E)=67.994 E(BOND)=264.905 E(ANGL)=405.689 | | E(IMPR)=64.879 E(VDW )=18.127 E(CDIH)=80.742 E(NOE )=22.885 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1653.047 E(kin)=780.413 temperature=973.288 | | Etotal =872.634 grad(E)=65.458 E(BOND)=253.254 E(ANGL)=404.618 | | E(IMPR)=88.995 E(VDW )=18.833 E(CDIH)=84.457 E(NOE )=22.477 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1654.797 E(kin)=779.113 temperature=971.666 | | Etotal =875.685 grad(E)=65.561 E(BOND)=273.196 E(ANGL)=406.504 | | E(IMPR)=85.532 E(VDW )=18.944 E(CDIH)=75.759 E(NOE )=15.750 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1643.436 E(kin)=818.556 temperature=1020.857 | | Etotal =824.880 grad(E)=65.327 E(BOND)=265.649 E(ANGL)=355.352 | | E(IMPR)=90.783 E(VDW )=17.011 E(CDIH)=67.197 E(NOE )=28.889 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1636.984 E(kin)=825.314 temperature=1029.286 | | Etotal =811.670 grad(E)=65.869 E(BOND)=256.177 E(ANGL)=368.769 | | E(IMPR)=83.423 E(VDW )=15.827 E(CDIH)=68.306 E(NOE )=19.167 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1639.652 E(kin)=811.395 temperature=1011.928 | | Etotal =828.256 grad(E)=63.166 E(BOND)=256.309 E(ANGL)=388.704 | | E(IMPR)=94.050 E(VDW )=15.873 E(CDIH)=56.841 E(NOE )=16.480 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1633.244 E(kin)=821.914 temperature=1025.045 | | Etotal =811.331 grad(E)=64.844 E(BOND)=326.141 E(ANGL)=301.102 | | E(IMPR)=93.303 E(VDW )=15.123 E(CDIH)=50.457 E(NOE )=25.204 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1651.990 E(kin)=823.431 temperature=1026.937 | | Etotal =828.560 grad(E)=64.261 E(BOND)=275.333 E(ANGL)=365.786 | | E(IMPR)=83.196 E(VDW )=15.893 E(CDIH)=51.124 E(NOE )=37.228 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1649.585 E(kin)=825.189 temperature=1029.130 | | Etotal =824.396 grad(E)=67.948 E(BOND)=274.149 E(ANGL)=387.564 | | E(IMPR)=81.869 E(VDW )=15.539 E(CDIH)=51.471 E(NOE )=13.805 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1642.437 E(kin)=809.122 temperature=1009.092 | | Etotal =833.315 grad(E)=66.887 E(BOND)=265.562 E(ANGL)=386.636 | | E(IMPR)=96.698 E(VDW )=14.770 E(CDIH)=54.452 E(NOE )=15.196 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1642.327 E(kin)=773.173 temperature=964.259 | | Etotal =869.154 grad(E)=69.369 E(BOND)=307.955 E(ANGL)=372.103 | | E(IMPR)=82.038 E(VDW )=13.873 E(CDIH)=68.878 E(NOE )=24.306 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1640.982 E(kin)=762.393 temperature=950.814 | | Etotal =878.590 grad(E)=67.775 E(BOND)=304.885 E(ANGL)=398.874 | | E(IMPR)=73.563 E(VDW )=14.254 E(CDIH)=70.430 E(NOE )=16.584 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1627.871 E(kin)=780.763 temperature=973.724 | | Etotal =847.109 grad(E)=68.928 E(BOND)=289.802 E(ANGL)=388.348 | | E(IMPR)=78.460 E(VDW )=14.139 E(CDIH)=64.616 E(NOE )=11.744 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1628.970 E(kin)=831.468 temperature=1036.961 | | Etotal =797.502 grad(E)=65.429 E(BOND)=232.933 E(ANGL)=405.897 | | E(IMPR)=67.090 E(VDW )=14.308 E(CDIH)=56.444 E(NOE )=20.830 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1616.216 E(kin)=799.766 temperature=997.425 | | Etotal =816.450 grad(E)=68.764 E(BOND)=301.348 E(ANGL)=362.076 | | E(IMPR)=58.432 E(VDW )=16.993 E(CDIH)=59.607 E(NOE )=17.994 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1624.526 E(kin)=811.519 temperature=1012.082 | | Etotal =813.007 grad(E)=66.089 E(BOND)=265.218 E(ANGL)=382.456 | | E(IMPR)=71.918 E(VDW )=17.165 E(CDIH)=61.982 E(NOE )=14.268 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1641.658 E(kin)=817.694 temperature=1019.783 | | Etotal =823.964 grad(E)=66.936 E(BOND)=253.276 E(ANGL)=392.554 | | E(IMPR)=85.237 E(VDW )=17.063 E(CDIH)=56.164 E(NOE )=19.669 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1635.122 E(kin)=768.395 temperature=958.300 | | Etotal =866.726 grad(E)=69.105 E(BOND)=285.926 E(ANGL)=404.130 | | E(IMPR)=92.019 E(VDW )=17.212 E(CDIH)=49.336 E(NOE )=18.104 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1666.594 E(kin)=788.032 temperature=982.790 | | Etotal =878.562 grad(E)=67.184 E(BOND)=284.269 E(ANGL)=395.284 | | E(IMPR)=98.980 E(VDW )=16.818 E(CDIH)=43.788 E(NOE )=39.424 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1657.654 E(kin)=808.299 temperature=1008.066 | | Etotal =849.355 grad(E)=67.541 E(BOND)=302.522 E(ANGL)=366.053 | | E(IMPR)=86.701 E(VDW )=17.948 E(CDIH)=48.635 E(NOE )=27.496 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1662.856 E(kin)=820.910 temperature=1023.794 | | Etotal =841.945 grad(E)=66.889 E(BOND)=274.345 E(ANGL)=397.981 | | E(IMPR)=72.752 E(VDW )=18.575 E(CDIH)=56.227 E(NOE )=22.065 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1625.441 E(kin)=841.598 temperature=1049.595 | | Etotal =783.843 grad(E)=65.733 E(BOND)=287.294 E(ANGL)=346.967 | | E(IMPR)=63.714 E(VDW )=18.578 E(CDIH)=45.593 E(NOE )=21.697 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1596.753 E(kin)=860.136 temperature=1072.714 | | Etotal =736.617 grad(E)=60.607 E(BOND)=215.205 E(ANGL)=355.688 | | E(IMPR)=74.055 E(VDW )=18.223 E(CDIH)=44.480 E(NOE )=28.966 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1626.519 E(kin)=782.084 temperature=975.372 | | Etotal =844.435 grad(E)=67.380 E(BOND)=290.539 E(ANGL)=384.803 | | E(IMPR)=79.537 E(VDW )=17.793 E(CDIH)=55.188 E(NOE )=16.575 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1631.737 E(kin)=832.427 temperature=1038.157 | | Etotal =799.310 grad(E)=65.628 E(BOND)=265.022 E(ANGL)=382.009 | | E(IMPR)=65.918 E(VDW )=17.869 E(CDIH)=50.990 E(NOE )=17.502 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1607.630 E(kin)=807.838 temperature=1007.491 | | Etotal =799.792 grad(E)=66.539 E(BOND)=268.690 E(ANGL)=371.184 | | E(IMPR)=84.842 E(VDW )=17.542 E(CDIH)=42.765 E(NOE )=14.769 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1631.649 E(kin)=789.969 temperature=985.206 | | Etotal =841.679 grad(E)=69.450 E(BOND)=286.838 E(ANGL)=381.140 | | E(IMPR)=95.668 E(VDW )=17.221 E(CDIH)=40.026 E(NOE )=20.786 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1635.711 E(kin)=810.788 temperature=1011.169 | | Etotal =824.924 grad(E)=66.794 E(BOND)=276.281 E(ANGL)=383.239 | | E(IMPR)=87.896 E(VDW )=16.683 E(CDIH)=45.612 E(NOE )=15.214 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1616.757 E(kin)=780.150 temperature=972.960 | | Etotal =836.607 grad(E)=68.735 E(BOND)=280.901 E(ANGL)=397.898 | | E(IMPR)=79.869 E(VDW )=16.561 E(CDIH)=38.443 E(NOE )=22.936 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1606.525 E(kin)=856.083 temperature=1067.660 | | Etotal =750.442 grad(E)=66.015 E(BOND)=240.182 E(ANGL)=353.138 | | E(IMPR)=70.081 E(VDW )=16.149 E(CDIH)=47.038 E(NOE )=23.853 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1610.584 E(kin)=785.458 temperature=979.580 | | Etotal =825.126 grad(E)=67.351 E(BOND)=281.926 E(ANGL)=391.917 | | E(IMPR)=68.581 E(VDW )=16.046 E(CDIH)=42.355 E(NOE )=24.301 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1646.884 E(kin)=827.818 temperature=1032.408 | | Etotal =819.066 grad(E)=67.427 E(BOND)=299.824 E(ANGL)=363.275 | | E(IMPR)=65.531 E(VDW )=15.701 E(CDIH)=46.849 E(NOE )=27.886 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1618.532 E(kin)=822.441 temperature=1025.703 | | Etotal =796.091 grad(E)=66.589 E(BOND)=238.029 E(ANGL)=401.946 | | E(IMPR)=74.017 E(VDW )=15.854 E(CDIH)=47.749 E(NOE )=18.495 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1627.016 E(kin)=824.293 temperature=1028.013 | | Etotal =802.723 grad(E)=68.150 E(BOND)=291.423 E(ANGL)=352.907 | | E(IMPR)=76.058 E(VDW )=16.645 E(CDIH)=48.669 E(NOE )=17.022 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1616.613 E(kin)=813.674 temperature=1014.769 | | Etotal =802.939 grad(E)=67.505 E(BOND)=280.171 E(ANGL)=366.891 | | E(IMPR)=81.396 E(VDW )=17.288 E(CDIH)=41.498 E(NOE )=15.694 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1609.817 E(kin)=814.589 temperature=1015.911 | | Etotal =795.228 grad(E)=67.949 E(BOND)=309.143 E(ANGL)=336.476 | | E(IMPR)=71.467 E(VDW )=18.696 E(CDIH)=49.591 E(NOE )=9.855 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1598.100 E(kin)=797.942 temperature=995.149 | | Etotal =800.158 grad(E)=67.353 E(BOND)=303.113 E(ANGL)=349.326 | | E(IMPR)=66.042 E(VDW )=17.525 E(CDIH)=50.644 E(NOE )=13.508 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1610.355 E(kin)=754.474 temperature=940.938 | | Etotal =855.881 grad(E)=71.243 E(BOND)=304.447 E(ANGL)=389.712 | | E(IMPR)=75.954 E(VDW )=16.712 E(CDIH)=56.522 E(NOE )=12.534 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1612.974 E(kin)=783.153 temperature=976.706 | | Etotal =829.821 grad(E)=70.865 E(BOND)=297.774 E(ANGL)=383.808 | | E(IMPR)=58.603 E(VDW )=16.412 E(CDIH)=51.424 E(NOE )=21.800 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1630.495 E(kin)=819.761 temperature=1022.361 | | Etotal =810.734 grad(E)=67.753 E(BOND)=270.426 E(ANGL)=370.756 | | E(IMPR)=79.452 E(VDW )=15.827 E(CDIH)=49.121 E(NOE )=25.152 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1599.515 E(kin)=805.004 temperature=1003.956 | | Etotal =794.511 grad(E)=68.160 E(BOND)=279.307 E(ANGL)=366.088 | | E(IMPR)=60.745 E(VDW )=16.677 E(CDIH)=45.456 E(NOE )=26.238 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1617.673 E(kin)=802.976 temperature=1001.427 | | Etotal =814.697 grad(E)=67.890 E(BOND)=277.394 E(ANGL)=385.218 | | E(IMPR)=69.451 E(VDW )=16.575 E(CDIH)=42.920 E(NOE )=23.140 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1620.067 E(kin)=792.131 temperature=987.902 | | Etotal =827.936 grad(E)=71.533 E(BOND)=291.901 E(ANGL)=374.452 | | E(IMPR)=78.507 E(VDW )=16.313 E(CDIH)=44.015 E(NOE )=22.749 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1618.235 E(kin)=746.164 temperature=930.575 | | Etotal =872.071 grad(E)=72.447 E(BOND)=306.001 E(ANGL)=397.542 | | E(IMPR)=72.145 E(VDW )=17.849 E(CDIH)=45.256 E(NOE )=33.277 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1619.446 E(kin)=786.202 temperature=980.507 | | Etotal =833.244 grad(E)=69.762 E(BOND)=274.994 E(ANGL)=392.828 | | E(IMPR)=77.171 E(VDW )=18.080 E(CDIH)=44.873 E(NOE )=25.298 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1600.138 E(kin)=806.769 temperature=1006.157 | | Etotal =793.369 grad(E)=67.514 E(BOND)=292.103 E(ANGL)=346.329 | | E(IMPR)=79.170 E(VDW )=18.743 E(CDIH)=41.820 E(NOE )=15.204 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1601.033 E(kin)=805.629 temperature=1004.736 | | Etotal =795.403 grad(E)=69.408 E(BOND)=303.897 E(ANGL)=338.838 | | E(IMPR)=76.780 E(VDW )=19.927 E(CDIH)=40.450 E(NOE )=15.510 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1592.930 E(kin)=787.410 temperature=982.014 | | Etotal =805.520 grad(E)=70.920 E(BOND)=309.069 E(ANGL)=347.073 | | E(IMPR)=72.809 E(VDW )=19.746 E(CDIH)=33.594 E(NOE )=23.230 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1620.297 E(kin)=778.966 temperature=971.483 | | Etotal =841.331 grad(E)=71.401 E(BOND)=300.273 E(ANGL)=409.980 | | E(IMPR)=62.965 E(VDW )=23.123 E(CDIH)=34.926 E(NOE )=10.065 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1599.008 E(kin)=806.723 temperature=1006.100 | | Etotal =792.285 grad(E)=65.124 E(BOND)=263.015 E(ANGL)=364.022 | | E(IMPR)=85.592 E(VDW )=26.875 E(CDIH)=33.326 E(NOE )=19.455 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1642.749 E(kin)=805.177 temperature=1004.172 | | Etotal =837.572 grad(E)=68.850 E(BOND)=276.757 E(ANGL)=394.959 | | E(IMPR)=79.840 E(VDW )=27.721 E(CDIH)=35.844 E(NOE )=22.451 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1626.815 E(kin)=813.875 temperature=1015.019 | | Etotal =812.940 grad(E)=65.411 E(BOND)=273.645 E(ANGL)=384.778 | | E(IMPR)=69.716 E(VDW )=28.428 E(CDIH)=37.585 E(NOE )=18.789 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1627.003 E(kin)=849.257 temperature=1059.147 | | Etotal =777.746 grad(E)=65.547 E(BOND)=247.962 E(ANGL)=357.360 | | E(IMPR)=90.653 E(VDW )=27.661 E(CDIH)=33.663 E(NOE )=20.446 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1630.069 E(kin)=796.658 temperature=993.548 | | Etotal =833.411 grad(E)=70.781 E(BOND)=294.310 E(ANGL)=374.471 | | E(IMPR)=82.724 E(VDW )=25.824 E(CDIH)=33.815 E(NOE )=22.266 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1619.600 E(kin)=830.731 temperature=1036.042 | | Etotal =788.868 grad(E)=67.849 E(BOND)=256.570 E(ANGL)=376.087 | | E(IMPR)=71.925 E(VDW )=25.424 E(CDIH)=32.102 E(NOE )=26.759 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1629.100 E(kin)=824.989 temperature=1028.881 | | Etotal =804.110 grad(E)=68.266 E(BOND)=260.790 E(ANGL)=379.168 | | E(IMPR)=87.529 E(VDW )=25.091 E(CDIH)=36.033 E(NOE )=15.499 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1628.900 E(kin)=801.787 temperature=999.945 | | Etotal =827.113 grad(E)=71.017 E(BOND)=294.762 E(ANGL)=365.600 | | E(IMPR)=80.750 E(VDW )=25.747 E(CDIH)=39.516 E(NOE )=20.737 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1625.240 E(kin)=802.393 temperature=1000.701 | | Etotal =822.847 grad(E)=67.201 E(BOND)=275.101 E(ANGL)=375.192 | | E(IMPR)=81.075 E(VDW )=27.739 E(CDIH)=41.423 E(NOE )=22.316 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1644.497 E(kin)=783.262 temperature=976.841 | | Etotal =861.235 grad(E)=73.048 E(BOND)=319.976 E(ANGL)=373.169 | | E(IMPR)=77.643 E(VDW )=28.027 E(CDIH)=41.802 E(NOE )=20.618 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1649.611 E(kin)=824.517 temperature=1028.292 | | Etotal =825.094 grad(E)=70.814 E(BOND)=298.112 E(ANGL)=369.418 | | E(IMPR)=72.195 E(VDW )=28.471 E(CDIH)=35.955 E(NOE )=20.943 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1642.978 E(kin)=813.055 temperature=1013.997 | | Etotal =829.923 grad(E)=69.425 E(BOND)=281.053 E(ANGL)=365.845 | | E(IMPR)=89.155 E(VDW )=29.073 E(CDIH)=42.295 E(NOE )=22.502 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1660.616 E(kin)=820.585 temperature=1023.388 | | Etotal =840.032 grad(E)=70.424 E(BOND)=292.949 E(ANGL)=352.810 | | E(IMPR)=102.158 E(VDW )=30.359 E(CDIH)=49.654 E(NOE )=12.102 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1635.589 E(kin)=793.661 temperature=989.810 | | Etotal =841.928 grad(E)=69.760 E(BOND)=311.261 E(ANGL)=371.539 | | E(IMPR)=74.772 E(VDW )=32.131 E(CDIH)=41.846 E(NOE )=10.380 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1613.877 E(kin)=827.153 temperature=1031.580 | | Etotal =786.723 grad(E)=65.944 E(BOND)=268.521 E(ANGL)=358.329 | | E(IMPR)=77.220 E(VDW )=31.162 E(CDIH)=36.472 E(NOE )=15.020 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1630.516 E(kin)=816.844 temperature=1018.723 | | Etotal =813.672 grad(E)=70.900 E(BOND)=289.131 E(ANGL)=369.745 | | E(IMPR)=77.536 E(VDW )=31.093 E(CDIH)=37.703 E(NOE )=8.464 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1610.040 E(kin)=842.046 temperature=1050.154 | | Etotal =767.994 grad(E)=66.773 E(BOND)=324.292 E(ANGL)=291.325 | | E(IMPR)=64.683 E(VDW )=33.989 E(CDIH)=37.191 E(NOE )=16.514 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1609.478 E(kin)=780.588 temperature=973.506 | | Etotal =828.890 grad(E)=69.960 E(BOND)=302.373 E(ANGL)=361.344 | | E(IMPR)=64.835 E(VDW )=36.418 E(CDIH)=46.125 E(NOE )=17.795 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1623.980 E(kin)=797.821 temperature=994.999 | | Etotal =826.158 grad(E)=67.227 E(BOND)=249.990 E(ANGL)=394.951 | | E(IMPR)=78.644 E(VDW )=36.514 E(CDIH)=45.247 E(NOE )=20.813 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1610.671 E(kin)=820.702 temperature=1023.534 | | Etotal =789.969 grad(E)=66.697 E(BOND)=282.341 E(ANGL)=361.623 | | E(IMPR)=59.628 E(VDW )=35.812 E(CDIH)=32.653 E(NOE )=17.911 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1620.691 E(kin)=810.963 temperature=1011.388 | | Etotal =809.728 grad(E)=67.485 E(BOND)=264.795 E(ANGL)=406.405 | | E(IMPR)=62.381 E(VDW )=32.168 E(CDIH)=30.326 E(NOE )=13.653 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1617.819 E(kin)=801.327 temperature=999.370 | | Etotal =816.493 grad(E)=66.610 E(BOND)=258.061 E(ANGL)=362.072 | | E(IMPR)=103.231 E(VDW )=32.108 E(CDIH)=38.885 E(NOE )=22.136 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1619.975 E(kin)=812.597 temperature=1013.426 | | Etotal =807.378 grad(E)=67.791 E(BOND)=268.834 E(ANGL)=381.141 | | E(IMPR)=76.212 E(VDW )=31.499 E(CDIH)=33.693 E(NOE )=16.000 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1616.268 E(kin)=808.926 temperature=1008.848 | | Etotal =807.342 grad(E)=66.316 E(BOND)=260.492 E(ANGL)=386.186 | | E(IMPR)=82.230 E(VDW )=29.567 E(CDIH)=31.241 E(NOE )=17.625 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1657.330 E(kin)=765.460 temperature=954.639 | | Etotal =891.871 grad(E)=71.197 E(BOND)=290.277 E(ANGL)=452.152 | | E(IMPR)=72.788 E(VDW )=28.669 E(CDIH)=33.933 E(NOE )=14.052 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1623.256 E(kin)=834.832 temperature=1041.156 | | Etotal =788.424 grad(E)=67.240 E(BOND)=280.362 E(ANGL)=355.428 | | E(IMPR)=77.749 E(VDW )=27.375 E(CDIH)=31.838 E(NOE )=15.671 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1628.847 E(kin)=812.569 temperature=1013.391 | | Etotal =816.278 grad(E)=69.059 E(BOND)=274.255 E(ANGL)=399.782 | | E(IMPR)=52.156 E(VDW )=25.411 E(CDIH)=36.275 E(NOE )=28.399 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1622.458 E(kin)=774.713 temperature=966.180 | | Etotal =847.745 grad(E)=70.848 E(BOND)=294.669 E(ANGL)=412.198 | | E(IMPR)=62.151 E(VDW )=22.860 E(CDIH)=30.993 E(NOE )=24.874 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1604.224 E(kin)=794.359 temperature=990.680 | | Etotal =809.865 grad(E)=69.275 E(BOND)=280.698 E(ANGL)=378.814 | | E(IMPR)=69.985 E(VDW )=19.411 E(CDIH)=29.009 E(NOE )=31.948 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1607.715 E(kin)=818.313 temperature=1020.555 | | Etotal =789.401 grad(E)=65.783 E(BOND)=289.720 E(ANGL)=348.343 | | E(IMPR)=76.658 E(VDW )=16.756 E(CDIH)=30.379 E(NOE )=27.546 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1605.819 E(kin)=827.983 temperature=1032.614 | | Etotal =777.837 grad(E)=66.755 E(BOND)=257.038 E(ANGL)=360.568 | | E(IMPR)=82.217 E(VDW )=15.947 E(CDIH)=41.125 E(NOE )=20.942 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1619.650 E(kin)=804.642 temperature=1003.504 | | Etotal =815.009 grad(E)=69.317 E(BOND)=289.939 E(ANGL)=381.921 | | E(IMPR)=71.648 E(VDW )=16.973 E(CDIH)=49.800 E(NOE )=4.727 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1610.460 E(kin)=747.780 temperature=932.590 | | Etotal =862.680 grad(E)=72.666 E(BOND)=314.417 E(ANGL)=389.553 | | E(IMPR)=79.528 E(VDW )=17.562 E(CDIH)=49.308 E(NOE )=12.312 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1609.871 E(kin)=799.867 temperature=997.550 | | Etotal =810.005 grad(E)=65.971 E(BOND)=289.529 E(ANGL)=345.738 | | E(IMPR)=87.499 E(VDW )=17.609 E(CDIH)=46.851 E(NOE )=22.779 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1619.502 E(kin)=813.748 temperature=1014.862 | | Etotal =805.754 grad(E)=70.490 E(BOND)=277.409 E(ANGL)=370.567 | | E(IMPR)=79.282 E(VDW )=18.898 E(CDIH)=38.097 E(NOE )=21.500 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1611.726 E(kin)=847.548 temperature=1057.015 | | Etotal =764.178 grad(E)=68.148 E(BOND)=268.150 E(ANGL)=359.660 | | E(IMPR)=56.809 E(VDW )=20.411 E(CDIH)=48.594 E(NOE )=10.554 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1598.961 E(kin)=822.705 temperature=1026.033 | | Etotal =776.256 grad(E)=67.894 E(BOND)=267.804 E(ANGL)=332.909 | | E(IMPR)=94.245 E(VDW )=20.637 E(CDIH)=44.653 E(NOE )=16.008 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1603.439 E(kin)=769.766 temperature=960.009 | | Etotal =833.674 grad(E)=71.139 E(BOND)=294.987 E(ANGL)=387.156 | | E(IMPR)=74.875 E(VDW )=20.592 E(CDIH)=38.385 E(NOE )=17.679 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1598.918 E(kin)=804.522 temperature=1003.355 | | Etotal =794.396 grad(E)=71.394 E(BOND)=310.710 E(ANGL)=340.955 | | E(IMPR)=82.761 E(VDW )=18.597 E(CDIH)=25.974 E(NOE )=15.399 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1609.744 E(kin)=796.399 temperature=993.225 | | Etotal =813.345 grad(E)=69.766 E(BOND)=308.079 E(ANGL)=360.326 | | E(IMPR)=74.739 E(VDW )=16.779 E(CDIH)=31.311 E(NOE )=22.111 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1579.993 E(kin)=822.781 temperature=1026.127 | | Etotal =757.212 grad(E)=68.415 E(BOND)=297.959 E(ANGL)=321.098 | | E(IMPR)=69.927 E(VDW )=16.279 E(CDIH)=36.429 E(NOE )=15.520 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1603.997 E(kin)=772.910 temperature=963.930 | | Etotal =831.088 grad(E)=69.826 E(BOND)=322.799 E(ANGL)=345.763 | | E(IMPR)=86.661 E(VDW )=14.688 E(CDIH)=40.105 E(NOE )=21.072 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1607.595 E(kin)=772.537 temperature=963.466 | | Etotal =835.058 grad(E)=70.555 E(BOND)=324.499 E(ANGL)=366.365 | | E(IMPR)=80.364 E(VDW )=14.723 E(CDIH)=29.397 E(NOE )=19.710 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1598.182 E(kin)=793.500 temperature=989.609 | | Etotal =804.682 grad(E)=71.525 E(BOND)=285.795 E(ANGL)=370.286 | | E(IMPR)=78.222 E(VDW )=13.972 E(CDIH)=27.608 E(NOE )=28.800 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1575.801 E(kin)=755.863 temperature=942.670 | | Etotal =819.939 grad(E)=67.308 E(BOND)=277.138 E(ANGL)=388.434 | | E(IMPR)=85.640 E(VDW )=13.805 E(CDIH)=29.077 E(NOE )=25.845 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1604.870 E(kin)=853.995 temperature=1065.055 | | Etotal =750.876 grad(E)=67.249 E(BOND)=260.953 E(ANGL)=357.065 | | E(IMPR)=73.867 E(VDW )=13.804 E(CDIH)=21.990 E(NOE )=23.197 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1578.074 E(kin)=799.699 temperature=997.340 | | Etotal =778.375 grad(E)=68.477 E(BOND)=286.782 E(ANGL)=357.800 | | E(IMPR)=67.889 E(VDW )=13.667 E(CDIH)=26.104 E(NOE )=26.133 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1626.770 E(kin)=813.573 temperature=1014.643 | | Etotal =813.197 grad(E)=71.021 E(BOND)=311.313 E(ANGL)=353.856 | | E(IMPR)=76.728 E(VDW )=14.482 E(CDIH)=41.829 E(NOE )=14.989 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1588.823 E(kin)=834.355 temperature=1040.561 | | Etotal =754.468 grad(E)=67.524 E(BOND)=283.281 E(ANGL)=348.710 | | E(IMPR)=64.085 E(VDW )=14.730 E(CDIH)=26.982 E(NOE )=16.679 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1612.943 E(kin)=811.827 temperature=1012.465 | | Etotal =801.116 grad(E)=67.078 E(BOND)=304.917 E(ANGL)=332.947 | | E(IMPR)=92.321 E(VDW )=15.195 E(CDIH)=24.435 E(NOE )=31.302 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1583.780 E(kin)=808.973 temperature=1008.906 | | Etotal =774.807 grad(E)=67.957 E(BOND)=288.829 E(ANGL)=359.532 | | E(IMPR)=64.379 E(VDW )=17.167 E(CDIH)=22.638 E(NOE )=22.261 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1572.003 E(kin)=809.246 temperature=1009.247 | | Etotal =762.757 grad(E)=68.013 E(BOND)=285.613 E(ANGL)=342.799 | | E(IMPR)=79.661 E(VDW )=17.366 E(CDIH)=20.634 E(NOE )=16.683 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1601.305 E(kin)=789.757 temperature=984.941 | | Etotal =811.548 grad(E)=69.960 E(BOND)=290.125 E(ANGL)=368.761 | | E(IMPR)=76.082 E(VDW )=18.040 E(CDIH)=29.073 E(NOE )=29.467 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1588.635 E(kin)=782.877 temperature=976.361 | | Etotal =805.758 grad(E)=70.067 E(BOND)=293.556 E(ANGL)=381.423 | | E(IMPR)=63.178 E(VDW )=18.309 E(CDIH)=26.754 E(NOE )=22.539 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1599.704 E(kin)=811.745 temperature=1012.364 | | Etotal =787.959 grad(E)=68.282 E(BOND)=309.819 E(ANGL)=342.138 | | E(IMPR)=72.779 E(VDW )=16.762 E(CDIH)=32.644 E(NOE )=13.816 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1591.003 E(kin)=791.468 temperature=987.075 | | Etotal =799.534 grad(E)=67.353 E(BOND)=289.554 E(ANGL)=365.188 | | E(IMPR)=76.274 E(VDW )=16.800 E(CDIH)=29.246 E(NOE )=22.473 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1586.546 E(kin)=778.074 temperature=970.370 | | Etotal =808.472 grad(E)=67.992 E(BOND)=279.436 E(ANGL)=376.535 | | E(IMPR)=90.309 E(VDW )=16.605 E(CDIH)=27.778 E(NOE )=17.809 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1587.427 E(kin)=828.241 temperature=1032.936 | | Etotal =759.186 grad(E)=64.740 E(BOND)=264.791 E(ANGL)=349.612 | | E(IMPR)=69.773 E(VDW )=14.607 E(CDIH)=31.277 E(NOE )=29.125 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1612.250 E(kin)=847.489 temperature=1056.941 | | Etotal =764.762 grad(E)=65.891 E(BOND)=269.271 E(ANGL)=352.073 | | E(IMPR)=67.218 E(VDW )=14.690 E(CDIH)=43.755 E(NOE )=17.755 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1600.669 E(kin)=792.810 temperature=988.749 | | Etotal =807.859 grad(E)=67.517 E(BOND)=290.106 E(ANGL)=349.949 | | E(IMPR)=87.884 E(VDW )=15.867 E(CDIH)=41.363 E(NOE )=22.690 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1599.807 E(kin)=803.799 temperature=1002.454 | | Etotal =796.008 grad(E)=68.295 E(BOND)=310.399 E(ANGL)=335.167 | | E(IMPR)=76.540 E(VDW )=16.336 E(CDIH)=38.940 E(NOE )=18.626 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1607.448 E(kin)=826.021 temperature=1030.168 | | Etotal =781.427 grad(E)=66.276 E(BOND)=237.989 E(ANGL)=404.360 | | E(IMPR)=68.324 E(VDW )=17.811 E(CDIH)=42.897 E(NOE )=10.046 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1629.306 E(kin)=810.798 temperature=1011.182 | | Etotal =818.508 grad(E)=68.643 E(BOND)=284.869 E(ANGL)=379.955 | | E(IMPR)=83.951 E(VDW )=19.373 E(CDIH)=38.101 E(NOE )=12.259 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1608.615 E(kin)=845.531 temperature=1054.500 | | Etotal =763.084 grad(E)=66.747 E(BOND)=266.116 E(ANGL)=352.840 | | E(IMPR)=77.469 E(VDW )=19.187 E(CDIH)=35.298 E(NOE )=12.174 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1616.480 E(kin)=792.927 temperature=988.895 | | Etotal =823.552 grad(E)=67.749 E(BOND)=291.555 E(ANGL)=379.075 | | E(IMPR)=85.571 E(VDW )=17.960 E(CDIH)=37.198 E(NOE )=12.193 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1596.726 E(kin)=777.711 temperature=969.919 | | Etotal =819.015 grad(E)=69.508 E(BOND)=259.377 E(ANGL)=416.864 | | E(IMPR)=83.248 E(VDW )=18.470 E(CDIH)=32.177 E(NOE )=8.880 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1623.888 E(kin)=824.170 temperature=1027.859 | | Etotal =799.718 grad(E)=69.308 E(BOND)=276.934 E(ANGL)=382.567 | | E(IMPR)=67.398 E(VDW )=17.743 E(CDIH)=33.987 E(NOE )=21.088 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1608.307 E(kin)=842.160 temperature=1050.295 | | Etotal =766.148 grad(E)=66.169 E(BOND)=272.662 E(ANGL)=352.749 | | E(IMPR)=81.792 E(VDW )=18.818 E(CDIH)=26.420 E(NOE )=13.707 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1601.929 E(kin)=810.995 temperature=1011.428 | | Etotal =790.934 grad(E)=67.425 E(BOND)=283.269 E(ANGL)=353.975 | | E(IMPR)=83.956 E(VDW )=18.519 E(CDIH)=30.143 E(NOE )=21.072 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1588.565 E(kin)=806.992 temperature=1006.435 | | Etotal =781.573 grad(E)=66.876 E(BOND)=264.627 E(ANGL)=371.585 | | E(IMPR)=66.338 E(VDW )=17.490 E(CDIH)=49.541 E(NOE )=11.991 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1623.029 E(kin)=821.953 temperature=1025.095 | | Etotal =801.075 grad(E)=67.667 E(BOND)=275.781 E(ANGL)=382.513 | | E(IMPR)=60.127 E(VDW )=18.694 E(CDIH)=46.793 E(NOE )=17.167 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1632.464 E(kin)=849.804 temperature=1059.828 | | Etotal =782.661 grad(E)=69.050 E(BOND)=295.306 E(ANGL)=338.479 | | E(IMPR)=57.359 E(VDW )=18.974 E(CDIH)=40.620 E(NOE )=31.923 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1600.211 E(kin)=784.997 temperature=979.005 | | Etotal =815.213 grad(E)=71.489 E(BOND)=278.667 E(ANGL)=369.879 | | E(IMPR)=97.344 E(VDW )=19.140 E(CDIH)=35.433 E(NOE )=14.750 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1614.281 E(kin)=771.387 temperature=962.031 | | Etotal =842.894 grad(E)=69.559 E(BOND)=269.782 E(ANGL)=408.808 | | E(IMPR)=89.901 E(VDW )=20.342 E(CDIH)=34.319 E(NOE )=19.742 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2887.295 E(kin)=820.495 temperature=1023.276 | | Etotal =2066.799 grad(E)=162.127 E(BOND)=298.857 E(ANGL)=921.706 | | E(IMPR)=784.653 E(VDW )=20.796 E(CDIH)=28.575 E(NOE )=12.213 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1820.254 E(kin)=909.431 temperature=1134.193 | | Etotal =910.823 grad(E)=105.063 E(BOND)=303.221 E(ANGL)=375.145 | | E(IMPR)=139.753 E(VDW )=17.703 E(CDIH)=37.152 E(NOE )=37.849 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1755.586 E(kin)=799.483 temperature=997.071 | | Etotal =956.103 grad(E)=100.872 E(BOND)=321.358 E(ANGL)=401.693 | | E(IMPR)=144.072 E(VDW )=17.544 E(CDIH)=39.537 E(NOE )=31.899 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1680.312 E(kin)=760.135 temperature=947.998 | | Etotal =920.178 grad(E)=98.188 E(BOND)=326.094 E(ANGL)=390.232 | | E(IMPR)=136.353 E(VDW )=18.270 E(CDIH)=32.862 E(NOE )=16.366 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1718.014 E(kin)=805.320 temperature=1004.351 | | Etotal =912.694 grad(E)=101.211 E(BOND)=296.647 E(ANGL)=378.038 | | E(IMPR)=157.562 E(VDW )=19.449 E(CDIH)=41.719 E(NOE )=19.279 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1723.375 E(kin)=819.349 temperature=1021.847 | | Etotal =904.026 grad(E)=100.708 E(BOND)=271.781 E(ANGL)=400.121 | | E(IMPR)=147.489 E(VDW )=18.955 E(CDIH)=40.067 E(NOE )=25.612 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1765.402 E(kin)=821.238 temperature=1024.202 | | Etotal =944.164 grad(E)=105.975 E(BOND)=257.776 E(ANGL)=444.071 | | E(IMPR)=151.185 E(VDW )=19.165 E(CDIH)=54.284 E(NOE )=17.684 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1726.658 E(kin)=792.867 temperature=988.820 | | Etotal =933.791 grad(E)=101.587 E(BOND)=266.961 E(ANGL)=435.592 | | E(IMPR)=148.162 E(VDW )=19.074 E(CDIH)=48.426 E(NOE )=15.577 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1731.694 E(kin)=800.973 temperature=998.929 | | Etotal =930.722 grad(E)=102.347 E(BOND)=261.140 E(ANGL)=449.900 | | E(IMPR)=137.320 E(VDW )=18.600 E(CDIH)=41.658 E(NOE )=22.103 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1685.589 E(kin)=759.426 temperature=947.115 | | Etotal =926.162 grad(E)=94.937 E(BOND)=261.771 E(ANGL)=425.432 | | E(IMPR)=150.369 E(VDW )=17.028 E(CDIH)=51.247 E(NOE )=20.315 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1725.145 E(kin)=800.387 temperature=998.199 | | Etotal =924.757 grad(E)=99.067 E(BOND)=309.952 E(ANGL)=380.540 | | E(IMPR)=147.303 E(VDW )=15.486 E(CDIH)=44.424 E(NOE )=27.052 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1721.713 E(kin)=754.933 temperature=941.510 | | Etotal =966.781 grad(E)=100.561 E(BOND)=354.898 E(ANGL)=361.380 | | E(IMPR)=158.405 E(VDW )=14.085 E(CDIH)=53.350 E(NOE )=24.662 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1743.079 E(kin)=783.242 temperature=976.816 | | Etotal =959.837 grad(E)=101.850 E(BOND)=285.622 E(ANGL)=424.518 | | E(IMPR)=153.311 E(VDW )=13.993 E(CDIH)=56.325 E(NOE )=26.068 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1748.204 E(kin)=829.602 temperature=1034.634 | | Etotal =918.602 grad(E)=97.781 E(BOND)=292.778 E(ANGL)=395.522 | | E(IMPR)=146.970 E(VDW )=13.306 E(CDIH)=44.210 E(NOE )=25.816 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1719.763 E(kin)=817.861 temperature=1019.990 | | Etotal =901.903 grad(E)=95.840 E(BOND)=302.734 E(ANGL)=414.445 | | E(IMPR)=116.502 E(VDW )=14.047 E(CDIH)=35.885 E(NOE )=18.290 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1702.417 E(kin)=752.183 temperature=938.080 | | Etotal =950.234 grad(E)=106.180 E(BOND)=270.128 E(ANGL)=467.453 | | E(IMPR)=150.360 E(VDW )=15.193 E(CDIH)=34.629 E(NOE )=12.473 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1666.311 E(kin)=871.326 temperature=1086.670 | | Etotal =794.984 grad(E)=90.319 E(BOND)=295.189 E(ANGL)=343.319 | | E(IMPR)=90.123 E(VDW )=14.638 E(CDIH)=31.538 E(NOE )=20.177 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1674.937 E(kin)=777.046 temperature=969.089 | | Etotal =897.891 grad(E)=97.792 E(BOND)=304.813 E(ANGL)=392.213 | | E(IMPR)=120.721 E(VDW )=16.562 E(CDIH)=40.194 E(NOE )=23.388 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1693.125 E(kin)=818.561 temperature=1020.864 | | Etotal =874.564 grad(E)=93.533 E(BOND)=311.723 E(ANGL)=377.354 | | E(IMPR)=113.645 E(VDW )=18.721 E(CDIH)=39.581 E(NOE )=13.539 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1712.023 E(kin)=803.515 temperature=1002.099 | | Etotal =908.509 grad(E)=99.036 E(BOND)=293.458 E(ANGL)=396.523 | | E(IMPR)=140.366 E(VDW )=19.579 E(CDIH)=42.846 E(NOE )=15.736 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1725.176 E(kin)=802.617 temperature=1000.980 | | Etotal =922.558 grad(E)=102.804 E(BOND)=269.398 E(ANGL)=423.605 | | E(IMPR)=144.581 E(VDW )=20.779 E(CDIH)=40.199 E(NOE )=23.996 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1736.850 E(kin)=778.601 temperature=971.029 | | Etotal =958.249 grad(E)=101.125 E(BOND)=331.812 E(ANGL)=409.056 | | E(IMPR)=127.336 E(VDW )=19.776 E(CDIH)=45.714 E(NOE )=24.553 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1745.795 E(kin)=803.243 temperature=1001.760 | | Etotal =942.552 grad(E)=98.631 E(BOND)=260.072 E(ANGL)=454.837 | | E(IMPR)=132.131 E(VDW )=20.062 E(CDIH)=49.810 E(NOE )=25.639 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1711.123 E(kin)=820.368 temperature=1023.118 | | Etotal =890.755 grad(E)=97.252 E(BOND)=284.217 E(ANGL)=414.909 | | E(IMPR)=112.083 E(VDW )=20.274 E(CDIH)=42.327 E(NOE )=16.945 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1721.827 E(kin)=835.363 temperature=1041.819 | | Etotal =886.464 grad(E)=101.932 E(BOND)=316.582 E(ANGL)=387.457 | | E(IMPR)=109.706 E(VDW )=21.684 E(CDIH)=39.625 E(NOE )=11.410 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1705.665 E(kin)=824.410 temperature=1028.158 | | Etotal =881.255 grad(E)=101.682 E(BOND)=305.008 E(ANGL)=399.367 | | E(IMPR)=106.951 E(VDW )=20.081 E(CDIH)=38.177 E(NOE )=11.671 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1732.381 E(kin)=749.879 temperature=935.207 | | Etotal =982.502 grad(E)=104.129 E(BOND)=347.677 E(ANGL)=453.658 | | E(IMPR)=105.497 E(VDW )=18.263 E(CDIH)=41.369 E(NOE )=16.038 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1727.230 E(kin)=779.675 temperature=972.367 | | Etotal =947.556 grad(E)=99.032 E(BOND)=323.508 E(ANGL)=440.675 | | E(IMPR)=107.080 E(VDW )=19.859 E(CDIH)=35.830 E(NOE )=20.603 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1687.516 E(kin)=865.253 temperature=1079.096 | | Etotal =822.263 grad(E)=94.247 E(BOND)=252.228 E(ANGL)=383.959 | | E(IMPR)=98.606 E(VDW )=20.811 E(CDIH)=48.804 E(NOE )=17.854 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1713.968 E(kin)=807.892 temperature=1007.558 | | Etotal =906.077 grad(E)=95.841 E(BOND)=304.666 E(ANGL)=416.242 | | E(IMPR)=106.760 E(VDW )=20.662 E(CDIH)=45.840 E(NOE )=11.906 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1740.262 E(kin)=763.706 temperature=952.452 | | Etotal =976.556 grad(E)=103.117 E(BOND)=308.106 E(ANGL)=427.352 | | E(IMPR)=157.583 E(VDW )=19.078 E(CDIH)=46.803 E(NOE )=17.635 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1731.821 E(kin)=790.458 temperature=985.815 | | Etotal =941.363 grad(E)=100.389 E(BOND)=306.604 E(ANGL)=418.144 | | E(IMPR)=127.854 E(VDW )=19.009 E(CDIH)=39.773 E(NOE )=29.980 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1736.802 E(kin)=772.840 temperature=963.843 | | Etotal =963.963 grad(E)=105.651 E(BOND)=326.863 E(ANGL)=426.137 | | E(IMPR)=131.751 E(VDW )=20.795 E(CDIH)=40.041 E(NOE )=18.374 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1722.757 E(kin)=834.952 temperature=1041.306 | | Etotal =887.805 grad(E)=100.259 E(BOND)=324.383 E(ANGL)=365.869 | | E(IMPR)=114.522 E(VDW )=20.455 E(CDIH)=40.920 E(NOE )=21.657 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1705.544 E(kin)=792.827 temperature=988.769 | | Etotal =912.717 grad(E)=97.259 E(BOND)=302.282 E(ANGL)=420.539 | | E(IMPR)=115.916 E(VDW )=19.803 E(CDIH)=35.332 E(NOE )=18.846 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1728.162 E(kin)=833.484 temperature=1039.475 | | Etotal =894.678 grad(E)=99.240 E(BOND)=312.789 E(ANGL)=405.356 | | E(IMPR)=99.347 E(VDW )=19.037 E(CDIH)=41.436 E(NOE )=16.713 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1704.076 E(kin)=819.840 temperature=1022.459 | | Etotal =884.236 grad(E)=95.428 E(BOND)=314.281 E(ANGL)=404.671 | | E(IMPR)=100.869 E(VDW )=18.904 E(CDIH)=33.486 E(NOE )=12.026 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1725.212 E(kin)=773.532 temperature=964.706 | | Etotal =951.680 grad(E)=98.533 E(BOND)=333.138 E(ANGL)=424.518 | | E(IMPR)=108.252 E(VDW )=17.835 E(CDIH)=47.740 E(NOE )=20.196 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1728.939 E(kin)=805.826 temperature=1004.981 | | Etotal =923.113 grad(E)=97.877 E(BOND)=284.775 E(ANGL)=428.817 | | E(IMPR)=128.386 E(VDW )=17.432 E(CDIH)=43.853 E(NOE )=19.850 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1693.407 E(kin)=826.275 temperature=1030.485 | | Etotal =867.132 grad(E)=92.378 E(BOND)=271.464 E(ANGL)=399.958 | | E(IMPR)=108.047 E(VDW )=17.802 E(CDIH)=48.161 E(NOE )=21.698 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1725.413 E(kin)=786.024 temperature=980.286 | | Etotal =939.389 grad(E)=103.778 E(BOND)=321.849 E(ANGL)=448.932 | | E(IMPR)=99.236 E(VDW )=18.073 E(CDIH)=39.913 E(NOE )=11.385 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1707.976 E(kin)=796.783 temperature=993.704 | | Etotal =911.193 grad(E)=98.034 E(BOND)=332.833 E(ANGL)=396.426 | | E(IMPR)=95.462 E(VDW )=17.466 E(CDIH)=48.671 E(NOE )=20.334 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1705.841 E(kin)=839.276 temperature=1046.699 | | Etotal =866.564 grad(E)=96.122 E(BOND)=274.622 E(ANGL)=414.544 | | E(IMPR)=94.052 E(VDW )=16.431 E(CDIH)=44.751 E(NOE )=22.164 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1725.237 E(kin)=792.066 temperature=987.820 | | Etotal =933.172 grad(E)=96.569 E(BOND)=319.374 E(ANGL)=430.859 | | E(IMPR)=107.244 E(VDW )=15.646 E(CDIH)=45.739 E(NOE )=14.309 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1700.687 E(kin)=819.194 temperature=1021.653 | | Etotal =881.494 grad(E)=91.157 E(BOND)=285.628 E(ANGL)=400.911 | | E(IMPR)=115.188 E(VDW )=15.615 E(CDIH)=41.277 E(NOE )=22.874 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1703.295 E(kin)=840.476 temperature=1048.195 | | Etotal =862.819 grad(E)=94.557 E(BOND)=283.530 E(ANGL)=378.117 | | E(IMPR)=121.809 E(VDW )=16.263 E(CDIH)=37.682 E(NOE )=25.419 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1684.869 E(kin)=806.894 temperature=1006.314 | | Etotal =877.975 grad(E)=92.814 E(BOND)=300.701 E(ANGL)=416.558 | | E(IMPR)=86.927 E(VDW )=17.597 E(CDIH)=35.710 E(NOE )=20.483 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1728.270 E(kin)=784.400 temperature=978.260 | | Etotal =943.870 grad(E)=99.172 E(BOND)=308.356 E(ANGL)=435.529 | | E(IMPR)=115.458 E(VDW )=19.297 E(CDIH)=36.737 E(NOE )=28.493 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1748.648 E(kin)=799.877 temperature=997.562 | | Etotal =948.771 grad(E)=103.903 E(BOND)=306.155 E(ANGL)=458.166 | | E(IMPR)=112.433 E(VDW )=17.885 E(CDIH)=30.345 E(NOE )=23.787 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1731.309 E(kin)=834.354 temperature=1040.561 | | Etotal =896.955 grad(E)=97.822 E(BOND)=301.251 E(ANGL)=423.157 | | E(IMPR)=99.741 E(VDW )=17.909 E(CDIH)=29.898 E(NOE )=24.999 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1716.779 E(kin)=769.718 temperature=959.949 | | Etotal =947.061 grad(E)=99.977 E(BOND)=323.978 E(ANGL)=427.607 | | E(IMPR)=119.182 E(VDW )=16.901 E(CDIH)=34.789 E(NOE )=24.605 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1723.810 E(kin)=817.889 temperature=1020.025 | | Etotal =905.921 grad(E)=101.189 E(BOND)=332.592 E(ANGL)=398.920 | | E(IMPR)=95.327 E(VDW )=17.531 E(CDIH)=34.002 E(NOE )=27.550 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1701.854 E(kin)=784.091 temperature=977.875 | | Etotal =917.763 grad(E)=98.447 E(BOND)=320.315 E(ANGL)=425.625 | | E(IMPR)=95.772 E(VDW )=17.568 E(CDIH)=40.599 E(NOE )=17.885 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1711.333 E(kin)=846.673 temperature=1055.924 | | Etotal =864.659 grad(E)=99.400 E(BOND)=260.589 E(ANGL)=410.731 | | E(IMPR)=118.014 E(VDW )=17.539 E(CDIH)=43.648 E(NOE )=14.138 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1710.762 E(kin)=781.042 temperature=974.072 | | Etotal =929.720 grad(E)=100.467 E(BOND)=295.500 E(ANGL)=433.251 | | E(IMPR)=122.374 E(VDW )=18.954 E(CDIH)=40.685 E(NOE )=18.956 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1721.702 E(kin)=805.644 temperature=1004.754 | | Etotal =916.059 grad(E)=100.557 E(BOND)=320.043 E(ANGL)=421.494 | | E(IMPR)=99.674 E(VDW )=19.460 E(CDIH)=34.753 E(NOE )=20.635 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1715.586 E(kin)=807.697 temperature=1007.315 | | Etotal =907.889 grad(E)=98.871 E(BOND)=305.627 E(ANGL)=402.269 | | E(IMPR)=117.338 E(VDW )=17.305 E(CDIH)=34.951 E(NOE )=30.399 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1727.257 E(kin)=810.141 temperature=1010.363 | | Etotal =917.116 grad(E)=93.952 E(BOND)=299.230 E(ANGL)=422.317 | | E(IMPR)=112.246 E(VDW )=16.936 E(CDIH)=41.749 E(NOE )=24.638 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1719.324 E(kin)=758.948 temperature=946.518 | | Etotal =960.377 grad(E)=101.524 E(BOND)=324.679 E(ANGL)=429.207 | | E(IMPR)=127.338 E(VDW )=15.023 E(CDIH)=46.760 E(NOE )=17.370 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1708.573 E(kin)=767.839 temperature=957.606 | | Etotal =940.735 grad(E)=96.544 E(BOND)=323.282 E(ANGL)=405.659 | | E(IMPR)=126.982 E(VDW )=15.781 E(CDIH)=49.839 E(NOE )=19.190 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1743.864 E(kin)=790.031 temperature=985.284 | | Etotal =953.832 grad(E)=100.391 E(BOND)=306.198 E(ANGL)=432.518 | | E(IMPR)=126.361 E(VDW )=16.108 E(CDIH)=48.337 E(NOE )=24.311 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1717.008 E(kin)=804.507 temperature=1003.337 | | Etotal =912.501 grad(E)=92.629 E(BOND)=305.074 E(ANGL)=424.510 | | E(IMPR)=98.965 E(VDW )=16.668 E(CDIH)=42.798 E(NOE )=24.486 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1690.592 E(kin)=811.589 temperature=1012.169 | | Etotal =879.004 grad(E)=94.517 E(BOND)=306.116 E(ANGL)=390.798 | | E(IMPR)=105.803 E(VDW )=16.376 E(CDIH)=42.426 E(NOE )=17.485 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1715.662 E(kin)=783.682 temperature=977.365 | | Etotal =931.980 grad(E)=99.652 E(BOND)=346.044 E(ANGL)=416.049 | | E(IMPR)=98.093 E(VDW )=16.237 E(CDIH)=39.415 E(NOE )=16.143 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1713.785 E(kin)=769.020 temperature=959.079 | | Etotal =944.765 grad(E)=103.980 E(BOND)=305.946 E(ANGL)=420.104 | | E(IMPR)=147.899 E(VDW )=14.470 E(CDIH)=42.103 E(NOE )=14.243 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1710.359 E(kin)=803.454 temperature=1002.023 | | Etotal =906.906 grad(E)=102.533 E(BOND)=304.209 E(ANGL)=381.855 | | E(IMPR)=140.395 E(VDW )=13.995 E(CDIH)=44.383 E(NOE )=22.068 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1698.775 E(kin)=846.479 temperature=1055.682 | | Etotal =852.296 grad(E)=90.775 E(BOND)=269.454 E(ANGL)=416.511 | | E(IMPR)=96.678 E(VDW )=12.860 E(CDIH)=47.708 E(NOE )=9.085 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1728.716 E(kin)=791.911 temperature=987.628 | | Etotal =936.805 grad(E)=102.200 E(BOND)=315.859 E(ANGL)=427.015 | | E(IMPR)=125.640 E(VDW )=13.937 E(CDIH)=43.891 E(NOE )=10.462 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1689.938 E(kin)=826.059 temperature=1030.215 | | Etotal =863.879 grad(E)=99.858 E(BOND)=290.524 E(ANGL)=385.140 | | E(IMPR)=123.024 E(VDW )=12.750 E(CDIH)=35.843 E(NOE )=16.599 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1659.307 E(kin)=785.117 temperature=979.154 | | Etotal =874.190 grad(E)=96.539 E(BOND)=316.233 E(ANGL)=375.512 | | E(IMPR)=123.655 E(VDW )=13.022 E(CDIH)=30.161 E(NOE )=15.607 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1670.384 E(kin)=808.590 temperature=1008.428 | | Etotal =861.794 grad(E)=100.873 E(BOND)=274.189 E(ANGL)=398.720 | | E(IMPR)=122.938 E(VDW )=14.147 E(CDIH)=30.641 E(NOE )=21.159 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1691.735 E(kin)=801.474 temperature=999.554 | | Etotal =890.260 grad(E)=100.445 E(BOND)=283.360 E(ANGL)=401.732 | | E(IMPR)=129.534 E(VDW )=14.218 E(CDIH)=31.786 E(NOE )=29.629 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1715.113 E(kin)=815.418 temperature=1016.944 | | Etotal =899.694 grad(E)=100.975 E(BOND)=281.841 E(ANGL)=408.514 | | E(IMPR)=124.909 E(VDW )=14.220 E(CDIH)=35.115 E(NOE )=35.095 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1703.916 E(kin)=828.405 temperature=1033.141 | | Etotal =875.511 grad(E)=92.960 E(BOND)=268.879 E(ANGL)=418.001 | | E(IMPR)=106.608 E(VDW )=14.153 E(CDIH)=40.630 E(NOE )=27.242 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1716.249 E(kin)=851.934 temperature=1062.485 | | Etotal =864.315 grad(E)=98.700 E(BOND)=255.134 E(ANGL)=401.528 | | E(IMPR)=133.744 E(VDW )=14.531 E(CDIH)=36.548 E(NOE )=22.829 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1720.959 E(kin)=792.029 temperature=987.775 | | Etotal =928.930 grad(E)=101.324 E(BOND)=299.380 E(ANGL)=444.695 | | E(IMPR)=109.866 E(VDW )=15.508 E(CDIH)=32.841 E(NOE )=26.640 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1712.641 E(kin)=794.555 temperature=990.926 | | Etotal =918.086 grad(E)=99.218 E(BOND)=333.782 E(ANGL)=412.260 | | E(IMPR)=87.102 E(VDW )=15.215 E(CDIH)=38.192 E(NOE )=31.535 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1700.219 E(kin)=834.868 temperature=1041.202 | | Etotal =865.350 grad(E)=96.009 E(BOND)=283.766 E(ANGL)=417.669 | | E(IMPR)=96.024 E(VDW )=15.098 E(CDIH)=32.781 E(NOE )=20.012 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1665.922 E(kin)=807.801 temperature=1007.445 | | Etotal =858.121 grad(E)=95.289 E(BOND)=291.012 E(ANGL)=408.142 | | E(IMPR)=91.641 E(VDW )=15.797 E(CDIH)=26.911 E(NOE )=24.618 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1664.708 E(kin)=867.636 temperature=1082.068 | | Etotal =797.072 grad(E)=93.919 E(BOND)=291.285 E(ANGL)=376.230 | | E(IMPR)=73.766 E(VDW )=16.228 E(CDIH)=24.274 E(NOE )=15.290 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1675.419 E(kin)=814.217 temperature=1015.447 | | Etotal =861.201 grad(E)=96.331 E(BOND)=250.561 E(ANGL)=431.782 | | E(IMPR)=118.471 E(VDW )=15.592 E(CDIH)=25.830 E(NOE )=18.966 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1688.130 E(kin)=796.785 temperature=993.706 | | Etotal =891.345 grad(E)=92.837 E(BOND)=288.806 E(ANGL)=429.219 | | E(IMPR)=101.006 E(VDW )=16.241 E(CDIH)=30.263 E(NOE )=25.811 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1692.303 E(kin)=802.461 temperature=1000.785 | | Etotal =889.842 grad(E)=95.357 E(BOND)=284.688 E(ANGL)=421.270 | | E(IMPR)=119.485 E(VDW )=16.853 E(CDIH)=32.818 E(NOE )=14.728 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1691.114 E(kin)=788.434 temperature=983.291 | | Etotal =902.680 grad(E)=99.340 E(BOND)=303.302 E(ANGL)=408.361 | | E(IMPR)=119.409 E(VDW )=15.837 E(CDIH)=34.869 E(NOE )=20.900 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1691.000 E(kin)=828.350 temperature=1033.072 | | Etotal =862.650 grad(E)=93.496 E(BOND)=290.155 E(ANGL)=398.377 | | E(IMPR)=97.315 E(VDW )=16.300 E(CDIH)=37.850 E(NOE )=22.653 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1695.653 E(kin)=780.746 temperature=973.703 | | Etotal =914.907 grad(E)=92.989 E(BOND)=350.918 E(ANGL)=396.379 | | E(IMPR)=96.974 E(VDW )=16.096 E(CDIH)=35.273 E(NOE )=19.268 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1707.185 E(kin)=793.840 temperature=990.033 | | Etotal =913.345 grad(E)=97.620 E(BOND)=270.953 E(ANGL)=462.216 | | E(IMPR)=96.715 E(VDW )=14.547 E(CDIH)=35.362 E(NOE )=33.552 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1713.540 E(kin)=800.235 temperature=998.008 | | Etotal =913.306 grad(E)=96.985 E(BOND)=312.882 E(ANGL)=437.866 | | E(IMPR)=90.040 E(VDW )=15.024 E(CDIH)=34.350 E(NOE )=23.143 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1689.679 E(kin)=826.161 temperature=1030.343 | | Etotal =863.517 grad(E)=91.282 E(BOND)=292.692 E(ANGL)=417.335 | | E(IMPR)=90.481 E(VDW )=16.246 E(CDIH)=32.270 E(NOE )=14.493 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1698.446 E(kin)=762.194 temperature=950.566 | | Etotal =936.252 grad(E)=96.604 E(BOND)=349.637 E(ANGL)=424.851 | | E(IMPR)=89.618 E(VDW )=16.814 E(CDIH)=29.465 E(NOE )=25.867 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1705.995 E(kin)=802.828 temperature=1001.243 | | Etotal =903.166 grad(E)=97.590 E(BOND)=300.376 E(ANGL)=437.658 | | E(IMPR)=89.431 E(VDW )=16.739 E(CDIH)=30.804 E(NOE )=28.159 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1723.187 E(kin)=740.103 temperature=923.016 | | Etotal =983.084 grad(E)=100.112 E(BOND)=349.436 E(ANGL)=422.272 | | E(IMPR)=132.989 E(VDW )=16.249 E(CDIH)=32.210 E(NOE )=29.928 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1707.472 E(kin)=802.221 temperature=1000.485 | | Etotal =905.252 grad(E)=98.276 E(BOND)=362.805 E(ANGL)=369.716 | | E(IMPR)=103.518 E(VDW )=15.585 E(CDIH)=35.529 E(NOE )=18.099 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1695.629 E(kin)=818.411 temperature=1020.676 | | Etotal =877.218 grad(E)=97.475 E(BOND)=265.819 E(ANGL)=405.694 | | E(IMPR)=129.910 E(VDW )=14.576 E(CDIH)=39.387 E(NOE )=21.832 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1730.812 E(kin)=798.538 temperature=995.892 | | Etotal =932.274 grad(E)=100.697 E(BOND)=305.752 E(ANGL)=425.750 | | E(IMPR)=117.496 E(VDW )=14.887 E(CDIH)=43.146 E(NOE )=25.244 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1691.459 E(kin)=832.449 temperature=1038.185 | | Etotal =859.009 grad(E)=93.931 E(BOND)=304.605 E(ANGL)=358.233 | | E(IMPR)=115.174 E(VDW )=13.737 E(CDIH)=33.910 E(NOE )=33.350 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1685.334 E(kin)=792.208 temperature=987.997 | | Etotal =893.126 grad(E)=99.609 E(BOND)=318.407 E(ANGL)=398.632 | | E(IMPR)=115.198 E(VDW )=13.627 E(CDIH)=23.760 E(NOE )=23.501 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1672.424 E(kin)=816.982 temperature=1018.895 | | Etotal =855.442 grad(E)=93.401 E(BOND)=288.022 E(ANGL)=409.480 | | E(IMPR)=102.057 E(VDW )=14.367 E(CDIH)=22.865 E(NOE )=18.651 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1663.069 E(kin)=727.745 temperature=907.603 | | Etotal =935.324 grad(E)=96.935 E(BOND)=326.470 E(ANGL)=426.959 | | E(IMPR)=107.859 E(VDW )=16.045 E(CDIH)=27.710 E(NOE )=30.280 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1695.625 E(kin)=825.143 temperature=1029.073 | | Etotal =870.481 grad(E)=97.819 E(BOND)=282.121 E(ANGL)=404.157 | | E(IMPR)=113.520 E(VDW )=18.387 E(CDIH)=30.825 E(NOE )=21.473 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1695.502 E(kin)=802.742 temperature=1001.135 | | Etotal =892.760 grad(E)=94.011 E(BOND)=297.511 E(ANGL)=396.359 | | E(IMPR)=123.439 E(VDW )=18.114 E(CDIH)=34.269 E(NOE )=23.068 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1682.110 E(kin)=839.226 temperature=1046.636 | | Etotal =842.885 grad(E)=91.618 E(BOND)=293.587 E(ANGL)=327.832 | | E(IMPR)=140.879 E(VDW )=17.513 E(CDIH)=38.631 E(NOE )=24.442 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1715.819 E(kin)=824.523 temperature=1028.300 | | Etotal =891.296 grad(E)=92.948 E(BOND)=315.514 E(ANGL)=373.272 | | E(IMPR)=113.046 E(VDW )=15.631 E(CDIH)=43.232 E(NOE )=30.601 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1705.247 E(kin)=812.814 temperature=1013.697 | | Etotal =892.432 grad(E)=96.597 E(BOND)=290.311 E(ANGL)=432.287 | | E(IMPR)=104.541 E(VDW )=15.228 E(CDIH)=38.060 E(NOE )=12.005 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1658.157 E(kin)=772.072 temperature=962.886 | | Etotal =886.085 grad(E)=91.234 E(BOND)=304.575 E(ANGL)=413.300 | | E(IMPR)=107.347 E(VDW )=15.958 E(CDIH)=31.315 E(NOE )=13.591 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1688.640 E(kin)=808.576 temperature=1008.411 | | Etotal =880.065 grad(E)=97.171 E(BOND)=318.283 E(ANGL)=351.436 | | E(IMPR)=141.398 E(VDW )=16.538 E(CDIH)=30.635 E(NOE )=21.775 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1691.510 E(kin)=787.554 temperature=982.194 | | Etotal =903.956 grad(E)=98.838 E(BOND)=301.962 E(ANGL)=404.966 | | E(IMPR)=123.297 E(VDW )=18.657 E(CDIH)=34.343 E(NOE )=20.733 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1676.236 E(kin)=821.485 temperature=1024.511 | | Etotal =854.751 grad(E)=96.247 E(BOND)=292.182 E(ANGL)=365.136 | | E(IMPR)=120.751 E(VDW )=18.297 E(CDIH)=27.510 E(NOE )=30.875 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1692.108 E(kin)=767.879 temperature=957.657 | | Etotal =924.228 grad(E)=102.189 E(BOND)=309.058 E(ANGL)=414.818 | | E(IMPR)=126.929 E(VDW )=20.586 E(CDIH)=32.246 E(NOE )=20.592 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1690.785 E(kin)=803.483 temperature=1002.059 | | Etotal =887.303 grad(E)=96.649 E(BOND)=328.637 E(ANGL)=379.986 | | E(IMPR)=104.951 E(VDW )=21.210 E(CDIH)=35.978 E(NOE )=16.541 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1708.752 E(kin)=779.227 temperature=971.809 | | Etotal =929.525 grad(E)=99.235 E(BOND)=330.969 E(ANGL)=391.577 | | E(IMPR)=127.160 E(VDW )=20.907 E(CDIH)=35.598 E(NOE )=23.314 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1702.397 E(kin)=853.319 temperature=1064.212 | | Etotal =849.078 grad(E)=95.895 E(BOND)=259.067 E(ANGL)=409.637 | | E(IMPR)=93.743 E(VDW )=21.658 E(CDIH)=40.104 E(NOE )=24.868 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1705.020 E(kin)=840.625 temperature=1048.381 | | Etotal =864.395 grad(E)=94.853 E(BOND)=263.444 E(ANGL)=417.759 | | E(IMPR)=101.329 E(VDW )=20.779 E(CDIH)=34.354 E(NOE )=26.731 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1692.413 E(kin)=807.007 temperature=1006.454 | | Etotal =885.406 grad(E)=95.446 E(BOND)=302.610 E(ANGL)=414.558 | | E(IMPR)=90.681 E(VDW )=17.836 E(CDIH)=29.805 E(NOE )=29.917 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1690.879 E(kin)=776.721 temperature=968.684 | | Etotal =914.157 grad(E)=97.382 E(BOND)=334.216 E(ANGL)=403.022 | | E(IMPR)=93.972 E(VDW )=16.460 E(CDIH)=27.920 E(NOE )=38.569 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1699.091 E(kin)=796.739 temperature=993.649 | | Etotal =902.353 grad(E)=94.400 E(BOND)=334.416 E(ANGL)=391.420 | | E(IMPR)=100.304 E(VDW )=17.558 E(CDIH)=33.672 E(NOE )=24.982 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1721.213 E(kin)=760.021 temperature=947.857 | | Etotal =961.191 grad(E)=102.477 E(BOND)=322.449 E(ANGL)=471.398 | | E(IMPR)=95.730 E(VDW )=18.787 E(CDIH)=30.133 E(NOE )=22.694 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1671.606 E(kin)=811.040 temperature=1011.484 | | Etotal =860.565 grad(E)=93.567 E(BOND)=317.341 E(ANGL)=369.461 | | E(IMPR)=100.575 E(VDW )=19.193 E(CDIH)=26.457 E(NOE )=27.539 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1665.818 E(kin)=854.672 temperature=1065.899 | | Etotal =811.147 grad(E)=89.051 E(BOND)=282.258 E(ANGL)=381.213 | | E(IMPR)=89.407 E(VDW )=19.155 E(CDIH)=29.028 E(NOE )=10.086 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1680.969 E(kin)=824.818 temperature=1028.668 | | Etotal =856.150 grad(E)=95.374 E(BOND)=293.632 E(ANGL)=385.443 | | E(IMPR)=104.059 E(VDW )=19.197 E(CDIH)=31.007 E(NOE )=22.813 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1678.740 E(kin)=778.375 temperature=970.746 | | Etotal =900.365 grad(E)=97.579 E(BOND)=306.615 E(ANGL)=423.095 | | E(IMPR)=93.673 E(VDW )=18.036 E(CDIH)=36.933 E(NOE )=22.013 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1705.519 E(kin)=808.504 temperature=1008.321 | | Etotal =897.016 grad(E)=101.274 E(BOND)=303.534 E(ANGL)=397.504 | | E(IMPR)=123.414 E(VDW )=17.352 E(CDIH)=37.755 E(NOE )=17.457 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1684.342 E(kin)=806.164 temperature=1005.403 | | Etotal =878.178 grad(E)=100.960 E(BOND)=290.177 E(ANGL)=385.398 | | E(IMPR)=139.126 E(VDW )=17.510 E(CDIH)=28.115 E(NOE )=17.852 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1702.181 E(kin)=793.537 temperature=989.655 | | Etotal =908.645 grad(E)=99.276 E(BOND)=296.741 E(ANGL)=448.106 | | E(IMPR)=87.701 E(VDW )=16.906 E(CDIH)=29.518 E(NOE )=29.673 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1690.592 E(kin)=807.936 temperature=1007.614 | | Etotal =882.656 grad(E)=96.956 E(BOND)=307.940 E(ANGL)=389.272 | | E(IMPR)=108.033 E(VDW )=18.269 E(CDIH)=33.652 E(NOE )=25.491 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1685.421 E(kin)=805.457 temperature=1004.522 | | Etotal =879.964 grad(E)=94.702 E(BOND)=350.657 E(ANGL)=368.002 | | E(IMPR)=91.850 E(VDW )=18.242 E(CDIH)=29.913 E(NOE )=21.300 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1680.086 E(kin)=814.959 temperature=1016.372 | | Etotal =865.126 grad(E)=94.205 E(BOND)=324.090 E(ANGL)=365.321 | | E(IMPR)=99.085 E(VDW )=17.121 E(CDIH)=35.759 E(NOE )=23.751 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1688.814 E(kin)=811.986 temperature=1012.664 | | Etotal =876.827 grad(E)=100.557 E(BOND)=291.439 E(ANGL)=405.076 | | E(IMPR)=105.224 E(VDW )=16.496 E(CDIH)=31.496 E(NOE )=27.096 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1695.675 E(kin)=786.488 temperature=980.865 | | Etotal =909.186 grad(E)=100.284 E(BOND)=279.859 E(ANGL)=412.762 | | E(IMPR)=130.550 E(VDW )=16.243 E(CDIH)=33.903 E(NOE )=35.870 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1727.307 E(kin)=806.185 temperature=1005.429 | | Etotal =921.123 grad(E)=98.362 E(BOND)=285.782 E(ANGL)=427.348 | | E(IMPR)=133.790 E(VDW )=14.777 E(CDIH)=37.329 E(NOE )=22.096 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1697.979 E(kin)=813.819 temperature=1014.950 | | Etotal =884.160 grad(E)=98.318 E(BOND)=262.408 E(ANGL)=412.470 | | E(IMPR)=142.166 E(VDW )=14.005 E(CDIH)=28.577 E(NOE )=24.534 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1690.606 E(kin)=812.704 temperature=1013.559 | | Etotal =877.902 grad(E)=97.706 E(BOND)=246.968 E(ANGL)=422.691 | | E(IMPR)=143.217 E(VDW )=14.185 E(CDIH)=26.298 E(NOE )=24.543 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1695.713 E(kin)=819.741 temperature=1022.336 | | Etotal =875.972 grad(E)=103.729 E(BOND)=274.860 E(ANGL)=375.935 | | E(IMPR)=153.991 E(VDW )=16.352 E(CDIH)=31.366 E(NOE )=23.469 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1692.915 E(kin)=766.741 temperature=956.237 | | Etotal =926.174 grad(E)=101.984 E(BOND)=321.681 E(ANGL)=414.700 | | E(IMPR)=118.043 E(VDW )=16.730 E(CDIH)=31.321 E(NOE )=23.700 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2776.772 E(kin)=806.458 temperature=1005.770 | | Etotal =1970.313 grad(E)=121.827 E(BOND)=307.258 E(ANGL)=391.355 | | E(IMPR)=140.601 E(VDW )=11.450 E(CDIH)=1100.440 E(NOE )=19.210 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1636.096 E(kin)=773.935 temperature=965.209 | | Etotal =862.161 grad(E)=82.439 E(BOND)=268.576 E(ANGL)=355.189 | | E(IMPR)=111.989 E(VDW )=27.583 E(CDIH)=41.857 E(NOE )=56.967 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01601 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1646.167 E(kin)=773.935 temperature=965.209 | | Etotal =872.232 grad(E)=82.440 E(BOND)=268.576 E(ANGL)=355.189 | | E(IMPR)=111.989 E(VDW )=37.654 E(CDIH)=41.857 E(NOE )=56.967 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1477.760 E(kin)=711.460 temperature=887.294 | | Etotal =766.300 grad(E)=78.724 E(BOND)=217.429 E(ANGL)=388.276 | | E(IMPR)=72.531 E(VDW )=9.584 E(CDIH)=37.872 E(NOE )=40.608 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985882 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1480.587 E(kin)=711.460 temperature=887.294 | | Etotal =769.127 grad(E)=78.723 E(BOND)=217.429 E(ANGL)=388.276 | | E(IMPR)=72.531 E(VDW )=12.410 E(CDIH)=37.872 E(NOE )=40.608 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1440.651 E(kin)=682.843 temperature=851.604 | | Etotal =757.808 grad(E)=79.658 E(BOND)=208.749 E(ANGL)=365.182 | | E(IMPR)=83.111 E(VDW )=15.161 E(CDIH)=18.913 E(NOE )=66.692 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00189 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1445.580 E(kin)=682.843 temperature=851.604 | | Etotal =762.737 grad(E)=79.659 E(BOND)=208.749 E(ANGL)=365.182 | | E(IMPR)=83.111 E(VDW )=20.090 E(CDIH)=18.913 E(NOE )=66.692 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1353.961 E(kin)=618.250 temperature=771.047 | | Etotal =735.711 grad(E)=77.944 E(BOND)=168.629 E(ANGL)=355.870 | | E(IMPR)=109.475 E(VDW )=28.213 E(CDIH)=16.128 E(NOE )=57.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963809 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1363.530 E(kin)=618.250 temperature=771.047 | | Etotal =745.280 grad(E)=77.950 E(BOND)=168.629 E(ANGL)=355.870 | | E(IMPR)=109.475 E(VDW )=37.782 E(CDIH)=16.128 E(NOE )=57.396 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1291.136 E(kin)=594.708 temperature=741.686 | | Etotal =696.428 grad(E)=76.628 E(BOND)=226.169 E(ANGL)=269.774 | | E(IMPR)=68.909 E(VDW )=29.762 E(CDIH)=54.029 E(NOE )=47.785 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988915 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1300.933 E(kin)=594.708 temperature=741.686 | | Etotal =706.226 grad(E)=76.635 E(BOND)=226.169 E(ANGL)=269.774 | | E(IMPR)=68.909 E(VDW )=39.560 E(CDIH)=54.029 E(NOE )=47.785 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1243.860 E(kin)=555.140 temperature=692.340 | | Etotal =688.720 grad(E)=75.787 E(BOND)=189.599 E(ANGL)=298.031 | | E(IMPR)=79.545 E(VDW )=32.605 E(CDIH)=26.640 E(NOE )=62.300 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989057 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1253.974 E(kin)=555.140 temperature=692.340 | | Etotal =698.834 grad(E)=75.775 E(BOND)=189.599 E(ANGL)=298.031 | | E(IMPR)=79.545 E(VDW )=42.719 E(CDIH)=26.640 E(NOE )=62.300 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1129.350 E(kin)=494.542 temperature=616.766 | | Etotal =634.808 grad(E)=75.108 E(BOND)=187.235 E(ANGL)=264.950 | | E(IMPR)=68.765 E(VDW )=26.342 E(CDIH)=29.458 E(NOE )=58.057 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948870 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1136.549 E(kin)=494.542 temperature=616.766 | | Etotal =642.007 grad(E)=75.119 E(BOND)=187.235 E(ANGL)=264.950 | | E(IMPR)=68.765 E(VDW )=33.541 E(CDIH)=29.458 E(NOE )=58.057 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1073.584 E(kin)=477.101 temperature=595.014 | | Etotal =596.483 grad(E)=75.208 E(BOND)=160.444 E(ANGL)=263.399 | | E(IMPR)=72.984 E(VDW )=18.687 E(CDIH)=31.879 E(NOE )=49.091 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991691 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1077.934 E(kin)=477.101 temperature=595.014 | | Etotal =600.832 grad(E)=75.204 E(BOND)=160.444 E(ANGL)=263.399 | | E(IMPR)=72.984 E(VDW )=23.036 E(CDIH)=31.879 E(NOE )=49.091 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1026.732 E(kin)=428.189 temperature=534.013 | | Etotal =598.543 grad(E)=72.932 E(BOND)=161.401 E(ANGL)=279.263 | | E(IMPR)=54.932 E(VDW )=36.873 E(CDIH)=14.917 E(NOE )=51.157 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970933 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1036.990 E(kin)=428.189 temperature=534.013 | | Etotal =608.801 grad(E)=72.938 E(BOND)=161.401 E(ANGL)=279.263 | | E(IMPR)=54.932 E(VDW )=47.130 E(CDIH)=14.917 E(NOE )=51.157 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=918.795 E(kin)=413.492 temperature=515.684 | | Etotal =505.303 grad(E)=63.015 E(BOND)=135.589 E(ANGL)=208.759 | | E(IMPR)=50.000 E(VDW )=31.869 E(CDIH)=14.826 E(NOE )=64.260 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03137 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=926.679 E(kin)=413.492 temperature=515.684 | | Etotal =513.187 grad(E)=63.039 E(BOND)=135.589 E(ANGL)=208.759 | | E(IMPR)=50.000 E(VDW )=39.752 E(CDIH)=14.826 E(NOE )=64.260 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=831.492 E(kin)=362.956 temperature=452.658 | | Etotal =468.536 grad(E)=61.123 E(BOND)=124.652 E(ANGL)=183.941 | | E(IMPR)=55.740 E(VDW )=27.122 E(CDIH)=22.607 E(NOE )=54.474 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00591 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=836.737 E(kin)=362.956 temperature=452.658 | | Etotal =473.781 grad(E)=61.149 E(BOND)=124.652 E(ANGL)=183.941 | | E(IMPR)=55.740 E(VDW )=32.367 E(CDIH)=22.607 E(NOE )=54.474 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=760.216 E(kin)=325.046 temperature=405.379 | | Etotal =435.171 grad(E)=62.284 E(BOND)=104.308 E(ANGL)=191.934 | | E(IMPR)=45.149 E(VDW )=24.682 E(CDIH)=19.814 E(NOE )=49.283 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01345 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=764.313 E(kin)=325.046 temperature=405.379 | | Etotal =439.268 grad(E)=62.307 E(BOND)=104.308 E(ANGL)=191.934 | | E(IMPR)=45.149 E(VDW )=28.779 E(CDIH)=19.814 E(NOE )=49.283 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=675.388 E(kin)=269.518 temperature=336.128 | | Etotal =405.870 grad(E)=57.766 E(BOND)=97.696 E(ANGL)=163.126 | | E(IMPR)=43.020 E(VDW )=28.984 E(CDIH)=19.557 E(NOE )=53.488 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.960367 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=680.259 E(kin)=269.518 temperature=336.128 | | Etotal =410.741 grad(E)=57.798 E(BOND)=97.696 E(ANGL)=163.126 | | E(IMPR)=43.020 E(VDW )=33.855 E(CDIH)=19.557 E(NOE )=53.488 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=603.818 E(kin)=256.733 temperature=320.183 | | Etotal =347.085 grad(E)=54.289 E(BOND)=91.134 E(ANGL)=129.849 | | E(IMPR)=32.819 E(VDW )=23.954 E(CDIH)=11.871 E(NOE )=57.459 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06728 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=606.607 E(kin)=256.733 temperature=320.183 | | Etotal =349.874 grad(E)=54.321 E(BOND)=91.134 E(ANGL)=129.849 | | E(IMPR)=32.819 E(VDW )=26.742 E(CDIH)=11.871 E(NOE )=57.459 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=523.256 E(kin)=208.861 temperature=260.480 | | Etotal =314.395 grad(E)=51.023 E(BOND)=75.429 E(ANGL)=116.138 | | E(IMPR)=31.551 E(VDW )=16.997 E(CDIH)=10.242 E(NOE )=64.038 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04192 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=523.780 E(kin)=208.861 temperature=260.480 | | Etotal =314.918 grad(E)=51.017 E(BOND)=75.429 E(ANGL)=116.138 | | E(IMPR)=31.551 E(VDW )=17.521 E(CDIH)=10.242 E(NOE )=64.038 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=435.629 E(kin)=165.014 temperature=205.796 | | Etotal =270.616 grad(E)=47.120 E(BOND)=61.720 E(ANGL)=91.316 | | E(IMPR)=32.282 E(VDW )=8.697 E(CDIH)=10.454 E(NOE )=66.147 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02898 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=434.443 E(kin)=165.014 temperature=205.796 | | Etotal =269.429 grad(E)=47.159 E(BOND)=61.720 E(ANGL)=91.316 | | E(IMPR)=32.282 E(VDW )=7.511 E(CDIH)=10.454 E(NOE )=66.147 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.579 E(kin)=117.721 temperature=146.815 | | Etotal =226.859 grad(E)=41.827 E(BOND)=48.786 E(ANGL)=83.474 | | E(IMPR)=17.061 E(VDW )=7.489 E(CDIH)=11.122 E(NOE )=58.926 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978764 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=343.477 E(kin)=117.721 temperature=146.815 | | Etotal =225.757 grad(E)=41.846 E(BOND)=48.786 E(ANGL)=83.474 | | E(IMPR)=17.061 E(VDW )=6.387 E(CDIH)=11.122 E(NOE )=58.926 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.755 E(kin)=78.835 temperature=98.319 | | Etotal =183.920 grad(E)=34.178 E(BOND)=34.199 E(ANGL)=59.927 | | E(IMPR)=12.131 E(VDW )=3.473 E(CDIH)=14.488 E(NOE )=59.701 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983186 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =129.357 grad(E)=3.129 E(BOND)=5.118 E(ANGL)=21.441 | | E(IMPR)=4.132 E(VDW )=27.544 E(CDIH)=12.626 E(NOE )=58.496 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =124.492 grad(E)=1.609 E(BOND)=4.759 E(ANGL)=20.667 | | E(IMPR)=3.716 E(VDW )=24.643 E(CDIH)=11.386 E(NOE )=59.322 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =122.121 grad(E)=1.634 E(BOND)=4.505 E(ANGL)=20.459 | | E(IMPR)=3.639 E(VDW )=22.862 E(CDIH)=11.260 E(NOE )=59.395 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =119.962 grad(E)=1.418 E(BOND)=4.690 E(ANGL)=20.820 | | E(IMPR)=3.532 E(VDW )=21.096 E(CDIH)=11.099 E(NOE )=58.724 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.598 grad(E)=1.336 E(BOND)=4.696 E(ANGL)=20.530 | | E(IMPR)=3.468 E(VDW )=20.529 E(CDIH)=10.972 E(NOE )=58.401 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =117.424 grad(E)=0.944 E(BOND)=4.281 E(ANGL)=20.149 | | E(IMPR)=3.386 E(VDW )=20.026 E(CDIH)=10.554 E(NOE )=59.028 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =116.632 grad(E)=0.858 E(BOND)=3.993 E(ANGL)=19.596 | | E(IMPR)=3.518 E(VDW )=19.454 E(CDIH)=10.263 E(NOE )=59.806 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.931 grad(E)=0.790 E(BOND)=3.727 E(ANGL)=19.315 | | E(IMPR)=3.315 E(VDW )=19.140 E(CDIH)=10.298 E(NOE )=60.137 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =115.292 grad(E)=1.040 E(BOND)=3.841 E(ANGL)=19.047 | | E(IMPR)=3.338 E(VDW )=19.011 E(CDIH)=10.651 E(NOE )=59.405 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =114.445 grad(E)=0.995 E(BOND)=4.169 E(ANGL)=19.199 | | E(IMPR)=3.367 E(VDW )=18.721 E(CDIH)=10.617 E(NOE )=58.372 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =113.871 grad(E)=0.702 E(BOND)=4.045 E(ANGL)=19.038 | | E(IMPR)=3.386 E(VDW )=18.639 E(CDIH)=10.386 E(NOE )=58.378 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =113.402 grad(E)=0.606 E(BOND)=3.877 E(ANGL)=19.186 | | E(IMPR)=3.502 E(VDW )=18.272 E(CDIH)=10.529 E(NOE )=58.037 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =112.925 grad(E)=0.681 E(BOND)=3.796 E(ANGL)=19.329 | | E(IMPR)=3.527 E(VDW )=18.455 E(CDIH)=10.829 E(NOE )=56.988 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =112.584 grad(E)=0.762 E(BOND)=3.866 E(ANGL)=19.339 | | E(IMPR)=3.545 E(VDW )=18.452 E(CDIH)=10.811 E(NOE )=56.571 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =112.391 grad(E)=0.427 E(BOND)=3.913 E(ANGL)=19.248 | | E(IMPR)=3.507 E(VDW )=18.425 E(CDIH)=10.849 E(NOE )=56.449 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =112.136 grad(E)=0.599 E(BOND)=3.839 E(ANGL)=19.281 | | E(IMPR)=3.496 E(VDW )=18.107 E(CDIH)=10.692 E(NOE )=56.721 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.930 grad(E)=0.525 E(BOND)=3.786 E(ANGL)=19.001 | | E(IMPR)=3.434 E(VDW )=18.000 E(CDIH)=10.804 E(NOE )=56.905 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =111.711 grad(E)=0.329 E(BOND)=3.828 E(ANGL)=19.042 | | E(IMPR)=3.467 E(VDW )=17.812 E(CDIH)=11.027 E(NOE )=56.534 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =111.594 grad(E)=0.300 E(BOND)=3.797 E(ANGL)=18.814 | | E(IMPR)=3.350 E(VDW )=17.758 E(CDIH)=11.120 E(NOE )=56.754 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.482 grad(E)=0.522 E(BOND)=3.786 E(ANGL)=18.870 | | E(IMPR)=3.385 E(VDW )=17.528 E(CDIH)=11.044 E(NOE )=56.870 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =111.363 grad(E)=0.387 E(BOND)=3.793 E(ANGL)=18.757 | | E(IMPR)=3.356 E(VDW )=17.578 E(CDIH)=11.119 E(NOE )=56.760 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =111.241 grad(E)=0.361 E(BOND)=3.803 E(ANGL)=18.777 | | E(IMPR)=3.347 E(VDW )=17.591 E(CDIH)=11.344 E(NOE )=56.378 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =111.152 grad(E)=0.343 E(BOND)=3.804 E(ANGL)=18.770 | | E(IMPR)=3.332 E(VDW )=17.599 E(CDIH)=11.546 E(NOE )=56.101 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.996 grad(E)=0.433 E(BOND)=3.830 E(ANGL)=18.665 | | E(IMPR)=3.372 E(VDW )=17.465 E(CDIH)=11.478 E(NOE )=56.186 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.822 grad(E)=0.429 E(BOND)=3.868 E(ANGL)=18.682 | | E(IMPR)=3.380 E(VDW )=17.350 E(CDIH)=11.403 E(NOE )=56.138 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =110.684 grad(E)=0.361 E(BOND)=3.822 E(ANGL)=18.603 | | E(IMPR)=3.403 E(VDW )=17.197 E(CDIH)=11.592 E(NOE )=56.067 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.587 grad(E)=0.311 E(BOND)=3.801 E(ANGL)=18.656 | | E(IMPR)=3.369 E(VDW )=17.173 E(CDIH)=11.653 E(NOE )=55.934 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =110.534 grad(E)=0.135 E(BOND)=3.802 E(ANGL)=18.616 | | E(IMPR)=3.341 E(VDW )=17.179 E(CDIH)=11.606 E(NOE )=55.990 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.456 grad(E)=0.253 E(BOND)=3.797 E(ANGL)=18.558 | | E(IMPR)=3.343 E(VDW )=17.034 E(CDIH)=11.332 E(NOE )=56.392 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.410 grad(E)=0.272 E(BOND)=3.768 E(ANGL)=18.601 | | E(IMPR)=3.340 E(VDW )=16.989 E(CDIH)=11.365 E(NOE )=56.347 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.381 grad(E)=0.200 E(BOND)=3.738 E(ANGL)=18.621 | | E(IMPR)=3.290 E(VDW )=16.934 E(CDIH)=11.405 E(NOE )=56.394 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.337 grad(E)=0.255 E(BOND)=3.784 E(ANGL)=18.509 | | E(IMPR)=3.301 E(VDW )=16.919 E(CDIH)=11.406 E(NOE )=56.418 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =110.298 grad(E)=0.237 E(BOND)=3.775 E(ANGL)=18.462 | | E(IMPR)=3.329 E(VDW )=16.838 E(CDIH)=11.325 E(NOE )=56.570 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.248 grad(E)=0.216 E(BOND)=3.709 E(ANGL)=18.468 | | E(IMPR)=3.293 E(VDW )=16.829 E(CDIH)=11.176 E(NOE )=56.774 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.188 grad(E)=0.281 E(BOND)=3.700 E(ANGL)=18.595 | | E(IMPR)=3.285 E(VDW )=16.886 E(CDIH)=11.074 E(NOE )=56.647 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =110.110 grad(E)=0.306 E(BOND)=3.639 E(ANGL)=18.588 | | E(IMPR)=3.275 E(VDW )=16.820 E(CDIH)=11.251 E(NOE )=56.536 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =110.053 grad(E)=0.235 E(BOND)=3.639 E(ANGL)=18.615 | | E(IMPR)=3.233 E(VDW )=16.682 E(CDIH)=11.334 E(NOE )=56.550 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =110.004 grad(E)=0.213 E(BOND)=3.709 E(ANGL)=18.405 | | E(IMPR)=3.266 E(VDW )=16.775 E(CDIH)=11.307 E(NOE )=56.541 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =109.968 grad(E)=0.197 E(BOND)=3.722 E(ANGL)=18.413 | | E(IMPR)=3.287 E(VDW )=16.738 E(CDIH)=11.330 E(NOE )=56.478 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.922 grad(E)=0.369 E(BOND)=3.653 E(ANGL)=18.329 | | E(IMPR)=3.247 E(VDW )=16.752 E(CDIH)=11.473 E(NOE )=56.468 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.079 E(NOE)= 41.456 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.831215E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.259 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.806 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.994 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.768 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.801 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.80116 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.366474E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.493 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.492567 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.386 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.386108 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_35.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_35.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 36.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.151743447E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.09684 0.17715 0.28072 ang. mom. [amu A/ps] : 8441.02308 -85082.53398 33196.35807 kin. ener. [Kcal/mol] : 3.84343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1553.874 E(kin)=774.345 temperature=965.721 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1975.699 E(kin)=812.385 temperature=1013.162 | | Etotal =1163.315 grad(E)=60.061 E(BOND)=223.041 E(ANGL)=388.140 | | E(IMPR)=81.766 E(VDW )=11.982 E(CDIH)=159.977 E(NOE )=298.408 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1869.222 E(kin)=823.962 temperature=1027.599 | | Etotal =1045.261 grad(E)=58.837 E(BOND)=208.572 E(ANGL)=363.736 | | E(IMPR)=77.366 E(VDW )=14.035 E(CDIH)=118.137 E(NOE )=263.414 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1738.643 E(kin)=802.109 temperature=1000.346 | | Etotal =936.534 grad(E)=58.425 E(BOND)=216.639 E(ANGL)=361.589 | | E(IMPR)=76.525 E(VDW )=19.073 E(CDIH)=106.297 E(NOE )=156.411 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1726.960 E(kin)=770.211 temperature=960.565 | | Etotal =956.749 grad(E)=55.956 E(BOND)=214.271 E(ANGL)=351.459 | | E(IMPR)=86.489 E(VDW )=22.060 E(CDIH)=114.136 E(NOE )=168.333 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1792.462 E(kin)=821.963 temperature=1025.107 | | Etotal =970.498 grad(E)=58.431 E(BOND)=241.159 E(ANGL)=324.448 | | E(IMPR)=94.418 E(VDW )=22.084 E(CDIH)=114.868 E(NOE )=173.522 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1686.770 E(kin)=815.413 temperature=1016.939 | | Etotal =871.357 grad(E)=56.636 E(BOND)=203.208 E(ANGL)=332.988 | | E(IMPR)=67.476 E(VDW )=20.905 E(CDIH)=92.808 E(NOE )=153.972 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1682.522 E(kin)=798.045 temperature=995.278 | | Etotal =884.477 grad(E)=54.136 E(BOND)=196.211 E(ANGL)=371.018 | | E(IMPR)=70.244 E(VDW )=21.481 E(CDIH)=86.459 E(NOE )=139.065 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1706.327 E(kin)=783.016 temperature=976.534 | | Etotal =923.311 grad(E)=57.303 E(BOND)=218.037 E(ANGL)=350.696 | | E(IMPR)=86.931 E(VDW )=22.178 E(CDIH)=94.714 E(NOE )=150.756 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1749.710 E(kin)=785.742 temperature=979.934 | | Etotal =963.969 grad(E)=57.465 E(BOND)=211.050 E(ANGL)=393.410 | | E(IMPR)=94.441 E(VDW )=27.520 E(CDIH)=91.271 E(NOE )=146.276 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1689.962 E(kin)=773.620 temperature=964.816 | | Etotal =916.342 grad(E)=56.603 E(BOND)=205.123 E(ANGL)=377.919 | | E(IMPR)=112.625 E(VDW )=26.945 E(CDIH)=73.139 E(NOE )=120.590 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1652.629 E(kin)=828.229 temperature=1032.921 | | Etotal =824.401 grad(E)=53.793 E(BOND)=188.148 E(ANGL)=317.759 | | E(IMPR)=110.026 E(VDW )=28.039 E(CDIH)=61.326 E(NOE )=119.103 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1688.441 E(kin)=726.015 temperature=905.445 | | Etotal =962.427 grad(E)=59.233 E(BOND)=213.058 E(ANGL)=397.992 | | E(IMPR)=103.872 E(VDW )=25.671 E(CDIH)=76.346 E(NOE )=145.487 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1687.741 E(kin)=756.459 temperature=943.414 | | Etotal =931.282 grad(E)=59.055 E(BOND)=219.851 E(ANGL)=381.759 | | E(IMPR)=89.078 E(VDW )=25.412 E(CDIH)=94.161 E(NOE )=121.021 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1663.666 E(kin)=775.709 temperature=967.421 | | Etotal =887.957 grad(E)=55.854 E(BOND)=220.191 E(ANGL)=359.298 | | E(IMPR)=78.066 E(VDW )=22.850 E(CDIH)=73.559 E(NOE )=133.993 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1655.830 E(kin)=791.816 temperature=987.509 | | Etotal =864.013 grad(E)=57.608 E(BOND)=216.449 E(ANGL)=321.170 | | E(IMPR)=81.743 E(VDW )=20.227 E(CDIH)=88.923 E(NOE )=135.501 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1634.690 E(kin)=808.686 temperature=1008.548 | | Etotal =826.004 grad(E)=55.620 E(BOND)=190.746 E(ANGL)=327.023 | | E(IMPR)=72.187 E(VDW )=19.523 E(CDIH)=100.987 E(NOE )=115.537 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1701.077 E(kin)=801.419 temperature=999.486 | | Etotal =899.658 grad(E)=58.671 E(BOND)=194.341 E(ANGL)=388.667 | | E(IMPR)=76.365 E(VDW )=19.907 E(CDIH)=120.719 E(NOE )=99.659 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1717.294 E(kin)=828.235 temperature=1032.929 | | Etotal =889.058 grad(E)=56.127 E(BOND)=214.131 E(ANGL)=341.781 | | E(IMPR)=87.973 E(VDW )=18.556 E(CDIH)=119.421 E(NOE )=107.196 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1689.252 E(kin)=759.871 temperature=947.669 | | Etotal =929.382 grad(E)=57.894 E(BOND)=240.580 E(ANGL)=365.086 | | E(IMPR)=78.415 E(VDW )=17.911 E(CDIH)=120.583 E(NOE )=106.806 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1688.264 E(kin)=791.699 temperature=987.363 | | Etotal =896.566 grad(E)=58.278 E(BOND)=225.709 E(ANGL)=361.125 | | E(IMPR)=82.238 E(VDW )=18.367 E(CDIH)=112.783 E(NOE )=96.344 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1675.067 E(kin)=806.043 temperature=1005.252 | | Etotal =869.024 grad(E)=60.230 E(BOND)=214.217 E(ANGL)=385.104 | | E(IMPR)=63.310 E(VDW )=18.543 E(CDIH)=111.883 E(NOE )=75.968 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1641.284 E(kin)=836.208 temperature=1042.872 | | Etotal =805.077 grad(E)=55.986 E(BOND)=210.790 E(ANGL)=370.158 | | E(IMPR)=59.240 E(VDW )=20.174 E(CDIH)=122.116 E(NOE )=22.599 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1671.066 E(kin)=784.881 temperature=978.860 | | Etotal =886.185 grad(E)=58.199 E(BOND)=202.203 E(ANGL)=446.519 | | E(IMPR)=64.335 E(VDW )=22.197 E(CDIH)=131.155 E(NOE )=19.777 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1709.463 E(kin)=799.105 temperature=996.599 | | Etotal =910.358 grad(E)=58.998 E(BOND)=220.881 E(ANGL)=399.221 | | E(IMPR)=92.950 E(VDW )=22.579 E(CDIH)=128.460 E(NOE )=46.267 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1652.867 E(kin)=777.489 temperature=969.642 | | Etotal =875.378 grad(E)=59.474 E(BOND)=212.633 E(ANGL)=399.568 | | E(IMPR)=70.807 E(VDW )=24.628 E(CDIH)=112.671 E(NOE )=55.071 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1649.676 E(kin)=767.690 temperature=957.421 | | Etotal =881.986 grad(E)=58.917 E(BOND)=218.326 E(ANGL)=404.221 | | E(IMPR)=111.639 E(VDW )=24.925 E(CDIH)=104.539 E(NOE )=18.337 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1637.211 E(kin)=814.560 temperature=1015.875 | | Etotal =822.651 grad(E)=58.059 E(BOND)=214.173 E(ANGL)=380.058 | | E(IMPR)=77.234 E(VDW )=22.695 E(CDIH)=100.150 E(NOE )=28.341 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1564.651 E(kin)=765.815 temperature=955.082 | | Etotal =798.836 grad(E)=55.066 E(BOND)=186.266 E(ANGL)=383.491 | | E(IMPR)=96.928 E(VDW )=21.280 E(CDIH)=86.003 E(NOE )=24.869 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1604.726 E(kin)=795.324 temperature=991.885 | | Etotal =809.402 grad(E)=56.615 E(BOND)=224.697 E(ANGL)=352.113 | | E(IMPR)=86.572 E(VDW )=20.892 E(CDIH)=78.555 E(NOE )=46.573 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1601.981 E(kin)=785.494 temperature=979.625 | | Etotal =816.486 grad(E)=58.141 E(BOND)=232.726 E(ANGL)=389.005 | | E(IMPR)=67.121 E(VDW )=23.427 E(CDIH)=86.899 E(NOE )=17.309 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1617.426 E(kin)=755.262 temperature=941.921 | | Etotal =862.164 grad(E)=56.638 E(BOND)=235.027 E(ANGL)=368.302 | | E(IMPR)=95.018 E(VDW )=26.518 E(CDIH)=101.996 E(NOE )=35.302 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1671.365 E(kin)=789.985 temperature=985.226 | | Etotal =881.380 grad(E)=58.713 E(BOND)=221.375 E(ANGL)=386.050 | | E(IMPR)=110.105 E(VDW )=28.603 E(CDIH)=91.278 E(NOE )=43.968 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1675.749 E(kin)=801.278 temperature=999.309 | | Etotal =874.471 grad(E)=57.531 E(BOND)=208.972 E(ANGL)=451.760 | | E(IMPR)=76.961 E(VDW )=30.715 E(CDIH)=81.806 E(NOE )=24.258 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1670.467 E(kin)=792.025 temperature=987.770 | | Etotal =878.442 grad(E)=58.741 E(BOND)=212.974 E(ANGL)=418.295 | | E(IMPR)=83.272 E(VDW )=34.424 E(CDIH)=75.595 E(NOE )=53.883 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1681.419 E(kin)=774.953 temperature=966.478 | | Etotal =906.466 grad(E)=57.878 E(BOND)=210.442 E(ANGL)=438.499 | | E(IMPR)=119.207 E(VDW )=35.027 E(CDIH)=79.996 E(NOE )=23.296 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1671.717 E(kin)=823.000 temperature=1026.400 | | Etotal =848.717 grad(E)=60.106 E(BOND)=229.914 E(ANGL)=394.317 | | E(IMPR)=96.228 E(VDW )=37.510 E(CDIH)=70.105 E(NOE )=20.643 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1643.753 E(kin)=837.470 temperature=1044.446 | | Etotal =806.284 grad(E)=57.396 E(BOND)=205.929 E(ANGL)=353.608 | | E(IMPR)=75.432 E(VDW )=36.478 E(CDIH)=72.458 E(NOE )=62.378 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1598.760 E(kin)=813.493 temperature=1014.544 | | Etotal =785.266 grad(E)=57.674 E(BOND)=202.321 E(ANGL)=377.099 | | E(IMPR)=70.413 E(VDW )=36.663 E(CDIH)=74.649 E(NOE )=24.122 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1605.316 E(kin)=811.808 temperature=1012.441 | | Etotal =793.508 grad(E)=58.087 E(BOND)=197.983 E(ANGL)=372.778 | | E(IMPR)=70.101 E(VDW )=40.368 E(CDIH)=87.311 E(NOE )=24.968 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1602.305 E(kin)=819.282 temperature=1021.763 | | Etotal =783.023 grad(E)=57.890 E(BOND)=195.490 E(ANGL)=345.770 | | E(IMPR)=97.832 E(VDW )=41.137 E(CDIH)=84.653 E(NOE )=18.141 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1636.111 E(kin)=798.431 temperature=995.760 | | Etotal =837.679 grad(E)=60.091 E(BOND)=204.839 E(ANGL)=384.154 | | E(IMPR)=82.488 E(VDW )=40.147 E(CDIH)=81.971 E(NOE )=44.079 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1668.365 E(kin)=789.518 temperature=984.643 | | Etotal =878.847 grad(E)=61.910 E(BOND)=249.839 E(ANGL)=358.175 | | E(IMPR)=94.929 E(VDW )=39.776 E(CDIH)=90.203 E(NOE )=45.925 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1671.154 E(kin)=823.906 temperature=1027.530 | | Etotal =847.248 grad(E)=59.155 E(BOND)=217.785 E(ANGL)=355.077 | | E(IMPR)=109.961 E(VDW )=41.240 E(CDIH)=90.139 E(NOE )=33.046 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1687.496 E(kin)=774.044 temperature=965.344 | | Etotal =913.452 grad(E)=61.743 E(BOND)=276.849 E(ANGL)=408.695 | | E(IMPR)=81.181 E(VDW )=42.279 E(CDIH)=72.435 E(NOE )=32.014 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1674.920 E(kin)=732.754 temperature=913.851 | | Etotal =942.166 grad(E)=65.119 E(BOND)=283.193 E(ANGL)=390.031 | | E(IMPR)=106.392 E(VDW )=39.808 E(CDIH)=57.903 E(NOE )=64.840 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1693.911 E(kin)=809.612 temperature=1009.704 | | Etotal =884.299 grad(E)=60.947 E(BOND)=259.058 E(ANGL)=367.387 | | E(IMPR)=88.507 E(VDW )=38.141 E(CDIH)=69.641 E(NOE )=61.565 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1661.786 E(kin)=835.696 temperature=1042.234 | | Etotal =826.091 grad(E)=60.139 E(BOND)=231.067 E(ANGL)=339.327 | | E(IMPR)=78.042 E(VDW )=37.709 E(CDIH)=75.936 E(NOE )=64.010 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1643.269 E(kin)=786.097 temperature=980.377 | | Etotal =857.172 grad(E)=61.090 E(BOND)=244.809 E(ANGL)=382.075 | | E(IMPR)=88.632 E(VDW )=38.148 E(CDIH)=67.222 E(NOE )=36.285 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1642.035 E(kin)=778.177 temperature=970.499 | | Etotal =863.859 grad(E)=64.082 E(BOND)=256.423 E(ANGL)=387.249 | | E(IMPR)=89.957 E(VDW )=37.530 E(CDIH)=63.579 E(NOE )=29.121 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1644.913 E(kin)=770.594 temperature=961.042 | | Etotal =874.319 grad(E)=63.297 E(BOND)=275.552 E(ANGL)=396.653 | | E(IMPR)=78.737 E(VDW )=38.032 E(CDIH)=69.799 E(NOE )=15.547 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1634.831 E(kin)=779.091 temperature=971.640 | | Etotal =855.739 grad(E)=61.576 E(BOND)=243.917 E(ANGL)=387.557 | | E(IMPR)=94.403 E(VDW )=37.815 E(CDIH)=64.926 E(NOE )=27.123 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1622.280 E(kin)=798.298 temperature=995.593 | | Etotal =823.982 grad(E)=62.087 E(BOND)=225.602 E(ANGL)=361.933 | | E(IMPR)=113.110 E(VDW )=36.290 E(CDIH)=63.450 E(NOE )=23.598 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1627.814 E(kin)=790.152 temperature=985.434 | | Etotal =837.663 grad(E)=61.015 E(BOND)=240.060 E(ANGL)=382.687 | | E(IMPR)=87.150 E(VDW )=31.877 E(CDIH)=64.126 E(NOE )=31.763 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1628.414 E(kin)=847.330 temperature=1056.743 | | Etotal =781.083 grad(E)=60.609 E(BOND)=244.574 E(ANGL)=308.597 | | E(IMPR)=80.946 E(VDW )=31.301 E(CDIH)=77.301 E(NOE )=38.366 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1605.178 E(kin)=808.761 temperature=1008.642 | | Etotal =796.417 grad(E)=63.453 E(BOND)=243.067 E(ANGL)=347.186 | | E(IMPR)=82.040 E(VDW )=32.843 E(CDIH)=55.687 E(NOE )=35.594 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1610.301 E(kin)=790.742 temperature=986.170 | | Etotal =819.559 grad(E)=62.878 E(BOND)=258.838 E(ANGL)=370.996 | | E(IMPR)=71.361 E(VDW )=34.266 E(CDIH)=57.584 E(NOE )=26.515 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1595.157 E(kin)=772.378 temperature=963.267 | | Etotal =822.779 grad(E)=63.884 E(BOND)=239.493 E(ANGL)=373.045 | | E(IMPR)=78.085 E(VDW )=35.881 E(CDIH)=71.848 E(NOE )=24.428 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1654.616 E(kin)=802.680 temperature=1001.059 | | Etotal =851.936 grad(E)=62.942 E(BOND)=237.700 E(ANGL)=385.500 | | E(IMPR)=84.396 E(VDW )=31.184 E(CDIH)=83.114 E(NOE )=30.042 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1608.165 E(kin)=830.865 temperature=1036.209 | | Etotal =777.300 grad(E)=59.377 E(BOND)=228.996 E(ANGL)=360.383 | | E(IMPR)=58.410 E(VDW )=28.202 E(CDIH)=67.763 E(NOE )=33.545 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1663.500 E(kin)=776.399 temperature=968.282 | | Etotal =887.101 grad(E)=63.773 E(BOND)=274.040 E(ANGL)=396.954 | | E(IMPR)=98.597 E(VDW )=23.438 E(CDIH)=69.552 E(NOE )=24.520 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1638.929 E(kin)=862.701 temperature=1075.913 | | Etotal =776.228 grad(E)=61.656 E(BOND)=248.084 E(ANGL)=331.504 | | E(IMPR)=68.114 E(VDW )=18.764 E(CDIH)=74.011 E(NOE )=35.751 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1606.586 E(kin)=780.684 temperature=973.626 | | Etotal =825.902 grad(E)=63.134 E(BOND)=277.941 E(ANGL)=337.680 | | E(IMPR)=68.065 E(VDW )=16.940 E(CDIH)=71.271 E(NOE )=54.005 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1630.783 E(kin)=797.717 temperature=994.869 | | Etotal =833.065 grad(E)=64.143 E(BOND)=246.780 E(ANGL)=363.540 | | E(IMPR)=97.098 E(VDW )=18.125 E(CDIH)=75.490 E(NOE )=32.033 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1607.548 E(kin)=837.800 temperature=1044.858 | | Etotal =769.748 grad(E)=61.107 E(BOND)=244.593 E(ANGL)=337.815 | | E(IMPR)=71.683 E(VDW )=19.334 E(CDIH)=60.264 E(NOE )=36.059 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1607.354 E(kin)=845.357 temperature=1054.282 | | Etotal =761.997 grad(E)=60.661 E(BOND)=217.499 E(ANGL)=370.121 | | E(IMPR)=64.597 E(VDW )=21.385 E(CDIH)=59.912 E(NOE )=28.483 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1589.197 E(kin)=786.274 temperature=980.598 | | Etotal =802.923 grad(E)=62.733 E(BOND)=247.502 E(ANGL)=352.231 | | E(IMPR)=72.085 E(VDW )=25.039 E(CDIH)=70.948 E(NOE )=35.118 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1607.229 E(kin)=800.425 temperature=998.246 | | Etotal =806.804 grad(E)=64.844 E(BOND)=272.851 E(ANGL)=331.884 | | E(IMPR)=81.729 E(VDW )=29.528 E(CDIH)=73.427 E(NOE )=17.385 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1630.076 E(kin)=789.866 temperature=985.078 | | Etotal =840.210 grad(E)=66.009 E(BOND)=259.755 E(ANGL)=375.582 | | E(IMPR)=81.350 E(VDW )=34.146 E(CDIH)=70.539 E(NOE )=18.839 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1623.871 E(kin)=814.971 temperature=1016.387 | | Etotal =808.901 grad(E)=61.002 E(BOND)=216.916 E(ANGL)=357.715 | | E(IMPR)=86.021 E(VDW )=36.059 E(CDIH)=72.747 E(NOE )=39.443 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1642.235 E(kin)=824.946 temperature=1028.826 | | Etotal =817.289 grad(E)=62.087 E(BOND)=212.432 E(ANGL)=375.149 | | E(IMPR)=104.104 E(VDW )=37.058 E(CDIH)=63.604 E(NOE )=24.942 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1628.152 E(kin)=801.003 temperature=998.967 | | Etotal =827.149 grad(E)=62.541 E(BOND)=218.359 E(ANGL)=387.761 | | E(IMPR)=90.602 E(VDW )=35.486 E(CDIH)=66.288 E(NOE )=28.652 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1590.544 E(kin)=800.737 temperature=998.635 | | Etotal =789.806 grad(E)=61.496 E(BOND)=260.714 E(ANGL)=325.336 | | E(IMPR)=66.844 E(VDW )=32.526 E(CDIH)=88.777 E(NOE )=15.609 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1605.300 E(kin)=832.251 temperature=1037.938 | | Etotal =773.049 grad(E)=62.344 E(BOND)=230.727 E(ANGL)=343.778 | | E(IMPR)=79.739 E(VDW )=27.715 E(CDIH)=73.368 E(NOE )=17.721 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1591.922 E(kin)=751.958 temperature=937.800 | | Etotal =839.964 grad(E)=64.911 E(BOND)=283.095 E(ANGL)=361.327 | | E(IMPR)=78.145 E(VDW )=26.609 E(CDIH)=71.422 E(NOE )=19.367 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1563.286 E(kin)=771.111 temperature=961.687 | | Etotal =792.175 grad(E)=62.526 E(BOND)=211.640 E(ANGL)=393.836 | | E(IMPR)=65.954 E(VDW )=23.707 E(CDIH)=75.805 E(NOE )=21.235 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1556.181 E(kin)=799.265 temperature=996.799 | | Etotal =756.916 grad(E)=60.861 E(BOND)=206.697 E(ANGL)=378.830 | | E(IMPR)=55.576 E(VDW )=22.353 E(CDIH)=65.819 E(NOE )=27.640 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1566.626 E(kin)=775.668 temperature=967.370 | | Etotal =790.959 grad(E)=62.814 E(BOND)=251.670 E(ANGL)=330.926 | | E(IMPR)=79.360 E(VDW )=22.757 E(CDIH)=72.860 E(NOE )=33.387 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1601.596 E(kin)=793.360 temperature=989.434 | | Etotal =808.236 grad(E)=61.857 E(BOND)=234.198 E(ANGL)=380.135 | | E(IMPR)=75.868 E(VDW )=22.825 E(CDIH)=84.283 E(NOE )=10.927 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1586.510 E(kin)=803.349 temperature=1001.893 | | Etotal =783.160 grad(E)=63.643 E(BOND)=250.218 E(ANGL)=347.657 | | E(IMPR)=59.193 E(VDW )=22.610 E(CDIH)=75.786 E(NOE )=27.697 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1603.048 E(kin)=753.330 temperature=939.512 | | Etotal =849.718 grad(E)=63.626 E(BOND)=249.136 E(ANGL)=385.968 | | E(IMPR)=100.343 E(VDW )=22.661 E(CDIH)=65.266 E(NOE )=26.345 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1624.848 E(kin)=818.695 temperature=1021.031 | | Etotal =806.153 grad(E)=62.670 E(BOND)=226.524 E(ANGL)=347.741 | | E(IMPR)=91.317 E(VDW )=23.445 E(CDIH)=81.762 E(NOE )=35.364 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1619.912 E(kin)=830.473 temperature=1035.721 | | Etotal =789.438 grad(E)=59.510 E(BOND)=238.593 E(ANGL)=356.844 | | E(IMPR)=71.642 E(VDW )=24.408 E(CDIH)=78.622 E(NOE )=19.329 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1600.633 E(kin)=819.774 temperature=1022.377 | | Etotal =780.859 grad(E)=62.926 E(BOND)=236.111 E(ANGL)=339.465 | | E(IMPR)=93.972 E(VDW )=22.743 E(CDIH)=59.115 E(NOE )=29.453 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1603.458 E(kin)=792.624 temperature=988.517 | | Etotal =810.834 grad(E)=63.305 E(BOND)=218.651 E(ANGL)=400.552 | | E(IMPR)=80.418 E(VDW )=22.145 E(CDIH)=61.654 E(NOE )=27.414 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1604.890 E(kin)=776.908 temperature=968.916 | | Etotal =827.982 grad(E)=63.859 E(BOND)=244.280 E(ANGL)=396.563 | | E(IMPR)=89.592 E(VDW )=22.663 E(CDIH)=57.662 E(NOE )=17.224 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1589.379 E(kin)=835.503 temperature=1041.993 | | Etotal =753.876 grad(E)=62.618 E(BOND)=256.676 E(ANGL)=335.002 | | E(IMPR)=68.085 E(VDW )=22.990 E(CDIH)=56.181 E(NOE )=14.943 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1579.274 E(kin)=782.963 temperature=976.468 | | Etotal =796.312 grad(E)=63.948 E(BOND)=257.037 E(ANGL)=348.606 | | E(IMPR)=92.002 E(VDW )=22.881 E(CDIH)=54.342 E(NOE )=21.444 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1603.000 E(kin)=802.586 temperature=1000.941 | | Etotal =800.414 grad(E)=61.693 E(BOND)=245.033 E(ANGL)=356.803 | | E(IMPR)=72.979 E(VDW )=25.678 E(CDIH)=68.921 E(NOE )=30.999 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1638.893 E(kin)=779.406 temperature=972.032 | | Etotal =859.487 grad(E)=64.618 E(BOND)=273.103 E(ANGL)=366.996 | | E(IMPR)=100.058 E(VDW )=26.273 E(CDIH)=61.777 E(NOE )=31.280 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1641.200 E(kin)=825.038 temperature=1028.942 | | Etotal =816.162 grad(E)=65.346 E(BOND)=293.191 E(ANGL)=329.131 | | E(IMPR)=84.108 E(VDW )=23.941 E(CDIH)=69.831 E(NOE )=15.961 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1618.887 E(kin)=779.206 temperature=971.783 | | Etotal =839.680 grad(E)=65.637 E(BOND)=282.043 E(ANGL)=372.490 | | E(IMPR)=71.596 E(VDW )=20.894 E(CDIH)=69.102 E(NOE )=23.556 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1618.053 E(kin)=800.158 temperature=997.912 | | Etotal =817.896 grad(E)=63.048 E(BOND)=258.933 E(ANGL)=352.829 | | E(IMPR)=103.156 E(VDW )=17.814 E(CDIH)=48.735 E(NOE )=36.429 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1592.976 E(kin)=820.476 temperature=1023.252 | | Etotal =772.500 grad(E)=63.457 E(BOND)=260.770 E(ANGL)=338.801 | | E(IMPR)=86.536 E(VDW )=15.653 E(CDIH)=51.539 E(NOE )=19.201 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1612.697 E(kin)=782.788 temperature=976.250 | | Etotal =829.908 grad(E)=64.228 E(BOND)=264.418 E(ANGL)=400.569 | | E(IMPR)=76.097 E(VDW )=15.208 E(CDIH)=54.697 E(NOE )=18.920 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1633.618 E(kin)=834.332 temperature=1040.533 | | Etotal =799.286 grad(E)=60.721 E(BOND)=227.294 E(ANGL)=388.996 | | E(IMPR)=75.157 E(VDW )=15.276 E(CDIH)=58.718 E(NOE )=33.845 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1641.798 E(kin)=828.839 temperature=1033.683 | | Etotal =812.959 grad(E)=63.288 E(BOND)=253.141 E(ANGL)=373.352 | | E(IMPR)=69.659 E(VDW )=16.750 E(CDIH)=69.095 E(NOE )=30.962 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1627.691 E(kin)=789.060 temperature=984.073 | | Etotal =838.630 grad(E)=64.029 E(BOND)=265.356 E(ANGL)=377.016 | | E(IMPR)=80.085 E(VDW )=19.088 E(CDIH)=65.077 E(NOE )=32.007 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1648.029 E(kin)=830.257 temperature=1035.451 | | Etotal =817.772 grad(E)=62.204 E(BOND)=235.606 E(ANGL)=398.637 | | E(IMPR)=74.235 E(VDW )=21.719 E(CDIH)=63.989 E(NOE )=23.586 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1638.915 E(kin)=790.316 temperature=985.638 | | Etotal =848.600 grad(E)=64.967 E(BOND)=245.434 E(ANGL)=400.187 | | E(IMPR)=97.278 E(VDW )=19.969 E(CDIH)=58.868 E(NOE )=26.864 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1634.983 E(kin)=829.906 temperature=1035.013 | | Etotal =805.077 grad(E)=63.430 E(BOND)=258.650 E(ANGL)=361.096 | | E(IMPR)=86.812 E(VDW )=16.369 E(CDIH)=62.108 E(NOE )=20.041 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1632.033 E(kin)=821.523 temperature=1024.558 | | Etotal =810.510 grad(E)=63.931 E(BOND)=264.198 E(ANGL)=366.552 | | E(IMPR)=77.094 E(VDW )=15.659 E(CDIH)=57.535 E(NOE )=29.472 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1628.808 E(kin)=862.914 temperature=1076.179 | | Etotal =765.894 grad(E)=60.427 E(BOND)=215.509 E(ANGL)=375.425 | | E(IMPR)=66.824 E(VDW )=15.716 E(CDIH)=56.644 E(NOE )=35.776 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1636.848 E(kin)=799.825 temperature=997.498 | | Etotal =837.022 grad(E)=62.610 E(BOND)=258.056 E(ANGL)=369.405 | | E(IMPR)=93.701 E(VDW )=14.193 E(CDIH)=76.881 E(NOE )=24.787 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1623.455 E(kin)=769.662 temperature=959.880 | | Etotal =853.793 grad(E)=66.552 E(BOND)=276.578 E(ANGL)=391.890 | | E(IMPR)=63.921 E(VDW )=17.985 E(CDIH)=82.439 E(NOE )=20.980 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1586.040 E(kin)=820.277 temperature=1023.005 | | Etotal =765.762 grad(E)=61.225 E(BOND)=213.736 E(ANGL)=370.704 | | E(IMPR)=94.331 E(VDW )=17.840 E(CDIH)=53.727 E(NOE )=15.425 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1625.188 E(kin)=829.157 temperature=1034.079 | | Etotal =796.031 grad(E)=62.596 E(BOND)=231.447 E(ANGL)=383.767 | | E(IMPR)=92.288 E(VDW )=19.985 E(CDIH)=49.210 E(NOE )=19.334 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1656.498 E(kin)=814.679 temperature=1016.022 | | Etotal =841.819 grad(E)=64.336 E(BOND)=270.537 E(ANGL)=399.505 | | E(IMPR)=78.633 E(VDW )=20.883 E(CDIH)=45.102 E(NOE )=27.159 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1585.125 E(kin)=802.826 temperature=1001.241 | | Etotal =782.299 grad(E)=62.427 E(BOND)=262.288 E(ANGL)=335.563 | | E(IMPR)=90.533 E(VDW )=19.941 E(CDIH)=49.254 E(NOE )=24.719 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1611.202 E(kin)=809.457 temperature=1009.510 | | Etotal =801.745 grad(E)=64.229 E(BOND)=269.739 E(ANGL)=358.191 | | E(IMPR)=80.943 E(VDW )=19.486 E(CDIH)=54.453 E(NOE )=18.932 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1613.714 E(kin)=782.471 temperature=975.854 | | Etotal =831.243 grad(E)=63.247 E(BOND)=280.025 E(ANGL)=379.233 | | E(IMPR)=70.539 E(VDW )=18.768 E(CDIH)=55.202 E(NOE )=27.475 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1605.543 E(kin)=788.540 temperature=983.423 | | Etotal =817.004 grad(E)=64.438 E(BOND)=265.578 E(ANGL)=350.507 | | E(IMPR)=97.870 E(VDW )=20.777 E(CDIH)=67.330 E(NOE )=14.942 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1622.398 E(kin)=814.381 temperature=1015.650 | | Etotal =808.018 grad(E)=63.625 E(BOND)=253.714 E(ANGL)=354.666 | | E(IMPR)=83.470 E(VDW )=20.982 E(CDIH)=69.992 E(NOE )=25.192 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1608.504 E(kin)=808.838 temperature=1008.738 | | Etotal =799.666 grad(E)=62.198 E(BOND)=289.185 E(ANGL)=323.998 | | E(IMPR)=83.683 E(VDW )=19.630 E(CDIH)=50.335 E(NOE )=32.836 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1614.001 E(kin)=764.797 temperature=953.813 | | Etotal =849.204 grad(E)=67.049 E(BOND)=296.567 E(ANGL)=369.648 | | E(IMPR)=79.473 E(VDW )=19.601 E(CDIH)=50.475 E(NOE )=33.439 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1601.359 E(kin)=793.420 temperature=989.510 | | Etotal =807.939 grad(E)=64.933 E(BOND)=276.273 E(ANGL)=333.469 | | E(IMPR)=92.751 E(VDW )=19.645 E(CDIH)=59.108 E(NOE )=26.692 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1581.028 E(kin)=729.444 temperature=909.723 | | Etotal =851.584 grad(E)=65.773 E(BOND)=304.706 E(ANGL)=364.689 | | E(IMPR)=87.766 E(VDW )=20.762 E(CDIH)=46.153 E(NOE )=27.508 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1613.268 E(kin)=794.335 temperature=990.651 | | Etotal =818.933 grad(E)=67.777 E(BOND)=272.338 E(ANGL)=382.685 | | E(IMPR)=69.900 E(VDW )=22.277 E(CDIH)=41.771 E(NOE )=29.961 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1597.375 E(kin)=823.230 temperature=1026.687 | | Etotal =774.145 grad(E)=65.470 E(BOND)=257.561 E(ANGL)=354.232 | | E(IMPR)=69.988 E(VDW )=24.010 E(CDIH)=48.926 E(NOE )=19.428 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1603.086 E(kin)=844.441 temperature=1053.141 | | Etotal =758.644 grad(E)=60.846 E(BOND)=243.799 E(ANGL)=320.489 | | E(IMPR)=83.195 E(VDW )=23.061 E(CDIH)=55.159 E(NOE )=32.942 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1588.858 E(kin)=773.420 temperature=964.567 | | Etotal =815.438 grad(E)=67.051 E(BOND)=254.523 E(ANGL)=396.095 | | E(IMPR)=69.008 E(VDW )=22.577 E(CDIH)=47.302 E(NOE )=25.934 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1616.600 E(kin)=792.913 temperature=988.878 | | Etotal =823.687 grad(E)=66.391 E(BOND)=283.647 E(ANGL)=369.390 | | E(IMPR)=76.924 E(VDW )=20.870 E(CDIH)=46.841 E(NOE )=26.015 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1608.431 E(kin)=835.148 temperature=1041.551 | | Etotal =773.283 grad(E)=64.646 E(BOND)=264.396 E(ANGL)=317.564 | | E(IMPR)=96.464 E(VDW )=21.497 E(CDIH)=48.290 E(NOE )=25.071 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1620.928 E(kin)=812.446 temperature=1013.238 | | Etotal =808.482 grad(E)=68.782 E(BOND)=296.026 E(ANGL)=355.241 | | E(IMPR)=65.574 E(VDW )=23.230 E(CDIH)=43.033 E(NOE )=25.378 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1628.623 E(kin)=782.063 temperature=975.346 | | Etotal =846.560 grad(E)=69.036 E(BOND)=273.098 E(ANGL)=379.576 | | E(IMPR)=93.098 E(VDW )=25.026 E(CDIH)=37.119 E(NOE )=38.643 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1617.827 E(kin)=802.249 temperature=1000.521 | | Etotal =815.578 grad(E)=65.362 E(BOND)=267.100 E(ANGL)=376.022 | | E(IMPR)=69.406 E(VDW )=27.396 E(CDIH)=40.675 E(NOE )=34.979 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1590.955 E(kin)=795.901 temperature=992.603 | | Etotal =795.054 grad(E)=67.075 E(BOND)=274.946 E(ANGL)=356.911 | | E(IMPR)=70.674 E(VDW )=24.649 E(CDIH)=41.378 E(NOE )=26.497 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1612.531 E(kin)=796.689 temperature=993.586 | | Etotal =815.843 grad(E)=66.118 E(BOND)=293.162 E(ANGL)=348.278 | | E(IMPR)=80.014 E(VDW )=22.859 E(CDIH)=47.108 E(NOE )=24.421 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1589.271 E(kin)=835.091 temperature=1041.480 | | Etotal =754.180 grad(E)=65.599 E(BOND)=266.848 E(ANGL)=346.426 | | E(IMPR)=54.915 E(VDW )=19.783 E(CDIH)=48.443 E(NOE )=17.764 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1575.755 E(kin)=807.534 temperature=1007.112 | | Etotal =768.221 grad(E)=64.180 E(BOND)=260.823 E(ANGL)=328.636 | | E(IMPR)=81.324 E(VDW )=19.655 E(CDIH)=53.461 E(NOE )=24.322 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1590.507 E(kin)=829.631 temperature=1034.670 | | Etotal =760.876 grad(E)=65.150 E(BOND)=265.638 E(ANGL)=339.273 | | E(IMPR)=60.366 E(VDW )=19.607 E(CDIH)=47.886 E(NOE )=28.106 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1540.614 E(kin)=823.641 temperature=1027.200 | | Etotal =716.973 grad(E)=63.462 E(BOND)=241.042 E(ANGL)=335.161 | | E(IMPR)=71.901 E(VDW )=18.580 E(CDIH)=34.119 E(NOE )=16.171 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1540.100 E(kin)=817.675 temperature=1019.759 | | Etotal =722.425 grad(E)=62.821 E(BOND)=243.553 E(ANGL)=350.029 | | E(IMPR)=69.497 E(VDW )=17.334 E(CDIH)=33.460 E(NOE )=8.552 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1539.653 E(kin)=824.214 temperature=1027.914 | | Etotal =715.439 grad(E)=65.193 E(BOND)=237.182 E(ANGL)=341.780 | | E(IMPR)=67.037 E(VDW )=14.795 E(CDIH)=36.134 E(NOE )=18.511 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1538.831 E(kin)=836.567 temperature=1043.321 | | Etotal =702.264 grad(E)=60.325 E(BOND)=231.220 E(ANGL)=339.537 | | E(IMPR)=70.206 E(VDW )=14.285 E(CDIH)=34.627 E(NOE )=12.388 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1531.722 E(kin)=800.350 temperature=998.153 | | Etotal =731.371 grad(E)=66.847 E(BOND)=268.531 E(ANGL)=344.363 | | E(IMPR)=64.747 E(VDW )=16.258 E(CDIH)=25.043 E(NOE )=12.430 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1522.554 E(kin)=800.745 temperature=998.645 | | Etotal =721.809 grad(E)=62.218 E(BOND)=235.840 E(ANGL)=348.388 | | E(IMPR)=77.470 E(VDW )=17.085 E(CDIH)=21.959 E(NOE )=21.067 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1573.007 E(kin)=762.522 temperature=950.976 | | Etotal =810.484 grad(E)=68.801 E(BOND)=281.876 E(ANGL)=373.860 | | E(IMPR)=71.419 E(VDW )=18.847 E(CDIH)=33.284 E(NOE )=31.198 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1600.304 E(kin)=787.592 temperature=982.242 | | Etotal =812.712 grad(E)=67.835 E(BOND)=284.801 E(ANGL)=372.186 | | E(IMPR)=65.700 E(VDW )=21.458 E(CDIH)=36.010 E(NOE )=32.557 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1621.407 E(kin)=819.918 temperature=1022.556 | | Etotal =801.489 grad(E)=66.952 E(BOND)=251.824 E(ANGL)=374.605 | | E(IMPR)=85.062 E(VDW )=22.799 E(CDIH)=48.208 E(NOE )=18.991 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1583.778 E(kin)=873.776 temperature=1089.725 | | Etotal =710.002 grad(E)=61.226 E(BOND)=254.653 E(ANGL)=308.898 | | E(IMPR)=58.724 E(VDW )=20.127 E(CDIH)=49.280 E(NOE )=18.319 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1584.077 E(kin)=781.920 temperature=975.168 | | Etotal =802.157 grad(E)=65.537 E(BOND)=283.326 E(ANGL)=333.912 | | E(IMPR)=85.291 E(VDW )=21.128 E(CDIH)=59.833 E(NOE )=18.667 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1557.557 E(kin)=832.199 temperature=1037.872 | | Etotal =725.359 grad(E)=62.178 E(BOND)=220.919 E(ANGL)=353.874 | | E(IMPR)=73.331 E(VDW )=18.579 E(CDIH)=41.831 E(NOE )=16.825 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1586.539 E(kin)=823.578 temperature=1027.122 | | Etotal =762.961 grad(E)=65.593 E(BOND)=277.230 E(ANGL)=319.649 | | E(IMPR)=99.987 E(VDW )=16.965 E(CDIH)=29.019 E(NOE )=20.110 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1572.809 E(kin)=782.986 temperature=976.497 | | Etotal =789.823 grad(E)=65.329 E(BOND)=240.181 E(ANGL)=394.718 | | E(IMPR)=93.050 E(VDW )=16.621 E(CDIH)=33.999 E(NOE )=11.255 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1586.449 E(kin)=777.981 temperature=970.255 | | Etotal =808.468 grad(E)=66.604 E(BOND)=273.408 E(ANGL)=362.406 | | E(IMPR)=97.617 E(VDW )=16.866 E(CDIH)=40.405 E(NOE )=17.765 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1605.332 E(kin)=786.476 temperature=980.849 | | Etotal =818.855 grad(E)=68.196 E(BOND)=265.613 E(ANGL)=389.979 | | E(IMPR)=82.239 E(VDW )=16.624 E(CDIH)=44.118 E(NOE )=20.283 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1575.693 E(kin)=803.900 temperature=1002.579 | | Etotal =771.793 grad(E)=66.248 E(BOND)=244.007 E(ANGL)=370.155 | | E(IMPR)=89.796 E(VDW )=18.339 E(CDIH)=39.420 E(NOE )=10.075 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1574.224 E(kin)=773.590 temperature=964.778 | | Etotal =800.634 grad(E)=67.705 E(BOND)=273.246 E(ANGL)=360.953 | | E(IMPR)=91.936 E(VDW )=18.295 E(CDIH)=30.874 E(NOE )=25.330 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1565.761 E(kin)=803.511 temperature=1002.094 | | Etotal =762.250 grad(E)=65.598 E(BOND)=259.165 E(ANGL)=371.760 | | E(IMPR)=67.829 E(VDW )=16.740 E(CDIH)=30.504 E(NOE )=16.253 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1555.661 E(kin)=809.844 temperature=1009.993 | | Etotal =745.817 grad(E)=65.035 E(BOND)=238.316 E(ANGL)=352.710 | | E(IMPR)=87.568 E(VDW )=17.054 E(CDIH)=29.502 E(NOE )=20.667 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1551.121 E(kin)=825.074 temperature=1028.987 | | Etotal =726.047 grad(E)=62.022 E(BOND)=230.561 E(ANGL)=363.889 | | E(IMPR)=71.004 E(VDW )=17.596 E(CDIH)=27.558 E(NOE )=15.438 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1562.509 E(kin)=803.758 temperature=1002.403 | | Etotal =758.751 grad(E)=66.611 E(BOND)=245.204 E(ANGL)=390.180 | | E(IMPR)=64.414 E(VDW )=17.186 E(CDIH)=28.064 E(NOE )=13.702 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1557.216 E(kin)=817.086 temperature=1019.024 | | Etotal =740.130 grad(E)=64.108 E(BOND)=244.949 E(ANGL)=345.416 | | E(IMPR)=94.000 E(VDW )=18.792 E(CDIH)=25.324 E(NOE )=11.649 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1568.762 E(kin)=772.874 temperature=963.885 | | Etotal =795.889 grad(E)=64.993 E(BOND)=249.737 E(ANGL)=402.730 | | E(IMPR)=78.173 E(VDW )=21.091 E(CDIH)=30.466 E(NOE )=13.691 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1587.697 E(kin)=820.489 temperature=1023.268 | | Etotal =767.208 grad(E)=64.660 E(BOND)=261.638 E(ANGL)=362.734 | | E(IMPR)=68.225 E(VDW )=21.393 E(CDIH)=40.180 E(NOE )=13.038 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1577.683 E(kin)=795.196 temperature=991.724 | | Etotal =782.487 grad(E)=65.663 E(BOND)=249.292 E(ANGL)=393.697 | | E(IMPR)=71.559 E(VDW )=19.808 E(CDIH)=32.561 E(NOE )=15.569 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1571.201 E(kin)=801.145 temperature=999.144 | | Etotal =770.056 grad(E)=66.120 E(BOND)=272.172 E(ANGL)=365.976 | | E(IMPR)=59.213 E(VDW )=18.679 E(CDIH)=28.342 E(NOE )=25.675 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1573.097 E(kin)=799.051 temperature=996.533 | | Etotal =774.045 grad(E)=64.498 E(BOND)=257.244 E(ANGL)=365.662 | | E(IMPR)=80.952 E(VDW )=17.001 E(CDIH)=25.240 E(NOE )=27.946 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1567.416 E(kin)=789.067 temperature=984.081 | | Etotal =778.348 grad(E)=67.756 E(BOND)=253.428 E(ANGL)=379.372 | | E(IMPR)=73.287 E(VDW )=17.452 E(CDIH)=30.168 E(NOE )=24.641 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1566.730 E(kin)=838.306 temperature=1045.489 | | Etotal =728.423 grad(E)=63.154 E(BOND)=242.740 E(ANGL)=353.096 | | E(IMPR)=56.296 E(VDW )=17.566 E(CDIH)=28.823 E(NOE )=29.903 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1552.391 E(kin)=807.675 temperature=1007.288 | | Etotal =744.716 grad(E)=64.956 E(BOND)=244.897 E(ANGL)=386.392 | | E(IMPR)=58.044 E(VDW )=16.800 E(CDIH)=25.948 E(NOE )=12.636 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1544.821 E(kin)=815.136 temperature=1016.592 | | Etotal =729.685 grad(E)=62.408 E(BOND)=257.169 E(ANGL)=351.964 | | E(IMPR)=59.828 E(VDW )=15.815 E(CDIH)=35.661 E(NOE )=9.249 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1583.994 E(kin)=809.403 temperature=1009.443 | | Etotal =774.591 grad(E)=64.917 E(BOND)=246.829 E(ANGL)=369.022 | | E(IMPR)=78.610 E(VDW )=17.150 E(CDIH)=40.608 E(NOE )=22.371 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1591.325 E(kin)=804.469 temperature=1003.290 | | Etotal =786.855 grad(E)=68.069 E(BOND)=305.263 E(ANGL)=352.461 | | E(IMPR)=61.932 E(VDW )=18.450 E(CDIH)=31.338 E(NOE )=17.412 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1587.136 E(kin)=777.566 temperature=969.737 | | Etotal =809.571 grad(E)=66.446 E(BOND)=295.359 E(ANGL)=362.952 | | E(IMPR)=79.032 E(VDW )=20.135 E(CDIH)=37.889 E(NOE )=14.205 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1605.096 E(kin)=763.306 temperature=951.953 | | Etotal =841.790 grad(E)=68.384 E(BOND)=274.386 E(ANGL)=433.502 | | E(IMPR)=56.920 E(VDW )=20.242 E(CDIH)=32.078 E(NOE )=24.662 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1620.918 E(kin)=838.234 temperature=1045.399 | | Etotal =782.684 grad(E)=66.289 E(BOND)=255.969 E(ANGL)=371.465 | | E(IMPR)=76.874 E(VDW )=19.475 E(CDIH)=34.560 E(NOE )=24.341 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1612.692 E(kin)=799.448 temperature=997.027 | | Etotal =813.244 grad(E)=68.213 E(BOND)=247.683 E(ANGL)=414.561 | | E(IMPR)=66.752 E(VDW )=18.365 E(CDIH)=39.662 E(NOE )=26.221 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1604.573 E(kin)=788.026 temperature=982.782 | | Etotal =816.547 grad(E)=68.026 E(BOND)=274.104 E(ANGL)=393.042 | | E(IMPR)=79.056 E(VDW )=19.206 E(CDIH)=27.973 E(NOE )=23.167 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1594.240 E(kin)=799.108 temperature=996.603 | | Etotal =795.132 grad(E)=69.096 E(BOND)=290.610 E(ANGL)=336.287 | | E(IMPR)=80.692 E(VDW )=23.194 E(CDIH)=34.227 E(NOE )=30.123 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1616.135 E(kin)=802.657 temperature=1001.029 | | Etotal =813.478 grad(E)=67.043 E(BOND)=258.752 E(ANGL)=389.374 | | E(IMPR)=97.757 E(VDW )=24.451 E(CDIH)=26.020 E(NOE )=17.123 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1597.622 E(kin)=747.558 temperature=932.313 | | Etotal =850.064 grad(E)=67.750 E(BOND)=284.285 E(ANGL)=408.408 | | E(IMPR)=84.061 E(VDW )=26.401 E(CDIH)=30.366 E(NOE )=16.544 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1612.711 E(kin)=768.269 temperature=958.143 | | Etotal =844.442 grad(E)=68.982 E(BOND)=291.295 E(ANGL)=390.845 | | E(IMPR)=78.923 E(VDW )=27.250 E(CDIH)=30.485 E(NOE )=25.644 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1648.864 E(kin)=782.445 temperature=975.822 | | Etotal =866.419 grad(E)=66.989 E(BOND)=278.678 E(ANGL)=406.095 | | E(IMPR)=85.479 E(VDW )=29.018 E(CDIH)=38.561 E(NOE )=28.587 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1658.066 E(kin)=804.359 temperature=1003.152 | | Etotal =853.707 grad(E)=68.791 E(BOND)=280.807 E(ANGL)=390.450 | | E(IMPR)=78.436 E(VDW )=30.004 E(CDIH)=50.373 E(NOE )=23.636 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1638.652 E(kin)=847.405 temperature=1056.836 | | Etotal =791.248 grad(E)=65.309 E(BOND)=261.923 E(ANGL)=370.777 | | E(IMPR)=72.414 E(VDW )=28.232 E(CDIH)=33.961 E(NOE )=23.941 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1570.134 E(kin)=836.033 temperature=1042.654 | | Etotal =734.101 grad(E)=64.549 E(BOND)=236.420 E(ANGL)=356.872 | | E(IMPR)=73.389 E(VDW )=25.776 E(CDIH)=32.150 E(NOE )=9.493 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1601.821 E(kin)=831.949 temperature=1037.561 | | Etotal =769.872 grad(E)=65.321 E(BOND)=272.071 E(ANGL)=343.474 | | E(IMPR)=66.236 E(VDW )=25.909 E(CDIH)=46.880 E(NOE )=15.302 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1612.619 E(kin)=834.579 temperature=1040.841 | | Etotal =778.040 grad(E)=64.719 E(BOND)=242.784 E(ANGL)=356.955 | | E(IMPR)=75.261 E(VDW )=26.439 E(CDIH)=55.556 E(NOE )=21.045 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1608.426 E(kin)=747.729 temperature=932.526 | | Etotal =860.697 grad(E)=68.365 E(BOND)=271.733 E(ANGL)=423.189 | | E(IMPR)=82.717 E(VDW )=27.617 E(CDIH)=49.033 E(NOE )=6.408 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1598.970 E(kin)=827.459 temperature=1031.961 | | Etotal =771.511 grad(E)=65.066 E(BOND)=243.277 E(ANGL)=351.791 | | E(IMPR)=87.201 E(VDW )=26.351 E(CDIH)=45.043 E(NOE )=17.848 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1613.631 E(kin)=808.496 temperature=1008.312 | | Etotal =805.135 grad(E)=65.941 E(BOND)=252.708 E(ANGL)=387.406 | | E(IMPR)=82.877 E(VDW )=25.235 E(CDIH)=37.740 E(NOE )=19.170 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1608.645 E(kin)=765.644 temperature=954.869 | | Etotal =843.001 grad(E)=67.958 E(BOND)=238.656 E(ANGL)=415.252 | | E(IMPR)=98.817 E(VDW )=24.178 E(CDIH)=45.466 E(NOE )=20.631 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1586.928 E(kin)=821.257 temperature=1024.226 | | Etotal =765.671 grad(E)=65.487 E(BOND)=268.930 E(ANGL)=325.438 | | E(IMPR)=76.983 E(VDW )=23.811 E(CDIH)=50.344 E(NOE )=20.166 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1599.783 E(kin)=796.522 temperature=993.378 | | Etotal =803.261 grad(E)=65.237 E(BOND)=236.886 E(ANGL)=403.890 | | E(IMPR)=86.852 E(VDW )=23.682 E(CDIH)=41.033 E(NOE )=10.918 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1603.464 E(kin)=765.141 temperature=954.241 | | Etotal =838.323 grad(E)=68.995 E(BOND)=313.055 E(ANGL)=368.861 | | E(IMPR)=79.683 E(VDW )=21.685 E(CDIH)=42.915 E(NOE )=12.125 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1588.810 E(kin)=821.208 temperature=1024.165 | | Etotal =767.602 grad(E)=66.639 E(BOND)=258.244 E(ANGL)=354.297 | | E(IMPR)=76.177 E(VDW )=23.378 E(CDIH)=46.780 E(NOE )=8.727 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1594.841 E(kin)=822.731 temperature=1026.065 | | Etotal =772.110 grad(E)=68.668 E(BOND)=270.220 E(ANGL)=364.337 | | E(IMPR)=58.551 E(VDW )=23.627 E(CDIH)=36.499 E(NOE )=18.877 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1614.200 E(kin)=801.127 temperature=999.122 | | Etotal =813.072 grad(E)=67.132 E(BOND)=302.826 E(ANGL)=372.776 | | E(IMPR)=54.340 E(VDW )=24.464 E(CDIH)=41.547 E(NOE )=17.119 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1601.553 E(kin)=804.458 temperature=1003.275 | | Etotal =797.095 grad(E)=69.355 E(BOND)=288.598 E(ANGL)=367.551 | | E(IMPR)=61.964 E(VDW )=21.926 E(CDIH)=36.658 E(NOE )=20.399 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1612.009 E(kin)=780.594 temperature=973.514 | | Etotal =831.415 grad(E)=68.567 E(BOND)=264.550 E(ANGL)=421.435 | | E(IMPR)=59.290 E(VDW )=21.495 E(CDIH)=35.022 E(NOE )=29.624 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1576.102 E(kin)=821.447 temperature=1024.463 | | Etotal =754.655 grad(E)=66.136 E(BOND)=240.122 E(ANGL)=359.554 | | E(IMPR)=83.154 E(VDW )=20.718 E(CDIH)=38.717 E(NOE )=12.390 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1603.478 E(kin)=815.108 temperature=1016.557 | | Etotal =788.370 grad(E)=67.427 E(BOND)=242.304 E(ANGL)=391.595 | | E(IMPR)=75.614 E(VDW )=19.306 E(CDIH)=45.446 E(NOE )=14.104 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1572.699 E(kin)=844.951 temperature=1053.776 | | Etotal =727.748 grad(E)=64.327 E(BOND)=238.543 E(ANGL)=354.895 | | E(IMPR)=72.287 E(VDW )=18.828 E(CDIH)=38.105 E(NOE )=5.089 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1578.755 E(kin)=771.988 temperature=962.781 | | Etotal =806.767 grad(E)=72.391 E(BOND)=278.708 E(ANGL)=386.775 | | E(IMPR)=66.579 E(VDW )=19.295 E(CDIH)=37.611 E(NOE )=17.799 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1596.262 E(kin)=772.025 temperature=962.827 | | Etotal =824.237 grad(E)=71.083 E(BOND)=277.111 E(ANGL)=400.805 | | E(IMPR)=63.028 E(VDW )=20.024 E(CDIH)=46.288 E(NOE )=16.981 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1591.727 E(kin)=830.203 temperature=1035.383 | | Etotal =761.525 grad(E)=69.991 E(BOND)=298.199 E(ANGL)=339.027 | | E(IMPR)=69.029 E(VDW )=19.951 E(CDIH)=24.195 E(NOE )=11.124 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1581.094 E(kin)=807.670 temperature=1007.282 | | Etotal =773.423 grad(E)=69.138 E(BOND)=276.836 E(ANGL)=368.453 | | E(IMPR)=74.794 E(VDW )=18.346 E(CDIH)=26.179 E(NOE )=8.816 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1607.016 E(kin)=798.356 temperature=995.666 | | Etotal =808.660 grad(E)=69.836 E(BOND)=260.677 E(ANGL)=401.657 | | E(IMPR)=79.321 E(VDW )=18.851 E(CDIH)=30.964 E(NOE )=17.191 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1592.397 E(kin)=796.699 temperature=993.599 | | Etotal =795.698 grad(E)=68.183 E(BOND)=302.278 E(ANGL)=345.059 | | E(IMPR)=70.755 E(VDW )=19.293 E(CDIH)=32.675 E(NOE )=25.639 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1610.589 E(kin)=796.455 temperature=993.295 | | Etotal =814.133 grad(E)=72.154 E(BOND)=295.618 E(ANGL)=354.503 | | E(IMPR)=73.244 E(VDW )=19.546 E(CDIH)=39.190 E(NOE )=32.033 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1629.790 E(kin)=800.849 temperature=998.775 | | Etotal =828.941 grad(E)=70.544 E(BOND)=300.246 E(ANGL)=352.568 | | E(IMPR)=78.304 E(VDW )=21.934 E(CDIH)=54.522 E(NOE )=21.367 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1633.837 E(kin)=788.558 temperature=983.445 | | Etotal =845.280 grad(E)=72.130 E(BOND)=310.977 E(ANGL)=371.101 | | E(IMPR)=73.883 E(VDW )=21.316 E(CDIH)=51.153 E(NOE )=16.848 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1631.834 E(kin)=805.531 temperature=1004.614 | | Etotal =826.303 grad(E)=69.509 E(BOND)=269.384 E(ANGL)=389.517 | | E(IMPR)=83.080 E(VDW )=19.288 E(CDIH)=43.907 E(NOE )=21.126 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1638.281 E(kin)=805.597 temperature=1004.696 | | Etotal =832.684 grad(E)=71.296 E(BOND)=295.829 E(ANGL)=371.203 | | E(IMPR)=71.518 E(VDW )=17.579 E(CDIH)=55.391 E(NOE )=21.164 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1668.585 E(kin)=801.502 temperature=999.590 | | Etotal =867.083 grad(E)=73.438 E(BOND)=300.957 E(ANGL)=389.798 | | E(IMPR)=82.088 E(VDW )=16.985 E(CDIH)=54.505 E(NOE )=22.750 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1631.835 E(kin)=792.398 temperature=988.235 | | Etotal =839.437 grad(E)=70.502 E(BOND)=288.585 E(ANGL)=365.380 | | E(IMPR)=82.376 E(VDW )=18.140 E(CDIH)=60.129 E(NOE )=24.827 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1625.205 E(kin)=811.554 temperature=1012.125 | | Etotal =813.651 grad(E)=73.446 E(BOND)=277.471 E(ANGL)=388.353 | | E(IMPR)=58.788 E(VDW )=19.342 E(CDIH)=46.175 E(NOE )=23.523 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1628.422 E(kin)=801.384 temperature=999.442 | | Etotal =827.038 grad(E)=70.976 E(BOND)=277.845 E(ANGL)=376.826 | | E(IMPR)=71.656 E(VDW )=19.886 E(CDIH)=50.850 E(NOE )=29.976 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1635.045 E(kin)=812.833 temperature=1013.720 | | Etotal =822.212 grad(E)=71.503 E(BOND)=313.042 E(ANGL)=346.303 | | E(IMPR)=71.713 E(VDW )=20.441 E(CDIH)=54.079 E(NOE )=16.633 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1640.949 E(kin)=794.252 temperature=990.547 | | Etotal =846.697 grad(E)=68.720 E(BOND)=258.619 E(ANGL)=421.546 | | E(IMPR)=79.584 E(VDW )=20.365 E(CDIH)=39.611 E(NOE )=26.972 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1598.517 E(kin)=819.616 temperature=1022.180 | | Etotal =778.900 grad(E)=70.154 E(BOND)=274.282 E(ANGL)=351.649 | | E(IMPR)=77.177 E(VDW )=20.101 E(CDIH)=36.979 E(NOE )=18.713 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1576.960 E(kin)=815.450 temperature=1016.984 | | Etotal =761.509 grad(E)=69.465 E(BOND)=273.584 E(ANGL)=349.326 | | E(IMPR)=69.852 E(VDW )=19.978 E(CDIH)=32.108 E(NOE )=16.663 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1597.470 E(kin)=776.522 temperature=968.436 | | Etotal =820.947 grad(E)=69.810 E(BOND)=281.017 E(ANGL)=384.718 | | E(IMPR)=77.766 E(VDW )=19.988 E(CDIH)=37.330 E(NOE )=20.128 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1598.816 E(kin)=792.550 temperature=988.425 | | Etotal =806.266 grad(E)=68.112 E(BOND)=277.229 E(ANGL)=380.950 | | E(IMPR)=76.965 E(VDW )=20.973 E(CDIH)=30.331 E(NOE )=19.817 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1599.625 E(kin)=821.079 temperature=1024.004 | | Etotal =778.546 grad(E)=67.353 E(BOND)=242.665 E(ANGL)=369.537 | | E(IMPR)=89.941 E(VDW )=22.448 E(CDIH)=35.749 E(NOE )=18.207 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1608.937 E(kin)=827.876 temperature=1032.481 | | Etotal =781.061 grad(E)=66.773 E(BOND)=302.406 E(ANGL)=301.276 | | E(IMPR)=84.266 E(VDW )=25.787 E(CDIH)=35.627 E(NOE )=31.698 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1636.999 E(kin)=809.819 temperature=1009.962 | | Etotal =827.180 grad(E)=67.053 E(BOND)=284.634 E(ANGL)=391.129 | | E(IMPR)=75.107 E(VDW )=28.585 E(CDIH)=34.752 E(NOE )=12.973 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1639.159 E(kin)=806.188 temperature=1005.433 | | Etotal =832.971 grad(E)=70.288 E(BOND)=287.095 E(ANGL)=360.910 | | E(IMPR)=101.639 E(VDW )=26.746 E(CDIH)=38.707 E(NOE )=17.874 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1626.880 E(kin)=776.844 temperature=968.837 | | Etotal =850.036 grad(E)=70.969 E(BOND)=274.280 E(ANGL)=417.870 | | E(IMPR)=85.321 E(VDW )=23.141 E(CDIH)=31.690 E(NOE )=17.734 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1641.560 E(kin)=839.769 temperature=1047.314 | | Etotal =801.791 grad(E)=69.886 E(BOND)=277.813 E(ANGL)=365.750 | | E(IMPR)=71.092 E(VDW )=21.667 E(CDIH)=35.915 E(NOE )=29.553 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1652.475 E(kin)=795.272 temperature=991.819 | | Etotal =857.203 grad(E)=72.062 E(BOND)=268.755 E(ANGL)=423.523 | | E(IMPR)=66.681 E(VDW )=21.055 E(CDIH)=43.025 E(NOE )=34.164 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1636.848 E(kin)=855.250 temperature=1066.621 | | Etotal =781.598 grad(E)=64.767 E(BOND)=228.604 E(ANGL)=402.305 | | E(IMPR)=68.585 E(VDW )=22.302 E(CDIH)=40.699 E(NOE )=19.103 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1632.636 E(kin)=823.042 temperature=1026.453 | | Etotal =809.594 grad(E)=68.685 E(BOND)=288.130 E(ANGL)=378.643 | | E(IMPR)=55.504 E(VDW )=22.838 E(CDIH)=37.490 E(NOE )=26.989 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1641.988 E(kin)=777.315 temperature=969.424 | | Etotal =864.673 grad(E)=72.064 E(BOND)=306.642 E(ANGL)=386.179 | | E(IMPR)=84.018 E(VDW )=25.840 E(CDIH)=36.293 E(NOE )=25.702 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1638.789 E(kin)=743.505 temperature=927.258 | | Etotal =895.284 grad(E)=72.912 E(BOND)=288.963 E(ANGL)=424.726 | | E(IMPR)=95.649 E(VDW )=27.816 E(CDIH)=32.719 E(NOE )=25.412 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1642.076 E(kin)=832.013 temperature=1037.641 | | Etotal =810.062 grad(E)=66.349 E(BOND)=269.751 E(ANGL)=375.775 | | E(IMPR)=76.053 E(VDW )=30.644 E(CDIH)=41.487 E(NOE )=16.353 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1638.871 E(kin)=822.492 temperature=1025.767 | | Etotal =816.379 grad(E)=67.475 E(BOND)=282.204 E(ANGL)=366.797 | | E(IMPR)=74.737 E(VDW )=33.989 E(CDIH)=35.812 E(NOE )=22.840 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1629.882 E(kin)=805.887 temperature=1005.058 | | Etotal =823.995 grad(E)=68.157 E(BOND)=277.993 E(ANGL)=373.531 | | E(IMPR)=78.321 E(VDW )=37.471 E(CDIH)=27.894 E(NOE )=28.785 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1660.031 E(kin)=760.593 temperature=948.570 | | Etotal =899.438 grad(E)=71.787 E(BOND)=323.938 E(ANGL)=387.613 | | E(IMPR)=89.847 E(VDW )=36.396 E(CDIH)=39.385 E(NOE )=22.259 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1661.568 E(kin)=738.894 temperature=921.508 | | Etotal =922.674 grad(E)=75.274 E(BOND)=311.654 E(ANGL)=429.851 | | E(IMPR)=89.684 E(VDW )=33.938 E(CDIH)=29.882 E(NOE )=27.664 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1631.248 E(kin)=810.105 temperature=1010.318 | | Etotal =821.143 grad(E)=69.255 E(BOND)=298.840 E(ANGL)=372.551 | | E(IMPR)=70.839 E(VDW )=31.161 E(CDIH)=26.821 E(NOE )=20.930 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1587.257 E(kin)=785.423 temperature=979.537 | | Etotal =801.833 grad(E)=67.654 E(BOND)=266.809 E(ANGL)=384.350 | | E(IMPR)=72.031 E(VDW )=28.987 E(CDIH)=26.178 E(NOE )=23.479 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1602.473 E(kin)=854.572 temperature=1065.775 | | Etotal =747.901 grad(E)=65.147 E(BOND)=271.355 E(ANGL)=339.967 | | E(IMPR)=58.992 E(VDW )=26.687 E(CDIH)=30.115 E(NOE )=20.784 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1600.937 E(kin)=769.984 temperature=960.282 | | Etotal =830.952 grad(E)=73.185 E(BOND)=293.623 E(ANGL)=388.132 | | E(IMPR)=77.176 E(VDW )=21.740 E(CDIH)=27.520 E(NOE )=22.760 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1601.207 E(kin)=799.918 temperature=997.614 | | Etotal =801.289 grad(E)=69.254 E(BOND)=295.325 E(ANGL)=362.042 | | E(IMPR)=80.316 E(VDW )=17.754 E(CDIH)=28.369 E(NOE )=17.483 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1613.941 E(kin)=807.922 temperature=1007.596 | | Etotal =806.019 grad(E)=67.512 E(BOND)=286.933 E(ANGL)=368.229 | | E(IMPR)=79.777 E(VDW )=18.172 E(CDIH)=37.449 E(NOE )=15.459 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1610.708 E(kin)=880.400 temperature=1097.986 | | Etotal =730.308 grad(E)=65.519 E(BOND)=249.738 E(ANGL)=325.036 | | E(IMPR)=75.760 E(VDW )=16.611 E(CDIH)=39.238 E(NOE )=23.925 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1627.511 E(kin)=756.905 temperature=943.970 | | Etotal =870.606 grad(E)=73.296 E(BOND)=328.586 E(ANGL)=372.940 | | E(IMPR)=81.785 E(VDW )=17.234 E(CDIH)=37.648 E(NOE )=32.413 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1600.143 E(kin)=778.820 temperature=971.301 | | Etotal =821.323 grad(E)=69.359 E(BOND)=294.067 E(ANGL)=384.399 | | E(IMPR)=69.163 E(VDW )=19.481 E(CDIH)=33.950 E(NOE )=20.263 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1600.817 E(kin)=833.528 temperature=1039.530 | | Etotal =767.289 grad(E)=66.251 E(BOND)=276.708 E(ANGL)=347.938 | | E(IMPR)=63.334 E(VDW )=19.806 E(CDIH)=36.384 E(NOE )=23.119 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1628.175 E(kin)=798.646 temperature=996.027 | | Etotal =829.530 grad(E)=69.602 E(BOND)=292.182 E(ANGL)=363.100 | | E(IMPR)=92.767 E(VDW )=19.712 E(CDIH)=42.239 E(NOE )=19.529 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1618.323 E(kin)=788.248 temperature=983.060 | | Etotal =830.074 grad(E)=67.589 E(BOND)=278.037 E(ANGL)=406.093 | | E(IMPR)=71.421 E(VDW )=19.353 E(CDIH)=38.220 E(NOE )=16.951 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1609.136 E(kin)=800.448 temperature=998.274 | | Etotal =808.689 grad(E)=68.128 E(BOND)=271.338 E(ANGL)=375.359 | | E(IMPR)=92.115 E(VDW )=18.959 E(CDIH)=34.906 E(NOE )=16.011 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1611.822 E(kin)=835.136 temperature=1041.536 | | Etotal =776.686 grad(E)=66.392 E(BOND)=255.809 E(ANGL)=357.529 | | E(IMPR)=84.733 E(VDW )=18.666 E(CDIH)=39.781 E(NOE )=20.167 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1603.702 E(kin)=813.428 temperature=1014.463 | | Etotal =790.274 grad(E)=69.680 E(BOND)=285.143 E(ANGL)=353.330 | | E(IMPR)=73.493 E(VDW )=19.659 E(CDIH)=43.464 E(NOE )=15.186 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1643.459 E(kin)=823.991 temperature=1027.636 | | Etotal =819.468 grad(E)=68.581 E(BOND)=272.078 E(ANGL)=399.532 | | E(IMPR)=77.625 E(VDW )=19.037 E(CDIH)=34.838 E(NOE )=16.357 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1615.080 E(kin)=776.799 temperature=968.781 | | Etotal =838.281 grad(E)=70.128 E(BOND)=266.355 E(ANGL)=406.992 | | E(IMPR)=95.792 E(VDW )=16.301 E(CDIH)=34.359 E(NOE )=18.482 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1630.153 E(kin)=811.132 temperature=1011.599 | | Etotal =819.021 grad(E)=70.464 E(BOND)=279.953 E(ANGL)=374.906 | | E(IMPR)=96.845 E(VDW )=15.054 E(CDIH)=35.397 E(NOE )=16.867 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1621.304 E(kin)=764.012 temperature=952.834 | | Etotal =857.291 grad(E)=73.404 E(BOND)=284.017 E(ANGL)=418.776 | | E(IMPR)=78.599 E(VDW )=15.218 E(CDIH)=35.275 E(NOE )=25.406 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1601.868 E(kin)=803.516 temperature=1002.101 | | Etotal =798.351 grad(E)=70.443 E(BOND)=290.967 E(ANGL)=337.562 | | E(IMPR)=83.461 E(VDW )=15.742 E(CDIH)=36.803 E(NOE )=33.818 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1610.271 E(kin)=828.931 temperature=1033.797 | | Etotal =781.340 grad(E)=68.893 E(BOND)=300.558 E(ANGL)=330.347 | | E(IMPR)=75.435 E(VDW )=16.305 E(CDIH)=32.809 E(NOE )=25.887 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1599.362 E(kin)=814.385 temperature=1015.656 | | Etotal =784.977 grad(E)=69.397 E(BOND)=291.527 E(ANGL)=333.290 | | E(IMPR)=83.554 E(VDW )=14.808 E(CDIH)=33.915 E(NOE )=27.883 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1590.772 E(kin)=813.868 temperature=1015.011 | | Etotal =776.904 grad(E)=68.626 E(BOND)=280.608 E(ANGL)=342.092 | | E(IMPR)=82.394 E(VDW )=14.313 E(CDIH)=33.199 E(NOE )=24.298 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1615.774 E(kin)=830.288 temperature=1035.490 | | Etotal =785.486 grad(E)=70.412 E(BOND)=292.912 E(ANGL)=363.072 | | E(IMPR)=70.227 E(VDW )=15.887 E(CDIH)=32.244 E(NOE )=11.144 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1580.518 E(kin)=774.042 temperature=965.342 | | Etotal =806.476 grad(E)=68.007 E(BOND)=282.056 E(ANGL)=386.818 | | E(IMPR)=75.922 E(VDW )=18.457 E(CDIH)=28.579 E(NOE )=14.645 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1601.442 E(kin)=826.845 temperature=1031.196 | | Etotal =774.596 grad(E)=66.310 E(BOND)=274.790 E(ANGL)=349.593 | | E(IMPR)=84.003 E(VDW )=17.923 E(CDIH)=26.390 E(NOE )=21.898 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1589.186 E(kin)=780.939 temperature=973.944 | | Etotal =808.246 grad(E)=69.743 E(BOND)=294.542 E(ANGL)=376.517 | | E(IMPR)=65.994 E(VDW )=16.367 E(CDIH)=26.389 E(NOE )=28.437 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1605.024 E(kin)=761.354 temperature=949.519 | | Etotal =843.669 grad(E)=73.503 E(BOND)=295.905 E(ANGL)=395.556 | | E(IMPR)=89.205 E(VDW )=16.755 E(CDIH)=25.953 E(NOE )=20.296 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1578.539 E(kin)=783.856 temperature=977.582 | | Etotal =794.683 grad(E)=70.034 E(BOND)=302.152 E(ANGL)=356.987 | | E(IMPR)=80.261 E(VDW )=14.502 E(CDIH)=27.230 E(NOE )=13.551 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1598.605 E(kin)=798.783 temperature=996.198 | | Etotal =799.822 grad(E)=68.808 E(BOND)=279.394 E(ANGL)=394.395 | | E(IMPR)=78.510 E(VDW )=15.616 E(CDIH)=24.774 E(NOE )=7.132 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1589.213 E(kin)=797.644 temperature=994.777 | | Etotal =791.569 grad(E)=70.704 E(BOND)=280.819 E(ANGL)=381.536 | | E(IMPR)=76.410 E(VDW )=16.904 E(CDIH)=19.814 E(NOE )=16.086 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1583.224 E(kin)=800.296 temperature=998.085 | | Etotal =782.928 grad(E)=69.060 E(BOND)=278.644 E(ANGL)=366.212 | | E(IMPR)=82.139 E(VDW )=15.855 E(CDIH)=30.734 E(NOE )=9.343 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1586.648 E(kin)=796.961 temperature=993.926 | | Etotal =789.687 grad(E)=71.635 E(BOND)=299.977 E(ANGL)=371.882 | | E(IMPR)=62.250 E(VDW )=14.177 E(CDIH)=27.230 E(NOE )=14.171 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1604.317 E(kin)=825.487 temperature=1029.501 | | Etotal =778.830 grad(E)=69.206 E(BOND)=258.735 E(ANGL)=391.584 | | E(IMPR)=69.918 E(VDW )=14.537 E(CDIH)=28.955 E(NOE )=15.101 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1601.479 E(kin)=767.562 temperature=957.260 | | Etotal =833.917 grad(E)=71.877 E(BOND)=302.312 E(ANGL)=415.487 | | E(IMPR)=58.157 E(VDW )=15.553 E(CDIH)=20.315 E(NOE )=22.092 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2960.546 E(kin)=786.036 temperature=980.300 | | Etotal =2174.510 grad(E)=162.099 E(BOND)=269.043 E(ANGL)=964.813 | | E(IMPR)=878.584 E(VDW )=16.691 E(CDIH)=26.063 E(NOE )=19.316 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1824.091 E(kin)=828.302 temperature=1033.013 | | Etotal =995.789 grad(E)=111.565 E(BOND)=333.258 E(ANGL)=414.508 | | E(IMPR)=178.092 E(VDW )=17.268 E(CDIH)=28.960 E(NOE )=23.703 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1751.181 E(kin)=829.185 temperature=1034.114 | | Etotal =921.995 grad(E)=102.706 E(BOND)=255.820 E(ANGL)=421.182 | | E(IMPR)=173.602 E(VDW )=17.178 E(CDIH)=36.469 E(NOE )=17.745 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1724.466 E(kin)=747.833 temperature=932.656 | | Etotal =976.633 grad(E)=103.399 E(BOND)=335.993 E(ANGL)=426.635 | | E(IMPR)=148.511 E(VDW )=15.340 E(CDIH)=33.500 E(NOE )=16.655 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1720.268 E(kin)=851.066 temperature=1061.403 | | Etotal =869.201 grad(E)=100.171 E(BOND)=251.090 E(ANGL)=405.549 | | E(IMPR)=136.021 E(VDW )=14.569 E(CDIH)=41.485 E(NOE )=20.487 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1729.843 E(kin)=817.175 temperature=1019.135 | | Etotal =912.668 grad(E)=100.261 E(BOND)=265.534 E(ANGL)=408.182 | | E(IMPR)=167.967 E(VDW )=14.890 E(CDIH)=35.128 E(NOE )=20.967 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1729.516 E(kin)=836.400 temperature=1043.111 | | Etotal =893.116 grad(E)=98.758 E(BOND)=276.079 E(ANGL)=388.431 | | E(IMPR)=167.136 E(VDW )=14.309 E(CDIH)=32.493 E(NOE )=14.668 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1722.973 E(kin)=821.079 temperature=1024.005 | | Etotal =901.893 grad(E)=99.488 E(BOND)=293.014 E(ANGL)=416.735 | | E(IMPR)=117.259 E(VDW )=14.247 E(CDIH)=41.643 E(NOE )=18.995 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1735.785 E(kin)=791.352 temperature=986.931 | | Etotal =944.432 grad(E)=102.493 E(BOND)=287.677 E(ANGL)=450.836 | | E(IMPR)=133.731 E(VDW )=15.112 E(CDIH)=35.487 E(NOE )=21.589 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1739.987 E(kin)=816.558 temperature=1018.366 | | Etotal =923.429 grad(E)=103.507 E(BOND)=295.034 E(ANGL)=436.479 | | E(IMPR)=128.502 E(VDW )=14.616 E(CDIH)=29.710 E(NOE )=19.089 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1748.324 E(kin)=794.214 temperature=990.500 | | Etotal =954.110 grad(E)=105.729 E(BOND)=339.249 E(ANGL)=441.364 | | E(IMPR)=106.342 E(VDW )=14.953 E(CDIH)=36.976 E(NOE )=15.225 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1714.411 E(kin)=803.417 temperature=1001.977 | | Etotal =910.994 grad(E)=98.499 E(BOND)=286.064 E(ANGL)=414.641 | | E(IMPR)=143.409 E(VDW )=15.792 E(CDIH)=37.552 E(NOE )=13.536 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1740.275 E(kin)=844.923 temperature=1053.741 | | Etotal =895.352 grad(E)=101.818 E(BOND)=321.628 E(ANGL)=382.581 | | E(IMPR)=121.108 E(VDW )=14.520 E(CDIH)=30.216 E(NOE )=25.298 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1756.759 E(kin)=779.338 temperature=971.947 | | Etotal =977.421 grad(E)=109.746 E(BOND)=293.976 E(ANGL)=456.967 | | E(IMPR)=162.770 E(VDW )=15.237 E(CDIH)=33.389 E(NOE )=15.082 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1763.392 E(kin)=784.641 temperature=978.561 | | Etotal =978.751 grad(E)=110.411 E(BOND)=300.161 E(ANGL)=455.002 | | E(IMPR)=152.685 E(VDW )=14.436 E(CDIH)=35.249 E(NOE )=21.218 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1746.606 E(kin)=808.717 temperature=1008.587 | | Etotal =937.888 grad(E)=108.661 E(BOND)=325.132 E(ANGL)=440.168 | | E(IMPR)=112.050 E(VDW )=14.479 E(CDIH)=30.966 E(NOE )=15.092 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1755.752 E(kin)=790.372 temperature=985.708 | | Etotal =965.380 grad(E)=105.880 E(BOND)=335.812 E(ANGL)=404.209 | | E(IMPR)=167.676 E(VDW )=15.514 E(CDIH)=28.801 E(NOE )=13.367 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1734.193 E(kin)=765.498 temperature=954.686 | | Etotal =968.696 grad(E)=105.133 E(BOND)=298.164 E(ANGL)=484.947 | | E(IMPR)=117.447 E(VDW )=15.500 E(CDIH)=29.904 E(NOE )=22.734 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1740.150 E(kin)=834.396 temperature=1040.613 | | Etotal =905.753 grad(E)=100.634 E(BOND)=300.341 E(ANGL)=427.613 | | E(IMPR)=103.997 E(VDW )=15.660 E(CDIH)=36.908 E(NOE )=21.234 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1722.027 E(kin)=827.840 temperature=1032.436 | | Etotal =894.188 grad(E)=100.007 E(BOND)=298.856 E(ANGL)=397.155 | | E(IMPR)=128.813 E(VDW )=15.087 E(CDIH)=32.818 E(NOE )=21.458 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1748.489 E(kin)=769.179 temperature=959.278 | | Etotal =979.310 grad(E)=108.095 E(BOND)=370.964 E(ANGL)=440.814 | | E(IMPR)=104.332 E(VDW )=15.378 E(CDIH)=28.801 E(NOE )=19.020 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1737.587 E(kin)=819.934 temperature=1022.577 | | Etotal =917.653 grad(E)=102.428 E(BOND)=340.913 E(ANGL)=392.416 | | E(IMPR)=122.619 E(VDW )=15.230 E(CDIH)=33.999 E(NOE )=12.475 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1731.641 E(kin)=853.025 temperature=1063.845 | | Etotal =878.616 grad(E)=100.072 E(BOND)=290.373 E(ANGL)=402.531 | | E(IMPR)=114.425 E(VDW )=16.200 E(CDIH)=32.075 E(NOE )=23.013 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1713.851 E(kin)=756.483 temperature=943.444 | | Etotal =957.368 grad(E)=102.465 E(BOND)=332.121 E(ANGL)=418.007 | | E(IMPR)=136.295 E(VDW )=16.742 E(CDIH)=27.645 E(NOE )=26.557 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1735.773 E(kin)=766.362 temperature=955.764 | | Etotal =969.412 grad(E)=105.005 E(BOND)=332.697 E(ANGL)=455.431 | | E(IMPR)=114.958 E(VDW )=16.108 E(CDIH)=30.418 E(NOE )=19.800 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1741.989 E(kin)=786.339 temperature=980.679 | | Etotal =955.650 grad(E)=104.200 E(BOND)=324.507 E(ANGL)=453.492 | | E(IMPR)=109.101 E(VDW )=15.642 E(CDIH)=36.064 E(NOE )=16.844 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1716.727 E(kin)=801.952 temperature=1000.151 | | Etotal =914.774 grad(E)=98.423 E(BOND)=286.799 E(ANGL)=468.215 | | E(IMPR)=98.767 E(VDW )=14.702 E(CDIH)=27.302 E(NOE )=18.990 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1720.920 E(kin)=796.010 temperature=992.740 | | Etotal =924.910 grad(E)=102.417 E(BOND)=311.809 E(ANGL)=453.117 | | E(IMPR)=95.693 E(VDW )=13.257 E(CDIH)=33.459 E(NOE )=17.575 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1735.458 E(kin)=793.832 temperature=990.023 | | Etotal =941.626 grad(E)=106.269 E(BOND)=353.857 E(ANGL)=417.206 | | E(IMPR)=97.906 E(VDW )=13.241 E(CDIH)=29.153 E(NOE )=30.263 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1709.586 E(kin)=777.053 temperature=969.097 | | Etotal =932.533 grad(E)=101.757 E(BOND)=310.274 E(ANGL)=444.540 | | E(IMPR)=111.628 E(VDW )=12.186 E(CDIH)=31.900 E(NOE )=22.006 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1730.618 E(kin)=776.392 temperature=968.273 | | Etotal =954.227 grad(E)=101.900 E(BOND)=345.233 E(ANGL)=439.702 | | E(IMPR)=102.027 E(VDW )=13.021 E(CDIH)=39.528 E(NOE )=14.715 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1749.193 E(kin)=802.226 temperature=1000.492 | | Etotal =946.967 grad(E)=103.128 E(BOND)=339.356 E(ANGL)=425.524 | | E(IMPR)=107.055 E(VDW )=12.575 E(CDIH)=44.118 E(NOE )=18.340 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1734.731 E(kin)=814.997 temperature=1016.419 | | Etotal =919.734 grad(E)=102.613 E(BOND)=295.985 E(ANGL)=451.334 | | E(IMPR)=104.375 E(VDW )=12.680 E(CDIH)=45.148 E(NOE )=10.213 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1730.488 E(kin)=821.369 temperature=1024.366 | | Etotal =909.119 grad(E)=100.335 E(BOND)=281.519 E(ANGL)=444.721 | | E(IMPR)=113.242 E(VDW )=13.047 E(CDIH)=43.957 E(NOE )=12.634 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1728.438 E(kin)=827.142 temperature=1031.565 | | Etotal =901.296 grad(E)=101.947 E(BOND)=268.613 E(ANGL)=426.073 | | E(IMPR)=130.362 E(VDW )=13.640 E(CDIH)=44.561 E(NOE )=18.047 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1734.644 E(kin)=792.396 temperature=988.232 | | Etotal =942.248 grad(E)=101.702 E(BOND)=323.009 E(ANGL)=445.558 | | E(IMPR)=115.053 E(VDW )=13.748 E(CDIH)=34.344 E(NOE )=10.537 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1713.452 E(kin)=799.652 temperature=997.282 | | Etotal =913.800 grad(E)=99.588 E(BOND)=355.068 E(ANGL)=388.560 | | E(IMPR)=107.152 E(VDW )=14.078 E(CDIH)=32.628 E(NOE )=16.314 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1714.962 E(kin)=854.109 temperature=1065.198 | | Etotal =860.853 grad(E)=99.626 E(BOND)=327.285 E(ANGL)=347.159 | | E(IMPR)=118.630 E(VDW )=15.271 E(CDIH)=33.577 E(NOE )=18.931 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1742.871 E(kin)=765.020 temperature=954.090 | | Etotal =977.851 grad(E)=107.618 E(BOND)=303.082 E(ANGL)=477.531 | | E(IMPR)=130.130 E(VDW )=13.844 E(CDIH)=35.565 E(NOE )=17.698 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1754.166 E(kin)=756.925 temperature=943.994 | | Etotal =997.242 grad(E)=110.502 E(BOND)=301.003 E(ANGL)=500.661 | | E(IMPR)=128.928 E(VDW )=13.575 E(CDIH)=39.019 E(NOE )=14.056 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1729.834 E(kin)=750.425 temperature=935.889 | | Etotal =979.409 grad(E)=110.490 E(BOND)=350.276 E(ANGL)=463.649 | | E(IMPR)=106.068 E(VDW )=13.628 E(CDIH)=30.402 E(NOE )=15.387 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1725.641 E(kin)=875.725 temperature=1092.156 | | Etotal =849.916 grad(E)=102.991 E(BOND)=280.710 E(ANGL)=376.383 | | E(IMPR)=135.324 E(VDW )=13.156 E(CDIH)=31.660 E(NOE )=12.682 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1719.547 E(kin)=794.505 temperature=990.862 | | Etotal =925.042 grad(E)=102.657 E(BOND)=310.098 E(ANGL)=425.048 | | E(IMPR)=130.715 E(VDW )=13.482 E(CDIH)=28.049 E(NOE )=17.649 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1717.247 E(kin)=791.904 temperature=987.619 | | Etotal =925.343 grad(E)=104.056 E(BOND)=329.728 E(ANGL)=410.724 | | E(IMPR)=122.632 E(VDW )=14.458 E(CDIH)=29.042 E(NOE )=18.757 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1741.491 E(kin)=778.047 temperature=970.337 | | Etotal =963.444 grad(E)=104.352 E(BOND)=330.148 E(ANGL)=454.490 | | E(IMPR)=116.649 E(VDW )=15.388 E(CDIH)=27.155 E(NOE )=19.616 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1731.968 E(kin)=851.797 temperature=1062.314 | | Etotal =880.171 grad(E)=102.866 E(BOND)=293.631 E(ANGL)=393.765 | | E(IMPR)=128.255 E(VDW )=14.757 E(CDIH)=26.054 E(NOE )=23.709 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1717.361 E(kin)=822.395 temperature=1025.645 | | Etotal =894.966 grad(E)=104.646 E(BOND)=297.793 E(ANGL)=408.918 | | E(IMPR)=130.755 E(VDW )=15.559 E(CDIH)=27.799 E(NOE )=14.141 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1725.379 E(kin)=822.835 temperature=1026.195 | | Etotal =902.544 grad(E)=105.011 E(BOND)=302.051 E(ANGL)=421.855 | | E(IMPR)=114.651 E(VDW )=15.526 E(CDIH)=35.208 E(NOE )=13.252 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1719.796 E(kin)=816.842 temperature=1018.720 | | Etotal =902.955 grad(E)=103.459 E(BOND)=324.381 E(ANGL)=402.994 | | E(IMPR)=103.565 E(VDW )=15.793 E(CDIH)=39.972 E(NOE )=16.249 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1748.140 E(kin)=804.758 temperature=1003.650 | | Etotal =943.382 grad(E)=102.231 E(BOND)=289.412 E(ANGL)=446.782 | | E(IMPR)=122.389 E(VDW )=15.575 E(CDIH)=42.832 E(NOE )=26.392 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1722.963 E(kin)=771.691 temperature=962.410 | | Etotal =951.272 grad(E)=104.465 E(BOND)=340.296 E(ANGL)=429.258 | | E(IMPR)=113.741 E(VDW )=14.882 E(CDIH)=39.870 E(NOE )=13.224 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1732.382 E(kin)=798.874 temperature=996.311 | | Etotal =933.508 grad(E)=105.815 E(BOND)=312.966 E(ANGL)=415.209 | | E(IMPR)=141.178 E(VDW )=14.533 E(CDIH)=35.008 E(NOE )=14.614 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1726.599 E(kin)=788.988 temperature=983.983 | | Etotal =937.611 grad(E)=103.035 E(BOND)=365.393 E(ANGL)=410.641 | | E(IMPR)=106.516 E(VDW )=13.943 E(CDIH)=26.765 E(NOE )=14.352 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1717.824 E(kin)=784.634 temperature=978.552 | | Etotal =933.190 grad(E)=107.132 E(BOND)=298.075 E(ANGL)=425.987 | | E(IMPR)=138.780 E(VDW )=14.883 E(CDIH)=29.994 E(NOE )=25.471 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1711.374 E(kin)=794.476 temperature=990.826 | | Etotal =916.898 grad(E)=103.816 E(BOND)=326.340 E(ANGL)=387.406 | | E(IMPR)=135.406 E(VDW )=15.952 E(CDIH)=35.864 E(NOE )=15.931 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1726.563 E(kin)=762.405 temperature=950.830 | | Etotal =964.157 grad(E)=106.342 E(BOND)=325.827 E(ANGL)=470.720 | | E(IMPR)=104.425 E(VDW )=16.962 E(CDIH)=32.918 E(NOE )=13.305 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1724.799 E(kin)=793.453 temperature=989.551 | | Etotal =931.345 grad(E)=103.563 E(BOND)=365.798 E(ANGL)=377.661 | | E(IMPR)=124.456 E(VDW )=15.607 E(CDIH)=26.774 E(NOE )=21.049 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1702.486 E(kin)=801.461 temperature=999.538 | | Etotal =901.025 grad(E)=103.830 E(BOND)=337.222 E(ANGL)=388.771 | | E(IMPR)=113.122 E(VDW )=15.710 E(CDIH)=28.460 E(NOE )=17.741 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1747.302 E(kin)=766.471 temperature=955.900 | | Etotal =980.831 grad(E)=110.724 E(BOND)=320.258 E(ANGL)=466.143 | | E(IMPR)=123.787 E(VDW )=15.395 E(CDIH)=29.470 E(NOE )=25.778 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1735.492 E(kin)=818.049 temperature=1020.225 | | Etotal =917.443 grad(E)=107.268 E(BOND)=320.248 E(ANGL)=393.886 | | E(IMPR)=136.728 E(VDW )=15.295 E(CDIH)=32.433 E(NOE )=18.852 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1697.876 E(kin)=814.681 temperature=1016.025 | | Etotal =883.195 grad(E)=101.898 E(BOND)=314.465 E(ANGL)=404.655 | | E(IMPR)=106.429 E(VDW )=14.287 E(CDIH)=27.540 E(NOE )=15.820 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1714.215 E(kin)=845.103 temperature=1053.965 | | Etotal =869.113 grad(E)=100.794 E(BOND)=276.716 E(ANGL)=406.766 | | E(IMPR)=118.945 E(VDW )=13.880 E(CDIH)=27.321 E(NOE )=25.484 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1705.183 E(kin)=774.387 temperature=965.773 | | Etotal =930.796 grad(E)=106.091 E(BOND)=352.086 E(ANGL)=401.397 | | E(IMPR)=121.188 E(VDW )=14.058 E(CDIH)=28.404 E(NOE )=13.662 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1707.528 E(kin)=828.813 temperature=1033.650 | | Etotal =878.715 grad(E)=98.014 E(BOND)=302.180 E(ANGL)=394.940 | | E(IMPR)=114.389 E(VDW )=14.195 E(CDIH)=34.350 E(NOE )=18.660 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1748.746 E(kin)=762.981 temperature=951.548 | | Etotal =985.765 grad(E)=107.716 E(BOND)=337.947 E(ANGL)=468.619 | | E(IMPR)=102.876 E(VDW )=13.935 E(CDIH)=39.198 E(NOE )=23.190 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1718.577 E(kin)=792.328 temperature=988.148 | | Etotal =926.249 grad(E)=103.683 E(BOND)=310.118 E(ANGL)=431.103 | | E(IMPR)=113.677 E(VDW )=13.737 E(CDIH)=39.892 E(NOE )=17.722 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1729.122 E(kin)=774.267 temperature=965.623 | | Etotal =954.855 grad(E)=105.917 E(BOND)=276.350 E(ANGL)=486.601 | | E(IMPR)=130.930 E(VDW )=13.618 E(CDIH)=31.142 E(NOE )=16.214 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1739.687 E(kin)=789.202 temperature=984.250 | | Etotal =950.485 grad(E)=106.326 E(BOND)=308.814 E(ANGL)=452.567 | | E(IMPR)=126.417 E(VDW )=14.071 E(CDIH)=33.197 E(NOE )=15.418 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1704.448 E(kin)=796.287 temperature=993.085 | | Etotal =908.161 grad(E)=100.498 E(BOND)=296.901 E(ANGL)=421.793 | | E(IMPR)=116.094 E(VDW )=12.652 E(CDIH)=34.073 E(NOE )=26.648 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1711.502 E(kin)=808.424 temperature=1008.222 | | Etotal =903.078 grad(E)=104.951 E(BOND)=349.322 E(ANGL)=382.500 | | E(IMPR)=106.621 E(VDW )=12.550 E(CDIH)=35.007 E(NOE )=17.077 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1714.766 E(kin)=742.631 temperature=926.168 | | Etotal =972.135 grad(E)=104.888 E(BOND)=331.202 E(ANGL)=439.432 | | E(IMPR)=145.314 E(VDW )=12.661 E(CDIH)=30.019 E(NOE )=13.508 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1715.902 E(kin)=811.696 temperature=1012.302 | | Etotal =904.205 grad(E)=99.679 E(BOND)=295.655 E(ANGL)=429.079 | | E(IMPR)=110.936 E(VDW )=12.772 E(CDIH)=38.670 E(NOE )=17.094 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1719.123 E(kin)=777.031 temperature=969.070 | | Etotal =942.092 grad(E)=106.179 E(BOND)=322.854 E(ANGL)=451.234 | | E(IMPR)=108.349 E(VDW )=13.550 E(CDIH)=32.035 E(NOE )=14.069 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1708.711 E(kin)=806.182 temperature=1005.426 | | Etotal =902.529 grad(E)=104.828 E(BOND)=299.043 E(ANGL)=426.232 | | E(IMPR)=122.757 E(VDW )=13.079 E(CDIH)=28.446 E(NOE )=12.971 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1727.483 E(kin)=802.110 temperature=1000.347 | | Etotal =925.374 grad(E)=102.546 E(BOND)=283.762 E(ANGL)=429.985 | | E(IMPR)=131.855 E(VDW )=15.237 E(CDIH)=34.456 E(NOE )=30.078 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1766.079 E(kin)=842.690 temperature=1050.957 | | Etotal =923.389 grad(E)=102.410 E(BOND)=316.972 E(ANGL)=411.406 | | E(IMPR)=115.281 E(VDW )=16.397 E(CDIH)=39.145 E(NOE )=24.188 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1743.912 E(kin)=808.727 temperature=1008.599 | | Etotal =935.185 grad(E)=105.918 E(BOND)=301.902 E(ANGL)=434.042 | | E(IMPR)=132.222 E(VDW )=17.845 E(CDIH)=32.283 E(NOE )=16.892 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1720.034 E(kin)=796.074 temperature=992.820 | | Etotal =923.960 grad(E)=103.528 E(BOND)=306.340 E(ANGL)=415.312 | | E(IMPR)=125.495 E(VDW )=17.914 E(CDIH)=42.695 E(NOE )=16.204 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1736.028 E(kin)=801.802 temperature=999.963 | | Etotal =934.226 grad(E)=103.072 E(BOND)=310.534 E(ANGL)=426.419 | | E(IMPR)=111.000 E(VDW )=20.448 E(CDIH)=44.890 E(NOE )=20.936 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1739.418 E(kin)=816.601 temperature=1018.420 | | Etotal =922.817 grad(E)=102.126 E(BOND)=287.696 E(ANGL)=437.225 | | E(IMPR)=131.142 E(VDW )=20.042 E(CDIH)=35.804 E(NOE )=10.909 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1714.230 E(kin)=775.222 temperature=966.814 | | Etotal =939.008 grad(E)=103.689 E(BOND)=297.924 E(ANGL)=438.128 | | E(IMPR)=129.653 E(VDW )=19.565 E(CDIH)=30.238 E(NOE )=23.500 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1755.235 E(kin)=773.269 temperature=964.378 | | Etotal =981.966 grad(E)=107.079 E(BOND)=322.836 E(ANGL)=441.801 | | E(IMPR)=141.073 E(VDW )=19.065 E(CDIH)=28.603 E(NOE )=28.588 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1734.666 E(kin)=788.046 temperature=982.808 | | Etotal =946.620 grad(E)=104.172 E(BOND)=295.352 E(ANGL)=454.353 | | E(IMPR)=130.986 E(VDW )=20.022 E(CDIH)=33.503 E(NOE )=12.404 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1720.149 E(kin)=833.031 temperature=1038.910 | | Etotal =887.119 grad(E)=101.333 E(BOND)=314.685 E(ANGL)=399.982 | | E(IMPR)=107.620 E(VDW )=20.085 E(CDIH)=29.077 E(NOE )=15.669 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1748.961 E(kin)=767.413 temperature=957.075 | | Etotal =981.548 grad(E)=108.156 E(BOND)=293.322 E(ANGL)=458.732 | | E(IMPR)=153.031 E(VDW )=21.952 E(CDIH)=29.517 E(NOE )=24.994 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1730.404 E(kin)=838.026 temperature=1045.140 | | Etotal =892.378 grad(E)=96.737 E(BOND)=290.180 E(ANGL)=428.008 | | E(IMPR)=107.110 E(VDW )=21.657 E(CDIH)=28.624 E(NOE )=16.799 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1734.360 E(kin)=835.893 temperature=1042.479 | | Etotal =898.467 grad(E)=98.468 E(BOND)=327.795 E(ANGL)=412.066 | | E(IMPR)=88.529 E(VDW )=21.202 E(CDIH)=28.123 E(NOE )=20.753 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1738.412 E(kin)=784.359 temperature=978.209 | | Etotal =954.054 grad(E)=104.625 E(BOND)=303.523 E(ANGL)=468.106 | | E(IMPR)=113.057 E(VDW )=21.063 E(CDIH)=30.184 E(NOE )=18.120 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1724.145 E(kin)=779.345 temperature=971.956 | | Etotal =944.800 grad(E)=103.024 E(BOND)=325.727 E(ANGL)=411.320 | | E(IMPR)=124.910 E(VDW )=20.517 E(CDIH)=31.769 E(NOE )=30.558 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1736.510 E(kin)=749.689 temperature=934.971 | | Etotal =986.821 grad(E)=107.126 E(BOND)=340.145 E(ANGL)=452.287 | | E(IMPR)=125.591 E(VDW )=20.762 E(CDIH)=27.827 E(NOE )=20.209 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1727.644 E(kin)=828.974 temperature=1033.851 | | Etotal =898.670 grad(E)=101.509 E(BOND)=314.505 E(ANGL)=414.903 | | E(IMPR)=95.248 E(VDW )=19.345 E(CDIH)=32.055 E(NOE )=22.614 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1722.272 E(kin)=791.012 temperature=986.507 | | Etotal =931.259 grad(E)=100.360 E(BOND)=323.466 E(ANGL)=429.594 | | E(IMPR)=109.655 E(VDW )=19.247 E(CDIH)=30.890 E(NOE )=18.408 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1735.796 E(kin)=787.862 temperature=982.578 | | Etotal =947.934 grad(E)=105.011 E(BOND)=340.980 E(ANGL)=417.229 | | E(IMPR)=127.330 E(VDW )=19.536 E(CDIH)=26.890 E(NOE )=15.969 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1708.966 E(kin)=781.982 temperature=975.245 | | Etotal =926.984 grad(E)=102.016 E(BOND)=317.793 E(ANGL)=442.780 | | E(IMPR)=96.485 E(VDW )=19.848 E(CDIH)=27.730 E(NOE )=22.348 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1714.482 E(kin)=758.874 temperature=946.426 | | Etotal =955.608 grad(E)=106.182 E(BOND)=309.971 E(ANGL)=454.081 | | E(IMPR)=125.841 E(VDW )=19.303 E(CDIH)=29.094 E(NOE )=17.318 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1715.456 E(kin)=819.237 temperature=1021.707 | | Etotal =896.219 grad(E)=102.934 E(BOND)=275.681 E(ANGL)=430.195 | | E(IMPR)=121.453 E(VDW )=19.091 E(CDIH)=30.179 E(NOE )=19.620 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1728.903 E(kin)=811.396 temperature=1011.928 | | Etotal =917.508 grad(E)=106.200 E(BOND)=304.952 E(ANGL)=444.804 | | E(IMPR)=99.907 E(VDW )=19.380 E(CDIH)=34.793 E(NOE )=13.671 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1728.123 E(kin)=801.378 temperature=999.435 | | Etotal =926.745 grad(E)=105.726 E(BOND)=321.170 E(ANGL)=413.574 | | E(IMPR)=124.303 E(VDW )=18.541 E(CDIH)=27.306 E(NOE )=21.851 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1717.860 E(kin)=757.702 temperature=944.965 | | Etotal =960.158 grad(E)=105.191 E(BOND)=341.640 E(ANGL)=439.911 | | E(IMPR)=122.556 E(VDW )=17.280 E(CDIH)=23.070 E(NOE )=15.701 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1719.670 E(kin)=796.695 temperature=993.594 | | Etotal =922.975 grad(E)=103.439 E(BOND)=299.852 E(ANGL)=444.140 | | E(IMPR)=112.014 E(VDW )=17.764 E(CDIH)=23.571 E(NOE )=25.633 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1692.257 E(kin)=817.048 temperature=1018.977 | | Etotal =875.209 grad(E)=99.491 E(BOND)=301.987 E(ANGL)=415.253 | | E(IMPR)=98.390 E(VDW )=17.463 E(CDIH)=25.187 E(NOE )=16.929 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1716.138 E(kin)=825.457 temperature=1029.464 | | Etotal =890.681 grad(E)=102.683 E(BOND)=273.756 E(ANGL)=409.277 | | E(IMPR)=131.370 E(VDW )=18.467 E(CDIH)=36.041 E(NOE )=21.771 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1721.263 E(kin)=757.005 temperature=944.095 | | Etotal =964.258 grad(E)=105.605 E(BOND)=325.018 E(ANGL)=424.093 | | E(IMPR)=134.870 E(VDW )=19.247 E(CDIH)=31.073 E(NOE )=29.956 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1739.063 E(kin)=776.106 temperature=967.916 | | Etotal =962.958 grad(E)=105.668 E(BOND)=271.701 E(ANGL)=508.072 | | E(IMPR)=109.636 E(VDW )=19.480 E(CDIH)=30.053 E(NOE )=24.015 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1731.068 E(kin)=778.998 temperature=971.524 | | Etotal =952.069 grad(E)=106.822 E(BOND)=306.200 E(ANGL)=441.343 | | E(IMPR)=135.158 E(VDW )=18.025 E(CDIH)=26.533 E(NOE )=24.809 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1723.540 E(kin)=799.936 temperature=997.635 | | Etotal =923.605 grad(E)=102.513 E(BOND)=326.044 E(ANGL)=424.908 | | E(IMPR)=107.766 E(VDW )=19.172 E(CDIH)=27.487 E(NOE )=18.228 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1714.469 E(kin)=761.865 temperature=950.156 | | Etotal =952.604 grad(E)=103.253 E(BOND)=324.159 E(ANGL)=426.652 | | E(IMPR)=136.863 E(VDW )=18.351 E(CDIH)=27.176 E(NOE )=19.402 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1706.193 E(kin)=796.319 temperature=993.125 | | Etotal =909.874 grad(E)=102.354 E(BOND)=335.622 E(ANGL)=394.770 | | E(IMPR)=119.967 E(VDW )=16.125 E(CDIH)=25.669 E(NOE )=17.721 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1695.140 E(kin)=857.081 temperature=1068.904 | | Etotal =838.059 grad(E)=94.776 E(BOND)=268.285 E(ANGL)=419.476 | | E(IMPR)=89.666 E(VDW )=18.035 E(CDIH)=30.094 E(NOE )=12.502 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1728.258 E(kin)=786.175 temperature=980.473 | | Etotal =942.083 grad(E)=103.884 E(BOND)=308.690 E(ANGL)=414.281 | | E(IMPR)=144.018 E(VDW )=18.439 E(CDIH)=37.323 E(NOE )=19.333 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1733.598 E(kin)=780.811 temperature=973.785 | | Etotal =952.787 grad(E)=107.320 E(BOND)=343.911 E(ANGL)=423.141 | | E(IMPR)=116.079 E(VDW )=17.020 E(CDIH)=36.305 E(NOE )=16.332 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1733.383 E(kin)=816.500 temperature=1018.294 | | Etotal =916.883 grad(E)=102.583 E(BOND)=286.294 E(ANGL)=426.066 | | E(IMPR)=138.185 E(VDW )=16.250 E(CDIH)=31.485 E(NOE )=18.603 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1725.864 E(kin)=822.749 temperature=1026.087 | | Etotal =903.115 grad(E)=100.795 E(BOND)=305.308 E(ANGL)=398.886 | | E(IMPR)=131.035 E(VDW )=16.694 E(CDIH)=37.386 E(NOE )=13.806 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1732.113 E(kin)=804.134 temperature=1002.872 | | Etotal =927.979 grad(E)=102.071 E(BOND)=332.530 E(ANGL)=384.767 | | E(IMPR)=143.533 E(VDW )=16.087 E(CDIH)=34.943 E(NOE )=16.119 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1732.983 E(kin)=768.006 temperature=957.815 | | Etotal =964.977 grad(E)=105.708 E(BOND)=322.903 E(ANGL)=449.365 | | E(IMPR)=125.370 E(VDW )=15.964 E(CDIH)=36.460 E(NOE )=14.914 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1739.264 E(kin)=804.433 temperature=1003.244 | | Etotal =934.831 grad(E)=99.933 E(BOND)=347.614 E(ANGL)=430.534 | | E(IMPR)=91.101 E(VDW )=16.228 E(CDIH)=35.608 E(NOE )=13.745 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1721.326 E(kin)=793.644 temperature=989.789 | | Etotal =927.682 grad(E)=99.235 E(BOND)=328.855 E(ANGL)=419.800 | | E(IMPR)=101.190 E(VDW )=16.731 E(CDIH)=35.732 E(NOE )=25.373 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1733.463 E(kin)=796.175 temperature=992.945 | | Etotal =937.289 grad(E)=100.332 E(BOND)=324.259 E(ANGL)=450.991 | | E(IMPR)=93.377 E(VDW )=15.896 E(CDIH)=32.510 E(NOE )=20.256 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1744.550 E(kin)=755.237 temperature=941.890 | | Etotal =989.313 grad(E)=109.838 E(BOND)=326.518 E(ANGL)=493.878 | | E(IMPR)=98.858 E(VDW )=14.299 E(CDIH)=28.382 E(NOE )=27.378 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1719.952 E(kin)=788.803 temperature=983.752 | | Etotal =931.148 grad(E)=103.099 E(BOND)=311.778 E(ANGL)=441.732 | | E(IMPR)=109.417 E(VDW )=13.787 E(CDIH)=34.094 E(NOE )=20.340 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1730.434 E(kin)=819.452 temperature=1021.976 | | Etotal =910.982 grad(E)=103.195 E(BOND)=326.312 E(ANGL)=394.311 | | E(IMPR)=128.869 E(VDW )=14.030 E(CDIH)=33.643 E(NOE )=13.817 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1743.300 E(kin)=782.127 temperature=975.426 | | Etotal =961.173 grad(E)=105.164 E(BOND)=322.866 E(ANGL)=441.789 | | E(IMPR)=130.604 E(VDW )=14.363 E(CDIH)=39.894 E(NOE )=11.656 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1744.448 E(kin)=805.645 temperature=1004.756 | | Etotal =938.802 grad(E)=106.239 E(BOND)=323.762 E(ANGL)=424.777 | | E(IMPR)=118.012 E(VDW )=15.052 E(CDIH)=39.476 E(NOE )=17.724 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1732.236 E(kin)=800.414 temperature=998.233 | | Etotal =931.822 grad(E)=105.015 E(BOND)=304.802 E(ANGL)=432.671 | | E(IMPR)=131.287 E(VDW )=14.373 E(CDIH)=35.546 E(NOE )=13.144 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1737.280 E(kin)=818.720 temperature=1021.062 | | Etotal =918.561 grad(E)=108.307 E(BOND)=276.849 E(ANGL)=448.185 | | E(IMPR)=118.490 E(VDW )=15.509 E(CDIH)=30.760 E(NOE )=28.768 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1755.433 E(kin)=744.453 temperature=928.440 | | Etotal =1010.981 grad(E)=110.555 E(BOND)=344.467 E(ANGL)=473.710 | | E(IMPR)=124.352 E(VDW )=16.289 E(CDIH)=31.831 E(NOE )=20.332 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1740.092 E(kin)=804.242 temperature=1003.006 | | Etotal =935.850 grad(E)=107.089 E(BOND)=327.583 E(ANGL)=457.673 | | E(IMPR)=86.604 E(VDW )=15.457 E(CDIH)=32.119 E(NOE )=16.414 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1731.993 E(kin)=834.430 temperature=1040.655 | | Etotal =897.562 grad(E)=99.571 E(BOND)=297.938 E(ANGL)=410.273 | | E(IMPR)=117.825 E(VDW )=16.676 E(CDIH)=39.827 E(NOE )=15.022 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1735.188 E(kin)=803.185 temperature=1001.687 | | Etotal =932.003 grad(E)=103.254 E(BOND)=298.257 E(ANGL)=424.326 | | E(IMPR)=135.440 E(VDW )=17.067 E(CDIH)=36.970 E(NOE )=19.943 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1751.290 E(kin)=785.289 temperature=979.369 | | Etotal =966.001 grad(E)=101.749 E(BOND)=312.022 E(ANGL)=471.154 | | E(IMPR)=114.500 E(VDW )=16.873 E(CDIH)=34.778 E(NOE )=16.674 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1728.031 E(kin)=799.686 temperature=997.324 | | Etotal =928.345 grad(E)=99.239 E(BOND)=286.106 E(ANGL)=444.671 | | E(IMPR)=128.982 E(VDW )=17.653 E(CDIH)=29.724 E(NOE )=21.208 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1735.632 E(kin)=796.307 temperature=993.110 | | Etotal =939.325 grad(E)=104.657 E(BOND)=281.840 E(ANGL)=489.660 | | E(IMPR)=107.278 E(VDW )=19.209 E(CDIH)=25.227 E(NOE )=16.112 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1730.969 E(kin)=837.608 temperature=1044.619 | | Etotal =893.361 grad(E)=99.953 E(BOND)=277.056 E(ANGL)=430.715 | | E(IMPR)=118.416 E(VDW )=19.584 E(CDIH)=22.698 E(NOE )=24.891 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1746.724 E(kin)=798.146 temperature=995.404 | | Etotal =948.577 grad(E)=103.920 E(BOND)=286.509 E(ANGL)=472.255 | | E(IMPR)=121.026 E(VDW )=19.668 E(CDIH)=30.573 E(NOE )=18.547 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2887.167 E(kin)=792.519 temperature=988.385 | | Etotal =2094.649 grad(E)=122.099 E(BOND)=320.964 E(ANGL)=447.015 | | E(IMPR)=117.787 E(VDW )=12.899 E(CDIH)=1180.613 E(NOE )=15.371 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1539.873 E(kin)=720.034 temperature=897.986 | | Etotal =819.839 grad(E)=78.101 E(BOND)=230.428 E(ANGL)=374.044 | | E(IMPR)=78.048 E(VDW )=10.605 E(CDIH)=60.145 E(NOE )=66.569 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.945249 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1543.413 E(kin)=720.034 temperature=897.986 | | Etotal =823.379 grad(E)=78.102 E(BOND)=230.428 E(ANGL)=374.044 | | E(IMPR)=78.048 E(VDW )=14.145 E(CDIH)=60.145 E(NOE )=66.569 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1545.078 E(kin)=684.437 temperature=853.592 | | Etotal =860.641 grad(E)=87.790 E(BOND)=239.661 E(ANGL)=359.721 | | E(IMPR)=112.158 E(VDW )=15.447 E(CDIH)=40.181 E(NOE )=93.473 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948436 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1550.144 E(kin)=684.437 temperature=853.592 | | Etotal =865.707 grad(E)=87.791 E(BOND)=239.661 E(ANGL)=359.721 | | E(IMPR)=112.158 E(VDW )=20.513 E(CDIH)=40.181 E(NOE )=93.473 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1447.606 E(kin)=675.483 temperature=842.425 | | Etotal =772.123 grad(E)=77.105 E(BOND)=220.783 E(ANGL)=342.507 | | E(IMPR)=89.373 E(VDW )=13.739 E(CDIH)=55.958 E(NOE )=49.762 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991088 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1451.854 E(kin)=675.483 temperature=842.425 | | Etotal =776.371 grad(E)=77.109 E(BOND)=220.783 E(ANGL)=342.507 | | E(IMPR)=89.373 E(VDW )=17.987 E(CDIH)=55.958 E(NOE )=49.762 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1348.979 E(kin)=628.451 temperature=783.769 | | Etotal =720.528 grad(E)=80.796 E(BOND)=198.000 E(ANGL)=315.419 | | E(IMPR)=88.767 E(VDW )=20.568 E(CDIH)=53.428 E(NOE )=44.346 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979711 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1355.625 E(kin)=628.451 temperature=783.769 | | Etotal =727.174 grad(E)=80.801 E(BOND)=198.000 E(ANGL)=315.419 | | E(IMPR)=88.767 E(VDW )=27.214 E(CDIH)=53.428 E(NOE )=44.346 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1281.866 E(kin)=602.460 temperature=751.355 | | Etotal =679.406 grad(E)=73.531 E(BOND)=190.681 E(ANGL)=294.148 | | E(IMPR)=70.487 E(VDW )=20.550 E(CDIH)=38.792 E(NOE )=64.748 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00181 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1287.990 E(kin)=602.460 temperature=751.355 | | Etotal =685.530 grad(E)=73.532 E(BOND)=190.681 E(ANGL)=294.148 | | E(IMPR)=70.487 E(VDW )=26.674 E(CDIH)=38.792 E(NOE )=64.748 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1230.608 E(kin)=548.583 temperature=684.162 | | Etotal =682.025 grad(E)=78.584 E(BOND)=175.489 E(ANGL)=311.965 | | E(IMPR)=79.698 E(VDW )=26.161 E(CDIH)=39.704 E(NOE )=49.008 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977374 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1238.610 E(kin)=548.583 temperature=684.162 | | Etotal =690.027 grad(E)=78.601 E(BOND)=175.489 E(ANGL)=311.965 | | E(IMPR)=79.698 E(VDW )=34.163 E(CDIH)=39.704 E(NOE )=49.008 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1128.681 E(kin)=520.486 temperature=649.121 | | Etotal =608.195 grad(E)=76.969 E(BOND)=159.151 E(ANGL)=276.952 | | E(IMPR)=74.723 E(VDW )=22.677 E(CDIH)=29.275 E(NOE )=45.417 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998648 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1135.028 E(kin)=520.486 temperature=649.121 | | Etotal =614.542 grad(E)=76.977 E(BOND)=159.151 E(ANGL)=276.952 | | E(IMPR)=74.723 E(VDW )=29.025 E(CDIH)=29.275 E(NOE )=45.417 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1068.602 E(kin)=476.602 temperature=594.391 | | Etotal =592.001 grad(E)=70.176 E(BOND)=153.185 E(ANGL)=266.433 | | E(IMPR)=63.240 E(VDW )=24.518 E(CDIH)=22.328 E(NOE )=62.296 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990652 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1074.848 E(kin)=476.602 temperature=594.391 | | Etotal =598.246 grad(E)=70.197 E(BOND)=153.185 E(ANGL)=266.433 | | E(IMPR)=63.240 E(VDW )=30.764 E(CDIH)=22.328 E(NOE )=62.296 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=991.151 E(kin)=459.611 temperature=573.201 | | Etotal =531.541 grad(E)=67.755 E(BOND)=137.301 E(ANGL)=217.562 | | E(IMPR)=64.836 E(VDW )=34.063 E(CDIH)=10.378 E(NOE )=67.400 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04218 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1000.025 E(kin)=459.611 temperature=573.201 | | Etotal =540.415 grad(E)=67.751 E(BOND)=137.301 E(ANGL)=217.562 | | E(IMPR)=64.836 E(VDW )=42.937 E(CDIH)=10.378 E(NOE )=67.400 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=914.187 E(kin)=399.469 temperature=498.196 | | Etotal =514.717 grad(E)=68.409 E(BOND)=134.634 E(ANGL)=222.733 | | E(IMPR)=47.712 E(VDW )=28.663 E(CDIH)=27.609 E(NOE )=53.365 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996392 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=920.623 E(kin)=399.469 temperature=498.196 | | Etotal =521.154 grad(E)=68.442 E(BOND)=134.634 E(ANGL)=222.733 | | E(IMPR)=47.712 E(VDW )=35.100 E(CDIH)=27.609 E(NOE )=53.365 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=853.542 E(kin)=347.196 temperature=433.003 | | Etotal =506.346 grad(E)=65.173 E(BOND)=140.322 E(ANGL)=196.182 | | E(IMPR)=53.853 E(VDW )=41.239 E(CDIH)=20.241 E(NOE )=54.509 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962229 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=863.060 E(kin)=347.196 temperature=433.003 | | Etotal =515.865 grad(E)=65.192 E(BOND)=140.322 E(ANGL)=196.182 | | E(IMPR)=53.853 E(VDW )=50.757 E(CDIH)=20.241 E(NOE )=54.509 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=755.052 E(kin)=312.407 temperature=389.616 | | Etotal =442.645 grad(E)=59.133 E(BOND)=104.062 E(ANGL)=194.031 | | E(IMPR)=45.324 E(VDW )=23.592 E(CDIH)=18.854 E(NOE )=56.782 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974041 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=758.552 E(kin)=312.407 temperature=389.616 | | Etotal =446.145 grad(E)=59.136 E(BOND)=104.062 E(ANGL)=194.031 | | E(IMPR)=45.324 E(VDW )=27.092 E(CDIH)=18.854 E(NOE )=56.782 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=677.135 E(kin)=287.165 temperature=358.136 | | Etotal =389.970 grad(E)=56.053 E(BOND)=90.157 E(ANGL)=164.228 | | E(IMPR)=40.804 E(VDW )=19.306 E(CDIH)=19.423 E(NOE )=56.052 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02325 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=680.025 E(kin)=287.165 temperature=358.136 | | Etotal =392.861 grad(E)=56.064 E(BOND)=90.157 E(ANGL)=164.228 | | E(IMPR)=40.804 E(VDW )=22.197 E(CDIH)=19.423 E(NOE )=56.052 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=592.140 E(kin)=232.627 temperature=290.120 | | Etotal =359.513 grad(E)=53.138 E(BOND)=83.470 E(ANGL)=147.971 | | E(IMPR)=33.206 E(VDW )=22.126 E(CDIH)=12.580 E(NOE )=60.161 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967067 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=595.461 E(kin)=232.627 temperature=290.120 | | Etotal =362.834 grad(E)=53.181 E(BOND)=83.470 E(ANGL)=147.971 | | E(IMPR)=33.206 E(VDW )=25.446 E(CDIH)=12.580 E(NOE )=60.161 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=514.962 E(kin)=207.959 temperature=259.355 | | Etotal =307.003 grad(E)=46.787 E(BOND)=75.222 E(ANGL)=109.856 | | E(IMPR)=28.701 E(VDW )=10.084 E(CDIH)=16.759 E(NOE )=66.381 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03742 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=514.449 E(kin)=207.959 temperature=259.355 | | Etotal =306.490 grad(E)=46.785 E(BOND)=75.222 E(ANGL)=109.856 | | E(IMPR)=28.701 E(VDW )=9.571 E(CDIH)=16.759 E(NOE )=66.381 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=428.075 E(kin)=155.157 temperature=193.504 | | Etotal =272.917 grad(E)=43.771 E(BOND)=52.349 E(ANGL)=111.629 | | E(IMPR)=25.779 E(VDW )=16.151 E(CDIH)=11.004 E(NOE )=56.006 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967519 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=428.364 E(kin)=155.157 temperature=193.504 | | Etotal =273.206 grad(E)=43.791 E(BOND)=52.349 E(ANGL)=111.629 | | E(IMPR)=25.779 E(VDW )=16.440 E(CDIH)=11.004 E(NOE )=56.006 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.002 E(kin)=120.644 temperature=150.460 | | Etotal =226.358 grad(E)=37.528 E(BOND)=46.123 E(ANGL)=85.067 | | E(IMPR)=16.750 E(VDW )=7.336 E(CDIH)=9.150 E(NOE )=61.933 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00307 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.656 E(kin)=120.644 temperature=150.460 | | Etotal =226.013 grad(E)=37.527 E(BOND)=46.123 E(ANGL)=85.067 | | E(IMPR)=16.750 E(VDW )=6.990 E(CDIH)=9.150 E(NOE )=61.933 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=258.423 E(kin)=82.129 temperature=102.427 | | Etotal =176.294 grad(E)=30.796 E(BOND)=33.908 E(ANGL)=54.492 | | E(IMPR)=11.156 E(VDW )=3.526 E(CDIH)=10.933 E(NOE )=62.279 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02427 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =126.973 grad(E)=2.700 E(BOND)=5.667 E(ANGL)=22.046 | | E(IMPR)=3.917 E(VDW )=23.783 E(CDIH)=11.789 E(NOE )=59.771 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =122.468 grad(E)=1.352 E(BOND)=5.106 E(ANGL)=20.896 | | E(IMPR)=3.482 E(VDW )=21.168 E(CDIH)=11.948 E(NOE )=59.869 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =120.422 grad(E)=1.239 E(BOND)=4.844 E(ANGL)=20.160 | | E(IMPR)=3.182 E(VDW )=20.255 E(CDIH)=11.623 E(NOE )=60.358 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =119.152 grad(E)=0.875 E(BOND)=4.645 E(ANGL)=19.722 | | E(IMPR)=3.143 E(VDW )=19.584 E(CDIH)=11.420 E(NOE )=60.638 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.072 grad(E)=1.035 E(BOND)=4.357 E(ANGL)=19.263 | | E(IMPR)=2.953 E(VDW )=18.804 E(CDIH)=11.535 E(NOE )=61.159 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =117.079 grad(E)=1.244 E(BOND)=4.201 E(ANGL)=18.993 | | E(IMPR)=2.979 E(VDW )=18.040 E(CDIH)=10.876 E(NOE )=61.991 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =116.555 grad(E)=0.679 E(BOND)=4.000 E(ANGL)=18.586 | | E(IMPR)=2.807 E(VDW )=17.807 E(CDIH)=10.480 E(NOE )=62.875 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =116.068 grad(E)=0.589 E(BOND)=4.013 E(ANGL)=18.625 | | E(IMPR)=2.805 E(VDW )=17.569 E(CDIH)=10.447 E(NOE )=62.609 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =115.621 grad(E)=0.780 E(BOND)=3.949 E(ANGL)=18.725 | | E(IMPR)=2.838 E(VDW )=17.293 E(CDIH)=10.690 E(NOE )=62.126 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =115.029 grad(E)=1.164 E(BOND)=3.908 E(ANGL)=18.674 | | E(IMPR)=2.875 E(VDW )=17.049 E(CDIH)=11.036 E(NOE )=61.487 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =114.383 grad(E)=0.863 E(BOND)=3.932 E(ANGL)=18.373 | | E(IMPR)=2.730 E(VDW )=16.773 E(CDIH)=11.209 E(NOE )=61.365 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =113.735 grad(E)=0.889 E(BOND)=3.889 E(ANGL)=18.307 | | E(IMPR)=2.754 E(VDW )=16.505 E(CDIH)=10.977 E(NOE )=61.303 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =113.122 grad(E)=0.881 E(BOND)=3.728 E(ANGL)=18.399 | | E(IMPR)=2.775 E(VDW )=16.712 E(CDIH)=10.898 E(NOE )=60.610 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =112.472 grad(E)=0.850 E(BOND)=3.625 E(ANGL)=18.835 | | E(IMPR)=2.884 E(VDW )=16.348 E(CDIH)=10.926 E(NOE )=59.855 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =112.113 grad(E)=0.720 E(BOND)=3.746 E(ANGL)=18.751 | | E(IMPR)=2.882 E(VDW )=16.416 E(CDIH)=11.248 E(NOE )=59.070 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =111.656 grad(E)=0.679 E(BOND)=3.851 E(ANGL)=18.758 | | E(IMPR)=2.913 E(VDW )=16.044 E(CDIH)=11.733 E(NOE )=58.356 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =111.415 grad(E)=0.526 E(BOND)=3.849 E(ANGL)=18.581 | | E(IMPR)=2.970 E(VDW )=16.077 E(CDIH)=11.839 E(NOE )=58.099 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =111.132 grad(E)=0.705 E(BOND)=3.811 E(ANGL)=18.618 | | E(IMPR)=2.999 E(VDW )=15.746 E(CDIH)=11.537 E(NOE )=58.421 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =110.896 grad(E)=0.438 E(BOND)=3.663 E(ANGL)=18.339 | | E(IMPR)=2.896 E(VDW )=15.673 E(CDIH)=11.279 E(NOE )=59.047 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =110.749 grad(E)=0.408 E(BOND)=3.635 E(ANGL)=18.219 | | E(IMPR)=2.819 E(VDW )=15.684 E(CDIH)=11.291 E(NOE )=59.100 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =110.651 grad(E)=0.278 E(BOND)=3.655 E(ANGL)=18.028 | | E(IMPR)=2.820 E(VDW )=15.677 E(CDIH)=11.367 E(NOE )=59.104 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =110.578 grad(E)=0.272 E(BOND)=3.708 E(ANGL)=18.089 | | E(IMPR)=2.834 E(VDW )=15.587 E(CDIH)=11.332 E(NOE )=59.029 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.513 grad(E)=0.295 E(BOND)=3.735 E(ANGL)=18.072 | | E(IMPR)=2.821 E(VDW )=15.497 E(CDIH)=11.153 E(NOE )=59.237 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.439 grad(E)=0.300 E(BOND)=3.683 E(ANGL)=18.154 | | E(IMPR)=2.856 E(VDW )=15.320 E(CDIH)=11.089 E(NOE )=59.338 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.372 grad(E)=0.321 E(BOND)=3.607 E(ANGL)=18.160 | | E(IMPR)=2.880 E(VDW )=15.325 E(CDIH)=11.161 E(NOE )=59.238 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =110.287 grad(E)=0.292 E(BOND)=3.653 E(ANGL)=18.086 | | E(IMPR)=2.875 E(VDW )=15.241 E(CDIH)=11.156 E(NOE )=59.276 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.226 grad(E)=0.260 E(BOND)=3.682 E(ANGL)=18.025 | | E(IMPR)=2.856 E(VDW )=15.254 E(CDIH)=10.950 E(NOE )=59.458 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.151 grad(E)=0.317 E(BOND)=3.733 E(ANGL)=18.049 | | E(IMPR)=2.911 E(VDW )=15.274 E(CDIH)=10.977 E(NOE )=59.208 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =110.075 grad(E)=0.287 E(BOND)=3.760 E(ANGL)=18.176 | | E(IMPR)=2.959 E(VDW )=15.147 E(CDIH)=11.192 E(NOE )=58.842 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.978 grad(E)=0.405 E(BOND)=3.796 E(ANGL)=18.225 | | E(IMPR)=2.979 E(VDW )=15.034 E(CDIH)=11.150 E(NOE )=58.794 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =109.849 grad(E)=0.449 E(BOND)=3.716 E(ANGL)=18.178 | | E(IMPR)=3.010 E(VDW )=14.898 E(CDIH)=10.995 E(NOE )=59.051 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =109.665 grad(E)=0.389 E(BOND)=3.620 E(ANGL)=18.089 | | E(IMPR)=3.024 E(VDW )=14.879 E(CDIH)=10.913 E(NOE )=59.139 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =109.485 grad(E)=0.478 E(BOND)=3.668 E(ANGL)=18.225 | | E(IMPR)=3.118 E(VDW )=14.698 E(CDIH)=10.910 E(NOE )=58.866 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =109.272 grad(E)=0.446 E(BOND)=3.721 E(ANGL)=18.324 | | E(IMPR)=3.132 E(VDW )=14.668 E(CDIH)=10.917 E(NOE )=58.510 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.089 grad(E)=0.506 E(BOND)=3.566 E(ANGL)=18.275 | | E(IMPR)=3.180 E(VDW )=14.745 E(CDIH)=10.983 E(NOE )=58.339 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =108.912 grad(E)=0.427 E(BOND)=3.498 E(ANGL)=18.096 | | E(IMPR)=3.211 E(VDW )=14.775 E(CDIH)=10.913 E(NOE )=58.417 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =108.759 grad(E)=0.471 E(BOND)=3.652 E(ANGL)=18.099 | | E(IMPR)=3.334 E(VDW )=14.887 E(CDIH)=10.966 E(NOE )=57.822 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =108.596 grad(E)=0.296 E(BOND)=3.593 E(ANGL)=18.105 | | E(IMPR)=3.393 E(VDW )=15.117 E(CDIH)=11.293 E(NOE )=57.095 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =108.468 grad(E)=0.394 E(BOND)=3.584 E(ANGL)=18.114 | | E(IMPR)=3.402 E(VDW )=15.225 E(CDIH)=11.386 E(NOE )=56.757 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =108.360 grad(E)=0.246 E(BOND)=3.708 E(ANGL)=18.140 | | E(IMPR)=3.396 E(VDW )=15.450 E(CDIH)=11.285 E(NOE )=56.381 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.079 E(NOE)= 41.468 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.830798E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.414 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.651 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.907 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.855 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.778 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.77817 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.369208E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.490 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.490019 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.395 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.394867 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_36.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_36.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 37.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.141240940E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.01619 -0.03880 0.32349 ang. mom. [amu A/ps] : -2783.42781 -26959.73254 -20353.77912 kin. ener. [Kcal/mol] : 3.42082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1616.589 E(kin)=837.061 temperature=1043.936 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1952.864 E(kin)=834.168 temperature=1040.328 | | Etotal =1118.696 grad(E)=59.704 E(BOND)=224.380 E(ANGL)=351.184 | | E(IMPR)=85.220 E(VDW )=10.824 E(CDIH)=148.005 E(NOE )=299.083 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1863.161 E(kin)=816.415 temperature=1018.187 | | Etotal =1046.747 grad(E)=57.971 E(BOND)=202.567 E(ANGL)=349.962 | | E(IMPR)=79.684 E(VDW )=13.457 E(CDIH)=115.651 E(NOE )=285.425 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1844.640 E(kin)=775.476 temperature=967.131 | | Etotal =1069.164 grad(E)=62.774 E(BOND)=239.145 E(ANGL)=401.916 | | E(IMPR)=80.914 E(VDW )=15.237 E(CDIH)=92.730 E(NOE )=239.223 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1818.682 E(kin)=807.507 temperature=1007.078 | | Etotal =1011.176 grad(E)=59.117 E(BOND)=201.461 E(ANGL)=339.520 | | E(IMPR)=88.474 E(VDW )=19.598 E(CDIH)=104.333 E(NOE )=257.789 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1846.745 E(kin)=784.786 temperature=978.742 | | Etotal =1061.959 grad(E)=59.786 E(BOND)=224.204 E(ANGL)=410.114 | | E(IMPR)=109.196 E(VDW )=21.542 E(CDIH)=99.614 E(NOE )=197.289 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1759.463 E(kin)=866.918 temperature=1081.172 | | Etotal =892.546 grad(E)=56.452 E(BOND)=200.691 E(ANGL)=322.307 | | E(IMPR)=106.098 E(VDW )=23.361 E(CDIH)=82.153 E(NOE )=157.934 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1704.144 E(kin)=771.689 temperature=962.408 | | Etotal =932.455 grad(E)=59.201 E(BOND)=213.000 E(ANGL)=380.553 | | E(IMPR)=91.691 E(VDW )=24.385 E(CDIH)=89.495 E(NOE )=133.331 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1674.825 E(kin)=806.747 temperature=1006.131 | | Etotal =868.077 grad(E)=58.138 E(BOND)=209.876 E(ANGL)=358.126 | | E(IMPR)=74.985 E(VDW )=26.092 E(CDIH)=53.437 E(NOE )=145.562 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1593.450 E(kin)=829.933 temperature=1035.046 | | Etotal =763.518 grad(E)=56.010 E(BOND)=204.256 E(ANGL)=332.533 | | E(IMPR)=86.564 E(VDW )=26.902 E(CDIH)=38.342 E(NOE )=74.920 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1525.572 E(kin)=794.175 temperature=990.451 | | Etotal =731.397 grad(E)=54.764 E(BOND)=178.763 E(ANGL)=326.032 | | E(IMPR)=77.691 E(VDW )=21.974 E(CDIH)=50.014 E(NOE )=76.923 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1546.230 E(kin)=829.519 temperature=1034.530 | | Etotal =716.711 grad(E)=53.388 E(BOND)=197.881 E(ANGL)=318.390 | | E(IMPR)=72.730 E(VDW )=18.978 E(CDIH)=32.237 E(NOE )=76.496 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1455.465 E(kin)=806.635 temperature=1005.991 | | Etotal =648.830 grad(E)=51.959 E(BOND)=157.051 E(ANGL)=287.013 | | E(IMPR)=86.995 E(VDW )=21.530 E(CDIH)=31.901 E(NOE )=64.340 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1539.368 E(kin)=808.796 temperature=1008.686 | | Etotal =730.572 grad(E)=55.923 E(BOND)=201.771 E(ANGL)=330.492 | | E(IMPR)=67.423 E(VDW )=26.159 E(CDIH)=43.251 E(NOE )=61.476 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1582.518 E(kin)=762.459 temperature=950.897 | | Etotal =820.058 grad(E)=55.226 E(BOND)=195.231 E(ANGL)=373.949 | | E(IMPR)=105.871 E(VDW )=26.862 E(CDIH)=56.905 E(NOE )=61.241 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1551.873 E(kin)=797.560 temperature=994.672 | | Etotal =754.313 grad(E)=54.100 E(BOND)=175.818 E(ANGL)=363.839 | | E(IMPR)=88.009 E(VDW )=28.523 E(CDIH)=44.301 E(NOE )=53.824 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1522.562 E(kin)=805.756 temperature=1004.895 | | Etotal =716.806 grad(E)=51.738 E(BOND)=158.626 E(ANGL)=374.697 | | E(IMPR)=75.179 E(VDW )=26.361 E(CDIH)=27.613 E(NOE )=54.329 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1537.412 E(kin)=738.565 temperature=921.098 | | Etotal =798.846 grad(E)=55.478 E(BOND)=208.157 E(ANGL)=420.886 | | E(IMPR)=85.785 E(VDW )=27.327 E(CDIH)=44.353 E(NOE )=12.338 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1471.011 E(kin)=831.259 temperature=1036.700 | | Etotal =639.752 grad(E)=50.971 E(BOND)=162.677 E(ANGL)=312.360 | | E(IMPR)=69.135 E(VDW )=23.303 E(CDIH)=46.950 E(NOE )=25.328 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1524.394 E(kin)=807.325 temperature=1006.852 | | Etotal =717.069 grad(E)=53.504 E(BOND)=175.354 E(ANGL)=356.294 | | E(IMPR)=71.272 E(VDW )=24.707 E(CDIH)=58.721 E(NOE )=30.722 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1520.987 E(kin)=811.391 temperature=1011.922 | | Etotal =709.596 grad(E)=52.836 E(BOND)=200.711 E(ANGL)=330.506 | | E(IMPR)=71.086 E(VDW )=26.888 E(CDIH)=55.714 E(NOE )=24.691 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1513.553 E(kin)=787.867 temperature=982.584 | | Etotal =725.687 grad(E)=52.461 E(BOND)=156.159 E(ANGL)=397.932 | | E(IMPR)=60.788 E(VDW )=28.535 E(CDIH)=45.262 E(NOE )=37.011 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1570.935 E(kin)=822.256 temperature=1025.472 | | Etotal =748.679 grad(E)=53.661 E(BOND)=183.595 E(ANGL)=370.522 | | E(IMPR)=80.167 E(VDW )=34.161 E(CDIH)=60.604 E(NOE )=19.630 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1570.464 E(kin)=803.298 temperature=1001.829 | | Etotal =767.166 grad(E)=52.858 E(BOND)=201.835 E(ANGL)=346.159 | | E(IMPR)=97.644 E(VDW )=37.579 E(CDIH)=57.711 E(NOE )=26.237 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1584.983 E(kin)=818.626 temperature=1020.945 | | Etotal =766.358 grad(E)=53.220 E(BOND)=185.351 E(ANGL)=364.996 | | E(IMPR)=108.244 E(VDW )=35.323 E(CDIH)=55.525 E(NOE )=16.920 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1561.097 E(kin)=785.298 temperature=979.380 | | Etotal =775.799 grad(E)=55.299 E(BOND)=209.952 E(ANGL)=359.908 | | E(IMPR)=102.536 E(VDW )=32.450 E(CDIH)=37.967 E(NOE )=32.986 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1569.186 E(kin)=832.620 temperature=1038.398 | | Etotal =736.566 grad(E)=54.295 E(BOND)=186.533 E(ANGL)=347.685 | | E(IMPR)=95.229 E(VDW )=29.199 E(CDIH)=60.475 E(NOE )=17.444 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1563.548 E(kin)=813.565 temperature=1014.633 | | Etotal =749.983 grad(E)=52.744 E(BOND)=197.658 E(ANGL)=338.124 | | E(IMPR)=114.688 E(VDW )=27.472 E(CDIH)=50.246 E(NOE )=21.795 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1535.228 E(kin)=849.931 temperature=1059.986 | | Etotal =685.297 grad(E)=53.075 E(BOND)=173.871 E(ANGL)=328.060 | | E(IMPR)=93.953 E(VDW )=28.150 E(CDIH)=38.091 E(NOE )=23.173 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1530.039 E(kin)=844.526 temperature=1053.247 | | Etotal =685.512 grad(E)=51.897 E(BOND)=166.872 E(ANGL)=350.502 | | E(IMPR)=82.312 E(VDW )=32.208 E(CDIH)=36.220 E(NOE )=17.399 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1519.684 E(kin)=824.920 temperature=1028.795 | | Etotal =694.764 grad(E)=51.679 E(BOND)=160.090 E(ANGL)=336.135 | | E(IMPR)=94.843 E(VDW )=32.651 E(CDIH)=41.827 E(NOE )=29.218 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1577.881 E(kin)=781.469 temperature=974.605 | | Etotal =796.412 grad(E)=54.207 E(BOND)=192.544 E(ANGL)=403.908 | | E(IMPR)=100.164 E(VDW )=35.900 E(CDIH)=40.216 E(NOE )=23.681 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1613.181 E(kin)=792.705 temperature=988.618 | | Etotal =820.476 grad(E)=55.796 E(BOND)=187.995 E(ANGL)=413.186 | | E(IMPR)=121.402 E(VDW )=37.101 E(CDIH)=44.393 E(NOE )=16.398 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1616.729 E(kin)=786.794 temperature=981.246 | | Etotal =829.935 grad(E)=54.501 E(BOND)=209.638 E(ANGL)=401.784 | | E(IMPR)=104.404 E(VDW )=35.999 E(CDIH)=46.513 E(NOE )=31.596 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1622.749 E(kin)=825.984 temperature=1030.122 | | Etotal =796.765 grad(E)=55.399 E(BOND)=200.077 E(ANGL)=403.321 | | E(IMPR)=88.871 E(VDW )=32.955 E(CDIH)=38.876 E(NOE )=32.665 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1603.368 E(kin)=758.016 temperature=945.356 | | Etotal =845.352 grad(E)=57.460 E(BOND)=210.404 E(ANGL)=428.335 | | E(IMPR)=97.967 E(VDW )=27.551 E(CDIH)=43.982 E(NOE )=37.114 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1566.251 E(kin)=835.570 temperature=1042.076 | | Etotal =730.682 grad(E)=55.147 E(BOND)=205.937 E(ANGL)=366.875 | | E(IMPR)=67.711 E(VDW )=23.945 E(CDIH)=39.640 E(NOE )=26.574 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1542.094 E(kin)=845.859 temperature=1054.909 | | Etotal =696.234 grad(E)=53.725 E(BOND)=190.634 E(ANGL)=344.424 | | E(IMPR)=94.397 E(VDW )=21.766 E(CDIH)=27.622 E(NOE )=17.390 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1536.704 E(kin)=799.956 temperature=997.661 | | Etotal =736.748 grad(E)=55.376 E(BOND)=217.125 E(ANGL)=355.070 | | E(IMPR)=83.559 E(VDW )=19.825 E(CDIH)=37.894 E(NOE )=23.274 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1569.806 E(kin)=822.172 temperature=1025.367 | | Etotal =747.635 grad(E)=53.910 E(BOND)=189.663 E(ANGL)=358.757 | | E(IMPR)=90.131 E(VDW )=20.019 E(CDIH)=45.309 E(NOE )=43.756 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1541.839 E(kin)=828.293 temperature=1033.001 | | Etotal =713.546 grad(E)=53.822 E(BOND)=175.199 E(ANGL)=370.898 | | E(IMPR)=63.533 E(VDW )=20.550 E(CDIH)=45.956 E(NOE )=37.411 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1561.400 E(kin)=794.729 temperature=991.142 | | Etotal =766.671 grad(E)=56.818 E(BOND)=218.591 E(ANGL)=367.201 | | E(IMPR)=83.742 E(VDW )=22.849 E(CDIH)=50.651 E(NOE )=23.638 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1595.878 E(kin)=786.063 temperature=980.334 | | Etotal =809.815 grad(E)=59.855 E(BOND)=212.755 E(ANGL)=410.858 | | E(IMPR)=75.433 E(VDW )=24.158 E(CDIH)=60.494 E(NOE )=26.117 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1567.755 E(kin)=804.564 temperature=1003.408 | | Etotal =763.191 grad(E)=57.370 E(BOND)=227.920 E(ANGL)=357.970 | | E(IMPR)=63.531 E(VDW )=25.059 E(CDIH)=48.671 E(NOE )=40.040 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1568.165 E(kin)=815.211 temperature=1016.686 | | Etotal =752.954 grad(E)=55.343 E(BOND)=216.077 E(ANGL)=364.498 | | E(IMPR)=77.479 E(VDW )=22.471 E(CDIH)=42.689 E(NOE )=29.740 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1552.364 E(kin)=814.311 temperature=1015.564 | | Etotal =738.053 grad(E)=54.299 E(BOND)=176.283 E(ANGL)=388.873 | | E(IMPR)=100.697 E(VDW )=19.458 E(CDIH)=36.467 E(NOE )=16.275 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1548.269 E(kin)=779.164 temperature=971.730 | | Etotal =769.105 grad(E)=59.368 E(BOND)=226.960 E(ANGL)=352.896 | | E(IMPR)=87.458 E(VDW )=18.344 E(CDIH)=47.109 E(NOE )=36.338 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1539.947 E(kin)=803.302 temperature=1001.834 | | Etotal =736.645 grad(E)=56.623 E(BOND)=186.778 E(ANGL)=346.463 | | E(IMPR)=91.911 E(VDW )=16.838 E(CDIH)=62.895 E(NOE )=31.762 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1547.295 E(kin)=759.821 temperature=947.607 | | Etotal =787.474 grad(E)=60.229 E(BOND)=225.566 E(ANGL)=365.605 | | E(IMPR)=114.206 E(VDW )=17.513 E(CDIH)=50.714 E(NOE )=13.870 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1574.463 E(kin)=836.918 temperature=1043.757 | | Etotal =737.545 grad(E)=54.264 E(BOND)=207.773 E(ANGL)=352.085 | | E(IMPR)=89.148 E(VDW )=18.035 E(CDIH)=40.852 E(NOE )=29.652 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1566.648 E(kin)=780.563 temperature=973.475 | | Etotal =786.085 grad(E)=58.306 E(BOND)=242.682 E(ANGL)=379.971 | | E(IMPR)=70.841 E(VDW )=21.272 E(CDIH)=52.358 E(NOE )=18.961 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1528.339 E(kin)=813.070 temperature=1014.016 | | Etotal =715.269 grad(E)=57.146 E(BOND)=222.789 E(ANGL)=339.363 | | E(IMPR)=66.706 E(VDW )=20.294 E(CDIH)=51.580 E(NOE )=14.536 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1560.953 E(kin)=808.738 temperature=1008.614 | | Etotal =752.215 grad(E)=59.477 E(BOND)=216.332 E(ANGL)=369.238 | | E(IMPR)=83.931 E(VDW )=19.049 E(CDIH)=36.357 E(NOE )=27.307 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1588.605 E(kin)=764.078 temperature=952.915 | | Etotal =824.528 grad(E)=60.174 E(BOND)=239.063 E(ANGL)=401.994 | | E(IMPR)=102.423 E(VDW )=17.103 E(CDIH)=40.072 E(NOE )=23.873 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1570.919 E(kin)=808.088 temperature=1007.802 | | Etotal =762.831 grad(E)=56.429 E(BOND)=195.943 E(ANGL)=382.437 | | E(IMPR)=80.522 E(VDW )=17.157 E(CDIH)=49.077 E(NOE )=37.696 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1580.459 E(kin)=839.852 temperature=1047.418 | | Etotal =740.606 grad(E)=56.495 E(BOND)=215.844 E(ANGL)=349.926 | | E(IMPR)=81.641 E(VDW )=15.523 E(CDIH)=51.199 E(NOE )=26.472 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1545.791 E(kin)=846.160 temperature=1055.284 | | Etotal =699.631 grad(E)=57.197 E(BOND)=212.984 E(ANGL)=318.893 | | E(IMPR)=77.186 E(VDW )=14.342 E(CDIH)=56.564 E(NOE )=19.663 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1568.609 E(kin)=819.788 temperature=1022.395 | | Etotal =748.820 grad(E)=57.515 E(BOND)=227.022 E(ANGL)=354.634 | | E(IMPR)=70.885 E(VDW )=15.114 E(CDIH)=62.261 E(NOE )=18.904 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1562.668 E(kin)=813.564 temperature=1014.632 | | Etotal =749.105 grad(E)=56.663 E(BOND)=214.917 E(ANGL)=380.985 | | E(IMPR)=72.515 E(VDW )=16.893 E(CDIH)=53.061 E(NOE )=10.734 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1599.058 E(kin)=827.277 temperature=1031.734 | | Etotal =771.781 grad(E)=58.406 E(BOND)=221.496 E(ANGL)=377.593 | | E(IMPR)=83.324 E(VDW )=16.761 E(CDIH)=51.070 E(NOE )=21.537 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1591.100 E(kin)=805.481 temperature=1004.552 | | Etotal =785.619 grad(E)=61.225 E(BOND)=234.296 E(ANGL)=324.000 | | E(IMPR)=102.302 E(VDW )=17.223 E(CDIH)=66.990 E(NOE )=40.807 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1626.804 E(kin)=772.969 temperature=964.005 | | Etotal =853.835 grad(E)=59.464 E(BOND)=241.613 E(ANGL)=399.045 | | E(IMPR)=111.745 E(VDW )=18.367 E(CDIH)=59.478 E(NOE )=23.586 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1628.948 E(kin)=798.822 temperature=996.246 | | Etotal =830.126 grad(E)=60.321 E(BOND)=208.787 E(ANGL)=410.666 | | E(IMPR)=121.562 E(VDW )=19.927 E(CDIH)=56.639 E(NOE )=12.546 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1601.049 E(kin)=822.752 temperature=1026.091 | | Etotal =778.297 grad(E)=59.868 E(BOND)=230.080 E(ANGL)=348.729 | | E(IMPR)=74.190 E(VDW )=20.851 E(CDIH)=76.532 E(NOE )=27.915 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1595.952 E(kin)=839.236 temperature=1046.649 | | Etotal =756.716 grad(E)=59.640 E(BOND)=200.004 E(ANGL)=367.306 | | E(IMPR)=62.044 E(VDW )=22.070 E(CDIH)=83.670 E(NOE )=21.622 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1581.356 E(kin)=785.650 temperature=979.819 | | Etotal =795.706 grad(E)=60.501 E(BOND)=220.380 E(ANGL)=360.551 | | E(IMPR)=99.233 E(VDW )=22.402 E(CDIH)=72.735 E(NOE )=20.404 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1578.134 E(kin)=827.490 temperature=1031.999 | | Etotal =750.644 grad(E)=60.556 E(BOND)=226.094 E(ANGL)=357.849 | | E(IMPR)=70.628 E(VDW )=23.042 E(CDIH)=56.117 E(NOE )=16.913 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1621.940 E(kin)=824.748 temperature=1028.581 | | Etotal =797.192 grad(E)=61.095 E(BOND)=231.752 E(ANGL)=371.486 | | E(IMPR)=83.181 E(VDW )=23.940 E(CDIH)=52.033 E(NOE )=34.801 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1620.963 E(kin)=786.236 temperature=980.550 | | Etotal =834.727 grad(E)=63.968 E(BOND)=255.304 E(ANGL)=369.349 | | E(IMPR)=81.096 E(VDW )=24.821 E(CDIH)=78.378 E(NOE )=25.779 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1615.915 E(kin)=798.447 temperature=995.779 | | Etotal =817.468 grad(E)=59.826 E(BOND)=239.510 E(ANGL)=388.967 | | E(IMPR)=72.113 E(VDW )=25.676 E(CDIH)=76.500 E(NOE )=14.701 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1573.646 E(kin)=839.744 temperature=1047.283 | | Etotal =733.902 grad(E)=60.854 E(BOND)=230.030 E(ANGL)=348.170 | | E(IMPR)=65.237 E(VDW )=24.891 E(CDIH)=50.231 E(NOE )=15.342 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1621.528 E(kin)=766.864 temperature=956.391 | | Etotal =854.664 grad(E)=63.018 E(BOND)=243.404 E(ANGL)=428.953 | | E(IMPR)=77.115 E(VDW )=24.717 E(CDIH)=52.433 E(NOE )=28.043 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1636.647 E(kin)=830.351 temperature=1035.568 | | Etotal =806.296 grad(E)=61.052 E(BOND)=244.777 E(ANGL)=376.493 | | E(IMPR)=87.921 E(VDW )=23.471 E(CDIH)=59.525 E(NOE )=14.110 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1633.110 E(kin)=780.993 temperature=974.011 | | Etotal =852.117 grad(E)=65.705 E(BOND)=268.725 E(ANGL)=402.006 | | E(IMPR)=74.057 E(VDW )=22.592 E(CDIH)=66.530 E(NOE )=18.208 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1594.353 E(kin)=784.076 temperature=977.857 | | Etotal =810.277 grad(E)=64.167 E(BOND)=247.805 E(ANGL)=399.515 | | E(IMPR)=70.473 E(VDW )=24.131 E(CDIH)=53.343 E(NOE )=15.010 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1598.687 E(kin)=761.480 temperature=949.675 | | Etotal =837.207 grad(E)=63.612 E(BOND)=241.251 E(ANGL)=409.869 | | E(IMPR)=102.432 E(VDW )=23.519 E(CDIH)=41.751 E(NOE )=18.385 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1601.208 E(kin)=836.935 temperature=1043.779 | | Etotal =764.273 grad(E)=59.566 E(BOND)=224.840 E(ANGL)=370.072 | | E(IMPR)=78.631 E(VDW )=22.567 E(CDIH)=48.047 E(NOE )=20.116 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1569.747 E(kin)=780.239 temperature=973.072 | | Etotal =789.508 grad(E)=64.451 E(BOND)=253.402 E(ANGL)=370.693 | | E(IMPR)=73.829 E(VDW )=22.134 E(CDIH)=46.677 E(NOE )=22.773 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1583.791 E(kin)=830.381 temperature=1035.605 | | Etotal =753.410 grad(E)=61.816 E(BOND)=231.986 E(ANGL)=369.082 | | E(IMPR)=73.770 E(VDW )=22.496 E(CDIH)=36.073 E(NOE )=20.003 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1617.053 E(kin)=761.877 temperature=950.171 | | Etotal =855.176 grad(E)=68.218 E(BOND)=264.007 E(ANGL)=435.589 | | E(IMPR)=76.136 E(VDW )=24.834 E(CDIH)=30.721 E(NOE )=23.890 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1596.928 E(kin)=783.558 temperature=977.210 | | Etotal =813.370 grad(E)=65.310 E(BOND)=300.146 E(ANGL)=357.454 | | E(IMPR)=79.788 E(VDW )=23.650 E(CDIH)=31.846 E(NOE )=20.486 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1580.178 E(kin)=832.006 temperature=1037.632 | | Etotal =748.172 grad(E)=60.641 E(BOND)=201.565 E(ANGL)=387.155 | | E(IMPR)=76.788 E(VDW )=23.483 E(CDIH)=32.838 E(NOE )=26.343 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1596.271 E(kin)=799.136 temperature=996.638 | | Etotal =797.135 grad(E)=63.921 E(BOND)=251.567 E(ANGL)=370.487 | | E(IMPR)=92.850 E(VDW )=24.255 E(CDIH)=37.881 E(NOE )=20.095 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1590.058 E(kin)=781.723 temperature=974.922 | | Etotal =808.335 grad(E)=66.298 E(BOND)=275.591 E(ANGL)=362.182 | | E(IMPR)=89.126 E(VDW )=22.841 E(CDIH)=36.530 E(NOE )=22.064 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1587.598 E(kin)=793.747 temperature=989.917 | | Etotal =793.851 grad(E)=64.698 E(BOND)=254.323 E(ANGL)=379.573 | | E(IMPR)=91.254 E(VDW )=21.421 E(CDIH)=36.285 E(NOE )=10.995 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1584.201 E(kin)=814.856 temperature=1016.243 | | Etotal =769.345 grad(E)=59.295 E(BOND)=245.172 E(ANGL)=362.380 | | E(IMPR)=86.962 E(VDW )=21.215 E(CDIH)=32.083 E(NOE )=21.533 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1605.620 E(kin)=829.933 temperature=1035.047 | | Etotal =775.687 grad(E)=61.752 E(BOND)=228.810 E(ANGL)=370.329 | | E(IMPR)=89.524 E(VDW )=19.926 E(CDIH)=37.386 E(NOE )=29.712 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1584.416 E(kin)=809.687 temperature=1009.797 | | Etotal =774.728 grad(E)=59.684 E(BOND)=226.160 E(ANGL)=386.325 | | E(IMPR)=80.293 E(VDW )=21.215 E(CDIH)=39.905 E(NOE )=20.830 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1596.990 E(kin)=789.399 temperature=984.495 | | Etotal =807.591 grad(E)=61.607 E(BOND)=247.586 E(ANGL)=394.311 | | E(IMPR)=82.896 E(VDW )=19.889 E(CDIH)=24.688 E(NOE )=38.220 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1606.343 E(kin)=788.124 temperature=982.904 | | Etotal =818.219 grad(E)=64.350 E(BOND)=242.663 E(ANGL)=408.562 | | E(IMPR)=86.927 E(VDW )=19.620 E(CDIH)=34.528 E(NOE )=25.919 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1615.619 E(kin)=827.164 temperature=1031.594 | | Etotal =788.455 grad(E)=63.163 E(BOND)=294.079 E(ANGL)=352.767 | | E(IMPR)=67.444 E(VDW )=19.400 E(CDIH)=32.323 E(NOE )=22.443 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1614.552 E(kin)=770.696 temperature=961.169 | | Etotal =843.856 grad(E)=64.812 E(BOND)=274.782 E(ANGL)=394.528 | | E(IMPR)=99.836 E(VDW )=17.602 E(CDIH)=27.248 E(NOE )=29.859 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1610.946 E(kin)=789.912 temperature=985.134 | | Etotal =821.034 grad(E)=63.453 E(BOND)=250.315 E(ANGL)=392.555 | | E(IMPR)=90.204 E(VDW )=19.102 E(CDIH)=31.191 E(NOE )=37.667 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1615.435 E(kin)=835.400 temperature=1041.865 | | Etotal =780.034 grad(E)=64.569 E(BOND)=244.342 E(ANGL)=362.126 | | E(IMPR)=96.931 E(VDW )=20.563 E(CDIH)=32.054 E(NOE )=24.018 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1591.081 E(kin)=815.129 temperature=1016.583 | | Etotal =775.953 grad(E)=63.023 E(BOND)=235.013 E(ANGL)=376.013 | | E(IMPR)=89.596 E(VDW )=25.521 E(CDIH)=29.129 E(NOE )=20.682 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1603.915 E(kin)=825.159 temperature=1029.092 | | Etotal =778.756 grad(E)=62.210 E(BOND)=258.809 E(ANGL)=338.738 | | E(IMPR)=93.676 E(VDW )=25.071 E(CDIH)=46.179 E(NOE )=16.283 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1590.813 E(kin)=806.742 temperature=1006.125 | | Etotal =784.070 grad(E)=60.918 E(BOND)=243.575 E(ANGL)=373.197 | | E(IMPR)=87.390 E(VDW )=24.817 E(CDIH)=44.594 E(NOE )=10.498 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1622.315 E(kin)=802.221 temperature=1000.486 | | Etotal =820.094 grad(E)=64.465 E(BOND)=238.271 E(ANGL)=413.373 | | E(IMPR)=93.976 E(VDW )=22.379 E(CDIH)=40.414 E(NOE )=11.680 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1606.621 E(kin)=829.818 temperature=1034.903 | | Etotal =776.803 grad(E)=62.574 E(BOND)=231.289 E(ANGL)=382.436 | | E(IMPR)=82.541 E(VDW )=19.795 E(CDIH)=46.539 E(NOE )=14.203 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1614.794 E(kin)=802.187 temperature=1000.443 | | Etotal =812.607 grad(E)=63.161 E(BOND)=267.945 E(ANGL)=363.196 | | E(IMPR)=108.510 E(VDW )=19.772 E(CDIH)=37.006 E(NOE )=16.179 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1610.988 E(kin)=833.402 temperature=1039.373 | | Etotal =777.586 grad(E)=61.779 E(BOND)=241.608 E(ANGL)=388.060 | | E(IMPR)=71.241 E(VDW )=18.163 E(CDIH)=43.628 E(NOE )=14.886 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1614.697 E(kin)=794.368 temperature=990.692 | | Etotal =820.329 grad(E)=63.735 E(BOND)=252.429 E(ANGL)=387.665 | | E(IMPR)=68.214 E(VDW )=18.574 E(CDIH)=64.235 E(NOE )=29.213 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1627.973 E(kin)=774.583 temperature=966.017 | | Etotal =853.391 grad(E)=66.880 E(BOND)=268.256 E(ANGL)=408.888 | | E(IMPR)=89.380 E(VDW )=18.664 E(CDIH)=47.596 E(NOE )=20.607 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1625.096 E(kin)=802.245 temperature=1000.516 | | Etotal =822.851 grad(E)=66.193 E(BOND)=276.068 E(ANGL)=384.865 | | E(IMPR)=83.514 E(VDW )=19.174 E(CDIH)=47.452 E(NOE )=11.777 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1611.963 E(kin)=798.951 temperature=996.407 | | Etotal =813.012 grad(E)=65.910 E(BOND)=233.101 E(ANGL)=422.474 | | E(IMPR)=86.026 E(VDW )=17.848 E(CDIH)=37.021 E(NOE )=16.542 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1605.945 E(kin)=776.139 temperature=967.958 | | Etotal =829.806 grad(E)=66.124 E(BOND)=276.122 E(ANGL)=411.715 | | E(IMPR)=72.397 E(VDW )=17.149 E(CDIH)=29.269 E(NOE )=23.155 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1610.165 E(kin)=807.861 temperature=1007.519 | | Etotal =802.304 grad(E)=64.590 E(BOND)=264.915 E(ANGL)=393.484 | | E(IMPR)=68.184 E(VDW )=17.543 E(CDIH)=40.320 E(NOE )=17.859 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1601.597 E(kin)=781.456 temperature=974.589 | | Etotal =820.141 grad(E)=63.111 E(BOND)=244.539 E(ANGL)=429.376 | | E(IMPR)=85.521 E(VDW )=19.590 E(CDIH)=30.562 E(NOE )=10.553 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1603.215 E(kin)=852.304 temperature=1062.947 | | Etotal =750.910 grad(E)=63.687 E(BOND)=273.758 E(ANGL)=322.892 | | E(IMPR)=85.860 E(VDW )=19.991 E(CDIH)=34.823 E(NOE )=13.586 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1604.168 E(kin)=805.201 temperature=1004.202 | | Etotal =798.967 grad(E)=64.643 E(BOND)=272.176 E(ANGL)=375.549 | | E(IMPR)=80.180 E(VDW )=20.153 E(CDIH)=25.632 E(NOE )=25.278 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1559.868 E(kin)=780.398 temperature=973.270 | | Etotal =779.469 grad(E)=64.953 E(BOND)=276.364 E(ANGL)=385.302 | | E(IMPR)=71.031 E(VDW )=17.832 E(CDIH)=19.026 E(NOE )=9.914 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1587.812 E(kin)=784.459 temperature=978.334 | | Etotal =803.353 grad(E)=66.806 E(BOND)=301.139 E(ANGL)=349.678 | | E(IMPR)=96.292 E(VDW )=15.599 E(CDIH)=28.406 E(NOE )=12.239 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1604.110 E(kin)=794.196 temperature=990.477 | | Etotal =809.914 grad(E)=65.124 E(BOND)=275.841 E(ANGL)=395.395 | | E(IMPR)=75.085 E(VDW )=16.143 E(CDIH)=21.126 E(NOE )=26.325 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1625.616 E(kin)=817.222 temperature=1019.194 | | Etotal =808.394 grad(E)=66.003 E(BOND)=276.792 E(ANGL)=387.737 | | E(IMPR)=83.683 E(VDW )=17.633 E(CDIH)=19.494 E(NOE )=23.055 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1619.627 E(kin)=833.844 temperature=1039.925 | | Etotal =785.783 grad(E)=65.069 E(BOND)=269.971 E(ANGL)=356.194 | | E(IMPR)=95.906 E(VDW )=17.789 E(CDIH)=31.287 E(NOE )=14.635 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1620.954 E(kin)=790.381 temperature=985.719 | | Etotal =830.573 grad(E)=63.566 E(BOND)=246.697 E(ANGL)=419.508 | | E(IMPR)=80.177 E(VDW )=18.834 E(CDIH)=45.788 E(NOE )=19.569 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1611.850 E(kin)=778.516 temperature=970.922 | | Etotal =833.334 grad(E)=66.007 E(BOND)=260.147 E(ANGL)=429.883 | | E(IMPR)=74.022 E(VDW )=19.001 E(CDIH)=23.792 E(NOE )=26.489 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1614.623 E(kin)=823.394 temperature=1026.891 | | Etotal =791.230 grad(E)=64.035 E(BOND)=267.143 E(ANGL)=388.140 | | E(IMPR)=71.221 E(VDW )=18.804 E(CDIH)=16.803 E(NOE )=29.119 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1600.463 E(kin)=834.250 temperature=1040.430 | | Etotal =766.213 grad(E)=60.633 E(BOND)=229.354 E(ANGL)=391.460 | | E(IMPR)=69.007 E(VDW )=17.746 E(CDIH)=29.243 E(NOE )=29.403 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1602.920 E(kin)=804.068 temperature=1002.790 | | Etotal =798.852 grad(E)=64.960 E(BOND)=268.488 E(ANGL)=375.270 | | E(IMPR)=90.315 E(VDW )=17.726 E(CDIH)=28.741 E(NOE )=18.312 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1614.585 E(kin)=775.659 temperature=967.359 | | Etotal =838.926 grad(E)=65.754 E(BOND)=247.758 E(ANGL)=458.365 | | E(IMPR)=69.738 E(VDW )=16.128 E(CDIH)=33.604 E(NOE )=13.333 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1603.704 E(kin)=820.654 temperature=1023.474 | | Etotal =783.050 grad(E)=65.613 E(BOND)=266.659 E(ANGL)=367.576 | | E(IMPR)=80.897 E(VDW )=17.302 E(CDIH)=29.766 E(NOE )=20.851 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1582.411 E(kin)=784.093 temperature=977.878 | | Etotal =798.318 grad(E)=65.062 E(BOND)=259.295 E(ANGL)=404.091 | | E(IMPR)=74.220 E(VDW )=16.388 E(CDIH)=26.539 E(NOE )=17.786 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1594.159 E(kin)=787.753 temperature=982.441 | | Etotal =806.407 grad(E)=64.546 E(BOND)=272.072 E(ANGL)=385.599 | | E(IMPR)=77.211 E(VDW )=17.476 E(CDIH)=33.677 E(NOE )=20.371 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1612.167 E(kin)=795.026 temperature=991.512 | | Etotal =817.141 grad(E)=64.422 E(BOND)=270.051 E(ANGL)=381.510 | | E(IMPR)=88.380 E(VDW )=16.234 E(CDIH)=36.256 E(NOE )=24.711 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1640.251 E(kin)=785.481 temperature=979.609 | | Etotal =854.769 grad(E)=68.476 E(BOND)=285.394 E(ANGL)=403.388 | | E(IMPR)=64.810 E(VDW )=18.686 E(CDIH)=57.279 E(NOE )=25.213 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1623.265 E(kin)=764.476 temperature=953.413 | | Etotal =858.789 grad(E)=66.416 E(BOND)=278.183 E(ANGL)=398.354 | | E(IMPR)=86.181 E(VDW )=18.901 E(CDIH)=55.049 E(NOE )=22.122 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1599.944 E(kin)=746.665 temperature=931.200 | | Etotal =853.279 grad(E)=67.158 E(BOND)=284.553 E(ANGL)=397.713 | | E(IMPR)=87.932 E(VDW )=20.138 E(CDIH)=38.495 E(NOE )=24.448 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1635.056 E(kin)=838.859 temperature=1046.178 | | Etotal =796.197 grad(E)=64.030 E(BOND)=267.986 E(ANGL)=371.931 | | E(IMPR)=68.131 E(VDW )=19.195 E(CDIH)=43.450 E(NOE )=25.504 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1615.929 E(kin)=777.049 temperature=969.092 | | Etotal =838.880 grad(E)=64.712 E(BOND)=255.056 E(ANGL)=403.878 | | E(IMPR)=108.194 E(VDW )=19.181 E(CDIH)=37.945 E(NOE )=14.627 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1577.196 E(kin)=817.069 temperature=1019.003 | | Etotal =760.127 grad(E)=62.271 E(BOND)=228.755 E(ANGL)=402.086 | | E(IMPR)=60.651 E(VDW )=18.675 E(CDIH)=35.469 E(NOE )=14.491 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1584.084 E(kin)=818.228 temperature=1020.448 | | Etotal =765.857 grad(E)=62.803 E(BOND)=279.063 E(ANGL)=351.267 | | E(IMPR)=59.304 E(VDW )=20.174 E(CDIH)=29.614 E(NOE )=26.434 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1549.813 E(kin)=821.012 temperature=1023.921 | | Etotal =728.801 grad(E)=62.786 E(BOND)=240.852 E(ANGL)=357.112 | | E(IMPR)=68.666 E(VDW )=18.300 E(CDIH)=31.690 E(NOE )=12.181 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1561.664 E(kin)=812.272 temperature=1013.021 | | Etotal =749.392 grad(E)=63.730 E(BOND)=242.613 E(ANGL)=370.228 | | E(IMPR)=71.112 E(VDW )=17.432 E(CDIH)=36.324 E(NOE )=11.683 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1579.698 E(kin)=785.979 temperature=980.230 | | Etotal =793.718 grad(E)=65.468 E(BOND)=277.619 E(ANGL)=365.018 | | E(IMPR)=87.540 E(VDW )=16.573 E(CDIH)=31.707 E(NOE )=15.262 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1617.907 E(kin)=818.006 temperature=1020.172 | | Etotal =799.901 grad(E)=62.443 E(BOND)=257.917 E(ANGL)=387.588 | | E(IMPR)=72.257 E(VDW )=16.056 E(CDIH)=34.002 E(NOE )=32.081 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1632.417 E(kin)=828.141 temperature=1032.811 | | Etotal =804.276 grad(E)=64.202 E(BOND)=271.071 E(ANGL)=369.092 | | E(IMPR)=71.619 E(VDW )=17.390 E(CDIH)=29.722 E(NOE )=45.382 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1635.773 E(kin)=817.929 temperature=1020.076 | | Etotal =817.844 grad(E)=65.557 E(BOND)=251.810 E(ANGL)=416.753 | | E(IMPR)=75.857 E(VDW )=17.026 E(CDIH)=24.563 E(NOE )=31.834 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1613.674 E(kin)=804.202 temperature=1002.957 | | Etotal =809.472 grad(E)=66.770 E(BOND)=285.988 E(ANGL)=360.414 | | E(IMPR)=100.628 E(VDW )=17.355 E(CDIH)=26.797 E(NOE )=18.290 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1606.318 E(kin)=818.109 temperature=1020.301 | | Etotal =788.208 grad(E)=64.873 E(BOND)=262.598 E(ANGL)=382.955 | | E(IMPR)=75.050 E(VDW )=16.164 E(CDIH)=32.125 E(NOE )=19.316 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1585.917 E(kin)=805.534 temperature=1004.617 | | Etotal =780.383 grad(E)=64.680 E(BOND)=261.001 E(ANGL)=368.643 | | E(IMPR)=77.582 E(VDW )=14.227 E(CDIH)=27.715 E(NOE )=31.215 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1604.996 E(kin)=761.637 temperature=949.872 | | Etotal =843.359 grad(E)=65.518 E(BOND)=261.459 E(ANGL)=420.386 | | E(IMPR)=93.908 E(VDW )=14.486 E(CDIH)=28.900 E(NOE )=24.220 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1608.289 E(kin)=766.685 temperature=956.167 | | Etotal =841.604 grad(E)=65.092 E(BOND)=286.943 E(ANGL)=404.164 | | E(IMPR)=83.211 E(VDW )=13.940 E(CDIH)=28.530 E(NOE )=24.816 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1605.976 E(kin)=776.881 temperature=968.883 | | Etotal =829.095 grad(E)=66.761 E(BOND)=268.498 E(ANGL)=401.944 | | E(IMPR)=81.504 E(VDW )=16.006 E(CDIH)=38.500 E(NOE )=22.643 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1638.234 E(kin)=840.384 temperature=1048.081 | | Etotal =797.850 grad(E)=62.927 E(BOND)=257.081 E(ANGL)=379.287 | | E(IMPR)=75.412 E(VDW )=16.343 E(CDIH)=46.833 E(NOE )=22.894 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1602.777 E(kin)=771.342 temperature=961.974 | | Etotal =831.435 grad(E)=63.170 E(BOND)=253.346 E(ANGL)=396.087 | | E(IMPR)=101.340 E(VDW )=16.068 E(CDIH)=38.484 E(NOE )=26.111 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1595.783 E(kin)=808.118 temperature=1007.841 | | Etotal =787.665 grad(E)=63.831 E(BOND)=267.025 E(ANGL)=371.112 | | E(IMPR)=77.866 E(VDW )=15.250 E(CDIH)=41.470 E(NOE )=14.942 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1582.892 E(kin)=839.377 temperature=1046.824 | | Etotal =743.515 grad(E)=64.112 E(BOND)=244.394 E(ANGL)=357.689 | | E(IMPR)=61.329 E(VDW )=16.465 E(CDIH)=43.198 E(NOE )=20.441 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1586.805 E(kin)=800.218 temperature=997.988 | | Etotal =786.586 grad(E)=64.403 E(BOND)=262.669 E(ANGL)=380.920 | | E(IMPR)=70.664 E(VDW )=18.719 E(CDIH)=40.277 E(NOE )=13.337 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1585.761 E(kin)=774.188 temperature=965.524 | | Etotal =811.574 grad(E)=69.116 E(BOND)=304.601 E(ANGL)=361.144 | | E(IMPR)=71.804 E(VDW )=19.494 E(CDIH)=28.831 E(NOE )=25.701 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1592.733 E(kin)=798.125 temperature=995.377 | | Etotal =794.608 grad(E)=66.872 E(BOND)=268.392 E(ANGL)=397.215 | | E(IMPR)=60.567 E(VDW )=19.477 E(CDIH)=32.910 E(NOE )=16.046 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1617.361 E(kin)=787.820 temperature=982.526 | | Etotal =829.541 grad(E)=65.188 E(BOND)=280.692 E(ANGL)=381.353 | | E(IMPR)=89.468 E(VDW )=18.599 E(CDIH)=38.722 E(NOE )=20.705 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1584.803 E(kin)=803.055 temperature=1001.526 | | Etotal =781.748 grad(E)=64.640 E(BOND)=245.362 E(ANGL)=372.301 | | E(IMPR)=93.209 E(VDW )=19.098 E(CDIH)=34.418 E(NOE )=17.361 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1599.092 E(kin)=800.724 temperature=998.619 | | Etotal =798.367 grad(E)=67.581 E(BOND)=271.360 E(ANGL)=380.875 | | E(IMPR)=66.979 E(VDW )=20.218 E(CDIH)=46.641 E(NOE )=12.294 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1618.429 E(kin)=814.025 temperature=1015.207 | | Etotal =804.404 grad(E)=66.114 E(BOND)=277.462 E(ANGL)=353.174 | | E(IMPR)=80.947 E(VDW )=18.609 E(CDIH)=55.410 E(NOE )=18.802 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1603.947 E(kin)=776.169 temperature=967.995 | | Etotal =827.778 grad(E)=69.587 E(BOND)=262.594 E(ANGL)=411.702 | | E(IMPR)=77.703 E(VDW )=17.862 E(CDIH)=36.052 E(NOE )=21.864 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1606.026 E(kin)=797.314 temperature=994.366 | | Etotal =808.712 grad(E)=65.046 E(BOND)=278.238 E(ANGL)=384.639 | | E(IMPR)=89.345 E(VDW )=14.521 E(CDIH)=25.711 E(NOE )=16.259 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1608.822 E(kin)=781.805 temperature=975.024 | | Etotal =827.017 grad(E)=67.939 E(BOND)=266.807 E(ANGL)=418.448 | | E(IMPR)=73.377 E(VDW )=14.451 E(CDIH)=33.239 E(NOE )=20.695 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1619.557 E(kin)=776.724 temperature=968.688 | | Etotal =842.832 grad(E)=68.131 E(BOND)=262.295 E(ANGL)=422.117 | | E(IMPR)=79.706 E(VDW )=14.437 E(CDIH)=33.422 E(NOE )=30.856 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1596.303 E(kin)=794.558 temperature=990.928 | | Etotal =801.745 grad(E)=67.576 E(BOND)=260.745 E(ANGL)=389.881 | | E(IMPR)=68.458 E(VDW )=15.261 E(CDIH)=41.313 E(NOE )=26.087 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1596.111 E(kin)=816.887 temperature=1018.776 | | Etotal =779.224 grad(E)=66.583 E(BOND)=240.808 E(ANGL)=370.232 | | E(IMPR)=93.958 E(VDW )=15.368 E(CDIH)=41.085 E(NOE )=17.773 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1587.272 E(kin)=821.837 temperature=1024.950 | | Etotal =765.435 grad(E)=65.692 E(BOND)=262.804 E(ANGL)=363.377 | | E(IMPR)=77.412 E(VDW )=15.968 E(CDIH)=36.754 E(NOE )=9.121 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1604.023 E(kin)=812.403 temperature=1013.184 | | Etotal =791.620 grad(E)=66.955 E(BOND)=268.041 E(ANGL)=377.651 | | E(IMPR)=71.303 E(VDW )=15.187 E(CDIH)=40.927 E(NOE )=18.511 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1609.267 E(kin)=772.575 temperature=963.513 | | Etotal =836.692 grad(E)=67.381 E(BOND)=264.755 E(ANGL)=400.683 | | E(IMPR)=103.728 E(VDW )=17.529 E(CDIH)=34.692 E(NOE )=15.306 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1587.636 E(kin)=763.712 temperature=952.460 | | Etotal =823.924 grad(E)=69.232 E(BOND)=268.225 E(ANGL)=392.773 | | E(IMPR)=96.782 E(VDW )=17.652 E(CDIH)=31.768 E(NOE )=16.724 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1580.421 E(kin)=763.469 temperature=952.156 | | Etotal =816.952 grad(E)=68.346 E(BOND)=314.691 E(ANGL)=369.902 | | E(IMPR)=72.893 E(VDW )=18.759 E(CDIH)=30.227 E(NOE )=10.481 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1568.159 E(kin)=798.964 temperature=996.423 | | Etotal =769.196 grad(E)=67.424 E(BOND)=248.729 E(ANGL)=382.853 | | E(IMPR)=78.266 E(VDW )=17.166 E(CDIH)=30.678 E(NOE )=11.503 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1588.741 E(kin)=841.943 temperature=1050.025 | | Etotal =746.798 grad(E)=64.231 E(BOND)=196.928 E(ANGL)=406.623 | | E(IMPR)=67.249 E(VDW )=17.361 E(CDIH)=43.286 E(NOE )=15.350 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1575.780 E(kin)=856.048 temperature=1067.615 | | Etotal =719.733 grad(E)=62.474 E(BOND)=219.290 E(ANGL)=362.725 | | E(IMPR)=71.357 E(VDW )=18.781 E(CDIH)=32.606 E(NOE )=14.974 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1586.556 E(kin)=797.144 temperature=994.154 | | Etotal =789.412 grad(E)=69.038 E(BOND)=255.335 E(ANGL)=392.352 | | E(IMPR)=69.470 E(VDW )=19.214 E(CDIH)=27.693 E(NOE )=25.347 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1616.067 E(kin)=815.852 temperature=1017.486 | | Etotal =800.215 grad(E)=64.788 E(BOND)=280.067 E(ANGL)=387.726 | | E(IMPR)=65.300 E(VDW )=18.616 E(CDIH)=31.916 E(NOE )=16.590 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1617.405 E(kin)=794.079 temperature=990.332 | | Etotal =823.326 grad(E)=72.629 E(BOND)=309.794 E(ANGL)=366.031 | | E(IMPR)=71.153 E(VDW )=19.882 E(CDIH)=36.184 E(NOE )=20.281 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1595.894 E(kin)=786.625 temperature=981.035 | | Etotal =809.269 grad(E)=65.763 E(BOND)=255.592 E(ANGL)=415.463 | | E(IMPR)=74.280 E(VDW )=20.641 E(CDIH)=32.534 E(NOE )=10.759 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1605.506 E(kin)=783.363 temperature=976.968 | | Etotal =822.142 grad(E)=70.718 E(BOND)=309.632 E(ANGL)=354.499 | | E(IMPR)=86.915 E(VDW )=18.503 E(CDIH)=39.013 E(NOE )=13.579 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1619.873 E(kin)=774.735 temperature=966.207 | | Etotal =845.137 grad(E)=71.159 E(BOND)=318.886 E(ANGL)=373.616 | | E(IMPR)=89.820 E(VDW )=17.416 E(CDIH)=34.107 E(NOE )=11.293 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1607.819 E(kin)=788.675 temperature=983.592 | | Etotal =819.144 grad(E)=70.787 E(BOND)=290.440 E(ANGL)=382.095 | | E(IMPR)=79.352 E(VDW )=19.410 E(CDIH)=34.745 E(NOE )=13.102 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1622.869 E(kin)=758.674 temperature=946.177 | | Etotal =864.194 grad(E)=70.550 E(BOND)=267.193 E(ANGL)=427.628 | | E(IMPR)=86.373 E(VDW )=20.281 E(CDIH)=40.358 E(NOE )=22.361 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1609.642 E(kin)=834.715 temperature=1041.010 | | Etotal =774.927 grad(E)=67.674 E(BOND)=282.965 E(ANGL)=350.275 | | E(IMPR)=73.741 E(VDW )=21.651 E(CDIH)=39.385 E(NOE )=6.910 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1585.775 E(kin)=814.927 temperature=1016.332 | | Etotal =770.847 grad(E)=66.610 E(BOND)=294.199 E(ANGL)=356.639 | | E(IMPR)=60.086 E(VDW )=20.922 E(CDIH)=28.866 E(NOE )=10.135 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1608.206 E(kin)=780.249 temperature=973.084 | | Etotal =827.957 grad(E)=70.075 E(BOND)=285.332 E(ANGL)=406.853 | | E(IMPR)=58.816 E(VDW )=21.311 E(CDIH)=30.160 E(NOE )=25.485 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1593.274 E(kin)=822.758 temperature=1026.099 | | Etotal =770.515 grad(E)=64.483 E(BOND)=262.517 E(ANGL)=356.882 | | E(IMPR)=88.947 E(VDW )=19.883 E(CDIH)=30.614 E(NOE )=11.672 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1595.633 E(kin)=832.930 temperature=1038.784 | | Etotal =762.703 grad(E)=66.011 E(BOND)=255.867 E(ANGL)=357.515 | | E(IMPR)=86.084 E(VDW )=17.829 E(CDIH)=28.020 E(NOE )=17.388 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1602.428 E(kin)=814.283 temperature=1015.528 | | Etotal =788.146 grad(E)=69.336 E(BOND)=275.356 E(ANGL)=387.413 | | E(IMPR)=61.543 E(VDW )=17.055 E(CDIH)=22.291 E(NOE )=24.487 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1586.913 E(kin)=784.663 temperature=978.588 | | Etotal =802.250 grad(E)=66.522 E(BOND)=282.567 E(ANGL)=373.102 | | E(IMPR)=79.041 E(VDW )=16.738 E(CDIH)=29.881 E(NOE )=20.922 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1607.243 E(kin)=816.811 temperature=1018.682 | | Etotal =790.432 grad(E)=64.577 E(BOND)=270.879 E(ANGL)=371.214 | | E(IMPR)=70.216 E(VDW )=17.988 E(CDIH)=41.489 E(NOE )=18.646 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1625.955 E(kin)=792.804 temperature=988.741 | | Etotal =833.151 grad(E)=71.505 E(BOND)=291.499 E(ANGL)=412.786 | | E(IMPR)=58.363 E(VDW )=18.861 E(CDIH)=36.990 E(NOE )=14.652 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1630.630 E(kin)=794.171 temperature=990.446 | | Etotal =836.459 grad(E)=68.655 E(BOND)=305.379 E(ANGL)=388.549 | | E(IMPR)=78.995 E(VDW )=19.207 E(CDIH)=31.157 E(NOE )=13.172 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1633.062 E(kin)=829.978 temperature=1035.102 | | Etotal =803.084 grad(E)=67.241 E(BOND)=288.106 E(ANGL)=361.707 | | E(IMPR)=75.316 E(VDW )=17.498 E(CDIH)=49.440 E(NOE )=11.017 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1607.305 E(kin)=827.757 temperature=1032.333 | | Etotal =779.548 grad(E)=68.278 E(BOND)=287.431 E(ANGL)=342.703 | | E(IMPR)=82.101 E(VDW )=17.327 E(CDIH)=39.252 E(NOE )=10.735 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1624.520 E(kin)=788.621 temperature=983.524 | | Etotal =835.899 grad(E)=67.500 E(BOND)=244.039 E(ANGL)=459.850 | | E(IMPR)=76.148 E(VDW )=17.509 E(CDIH)=28.693 E(NOE )=9.659 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1599.023 E(kin)=795.954 temperature=992.669 | | Etotal =803.070 grad(E)=67.258 E(BOND)=254.795 E(ANGL)=407.119 | | E(IMPR)=84.492 E(VDW )=17.851 E(CDIH)=29.532 E(NOE )=9.279 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1607.810 E(kin)=816.923 temperature=1018.821 | | Etotal =790.888 grad(E)=67.489 E(BOND)=283.445 E(ANGL)=364.451 | | E(IMPR)=75.856 E(VDW )=17.498 E(CDIH)=36.119 E(NOE )=13.518 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1607.579 E(kin)=802.192 temperature=1000.450 | | Etotal =805.387 grad(E)=65.738 E(BOND)=282.309 E(ANGL)=377.562 | | E(IMPR)=76.979 E(VDW )=17.039 E(CDIH)=32.700 E(NOE )=18.798 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1617.673 E(kin)=736.181 temperature=918.124 | | Etotal =881.492 grad(E)=70.171 E(BOND)=321.714 E(ANGL)=408.070 | | E(IMPR)=93.314 E(VDW )=17.786 E(CDIH)=30.310 E(NOE )=10.297 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1619.357 E(kin)=814.970 temperature=1016.385 | | Etotal =804.387 grad(E)=67.917 E(BOND)=263.399 E(ANGL)=392.008 | | E(IMPR)=88.331 E(VDW )=18.300 E(CDIH)=31.375 E(NOE )=10.974 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1577.140 E(kin)=795.327 temperature=991.887 | | Etotal =781.814 grad(E)=65.015 E(BOND)=253.510 E(ANGL)=394.821 | | E(IMPR)=77.342 E(VDW )=18.964 E(CDIH)=23.918 E(NOE )=13.259 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1603.712 E(kin)=797.676 temperature=994.817 | | Etotal =806.036 grad(E)=67.759 E(BOND)=259.999 E(ANGL)=413.069 | | E(IMPR)=74.216 E(VDW )=21.808 E(CDIH)=24.639 E(NOE )=12.305 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1611.606 E(kin)=790.265 temperature=985.575 | | Etotal =821.341 grad(E)=69.443 E(BOND)=317.107 E(ANGL)=344.205 | | E(IMPR)=89.529 E(VDW )=23.302 E(CDIH)=37.662 E(NOE )=9.535 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1593.574 E(kin)=830.988 temperature=1036.362 | | Etotal =762.586 grad(E)=67.604 E(BOND)=292.822 E(ANGL)=345.255 | | E(IMPR)=47.892 E(VDW )=21.238 E(CDIH)=40.775 E(NOE )=14.603 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1595.971 E(kin)=763.713 temperature=952.460 | | Etotal =832.258 grad(E)=70.019 E(BOND)=323.782 E(ANGL)=349.956 | | E(IMPR)=94.563 E(VDW )=18.601 E(CDIH)=31.986 E(NOE )=13.370 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1623.293 E(kin)=797.668 temperature=994.808 | | Etotal =825.625 grad(E)=69.842 E(BOND)=266.457 E(ANGL)=399.435 | | E(IMPR)=96.718 E(VDW )=16.555 E(CDIH)=29.720 E(NOE )=16.741 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1610.266 E(kin)=812.198 temperature=1012.929 | | Etotal =798.068 grad(E)=70.989 E(BOND)=278.872 E(ANGL)=387.064 | | E(IMPR)=74.537 E(VDW )=15.850 E(CDIH)=28.526 E(NOE )=13.219 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1596.677 E(kin)=793.073 temperature=989.077 | | Etotal =803.604 grad(E)=69.030 E(BOND)=292.265 E(ANGL)=379.145 | | E(IMPR)=68.105 E(VDW )=16.035 E(CDIH)=35.142 E(NOE )=12.912 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1597.459 E(kin)=728.311 temperature=908.309 | | Etotal =869.148 grad(E)=73.438 E(BOND)=311.189 E(ANGL)=409.548 | | E(IMPR)=87.859 E(VDW )=15.942 E(CDIH)=31.664 E(NOE )=12.946 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1588.661 E(kin)=801.655 temperature=999.780 | | Etotal =787.005 grad(E)=69.684 E(BOND)=306.398 E(ANGL)=354.145 | | E(IMPR)=71.200 E(VDW )=14.654 E(CDIH)=29.823 E(NOE )=10.785 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1579.679 E(kin)=840.759 temperature=1048.548 | | Etotal =738.920 grad(E)=67.111 E(BOND)=274.343 E(ANGL)=328.476 | | E(IMPR)=80.893 E(VDW )=13.175 E(CDIH)=28.641 E(NOE )=13.392 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1602.898 E(kin)=769.449 temperature=959.615 | | Etotal =833.449 grad(E)=70.752 E(BOND)=311.251 E(ANGL)=397.366 | | E(IMPR)=72.742 E(VDW )=11.519 E(CDIH)=28.467 E(NOE )=12.104 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1597.253 E(kin)=839.565 temperature=1047.059 | | Etotal =757.688 grad(E)=67.710 E(BOND)=269.721 E(ANGL)=375.316 | | E(IMPR)=64.406 E(VDW )=12.509 E(CDIH)=29.068 E(NOE )=6.668 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1607.220 E(kin)=781.298 temperature=974.391 | | Etotal =825.922 grad(E)=70.259 E(BOND)=286.153 E(ANGL)=387.978 | | E(IMPR)=89.518 E(VDW )=14.029 E(CDIH)=37.159 E(NOE )=11.086 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1605.362 E(kin)=845.212 temperature=1054.102 | | Etotal =760.150 grad(E)=66.783 E(BOND)=282.177 E(ANGL)=342.705 | | E(IMPR)=71.469 E(VDW )=15.242 E(CDIH)=35.461 E(NOE )=13.095 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1619.117 E(kin)=809.877 temperature=1010.033 | | Etotal =809.241 grad(E)=70.298 E(BOND)=276.846 E(ANGL)=400.080 | | E(IMPR)=74.586 E(VDW )=15.688 E(CDIH)=25.695 E(NOE )=16.345 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1629.548 E(kin)=823.052 temperature=1026.465 | | Etotal =806.496 grad(E)=70.623 E(BOND)=264.326 E(ANGL)=372.105 | | E(IMPR)=98.317 E(VDW )=14.072 E(CDIH)=23.437 E(NOE )=34.239 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1653.863 E(kin)=818.182 temperature=1020.391 | | Etotal =835.681 grad(E)=72.240 E(BOND)=289.209 E(ANGL)=390.942 | | E(IMPR)=79.317 E(VDW )=15.589 E(CDIH)=24.173 E(NOE )=36.450 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1627.238 E(kin)=762.313 temperature=950.715 | | Etotal =864.924 grad(E)=74.053 E(BOND)=329.115 E(ANGL)=364.564 | | E(IMPR)=94.630 E(VDW )=16.506 E(CDIH)=27.569 E(NOE )=32.540 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1637.536 E(kin)=795.786 temperature=992.460 | | Etotal =841.750 grad(E)=73.326 E(BOND)=315.969 E(ANGL)=382.240 | | E(IMPR)=70.572 E(VDW )=16.999 E(CDIH)=31.696 E(NOE )=24.274 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1638.822 E(kin)=830.949 temperature=1036.314 | | Etotal =807.873 grad(E)=71.775 E(BOND)=303.283 E(ANGL)=382.292 | | E(IMPR)=65.546 E(VDW )=16.549 E(CDIH)=23.870 E(NOE )=16.333 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1609.177 E(kin)=776.298 temperature=968.156 | | Etotal =832.879 grad(E)=74.001 E(BOND)=332.334 E(ANGL)=368.442 | | E(IMPR)=65.170 E(VDW )=16.064 E(CDIH)=28.289 E(NOE )=22.581 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1615.551 E(kin)=757.196 temperature=944.333 | | Etotal =858.355 grad(E)=72.037 E(BOND)=307.807 E(ANGL)=381.651 | | E(IMPR)=99.332 E(VDW )=14.596 E(CDIH)=35.640 E(NOE )=19.329 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1624.287 E(kin)=841.803 temperature=1049.850 | | Etotal =782.484 grad(E)=71.537 E(BOND)=310.312 E(ANGL)=335.911 | | E(IMPR)=71.972 E(VDW )=13.294 E(CDIH)=29.933 E(NOE )=21.062 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1598.507 E(kin)=808.144 temperature=1007.872 | | Etotal =790.363 grad(E)=73.890 E(BOND)=346.924 E(ANGL)=323.242 | | E(IMPR)=62.702 E(VDW )=14.909 E(CDIH)=27.869 E(NOE )=14.716 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1612.275 E(kin)=771.273 temperature=961.889 | | Etotal =841.002 grad(E)=73.750 E(BOND)=289.391 E(ANGL)=433.998 | | E(IMPR)=53.440 E(VDW )=16.747 E(CDIH)=28.989 E(NOE )=18.436 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1614.496 E(kin)=790.707 temperature=986.126 | | Etotal =823.789 grad(E)=71.883 E(BOND)=318.096 E(ANGL)=372.050 | | E(IMPR)=45.667 E(VDW )=16.653 E(CDIH)=44.798 E(NOE )=26.525 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1608.526 E(kin)=817.755 temperature=1019.859 | | Etotal =790.771 grad(E)=70.979 E(BOND)=291.623 E(ANGL)=354.583 | | E(IMPR)=75.777 E(VDW )=14.871 E(CDIH)=34.201 E(NOE )=19.716 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1613.151 E(kin)=817.219 temperature=1019.190 | | Etotal =795.932 grad(E)=69.881 E(BOND)=265.316 E(ANGL)=390.773 | | E(IMPR)=68.349 E(VDW )=13.910 E(CDIH)=35.422 E(NOE )=22.162 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1619.801 E(kin)=824.766 temperature=1028.603 | | Etotal =795.035 grad(E)=71.301 E(BOND)=288.820 E(ANGL)=358.383 | | E(IMPR)=67.794 E(VDW )=15.421 E(CDIH)=44.853 E(NOE )=19.765 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1643.780 E(kin)=783.118 temperature=976.661 | | Etotal =860.663 grad(E)=75.151 E(BOND)=309.021 E(ANGL)=398.570 | | E(IMPR)=73.717 E(VDW )=15.980 E(CDIH)=45.885 E(NOE )=17.491 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1617.634 E(kin)=741.400 temperature=924.633 | | Etotal =876.234 grad(E)=75.822 E(BOND)=326.532 E(ANGL)=379.945 | | E(IMPR)=102.274 E(VDW )=16.588 E(CDIH)=38.383 E(NOE )=12.511 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1620.733 E(kin)=777.700 temperature=969.904 | | Etotal =843.033 grad(E)=73.339 E(BOND)=290.263 E(ANGL)=384.486 | | E(IMPR)=96.752 E(VDW )=18.748 E(CDIH)=41.313 E(NOE )=11.471 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1616.528 E(kin)=816.269 temperature=1018.006 | | Etotal =800.259 grad(E)=72.107 E(BOND)=287.582 E(ANGL)=371.188 | | E(IMPR)=73.135 E(VDW )=17.140 E(CDIH)=36.260 E(NOE )=14.954 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1592.486 E(kin)=813.493 temperature=1014.543 | | Etotal =778.993 grad(E)=72.023 E(BOND)=315.437 E(ANGL)=317.719 | | E(IMPR)=77.357 E(VDW )=16.353 E(CDIH)=30.918 E(NOE )=21.209 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1620.744 E(kin)=813.097 temperature=1014.050 | | Etotal =807.647 grad(E)=69.219 E(BOND)=260.109 E(ANGL)=399.559 | | E(IMPR)=72.985 E(VDW )=15.833 E(CDIH)=39.504 E(NOE )=19.657 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1605.438 E(kin)=782.830 temperature=976.302 | | Etotal =822.607 grad(E)=69.090 E(BOND)=314.606 E(ANGL)=364.909 | | E(IMPR)=78.108 E(VDW )=15.491 E(CDIH)=27.446 E(NOE )=22.047 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1621.114 E(kin)=815.488 temperature=1017.032 | | Etotal =805.626 grad(E)=73.054 E(BOND)=313.918 E(ANGL)=353.441 | | E(IMPR)=80.310 E(VDW )=15.867 E(CDIH)=27.979 E(NOE )=14.111 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1601.579 E(kin)=819.928 temperature=1022.569 | | Etotal =781.650 grad(E)=67.493 E(BOND)=256.725 E(ANGL)=401.247 | | E(IMPR)=69.647 E(VDW )=15.998 E(CDIH)=26.341 E(NOE )=11.692 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1639.379 E(kin)=773.152 temperature=964.233 | | Etotal =866.227 grad(E)=70.826 E(BOND)=308.593 E(ANGL)=405.331 | | E(IMPR)=91.888 E(VDW )=17.351 E(CDIH)=21.151 E(NOE )=21.914 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1631.382 E(kin)=778.025 temperature=970.310 | | Etotal =853.357 grad(E)=72.672 E(BOND)=313.581 E(ANGL)=397.178 | | E(IMPR)=84.025 E(VDW )=17.736 E(CDIH)=26.167 E(NOE )=14.671 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1610.965 E(kin)=837.226 temperature=1044.142 | | Etotal =773.739 grad(E)=69.614 E(BOND)=293.344 E(ANGL)=321.367 | | E(IMPR)=103.152 E(VDW )=17.553 E(CDIH)=20.840 E(NOE )=17.483 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1632.097 E(kin)=811.397 temperature=1011.929 | | Etotal =820.700 grad(E)=69.114 E(BOND)=297.588 E(ANGL)=375.733 | | E(IMPR)=82.271 E(VDW )=16.988 E(CDIH)=22.882 E(NOE )=25.238 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1619.774 E(kin)=826.482 temperature=1030.743 | | Etotal =793.291 grad(E)=68.929 E(BOND)=264.309 E(ANGL)=396.366 | | E(IMPR)=73.055 E(VDW )=18.386 E(CDIH)=25.510 E(NOE )=15.665 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1610.298 E(kin)=766.377 temperature=955.783 | | Etotal =843.921 grad(E)=72.022 E(BOND)=300.776 E(ANGL)=385.388 | | E(IMPR)=85.724 E(VDW )=18.598 E(CDIH)=37.078 E(NOE )=16.356 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1603.077 E(kin)=833.314 temperature=1039.263 | | Etotal =769.763 grad(E)=68.497 E(BOND)=309.978 E(ANGL)=334.059 | | E(IMPR)=62.113 E(VDW )=19.428 E(CDIH)=34.720 E(NOE )=9.464 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1629.102 E(kin)=789.899 temperature=985.118 | | Etotal =839.203 grad(E)=73.345 E(BOND)=333.535 E(ANGL)=360.126 | | E(IMPR)=81.289 E(VDW )=17.822 E(CDIH)=34.131 E(NOE )=12.300 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1609.680 E(kin)=786.913 temperature=981.395 | | Etotal =822.767 grad(E)=70.763 E(BOND)=299.493 E(ANGL)=387.677 | | E(IMPR)=73.786 E(VDW )=16.030 E(CDIH)=31.015 E(NOE )=14.767 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1617.141 E(kin)=796.962 temperature=993.927 | | Etotal =820.179 grad(E)=72.654 E(BOND)=308.125 E(ANGL)=396.904 | | E(IMPR)=57.762 E(VDW )=16.221 E(CDIH)=32.158 E(NOE )=9.009 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1617.210 E(kin)=807.545 temperature=1007.126 | | Etotal =809.664 grad(E)=70.948 E(BOND)=286.039 E(ANGL)=385.310 | | E(IMPR)=75.785 E(VDW )=16.271 E(CDIH)=37.872 E(NOE )=8.387 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1637.544 E(kin)=787.392 temperature=981.991 | | Etotal =850.152 grad(E)=71.445 E(BOND)=301.075 E(ANGL)=402.195 | | E(IMPR)=69.910 E(VDW )=18.050 E(CDIH)=41.842 E(NOE )=17.080 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1640.371 E(kin)=847.462 temperature=1056.908 | | Etotal =792.909 grad(E)=69.528 E(BOND)=285.272 E(ANGL)=357.605 | | E(IMPR)=78.161 E(VDW )=19.383 E(CDIH)=41.078 E(NOE )=11.411 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1623.078 E(kin)=779.854 temperature=972.590 | | Etotal =843.224 grad(E)=70.660 E(BOND)=330.218 E(ANGL)=339.534 | | E(IMPR)=103.828 E(VDW )=18.486 E(CDIH)=37.510 E(NOE )=13.649 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1642.868 E(kin)=833.877 temperature=1039.966 | | Etotal =808.990 grad(E)=70.606 E(BOND)=295.470 E(ANGL)=361.601 | | E(IMPR)=86.503 E(VDW )=17.873 E(CDIH)=36.122 E(NOE )=11.421 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1631.126 E(kin)=746.253 temperature=930.685 | | Etotal =884.873 grad(E)=70.529 E(BOND)=284.269 E(ANGL)=437.617 | | E(IMPR)=81.747 E(VDW )=19.428 E(CDIH)=36.876 E(NOE )=24.937 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1614.158 E(kin)=774.178 temperature=965.512 | | Etotal =839.981 grad(E)=72.571 E(BOND)=309.247 E(ANGL)=395.055 | | E(IMPR)=64.656 E(VDW )=19.253 E(CDIH)=27.726 E(NOE )=24.043 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1591.848 E(kin)=788.633 temperature=983.540 | | Etotal =803.214 grad(E)=67.541 E(BOND)=273.994 E(ANGL)=386.559 | | E(IMPR)=83.845 E(VDW )=19.129 E(CDIH)=29.615 E(NOE )=10.073 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1604.509 E(kin)=795.613 temperature=992.244 | | Etotal =808.897 grad(E)=70.599 E(BOND)=280.283 E(ANGL)=367.156 | | E(IMPR)=92.859 E(VDW )=19.640 E(CDIH)=24.925 E(NOE )=24.034 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1594.557 E(kin)=780.312 temperature=973.162 | | Etotal =814.245 grad(E)=70.484 E(BOND)=299.685 E(ANGL)=364.568 | | E(IMPR)=90.836 E(VDW )=21.294 E(CDIH)=27.803 E(NOE )=10.059 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1619.700 E(kin)=838.388 temperature=1045.592 | | Etotal =781.311 grad(E)=66.456 E(BOND)=255.662 E(ANGL)=352.342 | | E(IMPR)=108.219 E(VDW )=22.036 E(CDIH)=29.318 E(NOE )=13.734 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1624.123 E(kin)=790.880 temperature=986.342 | | Etotal =833.243 grad(E)=70.179 E(BOND)=326.855 E(ANGL)=359.657 | | E(IMPR)=78.963 E(VDW )=20.785 E(CDIH)=29.927 E(NOE )=17.057 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1610.770 E(kin)=831.735 temperature=1037.294 | | Etotal =779.034 grad(E)=67.613 E(BOND)=296.230 E(ANGL)=336.766 | | E(IMPR)=84.347 E(VDW )=19.627 E(CDIH)=24.769 E(NOE )=17.295 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1608.858 E(kin)=801.699 temperature=999.835 | | Etotal =807.159 grad(E)=69.819 E(BOND)=283.717 E(ANGL)=391.413 | | E(IMPR)=74.189 E(VDW )=18.501 E(CDIH)=21.911 E(NOE )=17.428 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1596.945 E(kin)=817.021 temperature=1018.943 | | Etotal =779.925 grad(E)=67.896 E(BOND)=256.046 E(ANGL)=380.422 | | E(IMPR)=77.426 E(VDW )=18.989 E(CDIH)=31.002 E(NOE )=16.040 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1618.549 E(kin)=785.325 temperature=979.414 | | Etotal =833.224 grad(E)=71.304 E(BOND)=283.011 E(ANGL)=376.590 | | E(IMPR)=100.332 E(VDW )=19.189 E(CDIH)=35.740 E(NOE )=18.362 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1615.700 E(kin)=803.147 temperature=1001.641 | | Etotal =812.553 grad(E)=68.666 E(BOND)=274.298 E(ANGL)=375.976 | | E(IMPR)=89.612 E(VDW )=20.052 E(CDIH)=41.401 E(NOE )=11.215 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1610.552 E(kin)=784.665 temperature=978.590 | | Etotal =825.888 grad(E)=66.459 E(BOND)=303.169 E(ANGL)=374.521 | | E(IMPR)=82.709 E(VDW )=17.977 E(CDIH)=37.974 E(NOE )=9.537 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1633.059 E(kin)=788.489 temperature=983.360 | | Etotal =844.570 grad(E)=69.070 E(BOND)=279.880 E(ANGL)=414.662 | | E(IMPR)=77.224 E(VDW )=15.917 E(CDIH)=37.266 E(NOE )=19.621 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1597.738 E(kin)=845.895 temperature=1054.953 | | Etotal =751.843 grad(E)=65.558 E(BOND)=281.286 E(ANGL)=332.944 | | E(IMPR)=77.440 E(VDW )=16.311 E(CDIH)=32.926 E(NOE )=10.937 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1582.565 E(kin)=779.064 temperature=971.605 | | Etotal =803.501 grad(E)=67.870 E(BOND)=296.487 E(ANGL)=378.391 | | E(IMPR)=60.881 E(VDW )=19.294 E(CDIH)=32.917 E(NOE )=15.532 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1594.375 E(kin)=773.643 temperature=964.845 | | Etotal =820.732 grad(E)=71.434 E(BOND)=300.454 E(ANGL)=377.806 | | E(IMPR)=59.540 E(VDW )=21.470 E(CDIH)=39.648 E(NOE )=21.815 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1621.740 E(kin)=819.920 temperature=1022.559 | | Etotal =801.820 grad(E)=68.598 E(BOND)=264.634 E(ANGL)=381.321 | | E(IMPR)=73.956 E(VDW )=23.502 E(CDIH)=38.416 E(NOE )=19.991 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2911.531 E(kin)=821.516 temperature=1024.549 | | Etotal =2090.015 grad(E)=161.003 E(BOND)=260.960 E(ANGL)=960.274 | | E(IMPR)=796.491 E(VDW )=23.596 E(CDIH)=37.466 E(NOE )=11.228 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1840.971 E(kin)=846.309 temperature=1055.470 | | Etotal =994.662 grad(E)=108.635 E(BOND)=355.098 E(ANGL)=421.112 | | E(IMPR)=139.643 E(VDW )=22.731 E(CDIH)=34.182 E(NOE )=21.896 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1759.134 E(kin)=821.257 temperature=1024.227 | | Etotal =937.876 grad(E)=102.119 E(BOND)=270.512 E(ANGL)=434.530 | | E(IMPR)=143.121 E(VDW )=22.592 E(CDIH)=39.163 E(NOE )=27.957 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1709.585 E(kin)=871.995 temperature=1087.504 | | Etotal =837.590 grad(E)=96.642 E(BOND)=259.841 E(ANGL)=383.210 | | E(IMPR)=116.836 E(VDW )=22.659 E(CDIH)=36.344 E(NOE )=18.700 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1721.817 E(kin)=821.972 temperature=1025.119 | | Etotal =899.844 grad(E)=100.130 E(BOND)=276.903 E(ANGL)=420.981 | | E(IMPR)=121.958 E(VDW )=23.647 E(CDIH)=36.166 E(NOE )=20.189 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1743.826 E(kin)=815.728 temperature=1017.331 | | Etotal =928.098 grad(E)=99.632 E(BOND)=284.093 E(ANGL)=424.350 | | E(IMPR)=133.809 E(VDW )=23.336 E(CDIH)=43.225 E(NOE )=19.285 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1730.780 E(kin)=819.224 temperature=1021.691 | | Etotal =911.557 grad(E)=98.436 E(BOND)=263.268 E(ANGL)=451.593 | | E(IMPR)=115.820 E(VDW )=21.780 E(CDIH)=44.978 E(NOE )=14.119 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1741.704 E(kin)=809.506 temperature=1009.572 | | Etotal =932.197 grad(E)=98.699 E(BOND)=286.673 E(ANGL)=429.901 | | E(IMPR)=133.235 E(VDW )=21.311 E(CDIH)=39.846 E(NOE )=21.229 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1708.196 E(kin)=847.449 temperature=1056.891 | | Etotal =860.747 grad(E)=94.672 E(BOND)=266.373 E(ANGL)=412.627 | | E(IMPR)=99.541 E(VDW )=19.160 E(CDIH)=49.752 E(NOE )=13.294 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1733.245 E(kin)=815.158 temperature=1016.620 | | Etotal =918.087 grad(E)=102.910 E(BOND)=329.946 E(ANGL)=386.698 | | E(IMPR)=126.502 E(VDW )=18.796 E(CDIH)=42.447 E(NOE )=13.697 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1715.521 E(kin)=818.328 temperature=1020.574 | | Etotal =897.192 grad(E)=97.442 E(BOND)=250.640 E(ANGL)=449.724 | | E(IMPR)=124.124 E(VDW )=17.074 E(CDIH)=38.708 E(NOE )=16.921 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1715.053 E(kin)=791.052 temperature=986.556 | | Etotal =924.001 grad(E)=98.980 E(BOND)=272.997 E(ANGL)=481.076 | | E(IMPR)=89.524 E(VDW )=17.210 E(CDIH)=37.273 E(NOE )=25.922 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1699.511 E(kin)=797.143 temperature=994.152 | | Etotal =902.369 grad(E)=100.203 E(BOND)=290.011 E(ANGL)=415.388 | | E(IMPR)=124.593 E(VDW )=17.586 E(CDIH)=32.436 E(NOE )=22.355 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1708.121 E(kin)=835.152 temperature=1041.555 | | Etotal =872.969 grad(E)=94.949 E(BOND)=298.711 E(ANGL)=413.278 | | E(IMPR)=91.027 E(VDW )=16.671 E(CDIH)=35.307 E(NOE )=17.975 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1693.219 E(kin)=800.738 temperature=998.636 | | Etotal =892.481 grad(E)=96.058 E(BOND)=282.958 E(ANGL)=409.480 | | E(IMPR)=120.130 E(VDW )=16.033 E(CDIH)=40.866 E(NOE )=23.016 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1680.837 E(kin)=796.501 temperature=993.352 | | Etotal =884.336 grad(E)=98.987 E(BOND)=316.672 E(ANGL)=390.446 | | E(IMPR)=110.896 E(VDW )=15.854 E(CDIH)=29.773 E(NOE )=20.695 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1686.573 E(kin)=772.979 temperature=964.017 | | Etotal =913.594 grad(E)=99.048 E(BOND)=295.781 E(ANGL)=437.693 | | E(IMPR)=108.542 E(VDW )=16.635 E(CDIH)=35.801 E(NOE )=19.142 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1728.329 E(kin)=760.714 temperature=948.720 | | Etotal =967.615 grad(E)=104.662 E(BOND)=310.242 E(ANGL)=446.798 | | E(IMPR)=145.281 E(VDW )=17.332 E(CDIH)=39.468 E(NOE )=8.494 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1707.522 E(kin)=846.092 temperature=1055.200 | | Etotal =861.430 grad(E)=97.778 E(BOND)=273.776 E(ANGL)=401.151 | | E(IMPR)=117.659 E(VDW )=18.067 E(CDIH)=27.397 E(NOE )=23.379 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1696.166 E(kin)=741.552 temperature=924.822 | | Etotal =954.615 grad(E)=101.998 E(BOND)=339.814 E(ANGL)=439.798 | | E(IMPR)=109.300 E(VDW )=18.829 E(CDIH)=32.468 E(NOE )=14.404 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1704.050 E(kin)=800.773 temperature=998.680 | | Etotal =903.277 grad(E)=99.827 E(BOND)=271.127 E(ANGL)=459.739 | | E(IMPR)=101.593 E(VDW )=19.045 E(CDIH)=29.476 E(NOE )=22.296 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1710.275 E(kin)=734.568 temperature=916.113 | | Etotal =975.707 grad(E)=104.489 E(BOND)=310.912 E(ANGL)=493.612 | | E(IMPR)=108.261 E(VDW )=19.247 E(CDIH)=26.553 E(NOE )=17.123 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1705.399 E(kin)=813.494 temperature=1014.545 | | Etotal =891.905 grad(E)=95.227 E(BOND)=306.806 E(ANGL)=392.020 | | E(IMPR)=97.335 E(VDW )=18.338 E(CDIH)=31.871 E(NOE )=45.534 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1725.909 E(kin)=853.346 temperature=1064.246 | | Etotal =872.563 grad(E)=95.029 E(BOND)=235.356 E(ANGL)=454.823 | | E(IMPR)=94.242 E(VDW )=18.288 E(CDIH)=35.084 E(NOE )=34.769 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1706.112 E(kin)=841.343 temperature=1049.276 | | Etotal =864.769 grad(E)=94.879 E(BOND)=271.766 E(ANGL)=430.582 | | E(IMPR)=98.025 E(VDW )=18.011 E(CDIH)=28.874 E(NOE )=17.510 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1710.958 E(kin)=742.493 temperature=925.997 | | Etotal =968.465 grad(E)=103.671 E(BOND)=344.332 E(ANGL)=424.373 | | E(IMPR)=127.821 E(VDW )=17.855 E(CDIH)=28.161 E(NOE )=25.924 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1698.427 E(kin)=772.062 temperature=962.873 | | Etotal =926.365 grad(E)=100.568 E(BOND)=303.656 E(ANGL)=431.861 | | E(IMPR)=112.287 E(VDW )=17.664 E(CDIH)=35.326 E(NOE )=25.570 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1726.031 E(kin)=768.032 temperature=957.847 | | Etotal =957.999 grad(E)=101.176 E(BOND)=307.048 E(ANGL)=433.804 | | E(IMPR)=143.519 E(VDW )=16.980 E(CDIH)=35.851 E(NOE )=20.797 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1700.530 E(kin)=819.593 temperature=1022.152 | | Etotal =880.936 grad(E)=92.957 E(BOND)=265.113 E(ANGL)=434.649 | | E(IMPR)=101.651 E(VDW )=18.632 E(CDIH)=36.777 E(NOE )=24.114 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1720.341 E(kin)=792.630 temperature=988.525 | | Etotal =927.710 grad(E)=96.861 E(BOND)=308.757 E(ANGL)=435.063 | | E(IMPR)=96.930 E(VDW )=20.022 E(CDIH)=40.435 E(NOE )=26.504 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1700.418 E(kin)=817.764 temperature=1019.870 | | Etotal =882.654 grad(E)=93.201 E(BOND)=319.004 E(ANGL)=407.502 | | E(IMPR)=76.732 E(VDW )=18.414 E(CDIH)=34.528 E(NOE )=26.475 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1703.595 E(kin)=809.692 temperature=1009.804 | | Etotal =893.902 grad(E)=96.387 E(BOND)=288.597 E(ANGL)=425.360 | | E(IMPR)=111.238 E(VDW )=19.889 E(CDIH)=36.851 E(NOE )=11.967 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1683.927 E(kin)=813.942 temperature=1015.103 | | Etotal =869.985 grad(E)=93.189 E(BOND)=272.466 E(ANGL)=409.319 | | E(IMPR)=108.259 E(VDW )=19.501 E(CDIH)=34.518 E(NOE )=25.922 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1707.595 E(kin)=784.144 temperature=977.941 | | Etotal =923.452 grad(E)=99.492 E(BOND)=280.668 E(ANGL)=464.979 | | E(IMPR)=106.523 E(VDW )=19.369 E(CDIH)=34.053 E(NOE )=17.859 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1667.896 E(kin)=806.855 temperature=1006.265 | | Etotal =861.041 grad(E)=95.311 E(BOND)=304.971 E(ANGL)=381.169 | | E(IMPR)=118.702 E(VDW )=19.240 E(CDIH)=28.202 E(NOE )=8.758 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1679.083 E(kin)=805.996 temperature=1005.194 | | Etotal =873.087 grad(E)=98.260 E(BOND)=323.663 E(ANGL)=381.801 | | E(IMPR)=102.566 E(VDW )=19.244 E(CDIH)=25.667 E(NOE )=20.145 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1698.127 E(kin)=821.462 temperature=1024.481 | | Etotal =876.666 grad(E)=94.443 E(BOND)=256.598 E(ANGL)=421.700 | | E(IMPR)=121.578 E(VDW )=20.646 E(CDIH)=30.380 E(NOE )=25.764 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1720.940 E(kin)=801.259 temperature=999.286 | | Etotal =919.681 grad(E)=97.985 E(BOND)=301.716 E(ANGL)=428.127 | | E(IMPR)=108.216 E(VDW )=18.529 E(CDIH)=31.287 E(NOE )=31.805 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1712.794 E(kin)=777.939 temperature=970.202 | | Etotal =934.856 grad(E)=103.675 E(BOND)=299.000 E(ANGL)=442.403 | | E(IMPR)=119.563 E(VDW )=15.685 E(CDIH)=28.766 E(NOE )=29.438 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1685.984 E(kin)=735.011 temperature=916.665 | | Etotal =950.973 grad(E)=98.189 E(BOND)=324.443 E(ANGL)=444.061 | | E(IMPR)=122.207 E(VDW )=13.517 E(CDIH)=31.105 E(NOE )=15.641 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1673.632 E(kin)=792.298 temperature=988.110 | | Etotal =881.334 grad(E)=97.850 E(BOND)=282.316 E(ANGL)=418.022 | | E(IMPR)=120.914 E(VDW )=13.052 E(CDIH)=30.711 E(NOE )=16.319 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1696.093 E(kin)=793.117 temperature=989.132 | | Etotal =902.975 grad(E)=96.786 E(BOND)=329.951 E(ANGL)=387.877 | | E(IMPR)=105.443 E(VDW )=12.594 E(CDIH)=39.696 E(NOE )=27.415 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1683.255 E(kin)=828.613 temperature=1033.401 | | Etotal =854.642 grad(E)=96.251 E(BOND)=280.251 E(ANGL)=388.730 | | E(IMPR)=115.066 E(VDW )=12.938 E(CDIH)=37.235 E(NOE )=20.422 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1696.290 E(kin)=820.654 temperature=1023.475 | | Etotal =875.636 grad(E)=96.854 E(BOND)=285.721 E(ANGL)=403.233 | | E(IMPR)=123.125 E(VDW )=13.462 E(CDIH)=37.434 E(NOE )=12.661 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1708.094 E(kin)=795.468 temperature=992.063 | | Etotal =912.627 grad(E)=101.059 E(BOND)=302.105 E(ANGL)=426.228 | | E(IMPR)=108.729 E(VDW )=13.518 E(CDIH)=31.112 E(NOE )=30.933 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1676.629 E(kin)=816.457 temperature=1018.240 | | Etotal =860.172 grad(E)=95.821 E(BOND)=284.780 E(ANGL)=397.981 | | E(IMPR)=112.718 E(VDW )=12.930 E(CDIH)=28.241 E(NOE )=23.523 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1694.844 E(kin)=806.367 temperature=1005.656 | | Etotal =888.477 grad(E)=101.757 E(BOND)=291.879 E(ANGL)=421.427 | | E(IMPR)=118.316 E(VDW )=13.673 E(CDIH)=31.502 E(NOE )=11.681 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1689.379 E(kin)=793.402 temperature=989.487 | | Etotal =895.977 grad(E)=99.480 E(BOND)=331.372 E(ANGL)=391.247 | | E(IMPR)=114.185 E(VDW )=14.559 E(CDIH)=32.842 E(NOE )=11.773 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1689.883 E(kin)=783.147 temperature=976.697 | | Etotal =906.736 grad(E)=98.001 E(BOND)=334.106 E(ANGL)=388.076 | | E(IMPR)=110.013 E(VDW )=16.197 E(CDIH)=32.955 E(NOE )=25.390 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1698.794 E(kin)=805.670 temperature=1004.787 | | Etotal =893.124 grad(E)=96.201 E(BOND)=280.698 E(ANGL)=446.608 | | E(IMPR)=86.266 E(VDW )=16.088 E(CDIH)=43.542 E(NOE )=19.921 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1706.380 E(kin)=811.870 temperature=1012.519 | | Etotal =894.511 grad(E)=98.826 E(BOND)=284.109 E(ANGL)=400.250 | | E(IMPR)=127.436 E(VDW )=16.853 E(CDIH)=41.876 E(NOE )=23.987 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1702.649 E(kin)=800.449 temperature=998.276 | | Etotal =902.200 grad(E)=95.994 E(BOND)=281.932 E(ANGL)=452.505 | | E(IMPR)=90.059 E(VDW )=16.128 E(CDIH)=42.586 E(NOE )=18.990 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1695.219 E(kin)=779.271 temperature=971.864 | | Etotal =915.948 grad(E)=99.343 E(BOND)=330.562 E(ANGL)=394.329 | | E(IMPR)=113.701 E(VDW )=15.022 E(CDIH)=35.953 E(NOE )=26.380 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1706.212 E(kin)=813.220 temperature=1014.203 | | Etotal =892.992 grad(E)=100.222 E(BOND)=263.789 E(ANGL)=427.838 | | E(IMPR)=130.941 E(VDW )=14.067 E(CDIH)=43.008 E(NOE )=13.348 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1700.293 E(kin)=810.157 temperature=1010.383 | | Etotal =890.136 grad(E)=99.664 E(BOND)=295.137 E(ANGL)=408.049 | | E(IMPR)=114.530 E(VDW )=14.550 E(CDIH)=36.479 E(NOE )=21.390 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1691.041 E(kin)=798.634 temperature=996.012 | | Etotal =892.407 grad(E)=99.050 E(BOND)=312.742 E(ANGL)=407.708 | | E(IMPR)=97.355 E(VDW )=15.453 E(CDIH)=40.640 E(NOE )=18.509 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1670.911 E(kin)=830.734 temperature=1036.046 | | Etotal =840.177 grad(E)=95.516 E(BOND)=276.418 E(ANGL)=382.192 | | E(IMPR)=106.108 E(VDW )=15.891 E(CDIH)=36.456 E(NOE )=23.112 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1685.825 E(kin)=787.823 temperature=982.529 | | Etotal =898.002 grad(E)=98.067 E(BOND)=325.574 E(ANGL)=405.598 | | E(IMPR)=94.734 E(VDW )=16.432 E(CDIH)=32.449 E(NOE )=23.215 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1675.878 E(kin)=799.667 temperature=997.300 | | Etotal =876.211 grad(E)=93.359 E(BOND)=248.157 E(ANGL)=464.401 | | E(IMPR)=99.946 E(VDW )=17.493 E(CDIH)=25.691 E(NOE )=20.522 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1702.478 E(kin)=827.635 temperature=1032.180 | | Etotal =874.843 grad(E)=99.636 E(BOND)=304.667 E(ANGL)=409.049 | | E(IMPR)=96.058 E(VDW )=18.256 E(CDIH)=27.428 E(NOE )=19.386 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1687.245 E(kin)=783.182 temperature=976.742 | | Etotal =904.063 grad(E)=100.022 E(BOND)=322.944 E(ANGL)=427.469 | | E(IMPR)=93.082 E(VDW )=17.694 E(CDIH)=25.311 E(NOE )=17.562 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1675.718 E(kin)=790.537 temperature=985.914 | | Etotal =885.181 grad(E)=97.940 E(BOND)=334.465 E(ANGL)=388.292 | | E(IMPR)=100.630 E(VDW )=17.801 E(CDIH)=25.429 E(NOE )=18.564 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1675.350 E(kin)=795.786 temperature=992.461 | | Etotal =879.564 grad(E)=98.964 E(BOND)=292.120 E(ANGL)=405.770 | | E(IMPR)=119.371 E(VDW )=17.604 E(CDIH)=31.848 E(NOE )=12.851 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1698.004 E(kin)=809.037 temperature=1008.986 | | Etotal =888.967 grad(E)=98.715 E(BOND)=279.487 E(ANGL)=440.210 | | E(IMPR)=97.541 E(VDW )=17.088 E(CDIH)=26.383 E(NOE )=28.258 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1718.697 E(kin)=812.557 temperature=1013.376 | | Etotal =906.140 grad(E)=97.200 E(BOND)=274.244 E(ANGL)=460.042 | | E(IMPR)=102.235 E(VDW )=19.435 E(CDIH)=27.923 E(NOE )=22.261 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1713.993 E(kin)=826.600 temperature=1030.889 | | Etotal =887.393 grad(E)=99.406 E(BOND)=287.711 E(ANGL)=399.048 | | E(IMPR)=129.603 E(VDW )=18.344 E(CDIH)=34.560 E(NOE )=18.126 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1698.416 E(kin)=793.360 temperature=989.434 | | Etotal =905.056 grad(E)=101.337 E(BOND)=271.901 E(ANGL)=434.636 | | E(IMPR)=131.540 E(VDW )=18.247 E(CDIH)=23.861 E(NOE )=24.872 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1704.968 E(kin)=774.892 temperature=966.402 | | Etotal =930.076 grad(E)=98.304 E(BOND)=298.359 E(ANGL)=441.781 | | E(IMPR)=123.568 E(VDW )=18.542 E(CDIH)=23.088 E(NOE )=24.739 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1685.725 E(kin)=853.268 temperature=1064.148 | | Etotal =832.457 grad(E)=94.029 E(BOND)=256.485 E(ANGL)=409.833 | | E(IMPR)=97.321 E(VDW )=17.445 E(CDIH)=29.589 E(NOE )=21.783 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1697.521 E(kin)=768.210 temperature=958.070 | | Etotal =929.311 grad(E)=99.472 E(BOND)=325.756 E(ANGL)=411.221 | | E(IMPR)=124.788 E(VDW )=17.219 E(CDIH)=28.448 E(NOE )=21.879 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1701.593 E(kin)=830.270 temperature=1035.467 | | Etotal =871.323 grad(E)=98.232 E(BOND)=301.858 E(ANGL)=373.083 | | E(IMPR)=134.167 E(VDW )=16.825 E(CDIH)=36.317 E(NOE )=9.072 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1695.854 E(kin)=808.843 temperature=1008.745 | | Etotal =887.010 grad(E)=99.296 E(BOND)=284.992 E(ANGL)=401.337 | | E(IMPR)=129.099 E(VDW )=15.401 E(CDIH)=37.212 E(NOE )=18.970 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1727.851 E(kin)=811.472 temperature=1012.023 | | Etotal =916.378 grad(E)=102.828 E(BOND)=269.909 E(ANGL)=429.188 | | E(IMPR)=131.737 E(VDW )=15.264 E(CDIH)=38.617 E(NOE )=31.664 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1708.539 E(kin)=802.443 temperature=1000.762 | | Etotal =906.096 grad(E)=99.233 E(BOND)=280.468 E(ANGL)=422.050 | | E(IMPR)=119.393 E(VDW )=15.473 E(CDIH)=37.928 E(NOE )=30.783 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1716.000 E(kin)=786.221 temperature=980.531 | | Etotal =929.780 grad(E)=106.832 E(BOND)=287.527 E(ANGL)=409.970 | | E(IMPR)=152.256 E(VDW )=16.296 E(CDIH)=32.900 E(NOE )=30.830 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1702.745 E(kin)=814.344 temperature=1015.605 | | Etotal =888.401 grad(E)=101.948 E(BOND)=299.034 E(ANGL)=385.167 | | E(IMPR)=125.465 E(VDW )=17.622 E(CDIH)=28.367 E(NOE )=32.744 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1690.837 E(kin)=818.709 temperature=1021.048 | | Etotal =872.128 grad(E)=96.558 E(BOND)=298.248 E(ANGL)=408.097 | | E(IMPR)=92.883 E(VDW )=19.380 E(CDIH)=27.075 E(NOE )=26.444 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1684.040 E(kin)=797.161 temperature=994.175 | | Etotal =886.879 grad(E)=97.910 E(BOND)=296.882 E(ANGL)=413.917 | | E(IMPR)=118.957 E(VDW )=18.637 E(CDIH)=18.533 E(NOE )=19.954 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1695.184 E(kin)=712.962 temperature=889.167 | | Etotal =982.222 grad(E)=105.105 E(BOND)=294.254 E(ANGL)=502.600 | | E(IMPR)=118.139 E(VDW )=17.850 E(CDIH)=24.299 E(NOE )=25.079 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1697.806 E(kin)=790.414 temperature=985.761 | | Etotal =907.392 grad(E)=97.610 E(BOND)=324.217 E(ANGL)=410.047 | | E(IMPR)=101.700 E(VDW )=19.296 E(CDIH)=27.747 E(NOE )=24.384 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1723.858 E(kin)=791.891 temperature=987.602 | | Etotal =931.967 grad(E)=107.468 E(BOND)=283.751 E(ANGL)=431.348 | | E(IMPR)=143.714 E(VDW )=19.591 E(CDIH)=33.544 E(NOE )=20.018 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1727.484 E(kin)=830.911 temperature=1036.266 | | Etotal =896.574 grad(E)=97.636 E(BOND)=252.975 E(ANGL)=455.120 | | E(IMPR)=112.897 E(VDW )=19.929 E(CDIH)=36.436 E(NOE )=19.217 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1703.043 E(kin)=794.275 temperature=990.576 | | Etotal =908.768 grad(E)=99.446 E(BOND)=299.695 E(ANGL)=404.939 | | E(IMPR)=135.169 E(VDW )=21.210 E(CDIH)=28.104 E(NOE )=19.650 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1712.405 E(kin)=803.385 temperature=1001.937 | | Etotal =909.020 grad(E)=98.338 E(BOND)=269.055 E(ANGL)=452.255 | | E(IMPR)=114.463 E(VDW )=21.535 E(CDIH)=27.363 E(NOE )=24.349 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1712.878 E(kin)=800.603 temperature=998.468 | | Etotal =912.275 grad(E)=103.454 E(BOND)=304.925 E(ANGL)=394.599 | | E(IMPR)=136.135 E(VDW )=22.737 E(CDIH)=34.182 E(NOE )=19.696 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1732.422 E(kin)=792.621 temperature=988.513 | | Etotal =939.801 grad(E)=108.726 E(BOND)=296.420 E(ANGL)=464.469 | | E(IMPR)=113.996 E(VDW )=21.469 E(CDIH)=24.239 E(NOE )=19.207 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1713.842 E(kin)=791.496 temperature=987.110 | | Etotal =922.346 grad(E)=103.611 E(BOND)=320.148 E(ANGL)=408.735 | | E(IMPR)=123.263 E(VDW )=21.435 E(CDIH)=34.084 E(NOE )=14.681 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1713.382 E(kin)=763.458 temperature=952.143 | | Etotal =949.924 grad(E)=103.933 E(BOND)=338.429 E(ANGL)=409.961 | | E(IMPR)=123.190 E(VDW )=19.982 E(CDIH)=42.460 E(NOE )=15.903 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1696.878 E(kin)=792.145 temperature=987.919 | | Etotal =904.733 grad(E)=101.916 E(BOND)=307.008 E(ANGL)=404.643 | | E(IMPR)=114.242 E(VDW )=18.934 E(CDIH)=38.117 E(NOE )=21.789 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1699.413 E(kin)=810.535 temperature=1010.854 | | Etotal =888.878 grad(E)=104.372 E(BOND)=297.102 E(ANGL)=410.929 | | E(IMPR)=108.334 E(VDW )=18.446 E(CDIH)=34.500 E(NOE )=19.566 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1684.570 E(kin)=824.548 temperature=1028.330 | | Etotal =860.023 grad(E)=102.873 E(BOND)=272.564 E(ANGL)=412.065 | | E(IMPR)=104.166 E(VDW )=16.175 E(CDIH)=32.335 E(NOE )=22.718 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1696.849 E(kin)=766.167 temperature=955.521 | | Etotal =930.682 grad(E)=105.796 E(BOND)=298.128 E(ANGL)=423.589 | | E(IMPR)=138.246 E(VDW )=16.676 E(CDIH)=36.125 E(NOE )=17.917 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1697.983 E(kin)=851.909 temperature=1062.454 | | Etotal =846.074 grad(E)=100.410 E(BOND)=291.482 E(ANGL)=368.260 | | E(IMPR)=121.509 E(VDW )=16.900 E(CDIH)=32.925 E(NOE )=14.998 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1703.563 E(kin)=814.569 temperature=1015.885 | | Etotal =888.994 grad(E)=104.030 E(BOND)=307.496 E(ANGL)=396.643 | | E(IMPR)=111.833 E(VDW )=16.882 E(CDIH)=34.932 E(NOE )=21.208 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1708.674 E(kin)=798.844 temperature=996.274 | | Etotal =909.831 grad(E)=103.841 E(BOND)=300.954 E(ANGL)=403.767 | | E(IMPR)=132.138 E(VDW )=17.512 E(CDIH)=36.831 E(NOE )=18.629 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1700.909 E(kin)=757.343 temperature=944.516 | | Etotal =943.566 grad(E)=105.580 E(BOND)=305.076 E(ANGL)=425.942 | | E(IMPR)=136.111 E(VDW )=18.607 E(CDIH)=36.560 E(NOE )=21.270 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1696.095 E(kin)=813.146 temperature=1014.111 | | Etotal =882.948 grad(E)=101.284 E(BOND)=294.808 E(ANGL)=404.022 | | E(IMPR)=109.453 E(VDW )=16.740 E(CDIH)=41.012 E(NOE )=16.914 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1724.234 E(kin)=739.607 temperature=922.397 | | Etotal =984.627 grad(E)=107.776 E(BOND)=317.919 E(ANGL)=457.813 | | E(IMPR)=118.734 E(VDW )=16.834 E(CDIH)=45.389 E(NOE )=27.938 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1698.592 E(kin)=809.049 temperature=1009.001 | | Etotal =889.544 grad(E)=100.850 E(BOND)=290.503 E(ANGL)=410.511 | | E(IMPR)=115.444 E(VDW )=14.272 E(CDIH)=35.537 E(NOE )=23.276 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1699.443 E(kin)=805.512 temperature=1004.590 | | Etotal =893.931 grad(E)=102.287 E(BOND)=277.221 E(ANGL)=420.651 | | E(IMPR)=127.257 E(VDW )=13.095 E(CDIH)=37.688 E(NOE )=18.020 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1703.405 E(kin)=836.543 temperature=1043.291 | | Etotal =866.862 grad(E)=100.909 E(BOND)=272.252 E(ANGL)=408.837 | | E(IMPR)=108.105 E(VDW )=12.839 E(CDIH)=33.329 E(NOE )=31.500 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1702.288 E(kin)=849.262 temperature=1059.152 | | Etotal =853.027 grad(E)=98.226 E(BOND)=284.497 E(ANGL)=391.644 | | E(IMPR)=106.594 E(VDW )=12.586 E(CDIH)=31.969 E(NOE )=25.736 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1690.901 E(kin)=807.830 temperature=1007.481 | | Etotal =883.071 grad(E)=99.801 E(BOND)=273.558 E(ANGL)=438.610 | | E(IMPR)=110.934 E(VDW )=12.029 E(CDIH)=31.708 E(NOE )=16.232 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1684.136 E(kin)=814.674 temperature=1016.016 | | Etotal =869.462 grad(E)=99.517 E(BOND)=271.849 E(ANGL)=400.465 | | E(IMPR)=119.642 E(VDW )=11.350 E(CDIH)=31.353 E(NOE )=34.803 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1705.346 E(kin)=787.914 temperature=982.643 | | Etotal =917.432 grad(E)=105.418 E(BOND)=323.696 E(ANGL)=414.010 | | E(IMPR)=109.650 E(VDW )=11.265 E(CDIH)=28.675 E(NOE )=30.135 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1686.455 E(kin)=753.631 temperature=939.887 | | Etotal =932.824 grad(E)=104.313 E(BOND)=327.176 E(ANGL)=421.932 | | E(IMPR)=117.770 E(VDW )=11.900 E(CDIH)=34.360 E(NOE )=19.687 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1690.236 E(kin)=784.978 temperature=978.981 | | Etotal =905.259 grad(E)=104.309 E(BOND)=305.537 E(ANGL)=423.050 | | E(IMPR)=118.967 E(VDW )=12.003 E(CDIH)=28.578 E(NOE )=17.125 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1661.178 E(kin)=799.464 temperature=997.047 | | Etotal =861.715 grad(E)=97.873 E(BOND)=303.198 E(ANGL)=391.136 | | E(IMPR)=116.494 E(VDW )=12.395 E(CDIH)=21.693 E(NOE )=16.798 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1676.498 E(kin)=862.895 temperature=1076.156 | | Etotal =813.603 grad(E)=98.730 E(BOND)=261.521 E(ANGL)=385.645 | | E(IMPR)=111.886 E(VDW )=15.487 E(CDIH)=24.332 E(NOE )=14.732 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1694.611 E(kin)=822.494 temperature=1025.769 | | Etotal =872.117 grad(E)=102.367 E(BOND)=273.957 E(ANGL)=406.879 | | E(IMPR)=122.088 E(VDW )=18.551 E(CDIH)=22.365 E(NOE )=28.277 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1674.300 E(kin)=826.357 temperature=1030.587 | | Etotal =847.943 grad(E)=94.227 E(BOND)=273.572 E(ANGL)=411.074 | | E(IMPR)=99.959 E(VDW )=20.705 E(CDIH)=21.059 E(NOE )=21.574 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1701.575 E(kin)=763.356 temperature=952.015 | | Etotal =938.219 grad(E)=101.941 E(BOND)=283.976 E(ANGL)=468.914 | | E(IMPR)=110.191 E(VDW )=22.353 E(CDIH)=24.857 E(NOE )=27.928 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1698.833 E(kin)=786.841 temperature=981.305 | | Etotal =911.992 grad(E)=102.735 E(BOND)=284.919 E(ANGL)=459.067 | | E(IMPR)=101.024 E(VDW )=22.381 E(CDIH)=26.813 E(NOE )=17.788 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1683.901 E(kin)=776.744 temperature=968.712 | | Etotal =907.157 grad(E)=100.965 E(BOND)=290.650 E(ANGL)=443.501 | | E(IMPR)=108.121 E(VDW )=23.617 E(CDIH)=26.975 E(NOE )=14.294 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1688.838 E(kin)=818.487 temperature=1020.771 | | Etotal =870.352 grad(E)=95.480 E(BOND)=266.968 E(ANGL)=431.147 | | E(IMPR)=105.613 E(VDW )=22.403 E(CDIH)=23.052 E(NOE )=21.169 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1696.065 E(kin)=790.302 temperature=985.621 | | Etotal =905.763 grad(E)=101.639 E(BOND)=300.096 E(ANGL)=432.920 | | E(IMPR)=101.977 E(VDW )=21.263 E(CDIH)=23.998 E(NOE )=25.509 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1699.038 E(kin)=803.059 temperature=1001.531 | | Etotal =895.979 grad(E)=98.674 E(BOND)=241.638 E(ANGL)=489.930 | | E(IMPR)=107.338 E(VDW )=20.399 E(CDIH)=28.519 E(NOE )=8.155 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1725.756 E(kin)=771.633 temperature=962.339 | | Etotal =954.122 grad(E)=104.496 E(BOND)=323.464 E(ANGL)=436.604 | | E(IMPR)=119.341 E(VDW )=19.840 E(CDIH)=35.267 E(NOE )=19.606 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1694.311 E(kin)=820.502 temperature=1023.285 | | Etotal =873.808 grad(E)=96.705 E(BOND)=268.467 E(ANGL)=429.028 | | E(IMPR)=101.185 E(VDW )=18.816 E(CDIH)=34.275 E(NOE )=22.038 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1716.671 E(kin)=819.028 temperature=1021.447 | | Etotal =897.643 grad(E)=98.665 E(BOND)=322.943 E(ANGL)=405.424 | | E(IMPR)=96.380 E(VDW )=17.752 E(CDIH)=34.421 E(NOE )=20.723 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1737.523 E(kin)=784.591 temperature=978.499 | | Etotal =952.931 grad(E)=103.075 E(BOND)=306.047 E(ANGL)=454.454 | | E(IMPR)=116.875 E(VDW )=19.028 E(CDIH)=32.234 E(NOE )=24.293 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1726.409 E(kin)=844.608 temperature=1053.348 | | Etotal =881.801 grad(E)=98.682 E(BOND)=291.457 E(ANGL)=426.466 | | E(IMPR)=88.215 E(VDW )=17.953 E(CDIH)=34.035 E(NOE )=23.675 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1745.221 E(kin)=774.673 temperature=966.129 | | Etotal =970.548 grad(E)=106.030 E(BOND)=319.735 E(ANGL)=471.616 | | E(IMPR)=112.584 E(VDW )=18.689 E(CDIH)=27.510 E(NOE )=20.414 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1722.207 E(kin)=770.350 temperature=960.738 | | Etotal =951.858 grad(E)=99.718 E(BOND)=304.872 E(ANGL)=433.001 | | E(IMPR)=128.281 E(VDW )=20.236 E(CDIH)=35.441 E(NOE )=30.026 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1694.200 E(kin)=857.826 temperature=1069.833 | | Etotal =836.374 grad(E)=96.255 E(BOND)=293.262 E(ANGL)=379.231 | | E(IMPR)=98.642 E(VDW )=19.120 E(CDIH)=26.648 E(NOE )=19.471 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1715.679 E(kin)=839.019 temperature=1046.378 | | Etotal =876.660 grad(E)=100.595 E(BOND)=291.851 E(ANGL)=425.408 | | E(IMPR)=95.691 E(VDW )=19.161 E(CDIH)=24.866 E(NOE )=19.683 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1683.955 E(kin)=785.107 temperature=979.142 | | Etotal =898.847 grad(E)=101.540 E(BOND)=287.551 E(ANGL)=467.501 | | E(IMPR)=81.758 E(VDW )=20.425 E(CDIH)=23.755 E(NOE )=17.858 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1701.888 E(kin)=784.372 temperature=978.226 | | Etotal =917.515 grad(E)=101.743 E(BOND)=311.803 E(ANGL)=445.436 | | E(IMPR)=92.382 E(VDW )=20.389 E(CDIH)=32.333 E(NOE )=15.171 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1700.080 E(kin)=809.717 temperature=1009.834 | | Etotal =890.363 grad(E)=98.189 E(BOND)=303.799 E(ANGL)=418.483 | | E(IMPR)=98.932 E(VDW )=20.955 E(CDIH)=33.056 E(NOE )=15.138 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1690.991 E(kin)=760.743 temperature=948.757 | | Etotal =930.248 grad(E)=99.188 E(BOND)=316.455 E(ANGL)=424.416 | | E(IMPR)=117.880 E(VDW )=21.742 E(CDIH)=26.755 E(NOE )=23.001 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1697.999 E(kin)=781.127 temperature=974.178 | | Etotal =916.872 grad(E)=100.381 E(BOND)=308.066 E(ANGL)=428.017 | | E(IMPR)=112.087 E(VDW )=22.703 E(CDIH)=28.259 E(NOE )=17.740 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1697.854 E(kin)=772.371 temperature=963.258 | | Etotal =925.483 grad(E)=100.445 E(BOND)=312.032 E(ANGL)=422.283 | | E(IMPR)=124.416 E(VDW )=22.957 E(CDIH)=28.645 E(NOE )=15.149 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1702.841 E(kin)=827.553 temperature=1032.078 | | Etotal =875.288 grad(E)=100.559 E(BOND)=310.298 E(ANGL)=383.026 | | E(IMPR)=101.426 E(VDW )=21.543 E(CDIH)=35.885 E(NOE )=23.111 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1718.821 E(kin)=837.176 temperature=1044.079 | | Etotal =881.645 grad(E)=96.328 E(BOND)=301.129 E(ANGL)=378.527 | | E(IMPR)=127.343 E(VDW )=22.052 E(CDIH)=38.926 E(NOE )=13.668 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3294.520 E(kin)=763.599 temperature=952.319 | | Etotal =2530.921 grad(E)=133.399 E(BOND)=307.766 E(ANGL)=466.020 | | E(IMPR)=112.493 E(VDW )=16.436 E(CDIH)=1605.829 E(NOE )=22.376 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1491.025 E(kin)=733.890 temperature=915.267 | | Etotal =757.135 grad(E)=77.371 E(BOND)=205.566 E(ANGL)=379.770 | | E(IMPR)=72.357 E(VDW )=12.703 E(CDIH)=13.046 E(NOE )=73.692 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963439 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1495.408 E(kin)=733.890 temperature=915.267 | | Etotal =761.518 grad(E)=77.373 E(BOND)=205.566 E(ANGL)=379.770 | | E(IMPR)=72.357 E(VDW )=17.087 E(CDIH)=13.046 E(NOE )=73.692 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1530.337 E(kin)=681.609 temperature=850.066 | | Etotal =848.727 grad(E)=80.568 E(BOND)=237.464 E(ANGL)=368.967 | | E(IMPR)=93.573 E(VDW )=19.965 E(CDIH)=49.808 E(NOE )=78.949 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.944517 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1537.345 E(kin)=681.609 temperature=850.066 | | Etotal =855.735 grad(E)=80.568 E(BOND)=237.464 E(ANGL)=368.967 | | E(IMPR)=93.573 E(VDW )=26.974 E(CDIH)=49.808 E(NOE )=78.949 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1492.640 E(kin)=705.583 temperature=879.965 | | Etotal =787.056 grad(E)=76.716 E(BOND)=186.152 E(ANGL)=333.778 | | E(IMPR)=109.964 E(VDW )=23.724 E(CDIH)=44.953 E(NOE )=88.485 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03525 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1500.656 E(kin)=705.583 temperature=879.965 | | Etotal =795.073 grad(E)=76.714 E(BOND)=186.152 E(ANGL)=333.778 | | E(IMPR)=109.964 E(VDW )=31.741 E(CDIH)=44.953 E(NOE )=88.485 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1398.423 E(kin)=642.271 temperature=801.005 | | Etotal =756.152 grad(E)=80.573 E(BOND)=215.561 E(ANGL)=309.309 | | E(IMPR)=95.174 E(VDW )=31.829 E(CDIH)=25.638 E(NOE )=78.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00126 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1409.292 E(kin)=642.271 temperature=801.005 | | Etotal =767.021 grad(E)=80.577 E(BOND)=215.561 E(ANGL)=309.309 | | E(IMPR)=95.174 E(VDW )=42.697 E(CDIH)=25.638 E(NOE )=78.641 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1299.054 E(kin)=567.272 temperature=707.470 | | Etotal =731.783 grad(E)=79.043 E(BOND)=216.859 E(ANGL)=286.703 | | E(IMPR)=99.604 E(VDW )=27.375 E(CDIH)=32.897 E(NOE )=68.344 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.943293 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1307.907 E(kin)=567.272 temperature=707.470 | | Etotal =740.635 grad(E)=79.050 E(BOND)=216.859 E(ANGL)=286.703 | | E(IMPR)=99.604 E(VDW )=36.228 E(CDIH)=32.897 E(NOE )=68.344 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1225.891 E(kin)=533.809 temperature=665.737 | | Etotal =692.082 grad(E)=76.639 E(BOND)=174.666 E(ANGL)=324.062 | | E(IMPR)=70.483 E(VDW )=30.105 E(CDIH)=35.199 E(NOE )=57.566 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.951053 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1235.267 E(kin)=533.809 temperature=665.737 | | Etotal =701.458 grad(E)=76.638 E(BOND)=174.666 E(ANGL)=324.062 | | E(IMPR)=70.483 E(VDW )=39.481 E(CDIH)=35.199 E(NOE )=57.566 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1160.038 E(kin)=515.540 temperature=642.953 | | Etotal =644.499 grad(E)=73.501 E(BOND)=153.305 E(ANGL)=279.083 | | E(IMPR)=71.955 E(VDW )=27.117 E(CDIH)=26.246 E(NOE )=86.793 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989158 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1168.043 E(kin)=515.540 temperature=642.953 | | Etotal =652.504 grad(E)=73.510 E(BOND)=153.305 E(ANGL)=279.083 | | E(IMPR)=71.955 E(VDW )=35.121 E(CDIH)=26.246 E(NOE )=86.793 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1088.803 E(kin)=505.384 temperature=630.287 | | Etotal =583.418 grad(E)=67.818 E(BOND)=153.758 E(ANGL)=222.345 | | E(IMPR)=68.043 E(VDW )=38.422 E(CDIH)=44.502 E(NOE )=56.348 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05048 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1100.306 E(kin)=505.384 temperature=630.287 | | Etotal =594.922 grad(E)=67.821 E(BOND)=153.758 E(ANGL)=222.345 | | E(IMPR)=68.043 E(VDW )=49.926 E(CDIH)=44.502 E(NOE )=56.348 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=986.775 E(kin)=438.975 temperature=547.465 | | Etotal =547.800 grad(E)=66.468 E(BOND)=158.791 E(ANGL)=212.132 | | E(IMPR)=45.745 E(VDW )=27.184 E(CDIH)=6.167 E(NOE )=97.782 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995391 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=994.008 E(kin)=438.975 temperature=547.465 | | Etotal =555.033 grad(E)=66.465 E(BOND)=158.791 E(ANGL)=212.132 | | E(IMPR)=45.745 E(VDW )=34.417 E(CDIH)=6.167 E(NOE )=97.782 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=921.527 E(kin)=402.316 temperature=501.746 | | Etotal =519.211 grad(E)=65.581 E(BOND)=142.348 E(ANGL)=202.594 | | E(IMPR)=41.738 E(VDW )=27.480 E(CDIH)=12.252 E(NOE )=92.800 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00349 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=927.553 E(kin)=402.316 temperature=501.746 | | Etotal =525.237 grad(E)=65.594 E(BOND)=142.348 E(ANGL)=202.594 | | E(IMPR)=41.738 E(VDW )=33.505 E(CDIH)=12.252 E(NOE )=92.800 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=845.611 E(kin)=344.155 temperature=429.211 | | Etotal =501.457 grad(E)=64.258 E(BOND)=126.819 E(ANGL)=211.558 | | E(IMPR)=45.183 E(VDW )=23.863 E(CDIH)=37.623 E(NOE )=56.410 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.953802 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=850.447 E(kin)=344.155 temperature=429.211 | | Etotal =506.292 grad(E)=64.262 E(BOND)=126.819 E(ANGL)=211.558 | | E(IMPR)=45.183 E(VDW )=28.698 E(CDIH)=37.623 E(NOE )=56.410 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=752.855 E(kin)=314.218 temperature=391.875 | | Etotal =438.637 grad(E)=58.600 E(BOND)=95.260 E(ANGL)=183.848 | | E(IMPR)=40.839 E(VDW )=39.373 E(CDIH)=33.707 E(NOE )=45.610 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979687 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=761.866 E(kin)=314.218 temperature=391.875 | | Etotal =447.649 grad(E)=58.592 E(BOND)=95.260 E(ANGL)=183.848 | | E(IMPR)=40.839 E(VDW )=48.384 E(CDIH)=33.707 E(NOE )=45.610 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=666.164 E(kin)=284.194 temperature=354.431 | | Etotal =381.971 grad(E)=55.688 E(BOND)=85.887 E(ANGL)=162.727 | | E(IMPR)=38.035 E(VDW )=19.467 E(CDIH)=18.333 E(NOE )=57.520 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01266 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=667.985 E(kin)=284.194 temperature=354.431 | | Etotal =383.791 grad(E)=55.713 E(BOND)=85.887 E(ANGL)=162.727 | | E(IMPR)=38.035 E(VDW )=21.288 E(CDIH)=18.333 E(NOE )=57.520 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=587.756 E(kin)=237.119 temperature=295.722 | | Etotal =350.637 grad(E)=55.412 E(BOND)=85.978 E(ANGL)=141.328 | | E(IMPR)=27.437 E(VDW )=18.344 E(CDIH)=13.108 E(NOE )=64.442 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985740 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=590.202 E(kin)=237.119 temperature=295.722 | | Etotal =353.083 grad(E)=55.412 E(BOND)=85.978 E(ANGL)=141.328 | | E(IMPR)=27.437 E(VDW )=20.791 E(CDIH)=13.108 E(NOE )=64.442 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=525.312 E(kin)=191.648 temperature=239.013 | | Etotal =333.665 grad(E)=54.789 E(BOND)=80.298 E(ANGL)=133.393 | | E(IMPR)=31.920 E(VDW )=14.138 E(CDIH)=11.060 E(NOE )=62.855 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956050 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=525.086 E(kin)=191.648 temperature=239.013 | | Etotal =333.439 grad(E)=54.813 E(BOND)=80.298 E(ANGL)=133.393 | | E(IMPR)=31.920 E(VDW )=13.912 E(CDIH)=11.060 E(NOE )=62.855 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=428.046 E(kin)=166.960 temperature=208.223 | | Etotal =261.086 grad(E)=44.366 E(BOND)=61.917 E(ANGL)=90.144 | | E(IMPR)=18.915 E(VDW )=12.554 E(CDIH)=10.925 E(NOE )=66.630 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04112 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=428.131 E(kin)=166.960 temperature=208.223 | | Etotal =261.171 grad(E)=44.393 E(BOND)=61.917 E(ANGL)=90.144 | | E(IMPR)=18.915 E(VDW )=12.640 E(CDIH)=10.925 E(NOE )=66.630 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=349.282 E(kin)=122.651 temperature=152.963 | | Etotal =226.632 grad(E)=41.346 E(BOND)=44.307 E(ANGL)=78.517 | | E(IMPR)=18.188 E(VDW )=6.173 E(CDIH)=14.319 E(NOE )=65.127 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01975 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=347.737 E(kin)=122.651 temperature=152.963 | | Etotal =225.086 grad(E)=41.324 E(BOND)=44.307 E(ANGL)=78.517 | | E(IMPR)=18.188 E(VDW )=4.627 E(CDIH)=14.319 E(NOE )=65.127 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=261.377 E(kin)=78.718 temperature=98.172 | | Etotal =182.660 grad(E)=33.590 E(BOND)=32.710 E(ANGL)=58.362 | | E(IMPR)=15.773 E(VDW )=3.032 E(CDIH)=11.647 E(NOE )=61.136 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981722 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =129.507 grad(E)=3.092 E(BOND)=5.503 E(ANGL)=20.867 | | E(IMPR)=4.614 E(VDW )=26.108 E(CDIH)=11.613 E(NOE )=60.802 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =123.079 grad(E)=1.757 E(BOND)=4.841 E(ANGL)=20.310 | | E(IMPR)=3.748 E(VDW )=21.378 E(CDIH)=10.024 E(NOE )=62.778 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =120.152 grad(E)=1.780 E(BOND)=4.364 E(ANGL)=20.151 | | E(IMPR)=3.391 E(VDW )=19.028 E(CDIH)=9.783 E(NOE )=63.434 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =118.264 grad(E)=1.202 E(BOND)=4.046 E(ANGL)=20.090 | | E(IMPR)=3.241 E(VDW )=18.357 E(CDIH)=10.343 E(NOE )=62.187 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =117.055 grad(E)=1.241 E(BOND)=4.008 E(ANGL)=19.416 | | E(IMPR)=3.169 E(VDW )=18.235 E(CDIH)=10.773 E(NOE )=61.454 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =116.142 grad(E)=0.897 E(BOND)=4.096 E(ANGL)=18.616 | | E(IMPR)=3.183 E(VDW )=18.218 E(CDIH)=10.604 E(NOE )=61.426 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =115.572 grad(E)=0.902 E(BOND)=4.076 E(ANGL)=18.511 | | E(IMPR)=3.105 E(VDW )=18.176 E(CDIH)=10.361 E(NOE )=61.343 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =114.987 grad(E)=0.734 E(BOND)=3.871 E(ANGL)=18.527 | | E(IMPR)=3.219 E(VDW )=17.972 E(CDIH)=10.564 E(NOE )=60.835 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =114.424 grad(E)=0.851 E(BOND)=3.784 E(ANGL)=18.774 | | E(IMPR)=3.258 E(VDW )=17.688 E(CDIH)=10.700 E(NOE )=60.221 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =113.850 grad(E)=0.549 E(BOND)=3.834 E(ANGL)=18.970 | | E(IMPR)=3.205 E(VDW )=17.272 E(CDIH)=10.937 E(NOE )=59.630 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =113.444 grad(E)=0.625 E(BOND)=3.787 E(ANGL)=18.793 | | E(IMPR)=3.320 E(VDW )=17.138 E(CDIH)=11.158 E(NOE )=59.248 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =113.031 grad(E)=0.830 E(BOND)=3.837 E(ANGL)=18.728 | | E(IMPR)=3.329 E(VDW )=17.355 E(CDIH)=11.067 E(NOE )=58.715 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =112.634 grad(E)=0.716 E(BOND)=3.929 E(ANGL)=18.824 | | E(IMPR)=3.285 E(VDW )=17.428 E(CDIH)=11.106 E(NOE )=58.062 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =112.317 grad(E)=0.579 E(BOND)=3.823 E(ANGL)=18.700 | | E(IMPR)=3.340 E(VDW )=17.258 E(CDIH)=11.305 E(NOE )=57.891 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =111.991 grad(E)=0.635 E(BOND)=3.743 E(ANGL)=18.807 | | E(IMPR)=3.320 E(VDW )=17.223 E(CDIH)=11.100 E(NOE )=57.798 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =111.636 grad(E)=0.439 E(BOND)=3.660 E(ANGL)=18.476 | | E(IMPR)=3.218 E(VDW )=17.360 E(CDIH)=10.858 E(NOE )=58.063 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.359 grad(E)=0.451 E(BOND)=3.612 E(ANGL)=18.305 | | E(IMPR)=3.323 E(VDW )=17.133 E(CDIH)=11.076 E(NOE )=57.909 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =111.207 grad(E)=0.457 E(BOND)=3.594 E(ANGL)=18.131 | | E(IMPR)=3.357 E(VDW )=17.101 E(CDIH)=11.357 E(NOE )=57.667 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =111.103 grad(E)=0.344 E(BOND)=3.624 E(ANGL)=18.403 | | E(IMPR)=3.330 E(VDW )=17.130 E(CDIH)=11.430 E(NOE )=57.185 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =110.999 grad(E)=0.292 E(BOND)=3.500 E(ANGL)=18.674 | | E(IMPR)=3.335 E(VDW )=17.061 E(CDIH)=11.439 E(NOE )=56.989 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =110.892 grad(E)=0.320 E(BOND)=3.457 E(ANGL)=18.792 | | E(IMPR)=3.376 E(VDW )=17.042 E(CDIH)=11.296 E(NOE )=56.929 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.790 grad(E)=0.407 E(BOND)=3.516 E(ANGL)=18.508 | | E(IMPR)=3.336 E(VDW )=16.967 E(CDIH)=11.410 E(NOE )=57.053 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =110.694 grad(E)=0.312 E(BOND)=3.503 E(ANGL)=18.324 | | E(IMPR)=3.384 E(VDW )=16.929 E(CDIH)=11.578 E(NOE )=56.976 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.596 grad(E)=0.446 E(BOND)=3.640 E(ANGL)=18.130 | | E(IMPR)=3.338 E(VDW )=16.720 E(CDIH)=11.731 E(NOE )=57.036 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.491 grad(E)=0.392 E(BOND)=3.646 E(ANGL)=18.028 | | E(IMPR)=3.337 E(VDW )=16.598 E(CDIH)=11.697 E(NOE )=57.184 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.378 grad(E)=0.468 E(BOND)=3.535 E(ANGL)=18.031 | | E(IMPR)=3.270 E(VDW )=16.481 E(CDIH)=11.549 E(NOE )=57.512 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0001 ----------------------- | Etotal =110.291 grad(E)=0.282 E(BOND)=3.449 E(ANGL)=18.189 | | E(IMPR)=3.255 E(VDW )=16.555 E(CDIH)=11.326 E(NOE )=57.517 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.210 grad(E)=0.385 E(BOND)=3.441 E(ANGL)=18.234 | | E(IMPR)=3.278 E(VDW )=16.573 E(CDIH)=11.416 E(NOE )=57.268 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =110.122 grad(E)=0.351 E(BOND)=3.498 E(ANGL)=18.158 | | E(IMPR)=3.317 E(VDW )=16.578 E(CDIH)=11.487 E(NOE )=57.084 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.046 grad(E)=0.280 E(BOND)=3.491 E(ANGL)=18.083 | | E(IMPR)=3.248 E(VDW )=16.583 E(CDIH)=11.406 E(NOE )=57.234 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =109.988 grad(E)=0.278 E(BOND)=3.546 E(ANGL)=18.018 | | E(IMPR)=3.261 E(VDW )=16.400 E(CDIH)=11.339 E(NOE )=57.424 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.933 grad(E)=0.297 E(BOND)=3.562 E(ANGL)=17.895 | | E(IMPR)=3.290 E(VDW )=16.313 E(CDIH)=11.367 E(NOE )=57.505 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =109.860 grad(E)=0.306 E(BOND)=3.544 E(ANGL)=17.906 | | E(IMPR)=3.256 E(VDW )=16.140 E(CDIH)=11.360 E(NOE )=57.654 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =109.781 grad(E)=0.261 E(BOND)=3.550 E(ANGL)=17.850 | | E(IMPR)=3.193 E(VDW )=16.079 E(CDIH)=11.501 E(NOE )=57.608 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0001 ----------------------- | Etotal =109.708 grad(E)=0.329 E(BOND)=3.606 E(ANGL)=17.857 | | E(IMPR)=3.270 E(VDW )=16.018 E(CDIH)=11.574 E(NOE )=57.383 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =109.634 grad(E)=0.261 E(BOND)=3.578 E(ANGL)=17.759 | | E(IMPR)=3.248 E(VDW )=15.907 E(CDIH)=11.462 E(NOE )=57.680 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =109.576 grad(E)=0.282 E(BOND)=3.595 E(ANGL)=17.828 | | E(IMPR)=3.222 E(VDW )=15.790 E(CDIH)=11.369 E(NOE )=57.773 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.523 grad(E)=0.234 E(BOND)=3.589 E(ANGL)=17.738 | | E(IMPR)=3.228 E(VDW )=15.658 E(CDIH)=11.527 E(NOE )=57.783 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =109.460 grad(E)=0.371 E(BOND)=3.548 E(ANGL)=17.658 | | E(IMPR)=3.203 E(VDW )=15.706 E(CDIH)=11.510 E(NOE )=57.836 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.360 grad(E)=0.320 E(BOND)=3.595 E(ANGL)=17.568 | | E(IMPR)=3.150 E(VDW )=15.619 E(CDIH)=11.578 E(NOE )=57.850 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.098 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.098 E(NOE)= 42.379 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.845108E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.291 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.774 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.805 Energy= 0.037 C= 1.000 Equil= -31.762 Delta= -10.957 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.814 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.81392 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.363558E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.482 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.482232 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.380 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.380315 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_37.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_37.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 38.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.112271523E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00312 -0.22242 0.04494 ang. mom. [amu A/ps] : -14554.95706 90361.33666 -18200.48773 kin. ener. [Kcal/mol] : 1.65558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1581.274 E(kin)=801.746 temperature=999.893 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1929.054 E(kin)=769.251 temperature=959.367 | | Etotal =1159.803 grad(E)=59.348 E(BOND)=274.580 E(ANGL)=358.151 | | E(IMPR)=85.391 E(VDW )=11.920 E(CDIH)=144.216 E(NOE )=285.545 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1882.119 E(kin)=827.821 temperature=1032.413 | | Etotal =1054.297 grad(E)=57.225 E(BOND)=223.211 E(ANGL)=339.991 | | E(IMPR)=87.322 E(VDW )=14.869 E(CDIH)=111.392 E(NOE )=277.511 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1828.243 E(kin)=846.025 temperature=1055.116 | | Etotal =982.218 grad(E)=56.479 E(BOND)=210.100 E(ANGL)=309.665 | | E(IMPR)=106.687 E(VDW )=17.156 E(CDIH)=109.113 E(NOE )=229.497 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1760.051 E(kin)=770.304 temperature=960.681 | | Etotal =989.747 grad(E)=57.950 E(BOND)=232.948 E(ANGL)=394.225 | | E(IMPR)=88.267 E(VDW )=21.325 E(CDIH)=81.804 E(NOE )=171.178 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1818.803 E(kin)=809.481 temperature=1009.541 | | Etotal =1009.322 grad(E)=57.191 E(BOND)=209.588 E(ANGL)=441.673 | | E(IMPR)=85.783 E(VDW )=21.576 E(CDIH)=84.369 E(NOE )=166.332 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1733.369 E(kin)=829.827 temperature=1034.914 | | Etotal =903.542 grad(E)=54.131 E(BOND)=183.457 E(ANGL)=374.352 | | E(IMPR)=108.545 E(VDW )=23.954 E(CDIH)=77.762 E(NOE )=135.472 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1674.608 E(kin)=828.918 temperature=1033.780 | | Etotal =845.690 grad(E)=56.633 E(BOND)=208.334 E(ANGL)=306.373 | | E(IMPR)=89.759 E(VDW )=21.717 E(CDIH)=105.361 E(NOE )=114.147 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1693.069 E(kin)=811.220 temperature=1011.708 | | Etotal =881.849 grad(E)=56.023 E(BOND)=209.702 E(ANGL)=322.964 | | E(IMPR)=71.676 E(VDW )=16.606 E(CDIH)=127.504 E(NOE )=133.398 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1656.941 E(kin)=807.859 temperature=1007.517 | | Etotal =849.082 grad(E)=52.838 E(BOND)=191.620 E(ANGL)=318.122 | | E(IMPR)=72.731 E(VDW )=14.411 E(CDIH)=113.177 E(NOE )=139.020 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1778.801 E(kin)=765.033 temperature=954.107 | | Etotal =1013.768 grad(E)=58.404 E(BOND)=241.485 E(ANGL)=378.525 | | E(IMPR)=94.340 E(VDW )=14.971 E(CDIH)=126.129 E(NOE )=158.318 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1734.391 E(kin)=789.743 temperature=984.924 | | Etotal =944.648 grad(E)=58.573 E(BOND)=216.129 E(ANGL)=349.241 | | E(IMPR)=103.807 E(VDW )=19.158 E(CDIH)=108.349 E(NOE )=147.965 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1643.739 E(kin)=870.128 temperature=1085.175 | | Etotal =773.611 grad(E)=54.460 E(BOND)=184.325 E(ANGL)=339.614 | | E(IMPR)=73.231 E(VDW )=19.354 E(CDIH)=84.132 E(NOE )=72.956 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1571.830 E(kin)=806.307 temperature=1005.581 | | Etotal =765.523 grad(E)=54.081 E(BOND)=194.803 E(ANGL)=355.814 | | E(IMPR)=85.636 E(VDW )=22.176 E(CDIH)=40.122 E(NOE )=66.973 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1577.843 E(kin)=756.051 temperature=942.905 | | Etotal =821.792 grad(E)=55.527 E(BOND)=203.258 E(ANGL)=371.265 | | E(IMPR)=131.436 E(VDW )=20.625 E(CDIH)=37.002 E(NOE )=58.207 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1565.963 E(kin)=814.736 temperature=1016.094 | | Etotal =751.227 grad(E)=53.391 E(BOND)=186.600 E(ANGL)=338.392 | | E(IMPR)=105.710 E(VDW )=21.297 E(CDIH)=32.764 E(NOE )=66.464 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1485.409 E(kin)=764.336 temperature=953.237 | | Etotal =721.074 grad(E)=54.329 E(BOND)=180.535 E(ANGL)=376.214 | | E(IMPR)=88.634 E(VDW )=23.727 E(CDIH)=36.131 E(NOE )=15.832 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1544.209 E(kin)=818.502 temperature=1020.791 | | Etotal =725.707 grad(E)=53.642 E(BOND)=186.662 E(ANGL)=363.801 | | E(IMPR)=85.157 E(VDW )=30.039 E(CDIH)=43.019 E(NOE )=17.029 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1561.477 E(kin)=819.091 temperature=1021.525 | | Etotal =742.386 grad(E)=53.901 E(BOND)=197.903 E(ANGL)=367.202 | | E(IMPR)=91.098 E(VDW )=35.896 E(CDIH)=27.099 E(NOE )=23.188 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1553.975 E(kin)=784.422 temperature=978.287 | | Etotal =769.554 grad(E)=55.983 E(BOND)=219.670 E(ANGL)=348.706 | | E(IMPR)=117.998 E(VDW )=42.105 E(CDIH)=32.896 E(NOE )=8.179 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1599.724 E(kin)=812.194 temperature=1012.923 | | Etotal =787.530 grad(E)=54.348 E(BOND)=187.334 E(ANGL)=371.421 | | E(IMPR)=107.352 E(VDW )=39.422 E(CDIH)=30.176 E(NOE )=51.826 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1613.364 E(kin)=753.487 temperature=939.707 | | Etotal =859.877 grad(E)=57.481 E(BOND)=215.260 E(ANGL)=411.732 | | E(IMPR)=110.843 E(VDW )=45.518 E(CDIH)=38.355 E(NOE )=38.170 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1612.287 E(kin)=817.594 temperature=1019.658 | | Etotal =794.693 grad(E)=55.918 E(BOND)=212.691 E(ANGL)=361.353 | | E(IMPR)=83.269 E(VDW )=45.304 E(CDIH)=42.546 E(NOE )=49.530 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1668.832 E(kin)=835.864 temperature=1042.443 | | Etotal =832.969 grad(E)=53.487 E(BOND)=187.628 E(ANGL)=400.039 | | E(IMPR)=101.853 E(VDW )=44.284 E(CDIH)=60.911 E(NOE )=38.253 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1637.883 E(kin)=811.398 temperature=1011.931 | | Etotal =826.485 grad(E)=58.936 E(BOND)=211.184 E(ANGL)=400.953 | | E(IMPR)=87.282 E(VDW )=43.865 E(CDIH)=52.453 E(NOE )=30.748 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1619.738 E(kin)=792.357 temperature=988.183 | | Etotal =827.381 grad(E)=57.213 E(BOND)=220.183 E(ANGL)=407.866 | | E(IMPR)=71.303 E(VDW )=42.520 E(CDIH)=36.220 E(NOE )=49.289 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1614.459 E(kin)=827.635 temperature=1032.181 | | Etotal =786.823 grad(E)=53.142 E(BOND)=205.161 E(ANGL)=383.348 | | E(IMPR)=91.560 E(VDW )=43.006 E(CDIH)=31.826 E(NOE )=31.922 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1616.515 E(kin)=809.454 temperature=1009.506 | | Etotal =807.061 grad(E)=58.480 E(BOND)=230.085 E(ANGL)=390.393 | | E(IMPR)=65.687 E(VDW )=41.692 E(CDIH)=38.548 E(NOE )=40.656 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1632.499 E(kin)=811.820 temperature=1012.458 | | Etotal =820.679 grad(E)=55.037 E(BOND)=228.480 E(ANGL)=363.983 | | E(IMPR)=92.579 E(VDW )=36.707 E(CDIH)=50.445 E(NOE )=48.485 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1535.731 E(kin)=841.761 temperature=1049.798 | | Etotal =693.970 grad(E)=53.116 E(BOND)=213.326 E(ANGL)=325.368 | | E(IMPR)=67.544 E(VDW )=32.225 E(CDIH)=41.076 E(NOE )=14.432 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1522.480 E(kin)=809.057 temperature=1009.011 | | Etotal =713.424 grad(E)=55.556 E(BOND)=195.821 E(ANGL)=334.532 | | E(IMPR)=81.808 E(VDW )=30.274 E(CDIH)=51.208 E(NOE )=19.781 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1558.510 E(kin)=801.838 temperature=1000.008 | | Etotal =756.673 grad(E)=55.833 E(BOND)=202.126 E(ANGL)=381.448 | | E(IMPR)=91.277 E(VDW )=27.493 E(CDIH)=34.110 E(NOE )=20.218 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1536.724 E(kin)=822.923 temperature=1026.305 | | Etotal =713.801 grad(E)=56.356 E(BOND)=214.051 E(ANGL)=349.408 | | E(IMPR)=80.566 E(VDW )=25.823 E(CDIH)=33.598 E(NOE )=10.355 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1542.007 E(kin)=765.072 temperature=954.155 | | Etotal =776.935 grad(E)=58.239 E(BOND)=231.751 E(ANGL)=351.518 | | E(IMPR)=98.283 E(VDW )=26.614 E(CDIH)=42.101 E(NOE )=26.668 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1531.840 E(kin)=835.348 temperature=1041.800 | | Etotal =696.492 grad(E)=54.913 E(BOND)=190.443 E(ANGL)=337.862 | | E(IMPR)=70.086 E(VDW )=26.856 E(CDIH)=38.504 E(NOE )=32.740 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1546.487 E(kin)=842.662 temperature=1050.921 | | Etotal =703.825 grad(E)=53.809 E(BOND)=203.232 E(ANGL)=332.386 | | E(IMPR)=91.401 E(VDW )=24.803 E(CDIH)=34.892 E(NOE )=17.111 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1561.455 E(kin)=777.028 temperature=969.067 | | Etotal =784.427 grad(E)=58.703 E(BOND)=217.021 E(ANGL)=396.479 | | E(IMPR)=88.081 E(VDW )=22.000 E(CDIH)=38.740 E(NOE )=22.106 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1594.176 E(kin)=797.458 temperature=994.545 | | Etotal =796.719 grad(E)=59.615 E(BOND)=230.997 E(ANGL)=386.353 | | E(IMPR)=94.878 E(VDW )=20.492 E(CDIH)=34.460 E(NOE )=29.539 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1563.980 E(kin)=810.552 temperature=1010.876 | | Etotal =753.428 grad(E)=59.115 E(BOND)=208.617 E(ANGL)=379.240 | | E(IMPR)=66.998 E(VDW )=22.146 E(CDIH)=48.310 E(NOE )=28.117 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1545.495 E(kin)=780.921 temperature=973.922 | | Etotal =764.573 grad(E)=57.258 E(BOND)=217.340 E(ANGL)=357.442 | | E(IMPR)=85.659 E(VDW )=21.813 E(CDIH)=49.418 E(NOE )=32.901 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1518.233 E(kin)=790.363 temperature=985.697 | | Etotal =727.870 grad(E)=59.192 E(BOND)=207.458 E(ANGL)=340.868 | | E(IMPR)=83.641 E(VDW )=23.323 E(CDIH)=42.708 E(NOE )=29.872 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1540.302 E(kin)=795.635 temperature=992.272 | | Etotal =744.667 grad(E)=57.334 E(BOND)=225.519 E(ANGL)=363.427 | | E(IMPR)=85.569 E(VDW )=22.956 E(CDIH)=30.914 E(NOE )=16.281 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1609.217 E(kin)=822.691 temperature=1026.015 | | Etotal =786.526 grad(E)=58.552 E(BOND)=238.774 E(ANGL)=361.983 | | E(IMPR)=88.229 E(VDW )=24.820 E(CDIH)=37.315 E(NOE )=35.405 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1583.547 E(kin)=770.650 temperature=961.112 | | Etotal =812.898 grad(E)=59.108 E(BOND)=275.918 E(ANGL)=356.548 | | E(IMPR)=72.596 E(VDW )=28.120 E(CDIH)=49.468 E(NOE )=30.247 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1596.154 E(kin)=794.155 temperature=990.426 | | Etotal =802.000 grad(E)=61.478 E(BOND)=228.078 E(ANGL)=394.690 | | E(IMPR)=77.120 E(VDW )=32.261 E(CDIH)=51.987 E(NOE )=17.864 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1603.849 E(kin)=807.304 temperature=1006.825 | | Etotal =796.545 grad(E)=58.835 E(BOND)=233.480 E(ANGL)=373.562 | | E(IMPR)=77.089 E(VDW )=34.039 E(CDIH)=41.940 E(NOE )=36.437 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1562.348 E(kin)=779.350 temperature=971.963 | | Etotal =782.997 grad(E)=60.701 E(BOND)=259.605 E(ANGL)=338.143 | | E(IMPR)=75.104 E(VDW )=34.344 E(CDIH)=45.294 E(NOE )=30.507 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1560.071 E(kin)=798.890 temperature=996.331 | | Etotal =761.182 grad(E)=60.964 E(BOND)=231.959 E(ANGL)=344.638 | | E(IMPR)=81.843 E(VDW )=36.431 E(CDIH)=29.209 E(NOE )=37.102 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1564.712 E(kin)=845.929 temperature=1054.996 | | Etotal =718.782 grad(E)=57.274 E(BOND)=239.328 E(ANGL)=306.491 | | E(IMPR)=77.935 E(VDW )=41.693 E(CDIH)=26.586 E(NOE )=26.749 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1639.908 E(kin)=787.274 temperature=981.845 | | Etotal =852.633 grad(E)=62.121 E(BOND)=235.207 E(ANGL)=394.886 | | E(IMPR)=94.073 E(VDW )=46.168 E(CDIH)=35.209 E(NOE )=47.090 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1595.047 E(kin)=818.128 temperature=1020.324 | | Etotal =776.919 grad(E)=61.409 E(BOND)=204.551 E(ANGL)=407.487 | | E(IMPR)=71.551 E(VDW )=45.267 E(CDIH)=24.026 E(NOE )=24.037 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1582.448 E(kin)=783.975 temperature=977.730 | | Etotal =798.473 grad(E)=59.906 E(BOND)=256.692 E(ANGL)=369.193 | | E(IMPR)=89.888 E(VDW )=42.629 E(CDIH)=18.308 E(NOE )=21.764 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1583.380 E(kin)=802.652 temperature=1001.023 | | Etotal =780.729 grad(E)=59.601 E(BOND)=228.468 E(ANGL)=381.551 | | E(IMPR)=88.559 E(VDW )=37.281 E(CDIH)=23.221 E(NOE )=21.649 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1559.599 E(kin)=809.848 temperature=1009.998 | | Etotal =749.751 grad(E)=59.533 E(BOND)=222.464 E(ANGL)=356.756 | | E(IMPR)=91.200 E(VDW )=33.118 E(CDIH)=18.712 E(NOE )=27.502 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1595.477 E(kin)=780.352 temperature=973.212 | | Etotal =815.125 grad(E)=61.527 E(BOND)=272.445 E(ANGL)=366.495 | | E(IMPR)=86.389 E(VDW )=27.522 E(CDIH)=26.216 E(NOE )=36.058 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1569.756 E(kin)=813.359 temperature=1014.377 | | Etotal =756.397 grad(E)=61.482 E(BOND)=245.966 E(ANGL)=338.769 | | E(IMPR)=77.180 E(VDW )=27.514 E(CDIH)=31.126 E(NOE )=35.842 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1596.459 E(kin)=797.297 temperature=994.345 | | Etotal =799.162 grad(E)=60.230 E(BOND)=226.541 E(ANGL)=375.697 | | E(IMPR)=114.576 E(VDW )=27.275 E(CDIH)=31.837 E(NOE )=23.236 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1540.082 E(kin)=807.696 temperature=1007.314 | | Etotal =732.386 grad(E)=57.752 E(BOND)=183.961 E(ANGL)=375.479 | | E(IMPR)=92.650 E(VDW )=24.792 E(CDIH)=29.664 E(NOE )=25.840 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1585.186 E(kin)=802.757 temperature=1001.154 | | Etotal =782.429 grad(E)=59.670 E(BOND)=233.936 E(ANGL)=372.166 | | E(IMPR)=97.184 E(VDW )=24.575 E(CDIH)=21.087 E(NOE )=33.482 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1584.699 E(kin)=782.653 temperature=976.082 | | Etotal =802.046 grad(E)=60.959 E(BOND)=233.750 E(ANGL)=372.453 | | E(IMPR)=109.365 E(VDW )=24.606 E(CDIH)=30.394 E(NOE )=31.479 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1610.815 E(kin)=796.173 temperature=992.943 | | Etotal =814.642 grad(E)=61.030 E(BOND)=228.242 E(ANGL)=396.794 | | E(IMPR)=91.078 E(VDW )=25.215 E(CDIH)=36.872 E(NOE )=36.440 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1581.961 E(kin)=799.771 temperature=997.431 | | Etotal =782.189 grad(E)=60.157 E(BOND)=238.082 E(ANGL)=359.036 | | E(IMPR)=104.174 E(VDW )=26.127 E(CDIH)=27.507 E(NOE )=27.264 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1606.627 E(kin)=811.474 temperature=1012.025 | | Etotal =795.153 grad(E)=62.727 E(BOND)=244.944 E(ANGL)=380.864 | | E(IMPR)=80.080 E(VDW )=25.840 E(CDIH)=31.246 E(NOE )=32.178 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1569.512 E(kin)=804.717 temperature=1003.599 | | Etotal =764.795 grad(E)=58.345 E(BOND)=221.393 E(ANGL)=368.874 | | E(IMPR)=93.787 E(VDW )=27.532 E(CDIH)=29.573 E(NOE )=23.635 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1566.473 E(kin)=813.107 temperature=1014.062 | | Etotal =753.366 grad(E)=60.647 E(BOND)=246.346 E(ANGL)=327.379 | | E(IMPR)=72.437 E(VDW )=31.135 E(CDIH)=44.551 E(NOE )=31.519 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1588.255 E(kin)=812.834 temperature=1013.721 | | Etotal =775.422 grad(E)=60.191 E(BOND)=239.017 E(ANGL)=361.932 | | E(IMPR)=60.239 E(VDW )=34.099 E(CDIH)=39.192 E(NOE )=40.941 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1594.498 E(kin)=784.410 temperature=978.273 | | Etotal =810.088 grad(E)=60.851 E(BOND)=244.966 E(ANGL)=385.262 | | E(IMPR)=87.314 E(VDW )=34.336 E(CDIH)=30.666 E(NOE )=27.544 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1620.291 E(kin)=784.186 temperature=977.993 | | Etotal =836.105 grad(E)=65.905 E(BOND)=274.784 E(ANGL)=359.187 | | E(IMPR)=101.302 E(VDW )=30.962 E(CDIH)=52.103 E(NOE )=17.767 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1610.669 E(kin)=766.862 temperature=956.387 | | Etotal =843.808 grad(E)=64.697 E(BOND)=262.174 E(ANGL)=401.605 | | E(IMPR)=93.487 E(VDW )=29.149 E(CDIH)=42.517 E(NOE )=14.875 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1608.503 E(kin)=838.142 temperature=1045.284 | | Etotal =770.361 grad(E)=60.406 E(BOND)=218.828 E(ANGL)=372.281 | | E(IMPR)=74.709 E(VDW )=29.281 E(CDIH)=40.624 E(NOE )=34.638 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1635.200 E(kin)=830.327 temperature=1035.538 | | Etotal =804.872 grad(E)=62.075 E(BOND)=274.567 E(ANGL)=384.150 | | E(IMPR)=59.582 E(VDW )=26.511 E(CDIH)=29.665 E(NOE )=30.397 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1590.071 E(kin)=800.330 temperature=998.128 | | Etotal =789.741 grad(E)=59.984 E(BOND)=230.093 E(ANGL)=396.230 | | E(IMPR)=67.977 E(VDW )=23.052 E(CDIH)=40.960 E(NOE )=31.429 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1631.419 E(kin)=796.608 temperature=993.485 | | Etotal =834.812 grad(E)=62.610 E(BOND)=248.031 E(ANGL)=400.338 | | E(IMPR)=101.715 E(VDW )=22.342 E(CDIH)=42.306 E(NOE )=20.079 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1623.569 E(kin)=813.691 temperature=1014.790 | | Etotal =809.879 grad(E)=61.625 E(BOND)=243.461 E(ANGL)=383.920 | | E(IMPR)=105.636 E(VDW )=21.373 E(CDIH)=31.993 E(NOE )=23.496 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1591.813 E(kin)=780.212 temperature=973.037 | | Etotal =811.602 grad(E)=62.596 E(BOND)=276.867 E(ANGL)=331.793 | | E(IMPR)=103.664 E(VDW )=21.753 E(CDIH)=45.359 E(NOE )=32.167 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1608.394 E(kin)=768.588 temperature=958.540 | | Etotal =839.806 grad(E)=61.336 E(BOND)=258.964 E(ANGL)=389.192 | | E(IMPR)=91.647 E(VDW )=22.016 E(CDIH)=49.742 E(NOE )=28.245 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1590.556 E(kin)=753.469 temperature=939.684 | | Etotal =837.087 grad(E)=65.823 E(BOND)=261.312 E(ANGL)=403.151 | | E(IMPR)=85.244 E(VDW )=24.438 E(CDIH)=39.370 E(NOE )=23.572 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1584.394 E(kin)=823.732 temperature=1027.312 | | Etotal =760.662 grad(E)=61.430 E(BOND)=252.150 E(ANGL)=323.399 | | E(IMPR)=86.198 E(VDW )=28.240 E(CDIH)=48.678 E(NOE )=21.997 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1599.208 E(kin)=820.879 temperature=1023.755 | | Etotal =778.329 grad(E)=61.242 E(BOND)=228.177 E(ANGL)=365.247 | | E(IMPR)=69.727 E(VDW )=29.620 E(CDIH)=46.678 E(NOE )=38.880 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1635.944 E(kin)=775.668 temperature=967.370 | | Etotal =860.277 grad(E)=65.145 E(BOND)=281.213 E(ANGL)=378.381 | | E(IMPR)=99.775 E(VDW )=28.736 E(CDIH)=47.309 E(NOE )=24.862 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1627.791 E(kin)=814.280 temperature=1015.525 | | Etotal =813.511 grad(E)=61.565 E(BOND)=236.773 E(ANGL)=397.389 | | E(IMPR)=81.166 E(VDW )=25.773 E(CDIH)=47.039 E(NOE )=25.371 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1617.014 E(kin)=789.279 temperature=984.346 | | Etotal =827.735 grad(E)=63.295 E(BOND)=242.943 E(ANGL)=393.216 | | E(IMPR)=95.182 E(VDW )=25.197 E(CDIH)=49.101 E(NOE )=22.096 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1596.741 E(kin)=797.459 temperature=994.547 | | Etotal =799.282 grad(E)=62.261 E(BOND)=268.567 E(ANGL)=367.154 | | E(IMPR)=81.031 E(VDW )=23.986 E(CDIH)=43.577 E(NOE )=14.968 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1593.317 E(kin)=788.906 temperature=983.879 | | Etotal =804.411 grad(E)=63.087 E(BOND)=266.744 E(ANGL)=359.664 | | E(IMPR)=93.638 E(VDW )=21.396 E(CDIH)=41.283 E(NOE )=21.686 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1593.857 E(kin)=795.301 temperature=991.856 | | Etotal =798.556 grad(E)=62.436 E(BOND)=252.755 E(ANGL)=364.269 | | E(IMPR)=88.455 E(VDW )=20.299 E(CDIH)=33.515 E(NOE )=39.263 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1595.778 E(kin)=780.869 temperature=973.857 | | Etotal =814.909 grad(E)=64.224 E(BOND)=252.536 E(ANGL)=347.343 | | E(IMPR)=108.492 E(VDW )=19.564 E(CDIH)=53.580 E(NOE )=33.394 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1606.679 E(kin)=821.871 temperature=1024.992 | | Etotal =784.808 grad(E)=61.990 E(BOND)=261.918 E(ANGL)=359.756 | | E(IMPR)=94.610 E(VDW )=19.619 E(CDIH)=31.887 E(NOE )=17.018 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1629.530 E(kin)=789.425 temperature=984.527 | | Etotal =840.106 grad(E)=66.267 E(BOND)=252.356 E(ANGL)=379.885 | | E(IMPR)=98.349 E(VDW )=22.528 E(CDIH)=41.183 E(NOE )=45.804 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1625.931 E(kin)=754.698 temperature=941.218 | | Etotal =871.233 grad(E)=67.239 E(BOND)=278.141 E(ANGL)=416.573 | | E(IMPR)=73.621 E(VDW )=25.891 E(CDIH)=34.464 E(NOE )=42.543 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1639.327 E(kin)=818.443 temperature=1020.717 | | Etotal =820.884 grad(E)=62.889 E(BOND)=259.832 E(ANGL)=372.169 | | E(IMPR)=103.542 E(VDW )=28.483 E(CDIH)=39.441 E(NOE )=17.416 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1624.486 E(kin)=837.288 temperature=1044.219 | | Etotal =787.198 grad(E)=64.732 E(BOND)=242.533 E(ANGL)=359.249 | | E(IMPR)=82.707 E(VDW )=29.962 E(CDIH)=44.184 E(NOE )=28.564 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1615.831 E(kin)=781.050 temperature=974.082 | | Etotal =834.781 grad(E)=65.938 E(BOND)=267.422 E(ANGL)=364.587 | | E(IMPR)=94.709 E(VDW )=25.765 E(CDIH)=50.361 E(NOE )=31.937 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1612.676 E(kin)=816.025 temperature=1017.702 | | Etotal =796.650 grad(E)=64.706 E(BOND)=249.448 E(ANGL)=368.852 | | E(IMPR)=75.860 E(VDW )=23.811 E(CDIH)=46.274 E(NOE )=32.406 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1626.459 E(kin)=780.275 temperature=973.116 | | Etotal =846.185 grad(E)=63.276 E(BOND)=258.584 E(ANGL)=370.985 | | E(IMPR)=119.099 E(VDW )=22.628 E(CDIH)=42.471 E(NOE )=32.418 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1630.952 E(kin)=826.057 temperature=1030.213 | | Etotal =804.895 grad(E)=63.123 E(BOND)=228.560 E(ANGL)=373.850 | | E(IMPR)=93.430 E(VDW )=21.478 E(CDIH)=45.075 E(NOE )=42.502 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1626.245 E(kin)=788.503 temperature=983.378 | | Etotal =837.742 grad(E)=66.416 E(BOND)=265.301 E(ANGL)=366.708 | | E(IMPR)=98.322 E(VDW )=22.891 E(CDIH)=61.447 E(NOE )=23.072 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1669.142 E(kin)=794.940 temperature=991.405 | | Etotal =874.203 grad(E)=69.144 E(BOND)=323.318 E(ANGL)=360.886 | | E(IMPR)=88.359 E(VDW )=22.716 E(CDIH)=59.089 E(NOE )=19.836 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1627.897 E(kin)=780.389 temperature=973.258 | | Etotal =847.508 grad(E)=64.794 E(BOND)=295.759 E(ANGL)=349.604 | | E(IMPR)=106.862 E(VDW )=23.183 E(CDIH)=47.697 E(NOE )=24.403 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1645.684 E(kin)=809.908 temperature=1010.073 | | Etotal =835.775 grad(E)=64.100 E(BOND)=264.079 E(ANGL)=396.849 | | E(IMPR)=78.836 E(VDW )=24.105 E(CDIH)=48.890 E(NOE )=23.016 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1596.476 E(kin)=815.025 temperature=1016.454 | | Etotal =781.450 grad(E)=62.422 E(BOND)=261.040 E(ANGL)=356.550 | | E(IMPR)=74.683 E(VDW )=21.541 E(CDIH)=43.069 E(NOE )=24.568 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1578.396 E(kin)=792.698 temperature=988.609 | | Etotal =785.698 grad(E)=65.890 E(BOND)=237.732 E(ANGL)=390.545 | | E(IMPR)=84.486 E(VDW )=21.401 E(CDIH)=26.760 E(NOE )=24.773 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1561.044 E(kin)=792.563 temperature=988.441 | | Etotal =768.481 grad(E)=68.033 E(BOND)=317.220 E(ANGL)=307.039 | | E(IMPR)=73.894 E(VDW )=20.748 E(CDIH)=28.032 E(NOE )=21.548 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1585.136 E(kin)=814.625 temperature=1015.955 | | Etotal =770.511 grad(E)=66.789 E(BOND)=272.238 E(ANGL)=368.555 | | E(IMPR)=56.635 E(VDW )=19.210 E(CDIH)=37.353 E(NOE )=16.519 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1567.442 E(kin)=825.731 temperature=1029.806 | | Etotal =741.711 grad(E)=66.405 E(BOND)=266.025 E(ANGL)=319.058 | | E(IMPR)=65.459 E(VDW )=17.842 E(CDIH)=32.730 E(NOE )=40.598 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1571.251 E(kin)=796.769 temperature=993.686 | | Etotal =774.483 grad(E)=69.174 E(BOND)=300.175 E(ANGL)=331.972 | | E(IMPR)=67.535 E(VDW )=19.273 E(CDIH)=27.519 E(NOE )=28.010 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1553.597 E(kin)=781.871 temperature=975.106 | | Etotal =771.726 grad(E)=66.042 E(BOND)=273.723 E(ANGL)=359.331 | | E(IMPR)=69.836 E(VDW )=19.429 E(CDIH)=26.519 E(NOE )=22.888 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1556.809 E(kin)=803.883 temperature=1002.559 | | Etotal =752.925 grad(E)=66.683 E(BOND)=273.340 E(ANGL)=329.830 | | E(IMPR)=76.358 E(VDW )=21.089 E(CDIH)=23.160 E(NOE )=29.148 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1566.312 E(kin)=804.188 temperature=1002.939 | | Etotal =762.125 grad(E)=64.045 E(BOND)=264.683 E(ANGL)=337.167 | | E(IMPR)=70.560 E(VDW )=22.067 E(CDIH)=24.081 E(NOE )=43.566 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1590.186 E(kin)=810.828 temperature=1011.220 | | Etotal =779.358 grad(E)=65.251 E(BOND)=280.423 E(ANGL)=350.374 | | E(IMPR)=76.076 E(VDW )=22.566 E(CDIH)=25.537 E(NOE )=24.381 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1570.328 E(kin)=799.299 temperature=996.842 | | Etotal =771.028 grad(E)=65.806 E(BOND)=258.433 E(ANGL)=366.780 | | E(IMPR)=70.920 E(VDW )=25.539 E(CDIH)=26.555 E(NOE )=22.802 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1581.030 E(kin)=787.075 temperature=981.597 | | Etotal =793.955 grad(E)=66.324 E(BOND)=280.886 E(ANGL)=359.951 | | E(IMPR)=90.022 E(VDW )=26.506 E(CDIH)=27.660 E(NOE )=8.930 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1586.822 E(kin)=766.855 temperature=956.379 | | Etotal =819.967 grad(E)=65.414 E(BOND)=282.074 E(ANGL)=364.495 | | E(IMPR)=83.020 E(VDW )=25.369 E(CDIH)=27.781 E(NOE )=37.228 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1578.386 E(kin)=787.540 temperature=982.176 | | Etotal =790.846 grad(E)=65.123 E(BOND)=262.515 E(ANGL)=373.775 | | E(IMPR)=88.380 E(VDW )=28.227 E(CDIH)=19.760 E(NOE )=18.189 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1592.223 E(kin)=812.668 temperature=1013.515 | | Etotal =779.555 grad(E)=65.177 E(BOND)=244.013 E(ANGL)=374.968 | | E(IMPR)=85.204 E(VDW )=29.837 E(CDIH)=23.470 E(NOE )=22.062 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1621.095 E(kin)=818.981 temperature=1021.388 | | Etotal =802.114 grad(E)=63.878 E(BOND)=244.253 E(ANGL)=401.226 | | E(IMPR)=79.899 E(VDW )=27.952 E(CDIH)=23.359 E(NOE )=25.425 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1576.220 E(kin)=789.253 temperature=984.313 | | Etotal =786.967 grad(E)=66.666 E(BOND)=232.023 E(ANGL)=386.000 | | E(IMPR)=102.998 E(VDW )=27.216 E(CDIH)=16.905 E(NOE )=21.824 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1580.043 E(kin)=806.984 temperature=1006.426 | | Etotal =773.059 grad(E)=64.230 E(BOND)=237.696 E(ANGL)=394.413 | | E(IMPR)=83.672 E(VDW )=25.383 E(CDIH)=15.999 E(NOE )=15.895 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1560.847 E(kin)=778.538 temperature=970.949 | | Etotal =782.309 grad(E)=68.484 E(BOND)=265.735 E(ANGL)=363.942 | | E(IMPR)=94.926 E(VDW )=21.862 E(CDIH)=11.304 E(NOE )=24.540 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1559.484 E(kin)=787.573 temperature=982.217 | | Etotal =771.911 grad(E)=65.162 E(BOND)=256.473 E(ANGL)=355.146 | | E(IMPR)=86.552 E(VDW )=23.025 E(CDIH)=22.644 E(NOE )=28.072 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1569.946 E(kin)=803.533 temperature=1002.122 | | Etotal =766.412 grad(E)=65.026 E(BOND)=295.041 E(ANGL)=329.404 | | E(IMPR)=83.776 E(VDW )=19.558 E(CDIH)=20.096 E(NOE )=18.536 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1581.612 E(kin)=808.680 temperature=1008.541 | | Etotal =772.932 grad(E)=68.246 E(BOND)=280.063 E(ANGL)=351.050 | | E(IMPR)=95.920 E(VDW )=18.468 E(CDIH)=17.077 E(NOE )=10.355 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1571.595 E(kin)=790.783 temperature=986.221 | | Etotal =780.812 grad(E)=67.620 E(BOND)=299.678 E(ANGL)=341.077 | | E(IMPR)=81.249 E(VDW )=20.373 E(CDIH)=16.040 E(NOE )=22.395 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1567.121 E(kin)=839.657 temperature=1047.173 | | Etotal =727.464 grad(E)=63.696 E(BOND)=270.876 E(ANGL)=321.766 | | E(IMPR)=83.481 E(VDW )=18.572 E(CDIH)=15.189 E(NOE )=17.580 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1573.687 E(kin)=784.230 temperature=978.049 | | Etotal =789.457 grad(E)=67.114 E(BOND)=272.928 E(ANGL)=347.561 | | E(IMPR)=110.784 E(VDW )=19.287 E(CDIH)=13.960 E(NOE )=24.937 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1575.589 E(kin)=825.162 temperature=1029.097 | | Etotal =750.427 grad(E)=63.354 E(BOND)=249.606 E(ANGL)=339.219 | | E(IMPR)=69.534 E(VDW )=18.577 E(CDIH)=22.992 E(NOE )=50.498 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1562.311 E(kin)=810.852 temperature=1011.250 | | Etotal =751.459 grad(E)=66.058 E(BOND)=270.783 E(ANGL)=357.976 | | E(IMPR)=64.282 E(VDW )=20.281 E(CDIH)=19.167 E(NOE )=18.971 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1571.507 E(kin)=832.688 temperature=1038.483 | | Etotal =738.819 grad(E)=65.593 E(BOND)=253.936 E(ANGL)=360.581 | | E(IMPR)=66.359 E(VDW )=19.916 E(CDIH)=18.000 E(NOE )=20.027 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1537.821 E(kin)=779.713 temperature=972.415 | | Etotal =758.108 grad(E)=66.914 E(BOND)=281.672 E(ANGL)=357.622 | | E(IMPR)=60.116 E(VDW )=22.223 E(CDIH)=16.075 E(NOE )=20.401 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1552.004 E(kin)=807.382 temperature=1006.922 | | Etotal =744.622 grad(E)=65.551 E(BOND)=287.613 E(ANGL)=334.821 | | E(IMPR)=49.982 E(VDW )=25.674 E(CDIH)=21.481 E(NOE )=25.052 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1572.168 E(kin)=795.414 temperature=991.996 | | Etotal =776.754 grad(E)=64.769 E(BOND)=275.149 E(ANGL)=358.124 | | E(IMPR)=55.678 E(VDW )=29.697 E(CDIH)=25.035 E(NOE )=33.071 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1604.380 E(kin)=781.509 temperature=974.655 | | Etotal =822.870 grad(E)=67.982 E(BOND)=269.060 E(ANGL)=408.668 | | E(IMPR)=65.958 E(VDW )=32.538 E(CDIH)=26.264 E(NOE )=20.382 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1609.054 E(kin)=791.615 temperature=987.258 | | Etotal =817.439 grad(E)=65.472 E(BOND)=281.899 E(ANGL)=388.857 | | E(IMPR)=73.162 E(VDW )=31.709 E(CDIH)=20.903 E(NOE )=20.909 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1601.607 E(kin)=789.882 temperature=985.097 | | Etotal =811.725 grad(E)=66.335 E(BOND)=254.401 E(ANGL)=383.317 | | E(IMPR)=79.644 E(VDW )=27.244 E(CDIH)=30.929 E(NOE )=36.189 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1600.997 E(kin)=873.199 temperature=1089.006 | | Etotal =727.798 grad(E)=63.072 E(BOND)=226.357 E(ANGL)=354.740 | | E(IMPR)=56.640 E(VDW )=21.896 E(CDIH)=29.882 E(NOE )=38.283 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1573.715 E(kin)=788.108 temperature=982.884 | | Etotal =785.608 grad(E)=64.836 E(BOND)=273.457 E(ANGL)=377.771 | | E(IMPR)=61.986 E(VDW )=19.655 E(CDIH)=29.846 E(NOE )=22.892 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1561.284 E(kin)=821.673 temperature=1024.746 | | Etotal =739.610 grad(E)=62.975 E(BOND)=246.231 E(ANGL)=357.345 | | E(IMPR)=59.246 E(VDW )=18.250 E(CDIH)=27.951 E(NOE )=30.588 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1563.928 E(kin)=770.507 temperature=960.934 | | Etotal =793.421 grad(E)=65.069 E(BOND)=254.482 E(ANGL)=401.009 | | E(IMPR)=71.051 E(VDW )=19.223 E(CDIH)=20.229 E(NOE )=27.427 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1553.014 E(kin)=829.705 temperature=1034.762 | | Etotal =723.309 grad(E)=60.944 E(BOND)=220.750 E(ANGL)=368.031 | | E(IMPR)=67.393 E(VDW )=19.039 E(CDIH)=20.716 E(NOE )=27.381 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1573.782 E(kin)=785.775 temperature=979.975 | | Etotal =788.007 grad(E)=65.973 E(BOND)=290.408 E(ANGL)=350.123 | | E(IMPR)=88.266 E(VDW )=18.517 E(CDIH)=18.207 E(NOE )=22.486 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1552.201 E(kin)=831.191 temperature=1036.616 | | Etotal =721.010 grad(E)=63.823 E(BOND)=264.353 E(ANGL)=334.316 | | E(IMPR)=71.256 E(VDW )=19.040 E(CDIH)=12.295 E(NOE )=19.749 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1558.458 E(kin)=767.580 temperature=957.284 | | Etotal =790.877 grad(E)=65.647 E(BOND)=283.912 E(ANGL)=372.084 | | E(IMPR)=78.355 E(VDW )=18.657 E(CDIH)=15.052 E(NOE )=22.818 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1573.104 E(kin)=839.322 temperature=1046.756 | | Etotal =733.783 grad(E)=64.709 E(BOND)=249.316 E(ANGL)=349.062 | | E(IMPR)=78.810 E(VDW )=19.036 E(CDIH)=16.616 E(NOE )=20.942 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1561.361 E(kin)=827.878 temperature=1032.484 | | Etotal =733.482 grad(E)=64.846 E(BOND)=270.005 E(ANGL)=323.984 | | E(IMPR)=76.377 E(VDW )=22.671 E(CDIH)=21.704 E(NOE )=18.740 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1564.211 E(kin)=781.561 temperature=974.720 | | Etotal =782.650 grad(E)=67.836 E(BOND)=327.265 E(ANGL)=316.885 | | E(IMPR)=66.155 E(VDW )=25.827 E(CDIH)=27.104 E(NOE )=19.414 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1601.316 E(kin)=787.812 temperature=982.515 | | Etotal =813.504 grad(E)=67.773 E(BOND)=292.492 E(ANGL)=382.344 | | E(IMPR)=76.640 E(VDW )=26.805 E(CDIH)=18.885 E(NOE )=16.338 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1606.652 E(kin)=807.911 temperature=1007.582 | | Etotal =798.742 grad(E)=65.500 E(BOND)=263.041 E(ANGL)=395.182 | | E(IMPR)=59.340 E(VDW )=27.814 E(CDIH)=25.395 E(NOE )=27.969 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1615.153 E(kin)=801.168 temperature=999.173 | | Etotal =813.985 grad(E)=66.789 E(BOND)=257.753 E(ANGL)=393.002 | | E(IMPR)=68.229 E(VDW )=29.957 E(CDIH)=30.478 E(NOE )=34.567 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1591.026 E(kin)=831.909 temperature=1037.511 | | Etotal =759.117 grad(E)=64.481 E(BOND)=269.900 E(ANGL)=340.432 | | E(IMPR)=65.655 E(VDW )=30.669 E(CDIH)=25.212 E(NOE )=27.250 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1619.103 E(kin)=809.107 temperature=1009.074 | | Etotal =809.996 grad(E)=65.392 E(BOND)=295.672 E(ANGL)=374.800 | | E(IMPR)=66.122 E(VDW )=29.191 E(CDIH)=25.102 E(NOE )=19.109 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1591.798 E(kin)=822.328 temperature=1025.562 | | Etotal =769.470 grad(E)=65.437 E(BOND)=254.187 E(ANGL)=346.585 | | E(IMPR)=80.436 E(VDW )=25.954 E(CDIH)=28.046 E(NOE )=34.263 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1577.958 E(kin)=841.433 temperature=1049.389 | | Etotal =736.525 grad(E)=62.515 E(BOND)=257.770 E(ANGL)=344.759 | | E(IMPR)=58.718 E(VDW )=25.791 E(CDIH)=27.472 E(NOE )=22.016 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1592.372 E(kin)=776.062 temperature=967.861 | | Etotal =816.311 grad(E)=67.418 E(BOND)=303.732 E(ANGL)=381.834 | | E(IMPR)=63.824 E(VDW )=25.206 E(CDIH)=24.452 E(NOE )=17.263 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1565.109 E(kin)=763.795 temperature=952.562 | | Etotal =801.315 grad(E)=66.613 E(BOND)=269.570 E(ANGL)=374.325 | | E(IMPR)=76.234 E(VDW )=23.833 E(CDIH)=34.365 E(NOE )=22.988 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1592.073 E(kin)=827.368 temperature=1031.847 | | Etotal =764.705 grad(E)=64.329 E(BOND)=240.012 E(ANGL)=387.106 | | E(IMPR)=58.185 E(VDW )=23.293 E(CDIH)=34.707 E(NOE )=21.402 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1596.697 E(kin)=772.078 temperature=962.893 | | Etotal =824.619 grad(E)=67.798 E(BOND)=296.164 E(ANGL)=380.351 | | E(IMPR)=69.628 E(VDW )=23.441 E(CDIH)=39.598 E(NOE )=15.436 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1581.683 E(kin)=795.391 temperature=991.967 | | Etotal =786.292 grad(E)=63.751 E(BOND)=251.612 E(ANGL)=382.491 | | E(IMPR)=69.299 E(VDW )=23.417 E(CDIH)=46.913 E(NOE )=12.560 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1595.546 E(kin)=842.816 temperature=1051.113 | | Etotal =752.730 grad(E)=62.472 E(BOND)=258.520 E(ANGL)=336.534 | | E(IMPR)=76.487 E(VDW )=23.947 E(CDIH)=37.028 E(NOE )=20.213 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1576.066 E(kin)=841.158 temperature=1049.046 | | Etotal =734.908 grad(E)=61.682 E(BOND)=245.626 E(ANGL)=341.010 | | E(IMPR)=70.740 E(VDW )=24.466 E(CDIH)=42.970 E(NOE )=10.097 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1577.476 E(kin)=794.633 temperature=991.023 | | Etotal =782.842 grad(E)=63.169 E(BOND)=242.178 E(ANGL)=384.034 | | E(IMPR)=81.350 E(VDW )=24.020 E(CDIH)=37.519 E(NOE )=13.741 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1615.958 E(kin)=807.973 temperature=1007.659 | | Etotal =807.985 grad(E)=63.695 E(BOND)=261.636 E(ANGL)=383.441 | | E(IMPR)=79.587 E(VDW )=25.208 E(CDIH)=35.767 E(NOE )=22.345 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1586.291 E(kin)=817.932 temperature=1020.079 | | Etotal =768.359 grad(E)=63.142 E(BOND)=236.734 E(ANGL)=365.370 | | E(IMPR)=70.108 E(VDW )=23.010 E(CDIH)=37.140 E(NOE )=35.997 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1585.171 E(kin)=808.773 temperature=1008.657 | | Etotal =776.398 grad(E)=62.353 E(BOND)=263.723 E(ANGL)=363.669 | | E(IMPR)=71.908 E(VDW )=22.413 E(CDIH)=37.083 E(NOE )=17.602 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1621.035 E(kin)=824.344 temperature=1028.076 | | Etotal =796.691 grad(E)=64.647 E(BOND)=267.502 E(ANGL)=382.470 | | E(IMPR)=61.785 E(VDW )=21.145 E(CDIH)=41.392 E(NOE )=22.398 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1630.603 E(kin)=826.985 temperature=1031.370 | | Etotal =803.618 grad(E)=66.230 E(BOND)=264.956 E(ANGL)=375.435 | | E(IMPR)=66.452 E(VDW )=19.553 E(CDIH)=50.359 E(NOE )=26.862 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1654.158 E(kin)=786.382 temperature=980.732 | | Etotal =867.776 grad(E)=69.028 E(BOND)=262.200 E(ANGL)=428.334 | | E(IMPR)=88.894 E(VDW )=17.646 E(CDIH)=44.682 E(NOE )=26.020 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1607.573 E(kin)=822.083 temperature=1025.257 | | Etotal =785.490 grad(E)=62.939 E(BOND)=237.879 E(ANGL)=357.472 | | E(IMPR)=100.000 E(VDW )=18.574 E(CDIH)=43.606 E(NOE )=27.959 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1604.242 E(kin)=813.797 temperature=1014.923 | | Etotal =790.445 grad(E)=64.547 E(BOND)=264.465 E(ANGL)=364.303 | | E(IMPR)=88.296 E(VDW )=18.528 E(CDIH)=39.458 E(NOE )=15.396 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1579.820 E(kin)=833.782 temperature=1039.846 | | Etotal =746.038 grad(E)=60.076 E(BOND)=276.481 E(ANGL)=333.367 | | E(IMPR)=53.563 E(VDW )=19.917 E(CDIH)=46.643 E(NOE )=16.066 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1627.294 E(kin)=759.264 temperature=946.912 | | Etotal =868.030 grad(E)=68.472 E(BOND)=287.994 E(ANGL)=392.347 | | E(IMPR)=97.444 E(VDW )=20.018 E(CDIH)=47.836 E(NOE )=22.391 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1639.760 E(kin)=807.458 temperature=1007.017 | | Etotal =832.302 grad(E)=67.078 E(BOND)=330.785 E(ANGL)=355.497 | | E(IMPR)=69.492 E(VDW )=19.225 E(CDIH)=42.981 E(NOE )=14.321 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1574.939 E(kin)=834.434 temperature=1040.660 | | Etotal =740.504 grad(E)=64.599 E(BOND)=248.429 E(ANGL)=338.926 | | E(IMPR)=79.972 E(VDW )=17.565 E(CDIH)=40.940 E(NOE )=14.672 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1569.806 E(kin)=779.372 temperature=971.990 | | Etotal =790.434 grad(E)=65.914 E(BOND)=282.122 E(ANGL)=350.242 | | E(IMPR)=95.268 E(VDW )=18.304 E(CDIH)=31.878 E(NOE )=12.619 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1564.084 E(kin)=824.704 temperature=1028.525 | | Etotal =739.380 grad(E)=65.382 E(BOND)=269.489 E(ANGL)=321.653 | | E(IMPR)=80.267 E(VDW )=18.465 E(CDIH)=33.110 E(NOE )=16.395 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1566.279 E(kin)=786.418 temperature=980.777 | | Etotal =779.861 grad(E)=64.182 E(BOND)=288.294 E(ANGL)=349.421 | | E(IMPR)=73.029 E(VDW )=17.471 E(CDIH)=36.742 E(NOE )=14.905 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1620.518 E(kin)=800.256 temperature=998.034 | | Etotal =820.262 grad(E)=67.243 E(BOND)=287.900 E(ANGL)=378.600 | | E(IMPR)=79.511 E(VDW )=18.521 E(CDIH)=41.512 E(NOE )=14.220 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1594.162 E(kin)=809.276 temperature=1009.284 | | Etotal =784.887 grad(E)=66.487 E(BOND)=296.527 E(ANGL)=345.716 | | E(IMPR)=65.060 E(VDW )=19.003 E(CDIH)=37.623 E(NOE )=20.958 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1604.082 E(kin)=808.605 temperature=1008.448 | | Etotal =795.477 grad(E)=66.161 E(BOND)=274.839 E(ANGL)=374.600 | | E(IMPR)=65.935 E(VDW )=18.904 E(CDIH)=43.028 E(NOE )=18.172 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1604.480 E(kin)=770.530 temperature=960.962 | | Etotal =833.950 grad(E)=67.298 E(BOND)=277.408 E(ANGL)=376.430 | | E(IMPR)=96.255 E(VDW )=18.783 E(CDIH)=50.128 E(NOE )=14.947 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1590.390 E(kin)=802.828 temperature=1001.243 | | Etotal =787.562 grad(E)=65.555 E(BOND)=275.216 E(ANGL)=363.724 | | E(IMPR)=67.521 E(VDW )=17.782 E(CDIH)=47.132 E(NOE )=16.187 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1597.647 E(kin)=805.758 temperature=1004.896 | | Etotal =791.889 grad(E)=64.342 E(BOND)=277.895 E(ANGL)=353.483 | | E(IMPR)=77.579 E(VDW )=17.977 E(CDIH)=40.247 E(NOE )=24.708 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1617.542 E(kin)=778.859 temperature=971.350 | | Etotal =838.683 grad(E)=69.477 E(BOND)=307.241 E(ANGL)=381.373 | | E(IMPR)=68.382 E(VDW )=17.380 E(CDIH)=44.569 E(NOE )=19.738 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1593.225 E(kin)=825.087 temperature=1029.003 | | Etotal =768.138 grad(E)=64.316 E(BOND)=267.651 E(ANGL)=352.222 | | E(IMPR)=74.316 E(VDW )=17.376 E(CDIH)=42.889 E(NOE )=13.684 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1607.828 E(kin)=786.420 temperature=980.780 | | Etotal =821.407 grad(E)=68.867 E(BOND)=287.921 E(ANGL)=380.357 | | E(IMPR)=71.885 E(VDW )=16.977 E(CDIH)=44.696 E(NOE )=19.572 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1605.710 E(kin)=737.539 temperature=919.818 | | Etotal =868.171 grad(E)=70.154 E(BOND)=313.478 E(ANGL)=388.811 | | E(IMPR)=75.491 E(VDW )=16.495 E(CDIH)=54.305 E(NOE )=19.590 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1622.994 E(kin)=824.603 temperature=1028.399 | | Etotal =798.391 grad(E)=65.751 E(BOND)=267.510 E(ANGL)=362.814 | | E(IMPR)=78.938 E(VDW )=17.850 E(CDIH)=46.055 E(NOE )=25.224 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1626.759 E(kin)=791.657 temperature=987.311 | | Etotal =835.102 grad(E)=65.662 E(BOND)=262.402 E(ANGL)=400.297 | | E(IMPR)=74.745 E(VDW )=16.724 E(CDIH)=49.850 E(NOE )=31.084 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1665.243 E(kin)=828.830 temperature=1033.671 | | Etotal =836.412 grad(E)=63.652 E(BOND)=267.382 E(ANGL)=369.175 | | E(IMPR)=106.638 E(VDW )=16.767 E(CDIH)=41.030 E(NOE )=35.420 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1636.959 E(kin)=785.345 temperature=979.439 | | Etotal =851.614 grad(E)=67.216 E(BOND)=282.574 E(ANGL)=380.652 | | E(IMPR)=89.031 E(VDW )=16.035 E(CDIH)=36.820 E(NOE )=46.502 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1618.719 E(kin)=833.652 temperature=1039.685 | | Etotal =785.067 grad(E)=62.662 E(BOND)=263.884 E(ANGL)=363.090 | | E(IMPR)=75.498 E(VDW )=16.803 E(CDIH)=37.776 E(NOE )=28.017 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1598.424 E(kin)=812.109 temperature=1012.818 | | Etotal =786.314 grad(E)=67.105 E(BOND)=280.117 E(ANGL)=341.747 | | E(IMPR)=68.800 E(VDW )=17.313 E(CDIH)=47.946 E(NOE )=30.391 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1623.187 E(kin)=788.052 temperature=982.814 | | Etotal =835.135 grad(E)=66.751 E(BOND)=260.858 E(ANGL)=381.841 | | E(IMPR)=78.926 E(VDW )=22.385 E(CDIH)=55.577 E(NOE )=35.548 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1604.581 E(kin)=788.895 temperature=983.866 | | Etotal =815.686 grad(E)=67.659 E(BOND)=301.169 E(ANGL)=354.057 | | E(IMPR)=71.039 E(VDW )=22.274 E(CDIH)=40.444 E(NOE )=26.703 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1588.503 E(kin)=847.288 temperature=1056.690 | | Etotal =741.215 grad(E)=61.896 E(BOND)=258.052 E(ANGL)=318.484 | | E(IMPR)=91.657 E(VDW )=23.263 E(CDIH)=31.550 E(NOE )=18.209 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1607.453 E(kin)=783.449 temperature=977.074 | | Etotal =824.004 grad(E)=67.489 E(BOND)=261.408 E(ANGL)=405.789 | | E(IMPR)=89.620 E(VDW )=24.703 E(CDIH)=27.438 E(NOE )=15.046 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1604.224 E(kin)=769.239 temperature=959.353 | | Etotal =834.985 grad(E)=68.331 E(BOND)=309.010 E(ANGL)=369.108 | | E(IMPR)=84.043 E(VDW )=24.883 E(CDIH)=36.192 E(NOE )=11.747 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1606.394 E(kin)=811.439 temperature=1011.982 | | Etotal =794.955 grad(E)=67.941 E(BOND)=259.778 E(ANGL)=361.576 | | E(IMPR)=83.637 E(VDW )=28.360 E(CDIH)=41.804 E(NOE )=19.800 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1636.765 E(kin)=808.408 temperature=1008.202 | | Etotal =828.357 grad(E)=64.254 E(BOND)=253.864 E(ANGL)=408.447 | | E(IMPR)=68.674 E(VDW )=27.014 E(CDIH)=47.931 E(NOE )=22.426 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1639.059 E(kin)=801.176 temperature=999.183 | | Etotal =837.883 grad(E)=66.716 E(BOND)=284.247 E(ANGL)=369.896 | | E(IMPR)=96.877 E(VDW )=23.015 E(CDIH)=42.306 E(NOE )=21.542 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1632.903 E(kin)=804.204 temperature=1002.959 | | Etotal =828.699 grad(E)=63.610 E(BOND)=281.741 E(ANGL)=385.295 | | E(IMPR)=73.577 E(VDW )=19.998 E(CDIH)=45.095 E(NOE )=22.992 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1598.840 E(kin)=820.825 temperature=1023.688 | | Etotal =778.014 grad(E)=64.746 E(BOND)=248.063 E(ANGL)=367.151 | | E(IMPR)=83.872 E(VDW )=20.670 E(CDIH)=34.752 E(NOE )=23.506 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1621.219 E(kin)=762.222 temperature=950.601 | | Etotal =858.998 grad(E)=70.422 E(BOND)=297.432 E(ANGL)=404.295 | | E(IMPR)=72.135 E(VDW )=20.619 E(CDIH)=38.831 E(NOE )=25.686 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1606.516 E(kin)=799.725 temperature=997.373 | | Etotal =806.791 grad(E)=68.335 E(BOND)=313.837 E(ANGL)=341.936 | | E(IMPR)=77.675 E(VDW )=20.825 E(CDIH)=37.840 E(NOE )=14.678 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1619.346 E(kin)=796.201 temperature=992.978 | | Etotal =823.145 grad(E)=68.416 E(BOND)=273.946 E(ANGL)=376.024 | | E(IMPR)=87.419 E(VDW )=20.170 E(CDIH)=42.281 E(NOE )=23.305 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1595.657 E(kin)=805.213 temperature=1004.217 | | Etotal =790.444 grad(E)=66.507 E(BOND)=285.177 E(ANGL)=352.828 | | E(IMPR)=75.822 E(VDW )=19.781 E(CDIH)=29.830 E(NOE )=27.006 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1588.006 E(kin)=820.575 temperature=1023.375 | | Etotal =767.431 grad(E)=67.599 E(BOND)=254.789 E(ANGL)=369.908 | | E(IMPR)=84.028 E(VDW )=20.885 E(CDIH)=24.943 E(NOE )=12.879 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1600.210 E(kin)=794.808 temperature=991.240 | | Etotal =805.403 grad(E)=68.659 E(BOND)=289.945 E(ANGL)=391.162 | | E(IMPR)=63.753 E(VDW )=19.977 E(CDIH)=22.513 E(NOE )=18.053 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1572.015 E(kin)=818.239 temperature=1020.463 | | Etotal =753.776 grad(E)=65.489 E(BOND)=251.852 E(ANGL)=381.824 | | E(IMPR)=54.930 E(VDW )=18.743 E(CDIH)=29.999 E(NOE )=16.427 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1595.790 E(kin)=791.977 temperature=987.710 | | Etotal =803.813 grad(E)=68.801 E(BOND)=319.575 E(ANGL)=344.858 | | E(IMPR)=71.187 E(VDW )=17.494 E(CDIH)=29.291 E(NOE )=21.408 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1579.669 E(kin)=791.825 temperature=987.520 | | Etotal =787.845 grad(E)=67.826 E(BOND)=295.153 E(ANGL)=375.345 | | E(IMPR)=50.766 E(VDW )=16.785 E(CDIH)=26.769 E(NOE )=23.027 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1578.579 E(kin)=820.830 temperature=1023.694 | | Etotal =757.750 grad(E)=66.956 E(BOND)=279.189 E(ANGL)=345.502 | | E(IMPR)=61.391 E(VDW )=16.661 E(CDIH)=34.439 E(NOE )=20.568 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1561.694 E(kin)=783.142 temperature=976.692 | | Etotal =778.552 grad(E)=66.870 E(BOND)=294.282 E(ANGL)=363.275 | | E(IMPR)=59.790 E(VDW )=15.697 E(CDIH)=33.183 E(NOE )=12.324 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1608.059 E(kin)=777.620 temperature=969.805 | | Etotal =830.439 grad(E)=69.100 E(BOND)=294.601 E(ANGL)=377.755 | | E(IMPR)=89.364 E(VDW )=16.037 E(CDIH)=33.667 E(NOE )=19.015 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1595.935 E(kin)=840.935 temperature=1048.768 | | Etotal =754.999 grad(E)=63.133 E(BOND)=238.398 E(ANGL)=369.615 | | E(IMPR)=68.679 E(VDW )=17.738 E(CDIH)=39.263 E(NOE )=21.305 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1623.401 E(kin)=787.285 temperature=981.859 | | Etotal =836.116 grad(E)=69.895 E(BOND)=305.182 E(ANGL)=365.894 | | E(IMPR)=76.786 E(VDW )=17.260 E(CDIH)=49.821 E(NOE )=21.172 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1598.159 E(kin)=818.705 temperature=1021.044 | | Etotal =779.453 grad(E)=65.396 E(BOND)=273.461 E(ANGL)=370.431 | | E(IMPR)=60.077 E(VDW )=17.964 E(CDIH)=35.327 E(NOE )=22.193 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1601.573 E(kin)=786.066 temperature=980.339 | | Etotal =815.506 grad(E)=69.237 E(BOND)=313.897 E(ANGL)=369.403 | | E(IMPR)=67.668 E(VDW )=18.493 E(CDIH)=28.135 E(NOE )=17.910 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1567.910 E(kin)=775.450 temperature=967.098 | | Etotal =792.460 grad(E)=68.193 E(BOND)=283.147 E(ANGL)=363.336 | | E(IMPR)=73.167 E(VDW )=20.542 E(CDIH)=31.802 E(NOE )=20.466 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1579.755 E(kin)=777.036 temperature=969.076 | | Etotal =802.719 grad(E)=65.846 E(BOND)=295.836 E(ANGL)=371.701 | | E(IMPR)=56.755 E(VDW )=24.853 E(CDIH)=33.595 E(NOE )=19.979 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1629.834 E(kin)=769.212 temperature=959.319 | | Etotal =860.621 grad(E)=69.116 E(BOND)=274.974 E(ANGL)=408.091 | | E(IMPR)=88.777 E(VDW )=24.753 E(CDIH)=38.675 E(NOE )=25.352 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1613.663 E(kin)=813.263 temperature=1014.256 | | Etotal =800.400 grad(E)=67.525 E(BOND)=267.422 E(ANGL)=383.215 | | E(IMPR)=74.589 E(VDW )=26.140 E(CDIH)=33.025 E(NOE )=16.010 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1616.542 E(kin)=807.604 temperature=1007.199 | | Etotal =808.938 grad(E)=67.786 E(BOND)=300.406 E(ANGL)=352.066 | | E(IMPR)=75.967 E(VDW )=25.446 E(CDIH)=37.069 E(NOE )=17.984 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1602.256 E(kin)=804.141 temperature=1002.880 | | Etotal =798.115 grad(E)=68.388 E(BOND)=289.238 E(ANGL)=350.558 | | E(IMPR)=61.910 E(VDW )=27.576 E(CDIH)=36.603 E(NOE )=32.231 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1627.889 E(kin)=808.574 temperature=1008.408 | | Etotal =819.315 grad(E)=69.896 E(BOND)=298.675 E(ANGL)=361.356 | | E(IMPR)=67.171 E(VDW )=32.240 E(CDIH)=36.278 E(NOE )=23.596 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1634.960 E(kin)=762.583 temperature=951.052 | | Etotal =872.377 grad(E)=71.880 E(BOND)=313.990 E(ANGL)=378.475 | | E(IMPR)=79.183 E(VDW )=34.592 E(CDIH)=41.007 E(NOE )=25.130 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1635.080 E(kin)=745.805 temperature=930.127 | | Etotal =889.275 grad(E)=72.699 E(BOND)=299.354 E(ANGL)=393.476 | | E(IMPR)=84.412 E(VDW )=35.052 E(CDIH)=56.945 E(NOE )=20.037 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1628.854 E(kin)=803.172 temperature=1001.672 | | Etotal =825.682 grad(E)=70.536 E(BOND)=301.137 E(ANGL)=355.067 | | E(IMPR)=78.323 E(VDW )=36.084 E(CDIH)=39.293 E(NOE )=15.779 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1614.826 E(kin)=800.001 temperature=997.717 | | Etotal =814.825 grad(E)=65.883 E(BOND)=267.022 E(ANGL)=389.107 | | E(IMPR)=82.544 E(VDW )=36.345 E(CDIH)=27.227 E(NOE )=12.579 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1606.062 E(kin)=824.184 temperature=1027.877 | | Etotal =781.878 grad(E)=67.818 E(BOND)=272.484 E(ANGL)=374.421 | | E(IMPR)=57.045 E(VDW )=37.747 E(CDIH)=28.079 E(NOE )=12.103 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1618.813 E(kin)=796.665 temperature=993.557 | | Etotal =822.148 grad(E)=68.871 E(BOND)=306.297 E(ANGL)=336.331 | | E(IMPR)=88.046 E(VDW )=33.984 E(CDIH)=27.970 E(NOE )=29.521 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1645.794 E(kin)=885.772 temperature=1104.686 | | Etotal =760.021 grad(E)=65.012 E(BOND)=255.977 E(ANGL)=368.654 | | E(IMPR)=59.446 E(VDW )=29.702 E(CDIH)=33.146 E(NOE )=13.097 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1648.958 E(kin)=819.285 temperature=1021.767 | | Etotal =829.673 grad(E)=69.628 E(BOND)=299.941 E(ANGL)=358.755 | | E(IMPR)=97.868 E(VDW )=27.279 E(CDIH)=32.445 E(NOE )=13.385 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1656.596 E(kin)=807.411 temperature=1006.959 | | Etotal =849.185 grad(E)=69.117 E(BOND)=295.201 E(ANGL)=379.363 | | E(IMPR)=91.035 E(VDW )=26.326 E(CDIH)=37.636 E(NOE )=19.624 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1654.201 E(kin)=783.888 temperature=977.622 | | Etotal =870.313 grad(E)=67.275 E(BOND)=272.796 E(ANGL)=394.029 | | E(IMPR)=105.434 E(VDW )=26.205 E(CDIH)=39.444 E(NOE )=32.404 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1659.391 E(kin)=810.135 temperature=1010.356 | | Etotal =849.256 grad(E)=71.628 E(BOND)=271.398 E(ANGL)=390.353 | | E(IMPR)=95.845 E(VDW )=24.084 E(CDIH)=40.734 E(NOE )=26.843 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1639.481 E(kin)=822.311 temperature=1025.540 | | Etotal =817.170 grad(E)=69.553 E(BOND)=293.799 E(ANGL)=363.019 | | E(IMPR)=87.075 E(VDW )=23.532 E(CDIH)=35.449 E(NOE )=14.297 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1615.394 E(kin)=800.671 temperature=998.553 | | Etotal =814.723 grad(E)=69.924 E(BOND)=317.956 E(ANGL)=341.674 | | E(IMPR)=87.944 E(VDW )=22.539 E(CDIH)=30.422 E(NOE )=14.187 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1598.858 E(kin)=812.281 temperature=1013.032 | | Etotal =786.577 grad(E)=70.327 E(BOND)=269.659 E(ANGL)=360.213 | | E(IMPR)=85.583 E(VDW )=22.821 E(CDIH)=28.936 E(NOE )=19.365 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1616.096 E(kin)=826.051 temperature=1030.206 | | Etotal =790.045 grad(E)=68.544 E(BOND)=282.701 E(ANGL)=351.939 | | E(IMPR)=78.168 E(VDW )=22.010 E(CDIH)=36.737 E(NOE )=18.490 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1622.788 E(kin)=799.081 temperature=996.570 | | Etotal =823.707 grad(E)=69.639 E(BOND)=303.948 E(ANGL)=371.106 | | E(IMPR)=72.724 E(VDW )=21.540 E(CDIH)=34.532 E(NOE )=19.857 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1581.992 E(kin)=834.225 temperature=1040.399 | | Etotal =747.768 grad(E)=65.684 E(BOND)=271.927 E(ANGL)=337.617 | | E(IMPR)=71.903 E(VDW )=20.612 E(CDIH)=30.451 E(NOE )=15.257 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1582.725 E(kin)=784.878 temperature=978.856 | | Etotal =797.847 grad(E)=70.700 E(BOND)=255.205 E(ANGL)=393.219 | | E(IMPR)=75.139 E(VDW )=19.532 E(CDIH)=29.352 E(NOE )=25.400 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1604.652 E(kin)=798.757 temperature=996.165 | | Etotal =805.896 grad(E)=67.952 E(BOND)=299.817 E(ANGL)=353.318 | | E(IMPR)=80.837 E(VDW )=18.708 E(CDIH)=32.372 E(NOE )=20.844 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1604.518 E(kin)=778.202 temperature=970.531 | | Etotal =826.316 grad(E)=68.872 E(BOND)=331.489 E(ANGL)=349.918 | | E(IMPR)=69.821 E(VDW )=18.523 E(CDIH)=36.205 E(NOE )=20.360 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1620.850 E(kin)=790.203 temperature=985.497 | | Etotal =830.647 grad(E)=69.392 E(BOND)=281.000 E(ANGL)=387.986 | | E(IMPR)=87.230 E(VDW )=19.203 E(CDIH)=35.454 E(NOE )=19.775 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1615.877 E(kin)=834.859 temperature=1041.190 | | Etotal =781.018 grad(E)=69.992 E(BOND)=274.079 E(ANGL)=360.983 | | E(IMPR)=74.885 E(VDW )=20.075 E(CDIH)=33.886 E(NOE )=17.110 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1598.442 E(kin)=797.482 temperature=994.576 | | Etotal =800.960 grad(E)=69.748 E(BOND)=290.748 E(ANGL)=359.750 | | E(IMPR)=83.695 E(VDW )=20.655 E(CDIH)=27.730 E(NOE )=18.383 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1577.814 E(kin)=831.454 temperature=1036.944 | | Etotal =746.360 grad(E)=67.405 E(BOND)=258.517 E(ANGL)=348.223 | | E(IMPR)=72.032 E(VDW )=20.231 E(CDIH)=33.782 E(NOE )=13.574 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1603.040 E(kin)=805.988 temperature=1005.184 | | Etotal =797.052 grad(E)=69.330 E(BOND)=324.174 E(ANGL)=330.945 | | E(IMPR)=78.240 E(VDW )=21.925 E(CDIH)=29.897 E(NOE )=11.872 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1610.682 E(kin)=846.545 temperature=1055.765 | | Etotal =764.137 grad(E)=65.551 E(BOND)=266.236 E(ANGL)=357.028 | | E(IMPR)=72.600 E(VDW )=22.173 E(CDIH)=29.832 E(NOE )=16.267 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1625.570 E(kin)=807.134 temperature=1006.613 | | Etotal =818.436 grad(E)=66.109 E(BOND)=295.232 E(ANGL)=365.647 | | E(IMPR)=85.561 E(VDW )=22.932 E(CDIH)=33.452 E(NOE )=15.611 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1623.427 E(kin)=824.441 temperature=1028.197 | | Etotal =798.986 grad(E)=67.193 E(BOND)=282.997 E(ANGL)=376.000 | | E(IMPR)=74.428 E(VDW )=22.623 E(CDIH)=25.227 E(NOE )=17.709 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1623.463 E(kin)=807.875 temperature=1007.537 | | Etotal =815.588 grad(E)=68.301 E(BOND)=275.931 E(ANGL)=384.885 | | E(IMPR)=86.173 E(VDW )=19.304 E(CDIH)=27.253 E(NOE )=22.041 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1594.230 E(kin)=778.267 temperature=970.612 | | Etotal =815.963 grad(E)=69.547 E(BOND)=294.671 E(ANGL)=376.201 | | E(IMPR)=80.232 E(VDW )=19.169 E(CDIH)=31.921 E(NOE )=13.770 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1604.512 E(kin)=790.172 temperature=985.458 | | Etotal =814.341 grad(E)=66.717 E(BOND)=273.470 E(ANGL)=394.873 | | E(IMPR)=78.366 E(VDW )=18.509 E(CDIH)=32.263 E(NOE )=16.860 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1610.543 E(kin)=777.798 temperature=970.027 | | Etotal =832.744 grad(E)=69.714 E(BOND)=323.477 E(ANGL)=352.154 | | E(IMPR)=85.049 E(VDW )=19.962 E(CDIH)=28.206 E(NOE )=23.897 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1617.920 E(kin)=798.743 temperature=996.149 | | Etotal =819.177 grad(E)=68.473 E(BOND)=295.834 E(ANGL)=383.985 | | E(IMPR)=71.359 E(VDW )=20.160 E(CDIH)=28.390 E(NOE )=19.449 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1593.948 E(kin)=769.215 temperature=959.323 | | Etotal =824.732 grad(E)=69.206 E(BOND)=281.531 E(ANGL)=383.747 | | E(IMPR)=93.419 E(VDW )=22.334 E(CDIH)=29.017 E(NOE )=14.685 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1608.231 E(kin)=767.564 temperature=957.263 | | Etotal =840.667 grad(E)=68.856 E(BOND)=303.865 E(ANGL)=372.704 | | E(IMPR)=90.905 E(VDW )=24.621 E(CDIH)=25.542 E(NOE )=23.031 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1634.248 E(kin)=809.256 temperature=1009.260 | | Etotal =824.991 grad(E)=66.996 E(BOND)=301.464 E(ANGL)=379.604 | | E(IMPR)=81.663 E(VDW )=25.343 E(CDIH)=22.543 E(NOE )=14.375 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1603.553 E(kin)=813.953 temperature=1015.117 | | Etotal =789.600 grad(E)=64.795 E(BOND)=264.327 E(ANGL)=381.859 | | E(IMPR)=77.135 E(VDW )=27.578 E(CDIH)=28.180 E(NOE )=10.520 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1600.872 E(kin)=784.352 temperature=978.200 | | Etotal =816.521 grad(E)=66.831 E(BOND)=279.567 E(ANGL)=384.011 | | E(IMPR)=84.804 E(VDW )=29.095 E(CDIH)=24.590 E(NOE )=14.454 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1611.176 E(kin)=844.319 temperature=1052.988 | | Etotal =766.856 grad(E)=65.387 E(BOND)=240.362 E(ANGL)=372.763 | | E(IMPR)=96.195 E(VDW )=25.969 E(CDIH)=20.896 E(NOE )=10.670 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1625.593 E(kin)=774.844 temperature=966.342 | | Etotal =850.749 grad(E)=69.851 E(BOND)=298.608 E(ANGL)=399.120 | | E(IMPR)=91.946 E(VDW )=24.780 E(CDIH)=20.615 E(NOE )=15.680 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1599.561 E(kin)=820.038 temperature=1022.706 | | Etotal =779.523 grad(E)=66.622 E(BOND)=281.882 E(ANGL)=365.760 | | E(IMPR)=70.165 E(VDW )=24.111 E(CDIH)=19.962 E(NOE )=17.643 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1599.356 E(kin)=788.823 temperature=983.776 | | Etotal =810.533 grad(E)=68.969 E(BOND)=301.008 E(ANGL)=352.250 | | E(IMPR)=94.710 E(VDW )=24.493 E(CDIH)=18.975 E(NOE )=19.097 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1616.296 E(kin)=829.115 temperature=1034.026 | | Etotal =787.181 grad(E)=65.654 E(BOND)=254.318 E(ANGL)=387.206 | | E(IMPR)=79.711 E(VDW )=26.995 E(CDIH)=24.506 E(NOE )=14.446 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1625.619 E(kin)=762.238 temperature=950.621 | | Etotal =863.381 grad(E)=70.958 E(BOND)=326.490 E(ANGL)=388.089 | | E(IMPR)=76.348 E(VDW )=29.020 E(CDIH)=25.954 E(NOE )=17.481 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2836.934 E(kin)=790.202 temperature=985.496 | | Etotal =2046.732 grad(E)=153.241 E(BOND)=307.628 E(ANGL)=939.293 | | E(IMPR)=725.151 E(VDW )=27.110 E(CDIH)=31.185 E(NOE )=16.364 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1864.490 E(kin)=859.644 temperature=1072.100 | | Etotal =1004.846 grad(E)=104.845 E(BOND)=294.146 E(ANGL)=444.857 | | E(IMPR)=182.817 E(VDW )=27.852 E(CDIH)=27.655 E(NOE )=27.519 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1736.735 E(kin)=850.304 temperature=1060.452 | | Etotal =886.432 grad(E)=95.598 E(BOND)=234.037 E(ANGL)=436.483 | | E(IMPR)=143.675 E(VDW )=26.757 E(CDIH)=25.496 E(NOE )=19.984 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1721.583 E(kin)=788.985 temperature=983.978 | | Etotal =932.598 grad(E)=97.028 E(BOND)=293.931 E(ANGL)=401.847 | | E(IMPR)=161.342 E(VDW )=26.081 E(CDIH)=28.491 E(NOE )=20.908 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1737.080 E(kin)=849.323 temperature=1059.229 | | Etotal =887.757 grad(E)=96.684 E(BOND)=290.968 E(ANGL)=380.800 | | E(IMPR)=137.369 E(VDW )=21.701 E(CDIH)=25.588 E(NOE )=31.331 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1729.253 E(kin)=737.969 temperature=920.355 | | Etotal =991.283 grad(E)=101.481 E(BOND)=258.378 E(ANGL)=488.047 | | E(IMPR)=167.945 E(VDW )=19.140 E(CDIH)=29.310 E(NOE )=28.463 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1735.638 E(kin)=737.503 temperature=919.774 | | Etotal =998.135 grad(E)=100.202 E(BOND)=318.565 E(ANGL)=405.941 | | E(IMPR)=180.214 E(VDW )=20.713 E(CDIH)=35.865 E(NOE )=36.836 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1754.561 E(kin)=814.970 temperature=1016.385 | | Etotal =939.592 grad(E)=101.367 E(BOND)=278.559 E(ANGL)=446.116 | | E(IMPR)=128.843 E(VDW )=20.411 E(CDIH)=38.040 E(NOE )=27.622 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1723.946 E(kin)=807.909 temperature=1007.579 | | Etotal =916.038 grad(E)=96.034 E(BOND)=243.123 E(ANGL)=433.838 | | E(IMPR)=159.228 E(VDW )=19.252 E(CDIH)=35.703 E(NOE )=24.894 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1727.236 E(kin)=782.515 temperature=975.909 | | Etotal =944.721 grad(E)=99.381 E(BOND)=325.408 E(ANGL)=414.739 | | E(IMPR)=135.012 E(VDW )=19.430 E(CDIH)=33.466 E(NOE )=16.666 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1704.602 E(kin)=818.359 temperature=1020.612 | | Etotal =886.242 grad(E)=99.701 E(BOND)=261.469 E(ANGL)=408.578 | | E(IMPR)=139.252 E(VDW )=19.520 E(CDIH)=32.738 E(NOE )=24.686 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1721.971 E(kin)=786.603 temperature=981.008 | | Etotal =935.368 grad(E)=100.973 E(BOND)=302.830 E(ANGL)=411.168 | | E(IMPR)=146.694 E(VDW )=17.947 E(CDIH)=26.546 E(NOE )=30.183 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1717.606 E(kin)=842.981 temperature=1051.319 | | Etotal =874.625 grad(E)=94.730 E(BOND)=258.409 E(ANGL)=418.431 | | E(IMPR)=130.671 E(VDW )=18.731 E(CDIH)=24.865 E(NOE )=23.519 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1718.986 E(kin)=761.637 temperature=949.871 | | Etotal =957.349 grad(E)=101.513 E(BOND)=294.639 E(ANGL)=439.980 | | E(IMPR)=165.635 E(VDW )=19.409 E(CDIH)=21.524 E(NOE )=16.161 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1709.276 E(kin)=793.592 temperature=989.724 | | Etotal =915.684 grad(E)=99.811 E(BOND)=317.547 E(ANGL)=409.165 | | E(IMPR)=122.338 E(VDW )=19.063 E(CDIH)=21.605 E(NOE )=25.966 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1716.722 E(kin)=796.512 temperature=993.366 | | Etotal =920.210 grad(E)=101.009 E(BOND)=290.800 E(ANGL)=404.771 | | E(IMPR)=160.670 E(VDW )=18.503 E(CDIH)=27.249 E(NOE )=18.217 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1701.773 E(kin)=813.375 temperature=1014.396 | | Etotal =888.398 grad(E)=96.771 E(BOND)=283.465 E(ANGL)=412.416 | | E(IMPR)=120.703 E(VDW )=19.065 E(CDIH)=32.278 E(NOE )=20.471 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1725.084 E(kin)=781.469 temperature=974.605 | | Etotal =943.614 grad(E)=98.841 E(BOND)=321.162 E(ANGL)=395.419 | | E(IMPR)=151.368 E(VDW )=18.632 E(CDIH)=31.774 E(NOE )=25.260 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1709.087 E(kin)=731.810 temperature=912.673 | | Etotal =977.277 grad(E)=97.826 E(BOND)=312.155 E(ANGL)=444.332 | | E(IMPR)=139.005 E(VDW )=19.789 E(CDIH)=26.233 E(NOE )=35.762 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1715.372 E(kin)=766.100 temperature=955.437 | | Etotal =949.272 grad(E)=98.719 E(BOND)=341.576 E(ANGL)=417.327 | | E(IMPR)=116.576 E(VDW )=20.055 E(CDIH)=31.537 E(NOE )=22.202 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1726.904 E(kin)=793.368 temperature=989.444 | | Etotal =933.536 grad(E)=101.747 E(BOND)=307.672 E(ANGL)=412.969 | | E(IMPR)=133.888 E(VDW )=19.682 E(CDIH)=35.825 E(NOE )=23.502 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1731.951 E(kin)=787.466 temperature=982.084 | | Etotal =944.485 grad(E)=103.880 E(BOND)=312.289 E(ANGL)=418.847 | | E(IMPR)=135.116 E(VDW )=20.399 E(CDIH)=33.743 E(NOE )=24.091 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1696.901 E(kin)=800.016 temperature=997.736 | | Etotal =896.885 grad(E)=99.327 E(BOND)=284.656 E(ANGL)=425.976 | | E(IMPR)=115.192 E(VDW )=20.491 E(CDIH)=26.974 E(NOE )=23.597 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1696.950 E(kin)=808.263 temperature=1008.021 | | Etotal =888.687 grad(E)=96.337 E(BOND)=269.379 E(ANGL)=410.920 | | E(IMPR)=144.610 E(VDW )=20.012 E(CDIH)=23.874 E(NOE )=19.892 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1696.008 E(kin)=785.802 temperature=980.008 | | Etotal =910.206 grad(E)=99.084 E(BOND)=316.757 E(ANGL)=427.910 | | E(IMPR)=101.289 E(VDW )=20.703 E(CDIH)=25.667 E(NOE )=17.881 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1727.956 E(kin)=780.797 temperature=973.767 | | Etotal =947.159 grad(E)=104.223 E(BOND)=306.096 E(ANGL)=434.352 | | E(IMPR)=138.628 E(VDW )=20.761 E(CDIH)=30.215 E(NOE )=17.107 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1704.807 E(kin)=802.505 temperature=1000.840 | | Etotal =902.302 grad(E)=98.086 E(BOND)=323.704 E(ANGL)=387.042 | | E(IMPR)=120.741 E(VDW )=19.831 E(CDIH)=30.933 E(NOE )=20.051 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1678.105 E(kin)=820.870 temperature=1023.744 | | Etotal =857.235 grad(E)=93.245 E(BOND)=294.744 E(ANGL)=390.917 | | E(IMPR)=115.925 E(VDW )=16.896 E(CDIH)=26.004 E(NOE )=12.750 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1679.924 E(kin)=809.483 temperature=1009.543 | | Etotal =870.441 grad(E)=94.652 E(BOND)=303.749 E(ANGL)=387.132 | | E(IMPR)=119.230 E(VDW )=16.748 E(CDIH)=25.825 E(NOE )=17.756 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1705.821 E(kin)=777.487 temperature=969.638 | | Etotal =928.334 grad(E)=97.966 E(BOND)=276.727 E(ANGL)=439.980 | | E(IMPR)=135.657 E(VDW )=17.553 E(CDIH)=36.496 E(NOE )=21.921 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1710.542 E(kin)=780.068 temperature=972.858 | | Etotal =930.474 grad(E)=99.010 E(BOND)=314.181 E(ANGL)=421.334 | | E(IMPR)=112.288 E(VDW )=17.690 E(CDIH)=39.804 E(NOE )=25.177 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1710.906 E(kin)=746.724 temperature=931.273 | | Etotal =964.182 grad(E)=99.295 E(BOND)=323.724 E(ANGL)=464.815 | | E(IMPR)=117.792 E(VDW )=16.354 E(CDIH)=24.408 E(NOE )=17.089 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1690.183 E(kin)=813.493 temperature=1014.544 | | Etotal =876.690 grad(E)=94.085 E(BOND)=311.291 E(ANGL)=415.543 | | E(IMPR)=91.998 E(VDW )=16.048 E(CDIH)=24.940 E(NOE )=16.870 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1684.648 E(kin)=787.819 temperature=982.524 | | Etotal =896.830 grad(E)=97.178 E(BOND)=320.226 E(ANGL)=393.153 | | E(IMPR)=122.527 E(VDW )=16.836 E(CDIH)=25.808 E(NOE )=18.280 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1694.150 E(kin)=803.606 temperature=1002.212 | | Etotal =890.544 grad(E)=95.943 E(BOND)=319.235 E(ANGL)=380.649 | | E(IMPR)=121.308 E(VDW )=17.548 E(CDIH)=26.818 E(NOE )=24.986 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1709.729 E(kin)=804.305 temperature=1003.085 | | Etotal =905.423 grad(E)=98.754 E(BOND)=341.989 E(ANGL)=403.148 | | E(IMPR)=100.515 E(VDW )=17.438 E(CDIH)=28.700 E(NOE )=13.634 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1701.411 E(kin)=749.165 temperature=934.317 | | Etotal =952.246 grad(E)=101.469 E(BOND)=315.525 E(ANGL)=447.355 | | E(IMPR)=123.887 E(VDW )=16.799 E(CDIH)=26.173 E(NOE )=22.508 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1679.932 E(kin)=788.308 temperature=983.134 | | Etotal =891.624 grad(E)=96.926 E(BOND)=298.664 E(ANGL)=398.982 | | E(IMPR)=120.438 E(VDW )=16.360 E(CDIH)=26.832 E(NOE )=30.348 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1690.001 E(kin)=814.606 temperature=1015.932 | | Etotal =875.395 grad(E)=95.553 E(BOND)=266.143 E(ANGL)=416.753 | | E(IMPR)=127.437 E(VDW )=17.584 E(CDIH)=29.896 E(NOE )=17.583 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1694.480 E(kin)=816.511 temperature=1018.308 | | Etotal =877.969 grad(E)=97.028 E(BOND)=285.920 E(ANGL)=383.924 | | E(IMPR)=135.414 E(VDW )=19.496 E(CDIH)=30.175 E(NOE )=23.039 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1701.838 E(kin)=801.733 temperature=999.877 | | Etotal =900.106 grad(E)=95.928 E(BOND)=290.427 E(ANGL)=429.479 | | E(IMPR)=102.833 E(VDW )=21.122 E(CDIH)=37.906 E(NOE )=18.338 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1689.688 E(kin)=806.169 temperature=1005.409 | | Etotal =883.520 grad(E)=96.404 E(BOND)=316.049 E(ANGL)=402.280 | | E(IMPR)=99.646 E(VDW )=22.194 E(CDIH)=29.747 E(NOE )=13.603 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1683.748 E(kin)=810.904 temperature=1011.314 | | Etotal =872.845 grad(E)=97.135 E(BOND)=292.188 E(ANGL)=407.474 | | E(IMPR)=107.507 E(VDW )=24.658 E(CDIH)=27.245 E(NOE )=13.774 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1679.405 E(kin)=793.134 temperature=989.153 | | Etotal =886.271 grad(E)=94.648 E(BOND)=272.203 E(ANGL)=436.985 | | E(IMPR)=113.415 E(VDW )=26.546 E(CDIH)=22.438 E(NOE )=14.684 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1732.879 E(kin)=751.113 temperature=936.747 | | Etotal =981.766 grad(E)=104.610 E(BOND)=312.059 E(ANGL)=468.705 | | E(IMPR)=132.556 E(VDW )=27.655 E(CDIH)=21.139 E(NOE )=19.652 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1698.902 E(kin)=815.834 temperature=1017.463 | | Etotal =883.068 grad(E)=98.389 E(BOND)=318.211 E(ANGL)=366.595 | | E(IMPR)=122.671 E(VDW )=26.614 E(CDIH)=21.672 E(NOE )=27.305 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1715.440 E(kin)=802.743 temperature=1001.137 | | Etotal =912.697 grad(E)=103.749 E(BOND)=303.509 E(ANGL)=391.182 | | E(IMPR)=159.003 E(VDW )=26.165 E(CDIH)=16.310 E(NOE )=16.528 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1702.635 E(kin)=809.367 temperature=1009.397 | | Etotal =893.269 grad(E)=101.979 E(BOND)=270.263 E(ANGL)=410.146 | | E(IMPR)=142.715 E(VDW )=22.935 E(CDIH)=14.520 E(NOE )=32.691 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1690.334 E(kin)=815.295 temperature=1016.791 | | Etotal =875.039 grad(E)=101.390 E(BOND)=294.180 E(ANGL)=389.550 | | E(IMPR)=126.291 E(VDW )=21.181 E(CDIH)=14.301 E(NOE )=29.535 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1685.930 E(kin)=790.937 temperature=986.412 | | Etotal =894.994 grad(E)=97.212 E(BOND)=281.308 E(ANGL)=402.967 | | E(IMPR)=154.802 E(VDW )=18.548 E(CDIH)=20.412 E(NOE )=16.957 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1701.680 E(kin)=818.822 temperature=1021.190 | | Etotal =882.858 grad(E)=101.571 E(BOND)=229.343 E(ANGL)=467.820 | | E(IMPR)=134.321 E(VDW )=16.898 E(CDIH)=19.729 E(NOE )=14.748 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1698.239 E(kin)=814.356 temperature=1015.620 | | Etotal =883.882 grad(E)=102.446 E(BOND)=279.385 E(ANGL)=393.958 | | E(IMPR)=147.741 E(VDW )=16.646 E(CDIH)=20.357 E(NOE )=25.795 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1707.726 E(kin)=779.712 temperature=972.414 | | Etotal =928.014 grad(E)=104.308 E(BOND)=295.694 E(ANGL)=413.346 | | E(IMPR)=158.311 E(VDW )=14.808 E(CDIH)=22.216 E(NOE )=23.639 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1734.115 E(kin)=762.398 temperature=950.821 | | Etotal =971.717 grad(E)=107.449 E(BOND)=315.898 E(ANGL)=418.591 | | E(IMPR)=159.201 E(VDW )=13.651 E(CDIH)=22.766 E(NOE )=41.609 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1717.740 E(kin)=794.378 temperature=990.704 | | Etotal =923.362 grad(E)=99.152 E(BOND)=273.603 E(ANGL)=438.213 | | E(IMPR)=148.505 E(VDW )=14.586 E(CDIH)=25.012 E(NOE )=23.443 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1725.793 E(kin)=791.128 temperature=986.651 | | Etotal =934.665 grad(E)=102.588 E(BOND)=274.405 E(ANGL)=454.160 | | E(IMPR)=132.024 E(VDW )=14.975 E(CDIH)=29.682 E(NOE )=29.419 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1709.442 E(kin)=802.358 temperature=1000.657 | | Etotal =907.083 grad(E)=100.717 E(BOND)=265.332 E(ANGL)=429.326 | | E(IMPR)=146.386 E(VDW )=13.884 E(CDIH)=19.674 E(NOE )=32.482 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1676.444 E(kin)=802.432 temperature=1000.749 | | Etotal =874.012 grad(E)=96.589 E(BOND)=281.003 E(ANGL)=414.019 | | E(IMPR)=118.039 E(VDW )=15.195 E(CDIH)=23.442 E(NOE )=22.313 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1691.873 E(kin)=791.099 temperature=986.615 | | Etotal =900.774 grad(E)=99.991 E(BOND)=318.284 E(ANGL)=386.513 | | E(IMPR)=129.170 E(VDW )=16.127 E(CDIH)=19.980 E(NOE )=30.699 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1670.361 E(kin)=815.895 temperature=1017.539 | | Etotal =854.466 grad(E)=95.716 E(BOND)=309.886 E(ANGL)=384.069 | | E(IMPR)=101.495 E(VDW )=18.057 E(CDIH)=16.067 E(NOE )=24.892 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1688.989 E(kin)=805.964 temperature=1005.153 | | Etotal =883.025 grad(E)=98.153 E(BOND)=267.375 E(ANGL)=425.751 | | E(IMPR)=126.158 E(VDW )=19.754 E(CDIH)=18.765 E(NOE )=25.223 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1703.590 E(kin)=811.269 temperature=1011.769 | | Etotal =892.322 grad(E)=98.068 E(BOND)=295.574 E(ANGL)=396.094 | | E(IMPR)=131.521 E(VDW )=21.103 E(CDIH)=14.129 E(NOE )=33.900 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1686.540 E(kin)=838.760 temperature=1046.055 | | Etotal =847.780 grad(E)=97.489 E(BOND)=282.066 E(ANGL)=372.492 | | E(IMPR)=129.883 E(VDW )=19.166 E(CDIH)=15.327 E(NOE )=28.846 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1700.599 E(kin)=797.742 temperature=994.900 | | Etotal =902.856 grad(E)=100.012 E(BOND)=280.772 E(ANGL)=437.669 | | E(IMPR)=128.331 E(VDW )=19.179 E(CDIH)=19.246 E(NOE )=17.659 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1702.478 E(kin)=804.684 temperature=1003.557 | | Etotal =897.794 grad(E)=101.364 E(BOND)=268.421 E(ANGL)=434.115 | | E(IMPR)=130.740 E(VDW )=20.417 E(CDIH)=25.272 E(NOE )=18.829 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1694.230 E(kin)=781.995 temperature=975.260 | | Etotal =912.235 grad(E)=99.966 E(BOND)=302.727 E(ANGL)=421.539 | | E(IMPR)=123.911 E(VDW )=21.098 E(CDIH)=22.068 E(NOE )=20.893 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1689.442 E(kin)=861.483 temperature=1074.394 | | Etotal =827.959 grad(E)=100.100 E(BOND)=284.246 E(ANGL)=375.762 | | E(IMPR)=112.326 E(VDW )=21.353 E(CDIH)=20.564 E(NOE )=13.709 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1696.489 E(kin)=799.325 temperature=996.874 | | Etotal =897.164 grad(E)=101.258 E(BOND)=281.327 E(ANGL)=410.356 | | E(IMPR)=141.128 E(VDW )=20.676 E(CDIH)=23.794 E(NOE )=19.883 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1691.402 E(kin)=820.995 temperature=1023.899 | | Etotal =870.407 grad(E)=98.078 E(BOND)=284.273 E(ANGL)=418.530 | | E(IMPR)=117.627 E(VDW )=19.756 E(CDIH)=25.379 E(NOE )=4.841 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1683.267 E(kin)=840.471 temperature=1048.188 | | Etotal =842.797 grad(E)=96.950 E(BOND)=272.329 E(ANGL)=398.228 | | E(IMPR)=120.764 E(VDW )=17.465 E(CDIH)=17.110 E(NOE )=16.900 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1676.055 E(kin)=781.063 temperature=974.099 | | Etotal =894.992 grad(E)=102.167 E(BOND)=279.546 E(ANGL)=415.787 | | E(IMPR)=142.594 E(VDW )=16.003 E(CDIH)=18.002 E(NOE )=23.060 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1704.307 E(kin)=798.147 temperature=995.404 | | Etotal =906.160 grad(E)=101.436 E(BOND)=330.511 E(ANGL)=389.419 | | E(IMPR)=122.821 E(VDW )=16.406 E(CDIH)=32.569 E(NOE )=14.434 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1666.899 E(kin)=842.041 temperature=1050.146 | | Etotal =824.858 grad(E)=94.554 E(BOND)=245.131 E(ANGL)=411.214 | | E(IMPR)=114.527 E(VDW )=15.694 E(CDIH)=28.096 E(NOE )=10.196 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1680.801 E(kin)=836.525 temperature=1043.267 | | Etotal =844.276 grad(E)=97.055 E(BOND)=275.020 E(ANGL)=391.722 | | E(IMPR)=115.060 E(VDW )=14.623 E(CDIH)=24.942 E(NOE )=22.909 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1698.738 E(kin)=784.649 temperature=978.571 | | Etotal =914.089 grad(E)=103.549 E(BOND)=333.418 E(ANGL)=409.525 | | E(IMPR)=109.052 E(VDW )=14.477 E(CDIH)=21.453 E(NOE )=26.162 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1699.256 E(kin)=827.496 temperature=1032.007 | | Etotal =871.760 grad(E)=100.456 E(BOND)=291.258 E(ANGL)=414.201 | | E(IMPR)=100.232 E(VDW )=14.871 E(CDIH)=9.547 E(NOE )=41.651 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1735.589 E(kin)=744.329 temperature=928.286 | | Etotal =991.260 grad(E)=110.269 E(BOND)=320.510 E(ANGL)=471.006 | | E(IMPR)=134.873 E(VDW )=14.166 E(CDIH)=12.425 E(NOE )=38.281 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1721.634 E(kin)=798.329 temperature=995.631 | | Etotal =923.306 grad(E)=108.954 E(BOND)=311.019 E(ANGL)=435.862 | | E(IMPR)=115.464 E(VDW )=13.316 E(CDIH)=16.638 E(NOE )=31.006 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1727.067 E(kin)=759.740 temperature=947.505 | | Etotal =967.327 grad(E)=111.129 E(BOND)=315.297 E(ANGL)=465.023 | | E(IMPR)=125.963 E(VDW )=14.387 E(CDIH)=18.565 E(NOE )=28.093 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1736.614 E(kin)=772.784 temperature=963.773 | | Etotal =963.830 grad(E)=109.916 E(BOND)=309.623 E(ANGL)=464.514 | | E(IMPR)=133.347 E(VDW )=13.722 E(CDIH)=23.846 E(NOE )=18.776 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1704.265 E(kin)=834.997 temperature=1041.362 | | Etotal =869.268 grad(E)=106.856 E(BOND)=223.209 E(ANGL)=434.588 | | E(IMPR)=153.825 E(VDW )=12.975 E(CDIH)=20.385 E(NOE )=24.287 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1698.428 E(kin)=788.131 temperature=982.913 | | Etotal =910.297 grad(E)=106.120 E(BOND)=311.662 E(ANGL)=397.022 | | E(IMPR)=143.421 E(VDW )=13.204 E(CDIH)=18.178 E(NOE )=26.810 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1692.564 E(kin)=774.520 temperature=965.939 | | Etotal =918.044 grad(E)=105.697 E(BOND)=287.734 E(ANGL)=417.251 | | E(IMPR)=158.354 E(VDW )=14.665 E(CDIH)=17.140 E(NOE )=22.899 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1702.090 E(kin)=783.668 temperature=977.348 | | Etotal =918.421 grad(E)=106.024 E(BOND)=258.879 E(ANGL)=444.194 | | E(IMPR)=161.848 E(VDW )=15.005 E(CDIH)=15.810 E(NOE )=22.685 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1716.925 E(kin)=722.112 temperature=900.579 | | Etotal =994.812 grad(E)=106.252 E(BOND)=327.671 E(ANGL)=454.102 | | E(IMPR)=154.373 E(VDW )=15.604 E(CDIH)=18.732 E(NOE )=24.329 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1743.330 E(kin)=777.698 temperature=969.902 | | Etotal =965.632 grad(E)=103.833 E(BOND)=333.260 E(ANGL)=437.484 | | E(IMPR)=125.372 E(VDW )=15.505 E(CDIH)=27.590 E(NOE )=26.420 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1758.871 E(kin)=804.922 temperature=1003.854 | | Etotal =953.949 grad(E)=109.944 E(BOND)=299.004 E(ANGL)=448.308 | | E(IMPR)=144.433 E(VDW )=16.291 E(CDIH)=21.898 E(NOE )=24.015 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1721.427 E(kin)=794.065 temperature=990.314 | | Etotal =927.363 grad(E)=103.416 E(BOND)=323.741 E(ANGL)=412.632 | | E(IMPR)=133.132 E(VDW )=17.367 E(CDIH)=18.918 E(NOE )=21.572 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1694.701 E(kin)=855.329 temperature=1066.719 | | Etotal =839.372 grad(E)=95.446 E(BOND)=287.419 E(ANGL)=391.368 | | E(IMPR)=104.881 E(VDW )=18.850 E(CDIH)=14.001 E(NOE )=22.853 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1709.380 E(kin)=820.745 temperature=1023.588 | | Etotal =888.635 grad(E)=101.891 E(BOND)=278.116 E(ANGL)=435.466 | | E(IMPR)=124.756 E(VDW )=19.338 E(CDIH)=15.144 E(NOE )=15.814 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1722.698 E(kin)=796.073 temperature=992.818 | | Etotal =926.625 grad(E)=104.508 E(BOND)=298.101 E(ANGL)=426.624 | | E(IMPR)=133.367 E(VDW )=18.846 E(CDIH)=28.093 E(NOE )=21.594 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1719.559 E(kin)=806.188 temperature=1005.433 | | Etotal =913.372 grad(E)=102.135 E(BOND)=312.553 E(ANGL)=419.410 | | E(IMPR)=123.355 E(VDW )=18.936 E(CDIH)=22.165 E(NOE )=16.952 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1730.001 E(kin)=789.096 temperature=984.117 | | Etotal =940.905 grad(E)=104.925 E(BOND)=298.414 E(ANGL)=431.303 | | E(IMPR)=140.401 E(VDW )=18.804 E(CDIH)=29.155 E(NOE )=22.827 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1711.770 E(kin)=820.970 temperature=1023.869 | | Etotal =890.800 grad(E)=98.619 E(BOND)=278.895 E(ANGL)=437.303 | | E(IMPR)=115.031 E(VDW )=17.657 E(CDIH)=31.015 E(NOE )=10.899 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1717.478 E(kin)=776.121 temperature=967.935 | | Etotal =941.357 grad(E)=102.815 E(BOND)=356.250 E(ANGL)=419.009 | | E(IMPR)=106.094 E(VDW )=18.249 E(CDIH)=24.890 E(NOE )=16.866 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1727.197 E(kin)=809.890 temperature=1010.050 | | Etotal =917.307 grad(E)=104.255 E(BOND)=298.649 E(ANGL)=416.540 | | E(IMPR)=129.319 E(VDW )=17.907 E(CDIH)=21.657 E(NOE )=33.236 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1719.256 E(kin)=797.988 temperature=995.206 | | Etotal =921.269 grad(E)=105.076 E(BOND)=301.702 E(ANGL)=411.940 | | E(IMPR)=146.617 E(VDW )=17.092 E(CDIH)=13.958 E(NOE )=29.960 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1724.181 E(kin)=792.977 temperature=988.957 | | Etotal =931.204 grad(E)=103.331 E(BOND)=285.535 E(ANGL)=426.953 | | E(IMPR)=154.579 E(VDW )=16.482 E(CDIH)=19.772 E(NOE )=27.883 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1748.810 E(kin)=805.514 temperature=1004.592 | | Etotal =943.296 grad(E)=106.061 E(BOND)=278.008 E(ANGL)=456.884 | | E(IMPR)=135.218 E(VDW )=17.251 E(CDIH)=26.037 E(NOE )=29.897 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1727.254 E(kin)=802.440 temperature=1000.758 | | Etotal =924.815 grad(E)=102.896 E(BOND)=302.094 E(ANGL)=406.149 | | E(IMPR)=147.476 E(VDW )=16.798 E(CDIH)=27.434 E(NOE )=24.863 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1733.067 E(kin)=817.717 temperature=1019.812 | | Etotal =915.350 grad(E)=103.626 E(BOND)=321.009 E(ANGL)=419.810 | | E(IMPR)=107.559 E(VDW )=16.806 E(CDIH)=25.322 E(NOE )=24.844 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1716.849 E(kin)=821.878 temperature=1025.000 | | Etotal =894.971 grad(E)=100.125 E(BOND)=286.154 E(ANGL)=415.831 | | E(IMPR)=124.271 E(VDW )=16.846 E(CDIH)=28.970 E(NOE )=22.899 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1725.353 E(kin)=819.263 temperature=1021.739 | | Etotal =906.090 grad(E)=102.032 E(BOND)=318.023 E(ANGL)=396.480 | | E(IMPR)=122.395 E(VDW )=16.704 E(CDIH)=27.337 E(NOE )=25.151 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1699.075 E(kin)=762.862 temperature=951.400 | | Etotal =936.213 grad(E)=103.243 E(BOND)=339.067 E(ANGL)=416.572 | | E(IMPR)=116.807 E(VDW )=17.207 E(CDIH)=20.994 E(NOE )=25.566 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1684.627 E(kin)=804.982 temperature=1003.929 | | Etotal =879.646 grad(E)=99.153 E(BOND)=269.199 E(ANGL)=437.925 | | E(IMPR)=123.553 E(VDW )=16.894 E(CDIH)=16.593 E(NOE )=15.482 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1689.415 E(kin)=826.541 temperature=1030.816 | | Etotal =862.875 grad(E)=96.110 E(BOND)=291.389 E(ANGL)=419.722 | | E(IMPR)=98.203 E(VDW )=16.088 E(CDIH)=16.402 E(NOE )=21.072 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1697.316 E(kin)=827.058 temperature=1031.462 | | Etotal =870.258 grad(E)=99.675 E(BOND)=273.215 E(ANGL)=424.692 | | E(IMPR)=104.449 E(VDW )=15.979 E(CDIH)=16.668 E(NOE )=35.256 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1690.783 E(kin)=778.586 temperature=971.010 | | Etotal =912.197 grad(E)=102.686 E(BOND)=315.485 E(ANGL)=402.484 | | E(IMPR)=134.534 E(VDW )=14.412 E(CDIH)=13.997 E(NOE )=31.285 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1706.006 E(kin)=806.541 temperature=1005.873 | | Etotal =899.466 grad(E)=104.939 E(BOND)=286.050 E(ANGL)=420.192 | | E(IMPR)=134.024 E(VDW )=13.518 E(CDIH)=16.854 E(NOE )=28.829 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1696.445 E(kin)=799.536 temperature=997.137 | | Etotal =896.910 grad(E)=104.768 E(BOND)=301.234 E(ANGL)=426.996 | | E(IMPR)=115.748 E(VDW )=13.025 E(CDIH)=20.701 E(NOE )=19.207 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1726.229 E(kin)=759.650 temperature=947.394 | | Etotal =966.579 grad(E)=105.874 E(BOND)=319.061 E(ANGL)=441.160 | | E(IMPR)=123.979 E(VDW )=14.034 E(CDIH)=29.569 E(NOE )=38.775 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1736.976 E(kin)=782.778 temperature=976.238 | | Etotal =954.198 grad(E)=108.874 E(BOND)=334.173 E(ANGL)=420.399 | | E(IMPR)=146.060 E(VDW )=15.126 E(CDIH)=25.175 E(NOE )=13.264 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1720.720 E(kin)=775.887 temperature=967.643 | | Etotal =944.834 grad(E)=112.932 E(BOND)=283.226 E(ANGL)=428.943 | | E(IMPR)=168.451 E(VDW )=18.779 E(CDIH)=34.563 E(NOE )=10.872 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1715.481 E(kin)=793.307 temperature=989.368 | | Etotal =922.175 grad(E)=106.701 E(BOND)=306.297 E(ANGL)=409.704 | | E(IMPR)=131.890 E(VDW )=18.560 E(CDIH)=33.362 E(NOE )=22.361 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1709.434 E(kin)=835.781 temperature=1042.339 | | Etotal =873.653 grad(E)=101.136 E(BOND)=301.965 E(ANGL)=392.929 | | E(IMPR)=119.525 E(VDW )=20.304 E(CDIH)=21.876 E(NOE )=17.054 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1675.580 E(kin)=779.093 temperature=971.642 | | Etotal =896.487 grad(E)=96.608 E(BOND)=276.355 E(ANGL)=462.833 | | E(IMPR)=98.923 E(VDW )=18.435 E(CDIH)=25.774 E(NOE )=14.167 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1698.882 E(kin)=776.649 temperature=968.594 | | Etotal =922.233 grad(E)=103.670 E(BOND)=333.580 E(ANGL)=399.865 | | E(IMPR)=118.571 E(VDW )=18.216 E(CDIH)=26.706 E(NOE )=25.294 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1695.678 E(kin)=833.811 temperature=1039.883 | | Etotal =861.867 grad(E)=100.866 E(BOND)=280.681 E(ANGL)=405.370 | | E(IMPR)=112.607 E(VDW )=18.186 E(CDIH)=25.409 E(NOE )=19.614 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1702.047 E(kin)=744.089 temperature=927.986 | | Etotal =957.959 grad(E)=104.659 E(BOND)=343.453 E(ANGL)=423.971 | | E(IMPR)=128.138 E(VDW )=17.769 E(CDIH)=25.263 E(NOE )=19.365 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1704.594 E(kin)=771.263 temperature=961.877 | | Etotal =933.331 grad(E)=100.264 E(BOND)=307.525 E(ANGL)=440.688 | | E(IMPR)=113.257 E(VDW )=16.077 E(CDIH)=30.078 E(NOE )=25.706 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1705.922 E(kin)=820.386 temperature=1023.140 | | Etotal =885.536 grad(E)=101.089 E(BOND)=277.422 E(ANGL)=392.646 | | E(IMPR)=143.130 E(VDW )=18.380 E(CDIH)=32.801 E(NOE )=21.157 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1724.600 E(kin)=793.116 temperature=989.130 | | Etotal =931.484 grad(E)=102.643 E(BOND)=309.514 E(ANGL)=420.506 | | E(IMPR)=121.112 E(VDW )=22.534 E(CDIH)=26.541 E(NOE )=31.278 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1713.116 E(kin)=788.571 temperature=983.462 | | Etotal =924.545 grad(E)=105.236 E(BOND)=292.141 E(ANGL)=450.395 | | E(IMPR)=120.296 E(VDW )=24.882 E(CDIH)=21.365 E(NOE )=15.467 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1728.960 E(kin)=765.473 temperature=954.655 | | Etotal =963.488 grad(E)=106.169 E(BOND)=327.950 E(ANGL)=427.714 | | E(IMPR)=135.563 E(VDW )=24.917 E(CDIH)=25.742 E(NOE )=21.601 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1717.798 E(kin)=766.129 temperature=955.473 | | Etotal =951.670 grad(E)=103.927 E(BOND)=356.057 E(ANGL)=412.952 | | E(IMPR)=103.467 E(VDW )=25.712 E(CDIH)=23.841 E(NOE )=29.640 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1720.954 E(kin)=799.965 temperature=997.673 | | Etotal =920.988 grad(E)=103.876 E(BOND)=331.261 E(ANGL)=405.088 | | E(IMPR)=112.599 E(VDW )=24.015 E(CDIH)=25.886 E(NOE )=22.139 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1702.339 E(kin)=861.652 temperature=1074.605 | | Etotal =840.686 grad(E)=96.056 E(BOND)=286.614 E(ANGL)=396.750 | | E(IMPR)=90.471 E(VDW )=21.823 E(CDIH)=21.199 E(NOE )=23.829 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1703.237 E(kin)=821.068 temperature=1023.991 | | Etotal =882.169 grad(E)=99.627 E(BOND)=315.337 E(ANGL)=429.779 | | E(IMPR)=77.409 E(VDW )=20.127 E(CDIH)=17.431 E(NOE )=22.086 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1715.966 E(kin)=759.378 temperature=947.054 | | Etotal =956.588 grad(E)=106.130 E(BOND)=313.727 E(ANGL)=448.057 | | E(IMPR)=132.781 E(VDW )=19.858 E(CDIH)=19.312 E(NOE )=22.855 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1699.202 E(kin)=793.151 temperature=989.175 | | Etotal =906.050 grad(E)=103.307 E(BOND)=329.050 E(ANGL)=426.907 | | E(IMPR)=93.960 E(VDW )=20.203 E(CDIH)=19.721 E(NOE )=16.209 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1715.247 E(kin)=821.733 temperature=1024.820 | | Etotal =893.513 grad(E)=101.947 E(BOND)=271.901 E(ANGL)=457.973 | | E(IMPR)=110.400 E(VDW )=20.466 E(CDIH)=21.338 E(NOE )=11.436 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1739.805 E(kin)=784.919 temperature=978.908 | | Etotal =954.886 grad(E)=110.529 E(BOND)=320.236 E(ANGL)=422.698 | | E(IMPR)=133.102 E(VDW )=21.644 E(CDIH)=24.511 E(NOE )=32.695 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1719.670 E(kin)=782.597 temperature=976.011 | | Etotal =937.073 grad(E)=112.511 E(BOND)=311.298 E(ANGL)=422.502 | | E(IMPR)=134.436 E(VDW )=22.730 E(CDIH)=20.631 E(NOE )=25.477 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1699.266 E(kin)=804.864 temperature=1003.781 | | Etotal =894.402 grad(E)=102.248 E(BOND)=291.359 E(ANGL)=417.353 | | E(IMPR)=118.884 E(VDW )=24.013 E(CDIH)=21.299 E(NOE )=21.494 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2426.307 E(kin)=832.317 temperature=1038.020 | | Etotal =1593.990 grad(E)=110.117 E(BOND)=274.652 E(ANGL)=441.574 | | E(IMPR)=90.684 E(VDW )=19.869 E(CDIH)=743.874 E(NOE )=23.337 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1557.411 E(kin)=757.007 temperature=944.097 | | Etotal =800.404 grad(E)=82.185 E(BOND)=225.440 E(ANGL)=369.840 | | E(IMPR)=82.572 E(VDW )=11.606 E(CDIH)=24.314 E(NOE )=86.632 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993787 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1561.374 E(kin)=757.007 temperature=944.097 | | Etotal =804.367 grad(E)=82.187 E(BOND)=225.440 E(ANGL)=369.840 | | E(IMPR)=82.572 E(VDW )=15.569 E(CDIH)=24.314 E(NOE )=86.632 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1509.220 E(kin)=735.126 temperature=916.809 | | Etotal =774.094 grad(E)=83.332 E(BOND)=214.448 E(ANGL)=362.218 | | E(IMPR)=92.852 E(VDW )=13.868 E(CDIH)=34.296 E(NOE )=56.413 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01868 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1513.741 E(kin)=735.126 temperature=916.809 | | Etotal =778.615 grad(E)=83.334 E(BOND)=214.448 E(ANGL)=362.218 | | E(IMPR)=92.852 E(VDW )=18.389 E(CDIH)=34.296 E(NOE )=56.413 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1482.138 E(kin)=674.295 temperature=840.944 | | Etotal =807.843 grad(E)=83.451 E(BOND)=270.104 E(ANGL)=304.565 | | E(IMPR)=102.846 E(VDW )=19.913 E(CDIH)=31.567 E(NOE )=78.847 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989346 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1488.941 E(kin)=674.295 temperature=840.944 | | Etotal =814.645 grad(E)=83.455 E(BOND)=270.104 E(ANGL)=304.565 | | E(IMPR)=102.846 E(VDW )=26.716 E(CDIH)=31.567 E(NOE )=78.847 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1380.061 E(kin)=677.447 temperature=844.875 | | Etotal =702.613 grad(E)=78.494 E(BOND)=170.714 E(ANGL)=341.942 | | E(IMPR)=82.434 E(VDW )=19.052 E(CDIH)=10.173 E(NOE )=78.299 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05609 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1386.220 E(kin)=677.447 temperature=844.875 | | Etotal =708.773 grad(E)=78.494 E(BOND)=170.714 E(ANGL)=341.942 | | E(IMPR)=82.434 E(VDW )=25.211 E(CDIH)=10.173 E(NOE )=78.299 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1296.010 E(kin)=567.050 temperature=707.193 | | Etotal =728.960 grad(E)=81.882 E(BOND)=206.441 E(ANGL)=321.714 | | E(IMPR)=91.259 E(VDW )=22.101 E(CDIH)=19.709 E(NOE )=67.736 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.942924 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1302.973 E(kin)=567.050 temperature=707.193 | | Etotal =735.924 grad(E)=81.883 E(BOND)=206.441 E(ANGL)=321.714 | | E(IMPR)=91.259 E(VDW )=29.065 E(CDIH)=19.709 E(NOE )=67.736 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1229.189 E(kin)=545.504 temperature=680.323 | | Etotal =683.685 grad(E)=77.407 E(BOND)=189.034 E(ANGL)=279.536 | | E(IMPR)=91.182 E(VDW )=28.955 E(CDIH)=15.643 E(NOE )=79.334 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971890 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1238.155 E(kin)=545.504 temperature=680.323 | | Etotal =692.650 grad(E)=77.414 E(BOND)=189.034 E(ANGL)=279.536 | | E(IMPR)=91.182 E(VDW )=37.921 E(CDIH)=15.643 E(NOE )=79.334 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1153.719 E(kin)=516.618 temperature=644.298 | | Etotal =637.100 grad(E)=74.121 E(BOND)=182.386 E(ANGL)=271.517 | | E(IMPR)=69.269 E(VDW )=28.603 E(CDIH)=17.088 E(NOE )=68.237 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991227 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1161.969 E(kin)=516.618 temperature=644.298 | | Etotal =645.351 grad(E)=74.129 E(BOND)=182.386 E(ANGL)=271.517 | | E(IMPR)=69.269 E(VDW )=36.853 E(CDIH)=17.088 E(NOE )=68.237 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1094.658 E(kin)=498.181 temperature=621.304 | | Etotal =596.477 grad(E)=77.237 E(BOND)=163.691 E(ANGL)=242.506 | | E(IMPR)=77.062 E(VDW )=25.273 E(CDIH)=23.032 E(NOE )=64.913 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03551 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1101.007 E(kin)=498.181 temperature=621.304 | | Etotal =602.826 grad(E)=77.249 E(BOND)=163.691 E(ANGL)=242.506 | | E(IMPR)=77.062 E(VDW )=31.623 E(CDIH)=23.032 E(NOE )=64.913 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1007.582 E(kin)=444.830 temperature=554.767 | | Etotal =562.752 grad(E)=75.605 E(BOND)=167.719 E(ANGL)=241.611 | | E(IMPR)=51.694 E(VDW )=25.924 E(CDIH)=25.262 E(NOE )=50.541 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00867 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1013.986 E(kin)=444.830 temperature=554.767 | | Etotal =569.157 grad(E)=75.619 E(BOND)=167.719 E(ANGL)=241.611 | | E(IMPR)=51.694 E(VDW )=32.329 E(CDIH)=25.262 E(NOE )=50.541 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=926.659 E(kin)=383.995 temperature=478.897 | | Etotal =542.664 grad(E)=76.841 E(BOND)=156.274 E(ANGL)=231.714 | | E(IMPR)=56.341 E(VDW )=21.789 E(CDIH)=16.301 E(NOE )=60.245 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.957795 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=931.155 E(kin)=383.995 temperature=478.897 | | Etotal =547.160 grad(E)=76.848 E(BOND)=156.274 E(ANGL)=231.714 | | E(IMPR)=56.341 E(VDW )=26.286 E(CDIH)=16.301 E(NOE )=60.245 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=872.940 E(kin)=372.506 temperature=464.569 | | Etotal =500.434 grad(E)=70.155 E(BOND)=142.962 E(ANGL)=189.605 | | E(IMPR)=59.632 E(VDW )=26.697 E(CDIH)=16.785 E(NOE )=64.753 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03238 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=877.597 E(kin)=372.506 temperature=464.569 | | Etotal =505.091 grad(E)=70.169 E(BOND)=142.962 E(ANGL)=189.605 | | E(IMPR)=59.632 E(VDW )=31.353 E(CDIH)=16.785 E(NOE )=64.753 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=766.947 E(kin)=327.524 temperature=408.470 | | Etotal =439.423 grad(E)=62.671 E(BOND)=124.904 E(ANGL)=164.619 | | E(IMPR)=48.952 E(VDW )=19.714 E(CDIH)=13.613 E(NOE )=67.622 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02117 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=769.010 E(kin)=327.524 temperature=408.470 | | Etotal =441.487 grad(E)=62.687 E(BOND)=124.904 E(ANGL)=164.619 | | E(IMPR)=48.952 E(VDW )=21.777 E(CDIH)=13.613 E(NOE )=67.622 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=681.334 E(kin)=282.496 temperature=352.313 | | Etotal =398.838 grad(E)=60.015 E(BOND)=103.727 E(ANGL)=158.427 | | E(IMPR)=41.065 E(VDW )=25.849 E(CDIH)=20.535 E(NOE )=49.234 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00661 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=683.962 E(kin)=282.496 temperature=352.313 | | Etotal =401.467 grad(E)=60.033 E(BOND)=103.727 E(ANGL)=158.427 | | E(IMPR)=41.065 E(VDW )=28.477 E(CDIH)=20.535 E(NOE )=49.234 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=608.852 E(kin)=266.091 temperature=331.854 | | Etotal =342.761 grad(E)=54.352 E(BOND)=97.088 E(ANGL)=126.322 | | E(IMPR)=34.470 E(VDW )=18.848 E(CDIH)=9.837 E(NOE )=56.197 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.10618 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=610.181 E(kin)=266.091 temperature=331.854 | | Etotal =344.090 grad(E)=54.374 E(BOND)=97.088 E(ANGL)=126.322 | | E(IMPR)=34.470 E(VDW )=20.176 E(CDIH)=9.837 E(NOE )=56.197 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=511.989 E(kin)=205.270 temperature=256.001 | | Etotal =306.719 grad(E)=53.121 E(BOND)=59.216 E(ANGL)=123.066 | | E(IMPR)=34.925 E(VDW )=10.842 E(CDIH)=13.921 E(NOE )=64.750 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02400 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=511.663 E(kin)=205.270 temperature=256.001 | | Etotal =306.393 grad(E)=53.130 E(BOND)=59.216 E(ANGL)=123.066 | | E(IMPR)=34.925 E(VDW )=10.515 E(CDIH)=13.921 E(NOE )=64.750 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=433.603 E(kin)=166.440 temperature=207.575 | | Etotal =267.163 grad(E)=47.123 E(BOND)=56.766 E(ANGL)=97.354 | | E(IMPR)=32.652 E(VDW )=9.605 E(CDIH)=10.302 E(NOE )=60.485 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03787 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=433.693 E(kin)=166.440 temperature=207.575 | | Etotal =267.253 grad(E)=47.130 E(BOND)=56.766 E(ANGL)=97.354 | | E(IMPR)=32.652 E(VDW )=9.694 E(CDIH)=10.302 E(NOE )=60.485 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.851 E(kin)=119.485 temperature=149.015 | | Etotal =225.366 grad(E)=41.131 E(BOND)=51.779 E(ANGL)=73.918 | | E(IMPR)=18.155 E(VDW )=10.801 E(CDIH)=8.573 E(NOE )=62.140 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993434 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=344.924 E(kin)=119.485 temperature=149.015 | | Etotal =225.439 grad(E)=41.097 E(BOND)=51.779 E(ANGL)=73.918 | | E(IMPR)=18.155 E(VDW )=10.875 E(CDIH)=8.573 E(NOE )=62.140 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.093 E(kin)=80.274 temperature=100.114 | | Etotal =182.819 grad(E)=35.244 E(BOND)=34.918 E(ANGL)=59.150 | | E(IMPR)=11.748 E(VDW )=5.285 E(CDIH)=14.245 E(NOE )=57.473 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00114 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =128.952 grad(E)=3.003 E(BOND)=5.424 E(ANGL)=21.480 | | E(IMPR)=4.268 E(VDW )=30.353 E(CDIH)=11.959 E(NOE )=55.470 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =123.653 grad(E)=2.657 E(BOND)=4.544 E(ANGL)=21.522 | | E(IMPR)=3.462 E(VDW )=25.416 E(CDIH)=10.971 E(NOE )=57.738 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =121.440 grad(E)=1.493 E(BOND)=4.298 E(ANGL)=21.501 | | E(IMPR)=3.390 E(VDW )=23.152 E(CDIH)=10.891 E(NOE )=58.206 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =120.008 grad(E)=1.301 E(BOND)=4.164 E(ANGL)=20.873 | | E(IMPR)=3.332 E(VDW )=22.068 E(CDIH)=11.023 E(NOE )=58.548 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =118.782 grad(E)=1.310 E(BOND)=4.357 E(ANGL)=20.578 | | E(IMPR)=3.238 E(VDW )=21.256 E(CDIH)=11.160 E(NOE )=58.194 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =117.492 grad(E)=1.180 E(BOND)=4.465 E(ANGL)=19.813 | | E(IMPR)=3.321 E(VDW )=19.872 E(CDIH)=11.014 E(NOE )=59.007 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =116.223 grad(E)=1.412 E(BOND)=4.130 E(ANGL)=19.532 | | E(IMPR)=3.266 E(VDW )=18.315 E(CDIH)=10.409 E(NOE )=60.571 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =115.065 grad(E)=0.777 E(BOND)=3.851 E(ANGL)=19.415 | | E(IMPR)=3.174 E(VDW )=17.564 E(CDIH)=9.857 E(NOE )=61.204 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =114.523 grad(E)=0.762 E(BOND)=3.839 E(ANGL)=19.399 | | E(IMPR)=3.290 E(VDW )=17.348 E(CDIH)=10.153 E(NOE )=60.494 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =114.013 grad(E)=0.539 E(BOND)=3.813 E(ANGL)=19.391 | | E(IMPR)=3.178 E(VDW )=16.955 E(CDIH)=10.515 E(NOE )=60.162 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =113.633 grad(E)=0.729 E(BOND)=3.810 E(ANGL)=19.132 | | E(IMPR)=3.123 E(VDW )=16.918 E(CDIH)=10.287 E(NOE )=60.362 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =113.261 grad(E)=0.515 E(BOND)=4.005 E(ANGL)=19.074 | | E(IMPR)=3.302 E(VDW )=16.832 E(CDIH)=10.508 E(NOE )=59.540 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =112.914 grad(E)=0.753 E(BOND)=3.766 E(ANGL)=19.000 | | E(IMPR)=3.436 E(VDW )=16.739 E(CDIH)=11.360 E(NOE )=58.613 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =112.361 grad(E)=0.569 E(BOND)=3.803 E(ANGL)=19.179 | | E(IMPR)=3.436 E(VDW )=16.825 E(CDIH)=11.644 E(NOE )=57.474 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =111.921 grad(E)=0.894 E(BOND)=3.721 E(ANGL)=19.257 | | E(IMPR)=3.438 E(VDW )=16.551 E(CDIH)=11.395 E(NOE )=57.558 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =111.566 grad(E)=0.631 E(BOND)=3.665 E(ANGL)=18.964 | | E(IMPR)=3.352 E(VDW )=16.392 E(CDIH)=11.442 E(NOE )=57.751 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =111.343 grad(E)=0.533 E(BOND)=3.567 E(ANGL)=18.651 | | E(IMPR)=3.376 E(VDW )=16.220 E(CDIH)=11.414 E(NOE )=58.114 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =111.142 grad(E)=0.271 E(BOND)=3.555 E(ANGL)=18.393 | | E(IMPR)=3.246 E(VDW )=16.095 E(CDIH)=11.299 E(NOE )=58.555 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =111.045 grad(E)=0.330 E(BOND)=3.546 E(ANGL)=18.297 | | E(IMPR)=3.198 E(VDW )=16.019 E(CDIH)=11.099 E(NOE )=58.886 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =110.973 grad(E)=0.304 E(BOND)=3.547 E(ANGL)=18.267 | | E(IMPR)=3.188 E(VDW )=15.962 E(CDIH)=11.035 E(NOE )=58.975 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =110.910 grad(E)=0.242 E(BOND)=3.509 E(ANGL)=18.274 | | E(IMPR)=3.199 E(VDW )=15.903 E(CDIH)=11.027 E(NOE )=58.998 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.849 grad(E)=0.288 E(BOND)=3.510 E(ANGL)=18.294 | | E(IMPR)=3.188 E(VDW )=15.804 E(CDIH)=11.123 E(NOE )=58.931 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.731 grad(E)=0.424 E(BOND)=3.598 E(ANGL)=18.122 | | E(IMPR)=3.183 E(VDW )=15.741 E(CDIH)=11.325 E(NOE )=58.763 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =110.624 grad(E)=0.274 E(BOND)=3.695 E(ANGL)=18.146 | | E(IMPR)=3.197 E(VDW )=15.734 E(CDIH)=11.286 E(NOE )=58.566 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =110.542 grad(E)=0.337 E(BOND)=3.701 E(ANGL)=18.083 | | E(IMPR)=3.186 E(VDW )=15.785 E(CDIH)=11.073 E(NOE )=58.715 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.482 grad(E)=0.246 E(BOND)=3.669 E(ANGL)=18.029 | | E(IMPR)=3.161 E(VDW )=15.764 E(CDIH)=11.042 E(NOE )=58.817 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.425 grad(E)=0.252 E(BOND)=3.592 E(ANGL)=18.040 | | E(IMPR)=3.217 E(VDW )=15.777 E(CDIH)=11.111 E(NOE )=58.688 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.378 grad(E)=0.368 E(BOND)=3.573 E(ANGL)=18.058 | | E(IMPR)=3.218 E(VDW )=15.752 E(CDIH)=11.055 E(NOE )=58.722 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.332 grad(E)=0.207 E(BOND)=3.610 E(ANGL)=18.118 | | E(IMPR)=3.214 E(VDW )=15.698 E(CDIH)=10.946 E(NOE )=58.746 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.294 grad(E)=0.251 E(BOND)=3.633 E(ANGL)=18.149 | | E(IMPR)=3.223 E(VDW )=15.618 E(CDIH)=10.976 E(NOE )=58.696 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.238 grad(E)=0.254 E(BOND)=3.580 E(ANGL)=18.221 | | E(IMPR)=3.304 E(VDW )=15.607 E(CDIH)=10.985 E(NOE )=58.541 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.188 grad(E)=0.347 E(BOND)=3.565 E(ANGL)=18.324 | | E(IMPR)=3.315 E(VDW )=15.601 E(CDIH)=10.914 E(NOE )=58.469 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =110.148 grad(E)=0.224 E(BOND)=3.500 E(ANGL)=18.302 | | E(IMPR)=3.318 E(VDW )=15.595 E(CDIH)=10.898 E(NOE )=58.535 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =110.098 grad(E)=0.218 E(BOND)=3.471 E(ANGL)=18.281 | | E(IMPR)=3.350 E(VDW )=15.546 E(CDIH)=10.836 E(NOE )=58.614 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.052 grad(E)=0.238 E(BOND)=3.480 E(ANGL)=18.271 | | E(IMPR)=3.396 E(VDW )=15.546 E(CDIH)=10.724 E(NOE )=58.634 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.985 grad(E)=0.326 E(BOND)=3.428 E(ANGL)=18.357 | | E(IMPR)=3.422 E(VDW )=15.592 E(CDIH)=10.595 E(NOE )=58.591 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.934 grad(E)=0.228 E(BOND)=3.410 E(ANGL)=18.456 | | E(IMPR)=3.408 E(VDW )=15.548 E(CDIH)=10.555 E(NOE )=58.558 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.896 grad(E)=0.191 E(BOND)=3.412 E(ANGL)=18.527 | | E(IMPR)=3.436 E(VDW )=15.449 E(CDIH)=10.470 E(NOE )=58.602 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =109.851 grad(E)=0.227 E(BOND)=3.437 E(ANGL)=18.482 | | E(IMPR)=3.448 E(VDW )=15.434 E(CDIH)=10.489 E(NOE )=58.560 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.788 grad(E)=0.275 E(BOND)=3.493 E(ANGL)=18.381 | | E(IMPR)=3.448 E(VDW )=15.461 E(CDIH)=10.454 E(NOE )=58.551 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.113 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.113 E(NOE)= 43.148 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.854166E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.626 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.439 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.290 Energy= 0.033 C= 1.000 Equil= -31.762 Delta= -10.472 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.674 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.67383 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.358344E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.493 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.493269 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.398 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.397878 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_38.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_38.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 39.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 614128641. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.12225 0.05558 0.20129 ang. mom. [amu A/ps] : -7939.74228 -44962.11980 37851.35900 kin. ener. [Kcal/mol] : 1.88224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1521.640 E(kin)=742.112 temperature=925.521 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1916.648 E(kin)=787.148 temperature=981.687 | | Etotal =1129.500 grad(E)=57.840 E(BOND)=213.887 E(ANGL)=392.331 | | E(IMPR)=73.987 E(VDW )=11.450 E(CDIH)=140.996 E(NOE )=296.849 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1833.784 E(kin)=843.707 temperature=1052.225 | | Etotal =990.077 grad(E)=54.040 E(BOND)=194.205 E(ANGL)=350.972 | | E(IMPR)=74.391 E(VDW )=14.254 E(CDIH)=104.380 E(NOE )=251.876 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1747.608 E(kin)=827.100 temperature=1031.513 | | Etotal =920.508 grad(E)=51.642 E(BOND)=183.446 E(ANGL)=347.701 | | E(IMPR)=81.547 E(VDW )=19.680 E(CDIH)=83.170 E(NOE )=204.964 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1727.401 E(kin)=790.319 temperature=985.642 | | Etotal =937.082 grad(E)=54.548 E(BOND)=179.844 E(ANGL)=348.342 | | E(IMPR)=89.543 E(VDW )=22.862 E(CDIH)=93.182 E(NOE )=203.310 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1765.449 E(kin)=800.131 temperature=997.879 | | Etotal =965.318 grad(E)=56.772 E(BOND)=206.446 E(ANGL)=364.314 | | E(IMPR)=102.359 E(VDW )=18.792 E(CDIH)=82.577 E(NOE )=190.830 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1626.998 E(kin)=819.488 temperature=1022.021 | | Etotal =807.510 grad(E)=53.179 E(BOND)=191.289 E(ANGL)=285.072 | | E(IMPR)=66.667 E(VDW )=15.251 E(CDIH)=65.956 E(NOE )=183.276 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1633.866 E(kin)=800.242 temperature=998.018 | | Etotal =833.624 grad(E)=51.207 E(BOND)=168.881 E(ANGL)=349.020 | | E(IMPR)=76.447 E(VDW )=13.492 E(CDIH)=72.112 E(NOE )=153.674 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1620.499 E(kin)=820.436 temperature=1023.203 | | Etotal =800.062 grad(E)=51.751 E(BOND)=163.344 E(ANGL)=305.830 | | E(IMPR)=82.000 E(VDW )=15.012 E(CDIH)=86.584 E(NOE )=147.293 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1639.001 E(kin)=786.612 temperature=981.020 | | Etotal =852.389 grad(E)=50.982 E(BOND)=201.643 E(ANGL)=327.335 | | E(IMPR)=78.234 E(VDW )=14.682 E(CDIH)=77.740 E(NOE )=152.753 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1674.450 E(kin)=804.442 temperature=1003.256 | | Etotal =870.008 grad(E)=50.845 E(BOND)=175.060 E(ANGL)=339.116 | | E(IMPR)=96.746 E(VDW )=13.943 E(CDIH)=85.831 E(NOE )=159.313 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1719.652 E(kin)=780.249 temperature=973.083 | | Etotal =939.403 grad(E)=53.546 E(BOND)=177.395 E(ANGL)=364.386 | | E(IMPR)=132.478 E(VDW )=15.958 E(CDIH)=122.907 E(NOE )=126.279 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1738.703 E(kin)=813.399 temperature=1014.426 | | Etotal =925.304 grad(E)=53.256 E(BOND)=169.467 E(ANGL)=375.138 | | E(IMPR)=135.605 E(VDW )=17.494 E(CDIH)=119.744 E(NOE )=107.856 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1704.572 E(kin)=811.592 temperature=1012.172 | | Etotal =892.980 grad(E)=54.231 E(BOND)=199.761 E(ANGL)=365.477 | | E(IMPR)=132.180 E(VDW )=21.265 E(CDIH)=105.977 E(NOE )=68.320 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1638.179 E(kin)=832.632 temperature=1038.412 | | Etotal =805.547 grad(E)=50.215 E(BOND)=167.946 E(ANGL)=370.013 | | E(IMPR)=100.580 E(VDW )=22.485 E(CDIH)=116.759 E(NOE )=27.765 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1610.275 E(kin)=807.576 temperature=1007.164 | | Etotal =802.699 grad(E)=53.605 E(BOND)=207.022 E(ANGL)=343.764 | | E(IMPR)=86.630 E(VDW )=17.637 E(CDIH)=121.728 E(NOE )=25.918 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1510.089 E(kin)=834.420 temperature=1040.643 | | Etotal =675.669 grad(E)=48.134 E(BOND)=135.688 E(ANGL)=326.453 | | E(IMPR)=78.347 E(VDW )=17.439 E(CDIH)=107.003 E(NOE )=10.738 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1520.746 E(kin)=794.765 temperature=991.187 | | Etotal =725.980 grad(E)=51.066 E(BOND)=171.427 E(ANGL)=337.216 | | E(IMPR)=71.768 E(VDW )=19.614 E(CDIH)=92.902 E(NOE )=33.053 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1538.409 E(kin)=804.723 temperature=1003.606 | | Etotal =733.686 grad(E)=50.487 E(BOND)=166.091 E(ANGL)=331.721 | | E(IMPR)=88.889 E(VDW )=22.533 E(CDIH)=93.811 E(NOE )=30.642 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1608.534 E(kin)=801.784 temperature=999.941 | | Etotal =806.750 grad(E)=52.789 E(BOND)=170.583 E(ANGL)=423.018 | | E(IMPR)=91.659 E(VDW )=25.026 E(CDIH)=77.973 E(NOE )=18.492 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1542.638 E(kin)=796.458 temperature=993.299 | | Etotal =746.180 grad(E)=52.770 E(BOND)=205.532 E(ANGL)=324.550 | | E(IMPR)=101.053 E(VDW )=26.631 E(CDIH)=65.015 E(NOE )=23.399 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1511.403 E(kin)=780.999 temperature=974.019 | | Etotal =730.404 grad(E)=52.464 E(BOND)=163.065 E(ANGL)=357.489 | | E(IMPR)=104.850 E(VDW )=27.177 E(CDIH)=49.922 E(NOE )=27.901 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1536.769 E(kin)=782.508 temperature=975.901 | | Etotal =754.261 grad(E)=54.016 E(BOND)=171.516 E(ANGL)=367.085 | | E(IMPR)=121.510 E(VDW )=26.176 E(CDIH)=44.796 E(NOE )=23.178 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1515.134 E(kin)=766.866 temperature=956.393 | | Etotal =748.268 grad(E)=51.643 E(BOND)=182.561 E(ANGL)=368.057 | | E(IMPR)=111.494 E(VDW )=22.229 E(CDIH)=50.115 E(NOE )=13.811 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1448.559 E(kin)=808.081 temperature=1007.794 | | Etotal =640.478 grad(E)=49.985 E(BOND)=157.801 E(ANGL)=328.752 | | E(IMPR)=79.193 E(VDW )=21.051 E(CDIH)=47.337 E(NOE )=6.344 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1504.978 E(kin)=745.493 temperature=929.738 | | Etotal =759.485 grad(E)=50.412 E(BOND)=176.875 E(ANGL)=403.845 | | E(IMPR)=84.390 E(VDW )=23.908 E(CDIH)=40.211 E(NOE )=30.256 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1557.088 E(kin)=815.777 temperature=1017.392 | | Etotal =741.311 grad(E)=48.802 E(BOND)=164.617 E(ANGL)=410.106 | | E(IMPR)=75.142 E(VDW )=26.268 E(CDIH)=37.258 E(NOE )=27.920 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1597.408 E(kin)=849.576 temperature=1059.544 | | Etotal =747.832 grad(E)=52.083 E(BOND)=189.017 E(ANGL)=339.629 | | E(IMPR)=103.861 E(VDW )=27.327 E(CDIH)=29.121 E(NOE )=58.877 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1502.007 E(kin)=774.187 temperature=965.523 | | Etotal =727.820 grad(E)=51.049 E(BOND)=171.741 E(ANGL)=383.401 | | E(IMPR)=97.859 E(VDW )=27.982 E(CDIH)=23.415 E(NOE )=23.422 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1569.985 E(kin)=830.514 temperature=1035.771 | | Etotal =739.471 grad(E)=47.810 E(BOND)=171.025 E(ANGL)=364.654 | | E(IMPR)=98.461 E(VDW )=29.216 E(CDIH)=33.154 E(NOE )=42.961 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1564.719 E(kin)=797.904 temperature=995.101 | | Etotal =766.816 grad(E)=51.385 E(BOND)=200.095 E(ANGL)=359.514 | | E(IMPR)=73.903 E(VDW )=27.592 E(CDIH)=62.450 E(NOE )=43.262 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1568.638 E(kin)=818.751 temperature=1021.101 | | Etotal =749.887 grad(E)=52.277 E(BOND)=179.396 E(ANGL)=378.778 | | E(IMPR)=75.506 E(VDW )=27.187 E(CDIH)=64.514 E(NOE )=24.506 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1529.191 E(kin)=813.971 temperature=1015.140 | | Etotal =715.219 grad(E)=52.172 E(BOND)=179.322 E(ANGL)=339.557 | | E(IMPR)=103.521 E(VDW )=26.555 E(CDIH)=50.367 E(NOE )=15.898 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1500.516 E(kin)=759.363 temperature=947.035 | | Etotal =741.153 grad(E)=51.263 E(BOND)=186.004 E(ANGL)=348.973 | | E(IMPR)=87.181 E(VDW )=25.860 E(CDIH)=57.785 E(NOE )=35.350 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1594.783 E(kin)=771.939 temperature=962.720 | | Etotal =822.844 grad(E)=51.450 E(BOND)=202.637 E(ANGL)=370.306 | | E(IMPR)=134.288 E(VDW )=25.150 E(CDIH)=67.007 E(NOE )=23.457 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1562.801 E(kin)=804.211 temperature=1002.968 | | Etotal =758.590 grad(E)=51.207 E(BOND)=167.578 E(ANGL)=372.055 | | E(IMPR)=104.382 E(VDW )=23.477 E(CDIH)=74.334 E(NOE )=16.763 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1580.769 E(kin)=776.963 temperature=968.985 | | Etotal =803.805 grad(E)=51.296 E(BOND)=164.597 E(ANGL)=404.741 | | E(IMPR)=102.348 E(VDW )=21.744 E(CDIH)=87.187 E(NOE )=23.188 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1573.191 E(kin)=815.195 temperature=1016.666 | | Etotal =757.996 grad(E)=51.284 E(BOND)=163.219 E(ANGL)=391.333 | | E(IMPR)=91.018 E(VDW )=22.615 E(CDIH)=63.531 E(NOE )=26.280 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1574.479 E(kin)=855.110 temperature=1066.446 | | Etotal =719.370 grad(E)=51.344 E(BOND)=191.738 E(ANGL)=318.049 | | E(IMPR)=94.409 E(VDW )=21.184 E(CDIH)=67.367 E(NOE )=26.623 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1596.346 E(kin)=802.427 temperature=1000.743 | | Etotal =793.919 grad(E)=51.285 E(BOND)=206.950 E(ANGL)=363.886 | | E(IMPR)=104.834 E(VDW )=23.881 E(CDIH)=62.957 E(NOE )=31.410 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1534.171 E(kin)=810.676 temperature=1011.030 | | Etotal =723.495 grad(E)=47.730 E(BOND)=190.232 E(ANGL)=336.596 | | E(IMPR)=100.126 E(VDW )=28.323 E(CDIH)=48.381 E(NOE )=19.836 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1529.988 E(kin)=830.361 temperature=1035.580 | | Etotal =699.627 grad(E)=49.794 E(BOND)=174.744 E(ANGL)=345.546 | | E(IMPR)=75.272 E(VDW )=29.287 E(CDIH)=52.185 E(NOE )=22.592 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1537.270 E(kin)=784.532 temperature=978.425 | | Etotal =752.738 grad(E)=53.873 E(BOND)=186.774 E(ANGL)=357.844 | | E(IMPR)=101.846 E(VDW )=29.625 E(CDIH)=53.964 E(NOE )=22.685 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1590.481 E(kin)=806.763 temperature=1006.150 | | Etotal =783.718 grad(E)=54.103 E(BOND)=210.137 E(ANGL)=356.699 | | E(IMPR)=99.979 E(VDW )=32.588 E(CDIH)=43.582 E(NOE )=40.732 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1546.217 E(kin)=773.621 temperature=964.818 | | Etotal =772.595 grad(E)=54.457 E(BOND)=197.965 E(ANGL)=368.836 | | E(IMPR)=98.168 E(VDW )=33.757 E(CDIH)=41.251 E(NOE )=32.618 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1548.943 E(kin)=774.630 temperature=966.075 | | Etotal =774.313 grad(E)=52.621 E(BOND)=189.953 E(ANGL)=405.170 | | E(IMPR)=73.855 E(VDW )=33.444 E(CDIH)=45.426 E(NOE )=26.465 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1578.314 E(kin)=781.609 temperature=974.780 | | Etotal =796.705 grad(E)=52.046 E(BOND)=206.940 E(ANGL)=373.528 | | E(IMPR)=104.747 E(VDW )=36.510 E(CDIH)=53.547 E(NOE )=21.432 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1544.977 E(kin)=792.186 temperature=987.971 | | Etotal =752.790 grad(E)=53.448 E(BOND)=193.781 E(ANGL)=350.017 | | E(IMPR)=87.150 E(VDW )=37.256 E(CDIH)=44.400 E(NOE )=40.187 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1565.330 E(kin)=841.795 temperature=1049.840 | | Etotal =723.536 grad(E)=51.829 E(BOND)=188.975 E(ANGL)=345.295 | | E(IMPR)=77.249 E(VDW )=34.470 E(CDIH)=40.230 E(NOE )=37.316 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1514.477 E(kin)=792.226 temperature=988.021 | | Etotal =722.251 grad(E)=50.327 E(BOND)=165.231 E(ANGL)=343.168 | | E(IMPR)=87.530 E(VDW )=33.158 E(CDIH)=42.423 E(NOE )=50.740 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1544.652 E(kin)=804.271 temperature=1003.043 | | Etotal =740.381 grad(E)=53.320 E(BOND)=191.791 E(ANGL)=353.285 | | E(IMPR)=85.268 E(VDW )=33.627 E(CDIH)=39.008 E(NOE )=37.402 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1548.108 E(kin)=836.011 temperature=1042.627 | | Etotal =712.097 grad(E)=50.668 E(BOND)=174.545 E(ANGL)=327.187 | | E(IMPR)=80.667 E(VDW )=34.147 E(CDIH)=42.096 E(NOE )=53.455 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1567.958 E(kin)=765.271 temperature=954.404 | | Etotal =802.686 grad(E)=55.460 E(BOND)=210.012 E(ANGL)=369.217 | | E(IMPR)=85.195 E(VDW )=35.967 E(CDIH)=40.326 E(NOE )=61.969 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1612.896 E(kin)=794.325 temperature=990.638 | | Etotal =818.571 grad(E)=54.172 E(BOND)=209.093 E(ANGL)=373.061 | | E(IMPR)=81.781 E(VDW )=35.784 E(CDIH)=56.837 E(NOE )=62.015 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1602.362 E(kin)=817.225 temperature=1019.197 | | Etotal =785.137 grad(E)=53.576 E(BOND)=222.223 E(ANGL)=382.613 | | E(IMPR)=57.058 E(VDW )=29.593 E(CDIH)=49.349 E(NOE )=44.300 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1566.869 E(kin)=801.681 temperature=999.813 | | Etotal =765.187 grad(E)=55.525 E(BOND)=212.022 E(ANGL)=342.238 | | E(IMPR)=95.891 E(VDW )=24.412 E(CDIH)=57.206 E(NOE )=33.419 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1549.799 E(kin)=778.979 temperature=971.500 | | Etotal =770.820 grad(E)=54.638 E(BOND)=194.506 E(ANGL)=381.312 | | E(IMPR)=91.203 E(VDW )=21.499 E(CDIH)=50.194 E(NOE )=32.107 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1511.778 E(kin)=823.977 temperature=1027.619 | | Etotal =687.800 grad(E)=54.234 E(BOND)=207.574 E(ANGL)=304.820 | | E(IMPR)=72.086 E(VDW )=22.999 E(CDIH)=41.967 E(NOE )=38.354 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1490.910 E(kin)=791.512 temperature=987.130 | | Etotal =699.398 grad(E)=52.349 E(BOND)=176.165 E(ANGL)=363.357 | | E(IMPR)=79.308 E(VDW )=20.215 E(CDIH)=24.233 E(NOE )=36.121 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1514.421 E(kin)=811.118 temperature=1011.581 | | Etotal =703.304 grad(E)=55.064 E(BOND)=215.804 E(ANGL)=348.949 | | E(IMPR)=71.162 E(VDW )=20.233 E(CDIH)=30.739 E(NOE )=16.416 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1552.970 E(kin)=781.756 temperature=974.963 | | Etotal =771.214 grad(E)=53.797 E(BOND)=191.920 E(ANGL)=388.304 | | E(IMPR)=94.778 E(VDW )=22.634 E(CDIH)=43.428 E(NOE )=30.150 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1585.324 E(kin)=771.577 temperature=962.268 | | Etotal =813.747 grad(E)=54.469 E(BOND)=206.023 E(ANGL)=421.013 | | E(IMPR)=85.483 E(VDW )=21.377 E(CDIH)=43.282 E(NOE )=36.568 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1561.923 E(kin)=797.555 temperature=994.667 | | Etotal =764.368 grad(E)=54.687 E(BOND)=195.930 E(ANGL)=388.832 | | E(IMPR)=84.363 E(VDW )=17.309 E(CDIH)=36.032 E(NOE )=41.902 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1536.636 E(kin)=788.585 temperature=983.479 | | Etotal =748.051 grad(E)=57.163 E(BOND)=206.373 E(ANGL)=365.686 | | E(IMPR)=87.387 E(VDW )=16.021 E(CDIH)=39.903 E(NOE )=32.680 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1562.424 E(kin)=818.457 temperature=1020.734 | | Etotal =743.967 grad(E)=54.243 E(BOND)=193.754 E(ANGL)=368.502 | | E(IMPR)=87.440 E(VDW )=14.679 E(CDIH)=44.208 E(NOE )=35.384 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1541.312 E(kin)=786.052 temperature=980.320 | | Etotal =755.260 grad(E)=55.720 E(BOND)=204.382 E(ANGL)=365.473 | | E(IMPR)=84.686 E(VDW )=13.856 E(CDIH)=40.468 E(NOE )=46.395 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1554.821 E(kin)=771.886 temperature=962.653 | | Etotal =782.936 grad(E)=54.828 E(BOND)=209.808 E(ANGL)=400.339 | | E(IMPR)=77.085 E(VDW )=15.483 E(CDIH)=56.027 E(NOE )=24.194 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1563.473 E(kin)=796.222 temperature=993.004 | | Etotal =767.252 grad(E)=54.595 E(BOND)=196.848 E(ANGL)=371.018 | | E(IMPR)=83.453 E(VDW )=17.377 E(CDIH)=56.862 E(NOE )=41.693 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1531.579 E(kin)=810.287 temperature=1010.545 | | Etotal =721.292 grad(E)=57.042 E(BOND)=206.711 E(ANGL)=344.557 | | E(IMPR)=71.874 E(VDW )=16.674 E(CDIH)=40.073 E(NOE )=41.404 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1520.909 E(kin)=806.892 temperature=1006.310 | | Etotal =714.017 grad(E)=55.419 E(BOND)=199.955 E(ANGL)=363.900 | | E(IMPR)=73.474 E(VDW )=18.514 E(CDIH)=44.580 E(NOE )=13.595 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1537.550 E(kin)=811.463 temperature=1012.012 | | Etotal =726.087 grad(E)=56.642 E(BOND)=224.124 E(ANGL)=333.304 | | E(IMPR)=74.016 E(VDW )=19.659 E(CDIH)=57.249 E(NOE )=17.734 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1530.029 E(kin)=837.179 temperature=1044.083 | | Etotal =692.850 grad(E)=53.017 E(BOND)=177.629 E(ANGL)=331.116 | | E(IMPR)=71.050 E(VDW )=21.458 E(CDIH)=60.624 E(NOE )=30.973 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1535.338 E(kin)=806.143 temperature=1005.377 | | Etotal =729.195 grad(E)=55.824 E(BOND)=211.013 E(ANGL)=354.429 | | E(IMPR)=81.197 E(VDW )=20.475 E(CDIH)=40.523 E(NOE )=21.557 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1550.474 E(kin)=800.302 temperature=998.092 | | Etotal =750.172 grad(E)=57.095 E(BOND)=207.087 E(ANGL)=386.256 | | E(IMPR)=74.326 E(VDW )=19.379 E(CDIH)=41.029 E(NOE )=22.095 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1544.170 E(kin)=780.762 temperature=973.723 | | Etotal =763.409 grad(E)=57.247 E(BOND)=223.954 E(ANGL)=356.008 | | E(IMPR)=99.485 E(VDW )=21.299 E(CDIH)=46.587 E(NOE )=16.075 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1569.791 E(kin)=808.399 temperature=1008.190 | | Etotal =761.392 grad(E)=61.201 E(BOND)=241.425 E(ANGL)=356.556 | | E(IMPR)=65.545 E(VDW )=21.540 E(CDIH)=57.456 E(NOE )=18.869 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1610.670 E(kin)=847.920 temperature=1057.479 | | Etotal =762.750 grad(E)=58.427 E(BOND)=233.513 E(ANGL)=348.352 | | E(IMPR)=72.528 E(VDW )=22.435 E(CDIH)=63.042 E(NOE )=22.880 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1539.218 E(kin)=799.398 temperature=996.965 | | Etotal =739.821 grad(E)=57.119 E(BOND)=208.568 E(ANGL)=358.632 | | E(IMPR)=82.258 E(VDW )=24.160 E(CDIH)=45.438 E(NOE )=20.765 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1583.174 E(kin)=769.446 temperature=959.610 | | Etotal =813.728 grad(E)=59.596 E(BOND)=211.002 E(ANGL)=387.059 | | E(IMPR)=107.505 E(VDW )=27.678 E(CDIH)=48.699 E(NOE )=31.786 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1576.218 E(kin)=787.286 temperature=981.860 | | Etotal =788.932 grad(E)=58.689 E(BOND)=215.055 E(ANGL)=376.359 | | E(IMPR)=88.290 E(VDW )=27.855 E(CDIH)=47.593 E(NOE )=33.781 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1590.418 E(kin)=833.328 temperature=1039.281 | | Etotal =757.090 grad(E)=58.413 E(BOND)=206.289 E(ANGL)=377.999 | | E(IMPR)=77.249 E(VDW )=26.991 E(CDIH)=46.127 E(NOE )=22.434 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1593.694 E(kin)=775.862 temperature=967.612 | | Etotal =817.832 grad(E)=60.425 E(BOND)=239.807 E(ANGL)=394.420 | | E(IMPR)=78.228 E(VDW )=26.297 E(CDIH)=55.747 E(NOE )=23.333 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1596.067 E(kin)=796.627 temperature=993.509 | | Etotal =799.440 grad(E)=60.745 E(BOND)=248.951 E(ANGL)=355.550 | | E(IMPR)=92.831 E(VDW )=24.316 E(CDIH)=53.069 E(NOE )=24.723 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1561.984 E(kin)=817.234 temperature=1019.209 | | Etotal =744.749 grad(E)=57.205 E(BOND)=225.719 E(ANGL)=335.376 | | E(IMPR)=68.165 E(VDW )=22.213 E(CDIH)=62.960 E(NOE )=30.316 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1604.559 E(kin)=816.564 temperature=1018.373 | | Etotal =787.995 grad(E)=60.408 E(BOND)=236.011 E(ANGL)=373.921 | | E(IMPR)=78.731 E(VDW )=20.685 E(CDIH)=54.284 E(NOE )=24.363 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1543.309 E(kin)=798.565 temperature=995.927 | | Etotal =744.743 grad(E)=60.938 E(BOND)=214.986 E(ANGL)=347.758 | | E(IMPR)=69.089 E(VDW )=16.736 E(CDIH)=60.383 E(NOE )=35.792 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1584.812 E(kin)=811.231 temperature=1011.722 | | Etotal =773.581 grad(E)=60.231 E(BOND)=258.058 E(ANGL)=362.436 | | E(IMPR)=65.446 E(VDW )=17.435 E(CDIH)=47.840 E(NOE )=22.367 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1601.622 E(kin)=822.601 temperature=1025.902 | | Etotal =779.022 grad(E)=60.865 E(BOND)=252.032 E(ANGL)=364.248 | | E(IMPR)=76.720 E(VDW )=19.100 E(CDIH)=32.630 E(NOE )=34.291 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1556.423 E(kin)=830.778 temperature=1036.101 | | Etotal =725.645 grad(E)=60.315 E(BOND)=240.628 E(ANGL)=347.743 | | E(IMPR)=57.644 E(VDW )=18.255 E(CDIH)=30.720 E(NOE )=30.655 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1545.286 E(kin)=839.332 temperature=1046.769 | | Etotal =705.954 grad(E)=56.710 E(BOND)=204.219 E(ANGL)=355.631 | | E(IMPR)=67.436 E(VDW )=17.880 E(CDIH)=40.786 E(NOE )=20.002 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1540.800 E(kin)=818.643 temperature=1020.966 | | Etotal =722.157 grad(E)=57.707 E(BOND)=231.274 E(ANGL)=341.306 | | E(IMPR)=76.514 E(VDW )=19.314 E(CDIH)=36.350 E(NOE )=17.399 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1579.403 E(kin)=800.239 temperature=998.014 | | Etotal =779.164 grad(E)=58.442 E(BOND)=196.041 E(ANGL)=400.648 | | E(IMPR)=82.600 E(VDW )=19.715 E(CDIH)=44.949 E(NOE )=35.211 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1603.964 E(kin)=819.908 temperature=1022.544 | | Etotal =784.056 grad(E)=61.358 E(BOND)=215.464 E(ANGL)=402.725 | | E(IMPR)=86.441 E(VDW )=20.629 E(CDIH)=39.731 E(NOE )=19.067 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1583.153 E(kin)=795.205 temperature=991.736 | | Etotal =787.948 grad(E)=62.458 E(BOND)=246.604 E(ANGL)=391.658 | | E(IMPR)=63.234 E(VDW )=22.468 E(CDIH)=39.810 E(NOE )=24.173 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1574.286 E(kin)=832.139 temperature=1037.797 | | Etotal =742.147 grad(E)=60.922 E(BOND)=219.814 E(ANGL)=349.251 | | E(IMPR)=75.412 E(VDW )=20.533 E(CDIH)=40.976 E(NOE )=36.162 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1622.793 E(kin)=811.771 temperature=1012.395 | | Etotal =811.023 grad(E)=60.774 E(BOND)=217.740 E(ANGL)=430.102 | | E(IMPR)=72.493 E(VDW )=19.537 E(CDIH)=37.496 E(NOE )=33.655 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1570.547 E(kin)=786.507 temperature=980.888 | | Etotal =784.041 grad(E)=63.364 E(BOND)=244.118 E(ANGL)=377.428 | | E(IMPR)=74.567 E(VDW )=21.046 E(CDIH)=40.864 E(NOE )=26.018 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1577.428 E(kin)=776.792 temperature=968.772 | | Etotal =800.635 grad(E)=61.310 E(BOND)=257.457 E(ANGL)=375.292 | | E(IMPR)=70.308 E(VDW )=21.599 E(CDIH)=50.023 E(NOE )=25.957 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1572.026 E(kin)=742.366 temperature=925.838 | | Etotal =829.660 grad(E)=64.816 E(BOND)=255.861 E(ANGL)=399.810 | | E(IMPR)=81.987 E(VDW )=21.149 E(CDIH)=49.179 E(NOE )=21.673 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1559.086 E(kin)=783.997 temperature=977.758 | | Etotal =775.088 grad(E)=59.733 E(BOND)=223.254 E(ANGL)=371.060 | | E(IMPR)=77.943 E(VDW )=23.007 E(CDIH)=40.964 E(NOE )=38.861 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1577.980 E(kin)=814.150 temperature=1015.363 | | Etotal =763.829 grad(E)=59.503 E(BOND)=210.236 E(ANGL)=373.542 | | E(IMPR)=82.861 E(VDW )=21.963 E(CDIH)=29.049 E(NOE )=46.179 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1609.307 E(kin)=794.374 temperature=990.700 | | Etotal =814.932 grad(E)=63.014 E(BOND)=260.040 E(ANGL)=365.215 | | E(IMPR)=73.559 E(VDW )=19.663 E(CDIH)=34.956 E(NOE )=61.499 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1577.436 E(kin)=849.741 temperature=1059.749 | | Etotal =727.696 grad(E)=61.131 E(BOND)=232.456 E(ANGL)=317.719 | | E(IMPR)=75.181 E(VDW )=18.463 E(CDIH)=26.077 E(NOE )=57.799 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1593.051 E(kin)=770.057 temperature=960.372 | | Etotal =822.994 grad(E)=62.335 E(BOND)=242.148 E(ANGL)=400.876 | | E(IMPR)=81.085 E(VDW )=19.447 E(CDIH)=24.727 E(NOE )=54.711 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1575.773 E(kin)=808.779 temperature=1008.664 | | Etotal =766.994 grad(E)=60.464 E(BOND)=222.934 E(ANGL)=366.059 | | E(IMPR)=80.470 E(VDW )=19.436 E(CDIH)=21.253 E(NOE )=56.841 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1619.316 E(kin)=807.981 temperature=1007.670 | | Etotal =811.335 grad(E)=60.623 E(BOND)=252.525 E(ANGL)=370.165 | | E(IMPR)=75.387 E(VDW )=19.722 E(CDIH)=13.334 E(NOE )=80.201 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1580.290 E(kin)=784.683 temperature=978.613 | | Etotal =795.607 grad(E)=62.361 E(BOND)=276.725 E(ANGL)=344.867 | | E(IMPR)=78.274 E(VDW )=21.583 E(CDIH)=9.708 E(NOE )=64.449 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1577.937 E(kin)=761.198 temperature=949.324 | | Etotal =816.739 grad(E)=64.386 E(BOND)=278.353 E(ANGL)=383.217 | | E(IMPR)=59.562 E(VDW )=23.257 E(CDIH)=15.610 E(NOE )=56.738 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1591.154 E(kin)=810.058 temperature=1010.259 | | Etotal =781.096 grad(E)=59.547 E(BOND)=236.680 E(ANGL)=378.859 | | E(IMPR)=70.423 E(VDW )=24.416 E(CDIH)=17.495 E(NOE )=53.225 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1597.400 E(kin)=823.576 temperature=1027.119 | | Etotal =773.824 grad(E)=63.344 E(BOND)=243.031 E(ANGL)=350.200 | | E(IMPR)=61.399 E(VDW )=23.438 E(CDIH)=20.342 E(NOE )=75.415 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1593.660 E(kin)=798.262 temperature=995.549 | | Etotal =795.397 grad(E)=61.274 E(BOND)=232.539 E(ANGL)=362.796 | | E(IMPR)=100.885 E(VDW )=23.553 E(CDIH)=16.056 E(NOE )=59.569 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1613.883 E(kin)=792.720 temperature=988.636 | | Etotal =821.163 grad(E)=61.562 E(BOND)=239.585 E(ANGL)=390.999 | | E(IMPR)=86.794 E(VDW )=24.370 E(CDIH)=23.297 E(NOE )=56.118 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1600.329 E(kin)=831.614 temperature=1037.143 | | Etotal =768.715 grad(E)=60.517 E(BOND)=239.029 E(ANGL)=350.645 | | E(IMPR)=89.030 E(VDW )=23.624 E(CDIH)=19.687 E(NOE )=46.700 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1639.678 E(kin)=757.622 temperature=944.865 | | Etotal =882.056 grad(E)=65.372 E(BOND)=248.843 E(ANGL)=424.744 | | E(IMPR)=98.653 E(VDW )=24.996 E(CDIH)=30.442 E(NOE )=54.378 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1601.797 E(kin)=809.109 temperature=1009.076 | | Etotal =792.688 grad(E)=60.638 E(BOND)=235.893 E(ANGL)=351.476 | | E(IMPR)=91.619 E(VDW )=24.105 E(CDIH)=25.513 E(NOE )=64.082 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1629.762 E(kin)=799.038 temperature=996.516 | | Etotal =830.724 grad(E)=63.037 E(BOND)=269.605 E(ANGL)=359.204 | | E(IMPR)=93.864 E(VDW )=24.811 E(CDIH)=28.089 E(NOE )=55.151 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1626.753 E(kin)=865.763 temperature=1079.732 | | Etotal =760.990 grad(E)=61.825 E(BOND)=224.118 E(ANGL)=339.786 | | E(IMPR)=92.454 E(VDW )=23.173 E(CDIH)=25.682 E(NOE )=55.776 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1616.221 E(kin)=837.019 temperature=1043.883 | | Etotal =779.203 grad(E)=62.437 E(BOND)=250.040 E(ANGL)=330.798 | | E(IMPR)=101.675 E(VDW )=20.527 E(CDIH)=17.798 E(NOE )=58.364 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1615.237 E(kin)=853.716 temperature=1064.707 | | Etotal =761.521 grad(E)=61.603 E(BOND)=243.111 E(ANGL)=342.708 | | E(IMPR)=85.927 E(VDW )=20.563 E(CDIH)=14.737 E(NOE )=54.474 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1618.619 E(kin)=783.103 temperature=976.642 | | Etotal =835.516 grad(E)=63.124 E(BOND)=256.885 E(ANGL)=398.031 | | E(IMPR)=83.084 E(VDW )=21.220 E(CDIH)=19.142 E(NOE )=57.155 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1620.244 E(kin)=792.132 temperature=987.903 | | Etotal =828.112 grad(E)=64.900 E(BOND)=272.192 E(ANGL)=392.831 | | E(IMPR)=68.608 E(VDW )=20.439 E(CDIH)=16.625 E(NOE )=57.418 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1618.717 E(kin)=863.285 temperature=1076.641 | | Etotal =755.433 grad(E)=59.532 E(BOND)=227.347 E(ANGL)=351.692 | | E(IMPR)=85.391 E(VDW )=21.109 E(CDIH)=16.918 E(NOE )=52.977 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1604.296 E(kin)=820.607 temperature=1023.416 | | Etotal =783.689 grad(E)=63.159 E(BOND)=226.688 E(ANGL)=382.809 | | E(IMPR)=77.187 E(VDW )=22.092 E(CDIH)=16.876 E(NOE )=58.036 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1609.346 E(kin)=819.981 temperature=1022.635 | | Etotal =789.365 grad(E)=61.580 E(BOND)=236.866 E(ANGL)=371.057 | | E(IMPR)=86.826 E(VDW )=23.071 E(CDIH)=16.049 E(NOE )=55.496 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1607.581 E(kin)=782.299 temperature=975.639 | | Etotal =825.283 grad(E)=64.163 E(BOND)=241.926 E(ANGL)=396.961 | | E(IMPR)=94.391 E(VDW )=26.262 E(CDIH)=17.003 E(NOE )=48.740 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1608.899 E(kin)=799.552 temperature=997.157 | | Etotal =809.347 grad(E)=63.045 E(BOND)=285.070 E(ANGL)=358.963 | | E(IMPR)=69.770 E(VDW )=26.882 E(CDIH)=21.268 E(NOE )=47.394 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1639.398 E(kin)=806.952 temperature=1006.386 | | Etotal =832.445 grad(E)=64.192 E(BOND)=273.039 E(ANGL)=360.003 | | E(IMPR)=92.304 E(VDW )=28.152 E(CDIH)=19.832 E(NOE )=59.116 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1631.570 E(kin)=815.287 temperature=1016.781 | | Etotal =816.283 grad(E)=60.767 E(BOND)=231.673 E(ANGL)=415.900 | | E(IMPR)=66.431 E(VDW )=26.240 E(CDIH)=27.432 E(NOE )=48.607 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1588.802 E(kin)=754.774 temperature=941.312 | | Etotal =834.028 grad(E)=64.017 E(BOND)=258.930 E(ANGL)=400.123 | | E(IMPR)=74.565 E(VDW )=23.248 E(CDIH)=27.739 E(NOE )=49.423 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1586.540 E(kin)=824.103 temperature=1027.776 | | Etotal =762.437 grad(E)=60.478 E(BOND)=201.155 E(ANGL)=412.097 | | E(IMPR)=58.212 E(VDW )=22.179 E(CDIH)=27.715 E(NOE )=41.078 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1600.457 E(kin)=881.745 temperature=1099.664 | | Etotal =718.711 grad(E)=57.776 E(BOND)=206.875 E(ANGL)=352.370 | | E(IMPR)=70.771 E(VDW )=20.283 E(CDIH)=37.605 E(NOE )=30.807 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1570.532 E(kin)=784.788 temperature=978.745 | | Etotal =785.744 grad(E)=61.804 E(BOND)=229.688 E(ANGL)=385.539 | | E(IMPR)=86.854 E(VDW )=20.997 E(CDIH)=33.936 E(NOE )=28.730 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1580.611 E(kin)=841.353 temperature=1049.288 | | Etotal =739.259 grad(E)=57.340 E(BOND)=219.726 E(ANGL)=363.314 | | E(IMPR)=78.558 E(VDW )=20.473 E(CDIH)=27.235 E(NOE )=29.952 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1559.135 E(kin)=815.008 temperature=1016.433 | | Etotal =744.127 grad(E)=59.987 E(BOND)=236.377 E(ANGL)=357.011 | | E(IMPR)=85.251 E(VDW )=17.661 E(CDIH)=26.530 E(NOE )=21.295 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1542.841 E(kin)=771.785 temperature=962.527 | | Etotal =771.056 grad(E)=62.589 E(BOND)=258.765 E(ANGL)=379.484 | | E(IMPR)=66.592 E(VDW )=20.567 E(CDIH)=25.979 E(NOE )=19.670 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1539.544 E(kin)=795.754 temperature=992.421 | | Etotal =743.789 grad(E)=58.207 E(BOND)=227.735 E(ANGL)=370.612 | | E(IMPR)=77.881 E(VDW )=23.217 E(CDIH)=21.882 E(NOE )=22.462 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1553.310 E(kin)=835.238 temperature=1041.663 | | Etotal =718.072 grad(E)=58.025 E(BOND)=223.795 E(ANGL)=352.248 | | E(IMPR)=67.148 E(VDW )=25.386 E(CDIH)=22.442 E(NOE )=27.053 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1590.122 E(kin)=790.319 temperature=985.642 | | Etotal =799.803 grad(E)=63.936 E(BOND)=270.587 E(ANGL)=357.240 | | E(IMPR)=92.103 E(VDW )=26.494 E(CDIH)=29.604 E(NOE )=23.775 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1599.298 E(kin)=819.080 temperature=1021.511 | | Etotal =780.219 grad(E)=64.162 E(BOND)=261.637 E(ANGL)=361.351 | | E(IMPR)=82.778 E(VDW )=24.764 E(CDIH)=28.295 E(NOE )=21.393 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1586.411 E(kin)=799.108 temperature=996.603 | | Etotal =787.303 grad(E)=62.378 E(BOND)=231.711 E(ANGL)=423.223 | | E(IMPR)=61.222 E(VDW )=22.971 E(CDIH)=24.631 E(NOE )=23.544 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1582.579 E(kin)=767.285 temperature=956.916 | | Etotal =815.294 grad(E)=64.471 E(BOND)=253.480 E(ANGL)=394.653 | | E(IMPR)=91.074 E(VDW )=20.549 E(CDIH)=30.866 E(NOE )=24.672 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1574.643 E(kin)=788.857 temperature=983.818 | | Etotal =785.786 grad(E)=61.581 E(BOND)=249.910 E(ANGL)=373.935 | | E(IMPR)=80.092 E(VDW )=21.441 E(CDIH)=38.315 E(NOE )=22.094 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1603.535 E(kin)=790.615 temperature=986.012 | | Etotal =812.920 grad(E)=62.413 E(BOND)=237.824 E(ANGL)=410.713 | | E(IMPR)=68.154 E(VDW )=24.722 E(CDIH)=41.671 E(NOE )=29.836 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1590.150 E(kin)=794.973 temperature=991.446 | | Etotal =795.177 grad(E)=61.792 E(BOND)=240.907 E(ANGL)=383.568 | | E(IMPR)=83.240 E(VDW )=26.185 E(CDIH)=35.024 E(NOE )=26.253 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1616.399 E(kin)=800.940 temperature=998.888 | | Etotal =815.459 grad(E)=64.694 E(BOND)=279.261 E(ANGL)=368.270 | | E(IMPR)=87.525 E(VDW )=28.379 E(CDIH)=33.561 E(NOE )=18.463 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1597.227 E(kin)=759.032 temperature=946.623 | | Etotal =838.194 grad(E)=65.332 E(BOND)=254.227 E(ANGL)=421.027 | | E(IMPR)=70.182 E(VDW )=30.259 E(CDIH)=43.054 E(NOE )=19.445 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1612.689 E(kin)=786.991 temperature=981.491 | | Etotal =825.698 grad(E)=61.863 E(BOND)=278.725 E(ANGL)=360.043 | | E(IMPR)=90.886 E(VDW )=32.794 E(CDIH)=41.533 E(NOE )=21.718 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1625.974 E(kin)=777.771 temperature=969.993 | | Etotal =848.202 grad(E)=65.349 E(BOND)=237.737 E(ANGL)=425.497 | | E(IMPR)=78.122 E(VDW )=31.850 E(CDIH)=42.284 E(NOE )=32.713 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1643.769 E(kin)=780.705 temperature=973.652 | | Etotal =863.064 grad(E)=63.331 E(BOND)=246.459 E(ANGL)=410.862 | | E(IMPR)=123.945 E(VDW )=27.950 E(CDIH)=31.272 E(NOE )=22.576 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1625.209 E(kin)=827.244 temperature=1031.693 | | Etotal =797.965 grad(E)=63.898 E(BOND)=242.381 E(ANGL)=388.383 | | E(IMPR)=80.365 E(VDW )=29.201 E(CDIH)=34.594 E(NOE )=23.040 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1639.050 E(kin)=788.048 temperature=982.810 | | Etotal =851.001 grad(E)=61.779 E(BOND)=244.255 E(ANGL)=414.187 | | E(IMPR)=95.673 E(VDW )=27.233 E(CDIH)=46.947 E(NOE )=22.706 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1620.262 E(kin)=806.885 temperature=1006.302 | | Etotal =813.377 grad(E)=64.371 E(BOND)=269.785 E(ANGL)=387.164 | | E(IMPR)=71.013 E(VDW )=26.233 E(CDIH)=39.521 E(NOE )=19.661 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1579.723 E(kin)=760.643 temperature=948.632 | | Etotal =819.080 grad(E)=63.868 E(BOND)=254.270 E(ANGL)=412.678 | | E(IMPR)=82.697 E(VDW )=26.441 E(CDIH)=21.441 E(NOE )=21.553 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1610.117 E(kin)=800.085 temperature=997.822 | | Etotal =810.032 grad(E)=62.689 E(BOND)=265.678 E(ANGL)=371.533 | | E(IMPR)=89.267 E(VDW )=27.577 E(CDIH)=34.782 E(NOE )=21.193 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1646.744 E(kin)=776.919 temperature=968.930 | | Etotal =869.825 grad(E)=68.558 E(BOND)=263.293 E(ANGL)=428.701 | | E(IMPR)=87.594 E(VDW )=27.248 E(CDIH)=33.057 E(NOE )=29.932 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1634.686 E(kin)=830.669 temperature=1035.964 | | Etotal =804.018 grad(E)=63.239 E(BOND)=233.082 E(ANGL)=423.031 | | E(IMPR)=77.040 E(VDW )=26.961 E(CDIH)=30.318 E(NOE )=13.586 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1603.442 E(kin)=805.491 temperature=1004.564 | | Etotal =797.951 grad(E)=67.557 E(BOND)=246.282 E(ANGL)=393.687 | | E(IMPR)=84.603 E(VDW )=26.459 E(CDIH)=33.269 E(NOE )=13.651 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1610.495 E(kin)=814.181 temperature=1015.402 | | Etotal =796.314 grad(E)=63.132 E(BOND)=239.860 E(ANGL)=389.607 | | E(IMPR)=87.775 E(VDW )=28.386 E(CDIH)=33.825 E(NOE )=16.860 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1627.294 E(kin)=807.748 temperature=1007.379 | | Etotal =819.546 grad(E)=63.988 E(BOND)=246.672 E(ANGL)=396.770 | | E(IMPR)=91.186 E(VDW )=28.434 E(CDIH)=31.846 E(NOE )=24.638 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1648.247 E(kin)=790.295 temperature=985.612 | | Etotal =857.952 grad(E)=65.898 E(BOND)=292.730 E(ANGL)=378.702 | | E(IMPR)=107.646 E(VDW )=28.143 E(CDIH)=32.819 E(NOE )=17.912 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1639.190 E(kin)=815.793 temperature=1017.412 | | Etotal =823.397 grad(E)=64.582 E(BOND)=269.526 E(ANGL)=386.776 | | E(IMPR)=93.072 E(VDW )=27.630 E(CDIH)=31.368 E(NOE )=15.025 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1619.120 E(kin)=782.938 temperature=976.437 | | Etotal =836.182 grad(E)=64.991 E(BOND)=256.780 E(ANGL)=420.379 | | E(IMPR)=74.628 E(VDW )=24.898 E(CDIH)=38.246 E(NOE )=21.253 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1588.137 E(kin)=816.515 temperature=1018.312 | | Etotal =771.623 grad(E)=66.742 E(BOND)=272.182 E(ANGL)=350.705 | | E(IMPR)=71.277 E(VDW )=23.764 E(CDIH)=39.471 E(NOE )=14.223 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1609.231 E(kin)=823.027 temperature=1026.434 | | Etotal =786.204 grad(E)=62.390 E(BOND)=261.167 E(ANGL)=356.746 | | E(IMPR)=90.452 E(VDW )=22.117 E(CDIH)=32.236 E(NOE )=23.486 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1613.291 E(kin)=794.679 temperature=991.079 | | Etotal =818.613 grad(E)=62.525 E(BOND)=226.879 E(ANGL)=406.581 | | E(IMPR)=110.283 E(VDW )=23.317 E(CDIH)=34.105 E(NOE )=17.447 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1640.630 E(kin)=816.760 temperature=1018.618 | | Etotal =823.870 grad(E)=65.280 E(BOND)=241.650 E(ANGL)=379.979 | | E(IMPR)=115.355 E(VDW )=22.017 E(CDIH)=33.264 E(NOE )=31.605 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1615.775 E(kin)=779.154 temperature=971.718 | | Etotal =836.621 grad(E)=63.685 E(BOND)=229.934 E(ANGL)=425.642 | | E(IMPR)=110.776 E(VDW )=20.782 E(CDIH)=21.955 E(NOE )=27.532 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1642.903 E(kin)=815.882 temperature=1017.522 | | Etotal =827.021 grad(E)=64.620 E(BOND)=268.277 E(ANGL)=417.252 | | E(IMPR)=80.087 E(VDW )=20.392 E(CDIH)=27.727 E(NOE )=13.287 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1602.625 E(kin)=822.423 temperature=1025.680 | | Etotal =780.203 grad(E)=63.212 E(BOND)=247.990 E(ANGL)=379.221 | | E(IMPR)=83.487 E(VDW )=21.200 E(CDIH)=27.421 E(NOE )=20.883 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1593.351 E(kin)=794.037 temperature=990.278 | | Etotal =799.314 grad(E)=63.078 E(BOND)=251.845 E(ANGL)=392.624 | | E(IMPR)=98.218 E(VDW )=21.969 E(CDIH)=26.624 E(NOE )=8.034 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1619.007 E(kin)=805.952 temperature=1005.139 | | Etotal =813.054 grad(E)=64.702 E(BOND)=276.416 E(ANGL)=384.523 | | E(IMPR)=91.641 E(VDW )=23.001 E(CDIH)=19.683 E(NOE )=17.792 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1572.883 E(kin)=833.504 temperature=1039.500 | | Etotal =739.379 grad(E)=62.231 E(BOND)=251.535 E(ANGL)=351.942 | | E(IMPR)=81.413 E(VDW )=24.063 E(CDIH)=14.990 E(NOE )=15.436 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1608.069 E(kin)=853.585 temperature=1064.544 | | Etotal =754.484 grad(E)=63.684 E(BOND)=254.813 E(ANGL)=345.893 | | E(IMPR)=85.612 E(VDW )=24.401 E(CDIH)=15.078 E(NOE )=28.686 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1612.421 E(kin)=729.390 temperature=909.655 | | Etotal =883.031 grad(E)=67.668 E(BOND)=300.834 E(ANGL)=405.776 | | E(IMPR)=107.310 E(VDW )=24.453 E(CDIH)=25.169 E(NOE )=19.488 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1612.015 E(kin)=836.100 temperature=1042.738 | | Etotal =775.914 grad(E)=64.755 E(BOND)=265.344 E(ANGL)=354.049 | | E(IMPR)=96.750 E(VDW )=23.424 E(CDIH)=25.043 E(NOE )=11.305 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1603.791 E(kin)=798.874 temperature=996.312 | | Etotal =804.917 grad(E)=64.522 E(BOND)=245.936 E(ANGL)=415.643 | | E(IMPR)=87.542 E(VDW )=23.719 E(CDIH)=16.295 E(NOE )=15.782 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1597.751 E(kin)=829.822 temperature=1034.908 | | Etotal =767.929 grad(E)=61.763 E(BOND)=268.609 E(ANGL)=349.066 | | E(IMPR)=95.425 E(VDW )=21.972 E(CDIH)=18.822 E(NOE )=14.035 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1608.539 E(kin)=815.244 temperature=1016.727 | | Etotal =793.296 grad(E)=63.924 E(BOND)=246.911 E(ANGL)=403.167 | | E(IMPR)=89.583 E(VDW )=19.893 E(CDIH)=19.144 E(NOE )=14.596 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1563.112 E(kin)=772.275 temperature=963.139 | | Etotal =790.837 grad(E)=64.813 E(BOND)=259.836 E(ANGL)=385.397 | | E(IMPR)=84.524 E(VDW )=17.547 E(CDIH)=16.254 E(NOE )=27.279 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1604.949 E(kin)=775.757 temperature=967.482 | | Etotal =829.191 grad(E)=67.665 E(BOND)=286.292 E(ANGL)=394.061 | | E(IMPR)=88.169 E(VDW )=17.738 E(CDIH)=27.331 E(NOE )=15.601 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1615.452 E(kin)=748.366 temperature=933.321 | | Etotal =867.086 grad(E)=67.867 E(BOND)=263.146 E(ANGL)=430.328 | | E(IMPR)=110.119 E(VDW )=20.189 E(CDIH)=28.990 E(NOE )=14.314 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1593.194 E(kin)=835.077 temperature=1041.462 | | Etotal =758.116 grad(E)=61.427 E(BOND)=247.525 E(ANGL)=369.764 | | E(IMPR)=75.938 E(VDW )=22.123 E(CDIH)=21.125 E(NOE )=21.642 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1607.433 E(kin)=809.733 temperature=1009.855 | | Etotal =797.700 grad(E)=64.682 E(BOND)=278.752 E(ANGL)=365.604 | | E(IMPR)=86.350 E(VDW )=24.351 E(CDIH)=26.763 E(NOE )=15.881 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1611.850 E(kin)=797.777 temperature=994.943 | | Etotal =814.073 grad(E)=65.287 E(BOND)=293.549 E(ANGL)=372.293 | | E(IMPR)=77.855 E(VDW )=24.974 E(CDIH)=26.337 E(NOE )=19.064 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1590.340 E(kin)=787.100 temperature=981.628 | | Etotal =803.239 grad(E)=64.828 E(BOND)=246.008 E(ANGL)=411.227 | | E(IMPR)=83.591 E(VDW )=25.176 E(CDIH)=21.826 E(NOE )=15.411 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1578.537 E(kin)=792.127 temperature=987.898 | | Etotal =786.409 grad(E)=66.119 E(BOND)=237.617 E(ANGL)=406.861 | | E(IMPR)=83.316 E(VDW )=22.781 E(CDIH)=20.787 E(NOE )=15.047 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1573.027 E(kin)=782.264 temperature=975.597 | | Etotal =790.763 grad(E)=67.038 E(BOND)=266.284 E(ANGL)=380.865 | | E(IMPR)=79.734 E(VDW )=21.616 E(CDIH)=18.926 E(NOE )=23.337 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1598.777 E(kin)=819.383 temperature=1021.889 | | Etotal =779.394 grad(E)=64.415 E(BOND)=266.009 E(ANGL)=389.221 | | E(IMPR)=66.811 E(VDW )=20.680 E(CDIH)=13.818 E(NOE )=22.857 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1576.857 E(kin)=837.300 temperature=1044.234 | | Etotal =739.558 grad(E)=63.762 E(BOND)=250.945 E(ANGL)=369.848 | | E(IMPR)=73.324 E(VDW )=18.629 E(CDIH)=10.283 E(NOE )=16.528 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1592.956 E(kin)=812.646 temperature=1013.487 | | Etotal =780.310 grad(E)=66.509 E(BOND)=264.632 E(ANGL)=392.734 | | E(IMPR)=72.153 E(VDW )=17.953 E(CDIH)=12.787 E(NOE )=20.051 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1597.580 E(kin)=785.937 temperature=980.177 | | Etotal =811.644 grad(E)=64.751 E(BOND)=231.265 E(ANGL)=407.329 | | E(IMPR)=102.452 E(VDW )=17.985 E(CDIH)=24.776 E(NOE )=27.836 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1622.987 E(kin)=794.079 temperature=990.331 | | Etotal =828.909 grad(E)=67.082 E(BOND)=303.857 E(ANGL)=383.055 | | E(IMPR)=84.479 E(VDW )=16.533 E(CDIH)=21.774 E(NOE )=19.212 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1598.107 E(kin)=860.988 temperature=1073.777 | | Etotal =737.119 grad(E)=65.099 E(BOND)=260.213 E(ANGL)=339.123 | | E(IMPR)=78.920 E(VDW )=14.281 E(CDIH)=18.241 E(NOE )=26.341 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1616.041 E(kin)=805.634 temperature=1004.743 | | Etotal =810.406 grad(E)=69.541 E(BOND)=311.415 E(ANGL)=349.496 | | E(IMPR)=92.577 E(VDW )=14.099 E(CDIH)=15.846 E(NOE )=26.974 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1584.229 E(kin)=803.235 temperature=1001.751 | | Etotal =780.994 grad(E)=67.655 E(BOND)=265.428 E(ANGL)=371.205 | | E(IMPR)=86.704 E(VDW )=13.671 E(CDIH)=20.368 E(NOE )=23.618 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1599.732 E(kin)=801.817 temperature=999.982 | | Etotal =797.915 grad(E)=65.880 E(BOND)=247.821 E(ANGL)=396.787 | | E(IMPR)=88.544 E(VDW )=15.635 E(CDIH)=27.745 E(NOE )=21.383 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1631.142 E(kin)=828.348 temperature=1033.069 | | Etotal =802.794 grad(E)=65.322 E(BOND)=240.439 E(ANGL)=399.754 | | E(IMPR)=88.555 E(VDW )=16.862 E(CDIH)=24.149 E(NOE )=33.035 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1607.833 E(kin)=794.621 temperature=991.007 | | Etotal =813.212 grad(E)=65.575 E(BOND)=239.843 E(ANGL)=423.742 | | E(IMPR)=80.551 E(VDW )=17.282 E(CDIH)=19.976 E(NOE )=31.818 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1600.078 E(kin)=802.372 temperature=1000.674 | | Etotal =797.706 grad(E)=66.618 E(BOND)=249.713 E(ANGL)=389.745 | | E(IMPR)=81.901 E(VDW )=17.945 E(CDIH)=28.425 E(NOE )=29.977 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1628.752 E(kin)=814.562 temperature=1015.876 | | Etotal =814.190 grad(E)=65.184 E(BOND)=243.776 E(ANGL)=411.042 | | E(IMPR)=66.349 E(VDW )=17.821 E(CDIH)=28.718 E(NOE )=46.484 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1622.373 E(kin)=747.477 temperature=932.212 | | Etotal =874.896 grad(E)=70.032 E(BOND)=319.492 E(ANGL)=405.334 | | E(IMPR)=77.781 E(VDW )=17.511 E(CDIH)=21.746 E(NOE )=33.032 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1618.756 E(kin)=789.571 temperature=984.709 | | Etotal =829.186 grad(E)=67.590 E(BOND)=290.740 E(ANGL)=388.853 | | E(IMPR)=76.427 E(VDW )=16.043 E(CDIH)=28.824 E(NOE )=28.299 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1627.229 E(kin)=799.472 temperature=997.057 | | Etotal =827.757 grad(E)=66.231 E(BOND)=251.613 E(ANGL)=415.383 | | E(IMPR)=91.640 E(VDW )=16.624 E(CDIH)=20.041 E(NOE )=32.455 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1589.561 E(kin)=818.501 temperature=1020.790 | | Etotal =771.060 grad(E)=64.187 E(BOND)=237.704 E(ANGL)=386.127 | | E(IMPR)=81.943 E(VDW )=16.645 E(CDIH)=21.008 E(NOE )=27.633 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1603.840 E(kin)=811.310 temperature=1011.821 | | Etotal =792.529 grad(E)=66.389 E(BOND)=293.564 E(ANGL)=365.745 | | E(IMPR)=80.457 E(VDW )=15.563 E(CDIH)=15.562 E(NOE )=21.637 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1595.492 E(kin)=793.131 temperature=989.149 | | Etotal =802.361 grad(E)=65.524 E(BOND)=271.707 E(ANGL)=405.361 | | E(IMPR)=84.862 E(VDW )=15.683 E(CDIH)=11.362 E(NOE )=13.386 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1594.624 E(kin)=816.539 temperature=1018.342 | | Etotal =778.086 grad(E)=67.010 E(BOND)=256.279 E(ANGL)=366.234 | | E(IMPR)=87.849 E(VDW )=14.169 E(CDIH)=27.336 E(NOE )=26.218 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1605.287 E(kin)=811.645 temperature=1012.239 | | Etotal =793.642 grad(E)=64.200 E(BOND)=298.391 E(ANGL)=361.888 | | E(IMPR)=72.378 E(VDW )=14.346 E(CDIH)=22.909 E(NOE )=23.730 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1611.010 E(kin)=812.036 temperature=1012.727 | | Etotal =798.973 grad(E)=66.935 E(BOND)=251.837 E(ANGL)=424.069 | | E(IMPR)=70.932 E(VDW )=16.729 E(CDIH)=16.254 E(NOE )=19.152 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1609.656 E(kin)=797.119 temperature=994.123 | | Etotal =812.537 grad(E)=65.766 E(BOND)=272.240 E(ANGL)=401.885 | | E(IMPR)=79.046 E(VDW )=17.594 E(CDIH)=16.008 E(NOE )=25.765 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1594.467 E(kin)=807.674 temperature=1007.286 | | Etotal =786.793 grad(E)=65.212 E(BOND)=228.672 E(ANGL)=404.477 | | E(IMPR)=83.462 E(VDW )=15.380 E(CDIH)=21.253 E(NOE )=33.549 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1600.375 E(kin)=814.322 temperature=1015.577 | | Etotal =786.053 grad(E)=63.881 E(BOND)=240.376 E(ANGL)=394.170 | | E(IMPR)=101.502 E(VDW )=15.714 E(CDIH)=14.164 E(NOE )=20.128 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1611.342 E(kin)=826.510 temperature=1030.778 | | Etotal =784.832 grad(E)=64.696 E(BOND)=258.999 E(ANGL)=380.837 | | E(IMPR)=89.007 E(VDW )=15.516 E(CDIH)=14.484 E(NOE )=25.989 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1599.233 E(kin)=801.121 temperature=999.114 | | Etotal =798.112 grad(E)=63.752 E(BOND)=257.978 E(ANGL)=389.325 | | E(IMPR)=90.638 E(VDW )=15.375 E(CDIH)=11.206 E(NOE )=33.591 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1662.158 E(kin)=783.750 temperature=977.449 | | Etotal =878.408 grad(E)=67.170 E(BOND)=276.969 E(ANGL)=442.365 | | E(IMPR)=94.161 E(VDW )=18.264 E(CDIH)=13.003 E(NOE )=33.646 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1609.131 E(kin)=837.761 temperature=1044.810 | | Etotal =771.369 grad(E)=62.975 E(BOND)=232.448 E(ANGL)=382.879 | | E(IMPR)=95.205 E(VDW )=18.135 E(CDIH)=15.419 E(NOE )=27.284 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1589.931 E(kin)=740.554 temperature=923.578 | | Etotal =849.377 grad(E)=66.962 E(BOND)=279.085 E(ANGL)=414.098 | | E(IMPR)=100.018 E(VDW )=18.326 E(CDIH)=16.858 E(NOE )=20.992 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1615.627 E(kin)=804.940 temperature=1003.876 | | Etotal =810.687 grad(E)=67.602 E(BOND)=268.889 E(ANGL)=400.493 | | E(IMPR)=85.047 E(VDW )=18.232 E(CDIH)=12.810 E(NOE )=25.215 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1609.425 E(kin)=815.174 temperature=1016.640 | | Etotal =794.251 grad(E)=65.953 E(BOND)=234.971 E(ANGL)=416.409 | | E(IMPR)=70.181 E(VDW )=18.303 E(CDIH)=18.190 E(NOE )=36.197 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1632.380 E(kin)=809.253 temperature=1009.255 | | Etotal =823.128 grad(E)=65.290 E(BOND)=258.271 E(ANGL)=404.300 | | E(IMPR)=94.475 E(VDW )=20.301 E(CDIH)=13.281 E(NOE )=32.501 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1593.768 E(kin)=806.297 temperature=1005.569 | | Etotal =787.471 grad(E)=64.434 E(BOND)=286.302 E(ANGL)=365.249 | | E(IMPR)=82.626 E(VDW )=21.232 E(CDIH)=8.071 E(NOE )=23.992 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1571.235 E(kin)=800.913 temperature=998.855 | | Etotal =770.322 grad(E)=64.910 E(BOND)=286.299 E(ANGL)=376.107 | | E(IMPR)=58.492 E(VDW )=20.925 E(CDIH)=15.004 E(NOE )=13.496 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1616.801 E(kin)=774.830 temperature=966.325 | | Etotal =841.971 grad(E)=65.784 E(BOND)=289.471 E(ANGL)=419.417 | | E(IMPR)=75.828 E(VDW )=19.271 E(CDIH)=17.972 E(NOE )=20.012 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1585.951 E(kin)=823.909 temperature=1027.534 | | Etotal =762.042 grad(E)=64.947 E(BOND)=263.979 E(ANGL)=354.267 | | E(IMPR)=87.442 E(VDW )=18.624 E(CDIH)=12.554 E(NOE )=25.176 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1615.238 E(kin)=824.864 temperature=1028.725 | | Etotal =790.374 grad(E)=65.004 E(BOND)=287.000 E(ANGL)=365.718 | | E(IMPR)=72.546 E(VDW )=17.896 E(CDIH)=18.601 E(NOE )=28.612 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1618.442 E(kin)=817.134 temperature=1019.085 | | Etotal =801.307 grad(E)=65.628 E(BOND)=260.397 E(ANGL)=385.062 | | E(IMPR)=80.585 E(VDW )=16.416 E(CDIH)=25.069 E(NOE )=33.778 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1606.871 E(kin)=832.781 temperature=1038.598 | | Etotal =774.090 grad(E)=64.788 E(BOND)=249.832 E(ANGL)=363.835 | | E(IMPR)=96.558 E(VDW )=17.267 E(CDIH)=23.263 E(NOE )=23.336 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1616.285 E(kin)=773.229 temperature=964.328 | | Etotal =843.056 grad(E)=67.553 E(BOND)=289.677 E(ANGL)=392.236 | | E(IMPR)=100.503 E(VDW )=17.383 E(CDIH)=22.297 E(NOE )=20.960 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1596.915 E(kin)=775.827 temperature=967.569 | | Etotal =821.088 grad(E)=67.739 E(BOND)=311.107 E(ANGL)=384.786 | | E(IMPR)=70.603 E(VDW )=15.802 E(CDIH)=23.916 E(NOE )=14.873 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1614.069 E(kin)=774.923 temperature=966.441 | | Etotal =839.146 grad(E)=67.576 E(BOND)=292.509 E(ANGL)=420.008 | | E(IMPR)=71.173 E(VDW )=14.946 E(CDIH)=21.264 E(NOE )=19.246 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1586.018 E(kin)=800.724 temperature=998.619 | | Etotal =785.294 grad(E)=66.745 E(BOND)=267.346 E(ANGL)=396.994 | | E(IMPR)=78.789 E(VDW )=14.857 E(CDIH)=17.421 E(NOE )=9.887 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1579.846 E(kin)=772.524 temperature=963.449 | | Etotal =807.322 grad(E)=67.394 E(BOND)=293.468 E(ANGL)=386.916 | | E(IMPR)=73.432 E(VDW )=15.040 E(CDIH)=17.063 E(NOE )=21.404 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1630.001 E(kin)=807.240 temperature=1006.745 | | Etotal =822.761 grad(E)=68.014 E(BOND)=292.214 E(ANGL)=385.718 | | E(IMPR)=79.188 E(VDW )=15.007 E(CDIH)=20.325 E(NOE )=30.308 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1636.390 E(kin)=801.377 temperature=999.433 | | Etotal =835.013 grad(E)=69.403 E(BOND)=294.896 E(ANGL)=403.709 | | E(IMPR)=64.372 E(VDW )=13.450 E(CDIH)=15.388 E(NOE )=43.198 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1608.859 E(kin)=794.976 temperature=991.450 | | Etotal =813.883 grad(E)=67.120 E(BOND)=234.202 E(ANGL)=438.538 | | E(IMPR)=89.028 E(VDW )=14.178 E(CDIH)=16.915 E(NOE )=21.023 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1614.097 E(kin)=755.800 temperature=942.592 | | Etotal =858.297 grad(E)=67.242 E(BOND)=311.478 E(ANGL)=404.047 | | E(IMPR)=82.348 E(VDW )=14.688 E(CDIH)=28.773 E(NOE )=16.963 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1602.987 E(kin)=807.616 temperature=1007.214 | | Etotal =795.371 grad(E)=68.090 E(BOND)=272.223 E(ANGL)=367.800 | | E(IMPR)=89.224 E(VDW )=17.270 E(CDIH)=27.264 E(NOE )=21.589 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1615.696 E(kin)=770.456 temperature=960.871 | | Etotal =845.240 grad(E)=70.003 E(BOND)=297.597 E(ANGL)=399.055 | | E(IMPR)=78.351 E(VDW )=18.390 E(CDIH)=33.581 E(NOE )=18.265 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1610.299 E(kin)=829.442 temperature=1034.434 | | Etotal =780.857 grad(E)=68.473 E(BOND)=285.016 E(ANGL)=341.641 | | E(IMPR)=86.460 E(VDW )=20.505 E(CDIH)=27.582 E(NOE )=19.654 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1602.154 E(kin)=794.867 temperature=991.314 | | Etotal =807.287 grad(E)=66.867 E(BOND)=277.185 E(ANGL)=372.910 | | E(IMPR)=84.956 E(VDW )=21.914 E(CDIH)=23.847 E(NOE )=26.475 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1602.396 E(kin)=801.398 temperature=999.460 | | Etotal =800.998 grad(E)=69.954 E(BOND)=309.779 E(ANGL)=345.944 | | E(IMPR)=79.948 E(VDW )=22.450 E(CDIH)=24.669 E(NOE )=18.207 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1607.400 E(kin)=776.693 temperature=968.649 | | Etotal =830.707 grad(E)=68.787 E(BOND)=303.322 E(ANGL)=371.219 | | E(IMPR)=80.511 E(VDW )=23.144 E(CDIH)=24.836 E(NOE )=27.675 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1637.303 E(kin)=768.020 temperature=957.832 | | Etotal =869.284 grad(E)=68.855 E(BOND)=314.704 E(ANGL)=397.917 | | E(IMPR)=86.438 E(VDW )=24.942 E(CDIH)=20.587 E(NOE )=24.695 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1653.687 E(kin)=824.916 temperature=1028.790 | | Etotal =828.771 grad(E)=68.229 E(BOND)=298.454 E(ANGL)=379.938 | | E(IMPR)=80.059 E(VDW )=26.724 E(CDIH)=26.238 E(NOE )=17.359 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1616.851 E(kin)=795.770 temperature=992.440 | | Etotal =821.081 grad(E)=69.859 E(BOND)=314.208 E(ANGL)=378.240 | | E(IMPR)=63.052 E(VDW )=25.564 E(CDIH)=16.095 E(NOE )=23.922 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1630.778 E(kin)=784.883 temperature=978.862 | | Etotal =845.895 grad(E)=68.885 E(BOND)=295.623 E(ANGL)=403.365 | | E(IMPR)=82.173 E(VDW )=24.184 E(CDIH)=20.281 E(NOE )=20.269 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1620.525 E(kin)=809.057 temperature=1009.011 | | Etotal =811.468 grad(E)=66.909 E(BOND)=306.950 E(ANGL)=354.448 | | E(IMPR)=75.539 E(VDW )=23.299 E(CDIH)=28.196 E(NOE )=23.035 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1625.595 E(kin)=838.735 temperature=1046.024 | | Etotal =786.859 grad(E)=68.136 E(BOND)=278.869 E(ANGL)=378.217 | | E(IMPR)=67.656 E(VDW )=22.712 E(CDIH)=19.368 E(NOE )=20.038 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1586.108 E(kin)=821.568 temperature=1024.615 | | Etotal =764.539 grad(E)=63.551 E(BOND)=258.661 E(ANGL)=360.397 | | E(IMPR)=82.370 E(VDW )=20.846 E(CDIH)=18.326 E(NOE )=23.940 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1611.300 E(kin)=803.211 temperature=1001.720 | | Etotal =808.090 grad(E)=66.725 E(BOND)=280.723 E(ANGL)=372.163 | | E(IMPR)=89.022 E(VDW )=20.657 E(CDIH)=25.751 E(NOE )=19.773 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1618.895 E(kin)=825.111 temperature=1029.033 | | Etotal =793.784 grad(E)=69.217 E(BOND)=293.041 E(ANGL)=357.926 | | E(IMPR)=89.960 E(VDW )=19.720 E(CDIH)=21.212 E(NOE )=11.925 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1589.787 E(kin)=799.456 temperature=997.037 | | Etotal =790.331 grad(E)=65.197 E(BOND)=258.550 E(ANGL)=406.426 | | E(IMPR)=71.232 E(VDW )=21.023 E(CDIH)=22.716 E(NOE )=10.384 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1607.706 E(kin)=749.003 temperature=934.116 | | Etotal =858.702 grad(E)=69.919 E(BOND)=290.719 E(ANGL)=424.474 | | E(IMPR)=77.299 E(VDW )=21.168 E(CDIH)=35.393 E(NOE )=9.650 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1646.413 E(kin)=834.193 temperature=1040.359 | | Etotal =812.220 grad(E)=67.637 E(BOND)=268.380 E(ANGL)=394.879 | | E(IMPR)=76.726 E(VDW )=24.021 E(CDIH)=34.347 E(NOE )=13.867 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1646.092 E(kin)=840.085 temperature=1047.708 | | Etotal =806.007 grad(E)=67.846 E(BOND)=277.681 E(ANGL)=393.291 | | E(IMPR)=62.570 E(VDW )=23.218 E(CDIH)=33.053 E(NOE )=16.193 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1629.796 E(kin)=830.104 temperature=1035.260 | | Etotal =799.691 grad(E)=65.431 E(BOND)=253.046 E(ANGL)=400.286 | | E(IMPR)=74.950 E(VDW )=24.153 E(CDIH)=36.557 E(NOE )=10.700 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1641.177 E(kin)=800.434 temperature=998.257 | | Etotal =840.743 grad(E)=66.341 E(BOND)=288.243 E(ANGL)=380.755 | | E(IMPR)=91.530 E(VDW )=25.097 E(CDIH)=31.420 E(NOE )=23.698 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1666.020 E(kin)=805.420 temperature=1004.475 | | Etotal =860.600 grad(E)=66.912 E(BOND)=265.574 E(ANGL)=424.218 | | E(IMPR)=96.270 E(VDW )=25.087 E(CDIH)=25.076 E(NOE )=24.375 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1668.118 E(kin)=721.679 temperature=900.038 | | Etotal =946.439 grad(E)=72.565 E(BOND)=350.339 E(ANGL)=428.669 | | E(IMPR)=94.567 E(VDW )=24.911 E(CDIH)=28.090 E(NOE )=19.863 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1614.815 E(kin)=858.968 temperature=1071.258 | | Etotal =755.846 grad(E)=63.778 E(BOND)=267.496 E(ANGL)=346.587 | | E(IMPR)=65.759 E(VDW )=23.120 E(CDIH)=30.174 E(NOE )=22.710 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1637.186 E(kin)=843.689 temperature=1052.202 | | Etotal =793.497 grad(E)=65.860 E(BOND)=253.681 E(ANGL)=396.184 | | E(IMPR)=61.552 E(VDW )=22.797 E(CDIH)=37.570 E(NOE )=21.714 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1625.272 E(kin)=782.751 temperature=976.204 | | Etotal =842.520 grad(E)=67.368 E(BOND)=293.081 E(ANGL)=419.001 | | E(IMPR)=65.416 E(VDW )=23.316 E(CDIH)=32.870 E(NOE )=8.836 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1615.669 E(kin)=782.478 temperature=975.864 | | Etotal =833.190 grad(E)=67.614 E(BOND)=281.827 E(ANGL)=397.025 | | E(IMPR)=89.239 E(VDW )=22.011 E(CDIH)=30.866 E(NOE )=12.223 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1622.520 E(kin)=831.469 temperature=1036.962 | | Etotal =791.051 grad(E)=66.451 E(BOND)=270.502 E(ANGL)=371.846 | | E(IMPR)=83.403 E(VDW )=20.844 E(CDIH)=34.068 E(NOE )=10.389 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1614.695 E(kin)=801.121 temperature=999.114 | | Etotal =813.574 grad(E)=67.079 E(BOND)=310.505 E(ANGL)=372.348 | | E(IMPR)=70.710 E(VDW )=20.179 E(CDIH)=32.080 E(NOE )=7.752 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1617.724 E(kin)=772.351 temperature=963.234 | | Etotal =845.373 grad(E)=69.791 E(BOND)=283.510 E(ANGL)=427.437 | | E(IMPR)=78.008 E(VDW )=18.951 E(CDIH)=23.589 E(NOE )=13.879 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1594.412 E(kin)=796.234 temperature=993.020 | | Etotal =798.178 grad(E)=68.595 E(BOND)=279.283 E(ANGL)=384.451 | | E(IMPR)=76.829 E(VDW )=19.959 E(CDIH)=21.049 E(NOE )=16.607 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2932.508 E(kin)=791.187 temperature=986.725 | | Etotal =2141.321 grad(E)=173.978 E(BOND)=246.268 E(ANGL)=1044.240 | | E(IMPR)=786.579 E(VDW )=20.611 E(CDIH)=21.550 E(NOE )=22.073 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1833.540 E(kin)=901.624 temperature=1124.456 | | Etotal =931.916 grad(E)=110.565 E(BOND)=273.744 E(ANGL)=387.290 | | E(IMPR)=194.396 E(VDW )=20.760 E(CDIH)=34.048 E(NOE )=21.678 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1738.994 E(kin)=788.081 temperature=982.852 | | Etotal =950.913 grad(E)=103.529 E(BOND)=315.162 E(ANGL)=394.293 | | E(IMPR)=178.243 E(VDW )=19.095 E(CDIH)=25.193 E(NOE )=18.928 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1733.335 E(kin)=821.831 temperature=1024.942 | | Etotal =911.504 grad(E)=102.853 E(BOND)=295.288 E(ANGL)=398.378 | | E(IMPR)=159.317 E(VDW )=18.987 E(CDIH)=23.572 E(NOE )=15.961 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1747.480 E(kin)=747.756 temperature=932.559 | | Etotal =999.725 grad(E)=108.911 E(BOND)=309.302 E(ANGL)=471.215 | | E(IMPR)=144.835 E(VDW )=18.541 E(CDIH)=25.280 E(NOE )=30.553 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1746.128 E(kin)=769.013 temperature=959.070 | | Etotal =977.115 grad(E)=108.393 E(BOND)=256.688 E(ANGL)=448.197 | | E(IMPR)=211.269 E(VDW )=19.761 E(CDIH)=26.796 E(NOE )=14.403 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1741.219 E(kin)=796.026 temperature=992.759 | | Etotal =945.193 grad(E)=107.330 E(BOND)=259.008 E(ANGL)=459.581 | | E(IMPR)=162.774 E(VDW )=20.774 E(CDIH)=23.216 E(NOE )=19.839 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1742.850 E(kin)=863.540 temperature=1076.960 | | Etotal =879.310 grad(E)=105.422 E(BOND)=282.337 E(ANGL)=375.018 | | E(IMPR)=159.898 E(VDW )=18.188 E(CDIH)=22.639 E(NOE )=21.230 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1731.926 E(kin)=794.772 temperature=991.196 | | Etotal =937.154 grad(E)=107.243 E(BOND)=283.920 E(ANGL)=438.373 | | E(IMPR)=148.329 E(VDW )=18.250 E(CDIH)=21.887 E(NOE )=26.394 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1706.923 E(kin)=813.567 temperature=1014.635 | | Etotal =893.357 grad(E)=100.398 E(BOND)=286.001 E(ANGL)=417.843 | | E(IMPR)=135.905 E(VDW )=18.877 E(CDIH)=24.115 E(NOE )=10.616 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1762.302 E(kin)=805.563 temperature=1004.653 | | Etotal =956.739 grad(E)=109.717 E(BOND)=329.578 E(ANGL)=409.402 | | E(IMPR)=155.695 E(VDW )=18.557 E(CDIH)=26.597 E(NOE )=16.911 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1715.789 E(kin)=817.809 temperature=1019.926 | | Etotal =897.980 grad(E)=100.251 E(BOND)=289.868 E(ANGL)=396.772 | | E(IMPR)=144.460 E(VDW )=18.601 E(CDIH)=23.849 E(NOE )=24.430 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1737.322 E(kin)=777.244 temperature=969.336 | | Etotal =960.078 grad(E)=104.376 E(BOND)=315.674 E(ANGL)=447.289 | | E(IMPR)=132.052 E(VDW )=19.311 E(CDIH)=31.919 E(NOE )=13.832 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1750.255 E(kin)=764.034 temperature=952.860 | | Etotal =986.221 grad(E)=111.551 E(BOND)=337.668 E(ANGL)=408.685 | | E(IMPR)=179.563 E(VDW )=19.483 E(CDIH)=26.701 E(NOE )=14.120 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1738.155 E(kin)=787.567 temperature=982.210 | | Etotal =950.588 grad(E)=105.373 E(BOND)=285.293 E(ANGL)=439.224 | | E(IMPR)=161.614 E(VDW )=18.716 E(CDIH)=23.357 E(NOE )=22.384 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1746.815 E(kin)=780.712 temperature=973.660 | | Etotal =966.103 grad(E)=110.026 E(BOND)=280.531 E(ANGL)=439.622 | | E(IMPR)=169.427 E(VDW )=19.991 E(CDIH)=26.212 E(NOE )=30.319 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1745.688 E(kin)=802.386 temperature=1000.692 | | Etotal =943.302 grad(E)=102.847 E(BOND)=340.597 E(ANGL)=401.512 | | E(IMPR)=138.649 E(VDW )=22.030 E(CDIH)=21.184 E(NOE )=19.331 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1725.406 E(kin)=821.478 temperature=1024.501 | | Etotal =903.928 grad(E)=103.746 E(BOND)=304.794 E(ANGL)=438.910 | | E(IMPR)=104.489 E(VDW )=21.489 E(CDIH)=17.043 E(NOE )=17.204 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1741.164 E(kin)=862.971 temperature=1076.250 | | Etotal =878.193 grad(E)=98.502 E(BOND)=265.556 E(ANGL)=415.078 | | E(IMPR)=146.161 E(VDW )=21.689 E(CDIH)=21.222 E(NOE )=8.486 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1734.792 E(kin)=787.646 temperature=982.309 | | Etotal =947.146 grad(E)=109.211 E(BOND)=267.075 E(ANGL)=435.355 | | E(IMPR)=181.145 E(VDW )=21.432 E(CDIH)=24.253 E(NOE )=17.885 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1719.124 E(kin)=809.507 temperature=1009.573 | | Etotal =909.617 grad(E)=104.446 E(BOND)=286.267 E(ANGL)=423.940 | | E(IMPR)=144.452 E(VDW )=19.802 E(CDIH)=18.685 E(NOE )=16.470 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1718.415 E(kin)=755.636 temperature=942.388 | | Etotal =962.779 grad(E)=106.865 E(BOND)=335.470 E(ANGL)=454.906 | | E(IMPR)=110.506 E(VDW )=19.872 E(CDIH)=20.317 E(NOE )=21.709 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1710.161 E(kin)=833.222 temperature=1039.149 | | Etotal =876.939 grad(E)=101.066 E(BOND)=279.598 E(ANGL)=410.351 | | E(IMPR)=127.130 E(VDW )=22.183 E(CDIH)=23.893 E(NOE )=13.783 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1727.948 E(kin)=822.589 temperature=1025.887 | | Etotal =905.359 grad(E)=104.064 E(BOND)=292.924 E(ANGL)=412.757 | | E(IMPR)=145.042 E(VDW )=21.921 E(CDIH)=18.740 E(NOE )=13.976 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1714.186 E(kin)=809.262 temperature=1009.267 | | Etotal =904.924 grad(E)=101.056 E(BOND)=295.403 E(ANGL)=446.219 | | E(IMPR)=109.528 E(VDW )=21.461 E(CDIH)=15.404 E(NOE )=16.909 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1707.576 E(kin)=823.481 temperature=1027.001 | | Etotal =884.095 grad(E)=101.809 E(BOND)=264.463 E(ANGL)=432.476 | | E(IMPR)=127.625 E(VDW )=20.592 E(CDIH)=17.923 E(NOE )=21.016 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1742.114 E(kin)=747.679 temperature=932.464 | | Etotal =994.435 grad(E)=106.817 E(BOND)=320.425 E(ANGL)=483.046 | | E(IMPR)=142.685 E(VDW )=21.308 E(CDIH)=16.547 E(NOE )=10.424 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1713.931 E(kin)=797.381 temperature=994.449 | | Etotal =916.550 grad(E)=103.717 E(BOND)=308.848 E(ANGL)=429.182 | | E(IMPR)=111.384 E(VDW )=19.757 E(CDIH)=20.601 E(NOE )=26.778 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1746.829 E(kin)=740.420 temperature=923.411 | | Etotal =1006.409 grad(E)=111.219 E(BOND)=379.016 E(ANGL)=429.311 | | E(IMPR)=138.658 E(VDW )=18.532 E(CDIH)=18.294 E(NOE )=22.598 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1734.497 E(kin)=782.399 temperature=975.764 | | Etotal =952.099 grad(E)=104.967 E(BOND)=333.656 E(ANGL)=467.918 | | E(IMPR)=97.302 E(VDW )=18.342 E(CDIH)=17.792 E(NOE )=17.089 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1719.062 E(kin)=852.764 temperature=1063.521 | | Etotal =866.298 grad(E)=97.683 E(BOND)=279.913 E(ANGL)=413.588 | | E(IMPR)=115.519 E(VDW )=19.524 E(CDIH)=23.477 E(NOE )=14.277 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1751.393 E(kin)=796.434 temperature=993.269 | | Etotal =954.959 grad(E)=106.387 E(BOND)=306.048 E(ANGL)=458.838 | | E(IMPR)=125.078 E(VDW )=22.278 E(CDIH)=21.960 E(NOE )=20.757 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1733.648 E(kin)=815.145 temperature=1016.603 | | Etotal =918.503 grad(E)=103.905 E(BOND)=266.034 E(ANGL)=494.348 | | E(IMPR)=103.215 E(VDW )=21.751 E(CDIH)=20.231 E(NOE )=12.923 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1714.843 E(kin)=806.887 temperature=1006.304 | | Etotal =907.956 grad(E)=102.547 E(BOND)=322.400 E(ANGL)=441.858 | | E(IMPR)=87.771 E(VDW )=23.110 E(CDIH)=19.339 E(NOE )=13.478 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1712.337 E(kin)=837.890 temperature=1044.970 | | Etotal =874.447 grad(E)=100.561 E(BOND)=300.411 E(ANGL)=407.036 | | E(IMPR)=108.892 E(VDW )=23.395 E(CDIH)=15.419 E(NOE )=19.293 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1727.809 E(kin)=817.101 temperature=1019.043 | | Etotal =910.708 grad(E)=104.666 E(BOND)=295.473 E(ANGL)=435.497 | | E(IMPR)=116.140 E(VDW )=21.495 E(CDIH)=17.422 E(NOE )=24.683 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1718.221 E(kin)=820.517 temperature=1023.304 | | Etotal =897.703 grad(E)=98.089 E(BOND)=296.764 E(ANGL)=401.965 | | E(IMPR)=133.658 E(VDW )=19.717 E(CDIH)=21.851 E(NOE )=23.749 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1711.464 E(kin)=821.904 temperature=1025.034 | | Etotal =889.559 grad(E)=100.248 E(BOND)=323.927 E(ANGL)=427.770 | | E(IMPR)=85.354 E(VDW )=20.634 E(CDIH)=18.042 E(NOE )=13.831 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1722.441 E(kin)=805.930 temperature=1005.111 | | Etotal =916.512 grad(E)=98.620 E(BOND)=324.701 E(ANGL)=428.360 | | E(IMPR)=96.735 E(VDW )=21.041 E(CDIH)=23.366 E(NOE )=22.308 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1715.377 E(kin)=840.585 temperature=1048.331 | | Etotal =874.792 grad(E)=98.297 E(BOND)=327.875 E(ANGL)=374.167 | | E(IMPR)=114.871 E(VDW )=21.768 E(CDIH)=17.872 E(NOE )=18.239 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1704.103 E(kin)=801.932 temperature=1000.125 | | Etotal =902.171 grad(E)=99.535 E(BOND)=302.676 E(ANGL)=447.483 | | E(IMPR)=97.230 E(VDW )=21.746 E(CDIH)=16.910 E(NOE )=16.125 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1713.426 E(kin)=839.047 temperature=1046.413 | | Etotal =874.379 grad(E)=98.504 E(BOND)=261.203 E(ANGL)=443.696 | | E(IMPR)=111.806 E(VDW )=23.600 E(CDIH)=20.628 E(NOE )=13.447 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1724.771 E(kin)=782.768 temperature=976.225 | | Etotal =942.002 grad(E)=102.770 E(BOND)=313.646 E(ANGL)=447.133 | | E(IMPR)=122.230 E(VDW )=23.128 E(CDIH)=16.252 E(NOE )=19.613 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1727.355 E(kin)=788.849 temperature=983.809 | | Etotal =938.505 grad(E)=102.437 E(BOND)=321.094 E(ANGL)=407.831 | | E(IMPR)=147.755 E(VDW )=22.653 E(CDIH)=16.347 E(NOE )=22.824 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1716.914 E(kin)=758.476 temperature=945.929 | | Etotal =958.438 grad(E)=104.295 E(BOND)=303.792 E(ANGL)=459.207 | | E(IMPR)=138.897 E(VDW )=21.233 E(CDIH)=13.303 E(NOE )=22.007 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1736.394 E(kin)=782.698 temperature=976.138 | | Etotal =953.696 grad(E)=102.567 E(BOND)=326.005 E(ANGL)=427.497 | | E(IMPR)=129.967 E(VDW )=21.031 E(CDIH)=20.074 E(NOE )=29.122 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1736.040 E(kin)=793.710 temperature=989.871 | | Etotal =942.330 grad(E)=98.068 E(BOND)=338.876 E(ANGL)=418.564 | | E(IMPR)=111.849 E(VDW )=20.891 E(CDIH)=24.887 E(NOE )=27.263 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1726.526 E(kin)=801.753 temperature=999.902 | | Etotal =924.773 grad(E)=105.489 E(BOND)=297.356 E(ANGL)=454.118 | | E(IMPR)=114.814 E(VDW )=21.602 E(CDIH)=16.139 E(NOE )=20.745 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1718.084 E(kin)=791.961 temperature=987.690 | | Etotal =926.122 grad(E)=103.093 E(BOND)=342.585 E(ANGL)=403.837 | | E(IMPR)=124.969 E(VDW )=21.273 E(CDIH)=17.228 E(NOE )=16.230 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1716.666 E(kin)=832.262 temperature=1037.952 | | Etotal =884.404 grad(E)=97.546 E(BOND)=334.779 E(ANGL)=390.614 | | E(IMPR)=97.985 E(VDW )=22.385 E(CDIH)=22.864 E(NOE )=15.778 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1755.673 E(kin)=795.667 temperature=992.312 | | Etotal =960.006 grad(E)=105.215 E(BOND)=309.271 E(ANGL)=435.453 | | E(IMPR)=144.542 E(VDW )=21.911 E(CDIH)=25.632 E(NOE )=23.198 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1736.706 E(kin)=854.642 temperature=1065.862 | | Etotal =882.063 grad(E)=102.280 E(BOND)=301.649 E(ANGL)=383.631 | | E(IMPR)=129.189 E(VDW )=20.586 E(CDIH)=28.221 E(NOE )=18.787 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1725.888 E(kin)=874.435 temperature=1090.548 | | Etotal =851.453 grad(E)=97.472 E(BOND)=298.961 E(ANGL)=357.771 | | E(IMPR)=124.402 E(VDW )=17.712 E(CDIH)=24.883 E(NOE )=27.725 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1748.915 E(kin)=804.866 temperature=1003.784 | | Etotal =944.049 grad(E)=96.519 E(BOND)=339.017 E(ANGL)=407.671 | | E(IMPR)=126.946 E(VDW )=18.415 E(CDIH)=23.853 E(NOE )=28.146 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1738.760 E(kin)=792.855 temperature=988.805 | | Etotal =945.906 grad(E)=102.876 E(BOND)=338.701 E(ANGL)=432.997 | | E(IMPR)=110.366 E(VDW )=17.092 E(CDIH)=23.092 E(NOE )=23.658 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1740.599 E(kin)=782.065 temperature=975.348 | | Etotal =958.534 grad(E)=102.876 E(BOND)=329.419 E(ANGL)=414.178 | | E(IMPR)=151.472 E(VDW )=19.149 E(CDIH)=23.656 E(NOE )=20.660 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1737.645 E(kin)=811.731 temperature=1012.345 | | Etotal =925.915 grad(E)=100.207 E(BOND)=285.068 E(ANGL)=421.164 | | E(IMPR)=156.471 E(VDW )=19.362 E(CDIH)=25.503 E(NOE )=18.346 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1710.283 E(kin)=787.148 temperature=981.687 | | Etotal =923.135 grad(E)=97.327 E(BOND)=308.683 E(ANGL)=451.287 | | E(IMPR)=110.648 E(VDW )=21.060 E(CDIH)=19.239 E(NOE )=12.218 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1682.812 E(kin)=850.994 temperature=1061.313 | | Etotal =831.818 grad(E)=92.737 E(BOND)=274.377 E(ANGL)=402.603 | | E(IMPR)=97.299 E(VDW )=21.316 E(CDIH)=16.154 E(NOE )=20.070 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1719.452 E(kin)=794.576 temperature=990.951 | | Etotal =924.876 grad(E)=98.939 E(BOND)=331.666 E(ANGL)=405.597 | | E(IMPR)=125.910 E(VDW )=22.852 E(CDIH)=18.828 E(NOE )=20.023 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1737.412 E(kin)=767.008 temperature=956.570 | | Etotal =970.404 grad(E)=100.924 E(BOND)=357.887 E(ANGL)=445.692 | | E(IMPR)=105.874 E(VDW )=22.693 E(CDIH)=14.698 E(NOE )=23.561 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1723.648 E(kin)=820.187 temperature=1022.892 | | Etotal =903.460 grad(E)=98.853 E(BOND)=322.698 E(ANGL)=405.188 | | E(IMPR)=121.685 E(VDW )=23.286 E(CDIH)=10.725 E(NOE )=19.878 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1736.593 E(kin)=823.109 temperature=1026.537 | | Etotal =913.484 grad(E)=102.141 E(BOND)=284.801 E(ANGL)=412.754 | | E(IMPR)=154.631 E(VDW )=21.123 E(CDIH)=12.583 E(NOE )=27.590 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1726.147 E(kin)=810.940 temperature=1011.360 | | Etotal =915.207 grad(E)=95.261 E(BOND)=300.680 E(ANGL)=433.575 | | E(IMPR)=123.489 E(VDW )=20.403 E(CDIH)=13.193 E(NOE )=23.867 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1712.874 E(kin)=815.191 temperature=1016.662 | | Etotal =897.682 grad(E)=95.912 E(BOND)=298.773 E(ANGL)=441.476 | | E(IMPR)=111.018 E(VDW )=19.094 E(CDIH)=13.378 E(NOE )=13.944 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1723.601 E(kin)=799.329 temperature=996.879 | | Etotal =924.272 grad(E)=98.682 E(BOND)=366.072 E(ANGL)=412.632 | | E(IMPR)=88.862 E(VDW )=20.376 E(CDIH)=17.840 E(NOE )=18.489 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1723.326 E(kin)=835.588 temperature=1042.099 | | Etotal =887.738 grad(E)=93.306 E(BOND)=293.710 E(ANGL)=428.839 | | E(IMPR)=107.113 E(VDW )=21.045 E(CDIH)=17.481 E(NOE )=19.550 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1731.462 E(kin)=790.307 temperature=985.627 | | Etotal =941.155 grad(E)=98.715 E(BOND)=303.893 E(ANGL)=450.683 | | E(IMPR)=114.534 E(VDW )=21.158 E(CDIH)=25.284 E(NOE )=25.603 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1731.757 E(kin)=818.784 temperature=1021.142 | | Etotal =912.973 grad(E)=97.220 E(BOND)=351.880 E(ANGL)=403.841 | | E(IMPR)=89.461 E(VDW )=19.741 E(CDIH)=28.246 E(NOE )=19.804 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1734.210 E(kin)=765.398 temperature=954.563 | | Etotal =968.812 grad(E)=99.417 E(BOND)=318.661 E(ANGL)=438.251 | | E(IMPR)=146.249 E(VDW )=18.679 E(CDIH)=23.811 E(NOE )=23.160 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1724.656 E(kin)=789.185 temperature=984.228 | | Etotal =935.471 grad(E)=98.147 E(BOND)=296.871 E(ANGL)=469.858 | | E(IMPR)=105.027 E(VDW )=19.133 E(CDIH)=21.460 E(NOE )=23.123 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1710.941 E(kin)=787.208 temperature=981.762 | | Etotal =923.733 grad(E)=97.042 E(BOND)=336.843 E(ANGL)=400.067 | | E(IMPR)=132.460 E(VDW )=19.170 E(CDIH)=15.291 E(NOE )=19.903 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1698.842 E(kin)=774.266 temperature=965.621 | | Etotal =924.576 grad(E)=97.397 E(BOND)=324.385 E(ANGL)=388.139 | | E(IMPR)=152.416 E(VDW )=18.981 E(CDIH)=11.553 E(NOE )=29.101 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1697.886 E(kin)=805.244 temperature=1004.256 | | Etotal =892.642 grad(E)=94.739 E(BOND)=283.420 E(ANGL)=414.596 | | E(IMPR)=127.710 E(VDW )=19.469 E(CDIH)=20.983 E(NOE )=26.465 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1719.788 E(kin)=756.826 temperature=943.872 | | Etotal =962.961 grad(E)=100.708 E(BOND)=292.475 E(ANGL)=464.074 | | E(IMPR)=136.953 E(VDW )=19.922 E(CDIH)=23.564 E(NOE )=25.973 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1676.591 E(kin)=784.370 temperature=978.223 | | Etotal =892.221 grad(E)=95.545 E(BOND)=300.752 E(ANGL)=443.685 | | E(IMPR)=96.895 E(VDW )=19.395 E(CDIH)=15.709 E(NOE )=15.784 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1705.586 E(kin)=798.058 temperature=995.293 | | Etotal =907.528 grad(E)=95.326 E(BOND)=306.391 E(ANGL)=437.053 | | E(IMPR)=109.038 E(VDW )=18.386 E(CDIH)=17.727 E(NOE )=18.934 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1720.309 E(kin)=801.899 temperature=1000.084 | | Etotal =918.410 grad(E)=104.148 E(BOND)=344.449 E(ANGL)=402.043 | | E(IMPR)=114.296 E(VDW )=18.235 E(CDIH)=21.043 E(NOE )=18.343 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1714.046 E(kin)=756.950 temperature=944.027 | | Etotal =957.095 grad(E)=102.366 E(BOND)=324.350 E(ANGL)=459.801 | | E(IMPR)=115.880 E(VDW )=16.884 E(CDIH)=18.165 E(NOE )=22.016 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1715.188 E(kin)=790.803 temperature=986.246 | | Etotal =924.385 grad(E)=99.800 E(BOND)=342.188 E(ANGL)=393.212 | | E(IMPR)=125.524 E(VDW )=17.301 E(CDIH)=17.440 E(NOE )=28.720 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1707.708 E(kin)=795.984 temperature=992.707 | | Etotal =911.724 grad(E)=101.151 E(BOND)=269.014 E(ANGL)=463.345 | | E(IMPR)=122.180 E(VDW )=16.332 E(CDIH)=20.051 E(NOE )=20.802 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1687.238 E(kin)=801.389 temperature=999.448 | | Etotal =885.849 grad(E)=92.754 E(BOND)=291.742 E(ANGL)=400.282 | | E(IMPR)=132.442 E(VDW )=16.045 E(CDIH)=18.843 E(NOE )=26.495 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1705.464 E(kin)=837.478 temperature=1044.456 | | Etotal =867.987 grad(E)=96.208 E(BOND)=263.035 E(ANGL)=438.466 | | E(IMPR)=104.318 E(VDW )=15.674 E(CDIH)=20.821 E(NOE )=25.672 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1710.506 E(kin)=741.064 temperature=924.214 | | Etotal =969.442 grad(E)=98.654 E(BOND)=348.086 E(ANGL)=451.655 | | E(IMPR)=111.803 E(VDW )=14.788 E(CDIH)=23.256 E(NOE )=19.854 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1695.386 E(kin)=800.290 temperature=998.078 | | Etotal =895.096 grad(E)=98.494 E(BOND)=301.428 E(ANGL)=407.249 | | E(IMPR)=129.093 E(VDW )=15.238 E(CDIH)=19.146 E(NOE )=22.942 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1707.449 E(kin)=802.287 temperature=1000.568 | | Etotal =905.161 grad(E)=94.807 E(BOND)=310.175 E(ANGL)=407.357 | | E(IMPR)=124.611 E(VDW )=15.735 E(CDIH)=23.613 E(NOE )=23.669 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1706.274 E(kin)=840.023 temperature=1047.630 | | Etotal =866.251 grad(E)=93.508 E(BOND)=282.101 E(ANGL)=403.517 | | E(IMPR)=118.856 E(VDW )=16.402 E(CDIH)=25.200 E(NOE )=20.175 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1696.527 E(kin)=808.547 temperature=1008.375 | | Etotal =887.980 grad(E)=96.016 E(BOND)=277.541 E(ANGL)=430.463 | | E(IMPR)=120.244 E(VDW )=17.496 E(CDIH)=23.980 E(NOE )=18.256 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1684.997 E(kin)=785.542 temperature=979.684 | | Etotal =899.455 grad(E)=96.958 E(BOND)=287.230 E(ANGL)=442.949 | | E(IMPR)=112.356 E(VDW )=16.423 E(CDIH)=23.012 E(NOE )=17.485 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1690.952 E(kin)=770.969 temperature=961.510 | | Etotal =919.983 grad(E)=98.770 E(BOND)=305.072 E(ANGL)=414.320 | | E(IMPR)=132.408 E(VDW )=16.115 E(CDIH)=20.260 E(NOE )=31.807 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1712.766 E(kin)=788.758 temperature=983.695 | | Etotal =924.009 grad(E)=98.524 E(BOND)=264.303 E(ANGL)=470.734 | | E(IMPR)=133.039 E(VDW )=15.247 E(CDIH)=14.873 E(NOE )=25.813 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1703.414 E(kin)=798.787 temperature=996.203 | | Etotal =904.627 grad(E)=96.578 E(BOND)=292.200 E(ANGL)=415.017 | | E(IMPR)=137.217 E(VDW )=14.529 E(CDIH)=13.890 E(NOE )=31.773 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1678.363 E(kin)=801.543 temperature=999.641 | | Etotal =876.820 grad(E)=96.136 E(BOND)=305.943 E(ANGL)=383.369 | | E(IMPR)=140.807 E(VDW )=15.561 E(CDIH)=13.021 E(NOE )=18.118 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1713.674 E(kin)=784.108 temperature=977.897 | | Etotal =929.566 grad(E)=98.777 E(BOND)=331.536 E(ANGL)=399.127 | | E(IMPR)=133.007 E(VDW )=16.213 E(CDIH)=13.264 E(NOE )=36.419 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1705.058 E(kin)=825.051 temperature=1028.958 | | Etotal =880.006 grad(E)=98.742 E(BOND)=281.208 E(ANGL)=439.037 | | E(IMPR)=107.860 E(VDW )=16.446 E(CDIH)=17.175 E(NOE )=18.280 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1729.176 E(kin)=786.054 temperature=980.324 | | Etotal =943.122 grad(E)=104.576 E(BOND)=366.392 E(ANGL)=402.295 | | E(IMPR)=120.512 E(VDW )=14.638 E(CDIH)=20.148 E(NOE )=19.137 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1699.794 E(kin)=791.965 temperature=987.695 | | Etotal =907.829 grad(E)=97.869 E(BOND)=323.062 E(ANGL)=410.310 | | E(IMPR)=118.412 E(VDW )=15.152 E(CDIH)=18.864 E(NOE )=22.029 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1717.890 E(kin)=819.850 temperature=1022.471 | | Etotal =898.040 grad(E)=99.328 E(BOND)=305.793 E(ANGL)=417.051 | | E(IMPR)=111.243 E(VDW )=15.771 E(CDIH)=20.925 E(NOE )=27.257 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1699.497 E(kin)=825.384 temperature=1029.373 | | Etotal =874.113 grad(E)=94.724 E(BOND)=301.084 E(ANGL)=398.717 | | E(IMPR)=116.055 E(VDW )=15.714 E(CDIH)=17.205 E(NOE )=25.338 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1699.960 E(kin)=880.485 temperature=1098.092 | | Etotal =819.476 grad(E)=95.066 E(BOND)=269.451 E(ANGL)=405.533 | | E(IMPR)=91.441 E(VDW )=16.136 E(CDIH)=21.451 E(NOE )=15.464 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1710.935 E(kin)=805.064 temperature=1004.031 | | Etotal =905.871 grad(E)=102.465 E(BOND)=295.149 E(ANGL)=433.881 | | E(IMPR)=121.092 E(VDW )=18.042 E(CDIH)=21.637 E(NOE )=16.071 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1707.143 E(kin)=801.690 temperature=999.823 | | Etotal =905.453 grad(E)=98.222 E(BOND)=299.036 E(ANGL)=432.835 | | E(IMPR)=107.612 E(VDW )=17.355 E(CDIH)=26.807 E(NOE )=21.809 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1725.110 E(kin)=805.899 temperature=1005.072 | | Etotal =919.211 grad(E)=99.873 E(BOND)=302.710 E(ANGL)=448.913 | | E(IMPR)=104.031 E(VDW )=16.479 E(CDIH)=27.270 E(NOE )=19.807 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1718.906 E(kin)=817.843 temperature=1019.968 | | Etotal =901.064 grad(E)=101.384 E(BOND)=283.081 E(ANGL)=461.519 | | E(IMPR)=107.480 E(VDW )=16.326 E(CDIH)=18.195 E(NOE )=14.462 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1713.257 E(kin)=810.924 temperature=1011.340 | | Etotal =902.333 grad(E)=96.674 E(BOND)=285.798 E(ANGL)=418.052 | | E(IMPR)=142.103 E(VDW )=15.763 E(CDIH)=22.360 E(NOE )=18.257 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1707.034 E(kin)=821.354 temperature=1024.347 | | Etotal =885.681 grad(E)=99.021 E(BOND)=297.517 E(ANGL)=429.722 | | E(IMPR)=94.750 E(VDW )=14.557 E(CDIH)=22.760 E(NOE )=26.375 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1675.950 E(kin)=813.177 temperature=1014.149 | | Etotal =862.773 grad(E)=95.925 E(BOND)=327.090 E(ANGL)=365.023 | | E(IMPR)=117.826 E(VDW )=15.113 E(CDIH)=21.452 E(NOE )=16.268 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1708.136 E(kin)=819.751 temperature=1022.348 | | Etotal =888.384 grad(E)=98.390 E(BOND)=302.417 E(ANGL)=394.904 | | E(IMPR)=129.565 E(VDW )=14.569 E(CDIH)=23.190 E(NOE )=23.740 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1700.725 E(kin)=823.519 temperature=1027.047 | | Etotal =877.206 grad(E)=95.985 E(BOND)=317.158 E(ANGL)=382.767 | | E(IMPR)=111.049 E(VDW )=14.453 E(CDIH)=33.027 E(NOE )=18.753 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1717.560 E(kin)=851.029 temperature=1061.357 | | Etotal =866.531 grad(E)=98.866 E(BOND)=294.780 E(ANGL)=393.642 | | E(IMPR)=121.693 E(VDW )=15.329 E(CDIH)=22.723 E(NOE )=18.365 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1715.811 E(kin)=869.080 temperature=1083.869 | | Etotal =846.730 grad(E)=99.471 E(BOND)=258.350 E(ANGL)=385.187 | | E(IMPR)=131.336 E(VDW )=14.340 E(CDIH)=22.677 E(NOE )=34.840 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1707.885 E(kin)=782.017 temperature=975.288 | | Etotal =925.868 grad(E)=102.442 E(BOND)=317.315 E(ANGL)=410.363 | | E(IMPR)=137.334 E(VDW )=15.386 E(CDIH)=23.999 E(NOE )=21.470 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1737.540 E(kin)=790.557 temperature=985.939 | | Etotal =946.983 grad(E)=105.414 E(BOND)=350.584 E(ANGL)=430.524 | | E(IMPR)=110.015 E(VDW )=15.455 E(CDIH)=22.518 E(NOE )=17.887 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1701.167 E(kin)=778.267 temperature=970.612 | | Etotal =922.900 grad(E)=101.435 E(BOND)=305.346 E(ANGL)=428.193 | | E(IMPR)=136.365 E(VDW )=16.775 E(CDIH)=15.785 E(NOE )=20.436 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1721.159 E(kin)=800.138 temperature=997.888 | | Etotal =921.021 grad(E)=100.509 E(BOND)=302.070 E(ANGL)=449.186 | | E(IMPR)=116.624 E(VDW )=17.303 E(CDIH)=17.164 E(NOE )=18.673 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1729.838 E(kin)=822.581 temperature=1025.877 | | Etotal =907.257 grad(E)=101.716 E(BOND)=297.007 E(ANGL)=426.047 | | E(IMPR)=123.694 E(VDW )=18.160 E(CDIH)=23.672 E(NOE )=18.679 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1710.440 E(kin)=814.235 temperature=1015.469 | | Etotal =896.205 grad(E)=102.550 E(BOND)=275.787 E(ANGL)=432.415 | | E(IMPR)=126.652 E(VDW )=17.837 E(CDIH)=22.999 E(NOE )=20.515 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1706.708 E(kin)=806.267 temperature=1005.531 | | Etotal =900.441 grad(E)=99.950 E(BOND)=326.155 E(ANGL)=405.441 | | E(IMPR)=109.303 E(VDW )=20.771 E(CDIH)=21.830 E(NOE )=16.941 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1722.057 E(kin)=791.291 temperature=986.854 | | Etotal =930.766 grad(E)=100.537 E(BOND)=329.471 E(ANGL)=402.642 | | E(IMPR)=129.860 E(VDW )=21.663 E(CDIH)=21.242 E(NOE )=25.888 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1727.249 E(kin)=806.519 temperature=1005.846 | | Etotal =920.730 grad(E)=105.131 E(BOND)=290.760 E(ANGL)=436.392 | | E(IMPR)=123.786 E(VDW )=22.687 E(CDIH)=24.839 E(NOE )=22.266 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1700.923 E(kin)=789.004 temperature=984.002 | | Etotal =911.919 grad(E)=97.027 E(BOND)=287.679 E(ANGL)=449.405 | | E(IMPR)=104.407 E(VDW )=22.268 E(CDIH)=24.650 E(NOE )=23.510 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1714.701 E(kin)=849.779 temperature=1059.798 | | Etotal =864.922 grad(E)=99.825 E(BOND)=288.877 E(ANGL)=397.228 | | E(IMPR)=114.313 E(VDW )=21.443 E(CDIH)=24.613 E(NOE )=18.447 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1713.168 E(kin)=871.367 temperature=1086.721 | | Etotal =841.801 grad(E)=98.177 E(BOND)=285.736 E(ANGL)=384.725 | | E(IMPR)=101.168 E(VDW )=19.784 E(CDIH)=25.121 E(NOE )=25.266 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1732.937 E(kin)=808.727 temperature=1008.600 | | Etotal =924.210 grad(E)=102.093 E(BOND)=310.617 E(ANGL)=414.087 | | E(IMPR)=129.166 E(VDW )=19.552 E(CDIH)=24.024 E(NOE )=26.764 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1719.428 E(kin)=767.108 temperature=956.694 | | Etotal =952.320 grad(E)=105.012 E(BOND)=334.933 E(ANGL)=443.585 | | E(IMPR)=110.222 E(VDW )=21.443 E(CDIH)=22.706 E(NOE )=19.431 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1711.219 E(kin)=749.244 temperature=934.415 | | Etotal =961.975 grad(E)=105.726 E(BOND)=302.273 E(ANGL)=465.040 | | E(IMPR)=133.388 E(VDW )=21.570 E(CDIH)=23.010 E(NOE )=16.694 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1720.329 E(kin)=783.282 temperature=976.867 | | Etotal =937.046 grad(E)=100.281 E(BOND)=272.716 E(ANGL)=480.902 | | E(IMPR)=118.722 E(VDW )=22.778 E(CDIH)=23.157 E(NOE )=18.772 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1729.016 E(kin)=840.871 temperature=1048.688 | | Etotal =888.145 grad(E)=100.954 E(BOND)=327.454 E(ANGL)=389.257 | | E(IMPR)=117.279 E(VDW )=20.654 E(CDIH)=20.651 E(NOE )=12.850 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1702.985 E(kin)=830.057 temperature=1035.201 | | Etotal =872.928 grad(E)=101.953 E(BOND)=257.929 E(ANGL)=445.716 | | E(IMPR)=107.735 E(VDW )=21.504 E(CDIH)=20.354 E(NOE )=19.690 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1714.409 E(kin)=797.273 temperature=994.314 | | Etotal =917.137 grad(E)=103.369 E(BOND)=339.129 E(ANGL)=397.998 | | E(IMPR)=120.426 E(VDW )=20.891 E(CDIH)=18.342 E(NOE )=20.350 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1695.264 E(kin)=830.708 temperature=1036.013 | | Etotal =864.557 grad(E)=97.225 E(BOND)=290.968 E(ANGL)=417.413 | | E(IMPR)=93.817 E(VDW )=21.202 E(CDIH)=22.102 E(NOE )=19.054 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1710.484 E(kin)=824.835 temperature=1028.688 | | Etotal =885.649 grad(E)=101.755 E(BOND)=305.029 E(ANGL)=394.855 | | E(IMPR)=114.206 E(VDW )=21.593 E(CDIH)=25.505 E(NOE )=24.461 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1712.010 E(kin)=777.197 temperature=969.277 | | Etotal =934.813 grad(E)=108.076 E(BOND)=307.008 E(ANGL)=470.046 | | E(IMPR)=107.649 E(VDW )=19.377 E(CDIH)=16.757 E(NOE )=13.976 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1696.903 E(kin)=822.334 temperature=1025.570 | | Etotal =874.569 grad(E)=98.800 E(BOND)=275.550 E(ANGL)=442.067 | | E(IMPR)=97.349 E(VDW )=18.676 E(CDIH)=17.128 E(NOE )=23.799 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2349.388 E(kin)=800.080 temperature=997.816 | | Etotal =1549.308 grad(E)=111.657 E(BOND)=308.499 E(ANGL)=434.874 | | E(IMPR)=101.686 E(VDW )=12.065 E(CDIH)=675.706 E(NOE )=16.477 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1537.192 E(kin)=799.465 temperature=997.049 | | Etotal =737.727 grad(E)=81.101 E(BOND)=177.735 E(ANGL)=311.642 | | E(IMPR)=85.628 E(VDW )=7.302 E(CDIH)=26.295 E(NOE )=129.124 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04953 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1539.444 E(kin)=799.465 temperature=997.049 | | Etotal =739.979 grad(E)=81.103 E(BOND)=177.735 E(ANGL)=311.642 | | E(IMPR)=85.628 E(VDW )=9.554 E(CDIH)=26.295 E(NOE )=129.124 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1553.683 E(kin)=749.121 temperature=934.262 | | Etotal =804.562 grad(E)=81.932 E(BOND)=222.261 E(ANGL)=343.726 | | E(IMPR)=85.663 E(VDW )=22.716 E(CDIH)=61.744 E(NOE )=68.453 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03807 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1561.623 E(kin)=749.121 temperature=934.262 | | Etotal =812.502 grad(E)=81.937 E(BOND)=222.261 E(ANGL)=343.726 | | E(IMPR)=85.663 E(VDW )=30.656 E(CDIH)=61.744 E(NOE )=68.453 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1501.509 E(kin)=703.561 temperature=877.442 | | Etotal =797.948 grad(E)=90.311 E(BOND)=226.617 E(ANGL)=306.255 | | E(IMPR)=102.550 E(VDW )=17.226 E(CDIH)=19.778 E(NOE )=125.522 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03228 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1507.147 E(kin)=703.561 temperature=877.442 | | Etotal =803.586 grad(E)=90.316 E(BOND)=226.617 E(ANGL)=306.255 | | E(IMPR)=102.550 E(VDW )=22.865 E(CDIH)=19.778 E(NOE )=125.522 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1370.827 E(kin)=604.485 temperature=753.880 | | Etotal =766.342 grad(E)=84.323 E(BOND)=228.657 E(ANGL)=339.673 | | E(IMPR)=80.748 E(VDW )=12.403 E(CDIH)=21.098 E(NOE )=83.762 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.942350 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1374.333 E(kin)=604.485 temperature=753.880 | | Etotal =769.848 grad(E)=84.330 E(BOND)=228.657 E(ANGL)=339.673 | | E(IMPR)=80.748 E(VDW )=15.909 E(CDIH)=21.098 E(NOE )=83.762 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1325.763 E(kin)=575.007 temperature=717.117 | | Etotal =750.756 grad(E)=82.659 E(BOND)=218.842 E(ANGL)=333.365 | | E(IMPR)=82.282 E(VDW )=20.964 E(CDIH)=37.893 E(NOE )=57.410 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956157 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1332.260 E(kin)=575.007 temperature=717.117 | | Etotal =757.252 grad(E)=82.662 E(BOND)=218.842 E(ANGL)=333.365 | | E(IMPR)=82.282 E(VDW )=27.460 E(CDIH)=37.893 E(NOE )=57.410 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1253.723 E(kin)=556.470 temperature=693.999 | | Etotal =697.253 grad(E)=81.832 E(BOND)=178.047 E(ANGL)=303.716 | | E(IMPR)=84.935 E(VDW )=24.809 E(CDIH)=15.851 E(NOE )=89.895 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991427 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1261.067 E(kin)=556.470 temperature=693.999 | | Etotal =704.596 grad(E)=81.844 E(BOND)=178.047 E(ANGL)=303.716 | | E(IMPR)=84.935 E(VDW )=32.153 E(CDIH)=15.851 E(NOE )=89.895 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1150.419 E(kin)=531.881 temperature=663.333 | | Etotal =618.537 grad(E)=79.250 E(BOND)=191.263 E(ANGL)=259.125 | | E(IMPR)=81.528 E(VDW )=27.312 E(CDIH)=30.794 E(NOE )=28.515 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02051 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1158.492 E(kin)=531.881 temperature=663.333 | | Etotal =626.610 grad(E)=79.272 E(BOND)=191.263 E(ANGL)=259.125 | | E(IMPR)=81.528 E(VDW )=35.385 E(CDIH)=30.794 E(NOE )=28.515 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1095.466 E(kin)=463.766 temperature=578.383 | | Etotal =631.701 grad(E)=79.214 E(BOND)=188.500 E(ANGL)=258.591 | | E(IMPR)=70.537 E(VDW )=33.185 E(CDIH)=25.498 E(NOE )=55.389 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963972 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1105.297 E(kin)=463.766 temperature=578.383 | | Etotal =641.531 grad(E)=79.209 E(BOND)=188.500 E(ANGL)=258.591 | | E(IMPR)=70.537 E(VDW )=43.016 E(CDIH)=25.498 E(NOE )=55.389 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1015.785 E(kin)=444.010 temperature=553.745 | | Etotal =571.775 grad(E)=76.309 E(BOND)=162.221 E(ANGL)=238.987 | | E(IMPR)=55.458 E(VDW )=35.582 E(CDIH)=20.782 E(NOE )=58.745 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00681 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1025.777 E(kin)=444.010 temperature=553.745 | | Etotal =581.767 grad(E)=76.308 E(BOND)=162.221 E(ANGL)=238.987 | | E(IMPR)=55.458 E(VDW )=45.573 E(CDIH)=20.782 E(NOE )=58.745 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=938.016 E(kin)=411.109 temperature=512.712 | | Etotal =526.907 grad(E)=71.661 E(BOND)=131.272 E(ANGL)=226.381 | | E(IMPR)=50.047 E(VDW )=33.207 E(CDIH)=16.699 E(NOE )=69.301 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02542 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=946.240 E(kin)=411.109 temperature=512.712 | | Etotal =535.131 grad(E)=71.650 E(BOND)=131.272 E(ANGL)=226.381 | | E(IMPR)=50.047 E(VDW )=41.431 E(CDIH)=16.699 E(NOE )=69.301 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=851.467 E(kin)=368.460 temperature=459.523 | | Etotal =483.007 grad(E)=67.988 E(BOND)=117.585 E(ANGL)=205.653 | | E(IMPR)=49.201 E(VDW )=28.281 E(CDIH)=28.755 E(NOE )=53.531 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02116 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=857.216 E(kin)=368.460 temperature=459.523 | | Etotal =488.756 grad(E)=68.022 E(BOND)=117.585 E(ANGL)=205.653 | | E(IMPR)=49.201 E(VDW )=34.030 E(CDIH)=28.755 E(NOE )=53.531 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=769.273 E(kin)=322.463 temperature=402.158 | | Etotal =446.809 grad(E)=64.089 E(BOND)=112.474 E(ANGL)=184.738 | | E(IMPR)=46.977 E(VDW )=24.238 E(CDIH)=20.795 E(NOE )=57.587 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00540 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=773.377 E(kin)=322.463 temperature=402.158 | | Etotal =450.914 grad(E)=64.101 E(BOND)=112.474 E(ANGL)=184.738 | | E(IMPR)=46.977 E(VDW )=28.342 E(CDIH)=20.795 E(NOE )=57.587 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=694.038 E(kin)=292.847 temperature=365.223 | | Etotal =401.191 grad(E)=59.646 E(BOND)=106.631 E(ANGL)=147.079 | | E(IMPR)=36.244 E(VDW )=21.409 E(CDIH)=31.614 E(NOE )=58.213 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04349 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=696.181 E(kin)=292.847 temperature=365.223 | | Etotal =403.333 grad(E)=59.649 E(BOND)=106.631 E(ANGL)=147.079 | | E(IMPR)=36.244 E(VDW )=23.552 E(CDIH)=31.614 E(NOE )=58.213 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=607.771 E(kin)=241.388 temperature=301.046 | | Etotal =366.383 grad(E)=55.970 E(BOND)=88.091 E(ANGL)=136.059 | | E(IMPR)=42.896 E(VDW )=27.732 E(CDIH)=10.507 E(NOE )=61.098 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00349 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=611.403 E(kin)=241.388 temperature=301.046 | | Etotal =370.014 grad(E)=56.014 E(BOND)=88.091 E(ANGL)=136.059 | | E(IMPR)=42.896 E(VDW )=31.364 E(CDIH)=10.507 E(NOE )=61.098 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=512.120 E(kin)=198.794 temperature=247.925 | | Etotal =313.326 grad(E)=52.359 E(BOND)=71.344 E(ANGL)=128.949 | | E(IMPR)=26.024 E(VDW )=13.353 E(CDIH)=15.453 E(NOE )=58.202 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991700 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=512.289 E(kin)=198.794 temperature=247.925 | | Etotal =313.495 grad(E)=52.345 E(BOND)=71.344 E(ANGL)=128.949 | | E(IMPR)=26.024 E(VDW )=13.522 E(CDIH)=15.453 E(NOE )=58.202 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=431.500 E(kin)=158.861 temperature=198.122 | | Etotal =272.640 grad(E)=49.224 E(BOND)=62.841 E(ANGL)=95.932 | | E(IMPR)=26.342 E(VDW )=13.231 E(CDIH)=19.786 E(NOE )=54.508 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990611 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=431.592 E(kin)=158.861 temperature=198.122 | | Etotal =272.732 grad(E)=49.245 E(BOND)=62.841 E(ANGL)=95.932 | | E(IMPR)=26.342 E(VDW )=13.323 E(CDIH)=19.786 E(NOE )=54.508 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=349.242 E(kin)=115.368 temperature=143.881 | | Etotal =233.874 grad(E)=43.168 E(BOND)=47.178 E(ANGL)=90.282 | | E(IMPR)=20.834 E(VDW )=8.458 E(CDIH)=16.025 E(NOE )=51.097 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959206 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=348.326 E(kin)=115.368 temperature=143.881 | | Etotal =232.958 grad(E)=43.176 E(BOND)=47.178 E(ANGL)=90.282 | | E(IMPR)=20.834 E(VDW )=7.542 E(CDIH)=16.025 E(NOE )=51.097 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.116 E(kin)=76.862 temperature=95.858 | | Etotal =186.255 grad(E)=35.470 E(BOND)=36.511 E(ANGL)=53.447 | | E(IMPR)=18.011 E(VDW )=3.109 E(CDIH)=12.357 E(NOE )=62.819 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958580 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =126.739 grad(E)=2.768 E(BOND)=4.605 E(ANGL)=19.009 | | E(IMPR)=3.280 E(VDW )=24.191 E(CDIH)=12.519 E(NOE )=63.135 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =122.015 grad(E)=1.967 E(BOND)=4.941 E(ANGL)=19.275 | | E(IMPR)=2.946 E(VDW )=20.833 E(CDIH)=10.749 E(NOE )=63.270 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =120.141 grad(E)=1.063 E(BOND)=4.622 E(ANGL)=19.559 | | E(IMPR)=2.843 E(VDW )=19.722 E(CDIH)=10.479 E(NOE )=62.916 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =118.901 grad(E)=0.995 E(BOND)=4.481 E(ANGL)=19.856 | | E(IMPR)=2.992 E(VDW )=18.535 E(CDIH)=10.955 E(NOE )=62.083 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.074 grad(E)=1.082 E(BOND)=4.531 E(ANGL)=19.806 | | E(IMPR)=2.863 E(VDW )=17.761 E(CDIH)=10.949 E(NOE )=62.164 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =117.182 grad(E)=0.928 E(BOND)=4.703 E(ANGL)=19.479 | | E(IMPR)=2.949 E(VDW )=17.227 E(CDIH)=10.961 E(NOE )=61.863 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =116.335 grad(E)=0.959 E(BOND)=4.418 E(ANGL)=19.131 | | E(IMPR)=2.987 E(VDW )=16.560 E(CDIH)=11.336 E(NOE )=61.904 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =115.712 grad(E)=0.821 E(BOND)=4.167 E(ANGL)=18.948 | | E(IMPR)=2.953 E(VDW )=16.135 E(CDIH)=11.139 E(NOE )=62.371 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =115.215 grad(E)=0.846 E(BOND)=4.027 E(ANGL)=18.830 | | E(IMPR)=2.895 E(VDW )=16.230 E(CDIH)=11.258 E(NOE )=61.975 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =114.814 grad(E)=0.561 E(BOND)=4.141 E(ANGL)=18.992 | | E(IMPR)=2.877 E(VDW )=15.936 E(CDIH)=11.391 E(NOE )=61.476 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =114.552 grad(E)=0.538 E(BOND)=4.037 E(ANGL)=18.870 | | E(IMPR)=2.834 E(VDW )=16.066 E(CDIH)=11.399 E(NOE )=61.347 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.388 grad(E)=0.538 E(BOND)=4.102 E(ANGL)=18.794 | | E(IMPR)=2.828 E(VDW )=16.089 E(CDIH)=11.353 E(NOE )=61.223 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.097 grad(E)=0.713 E(BOND)=4.100 E(ANGL)=18.660 | | E(IMPR)=2.917 E(VDW )=15.991 E(CDIH)=11.558 E(NOE )=60.870 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =113.658 grad(E)=0.525 E(BOND)=4.087 E(ANGL)=18.660 | | E(IMPR)=2.837 E(VDW )=15.836 E(CDIH)=11.437 E(NOE )=60.801 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.223 grad(E)=0.708 E(BOND)=4.076 E(ANGL)=18.546 | | E(IMPR)=2.796 E(VDW )=15.722 E(CDIH)=11.367 E(NOE )=60.716 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =112.853 grad(E)=0.417 E(BOND)=4.067 E(ANGL)=18.639 | | E(IMPR)=2.818 E(VDW )=15.502 E(CDIH)=11.328 E(NOE )=60.500 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0001 ----------------------- | Etotal =112.618 grad(E)=0.529 E(BOND)=4.147 E(ANGL)=18.761 | | E(IMPR)=2.843 E(VDW )=15.402 E(CDIH)=11.283 E(NOE )=60.183 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.314 grad(E)=0.613 E(BOND)=4.010 E(ANGL)=18.842 | | E(IMPR)=2.828 E(VDW )=15.449 E(CDIH)=11.420 E(NOE )=59.765 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =112.115 grad(E)=0.463 E(BOND)=3.910 E(ANGL)=18.504 | | E(IMPR)=2.852 E(VDW )=15.591 E(CDIH)=11.731 E(NOE )=59.528 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.939 grad(E)=0.365 E(BOND)=3.921 E(ANGL)=18.338 | | E(IMPR)=2.881 E(VDW )=15.681 E(CDIH)=11.735 E(NOE )=59.383 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =111.814 grad(E)=0.433 E(BOND)=4.081 E(ANGL)=18.220 | | E(IMPR)=2.862 E(VDW )=15.623 E(CDIH)=11.654 E(NOE )=59.375 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.615 grad(E)=0.582 E(BOND)=4.071 E(ANGL)=18.194 | | E(IMPR)=2.928 E(VDW )=15.463 E(CDIH)=11.883 E(NOE )=59.075 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =111.398 grad(E)=0.507 E(BOND)=4.036 E(ANGL)=18.389 | | E(IMPR)=2.941 E(VDW )=15.214 E(CDIH)=12.064 E(NOE )=58.754 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =111.220 grad(E)=0.370 E(BOND)=3.985 E(ANGL)=18.395 | | E(IMPR)=2.872 E(VDW )=15.283 E(CDIH)=12.102 E(NOE )=58.582 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =111.104 grad(E)=0.378 E(BOND)=3.998 E(ANGL)=18.464 | | E(IMPR)=2.905 E(VDW )=15.252 E(CDIH)=12.170 E(NOE )=58.315 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.955 grad(E)=0.438 E(BOND)=3.902 E(ANGL)=18.347 | | E(IMPR)=2.924 E(VDW )=15.401 E(CDIH)=12.065 E(NOE )=58.317 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0001 ----------------------- | Etotal =110.855 grad(E)=0.348 E(BOND)=3.917 E(ANGL)=18.309 | | E(IMPR)=2.968 E(VDW )=15.526 E(CDIH)=11.979 E(NOE )=58.155 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.722 grad(E)=0.494 E(BOND)=3.890 E(ANGL)=18.282 | | E(IMPR)=3.001 E(VDW )=15.775 E(CDIH)=12.263 E(NOE )=57.510 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =110.488 grad(E)=0.578 E(BOND)=3.894 E(ANGL)=18.357 | | E(IMPR)=3.085 E(VDW )=15.714 E(CDIH)=12.288 E(NOE )=57.150 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.259 grad(E)=0.390 E(BOND)=3.847 E(ANGL)=18.515 | | E(IMPR)=3.148 E(VDW )=15.670 E(CDIH)=12.306 E(NOE )=56.774 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.112 grad(E)=0.518 E(BOND)=3.875 E(ANGL)=18.653 | | E(IMPR)=3.164 E(VDW )=15.708 E(CDIH)=12.302 E(NOE )=56.412 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.866 grad(E)=0.403 E(BOND)=3.857 E(ANGL)=18.551 | | E(IMPR)=3.206 E(VDW )=15.719 E(CDIH)=12.091 E(NOE )=56.442 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =109.697 grad(E)=0.467 E(BOND)=3.770 E(ANGL)=18.594 | | E(IMPR)=3.220 E(VDW )=15.676 E(CDIH)=11.889 E(NOE )=56.547 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =109.493 grad(E)=0.303 E(BOND)=3.789 E(ANGL)=18.611 | | E(IMPR)=3.222 E(VDW )=15.825 E(CDIH)=11.790 E(NOE )=56.256 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =109.345 grad(E)=0.513 E(BOND)=3.785 E(ANGL)=18.588 | | E(IMPR)=3.210 E(VDW )=15.828 E(CDIH)=11.797 E(NOE )=56.138 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.055 grad(E)=0.617 E(BOND)=3.854 E(ANGL)=18.764 | | E(IMPR)=3.247 E(VDW )=15.558 E(CDIH)=11.814 E(NOE )=55.819 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0001 ----------------------- | Etotal =108.791 grad(E)=0.493 E(BOND)=3.860 E(ANGL)=18.847 | | E(IMPR)=3.283 E(VDW )=15.666 E(CDIH)=11.766 E(NOE )=55.369 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =108.511 grad(E)=0.356 E(BOND)=3.684 E(ANGL)=18.678 | | E(IMPR)=3.340 E(VDW )=15.699 E(CDIH)=11.775 E(NOE )=55.337 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =108.343 grad(E)=0.353 E(BOND)=3.594 E(ANGL)=18.730 | | E(IMPR)=3.473 E(VDW )=15.744 E(CDIH)=11.830 E(NOE )=54.972 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =108.227 grad(E)=0.326 E(BOND)=3.653 E(ANGL)=18.795 | | E(IMPR)=3.515 E(VDW )=15.742 E(CDIH)=11.835 E(NOE )=54.687 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.035 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.035 E(NOE)= 39.227 NOEPRI: RMS diff. = 0.081, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.081, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.806654E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 5 ILE C 6 PRO N 6 PRO CA 6 PRO C Dihedral= -83.068 Energy= 0.009 C= 1.000 Equil= -67.584 Delta= 5.484 Range= 10.000 Exponent= 2 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.352 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.713 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.147 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.615 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 2.845 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.84508 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.366455E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.499 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.498786 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.402 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.401739 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_39.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_39.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 40.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.122316940E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.13347 0.02808 -0.03352 ang. mom. [amu A/ps] : 1675.85586 38656.22143 1255.81819 kin. ener. [Kcal/mol] : 0.63409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1533.767 E(kin)=754.238 temperature=940.644 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1971.357 E(kin)=780.490 temperature=973.384 | | Etotal =1190.867 grad(E)=63.044 E(BOND)=236.658 E(ANGL)=384.640 | | E(IMPR)=119.212 E(VDW )=11.332 E(CDIH)=159.051 E(NOE )=279.974 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1844.162 E(kin)=830.799 temperature=1036.127 | | Etotal =1013.363 grad(E)=58.339 E(BOND)=220.517 E(ANGL)=332.159 | | E(IMPR)=85.722 E(VDW )=15.174 E(CDIH)=103.419 E(NOE )=256.372 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1774.287 E(kin)=813.447 temperature=1014.486 | | Etotal =960.840 grad(E)=57.394 E(BOND)=189.661 E(ANGL)=374.386 | | E(IMPR)=76.334 E(VDW )=18.756 E(CDIH)=84.344 E(NOE )=217.359 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1726.272 E(kin)=821.067 temperature=1023.990 | | Etotal =905.205 grad(E)=54.884 E(BOND)=199.992 E(ANGL)=332.424 | | E(IMPR)=76.598 E(VDW )=20.416 E(CDIH)=73.596 E(NOE )=202.179 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1713.054 E(kin)=820.136 temperature=1022.828 | | Etotal =892.918 grad(E)=56.295 E(BOND)=221.155 E(ANGL)=331.631 | | E(IMPR)=80.642 E(VDW )=16.522 E(CDIH)=81.494 E(NOE )=161.475 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1648.898 E(kin)=831.778 temperature=1037.347 | | Etotal =817.120 grad(E)=53.031 E(BOND)=172.881 E(ANGL)=331.799 | | E(IMPR)=69.401 E(VDW )=19.272 E(CDIH)=95.341 E(NOE )=128.426 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1659.706 E(kin)=793.171 temperature=989.199 | | Etotal =866.535 grad(E)=56.496 E(BOND)=207.473 E(ANGL)=341.089 | | E(IMPR)=66.131 E(VDW )=20.943 E(CDIH)=101.030 E(NOE )=129.869 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1649.032 E(kin)=837.142 temperature=1044.037 | | Etotal =811.890 grad(E)=54.464 E(BOND)=177.248 E(ANGL)=356.274 | | E(IMPR)=84.259 E(VDW )=19.309 E(CDIH)=82.861 E(NOE )=91.940 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1513.484 E(kin)=818.521 temperature=1020.815 | | Etotal =694.963 grad(E)=52.486 E(BOND)=187.318 E(ANGL)=315.891 | | E(IMPR)=68.883 E(VDW )=20.211 E(CDIH)=45.263 E(NOE )=57.397 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1547.675 E(kin)=779.151 temperature=971.714 | | Etotal =768.524 grad(E)=53.068 E(BOND)=160.601 E(ANGL)=400.571 | | E(IMPR)=85.793 E(VDW )=19.273 E(CDIH)=34.878 E(NOE )=67.407 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1577.980 E(kin)=796.577 temperature=993.447 | | Etotal =781.402 grad(E)=51.275 E(BOND)=212.915 E(ANGL)=346.139 | | E(IMPR)=72.094 E(VDW )=18.975 E(CDIH)=35.340 E(NOE )=95.939 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1517.286 E(kin)=798.085 temperature=995.328 | | Etotal =719.201 grad(E)=55.594 E(BOND)=212.993 E(ANGL)=301.364 | | E(IMPR)=67.953 E(VDW )=18.875 E(CDIH)=47.058 E(NOE )=70.957 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1571.932 E(kin)=821.892 temperature=1025.018 | | Etotal =750.040 grad(E)=51.921 E(BOND)=163.736 E(ANGL)=381.998 | | E(IMPR)=88.738 E(VDW )=22.140 E(CDIH)=49.599 E(NOE )=43.829 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1533.609 E(kin)=786.090 temperature=980.368 | | Etotal =747.519 grad(E)=54.494 E(BOND)=176.766 E(ANGL)=364.534 | | E(IMPR)=94.241 E(VDW )=25.918 E(CDIH)=56.089 E(NOE )=29.970 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1524.066 E(kin)=809.240 temperature=1009.240 | | Etotal =714.825 grad(E)=56.188 E(BOND)=195.158 E(ANGL)=301.716 | | E(IMPR)=91.527 E(VDW )=26.538 E(CDIH)=64.628 E(NOE )=35.258 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1516.457 E(kin)=799.442 temperature=997.020 | | Etotal =717.015 grad(E)=54.032 E(BOND)=189.871 E(ANGL)=318.925 | | E(IMPR)=104.224 E(VDW )=26.890 E(CDIH)=62.074 E(NOE )=15.031 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1499.684 E(kin)=812.011 temperature=1012.695 | | Etotal =687.674 grad(E)=53.575 E(BOND)=172.751 E(ANGL)=324.461 | | E(IMPR)=93.466 E(VDW )=29.350 E(CDIH)=49.208 E(NOE )=18.438 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1486.930 E(kin)=816.745 temperature=1018.599 | | Etotal =670.185 grad(E)=50.839 E(BOND)=169.004 E(ANGL)=326.405 | | E(IMPR)=69.181 E(VDW )=30.029 E(CDIH)=55.455 E(NOE )=20.111 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1513.678 E(kin)=776.984 temperature=969.011 | | Etotal =736.694 grad(E)=54.933 E(BOND)=207.194 E(ANGL)=334.827 | | E(IMPR)=70.354 E(VDW )=32.033 E(CDIH)=56.527 E(NOE )=35.760 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1541.197 E(kin)=832.097 temperature=1037.745 | | Etotal =709.100 grad(E)=53.552 E(BOND)=189.819 E(ANGL)=293.222 | | E(IMPR)=91.821 E(VDW )=29.474 E(CDIH)=57.203 E(NOE )=47.561 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1497.358 E(kin)=796.569 temperature=993.436 | | Etotal =700.789 grad(E)=55.300 E(BOND)=193.418 E(ANGL)=311.579 | | E(IMPR)=89.572 E(VDW )=27.826 E(CDIH)=59.717 E(NOE )=18.678 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1510.033 E(kin)=810.176 temperature=1010.407 | | Etotal =699.857 grad(E)=52.921 E(BOND)=187.061 E(ANGL)=325.910 | | E(IMPR)=75.711 E(VDW )=27.573 E(CDIH)=59.995 E(NOE )=23.607 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1557.410 E(kin)=797.618 temperature=994.745 | | Etotal =759.792 grad(E)=57.648 E(BOND)=217.611 E(ANGL)=317.012 | | E(IMPR)=106.835 E(VDW )=30.029 E(CDIH)=53.459 E(NOE )=34.847 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1550.341 E(kin)=806.318 temperature=1005.596 | | Etotal =744.022 grad(E)=55.135 E(BOND)=195.190 E(ANGL)=349.384 | | E(IMPR)=75.999 E(VDW )=29.679 E(CDIH)=67.825 E(NOE )=25.945 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1579.643 E(kin)=801.863 temperature=1000.039 | | Etotal =777.780 grad(E)=54.111 E(BOND)=193.529 E(ANGL)=361.243 | | E(IMPR)=86.683 E(VDW )=27.389 E(CDIH)=64.852 E(NOE )=44.084 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1563.903 E(kin)=839.191 temperature=1046.593 | | Etotal =724.712 grad(E)=56.010 E(BOND)=202.248 E(ANGL)=322.451 | | E(IMPR)=75.531 E(VDW )=27.005 E(CDIH)=60.415 E(NOE )=37.062 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1615.710 E(kin)=836.566 temperature=1043.319 | | Etotal =779.144 grad(E)=56.209 E(BOND)=183.605 E(ANGL)=371.073 | | E(IMPR)=76.386 E(VDW )=26.989 E(CDIH)=74.122 E(NOE )=46.970 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1604.169 E(kin)=780.614 temperature=973.538 | | Etotal =823.555 grad(E)=58.027 E(BOND)=208.677 E(ANGL)=421.096 | | E(IMPR)=78.190 E(VDW )=26.720 E(CDIH)=68.609 E(NOE )=20.263 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1584.398 E(kin)=805.185 temperature=1004.182 | | Etotal =779.213 grad(E)=58.468 E(BOND)=225.360 E(ANGL)=342.991 | | E(IMPR)=104.932 E(VDW )=28.602 E(CDIH)=60.634 E(NOE )=16.696 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1571.972 E(kin)=819.214 temperature=1021.678 | | Etotal =752.759 grad(E)=57.819 E(BOND)=208.280 E(ANGL)=351.883 | | E(IMPR)=99.934 E(VDW )=29.963 E(CDIH)=52.351 E(NOE )=10.347 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1530.790 E(kin)=813.544 temperature=1014.607 | | Etotal =717.246 grad(E)=54.551 E(BOND)=189.518 E(ANGL)=343.881 | | E(IMPR)=79.480 E(VDW )=25.925 E(CDIH)=55.321 E(NOE )=23.122 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1547.348 E(kin)=772.564 temperature=963.499 | | Etotal =774.784 grad(E)=57.068 E(BOND)=209.825 E(ANGL)=347.328 | | E(IMPR)=118.026 E(VDW )=22.269 E(CDIH)=54.551 E(NOE )=22.785 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1592.455 E(kin)=812.708 temperature=1013.564 | | Etotal =779.748 grad(E)=59.379 E(BOND)=209.892 E(ANGL)=410.565 | | E(IMPR)=57.555 E(VDW )=19.943 E(CDIH)=68.848 E(NOE )=12.945 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1588.123 E(kin)=811.404 temperature=1011.938 | | Etotal =776.719 grad(E)=58.612 E(BOND)=194.860 E(ANGL)=401.945 | | E(IMPR)=86.150 E(VDW )=19.477 E(CDIH)=44.493 E(NOE )=29.795 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1568.927 E(kin)=796.692 temperature=993.590 | | Etotal =772.235 grad(E)=55.741 E(BOND)=214.188 E(ANGL)=374.769 | | E(IMPR)=69.693 E(VDW )=20.831 E(CDIH)=51.411 E(NOE )=41.343 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1599.190 E(kin)=792.790 temperature=988.724 | | Etotal =806.399 grad(E)=56.845 E(BOND)=188.332 E(ANGL)=436.696 | | E(IMPR)=93.991 E(VDW )=23.357 E(CDIH)=42.102 E(NOE )=21.922 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1588.214 E(kin)=817.092 temperature=1019.032 | | Etotal =771.123 grad(E)=57.465 E(BOND)=200.787 E(ANGL)=391.732 | | E(IMPR)=83.819 E(VDW )=21.953 E(CDIH)=39.502 E(NOE )=33.329 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1587.208 E(kin)=804.981 temperature=1003.928 | | Etotal =782.227 grad(E)=58.430 E(BOND)=254.020 E(ANGL)=362.809 | | E(IMPR)=78.333 E(VDW )=21.050 E(CDIH)=22.462 E(NOE )=43.554 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1562.411 E(kin)=802.886 temperature=1001.314 | | Etotal =759.525 grad(E)=58.307 E(BOND)=230.073 E(ANGL)=333.884 | | E(IMPR)=83.455 E(VDW )=21.051 E(CDIH)=41.261 E(NOE )=49.802 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1570.103 E(kin)=795.788 temperature=992.463 | | Etotal =774.314 grad(E)=57.753 E(BOND)=210.858 E(ANGL)=392.271 | | E(IMPR)=81.165 E(VDW )=22.279 E(CDIH)=35.650 E(NOE )=32.091 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1574.964 E(kin)=816.714 temperature=1018.561 | | Etotal =758.249 grad(E)=58.048 E(BOND)=199.073 E(ANGL)=374.641 | | E(IMPR)=89.438 E(VDW )=21.992 E(CDIH)=51.008 E(NOE )=22.097 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1556.239 E(kin)=750.649 temperature=936.169 | | Etotal =805.590 grad(E)=58.252 E(BOND)=224.046 E(ANGL)=406.672 | | E(IMPR)=87.469 E(VDW )=19.712 E(CDIH)=47.653 E(NOE )=20.038 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1559.998 E(kin)=780.172 temperature=972.987 | | Etotal =779.827 grad(E)=60.555 E(BOND)=243.306 E(ANGL)=369.785 | | E(IMPR)=77.301 E(VDW )=20.607 E(CDIH)=52.147 E(NOE )=16.681 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1590.889 E(kin)=809.409 temperature=1009.450 | | Etotal =781.480 grad(E)=58.960 E(BOND)=236.491 E(ANGL)=347.900 | | E(IMPR)=81.036 E(VDW )=22.307 E(CDIH)=63.244 E(NOE )=30.502 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1611.431 E(kin)=798.919 temperature=996.368 | | Etotal =812.512 grad(E)=58.385 E(BOND)=243.501 E(ANGL)=369.382 | | E(IMPR)=84.631 E(VDW )=25.362 E(CDIH)=54.617 E(NOE )=35.020 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1540.782 E(kin)=826.894 temperature=1031.257 | | Etotal =713.888 grad(E)=55.718 E(BOND)=195.403 E(ANGL)=383.489 | | E(IMPR)=51.662 E(VDW )=26.448 E(CDIH)=32.409 E(NOE )=24.478 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1564.503 E(kin)=789.447 temperature=984.555 | | Etotal =775.056 grad(E)=59.145 E(BOND)=231.582 E(ANGL)=382.427 | | E(IMPR)=71.930 E(VDW )=27.041 E(CDIH)=30.355 E(NOE )=31.721 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1578.459 E(kin)=805.843 temperature=1005.003 | | Etotal =772.616 grad(E)=61.163 E(BOND)=243.182 E(ANGL)=351.930 | | E(IMPR)=86.849 E(VDW )=26.646 E(CDIH)=41.813 E(NOE )=22.196 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1568.657 E(kin)=794.865 temperature=991.312 | | Etotal =773.792 grad(E)=59.203 E(BOND)=213.348 E(ANGL)=386.142 | | E(IMPR)=83.348 E(VDW )=26.707 E(CDIH)=37.647 E(NOE )=26.600 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1557.121 E(kin)=838.905 temperature=1046.236 | | Etotal =718.215 grad(E)=61.301 E(BOND)=234.730 E(ANGL)=333.730 | | E(IMPR)=60.777 E(VDW )=26.524 E(CDIH)=34.042 E(NOE )=28.412 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1576.476 E(kin)=841.365 temperature=1049.303 | | Etotal =735.111 grad(E)=58.093 E(BOND)=194.743 E(ANGL)=370.891 | | E(IMPR)=83.063 E(VDW )=26.632 E(CDIH)=41.633 E(NOE )=18.150 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1576.120 E(kin)=820.791 temperature=1023.645 | | Etotal =755.330 grad(E)=58.880 E(BOND)=229.397 E(ANGL)=382.719 | | E(IMPR)=66.193 E(VDW )=22.417 E(CDIH)=41.563 E(NOE )=13.041 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1503.093 E(kin)=806.063 temperature=1005.277 | | Etotal =697.030 grad(E)=57.993 E(BOND)=207.014 E(ANGL)=354.177 | | E(IMPR)=68.402 E(VDW )=17.845 E(CDIH)=30.807 E(NOE )=18.785 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1568.951 E(kin)=782.852 temperature=976.330 | | Etotal =786.099 grad(E)=63.546 E(BOND)=266.317 E(ANGL)=370.237 | | E(IMPR)=68.088 E(VDW )=17.824 E(CDIH)=38.325 E(NOE )=25.306 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1588.993 E(kin)=742.803 temperature=926.382 | | Etotal =846.191 grad(E)=62.036 E(BOND)=237.391 E(ANGL)=436.152 | | E(IMPR)=77.217 E(VDW )=17.591 E(CDIH)=42.019 E(NOE )=35.821 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1603.046 E(kin)=801.447 temperature=999.521 | | Etotal =801.599 grad(E)=63.312 E(BOND)=256.607 E(ANGL)=359.413 | | E(IMPR)=80.340 E(VDW )=17.326 E(CDIH)=43.277 E(NOE )=44.636 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1638.421 E(kin)=822.880 temperature=1026.251 | | Etotal =815.540 grad(E)=61.381 E(BOND)=222.261 E(ANGL)=400.820 | | E(IMPR)=81.579 E(VDW )=18.702 E(CDIH)=54.333 E(NOE )=37.846 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1633.116 E(kin)=819.981 temperature=1022.635 | | Etotal =813.135 grad(E)=61.920 E(BOND)=244.578 E(ANGL)=371.832 | | E(IMPR)=97.611 E(VDW )=19.123 E(CDIH)=39.710 E(NOE )=40.281 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1604.816 E(kin)=785.644 temperature=979.812 | | Etotal =819.172 grad(E)=61.841 E(BOND)=260.164 E(ANGL)=359.957 | | E(IMPR)=98.513 E(VDW )=20.071 E(CDIH)=37.833 E(NOE )=42.635 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1630.532 E(kin)=805.922 temperature=1005.101 | | Etotal =824.610 grad(E)=61.983 E(BOND)=244.258 E(ANGL)=382.355 | | E(IMPR)=97.390 E(VDW )=24.047 E(CDIH)=58.906 E(NOE )=17.655 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1633.560 E(kin)=820.887 temperature=1023.765 | | Etotal =812.674 grad(E)=63.555 E(BOND)=259.976 E(ANGL)=382.018 | | E(IMPR)=75.325 E(VDW )=23.855 E(CDIH)=55.322 E(NOE )=16.177 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1611.512 E(kin)=797.120 temperature=994.124 | | Etotal =814.391 grad(E)=61.255 E(BOND)=247.840 E(ANGL)=387.680 | | E(IMPR)=78.745 E(VDW )=24.390 E(CDIH)=49.356 E(NOE )=26.381 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1591.889 E(kin)=814.135 temperature=1015.345 | | Etotal =777.753 grad(E)=59.924 E(BOND)=212.482 E(ANGL)=366.603 | | E(IMPR)=107.976 E(VDW )=21.079 E(CDIH)=40.488 E(NOE )=29.125 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1566.028 E(kin)=808.711 temperature=1008.580 | | Etotal =757.317 grad(E)=60.552 E(BOND)=228.863 E(ANGL)=365.509 | | E(IMPR)=82.286 E(VDW )=19.972 E(CDIH)=38.532 E(NOE )=22.156 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1575.231 E(kin)=835.232 temperature=1041.655 | | Etotal =739.999 grad(E)=60.120 E(BOND)=253.650 E(ANGL)=333.849 | | E(IMPR)=67.795 E(VDW )=20.775 E(CDIH)=39.777 E(NOE )=24.154 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1586.156 E(kin)=774.333 temperature=965.706 | | Etotal =811.823 grad(E)=63.529 E(BOND)=255.913 E(ANGL)=389.485 | | E(IMPR)=74.660 E(VDW )=22.196 E(CDIH)=46.311 E(NOE )=23.257 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1595.541 E(kin)=805.881 temperature=1005.050 | | Etotal =789.660 grad(E)=64.064 E(BOND)=239.300 E(ANGL)=383.075 | | E(IMPR)=78.521 E(VDW )=25.697 E(CDIH)=46.782 E(NOE )=16.285 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1593.286 E(kin)=795.000 temperature=991.481 | | Etotal =798.285 grad(E)=63.949 E(BOND)=268.227 E(ANGL)=350.799 | | E(IMPR)=89.236 E(VDW )=27.651 E(CDIH)=45.364 E(NOE )=17.008 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1597.562 E(kin)=788.097 temperature=982.870 | | Etotal =809.466 grad(E)=64.292 E(BOND)=249.100 E(ANGL)=374.478 | | E(IMPR)=101.196 E(VDW )=28.816 E(CDIH)=35.135 E(NOE )=20.740 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1592.950 E(kin)=816.324 temperature=1018.074 | | Etotal =776.626 grad(E)=61.863 E(BOND)=231.632 E(ANGL)=377.076 | | E(IMPR)=80.872 E(VDW )=27.440 E(CDIH)=40.960 E(NOE )=18.647 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1626.829 E(kin)=820.194 temperature=1022.901 | | Etotal =806.635 grad(E)=65.010 E(BOND)=251.714 E(ANGL)=378.350 | | E(IMPR)=91.866 E(VDW )=28.593 E(CDIH)=36.705 E(NOE )=19.407 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1593.649 E(kin)=811.382 temperature=1011.911 | | Etotal =782.267 grad(E)=64.095 E(BOND)=259.699 E(ANGL)=352.210 | | E(IMPR)=82.902 E(VDW )=28.564 E(CDIH)=40.822 E(NOE )=18.070 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1604.381 E(kin)=779.630 temperature=972.311 | | Etotal =824.751 grad(E)=66.374 E(BOND)=276.220 E(ANGL)=380.840 | | E(IMPR)=70.904 E(VDW )=26.954 E(CDIH)=44.748 E(NOE )=25.084 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1636.603 E(kin)=821.619 temperature=1024.678 | | Etotal =814.983 grad(E)=64.681 E(BOND)=257.357 E(ANGL)=383.221 | | E(IMPR)=84.307 E(VDW )=26.178 E(CDIH)=42.639 E(NOE )=21.282 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1598.038 E(kin)=832.641 temperature=1038.424 | | Etotal =765.396 grad(E)=60.587 E(BOND)=219.468 E(ANGL)=379.022 | | E(IMPR)=79.330 E(VDW )=25.278 E(CDIH)=40.661 E(NOE )=21.637 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1622.730 E(kin)=800.973 temperature=998.930 | | Etotal =821.757 grad(E)=66.044 E(BOND)=280.516 E(ANGL)=385.942 | | E(IMPR)=66.891 E(VDW )=25.964 E(CDIH)=34.511 E(NOE )=27.934 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1618.284 E(kin)=762.820 temperature=951.347 | | Etotal =855.464 grad(E)=65.076 E(BOND)=266.478 E(ANGL)=380.189 | | E(IMPR)=123.602 E(VDW )=26.759 E(CDIH)=36.303 E(NOE )=22.134 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1623.570 E(kin)=787.283 temperature=981.856 | | Etotal =836.287 grad(E)=65.498 E(BOND)=272.613 E(ANGL)=375.642 | | E(IMPR)=101.886 E(VDW )=25.405 E(CDIH)=34.774 E(NOE )=25.967 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1586.887 E(kin)=800.897 temperature=998.834 | | Etotal =785.990 grad(E)=63.301 E(BOND)=264.768 E(ANGL)=342.568 | | E(IMPR)=95.730 E(VDW )=27.570 E(CDIH)=34.877 E(NOE )=20.478 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1646.474 E(kin)=799.578 temperature=997.190 | | Etotal =846.896 grad(E)=64.226 E(BOND)=272.688 E(ANGL)=396.388 | | E(IMPR)=76.870 E(VDW )=29.711 E(CDIH)=43.878 E(NOE )=27.360 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1622.281 E(kin)=801.895 temperature=1000.079 | | Etotal =820.387 grad(E)=62.592 E(BOND)=240.854 E(ANGL)=359.341 | | E(IMPR)=89.838 E(VDW )=30.035 E(CDIH)=61.683 E(NOE )=38.636 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1627.111 E(kin)=795.563 temperature=992.182 | | Etotal =831.549 grad(E)=68.976 E(BOND)=268.837 E(ANGL)=371.088 | | E(IMPR)=74.960 E(VDW )=27.870 E(CDIH)=51.084 E(NOE )=37.709 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1604.468 E(kin)=799.328 temperature=996.877 | | Etotal =805.140 grad(E)=64.139 E(BOND)=277.694 E(ANGL)=363.262 | | E(IMPR)=96.031 E(VDW )=23.123 E(CDIH)=31.710 E(NOE )=13.321 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1586.222 E(kin)=813.993 temperature=1015.167 | | Etotal =772.228 grad(E)=63.291 E(BOND)=249.947 E(ANGL)=373.530 | | E(IMPR)=88.796 E(VDW )=18.929 E(CDIH)=26.271 E(NOE )=14.756 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1616.001 E(kin)=770.128 temperature=960.461 | | Etotal =845.872 grad(E)=65.582 E(BOND)=257.545 E(ANGL)=426.755 | | E(IMPR)=76.031 E(VDW )=18.384 E(CDIH)=48.590 E(NOE )=18.568 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1607.235 E(kin)=787.788 temperature=982.485 | | Etotal =819.447 grad(E)=65.544 E(BOND)=248.602 E(ANGL)=404.768 | | E(IMPR)=93.600 E(VDW )=16.009 E(CDIH)=46.984 E(NOE )=9.485 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1598.755 E(kin)=853.762 temperature=1064.764 | | Etotal =744.993 grad(E)=61.831 E(BOND)=243.539 E(ANGL)=336.545 | | E(IMPR)=90.742 E(VDW )=16.022 E(CDIH)=43.075 E(NOE )=15.070 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1607.321 E(kin)=816.326 temperature=1018.077 | | Etotal =790.995 grad(E)=63.158 E(BOND)=237.117 E(ANGL)=397.205 | | E(IMPR)=92.570 E(VDW )=16.334 E(CDIH)=39.220 E(NOE )=8.549 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1622.437 E(kin)=792.473 temperature=988.329 | | Etotal =829.964 grad(E)=65.880 E(BOND)=303.109 E(ANGL)=379.009 | | E(IMPR)=76.146 E(VDW )=13.879 E(CDIH)=32.180 E(NOE )=25.641 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1614.286 E(kin)=774.192 temperature=965.529 | | Etotal =840.094 grad(E)=66.224 E(BOND)=247.689 E(ANGL)=400.361 | | E(IMPR)=102.365 E(VDW )=14.521 E(CDIH)=44.489 E(NOE )=30.668 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1618.703 E(kin)=735.077 temperature=916.748 | | Etotal =883.626 grad(E)=67.857 E(BOND)=288.302 E(ANGL)=421.919 | | E(IMPR)=85.403 E(VDW )=13.210 E(CDIH)=49.109 E(NOE )=25.684 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1614.453 E(kin)=748.129 temperature=933.026 | | Etotal =866.324 grad(E)=67.000 E(BOND)=272.500 E(ANGL)=419.511 | | E(IMPR)=88.310 E(VDW )=12.109 E(CDIH)=47.059 E(NOE )=26.835 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1605.356 E(kin)=806.878 temperature=1006.294 | | Etotal =798.477 grad(E)=66.082 E(BOND)=261.782 E(ANGL)=382.489 | | E(IMPR)=71.248 E(VDW )=12.190 E(CDIH)=57.341 E(NOE )=13.427 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1639.454 E(kin)=832.699 temperature=1038.496 | | Etotal =806.755 grad(E)=64.042 E(BOND)=280.934 E(ANGL)=353.027 | | E(IMPR)=65.085 E(VDW )=12.234 E(CDIH)=60.217 E(NOE )=35.259 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1640.861 E(kin)=796.094 temperature=992.844 | | Etotal =844.767 grad(E)=66.830 E(BOND)=246.470 E(ANGL)=413.205 | | E(IMPR)=81.176 E(VDW )=12.309 E(CDIH)=67.533 E(NOE )=24.074 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1622.073 E(kin)=818.027 temperature=1020.197 | | Etotal =804.047 grad(E)=62.759 E(BOND)=235.507 E(ANGL)=424.282 | | E(IMPR)=61.508 E(VDW )=12.178 E(CDIH)=57.957 E(NOE )=12.614 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1652.129 E(kin)=833.819 temperature=1039.894 | | Etotal =818.309 grad(E)=66.283 E(BOND)=258.898 E(ANGL)=391.330 | | E(IMPR)=84.497 E(VDW )=12.949 E(CDIH)=59.705 E(NOE )=10.930 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1610.702 E(kin)=759.891 temperature=947.694 | | Etotal =850.812 grad(E)=66.552 E(BOND)=282.188 E(ANGL)=399.379 | | E(IMPR)=72.232 E(VDW )=12.661 E(CDIH)=66.336 E(NOE )=18.016 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1593.252 E(kin)=793.601 temperature=989.735 | | Etotal =799.651 grad(E)=65.497 E(BOND)=262.151 E(ANGL)=392.332 | | E(IMPR)=59.706 E(VDW )=13.037 E(CDIH)=51.238 E(NOE )=21.186 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1608.833 E(kin)=799.848 temperature=997.526 | | Etotal =808.985 grad(E)=66.799 E(BOND)=264.882 E(ANGL)=380.267 | | E(IMPR)=81.936 E(VDW )=14.801 E(CDIH)=44.440 E(NOE )=22.659 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1610.425 E(kin)=788.102 temperature=982.877 | | Etotal =822.323 grad(E)=66.515 E(BOND)=288.093 E(ANGL)=356.049 | | E(IMPR)=91.627 E(VDW )=13.998 E(CDIH)=51.246 E(NOE )=21.310 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1623.387 E(kin)=816.745 temperature=1018.599 | | Etotal =806.643 grad(E)=66.089 E(BOND)=284.743 E(ANGL)=363.976 | | E(IMPR)=76.175 E(VDW )=15.989 E(CDIH)=43.081 E(NOE )=22.678 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1592.249 E(kin)=808.594 temperature=1008.434 | | Etotal =783.655 grad(E)=64.715 E(BOND)=271.712 E(ANGL)=365.489 | | E(IMPR)=72.262 E(VDW )=17.616 E(CDIH)=33.689 E(NOE )=22.887 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1612.637 E(kin)=810.418 temperature=1010.709 | | Etotal =802.219 grad(E)=63.564 E(BOND)=266.929 E(ANGL)=352.472 | | E(IMPR)=90.824 E(VDW )=18.480 E(CDIH)=45.371 E(NOE )=28.143 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1634.283 E(kin)=793.732 temperature=989.898 | | Etotal =840.551 grad(E)=67.125 E(BOND)=286.203 E(ANGL)=397.624 | | E(IMPR)=91.260 E(VDW )=20.200 E(CDIH)=32.570 E(NOE )=12.694 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1621.708 E(kin)=800.324 temperature=998.119 | | Etotal =821.385 grad(E)=64.028 E(BOND)=256.256 E(ANGL)=394.904 | | E(IMPR)=90.417 E(VDW )=20.113 E(CDIH)=27.831 E(NOE )=31.864 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1609.756 E(kin)=807.832 temperature=1007.483 | | Etotal =801.925 grad(E)=65.369 E(BOND)=259.335 E(ANGL)=398.366 | | E(IMPR)=75.259 E(VDW )=18.646 E(CDIH)=31.006 E(NOE )=19.312 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1618.634 E(kin)=796.367 temperature=993.185 | | Etotal =822.267 grad(E)=64.083 E(BOND)=278.011 E(ANGL)=404.901 | | E(IMPR)=72.026 E(VDW )=18.915 E(CDIH)=39.203 E(NOE )=9.212 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1606.668 E(kin)=812.428 temperature=1013.215 | | Etotal =794.240 grad(E)=64.884 E(BOND)=254.884 E(ANGL)=386.859 | | E(IMPR)=86.696 E(VDW )=18.066 E(CDIH)=30.795 E(NOE )=16.940 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1590.974 E(kin)=802.440 temperature=1000.758 | | Etotal =788.534 grad(E)=67.753 E(BOND)=270.191 E(ANGL)=357.304 | | E(IMPR)=89.027 E(VDW )=18.866 E(CDIH)=36.959 E(NOE )=16.188 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1596.994 E(kin)=834.651 temperature=1040.930 | | Etotal =762.343 grad(E)=62.167 E(BOND)=212.315 E(ANGL)=413.408 | | E(IMPR)=74.182 E(VDW )=19.108 E(CDIH)=30.294 E(NOE )=13.035 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1582.482 E(kin)=798.350 temperature=995.658 | | Etotal =784.132 grad(E)=64.557 E(BOND)=272.211 E(ANGL)=357.259 | | E(IMPR)=81.957 E(VDW )=18.352 E(CDIH)=27.712 E(NOE )=26.641 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1583.654 E(kin)=784.328 temperature=978.170 | | Etotal =799.326 grad(E)=65.013 E(BOND)=252.387 E(ANGL)=386.434 | | E(IMPR)=91.004 E(VDW )=18.301 E(CDIH)=28.262 E(NOE )=22.939 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1578.723 E(kin)=819.567 temperature=1022.118 | | Etotal =759.156 grad(E)=64.819 E(BOND)=267.737 E(ANGL)=345.140 | | E(IMPR)=84.195 E(VDW )=18.863 E(CDIH)=30.491 E(NOE )=12.731 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1593.858 E(kin)=820.113 temperature=1022.799 | | Etotal =773.746 grad(E)=64.477 E(BOND)=260.701 E(ANGL)=373.185 | | E(IMPR)=77.171 E(VDW )=18.722 E(CDIH)=29.464 E(NOE )=14.502 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1622.308 E(kin)=844.909 temperature=1053.724 | | Etotal =777.399 grad(E)=64.054 E(BOND)=263.993 E(ANGL)=357.021 | | E(IMPR)=71.046 E(VDW )=19.435 E(CDIH)=34.221 E(NOE )=31.684 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1642.336 E(kin)=756.227 temperature=943.125 | | Etotal =886.108 grad(E)=68.315 E(BOND)=275.086 E(ANGL)=432.418 | | E(IMPR)=102.203 E(VDW )=20.918 E(CDIH)=26.652 E(NOE )=28.831 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1612.264 E(kin)=777.704 temperature=969.909 | | Etotal =834.560 grad(E)=66.916 E(BOND)=290.454 E(ANGL)=367.963 | | E(IMPR)=107.738 E(VDW )=18.096 E(CDIH)=30.322 E(NOE )=19.987 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1628.691 E(kin)=840.332 temperature=1048.016 | | Etotal =788.358 grad(E)=65.263 E(BOND)=276.474 E(ANGL)=370.690 | | E(IMPR)=72.713 E(VDW )=17.698 E(CDIH)=29.410 E(NOE )=21.372 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1614.689 E(kin)=789.512 temperature=984.635 | | Etotal =825.177 grad(E)=67.375 E(BOND)=297.339 E(ANGL)=383.757 | | E(IMPR)=78.905 E(VDW )=18.755 E(CDIH)=27.255 E(NOE )=19.166 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1636.547 E(kin)=787.177 temperature=981.723 | | Etotal =849.370 grad(E)=67.919 E(BOND)=314.761 E(ANGL)=394.267 | | E(IMPR)=70.324 E(VDW )=19.245 E(CDIH)=30.346 E(NOE )=20.427 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1618.028 E(kin)=798.076 temperature=995.316 | | Etotal =819.952 grad(E)=64.537 E(BOND)=284.702 E(ANGL)=397.697 | | E(IMPR)=69.012 E(VDW )=20.664 E(CDIH)=34.749 E(NOE )=13.127 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1599.963 E(kin)=862.448 temperature=1075.597 | | Etotal =737.515 grad(E)=63.757 E(BOND)=231.008 E(ANGL)=364.350 | | E(IMPR)=70.952 E(VDW )=20.612 E(CDIH)=35.220 E(NOE )=15.373 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1604.857 E(kin)=816.329 temperature=1018.080 | | Etotal =788.528 grad(E)=67.843 E(BOND)=274.479 E(ANGL)=375.839 | | E(IMPR)=83.213 E(VDW )=18.531 E(CDIH)=28.049 E(NOE )=8.418 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1621.060 E(kin)=824.305 temperature=1028.027 | | Etotal =796.756 grad(E)=66.926 E(BOND)=287.412 E(ANGL)=356.083 | | E(IMPR)=73.131 E(VDW )=18.625 E(CDIH)=36.896 E(NOE )=24.609 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1614.160 E(kin)=794.024 temperature=990.263 | | Etotal =820.136 grad(E)=68.876 E(BOND)=292.802 E(ANGL)=383.258 | | E(IMPR)=81.126 E(VDW )=18.302 E(CDIH)=24.807 E(NOE )=19.841 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1603.170 E(kin)=767.747 temperature=957.491 | | Etotal =835.423 grad(E)=67.426 E(BOND)=281.273 E(ANGL)=391.405 | | E(IMPR)=82.019 E(VDW )=17.999 E(CDIH)=26.986 E(NOE )=35.742 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1594.209 E(kin)=849.490 temperature=1059.437 | | Etotal =744.719 grad(E)=62.798 E(BOND)=248.481 E(ANGL)=360.877 | | E(IMPR)=74.258 E(VDW )=18.426 E(CDIH)=23.757 E(NOE )=18.920 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1606.688 E(kin)=802.218 temperature=1000.482 | | Etotal =804.471 grad(E)=66.806 E(BOND)=293.204 E(ANGL)=381.600 | | E(IMPR)=73.063 E(VDW )=20.779 E(CDIH)=24.761 E(NOE )=11.064 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1600.643 E(kin)=796.554 temperature=993.418 | | Etotal =804.090 grad(E)=68.716 E(BOND)=242.953 E(ANGL)=411.999 | | E(IMPR)=77.814 E(VDW )=20.062 E(CDIH)=37.794 E(NOE )=13.468 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1606.892 E(kin)=821.178 temperature=1024.128 | | Etotal =785.714 grad(E)=68.449 E(BOND)=290.306 E(ANGL)=355.891 | | E(IMPR)=70.936 E(VDW )=18.006 E(CDIH)=42.861 E(NOE )=7.713 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1610.093 E(kin)=762.473 temperature=950.914 | | Etotal =847.620 grad(E)=71.137 E(BOND)=271.920 E(ANGL)=425.059 | | E(IMPR)=79.052 E(VDW )=18.679 E(CDIH)=41.045 E(NOE )=11.866 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1607.343 E(kin)=794.679 temperature=991.080 | | Etotal =812.664 grad(E)=68.987 E(BOND)=284.920 E(ANGL)=401.556 | | E(IMPR)=70.073 E(VDW )=16.206 E(CDIH)=30.261 E(NOE )=9.648 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1606.249 E(kin)=788.291 temperature=983.113 | | Etotal =817.958 grad(E)=68.930 E(BOND)=297.815 E(ANGL)=397.434 | | E(IMPR)=63.978 E(VDW )=16.073 E(CDIH)=28.309 E(NOE )=14.348 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1596.383 E(kin)=764.860 temperature=953.891 | | Etotal =831.523 grad(E)=68.424 E(BOND)=260.710 E(ANGL)=419.946 | | E(IMPR)=91.092 E(VDW )=18.302 E(CDIH)=22.029 E(NOE )=19.445 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1601.956 E(kin)=806.982 temperature=1006.423 | | Etotal =794.973 grad(E)=69.823 E(BOND)=273.443 E(ANGL)=396.854 | | E(IMPR)=57.345 E(VDW )=17.716 E(CDIH)=25.932 E(NOE )=23.684 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1621.880 E(kin)=791.779 temperature=987.463 | | Etotal =830.101 grad(E)=68.392 E(BOND)=290.372 E(ANGL)=391.638 | | E(IMPR)=80.154 E(VDW )=19.878 E(CDIH)=36.932 E(NOE )=11.127 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1633.632 E(kin)=805.661 temperature=1004.776 | | Etotal =827.971 grad(E)=69.266 E(BOND)=277.312 E(ANGL)=395.794 | | E(IMPR)=85.612 E(VDW )=20.860 E(CDIH)=40.127 E(NOE )=8.267 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1616.598 E(kin)=782.380 temperature=975.741 | | Etotal =834.218 grad(E)=65.580 E(BOND)=253.250 E(ANGL)=423.796 | | E(IMPR)=87.470 E(VDW )=19.894 E(CDIH)=39.687 E(NOE )=10.122 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1636.054 E(kin)=776.035 temperature=967.828 | | Etotal =860.019 grad(E)=70.573 E(BOND)=284.113 E(ANGL)=404.594 | | E(IMPR)=88.614 E(VDW )=19.097 E(CDIH)=38.846 E(NOE )=24.756 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1651.339 E(kin)=830.165 temperature=1035.336 | | Etotal =821.173 grad(E)=66.976 E(BOND)=242.110 E(ANGL)=411.531 | | E(IMPR)=95.673 E(VDW )=18.449 E(CDIH)=34.113 E(NOE )=19.297 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1645.182 E(kin)=805.612 temperature=1004.715 | | Etotal =839.570 grad(E)=64.292 E(BOND)=260.312 E(ANGL)=419.507 | | E(IMPR)=87.767 E(VDW )=18.607 E(CDIH)=36.844 E(NOE )=16.533 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1640.932 E(kin)=782.243 temperature=975.570 | | Etotal =858.690 grad(E)=66.979 E(BOND)=276.052 E(ANGL)=409.266 | | E(IMPR)=100.293 E(VDW )=18.165 E(CDIH)=41.149 E(NOE )=13.766 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1643.818 E(kin)=784.837 temperature=978.805 | | Etotal =858.981 grad(E)=69.421 E(BOND)=282.963 E(ANGL)=394.135 | | E(IMPR)=104.582 E(VDW )=19.109 E(CDIH)=42.068 E(NOE )=16.124 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1643.593 E(kin)=742.746 temperature=926.311 | | Etotal =900.848 grad(E)=71.658 E(BOND)=303.944 E(ANGL)=422.151 | | E(IMPR)=96.156 E(VDW )=18.237 E(CDIH)=40.850 E(NOE )=19.510 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1639.210 E(kin)=765.783 temperature=955.042 | | Etotal =873.427 grad(E)=67.348 E(BOND)=290.556 E(ANGL)=396.240 | | E(IMPR)=111.420 E(VDW )=18.321 E(CDIH)=45.919 E(NOE )=10.972 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1642.226 E(kin)=805.277 temperature=1004.297 | | Etotal =836.949 grad(E)=69.142 E(BOND)=276.157 E(ANGL)=396.641 | | E(IMPR)=87.752 E(VDW )=18.006 E(CDIH)=37.588 E(NOE )=20.805 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1624.910 E(kin)=832.737 temperature=1038.544 | | Etotal =792.173 grad(E)=64.643 E(BOND)=255.343 E(ANGL)=382.466 | | E(IMPR)=80.358 E(VDW )=18.153 E(CDIH)=34.935 E(NOE )=20.919 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1641.210 E(kin)=810.216 temperature=1010.456 | | Etotal =830.994 grad(E)=68.830 E(BOND)=275.592 E(ANGL)=385.068 | | E(IMPR)=85.938 E(VDW )=18.374 E(CDIH)=40.403 E(NOE )=25.618 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1643.033 E(kin)=768.100 temperature=957.932 | | Etotal =874.933 grad(E)=71.301 E(BOND)=295.379 E(ANGL)=390.698 | | E(IMPR)=90.701 E(VDW )=18.009 E(CDIH)=47.165 E(NOE )=32.981 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1647.068 E(kin)=833.243 temperature=1039.174 | | Etotal =813.826 grad(E)=66.168 E(BOND)=270.921 E(ANGL)=389.532 | | E(IMPR)=74.653 E(VDW )=17.403 E(CDIH)=48.928 E(NOE )=12.389 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1633.784 E(kin)=769.687 temperature=959.911 | | Etotal =864.096 grad(E)=69.287 E(BOND)=300.687 E(ANGL)=400.749 | | E(IMPR)=88.138 E(VDW )=15.961 E(CDIH)=41.846 E(NOE )=16.715 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1635.026 E(kin)=798.141 temperature=995.397 | | Etotal =836.886 grad(E)=67.607 E(BOND)=281.925 E(ANGL)=414.093 | | E(IMPR)=63.090 E(VDW )=15.861 E(CDIH)=43.540 E(NOE )=18.376 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1619.075 E(kin)=824.294 temperature=1028.014 | | Etotal =794.781 grad(E)=65.770 E(BOND)=294.022 E(ANGL)=349.515 | | E(IMPR)=74.114 E(VDW )=17.274 E(CDIH)=41.609 E(NOE )=18.247 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1621.753 E(kin)=825.147 temperature=1029.077 | | Etotal =796.606 grad(E)=65.775 E(BOND)=283.058 E(ANGL)=377.504 | | E(IMPR)=72.935 E(VDW )=17.470 E(CDIH)=37.917 E(NOE )=7.722 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1618.474 E(kin)=781.627 temperature=974.802 | | Etotal =836.847 grad(E)=68.595 E(BOND)=335.630 E(ANGL)=344.791 | | E(IMPR)=73.417 E(VDW )=19.075 E(CDIH)=48.067 E(NOE )=15.868 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1647.213 E(kin)=835.070 temperature=1041.453 | | Etotal =812.144 grad(E)=66.175 E(BOND)=277.192 E(ANGL)=387.356 | | E(IMPR)=70.450 E(VDW )=20.389 E(CDIH)=45.810 E(NOE )=10.946 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1634.669 E(kin)=786.377 temperature=980.726 | | Etotal =848.292 grad(E)=68.842 E(BOND)=301.547 E(ANGL)=378.683 | | E(IMPR)=94.245 E(VDW )=20.419 E(CDIH)=40.829 E(NOE )=12.571 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1630.085 E(kin)=815.628 temperature=1017.207 | | Etotal =814.456 grad(E)=65.644 E(BOND)=296.029 E(ANGL)=353.963 | | E(IMPR)=77.922 E(VDW )=20.638 E(CDIH)=44.683 E(NOE )=21.221 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1657.463 E(kin)=792.898 temperature=988.858 | | Etotal =864.565 grad(E)=70.487 E(BOND)=296.871 E(ANGL)=406.562 | | E(IMPR)=84.118 E(VDW )=20.337 E(CDIH)=42.609 E(NOE )=14.068 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1634.635 E(kin)=763.915 temperature=952.712 | | Etotal =870.720 grad(E)=68.490 E(BOND)=280.235 E(ANGL)=426.352 | | E(IMPR)=76.040 E(VDW )=18.945 E(CDIH)=49.854 E(NOE )=19.295 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1627.306 E(kin)=795.336 temperature=991.899 | | Etotal =831.970 grad(E)=65.321 E(BOND)=270.484 E(ANGL)=400.496 | | E(IMPR)=72.010 E(VDW )=18.238 E(CDIH)=41.993 E(NOE )=28.749 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1653.133 E(kin)=794.500 temperature=990.857 | | Etotal =858.633 grad(E)=68.350 E(BOND)=287.855 E(ANGL)=400.371 | | E(IMPR)=92.323 E(VDW )=19.590 E(CDIH)=40.922 E(NOE )=17.573 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1631.423 E(kin)=794.115 temperature=990.376 | | Etotal =837.309 grad(E)=68.396 E(BOND)=266.005 E(ANGL)=408.578 | | E(IMPR)=86.343 E(VDW )=20.312 E(CDIH)=37.614 E(NOE )=18.457 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1626.643 E(kin)=811.975 temperature=1012.651 | | Etotal =814.668 grad(E)=69.340 E(BOND)=293.812 E(ANGL)=379.765 | | E(IMPR)=74.920 E(VDW )=19.175 E(CDIH)=38.143 E(NOE )=8.854 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1620.498 E(kin)=743.120 temperature=926.779 | | Etotal =877.377 grad(E)=72.617 E(BOND)=300.261 E(ANGL)=413.054 | | E(IMPR)=84.175 E(VDW )=18.178 E(CDIH)=46.747 E(NOE )=14.963 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1656.896 E(kin)=787.127 temperature=981.661 | | Etotal =869.769 grad(E)=68.848 E(BOND)=307.977 E(ANGL)=396.355 | | E(IMPR)=81.199 E(VDW )=17.098 E(CDIH)=38.766 E(NOE )=28.374 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1634.289 E(kin)=791.626 temperature=987.273 | | Etotal =842.663 grad(E)=70.182 E(BOND)=307.098 E(ANGL)=374.395 | | E(IMPR)=91.369 E(VDW )=16.746 E(CDIH)=40.326 E(NOE )=12.729 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1617.419 E(kin)=784.498 temperature=978.382 | | Etotal =832.922 grad(E)=68.414 E(BOND)=247.853 E(ANGL)=429.809 | | E(IMPR)=80.088 E(VDW )=17.772 E(CDIH)=45.934 E(NOE )=11.465 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1638.292 E(kin)=786.430 temperature=980.792 | | Etotal =851.862 grad(E)=70.464 E(BOND)=325.546 E(ANGL)=378.924 | | E(IMPR)=77.457 E(VDW )=17.616 E(CDIH)=39.064 E(NOE )=13.255 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1618.027 E(kin)=804.096 temperature=1002.825 | | Etotal =813.931 grad(E)=69.644 E(BOND)=337.193 E(ANGL)=344.571 | | E(IMPR)=70.321 E(VDW )=17.100 E(CDIH)=29.409 E(NOE )=15.336 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1623.119 E(kin)=772.691 temperature=963.657 | | Etotal =850.429 grad(E)=72.259 E(BOND)=313.658 E(ANGL)=412.023 | | E(IMPR)=69.264 E(VDW )=18.170 E(CDIH)=27.187 E(NOE )=10.127 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1645.933 E(kin)=781.914 temperature=975.160 | | Etotal =864.018 grad(E)=70.747 E(BOND)=302.958 E(ANGL)=408.438 | | E(IMPR)=83.609 E(VDW )=18.618 E(CDIH)=34.438 E(NOE )=15.957 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1639.878 E(kin)=803.632 temperature=1002.246 | | Etotal =836.246 grad(E)=71.772 E(BOND)=339.653 E(ANGL)=335.444 | | E(IMPR)=93.589 E(VDW )=18.250 E(CDIH)=35.706 E(NOE )=13.604 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1631.201 E(kin)=829.766 temperature=1034.838 | | Etotal =801.435 grad(E)=69.294 E(BOND)=274.109 E(ANGL)=380.378 | | E(IMPR)=80.335 E(VDW )=20.133 E(CDIH)=35.987 E(NOE )=10.493 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1629.243 E(kin)=812.727 temperature=1013.588 | | Etotal =816.516 grad(E)=69.197 E(BOND)=345.051 E(ANGL)=333.956 | | E(IMPR)=69.622 E(VDW )=19.377 E(CDIH)=37.227 E(NOE )=11.283 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1636.178 E(kin)=746.659 temperature=931.192 | | Etotal =889.519 grad(E)=73.589 E(BOND)=363.649 E(ANGL)=378.329 | | E(IMPR)=84.972 E(VDW )=19.317 E(CDIH)=27.830 E(NOE )=15.421 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1643.200 E(kin)=820.658 temperature=1023.480 | | Etotal =822.541 grad(E)=68.981 E(BOND)=275.657 E(ANGL)=374.288 | | E(IMPR)=96.881 E(VDW )=18.960 E(CDIH)=29.908 E(NOE )=26.847 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1658.873 E(kin)=786.522 temperature=980.907 | | Etotal =872.351 grad(E)=71.461 E(BOND)=308.671 E(ANGL)=402.789 | | E(IMPR)=93.923 E(VDW )=19.153 E(CDIH)=37.534 E(NOE )=10.281 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1639.215 E(kin)=781.813 temperature=975.034 | | Etotal =857.402 grad(E)=70.473 E(BOND)=305.187 E(ANGL)=372.776 | | E(IMPR)=117.949 E(VDW )=19.867 E(CDIH)=35.252 E(NOE )=6.371 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1666.273 E(kin)=813.701 temperature=1014.803 | | Etotal =852.572 grad(E)=71.335 E(BOND)=317.086 E(ANGL)=374.440 | | E(IMPR)=82.364 E(VDW )=21.630 E(CDIH)=38.163 E(NOE )=18.888 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1644.544 E(kin)=798.099 temperature=995.346 | | Etotal =846.445 grad(E)=72.140 E(BOND)=306.900 E(ANGL)=389.707 | | E(IMPR)=77.359 E(VDW )=21.451 E(CDIH)=42.913 E(NOE )=8.117 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1631.862 E(kin)=796.557 temperature=993.422 | | Etotal =835.305 grad(E)=71.881 E(BOND)=316.678 E(ANGL)=362.440 | | E(IMPR)=83.271 E(VDW )=18.797 E(CDIH)=36.539 E(NOE )=17.579 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1621.732 E(kin)=780.162 temperature=972.975 | | Etotal =841.569 grad(E)=72.305 E(BOND)=318.215 E(ANGL)=395.047 | | E(IMPR)=64.335 E(VDW )=19.385 E(CDIH)=30.940 E(NOE )=13.648 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1637.345 E(kin)=808.271 temperature=1008.031 | | Etotal =829.074 grad(E)=68.845 E(BOND)=282.625 E(ANGL)=393.566 | | E(IMPR)=80.470 E(VDW )=18.813 E(CDIH)=34.632 E(NOE )=18.967 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1653.865 E(kin)=774.706 temperature=966.171 | | Etotal =879.158 grad(E)=71.990 E(BOND)=335.115 E(ANGL)=374.220 | | E(IMPR)=90.718 E(VDW )=19.579 E(CDIH)=40.940 E(NOE )=18.586 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1616.083 E(kin)=789.661 temperature=984.822 | | Etotal =826.422 grad(E)=70.734 E(BOND)=313.624 E(ANGL)=362.415 | | E(IMPR)=84.231 E(VDW )=19.289 E(CDIH)=30.445 E(NOE )=16.419 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1636.292 E(kin)=741.424 temperature=924.663 | | Etotal =894.869 grad(E)=72.572 E(BOND)=300.679 E(ANGL)=401.964 | | E(IMPR)=103.683 E(VDW )=21.161 E(CDIH)=39.394 E(NOE )=27.988 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1663.709 E(kin)=833.306 temperature=1039.253 | | Etotal =830.403 grad(E)=71.223 E(BOND)=328.639 E(ANGL)=337.791 | | E(IMPR)=81.042 E(VDW )=20.920 E(CDIH)=48.256 E(NOE )=13.755 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1664.142 E(kin)=786.663 temperature=981.083 | | Etotal =877.479 grad(E)=70.746 E(BOND)=293.566 E(ANGL)=417.004 | | E(IMPR)=82.821 E(VDW )=21.451 E(CDIH)=40.293 E(NOE )=22.344 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1668.988 E(kin)=761.183 temperature=949.305 | | Etotal =907.805 grad(E)=76.362 E(BOND)=333.475 E(ANGL)=406.516 | | E(IMPR)=94.294 E(VDW )=22.088 E(CDIH)=41.961 E(NOE )=9.472 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1648.856 E(kin)=786.627 temperature=981.038 | | Etotal =862.229 grad(E)=72.250 E(BOND)=303.250 E(ANGL)=389.652 | | E(IMPR)=80.752 E(VDW )=23.465 E(CDIH)=50.940 E(NOE )=14.170 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1669.163 E(kin)=771.285 temperature=961.904 | | Etotal =897.878 grad(E)=74.913 E(BOND)=308.016 E(ANGL)=432.840 | | E(IMPR)=82.683 E(VDW )=22.678 E(CDIH)=45.893 E(NOE )=5.769 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1661.686 E(kin)=796.440 temperature=993.275 | | Etotal =865.246 grad(E)=73.178 E(BOND)=285.937 E(ANGL)=432.029 | | E(IMPR)=69.342 E(VDW )=23.892 E(CDIH)=43.843 E(NOE )=10.203 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1643.129 E(kin)=777.948 temperature=970.214 | | Etotal =865.181 grad(E)=73.989 E(BOND)=316.040 E(ANGL)=376.183 | | E(IMPR)=100.911 E(VDW )=22.036 E(CDIH)=41.431 E(NOE )=8.581 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1636.287 E(kin)=801.292 temperature=999.327 | | Etotal =834.995 grad(E)=71.976 E(BOND)=308.911 E(ANGL)=377.250 | | E(IMPR)=75.242 E(VDW )=19.918 E(CDIH)=41.836 E(NOE )=11.838 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1650.182 E(kin)=768.247 temperature=958.115 | | Etotal =881.935 grad(E)=74.594 E(BOND)=329.190 E(ANGL)=406.264 | | E(IMPR)=59.759 E(VDW )=18.427 E(CDIH)=43.482 E(NOE )=24.813 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1612.528 E(kin)=806.354 temperature=1005.640 | | Etotal =806.174 grad(E)=70.422 E(BOND)=281.953 E(ANGL)=382.949 | | E(IMPR)=73.173 E(VDW )=17.180 E(CDIH)=37.961 E(NOE )=12.957 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1621.067 E(kin)=842.616 temperature=1050.864 | | Etotal =778.451 grad(E)=65.799 E(BOND)=285.748 E(ANGL)=345.511 | | E(IMPR)=78.754 E(VDW )=16.013 E(CDIH)=37.574 E(NOE )=14.851 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1636.833 E(kin)=789.773 temperature=984.962 | | Etotal =847.060 grad(E)=73.358 E(BOND)=310.172 E(ANGL)=396.522 | | E(IMPR)=73.199 E(VDW )=16.876 E(CDIH)=39.737 E(NOE )=10.554 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1644.919 E(kin)=757.174 temperature=944.306 | | Etotal =887.745 grad(E)=75.745 E(BOND)=304.083 E(ANGL)=412.224 | | E(IMPR)=113.262 E(VDW )=17.220 E(CDIH)=27.339 E(NOE )=13.616 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1631.593 E(kin)=836.840 temperature=1043.660 | | Etotal =794.753 grad(E)=67.043 E(BOND)=283.080 E(ANGL)=363.914 | | E(IMPR)=79.240 E(VDW )=17.710 E(CDIH)=28.168 E(NOE )=22.641 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1637.047 E(kin)=820.945 temperature=1023.837 | | Etotal =816.102 grad(E)=70.248 E(BOND)=268.183 E(ANGL)=413.249 | | E(IMPR)=67.812 E(VDW )=19.543 E(CDIH)=34.043 E(NOE )=13.272 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1611.318 E(kin)=784.558 temperature=978.457 | | Etotal =826.760 grad(E)=67.323 E(BOND)=300.323 E(ANGL)=393.953 | | E(IMPR)=72.938 E(VDW )=19.020 E(CDIH)=34.476 E(NOE )=6.051 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1640.900 E(kin)=821.371 temperature=1024.368 | | Etotal =819.529 grad(E)=71.688 E(BOND)=293.335 E(ANGL)=392.807 | | E(IMPR)=72.549 E(VDW )=18.660 E(CDIH)=32.938 E(NOE )=9.239 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1636.147 E(kin)=833.247 temperature=1039.180 | | Etotal =802.900 grad(E)=69.741 E(BOND)=275.003 E(ANGL)=370.561 | | E(IMPR)=85.072 E(VDW )=18.066 E(CDIH)=34.238 E(NOE )=19.961 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1643.153 E(kin)=789.119 temperature=984.145 | | Etotal =854.034 grad(E)=71.661 E(BOND)=284.333 E(ANGL)=420.533 | | E(IMPR)=84.508 E(VDW )=17.621 E(CDIH)=28.522 E(NOE )=18.518 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1630.866 E(kin)=803.803 temperature=1002.458 | | Etotal =827.063 grad(E)=72.636 E(BOND)=297.277 E(ANGL)=380.773 | | E(IMPR)=84.401 E(VDW )=15.522 E(CDIH)=20.806 E(NOE )=28.284 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1659.732 E(kin)=799.142 temperature=996.646 | | Etotal =860.590 grad(E)=71.285 E(BOND)=290.604 E(ANGL)=389.356 | | E(IMPR)=100.145 E(VDW )=15.541 E(CDIH)=28.528 E(NOE )=36.415 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1652.450 E(kin)=766.988 temperature=956.546 | | Etotal =885.462 grad(E)=75.142 E(BOND)=335.272 E(ANGL)=376.788 | | E(IMPR)=107.897 E(VDW )=15.714 E(CDIH)=27.501 E(NOE )=22.291 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1597.545 E(kin)=763.801 temperature=952.571 | | Etotal =833.744 grad(E)=71.031 E(BOND)=302.057 E(ANGL)=391.385 | | E(IMPR)=90.738 E(VDW )=15.840 E(CDIH)=25.732 E(NOE )=7.993 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1623.716 E(kin)=785.256 temperature=979.328 | | Etotal =838.460 grad(E)=73.454 E(BOND)=279.539 E(ANGL)=416.265 | | E(IMPR)=81.480 E(VDW )=15.552 E(CDIH)=33.975 E(NOE )=11.649 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1618.259 E(kin)=809.356 temperature=1009.384 | | Etotal =808.904 grad(E)=72.793 E(BOND)=321.824 E(ANGL)=333.306 | | E(IMPR)=82.816 E(VDW )=14.204 E(CDIH)=34.587 E(NOE )=22.167 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1618.016 E(kin)=784.561 temperature=978.462 | | Etotal =833.455 grad(E)=69.798 E(BOND)=291.130 E(ANGL)=377.714 | | E(IMPR)=73.305 E(VDW )=14.849 E(CDIH)=45.758 E(NOE )=30.699 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1607.797 E(kin)=840.497 temperature=1048.221 | | Etotal =767.301 grad(E)=69.718 E(BOND)=282.217 E(ANGL)=341.287 | | E(IMPR)=82.448 E(VDW )=15.025 E(CDIH)=30.443 E(NOE )=15.880 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1634.431 E(kin)=791.956 temperature=987.684 | | Etotal =842.476 grad(E)=71.073 E(BOND)=278.340 E(ANGL)=404.938 | | E(IMPR)=96.689 E(VDW )=16.212 E(CDIH)=32.948 E(NOE )=13.349 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1635.360 E(kin)=801.632 temperature=999.751 | | Etotal =833.728 grad(E)=71.900 E(BOND)=299.571 E(ANGL)=386.170 | | E(IMPR)=81.762 E(VDW )=17.783 E(CDIH)=33.238 E(NOE )=15.205 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1628.358 E(kin)=806.806 temperature=1006.204 | | Etotal =821.552 grad(E)=73.789 E(BOND)=289.705 E(ANGL)=395.119 | | E(IMPR)=63.150 E(VDW )=17.645 E(CDIH)=40.131 E(NOE )=15.802 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1634.702 E(kin)=791.536 temperature=987.160 | | Etotal =843.166 grad(E)=72.574 E(BOND)=322.496 E(ANGL)=369.702 | | E(IMPR)=75.013 E(VDW )=17.313 E(CDIH)=43.105 E(NOE )=15.537 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1629.950 E(kin)=778.949 temperature=971.462 | | Etotal =851.001 grad(E)=71.315 E(BOND)=297.819 E(ANGL)=389.308 | | E(IMPR)=82.624 E(VDW )=15.686 E(CDIH)=34.871 E(NOE )=30.693 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1651.744 E(kin)=787.140 temperature=981.677 | | Etotal =864.604 grad(E)=72.359 E(BOND)=313.367 E(ANGL)=403.289 | | E(IMPR)=79.892 E(VDW )=16.866 E(CDIH)=33.466 E(NOE )=17.724 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1661.420 E(kin)=786.089 temperature=980.367 | | Etotal =875.331 grad(E)=75.153 E(BOND)=287.261 E(ANGL)=414.234 | | E(IMPR)=83.320 E(VDW )=18.762 E(CDIH)=39.736 E(NOE )=32.018 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1649.789 E(kin)=751.751 temperature=937.543 | | Etotal =898.038 grad(E)=75.598 E(BOND)=356.313 E(ANGL)=378.511 | | E(IMPR)=89.663 E(VDW )=18.185 E(CDIH)=40.623 E(NOE )=14.743 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1624.533 E(kin)=768.291 temperature=958.170 | | Etotal =856.242 grad(E)=72.957 E(BOND)=331.561 E(ANGL)=371.728 | | E(IMPR)=82.766 E(VDW )=17.751 E(CDIH)=40.643 E(NOE )=11.794 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1634.510 E(kin)=825.446 temperature=1029.451 | | Etotal =809.063 grad(E)=70.815 E(BOND)=270.385 E(ANGL)=392.282 | | E(IMPR)=81.207 E(VDW )=17.378 E(CDIH)=34.405 E(NOE )=13.406 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1604.666 E(kin)=812.055 temperature=1012.750 | | Etotal =792.611 grad(E)=70.872 E(BOND)=271.931 E(ANGL)=383.984 | | E(IMPR)=79.866 E(VDW )=17.622 E(CDIH)=27.173 E(NOE )=12.035 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1622.264 E(kin)=797.484 temperature=994.578 | | Etotal =824.780 grad(E)=73.481 E(BOND)=309.325 E(ANGL)=369.016 | | E(IMPR)=76.553 E(VDW )=18.490 E(CDIH)=31.397 E(NOE )=19.999 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1623.430 E(kin)=819.317 temperature=1021.807 | | Etotal =804.112 grad(E)=69.121 E(BOND)=293.518 E(ANGL)=371.936 | | E(IMPR)=75.289 E(VDW )=19.814 E(CDIH)=28.455 E(NOE )=15.101 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1612.318 E(kin)=844.565 temperature=1053.294 | | Etotal =767.754 grad(E)=67.387 E(BOND)=267.084 E(ANGL)=363.979 | | E(IMPR)=68.858 E(VDW )=20.460 E(CDIH)=31.782 E(NOE )=15.591 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1621.316 E(kin)=800.744 temperature=998.644 | | Etotal =820.572 grad(E)=68.760 E(BOND)=276.504 E(ANGL)=404.432 | | E(IMPR)=78.048 E(VDW )=16.663 E(CDIH)=33.227 E(NOE )=11.698 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1619.934 E(kin)=834.536 temperature=1040.787 | | Etotal =785.397 grad(E)=70.221 E(BOND)=303.970 E(ANGL)=342.763 | | E(IMPR)=72.984 E(VDW )=14.442 E(CDIH)=37.344 E(NOE )=13.893 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1608.862 E(kin)=788.706 temperature=983.631 | | Etotal =820.156 grad(E)=71.388 E(BOND)=318.532 E(ANGL)=353.856 | | E(IMPR)=79.235 E(VDW )=13.944 E(CDIH)=34.686 E(NOE )=19.902 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1603.390 E(kin)=758.802 temperature=946.336 | | Etotal =844.588 grad(E)=72.667 E(BOND)=334.294 E(ANGL)=376.767 | | E(IMPR)=71.103 E(VDW )=14.640 E(CDIH)=37.980 E(NOE )=9.803 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1602.430 E(kin)=820.468 temperature=1023.242 | | Etotal =781.962 grad(E)=68.952 E(BOND)=280.700 E(ANGL)=359.612 | | E(IMPR)=78.700 E(VDW )=15.539 E(CDIH)=31.832 E(NOE )=15.579 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1593.744 E(kin)=849.161 temperature=1059.026 | | Etotal =744.583 grad(E)=66.404 E(BOND)=251.105 E(ANGL)=358.111 | | E(IMPR)=78.567 E(VDW )=15.123 E(CDIH)=27.454 E(NOE )=14.223 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1629.378 E(kin)=800.787 temperature=998.697 | | Etotal =828.592 grad(E)=71.915 E(BOND)=294.150 E(ANGL)=390.219 | | E(IMPR)=87.040 E(VDW )=15.711 E(CDIH)=30.085 E(NOE )=11.388 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1593.684 E(kin)=784.528 temperature=978.420 | | Etotal =809.156 grad(E)=70.288 E(BOND)=285.317 E(ANGL)=363.936 | | E(IMPR)=105.488 E(VDW )=17.118 E(CDIH)=23.725 E(NOE )=13.572 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1614.266 E(kin)=811.011 temperature=1011.448 | | Etotal =803.255 grad(E)=71.009 E(BOND)=306.867 E(ANGL)=367.163 | | E(IMPR)=76.887 E(VDW )=18.869 E(CDIH)=20.508 E(NOE )=12.960 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1594.676 E(kin)=831.303 temperature=1036.755 | | Etotal =763.373 grad(E)=69.555 E(BOND)=263.396 E(ANGL)=365.281 | | E(IMPR)=83.132 E(VDW )=18.324 E(CDIH)=22.412 E(NOE )=10.828 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1607.150 E(kin)=824.528 temperature=1028.306 | | Etotal =782.622 grad(E)=71.053 E(BOND)=313.016 E(ANGL)=337.422 | | E(IMPR)=65.743 E(VDW )=17.948 E(CDIH)=36.037 E(NOE )=12.455 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1595.990 E(kin)=772.208 temperature=963.056 | | Etotal =823.782 grad(E)=73.994 E(BOND)=308.225 E(ANGL)=396.155 | | E(IMPR)=62.001 E(VDW )=16.774 E(CDIH)=30.632 E(NOE )=9.994 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1594.549 E(kin)=791.355 temperature=986.934 | | Etotal =803.194 grad(E)=73.115 E(BOND)=327.051 E(ANGL)=341.425 | | E(IMPR)=61.124 E(VDW )=16.045 E(CDIH)=29.056 E(NOE )=28.493 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1607.219 E(kin)=798.037 temperature=995.268 | | Etotal =809.182 grad(E)=72.483 E(BOND)=331.333 E(ANGL)=354.135 | | E(IMPR)=68.632 E(VDW )=14.546 E(CDIH)=26.536 E(NOE )=14.000 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1599.680 E(kin)=803.822 temperature=1002.483 | | Etotal =795.858 grad(E)=70.221 E(BOND)=285.110 E(ANGL)=365.444 | | E(IMPR)=92.870 E(VDW )=15.069 E(CDIH)=22.239 E(NOE )=15.125 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1598.748 E(kin)=778.471 temperature=970.866 | | Etotal =820.277 grad(E)=71.155 E(BOND)=314.505 E(ANGL)=367.527 | | E(IMPR)=73.399 E(VDW )=15.551 E(CDIH)=31.622 E(NOE )=17.673 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1611.648 E(kin)=830.200 temperature=1035.379 | | Etotal =781.449 grad(E)=67.820 E(BOND)=292.614 E(ANGL)=345.658 | | E(IMPR)=79.561 E(VDW )=16.648 E(CDIH)=31.994 E(NOE )=14.974 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1603.778 E(kin)=801.740 temperature=999.885 | | Etotal =802.038 grad(E)=70.652 E(BOND)=290.652 E(ANGL)=388.586 | | E(IMPR)=57.155 E(VDW )=16.029 E(CDIH)=28.786 E(NOE )=20.830 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1613.843 E(kin)=810.407 temperature=1010.694 | | Etotal =803.436 grad(E)=72.870 E(BOND)=307.386 E(ANGL)=356.984 | | E(IMPR)=70.451 E(VDW )=16.799 E(CDIH)=37.354 E(NOE )=14.463 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1625.360 E(kin)=804.301 temperature=1003.080 | | Etotal =821.059 grad(E)=72.491 E(BOND)=322.462 E(ANGL)=369.519 | | E(IMPR)=63.118 E(VDW )=16.909 E(CDIH)=37.772 E(NOE )=11.279 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1594.608 E(kin)=749.137 temperature=934.282 | | Etotal =845.471 grad(E)=73.007 E(BOND)=327.975 E(ANGL)=374.578 | | E(IMPR)=86.074 E(VDW )=18.100 E(CDIH)=28.397 E(NOE )=10.347 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1617.562 E(kin)=807.659 temperature=1007.267 | | Etotal =809.903 grad(E)=70.327 E(BOND)=279.640 E(ANGL)=379.190 | | E(IMPR)=85.805 E(VDW )=19.446 E(CDIH)=33.095 E(NOE )=12.727 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1628.267 E(kin)=801.903 temperature=1000.090 | | Etotal =826.363 grad(E)=72.459 E(BOND)=313.637 E(ANGL)=366.973 | | E(IMPR)=69.215 E(VDW )=20.503 E(CDIH)=33.680 E(NOE )=22.355 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1646.861 E(kin)=799.585 temperature=997.198 | | Etotal =847.276 grad(E)=73.290 E(BOND)=307.064 E(ANGL)=400.920 | | E(IMPR)=70.897 E(VDW )=18.637 E(CDIH)=33.930 E(NOE )=15.829 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1644.147 E(kin)=770.064 temperature=960.381 | | Etotal =874.083 grad(E)=72.957 E(BOND)=308.793 E(ANGL)=416.284 | | E(IMPR)=86.177 E(VDW )=17.549 E(CDIH)=25.633 E(NOE )=19.647 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1647.192 E(kin)=792.533 temperature=988.403 | | Etotal =854.659 grad(E)=76.362 E(BOND)=342.066 E(ANGL)=370.210 | | E(IMPR)=90.076 E(VDW )=16.508 E(CDIH)=27.441 E(NOE )=8.358 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1608.630 E(kin)=785.196 temperature=979.253 | | Etotal =823.434 grad(E)=70.907 E(BOND)=300.584 E(ANGL)=374.055 | | E(IMPR)=89.783 E(VDW )=16.715 E(CDIH)=31.334 E(NOE )=10.963 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1614.701 E(kin)=813.479 temperature=1014.526 | | Etotal =801.222 grad(E)=72.991 E(BOND)=312.113 E(ANGL)=365.513 | | E(IMPR)=56.599 E(VDW )=17.207 E(CDIH)=33.748 E(NOE )=16.040 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1610.826 E(kin)=839.641 temperature=1047.154 | | Etotal =771.185 grad(E)=69.938 E(BOND)=329.014 E(ANGL)=328.304 | | E(IMPR)=56.045 E(VDW )=16.597 E(CDIH)=27.165 E(NOE )=14.059 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1610.751 E(kin)=837.220 temperature=1044.134 | | Etotal =773.531 grad(E)=65.866 E(BOND)=269.705 E(ANGL)=369.465 | | E(IMPR)=83.175 E(VDW )=15.816 E(CDIH)=28.386 E(NOE )=6.984 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1645.205 E(kin)=784.076 temperature=977.856 | | Etotal =861.129 grad(E)=72.748 E(BOND)=328.058 E(ANGL)=378.067 | | E(IMPR)=81.100 E(VDW )=16.568 E(CDIH)=29.634 E(NOE )=27.703 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1616.744 E(kin)=826.634 temperature=1030.933 | | Etotal =790.109 grad(E)=71.042 E(BOND)=291.074 E(ANGL)=367.375 | | E(IMPR)=67.619 E(VDW )=17.307 E(CDIH)=29.776 E(NOE )=16.958 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1588.523 E(kin)=803.524 temperature=1002.110 | | Etotal =784.999 grad(E)=70.619 E(BOND)=291.333 E(ANGL)=382.607 | | E(IMPR)=48.136 E(VDW )=18.711 E(CDIH)=30.969 E(NOE )=13.242 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1605.641 E(kin)=828.000 temperature=1032.636 | | Etotal =777.641 grad(E)=68.663 E(BOND)=287.695 E(ANGL)=355.479 | | E(IMPR)=60.616 E(VDW )=19.914 E(CDIH)=34.846 E(NOE )=19.092 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1611.628 E(kin)=812.017 temperature=1012.703 | | Etotal =799.611 grad(E)=69.592 E(BOND)=293.228 E(ANGL)=377.598 | | E(IMPR)=58.236 E(VDW )=21.347 E(CDIH)=33.244 E(NOE )=15.958 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1633.998 E(kin)=799.294 temperature=996.835 | | Etotal =834.704 grad(E)=71.927 E(BOND)=312.735 E(ANGL)=375.218 | | E(IMPR)=66.893 E(VDW )=19.554 E(CDIH)=35.169 E(NOE )=25.136 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1620.429 E(kin)=828.940 temperature=1033.809 | | Etotal =791.489 grad(E)=70.190 E(BOND)=308.078 E(ANGL)=340.350 | | E(IMPR)=77.336 E(VDW )=20.754 E(CDIH)=33.039 E(NOE )=11.933 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2855.463 E(kin)=775.242 temperature=966.839 | | Etotal =2080.221 grad(E)=158.792 E(BOND)=325.180 E(ANGL)=944.125 | | E(IMPR)=752.967 E(VDW )=20.385 E(CDIH)=29.268 E(NOE )=8.296 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1822.875 E(kin)=856.066 temperature=1067.638 | | Etotal =966.809 grad(E)=104.680 E(BOND)=261.711 E(ANGL)=427.678 | | E(IMPR)=192.462 E(VDW )=22.999 E(CDIH)=37.307 E(NOE )=24.652 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1770.393 E(kin)=826.909 temperature=1031.275 | | Etotal =943.484 grad(E)=107.603 E(BOND)=259.740 E(ANGL)=396.918 | | E(IMPR)=211.775 E(VDW )=22.845 E(CDIH)=34.035 E(NOE )=18.171 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1754.213 E(kin)=791.365 temperature=986.947 | | Etotal =962.847 grad(E)=105.981 E(BOND)=304.731 E(ANGL)=437.753 | | E(IMPR)=154.178 E(VDW )=22.299 E(CDIH)=26.646 E(NOE )=17.240 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1753.490 E(kin)=794.266 temperature=990.564 | | Etotal =959.225 grad(E)=108.448 E(BOND)=272.630 E(ANGL)=450.439 | | E(IMPR)=168.497 E(VDW )=22.809 E(CDIH)=26.952 E(NOE )=17.898 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1759.232 E(kin)=786.635 temperature=981.048 | | Etotal =972.597 grad(E)=104.098 E(BOND)=284.337 E(ANGL)=447.426 | | E(IMPR)=168.946 E(VDW )=21.886 E(CDIH)=34.138 E(NOE )=15.865 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1726.638 E(kin)=836.247 temperature=1042.921 | | Etotal =890.391 grad(E)=102.070 E(BOND)=306.818 E(ANGL)=363.964 | | E(IMPR)=153.201 E(VDW )=20.489 E(CDIH)=25.840 E(NOE )=20.079 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1727.453 E(kin)=853.931 temperature=1064.976 | | Etotal =873.522 grad(E)=98.446 E(BOND)=292.372 E(ANGL)=389.491 | | E(IMPR)=128.732 E(VDW )=21.152 E(CDIH)=28.274 E(NOE )=13.501 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1754.904 E(kin)=761.736 temperature=949.994 | | Etotal =993.169 grad(E)=106.961 E(BOND)=315.643 E(ANGL)=447.325 | | E(IMPR)=167.833 E(VDW )=20.035 E(CDIH)=33.930 E(NOE )=8.403 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1716.447 E(kin)=799.298 temperature=996.840 | | Etotal =917.149 grad(E)=100.328 E(BOND)=298.152 E(ANGL)=401.109 | | E(IMPR)=145.486 E(VDW )=20.301 E(CDIH)=26.130 E(NOE )=25.972 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1722.983 E(kin)=809.862 temperature=1010.015 | | Etotal =913.121 grad(E)=98.474 E(BOND)=270.382 E(ANGL)=426.753 | | E(IMPR)=145.001 E(VDW )=19.072 E(CDIH)=32.878 E(NOE )=19.036 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1745.300 E(kin)=870.682 temperature=1085.866 | | Etotal =874.618 grad(E)=98.718 E(BOND)=253.756 E(ANGL)=427.607 | | E(IMPR)=124.769 E(VDW )=19.229 E(CDIH)=36.303 E(NOE )=12.953 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1735.898 E(kin)=772.941 temperature=963.970 | | Etotal =962.957 grad(E)=102.670 E(BOND)=293.634 E(ANGL)=451.498 | | E(IMPR)=153.376 E(VDW )=17.848 E(CDIH)=30.446 E(NOE )=16.155 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1727.264 E(kin)=805.157 temperature=1004.148 | | Etotal =922.107 grad(E)=100.126 E(BOND)=329.890 E(ANGL)=380.458 | | E(IMPR)=144.902 E(VDW )=16.759 E(CDIH)=34.877 E(NOE )=15.222 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1709.849 E(kin)=768.476 temperature=958.401 | | Etotal =941.372 grad(E)=99.420 E(BOND)=342.985 E(ANGL)=423.266 | | E(IMPR)=109.209 E(VDW )=16.957 E(CDIH)=29.385 E(NOE )=19.571 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1712.713 E(kin)=821.472 temperature=1024.495 | | Etotal =891.241 grad(E)=95.804 E(BOND)=285.669 E(ANGL)=431.363 | | E(IMPR)=108.049 E(VDW )=17.928 E(CDIH)=35.588 E(NOE )=12.644 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1711.668 E(kin)=826.217 temperature=1030.412 | | Etotal =885.452 grad(E)=91.969 E(BOND)=292.783 E(ANGL)=407.538 | | E(IMPR)=111.778 E(VDW )=18.380 E(CDIH)=35.429 E(NOE )=19.543 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1713.647 E(kin)=796.784 temperature=993.705 | | Etotal =916.863 grad(E)=99.517 E(BOND)=351.709 E(ANGL)=367.296 | | E(IMPR)=131.925 E(VDW )=17.131 E(CDIH)=30.054 E(NOE )=18.748 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1725.985 E(kin)=829.655 temperature=1034.700 | | Etotal =896.330 grad(E)=95.414 E(BOND)=305.226 E(ANGL)=397.886 | | E(IMPR)=125.028 E(VDW )=18.413 E(CDIH)=30.606 E(NOE )=19.171 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1735.412 E(kin)=784.773 temperature=978.725 | | Etotal =950.639 grad(E)=101.311 E(BOND)=325.157 E(ANGL)=426.962 | | E(IMPR)=129.066 E(VDW )=16.348 E(CDIH)=26.986 E(NOE )=26.120 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1732.986 E(kin)=822.421 temperature=1025.678 | | Etotal =910.565 grad(E)=98.124 E(BOND)=293.366 E(ANGL)=426.842 | | E(IMPR)=130.213 E(VDW )=15.699 E(CDIH)=24.119 E(NOE )=20.326 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1713.935 E(kin)=805.455 temperature=1004.518 | | Etotal =908.480 grad(E)=99.350 E(BOND)=317.367 E(ANGL)=397.524 | | E(IMPR)=138.596 E(VDW )=14.648 E(CDIH)=24.403 E(NOE )=15.943 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1713.948 E(kin)=815.247 temperature=1016.730 | | Etotal =898.701 grad(E)=96.390 E(BOND)=271.835 E(ANGL)=448.877 | | E(IMPR)=109.579 E(VDW )=15.833 E(CDIH)=27.475 E(NOE )=25.102 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1709.066 E(kin)=810.506 temperature=1010.818 | | Etotal =898.560 grad(E)=94.649 E(BOND)=301.199 E(ANGL)=401.186 | | E(IMPR)=123.700 E(VDW )=14.692 E(CDIH)=35.034 E(NOE )=22.748 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1709.534 E(kin)=809.332 temperature=1009.354 | | Etotal =900.202 grad(E)=96.992 E(BOND)=298.853 E(ANGL)=409.172 | | E(IMPR)=129.066 E(VDW )=15.223 E(CDIH)=25.420 E(NOE )=22.467 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1702.916 E(kin)=774.331 temperature=965.703 | | Etotal =928.585 grad(E)=100.414 E(BOND)=334.786 E(ANGL)=409.938 | | E(IMPR)=120.516 E(VDW )=16.231 E(CDIH)=26.152 E(NOE )=20.963 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1738.962 E(kin)=782.197 temperature=975.513 | | Etotal =956.765 grad(E)=105.396 E(BOND)=338.683 E(ANGL)=404.688 | | E(IMPR)=136.187 E(VDW )=17.672 E(CDIH)=28.660 E(NOE )=30.876 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1711.726 E(kin)=796.466 temperature=993.308 | | Etotal =915.260 grad(E)=95.859 E(BOND)=287.276 E(ANGL)=449.611 | | E(IMPR)=119.414 E(VDW )=18.503 E(CDIH)=23.499 E(NOE )=16.956 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1699.397 E(kin)=830.025 temperature=1035.161 | | Etotal =869.372 grad(E)=95.173 E(BOND)=301.863 E(ANGL)=384.158 | | E(IMPR)=120.300 E(VDW )=17.398 E(CDIH)=26.855 E(NOE )=18.799 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1702.118 E(kin)=786.118 temperature=980.403 | | Etotal =916.001 grad(E)=96.239 E(BOND)=323.805 E(ANGL)=401.296 | | E(IMPR)=127.377 E(VDW )=16.798 E(CDIH)=29.039 E(NOE )=17.686 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1699.658 E(kin)=826.131 temperature=1030.305 | | Etotal =873.527 grad(E)=96.335 E(BOND)=297.086 E(ANGL)=424.813 | | E(IMPR)=93.789 E(VDW )=15.316 E(CDIH)=29.508 E(NOE )=13.015 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1708.863 E(kin)=833.975 temperature=1040.087 | | Etotal =874.889 grad(E)=94.819 E(BOND)=262.140 E(ANGL)=426.750 | | E(IMPR)=118.112 E(VDW )=13.679 E(CDIH)=35.035 E(NOE )=19.173 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1715.722 E(kin)=807.154 temperature=1006.638 | | Etotal =908.568 grad(E)=99.068 E(BOND)=307.153 E(ANGL)=390.897 | | E(IMPR)=142.843 E(VDW )=13.966 E(CDIH)=36.556 E(NOE )=17.152 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1712.736 E(kin)=818.299 temperature=1020.537 | | Etotal =894.437 grad(E)=97.235 E(BOND)=269.047 E(ANGL)=430.594 | | E(IMPR)=131.690 E(VDW )=14.688 E(CDIH)=34.195 E(NOE )=14.223 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1713.486 E(kin)=835.431 temperature=1041.904 | | Etotal =878.055 grad(E)=95.778 E(BOND)=289.398 E(ANGL)=397.354 | | E(IMPR)=111.429 E(VDW )=14.827 E(CDIH)=33.336 E(NOE )=31.711 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1704.569 E(kin)=790.527 temperature=985.902 | | Etotal =914.042 grad(E)=95.822 E(BOND)=308.187 E(ANGL)=383.044 | | E(IMPR)=154.793 E(VDW )=14.478 E(CDIH)=33.426 E(NOE )=20.113 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1720.937 E(kin)=793.422 temperature=989.512 | | Etotal =927.515 grad(E)=95.779 E(BOND)=317.508 E(ANGL)=417.567 | | E(IMPR)=122.320 E(VDW )=15.264 E(CDIH)=36.327 E(NOE )=18.529 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1716.166 E(kin)=817.651 temperature=1019.729 | | Etotal =898.515 grad(E)=95.458 E(BOND)=321.195 E(ANGL)=389.511 | | E(IMPR)=108.419 E(VDW )=15.189 E(CDIH)=39.070 E(NOE )=25.130 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1712.422 E(kin)=792.074 temperature=987.831 | | Etotal =920.348 grad(E)=98.740 E(BOND)=294.629 E(ANGL)=442.166 | | E(IMPR)=115.826 E(VDW )=15.113 E(CDIH)=32.208 E(NOE )=20.406 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1711.080 E(kin)=781.808 temperature=975.028 | | Etotal =929.272 grad(E)=97.735 E(BOND)=334.474 E(ANGL)=419.765 | | E(IMPR)=114.077 E(VDW )=14.547 E(CDIH)=31.107 E(NOE )=15.301 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1706.273 E(kin)=758.767 temperature=946.293 | | Etotal =947.506 grad(E)=99.043 E(BOND)=328.708 E(ANGL)=430.861 | | E(IMPR)=126.273 E(VDW )=14.347 E(CDIH)=20.941 E(NOE )=26.375 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1709.671 E(kin)=783.515 temperature=977.157 | | Etotal =926.156 grad(E)=101.601 E(BOND)=351.534 E(ANGL)=396.032 | | E(IMPR)=120.387 E(VDW )=14.300 E(CDIH)=19.740 E(NOE )=24.163 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1694.747 E(kin)=818.558 temperature=1020.860 | | Etotal =876.189 grad(E)=96.752 E(BOND)=281.592 E(ANGL)=406.520 | | E(IMPR)=127.976 E(VDW )=13.954 E(CDIH)=26.940 E(NOE )=19.207 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1719.348 E(kin)=764.738 temperature=953.739 | | Etotal =954.610 grad(E)=100.672 E(BOND)=329.209 E(ANGL)=444.450 | | E(IMPR)=118.533 E(VDW )=14.490 E(CDIH)=32.293 E(NOE )=15.635 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1713.134 E(kin)=799.607 temperature=997.225 | | Etotal =913.527 grad(E)=96.703 E(BOND)=317.534 E(ANGL)=394.180 | | E(IMPR)=129.502 E(VDW )=15.830 E(CDIH)=36.083 E(NOE )=20.397 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1725.462 E(kin)=791.337 temperature=986.912 | | Etotal =934.125 grad(E)=96.626 E(BOND)=296.510 E(ANGL)=444.531 | | E(IMPR)=126.189 E(VDW )=15.924 E(CDIH)=36.863 E(NOE )=14.107 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1735.472 E(kin)=806.130 temperature=1005.361 | | Etotal =929.342 grad(E)=100.034 E(BOND)=336.679 E(ANGL)=414.763 | | E(IMPR)=113.367 E(VDW )=14.699 E(CDIH)=33.952 E(NOE )=15.882 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1717.036 E(kin)=787.330 temperature=981.914 | | Etotal =929.707 grad(E)=99.723 E(BOND)=348.021 E(ANGL)=388.145 | | E(IMPR)=126.528 E(VDW )=14.211 E(CDIH)=31.264 E(NOE )=21.538 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1727.216 E(kin)=818.104 temperature=1020.294 | | Etotal =909.112 grad(E)=97.529 E(BOND)=293.995 E(ANGL)=414.138 | | E(IMPR)=138.034 E(VDW )=15.189 E(CDIH)=34.809 E(NOE )=12.946 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1706.070 E(kin)=749.020 temperature=934.136 | | Etotal =957.050 grad(E)=97.938 E(BOND)=343.707 E(ANGL)=448.927 | | E(IMPR)=111.087 E(VDW )=13.983 E(CDIH)=28.647 E(NOE )=10.699 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1713.447 E(kin)=825.724 temperature=1029.797 | | Etotal =887.723 grad(E)=95.311 E(BOND)=255.207 E(ANGL)=450.866 | | E(IMPR)=123.328 E(VDW )=13.935 E(CDIH)=30.316 E(NOE )=14.071 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1712.689 E(kin)=770.742 temperature=961.227 | | Etotal =941.947 grad(E)=99.083 E(BOND)=296.743 E(ANGL)=467.904 | | E(IMPR)=111.353 E(VDW )=13.806 E(CDIH)=35.289 E(NOE )=16.852 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1699.278 E(kin)=769.184 temperature=959.283 | | Etotal =930.095 grad(E)=98.499 E(BOND)=337.755 E(ANGL)=400.850 | | E(IMPR)=132.668 E(VDW )=13.729 E(CDIH)=27.668 E(NOE )=17.426 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1703.203 E(kin)=770.563 temperature=961.003 | | Etotal =932.641 grad(E)=99.747 E(BOND)=311.636 E(ANGL)=410.389 | | E(IMPR)=133.040 E(VDW )=13.977 E(CDIH)=22.148 E(NOE )=41.450 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1726.467 E(kin)=760.035 temperature=947.874 | | Etotal =966.432 grad(E)=99.004 E(BOND)=343.796 E(ANGL)=407.974 | | E(IMPR)=147.897 E(VDW )=13.618 E(CDIH)=30.492 E(NOE )=22.656 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1722.336 E(kin)=850.324 temperature=1060.477 | | Etotal =872.012 grad(E)=93.714 E(BOND)=301.773 E(ANGL)=395.316 | | E(IMPR)=115.066 E(VDW )=12.745 E(CDIH)=35.359 E(NOE )=11.753 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1730.030 E(kin)=817.857 temperature=1019.987 | | Etotal =912.173 grad(E)=96.384 E(BOND)=329.361 E(ANGL)=388.549 | | E(IMPR)=115.360 E(VDW )=12.436 E(CDIH)=34.220 E(NOE )=32.246 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1709.154 E(kin)=817.371 temperature=1019.380 | | Etotal =891.783 grad(E)=96.937 E(BOND)=303.447 E(ANGL)=412.570 | | E(IMPR)=108.410 E(VDW )=12.869 E(CDIH)=32.522 E(NOE )=21.965 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1703.997 E(kin)=751.021 temperature=936.632 | | Etotal =952.976 grad(E)=98.729 E(BOND)=306.513 E(ANGL)=497.074 | | E(IMPR)=96.512 E(VDW )=13.916 E(CDIH)=32.214 E(NOE )=6.747 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1718.556 E(kin)=771.122 temperature=961.701 | | Etotal =947.434 grad(E)=100.579 E(BOND)=303.072 E(ANGL)=420.374 | | E(IMPR)=153.053 E(VDW )=13.346 E(CDIH)=36.491 E(NOE )=21.097 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1714.347 E(kin)=775.418 temperature=967.058 | | Etotal =938.929 grad(E)=99.757 E(BOND)=300.138 E(ANGL)=445.918 | | E(IMPR)=132.380 E(VDW )=13.164 E(CDIH)=32.355 E(NOE )=14.976 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1707.720 E(kin)=797.628 temperature=994.758 | | Etotal =910.092 grad(E)=99.984 E(BOND)=268.351 E(ANGL)=444.886 | | E(IMPR)=134.878 E(VDW )=14.969 E(CDIH)=38.216 E(NOE )=8.791 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1704.004 E(kin)=809.630 temperature=1009.725 | | Etotal =894.374 grad(E)=99.048 E(BOND)=295.723 E(ANGL)=421.249 | | E(IMPR)=112.383 E(VDW )=14.955 E(CDIH)=31.151 E(NOE )=18.913 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1722.145 E(kin)=788.368 temperature=983.208 | | Etotal =933.778 grad(E)=101.465 E(BOND)=290.681 E(ANGL)=435.728 | | E(IMPR)=138.268 E(VDW )=14.408 E(CDIH)=31.102 E(NOE )=23.591 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1707.365 E(kin)=788.209 temperature=983.010 | | Etotal =919.156 grad(E)=98.169 E(BOND)=321.024 E(ANGL)=436.877 | | E(IMPR)=101.675 E(VDW )=15.849 E(CDIH)=24.482 E(NOE )=19.249 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1716.492 E(kin)=785.753 temperature=979.948 | | Etotal =930.739 grad(E)=100.081 E(BOND)=337.454 E(ANGL)=426.493 | | E(IMPR)=110.994 E(VDW )=16.774 E(CDIH)=26.647 E(NOE )=12.377 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1719.985 E(kin)=787.217 temperature=981.773 | | Etotal =932.768 grad(E)=102.236 E(BOND)=341.371 E(ANGL)=390.470 | | E(IMPR)=139.059 E(VDW )=15.195 E(CDIH)=28.685 E(NOE )=17.988 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1726.913 E(kin)=777.708 temperature=969.914 | | Etotal =949.206 grad(E)=99.351 E(BOND)=340.979 E(ANGL)=442.211 | | E(IMPR)=97.167 E(VDW )=15.195 E(CDIH)=34.173 E(NOE )=19.480 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1735.427 E(kin)=837.919 temperature=1045.006 | | Etotal =897.508 grad(E)=98.876 E(BOND)=285.541 E(ANGL)=428.587 | | E(IMPR)=120.009 E(VDW )=15.913 E(CDIH)=32.670 E(NOE )=14.788 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1701.700 E(kin)=851.767 temperature=1062.277 | | Etotal =849.933 grad(E)=92.558 E(BOND)=287.551 E(ANGL)=407.244 | | E(IMPR)=99.698 E(VDW )=15.212 E(CDIH)=22.496 E(NOE )=17.732 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1706.457 E(kin)=763.845 temperature=952.625 | | Etotal =942.612 grad(E)=99.992 E(BOND)=321.047 E(ANGL)=447.527 | | E(IMPR)=110.243 E(VDW )=14.124 E(CDIH)=25.166 E(NOE )=24.506 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1693.396 E(kin)=787.470 temperature=982.089 | | Etotal =905.926 grad(E)=98.281 E(BOND)=308.802 E(ANGL)=426.742 | | E(IMPR)=105.793 E(VDW )=13.270 E(CDIH)=19.756 E(NOE )=31.564 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1711.532 E(kin)=791.231 temperature=986.780 | | Etotal =920.301 grad(E)=101.772 E(BOND)=295.241 E(ANGL)=417.240 | | E(IMPR)=129.336 E(VDW )=14.026 E(CDIH)=26.243 E(NOE )=38.214 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1728.433 E(kin)=762.367 temperature=950.782 | | Etotal =966.066 grad(E)=99.166 E(BOND)=323.405 E(ANGL)=462.554 | | E(IMPR)=113.184 E(VDW )=14.061 E(CDIH)=32.761 E(NOE )=20.102 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1727.098 E(kin)=807.479 temperature=1007.044 | | Etotal =919.618 grad(E)=100.088 E(BOND)=329.457 E(ANGL)=395.995 | | E(IMPR)=111.192 E(VDW )=15.269 E(CDIH)=37.511 E(NOE )=30.194 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1719.184 E(kin)=834.293 temperature=1040.484 | | Etotal =884.891 grad(E)=96.262 E(BOND)=311.916 E(ANGL)=391.780 | | E(IMPR)=111.517 E(VDW )=15.485 E(CDIH)=31.911 E(NOE )=22.282 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1725.843 E(kin)=830.097 temperature=1035.252 | | Etotal =895.745 grad(E)=101.157 E(BOND)=291.599 E(ANGL)=418.684 | | E(IMPR)=118.430 E(VDW )=17.499 E(CDIH)=32.172 E(NOE )=17.362 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1706.865 E(kin)=850.226 temperature=1060.354 | | Etotal =856.639 grad(E)=100.667 E(BOND)=307.351 E(ANGL)=365.726 | | E(IMPR)=123.030 E(VDW )=17.690 E(CDIH)=26.859 E(NOE )=15.983 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1701.136 E(kin)=787.133 temperature=981.668 | | Etotal =914.004 grad(E)=97.681 E(BOND)=315.054 E(ANGL)=420.479 | | E(IMPR)=116.165 E(VDW )=18.404 E(CDIH)=25.168 E(NOE )=18.733 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1712.992 E(kin)=757.970 temperature=945.299 | | Etotal =955.022 grad(E)=100.714 E(BOND)=363.920 E(ANGL)=430.442 | | E(IMPR)=97.434 E(VDW )=19.271 E(CDIH)=24.293 E(NOE )=19.661 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1714.275 E(kin)=819.006 temperature=1021.419 | | Etotal =895.269 grad(E)=95.513 E(BOND)=302.859 E(ANGL)=417.377 | | E(IMPR)=105.589 E(VDW )=19.817 E(CDIH)=26.901 E(NOE )=22.725 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1714.312 E(kin)=811.193 temperature=1011.675 | | Etotal =903.119 grad(E)=97.177 E(BOND)=331.459 E(ANGL)=417.800 | | E(IMPR)=85.689 E(VDW )=18.826 E(CDIH)=27.644 E(NOE )=21.700 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1735.201 E(kin)=751.690 temperature=937.466 | | Etotal =983.511 grad(E)=103.396 E(BOND)=357.710 E(ANGL)=429.863 | | E(IMPR)=122.991 E(VDW )=19.234 E(CDIH)=28.653 E(NOE )=25.060 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1721.118 E(kin)=792.970 temperature=988.949 | | Etotal =928.148 grad(E)=95.057 E(BOND)=316.651 E(ANGL)=446.977 | | E(IMPR)=95.328 E(VDW )=19.275 E(CDIH)=31.250 E(NOE )=18.667 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1717.470 E(kin)=800.950 temperature=998.901 | | Etotal =916.519 grad(E)=98.241 E(BOND)=298.687 E(ANGL)=450.554 | | E(IMPR)=101.258 E(VDW )=19.976 E(CDIH)=29.118 E(NOE )=16.926 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1728.212 E(kin)=832.790 temperature=1038.609 | | Etotal =895.422 grad(E)=100.020 E(BOND)=317.215 E(ANGL)=369.746 | | E(IMPR)=129.422 E(VDW )=22.859 E(CDIH)=31.409 E(NOE )=24.770 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1722.921 E(kin)=803.532 temperature=1002.121 | | Etotal =919.389 grad(E)=100.537 E(BOND)=309.849 E(ANGL)=417.433 | | E(IMPR)=111.737 E(VDW )=22.160 E(CDIH)=29.902 E(NOE )=28.307 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1754.858 E(kin)=797.718 temperature=994.869 | | Etotal =957.141 grad(E)=98.663 E(BOND)=303.332 E(ANGL)=434.243 | | E(IMPR)=145.009 E(VDW )=22.268 E(CDIH)=30.214 E(NOE )=22.073 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1758.690 E(kin)=802.938 temperature=1001.380 | | Etotal =955.752 grad(E)=102.495 E(BOND)=331.282 E(ANGL)=448.215 | | E(IMPR)=101.558 E(VDW )=23.201 E(CDIH)=29.273 E(NOE )=22.223 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1735.437 E(kin)=799.799 temperature=997.466 | | Etotal =935.638 grad(E)=102.545 E(BOND)=334.398 E(ANGL)=438.334 | | E(IMPR)=95.871 E(VDW )=21.881 E(CDIH)=24.447 E(NOE )=20.707 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1711.020 E(kin)=792.579 temperature=988.461 | | Etotal =918.441 grad(E)=98.323 E(BOND)=323.995 E(ANGL)=416.170 | | E(IMPR)=110.227 E(VDW )=22.006 E(CDIH)=25.392 E(NOE )=20.651 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1720.220 E(kin)=819.382 temperature=1021.888 | | Etotal =900.837 grad(E)=99.901 E(BOND)=286.195 E(ANGL)=437.282 | | E(IMPR)=103.096 E(VDW )=20.603 E(CDIH)=34.910 E(NOE )=18.751 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1719.863 E(kin)=835.219 temperature=1041.639 | | Etotal =884.644 grad(E)=97.026 E(BOND)=344.756 E(ANGL)=372.887 | | E(IMPR)=93.227 E(VDW )=21.182 E(CDIH)=35.528 E(NOE )=17.063 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1712.401 E(kin)=802.674 temperature=1001.051 | | Etotal =909.727 grad(E)=97.177 E(BOND)=287.588 E(ANGL)=463.206 | | E(IMPR)=93.916 E(VDW )=21.706 E(CDIH)=28.053 E(NOE )=15.259 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1707.077 E(kin)=760.627 temperature=948.613 | | Etotal =946.450 grad(E)=101.655 E(BOND)=340.312 E(ANGL)=432.781 | | E(IMPR)=101.537 E(VDW )=22.301 E(CDIH)=31.163 E(NOE )=18.355 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1721.652 E(kin)=821.437 temperature=1024.451 | | Etotal =900.214 grad(E)=100.261 E(BOND)=332.912 E(ANGL)=391.876 | | E(IMPR)=95.545 E(VDW )=21.741 E(CDIH)=35.543 E(NOE )=22.599 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1707.083 E(kin)=791.416 temperature=987.010 | | Etotal =915.667 grad(E)=98.233 E(BOND)=286.196 E(ANGL)=445.005 | | E(IMPR)=104.847 E(VDW )=23.237 E(CDIH)=28.385 E(NOE )=27.996 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1706.783 E(kin)=829.965 temperature=1035.086 | | Etotal =876.819 grad(E)=98.107 E(BOND)=290.519 E(ANGL)=394.540 | | E(IMPR)=115.847 E(VDW )=25.226 E(CDIH)=31.177 E(NOE )=19.510 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1710.716 E(kin)=804.179 temperature=1002.927 | | Etotal =906.537 grad(E)=96.153 E(BOND)=327.734 E(ANGL)=403.364 | | E(IMPR)=104.951 E(VDW )=25.897 E(CDIH)=32.035 E(NOE )=12.556 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1718.869 E(kin)=836.463 temperature=1043.190 | | Etotal =882.406 grad(E)=94.897 E(BOND)=297.382 E(ANGL)=396.504 | | E(IMPR)=114.974 E(VDW )=27.002 E(CDIH)=31.410 E(NOE )=15.134 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1722.271 E(kin)=785.970 temperature=980.219 | | Etotal =936.301 grad(E)=99.383 E(BOND)=279.608 E(ANGL)=463.938 | | E(IMPR)=116.786 E(VDW )=25.052 E(CDIH)=30.429 E(NOE )=20.488 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1736.170 E(kin)=816.554 temperature=1018.361 | | Etotal =919.616 grad(E)=97.891 E(BOND)=321.068 E(ANGL)=413.445 | | E(IMPR)=106.583 E(VDW )=22.327 E(CDIH)=28.281 E(NOE )=27.912 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1729.445 E(kin)=790.004 temperature=985.249 | | Etotal =939.442 grad(E)=98.387 E(BOND)=279.478 E(ANGL)=449.768 | | E(IMPR)=116.100 E(VDW )=20.111 E(CDIH)=29.128 E(NOE )=44.856 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1711.509 E(kin)=786.499 temperature=980.878 | | Etotal =925.010 grad(E)=99.720 E(BOND)=290.416 E(ANGL)=475.192 | | E(IMPR)=97.922 E(VDW )=18.867 E(CDIH)=22.869 E(NOE )=19.744 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1715.102 E(kin)=780.855 temperature=973.840 | | Etotal =934.246 grad(E)=102.149 E(BOND)=304.444 E(ANGL)=453.748 | | E(IMPR)=107.118 E(VDW )=17.168 E(CDIH)=27.807 E(NOE )=23.961 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1705.634 E(kin)=757.445 temperature=944.643 | | Etotal =948.189 grad(E)=99.569 E(BOND)=309.606 E(ANGL)=443.771 | | E(IMPR)=129.238 E(VDW )=15.852 E(CDIH)=35.558 E(NOE )=14.164 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1694.438 E(kin)=831.317 temperature=1036.773 | | Etotal =863.121 grad(E)=97.506 E(BOND)=259.590 E(ANGL)=421.073 | | E(IMPR)=114.210 E(VDW )=16.707 E(CDIH)=35.860 E(NOE )=15.680 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1695.565 E(kin)=823.602 temperature=1027.151 | | Etotal =871.963 grad(E)=96.681 E(BOND)=285.450 E(ANGL)=414.930 | | E(IMPR)=116.169 E(VDW )=16.061 E(CDIH)=27.453 E(NOE )=11.901 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1674.111 E(kin)=817.799 temperature=1019.913 | | Etotal =856.312 grad(E)=96.923 E(BOND)=274.505 E(ANGL)=411.335 | | E(IMPR)=105.111 E(VDW )=15.024 E(CDIH)=26.721 E(NOE )=23.615 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1702.259 E(kin)=785.761 temperature=979.957 | | Etotal =916.499 grad(E)=99.894 E(BOND)=333.224 E(ANGL)=392.420 | | E(IMPR)=119.976 E(VDW )=15.917 E(CDIH)=32.899 E(NOE )=22.063 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1704.102 E(kin)=827.050 temperature=1031.451 | | Etotal =877.051 grad(E)=101.556 E(BOND)=287.430 E(ANGL)=397.879 | | E(IMPR)=117.022 E(VDW )=17.983 E(CDIH)=33.929 E(NOE )=22.807 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1714.096 E(kin)=815.618 temperature=1017.193 | | Etotal =898.478 grad(E)=98.598 E(BOND)=295.222 E(ANGL)=414.458 | | E(IMPR)=122.695 E(VDW )=19.118 E(CDIH)=33.667 E(NOE )=13.319 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1717.615 E(kin)=823.359 temperature=1026.848 | | Etotal =894.257 grad(E)=100.315 E(BOND)=299.531 E(ANGL)=387.642 | | E(IMPR)=136.349 E(VDW )=19.315 E(CDIH)=33.249 E(NOE )=18.171 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1720.689 E(kin)=748.541 temperature=933.538 | | Etotal =972.149 grad(E)=104.619 E(BOND)=358.878 E(ANGL)=424.398 | | E(IMPR)=115.980 E(VDW )=18.888 E(CDIH)=39.810 E(NOE )=14.194 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1710.857 E(kin)=805.307 temperature=1004.334 | | Etotal =905.550 grad(E)=98.147 E(BOND)=307.604 E(ANGL)=410.945 | | E(IMPR)=107.965 E(VDW )=18.131 E(CDIH)=39.190 E(NOE )=21.716 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1699.054 E(kin)=771.769 temperature=962.507 | | Etotal =927.285 grad(E)=99.341 E(BOND)=286.371 E(ANGL)=443.675 | | E(IMPR)=117.855 E(VDW )=19.099 E(CDIH)=33.542 E(NOE )=26.744 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1692.536 E(kin)=820.828 temperature=1023.691 | | Etotal =871.708 grad(E)=99.779 E(BOND)=300.522 E(ANGL)=406.453 | | E(IMPR)=111.680 E(VDW )=18.119 E(CDIH)=24.034 E(NOE )=10.901 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1698.530 E(kin)=811.993 temperature=1012.672 | | Etotal =886.537 grad(E)=97.674 E(BOND)=314.422 E(ANGL)=412.979 | | E(IMPR)=91.422 E(VDW )=17.574 E(CDIH)=27.961 E(NOE )=22.179 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1695.522 E(kin)=824.369 temperature=1028.107 | | Etotal =871.153 grad(E)=96.475 E(BOND)=301.742 E(ANGL)=387.463 | | E(IMPR)=114.891 E(VDW )=19.412 E(CDIH)=28.958 E(NOE )=18.688 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1701.540 E(kin)=800.770 temperature=998.676 | | Etotal =900.770 grad(E)=94.388 E(BOND)=304.347 E(ANGL)=432.843 | | E(IMPR)=95.232 E(VDW )=18.942 E(CDIH)=36.295 E(NOE )=13.110 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1711.561 E(kin)=836.194 temperature=1042.855 | | Etotal =875.367 grad(E)=89.068 E(BOND)=289.148 E(ANGL)=388.384 | | E(IMPR)=112.073 E(VDW )=17.937 E(CDIH)=35.828 E(NOE )=31.997 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1742.641 E(kin)=789.846 temperature=985.053 | | Etotal =952.794 grad(E)=99.589 E(BOND)=328.136 E(ANGL)=435.240 | | E(IMPR)=111.162 E(VDW )=16.228 E(CDIH)=37.432 E(NOE )=24.596 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1722.051 E(kin)=794.051 temperature=990.296 | | Etotal =928.000 grad(E)=100.292 E(BOND)=326.686 E(ANGL)=421.127 | | E(IMPR)=99.933 E(VDW )=16.123 E(CDIH)=44.992 E(NOE )=19.140 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1730.965 E(kin)=846.788 temperature=1056.067 | | Etotal =884.177 grad(E)=98.322 E(BOND)=297.430 E(ANGL)=395.267 | | E(IMPR)=118.466 E(VDW )=14.951 E(CDIH)=40.359 E(NOE )=17.704 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1705.706 E(kin)=805.737 temperature=1004.871 | | Etotal =899.969 grad(E)=96.536 E(BOND)=301.286 E(ANGL)=411.817 | | E(IMPR)=111.668 E(VDW )=15.875 E(CDIH)=36.082 E(NOE )=23.240 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1704.609 E(kin)=773.598 temperature=964.789 | | Etotal =931.011 grad(E)=98.294 E(BOND)=269.189 E(ANGL)=487.140 | | E(IMPR)=102.405 E(VDW )=16.143 E(CDIH)=38.151 E(NOE )=17.983 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1739.671 E(kin)=781.863 temperature=975.097 | | Etotal =957.808 grad(E)=101.058 E(BOND)=310.620 E(ANGL)=422.353 | | E(IMPR)=143.881 E(VDW )=18.306 E(CDIH)=33.300 E(NOE )=29.349 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1734.034 E(kin)=808.765 temperature=1008.648 | | Etotal =925.269 grad(E)=95.336 E(BOND)=257.807 E(ANGL)=458.067 | | E(IMPR)=130.832 E(VDW )=18.458 E(CDIH)=40.914 E(NOE )=19.191 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1735.844 E(kin)=827.717 temperature=1032.283 | | Etotal =908.127 grad(E)=99.797 E(BOND)=337.090 E(ANGL)=378.926 | | E(IMPR)=120.266 E(VDW )=16.414 E(CDIH)=39.650 E(NOE )=15.781 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1722.172 E(kin)=777.190 temperature=969.268 | | Etotal =944.982 grad(E)=101.270 E(BOND)=303.727 E(ANGL)=451.476 | | E(IMPR)=115.424 E(VDW )=15.707 E(CDIH)=42.175 E(NOE )=16.473 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1733.629 E(kin)=809.123 temperature=1009.094 | | Etotal =924.506 grad(E)=98.840 E(BOND)=351.454 E(ANGL)=388.565 | | E(IMPR)=108.252 E(VDW )=15.333 E(CDIH)=40.580 E(NOE )=20.321 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1740.973 E(kin)=816.410 temperature=1018.181 | | Etotal =924.564 grad(E)=103.913 E(BOND)=285.576 E(ANGL)=436.988 | | E(IMPR)=116.709 E(VDW )=13.983 E(CDIH)=44.454 E(NOE )=26.853 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1730.404 E(kin)=800.108 temperature=997.850 | | Etotal =930.296 grad(E)=101.575 E(BOND)=311.661 E(ANGL)=418.765 | | E(IMPR)=121.884 E(VDW )=14.013 E(CDIH)=41.896 E(NOE )=22.076 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1711.662 E(kin)=795.440 temperature=992.029 | | Etotal =916.222 grad(E)=98.510 E(BOND)=298.793 E(ANGL)=434.799 | | E(IMPR)=104.173 E(VDW )=15.001 E(CDIH)=38.617 E(NOE )=24.839 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3194.198 E(kin)=799.701 temperature=997.343 | | Etotal =2394.497 grad(E)=125.697 E(BOND)=289.207 E(ANGL)=451.887 | | E(IMPR)=107.475 E(VDW )=9.707 E(CDIH)=1514.248 E(NOE )=21.973 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1509.415 E(kin)=781.827 temperature=975.051 | | Etotal =727.588 grad(E)=70.645 E(BOND)=205.950 E(ANGL)=318.535 | | E(IMPR)=74.988 E(VDW )=17.226 E(CDIH)=64.569 E(NOE )=46.319 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02637 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1515.556 E(kin)=781.827 temperature=975.051 | | Etotal =733.729 grad(E)=70.649 E(BOND)=205.950 E(ANGL)=318.535 | | E(IMPR)=74.988 E(VDW )=23.367 E(CDIH)=64.569 E(NOE )=46.319 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1446.186 E(kin)=727.595 temperature=907.416 | | Etotal =718.591 grad(E)=72.946 E(BOND)=212.670 E(ANGL)=295.811 | | E(IMPR)=91.032 E(VDW )=22.766 E(CDIH)=25.219 E(NOE )=71.094 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00824 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1454.341 E(kin)=727.595 temperature=907.416 | | Etotal =726.747 grad(E)=72.952 E(BOND)=212.670 E(ANGL)=295.811 | | E(IMPR)=91.032 E(VDW )=30.922 E(CDIH)=25.219 E(NOE )=71.094 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1422.369 E(kin)=669.483 temperature=834.942 | | Etotal =752.886 grad(E)=76.283 E(BOND)=203.295 E(ANGL)=336.142 | | E(IMPR)=81.784 E(VDW )=16.808 E(CDIH)=55.178 E(NOE )=59.679 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982285 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1427.762 E(kin)=669.483 temperature=834.942 | | Etotal =758.279 grad(E)=76.283 E(BOND)=203.295 E(ANGL)=336.142 | | E(IMPR)=81.784 E(VDW )=22.201 E(CDIH)=55.178 E(NOE )=59.679 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1352.291 E(kin)=616.749 temperature=769.175 | | Etotal =735.542 grad(E)=77.725 E(BOND)=201.545 E(ANGL)=322.415 | | E(IMPR)=69.229 E(VDW )=19.838 E(CDIH)=34.206 E(NOE )=88.309 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961469 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1358.726 E(kin)=616.749 temperature=769.175 | | Etotal =741.977 grad(E)=77.724 E(BOND)=201.545 E(ANGL)=322.415 | | E(IMPR)=69.229 E(VDW )=26.273 E(CDIH)=34.206 E(NOE )=88.309 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1324.600 E(kin)=619.087 temperature=772.091 | | Etotal =705.513 grad(E)=73.478 E(BOND)=196.749 E(ANGL)=293.927 | | E(IMPR)=94.193 E(VDW )=30.164 E(CDIH)=34.999 E(NOE )=55.480 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02946 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1334.677 E(kin)=619.087 temperature=772.091 | | Etotal =715.590 grad(E)=73.481 E(BOND)=196.749 E(ANGL)=293.927 | | E(IMPR)=94.193 E(VDW )=40.241 E(CDIH)=34.999 E(NOE )=55.480 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1228.660 E(kin)=537.789 temperature=670.700 | | Etotal =690.871 grad(E)=73.200 E(BOND)=188.117 E(ANGL)=295.531 | | E(IMPR)=71.122 E(VDW )=34.500 E(CDIH)=37.879 E(NOE )=63.722 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958143 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1239.963 E(kin)=537.789 temperature=670.700 | | Etotal =702.175 grad(E)=73.202 E(BOND)=188.117 E(ANGL)=295.531 | | E(IMPR)=71.122 E(VDW )=45.803 E(CDIH)=37.879 E(NOE )=63.722 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1166.230 E(kin)=530.871 temperature=662.074 | | Etotal =635.358 grad(E)=71.373 E(BOND)=169.704 E(ANGL)=267.823 | | E(IMPR)=86.394 E(VDW )=26.544 E(CDIH)=30.048 E(NOE )=54.845 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01857 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1173.942 E(kin)=530.871 temperature=662.074 | | Etotal =643.070 grad(E)=71.376 E(BOND)=169.704 E(ANGL)=267.823 | | E(IMPR)=86.394 E(VDW )=34.256 E(CDIH)=30.048 E(NOE )=54.845 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1087.635 E(kin)=483.572 temperature=603.085 | | Etotal =604.062 grad(E)=72.417 E(BOND)=182.241 E(ANGL)=231.993 | | E(IMPR)=56.201 E(VDW )=30.625 E(CDIH)=16.392 E(NOE )=86.609 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00514 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1095.927 E(kin)=483.572 temperature=603.085 | | Etotal =612.354 grad(E)=72.437 E(BOND)=182.241 E(ANGL)=231.993 | | E(IMPR)=56.201 E(VDW )=38.917 E(CDIH)=16.392 E(NOE )=86.609 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1029.113 E(kin)=479.942 temperature=598.557 | | Etotal =549.171 grad(E)=68.566 E(BOND)=131.726 E(ANGL)=235.810 | | E(IMPR)=55.979 E(VDW )=31.874 E(CDIH)=20.083 E(NOE )=73.699 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08829 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1037.447 E(kin)=479.942 temperature=598.557 | | Etotal =557.505 grad(E)=68.574 E(BOND)=131.726 E(ANGL)=235.810 | | E(IMPR)=55.979 E(VDW )=40.208 E(CDIH)=20.083 E(NOE )=73.699 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=922.419 E(kin)=390.382 temperature=486.863 | | Etotal =532.037 grad(E)=65.506 E(BOND)=144.179 E(ANGL)=205.906 | | E(IMPR)=71.538 E(VDW )=26.342 E(CDIH)=22.111 E(NOE )=61.962 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973725 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=927.894 E(kin)=390.382 temperature=486.863 | | Etotal =537.512 grad(E)=65.523 E(BOND)=144.179 E(ANGL)=205.906 | | E(IMPR)=71.538 E(VDW )=31.817 E(CDIH)=22.111 E(NOE )=61.962 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=865.372 E(kin)=364.459 temperature=454.533 | | Etotal =500.913 grad(E)=65.978 E(BOND)=110.144 E(ANGL)=206.577 | | E(IMPR)=66.100 E(VDW )=35.937 E(CDIH)=16.943 E(NOE )=65.213 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01007 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=873.653 E(kin)=364.459 temperature=454.533 | | Etotal =509.194 grad(E)=65.967 E(BOND)=110.144 E(ANGL)=206.577 | | E(IMPR)=66.100 E(VDW )=44.217 E(CDIH)=16.943 E(NOE )=65.213 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=774.461 E(kin)=313.635 temperature=391.149 | | Etotal =460.826 grad(E)=60.572 E(BOND)=108.864 E(ANGL)=191.002 | | E(IMPR)=38.341 E(VDW )=27.584 E(CDIH)=19.629 E(NOE )=75.404 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977872 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=779.496 E(kin)=313.635 temperature=391.149 | | Etotal =465.860 grad(E)=60.595 E(BOND)=108.864 E(ANGL)=191.002 | | E(IMPR)=38.341 E(VDW )=32.619 E(CDIH)=19.629 E(NOE )=75.404 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=689.646 E(kin)=275.755 temperature=343.906 | | Etotal =413.891 grad(E)=57.859 E(BOND)=113.089 E(ANGL)=162.107 | | E(IMPR)=32.157 E(VDW )=26.529 E(CDIH)=18.093 E(NOE )=61.916 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982589 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=694.108 E(kin)=275.755 temperature=343.906 | | Etotal =418.353 grad(E)=57.853 E(BOND)=113.089 E(ANGL)=162.107 | | E(IMPR)=32.157 E(VDW )=30.991 E(CDIH)=18.093 E(NOE )=61.916 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=604.300 E(kin)=239.109 temperature=298.203 | | Etotal =365.191 grad(E)=55.036 E(BOND)=86.339 E(ANGL)=143.934 | | E(IMPR)=34.865 E(VDW )=22.173 E(CDIH)=17.924 E(NOE )=59.957 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994011 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=606.495 E(kin)=239.109 temperature=298.203 | | Etotal =367.386 grad(E)=55.101 E(BOND)=86.339 E(ANGL)=143.934 | | E(IMPR)=34.865 E(VDW )=24.368 E(CDIH)=17.924 E(NOE )=59.957 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=527.746 E(kin)=198.956 temperature=248.126 | | Etotal =328.791 grad(E)=50.052 E(BOND)=78.344 E(ANGL)=122.198 | | E(IMPR)=28.317 E(VDW )=12.536 E(CDIH)=18.830 E(NOE )=68.566 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992506 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=527.048 E(kin)=198.956 temperature=248.126 | | Etotal =328.092 grad(E)=50.049 E(BOND)=78.344 E(ANGL)=122.198 | | E(IMPR)=28.317 E(VDW )=11.838 E(CDIH)=18.830 E(NOE )=68.566 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=445.136 E(kin)=157.710 temperature=196.687 | | Etotal =287.426 grad(E)=46.405 E(BOND)=63.483 E(ANGL)=104.347 | | E(IMPR)=25.736 E(VDW )=10.035 E(CDIH)=17.262 E(NOE )=66.564 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983437 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=443.458 E(kin)=157.710 temperature=196.687 | | Etotal =285.748 grad(E)=46.407 E(BOND)=63.483 E(ANGL)=104.347 | | E(IMPR)=25.736 E(VDW )=8.357 E(CDIH)=17.262 E(NOE )=66.564 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=351.195 E(kin)=123.785 temperature=154.378 | | Etotal =227.410 grad(E)=39.214 E(BOND)=47.211 E(ANGL)=71.164 | | E(IMPR)=19.426 E(VDW )=4.418 E(CDIH)=17.727 E(NOE )=67.464 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02919 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=350.216 E(kin)=123.785 temperature=154.378 | | Etotal =226.431 grad(E)=39.217 E(BOND)=47.211 E(ANGL)=71.164 | | E(IMPR)=19.426 E(VDW )=3.440 E(CDIH)=17.727 E(NOE )=67.464 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=270.754 E(kin)=81.275 temperature=101.362 | | Etotal =189.479 grad(E)=33.441 E(BOND)=34.124 E(ANGL)=53.838 | | E(IMPR)=15.327 E(VDW )=3.273 E(CDIH)=12.055 E(NOE )=70.861 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01362 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =137.142 grad(E)=3.126 E(BOND)=5.546 E(ANGL)=20.377 | | E(IMPR)=3.361 E(VDW )=26.477 E(CDIH)=11.596 E(NOE )=69.785 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =132.378 grad(E)=1.923 E(BOND)=5.889 E(ANGL)=20.397 | | E(IMPR)=3.100 E(VDW )=22.277 E(CDIH)=11.411 E(NOE )=69.305 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =129.990 grad(E)=1.454 E(BOND)=5.465 E(ANGL)=20.145 | | E(IMPR)=3.015 E(VDW )=20.049 E(CDIH)=11.990 E(NOE )=69.325 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =127.726 grad(E)=1.317 E(BOND)=5.054 E(ANGL)=19.709 | | E(IMPR)=3.214 E(VDW )=18.834 E(CDIH)=12.505 E(NOE )=68.410 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =125.979 grad(E)=1.667 E(BOND)=5.010 E(ANGL)=18.783 | | E(IMPR)=3.185 E(VDW )=18.035 E(CDIH)=12.506 E(NOE )=68.460 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =123.926 grad(E)=1.445 E(BOND)=5.294 E(ANGL)=18.303 | | E(IMPR)=3.200 E(VDW )=16.175 E(CDIH)=12.386 E(NOE )=68.568 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =122.587 grad(E)=1.383 E(BOND)=5.038 E(ANGL)=18.056 | | E(IMPR)=3.155 E(VDW )=14.953 E(CDIH)=12.417 E(NOE )=68.967 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =121.318 grad(E)=0.962 E(BOND)=4.899 E(ANGL)=17.494 | | E(IMPR)=2.984 E(VDW )=14.202 E(CDIH)=12.438 E(NOE )=69.301 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =120.416 grad(E)=0.927 E(BOND)=4.408 E(ANGL)=16.981 | | E(IMPR)=2.872 E(VDW )=13.477 E(CDIH)=12.274 E(NOE )=70.404 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =119.575 grad(E)=1.068 E(BOND)=4.318 E(ANGL)=16.799 | | E(IMPR)=2.680 E(VDW )=12.691 E(CDIH)=11.850 E(NOE )=71.237 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =118.814 grad(E)=0.935 E(BOND)=4.505 E(ANGL)=16.629 | | E(IMPR)=2.675 E(VDW )=12.187 E(CDIH)=11.737 E(NOE )=71.082 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =118.319 grad(E)=0.813 E(BOND)=4.436 E(ANGL)=16.558 | | E(IMPR)=2.698 E(VDW )=11.930 E(CDIH)=11.909 E(NOE )=70.787 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =117.932 grad(E)=0.617 E(BOND)=4.378 E(ANGL)=16.743 | | E(IMPR)=2.678 E(VDW )=11.965 E(CDIH)=11.814 E(NOE )=70.355 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =117.669 grad(E)=0.427 E(BOND)=4.448 E(ANGL)=16.715 | | E(IMPR)=2.547 E(VDW )=11.795 E(CDIH)=11.724 E(NOE )=70.440 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =117.483 grad(E)=0.505 E(BOND)=4.394 E(ANGL)=16.674 | | E(IMPR)=2.559 E(VDW )=11.506 E(CDIH)=11.656 E(NOE )=70.695 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =117.284 grad(E)=0.487 E(BOND)=4.322 E(ANGL)=16.524 | | E(IMPR)=2.485 E(VDW )=11.396 E(CDIH)=11.495 E(NOE )=71.061 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =117.147 grad(E)=0.336 E(BOND)=4.391 E(ANGL)=16.426 | | E(IMPR)=2.513 E(VDW )=11.316 E(CDIH)=11.518 E(NOE )=70.984 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =117.059 grad(E)=0.244 E(BOND)=4.460 E(ANGL)=16.385 | | E(IMPR)=2.496 E(VDW )=11.306 E(CDIH)=11.818 E(NOE )=70.595 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0001 ----------------------- | Etotal =116.981 grad(E)=0.314 E(BOND)=4.458 E(ANGL)=16.413 | | E(IMPR)=2.454 E(VDW )=11.240 E(CDIH)=11.860 E(NOE )=70.554 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =116.887 grad(E)=0.343 E(BOND)=4.433 E(ANGL)=16.410 | | E(IMPR)=2.474 E(VDW )=11.222 E(CDIH)=11.639 E(NOE )=70.710 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =116.802 grad(E)=0.299 E(BOND)=4.432 E(ANGL)=16.284 | | E(IMPR)=2.435 E(VDW )=11.132 E(CDIH)=11.645 E(NOE )=70.875 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =116.727 grad(E)=0.335 E(BOND)=4.345 E(ANGL)=16.292 | | E(IMPR)=2.461 E(VDW )=11.110 E(CDIH)=11.710 E(NOE )=70.810 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =116.690 grad(E)=0.204 E(BOND)=4.313 E(ANGL)=16.344 | | E(IMPR)=2.432 E(VDW )=11.072 E(CDIH)=11.725 E(NOE )=70.803 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =116.663 grad(E)=0.174 E(BOND)=4.328 E(ANGL)=16.371 | | E(IMPR)=2.450 E(VDW )=11.053 E(CDIH)=11.822 E(NOE )=70.638 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =116.628 grad(E)=0.191 E(BOND)=4.415 E(ANGL)=16.382 | | E(IMPR)=2.458 E(VDW )=10.988 E(CDIH)=11.922 E(NOE )=70.462 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =116.590 grad(E)=0.159 E(BOND)=4.366 E(ANGL)=16.351 | | E(IMPR)=2.453 E(VDW )=11.049 E(CDIH)=11.914 E(NOE )=70.457 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =116.553 grad(E)=0.209 E(BOND)=4.396 E(ANGL)=16.348 | | E(IMPR)=2.466 E(VDW )=11.051 E(CDIH)=12.012 E(NOE )=70.279 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =116.516 grad(E)=0.168 E(BOND)=4.383 E(ANGL)=16.281 | | E(IMPR)=2.467 E(VDW )=11.089 E(CDIH)=12.097 E(NOE )=70.198 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0001 ----------------------- | Etotal =116.482 grad(E)=0.211 E(BOND)=4.401 E(ANGL)=16.325 | | E(IMPR)=2.480 E(VDW )=11.058 E(CDIH)=12.052 E(NOE )=70.166 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =116.443 grad(E)=0.308 E(BOND)=4.383 E(ANGL)=16.354 | | E(IMPR)=2.439 E(VDW )=11.032 E(CDIH)=12.063 E(NOE )=70.172 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =116.405 grad(E)=0.226 E(BOND)=4.468 E(ANGL)=16.429 | | E(IMPR)=2.455 E(VDW )=10.972 E(CDIH)=12.157 E(NOE )=69.925 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =116.350 grad(E)=0.256 E(BOND)=4.498 E(ANGL)=16.480 | | E(IMPR)=2.465 E(VDW )=10.930 E(CDIH)=12.205 E(NOE )=69.772 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =116.309 grad(E)=0.212 E(BOND)=4.460 E(ANGL)=16.453 | | E(IMPR)=2.455 E(VDW )=10.870 E(CDIH)=12.112 E(NOE )=69.959 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =116.272 grad(E)=0.170 E(BOND)=4.416 E(ANGL)=16.388 | | E(IMPR)=2.444 E(VDW )=10.884 E(CDIH)=12.066 E(NOE )=70.074 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =116.240 grad(E)=0.209 E(BOND)=4.346 E(ANGL)=16.328 | | E(IMPR)=2.450 E(VDW )=10.871 E(CDIH)=12.137 E(NOE )=70.108 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =116.201 grad(E)=0.225 E(BOND)=4.362 E(ANGL)=16.239 | | E(IMPR)=2.408 E(VDW )=10.877 E(CDIH)=12.091 E(NOE )=70.224 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =116.159 grad(E)=0.242 E(BOND)=4.423 E(ANGL)=16.200 | | E(IMPR)=2.405 E(VDW )=10.824 E(CDIH)=12.021 E(NOE )=70.286 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =116.088 grad(E)=0.276 E(BOND)=4.464 E(ANGL)=16.299 | | E(IMPR)=2.397 E(VDW )=10.665 E(CDIH)=12.179 E(NOE )=70.085 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =116.034 grad(E)=0.209 E(BOND)=4.513 E(ANGL)=16.287 | | E(IMPR)=2.417 E(VDW )=10.605 E(CDIH)=12.301 E(NOE )=69.911 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =115.988 grad(E)=0.227 E(BOND)=4.397 E(ANGL)=16.318 | | E(IMPR)=2.408 E(VDW )=10.558 E(CDIH)=12.365 E(NOE )=69.943 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 40 ========== set-i-atoms 5 ILE HN set-j-atoms 5 ILE HB R = 3.353 NOE= 2.80 (- 1.00/+ 0.00) Delta= -0.553 E(NOE)= 15.151 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.173 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.173 E(NOE)= 46.129 NOEPRI: RMS diff. = 0.094, #(violat.> 0.5)= 2 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.094, #(viol.> 0.5)= 2 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.935172E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 2.00000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -52.468 Energy= 0.018 C= 1.000 Equil= -70.065 Delta= -7.597 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 162.804 Energy= 0.009 C= 1.000 Equil= 147.356 Delta= -5.448 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.195 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.567 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 2.908 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.90804 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.402046E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.465 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.464766 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.332 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.332474 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_40.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_40.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 41.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.205495499E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.16173 0.11934 -0.09821 ang. mom. [amu A/ps] : 11790.72566 8728.29311 774.99450 kin. ener. [Kcal/mol] : 1.60871 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1569.085 E(kin)=789.557 temperature=984.692 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1915.194 E(kin)=789.807 temperature=985.004 | | Etotal =1125.387 grad(E)=57.121 E(BOND)=213.006 E(ANGL)=389.716 | | E(IMPR)=72.163 E(VDW )=11.352 E(CDIH)=141.749 E(NOE )=297.401 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1783.029 E(kin)=823.940 temperature=1027.572 | | Etotal =959.089 grad(E)=54.399 E(BOND)=207.720 E(ANGL)=314.711 | | E(IMPR)=79.066 E(VDW )=14.421 E(CDIH)=98.550 E(NOE )=244.621 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1730.577 E(kin)=784.413 temperature=978.276 | | Etotal =946.164 grad(E)=55.303 E(BOND)=182.647 E(ANGL)=377.701 | | E(IMPR)=110.568 E(VDW )=17.310 E(CDIH)=77.376 E(NOE )=180.563 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1683.645 E(kin)=828.213 temperature=1032.902 | | Etotal =855.432 grad(E)=53.694 E(BOND)=176.103 E(ANGL)=299.201 | | E(IMPR)=92.813 E(VDW )=20.501 E(CDIH)=93.641 E(NOE )=173.172 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1697.885 E(kin)=787.235 temperature=981.796 | | Etotal =910.650 grad(E)=53.820 E(BOND)=194.474 E(ANGL)=368.578 | | E(IMPR)=78.293 E(VDW )=22.166 E(CDIH)=89.053 E(NOE )=158.086 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1652.079 E(kin)=810.680 temperature=1011.036 | | Etotal =841.399 grad(E)=50.338 E(BOND)=170.602 E(ANGL)=342.158 | | E(IMPR)=80.691 E(VDW )=23.731 E(CDIH)=78.334 E(NOE )=145.882 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1618.005 E(kin)=808.865 temperature=1008.772 | | Etotal =809.140 grad(E)=50.362 E(BOND)=185.085 E(ANGL)=311.859 | | E(IMPR)=76.151 E(VDW )=25.309 E(CDIH)=78.374 E(NOE )=132.362 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1695.384 E(kin)=781.007 temperature=974.029 | | Etotal =914.377 grad(E)=53.201 E(BOND)=197.344 E(ANGL)=357.542 | | E(IMPR)=104.026 E(VDW )=27.286 E(CDIH)=98.236 E(NOE )=129.944 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1727.507 E(kin)=804.588 temperature=1003.438 | | Etotal =922.918 grad(E)=53.275 E(BOND)=193.904 E(ANGL)=398.050 | | E(IMPR)=105.035 E(VDW )=27.788 E(CDIH)=97.743 E(NOE )=100.400 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1623.874 E(kin)=831.060 temperature=1036.452 | | Etotal =792.815 grad(E)=51.108 E(BOND)=177.599 E(ANGL)=349.779 | | E(IMPR)=109.264 E(VDW )=26.421 E(CDIH)=69.206 E(NOE )=60.547 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1529.574 E(kin)=811.171 temperature=1011.648 | | Etotal =718.403 grad(E)=49.898 E(BOND)=165.362 E(ANGL)=337.595 | | E(IMPR)=106.845 E(VDW )=28.382 E(CDIH)=41.270 E(NOE )=38.949 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1595.327 E(kin)=841.591 temperature=1049.586 | | Etotal =753.736 grad(E)=50.809 E(BOND)=172.725 E(ANGL)=340.952 | | E(IMPR)=103.907 E(VDW )=29.980 E(CDIH)=57.065 E(NOE )=49.106 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1545.120 E(kin)=818.157 temperature=1020.360 | | Etotal =726.963 grad(E)=54.602 E(BOND)=185.032 E(ANGL)=352.493 | | E(IMPR)=80.193 E(VDW )=27.669 E(CDIH)=53.973 E(NOE )=27.603 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1555.603 E(kin)=797.947 temperature=995.155 | | Etotal =757.657 grad(E)=51.246 E(BOND)=179.142 E(ANGL)=371.734 | | E(IMPR)=96.580 E(VDW )=27.694 E(CDIH)=49.529 E(NOE )=32.978 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1560.204 E(kin)=808.767 temperature=1008.649 | | Etotal =751.437 grad(E)=53.597 E(BOND)=209.752 E(ANGL)=355.599 | | E(IMPR)=80.269 E(VDW )=29.402 E(CDIH)=49.308 E(NOE )=27.106 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1534.832 E(kin)=750.125 temperature=935.514 | | Etotal =784.707 grad(E)=56.046 E(BOND)=194.544 E(ANGL)=379.274 | | E(IMPR)=93.463 E(VDW )=33.076 E(CDIH)=55.346 E(NOE )=29.005 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1608.693 E(kin)=829.575 temperature=1034.600 | | Etotal =779.118 grad(E)=53.510 E(BOND)=179.996 E(ANGL)=409.239 | | E(IMPR)=79.315 E(VDW )=37.337 E(CDIH)=60.910 E(NOE )=12.320 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1537.249 E(kin)=811.104 temperature=1011.564 | | Etotal =726.145 grad(E)=54.379 E(BOND)=167.255 E(ANGL)=369.417 | | E(IMPR)=70.220 E(VDW )=35.763 E(CDIH)=48.185 E(NOE )=35.304 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1530.260 E(kin)=785.962 temperature=980.208 | | Etotal =744.299 grad(E)=54.143 E(BOND)=182.876 E(ANGL)=336.897 | | E(IMPR)=92.395 E(VDW )=32.115 E(CDIH)=55.642 E(NOE )=44.373 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1535.269 E(kin)=806.429 temperature=1005.734 | | Etotal =728.840 grad(E)=51.661 E(BOND)=160.733 E(ANGL)=350.907 | | E(IMPR)=92.164 E(VDW )=31.424 E(CDIH)=50.910 E(NOE )=42.701 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1534.472 E(kin)=837.963 temperature=1045.061 | | Etotal =696.509 grad(E)=52.204 E(BOND)=186.521 E(ANGL)=324.946 | | E(IMPR)=84.107 E(VDW )=28.204 E(CDIH)=41.811 E(NOE )=30.920 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1509.773 E(kin)=797.014 temperature=993.992 | | Etotal =712.759 grad(E)=53.575 E(BOND)=187.898 E(ANGL)=335.584 | | E(IMPR)=87.388 E(VDW )=24.635 E(CDIH)=43.771 E(NOE )=33.484 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1504.382 E(kin)=823.314 temperature=1026.792 | | Etotal =681.068 grad(E)=52.823 E(BOND)=172.993 E(ANGL)=328.395 | | E(IMPR)=78.748 E(VDW )=20.413 E(CDIH)=47.861 E(NOE )=32.657 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1542.450 E(kin)=773.168 temperature=964.252 | | Etotal =769.282 grad(E)=54.974 E(BOND)=213.689 E(ANGL)=357.256 | | E(IMPR)=89.305 E(VDW )=18.897 E(CDIH)=58.675 E(NOE )=31.459 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1566.732 E(kin)=785.058 temperature=979.081 | | Etotal =781.674 grad(E)=54.587 E(BOND)=204.439 E(ANGL)=362.136 | | E(IMPR)=96.103 E(VDW )=20.315 E(CDIH)=65.278 E(NOE )=33.403 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1587.669 E(kin)=754.520 temperature=940.995 | | Etotal =833.150 grad(E)=56.636 E(BOND)=222.153 E(ANGL)=355.575 | | E(IMPR)=64.177 E(VDW )=19.953 E(CDIH)=98.284 E(NOE )=73.006 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1632.325 E(kin)=835.418 temperature=1041.887 | | Etotal =796.907 grad(E)=55.579 E(BOND)=209.975 E(ANGL)=336.181 | | E(IMPR)=101.219 E(VDW )=20.837 E(CDIH)=83.709 E(NOE )=44.986 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1577.604 E(kin)=824.442 temperature=1028.198 | | Etotal =753.162 grad(E)=52.820 E(BOND)=174.022 E(ANGL)=364.146 | | E(IMPR)=96.221 E(VDW )=21.444 E(CDIH)=51.005 E(NOE )=46.322 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1540.203 E(kin)=813.401 temperature=1014.429 | | Etotal =726.802 grad(E)=53.882 E(BOND)=190.607 E(ANGL)=332.111 | | E(IMPR)=87.492 E(VDW )=21.806 E(CDIH)=49.622 E(NOE )=45.163 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1527.781 E(kin)=780.532 temperature=973.436 | | Etotal =747.249 grad(E)=54.739 E(BOND)=197.260 E(ANGL)=372.660 | | E(IMPR)=63.518 E(VDW )=26.080 E(CDIH)=51.354 E(NOE )=36.377 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1586.534 E(kin)=851.241 temperature=1061.621 | | Etotal =735.293 grad(E)=54.704 E(BOND)=193.152 E(ANGL)=383.135 | | E(IMPR)=55.731 E(VDW )=26.190 E(CDIH)=38.929 E(NOE )=38.155 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1556.610 E(kin)=778.129 temperature=970.439 | | Etotal =778.482 grad(E)=57.205 E(BOND)=196.414 E(ANGL)=373.390 | | E(IMPR)=105.425 E(VDW )=23.412 E(CDIH)=42.777 E(NOE )=37.063 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1512.040 E(kin)=795.099 temperature=991.603 | | Etotal =716.942 grad(E)=55.069 E(BOND)=207.597 E(ANGL)=325.101 | | E(IMPR)=83.055 E(VDW )=17.766 E(CDIH)=55.782 E(NOE )=27.641 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1541.247 E(kin)=785.981 temperature=980.233 | | Etotal =755.266 grad(E)=55.665 E(BOND)=197.223 E(ANGL)=365.749 | | E(IMPR)=87.917 E(VDW )=17.186 E(CDIH)=63.154 E(NOE )=24.036 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1527.284 E(kin)=732.506 temperature=913.541 | | Etotal =794.777 grad(E)=59.861 E(BOND)=236.729 E(ANGL)=359.051 | | E(IMPR)=98.716 E(VDW )=20.025 E(CDIH)=62.727 E(NOE )=17.529 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1564.485 E(kin)=771.294 temperature=961.915 | | Etotal =793.192 grad(E)=57.936 E(BOND)=209.833 E(ANGL)=389.526 | | E(IMPR)=103.813 E(VDW )=17.946 E(CDIH)=54.119 E(NOE )=17.954 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1510.940 E(kin)=806.839 temperature=1006.245 | | Etotal =704.101 grad(E)=54.025 E(BOND)=183.436 E(ANGL)=356.945 | | E(IMPR)=70.191 E(VDW )=16.336 E(CDIH)=59.642 E(NOE )=17.551 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1564.292 E(kin)=817.252 temperature=1019.232 | | Etotal =747.040 grad(E)=57.181 E(BOND)=220.164 E(ANGL)=341.913 | | E(IMPR)=80.417 E(VDW )=15.052 E(CDIH)=48.261 E(NOE )=41.232 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1560.348 E(kin)=829.791 temperature=1034.869 | | Etotal =730.557 grad(E)=55.461 E(BOND)=182.743 E(ANGL)=377.970 | | E(IMPR)=78.772 E(VDW )=15.107 E(CDIH)=38.146 E(NOE )=37.819 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1528.068 E(kin)=816.975 temperature=1018.886 | | Etotal =711.092 grad(E)=56.397 E(BOND)=204.076 E(ANGL)=332.288 | | E(IMPR)=66.864 E(VDW )=18.414 E(CDIH)=45.900 E(NOE )=43.551 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1525.733 E(kin)=821.027 temperature=1023.940 | | Etotal =704.706 grad(E)=55.548 E(BOND)=200.795 E(ANGL)=333.930 | | E(IMPR)=78.232 E(VDW )=23.305 E(CDIH)=51.187 E(NOE )=17.256 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1537.792 E(kin)=797.271 temperature=994.312 | | Etotal =740.522 grad(E)=54.457 E(BOND)=224.170 E(ANGL)=337.127 | | E(IMPR)=89.537 E(VDW )=23.001 E(CDIH)=40.490 E(NOE )=26.197 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1534.686 E(kin)=834.044 temperature=1040.174 | | Etotal =700.641 grad(E)=54.747 E(BOND)=202.880 E(ANGL)=316.993 | | E(IMPR)=87.643 E(VDW )=21.273 E(CDIH)=45.408 E(NOE )=26.444 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1539.937 E(kin)=791.812 temperature=987.504 | | Etotal =748.126 grad(E)=58.603 E(BOND)=203.526 E(ANGL)=387.276 | | E(IMPR)=69.052 E(VDW )=18.684 E(CDIH)=43.927 E(NOE )=25.661 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1527.860 E(kin)=811.534 temperature=1012.101 | | Etotal =716.326 grad(E)=57.020 E(BOND)=220.519 E(ANGL)=344.063 | | E(IMPR)=69.025 E(VDW )=16.200 E(CDIH)=28.480 E(NOE )=38.040 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1530.375 E(kin)=760.592 temperature=948.568 | | Etotal =769.784 grad(E)=58.872 E(BOND)=220.667 E(ANGL)=355.228 | | E(IMPR)=86.768 E(VDW )=17.264 E(CDIH)=43.415 E(NOE )=46.441 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1557.601 E(kin)=812.907 temperature=1013.812 | | Etotal =744.695 grad(E)=60.079 E(BOND)=208.908 E(ANGL)=367.264 | | E(IMPR)=82.135 E(VDW )=18.807 E(CDIH)=29.230 E(NOE )=38.350 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1537.789 E(kin)=817.180 temperature=1019.141 | | Etotal =720.609 grad(E)=56.426 E(BOND)=188.982 E(ANGL)=361.516 | | E(IMPR)=62.412 E(VDW )=18.335 E(CDIH)=45.258 E(NOE )=44.106 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1565.218 E(kin)=795.611 temperature=992.242 | | Etotal =769.607 grad(E)=59.659 E(BOND)=208.431 E(ANGL)=358.191 | | E(IMPR)=91.151 E(VDW )=19.356 E(CDIH)=44.875 E(NOE )=47.603 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1559.965 E(kin)=808.929 temperature=1008.851 | | Etotal =751.036 grad(E)=57.693 E(BOND)=200.266 E(ANGL)=374.083 | | E(IMPR)=95.207 E(VDW )=20.886 E(CDIH)=34.150 E(NOE )=26.446 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1531.683 E(kin)=826.522 temperature=1030.793 | | Etotal =705.161 grad(E)=55.930 E(BOND)=200.974 E(ANGL)=341.024 | | E(IMPR)=76.318 E(VDW )=24.502 E(CDIH)=38.177 E(NOE )=24.166 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1599.719 E(kin)=810.075 temperature=1010.280 | | Etotal =789.644 grad(E)=59.694 E(BOND)=223.568 E(ANGL)=408.557 | | E(IMPR)=67.384 E(VDW )=26.006 E(CDIH)=43.252 E(NOE )=20.878 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1619.457 E(kin)=812.857 temperature=1013.750 | | Etotal =806.600 grad(E)=59.644 E(BOND)=209.546 E(ANGL)=400.735 | | E(IMPR)=92.701 E(VDW )=24.067 E(CDIH)=43.260 E(NOE )=36.291 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1608.100 E(kin)=790.301 temperature=985.620 | | Etotal =817.799 grad(E)=60.652 E(BOND)=219.085 E(ANGL)=425.063 | | E(IMPR)=69.860 E(VDW )=24.531 E(CDIH)=49.542 E(NOE )=29.718 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1603.994 E(kin)=778.674 temperature=971.120 | | Etotal =825.320 grad(E)=61.539 E(BOND)=256.103 E(ANGL)=404.645 | | E(IMPR)=70.429 E(VDW )=23.941 E(CDIH)=44.188 E(NOE )=26.014 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1590.375 E(kin)=791.704 temperature=987.370 | | Etotal =798.671 grad(E)=59.320 E(BOND)=261.991 E(ANGL)=343.456 | | E(IMPR)=90.034 E(VDW )=23.797 E(CDIH)=45.981 E(NOE )=33.413 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1556.308 E(kin)=810.358 temperature=1010.634 | | Etotal =745.950 grad(E)=61.020 E(BOND)=234.476 E(ANGL)=356.222 | | E(IMPR)=81.273 E(VDW )=23.673 E(CDIH)=32.317 E(NOE )=17.989 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1529.529 E(kin)=772.014 temperature=962.813 | | Etotal =757.515 grad(E)=59.206 E(BOND)=251.176 E(ANGL)=357.343 | | E(IMPR)=74.476 E(VDW )=23.465 E(CDIH)=32.843 E(NOE )=18.212 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1534.251 E(kin)=780.877 temperature=973.867 | | Etotal =753.374 grad(E)=60.405 E(BOND)=214.802 E(ANGL)=391.183 | | E(IMPR)=66.321 E(VDW )=21.362 E(CDIH)=37.071 E(NOE )=22.635 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1578.557 E(kin)=821.788 temperature=1024.889 | | Etotal =756.769 grad(E)=57.100 E(BOND)=241.419 E(ANGL)=347.221 | | E(IMPR)=77.069 E(VDW )=20.050 E(CDIH)=40.228 E(NOE )=30.783 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1549.807 E(kin)=828.780 temperature=1033.609 | | Etotal =721.026 grad(E)=58.522 E(BOND)=213.052 E(ANGL)=341.362 | | E(IMPR)=77.924 E(VDW )=20.229 E(CDIH)=44.086 E(NOE )=24.373 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1526.076 E(kin)=759.385 temperature=947.063 | | Etotal =766.692 grad(E)=57.728 E(BOND)=210.509 E(ANGL)=399.243 | | E(IMPR)=69.114 E(VDW )=19.656 E(CDIH)=50.023 E(NOE )=18.148 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1566.330 E(kin)=817.945 temperature=1020.096 | | Etotal =748.384 grad(E)=57.975 E(BOND)=210.780 E(ANGL)=338.282 | | E(IMPR)=97.475 E(VDW )=21.870 E(CDIH)=50.076 E(NOE )=29.902 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1555.693 E(kin)=807.215 temperature=1006.714 | | Etotal =748.478 grad(E)=61.216 E(BOND)=212.041 E(ANGL)=357.981 | | E(IMPR)=84.158 E(VDW )=21.430 E(CDIH)=53.809 E(NOE )=19.058 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1539.931 E(kin)=818.727 temperature=1021.071 | | Etotal =721.204 grad(E)=57.299 E(BOND)=214.020 E(ANGL)=321.868 | | E(IMPR)=74.629 E(VDW )=19.965 E(CDIH)=60.782 E(NOE )=29.940 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1563.347 E(kin)=782.436 temperature=975.811 | | Etotal =780.910 grad(E)=60.849 E(BOND)=268.439 E(ANGL)=338.729 | | E(IMPR)=85.371 E(VDW )=21.631 E(CDIH)=40.873 E(NOE )=25.868 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1626.396 E(kin)=826.061 temperature=1030.217 | | Etotal =800.335 grad(E)=59.010 E(BOND)=222.138 E(ANGL)=374.970 | | E(IMPR)=106.783 E(VDW )=22.119 E(CDIH)=48.687 E(NOE )=25.638 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1616.048 E(kin)=766.071 temperature=955.401 | | Etotal =849.977 grad(E)=62.226 E(BOND)=253.440 E(ANGL)=373.629 | | E(IMPR)=93.555 E(VDW )=25.198 E(CDIH)=50.114 E(NOE )=54.041 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1634.148 E(kin)=793.538 temperature=989.657 | | Etotal =840.609 grad(E)=62.162 E(BOND)=265.962 E(ANGL)=384.374 | | E(IMPR)=68.544 E(VDW )=27.893 E(CDIH)=53.609 E(NOE )=40.227 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1597.376 E(kin)=766.951 temperature=956.498 | | Etotal =830.426 grad(E)=61.737 E(BOND)=245.924 E(ANGL)=413.863 | | E(IMPR)=74.271 E(VDW )=26.695 E(CDIH)=57.331 E(NOE )=12.343 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1575.985 E(kin)=791.783 temperature=987.467 | | Etotal =784.202 grad(E)=61.337 E(BOND)=233.179 E(ANGL)=380.294 | | E(IMPR)=88.071 E(VDW )=25.834 E(CDIH)=47.662 E(NOE )=9.163 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1589.429 E(kin)=805.769 temperature=1004.910 | | Etotal =783.660 grad(E)=60.413 E(BOND)=241.414 E(ANGL)=370.869 | | E(IMPR)=86.798 E(VDW )=23.824 E(CDIH)=48.123 E(NOE )=12.633 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1581.629 E(kin)=814.066 temperature=1015.258 | | Etotal =767.563 grad(E)=60.212 E(BOND)=228.274 E(ANGL)=351.970 | | E(IMPR)=86.139 E(VDW )=22.373 E(CDIH)=66.956 E(NOE )=11.850 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1588.114 E(kin)=810.316 temperature=1010.582 | | Etotal =777.798 grad(E)=60.514 E(BOND)=224.648 E(ANGL)=367.580 | | E(IMPR)=70.063 E(VDW )=22.765 E(CDIH)=58.591 E(NOE )=34.152 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1613.125 E(kin)=785.483 temperature=979.611 | | Etotal =827.643 grad(E)=63.564 E(BOND)=267.865 E(ANGL)=369.557 | | E(IMPR)=93.274 E(VDW )=25.900 E(CDIH)=37.808 E(NOE )=33.240 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1584.966 E(kin)=854.807 temperature=1066.069 | | Etotal =730.159 grad(E)=59.704 E(BOND)=205.855 E(ANGL)=343.378 | | E(IMPR)=84.181 E(VDW )=29.314 E(CDIH)=41.340 E(NOE )=26.090 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1537.130 E(kin)=812.224 temperature=1012.960 | | Etotal =724.907 grad(E)=59.907 E(BOND)=230.226 E(ANGL)=329.283 | | E(IMPR)=89.989 E(VDW )=30.967 E(CDIH)=33.569 E(NOE )=10.873 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1545.586 E(kin)=800.832 temperature=998.753 | | Etotal =744.754 grad(E)=59.729 E(BOND)=217.163 E(ANGL)=357.345 | | E(IMPR)=84.574 E(VDW )=29.281 E(CDIH)=33.790 E(NOE )=22.600 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1533.953 E(kin)=799.521 temperature=997.118 | | Etotal =734.432 grad(E)=59.251 E(BOND)=243.631 E(ANGL)=338.371 | | E(IMPR)=67.867 E(VDW )=26.742 E(CDIH)=27.861 E(NOE )=29.960 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1549.742 E(kin)=766.036 temperature=955.358 | | Etotal =783.706 grad(E)=63.718 E(BOND)=247.011 E(ANGL)=380.544 | | E(IMPR)=73.939 E(VDW )=26.092 E(CDIH)=27.934 E(NOE )=28.186 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1567.415 E(kin)=844.380 temperature=1053.065 | | Etotal =723.034 grad(E)=59.769 E(BOND)=227.700 E(ANGL)=311.398 | | E(IMPR)=77.786 E(VDW )=23.383 E(CDIH)=42.648 E(NOE )=40.119 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1585.946 E(kin)=817.394 temperature=1019.408 | | Etotal =768.552 grad(E)=62.023 E(BOND)=227.446 E(ANGL)=373.527 | | E(IMPR)=78.798 E(VDW )=23.558 E(CDIH)=41.768 E(NOE )=23.456 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1574.717 E(kin)=827.689 temperature=1032.248 | | Etotal =747.027 grad(E)=62.894 E(BOND)=230.583 E(ANGL)=381.044 | | E(IMPR)=60.941 E(VDW )=23.479 E(CDIH)=36.998 E(NOE )=13.983 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1592.505 E(kin)=842.082 temperature=1050.198 | | Etotal =750.423 grad(E)=64.248 E(BOND)=234.327 E(ANGL)=363.422 | | E(IMPR)=63.615 E(VDW )=21.840 E(CDIH)=40.538 E(NOE )=26.681 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1613.476 E(kin)=808.180 temperature=1007.917 | | Etotal =805.296 grad(E)=64.925 E(BOND)=267.046 E(ANGL)=374.423 | | E(IMPR)=78.773 E(VDW )=20.911 E(CDIH)=35.604 E(NOE )=28.539 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1580.250 E(kin)=805.589 temperature=1004.686 | | Etotal =774.661 grad(E)=60.973 E(BOND)=265.094 E(ANGL)=350.483 | | E(IMPR)=87.670 E(VDW )=18.641 E(CDIH)=39.357 E(NOE )=13.415 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1566.269 E(kin)=841.716 temperature=1049.742 | | Etotal =724.552 grad(E)=61.020 E(BOND)=241.916 E(ANGL)=328.644 | | E(IMPR)=75.409 E(VDW )=16.311 E(CDIH)=39.824 E(NOE )=22.448 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1545.930 E(kin)=825.182 temperature=1029.121 | | Etotal =720.748 grad(E)=59.903 E(BOND)=247.054 E(ANGL)=350.193 | | E(IMPR)=63.966 E(VDW )=14.570 E(CDIH)=31.814 E(NOE )=13.150 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1565.172 E(kin)=787.978 temperature=982.722 | | Etotal =777.194 grad(E)=62.670 E(BOND)=230.464 E(ANGL)=415.935 | | E(IMPR)=79.278 E(VDW )=16.055 E(CDIH)=23.079 E(NOE )=12.383 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1576.763 E(kin)=814.796 temperature=1016.169 | | Etotal =761.966 grad(E)=61.678 E(BOND)=241.812 E(ANGL)=370.142 | | E(IMPR)=70.091 E(VDW )=15.559 E(CDIH)=29.309 E(NOE )=35.052 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1583.800 E(kin)=763.299 temperature=951.945 | | Etotal =820.501 grad(E)=63.655 E(BOND)=272.505 E(ANGL)=420.566 | | E(IMPR)=60.303 E(VDW )=17.147 E(CDIH)=36.202 E(NOE )=13.779 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1628.127 E(kin)=795.320 temperature=991.879 | | Etotal =832.808 grad(E)=65.432 E(BOND)=286.686 E(ANGL)=369.398 | | E(IMPR)=70.908 E(VDW )=16.655 E(CDIH)=43.375 E(NOE )=45.786 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1602.799 E(kin)=784.502 temperature=978.388 | | Etotal =818.297 grad(E)=67.382 E(BOND)=265.104 E(ANGL)=405.478 | | E(IMPR)=66.777 E(VDW )=18.356 E(CDIH)=32.202 E(NOE )=30.380 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1622.741 E(kin)=747.586 temperature=932.348 | | Etotal =875.155 grad(E)=66.124 E(BOND)=296.214 E(ANGL)=412.424 | | E(IMPR)=90.871 E(VDW )=18.178 E(CDIH)=30.764 E(NOE )=26.704 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1590.462 E(kin)=765.987 temperature=955.296 | | Etotal =824.475 grad(E)=65.921 E(BOND)=275.920 E(ANGL)=398.907 | | E(IMPR)=69.710 E(VDW )=17.575 E(CDIH)=46.126 E(NOE )=16.237 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1598.493 E(kin)=790.529 temperature=985.905 | | Etotal =807.963 grad(E)=66.727 E(BOND)=273.805 E(ANGL)=373.404 | | E(IMPR)=79.729 E(VDW )=17.632 E(CDIH)=36.641 E(NOE )=26.752 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1616.730 E(kin)=836.399 temperature=1043.110 | | Etotal =780.331 grad(E)=63.878 E(BOND)=261.708 E(ANGL)=362.378 | | E(IMPR)=76.852 E(VDW )=18.332 E(CDIH)=32.480 E(NOE )=28.581 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1622.986 E(kin)=760.570 temperature=948.541 | | Etotal =862.416 grad(E)=66.157 E(BOND)=280.095 E(ANGL)=419.708 | | E(IMPR)=80.899 E(VDW )=19.329 E(CDIH)=45.184 E(NOE )=17.202 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1624.868 E(kin)=815.567 temperature=1017.131 | | Etotal =809.300 grad(E)=63.693 E(BOND)=272.275 E(ANGL)=364.174 | | E(IMPR)=86.622 E(VDW )=18.089 E(CDIH)=56.104 E(NOE )=12.036 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1606.824 E(kin)=757.917 temperature=945.232 | | Etotal =848.907 grad(E)=67.205 E(BOND)=254.925 E(ANGL)=400.428 | | E(IMPR)=85.260 E(VDW )=19.408 E(CDIH)=56.573 E(NOE )=32.313 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1634.315 E(kin)=791.076 temperature=986.586 | | Etotal =843.239 grad(E)=67.537 E(BOND)=257.638 E(ANGL)=408.867 | | E(IMPR)=80.457 E(VDW )=19.859 E(CDIH)=49.324 E(NOE )=27.093 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1613.007 E(kin)=778.744 temperature=971.207 | | Etotal =834.262 grad(E)=66.642 E(BOND)=303.583 E(ANGL)=359.664 | | E(IMPR)=71.513 E(VDW )=21.493 E(CDIH)=46.801 E(NOE )=31.209 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1627.068 E(kin)=795.596 temperature=992.224 | | Etotal =831.472 grad(E)=64.933 E(BOND)=277.413 E(ANGL)=377.967 | | E(IMPR)=85.364 E(VDW )=20.749 E(CDIH)=32.781 E(NOE )=37.198 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1609.917 E(kin)=802.102 temperature=1000.337 | | Etotal =807.815 grad(E)=65.911 E(BOND)=267.940 E(ANGL)=366.679 | | E(IMPR)=79.635 E(VDW )=18.766 E(CDIH)=41.585 E(NOE )=33.211 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1646.865 E(kin)=790.143 temperature=985.423 | | Etotal =856.722 grad(E)=69.622 E(BOND)=275.237 E(ANGL)=395.201 | | E(IMPR)=78.266 E(VDW )=18.024 E(CDIH)=58.126 E(NOE )=31.867 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1618.156 E(kin)=770.253 temperature=960.616 | | Etotal =847.904 grad(E)=67.343 E(BOND)=316.953 E(ANGL)=366.562 | | E(IMPR)=74.091 E(VDW )=21.182 E(CDIH)=53.461 E(NOE )=15.655 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1626.930 E(kin)=737.764 temperature=920.099 | | Etotal =889.165 grad(E)=68.380 E(BOND)=276.477 E(ANGL)=425.753 | | E(IMPR)=73.476 E(VDW )=21.150 E(CDIH)=63.453 E(NOE )=28.855 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1652.474 E(kin)=802.323 temperature=1000.613 | | Etotal =850.151 grad(E)=68.435 E(BOND)=276.516 E(ANGL)=364.797 | | E(IMPR)=78.309 E(VDW )=21.889 E(CDIH)=59.363 E(NOE )=49.278 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1630.632 E(kin)=761.223 temperature=949.355 | | Etotal =869.410 grad(E)=68.166 E(BOND)=296.394 E(ANGL)=402.319 | | E(IMPR)=61.850 E(VDW )=22.192 E(CDIH)=52.197 E(NOE )=34.456 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1619.667 E(kin)=822.024 temperature=1025.183 | | Etotal =797.642 grad(E)=67.001 E(BOND)=222.009 E(ANGL)=409.281 | | E(IMPR)=72.833 E(VDW )=21.715 E(CDIH)=42.304 E(NOE )=29.501 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1654.408 E(kin)=812.169 temperature=1012.892 | | Etotal =842.239 grad(E)=66.509 E(BOND)=262.223 E(ANGL)=374.730 | | E(IMPR)=112.793 E(VDW )=21.830 E(CDIH)=42.430 E(NOE )=28.233 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1605.496 E(kin)=788.489 temperature=983.360 | | Etotal =817.007 grad(E)=65.301 E(BOND)=271.092 E(ANGL)=373.007 | | E(IMPR)=91.032 E(VDW )=21.594 E(CDIH)=42.991 E(NOE )=17.291 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1622.614 E(kin)=764.222 temperature=953.095 | | Etotal =858.392 grad(E)=66.720 E(BOND)=299.074 E(ANGL)=356.075 | | E(IMPR)=98.627 E(VDW )=23.027 E(CDIH)=58.829 E(NOE )=22.759 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1634.834 E(kin)=842.068 temperature=1050.180 | | Etotal =792.766 grad(E)=67.021 E(BOND)=268.176 E(ANGL)=342.625 | | E(IMPR)=83.385 E(VDW )=25.897 E(CDIH)=47.523 E(NOE )=25.160 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1633.457 E(kin)=778.602 temperature=971.030 | | Etotal =854.854 grad(E)=67.217 E(BOND)=300.267 E(ANGL)=380.910 | | E(IMPR)=78.258 E(VDW )=27.093 E(CDIH)=52.244 E(NOE )=16.082 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1644.404 E(kin)=775.349 temperature=966.972 | | Etotal =869.055 grad(E)=69.373 E(BOND)=288.225 E(ANGL)=412.954 | | E(IMPR)=87.790 E(VDW )=32.674 E(CDIH)=33.237 E(NOE )=14.174 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1607.468 E(kin)=808.428 temperature=1008.227 | | Etotal =799.040 grad(E)=65.184 E(BOND)=255.974 E(ANGL)=371.194 | | E(IMPR)=84.601 E(VDW )=33.717 E(CDIH)=26.441 E(NOE )=27.112 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1606.439 E(kin)=860.115 temperature=1072.688 | | Etotal =746.324 grad(E)=63.265 E(BOND)=239.576 E(ANGL)=352.587 | | E(IMPR)=68.675 E(VDW )=34.139 E(CDIH)=29.249 E(NOE )=22.098 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1589.680 E(kin)=820.808 temperature=1023.667 | | Etotal =768.871 grad(E)=63.664 E(BOND)=279.541 E(ANGL)=334.161 | | E(IMPR)=66.342 E(VDW )=31.805 E(CDIH)=29.882 E(NOE )=27.142 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1627.118 E(kin)=804.267 temperature=1003.037 | | Etotal =822.852 grad(E)=64.531 E(BOND)=267.147 E(ANGL)=380.054 | | E(IMPR)=93.208 E(VDW )=29.506 E(CDIH)=32.212 E(NOE )=20.724 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1642.218 E(kin)=815.389 temperature=1016.908 | | Etotal =826.829 grad(E)=69.213 E(BOND)=296.624 E(ANGL)=352.210 | | E(IMPR)=100.181 E(VDW )=27.909 E(CDIH)=26.213 E(NOE )=23.693 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1643.615 E(kin)=803.185 temperature=1001.688 | | Etotal =840.430 grad(E)=66.901 E(BOND)=264.282 E(ANGL)=392.779 | | E(IMPR)=95.566 E(VDW )=26.983 E(CDIH)=40.374 E(NOE )=20.446 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1641.158 E(kin)=788.477 temperature=983.345 | | Etotal =852.681 grad(E)=66.719 E(BOND)=278.679 E(ANGL)=387.896 | | E(IMPR)=98.046 E(VDW )=26.752 E(CDIH)=43.792 E(NOE )=17.515 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1606.348 E(kin)=791.174 temperature=986.708 | | Etotal =815.174 grad(E)=67.674 E(BOND)=273.709 E(ANGL)=378.777 | | E(IMPR)=82.487 E(VDW )=26.726 E(CDIH)=38.136 E(NOE )=15.340 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1612.630 E(kin)=821.520 temperature=1024.554 | | Etotal =791.110 grad(E)=65.966 E(BOND)=256.665 E(ANGL)=378.919 | | E(IMPR)=79.832 E(VDW )=27.346 E(CDIH)=38.296 E(NOE )=10.052 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1600.429 E(kin)=782.912 temperature=976.405 | | Etotal =817.516 grad(E)=66.319 E(BOND)=255.209 E(ANGL)=399.831 | | E(IMPR)=82.766 E(VDW )=27.838 E(CDIH)=27.372 E(NOE )=24.501 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1613.069 E(kin)=784.574 temperature=978.477 | | Etotal =828.495 grad(E)=68.698 E(BOND)=289.391 E(ANGL)=371.319 | | E(IMPR)=78.591 E(VDW )=26.450 E(CDIH)=28.803 E(NOE )=33.941 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1628.959 E(kin)=757.434 temperature=944.630 | | Etotal =871.525 grad(E)=71.811 E(BOND)=307.213 E(ANGL)=386.339 | | E(IMPR)=91.378 E(VDW )=23.568 E(CDIH)=39.499 E(NOE )=23.528 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1611.020 E(kin)=814.567 temperature=1015.882 | | Etotal =796.454 grad(E)=64.703 E(BOND)=256.296 E(ANGL)=373.772 | | E(IMPR)=82.717 E(VDW )=23.491 E(CDIH)=44.155 E(NOE )=16.023 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1617.225 E(kin)=813.209 temperature=1014.190 | | Etotal =804.016 grad(E)=67.838 E(BOND)=259.835 E(ANGL)=381.256 | | E(IMPR)=86.422 E(VDW )=22.701 E(CDIH)=41.582 E(NOE )=12.220 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1584.994 E(kin)=827.044 temperature=1031.443 | | Etotal =757.950 grad(E)=66.038 E(BOND)=248.072 E(ANGL)=365.526 | | E(IMPR)=77.629 E(VDW )=20.458 E(CDIH)=39.593 E(NOE )=6.671 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1596.916 E(kin)=761.578 temperature=949.798 | | Etotal =835.339 grad(E)=69.441 E(BOND)=284.311 E(ANGL)=393.600 | | E(IMPR)=77.767 E(VDW )=16.455 E(CDIH)=39.850 E(NOE )=23.355 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1592.267 E(kin)=797.087 temperature=994.083 | | Etotal =795.180 grad(E)=65.021 E(BOND)=262.370 E(ANGL)=363.021 | | E(IMPR)=93.710 E(VDW )=16.055 E(CDIH)=35.487 E(NOE )=24.536 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1597.976 E(kin)=815.348 temperature=1016.857 | | Etotal =782.628 grad(E)=65.024 E(BOND)=275.921 E(ANGL)=362.491 | | E(IMPR)=81.457 E(VDW )=15.197 E(CDIH)=26.098 E(NOE )=21.464 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1596.840 E(kin)=785.354 temperature=979.450 | | Etotal =811.486 grad(E)=68.181 E(BOND)=269.845 E(ANGL)=387.800 | | E(IMPR)=85.857 E(VDW )=16.148 E(CDIH)=29.639 E(NOE )=22.197 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1573.138 E(kin)=793.365 temperature=989.441 | | Etotal =779.773 grad(E)=67.141 E(BOND)=279.572 E(ANGL)=339.480 | | E(IMPR)=89.363 E(VDW )=17.679 E(CDIH)=38.258 E(NOE )=15.421 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1594.123 E(kin)=775.430 temperature=967.074 | | Etotal =818.693 grad(E)=69.994 E(BOND)=264.351 E(ANGL)=387.603 | | E(IMPR)=76.765 E(VDW )=20.637 E(CDIH)=51.860 E(NOE )=17.478 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1580.803 E(kin)=827.050 temperature=1031.450 | | Etotal =753.754 grad(E)=66.408 E(BOND)=255.155 E(ANGL)=352.331 | | E(IMPR)=73.605 E(VDW )=22.881 E(CDIH)=37.479 E(NOE )=12.303 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1603.268 E(kin)=829.486 temperature=1034.489 | | Etotal =773.782 grad(E)=67.360 E(BOND)=249.927 E(ANGL)=361.337 | | E(IMPR)=90.514 E(VDW )=23.926 E(CDIH)=36.576 E(NOE )=11.501 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1608.608 E(kin)=807.458 temperature=1007.017 | | Etotal =801.150 grad(E)=66.670 E(BOND)=262.060 E(ANGL)=360.518 | | E(IMPR)=83.438 E(VDW )=23.220 E(CDIH)=39.464 E(NOE )=32.450 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1620.679 E(kin)=804.124 temperature=1002.859 | | Etotal =816.555 grad(E)=67.434 E(BOND)=262.572 E(ANGL)=392.015 | | E(IMPR)=77.725 E(VDW )=22.322 E(CDIH)=34.717 E(NOE )=27.204 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1627.598 E(kin)=826.008 temperature=1030.152 | | Etotal =801.590 grad(E)=68.333 E(BOND)=259.928 E(ANGL)=352.763 | | E(IMPR)=105.746 E(VDW )=21.637 E(CDIH)=32.092 E(NOE )=29.424 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1644.543 E(kin)=827.165 temperature=1031.594 | | Etotal =817.378 grad(E)=68.512 E(BOND)=289.863 E(ANGL)=370.645 | | E(IMPR)=74.100 E(VDW )=21.702 E(CDIH)=40.374 E(NOE )=20.693 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1638.614 E(kin)=833.268 temperature=1039.206 | | Etotal =805.346 grad(E)=68.961 E(BOND)=272.724 E(ANGL)=378.580 | | E(IMPR)=55.559 E(VDW )=21.373 E(CDIH)=57.501 E(NOE )=19.609 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1605.705 E(kin)=797.378 temperature=994.446 | | Etotal =808.326 grad(E)=66.298 E(BOND)=285.854 E(ANGL)=364.209 | | E(IMPR)=71.509 E(VDW )=20.350 E(CDIH)=55.699 E(NOE )=10.705 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1594.888 E(kin)=819.328 temperature=1021.821 | | Etotal =775.560 grad(E)=65.945 E(BOND)=276.351 E(ANGL)=368.609 | | E(IMPR)=57.643 E(VDW )=19.728 E(CDIH)=40.295 E(NOE )=12.934 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1596.675 E(kin)=795.812 temperature=992.493 | | Etotal =800.863 grad(E)=65.397 E(BOND)=245.362 E(ANGL)=386.524 | | E(IMPR)=71.327 E(VDW )=20.915 E(CDIH)=48.039 E(NOE )=28.696 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1586.953 E(kin)=834.292 temperature=1040.483 | | Etotal =752.661 grad(E)=61.825 E(BOND)=247.520 E(ANGL)=371.164 | | E(IMPR)=64.797 E(VDW )=21.506 E(CDIH)=38.393 E(NOE )=9.280 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1608.809 E(kin)=758.887 temperature=946.442 | | Etotal =849.922 grad(E)=72.279 E(BOND)=293.789 E(ANGL)=396.795 | | E(IMPR)=90.639 E(VDW )=21.245 E(CDIH)=36.800 E(NOE )=10.655 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1617.073 E(kin)=768.053 temperature=957.874 | | Etotal =849.020 grad(E)=71.132 E(BOND)=323.865 E(ANGL)=359.909 | | E(IMPR)=75.262 E(VDW )=20.694 E(CDIH)=50.506 E(NOE )=18.784 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1623.319 E(kin)=799.940 temperature=997.641 | | Etotal =823.380 grad(E)=66.064 E(BOND)=238.787 E(ANGL)=411.520 | | E(IMPR)=79.597 E(VDW )=20.596 E(CDIH)=53.242 E(NOE )=19.639 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1637.902 E(kin)=831.600 temperature=1037.126 | | Etotal =806.302 grad(E)=65.302 E(BOND)=263.873 E(ANGL)=388.874 | | E(IMPR)=74.090 E(VDW )=19.704 E(CDIH)=37.746 E(NOE )=22.014 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1634.996 E(kin)=811.313 temperature=1011.825 | | Etotal =823.682 grad(E)=68.343 E(BOND)=278.728 E(ANGL)=389.617 | | E(IMPR)=85.370 E(VDW )=18.515 E(CDIH)=27.708 E(NOE )=23.745 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1599.762 E(kin)=766.588 temperature=956.047 | | Etotal =833.174 grad(E)=69.675 E(BOND)=312.858 E(ANGL)=370.605 | | E(IMPR)=73.787 E(VDW )=18.170 E(CDIH)=24.341 E(NOE )=33.413 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1622.428 E(kin)=805.877 temperature=1005.045 | | Etotal =816.551 grad(E)=67.493 E(BOND)=268.338 E(ANGL)=397.737 | | E(IMPR)=79.628 E(VDW )=17.143 E(CDIH)=29.905 E(NOE )=23.799 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1605.933 E(kin)=771.020 temperature=961.574 | | Etotal =834.913 grad(E)=67.900 E(BOND)=297.410 E(ANGL)=388.630 | | E(IMPR)=82.678 E(VDW )=16.242 E(CDIH)=29.939 E(NOE )=20.013 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1618.346 E(kin)=814.696 temperature=1016.044 | | Etotal =803.650 grad(E)=66.864 E(BOND)=273.815 E(ANGL)=376.346 | | E(IMPR)=89.586 E(VDW )=16.318 E(CDIH)=31.984 E(NOE )=15.601 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1617.867 E(kin)=827.013 temperature=1031.405 | | Etotal =790.854 grad(E)=65.013 E(BOND)=306.242 E(ANGL)=324.846 | | E(IMPR)=78.643 E(VDW )=15.080 E(CDIH)=34.456 E(NOE )=31.586 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1611.826 E(kin)=783.780 temperature=977.487 | | Etotal =828.046 grad(E)=71.276 E(BOND)=282.843 E(ANGL)=385.452 | | E(IMPR)=91.317 E(VDW )=16.200 E(CDIH)=36.581 E(NOE )=15.654 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1595.964 E(kin)=804.569 temperature=1003.414 | | Etotal =791.395 grad(E)=69.856 E(BOND)=303.761 E(ANGL)=362.308 | | E(IMPR)=59.530 E(VDW )=17.495 E(CDIH)=31.010 E(NOE )=17.291 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1588.165 E(kin)=804.765 temperature=1003.658 | | Etotal =783.400 grad(E)=66.483 E(BOND)=249.669 E(ANGL)=387.027 | | E(IMPR)=80.080 E(VDW )=17.433 E(CDIH)=34.921 E(NOE )=14.271 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1603.808 E(kin)=815.136 temperature=1016.592 | | Etotal =788.672 grad(E)=64.254 E(BOND)=269.571 E(ANGL)=369.266 | | E(IMPR)=94.008 E(VDW )=19.113 E(CDIH)=24.162 E(NOE )=12.552 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1586.808 E(kin)=807.849 temperature=1007.505 | | Etotal =778.959 grad(E)=66.798 E(BOND)=266.925 E(ANGL)=363.890 | | E(IMPR)=86.551 E(VDW )=18.318 E(CDIH)=23.255 E(NOE )=20.020 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1618.493 E(kin)=810.167 temperature=1010.396 | | Etotal =808.326 grad(E)=65.885 E(BOND)=262.644 E(ANGL)=401.570 | | E(IMPR)=83.244 E(VDW )=18.364 E(CDIH)=24.303 E(NOE )=18.201 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1600.293 E(kin)=766.833 temperature=956.352 | | Etotal =833.460 grad(E)=70.612 E(BOND)=283.530 E(ANGL)=394.682 | | E(IMPR)=91.881 E(VDW )=18.242 E(CDIH)=25.518 E(NOE )=19.608 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1596.003 E(kin)=784.027 temperature=977.795 | | Etotal =811.976 grad(E)=69.882 E(BOND)=264.818 E(ANGL)=388.714 | | E(IMPR)=96.488 E(VDW )=17.764 E(CDIH)=28.283 E(NOE )=15.909 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1585.657 E(kin)=767.154 temperature=956.752 | | Etotal =818.503 grad(E)=66.776 E(BOND)=266.179 E(ANGL)=381.259 | | E(IMPR)=101.172 E(VDW )=19.033 E(CDIH)=36.253 E(NOE )=14.607 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1621.154 E(kin)=824.604 temperature=1028.401 | | Etotal =796.550 grad(E)=68.459 E(BOND)=299.540 E(ANGL)=339.076 | | E(IMPR)=87.673 E(VDW )=19.005 E(CDIH)=39.902 E(NOE )=11.354 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1577.143 E(kin)=831.995 temperature=1037.618 | | Etotal =745.148 grad(E)=67.248 E(BOND)=269.559 E(ANGL)=338.408 | | E(IMPR)=56.547 E(VDW )=19.974 E(CDIH)=42.274 E(NOE )=18.387 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1605.133 E(kin)=806.119 temperature=1005.347 | | Etotal =799.014 grad(E)=66.615 E(BOND)=254.498 E(ANGL)=395.572 | | E(IMPR)=77.214 E(VDW )=21.237 E(CDIH)=33.729 E(NOE )=16.764 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1603.760 E(kin)=795.022 temperature=991.508 | | Etotal =808.738 grad(E)=67.521 E(BOND)=268.096 E(ANGL)=397.732 | | E(IMPR)=63.369 E(VDW )=22.028 E(CDIH)=32.568 E(NOE )=24.945 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1612.920 E(kin)=816.098 temperature=1017.792 | | Etotal =796.822 grad(E)=68.948 E(BOND)=287.999 E(ANGL)=372.329 | | E(IMPR)=60.475 E(VDW )=23.726 E(CDIH)=31.666 E(NOE )=20.627 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1617.317 E(kin)=807.058 temperature=1006.518 | | Etotal =810.259 grad(E)=66.321 E(BOND)=278.357 E(ANGL)=379.514 | | E(IMPR)=71.205 E(VDW )=25.632 E(CDIH)=33.057 E(NOE )=22.494 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1629.966 E(kin)=766.878 temperature=956.408 | | Etotal =863.088 grad(E)=71.732 E(BOND)=289.061 E(ANGL)=418.708 | | E(IMPR)=84.632 E(VDW )=24.906 E(CDIH)=31.952 E(NOE )=13.828 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1593.257 E(kin)=824.496 temperature=1028.266 | | Etotal =768.761 grad(E)=66.018 E(BOND)=252.234 E(ANGL)=359.793 | | E(IMPR)=91.779 E(VDW )=22.483 E(CDIH)=32.337 E(NOE )=10.136 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1596.512 E(kin)=796.591 temperature=993.464 | | Etotal =799.921 grad(E)=66.750 E(BOND)=290.445 E(ANGL)=343.275 | | E(IMPR)=80.016 E(VDW )=18.193 E(CDIH)=40.404 E(NOE )=27.587 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1576.381 E(kin)=790.828 temperature=986.277 | | Etotal =785.553 grad(E)=69.037 E(BOND)=284.312 E(ANGL)=358.255 | | E(IMPR)=88.959 E(VDW )=15.934 E(CDIH)=27.237 E(NOE )=10.856 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1588.409 E(kin)=800.828 temperature=998.748 | | Etotal =787.581 grad(E)=67.432 E(BOND)=308.653 E(ANGL)=348.021 | | E(IMPR)=74.685 E(VDW )=16.244 E(CDIH)=27.951 E(NOE )=12.027 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1573.670 E(kin)=799.772 temperature=997.431 | | Etotal =773.898 grad(E)=69.211 E(BOND)=288.437 E(ANGL)=355.246 | | E(IMPR)=66.854 E(VDW )=16.015 E(CDIH)=30.070 E(NOE )=17.276 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1591.972 E(kin)=807.771 temperature=1007.408 | | Etotal =784.201 grad(E)=65.768 E(BOND)=262.529 E(ANGL)=376.939 | | E(IMPR)=81.104 E(VDW )=15.779 E(CDIH)=29.823 E(NOE )=18.027 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1600.085 E(kin)=812.477 temperature=1013.277 | | Etotal =787.608 grad(E)=68.879 E(BOND)=296.625 E(ANGL)=345.734 | | E(IMPR)=76.699 E(VDW )=15.404 E(CDIH)=27.647 E(NOE )=25.499 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1612.004 E(kin)=837.399 temperature=1044.358 | | Etotal =774.605 grad(E)=66.030 E(BOND)=266.867 E(ANGL)=338.084 | | E(IMPR)=96.015 E(VDW )=14.405 E(CDIH)=36.300 E(NOE )=22.935 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1636.604 E(kin)=776.050 temperature=967.847 | | Etotal =860.554 grad(E)=69.272 E(BOND)=265.358 E(ANGL)=410.492 | | E(IMPR)=103.815 E(VDW )=14.482 E(CDIH)=41.631 E(NOE )=24.775 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1599.842 E(kin)=778.630 temperature=971.064 | | Etotal =821.212 grad(E)=67.271 E(BOND)=294.301 E(ANGL)=372.447 | | E(IMPR)=70.111 E(VDW )=14.774 E(CDIH)=45.543 E(NOE )=24.038 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1620.783 E(kin)=779.607 temperature=972.282 | | Etotal =841.176 grad(E)=67.798 E(BOND)=277.242 E(ANGL)=423.997 | | E(IMPR)=60.630 E(VDW )=16.663 E(CDIH)=46.796 E(NOE )=15.849 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1630.808 E(kin)=813.134 temperature=1014.095 | | Etotal =817.675 grad(E)=66.506 E(BOND)=282.686 E(ANGL)=372.854 | | E(IMPR)=68.300 E(VDW )=17.315 E(CDIH)=52.775 E(NOE )=23.744 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1605.617 E(kin)=803.615 temperature=1002.224 | | Etotal =802.001 grad(E)=69.374 E(BOND)=262.154 E(ANGL)=379.932 | | E(IMPR)=79.287 E(VDW )=15.698 E(CDIH)=43.200 E(NOE )=21.730 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1627.179 E(kin)=799.404 temperature=996.972 | | Etotal =827.775 grad(E)=69.872 E(BOND)=282.710 E(ANGL)=374.550 | | E(IMPR)=85.435 E(VDW )=15.264 E(CDIH)=35.978 E(NOE )=33.838 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1622.348 E(kin)=779.860 temperature=972.598 | | Etotal =842.489 grad(E)=69.710 E(BOND)=265.404 E(ANGL)=419.631 | | E(IMPR)=89.094 E(VDW )=16.685 E(CDIH)=33.108 E(NOE )=18.567 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1592.540 E(kin)=828.952 temperature=1033.823 | | Etotal =763.588 grad(E)=64.606 E(BOND)=277.589 E(ANGL)=336.919 | | E(IMPR)=80.745 E(VDW )=17.168 E(CDIH)=42.055 E(NOE )=9.112 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1602.959 E(kin)=843.553 temperature=1052.033 | | Etotal =759.406 grad(E)=66.298 E(BOND)=301.584 E(ANGL)=322.620 | | E(IMPR)=71.508 E(VDW )=16.701 E(CDIH)=41.133 E(NOE )=5.860 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1615.314 E(kin)=856.419 temperature=1068.079 | | Etotal =758.895 grad(E)=65.694 E(BOND)=243.817 E(ANGL)=368.781 | | E(IMPR)=84.559 E(VDW )=16.257 E(CDIH)=33.526 E(NOE )=11.954 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1612.991 E(kin)=755.545 temperature=942.274 | | Etotal =857.447 grad(E)=70.883 E(BOND)=327.417 E(ANGL)=379.020 | | E(IMPR)=85.391 E(VDW )=16.281 E(CDIH)=33.878 E(NOE )=15.459 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1604.526 E(kin)=827.837 temperature=1032.433 | | Etotal =776.689 grad(E)=65.149 E(BOND)=256.254 E(ANGL)=350.441 | | E(IMPR)=77.053 E(VDW )=16.087 E(CDIH)=48.187 E(NOE )=28.666 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1591.516 E(kin)=808.448 temperature=1008.252 | | Etotal =783.068 grad(E)=66.049 E(BOND)=270.861 E(ANGL)=356.594 | | E(IMPR)=73.672 E(VDW )=16.984 E(CDIH)=43.776 E(NOE )=21.180 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1607.800 E(kin)=814.032 temperature=1015.216 | | Etotal =793.768 grad(E)=67.974 E(BOND)=277.654 E(ANGL)=363.111 | | E(IMPR)=83.400 E(VDW )=17.629 E(CDIH)=41.456 E(NOE )=10.518 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1613.362 E(kin)=786.464 temperature=980.835 | | Etotal =826.897 grad(E)=67.247 E(BOND)=254.905 E(ANGL)=400.976 | | E(IMPR)=93.514 E(VDW )=17.976 E(CDIH)=47.317 E(NOE )=12.210 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1617.577 E(kin)=777.989 temperature=970.265 | | Etotal =839.588 grad(E)=69.875 E(BOND)=325.190 E(ANGL)=347.587 | | E(IMPR)=89.280 E(VDW )=18.340 E(CDIH)=47.890 E(NOE )=11.300 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1655.046 E(kin)=820.921 temperature=1023.807 | | Etotal =834.125 grad(E)=66.994 E(BOND)=308.011 E(ANGL)=371.525 | | E(IMPR)=79.044 E(VDW )=18.198 E(CDIH)=44.791 E(NOE )=12.556 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1646.116 E(kin)=777.419 temperature=969.554 | | Etotal =868.697 grad(E)=70.068 E(BOND)=286.075 E(ANGL)=383.867 | | E(IMPR)=117.557 E(VDW )=17.362 E(CDIH)=44.518 E(NOE )=19.318 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1610.631 E(kin)=837.003 temperature=1043.864 | | Etotal =773.628 grad(E)=65.243 E(BOND)=256.695 E(ANGL)=363.698 | | E(IMPR)=67.174 E(VDW )=16.993 E(CDIH)=38.064 E(NOE )=31.003 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1635.854 E(kin)=784.326 temperature=978.168 | | Etotal =851.528 grad(E)=70.338 E(BOND)=297.141 E(ANGL)=381.256 | | E(IMPR)=80.794 E(VDW )=16.708 E(CDIH)=39.444 E(NOE )=36.185 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1635.041 E(kin)=830.286 temperature=1035.487 | | Etotal =804.755 grad(E)=67.809 E(BOND)=279.875 E(ANGL)=357.524 | | E(IMPR)=76.880 E(VDW )=16.666 E(CDIH)=49.335 E(NOE )=24.475 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1622.800 E(kin)=764.543 temperature=953.495 | | Etotal =858.257 grad(E)=69.774 E(BOND)=299.606 E(ANGL)=400.897 | | E(IMPR)=71.238 E(VDW )=15.674 E(CDIH)=46.476 E(NOE )=24.365 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1645.392 E(kin)=808.672 temperature=1008.531 | | Etotal =836.719 grad(E)=66.872 E(BOND)=281.150 E(ANGL)=391.099 | | E(IMPR)=78.676 E(VDW )=15.909 E(CDIH)=48.655 E(NOE )=21.231 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1614.432 E(kin)=825.153 temperature=1029.086 | | Etotal =789.279 grad(E)=67.381 E(BOND)=277.818 E(ANGL)=356.936 | | E(IMPR)=79.014 E(VDW )=16.499 E(CDIH)=41.774 E(NOE )=17.237 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1587.345 E(kin)=822.314 temperature=1025.545 | | Etotal =765.030 grad(E)=67.592 E(BOND)=266.815 E(ANGL)=367.816 | | E(IMPR)=56.359 E(VDW )=16.471 E(CDIH)=39.105 E(NOE )=18.465 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1575.843 E(kin)=778.805 temperature=971.282 | | Etotal =797.039 grad(E)=70.534 E(BOND)=310.767 E(ANGL)=339.681 | | E(IMPR)=74.174 E(VDW )=16.812 E(CDIH)=35.976 E(NOE )=19.627 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1620.560 E(kin)=809.410 temperature=1009.451 | | Etotal =811.150 grad(E)=70.715 E(BOND)=312.991 E(ANGL)=348.127 | | E(IMPR)=87.588 E(VDW )=15.479 E(CDIH)=30.923 E(NOE )=16.043 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1644.900 E(kin)=798.794 temperature=996.212 | | Etotal =846.105 grad(E)=69.875 E(BOND)=300.846 E(ANGL)=382.111 | | E(IMPR)=86.420 E(VDW )=15.856 E(CDIH)=37.059 E(NOE )=23.814 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1617.154 E(kin)=798.201 temperature=995.472 | | Etotal =818.954 grad(E)=68.038 E(BOND)=287.371 E(ANGL)=358.894 | | E(IMPR)=99.294 E(VDW )=15.392 E(CDIH)=36.926 E(NOE )=21.077 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1634.482 E(kin)=791.349 temperature=986.927 | | Etotal =843.132 grad(E)=71.081 E(BOND)=295.626 E(ANGL)=385.987 | | E(IMPR)=80.982 E(VDW )=16.705 E(CDIH)=40.624 E(NOE )=23.208 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1621.897 E(kin)=809.574 temperature=1009.655 | | Etotal =812.323 grad(E)=67.418 E(BOND)=284.322 E(ANGL)=382.031 | | E(IMPR)=79.499 E(VDW )=19.080 E(CDIH)=36.110 E(NOE )=11.281 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1614.237 E(kin)=795.678 temperature=992.326 | | Etotal =818.559 grad(E)=67.668 E(BOND)=293.948 E(ANGL)=377.072 | | E(IMPR)=73.919 E(VDW )=19.709 E(CDIH)=39.565 E(NOE )=14.346 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1649.383 E(kin)=768.334 temperature=958.224 | | Etotal =881.049 grad(E)=67.882 E(BOND)=307.272 E(ANGL)=395.882 | | E(IMPR)=89.092 E(VDW )=22.953 E(CDIH)=44.996 E(NOE )=20.854 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1630.317 E(kin)=804.423 temperature=1003.232 | | Etotal =825.894 grad(E)=67.503 E(BOND)=269.730 E(ANGL)=402.975 | | E(IMPR)=74.063 E(VDW )=24.489 E(CDIH)=37.740 E(NOE )=16.897 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1626.043 E(kin)=869.582 temperature=1084.495 | | Etotal =756.461 grad(E)=65.465 E(BOND)=236.421 E(ANGL)=355.864 | | E(IMPR)=81.517 E(VDW )=23.111 E(CDIH)=36.806 E(NOE )=22.743 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1602.108 E(kin)=753.385 temperature=939.580 | | Etotal =848.722 grad(E)=68.567 E(BOND)=300.865 E(ANGL)=370.654 | | E(IMPR)=98.627 E(VDW )=22.310 E(CDIH)=43.626 E(NOE )=12.640 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1620.672 E(kin)=801.017 temperature=998.984 | | Etotal =819.655 grad(E)=66.569 E(BOND)=280.650 E(ANGL)=380.579 | | E(IMPR)=76.912 E(VDW )=20.106 E(CDIH)=44.218 E(NOE )=17.190 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1628.610 E(kin)=760.908 temperature=948.962 | | Etotal =867.702 grad(E)=69.707 E(BOND)=313.365 E(ANGL)=383.550 | | E(IMPR)=82.256 E(VDW )=18.948 E(CDIH)=41.375 E(NOE )=28.208 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1644.233 E(kin)=750.790 temperature=936.344 | | Etotal =893.443 grad(E)=67.557 E(BOND)=265.450 E(ANGL)=447.241 | | E(IMPR)=84.561 E(VDW )=20.308 E(CDIH)=47.745 E(NOE )=28.138 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1627.242 E(kin)=769.224 temperature=959.334 | | Etotal =858.018 grad(E)=68.163 E(BOND)=322.174 E(ANGL)=383.950 | | E(IMPR)=69.329 E(VDW )=22.917 E(CDIH)=36.680 E(NOE )=22.968 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1633.130 E(kin)=850.136 temperature=1060.243 | | Etotal =782.994 grad(E)=65.063 E(BOND)=256.903 E(ANGL)=371.963 | | E(IMPR)=74.820 E(VDW )=24.811 E(CDIH)=39.791 E(NOE )=14.706 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1643.231 E(kin)=729.585 temperature=909.898 | | Etotal =913.645 grad(E)=71.819 E(BOND)=333.582 E(ANGL)=406.892 | | E(IMPR)=84.786 E(VDW )=25.508 E(CDIH)=42.804 E(NOE )=20.073 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1593.985 E(kin)=788.627 temperature=983.532 | | Etotal =805.358 grad(E)=67.891 E(BOND)=276.462 E(ANGL)=375.323 | | E(IMPR)=73.909 E(VDW )=23.975 E(CDIH)=29.884 E(NOE )=25.804 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1615.219 E(kin)=773.077 temperature=964.139 | | Etotal =842.142 grad(E)=68.547 E(BOND)=300.374 E(ANGL)=390.351 | | E(IMPR)=71.965 E(VDW )=22.433 E(CDIH)=31.063 E(NOE )=25.956 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1616.164 E(kin)=767.962 temperature=957.760 | | Etotal =848.202 grad(E)=66.008 E(BOND)=286.776 E(ANGL)=386.485 | | E(IMPR)=88.776 E(VDW )=23.981 E(CDIH)=35.204 E(NOE )=26.979 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1622.268 E(kin)=825.017 temperature=1028.915 | | Etotal =797.251 grad(E)=67.748 E(BOND)=291.949 E(ANGL)=344.244 | | E(IMPR)=83.697 E(VDW )=21.699 E(CDIH)=42.618 E(NOE )=13.044 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1639.360 E(kin)=807.466 temperature=1007.026 | | Etotal =831.895 grad(E)=64.763 E(BOND)=301.294 E(ANGL)=377.988 | | E(IMPR)=75.971 E(VDW )=22.834 E(CDIH)=40.397 E(NOE )=13.412 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1610.879 E(kin)=801.748 temperature=999.895 | | Etotal =809.131 grad(E)=65.797 E(BOND)=270.075 E(ANGL)=372.670 | | E(IMPR)=76.732 E(VDW )=23.273 E(CDIH)=41.526 E(NOE )=24.855 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1661.984 E(kin)=757.545 temperature=944.768 | | Etotal =904.439 grad(E)=69.200 E(BOND)=262.612 E(ANGL)=434.647 | | E(IMPR)=112.428 E(VDW )=24.995 E(CDIH)=48.239 E(NOE )=21.518 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1638.241 E(kin)=802.569 temperature=1000.920 | | Etotal =835.672 grad(E)=67.456 E(BOND)=267.884 E(ANGL)=395.327 | | E(IMPR)=96.202 E(VDW )=25.498 E(CDIH)=38.030 E(NOE )=12.731 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1606.603 E(kin)=810.575 temperature=1010.905 | | Etotal =796.027 grad(E)=67.043 E(BOND)=272.137 E(ANGL)=349.998 | | E(IMPR)=91.621 E(VDW )=23.389 E(CDIH)=36.396 E(NOE )=22.487 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1638.118 E(kin)=829.581 temperature=1034.608 | | Etotal =808.536 grad(E)=66.473 E(BOND)=296.009 E(ANGL)=355.533 | | E(IMPR)=77.511 E(VDW )=23.327 E(CDIH)=38.655 E(NOE )=17.501 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1636.539 E(kin)=779.949 temperature=972.710 | | Etotal =856.590 grad(E)=67.256 E(BOND)=274.026 E(ANGL)=417.116 | | E(IMPR)=80.990 E(VDW )=22.327 E(CDIH)=44.720 E(NOE )=17.411 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1618.709 E(kin)=788.281 temperature=983.101 | | Etotal =830.428 grad(E)=67.798 E(BOND)=273.432 E(ANGL)=390.001 | | E(IMPR)=90.037 E(VDW )=20.674 E(CDIH)=40.226 E(NOE )=16.058 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1616.623 E(kin)=808.249 temperature=1008.004 | | Etotal =808.374 grad(E)=67.885 E(BOND)=262.183 E(ANGL)=385.581 | | E(IMPR)=88.006 E(VDW )=20.679 E(CDIH)=35.076 E(NOE )=16.848 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1655.215 E(kin)=818.906 temperature=1021.295 | | Etotal =836.308 grad(E)=65.197 E(BOND)=272.520 E(ANGL)=382.787 | | E(IMPR)=107.368 E(VDW )=21.984 E(CDIH)=35.027 E(NOE )=16.622 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1649.045 E(kin)=799.757 temperature=997.413 | | Etotal =849.288 grad(E)=64.274 E(BOND)=286.622 E(ANGL)=399.743 | | E(IMPR)=85.144 E(VDW )=21.122 E(CDIH)=46.334 E(NOE )=10.322 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1632.462 E(kin)=772.375 temperature=963.263 | | Etotal =860.087 grad(E)=67.105 E(BOND)=277.347 E(ANGL)=408.088 | | E(IMPR)=88.931 E(VDW )=22.321 E(CDIH)=35.473 E(NOE )=27.927 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1597.217 E(kin)=795.297 temperature=991.850 | | Etotal =801.920 grad(E)=64.236 E(BOND)=255.638 E(ANGL)=382.951 | | E(IMPR)=89.432 E(VDW )=22.839 E(CDIH)=35.820 E(NOE )=15.239 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1620.109 E(kin)=813.833 temperature=1014.967 | | Etotal =806.276 grad(E)=64.866 E(BOND)=260.823 E(ANGL)=413.772 | | E(IMPR)=63.936 E(VDW )=25.384 E(CDIH)=34.636 E(NOE )=7.725 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1635.998 E(kin)=731.413 temperature=912.178 | | Etotal =904.585 grad(E)=70.114 E(BOND)=266.704 E(ANGL)=443.962 | | E(IMPR)=103.424 E(VDW )=25.235 E(CDIH)=45.806 E(NOE )=19.454 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1626.135 E(kin)=831.628 temperature=1037.161 | | Etotal =794.507 grad(E)=65.263 E(BOND)=268.887 E(ANGL)=348.078 | | E(IMPR)=89.859 E(VDW )=23.995 E(CDIH)=50.898 E(NOE )=12.790 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1649.783 E(kin)=772.619 temperature=963.567 | | Etotal =877.165 grad(E)=67.481 E(BOND)=278.438 E(ANGL)=405.391 | | E(IMPR)=101.278 E(VDW )=25.905 E(CDIH)=53.703 E(NOE )=12.450 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1656.021 E(kin)=809.275 temperature=1009.284 | | Etotal =846.746 grad(E)=67.973 E(BOND)=292.292 E(ANGL)=377.892 | | E(IMPR)=81.341 E(VDW )=24.604 E(CDIH)=51.841 E(NOE )=18.775 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1644.479 E(kin)=828.389 temperature=1033.121 | | Etotal =816.090 grad(E)=64.599 E(BOND)=252.627 E(ANGL)=388.184 | | E(IMPR)=86.107 E(VDW )=23.518 E(CDIH)=52.666 E(NOE )=12.986 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1638.331 E(kin)=771.565 temperature=962.253 | | Etotal =866.767 grad(E)=67.140 E(BOND)=283.303 E(ANGL)=392.700 | | E(IMPR)=105.898 E(VDW )=23.543 E(CDIH)=41.792 E(NOE )=19.530 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1637.910 E(kin)=833.115 temperature=1039.015 | | Etotal =804.795 grad(E)=65.595 E(BOND)=259.319 E(ANGL)=364.820 | | E(IMPR)=92.870 E(VDW )=21.777 E(CDIH)=46.158 E(NOE )=19.851 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1624.000 E(kin)=765.245 temperature=954.371 | | Etotal =858.755 grad(E)=66.219 E(BOND)=281.461 E(ANGL)=400.484 | | E(IMPR)=96.726 E(VDW )=19.179 E(CDIH)=49.318 E(NOE )=11.588 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1609.468 E(kin)=796.786 temperature=993.707 | | Etotal =812.682 grad(E)=64.288 E(BOND)=267.433 E(ANGL)=380.740 | | E(IMPR)=90.569 E(VDW )=19.443 E(CDIH)=39.855 E(NOE )=14.641 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1623.350 E(kin)=745.121 temperature=929.273 | | Etotal =878.229 grad(E)=67.928 E(BOND)=299.507 E(ANGL)=410.528 | | E(IMPR)=84.967 E(VDW )=19.292 E(CDIH)=43.978 E(NOE )=19.957 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1621.504 E(kin)=826.512 temperature=1030.780 | | Etotal =794.992 grad(E)=65.071 E(BOND)=264.102 E(ANGL)=365.719 | | E(IMPR)=73.167 E(VDW )=21.204 E(CDIH)=48.415 E(NOE )=22.386 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1649.587 E(kin)=793.450 temperature=989.547 | | Etotal =856.137 grad(E)=67.511 E(BOND)=275.351 E(ANGL)=432.387 | | E(IMPR)=78.967 E(VDW )=21.046 E(CDIH)=37.184 E(NOE )=11.202 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1630.506 E(kin)=782.440 temperature=975.816 | | Etotal =848.066 grad(E)=66.970 E(BOND)=244.983 E(ANGL)=444.988 | | E(IMPR)=88.545 E(VDW )=22.072 E(CDIH)=32.990 E(NOE )=14.489 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1632.581 E(kin)=782.291 temperature=975.630 | | Etotal =850.290 grad(E)=68.320 E(BOND)=296.705 E(ANGL)=404.689 | | E(IMPR)=76.659 E(VDW )=23.570 E(CDIH)=36.236 E(NOE )=12.432 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1624.562 E(kin)=790.080 temperature=985.344 | | Etotal =834.482 grad(E)=67.121 E(BOND)=254.808 E(ANGL)=398.044 | | E(IMPR)=99.099 E(VDW )=25.267 E(CDIH)=36.781 E(NOE )=20.482 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1614.793 E(kin)=819.858 temperature=1022.482 | | Etotal =794.935 grad(E)=63.992 E(BOND)=258.526 E(ANGL)=356.462 | | E(IMPR)=94.675 E(VDW )=26.227 E(CDIH)=40.939 E(NOE )=18.106 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1613.912 E(kin)=801.355 temperature=999.406 | | Etotal =812.557 grad(E)=66.853 E(BOND)=281.996 E(ANGL)=373.926 | | E(IMPR)=76.408 E(VDW )=25.868 E(CDIH)=38.410 E(NOE )=15.949 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1621.918 E(kin)=806.355 temperature=1005.641 | | Etotal =815.563 grad(E)=65.681 E(BOND)=264.992 E(ANGL)=398.884 | | E(IMPR)=64.496 E(VDW )=25.133 E(CDIH)=53.124 E(NOE )=8.934 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1646.966 E(kin)=797.895 temperature=995.091 | | Etotal =849.071 grad(E)=65.677 E(BOND)=259.703 E(ANGL)=400.110 | | E(IMPR)=97.842 E(VDW )=23.287 E(CDIH)=53.215 E(NOE )=14.914 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1652.909 E(kin)=791.085 temperature=986.597 | | Etotal =861.824 grad(E)=68.305 E(BOND)=297.847 E(ANGL)=406.705 | | E(IMPR)=74.560 E(VDW )=23.330 E(CDIH)=48.404 E(NOE )=10.977 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1611.930 E(kin)=818.241 temperature=1020.465 | | Etotal =793.689 grad(E)=66.625 E(BOND)=265.593 E(ANGL)=370.648 | | E(IMPR)=72.754 E(VDW )=23.792 E(CDIH)=36.231 E(NOE )=24.671 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1632.368 E(kin)=756.776 temperature=943.810 | | Etotal =875.591 grad(E)=69.087 E(BOND)=294.282 E(ANGL)=391.552 | | E(IMPR)=107.575 E(VDW )=25.204 E(CDIH)=30.456 E(NOE )=26.522 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1628.571 E(kin)=786.461 temperature=980.830 | | Etotal =842.110 grad(E)=68.350 E(BOND)=300.747 E(ANGL)=373.748 | | E(IMPR)=72.928 E(VDW )=25.867 E(CDIH)=44.105 E(NOE )=24.715 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1614.057 E(kin)=811.953 temperature=1012.623 | | Etotal =802.104 grad(E)=64.819 E(BOND)=268.477 E(ANGL)=378.908 | | E(IMPR)=73.899 E(VDW )=26.481 E(CDIH)=37.631 E(NOE )=16.708 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3006.752 E(kin)=775.163 temperature=966.740 | | Etotal =2231.589 grad(E)=158.664 E(BOND)=245.535 E(ANGL)=1019.233 | | E(IMPR)=875.571 E(VDW )=25.724 E(CDIH)=39.837 E(NOE )=25.687 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1835.665 E(kin)=905.805 temperature=1129.670 | | Etotal =929.860 grad(E)=101.269 E(BOND)=287.635 E(ANGL)=397.860 | | E(IMPR)=150.345 E(VDW )=23.965 E(CDIH)=45.185 E(NOE )=24.869 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1765.773 E(kin)=860.214 temperature=1072.812 | | Etotal =905.559 grad(E)=96.597 E(BOND)=281.690 E(ANGL)=389.840 | | E(IMPR)=146.582 E(VDW )=23.740 E(CDIH)=41.884 E(NOE )=21.822 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1736.589 E(kin)=844.494 temperature=1053.206 | | Etotal =892.095 grad(E)=93.797 E(BOND)=282.851 E(ANGL)=371.756 | | E(IMPR)=159.990 E(VDW )=22.822 E(CDIH)=35.319 E(NOE )=19.357 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1738.482 E(kin)=809.077 temperature=1009.036 | | Etotal =929.405 grad(E)=96.607 E(BOND)=302.408 E(ANGL)=440.795 | | E(IMPR)=104.908 E(VDW )=22.309 E(CDIH)=37.899 E(NOE )=21.086 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1744.226 E(kin)=811.623 temperature=1012.212 | | Etotal =932.603 grad(E)=99.753 E(BOND)=275.827 E(ANGL)=433.157 | | E(IMPR)=142.441 E(VDW )=21.927 E(CDIH)=35.326 E(NOE )=23.925 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1727.000 E(kin)=779.790 temperature=972.511 | | Etotal =947.209 grad(E)=102.949 E(BOND)=332.038 E(ANGL)=429.633 | | E(IMPR)=114.885 E(VDW )=20.086 E(CDIH)=34.721 E(NOE )=15.846 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1719.703 E(kin)=816.393 temperature=1018.160 | | Etotal =903.310 grad(E)=98.064 E(BOND)=287.816 E(ANGL)=399.983 | | E(IMPR)=144.870 E(VDW )=19.392 E(CDIH)=34.807 E(NOE )=16.443 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1710.311 E(kin)=836.067 temperature=1042.697 | | Etotal =874.244 grad(E)=93.810 E(BOND)=271.556 E(ANGL)=404.681 | | E(IMPR)=122.864 E(VDW )=17.912 E(CDIH)=33.213 E(NOE )=24.019 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1737.641 E(kin)=779.843 temperature=972.577 | | Etotal =957.798 grad(E)=98.855 E(BOND)=316.107 E(ANGL)=438.870 | | E(IMPR)=136.364 E(VDW )=18.262 E(CDIH)=33.016 E(NOE )=15.180 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1719.026 E(kin)=770.638 temperature=961.097 | | Etotal =948.388 grad(E)=100.176 E(BOND)=292.994 E(ANGL)=451.008 | | E(IMPR)=124.498 E(VDW )=18.402 E(CDIH)=42.251 E(NOE )=19.235 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1738.137 E(kin)=866.874 temperature=1081.117 | | Etotal =871.263 grad(E)=98.749 E(BOND)=318.824 E(ANGL)=357.385 | | E(IMPR)=119.598 E(VDW )=17.947 E(CDIH)=37.771 E(NOE )=19.738 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1713.269 E(kin)=782.732 temperature=976.180 | | Etotal =930.537 grad(E)=96.745 E(BOND)=263.534 E(ANGL)=457.981 | | E(IMPR)=144.739 E(VDW )=17.860 E(CDIH)=32.213 E(NOE )=14.209 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1724.717 E(kin)=841.742 temperature=1049.774 | | Etotal =882.975 grad(E)=94.436 E(BOND)=263.557 E(ANGL)=415.048 | | E(IMPR)=126.322 E(VDW )=16.257 E(CDIH)=36.750 E(NOE )=25.041 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1720.509 E(kin)=850.835 temperature=1061.114 | | Etotal =869.674 grad(E)=93.544 E(BOND)=308.349 E(ANGL)=381.709 | | E(IMPR)=99.785 E(VDW )=16.234 E(CDIH)=39.691 E(NOE )=23.905 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1701.577 E(kin)=788.834 temperature=983.791 | | Etotal =912.742 grad(E)=95.781 E(BOND)=325.411 E(ANGL)=396.316 | | E(IMPR)=122.851 E(VDW )=15.914 E(CDIH)=28.924 E(NOE )=23.326 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1697.806 E(kin)=828.329 temperature=1033.046 | | Etotal =869.477 grad(E)=95.735 E(BOND)=287.891 E(ANGL)=397.473 | | E(IMPR)=117.637 E(VDW )=15.983 E(CDIH)=30.107 E(NOE )=20.386 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1682.472 E(kin)=804.810 temperature=1003.714 | | Etotal =877.662 grad(E)=94.774 E(BOND)=305.056 E(ANGL)=390.905 | | E(IMPR)=126.106 E(VDW )=15.487 E(CDIH)=25.843 E(NOE )=14.265 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1665.432 E(kin)=752.617 temperature=938.622 | | Etotal =912.815 grad(E)=96.442 E(BOND)=335.115 E(ANGL)=402.376 | | E(IMPR)=115.462 E(VDW )=15.118 E(CDIH)=30.315 E(NOE )=14.428 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1726.686 E(kin)=803.168 temperature=1001.667 | | Etotal =923.518 grad(E)=102.853 E(BOND)=289.659 E(ANGL)=447.730 | | E(IMPR)=115.061 E(VDW )=15.867 E(CDIH)=36.794 E(NOE )=18.407 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1713.345 E(kin)=785.272 temperature=979.348 | | Etotal =928.073 grad(E)=103.781 E(BOND)=307.614 E(ANGL)=416.547 | | E(IMPR)=134.047 E(VDW )=16.043 E(CDIH)=31.543 E(NOE )=22.280 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1706.736 E(kin)=783.214 temperature=976.781 | | Etotal =923.522 grad(E)=98.090 E(BOND)=291.447 E(ANGL)=456.902 | | E(IMPR)=109.533 E(VDW )=16.409 E(CDIH)=26.703 E(NOE )=22.528 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1704.254 E(kin)=832.878 temperature=1038.720 | | Etotal =871.376 grad(E)=93.289 E(BOND)=313.808 E(ANGL)=397.187 | | E(IMPR)=99.818 E(VDW )=15.149 E(CDIH)=26.252 E(NOE )=19.162 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1684.607 E(kin)=799.648 temperature=997.277 | | Etotal =884.959 grad(E)=94.057 E(BOND)=306.057 E(ANGL)=396.022 | | E(IMPR)=108.371 E(VDW )=14.986 E(CDIH)=30.388 E(NOE )=29.135 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1704.587 E(kin)=808.105 temperature=1007.824 | | Etotal =896.482 grad(E)=98.018 E(BOND)=321.471 E(ANGL)=398.797 | | E(IMPR)=107.899 E(VDW )=15.274 E(CDIH)=31.737 E(NOE )=21.304 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1698.120 E(kin)=722.238 temperature=900.735 | | Etotal =975.882 grad(E)=100.326 E(BOND)=322.530 E(ANGL)=460.966 | | E(IMPR)=128.105 E(VDW )=15.686 E(CDIH)=36.103 E(NOE )=12.493 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1715.850 E(kin)=768.725 temperature=958.711 | | Etotal =947.125 grad(E)=104.231 E(BOND)=326.758 E(ANGL)=437.167 | | E(IMPR)=117.936 E(VDW )=15.652 E(CDIH)=34.709 E(NOE )=14.904 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1692.550 E(kin)=766.874 temperature=956.403 | | Etotal =925.676 grad(E)=96.953 E(BOND)=325.606 E(ANGL)=433.214 | | E(IMPR)=95.854 E(VDW )=14.739 E(CDIH)=33.459 E(NOE )=22.804 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1703.666 E(kin)=816.786 temperature=1018.650 | | Etotal =886.880 grad(E)=96.733 E(BOND)=280.167 E(ANGL)=422.074 | | E(IMPR)=119.691 E(VDW )=14.715 E(CDIH)=28.307 E(NOE )=21.926 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1688.058 E(kin)=743.111 temperature=926.767 | | Etotal =944.947 grad(E)=99.944 E(BOND)=300.404 E(ANGL)=474.900 | | E(IMPR)=112.645 E(VDW )=14.730 E(CDIH)=25.338 E(NOE )=16.931 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1709.151 E(kin)=774.723 temperature=966.192 | | Etotal =934.428 grad(E)=102.755 E(BOND)=309.684 E(ANGL)=422.297 | | E(IMPR)=143.764 E(VDW )=14.097 E(CDIH)=21.664 E(NOE )=22.922 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1686.123 E(kin)=824.946 temperature=1028.827 | | Etotal =861.178 grad(E)=96.899 E(BOND)=294.665 E(ANGL)=374.128 | | E(IMPR)=127.583 E(VDW )=13.396 E(CDIH)=23.576 E(NOE )=27.829 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1694.201 E(kin)=846.835 temperature=1056.126 | | Etotal =847.367 grad(E)=97.126 E(BOND)=274.128 E(ANGL)=408.343 | | E(IMPR)=102.119 E(VDW )=13.762 E(CDIH)=25.544 E(NOE )=23.471 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1693.253 E(kin)=773.991 temperature=965.278 | | Etotal =919.262 grad(E)=98.331 E(BOND)=316.525 E(ANGL)=429.660 | | E(IMPR)=115.354 E(VDW )=13.996 E(CDIH)=27.645 E(NOE )=16.081 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1695.472 E(kin)=814.937 temperature=1016.345 | | Etotal =880.534 grad(E)=99.040 E(BOND)=302.193 E(ANGL)=426.822 | | E(IMPR)=87.304 E(VDW )=13.951 E(CDIH)=27.524 E(NOE )=22.740 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1688.286 E(kin)=815.131 temperature=1016.586 | | Etotal =873.155 grad(E)=96.195 E(BOND)=300.635 E(ANGL)=395.626 | | E(IMPR)=117.060 E(VDW )=13.972 E(CDIH)=30.596 E(NOE )=15.264 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1657.036 E(kin)=806.880 temperature=1006.296 | | Etotal =850.156 grad(E)=95.416 E(BOND)=333.258 E(ANGL)=370.624 | | E(IMPR)=94.134 E(VDW )=13.718 E(CDIH)=26.261 E(NOE )=12.161 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1705.294 E(kin)=734.173 temperature=915.620 | | Etotal =971.121 grad(E)=102.231 E(BOND)=313.077 E(ANGL)=434.097 | | E(IMPR)=160.324 E(VDW )=13.603 E(CDIH)=29.175 E(NOE )=20.847 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1708.324 E(kin)=793.280 temperature=989.335 | | Etotal =915.045 grad(E)=101.033 E(BOND)=342.124 E(ANGL)=384.721 | | E(IMPR)=125.695 E(VDW )=14.415 E(CDIH)=33.472 E(NOE )=14.617 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1688.276 E(kin)=770.062 temperature=960.379 | | Etotal =918.214 grad(E)=98.646 E(BOND)=304.978 E(ANGL)=412.305 | | E(IMPR)=135.100 E(VDW )=15.046 E(CDIH)=35.007 E(NOE )=15.778 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1693.663 E(kin)=824.202 temperature=1027.899 | | Etotal =869.461 grad(E)=95.699 E(BOND)=285.139 E(ANGL)=419.820 | | E(IMPR)=89.460 E(VDW )=14.640 E(CDIH)=37.338 E(NOE )=23.064 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1727.150 E(kin)=743.353 temperature=927.069 | | Etotal =983.797 grad(E)=105.572 E(BOND)=321.072 E(ANGL)=465.134 | | E(IMPR)=125.612 E(VDW )=14.053 E(CDIH)=39.321 E(NOE )=18.605 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1701.649 E(kin)=807.501 temperature=1007.070 | | Etotal =894.148 grad(E)=99.337 E(BOND)=325.544 E(ANGL)=383.490 | | E(IMPR)=110.657 E(VDW )=15.698 E(CDIH)=39.298 E(NOE )=19.462 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1699.213 E(kin)=797.090 temperature=994.086 | | Etotal =902.123 grad(E)=97.297 E(BOND)=301.096 E(ANGL)=417.628 | | E(IMPR)=114.365 E(VDW )=16.120 E(CDIH)=33.077 E(NOE )=19.837 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1695.787 E(kin)=833.971 temperature=1040.082 | | Etotal =861.816 grad(E)=98.579 E(BOND)=318.733 E(ANGL)=378.307 | | E(IMPR)=100.099 E(VDW )=15.437 E(CDIH)=31.146 E(NOE )=18.094 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1676.388 E(kin)=753.442 temperature=939.651 | | Etotal =922.945 grad(E)=99.777 E(BOND)=307.814 E(ANGL)=448.670 | | E(IMPR)=107.333 E(VDW )=13.274 E(CDIH)=23.610 E(NOE )=22.245 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1678.491 E(kin)=827.515 temperature=1032.031 | | Etotal =850.977 grad(E)=96.686 E(BOND)=257.129 E(ANGL)=410.458 | | E(IMPR)=127.099 E(VDW )=12.698 E(CDIH)=22.870 E(NOE )=20.723 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1700.308 E(kin)=815.972 temperature=1017.636 | | Etotal =884.335 grad(E)=97.357 E(BOND)=301.157 E(ANGL)=401.505 | | E(IMPR)=125.010 E(VDW )=13.790 E(CDIH)=25.819 E(NOE )=17.055 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1687.453 E(kin)=787.516 temperature=982.147 | | Etotal =899.937 grad(E)=101.193 E(BOND)=300.290 E(ANGL)=386.589 | | E(IMPR)=140.754 E(VDW )=15.104 E(CDIH)=30.517 E(NOE )=26.683 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1699.896 E(kin)=815.147 temperature=1016.606 | | Etotal =884.749 grad(E)=97.236 E(BOND)=325.953 E(ANGL)=379.308 | | E(IMPR)=101.121 E(VDW )=15.722 E(CDIH)=42.588 E(NOE )=20.057 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1702.101 E(kin)=831.472 temperature=1036.966 | | Etotal =870.630 grad(E)=100.204 E(BOND)=263.837 E(ANGL)=376.403 | | E(IMPR)=159.551 E(VDW )=14.706 E(CDIH)=34.130 E(NOE )=22.002 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1701.966 E(kin)=791.154 temperature=986.684 | | Etotal =910.812 grad(E)=100.695 E(BOND)=282.612 E(ANGL)=427.772 | | E(IMPR)=126.394 E(VDW )=15.596 E(CDIH)=34.549 E(NOE )=23.888 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1725.451 E(kin)=781.042 temperature=974.073 | | Etotal =944.409 grad(E)=102.330 E(BOND)=328.806 E(ANGL)=406.361 | | E(IMPR)=136.081 E(VDW )=16.034 E(CDIH)=34.328 E(NOE )=22.798 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1698.452 E(kin)=804.172 temperature=1002.919 | | Etotal =894.281 grad(E)=97.392 E(BOND)=297.023 E(ANGL)=383.638 | | E(IMPR)=134.091 E(VDW )=15.582 E(CDIH)=36.349 E(NOE )=27.598 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1718.112 E(kin)=785.940 temperature=980.180 | | Etotal =932.172 grad(E)=98.753 E(BOND)=345.871 E(ANGL)=404.439 | | E(IMPR)=103.635 E(VDW )=15.422 E(CDIH)=41.607 E(NOE )=21.197 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1705.883 E(kin)=777.116 temperature=969.176 | | Etotal =928.767 grad(E)=100.572 E(BOND)=320.429 E(ANGL)=429.341 | | E(IMPR)=109.277 E(VDW )=15.019 E(CDIH)=38.701 E(NOE )=16.001 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1712.093 E(kin)=793.076 temperature=989.081 | | Etotal =919.016 grad(E)=101.257 E(BOND)=309.734 E(ANGL)=419.072 | | E(IMPR)=123.351 E(VDW )=14.457 E(CDIH)=30.604 E(NOE )=21.798 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1690.086 E(kin)=845.389 temperature=1054.322 | | Etotal =844.698 grad(E)=94.004 E(BOND)=322.182 E(ANGL)=362.412 | | E(IMPR)=91.073 E(VDW )=14.427 E(CDIH)=29.994 E(NOE )=24.609 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1717.927 E(kin)=840.025 temperature=1047.633 | | Etotal =877.902 grad(E)=96.705 E(BOND)=266.169 E(ANGL)=422.460 | | E(IMPR)=123.950 E(VDW )=15.516 E(CDIH)=29.053 E(NOE )=20.754 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1693.496 E(kin)=754.893 temperature=941.460 | | Etotal =938.604 grad(E)=101.392 E(BOND)=309.357 E(ANGL)=442.322 | | E(IMPR)=130.768 E(VDW )=17.568 E(CDIH)=21.958 E(NOE )=16.631 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1704.792 E(kin)=799.867 temperature=997.550 | | Etotal =904.924 grad(E)=99.575 E(BOND)=292.983 E(ANGL)=432.743 | | E(IMPR)=117.061 E(VDW )=18.661 E(CDIH)=29.126 E(NOE )=14.350 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1720.518 E(kin)=842.663 temperature=1050.923 | | Etotal =877.855 grad(E)=101.811 E(BOND)=314.495 E(ANGL)=391.351 | | E(IMPR)=110.707 E(VDW )=17.814 E(CDIH)=33.347 E(NOE )=10.141 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1696.015 E(kin)=808.832 temperature=1008.731 | | Etotal =887.183 grad(E)=97.181 E(BOND)=316.303 E(ANGL)=376.847 | | E(IMPR)=128.604 E(VDW )=16.777 E(CDIH)=33.573 E(NOE )=15.079 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1732.054 E(kin)=811.993 temperature=1012.673 | | Etotal =920.061 grad(E)=98.048 E(BOND)=323.519 E(ANGL)=421.231 | | E(IMPR)=102.243 E(VDW )=16.625 E(CDIH)=35.732 E(NOE )=20.711 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1702.128 E(kin)=836.419 temperature=1043.136 | | Etotal =865.709 grad(E)=92.027 E(BOND)=314.045 E(ANGL)=380.133 | | E(IMPR)=105.769 E(VDW )=15.433 E(CDIH)=32.637 E(NOE )=17.692 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1716.325 E(kin)=783.455 temperature=977.081 | | Etotal =932.870 grad(E)=102.428 E(BOND)=294.600 E(ANGL)=453.884 | | E(IMPR)=113.487 E(VDW )=14.561 E(CDIH)=31.203 E(NOE )=25.137 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1710.397 E(kin)=749.062 temperature=934.189 | | Etotal =961.335 grad(E)=101.355 E(BOND)=321.800 E(ANGL)=455.564 | | E(IMPR)=119.417 E(VDW )=14.534 E(CDIH)=33.790 E(NOE )=16.231 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1716.658 E(kin)=830.434 temperature=1035.672 | | Etotal =886.224 grad(E)=93.865 E(BOND)=276.132 E(ANGL)=432.814 | | E(IMPR)=104.514 E(VDW )=14.262 E(CDIH)=39.264 E(NOE )=19.237 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1706.861 E(kin)=803.032 temperature=1001.498 | | Etotal =903.828 grad(E)=99.983 E(BOND)=306.489 E(ANGL)=415.434 | | E(IMPR)=117.489 E(VDW )=13.970 E(CDIH)=31.100 E(NOE )=19.347 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1724.650 E(kin)=788.151 temperature=982.939 | | Etotal =936.499 grad(E)=102.977 E(BOND)=325.928 E(ANGL)=450.243 | | E(IMPR)=100.948 E(VDW )=11.900 E(CDIH)=28.516 E(NOE )=18.964 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1700.722 E(kin)=842.664 temperature=1050.924 | | Etotal =858.058 grad(E)=95.650 E(BOND)=287.095 E(ANGL)=408.694 | | E(IMPR)=98.714 E(VDW )=12.199 E(CDIH)=28.535 E(NOE )=22.822 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1711.846 E(kin)=798.167 temperature=995.429 | | Etotal =913.679 grad(E)=95.209 E(BOND)=303.717 E(ANGL)=437.333 | | E(IMPR)=102.049 E(VDW )=12.816 E(CDIH)=30.087 E(NOE )=27.678 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1697.623 E(kin)=816.501 temperature=1018.295 | | Etotal =881.122 grad(E)=96.214 E(BOND)=278.070 E(ANGL)=438.015 | | E(IMPR)=111.981 E(VDW )=14.541 E(CDIH)=29.743 E(NOE )=8.773 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1702.745 E(kin)=790.463 temperature=985.822 | | Etotal =912.282 grad(E)=99.211 E(BOND)=327.427 E(ANGL)=419.178 | | E(IMPR)=102.087 E(VDW )=13.980 E(CDIH)=33.276 E(NOE )=16.334 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1722.942 E(kin)=772.570 temperature=963.506 | | Etotal =950.373 grad(E)=105.436 E(BOND)=310.175 E(ANGL)=443.154 | | E(IMPR)=133.597 E(VDW )=13.113 E(CDIH)=36.425 E(NOE )=13.910 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1709.998 E(kin)=800.247 temperature=998.024 | | Etotal =909.751 grad(E)=101.976 E(BOND)=301.637 E(ANGL)=439.537 | | E(IMPR)=105.962 E(VDW )=13.210 E(CDIH)=32.990 E(NOE )=16.415 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1713.282 E(kin)=803.315 temperature=1001.851 | | Etotal =909.967 grad(E)=102.551 E(BOND)=343.800 E(ANGL)=406.150 | | E(IMPR)=97.852 E(VDW )=14.060 E(CDIH)=31.652 E(NOE )=16.452 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1685.421 E(kin)=825.840 temperature=1029.942 | | Etotal =859.581 grad(E)=93.578 E(BOND)=282.517 E(ANGL)=403.572 | | E(IMPR)=105.440 E(VDW )=14.535 E(CDIH)=31.844 E(NOE )=21.674 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1714.605 E(kin)=797.302 temperature=994.351 | | Etotal =917.303 grad(E)=99.552 E(BOND)=347.080 E(ANGL)=384.681 | | E(IMPR)=100.613 E(VDW )=14.269 E(CDIH)=37.623 E(NOE )=33.036 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1728.493 E(kin)=796.486 temperature=993.333 | | Etotal =932.008 grad(E)=103.492 E(BOND)=282.606 E(ANGL)=429.067 | | E(IMPR)=147.745 E(VDW )=14.494 E(CDIH)=32.095 E(NOE )=26.000 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1723.091 E(kin)=794.720 temperature=991.130 | | Etotal =928.371 grad(E)=101.865 E(BOND)=313.635 E(ANGL)=426.218 | | E(IMPR)=116.139 E(VDW )=15.217 E(CDIH)=35.043 E(NOE )=22.120 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1709.756 E(kin)=810.472 temperature=1010.776 | | Etotal =899.284 grad(E)=100.235 E(BOND)=324.406 E(ANGL)=398.865 | | E(IMPR)=107.995 E(VDW )=16.276 E(CDIH)=36.114 E(NOE )=15.628 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1708.782 E(kin)=782.931 temperature=976.428 | | Etotal =925.851 grad(E)=104.794 E(BOND)=333.929 E(ANGL)=417.022 | | E(IMPR)=103.364 E(VDW )=16.712 E(CDIH)=32.577 E(NOE )=22.247 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1725.247 E(kin)=824.214 temperature=1027.914 | | Etotal =901.034 grad(E)=101.250 E(BOND)=299.993 E(ANGL)=416.790 | | E(IMPR)=114.859 E(VDW )=17.217 E(CDIH)=40.737 E(NOE )=11.438 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1732.727 E(kin)=787.802 temperature=982.503 | | Etotal =944.925 grad(E)=103.697 E(BOND)=318.683 E(ANGL)=427.207 | | E(IMPR)=125.631 E(VDW )=19.667 E(CDIH)=33.816 E(NOE )=19.921 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1719.516 E(kin)=713.731 temperature=890.126 | | Etotal =1005.785 grad(E)=101.747 E(BOND)=325.821 E(ANGL)=474.853 | | E(IMPR)=125.333 E(VDW )=21.401 E(CDIH)=38.885 E(NOE )=19.492 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1736.449 E(kin)=817.626 temperature=1019.697 | | Etotal =918.823 grad(E)=98.732 E(BOND)=280.128 E(ANGL)=432.963 | | E(IMPR)=119.414 E(VDW )=21.263 E(CDIH)=39.905 E(NOE )=25.150 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1719.621 E(kin)=798.835 temperature=996.263 | | Etotal =920.785 grad(E)=100.934 E(BOND)=331.568 E(ANGL)=393.516 | | E(IMPR)=128.369 E(VDW )=19.071 E(CDIH)=29.779 E(NOE )=18.483 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1727.674 E(kin)=835.504 temperature=1041.994 | | Etotal =892.171 grad(E)=96.311 E(BOND)=282.175 E(ANGL)=432.252 | | E(IMPR)=100.409 E(VDW )=18.247 E(CDIH)=39.564 E(NOE )=19.523 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1728.905 E(kin)=784.913 temperature=978.899 | | Etotal =943.992 grad(E)=99.346 E(BOND)=355.796 E(ANGL)=422.340 | | E(IMPR)=94.043 E(VDW )=18.023 E(CDIH)=38.561 E(NOE )=15.228 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1724.228 E(kin)=806.844 temperature=1006.251 | | Etotal =917.384 grad(E)=97.351 E(BOND)=286.172 E(ANGL)=443.262 | | E(IMPR)=113.829 E(VDW )=19.076 E(CDIH)=40.419 E(NOE )=14.626 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1714.779 E(kin)=814.290 temperature=1015.537 | | Etotal =900.489 grad(E)=97.084 E(BOND)=327.680 E(ANGL)=399.812 | | E(IMPR)=105.202 E(VDW )=19.746 E(CDIH)=37.285 E(NOE )=10.763 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1725.737 E(kin)=822.104 temperature=1025.282 | | Etotal =903.633 grad(E)=100.207 E(BOND)=288.777 E(ANGL)=410.312 | | E(IMPR)=132.702 E(VDW )=19.429 E(CDIH)=36.630 E(NOE )=15.783 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1738.444 E(kin)=780.787 temperature=973.754 | | Etotal =957.657 grad(E)=104.252 E(BOND)=313.434 E(ANGL)=429.668 | | E(IMPR)=139.915 E(VDW )=19.808 E(CDIH)=35.882 E(NOE )=18.950 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1698.806 E(kin)=780.434 temperature=973.314 | | Etotal =918.372 grad(E)=98.845 E(BOND)=317.921 E(ANGL)=404.235 | | E(IMPR)=127.727 E(VDW )=18.888 E(CDIH)=33.942 E(NOE )=15.660 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1728.486 E(kin)=853.635 temperature=1064.607 | | Etotal =874.851 grad(E)=104.372 E(BOND)=331.712 E(ANGL)=364.758 | | E(IMPR)=108.271 E(VDW )=18.554 E(CDIH)=34.205 E(NOE )=17.352 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1740.351 E(kin)=814.596 temperature=1015.919 | | Etotal =925.755 grad(E)=105.439 E(BOND)=276.659 E(ANGL)=428.754 | | E(IMPR)=147.216 E(VDW )=19.016 E(CDIH)=30.141 E(NOE )=23.967 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1727.252 E(kin)=783.176 temperature=976.734 | | Etotal =944.076 grad(E)=109.084 E(BOND)=333.775 E(ANGL)=406.387 | | E(IMPR)=137.024 E(VDW )=17.727 E(CDIH)=29.902 E(NOE )=19.261 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1721.515 E(kin)=826.903 temperature=1031.267 | | Etotal =894.612 grad(E)=100.221 E(BOND)=326.087 E(ANGL)=374.786 | | E(IMPR)=119.958 E(VDW )=18.267 E(CDIH)=36.144 E(NOE )=19.370 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1731.428 E(kin)=824.459 temperature=1028.220 | | Etotal =906.968 grad(E)=99.956 E(BOND)=324.103 E(ANGL)=399.621 | | E(IMPR)=99.284 E(VDW )=18.213 E(CDIH)=38.409 E(NOE )=27.339 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1723.353 E(kin)=781.057 temperature=974.091 | | Etotal =942.296 grad(E)=100.188 E(BOND)=374.641 E(ANGL)=393.838 | | E(IMPR)=111.695 E(VDW )=16.981 E(CDIH)=35.620 E(NOE )=9.521 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1731.148 E(kin)=751.476 temperature=937.199 | | Etotal =979.672 grad(E)=102.323 E(BOND)=348.388 E(ANGL)=448.073 | | E(IMPR)=109.431 E(VDW )=17.154 E(CDIH)=36.101 E(NOE )=20.526 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1710.636 E(kin)=791.236 temperature=986.785 | | Etotal =919.401 grad(E)=100.163 E(BOND)=348.405 E(ANGL)=393.962 | | E(IMPR)=105.774 E(VDW )=17.910 E(CDIH)=34.411 E(NOE )=18.939 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1739.064 E(kin)=833.334 temperature=1039.288 | | Etotal =905.729 grad(E)=100.281 E(BOND)=317.493 E(ANGL)=439.568 | | E(IMPR)=81.744 E(VDW )=18.285 E(CDIH)=39.724 E(NOE )=8.915 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1720.927 E(kin)=810.038 temperature=1010.234 | | Etotal =910.890 grad(E)=100.392 E(BOND)=314.913 E(ANGL)=393.521 | | E(IMPR)=123.567 E(VDW )=17.876 E(CDIH)=36.863 E(NOE )=24.150 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1725.457 E(kin)=745.174 temperature=929.340 | | Etotal =980.283 grad(E)=99.928 E(BOND)=364.190 E(ANGL)=453.826 | | E(IMPR)=92.198 E(VDW )=18.263 E(CDIH)=36.428 E(NOE )=15.379 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1722.439 E(kin)=804.094 temperature=1002.821 | | Etotal =918.345 grad(E)=96.278 E(BOND)=311.532 E(ANGL)=430.588 | | E(IMPR)=103.156 E(VDW )=19.193 E(CDIH)=37.485 E(NOE )=16.390 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1726.359 E(kin)=843.967 temperature=1052.549 | | Etotal =882.392 grad(E)=96.870 E(BOND)=281.080 E(ANGL)=426.695 | | E(IMPR)=107.282 E(VDW )=18.315 E(CDIH)=35.196 E(NOE )=13.823 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1734.580 E(kin)=855.106 temperature=1066.441 | | Etotal =879.474 grad(E)=95.282 E(BOND)=326.556 E(ANGL)=392.943 | | E(IMPR)=89.495 E(VDW )=18.222 E(CDIH)=35.592 E(NOE )=16.665 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1730.641 E(kin)=849.983 temperature=1060.052 | | Etotal =880.658 grad(E)=96.233 E(BOND)=288.121 E(ANGL)=419.764 | | E(IMPR)=95.113 E(VDW )=16.831 E(CDIH)=34.881 E(NOE )=25.947 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1726.849 E(kin)=786.795 temperature=981.247 | | Etotal =940.054 grad(E)=99.028 E(BOND)=317.926 E(ANGL)=444.094 | | E(IMPR)=103.603 E(VDW )=17.713 E(CDIH)=40.027 E(NOE )=16.691 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1722.823 E(kin)=817.878 temperature=1020.012 | | Etotal =904.946 grad(E)=99.322 E(BOND)=332.859 E(ANGL)=414.989 | | E(IMPR)=87.264 E(VDW )=18.671 E(CDIH)=33.797 E(NOE )=17.364 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1742.975 E(kin)=769.982 temperature=960.279 | | Etotal =972.993 grad(E)=104.829 E(BOND)=370.206 E(ANGL)=426.992 | | E(IMPR)=108.312 E(VDW )=20.654 E(CDIH)=32.111 E(NOE )=14.719 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1738.894 E(kin)=799.314 temperature=996.860 | | Etotal =939.580 grad(E)=101.577 E(BOND)=313.529 E(ANGL)=430.447 | | E(IMPR)=109.189 E(VDW )=20.997 E(CDIH)=35.313 E(NOE )=30.104 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1736.257 E(kin)=849.385 temperature=1059.305 | | Etotal =886.872 grad(E)=97.348 E(BOND)=329.183 E(ANGL)=386.947 | | E(IMPR)=101.212 E(VDW )=17.868 E(CDIH)=31.333 E(NOE )=20.329 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1706.574 E(kin)=758.987 temperature=946.566 | | Etotal =947.587 grad(E)=99.749 E(BOND)=340.690 E(ANGL)=421.584 | | E(IMPR)=119.688 E(VDW )=16.089 E(CDIH)=30.563 E(NOE )=18.974 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1717.014 E(kin)=813.865 temperature=1015.008 | | Etotal =903.149 grad(E)=101.654 E(BOND)=310.640 E(ANGL)=401.606 | | E(IMPR)=120.553 E(VDW )=15.019 E(CDIH)=37.128 E(NOE )=18.202 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1718.400 E(kin)=829.843 temperature=1034.934 | | Etotal =888.557 grad(E)=96.508 E(BOND)=287.751 E(ANGL)=396.833 | | E(IMPR)=127.338 E(VDW )=14.925 E(CDIH)=39.448 E(NOE )=22.261 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1723.479 E(kin)=771.512 temperature=962.187 | | Etotal =951.967 grad(E)=101.028 E(BOND)=341.336 E(ANGL)=430.519 | | E(IMPR)=108.087 E(VDW )=12.878 E(CDIH)=37.753 E(NOE )=21.394 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1725.829 E(kin)=788.259 temperature=983.073 | | Etotal =937.570 grad(E)=100.187 E(BOND)=315.446 E(ANGL)=445.959 | | E(IMPR)=100.090 E(VDW )=13.269 E(CDIH)=38.567 E(NOE )=24.239 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1714.201 E(kin)=791.645 temperature=987.296 | | Etotal =922.555 grad(E)=98.006 E(BOND)=317.076 E(ANGL)=421.235 | | E(IMPR)=105.948 E(VDW )=13.177 E(CDIH)=36.033 E(NOE )=29.086 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1699.319 E(kin)=827.735 temperature=1032.305 | | Etotal =871.584 grad(E)=93.828 E(BOND)=279.771 E(ANGL)=408.327 | | E(IMPR)=110.506 E(VDW )=14.004 E(CDIH)=37.790 E(NOE )=21.186 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1709.126 E(kin)=781.895 temperature=975.137 | | Etotal =927.231 grad(E)=98.473 E(BOND)=266.982 E(ANGL)=450.109 | | E(IMPR)=136.536 E(VDW )=14.222 E(CDIH)=39.686 E(NOE )=19.696 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1721.563 E(kin)=772.290 temperature=963.158 | | Etotal =949.272 grad(E)=101.981 E(BOND)=322.265 E(ANGL)=435.012 | | E(IMPR)=122.892 E(VDW )=14.058 E(CDIH)=32.877 E(NOE )=22.168 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1721.172 E(kin)=786.822 temperature=981.280 | | Etotal =934.350 grad(E)=104.479 E(BOND)=359.798 E(ANGL)=383.549 | | E(IMPR)=121.893 E(VDW )=15.247 E(CDIH)=32.094 E(NOE )=21.770 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1721.938 E(kin)=786.181 temperature=980.481 | | Etotal =935.758 grad(E)=99.246 E(BOND)=369.967 E(ANGL)=388.488 | | E(IMPR)=103.402 E(VDW )=16.679 E(CDIH)=31.471 E(NOE )=25.752 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1717.920 E(kin)=814.380 temperature=1015.650 | | Etotal =903.540 grad(E)=99.496 E(BOND)=314.888 E(ANGL)=414.728 | | E(IMPR)=106.777 E(VDW )=16.827 E(CDIH)=28.334 E(NOE )=21.985 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1699.097 E(kin)=804.984 temperature=1003.932 | | Etotal =894.113 grad(E)=94.484 E(BOND)=300.677 E(ANGL)=410.391 | | E(IMPR)=112.270 E(VDW )=17.037 E(CDIH)=27.736 E(NOE )=26.002 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1722.759 E(kin)=863.565 temperature=1076.991 | | Etotal =859.194 grad(E)=90.631 E(BOND)=340.887 E(ANGL)=363.383 | | E(IMPR)=96.891 E(VDW )=16.796 E(CDIH)=27.073 E(NOE )=14.164 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1727.359 E(kin)=800.859 temperature=998.788 | | Etotal =926.500 grad(E)=101.238 E(BOND)=346.152 E(ANGL)=412.214 | | E(IMPR)=93.835 E(VDW )=15.574 E(CDIH)=30.045 E(NOE )=28.679 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1742.454 E(kin)=755.138 temperature=941.766 | | Etotal =987.316 grad(E)=105.034 E(BOND)=368.136 E(ANGL)=453.459 | | E(IMPR)=91.041 E(VDW )=15.169 E(CDIH)=30.629 E(NOE )=28.882 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1710.530 E(kin)=807.965 temperature=1007.650 | | Etotal =902.565 grad(E)=98.830 E(BOND)=333.365 E(ANGL)=397.995 | | E(IMPR)=115.319 E(VDW )=15.643 E(CDIH)=27.264 E(NOE )=12.979 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1697.487 E(kin)=773.060 temperature=964.118 | | Etotal =924.427 grad(E)=98.000 E(BOND)=348.546 E(ANGL)=412.272 | | E(IMPR)=96.222 E(VDW )=15.379 E(CDIH)=31.457 E(NOE )=20.551 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1706.559 E(kin)=820.509 temperature=1023.294 | | Etotal =886.049 grad(E)=95.166 E(BOND)=335.942 E(ANGL)=382.964 | | E(IMPR)=105.751 E(VDW )=15.202 E(CDIH)=28.160 E(NOE )=18.031 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2904.124 E(kin)=797.801 temperature=994.974 | | Etotal =2106.323 grad(E)=115.191 E(BOND)=291.953 E(ANGL)=416.987 | | E(IMPR)=114.232 E(VDW )=9.701 E(CDIH)=1246.490 E(NOE )=26.960 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1514.879 E(kin)=803.177 temperature=1001.678 | | Etotal =711.702 grad(E)=70.070 E(BOND)=173.924 E(ANGL)=335.028 | | E(IMPR)=65.175 E(VDW )=11.854 E(CDIH)=25.712 E(NOE )=100.011 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05440 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1518.879 E(kin)=803.177 temperature=1001.678 | | Etotal =715.702 grad(E)=70.071 E(BOND)=173.924 E(ANGL)=335.028 | | E(IMPR)=65.175 E(VDW )=15.854 E(CDIH)=25.712 E(NOE )=100.011 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1455.090 E(kin)=709.982 temperature=885.450 | | Etotal =745.108 grad(E)=72.831 E(BOND)=179.006 E(ANGL)=342.597 | | E(IMPR)=67.093 E(VDW )=15.538 E(CDIH)=35.261 E(NOE )=105.613 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983833 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1460.288 E(kin)=709.982 temperature=885.450 | | Etotal =750.306 grad(E)=72.831 E(BOND)=179.006 E(ANGL)=342.597 | | E(IMPR)=67.093 E(VDW )=20.736 E(CDIH)=35.261 E(NOE )=105.613 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1400.152 E(kin)=696.615 temperature=868.780 | | Etotal =703.537 grad(E)=67.595 E(BOND)=177.751 E(ANGL)=300.446 | | E(IMPR)=76.109 E(VDW )=18.444 E(CDIH)=57.372 E(NOE )=73.415 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02209 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1406.236 E(kin)=696.615 temperature=868.780 | | Etotal =709.621 grad(E)=67.597 E(BOND)=177.751 E(ANGL)=300.446 | | E(IMPR)=76.109 E(VDW )=24.529 E(CDIH)=57.372 E(NOE )=73.415 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1331.704 E(kin)=659.001 temperature=821.870 | | Etotal =672.702 grad(E)=74.447 E(BOND)=187.467 E(ANGL)=316.137 | | E(IMPR)=80.110 E(VDW )=20.357 E(CDIH)=28.493 E(NOE )=40.139 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02734 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1338.287 E(kin)=659.001 temperature=821.870 | | Etotal =679.286 grad(E)=74.446 E(BOND)=187.467 E(ANGL)=316.137 | | E(IMPR)=80.110 E(VDW )=26.940 E(CDIH)=28.493 E(NOE )=40.139 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1274.338 E(kin)=614.431 temperature=766.284 | | Etotal =659.907 grad(E)=75.519 E(BOND)=195.366 E(ANGL)=302.943 | | E(IMPR)=61.776 E(VDW )=31.226 E(CDIH)=19.507 E(NOE )=49.089 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02171 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1284.963 E(kin)=614.431 temperature=766.284 | | Etotal =670.532 grad(E)=75.520 E(BOND)=195.366 E(ANGL)=302.943 | | E(IMPR)=61.776 E(VDW )=41.851 E(CDIH)=19.507 E(NOE )=49.089 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1243.206 E(kin)=564.279 temperature=703.738 | | Etotal =678.927 grad(E)=74.840 E(BOND)=192.540 E(ANGL)=292.941 | | E(IMPR)=68.641 E(VDW )=41.347 E(CDIH)=45.900 E(NOE )=37.558 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00534 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1256.995 E(kin)=564.279 temperature=703.738 | | Etotal =692.716 grad(E)=74.843 E(BOND)=192.540 E(ANGL)=292.941 | | E(IMPR)=68.641 E(VDW )=55.136 E(CDIH)=45.900 E(NOE )=37.558 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1141.166 E(kin)=524.067 temperature=653.587 | | Etotal =617.100 grad(E)=69.875 E(BOND)=161.554 E(ANGL)=260.028 | | E(IMPR)=68.553 E(VDW )=25.336 E(CDIH)=9.156 E(NOE )=92.473 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00552 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1148.579 E(kin)=524.067 temperature=653.587 | | Etotal =624.512 grad(E)=69.881 E(BOND)=161.554 E(ANGL)=260.028 | | E(IMPR)=68.553 E(VDW )=32.749 E(CDIH)=9.156 E(NOE )=92.473 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1083.380 E(kin)=486.422 temperature=606.638 | | Etotal =596.959 grad(E)=71.118 E(BOND)=157.455 E(ANGL)=280.436 | | E(IMPR)=55.033 E(VDW )=37.372 E(CDIH)=15.680 E(NOE )=50.982 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01106 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1094.317 E(kin)=486.422 temperature=606.638 | | Etotal =607.895 grad(E)=71.120 E(BOND)=157.455 E(ANGL)=280.436 | | E(IMPR)=55.033 E(VDW )=48.309 E(CDIH)=15.680 E(NOE )=50.982 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=991.161 E(kin)=464.282 temperature=579.027 | | Etotal =526.879 grad(E)=65.218 E(BOND)=132.685 E(ANGL)=210.052 | | E(IMPR)=60.259 E(VDW )=37.567 E(CDIH)=25.006 E(NOE )=61.310 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05278 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1001.635 E(kin)=464.282 temperature=579.027 | | Etotal =537.352 grad(E)=65.228 E(BOND)=132.685 E(ANGL)=210.052 | | E(IMPR)=60.259 E(VDW )=48.041 E(CDIH)=25.006 E(NOE )=61.310 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=949.063 E(kin)=423.098 temperature=527.664 | | Etotal =525.965 grad(E)=63.099 E(BOND)=137.888 E(ANGL)=202.630 | | E(IMPR)=54.760 E(VDW )=36.454 E(CDIH)=23.005 E(NOE )=71.227 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05533 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=958.262 E(kin)=423.098 temperature=527.664 | | Etotal =535.164 grad(E)=63.117 E(BOND)=137.888 E(ANGL)=202.630 | | E(IMPR)=54.760 E(VDW )=45.653 E(CDIH)=23.005 E(NOE )=71.227 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=832.793 E(kin)=353.861 temperature=441.316 | | Etotal =478.932 grad(E)=61.298 E(BOND)=126.258 E(ANGL)=180.179 | | E(IMPR)=59.846 E(VDW )=37.880 E(CDIH)=18.057 E(NOE )=56.712 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980702 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=842.243 E(kin)=353.861 temperature=441.316 | | Etotal =488.382 grad(E)=61.314 E(BOND)=126.258 E(ANGL)=180.179 | | E(IMPR)=59.846 E(VDW )=47.330 E(CDIH)=18.057 E(NOE )=56.712 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=774.947 E(kin)=312.830 temperature=390.144 | | Etotal =462.117 grad(E)=59.647 E(BOND)=110.329 E(ANGL)=188.183 | | E(IMPR)=45.738 E(VDW )=36.652 E(CDIH)=19.140 E(NOE )=62.075 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975360 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=782.006 E(kin)=312.830 temperature=390.144 | | Etotal =469.176 grad(E)=59.673 E(BOND)=110.329 E(ANGL)=188.183 | | E(IMPR)=45.738 E(VDW )=43.711 E(CDIH)=19.140 E(NOE )=62.075 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=676.117 E(kin)=275.684 temperature=343.817 | | Etotal =400.434 grad(E)=54.918 E(BOND)=110.812 E(ANGL)=154.840 | | E(IMPR)=33.674 E(VDW )=25.378 E(CDIH)=12.046 E(NOE )=63.684 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982336 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=680.169 E(kin)=275.684 temperature=343.817 | | Etotal =404.485 grad(E)=54.956 E(BOND)=110.812 E(ANGL)=154.840 | | E(IMPR)=33.674 E(VDW )=29.429 E(CDIH)=12.046 E(NOE )=63.684 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=591.135 E(kin)=240.969 temperature=300.523 | | Etotal =350.166 grad(E)=53.142 E(BOND)=88.859 E(ANGL)=128.320 | | E(IMPR)=32.186 E(VDW )=23.826 E(CDIH)=8.884 E(NOE )=68.091 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00174 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=593.226 E(kin)=240.969 temperature=300.523 | | Etotal =352.257 grad(E)=53.165 E(BOND)=88.859 E(ANGL)=128.320 | | E(IMPR)=32.186 E(VDW )=25.918 E(CDIH)=8.884 E(NOE )=68.091 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=513.716 E(kin)=191.934 temperature=239.369 | | Etotal =321.782 grad(E)=48.370 E(BOND)=76.365 E(ANGL)=128.698 | | E(IMPR)=28.319 E(VDW )=16.969 E(CDIH)=8.433 E(NOE )=62.998 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.957477 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=513.961 E(kin)=191.934 temperature=239.369 | | Etotal =322.027 grad(E)=48.390 E(BOND)=76.365 E(ANGL)=128.698 | | E(IMPR)=28.319 E(VDW )=17.214 E(CDIH)=8.433 E(NOE )=62.998 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=426.714 E(kin)=155.456 temperature=193.877 | | Etotal =271.257 grad(E)=43.975 E(BOND)=59.071 E(ANGL)=98.305 | | E(IMPR)=30.947 E(VDW )=8.329 E(CDIH)=16.627 E(NOE )=57.979 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969383 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=425.959 E(kin)=155.456 temperature=193.877 | | Etotal =270.502 grad(E)=43.977 E(BOND)=59.071 E(ANGL)=98.305 | | E(IMPR)=30.947 E(VDW )=7.574 E(CDIH)=16.627 E(NOE )=57.979 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.773 E(kin)=115.291 temperature=143.784 | | Etotal =228.482 grad(E)=38.340 E(BOND)=50.897 E(ANGL)=80.971 | | E(IMPR)=15.663 E(VDW )=8.493 E(CDIH)=10.588 E(NOE )=61.870 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958561 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=343.014 E(kin)=115.291 temperature=143.784 | | Etotal =227.724 grad(E)=38.378 E(BOND)=50.897 E(ANGL)=80.971 | | E(IMPR)=15.663 E(VDW )=7.735 E(CDIH)=10.588 E(NOE )=61.870 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=259.709 E(kin)=81.940 temperature=102.191 | | Etotal =177.769 grad(E)=30.918 E(BOND)=33.334 E(ANGL)=56.493 | | E(IMPR)=12.117 E(VDW )=3.038 E(CDIH)=10.622 E(NOE )=62.165 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02191 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =125.962 grad(E)=3.166 E(BOND)=4.402 E(ANGL)=22.562 | | E(IMPR)=3.725 E(VDW )=23.184 E(CDIH)=10.008 E(NOE )=62.080 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =121.304 grad(E)=2.353 E(BOND)=3.884 E(ANGL)=21.052 | | E(IMPR)=3.847 E(VDW )=21.193 E(CDIH)=10.203 E(NOE )=61.125 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =119.189 grad(E)=1.266 E(BOND)=3.882 E(ANGL)=20.152 | | E(IMPR)=3.498 E(VDW )=20.580 E(CDIH)=10.072 E(NOE )=61.005 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =117.557 grad(E)=1.493 E(BOND)=4.159 E(ANGL)=19.484 | | E(IMPR)=3.260 E(VDW )=20.338 E(CDIH)=9.878 E(NOE )=60.439 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =116.075 grad(E)=1.486 E(BOND)=4.260 E(ANGL)=19.239 | | E(IMPR)=3.261 E(VDW )=18.943 E(CDIH)=10.114 E(NOE )=60.258 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =114.546 grad(E)=1.425 E(BOND)=4.109 E(ANGL)=19.503 | | E(IMPR)=3.469 E(VDW )=17.574 E(CDIH)=9.752 E(NOE )=60.138 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =113.565 grad(E)=1.044 E(BOND)=3.842 E(ANGL)=19.342 | | E(IMPR)=3.214 E(VDW )=16.868 E(CDIH)=9.855 E(NOE )=60.445 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =112.734 grad(E)=0.751 E(BOND)=3.583 E(ANGL)=19.592 | | E(IMPR)=3.258 E(VDW )=16.337 E(CDIH)=10.012 E(NOE )=59.952 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =111.976 grad(E)=0.854 E(BOND)=3.306 E(ANGL)=19.409 | | E(IMPR)=3.275 E(VDW )=16.453 E(CDIH)=10.176 E(NOE )=59.357 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =111.502 grad(E)=0.530 E(BOND)=3.474 E(ANGL)=19.240 | | E(IMPR)=3.210 E(VDW )=16.268 E(CDIH)=9.764 E(NOE )=59.546 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =111.163 grad(E)=0.560 E(BOND)=3.682 E(ANGL)=19.124 | | E(IMPR)=3.295 E(VDW )=16.159 E(CDIH)=9.637 E(NOE )=59.266 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =110.836 grad(E)=0.468 E(BOND)=3.592 E(ANGL)=19.026 | | E(IMPR)=3.456 E(VDW )=16.351 E(CDIH)=10.109 E(NOE )=58.301 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =110.528 grad(E)=0.687 E(BOND)=3.551 E(ANGL)=18.898 | | E(IMPR)=3.370 E(VDW )=16.161 E(CDIH)=10.782 E(NOE )=57.767 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =110.180 grad(E)=0.601 E(BOND)=3.471 E(ANGL)=18.832 | | E(IMPR)=3.434 E(VDW )=16.057 E(CDIH)=10.925 E(NOE )=57.460 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =109.934 grad(E)=0.521 E(BOND)=3.613 E(ANGL)=19.007 | | E(IMPR)=3.416 E(VDW )=15.822 E(CDIH)=11.015 E(NOE )=57.061 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =109.701 grad(E)=0.841 E(BOND)=3.740 E(ANGL)=19.141 | | E(IMPR)=3.641 E(VDW )=16.063 E(CDIH)=10.951 E(NOE )=56.165 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =109.422 grad(E)=0.660 E(BOND)=3.795 E(ANGL)=18.910 | | E(IMPR)=3.419 E(VDW )=15.913 E(CDIH)=11.048 E(NOE )=56.335 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =109.093 grad(E)=0.478 E(BOND)=3.623 E(ANGL)=18.603 | | E(IMPR)=3.393 E(VDW )=15.983 E(CDIH)=11.325 E(NOE )=56.166 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =108.836 grad(E)=0.536 E(BOND)=3.583 E(ANGL)=18.320 | | E(IMPR)=3.412 E(VDW )=15.845 E(CDIH)=11.689 E(NOE )=55.987 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =108.620 grad(E)=0.403 E(BOND)=3.567 E(ANGL)=18.171 | | E(IMPR)=3.367 E(VDW )=15.663 E(CDIH)=11.626 E(NOE )=56.226 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =108.462 grad(E)=0.471 E(BOND)=3.539 E(ANGL)=18.138 | | E(IMPR)=3.245 E(VDW )=15.661 E(CDIH)=11.378 E(NOE )=56.500 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =108.275 grad(E)=0.469 E(BOND)=3.589 E(ANGL)=18.037 | | E(IMPR)=3.149 E(VDW )=15.602 E(CDIH)=11.280 E(NOE )=56.617 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =108.102 grad(E)=0.488 E(BOND)=3.603 E(ANGL)=18.093 | | E(IMPR)=3.131 E(VDW )=15.684 E(CDIH)=11.102 E(NOE )=56.489 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =107.909 grad(E)=0.507 E(BOND)=3.573 E(ANGL)=18.131 | | E(IMPR)=3.153 E(VDW )=15.617 E(CDIH)=10.855 E(NOE )=56.580 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =107.740 grad(E)=0.462 E(BOND)=3.638 E(ANGL)=18.185 | | E(IMPR)=3.186 E(VDW )=15.480 E(CDIH)=10.922 E(NOE )=56.329 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =107.585 grad(E)=0.424 E(BOND)=3.564 E(ANGL)=18.212 | | E(IMPR)=3.226 E(VDW )=15.405 E(CDIH)=11.233 E(NOE )=55.945 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0001 ----------------------- | Etotal =107.475 grad(E)=0.334 E(BOND)=3.493 E(ANGL)=18.173 | | E(IMPR)=3.268 E(VDW )=15.301 E(CDIH)=11.533 E(NOE )=55.706 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =107.385 grad(E)=0.336 E(BOND)=3.547 E(ANGL)=18.230 | | E(IMPR)=3.321 E(VDW )=15.294 E(CDIH)=11.549 E(NOE )=55.444 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =107.300 grad(E)=0.353 E(BOND)=3.508 E(ANGL)=18.116 | | E(IMPR)=3.292 E(VDW )=15.213 E(CDIH)=11.435 E(NOE )=55.737 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =107.210 grad(E)=0.290 E(BOND)=3.493 E(ANGL)=18.197 | | E(IMPR)=3.286 E(VDW )=15.178 E(CDIH)=11.289 E(NOE )=55.767 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =107.146 grad(E)=0.299 E(BOND)=3.475 E(ANGL)=18.213 | | E(IMPR)=3.257 E(VDW )=15.183 E(CDIH)=11.452 E(NOE )=55.565 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =107.067 grad(E)=0.344 E(BOND)=3.492 E(ANGL)=18.066 | | E(IMPR)=3.296 E(VDW )=15.176 E(CDIH)=11.695 E(NOE )=55.342 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =107.010 grad(E)=0.252 E(BOND)=3.546 E(ANGL)=17.963 | | E(IMPR)=3.288 E(VDW )=15.070 E(CDIH)=11.739 E(NOE )=55.404 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =106.975 grad(E)=0.234 E(BOND)=3.524 E(ANGL)=17.922 | | E(IMPR)=3.273 E(VDW )=14.999 E(CDIH)=11.718 E(NOE )=55.539 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =106.945 grad(E)=0.167 E(BOND)=3.541 E(ANGL)=17.951 | | E(IMPR)=3.249 E(VDW )=15.057 E(CDIH)=11.678 E(NOE )=55.468 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =106.910 grad(E)=0.172 E(BOND)=3.543 E(ANGL)=18.045 | | E(IMPR)=3.277 E(VDW )=14.946 E(CDIH)=11.660 E(NOE )=55.440 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =106.889 grad(E)=0.147 E(BOND)=3.500 E(ANGL)=18.089 | | E(IMPR)=3.256 E(VDW )=14.890 E(CDIH)=11.583 E(NOE )=55.570 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =106.864 grad(E)=0.218 E(BOND)=3.504 E(ANGL)=18.037 | | E(IMPR)=3.220 E(VDW )=14.859 E(CDIH)=11.492 E(NOE )=55.753 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =106.835 grad(E)=0.219 E(BOND)=3.508 E(ANGL)=17.971 | | E(IMPR)=3.222 E(VDW )=14.797 E(CDIH)=11.460 E(NOE )=55.877 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =106.805 grad(E)=0.202 E(BOND)=3.480 E(ANGL)=17.939 | | E(IMPR)=3.221 E(VDW )=14.775 E(CDIH)=11.435 E(NOE )=55.955 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.067 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.067 E(NOE)= 40.854 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.824357E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.327 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.738 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.076 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.686 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.797 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.79651 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.357667E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.487 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.487301 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.385 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.384572 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_41.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_41.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 42.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.206717987E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.22693 0.17471 0.12057 ang. mom. [amu A/ps] : -8466.28379 24151.25819 -28200.36912 kin. ener. [Kcal/mol] : 3.10405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1551.730 E(kin)=772.202 temperature=963.048 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1950.164 E(kin)=804.666 temperature=1003.534 | | Etotal =1145.498 grad(E)=60.200 E(BOND)=228.778 E(ANGL)=362.756 | | E(IMPR)=94.472 E(VDW )=11.016 E(CDIH)=164.089 E(NOE )=284.387 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1886.539 E(kin)=836.210 temperature=1042.875 | | Etotal =1050.329 grad(E)=60.537 E(BOND)=224.521 E(ANGL)=308.423 | | E(IMPR)=98.028 E(VDW )=12.141 E(CDIH)=119.193 E(NOE )=288.024 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1842.330 E(kin)=845.251 temperature=1054.151 | | Etotal =997.079 grad(E)=58.685 E(BOND)=203.654 E(ANGL)=389.107 | | E(IMPR)=82.545 E(VDW )=18.026 E(CDIH)=91.764 E(NOE )=211.982 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1787.176 E(kin)=772.418 temperature=963.317 | | Etotal =1014.758 grad(E)=59.274 E(BOND)=243.781 E(ANGL)=377.334 | | E(IMPR)=70.227 E(VDW )=23.970 E(CDIH)=88.960 E(NOE )=210.485 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1795.946 E(kin)=836.035 temperature=1042.657 | | Etotal =959.911 grad(E)=57.350 E(BOND)=228.451 E(ANGL)=357.129 | | E(IMPR)=82.783 E(VDW )=25.749 E(CDIH)=79.315 E(NOE )=186.484 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1726.935 E(kin)=803.924 temperature=1002.610 | | Etotal =923.010 grad(E)=56.647 E(BOND)=195.591 E(ANGL)=343.643 | | E(IMPR)=98.965 E(VDW )=26.337 E(CDIH)=83.270 E(NOE )=175.204 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1720.849 E(kin)=791.776 temperature=987.459 | | Etotal =929.073 grad(E)=60.868 E(BOND)=223.631 E(ANGL)=338.295 | | E(IMPR)=76.538 E(VDW )=27.587 E(CDIH)=86.467 E(NOE )=176.555 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1719.874 E(kin)=830.538 temperature=1035.801 | | Etotal =889.335 grad(E)=55.365 E(BOND)=198.593 E(ANGL)=324.741 | | E(IMPR)=79.477 E(VDW )=27.844 E(CDIH)=78.995 E(NOE )=179.685 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1726.100 E(kin)=792.958 temperature=988.933 | | Etotal =933.143 grad(E)=58.350 E(BOND)=232.339 E(ANGL)=368.179 | | E(IMPR)=70.987 E(VDW )=26.276 E(CDIH)=71.972 E(NOE )=163.389 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1699.375 E(kin)=761.034 temperature=949.120 | | Etotal =938.341 grad(E)=58.638 E(BOND)=207.217 E(ANGL)=372.446 | | E(IMPR)=108.135 E(VDW )=22.789 E(CDIH)=84.873 E(NOE )=142.881 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1691.326 E(kin)=845.966 temperature=1055.042 | | Etotal =845.360 grad(E)=56.431 E(BOND)=197.861 E(ANGL)=326.291 | | E(IMPR)=77.981 E(VDW )=19.179 E(CDIH)=92.209 E(NOE )=131.839 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1649.454 E(kin)=790.041 temperature=985.295 | | Etotal =859.413 grad(E)=58.480 E(BOND)=220.393 E(ANGL)=329.977 | | E(IMPR)=71.283 E(VDW )=16.236 E(CDIH)=90.245 E(NOE )=131.280 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1636.014 E(kin)=785.660 temperature=979.832 | | Etotal =850.354 grad(E)=55.296 E(BOND)=206.425 E(ANGL)=338.288 | | E(IMPR)=73.800 E(VDW )=15.942 E(CDIH)=82.940 E(NOE )=132.959 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1695.885 E(kin)=766.891 temperature=956.424 | | Etotal =928.994 grad(E)=58.456 E(BOND)=241.441 E(ANGL)=358.668 | | E(IMPR)=73.469 E(VDW )=16.359 E(CDIH)=103.559 E(NOE )=135.499 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1689.170 E(kin)=831.415 temperature=1036.895 | | Etotal =857.755 grad(E)=56.064 E(BOND)=183.966 E(ANGL)=346.878 | | E(IMPR)=92.860 E(VDW )=18.007 E(CDIH)=75.987 E(NOE )=140.056 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1617.795 E(kin)=781.385 temperature=974.500 | | Etotal =836.410 grad(E)=57.215 E(BOND)=208.394 E(ANGL)=332.573 | | E(IMPR)=75.889 E(VDW )=19.001 E(CDIH)=64.816 E(NOE )=135.738 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1619.603 E(kin)=822.782 temperature=1026.128 | | Etotal =796.821 grad(E)=55.725 E(BOND)=208.276 E(ANGL)=302.484 | | E(IMPR)=76.337 E(VDW )=17.747 E(CDIH)=59.085 E(NOE )=132.892 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1622.805 E(kin)=811.659 temperature=1012.257 | | Etotal =811.146 grad(E)=54.762 E(BOND)=192.514 E(ANGL)=338.307 | | E(IMPR)=71.566 E(VDW )=18.762 E(CDIH)=75.110 E(NOE )=114.887 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1636.337 E(kin)=827.103 temperature=1031.517 | | Etotal =809.234 grad(E)=56.157 E(BOND)=196.304 E(ANGL)=287.549 | | E(IMPR)=98.244 E(VDW )=21.940 E(CDIH)=88.351 E(NOE )=116.847 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1597.265 E(kin)=803.510 temperature=1002.094 | | Etotal =793.755 grad(E)=58.247 E(BOND)=208.270 E(ANGL)=308.623 | | E(IMPR)=67.938 E(VDW )=19.733 E(CDIH)=79.326 E(NOE )=109.865 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1579.167 E(kin)=807.356 temperature=1006.890 | | Etotal =771.811 grad(E)=55.254 E(BOND)=210.690 E(ANGL)=296.229 | | E(IMPR)=83.867 E(VDW )=19.069 E(CDIH)=55.265 E(NOE )=106.691 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1561.540 E(kin)=799.513 temperature=997.109 | | Etotal =762.027 grad(E)=56.487 E(BOND)=193.673 E(ANGL)=332.245 | | E(IMPR)=62.297 E(VDW )=18.446 E(CDIH)=57.366 E(NOE )=98.001 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1611.724 E(kin)=786.159 temperature=980.454 | | Etotal =825.565 grad(E)=56.960 E(BOND)=186.318 E(ANGL)=360.787 | | E(IMPR)=80.570 E(VDW )=20.157 E(CDIH)=78.285 E(NOE )=99.449 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1628.980 E(kin)=785.390 temperature=979.496 | | Etotal =843.589 grad(E)=58.278 E(BOND)=197.302 E(ANGL)=332.352 | | E(IMPR)=107.684 E(VDW )=20.746 E(CDIH)=79.499 E(NOE )=106.006 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1582.856 E(kin)=833.880 temperature=1039.969 | | Etotal =748.976 grad(E)=54.419 E(BOND)=189.157 E(ANGL)=317.898 | | E(IMPR)=60.782 E(VDW )=22.152 E(CDIH)=68.616 E(NOE )=90.371 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1572.490 E(kin)=832.680 temperature=1038.472 | | Etotal =739.810 grad(E)=56.439 E(BOND)=191.664 E(ANGL)=350.867 | | E(IMPR)=62.913 E(VDW )=26.627 E(CDIH)=83.649 E(NOE )=24.091 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1548.047 E(kin)=827.880 temperature=1032.486 | | Etotal =720.167 grad(E)=54.803 E(BOND)=197.340 E(ANGL)=307.373 | | E(IMPR)=86.407 E(VDW )=35.524 E(CDIH)=66.758 E(NOE )=26.766 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1546.569 E(kin)=791.941 temperature=987.665 | | Etotal =754.628 grad(E)=55.085 E(BOND)=194.470 E(ANGL)=341.817 | | E(IMPR)=93.730 E(VDW )=38.065 E(CDIH)=69.148 E(NOE )=17.400 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1612.020 E(kin)=802.438 temperature=1000.757 | | Etotal =809.582 grad(E)=55.222 E(BOND)=200.972 E(ANGL)=351.774 | | E(IMPR)=119.200 E(VDW )=43.237 E(CDIH)=54.154 E(NOE )=40.244 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1581.193 E(kin)=845.452 temperature=1054.402 | | Etotal =735.741 grad(E)=53.920 E(BOND)=211.215 E(ANGL)=316.928 | | E(IMPR)=87.132 E(VDW )=44.614 E(CDIH)=59.979 E(NOE )=15.873 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1558.394 E(kin)=779.318 temperature=971.923 | | Etotal =779.075 grad(E)=55.017 E(BOND)=198.917 E(ANGL)=326.528 | | E(IMPR)=100.149 E(VDW )=46.121 E(CDIH)=63.344 E(NOE )=44.016 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1549.539 E(kin)=760.144 temperature=948.010 | | Etotal =789.395 grad(E)=57.360 E(BOND)=208.293 E(ANGL)=357.232 | | E(IMPR)=74.750 E(VDW )=52.860 E(CDIH)=64.437 E(NOE )=31.824 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1624.485 E(kin)=790.568 temperature=985.953 | | Etotal =833.917 grad(E)=57.850 E(BOND)=202.546 E(ANGL)=385.686 | | E(IMPR)=100.990 E(VDW )=58.764 E(CDIH)=46.506 E(NOE )=39.425 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1613.686 E(kin)=805.715 temperature=1004.843 | | Etotal =807.972 grad(E)=53.402 E(BOND)=178.498 E(ANGL)=370.711 | | E(IMPR)=109.807 E(VDW )=60.132 E(CDIH)=40.681 E(NOE )=48.142 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1597.849 E(kin)=796.456 temperature=993.296 | | Etotal =801.393 grad(E)=54.801 E(BOND)=216.740 E(ANGL)=347.704 | | E(IMPR)=79.629 E(VDW )=64.448 E(CDIH)=59.538 E(NOE )=33.335 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1631.890 E(kin)=780.483 temperature=973.375 | | Etotal =851.407 grad(E)=55.093 E(BOND)=211.628 E(ANGL)=389.532 | | E(IMPR)=107.621 E(VDW )=69.759 E(CDIH)=46.443 E(NOE )=26.424 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1674.536 E(kin)=802.831 temperature=1001.247 | | Etotal =871.705 grad(E)=57.875 E(BOND)=224.510 E(ANGL)=393.539 | | E(IMPR)=68.144 E(VDW )=72.540 E(CDIH)=68.875 E(NOE )=44.097 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1688.428 E(kin)=827.207 temperature=1031.647 | | Etotal =861.221 grad(E)=57.241 E(BOND)=202.951 E(ANGL)=407.048 | | E(IMPR)=74.690 E(VDW )=70.517 E(CDIH)=78.914 E(NOE )=27.102 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1608.305 E(kin)=799.840 temperature=997.516 | | Etotal =808.465 grad(E)=57.918 E(BOND)=212.067 E(ANGL)=352.240 | | E(IMPR)=62.614 E(VDW )=67.655 E(CDIH)=73.090 E(NOE )=40.800 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1673.430 E(kin)=808.007 temperature=1007.702 | | Etotal =865.423 grad(E)=56.234 E(BOND)=213.185 E(ANGL)=390.906 | | E(IMPR)=76.257 E(VDW )=68.636 E(CDIH)=87.452 E(NOE )=28.987 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1659.635 E(kin)=812.655 temperature=1013.499 | | Etotal =846.979 grad(E)=58.851 E(BOND)=205.830 E(ANGL)=366.298 | | E(IMPR)=78.893 E(VDW )=64.941 E(CDIH)=84.182 E(NOE )=46.835 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1657.913 E(kin)=772.361 temperature=963.246 | | Etotal =885.552 grad(E)=60.246 E(BOND)=255.182 E(ANGL)=349.250 | | E(IMPR)=80.012 E(VDW )=60.485 E(CDIH)=80.678 E(NOE )=59.947 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1641.045 E(kin)=813.770 temperature=1014.888 | | Etotal =827.276 grad(E)=57.109 E(BOND)=228.853 E(ANGL)=342.518 | | E(IMPR)=98.124 E(VDW )=54.609 E(CDIH)=64.862 E(NOE )=38.309 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1631.995 E(kin)=824.346 temperature=1028.078 | | Etotal =807.650 grad(E)=55.288 E(BOND)=225.146 E(ANGL)=359.074 | | E(IMPR)=84.358 E(VDW )=50.562 E(CDIH)=69.225 E(NOE )=19.285 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1604.894 E(kin)=791.339 temperature=986.914 | | Etotal =813.555 grad(E)=55.556 E(BOND)=225.626 E(ANGL)=361.488 | | E(IMPR)=88.187 E(VDW )=52.411 E(CDIH)=65.550 E(NOE )=20.294 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1627.305 E(kin)=809.028 temperature=1008.975 | | Etotal =818.277 grad(E)=55.726 E(BOND)=231.695 E(ANGL)=360.812 | | E(IMPR)=98.223 E(VDW )=56.082 E(CDIH)=55.539 E(NOE )=15.925 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1588.305 E(kin)=776.814 temperature=968.799 | | Etotal =811.492 grad(E)=58.208 E(BOND)=217.567 E(ANGL)=390.154 | | E(IMPR)=68.649 E(VDW )=49.853 E(CDIH)=60.628 E(NOE )=24.641 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1638.418 E(kin)=823.259 temperature=1026.724 | | Etotal =815.158 grad(E)=58.409 E(BOND)=231.685 E(ANGL)=360.006 | | E(IMPR)=87.090 E(VDW )=46.078 E(CDIH)=60.056 E(NOE )=30.243 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1608.119 E(kin)=782.982 temperature=976.492 | | Etotal =825.138 grad(E)=56.792 E(BOND)=208.874 E(ANGL)=381.598 | | E(IMPR)=91.783 E(VDW )=43.494 E(CDIH)=64.288 E(NOE )=35.100 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1632.877 E(kin)=762.242 temperature=950.626 | | Etotal =870.635 grad(E)=60.134 E(BOND)=224.076 E(ANGL)=448.933 | | E(IMPR)=82.179 E(VDW )=39.145 E(CDIH)=49.240 E(NOE )=27.063 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1636.305 E(kin)=788.855 temperature=983.816 | | Etotal =847.450 grad(E)=60.398 E(BOND)=228.277 E(ANGL)=446.175 | | E(IMPR)=77.603 E(VDW )=36.792 E(CDIH)=44.246 E(NOE )=14.355 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1589.121 E(kin)=786.502 temperature=980.882 | | Etotal =802.619 grad(E)=58.236 E(BOND)=228.273 E(ANGL)=411.478 | | E(IMPR)=72.452 E(VDW )=33.138 E(CDIH)=39.256 E(NOE )=18.023 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1569.726 E(kin)=825.916 temperature=1030.037 | | Etotal =743.810 grad(E)=53.813 E(BOND)=204.432 E(ANGL)=374.250 | | E(IMPR)=73.861 E(VDW )=30.738 E(CDIH)=33.557 E(NOE )=26.971 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1602.160 E(kin)=827.313 temperature=1031.779 | | Etotal =774.847 grad(E)=55.202 E(BOND)=187.588 E(ANGL)=406.794 | | E(IMPR)=77.920 E(VDW )=27.935 E(CDIH)=43.531 E(NOE )=31.080 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1591.188 E(kin)=814.804 temperature=1016.178 | | Etotal =776.385 grad(E)=56.918 E(BOND)=232.279 E(ANGL)=361.377 | | E(IMPR)=73.871 E(VDW )=24.590 E(CDIH)=45.891 E(NOE )=38.378 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1580.869 E(kin)=791.526 temperature=987.148 | | Etotal =789.343 grad(E)=55.475 E(BOND)=216.006 E(ANGL)=390.621 | | E(IMPR)=84.839 E(VDW )=20.752 E(CDIH)=43.837 E(NOE )=33.287 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1536.775 E(kin)=804.371 temperature=1003.167 | | Etotal =732.404 grad(E)=56.189 E(BOND)=205.508 E(ANGL)=380.782 | | E(IMPR)=86.082 E(VDW )=19.369 E(CDIH)=28.039 E(NOE )=12.623 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1550.878 E(kin)=835.206 temperature=1041.623 | | Etotal =715.672 grad(E)=54.735 E(BOND)=185.838 E(ANGL)=382.839 | | E(IMPR)=80.625 E(VDW )=18.889 E(CDIH)=38.743 E(NOE )=8.738 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1530.620 E(kin)=758.858 temperature=946.406 | | Etotal =771.762 grad(E)=58.408 E(BOND)=244.636 E(ANGL)=380.695 | | E(IMPR)=68.456 E(VDW )=17.930 E(CDIH)=34.519 E(NOE )=25.525 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1532.753 E(kin)=788.197 temperature=982.995 | | Etotal =744.557 grad(E)=58.076 E(BOND)=210.199 E(ANGL)=355.822 | | E(IMPR)=73.305 E(VDW )=16.814 E(CDIH)=33.669 E(NOE )=54.748 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1534.636 E(kin)=812.180 temperature=1012.906 | | Etotal =722.456 grad(E)=57.105 E(BOND)=216.741 E(ANGL)=341.327 | | E(IMPR)=88.953 E(VDW )=18.494 E(CDIH)=39.203 E(NOE )=17.738 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1530.936 E(kin)=818.519 temperature=1020.812 | | Etotal =712.417 grad(E)=56.226 E(BOND)=203.999 E(ANGL)=345.516 | | E(IMPR)=81.011 E(VDW )=17.897 E(CDIH)=41.194 E(NOE )=22.800 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1526.493 E(kin)=800.533 temperature=998.380 | | Etotal =725.960 grad(E)=55.836 E(BOND)=205.167 E(ANGL)=357.563 | | E(IMPR)=79.215 E(VDW )=16.474 E(CDIH)=48.456 E(NOE )=19.085 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1540.495 E(kin)=786.402 temperature=980.758 | | Etotal =754.093 grad(E)=58.645 E(BOND)=231.230 E(ANGL)=351.130 | | E(IMPR)=85.648 E(VDW )=17.026 E(CDIH)=52.826 E(NOE )=16.232 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1554.224 E(kin)=845.261 temperature=1054.162 | | Etotal =708.963 grad(E)=55.685 E(BOND)=193.157 E(ANGL)=358.705 | | E(IMPR)=75.030 E(VDW )=18.208 E(CDIH)=47.201 E(NOE )=16.662 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1551.453 E(kin)=814.151 temperature=1015.364 | | Etotal =737.302 grad(E)=57.546 E(BOND)=204.315 E(ANGL)=353.146 | | E(IMPR)=78.119 E(VDW )=19.362 E(CDIH)=48.527 E(NOE )=33.834 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1571.136 E(kin)=823.364 temperature=1026.854 | | Etotal =747.772 grad(E)=60.000 E(BOND)=211.918 E(ANGL)=365.807 | | E(IMPR)=89.849 E(VDW )=19.944 E(CDIH)=42.093 E(NOE )=18.161 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1535.301 E(kin)=809.344 temperature=1009.369 | | Etotal =725.957 grad(E)=56.410 E(BOND)=223.046 E(ANGL)=352.438 | | E(IMPR)=71.284 E(VDW )=19.741 E(CDIH)=40.683 E(NOE )=18.766 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1557.851 E(kin)=825.177 temperature=1029.115 | | Etotal =732.674 grad(E)=59.228 E(BOND)=230.729 E(ANGL)=356.514 | | E(IMPR)=75.047 E(VDW )=17.367 E(CDIH)=35.575 E(NOE )=17.442 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1546.838 E(kin)=806.493 temperature=1005.814 | | Etotal =740.344 grad(E)=59.893 E(BOND)=241.123 E(ANGL)=360.708 | | E(IMPR)=62.612 E(VDW )=16.046 E(CDIH)=39.835 E(NOE )=20.021 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1533.187 E(kin)=773.218 temperature=964.314 | | Etotal =759.970 grad(E)=59.335 E(BOND)=243.262 E(ANGL)=343.803 | | E(IMPR)=80.486 E(VDW )=15.206 E(CDIH)=44.240 E(NOE )=32.972 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1539.496 E(kin)=785.596 temperature=979.752 | | Etotal =753.900 grad(E)=60.588 E(BOND)=260.013 E(ANGL)=359.961 | | E(IMPR)=72.935 E(VDW )=15.471 E(CDIH)=34.557 E(NOE )=10.963 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1543.818 E(kin)=776.279 temperature=968.132 | | Etotal =767.539 grad(E)=62.575 E(BOND)=248.052 E(ANGL)=377.724 | | E(IMPR)=81.851 E(VDW )=15.309 E(CDIH)=28.029 E(NOE )=16.574 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1568.569 E(kin)=812.158 temperature=1012.878 | | Etotal =756.411 grad(E)=59.830 E(BOND)=237.961 E(ANGL)=381.612 | | E(IMPR)=70.631 E(VDW )=15.631 E(CDIH)=33.801 E(NOE )=16.775 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1521.294 E(kin)=791.440 temperature=987.040 | | Etotal =729.855 grad(E)=59.566 E(BOND)=241.688 E(ANGL)=346.690 | | E(IMPR)=83.571 E(VDW )=16.089 E(CDIH)=29.473 E(NOE )=12.343 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1544.449 E(kin)=814.042 temperature=1015.228 | | Etotal =730.407 grad(E)=62.982 E(BOND)=256.284 E(ANGL)=332.082 | | E(IMPR)=68.809 E(VDW )=16.682 E(CDIH)=33.865 E(NOE )=22.684 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1541.729 E(kin)=803.708 temperature=1002.340 | | Etotal =738.021 grad(E)=59.312 E(BOND)=206.453 E(ANGL)=390.029 | | E(IMPR)=65.239 E(VDW )=18.493 E(CDIH)=36.993 E(NOE )=20.815 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1559.353 E(kin)=851.416 temperature=1061.839 | | Etotal =707.937 grad(E)=55.606 E(BOND)=223.706 E(ANGL)=316.894 | | E(IMPR)=90.635 E(VDW )=20.467 E(CDIH)=38.034 E(NOE )=18.201 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1575.007 E(kin)=790.896 temperature=986.361 | | Etotal =784.111 grad(E)=63.903 E(BOND)=241.506 E(ANGL)=401.310 | | E(IMPR)=53.339 E(VDW )=19.411 E(CDIH)=46.957 E(NOE )=21.587 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1569.970 E(kin)=814.035 temperature=1015.220 | | Etotal =755.935 grad(E)=60.990 E(BOND)=226.791 E(ANGL)=366.197 | | E(IMPR)=78.003 E(VDW )=18.714 E(CDIH)=43.404 E(NOE )=22.825 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1605.832 E(kin)=793.108 temperature=989.120 | | Etotal =812.725 grad(E)=63.098 E(BOND)=275.859 E(ANGL)=386.551 | | E(IMPR)=74.361 E(VDW )=19.084 E(CDIH)=41.487 E(NOE )=15.383 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1607.479 E(kin)=796.256 temperature=993.047 | | Etotal =811.222 grad(E)=62.440 E(BOND)=261.388 E(ANGL)=380.167 | | E(IMPR)=87.026 E(VDW )=19.726 E(CDIH)=49.157 E(NOE )=13.758 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1611.520 E(kin)=793.098 temperature=989.108 | | Etotal =818.421 grad(E)=64.076 E(BOND)=251.313 E(ANGL)=396.521 | | E(IMPR)=74.051 E(VDW )=18.160 E(CDIH)=54.824 E(NOE )=23.552 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1613.489 E(kin)=812.460 temperature=1013.256 | | Etotal =801.028 grad(E)=62.611 E(BOND)=273.149 E(ANGL)=368.918 | | E(IMPR)=64.678 E(VDW )=17.062 E(CDIH)=54.120 E(NOE )=23.101 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1598.938 E(kin)=787.768 temperature=982.461 | | Etotal =811.170 grad(E)=64.806 E(BOND)=277.277 E(ANGL)=343.285 | | E(IMPR)=98.168 E(VDW )=14.534 E(CDIH)=56.860 E(NOE )=21.046 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1593.910 E(kin)=822.625 temperature=1025.932 | | Etotal =771.285 grad(E)=61.119 E(BOND)=214.234 E(ANGL)=372.849 | | E(IMPR)=103.434 E(VDW )=14.547 E(CDIH)=49.172 E(NOE )=17.049 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1591.051 E(kin)=794.867 temperature=991.314 | | Etotal =796.184 grad(E)=63.146 E(BOND)=217.455 E(ANGL)=409.508 | | E(IMPR)=99.276 E(VDW )=14.661 E(CDIH)=41.029 E(NOE )=14.256 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1576.560 E(kin)=781.193 temperature=974.261 | | Etotal =795.367 grad(E)=63.652 E(BOND)=255.027 E(ANGL)=377.835 | | E(IMPR)=79.884 E(VDW )=16.819 E(CDIH)=41.116 E(NOE )=24.685 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1562.265 E(kin)=769.444 temperature=959.608 | | Etotal =792.821 grad(E)=63.319 E(BOND)=235.908 E(ANGL)=390.719 | | E(IMPR)=81.948 E(VDW )=20.327 E(CDIH)=46.467 E(NOE )=17.452 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1578.061 E(kin)=825.821 temperature=1029.918 | | Etotal =752.240 grad(E)=62.980 E(BOND)=255.515 E(ANGL)=350.548 | | E(IMPR)=69.634 E(VDW )=22.794 E(CDIH)=39.100 E(NOE )=14.648 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1589.960 E(kin)=813.577 temperature=1014.648 | | Etotal =776.383 grad(E)=64.665 E(BOND)=255.061 E(ANGL)=363.542 | | E(IMPR)=80.705 E(VDW )=23.943 E(CDIH)=37.908 E(NOE )=15.224 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1579.844 E(kin)=816.284 temperature=1018.024 | | Etotal =763.560 grad(E)=63.849 E(BOND)=243.698 E(ANGL)=367.173 | | E(IMPR)=70.634 E(VDW )=22.400 E(CDIH)=32.650 E(NOE )=27.006 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1589.369 E(kin)=794.177 temperature=990.454 | | Etotal =795.192 grad(E)=62.763 E(BOND)=241.201 E(ANGL)=382.311 | | E(IMPR)=83.546 E(VDW )=24.320 E(CDIH)=43.821 E(NOE )=19.992 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1588.651 E(kin)=783.114 temperature=976.656 | | Etotal =805.537 grad(E)=66.761 E(BOND)=263.944 E(ANGL)=387.894 | | E(IMPR)=74.855 E(VDW )=23.108 E(CDIH)=33.484 E(NOE )=22.252 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1588.242 E(kin)=856.080 temperature=1067.655 | | Etotal =732.163 grad(E)=62.060 E(BOND)=257.923 E(ANGL)=319.579 | | E(IMPR)=73.559 E(VDW )=21.823 E(CDIH)=40.214 E(NOE )=19.063 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1576.731 E(kin)=787.036 temperature=981.548 | | Etotal =789.695 grad(E)=62.164 E(BOND)=222.389 E(ANGL)=401.986 | | E(IMPR)=87.446 E(VDW )=21.279 E(CDIH)=35.502 E(NOE )=21.092 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1562.269 E(kin)=803.314 temperature=1001.848 | | Etotal =758.956 grad(E)=62.549 E(BOND)=254.740 E(ANGL)=346.433 | | E(IMPR)=84.636 E(VDW )=21.598 E(CDIH)=34.616 E(NOE )=16.932 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1557.293 E(kin)=811.998 temperature=1012.679 | | Etotal =745.296 grad(E)=61.701 E(BOND)=249.711 E(ANGL)=347.764 | | E(IMPR)=93.099 E(VDW )=20.886 E(CDIH)=26.581 E(NOE )=7.254 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1554.381 E(kin)=803.395 temperature=1001.950 | | Etotal =750.986 grad(E)=60.207 E(BOND)=226.522 E(ANGL)=372.525 | | E(IMPR)=88.840 E(VDW )=20.994 E(CDIH)=33.556 E(NOE )=8.549 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1557.004 E(kin)=783.332 temperature=976.928 | | Etotal =773.672 grad(E)=62.140 E(BOND)=227.292 E(ANGL)=379.952 | | E(IMPR)=94.248 E(VDW )=21.043 E(CDIH)=25.689 E(NOE )=25.448 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1581.124 E(kin)=805.650 temperature=1004.762 | | Etotal =775.474 grad(E)=62.887 E(BOND)=225.443 E(ANGL)=372.506 | | E(IMPR)=96.047 E(VDW )=19.701 E(CDIH)=37.572 E(NOE )=24.204 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1593.407 E(kin)=811.425 temperature=1011.965 | | Etotal =781.982 grad(E)=65.051 E(BOND)=256.541 E(ANGL)=365.098 | | E(IMPR)=80.163 E(VDW )=17.235 E(CDIH)=45.547 E(NOE )=17.398 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1557.744 E(kin)=790.669 temperature=986.079 | | Etotal =767.075 grad(E)=65.685 E(BOND)=265.451 E(ANGL)=350.229 | | E(IMPR)=76.358 E(VDW )=16.697 E(CDIH)=35.986 E(NOE )=22.353 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1559.606 E(kin)=816.207 temperature=1017.928 | | Etotal =743.399 grad(E)=61.238 E(BOND)=230.165 E(ANGL)=355.278 | | E(IMPR)=91.565 E(VDW )=17.505 E(CDIH)=33.761 E(NOE )=15.124 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1598.013 E(kin)=801.804 temperature=999.966 | | Etotal =796.209 grad(E)=63.542 E(BOND)=234.511 E(ANGL)=402.393 | | E(IMPR)=86.549 E(VDW )=17.851 E(CDIH)=31.339 E(NOE )=23.566 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1573.930 E(kin)=802.443 temperature=1000.762 | | Etotal =771.487 grad(E)=63.849 E(BOND)=241.051 E(ANGL)=377.028 | | E(IMPR)=77.341 E(VDW )=17.930 E(CDIH)=35.620 E(NOE )=22.518 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1579.982 E(kin)=810.233 temperature=1010.477 | | Etotal =769.749 grad(E)=62.068 E(BOND)=249.792 E(ANGL)=379.077 | | E(IMPR)=69.545 E(VDW )=16.966 E(CDIH)=38.897 E(NOE )=15.471 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1570.594 E(kin)=811.329 temperature=1011.844 | | Etotal =759.265 grad(E)=62.789 E(BOND)=258.640 E(ANGL)=368.635 | | E(IMPR)=60.884 E(VDW )=16.993 E(CDIH)=42.285 E(NOE )=11.828 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1595.834 E(kin)=788.622 temperature=983.526 | | Etotal =807.211 grad(E)=63.666 E(BOND)=279.096 E(ANGL)=383.906 | | E(IMPR)=67.220 E(VDW )=17.452 E(CDIH)=45.577 E(NOE )=13.959 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1614.629 E(kin)=811.366 temperature=1011.891 | | Etotal =803.263 grad(E)=66.759 E(BOND)=300.339 E(ANGL)=340.338 | | E(IMPR)=75.418 E(VDW )=17.935 E(CDIH)=51.618 E(NOE )=17.615 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1590.559 E(kin)=797.778 temperature=994.944 | | Etotal =792.781 grad(E)=63.131 E(BOND)=253.455 E(ANGL)=382.300 | | E(IMPR)=76.171 E(VDW )=17.986 E(CDIH)=38.245 E(NOE )=24.623 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1581.241 E(kin)=776.339 temperature=968.207 | | Etotal =804.902 grad(E)=65.825 E(BOND)=281.226 E(ANGL)=379.067 | | E(IMPR)=69.481 E(VDW )=18.425 E(CDIH)=31.693 E(NOE )=25.009 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1567.345 E(kin)=763.591 temperature=952.309 | | Etotal =803.754 grad(E)=63.489 E(BOND)=225.644 E(ANGL)=427.059 | | E(IMPR)=77.551 E(VDW )=18.346 E(CDIH)=29.893 E(NOE )=25.260 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1585.060 E(kin)=797.127 temperature=994.133 | | Etotal =787.933 grad(E)=61.571 E(BOND)=223.029 E(ANGL)=398.136 | | E(IMPR)=84.738 E(VDW )=16.664 E(CDIH)=39.712 E(NOE )=25.655 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1624.454 E(kin)=799.090 temperature=996.581 | | Etotal =825.364 grad(E)=64.226 E(BOND)=263.037 E(ANGL)=379.788 | | E(IMPR)=103.086 E(VDW )=17.079 E(CDIH)=39.848 E(NOE )=22.527 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1586.279 E(kin)=762.976 temperature=951.541 | | Etotal =823.303 grad(E)=63.155 E(BOND)=247.730 E(ANGL)=376.798 | | E(IMPR)=117.877 E(VDW )=15.609 E(CDIH)=44.983 E(NOE )=20.305 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1557.163 E(kin)=777.813 temperature=970.045 | | Etotal =779.350 grad(E)=65.082 E(BOND)=250.132 E(ANGL)=382.952 | | E(IMPR)=73.760 E(VDW )=16.311 E(CDIH)=38.713 E(NOE )=17.483 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1564.449 E(kin)=773.271 temperature=964.381 | | Etotal =791.178 grad(E)=67.053 E(BOND)=258.981 E(ANGL)=376.472 | | E(IMPR)=76.759 E(VDW )=17.272 E(CDIH)=47.891 E(NOE )=13.803 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1610.241 E(kin)=805.946 temperature=1005.132 | | Etotal =804.294 grad(E)=63.172 E(BOND)=247.119 E(ANGL)=380.546 | | E(IMPR)=98.251 E(VDW )=18.142 E(CDIH)=51.838 E(NOE )=8.399 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1594.317 E(kin)=763.141 temperature=951.747 | | Etotal =831.175 grad(E)=67.529 E(BOND)=295.302 E(ANGL)=379.040 | | E(IMPR)=81.382 E(VDW )=17.687 E(CDIH)=44.972 E(NOE )=12.793 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1583.926 E(kin)=827.659 temperature=1032.210 | | Etotal =756.267 grad(E)=62.534 E(BOND)=217.254 E(ANGL)=387.090 | | E(IMPR)=90.612 E(VDW )=17.256 E(CDIH)=26.782 E(NOE )=17.273 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1570.787 E(kin)=818.325 temperature=1020.570 | | Etotal =752.461 grad(E)=62.314 E(BOND)=238.869 E(ANGL)=362.671 | | E(IMPR)=72.377 E(VDW )=17.858 E(CDIH)=40.470 E(NOE )=20.216 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1609.326 E(kin)=745.774 temperature=930.088 | | Etotal =863.552 grad(E)=67.193 E(BOND)=264.687 E(ANGL)=408.939 | | E(IMPR)=96.658 E(VDW )=20.009 E(CDIH)=38.617 E(NOE )=34.642 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1620.497 E(kin)=815.331 temperature=1016.836 | | Etotal =805.166 grad(E)=64.520 E(BOND)=271.099 E(ANGL)=362.799 | | E(IMPR)=88.544 E(VDW )=21.443 E(CDIH)=35.166 E(NOE )=26.114 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1607.264 E(kin)=807.493 temperature=1007.061 | | Etotal =799.770 grad(E)=65.465 E(BOND)=270.039 E(ANGL)=369.385 | | E(IMPR)=92.378 E(VDW )=21.575 E(CDIH)=29.947 E(NOE )=16.447 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1596.729 E(kin)=766.505 temperature=955.942 | | Etotal =830.225 grad(E)=67.168 E(BOND)=274.581 E(ANGL)=406.800 | | E(IMPR)=77.794 E(VDW )=18.409 E(CDIH)=31.270 E(NOE )=21.371 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1595.203 E(kin)=808.558 temperature=1008.389 | | Etotal =786.644 grad(E)=66.712 E(BOND)=240.514 E(ANGL)=368.654 | | E(IMPR)=95.015 E(VDW )=17.006 E(CDIH)=34.639 E(NOE )=30.817 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1606.300 E(kin)=796.049 temperature=992.788 | | Etotal =810.252 grad(E)=65.582 E(BOND)=272.209 E(ANGL)=369.448 | | E(IMPR)=77.680 E(VDW )=17.465 E(CDIH)=45.733 E(NOE )=27.717 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1620.014 E(kin)=805.763 temperature=1004.903 | | Etotal =814.251 grad(E)=65.823 E(BOND)=280.960 E(ANGL)=355.398 | | E(IMPR)=79.017 E(VDW )=17.084 E(CDIH)=60.281 E(NOE )=21.512 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1644.051 E(kin)=814.168 temperature=1015.386 | | Etotal =829.883 grad(E)=65.545 E(BOND)=277.833 E(ANGL)=386.416 | | E(IMPR)=71.328 E(VDW )=18.047 E(CDIH)=51.285 E(NOE )=24.974 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1625.593 E(kin)=825.457 temperature=1029.465 | | Etotal =800.135 grad(E)=66.056 E(BOND)=278.209 E(ANGL)=359.203 | | E(IMPR)=72.963 E(VDW )=16.533 E(CDIH)=42.493 E(NOE )=30.735 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1613.259 E(kin)=806.365 temperature=1005.653 | | Etotal =806.894 grad(E)=63.705 E(BOND)=300.947 E(ANGL)=364.762 | | E(IMPR)=61.299 E(VDW )=14.837 E(CDIH)=40.214 E(NOE )=24.835 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1641.314 E(kin)=822.043 temperature=1025.207 | | Etotal =819.271 grad(E)=64.121 E(BOND)=263.932 E(ANGL)=373.155 | | E(IMPR)=78.673 E(VDW )=14.646 E(CDIH)=51.549 E(NOE )=37.315 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1655.952 E(kin)=841.414 temperature=1049.365 | | Etotal =814.538 grad(E)=65.036 E(BOND)=270.954 E(ANGL)=374.935 | | E(IMPR)=66.959 E(VDW )=14.986 E(CDIH)=58.095 E(NOE )=28.609 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1637.002 E(kin)=811.604 temperature=1012.187 | | Etotal =825.399 grad(E)=67.027 E(BOND)=255.689 E(ANGL)=405.018 | | E(IMPR)=73.161 E(VDW )=17.749 E(CDIH)=59.219 E(NOE )=14.564 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1623.749 E(kin)=780.811 temperature=973.784 | | Etotal =842.938 grad(E)=66.937 E(BOND)=261.238 E(ANGL)=424.822 | | E(IMPR)=70.168 E(VDW )=18.569 E(CDIH)=48.797 E(NOE )=19.344 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1636.369 E(kin)=836.827 temperature=1043.645 | | Etotal =799.541 grad(E)=65.834 E(BOND)=249.920 E(ANGL)=397.184 | | E(IMPR)=73.682 E(VDW )=18.239 E(CDIH)=44.152 E(NOE )=16.364 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1608.796 E(kin)=802.135 temperature=1000.379 | | Etotal =806.660 grad(E)=63.485 E(BOND)=278.603 E(ANGL)=329.164 | | E(IMPR)=114.988 E(VDW )=18.186 E(CDIH)=49.184 E(NOE )=16.536 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1628.572 E(kin)=776.236 temperature=968.079 | | Etotal =852.335 grad(E)=66.736 E(BOND)=274.880 E(ANGL)=418.297 | | E(IMPR)=68.476 E(VDW )=17.714 E(CDIH)=47.410 E(NOE )=25.559 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1619.078 E(kin)=821.827 temperature=1024.937 | | Etotal =797.251 grad(E)=65.961 E(BOND)=260.581 E(ANGL)=362.900 | | E(IMPR)=91.540 E(VDW )=17.126 E(CDIH)=46.736 E(NOE )=18.369 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1607.148 E(kin)=774.895 temperature=966.407 | | Etotal =832.253 grad(E)=67.690 E(BOND)=263.611 E(ANGL)=378.065 | | E(IMPR)=108.344 E(VDW )=16.906 E(CDIH)=43.783 E(NOE )=21.543 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1580.059 E(kin)=786.877 temperature=981.350 | | Etotal =793.181 grad(E)=64.608 E(BOND)=226.209 E(ANGL)=409.008 | | E(IMPR)=80.504 E(VDW )=17.162 E(CDIH)=50.127 E(NOE )=10.170 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1605.022 E(kin)=804.645 temperature=1003.509 | | Etotal =800.377 grad(E)=65.800 E(BOND)=268.150 E(ANGL)=379.375 | | E(IMPR)=81.127 E(VDW )=17.710 E(CDIH)=40.835 E(NOE )=13.179 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1598.197 E(kin)=772.877 temperature=963.890 | | Etotal =825.319 grad(E)=67.365 E(BOND)=270.517 E(ANGL)=381.371 | | E(IMPR)=90.584 E(VDW )=17.325 E(CDIH)=31.847 E(NOE )=33.675 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1596.745 E(kin)=794.395 temperature=990.726 | | Etotal =802.349 grad(E)=64.900 E(BOND)=242.704 E(ANGL)=383.262 | | E(IMPR)=92.918 E(VDW )=17.395 E(CDIH)=43.350 E(NOE )=22.721 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1613.680 E(kin)=783.721 temperature=977.414 | | Etotal =829.959 grad(E)=65.113 E(BOND)=281.569 E(ANGL)=393.415 | | E(IMPR)=87.779 E(VDW )=19.875 E(CDIH)=37.754 E(NOE )=9.566 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1619.056 E(kin)=800.238 temperature=998.013 | | Etotal =818.818 grad(E)=66.057 E(BOND)=292.029 E(ANGL)=385.052 | | E(IMPR)=72.130 E(VDW )=21.897 E(CDIH)=31.819 E(NOE )=15.891 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1624.367 E(kin)=832.039 temperature=1037.673 | | Etotal =792.328 grad(E)=64.354 E(BOND)=254.418 E(ANGL)=360.479 | | E(IMPR)=84.555 E(VDW )=23.007 E(CDIH)=38.436 E(NOE )=31.433 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1625.058 E(kin)=800.084 temperature=997.820 | | Etotal =824.974 grad(E)=66.000 E(BOND)=289.842 E(ANGL)=380.288 | | E(IMPR)=71.171 E(VDW )=23.751 E(CDIH)=40.959 E(NOE )=18.963 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1612.250 E(kin)=836.424 temperature=1043.142 | | Etotal =775.826 grad(E)=64.926 E(BOND)=270.733 E(ANGL)=352.362 | | E(IMPR)=75.702 E(VDW )=24.688 E(CDIH)=31.220 E(NOE )=21.121 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1632.012 E(kin)=815.894 temperature=1017.538 | | Etotal =816.118 grad(E)=67.401 E(BOND)=287.696 E(ANGL)=369.788 | | E(IMPR)=89.410 E(VDW )=24.741 E(CDIH)=27.097 E(NOE )=17.387 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1621.433 E(kin)=816.676 temperature=1018.513 | | Etotal =804.756 grad(E)=65.022 E(BOND)=271.778 E(ANGL)=379.445 | | E(IMPR)=64.299 E(VDW )=23.604 E(CDIH)=35.898 E(NOE )=29.733 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1619.211 E(kin)=781.148 temperature=974.204 | | Etotal =838.063 grad(E)=63.972 E(BOND)=252.302 E(ANGL)=420.297 | | E(IMPR)=75.667 E(VDW )=22.954 E(CDIH)=46.856 E(NOE )=19.987 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1620.481 E(kin)=783.024 temperature=976.544 | | Etotal =837.457 grad(E)=70.967 E(BOND)=309.953 E(ANGL)=369.269 | | E(IMPR)=69.369 E(VDW )=21.717 E(CDIH)=50.382 E(NOE )=16.766 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1615.883 E(kin)=796.930 temperature=993.887 | | Etotal =818.953 grad(E)=70.119 E(BOND)=283.654 E(ANGL)=396.189 | | E(IMPR)=57.280 E(VDW )=20.680 E(CDIH)=44.902 E(NOE )=16.247 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1649.590 E(kin)=829.367 temperature=1034.341 | | Etotal =820.223 grad(E)=67.397 E(BOND)=254.006 E(ANGL)=388.489 | | E(IMPR)=82.006 E(VDW )=21.569 E(CDIH)=51.430 E(NOE )=22.723 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1647.540 E(kin)=818.975 temperature=1021.381 | | Etotal =828.564 grad(E)=64.836 E(BOND)=278.470 E(ANGL)=363.447 | | E(IMPR)=78.693 E(VDW )=23.491 E(CDIH)=60.422 E(NOE )=24.041 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1652.341 E(kin)=818.896 temperature=1021.282 | | Etotal =833.445 grad(E)=66.237 E(BOND)=250.872 E(ANGL)=400.196 | | E(IMPR)=73.889 E(VDW )=25.094 E(CDIH)=61.092 E(NOE )=22.303 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1627.076 E(kin)=842.294 temperature=1050.462 | | Etotal =784.783 grad(E)=68.024 E(BOND)=251.537 E(ANGL)=369.168 | | E(IMPR)=62.339 E(VDW )=27.294 E(CDIH)=56.702 E(NOE )=17.743 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1627.959 E(kin)=781.228 temperature=974.304 | | Etotal =846.732 grad(E)=71.663 E(BOND)=304.044 E(ANGL)=372.128 | | E(IMPR)=68.726 E(VDW )=28.226 E(CDIH)=54.287 E(NOE )=19.321 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1647.529 E(kin)=849.433 temperature=1059.366 | | Etotal =798.096 grad(E)=65.212 E(BOND)=241.839 E(ANGL)=364.049 | | E(IMPR)=67.853 E(VDW )=31.212 E(CDIH)=49.608 E(NOE )=43.534 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1645.996 E(kin)=767.678 temperature=957.405 | | Etotal =878.318 grad(E)=70.338 E(BOND)=297.344 E(ANGL)=397.214 | | E(IMPR)=84.949 E(VDW )=35.595 E(CDIH)=39.380 E(NOE )=23.836 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1660.371 E(kin)=787.423 temperature=982.030 | | Etotal =872.948 grad(E)=70.987 E(BOND)=296.212 E(ANGL)=383.028 | | E(IMPR)=94.860 E(VDW )=35.926 E(CDIH)=41.113 E(NOE )=21.808 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1636.956 E(kin)=844.663 temperature=1053.417 | | Etotal =792.293 grad(E)=66.999 E(BOND)=280.767 E(ANGL)=349.374 | | E(IMPR)=79.568 E(VDW )=34.440 E(CDIH)=31.522 E(NOE )=16.621 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1648.843 E(kin)=777.893 temperature=970.145 | | Etotal =870.950 grad(E)=69.449 E(BOND)=297.723 E(ANGL)=388.120 | | E(IMPR)=105.313 E(VDW )=34.784 E(CDIH)=27.872 E(NOE )=17.138 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1646.006 E(kin)=783.627 temperature=977.297 | | Etotal =862.379 grad(E)=69.802 E(BOND)=287.325 E(ANGL)=390.222 | | E(IMPR)=95.343 E(VDW )=35.503 E(CDIH)=32.676 E(NOE )=21.310 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1619.513 E(kin)=807.122 temperature=1006.598 | | Etotal =812.391 grad(E)=68.699 E(BOND)=294.446 E(ANGL)=355.609 | | E(IMPR)=79.876 E(VDW )=36.457 E(CDIH)=34.813 E(NOE )=11.190 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1644.231 E(kin)=798.725 temperature=996.125 | | Etotal =845.506 grad(E)=66.949 E(BOND)=291.155 E(ANGL)=371.290 | | E(IMPR)=88.252 E(VDW )=35.452 E(CDIH)=40.043 E(NOE )=19.314 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1648.695 E(kin)=815.762 temperature=1017.374 | | Etotal =832.932 grad(E)=67.213 E(BOND)=280.616 E(ANGL)=364.823 | | E(IMPR)=81.066 E(VDW )=32.806 E(CDIH)=38.664 E(NOE )=34.957 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1675.141 E(kin)=851.265 temperature=1061.651 | | Etotal =823.876 grad(E)=67.950 E(BOND)=274.325 E(ANGL)=366.026 | | E(IMPR)=74.421 E(VDW )=30.580 E(CDIH)=48.336 E(NOE )=30.188 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1662.993 E(kin)=778.938 temperature=971.448 | | Etotal =884.055 grad(E)=68.324 E(BOND)=294.433 E(ANGL)=412.598 | | E(IMPR)=84.718 E(VDW )=28.274 E(CDIH)=42.290 E(NOE )=21.742 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1624.973 E(kin)=799.271 temperature=996.806 | | Etotal =825.702 grad(E)=65.645 E(BOND)=257.900 E(ANGL)=423.771 | | E(IMPR)=64.020 E(VDW )=24.973 E(CDIH)=32.578 E(NOE )=22.461 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1614.904 E(kin)=784.283 temperature=978.114 | | Etotal =830.621 grad(E)=67.011 E(BOND)=286.984 E(ANGL)=370.711 | | E(IMPR)=96.198 E(VDW )=23.014 E(CDIH)=35.868 E(NOE )=17.846 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1617.789 E(kin)=815.186 temperature=1016.655 | | Etotal =802.603 grad(E)=67.032 E(BOND)=287.015 E(ANGL)=359.700 | | E(IMPR)=78.796 E(VDW )=19.492 E(CDIH)=40.423 E(NOE )=17.179 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1633.823 E(kin)=748.512 temperature=933.503 | | Etotal =885.311 grad(E)=69.568 E(BOND)=291.176 E(ANGL)=417.829 | | E(IMPR)=97.002 E(VDW )=19.408 E(CDIH)=36.726 E(NOE )=23.169 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1655.527 E(kin)=821.335 temperature=1024.324 | | Etotal =834.191 grad(E)=64.442 E(BOND)=270.064 E(ANGL)=373.295 | | E(IMPR)=105.882 E(VDW )=19.448 E(CDIH)=43.901 E(NOE )=21.602 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1636.395 E(kin)=809.729 temperature=1009.850 | | Etotal =826.666 grad(E)=69.717 E(BOND)=288.528 E(ANGL)=374.458 | | E(IMPR)=76.551 E(VDW )=18.457 E(CDIH)=51.555 E(NOE )=17.117 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1654.090 E(kin)=781.594 temperature=974.760 | | Etotal =872.496 grad(E)=68.932 E(BOND)=316.693 E(ANGL)=388.684 | | E(IMPR)=84.830 E(VDW )=17.824 E(CDIH)=53.703 E(NOE )=10.762 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1619.422 E(kin)=809.063 temperature=1009.019 | | Etotal =810.359 grad(E)=68.029 E(BOND)=251.024 E(ANGL)=397.301 | | E(IMPR)=74.120 E(VDW )=19.053 E(CDIH)=41.236 E(NOE )=27.625 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1648.431 E(kin)=803.813 temperature=1002.471 | | Etotal =844.619 grad(E)=70.129 E(BOND)=278.905 E(ANGL)=398.486 | | E(IMPR)=88.760 E(VDW )=19.521 E(CDIH)=33.726 E(NOE )=25.221 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1627.537 E(kin)=847.072 temperature=1056.421 | | Etotal =780.466 grad(E)=65.598 E(BOND)=254.475 E(ANGL)=352.189 | | E(IMPR)=98.359 E(VDW )=20.633 E(CDIH)=37.237 E(NOE )=17.573 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1643.164 E(kin)=811.555 temperature=1012.127 | | Etotal =831.609 grad(E)=66.781 E(BOND)=298.218 E(ANGL)=357.667 | | E(IMPR)=94.190 E(VDW )=22.383 E(CDIH)=37.246 E(NOE )=21.906 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1630.659 E(kin)=810.978 temperature=1011.407 | | Etotal =819.681 grad(E)=69.320 E(BOND)=304.814 E(ANGL)=348.181 | | E(IMPR)=93.733 E(VDW )=23.030 E(CDIH)=38.476 E(NOE )=11.447 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1618.553 E(kin)=840.569 temperature=1048.312 | | Etotal =777.983 grad(E)=65.291 E(BOND)=266.586 E(ANGL)=364.067 | | E(IMPR)=63.115 E(VDW )=22.873 E(CDIH)=37.449 E(NOE )=23.893 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1629.200 E(kin)=764.633 temperature=953.608 | | Etotal =864.567 grad(E)=69.590 E(BOND)=292.515 E(ANGL)=398.743 | | E(IMPR)=84.644 E(VDW )=22.928 E(CDIH)=43.860 E(NOE )=21.879 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1638.873 E(kin)=825.414 temperature=1029.411 | | Etotal =813.459 grad(E)=66.797 E(BOND)=282.392 E(ANGL)=348.636 | | E(IMPR)=97.053 E(VDW )=21.483 E(CDIH)=51.209 E(NOE )=12.687 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1651.623 E(kin)=841.423 temperature=1049.376 | | Etotal =810.200 grad(E)=65.717 E(BOND)=226.648 E(ANGL)=417.589 | | E(IMPR)=83.380 E(VDW )=21.197 E(CDIH)=44.003 E(NOE )=17.383 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1621.234 E(kin)=777.430 temperature=969.568 | | Etotal =843.803 grad(E)=65.292 E(BOND)=275.091 E(ANGL)=399.562 | | E(IMPR)=79.829 E(VDW )=19.468 E(CDIH)=43.673 E(NOE )=26.181 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1635.182 E(kin)=813.185 temperature=1014.160 | | Etotal =821.997 grad(E)=66.558 E(BOND)=287.396 E(ANGL)=373.861 | | E(IMPR)=66.333 E(VDW )=16.473 E(CDIH)=53.455 E(NOE )=24.480 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1632.420 E(kin)=789.115 temperature=984.141 | | Etotal =843.305 grad(E)=68.604 E(BOND)=309.949 E(ANGL)=388.022 | | E(IMPR)=62.425 E(VDW )=16.506 E(CDIH)=48.324 E(NOE )=18.080 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1612.318 E(kin)=805.314 temperature=1004.344 | | Etotal =807.004 grad(E)=66.852 E(BOND)=255.656 E(ANGL)=391.909 | | E(IMPR)=74.404 E(VDW )=17.217 E(CDIH)=49.695 E(NOE )=18.122 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1646.522 E(kin)=776.521 temperature=968.434 | | Etotal =870.001 grad(E)=71.922 E(BOND)=328.390 E(ANGL)=369.552 | | E(IMPR)=77.198 E(VDW )=18.016 E(CDIH)=48.605 E(NOE )=28.239 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1626.815 E(kin)=832.523 temperature=1038.276 | | Etotal =794.293 grad(E)=68.502 E(BOND)=273.056 E(ANGL)=342.893 | | E(IMPR)=94.809 E(VDW )=17.305 E(CDIH)=39.794 E(NOE )=26.436 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1600.721 E(kin)=757.781 temperature=945.063 | | Etotal =842.939 grad(E)=71.179 E(BOND)=296.833 E(ANGL)=395.065 | | E(IMPR)=86.112 E(VDW )=16.800 E(CDIH)=37.659 E(NOE )=10.471 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1602.729 E(kin)=840.393 temperature=1048.092 | | Etotal =762.336 grad(E)=67.361 E(BOND)=279.245 E(ANGL)=350.608 | | E(IMPR)=65.473 E(VDW )=17.452 E(CDIH)=40.691 E(NOE )=8.867 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1592.546 E(kin)=819.720 temperature=1022.309 | | Etotal =772.826 grad(E)=68.351 E(BOND)=284.680 E(ANGL)=343.314 | | E(IMPR)=80.317 E(VDW )=16.319 E(CDIH)=35.234 E(NOE )=12.962 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1594.086 E(kin)=843.730 temperature=1052.253 | | Etotal =750.356 grad(E)=65.035 E(BOND)=239.734 E(ANGL)=362.880 | | E(IMPR)=80.711 E(VDW )=15.286 E(CDIH)=26.796 E(NOE )=24.950 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1600.016 E(kin)=741.341 temperature=924.559 | | Etotal =858.676 grad(E)=69.101 E(BOND)=268.656 E(ANGL)=439.112 | | E(IMPR)=82.016 E(VDW )=17.403 E(CDIH)=27.662 E(NOE )=23.826 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1606.823 E(kin)=806.985 temperature=1006.427 | | Etotal =799.838 grad(E)=67.848 E(BOND)=275.033 E(ANGL)=376.530 | | E(IMPR)=73.429 E(VDW )=20.165 E(CDIH)=37.127 E(NOE )=17.554 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1645.826 E(kin)=766.710 temperature=956.198 | | Etotal =879.116 grad(E)=67.680 E(BOND)=280.566 E(ANGL)=424.091 | | E(IMPR)=90.712 E(VDW )=22.267 E(CDIH)=40.133 E(NOE )=21.348 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1635.947 E(kin)=863.702 temperature=1077.161 | | Etotal =772.246 grad(E)=61.700 E(BOND)=225.974 E(ANGL)=356.396 | | E(IMPR)=103.811 E(VDW )=21.695 E(CDIH)=42.515 E(NOE )=21.856 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1653.617 E(kin)=808.837 temperature=1008.737 | | Etotal =844.780 grad(E)=66.949 E(BOND)=271.386 E(ANGL)=417.878 | | E(IMPR)=77.406 E(VDW )=20.045 E(CDIH)=37.994 E(NOE )=20.070 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1657.767 E(kin)=857.682 temperature=1069.653 | | Etotal =800.086 grad(E)=66.286 E(BOND)=283.619 E(ANGL)=357.143 | | E(IMPR)=92.142 E(VDW )=19.555 E(CDIH)=29.706 E(NOE )=17.921 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1614.225 E(kin)=771.373 temperature=962.014 | | Etotal =842.852 grad(E)=68.351 E(BOND)=295.113 E(ANGL)=383.086 | | E(IMPR)=87.923 E(VDW )=19.919 E(CDIH)=27.875 E(NOE )=28.936 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1621.339 E(kin)=821.325 temperature=1024.311 | | Etotal =800.014 grad(E)=66.852 E(BOND)=265.278 E(ANGL)=367.090 | | E(IMPR)=81.489 E(VDW )=19.922 E(CDIH)=39.425 E(NOE )=26.810 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1652.364 E(kin)=782.325 temperature=975.672 | | Etotal =870.039 grad(E)=70.909 E(BOND)=297.538 E(ANGL)=399.976 | | E(IMPR)=86.325 E(VDW )=16.741 E(CDIH)=42.865 E(NOE )=26.595 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1653.117 E(kin)=797.729 temperature=994.884 | | Etotal =855.388 grad(E)=67.948 E(BOND)=312.195 E(ANGL)=372.695 | | E(IMPR)=94.019 E(VDW )=15.633 E(CDIH)=35.331 E(NOE )=25.515 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1620.401 E(kin)=814.156 temperature=1015.370 | | Etotal =806.245 grad(E)=63.774 E(BOND)=259.205 E(ANGL)=379.000 | | E(IMPR)=90.348 E(VDW )=14.548 E(CDIH)=39.190 E(NOE )=23.953 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1637.146 E(kin)=784.841 temperature=978.810 | | Etotal =852.305 grad(E)=67.023 E(BOND)=290.833 E(ANGL)=369.440 | | E(IMPR)=121.760 E(VDW )=13.839 E(CDIH)=40.385 E(NOE )=16.047 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1613.471 E(kin)=828.083 temperature=1032.739 | | Etotal =785.388 grad(E)=64.077 E(BOND)=266.774 E(ANGL)=350.174 | | E(IMPR)=84.521 E(VDW )=13.611 E(CDIH)=55.597 E(NOE )=14.713 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1652.161 E(kin)=846.949 temperature=1056.269 | | Etotal =805.211 grad(E)=66.125 E(BOND)=278.338 E(ANGL)=338.261 | | E(IMPR)=94.446 E(VDW )=14.230 E(CDIH)=53.594 E(NOE )=26.343 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1652.372 E(kin)=820.177 temperature=1022.880 | | Etotal =832.194 grad(E)=68.735 E(BOND)=293.539 E(ANGL)=375.867 | | E(IMPR)=75.538 E(VDW )=14.540 E(CDIH)=51.614 E(NOE )=21.096 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1648.026 E(kin)=748.110 temperature=933.001 | | Etotal =899.917 grad(E)=69.435 E(BOND)=302.873 E(ANGL)=431.108 | | E(IMPR)=75.896 E(VDW )=13.290 E(CDIH)=47.339 E(NOE )=29.410 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1626.526 E(kin)=793.555 temperature=989.677 | | Etotal =832.971 grad(E)=69.168 E(BOND)=306.222 E(ANGL)=352.680 | | E(IMPR)=84.401 E(VDW )=13.990 E(CDIH)=38.188 E(NOE )=37.490 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1613.833 E(kin)=802.511 temperature=1000.847 | | Etotal =811.322 grad(E)=66.618 E(BOND)=299.379 E(ANGL)=363.030 | | E(IMPR)=83.211 E(VDW )=14.995 E(CDIH)=36.639 E(NOE )=14.069 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1622.217 E(kin)=837.495 temperature=1044.478 | | Etotal =784.722 grad(E)=66.073 E(BOND)=274.413 E(ANGL)=334.246 | | E(IMPR)=96.301 E(VDW )=16.223 E(CDIH)=56.680 E(NOE )=6.858 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1626.096 E(kin)=794.025 temperature=990.264 | | Etotal =832.071 grad(E)=66.368 E(BOND)=279.267 E(ANGL)=400.458 | | E(IMPR)=70.737 E(VDW )=16.062 E(CDIH)=54.092 E(NOE )=11.455 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1623.540 E(kin)=828.645 temperature=1033.441 | | Etotal =794.895 grad(E)=67.536 E(BOND)=281.482 E(ANGL)=367.316 | | E(IMPR)=78.137 E(VDW )=15.738 E(CDIH)=33.954 E(NOE )=18.268 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1596.205 E(kin)=778.029 temperature=970.315 | | Etotal =818.175 grad(E)=66.536 E(BOND)=256.252 E(ANGL)=410.169 | | E(IMPR)=77.707 E(VDW )=13.513 E(CDIH)=30.262 E(NOE )=30.272 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1593.363 E(kin)=820.393 temperature=1023.149 | | Etotal =772.970 grad(E)=66.105 E(BOND)=281.717 E(ANGL)=357.773 | | E(IMPR)=67.445 E(VDW )=12.608 E(CDIH)=24.579 E(NOE )=28.848 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1592.660 E(kin)=758.889 temperature=946.444 | | Etotal =833.772 grad(E)=69.638 E(BOND)=311.069 E(ANGL)=378.389 | | E(IMPR)=83.841 E(VDW )=13.063 E(CDIH)=27.845 E(NOE )=19.565 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1608.467 E(kin)=835.571 temperature=1042.079 | | Etotal =772.895 grad(E)=66.680 E(BOND)=263.140 E(ANGL)=379.709 | | E(IMPR)=76.494 E(VDW )=13.893 E(CDIH)=26.995 E(NOE )=12.664 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1588.830 E(kin)=837.263 temperature=1044.189 | | Etotal =751.566 grad(E)=65.429 E(BOND)=274.470 E(ANGL)=341.387 | | E(IMPR)=74.307 E(VDW )=13.375 E(CDIH)=27.729 E(NOE )=20.299 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1595.116 E(kin)=833.872 temperature=1039.959 | | Etotal =761.244 grad(E)=61.772 E(BOND)=228.731 E(ANGL)=391.360 | | E(IMPR)=84.553 E(VDW )=13.147 E(CDIH)=29.582 E(NOE )=13.870 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1585.347 E(kin)=826.439 temperature=1030.689 | | Etotal =758.908 grad(E)=67.241 E(BOND)=252.126 E(ANGL)=374.966 | | E(IMPR)=82.739 E(VDW )=13.006 E(CDIH)=24.792 E(NOE )=11.278 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1616.591 E(kin)=819.442 temperature=1021.963 | | Etotal =797.148 grad(E)=66.104 E(BOND)=264.954 E(ANGL)=396.595 | | E(IMPR)=76.323 E(VDW )=13.579 E(CDIH)=36.458 E(NOE )=9.240 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1616.890 E(kin)=766.795 temperature=956.304 | | Etotal =850.095 grad(E)=68.801 E(BOND)=291.436 E(ANGL)=393.145 | | E(IMPR)=97.512 E(VDW )=13.052 E(CDIH)=30.891 E(NOE )=24.060 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1600.110 E(kin)=796.418 temperature=993.248 | | Etotal =803.692 grad(E)=69.957 E(BOND)=321.172 E(ANGL)=353.637 | | E(IMPR)=76.611 E(VDW )=12.738 E(CDIH)=28.599 E(NOE )=10.936 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1587.092 E(kin)=792.805 temperature=988.742 | | Etotal =794.288 grad(E)=67.209 E(BOND)=268.822 E(ANGL)=389.725 | | E(IMPR)=81.180 E(VDW )=12.719 E(CDIH)=28.128 E(NOE )=13.714 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1612.061 E(kin)=793.551 temperature=989.673 | | Etotal =818.510 grad(E)=67.524 E(BOND)=274.505 E(ANGL)=371.513 | | E(IMPR)=96.642 E(VDW )=12.672 E(CDIH)=37.771 E(NOE )=25.407 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1586.269 E(kin)=832.349 temperature=1038.059 | | Etotal =753.920 grad(E)=63.691 E(BOND)=220.277 E(ANGL)=385.608 | | E(IMPR)=90.909 E(VDW )=13.295 E(CDIH)=29.253 E(NOE )=14.577 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1586.209 E(kin)=775.778 temperature=967.508 | | Etotal =810.431 grad(E)=69.540 E(BOND)=328.329 E(ANGL)=355.261 | | E(IMPR)=72.526 E(VDW )=13.271 E(CDIH)=29.608 E(NOE )=11.435 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1580.957 E(kin)=798.731 temperature=996.133 | | Etotal =782.226 grad(E)=65.427 E(BOND)=273.330 E(ANGL)=356.253 | | E(IMPR)=88.749 E(VDW )=13.534 E(CDIH)=34.414 E(NOE )=15.946 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1591.840 E(kin)=800.085 temperature=997.821 | | Etotal =791.755 grad(E)=67.595 E(BOND)=275.854 E(ANGL)=367.766 | | E(IMPR)=87.727 E(VDW )=13.890 E(CDIH)=34.539 E(NOE )=11.980 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1612.755 E(kin)=853.072 temperature=1063.904 | | Etotal =759.683 grad(E)=65.284 E(BOND)=262.828 E(ANGL)=350.189 | | E(IMPR)=72.794 E(VDW )=15.651 E(CDIH)=37.047 E(NOE )=21.173 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1603.432 E(kin)=795.686 temperature=992.335 | | Etotal =807.747 grad(E)=64.873 E(BOND)=241.646 E(ANGL)=409.012 | | E(IMPR)=91.635 E(VDW )=16.182 E(CDIH)=31.194 E(NOE )=18.079 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1611.609 E(kin)=825.624 temperature=1029.672 | | Etotal =785.986 grad(E)=63.164 E(BOND)=223.945 E(ANGL)=425.163 | | E(IMPR)=65.761 E(VDW )=17.435 E(CDIH)=34.821 E(NOE )=18.861 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1607.974 E(kin)=770.907 temperature=961.433 | | Etotal =837.067 grad(E)=70.792 E(BOND)=307.617 E(ANGL)=394.378 | | E(IMPR)=69.260 E(VDW )=17.149 E(CDIH)=38.176 E(NOE )=10.488 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1630.901 E(kin)=784.185 temperature=977.993 | | Etotal =846.716 grad(E)=68.676 E(BOND)=273.012 E(ANGL)=433.203 | | E(IMPR)=65.799 E(VDW )=17.062 E(CDIH)=41.361 E(NOE )=16.280 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1589.613 E(kin)=804.668 temperature=1003.538 | | Etotal =784.944 grad(E)=63.855 E(BOND)=250.981 E(ANGL)=392.324 | | E(IMPR)=72.156 E(VDW )=16.463 E(CDIH)=40.628 E(NOE )=12.393 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1608.879 E(kin)=805.278 temperature=1004.298 | | Etotal =803.601 grad(E)=66.345 E(BOND)=247.618 E(ANGL)=421.488 | | E(IMPR)=64.462 E(VDW )=15.757 E(CDIH)=39.792 E(NOE )=14.483 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1613.431 E(kin)=817.502 temperature=1019.544 | | Etotal =795.929 grad(E)=68.217 E(BOND)=275.632 E(ANGL)=373.549 | | E(IMPR)=86.432 E(VDW )=15.123 E(CDIH)=37.569 E(NOE )=7.624 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1620.843 E(kin)=852.588 temperature=1063.300 | | Etotal =768.256 grad(E)=65.759 E(BOND)=244.112 E(ANGL)=388.370 | | E(IMPR)=77.476 E(VDW )=16.762 E(CDIH)=32.877 E(NOE )=8.659 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1602.655 E(kin)=784.599 temperature=978.509 | | Etotal =818.056 grad(E)=66.559 E(BOND)=282.108 E(ANGL)=387.290 | | E(IMPR)=84.689 E(VDW )=16.981 E(CDIH)=33.457 E(NOE )=13.532 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1610.723 E(kin)=759.941 temperature=947.757 | | Etotal =850.782 grad(E)=70.812 E(BOND)=293.940 E(ANGL)=407.979 | | E(IMPR)=84.442 E(VDW )=16.743 E(CDIH)=31.486 E(NOE )=16.192 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1594.502 E(kin)=816.750 temperature=1018.606 | | Etotal =777.751 grad(E)=65.568 E(BOND)=274.961 E(ANGL)=354.157 | | E(IMPR)=81.325 E(VDW )=16.790 E(CDIH)=34.950 E(NOE )=15.568 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1583.500 E(kin)=859.171 temperature=1071.511 | | Etotal =724.328 grad(E)=64.541 E(BOND)=251.359 E(ANGL)=349.313 | | E(IMPR)=71.524 E(VDW )=15.768 E(CDIH)=24.251 E(NOE )=12.114 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1600.226 E(kin)=798.240 temperature=995.521 | | Etotal =801.986 grad(E)=67.946 E(BOND)=266.371 E(ANGL)=387.731 | | E(IMPR)=94.307 E(VDW )=17.266 E(CDIH)=21.373 E(NOE )=14.937 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1575.021 E(kin)=792.469 temperature=988.324 | | Etotal =782.552 grad(E)=66.906 E(BOND)=274.799 E(ANGL)=363.244 | | E(IMPR)=86.191 E(VDW )=19.287 E(CDIH)=22.805 E(NOE )=16.226 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1612.187 E(kin)=791.690 temperature=987.352 | | Etotal =820.497 grad(E)=69.877 E(BOND)=261.473 E(ANGL)=399.126 | | E(IMPR)=105.503 E(VDW )=21.119 E(CDIH)=28.032 E(NOE )=5.243 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1632.425 E(kin)=783.801 temperature=977.513 | | Etotal =848.624 grad(E)=68.384 E(BOND)=277.989 E(ANGL)=396.588 | | E(IMPR)=107.238 E(VDW )=21.875 E(CDIH)=25.952 E(NOE )=18.983 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1618.366 E(kin)=781.475 temperature=974.613 | | Etotal =836.891 grad(E)=68.055 E(BOND)=278.060 E(ANGL)=371.370 | | E(IMPR)=105.063 E(VDW )=22.603 E(CDIH)=36.279 E(NOE )=23.517 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1611.534 E(kin)=846.596 temperature=1055.827 | | Etotal =764.938 grad(E)=64.526 E(BOND)=288.317 E(ANGL)=312.121 | | E(IMPR)=81.464 E(VDW )=21.892 E(CDIH)=46.089 E(NOE )=15.055 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1615.727 E(kin)=830.166 temperature=1035.337 | | Etotal =785.561 grad(E)=65.759 E(BOND)=265.066 E(ANGL)=386.451 | | E(IMPR)=76.359 E(VDW )=20.854 E(CDIH)=29.751 E(NOE )=7.081 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1612.630 E(kin)=824.266 temperature=1027.979 | | Etotal =788.365 grad(E)=69.223 E(BOND)=302.995 E(ANGL)=326.672 | | E(IMPR)=96.539 E(VDW )=18.733 E(CDIH)=29.870 E(NOE )=13.555 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1649.683 E(kin)=831.486 temperature=1036.983 | | Etotal =818.197 grad(E)=69.188 E(BOND)=280.231 E(ANGL)=369.731 | | E(IMPR)=84.614 E(VDW )=16.777 E(CDIH)=47.295 E(NOE )=19.549 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1605.785 E(kin)=805.357 temperature=1004.397 | | Etotal =800.428 grad(E)=69.884 E(BOND)=270.199 E(ANGL)=360.925 | | E(IMPR)=96.422 E(VDW )=15.735 E(CDIH)=42.888 E(NOE )=14.259 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1615.014 E(kin)=851.863 temperature=1062.397 | | Etotal =763.151 grad(E)=66.386 E(BOND)=254.322 E(ANGL)=373.642 | | E(IMPR)=74.337 E(VDW )=15.423 E(CDIH)=34.985 E(NOE )=10.442 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1614.767 E(kin)=834.399 temperature=1040.617 | | Etotal =780.368 grad(E)=66.301 E(BOND)=259.308 E(ANGL)=363.924 | | E(IMPR)=86.056 E(VDW )=17.764 E(CDIH)=44.421 E(NOE )=8.894 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1613.937 E(kin)=793.288 temperature=989.345 | | Etotal =820.649 grad(E)=68.578 E(BOND)=287.655 E(ANGL)=384.716 | | E(IMPR)=79.197 E(VDW )=19.592 E(CDIH)=36.011 E(NOE )=13.478 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1609.854 E(kin)=831.335 temperature=1036.795 | | Etotal =778.519 grad(E)=69.614 E(BOND)=291.345 E(ANGL)=346.894 | | E(IMPR)=63.013 E(VDW )=18.741 E(CDIH)=45.085 E(NOE )=13.441 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1624.124 E(kin)=774.044 temperature=965.345 | | Etotal =850.080 grad(E)=71.533 E(BOND)=271.952 E(ANGL)=421.453 | | E(IMPR)=87.231 E(VDW )=18.000 E(CDIH)=36.298 E(NOE )=15.146 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1624.641 E(kin)=811.656 temperature=1012.253 | | Etotal =812.985 grad(E)=70.607 E(BOND)=297.726 E(ANGL)=360.174 | | E(IMPR)=78.485 E(VDW )=18.089 E(CDIH)=42.092 E(NOE )=16.419 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1632.767 E(kin)=806.459 temperature=1005.771 | | Etotal =826.308 grad(E)=71.714 E(BOND)=302.291 E(ANGL)=357.578 | | E(IMPR)=87.300 E(VDW )=17.334 E(CDIH)=36.298 E(NOE )=25.507 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1649.503 E(kin)=785.009 temperature=979.019 | | Etotal =864.494 grad(E)=71.973 E(BOND)=321.751 E(ANGL)=395.810 | | E(IMPR)=64.596 E(VDW )=17.348 E(CDIH)=32.408 E(NOE )=32.581 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1650.490 E(kin)=810.445 temperature=1010.743 | | Etotal =840.045 grad(E)=71.239 E(BOND)=297.053 E(ANGL)=384.963 | | E(IMPR)=90.529 E(VDW )=18.289 E(CDIH)=30.512 E(NOE )=18.699 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2786.071 E(kin)=796.525 temperature=993.382 | | Etotal =1989.546 grad(E)=152.199 E(BOND)=284.551 E(ANGL)=932.896 | | E(IMPR)=707.041 E(VDW )=17.399 E(CDIH)=29.893 E(NOE )=17.765 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1832.571 E(kin)=823.735 temperature=1027.317 | | Etotal =1008.835 grad(E)=108.197 E(BOND)=312.077 E(ANGL)=461.995 | | E(IMPR)=162.309 E(VDW )=17.842 E(CDIH)=36.410 E(NOE )=18.202 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1729.542 E(kin)=856.277 temperature=1067.901 | | Etotal =873.265 grad(E)=95.295 E(BOND)=221.872 E(ANGL)=425.991 | | E(IMPR)=153.768 E(VDW )=18.284 E(CDIH)=35.067 E(NOE )=18.284 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1715.020 E(kin)=803.838 temperature=1002.503 | | Etotal =911.182 grad(E)=101.333 E(BOND)=276.943 E(ANGL)=432.659 | | E(IMPR)=134.304 E(VDW )=18.170 E(CDIH)=35.796 E(NOE )=13.310 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1700.991 E(kin)=800.948 temperature=998.897 | | Etotal =900.044 grad(E)=97.894 E(BOND)=238.017 E(ANGL)=439.702 | | E(IMPR)=141.221 E(VDW )=19.394 E(CDIH)=35.678 E(NOE )=26.032 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1757.934 E(kin)=789.753 temperature=984.937 | | Etotal =968.181 grad(E)=103.977 E(BOND)=289.159 E(ANGL)=474.381 | | E(IMPR)=119.171 E(VDW )=22.204 E(CDIH)=38.463 E(NOE )=24.804 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1745.239 E(kin)=821.992 temperature=1025.143 | | Etotal =923.247 grad(E)=104.057 E(BOND)=298.465 E(ANGL)=409.877 | | E(IMPR)=146.751 E(VDW )=22.739 E(CDIH)=29.254 E(NOE )=16.162 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1712.582 E(kin)=804.564 temperature=1003.408 | | Etotal =908.018 grad(E)=101.092 E(BOND)=315.949 E(ANGL)=393.068 | | E(IMPR)=135.804 E(VDW )=23.997 E(CDIH)=29.232 E(NOE )=9.967 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1726.654 E(kin)=799.259 temperature=996.792 | | Etotal =927.395 grad(E)=101.344 E(BOND)=312.568 E(ANGL)=408.083 | | E(IMPR)=128.935 E(VDW )=23.845 E(CDIH)=35.047 E(NOE )=18.917 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1729.317 E(kin)=778.848 temperature=971.336 | | Etotal =950.469 grad(E)=109.863 E(BOND)=287.640 E(ANGL)=448.796 | | E(IMPR)=149.171 E(VDW )=22.305 E(CDIH)=32.729 E(NOE )=9.828 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1713.827 E(kin)=830.188 temperature=1035.364 | | Etotal =883.640 grad(E)=100.254 E(BOND)=299.606 E(ANGL)=399.645 | | E(IMPR)=111.167 E(VDW )=21.796 E(CDIH)=36.794 E(NOE )=14.632 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1716.282 E(kin)=801.592 temperature=999.701 | | Etotal =914.691 grad(E)=108.249 E(BOND)=276.280 E(ANGL)=413.545 | | E(IMPR)=157.891 E(VDW )=20.889 E(CDIH)=30.598 E(NOE )=15.489 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1717.418 E(kin)=845.854 temperature=1054.902 | | Etotal =871.565 grad(E)=107.741 E(BOND)=284.492 E(ANGL)=374.188 | | E(IMPR)=142.352 E(VDW )=20.349 E(CDIH)=31.384 E(NOE )=18.800 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1744.774 E(kin)=754.610 temperature=941.107 | | Etotal =990.165 grad(E)=111.616 E(BOND)=311.231 E(ANGL)=457.087 | | E(IMPR)=139.323 E(VDW )=19.644 E(CDIH)=41.737 E(NOE )=21.143 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1733.725 E(kin)=793.568 temperature=989.695 | | Etotal =940.157 grad(E)=111.602 E(BOND)=314.831 E(ANGL)=417.044 | | E(IMPR)=134.372 E(VDW )=17.734 E(CDIH)=30.496 E(NOE )=25.680 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1745.764 E(kin)=775.090 temperature=966.649 | | Etotal =970.674 grad(E)=110.094 E(BOND)=309.024 E(ANGL)=443.722 | | E(IMPR)=144.516 E(VDW )=17.686 E(CDIH)=31.275 E(NOE )=24.451 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1730.187 E(kin)=836.562 temperature=1043.314 | | Etotal =893.624 grad(E)=103.738 E(BOND)=287.049 E(ANGL)=399.562 | | E(IMPR)=139.251 E(VDW )=17.145 E(CDIH)=31.884 E(NOE )=18.734 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1748.053 E(kin)=801.371 temperature=999.425 | | Etotal =946.683 grad(E)=107.088 E(BOND)=287.684 E(ANGL)=429.802 | | E(IMPR)=156.157 E(VDW )=15.995 E(CDIH)=39.329 E(NOE )=17.716 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1712.932 E(kin)=799.713 temperature=997.358 | | Etotal =913.219 grad(E)=103.574 E(BOND)=282.078 E(ANGL)=424.853 | | E(IMPR)=124.177 E(VDW )=15.741 E(CDIH)=35.333 E(NOE )=31.036 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1712.075 E(kin)=758.160 temperature=945.535 | | Etotal =953.916 grad(E)=107.675 E(BOND)=286.212 E(ANGL)=487.655 | | E(IMPR)=122.277 E(VDW )=15.425 E(CDIH)=24.545 E(NOE )=17.801 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1705.422 E(kin)=766.342 temperature=955.739 | | Etotal =939.080 grad(E)=105.187 E(BOND)=298.013 E(ANGL)=470.519 | | E(IMPR)=113.298 E(VDW )=13.033 E(CDIH)=26.732 E(NOE )=17.485 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1711.904 E(kin)=777.752 temperature=969.969 | | Etotal =934.152 grad(E)=104.791 E(BOND)=303.293 E(ANGL)=448.413 | | E(IMPR)=117.140 E(VDW )=13.839 E(CDIH)=34.265 E(NOE )=17.201 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1713.637 E(kin)=858.444 temperature=1070.603 | | Etotal =855.193 grad(E)=97.801 E(BOND)=254.962 E(ANGL)=400.679 | | E(IMPR)=124.478 E(VDW )=14.144 E(CDIH)=35.754 E(NOE )=25.176 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1716.140 E(kin)=817.502 temperature=1019.543 | | Etotal =898.638 grad(E)=100.680 E(BOND)=294.037 E(ANGL)=414.301 | | E(IMPR)=115.091 E(VDW )=14.029 E(CDIH)=36.614 E(NOE )=24.565 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1705.710 E(kin)=800.488 temperature=998.325 | | Etotal =905.221 grad(E)=105.087 E(BOND)=266.078 E(ANGL)=438.137 | | E(IMPR)=126.451 E(VDW )=13.819 E(CDIH)=34.604 E(NOE )=26.133 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1677.353 E(kin)=775.697 temperature=967.407 | | Etotal =901.656 grad(E)=103.890 E(BOND)=289.471 E(ANGL)=437.954 | | E(IMPR)=118.653 E(VDW )=14.786 E(CDIH)=23.604 E(NOE )=17.187 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1684.474 E(kin)=770.129 temperature=960.462 | | Etotal =914.345 grad(E)=103.107 E(BOND)=291.561 E(ANGL)=446.807 | | E(IMPR)=117.789 E(VDW )=15.990 E(CDIH)=22.408 E(NOE )=19.789 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1713.158 E(kin)=822.998 temperature=1026.398 | | Etotal =890.159 grad(E)=99.930 E(BOND)=304.115 E(ANGL)=410.683 | | E(IMPR)=104.910 E(VDW )=17.192 E(CDIH)=27.506 E(NOE )=25.753 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1706.895 E(kin)=823.160 temperature=1026.599 | | Etotal =883.735 grad(E)=101.645 E(BOND)=270.951 E(ANGL)=421.998 | | E(IMPR)=121.728 E(VDW )=17.054 E(CDIH)=26.542 E(NOE )=25.462 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1708.588 E(kin)=777.509 temperature=969.666 | | Etotal =931.080 grad(E)=105.649 E(BOND)=320.725 E(ANGL)=421.944 | | E(IMPR)=130.925 E(VDW )=15.888 E(CDIH)=23.187 E(NOE )=18.410 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1699.439 E(kin)=810.479 temperature=1010.785 | | Etotal =888.960 grad(E)=97.900 E(BOND)=285.636 E(ANGL)=433.890 | | E(IMPR)=110.895 E(VDW )=14.355 E(CDIH)=20.434 E(NOE )=23.749 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1704.390 E(kin)=809.443 temperature=1009.492 | | Etotal =894.947 grad(E)=102.800 E(BOND)=340.144 E(ANGL)=380.747 | | E(IMPR)=97.600 E(VDW )=16.174 E(CDIH)=34.651 E(NOE )=25.631 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1704.675 E(kin)=786.440 temperature=980.805 | | Etotal =918.235 grad(E)=106.267 E(BOND)=318.724 E(ANGL)=419.216 | | E(IMPR)=113.703 E(VDW )=17.050 E(CDIH)=29.658 E(NOE )=19.883 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1712.916 E(kin)=809.716 temperature=1009.833 | | Etotal =903.200 grad(E)=103.666 E(BOND)=270.830 E(ANGL)=445.986 | | E(IMPR)=113.647 E(VDW )=16.153 E(CDIH)=29.031 E(NOE )=27.552 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1699.414 E(kin)=814.580 temperature=1015.899 | | Etotal =884.834 grad(E)=103.612 E(BOND)=293.832 E(ANGL)=378.176 | | E(IMPR)=125.748 E(VDW )=16.895 E(CDIH)=44.185 E(NOE )=25.999 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1702.391 E(kin)=806.449 temperature=1005.759 | | Etotal =895.942 grad(E)=99.858 E(BOND)=327.875 E(ANGL)=387.778 | | E(IMPR)=108.667 E(VDW )=16.092 E(CDIH)=33.604 E(NOE )=21.926 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1717.637 E(kin)=804.868 temperature=1003.787 | | Etotal =912.769 grad(E)=105.865 E(BOND)=284.161 E(ANGL)=410.901 | | E(IMPR)=145.882 E(VDW )=16.433 E(CDIH)=36.206 E(NOE )=19.187 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1722.722 E(kin)=834.537 temperature=1040.789 | | Etotal =888.185 grad(E)=103.820 E(BOND)=302.651 E(ANGL)=396.980 | | E(IMPR)=106.279 E(VDW )=17.321 E(CDIH)=42.595 E(NOE )=22.358 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1758.733 E(kin)=762.820 temperature=951.347 | | Etotal =995.913 grad(E)=114.836 E(BOND)=322.666 E(ANGL)=414.822 | | E(IMPR)=175.342 E(VDW )=18.595 E(CDIH)=41.476 E(NOE )=23.013 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1753.392 E(kin)=809.797 temperature=1009.933 | | Etotal =943.596 grad(E)=109.659 E(BOND)=307.555 E(ANGL)=420.499 | | E(IMPR)=132.113 E(VDW )=20.148 E(CDIH)=41.018 E(NOE )=22.263 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1724.115 E(kin)=794.529 temperature=990.892 | | Etotal =929.586 grad(E)=104.694 E(BOND)=319.904 E(ANGL)=411.138 | | E(IMPR)=121.327 E(VDW )=18.670 E(CDIH)=40.609 E(NOE )=17.938 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1718.333 E(kin)=833.738 temperature=1039.792 | | Etotal =884.595 grad(E)=100.790 E(BOND)=268.945 E(ANGL)=418.644 | | E(IMPR)=120.469 E(VDW )=19.561 E(CDIH)=39.995 E(NOE )=16.982 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1708.766 E(kin)=848.128 temperature=1057.739 | | Etotal =860.638 grad(E)=95.649 E(BOND)=294.298 E(ANGL)=402.827 | | E(IMPR)=93.421 E(VDW )=20.707 E(CDIH)=37.518 E(NOE )=11.867 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1712.318 E(kin)=774.490 temperature=965.901 | | Etotal =937.829 grad(E)=100.845 E(BOND)=319.331 E(ANGL)=420.721 | | E(IMPR)=116.109 E(VDW )=22.800 E(CDIH)=39.204 E(NOE )=19.664 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1735.993 E(kin)=800.114 temperature=997.858 | | Etotal =935.879 grad(E)=104.100 E(BOND)=324.111 E(ANGL)=407.753 | | E(IMPR)=108.264 E(VDW )=23.584 E(CDIH)=36.037 E(NOE )=36.129 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1750.160 E(kin)=814.136 temperature=1015.346 | | Etotal =936.024 grad(E)=103.849 E(BOND)=288.994 E(ANGL)=437.567 | | E(IMPR)=123.976 E(VDW )=25.137 E(CDIH)=33.905 E(NOE )=26.445 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1733.834 E(kin)=777.001 temperature=969.032 | | Etotal =956.833 grad(E)=106.241 E(BOND)=292.937 E(ANGL)=471.512 | | E(IMPR)=112.844 E(VDW )=25.320 E(CDIH)=34.948 E(NOE )=19.273 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1729.736 E(kin)=787.935 temperature=982.669 | | Etotal =941.801 grad(E)=100.224 E(BOND)=287.001 E(ANGL)=472.304 | | E(IMPR)=102.292 E(VDW )=26.117 E(CDIH)=36.124 E(NOE )=17.963 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1728.825 E(kin)=851.411 temperature=1061.833 | | Etotal =877.414 grad(E)=100.577 E(BOND)=310.296 E(ANGL)=377.915 | | E(IMPR)=108.739 E(VDW )=26.563 E(CDIH)=42.017 E(NOE )=11.885 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1751.032 E(kin)=794.998 temperature=991.478 | | Etotal =956.034 grad(E)=102.748 E(BOND)=324.011 E(ANGL)=433.047 | | E(IMPR)=111.666 E(VDW )=27.825 E(CDIH)=42.438 E(NOE )=17.048 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1763.987 E(kin)=805.061 temperature=1004.028 | | Etotal =958.926 grad(E)=105.834 E(BOND)=322.511 E(ANGL)=437.461 | | E(IMPR)=120.150 E(VDW )=27.296 E(CDIH)=33.756 E(NOE )=17.751 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1773.653 E(kin)=777.543 temperature=969.708 | | Etotal =996.110 grad(E)=109.810 E(BOND)=339.400 E(ANGL)=450.532 | | E(IMPR)=108.406 E(VDW )=27.961 E(CDIH)=41.806 E(NOE )=28.005 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1734.142 E(kin)=779.122 temperature=971.678 | | Etotal =955.020 grad(E)=105.515 E(BOND)=325.073 E(ANGL)=449.365 | | E(IMPR)=95.296 E(VDW )=28.907 E(CDIH)=40.284 E(NOE )=16.095 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1754.212 E(kin)=793.512 temperature=989.624 | | Etotal =960.700 grad(E)=108.846 E(BOND)=299.545 E(ANGL)=445.288 | | E(IMPR)=121.837 E(VDW )=26.851 E(CDIH)=28.420 E(NOE )=38.758 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1763.002 E(kin)=782.328 temperature=975.676 | | Etotal =980.674 grad(E)=108.891 E(BOND)=297.133 E(ANGL)=457.766 | | E(IMPR)=143.695 E(VDW )=25.103 E(CDIH)=28.385 E(NOE )=28.592 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1736.849 E(kin)=809.773 temperature=1009.904 | | Etotal =927.076 grad(E)=104.967 E(BOND)=292.964 E(ANGL)=439.051 | | E(IMPR)=102.283 E(VDW )=24.414 E(CDIH)=40.717 E(NOE )=27.647 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1739.545 E(kin)=784.228 temperature=978.046 | | Etotal =955.318 grad(E)=106.989 E(BOND)=324.778 E(ANGL)=445.250 | | E(IMPR)=109.249 E(VDW )=24.114 E(CDIH)=35.163 E(NOE )=16.763 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1753.925 E(kin)=799.410 temperature=996.980 | | Etotal =954.516 grad(E)=103.409 E(BOND)=283.418 E(ANGL)=471.302 | | E(IMPR)=114.077 E(VDW )=22.556 E(CDIH)=36.248 E(NOE )=26.915 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1760.685 E(kin)=791.309 temperature=986.877 | | Etotal =969.376 grad(E)=110.367 E(BOND)=299.589 E(ANGL)=485.566 | | E(IMPR)=104.539 E(VDW )=23.995 E(CDIH)=42.921 E(NOE )=12.766 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1755.412 E(kin)=839.740 temperature=1047.277 | | Etotal =915.672 grad(E)=103.982 E(BOND)=287.707 E(ANGL)=435.276 | | E(IMPR)=116.615 E(VDW )=22.994 E(CDIH)=40.324 E(NOE )=12.755 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1730.562 E(kin)=807.090 temperature=1006.559 | | Etotal =923.472 grad(E)=103.766 E(BOND)=312.603 E(ANGL)=443.634 | | E(IMPR)=90.958 E(VDW )=21.360 E(CDIH)=36.672 E(NOE )=18.245 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1741.253 E(kin)=817.619 temperature=1019.689 | | Etotal =923.634 grad(E)=104.690 E(BOND)=333.881 E(ANGL)=415.632 | | E(IMPR)=104.424 E(VDW )=19.508 E(CDIH)=33.590 E(NOE )=16.599 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1711.183 E(kin)=836.920 temperature=1043.761 | | Etotal =874.263 grad(E)=101.451 E(BOND)=270.062 E(ANGL)=415.124 | | E(IMPR)=120.882 E(VDW )=19.530 E(CDIH)=34.998 E(NOE )=13.666 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1728.390 E(kin)=859.294 temperature=1071.664 | | Etotal =869.096 grad(E)=102.388 E(BOND)=304.865 E(ANGL)=367.724 | | E(IMPR)=117.029 E(VDW )=18.290 E(CDIH)=38.845 E(NOE )=22.342 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1711.345 E(kin)=827.055 temperature=1031.458 | | Etotal =884.290 grad(E)=101.377 E(BOND)=338.135 E(ANGL)=364.607 | | E(IMPR)=112.050 E(VDW )=16.934 E(CDIH)=28.535 E(NOE )=24.030 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1739.154 E(kin)=750.582 temperature=936.084 | | Etotal =988.573 grad(E)=112.817 E(BOND)=322.914 E(ANGL)=458.271 | | E(IMPR)=139.355 E(VDW )=17.323 E(CDIH)=31.612 E(NOE )=19.098 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1724.663 E(kin)=837.405 temperature=1044.366 | | Etotal =887.258 grad(E)=103.264 E(BOND)=290.405 E(ANGL)=430.407 | | E(IMPR)=98.184 E(VDW )=16.800 E(CDIH)=34.582 E(NOE )=16.879 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1726.571 E(kin)=810.441 temperature=1010.738 | | Etotal =916.129 grad(E)=104.054 E(BOND)=317.564 E(ANGL)=388.183 | | E(IMPR)=145.501 E(VDW )=15.820 E(CDIH)=27.510 E(NOE )=21.552 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1717.604 E(kin)=806.986 temperature=1006.428 | | Etotal =910.618 grad(E)=103.804 E(BOND)=298.965 E(ANGL)=411.433 | | E(IMPR)=132.098 E(VDW )=15.479 E(CDIH)=32.419 E(NOE )=20.225 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1703.211 E(kin)=825.663 temperature=1029.721 | | Etotal =877.548 grad(E)=101.711 E(BOND)=267.855 E(ANGL)=404.121 | | E(IMPR)=142.074 E(VDW )=15.272 E(CDIH)=30.224 E(NOE )=18.002 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1711.017 E(kin)=819.260 temperature=1021.736 | | Etotal =891.757 grad(E)=105.650 E(BOND)=301.025 E(ANGL)=405.153 | | E(IMPR)=128.079 E(VDW )=15.733 E(CDIH)=25.480 E(NOE )=16.287 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1692.442 E(kin)=803.303 temperature=1001.835 | | Etotal =889.139 grad(E)=97.095 E(BOND)=277.330 E(ANGL)=417.809 | | E(IMPR)=126.024 E(VDW )=16.041 E(CDIH)=27.738 E(NOE )=24.196 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1707.270 E(kin)=811.747 temperature=1012.366 | | Etotal =895.523 grad(E)=99.967 E(BOND)=297.162 E(ANGL)=393.098 | | E(IMPR)=147.622 E(VDW )=16.695 E(CDIH)=30.849 E(NOE )=10.097 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1699.354 E(kin)=811.151 temperature=1011.623 | | Etotal =888.202 grad(E)=101.626 E(BOND)=289.653 E(ANGL)=434.300 | | E(IMPR)=97.984 E(VDW )=17.990 E(CDIH)=27.097 E(NOE )=21.178 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1715.280 E(kin)=752.055 temperature=937.922 | | Etotal =963.225 grad(E)=104.861 E(BOND)=344.397 E(ANGL)=417.861 | | E(IMPR)=130.485 E(VDW )=15.831 E(CDIH)=26.503 E(NOE )=28.148 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1703.868 E(kin)=804.603 temperature=1003.457 | | Etotal =899.265 grad(E)=98.324 E(BOND)=295.305 E(ANGL)=416.478 | | E(IMPR)=114.239 E(VDW )=16.850 E(CDIH)=31.685 E(NOE )=24.707 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1717.777 E(kin)=791.402 temperature=986.993 | | Etotal =926.375 grad(E)=100.559 E(BOND)=323.890 E(ANGL)=404.894 | | E(IMPR)=126.637 E(VDW )=15.955 E(CDIH)=32.605 E(NOE )=22.395 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1731.239 E(kin)=822.392 temperature=1025.642 | | Etotal =908.847 grad(E)=100.017 E(BOND)=302.118 E(ANGL)=406.227 | | E(IMPR)=131.329 E(VDW )=15.675 E(CDIH)=30.657 E(NOE )=22.840 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1719.336 E(kin)=796.091 temperature=992.840 | | Etotal =923.245 grad(E)=100.308 E(BOND)=305.635 E(ANGL)=413.616 | | E(IMPR)=134.386 E(VDW )=15.632 E(CDIH)=29.192 E(NOE )=24.784 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1709.138 E(kin)=852.906 temperature=1063.698 | | Etotal =856.231 grad(E)=99.174 E(BOND)=265.131 E(ANGL)=407.931 | | E(IMPR)=126.273 E(VDW )=16.525 E(CDIH)=27.054 E(NOE )=13.317 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1711.709 E(kin)=766.955 temperature=956.504 | | Etotal =944.754 grad(E)=103.526 E(BOND)=353.716 E(ANGL)=426.473 | | E(IMPR)=97.628 E(VDW )=16.798 E(CDIH)=28.937 E(NOE )=21.201 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1714.415 E(kin)=829.064 temperature=1033.962 | | Etotal =885.351 grad(E)=101.209 E(BOND)=279.001 E(ANGL)=421.091 | | E(IMPR)=116.777 E(VDW )=16.803 E(CDIH)=32.301 E(NOE )=19.378 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1708.255 E(kin)=829.627 temperature=1034.665 | | Etotal =878.628 grad(E)=98.760 E(BOND)=351.208 E(ANGL)=366.505 | | E(IMPR)=100.043 E(VDW )=16.179 E(CDIH)=32.290 E(NOE )=12.403 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1707.448 E(kin)=782.241 temperature=975.568 | | Etotal =925.207 grad(E)=100.477 E(BOND)=272.564 E(ANGL)=449.199 | | E(IMPR)=130.311 E(VDW )=15.922 E(CDIH)=32.922 E(NOE )=24.288 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1702.579 E(kin)=832.506 temperature=1038.255 | | Etotal =870.073 grad(E)=96.178 E(BOND)=267.018 E(ANGL)=403.614 | | E(IMPR)=117.248 E(VDW )=16.960 E(CDIH)=39.840 E(NOE )=25.392 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1721.917 E(kin)=809.329 temperature=1009.351 | | Etotal =912.587 grad(E)=98.181 E(BOND)=302.451 E(ANGL)=430.890 | | E(IMPR)=104.177 E(VDW )=18.035 E(CDIH)=34.803 E(NOE )=22.230 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1722.004 E(kin)=837.556 temperature=1044.553 | | Etotal =884.448 grad(E)=97.378 E(BOND)=306.852 E(ANGL)=405.290 | | E(IMPR)=100.782 E(VDW )=18.957 E(CDIH)=31.651 E(NOE )=20.916 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1729.640 E(kin)=795.861 temperature=992.553 | | Etotal =933.780 grad(E)=101.718 E(BOND)=323.173 E(ANGL)=429.407 | | E(IMPR)=102.899 E(VDW )=18.528 E(CDIH)=39.225 E(NOE )=20.548 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1708.278 E(kin)=792.468 temperature=988.322 | | Etotal =915.810 grad(E)=99.230 E(BOND)=291.515 E(ANGL)=410.950 | | E(IMPR)=140.750 E(VDW )=16.736 E(CDIH)=43.655 E(NOE )=12.204 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1720.341 E(kin)=849.473 temperature=1059.416 | | Etotal =870.867 grad(E)=98.010 E(BOND)=272.144 E(ANGL)=408.014 | | E(IMPR)=115.580 E(VDW )=16.703 E(CDIH)=39.163 E(NOE )=19.263 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1725.584 E(kin)=783.340 temperature=976.939 | | Etotal =942.244 grad(E)=101.745 E(BOND)=283.956 E(ANGL)=442.903 | | E(IMPR)=130.611 E(VDW )=17.237 E(CDIH)=44.359 E(NOE )=23.178 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1721.114 E(kin)=764.377 temperature=953.289 | | Etotal =956.737 grad(E)=98.568 E(BOND)=289.528 E(ANGL)=444.908 | | E(IMPR)=135.281 E(VDW )=17.861 E(CDIH)=44.485 E(NOE )=24.674 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1725.260 E(kin)=772.320 temperature=963.195 | | Etotal =952.940 grad(E)=99.819 E(BOND)=332.006 E(ANGL)=413.874 | | E(IMPR)=118.424 E(VDW )=18.688 E(CDIH)=40.723 E(NOE )=29.225 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1732.423 E(kin)=811.729 temperature=1012.343 | | Etotal =920.694 grad(E)=103.700 E(BOND)=305.479 E(ANGL)=388.899 | | E(IMPR)=148.830 E(VDW )=17.980 E(CDIH)=34.978 E(NOE )=24.528 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1739.335 E(kin)=786.947 temperature=981.437 | | Etotal =952.388 grad(E)=104.843 E(BOND)=318.596 E(ANGL)=426.540 | | E(IMPR)=133.727 E(VDW )=18.275 E(CDIH)=34.727 E(NOE )=20.523 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1716.438 E(kin)=805.292 temperature=1004.316 | | Etotal =911.146 grad(E)=97.940 E(BOND)=303.336 E(ANGL)=414.294 | | E(IMPR)=123.503 E(VDW )=17.927 E(CDIH)=34.619 E(NOE )=17.466 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1730.929 E(kin)=806.586 temperature=1005.929 | | Etotal =924.344 grad(E)=101.806 E(BOND)=308.709 E(ANGL)=431.394 | | E(IMPR)=110.640 E(VDW )=17.928 E(CDIH)=37.781 E(NOE )=17.892 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1697.576 E(kin)=800.142 temperature=997.893 | | Etotal =897.435 grad(E)=96.705 E(BOND)=335.894 E(ANGL)=395.701 | | E(IMPR)=109.651 E(VDW )=16.965 E(CDIH)=25.450 E(NOE )=13.773 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1706.067 E(kin)=801.163 temperature=999.166 | | Etotal =904.904 grad(E)=97.673 E(BOND)=319.000 E(ANGL)=411.946 | | E(IMPR)=111.364 E(VDW )=18.261 E(CDIH)=25.349 E(NOE )=18.984 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1711.999 E(kin)=776.011 temperature=967.797 | | Etotal =935.989 grad(E)=100.128 E(BOND)=318.665 E(ANGL)=447.970 | | E(IMPR)=108.296 E(VDW )=19.012 E(CDIH)=22.197 E(NOE )=19.849 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1711.000 E(kin)=800.473 temperature=998.305 | | Etotal =910.527 grad(E)=98.038 E(BOND)=275.736 E(ANGL)=439.564 | | E(IMPR)=119.910 E(VDW )=18.848 E(CDIH)=24.549 E(NOE )=31.920 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1721.826 E(kin)=833.785 temperature=1039.850 | | Etotal =888.041 grad(E)=97.834 E(BOND)=281.216 E(ANGL)=432.965 | | E(IMPR)=101.533 E(VDW )=18.283 E(CDIH)=28.728 E(NOE )=25.316 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1710.429 E(kin)=831.554 temperature=1037.068 | | Etotal =878.875 grad(E)=97.215 E(BOND)=294.308 E(ANGL)=432.924 | | E(IMPR)=89.003 E(VDW )=18.675 E(CDIH)=28.141 E(NOE )=15.824 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1733.965 E(kin)=790.626 temperature=986.026 | | Etotal =943.338 grad(E)=103.542 E(BOND)=311.414 E(ANGL)=426.796 | | E(IMPR)=139.686 E(VDW )=19.046 E(CDIH)=29.032 E(NOE )=17.363 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1721.927 E(kin)=809.902 temperature=1010.065 | | Etotal =912.025 grad(E)=97.143 E(BOND)=327.882 E(ANGL)=413.821 | | E(IMPR)=97.375 E(VDW )=18.857 E(CDIH)=35.729 E(NOE )=18.360 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1711.134 E(kin)=831.046 temperature=1036.434 | | Etotal =880.088 grad(E)=98.404 E(BOND)=271.155 E(ANGL)=430.669 | | E(IMPR)=118.204 E(VDW )=16.209 E(CDIH)=26.376 E(NOE )=17.475 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1730.111 E(kin)=840.717 temperature=1048.495 | | Etotal =889.395 grad(E)=97.381 E(BOND)=320.898 E(ANGL)=409.111 | | E(IMPR)=94.720 E(VDW )=14.621 E(CDIH)=31.028 E(NOE )=19.016 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1711.534 E(kin)=828.692 temperature=1033.499 | | Etotal =882.842 grad(E)=97.110 E(BOND)=313.512 E(ANGL)=397.484 | | E(IMPR)=104.392 E(VDW )=14.980 E(CDIH)=29.275 E(NOE )=23.199 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1729.882 E(kin)=804.004 temperature=1002.710 | | Etotal =925.878 grad(E)=103.186 E(BOND)=350.671 E(ANGL)=392.518 | | E(IMPR)=118.011 E(VDW )=15.406 E(CDIH)=31.380 E(NOE )=17.891 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1721.908 E(kin)=826.899 temperature=1031.263 | | Etotal =895.009 grad(E)=96.264 E(BOND)=327.713 E(ANGL)=418.313 | | E(IMPR)=94.649 E(VDW )=15.563 E(CDIH)=23.933 E(NOE )=14.838 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1705.434 E(kin)=848.286 temperature=1057.935 | | Etotal =857.148 grad(E)=95.290 E(BOND)=285.208 E(ANGL)=415.552 | | E(IMPR)=99.108 E(VDW )=15.704 E(CDIH)=25.817 E(NOE )=15.759 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1707.370 E(kin)=796.319 temperature=993.125 | | Etotal =911.051 grad(E)=97.097 E(BOND)=311.570 E(ANGL)=414.482 | | E(IMPR)=121.805 E(VDW )=15.244 E(CDIH)=27.618 E(NOE )=20.333 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1705.403 E(kin)=843.642 temperature=1052.144 | | Etotal =861.761 grad(E)=92.323 E(BOND)=303.871 E(ANGL)=396.138 | | E(IMPR)=97.786 E(VDW )=15.581 E(CDIH)=30.173 E(NOE )=18.213 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1697.947 E(kin)=804.149 temperature=1002.890 | | Etotal =893.797 grad(E)=97.066 E(BOND)=323.603 E(ANGL)=400.229 | | E(IMPR)=109.067 E(VDW )=15.203 E(CDIH)=31.488 E(NOE )=14.208 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1706.443 E(kin)=799.195 temperature=996.711 | | Etotal =907.248 grad(E)=97.200 E(BOND)=320.909 E(ANGL)=410.371 | | E(IMPR)=105.176 E(VDW )=14.652 E(CDIH)=31.468 E(NOE )=24.672 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1708.512 E(kin)=808.758 temperature=1008.639 | | Etotal =899.753 grad(E)=97.474 E(BOND)=303.167 E(ANGL)=414.948 | | E(IMPR)=113.217 E(VDW )=14.568 E(CDIH)=38.166 E(NOE )=15.687 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1720.714 E(kin)=784.130 temperature=977.924 | | Etotal =936.584 grad(E)=99.922 E(BOND)=296.386 E(ANGL)=472.323 | | E(IMPR)=110.398 E(VDW )=14.494 E(CDIH)=30.407 E(NOE )=12.576 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1717.987 E(kin)=758.426 temperature=945.867 | | Etotal =959.561 grad(E)=99.942 E(BOND)=353.414 E(ANGL)=438.473 | | E(IMPR)=96.224 E(VDW )=14.875 E(CDIH)=33.019 E(NOE )=23.556 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1718.152 E(kin)=793.544 temperature=989.665 | | Etotal =924.608 grad(E)=100.260 E(BOND)=353.433 E(ANGL)=396.037 | | E(IMPR)=119.501 E(VDW )=16.935 E(CDIH)=28.122 E(NOE )=10.580 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1713.499 E(kin)=828.723 temperature=1033.538 | | Etotal =884.776 grad(E)=99.458 E(BOND)=303.891 E(ANGL)=413.375 | | E(IMPR)=100.610 E(VDW )=16.973 E(CDIH)=29.753 E(NOE )=20.173 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1730.691 E(kin)=760.405 temperature=948.335 | | Etotal =970.286 grad(E)=104.522 E(BOND)=326.783 E(ANGL)=479.761 | | E(IMPR)=94.680 E(VDW )=18.269 E(CDIH)=35.307 E(NOE )=15.486 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1730.508 E(kin)=796.669 temperature=993.562 | | Etotal =933.839 grad(E)=101.258 E(BOND)=315.932 E(ANGL)=414.248 | | E(IMPR)=130.230 E(VDW )=18.094 E(CDIH)=40.077 E(NOE )=15.256 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1741.684 E(kin)=803.577 temperature=1002.177 | | Etotal =938.107 grad(E)=101.825 E(BOND)=342.642 E(ANGL)=407.842 | | E(IMPR)=117.185 E(VDW )=18.884 E(CDIH)=37.049 E(NOE )=14.506 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1709.365 E(kin)=800.154 temperature=997.907 | | Etotal =909.212 grad(E)=100.429 E(BOND)=300.019 E(ANGL)=421.363 | | E(IMPR)=123.298 E(VDW )=17.832 E(CDIH)=33.141 E(NOE )=13.558 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1708.719 E(kin)=794.418 temperature=990.754 | | Etotal =914.301 grad(E)=97.662 E(BOND)=309.996 E(ANGL)=409.895 | | E(IMPR)=140.452 E(VDW )=16.668 E(CDIH)=26.737 E(NOE )=10.555 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1722.879 E(kin)=784.671 temperature=978.598 | | Etotal =938.208 grad(E)=99.672 E(BOND)=300.981 E(ANGL)=459.997 | | E(IMPR)=116.300 E(VDW )=16.776 E(CDIH)=31.266 E(NOE )=12.889 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1705.806 E(kin)=810.962 temperature=1011.387 | | Etotal =894.844 grad(E)=95.941 E(BOND)=317.718 E(ANGL)=394.764 | | E(IMPR)=111.636 E(VDW )=15.113 E(CDIH)=32.877 E(NOE )=22.736 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1716.109 E(kin)=805.263 temperature=1004.279 | | Etotal =910.846 grad(E)=98.271 E(BOND)=301.718 E(ANGL)=430.527 | | E(IMPR)=114.694 E(VDW )=15.144 E(CDIH)=31.537 E(NOE )=17.227 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1730.504 E(kin)=818.475 temperature=1020.757 | | Etotal =912.029 grad(E)=101.370 E(BOND)=312.222 E(ANGL)=393.750 | | E(IMPR)=144.349 E(VDW )=15.720 E(CDIH)=28.036 E(NOE )=17.951 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1711.797 E(kin)=807.314 temperature=1006.838 | | Etotal =904.483 grad(E)=100.182 E(BOND)=322.407 E(ANGL)=397.470 | | E(IMPR)=121.569 E(VDW )=14.299 E(CDIH)=25.889 E(NOE )=22.849 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1719.802 E(kin)=774.706 temperature=966.171 | | Etotal =945.095 grad(E)=98.324 E(BOND)=351.987 E(ANGL)=423.986 | | E(IMPR)=110.020 E(VDW )=14.744 E(CDIH)=24.853 E(NOE )=19.506 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1714.378 E(kin)=764.321 temperature=953.219 | | Etotal =950.057 grad(E)=99.213 E(BOND)=295.057 E(ANGL)=478.219 | | E(IMPR)=113.008 E(VDW )=15.443 E(CDIH)=31.158 E(NOE )=17.172 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1706.315 E(kin)=798.533 temperature=995.886 | | Etotal =907.782 grad(E)=97.141 E(BOND)=314.485 E(ANGL)=392.170 | | E(IMPR)=143.844 E(VDW )=14.954 E(CDIH)=28.878 E(NOE )=13.451 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1710.733 E(kin)=797.784 temperature=994.952 | | Etotal =912.949 grad(E)=99.846 E(BOND)=297.036 E(ANGL)=449.541 | | E(IMPR)=104.149 E(VDW )=14.191 E(CDIH)=31.482 E(NOE )=16.550 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2970.252 E(kin)=753.972 temperature=940.312 | | Etotal =2216.281 grad(E)=113.153 E(BOND)=332.347 E(ANGL)=435.159 | | E(IMPR)=114.199 E(VDW )=8.721 E(CDIH)=1299.081 E(NOE )=26.774 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1579.997 E(kin)=736.925 temperature=919.052 | | Etotal =843.072 grad(E)=77.352 E(BOND)=215.840 E(ANGL)=339.056 | | E(IMPR)=110.874 E(VDW )=10.860 E(CDIH)=67.103 E(NOE )=99.339 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967423 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1583.597 E(kin)=736.925 temperature=919.052 | | Etotal =846.672 grad(E)=77.353 E(BOND)=215.840 E(ANGL)=339.056 | | E(IMPR)=110.874 E(VDW )=14.460 E(CDIH)=67.103 E(NOE )=99.339 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1454.121 E(kin)=760.450 temperature=948.391 | | Etotal =693.672 grad(E)=75.298 E(BOND)=211.607 E(ANGL)=299.263 | | E(IMPR)=74.566 E(VDW )=9.248 E(CDIH)=33.389 E(NOE )=65.600 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05377 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1456.959 E(kin)=760.450 temperature=948.391 | | Etotal =696.510 grad(E)=75.301 E(BOND)=211.607 E(ANGL)=299.263 | | E(IMPR)=74.566 E(VDW )=12.086 E(CDIH)=33.389 E(NOE )=65.600 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1377.334 E(kin)=658.881 temperature=821.720 | | Etotal =718.453 grad(E)=73.875 E(BOND)=190.412 E(ANGL)=359.532 | | E(IMPR)=85.584 E(VDW )=18.237 E(CDIH)=19.013 E(NOE )=45.675 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966729 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1383.431 E(kin)=658.881 temperature=821.720 | | Etotal =724.550 grad(E)=73.877 E(BOND)=190.412 E(ANGL)=359.532 | | E(IMPR)=85.584 E(VDW )=24.334 E(CDIH)=19.013 E(NOE )=45.675 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1384.168 E(kin)=591.252 temperature=737.377 | | Etotal =792.916 grad(E)=75.668 E(BOND)=167.477 E(ANGL)=429.227 | | E(IMPR)=76.697 E(VDW )=28.395 E(CDIH)=58.551 E(NOE )=32.569 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.921721 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1394.016 E(kin)=591.252 temperature=737.377 | | Etotal =802.764 grad(E)=75.674 E(BOND)=167.477 E(ANGL)=429.227 | | E(IMPR)=76.697 E(VDW )=38.243 E(CDIH)=58.551 E(NOE )=32.569 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1269.460 E(kin)=571.357 temperature=712.565 | | Etotal =698.103 grad(E)=75.160 E(BOND)=222.220 E(ANGL)=283.980 | | E(IMPR)=84.264 E(VDW )=22.215 E(CDIH)=39.321 E(NOE )=46.103 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.950087 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1276.207 E(kin)=571.357 temperature=712.565 | | Etotal =704.850 grad(E)=75.162 E(BOND)=222.220 E(ANGL)=283.980 | | E(IMPR)=84.264 E(VDW )=28.962 E(CDIH)=39.321 E(NOE )=46.103 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1206.763 E(kin)=565.017 temperature=704.658 | | Etotal =641.747 grad(E)=74.461 E(BOND)=186.482 E(ANGL)=289.216 | | E(IMPR)=60.085 E(VDW )=17.371 E(CDIH)=21.361 E(NOE )=67.232 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00665 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1211.506 E(kin)=565.017 temperature=704.658 | | Etotal =646.489 grad(E)=74.467 E(BOND)=186.482 E(ANGL)=289.216 | | E(IMPR)=60.085 E(VDW )=22.114 E(CDIH)=21.361 E(NOE )=67.232 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1123.326 E(kin)=526.199 temperature=656.246 | | Etotal =597.127 grad(E)=71.084 E(BOND)=181.416 E(ANGL)=254.872 | | E(IMPR)=60.865 E(VDW )=21.712 E(CDIH)=22.988 E(NOE )=55.274 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00961 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1129.047 E(kin)=526.199 temperature=656.246 | | Etotal =602.848 grad(E)=71.091 E(BOND)=181.416 E(ANGL)=254.872 | | E(IMPR)=60.865 E(VDW )=27.433 E(CDIH)=22.988 E(NOE )=55.274 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1090.099 E(kin)=457.712 temperature=570.833 | | Etotal =632.387 grad(E)=76.373 E(BOND)=164.592 E(ANGL)=277.518 | | E(IMPR)=75.631 E(VDW )=39.304 E(CDIH)=27.791 E(NOE )=47.552 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.951388 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1101.588 E(kin)=457.712 temperature=570.833 | | Etotal =643.876 grad(E)=76.378 E(BOND)=164.592 E(ANGL)=277.518 | | E(IMPR)=75.631 E(VDW )=50.793 E(CDIH)=27.791 E(NOE )=47.552 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=994.022 E(kin)=430.109 temperature=536.408 | | Etotal =563.913 grad(E)=65.966 E(BOND)=146.115 E(ANGL)=251.568 | | E(IMPR)=58.574 E(VDW )=36.572 E(CDIH)=17.696 E(NOE )=53.390 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975287 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1004.301 E(kin)=430.109 temperature=536.408 | | Etotal =574.192 grad(E)=65.987 E(BOND)=146.115 E(ANGL)=251.568 | | E(IMPR)=58.574 E(VDW )=46.851 E(CDIH)=17.696 E(NOE )=53.390 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=935.825 E(kin)=412.825 temperature=514.853 | | Etotal =523.000 grad(E)=68.405 E(BOND)=133.911 E(ANGL)=226.533 | | E(IMPR)=59.138 E(VDW )=33.839 E(CDIH)=9.247 E(NOE )=60.332 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02971 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=944.429 E(kin)=412.825 temperature=514.853 | | Etotal =531.604 grad(E)=68.440 E(BOND)=133.911 E(ANGL)=226.533 | | E(IMPR)=59.138 E(VDW )=42.443 E(CDIH)=9.247 E(NOE )=60.332 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=849.946 E(kin)=349.685 temperature=436.108 | | Etotal =500.261 grad(E)=66.680 E(BOND)=146.172 E(ANGL)=179.712 | | E(IMPR)=64.063 E(VDW )=32.924 E(CDIH)=8.212 E(NOE )=69.177 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969128 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=856.512 E(kin)=349.685 temperature=436.108 | | Etotal =506.827 grad(E)=66.704 E(BOND)=146.172 E(ANGL)=179.712 | | E(IMPR)=64.063 E(VDW )=39.491 E(CDIH)=8.212 E(NOE )=69.177 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=765.905 E(kin)=336.977 temperature=420.259 | | Etotal =428.928 grad(E)=61.152 E(BOND)=102.049 E(ANGL)=168.814 | | E(IMPR)=64.619 E(VDW )=29.705 E(CDIH)=17.309 E(NOE )=46.433 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05065 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=771.288 E(kin)=336.977 temperature=420.259 | | Etotal =434.311 grad(E)=61.157 E(BOND)=102.049 E(ANGL)=168.814 | | E(IMPR)=64.619 E(VDW )=35.088 E(CDIH)=17.309 E(NOE )=46.433 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=685.957 E(kin)=278.305 temperature=347.087 | | Etotal =407.652 grad(E)=59.337 E(BOND)=99.884 E(ANGL)=166.579 | | E(IMPR)=48.511 E(VDW )=25.569 E(CDIH)=12.829 E(NOE )=54.279 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991677 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=688.936 E(kin)=278.305 temperature=347.087 | | Etotal =410.630 grad(E)=59.365 E(BOND)=99.884 E(ANGL)=166.579 | | E(IMPR)=48.511 E(VDW )=28.548 E(CDIH)=12.829 E(NOE )=54.279 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=600.399 E(kin)=230.173 temperature=287.058 | | Etotal =370.227 grad(E)=56.786 E(BOND)=102.029 E(ANGL)=144.398 | | E(IMPR)=33.531 E(VDW )=22.261 E(CDIH)=15.354 E(NOE )=52.653 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956862 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=602.670 E(kin)=230.173 temperature=287.058 | | Etotal =372.497 grad(E)=56.786 E(BOND)=102.029 E(ANGL)=144.398 | | E(IMPR)=33.531 E(VDW )=24.531 E(CDIH)=15.354 E(NOE )=52.653 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=515.097 E(kin)=196.959 temperature=245.637 | | Etotal =318.137 grad(E)=50.242 E(BOND)=71.120 E(ANGL)=126.293 | | E(IMPR)=30.703 E(VDW )=19.239 E(CDIH)=10.967 E(NOE )=59.815 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982547 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=516.259 E(kin)=196.959 temperature=245.637 | | Etotal =319.300 grad(E)=50.245 E(BOND)=71.120 E(ANGL)=126.293 | | E(IMPR)=30.703 E(VDW )=20.401 E(CDIH)=10.967 E(NOE )=59.815 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=432.640 E(kin)=165.336 temperature=206.198 | | Etotal =267.303 grad(E)=46.655 E(BOND)=64.105 E(ANGL)=85.774 | | E(IMPR)=26.190 E(VDW )=8.891 E(CDIH)=11.982 E(NOE )=70.361 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03099 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=430.703 E(kin)=165.336 temperature=206.198 | | Etotal =265.367 grad(E)=46.625 E(BOND)=64.105 E(ANGL)=85.774 | | E(IMPR)=26.190 E(VDW )=6.954 E(CDIH)=11.982 E(NOE )=70.361 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=346.884 E(kin)=117.803 temperature=146.918 | | Etotal =229.080 grad(E)=42.091 E(BOND)=43.005 E(ANGL)=84.127 | | E(IMPR)=23.280 E(VDW )=8.419 E(CDIH)=18.068 E(NOE )=52.181 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979452 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=345.471 E(kin)=117.803 temperature=146.918 | | Etotal =227.668 grad(E)=42.095 E(BOND)=43.005 E(ANGL)=84.127 | | E(IMPR)=23.280 E(VDW )=7.006 E(CDIH)=18.068 E(NOE )=52.181 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.077 E(kin)=80.490 temperature=100.383 | | Etotal =179.587 grad(E)=34.212 E(BOND)=29.187 E(ANGL)=59.971 | | E(IMPR)=15.535 E(VDW )=3.679 E(CDIH)=13.188 E(NOE )=58.026 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00383 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =134.863 grad(E)=3.131 E(BOND)=5.508 E(ANGL)=23.329 | | E(IMPR)=3.941 E(VDW )=31.224 E(CDIH)=13.553 E(NOE )=57.308 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =128.445 grad(E)=4.134 E(BOND)=4.768 E(ANGL)=22.525 | | E(IMPR)=3.592 E(VDW )=25.757 E(CDIH)=13.190 E(NOE )=58.613 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =124.874 grad(E)=1.701 E(BOND)=5.377 E(ANGL)=22.564 | | E(IMPR)=3.366 E(VDW )=23.008 E(CDIH)=12.230 E(NOE )=58.329 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =122.751 grad(E)=1.624 E(BOND)=4.855 E(ANGL)=22.430 | | E(IMPR)=3.055 E(VDW )=21.380 E(CDIH)=12.239 E(NOE )=58.792 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =121.570 grad(E)=1.166 E(BOND)=4.657 E(ANGL)=22.231 | | E(IMPR)=3.281 E(VDW )=20.597 E(CDIH)=12.593 E(NOE )=58.212 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =120.309 grad(E)=0.913 E(BOND)=4.091 E(ANGL)=21.612 | | E(IMPR)=3.220 E(VDW )=20.099 E(CDIH)=11.915 E(NOE )=59.372 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =119.155 grad(E)=0.962 E(BOND)=3.951 E(ANGL)=21.387 | | E(IMPR)=3.234 E(VDW )=19.648 E(CDIH)=10.789 E(NOE )=60.146 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =118.399 grad(E)=0.603 E(BOND)=3.799 E(ANGL)=21.245 | | E(IMPR)=3.127 E(VDW )=18.930 E(CDIH)=11.010 E(NOE )=60.288 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =117.787 grad(E)=0.866 E(BOND)=3.744 E(ANGL)=21.076 | | E(IMPR)=3.048 E(VDW )=18.695 E(CDIH)=11.009 E(NOE )=60.215 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =117.103 grad(E)=0.917 E(BOND)=3.924 E(ANGL)=20.789 | | E(IMPR)=3.069 E(VDW )=18.485 E(CDIH)=10.975 E(NOE )=59.860 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =116.409 grad(E)=0.950 E(BOND)=4.095 E(ANGL)=21.194 | | E(IMPR)=3.138 E(VDW )=17.749 E(CDIH)=10.986 E(NOE )=59.248 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =115.768 grad(E)=0.848 E(BOND)=3.908 E(ANGL)=21.248 | | E(IMPR)=3.122 E(VDW )=17.584 E(CDIH)=10.953 E(NOE )=58.952 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0001 ----------------------- | Etotal =115.294 grad(E)=0.842 E(BOND)=3.868 E(ANGL)=20.851 | | E(IMPR)=3.120 E(VDW )=17.710 E(CDIH)=10.842 E(NOE )=58.903 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =114.896 grad(E)=0.700 E(BOND)=3.745 E(ANGL)=20.184 | | E(IMPR)=3.110 E(VDW )=17.596 E(CDIH)=11.211 E(NOE )=59.050 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =114.624 grad(E)=0.575 E(BOND)=3.846 E(ANGL)=20.154 | | E(IMPR)=3.087 E(VDW )=17.402 E(CDIH)=11.617 E(NOE )=58.518 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =114.367 grad(E)=0.578 E(BOND)=3.964 E(ANGL)=20.452 | | E(IMPR)=3.025 E(VDW )=17.021 E(CDIH)=11.575 E(NOE )=58.330 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =114.093 grad(E)=0.525 E(BOND)=4.023 E(ANGL)=20.361 | | E(IMPR)=3.076 E(VDW )=17.004 E(CDIH)=11.565 E(NOE )=58.064 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =113.812 grad(E)=0.487 E(BOND)=4.032 E(ANGL)=20.296 | | E(IMPR)=3.081 E(VDW )=17.115 E(CDIH)=11.746 E(NOE )=57.543 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0001 ----------------------- | Etotal =113.513 grad(E)=0.660 E(BOND)=3.981 E(ANGL)=20.140 | | E(IMPR)=3.116 E(VDW )=17.350 E(CDIH)=11.742 E(NOE )=57.184 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =113.115 grad(E)=0.712 E(BOND)=3.911 E(ANGL)=20.051 | | E(IMPR)=3.090 E(VDW )=17.005 E(CDIH)=11.735 E(NOE )=57.324 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.816 grad(E)=0.602 E(BOND)=3.881 E(ANGL)=20.099 | | E(IMPR)=3.107 E(VDW )=16.626 E(CDIH)=12.199 E(NOE )=56.903 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =112.468 grad(E)=0.516 E(BOND)=4.021 E(ANGL)=20.028 | | E(IMPR)=3.133 E(VDW )=16.328 E(CDIH)=12.706 E(NOE )=56.253 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =112.060 grad(E)=0.710 E(BOND)=3.940 E(ANGL)=19.865 | | E(IMPR)=3.181 E(VDW )=16.103 E(CDIH)=12.645 E(NOE )=56.326 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.736 grad(E)=0.488 E(BOND)=3.787 E(ANGL)=20.002 | | E(IMPR)=3.061 E(VDW )=15.754 E(CDIH)=12.404 E(NOE )=56.728 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =111.527 grad(E)=0.544 E(BOND)=3.702 E(ANGL)=20.160 | | E(IMPR)=3.146 E(VDW )=15.698 E(CDIH)=12.075 E(NOE )=56.747 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =111.276 grad(E)=0.572 E(BOND)=3.766 E(ANGL)=20.337 | | E(IMPR)=3.110 E(VDW )=15.631 E(CDIH)=11.557 E(NOE )=56.876 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =111.057 grad(E)=0.488 E(BOND)=3.776 E(ANGL)=20.456 | | E(IMPR)=3.205 E(VDW )=15.502 E(CDIH)=11.584 E(NOE )=56.534 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.827 grad(E)=0.460 E(BOND)=3.803 E(ANGL)=20.133 | | E(IMPR)=3.147 E(VDW )=15.428 E(CDIH)=11.848 E(NOE )=56.468 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.665 grad(E)=0.439 E(BOND)=3.855 E(ANGL)=19.897 | | E(IMPR)=3.115 E(VDW )=15.523 E(CDIH)=11.690 E(NOE )=56.585 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =110.479 grad(E)=0.466 E(BOND)=3.710 E(ANGL)=19.688 | | E(IMPR)=3.072 E(VDW )=15.423 E(CDIH)=11.361 E(NOE )=57.225 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.383 grad(E)=0.248 E(BOND)=3.678 E(ANGL)=19.510 | | E(IMPR)=3.079 E(VDW )=15.519 E(CDIH)=11.311 E(NOE )=57.286 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.322 grad(E)=0.375 E(BOND)=3.660 E(ANGL)=19.545 | | E(IMPR)=3.047 E(VDW )=15.527 E(CDIH)=11.309 E(NOE )=57.233 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =110.251 grad(E)=0.333 E(BOND)=3.591 E(ANGL)=19.668 | | E(IMPR)=3.007 E(VDW )=15.535 E(CDIH)=11.119 E(NOE )=57.330 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =110.112 grad(E)=0.446 E(BOND)=3.627 E(ANGL)=19.782 | | E(IMPR)=2.965 E(VDW )=15.240 E(CDIH)=10.808 E(NOE )=57.688 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =109.955 grad(E)=0.386 E(BOND)=3.712 E(ANGL)=19.868 | | E(IMPR)=3.034 E(VDW )=15.103 E(CDIH)=10.865 E(NOE )=57.374 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.833 grad(E)=0.364 E(BOND)=3.660 E(ANGL)=19.666 | | E(IMPR)=3.081 E(VDW )=15.141 E(CDIH)=11.298 E(NOE )=56.988 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =109.734 grad(E)=0.363 E(BOND)=3.563 E(ANGL)=19.621 | | E(IMPR)=3.048 E(VDW )=15.266 E(CDIH)=11.354 E(NOE )=56.883 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.638 grad(E)=0.375 E(BOND)=3.501 E(ANGL)=19.566 | | E(IMPR)=3.013 E(VDW )=15.295 E(CDIH)=11.194 E(NOE )=57.069 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =109.564 grad(E)=0.279 E(BOND)=3.560 E(ANGL)=19.656 | | E(IMPR)=3.037 E(VDW )=15.219 E(CDIH)=11.110 E(NOE )=56.982 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.509 grad(E)=0.231 E(BOND)=3.589 E(ANGL)=19.779 | | E(IMPR)=3.037 E(VDW )=14.978 E(CDIH)=11.201 E(NOE )=56.924 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.098 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.098 E(NOE)= 42.392 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.840009E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.816 Energy= 0.012 C= 1.000 Equil= -70.065 Delta= -6.249 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.125 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.637 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.768 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.76776 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.363271E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.512 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.511683 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.373 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.373411 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_42.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_42.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 43.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.206268547E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.19212 0.00008 0.06109 ang. mom. [amu A/ps] : -17314.20156 -6847.32819 57957.83736 kin. ener. [Kcal/mol] : 1.30655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1552.527 E(kin)=772.999 temperature=964.041 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1931.452 E(kin)=811.379 temperature=1011.907 | | Etotal =1120.073 grad(E)=59.951 E(BOND)=232.800 E(ANGL)=376.897 | | E(IMPR)=80.310 E(VDW )=11.640 E(CDIH)=124.827 E(NOE )=293.599 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1827.075 E(kin)=856.732 temperature=1068.469 | | Etotal =970.343 grad(E)=55.420 E(BOND)=218.458 E(ANGL)=356.828 | | E(IMPR)=98.950 E(VDW )=15.323 E(CDIH)=91.227 E(NOE )=189.558 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1740.109 E(kin)=812.079 temperature=1012.780 | | Etotal =928.030 grad(E)=57.317 E(BOND)=223.415 E(ANGL)=364.417 | | E(IMPR)=71.236 E(VDW )=17.054 E(CDIH)=89.769 E(NOE )=162.139 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1667.543 E(kin)=809.568 temperature=1009.649 | | Etotal =857.975 grad(E)=54.509 E(BOND)=183.885 E(ANGL)=324.363 | | E(IMPR)=62.655 E(VDW )=19.021 E(CDIH)=106.794 E(NOE )=161.256 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1698.759 E(kin)=792.611 temperature=988.501 | | Etotal =906.147 grad(E)=57.363 E(BOND)=227.721 E(ANGL)=348.534 | | E(IMPR)=61.882 E(VDW )=20.528 E(CDIH)=105.053 E(NOE )=142.429 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1677.790 E(kin)=780.121 temperature=972.923 | | Etotal =897.669 grad(E)=56.433 E(BOND)=207.711 E(ANGL)=339.836 | | E(IMPR)=81.555 E(VDW )=23.328 E(CDIH)=89.336 E(NOE )=155.903 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1722.216 E(kin)=773.434 temperature=964.584 | | Etotal =948.782 grad(E)=58.791 E(BOND)=231.716 E(ANGL)=353.240 | | E(IMPR)=80.037 E(VDW )=24.210 E(CDIH)=101.903 E(NOE )=157.675 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1754.429 E(kin)=774.250 temperature=965.601 | | Etotal =980.179 grad(E)=58.808 E(BOND)=211.381 E(ANGL)=396.291 | | E(IMPR)=92.523 E(VDW )=25.569 E(CDIH)=95.946 E(NOE )=158.470 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1732.523 E(kin)=810.710 temperature=1011.072 | | Etotal =921.814 grad(E)=59.511 E(BOND)=216.242 E(ANGL)=337.996 | | E(IMPR)=95.799 E(VDW )=21.122 E(CDIH)=76.404 E(NOE )=174.251 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1669.360 E(kin)=820.483 temperature=1023.261 | | Etotal =848.877 grad(E)=56.835 E(BOND)=190.581 E(ANGL)=410.653 | | E(IMPR)=70.480 E(VDW )=19.594 E(CDIH)=90.638 E(NOE )=66.930 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1556.852 E(kin)=783.946 temperature=977.694 | | Etotal =772.906 grad(E)=55.863 E(BOND)=192.638 E(ANGL)=387.773 | | E(IMPR)=78.342 E(VDW )=18.497 E(CDIH)=50.441 E(NOE )=45.215 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1578.371 E(kin)=783.260 temperature=976.838 | | Etotal =795.111 grad(E)=55.606 E(BOND)=183.776 E(ANGL)=362.402 | | E(IMPR)=69.725 E(VDW )=23.283 E(CDIH)=83.712 E(NOE )=72.214 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1643.639 E(kin)=810.205 temperature=1010.443 | | Etotal =833.434 grad(E)=57.056 E(BOND)=216.859 E(ANGL)=358.034 | | E(IMPR)=70.562 E(VDW )=28.645 E(CDIH)=93.732 E(NOE )=65.603 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1615.316 E(kin)=848.743 temperature=1058.505 | | Etotal =766.573 grad(E)=55.759 E(BOND)=195.359 E(ANGL)=327.334 | | E(IMPR)=76.568 E(VDW )=30.581 E(CDIH)=78.975 E(NOE )=57.757 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1599.949 E(kin)=793.741 temperature=989.910 | | Etotal =806.208 grad(E)=56.972 E(BOND)=220.291 E(ANGL)=347.709 | | E(IMPR)=85.980 E(VDW )=28.917 E(CDIH)=70.539 E(NOE )=52.772 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1580.456 E(kin)=808.100 temperature=1007.818 | | Etotal =772.355 grad(E)=57.064 E(BOND)=199.422 E(ANGL)=337.386 | | E(IMPR)=82.412 E(VDW )=25.756 E(CDIH)=62.447 E(NOE )=64.932 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1549.803 E(kin)=794.417 temperature=990.753 | | Etotal =755.386 grad(E)=57.227 E(BOND)=222.028 E(ANGL)=348.042 | | E(IMPR)=70.973 E(VDW )=27.273 E(CDIH)=52.043 E(NOE )=35.027 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1570.678 E(kin)=789.066 temperature=984.079 | | Etotal =781.612 grad(E)=57.059 E(BOND)=208.858 E(ANGL)=361.878 | | E(IMPR)=92.697 E(VDW )=31.658 E(CDIH)=74.539 E(NOE )=11.982 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1536.069 E(kin)=764.112 temperature=952.958 | | Etotal =771.958 grad(E)=55.486 E(BOND)=181.406 E(ANGL)=350.752 | | E(IMPR)=114.024 E(VDW )=34.764 E(CDIH)=64.577 E(NOE )=26.434 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1609.043 E(kin)=811.055 temperature=1011.503 | | Etotal =797.988 grad(E)=57.044 E(BOND)=178.821 E(ANGL)=376.215 | | E(IMPR)=103.526 E(VDW )=37.511 E(CDIH)=62.003 E(NOE )=39.912 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1597.140 E(kin)=820.820 temperature=1023.681 | | Etotal =776.320 grad(E)=55.686 E(BOND)=207.965 E(ANGL)=361.418 | | E(IMPR)=87.523 E(VDW )=37.172 E(CDIH)=55.552 E(NOE )=26.690 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1584.897 E(kin)=845.786 temperature=1054.818 | | Etotal =739.111 grad(E)=54.158 E(BOND)=187.173 E(ANGL)=342.363 | | E(IMPR)=103.189 E(VDW )=31.926 E(CDIH)=58.835 E(NOE )=15.625 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1526.012 E(kin)=797.332 temperature=994.389 | | Etotal =728.679 grad(E)=56.564 E(BOND)=189.365 E(ANGL)=339.524 | | E(IMPR)=75.426 E(VDW )=36.147 E(CDIH)=55.348 E(NOE )=32.868 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1512.394 E(kin)=776.686 temperature=968.639 | | Etotal =735.708 grad(E)=56.912 E(BOND)=205.636 E(ANGL)=350.294 | | E(IMPR)=70.019 E(VDW )=38.683 E(CDIH)=59.035 E(NOE )=12.041 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1521.787 E(kin)=784.817 temperature=978.780 | | Etotal =736.970 grad(E)=57.216 E(BOND)=202.320 E(ANGL)=345.357 | | E(IMPR)=81.092 E(VDW )=37.640 E(CDIH)=55.607 E(NOE )=14.954 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1489.570 E(kin)=799.843 temperature=997.520 | | Etotal =689.727 grad(E)=54.887 E(BOND)=210.002 E(ANGL)=328.510 | | E(IMPR)=65.851 E(VDW )=30.407 E(CDIH)=45.036 E(NOE )=9.921 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1508.186 E(kin)=809.775 temperature=1009.907 | | Etotal =698.411 grad(E)=54.484 E(BOND)=212.752 E(ANGL)=303.753 | | E(IMPR)=79.260 E(VDW )=25.799 E(CDIH)=53.042 E(NOE )=23.805 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1567.694 E(kin)=782.276 temperature=975.611 | | Etotal =785.418 grad(E)=58.977 E(BOND)=220.744 E(ANGL)=371.306 | | E(IMPR)=91.519 E(VDW )=24.862 E(CDIH)=60.108 E(NOE )=16.879 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1600.015 E(kin)=760.735 temperature=948.747 | | Etotal =839.279 grad(E)=61.703 E(BOND)=221.121 E(ANGL)=397.098 | | E(IMPR)=91.710 E(VDW )=24.581 E(CDIH)=64.965 E(NOE )=39.805 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1546.189 E(kin)=832.945 temperature=1038.802 | | Etotal =713.244 grad(E)=52.735 E(BOND)=171.796 E(ANGL)=350.508 | | E(IMPR)=79.585 E(VDW )=29.458 E(CDIH)=54.256 E(NOE )=27.642 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1566.085 E(kin)=791.527 temperature=987.148 | | Etotal =774.559 grad(E)=57.901 E(BOND)=198.407 E(ANGL)=368.613 | | E(IMPR)=99.899 E(VDW )=31.790 E(CDIH)=54.868 E(NOE )=20.981 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1612.330 E(kin)=778.382 temperature=970.755 | | Etotal =833.948 grad(E)=58.676 E(BOND)=207.812 E(ANGL)=370.002 | | E(IMPR)=99.271 E(VDW )=29.537 E(CDIH)=57.750 E(NOE )=69.576 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1630.755 E(kin)=782.583 temperature=975.994 | | Etotal =848.172 grad(E)=58.917 E(BOND)=200.705 E(ANGL)=404.642 | | E(IMPR)=110.445 E(VDW )=25.940 E(CDIH)=57.487 E(NOE )=48.953 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1594.688 E(kin)=840.565 temperature=1048.306 | | Etotal =754.123 grad(E)=55.265 E(BOND)=205.987 E(ANGL)=325.966 | | E(IMPR)=91.975 E(VDW )=25.261 E(CDIH)=70.954 E(NOE )=33.980 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1603.414 E(kin)=796.351 temperature=993.165 | | Etotal =807.063 grad(E)=59.091 E(BOND)=202.804 E(ANGL)=373.895 | | E(IMPR)=102.427 E(VDW )=22.781 E(CDIH)=77.269 E(NOE )=27.887 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1609.178 E(kin)=814.232 temperature=1015.465 | | Etotal =794.946 grad(E)=55.769 E(BOND)=216.261 E(ANGL)=343.781 | | E(IMPR)=93.445 E(VDW )=18.559 E(CDIH)=83.062 E(NOE )=39.838 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1609.396 E(kin)=830.288 temperature=1035.489 | | Etotal =779.108 grad(E)=58.541 E(BOND)=185.629 E(ANGL)=361.098 | | E(IMPR)=89.944 E(VDW )=16.904 E(CDIH)=92.528 E(NOE )=33.005 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1643.702 E(kin)=803.569 temperature=1002.167 | | Etotal =840.133 grad(E)=57.279 E(BOND)=203.934 E(ANGL)=391.178 | | E(IMPR)=92.944 E(VDW )=18.755 E(CDIH)=88.461 E(NOE )=44.861 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1625.888 E(kin)=780.102 temperature=972.900 | | Etotal =845.786 grad(E)=59.814 E(BOND)=214.630 E(ANGL)=409.852 | | E(IMPR)=82.693 E(VDW )=21.176 E(CDIH)=72.674 E(NOE )=44.762 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1633.991 E(kin)=817.249 temperature=1019.228 | | Etotal =816.742 grad(E)=56.598 E(BOND)=214.179 E(ANGL)=383.464 | | E(IMPR)=78.859 E(VDW )=20.985 E(CDIH)=78.779 E(NOE )=40.477 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1595.419 E(kin)=833.082 temperature=1038.974 | | Etotal =762.337 grad(E)=58.826 E(BOND)=230.870 E(ANGL)=350.279 | | E(IMPR)=62.895 E(VDW )=19.089 E(CDIH)=63.390 E(NOE )=35.813 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1579.350 E(kin)=814.851 temperature=1016.237 | | Etotal =764.499 grad(E)=59.378 E(BOND)=231.993 E(ANGL)=350.326 | | E(IMPR)=76.823 E(VDW )=20.377 E(CDIH)=62.862 E(NOE )=22.117 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1577.311 E(kin)=783.017 temperature=976.535 | | Etotal =794.294 grad(E)=57.886 E(BOND)=235.474 E(ANGL)=387.581 | | E(IMPR)=76.434 E(VDW )=18.714 E(CDIH)=61.668 E(NOE )=14.424 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1529.961 E(kin)=767.455 temperature=957.127 | | Etotal =762.506 grad(E)=58.437 E(BOND)=207.172 E(ANGL)=382.431 | | E(IMPR)=74.069 E(VDW )=20.299 E(CDIH)=63.973 E(NOE )=14.562 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1554.893 E(kin)=827.976 temperature=1032.606 | | Etotal =726.917 grad(E)=58.403 E(BOND)=210.211 E(ANGL)=356.942 | | E(IMPR)=81.815 E(VDW )=21.048 E(CDIH)=48.217 E(NOE )=8.683 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1530.096 E(kin)=810.426 temperature=1010.718 | | Etotal =719.670 grad(E)=57.203 E(BOND)=200.600 E(ANGL)=360.611 | | E(IMPR)=82.327 E(VDW )=21.355 E(CDIH)=41.084 E(NOE )=13.694 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1528.406 E(kin)=806.905 temperature=1006.327 | | Etotal =721.501 grad(E)=56.658 E(BOND)=247.942 E(ANGL)=324.755 | | E(IMPR)=85.468 E(VDW )=25.667 E(CDIH)=33.693 E(NOE )=3.976 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1596.043 E(kin)=806.756 temperature=1006.141 | | Etotal =789.287 grad(E)=57.613 E(BOND)=236.254 E(ANGL)=390.576 | | E(IMPR)=82.092 E(VDW )=28.195 E(CDIH)=36.371 E(NOE )=15.800 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1567.489 E(kin)=788.977 temperature=983.968 | | Etotal =778.513 grad(E)=57.089 E(BOND)=238.811 E(ANGL)=358.465 | | E(IMPR)=88.817 E(VDW )=27.320 E(CDIH)=49.591 E(NOE )=15.508 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1518.075 E(kin)=795.317 temperature=991.875 | | Etotal =722.758 grad(E)=56.786 E(BOND)=184.250 E(ANGL)=365.607 | | E(IMPR)=77.045 E(VDW )=23.470 E(CDIH)=42.107 E(NOE )=30.277 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1548.951 E(kin)=780.072 temperature=972.863 | | Etotal =768.879 grad(E)=57.624 E(BOND)=220.160 E(ANGL)=360.114 | | E(IMPR)=89.568 E(VDW )=24.803 E(CDIH)=43.525 E(NOE )=30.709 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1565.305 E(kin)=800.367 temperature=998.173 | | Etotal =764.938 grad(E)=58.273 E(BOND)=232.680 E(ANGL)=360.966 | | E(IMPR)=75.042 E(VDW )=23.252 E(CDIH)=40.094 E(NOE )=32.905 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1505.349 E(kin)=800.592 temperature=998.454 | | Etotal =704.758 grad(E)=57.363 E(BOND)=202.891 E(ANGL)=332.954 | | E(IMPR)=87.708 E(VDW )=26.621 E(CDIH)=36.715 E(NOE )=17.869 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1521.939 E(kin)=809.473 temperature=1009.530 | | Etotal =712.466 grad(E)=54.246 E(BOND)=207.187 E(ANGL)=333.791 | | E(IMPR)=82.479 E(VDW )=31.033 E(CDIH)=41.642 E(NOE )=16.334 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1540.436 E(kin)=803.097 temperature=1001.578 | | Etotal =737.339 grad(E)=52.690 E(BOND)=182.419 E(ANGL)=383.306 | | E(IMPR)=67.235 E(VDW )=31.619 E(CDIH)=47.776 E(NOE )=24.984 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1565.152 E(kin)=774.311 temperature=965.678 | | Etotal =790.841 grad(E)=57.094 E(BOND)=237.325 E(ANGL)=350.399 | | E(IMPR)=84.409 E(VDW )=34.669 E(CDIH)=67.393 E(NOE )=16.645 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1575.114 E(kin)=795.308 temperature=991.864 | | Etotal =779.806 grad(E)=58.387 E(BOND)=221.957 E(ANGL)=362.828 | | E(IMPR)=78.558 E(VDW )=33.558 E(CDIH)=63.051 E(NOE )=19.853 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1607.687 E(kin)=801.110 temperature=999.100 | | Etotal =806.577 grad(E)=58.965 E(BOND)=222.171 E(ANGL)=386.925 | | E(IMPR)=95.343 E(VDW )=33.874 E(CDIH)=44.462 E(NOE )=23.802 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1625.518 E(kin)=787.936 temperature=982.670 | | Etotal =837.583 grad(E)=58.281 E(BOND)=230.771 E(ANGL)=381.406 | | E(IMPR)=106.965 E(VDW )=33.073 E(CDIH)=48.073 E(NOE )=37.294 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1609.768 E(kin)=847.387 temperature=1056.814 | | Etotal =762.381 grad(E)=55.884 E(BOND)=210.691 E(ANGL)=345.508 | | E(IMPR)=79.928 E(VDW )=34.545 E(CDIH)=47.038 E(NOE )=44.671 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1565.027 E(kin)=777.141 temperature=969.208 | | Etotal =787.886 grad(E)=58.930 E(BOND)=198.126 E(ANGL)=386.786 | | E(IMPR)=106.436 E(VDW )=30.710 E(CDIH)=35.751 E(NOE )=30.077 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1555.189 E(kin)=768.078 temperature=957.904 | | Etotal =787.111 grad(E)=58.167 E(BOND)=225.528 E(ANGL)=379.830 | | E(IMPR)=90.020 E(VDW )=30.660 E(CDIH)=37.567 E(NOE )=23.507 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1548.295 E(kin)=782.003 temperature=975.271 | | Etotal =766.292 grad(E)=58.930 E(BOND)=226.275 E(ANGL)=362.933 | | E(IMPR)=71.684 E(VDW )=31.154 E(CDIH)=43.352 E(NOE )=30.893 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1575.612 E(kin)=801.236 temperature=999.258 | | Etotal =774.376 grad(E)=57.530 E(BOND)=195.432 E(ANGL)=389.727 | | E(IMPR)=91.821 E(VDW )=31.323 E(CDIH)=49.093 E(NOE )=16.980 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1569.596 E(kin)=838.704 temperature=1045.985 | | Etotal =730.893 grad(E)=55.598 E(BOND)=206.574 E(ANGL)=331.494 | | E(IMPR)=96.478 E(VDW )=29.941 E(CDIH)=34.290 E(NOE )=32.116 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1553.656 E(kin)=833.222 temperature=1039.149 | | Etotal =720.434 grad(E)=57.016 E(BOND)=215.547 E(ANGL)=340.902 | | E(IMPR)=72.385 E(VDW )=27.248 E(CDIH)=32.178 E(NOE )=32.175 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1580.439 E(kin)=770.230 temperature=960.588 | | Etotal =810.209 grad(E)=62.722 E(BOND)=262.995 E(ANGL)=363.289 | | E(IMPR)=84.265 E(VDW )=27.571 E(CDIH)=34.364 E(NOE )=37.725 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1583.187 E(kin)=773.974 temperature=965.258 | | Etotal =809.212 grad(E)=62.366 E(BOND)=263.815 E(ANGL)=366.097 | | E(IMPR)=94.384 E(VDW )=26.121 E(CDIH)=41.915 E(NOE )=16.880 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1604.967 E(kin)=792.439 temperature=988.286 | | Etotal =812.529 grad(E)=63.658 E(BOND)=233.895 E(ANGL)=397.661 | | E(IMPR)=99.441 E(VDW )=26.698 E(CDIH)=35.645 E(NOE )=19.189 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1587.805 E(kin)=772.335 temperature=963.213 | | Etotal =815.470 grad(E)=59.297 E(BOND)=238.653 E(ANGL)=393.312 | | E(IMPR)=105.083 E(VDW )=24.460 E(CDIH)=33.504 E(NOE )=20.457 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1565.062 E(kin)=812.764 temperature=1013.634 | | Etotal =752.298 grad(E)=61.602 E(BOND)=236.163 E(ANGL)=322.503 | | E(IMPR)=91.868 E(VDW )=26.274 E(CDIH)=40.103 E(NOE )=35.387 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1583.042 E(kin)=784.495 temperature=978.379 | | Etotal =798.547 grad(E)=58.875 E(BOND)=201.182 E(ANGL)=412.433 | | E(IMPR)=85.087 E(VDW )=28.621 E(CDIH)=45.871 E(NOE )=25.352 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1581.052 E(kin)=786.947 temperature=981.437 | | Etotal =794.104 grad(E)=58.376 E(BOND)=233.113 E(ANGL)=391.310 | | E(IMPR)=85.393 E(VDW )=27.856 E(CDIH)=45.279 E(NOE )=11.153 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1599.274 E(kin)=776.895 temperature=968.901 | | Etotal =822.379 grad(E)=58.662 E(BOND)=211.543 E(ANGL)=405.768 | | E(IMPR)=99.409 E(VDW )=25.598 E(CDIH)=54.147 E(NOE )=25.913 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1598.530 E(kin)=800.265 temperature=998.046 | | Etotal =798.266 grad(E)=60.422 E(BOND)=231.815 E(ANGL)=340.965 | | E(IMPR)=128.205 E(VDW )=23.829 E(CDIH)=54.659 E(NOE )=18.792 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1581.128 E(kin)=822.389 temperature=1025.638 | | Etotal =758.739 grad(E)=55.502 E(BOND)=213.199 E(ANGL)=363.029 | | E(IMPR)=104.274 E(VDW )=23.276 E(CDIH)=41.373 E(NOE )=13.588 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1542.622 E(kin)=777.630 temperature=969.817 | | Etotal =764.993 grad(E)=55.922 E(BOND)=211.022 E(ANGL)=384.631 | | E(IMPR)=89.463 E(VDW )=22.356 E(CDIH)=42.197 E(NOE )=15.324 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1586.869 E(kin)=787.698 temperature=982.374 | | Etotal =799.170 grad(E)=60.917 E(BOND)=268.128 E(ANGL)=358.476 | | E(IMPR)=84.417 E(VDW )=23.302 E(CDIH)=39.716 E(NOE )=25.130 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1586.224 E(kin)=802.564 temperature=1000.914 | | Etotal =783.660 grad(E)=57.533 E(BOND)=235.001 E(ANGL)=385.239 | | E(IMPR)=85.495 E(VDW )=21.862 E(CDIH)=25.090 E(NOE )=30.972 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1625.366 E(kin)=812.466 temperature=1013.262 | | Etotal =812.900 grad(E)=59.668 E(BOND)=224.827 E(ANGL)=421.967 | | E(IMPR)=91.836 E(VDW )=19.146 E(CDIH)=33.224 E(NOE )=21.900 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1588.647 E(kin)=831.158 temperature=1036.574 | | Etotal =757.489 grad(E)=58.267 E(BOND)=246.460 E(ANGL)=351.001 | | E(IMPR)=87.136 E(VDW )=16.468 E(CDIH)=34.890 E(NOE )=21.534 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1562.167 E(kin)=801.268 temperature=999.297 | | Etotal =760.900 grad(E)=58.741 E(BOND)=262.008 E(ANGL)=357.688 | | E(IMPR)=60.081 E(VDW )=17.196 E(CDIH)=31.942 E(NOE )=31.983 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1568.914 E(kin)=802.500 temperature=1000.834 | | Etotal =766.414 grad(E)=59.376 E(BOND)=236.599 E(ANGL)=395.068 | | E(IMPR)=64.612 E(VDW )=17.269 E(CDIH)=31.509 E(NOE )=21.357 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1546.427 E(kin)=790.412 temperature=985.758 | | Etotal =756.016 grad(E)=58.436 E(BOND)=204.657 E(ANGL)=402.706 | | E(IMPR)=76.669 E(VDW )=18.273 E(CDIH)=38.231 E(NOE )=15.480 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1557.059 E(kin)=764.793 temperature=953.808 | | Etotal =792.266 grad(E)=60.706 E(BOND)=225.987 E(ANGL)=400.892 | | E(IMPR)=92.164 E(VDW )=19.492 E(CDIH)=28.700 E(NOE )=25.032 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1564.513 E(kin)=795.007 temperature=991.489 | | Etotal =769.506 grad(E)=61.161 E(BOND)=241.605 E(ANGL)=351.487 | | E(IMPR)=111.204 E(VDW )=18.995 E(CDIH)=22.735 E(NOE )=23.479 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1576.770 E(kin)=798.528 temperature=995.880 | | Etotal =778.241 grad(E)=58.396 E(BOND)=224.544 E(ANGL)=371.113 | | E(IMPR)=103.113 E(VDW )=20.048 E(CDIH)=32.379 E(NOE )=27.044 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1574.746 E(kin)=814.733 temperature=1016.089 | | Etotal =760.013 grad(E)=58.190 E(BOND)=221.240 E(ANGL)=384.529 | | E(IMPR)=83.426 E(VDW )=20.962 E(CDIH)=30.165 E(NOE )=19.692 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1584.664 E(kin)=821.074 temperature=1023.998 | | Etotal =763.590 grad(E)=59.069 E(BOND)=223.161 E(ANGL)=354.333 | | E(IMPR)=88.736 E(VDW )=23.791 E(CDIH)=34.248 E(NOE )=39.321 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1614.879 E(kin)=808.897 temperature=1008.811 | | Etotal =805.982 grad(E)=59.710 E(BOND)=225.101 E(ANGL)=399.957 | | E(IMPR)=90.809 E(VDW )=22.873 E(CDIH)=38.854 E(NOE )=28.388 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1600.000 E(kin)=791.521 temperature=987.142 | | Etotal =808.479 grad(E)=61.829 E(BOND)=266.233 E(ANGL)=371.843 | | E(IMPR)=84.927 E(VDW )=18.710 E(CDIH)=48.274 E(NOE )=18.491 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1631.146 E(kin)=786.872 temperature=981.343 | | Etotal =844.275 grad(E)=61.036 E(BOND)=241.792 E(ANGL)=425.416 | | E(IMPR)=73.592 E(VDW )=17.493 E(CDIH)=62.187 E(NOE )=23.794 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1616.059 E(kin)=850.152 temperature=1060.262 | | Etotal =765.908 grad(E)=58.288 E(BOND)=233.734 E(ANGL)=364.748 | | E(IMPR)=73.712 E(VDW )=19.857 E(CDIH)=56.266 E(NOE )=17.590 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1582.544 E(kin)=753.648 temperature=939.908 | | Etotal =828.897 grad(E)=59.368 E(BOND)=218.998 E(ANGL)=416.130 | | E(IMPR)=105.527 E(VDW )=22.031 E(CDIH)=43.758 E(NOE )=22.453 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1614.417 E(kin)=840.324 temperature=1048.006 | | Etotal =774.092 grad(E)=59.490 E(BOND)=222.410 E(ANGL)=398.554 | | E(IMPR)=72.738 E(VDW )=24.046 E(CDIH)=46.394 E(NOE )=9.950 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1597.996 E(kin)=778.537 temperature=970.949 | | Etotal =819.459 grad(E)=63.164 E(BOND)=271.804 E(ANGL)=360.935 | | E(IMPR)=96.691 E(VDW )=25.683 E(CDIH)=45.433 E(NOE )=18.912 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1632.135 E(kin)=780.159 temperature=972.971 | | Etotal =851.976 grad(E)=62.925 E(BOND)=258.547 E(ANGL)=404.879 | | E(IMPR)=88.766 E(VDW )=24.120 E(CDIH)=42.819 E(NOE )=32.846 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1613.103 E(kin)=808.179 temperature=1007.916 | | Etotal =804.925 grad(E)=61.108 E(BOND)=212.226 E(ANGL)=424.022 | | E(IMPR)=95.237 E(VDW )=22.976 E(CDIH)=38.573 E(NOE )=11.891 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1594.028 E(kin)=819.640 temperature=1022.210 | | Etotal =774.387 grad(E)=61.617 E(BOND)=232.104 E(ANGL)=382.788 | | E(IMPR)=84.803 E(VDW )=21.645 E(CDIH)=35.942 E(NOE )=17.106 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1598.185 E(kin)=761.141 temperature=949.253 | | Etotal =837.043 grad(E)=61.243 E(BOND)=280.593 E(ANGL)=382.233 | | E(IMPR)=80.431 E(VDW )=19.142 E(CDIH)=55.687 E(NOE )=18.958 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1591.629 E(kin)=846.471 temperature=1055.672 | | Etotal =745.158 grad(E)=56.890 E(BOND)=212.073 E(ANGL)=355.263 | | E(IMPR)=88.164 E(VDW )=20.606 E(CDIH)=41.308 E(NOE )=27.745 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1600.577 E(kin)=852.494 temperature=1063.184 | | Etotal =748.082 grad(E)=58.170 E(BOND)=211.229 E(ANGL)=377.288 | | E(IMPR)=84.503 E(VDW )=19.653 E(CDIH)=39.788 E(NOE )=15.622 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1599.644 E(kin)=773.982 temperature=965.268 | | Etotal =825.662 grad(E)=62.025 E(BOND)=257.735 E(ANGL)=370.856 | | E(IMPR)=103.688 E(VDW )=19.041 E(CDIH)=41.096 E(NOE )=33.246 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1600.048 E(kin)=810.808 temperature=1011.195 | | Etotal =789.240 grad(E)=62.320 E(BOND)=272.884 E(ANGL)=323.726 | | E(IMPR)=95.831 E(VDW )=18.712 E(CDIH)=57.128 E(NOE )=20.960 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1559.500 E(kin)=813.524 temperature=1014.582 | | Etotal =745.976 grad(E)=58.213 E(BOND)=229.161 E(ANGL)=359.490 | | E(IMPR)=84.518 E(VDW )=18.447 E(CDIH)=42.426 E(NOE )=11.933 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1563.540 E(kin)=788.611 temperature=983.512 | | Etotal =774.929 grad(E)=62.219 E(BOND)=245.771 E(ANGL)=374.695 | | E(IMPR)=81.780 E(VDW )=18.556 E(CDIH)=29.157 E(NOE )=24.969 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1574.253 E(kin)=783.195 temperature=976.757 | | Etotal =791.059 grad(E)=60.864 E(BOND)=232.082 E(ANGL)=391.795 | | E(IMPR)=85.056 E(VDW )=17.064 E(CDIH)=40.080 E(NOE )=24.981 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1572.861 E(kin)=817.752 temperature=1019.855 | | Etotal =755.109 grad(E)=60.392 E(BOND)=247.435 E(ANGL)=343.377 | | E(IMPR)=73.208 E(VDW )=15.846 E(CDIH)=40.577 E(NOE )=34.667 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1572.185 E(kin)=828.941 temperature=1033.809 | | Etotal =743.244 grad(E)=59.082 E(BOND)=210.743 E(ANGL)=408.880 | | E(IMPR)=53.188 E(VDW )=15.292 E(CDIH)=31.064 E(NOE )=24.077 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1592.331 E(kin)=810.766 temperature=1011.142 | | Etotal =781.565 grad(E)=60.528 E(BOND)=271.185 E(ANGL)=358.004 | | E(IMPR)=84.748 E(VDW )=15.211 E(CDIH)=23.360 E(NOE )=29.059 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1561.424 E(kin)=811.599 temperature=1012.182 | | Etotal =749.825 grad(E)=62.470 E(BOND)=253.184 E(ANGL)=353.706 | | E(IMPR)=84.843 E(VDW )=16.090 E(CDIH)=23.932 E(NOE )=18.070 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1571.472 E(kin)=784.410 temperature=978.273 | | Etotal =787.063 grad(E)=64.018 E(BOND)=238.061 E(ANGL)=396.641 | | E(IMPR)=81.960 E(VDW )=16.373 E(CDIH)=32.524 E(NOE )=21.504 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1565.571 E(kin)=825.952 temperature=1030.081 | | Etotal =739.620 grad(E)=59.236 E(BOND)=238.020 E(ANGL)=338.224 | | E(IMPR)=84.111 E(VDW )=16.067 E(CDIH)=37.170 E(NOE )=26.028 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1606.877 E(kin)=788.700 temperature=983.623 | | Etotal =818.177 grad(E)=63.403 E(BOND)=273.143 E(ANGL)=366.637 | | E(IMPR)=102.505 E(VDW )=17.902 E(CDIH)=43.292 E(NOE )=14.698 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1606.781 E(kin)=791.304 temperature=986.870 | | Etotal =815.477 grad(E)=64.391 E(BOND)=253.199 E(ANGL)=383.567 | | E(IMPR)=107.024 E(VDW )=17.683 E(CDIH)=42.790 E(NOE )=11.214 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1575.487 E(kin)=805.612 temperature=1004.714 | | Etotal =769.875 grad(E)=64.133 E(BOND)=268.143 E(ANGL)=343.271 | | E(IMPR)=77.715 E(VDW )=17.493 E(CDIH)=36.496 E(NOE )=26.757 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1582.913 E(kin)=763.285 temperature=951.926 | | Etotal =819.629 grad(E)=65.696 E(BOND)=272.507 E(ANGL)=381.844 | | E(IMPR)=97.969 E(VDW )=17.282 E(CDIH)=27.469 E(NOE )=22.559 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1586.348 E(kin)=815.899 temperature=1017.544 | | Etotal =770.449 grad(E)=62.484 E(BOND)=252.530 E(ANGL)=346.718 | | E(IMPR)=97.875 E(VDW )=18.018 E(CDIH)=29.871 E(NOE )=25.436 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1623.023 E(kin)=800.811 temperature=998.727 | | Etotal =822.212 grad(E)=64.920 E(BOND)=251.288 E(ANGL)=387.923 | | E(IMPR)=104.166 E(VDW )=18.941 E(CDIH)=31.234 E(NOE )=28.660 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1600.329 E(kin)=764.108 temperature=952.954 | | Etotal =836.221 grad(E)=65.947 E(BOND)=276.793 E(ANGL)=369.738 | | E(IMPR)=97.802 E(VDW )=19.688 E(CDIH)=26.662 E(NOE )=45.538 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1585.073 E(kin)=804.828 temperature=1003.737 | | Etotal =780.245 grad(E)=63.475 E(BOND)=257.525 E(ANGL)=362.083 | | E(IMPR)=90.722 E(VDW )=20.824 E(CDIH)=30.325 E(NOE )=18.767 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1556.338 E(kin)=844.897 temperature=1053.708 | | Etotal =711.442 grad(E)=61.158 E(BOND)=203.899 E(ANGL)=362.790 | | E(IMPR)=84.324 E(VDW )=19.693 E(CDIH)=26.558 E(NOE )=14.177 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1547.062 E(kin)=782.724 temperature=976.170 | | Etotal =764.337 grad(E)=62.673 E(BOND)=248.867 E(ANGL)=349.179 | | E(IMPR)=85.742 E(VDW )=18.423 E(CDIH)=38.959 E(NOE )=23.167 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1560.363 E(kin)=763.305 temperature=951.952 | | Etotal =797.058 grad(E)=66.674 E(BOND)=273.877 E(ANGL)=362.663 | | E(IMPR)=83.518 E(VDW )=18.368 E(CDIH)=33.158 E(NOE )=25.474 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1582.878 E(kin)=778.768 temperature=971.237 | | Etotal =804.110 grad(E)=65.103 E(BOND)=264.394 E(ANGL)=360.049 | | E(IMPR)=102.056 E(VDW )=19.101 E(CDIH)=28.994 E(NOE )=29.518 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1574.933 E(kin)=800.426 temperature=998.247 | | Etotal =774.507 grad(E)=61.761 E(BOND)=244.177 E(ANGL)=374.720 | | E(IMPR)=82.826 E(VDW )=18.809 E(CDIH)=38.403 E(NOE )=15.572 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1583.008 E(kin)=808.381 temperature=1008.168 | | Etotal =774.627 grad(E)=64.848 E(BOND)=242.527 E(ANGL)=354.135 | | E(IMPR)=89.776 E(VDW )=19.378 E(CDIH)=43.353 E(NOE )=25.458 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1555.337 E(kin)=777.997 temperature=970.274 | | Etotal =777.340 grad(E)=62.449 E(BOND)=272.202 E(ANGL)=357.201 | | E(IMPR)=74.753 E(VDW )=19.658 E(CDIH)=30.536 E(NOE )=22.989 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1583.976 E(kin)=810.679 temperature=1011.034 | | Etotal =773.297 grad(E)=64.382 E(BOND)=262.473 E(ANGL)=345.875 | | E(IMPR)=88.961 E(VDW )=22.508 E(CDIH)=32.912 E(NOE )=20.567 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1589.234 E(kin)=792.619 temperature=988.510 | | Etotal =796.615 grad(E)=66.669 E(BOND)=264.833 E(ANGL)=370.233 | | E(IMPR)=80.310 E(VDW )=22.927 E(CDIH)=39.179 E(NOE )=19.133 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1589.087 E(kin)=828.461 temperature=1033.210 | | Etotal =760.627 grad(E)=64.068 E(BOND)=247.498 E(ANGL)=353.881 | | E(IMPR)=73.555 E(VDW )=22.697 E(CDIH)=37.869 E(NOE )=25.127 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1588.576 E(kin)=815.414 temperature=1016.939 | | Etotal =773.162 grad(E)=66.273 E(BOND)=265.853 E(ANGL)=340.919 | | E(IMPR)=87.334 E(VDW )=22.957 E(CDIH)=34.765 E(NOE )=21.334 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1589.653 E(kin)=800.024 temperature=997.745 | | Etotal =789.629 grad(E)=66.300 E(BOND)=259.224 E(ANGL)=364.247 | | E(IMPR)=93.954 E(VDW )=22.633 E(CDIH)=37.307 E(NOE )=12.264 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1589.381 E(kin)=854.717 temperature=1065.955 | | Etotal =734.665 grad(E)=64.449 E(BOND)=225.161 E(ANGL)=353.212 | | E(IMPR)=80.133 E(VDW )=22.845 E(CDIH)=26.178 E(NOE )=27.135 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1609.136 E(kin)=842.945 temperature=1051.275 | | Etotal =766.190 grad(E)=64.842 E(BOND)=238.150 E(ANGL)=336.267 | | E(IMPR)=116.621 E(VDW )=22.578 E(CDIH)=31.436 E(NOE )=21.138 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1599.860 E(kin)=832.718 temperature=1038.520 | | Etotal =767.142 grad(E)=65.824 E(BOND)=232.241 E(ANGL)=364.412 | | E(IMPR)=93.977 E(VDW )=22.973 E(CDIH)=33.507 E(NOE )=20.032 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1589.511 E(kin)=804.609 temperature=1003.464 | | Etotal =784.902 grad(E)=64.299 E(BOND)=278.704 E(ANGL)=336.816 | | E(IMPR)=74.995 E(VDW )=24.491 E(CDIH)=42.933 E(NOE )=26.964 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1586.502 E(kin)=786.458 temperature=980.827 | | Etotal =800.043 grad(E)=63.480 E(BOND)=242.206 E(ANGL)=387.811 | | E(IMPR)=78.348 E(VDW )=27.244 E(CDIH)=39.076 E(NOE )=25.357 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1585.523 E(kin)=847.632 temperature=1057.120 | | Etotal =737.891 grad(E)=62.443 E(BOND)=247.854 E(ANGL)=346.625 | | E(IMPR)=63.419 E(VDW )=26.216 E(CDIH)=36.771 E(NOE )=17.004 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1593.128 E(kin)=807.186 temperature=1006.678 | | Etotal =785.942 grad(E)=63.823 E(BOND)=254.721 E(ANGL)=341.836 | | E(IMPR)=105.638 E(VDW )=25.313 E(CDIH)=39.487 E(NOE )=18.946 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1576.523 E(kin)=785.767 temperature=979.965 | | Etotal =790.756 grad(E)=64.008 E(BOND)=269.360 E(ANGL)=360.111 | | E(IMPR)=80.768 E(VDW )=24.994 E(CDIH)=38.019 E(NOE )=17.504 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1602.648 E(kin)=777.791 temperature=970.017 | | Etotal =824.857 grad(E)=65.183 E(BOND)=250.540 E(ANGL)=374.208 | | E(IMPR)=109.108 E(VDW )=26.011 E(CDIH)=46.069 E(NOE )=18.923 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1614.031 E(kin)=802.489 temperature=1000.820 | | Etotal =811.542 grad(E)=65.296 E(BOND)=251.250 E(ANGL)=370.525 | | E(IMPR)=100.363 E(VDW )=26.640 E(CDIH)=40.461 E(NOE )=22.304 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1626.399 E(kin)=812.016 temperature=1012.702 | | Etotal =814.383 grad(E)=66.522 E(BOND)=295.363 E(ANGL)=345.884 | | E(IMPR)=82.374 E(VDW )=26.499 E(CDIH)=44.575 E(NOE )=19.689 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1650.103 E(kin)=803.466 temperature=1002.038 | | Etotal =846.637 grad(E)=68.423 E(BOND)=289.561 E(ANGL)=369.166 | | E(IMPR)=102.381 E(VDW )=27.075 E(CDIH)=46.030 E(NOE )=12.425 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1605.429 E(kin)=820.463 temperature=1023.236 | | Etotal =784.967 grad(E)=63.181 E(BOND)=298.278 E(ANGL)=329.789 | | E(IMPR)=81.683 E(VDW )=25.601 E(CDIH)=33.966 E(NOE )=15.649 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1609.803 E(kin)=805.029 temperature=1003.987 | | Etotal =804.774 grad(E)=61.254 E(BOND)=273.908 E(ANGL)=358.227 | | E(IMPR)=95.591 E(VDW )=23.138 E(CDIH)=37.302 E(NOE )=16.609 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1582.379 E(kin)=812.060 temperature=1012.757 | | Etotal =770.318 grad(E)=62.072 E(BOND)=254.212 E(ANGL)=360.938 | | E(IMPR)=80.575 E(VDW )=24.085 E(CDIH)=41.241 E(NOE )=9.267 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1593.600 E(kin)=889.614 temperature=1109.478 | | Etotal =703.986 grad(E)=58.483 E(BOND)=206.833 E(ANGL)=352.064 | | E(IMPR)=74.548 E(VDW )=22.116 E(CDIH)=41.358 E(NOE )=7.066 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1546.926 E(kin)=821.114 temperature=1024.048 | | Etotal =725.812 grad(E)=62.765 E(BOND)=233.714 E(ANGL)=330.914 | | E(IMPR)=94.678 E(VDW )=22.935 E(CDIH)=26.413 E(NOE )=17.158 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1581.581 E(kin)=786.669 temperature=981.090 | | Etotal =794.912 grad(E)=65.193 E(BOND)=263.052 E(ANGL)=370.963 | | E(IMPR)=96.683 E(VDW )=24.003 E(CDIH)=20.507 E(NOE )=19.705 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1562.884 E(kin)=799.797 temperature=997.463 | | Etotal =763.087 grad(E)=64.542 E(BOND)=269.708 E(ANGL)=345.507 | | E(IMPR)=73.231 E(VDW )=24.700 E(CDIH)=25.344 E(NOE )=24.598 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1622.311 E(kin)=779.487 temperature=972.133 | | Etotal =842.825 grad(E)=66.604 E(BOND)=282.562 E(ANGL)=385.129 | | E(IMPR)=106.563 E(VDW )=26.703 E(CDIH)=25.604 E(NOE )=16.262 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1605.547 E(kin)=820.835 temperature=1023.700 | | Etotal =784.712 grad(E)=63.822 E(BOND)=248.695 E(ANGL)=365.189 | | E(IMPR)=102.244 E(VDW )=27.257 E(CDIH)=22.421 E(NOE )=18.907 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1600.177 E(kin)=870.459 temperature=1085.588 | | Etotal =729.718 grad(E)=63.529 E(BOND)=221.372 E(ANGL)=339.665 | | E(IMPR)=89.097 E(VDW )=29.369 E(CDIH)=29.808 E(NOE )=20.407 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1636.855 E(kin)=787.410 temperature=982.014 | | Etotal =849.445 grad(E)=69.149 E(BOND)=279.367 E(ANGL)=402.380 | | E(IMPR)=96.547 E(VDW )=29.140 E(CDIH)=29.068 E(NOE )=12.943 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1586.923 E(kin)=790.484 temperature=985.848 | | Etotal =796.439 grad(E)=65.852 E(BOND)=256.796 E(ANGL)=378.275 | | E(IMPR)=83.563 E(VDW )=27.300 E(CDIH)=38.836 E(NOE )=11.671 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1604.372 E(kin)=815.464 temperature=1017.002 | | Etotal =788.908 grad(E)=64.881 E(BOND)=263.988 E(ANGL)=344.285 | | E(IMPR)=99.100 E(VDW )=27.666 E(CDIH)=36.077 E(NOE )=17.792 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1584.137 E(kin)=811.340 temperature=1011.859 | | Etotal =772.797 grad(E)=64.931 E(BOND)=247.407 E(ANGL)=384.289 | | E(IMPR)=60.985 E(VDW )=26.156 E(CDIH)=39.321 E(NOE )=14.640 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1607.153 E(kin)=833.856 temperature=1039.940 | | Etotal =773.297 grad(E)=62.765 E(BOND)=255.132 E(ANGL)=362.384 | | E(IMPR)=77.468 E(VDW )=23.867 E(CDIH)=36.136 E(NOE )=18.310 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1626.652 E(kin)=785.335 temperature=979.427 | | Etotal =841.317 grad(E)=65.316 E(BOND)=274.267 E(ANGL)=390.888 | | E(IMPR)=94.658 E(VDW )=22.405 E(CDIH)=35.043 E(NOE )=24.056 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1583.034 E(kin)=797.204 temperature=994.229 | | Etotal =785.830 grad(E)=62.795 E(BOND)=221.733 E(ANGL)=393.969 | | E(IMPR)=84.713 E(VDW )=20.787 E(CDIH)=43.752 E(NOE )=20.876 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1579.118 E(kin)=819.753 temperature=1022.351 | | Etotal =759.365 grad(E)=64.038 E(BOND)=261.109 E(ANGL)=357.350 | | E(IMPR)=68.117 E(VDW )=17.831 E(CDIH)=40.312 E(NOE )=14.647 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1572.297 E(kin)=819.167 temperature=1021.619 | | Etotal =753.130 grad(E)=62.814 E(BOND)=237.203 E(ANGL)=345.872 | | E(IMPR)=88.349 E(VDW )=17.020 E(CDIH)=43.057 E(NOE )=21.630 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1587.258 E(kin)=795.567 temperature=992.187 | | Etotal =791.691 grad(E)=64.001 E(BOND)=283.046 E(ANGL)=357.812 | | E(IMPR)=68.236 E(VDW )=17.414 E(CDIH)=49.408 E(NOE )=15.776 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1597.874 E(kin)=769.815 temperature=960.071 | | Etotal =828.058 grad(E)=67.444 E(BOND)=278.825 E(ANGL)=395.072 | | E(IMPR)=83.185 E(VDW )=17.100 E(CDIH)=42.620 E(NOE )=11.255 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1599.301 E(kin)=803.293 temperature=1001.822 | | Etotal =796.009 grad(E)=67.490 E(BOND)=262.697 E(ANGL)=385.566 | | E(IMPR)=84.386 E(VDW )=18.021 E(CDIH)=36.498 E(NOE )=8.840 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1605.081 E(kin)=788.013 temperature=982.767 | | Etotal =817.068 grad(E)=64.531 E(BOND)=250.075 E(ANGL)=404.411 | | E(IMPR)=89.143 E(VDW )=18.658 E(CDIH)=41.415 E(NOE )=13.366 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1612.686 E(kin)=779.499 temperature=972.148 | | Etotal =833.187 grad(E)=67.807 E(BOND)=250.136 E(ANGL)=421.493 | | E(IMPR)=87.084 E(VDW )=19.740 E(CDIH)=42.633 E(NOE )=12.100 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1592.672 E(kin)=823.284 temperature=1026.755 | | Etotal =769.388 grad(E)=67.641 E(BOND)=268.030 E(ANGL)=358.318 | | E(IMPR)=75.194 E(VDW )=21.676 E(CDIH)=31.234 E(NOE )=14.935 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1603.083 E(kin)=802.108 temperature=1000.345 | | Etotal =800.975 grad(E)=68.187 E(BOND)=283.263 E(ANGL)=359.936 | | E(IMPR)=65.664 E(VDW )=22.136 E(CDIH)=51.673 E(NOE )=18.304 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1581.390 E(kin)=780.749 temperature=973.707 | | Etotal =800.641 grad(E)=67.136 E(BOND)=278.920 E(ANGL)=365.421 | | E(IMPR)=88.889 E(VDW )=20.156 E(CDIH)=35.928 E(NOE )=11.328 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1572.767 E(kin)=791.532 temperature=987.155 | | Etotal =781.235 grad(E)=65.983 E(BOND)=324.864 E(ANGL)=310.697 | | E(IMPR)=67.784 E(VDW )=19.241 E(CDIH)=38.230 E(NOE )=20.419 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1602.155 E(kin)=796.008 temperature=992.737 | | Etotal =806.147 grad(E)=66.960 E(BOND)=272.686 E(ANGL)=362.746 | | E(IMPR)=94.444 E(VDW )=18.179 E(CDIH)=41.442 E(NOE )=16.651 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1610.397 E(kin)=854.341 temperature=1065.487 | | Etotal =756.056 grad(E)=64.855 E(BOND)=250.663 E(ANGL)=355.190 | | E(IMPR)=68.859 E(VDW )=18.556 E(CDIH)=50.573 E(NOE )=12.217 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1617.674 E(kin)=796.497 temperature=993.346 | | Etotal =821.177 grad(E)=68.111 E(BOND)=274.155 E(ANGL)=360.339 | | E(IMPR)=91.841 E(VDW )=20.048 E(CDIH)=49.108 E(NOE )=25.686 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1592.313 E(kin)=777.754 temperature=969.971 | | Etotal =814.559 grad(E)=70.084 E(BOND)=268.207 E(ANGL)=392.907 | | E(IMPR)=77.562 E(VDW )=20.452 E(CDIH)=36.082 E(NOE )=19.349 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1584.779 E(kin)=786.057 temperature=980.327 | | Etotal =798.723 grad(E)=67.359 E(BOND)=274.392 E(ANGL)=367.539 | | E(IMPR)=76.995 E(VDW )=17.813 E(CDIH)=31.327 E(NOE )=30.658 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1603.537 E(kin)=777.088 temperature=969.142 | | Etotal =826.449 grad(E)=70.710 E(BOND)=308.164 E(ANGL)=352.464 | | E(IMPR)=84.142 E(VDW )=19.350 E(CDIH)=35.832 E(NOE )=26.496 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1630.276 E(kin)=810.469 temperature=1010.772 | | Etotal =819.807 grad(E)=66.058 E(BOND)=274.664 E(ANGL)=389.077 | | E(IMPR)=69.688 E(VDW )=20.463 E(CDIH)=40.072 E(NOE )=25.843 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1630.485 E(kin)=800.223 temperature=997.994 | | Etotal =830.262 grad(E)=69.249 E(BOND)=277.679 E(ANGL)=402.050 | | E(IMPR)=82.651 E(VDW )=19.738 E(CDIH)=25.044 E(NOE )=23.100 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1613.323 E(kin)=814.181 temperature=1015.401 | | Etotal =799.142 grad(E)=67.225 E(BOND)=271.706 E(ANGL)=365.760 | | E(IMPR)=86.031 E(VDW )=20.104 E(CDIH)=38.608 E(NOE )=16.933 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1626.109 E(kin)=796.898 temperature=993.847 | | Etotal =829.211 grad(E)=69.208 E(BOND)=272.477 E(ANGL)=382.267 | | E(IMPR)=94.685 E(VDW )=18.838 E(CDIH)=45.222 E(NOE )=15.722 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1630.369 E(kin)=798.318 temperature=995.618 | | Etotal =832.051 grad(E)=67.927 E(BOND)=298.393 E(ANGL)=366.976 | | E(IMPR)=90.466 E(VDW )=19.192 E(CDIH)=43.638 E(NOE )=13.385 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1636.902 E(kin)=807.424 temperature=1006.974 | | Etotal =829.478 grad(E)=69.115 E(BOND)=286.472 E(ANGL)=384.368 | | E(IMPR)=85.140 E(VDW )=18.628 E(CDIH)=37.186 E(NOE )=17.684 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1608.340 E(kin)=820.170 temperature=1022.871 | | Etotal =788.169 grad(E)=67.303 E(BOND)=267.306 E(ANGL)=371.985 | | E(IMPR)=79.297 E(VDW )=18.199 E(CDIH)=33.929 E(NOE )=17.453 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1607.891 E(kin)=751.109 temperature=936.742 | | Etotal =856.782 grad(E)=71.904 E(BOND)=296.328 E(ANGL)=389.996 | | E(IMPR)=85.041 E(VDW )=17.443 E(CDIH)=34.885 E(NOE )=33.090 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1643.551 E(kin)=817.147 temperature=1019.100 | | Etotal =826.404 grad(E)=70.563 E(BOND)=294.561 E(ANGL)=381.315 | | E(IMPR)=74.545 E(VDW )=18.300 E(CDIH)=33.998 E(NOE )=23.685 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1636.130 E(kin)=781.869 temperature=975.104 | | Etotal =854.261 grad(E)=70.036 E(BOND)=311.323 E(ANGL)=375.560 | | E(IMPR)=88.415 E(VDW )=18.477 E(CDIH)=38.747 E(NOE )=21.740 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1612.600 E(kin)=797.383 temperature=994.451 | | Etotal =815.218 grad(E)=67.372 E(BOND)=250.438 E(ANGL)=418.006 | | E(IMPR)=72.551 E(VDW )=17.081 E(CDIH)=37.190 E(NOE )=19.951 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1629.070 E(kin)=839.693 temperature=1047.218 | | Etotal =789.378 grad(E)=64.787 E(BOND)=242.330 E(ANGL)=386.974 | | E(IMPR)=95.088 E(VDW )=16.905 E(CDIH)=36.124 E(NOE )=11.956 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1636.138 E(kin)=787.426 temperature=982.034 | | Etotal =848.712 grad(E)=68.492 E(BOND)=292.014 E(ANGL)=394.089 | | E(IMPR)=88.335 E(VDW )=17.825 E(CDIH)=42.575 E(NOE )=13.875 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1637.933 E(kin)=813.549 temperature=1014.613 | | Etotal =824.384 grad(E)=65.458 E(BOND)=249.696 E(ANGL)=400.961 | | E(IMPR)=89.320 E(VDW )=17.213 E(CDIH)=44.712 E(NOE )=22.482 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1659.393 E(kin)=806.293 temperature=1005.564 | | Etotal =853.100 grad(E)=68.965 E(BOND)=272.175 E(ANGL)=408.461 | | E(IMPR)=80.381 E(VDW )=16.934 E(CDIH)=54.753 E(NOE )=20.397 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1660.259 E(kin)=762.937 temperature=951.493 | | Etotal =897.322 grad(E)=69.752 E(BOND)=292.289 E(ANGL)=434.065 | | E(IMPR)=81.644 E(VDW )=19.209 E(CDIH)=53.825 E(NOE )=16.291 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1673.974 E(kin)=769.387 temperature=959.537 | | Etotal =904.587 grad(E)=70.465 E(BOND)=294.166 E(ANGL)=431.391 | | E(IMPR)=81.396 E(VDW )=19.332 E(CDIH)=57.706 E(NOE )=20.597 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1636.408 E(kin)=818.163 temperature=1020.368 | | Etotal =818.245 grad(E)=66.734 E(BOND)=278.042 E(ANGL)=355.819 | | E(IMPR)=89.747 E(VDW )=20.577 E(CDIH)=51.468 E(NOE )=22.593 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1673.682 E(kin)=749.467 temperature=934.694 | | Etotal =924.215 grad(E)=69.648 E(BOND)=298.186 E(ANGL)=451.986 | | E(IMPR)=78.566 E(VDW )=20.093 E(CDIH)=53.000 E(NOE )=22.384 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1654.810 E(kin)=821.442 temperature=1024.457 | | Etotal =833.368 grad(E)=65.968 E(BOND)=264.320 E(ANGL)=401.606 | | E(IMPR)=82.912 E(VDW )=20.699 E(CDIH)=44.584 E(NOE )=19.246 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1639.701 E(kin)=841.885 temperature=1049.952 | | Etotal =797.816 grad(E)=65.458 E(BOND)=268.808 E(ANGL)=360.556 | | E(IMPR)=92.470 E(VDW )=22.183 E(CDIH)=32.564 E(NOE )=21.235 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1646.046 E(kin)=793.578 temperature=989.707 | | Etotal =852.468 grad(E)=70.950 E(BOND)=307.846 E(ANGL)=388.363 | | E(IMPR)=66.358 E(VDW )=22.139 E(CDIH)=33.484 E(NOE )=34.277 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1653.621 E(kin)=812.796 temperature=1013.674 | | Etotal =840.825 grad(E)=66.987 E(BOND)=295.631 E(ANGL)=370.231 | | E(IMPR)=84.923 E(VDW )=24.681 E(CDIH)=35.845 E(NOE )=29.514 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1639.128 E(kin)=766.024 temperature=955.342 | | Etotal =873.104 grad(E)=71.718 E(BOND)=325.617 E(ANGL)=407.672 | | E(IMPR)=64.538 E(VDW )=24.087 E(CDIH)=34.702 E(NOE )=16.488 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1621.056 E(kin)=787.039 temperature=981.551 | | Etotal =834.017 grad(E)=68.650 E(BOND)=299.065 E(ANGL)=390.451 | | E(IMPR)=69.672 E(VDW )=20.277 E(CDIH)=38.554 E(NOE )=15.997 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1626.973 E(kin)=836.523 temperature=1043.265 | | Etotal =790.451 grad(E)=64.504 E(BOND)=293.612 E(ANGL)=341.800 | | E(IMPR)=75.479 E(VDW )=18.978 E(CDIH)=37.156 E(NOE )=23.426 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1625.375 E(kin)=811.844 temperature=1012.487 | | Etotal =813.532 grad(E)=69.169 E(BOND)=296.336 E(ANGL)=375.579 | | E(IMPR)=68.301 E(VDW )=19.459 E(CDIH)=37.982 E(NOE )=15.875 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1605.121 E(kin)=787.886 temperature=982.607 | | Etotal =817.236 grad(E)=68.379 E(BOND)=317.111 E(ANGL)=367.746 | | E(IMPR)=61.687 E(VDW )=19.365 E(CDIH)=33.128 E(NOE )=18.200 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1611.933 E(kin)=794.795 temperature=991.225 | | Etotal =817.138 grad(E)=70.015 E(BOND)=295.076 E(ANGL)=394.191 | | E(IMPR)=43.723 E(VDW )=20.410 E(CDIH)=33.898 E(NOE )=29.841 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1636.984 E(kin)=823.179 temperature=1026.624 | | Etotal =813.804 grad(E)=65.742 E(BOND)=290.753 E(ANGL)=368.748 | | E(IMPR)=70.506 E(VDW )=22.301 E(CDIH)=36.974 E(NOE )=24.522 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1641.707 E(kin)=837.715 temperature=1044.751 | | Etotal =803.993 grad(E)=65.763 E(BOND)=289.325 E(ANGL)=361.664 | | E(IMPR)=72.015 E(VDW )=22.312 E(CDIH)=37.149 E(NOE )=21.527 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1657.194 E(kin)=794.698 temperature=991.103 | | Etotal =862.496 grad(E)=68.619 E(BOND)=317.934 E(ANGL)=395.648 | | E(IMPR)=71.888 E(VDW )=21.639 E(CDIH)=37.204 E(NOE )=18.183 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1642.442 E(kin)=828.126 temperature=1032.793 | | Etotal =814.316 grad(E)=68.187 E(BOND)=276.848 E(ANGL)=370.425 | | E(IMPR)=87.861 E(VDW )=21.792 E(CDIH)=31.493 E(NOE )=25.896 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1649.099 E(kin)=799.713 temperature=997.358 | | Etotal =849.386 grad(E)=68.164 E(BOND)=291.278 E(ANGL)=414.691 | | E(IMPR)=67.646 E(VDW )=21.486 E(CDIH)=31.809 E(NOE )=22.477 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1615.558 E(kin)=778.344 temperature=970.708 | | Etotal =837.214 grad(E)=68.693 E(BOND)=289.947 E(ANGL)=391.385 | | E(IMPR)=83.326 E(VDW )=21.415 E(CDIH)=27.748 E(NOE )=23.393 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1633.063 E(kin)=826.880 temperature=1031.239 | | Etotal =806.183 grad(E)=67.082 E(BOND)=299.301 E(ANGL)=367.099 | | E(IMPR)=69.654 E(VDW )=22.261 E(CDIH)=27.252 E(NOE )=20.615 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1630.568 E(kin)=828.629 temperature=1033.421 | | Etotal =801.938 grad(E)=64.860 E(BOND)=284.109 E(ANGL)=370.880 | | E(IMPR)=84.840 E(VDW )=21.646 E(CDIH)=22.879 E(NOE )=17.585 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1627.824 E(kin)=809.646 temperature=1009.745 | | Etotal =818.178 grad(E)=67.883 E(BOND)=274.814 E(ANGL)=381.497 | | E(IMPR)=97.993 E(VDW )=19.931 E(CDIH)=28.916 E(NOE )=15.029 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1660.200 E(kin)=808.380 temperature=1008.167 | | Etotal =851.820 grad(E)=68.290 E(BOND)=266.343 E(ANGL)=432.118 | | E(IMPR)=84.247 E(VDW )=19.975 E(CDIH)=31.990 E(NOE )=17.146 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1612.459 E(kin)=822.869 temperature=1026.236 | | Etotal =789.590 grad(E)=66.435 E(BOND)=269.159 E(ANGL)=363.405 | | E(IMPR)=92.806 E(VDW )=19.441 E(CDIH)=30.296 E(NOE )=14.483 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1603.496 E(kin)=795.966 temperature=992.685 | | Etotal =807.530 grad(E)=66.778 E(BOND)=282.185 E(ANGL)=372.499 | | E(IMPR)=94.186 E(VDW )=18.225 E(CDIH)=24.833 E(NOE )=15.603 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1609.720 E(kin)=804.174 temperature=1002.921 | | Etotal =805.546 grad(E)=65.908 E(BOND)=270.743 E(ANGL)=403.077 | | E(IMPR)=69.905 E(VDW )=19.028 E(CDIH)=24.710 E(NOE )=18.083 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1588.224 E(kin)=809.407 temperature=1009.448 | | Etotal =778.817 grad(E)=64.349 E(BOND)=241.470 E(ANGL)=391.134 | | E(IMPR)=78.925 E(VDW )=17.475 E(CDIH)=25.869 E(NOE )=23.944 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1609.543 E(kin)=811.146 temperature=1011.617 | | Etotal =798.397 grad(E)=67.861 E(BOND)=277.270 E(ANGL)=371.099 | | E(IMPR)=75.910 E(VDW )=16.211 E(CDIH)=27.083 E(NOE )=30.824 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1611.737 E(kin)=810.726 temperature=1011.092 | | Etotal =801.011 grad(E)=67.955 E(BOND)=296.312 E(ANGL)=347.439 | | E(IMPR)=85.144 E(VDW )=16.605 E(CDIH)=27.649 E(NOE )=27.862 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1601.306 E(kin)=774.809 temperature=966.299 | | Etotal =826.497 grad(E)=69.116 E(BOND)=312.366 E(ANGL)=379.920 | | E(IMPR)=68.805 E(VDW )=16.856 E(CDIH)=25.714 E(NOE )=22.836 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1603.268 E(kin)=806.498 temperature=1005.820 | | Etotal =796.770 grad(E)=66.611 E(BOND)=266.321 E(ANGL)=381.741 | | E(IMPR)=78.144 E(VDW )=18.698 E(CDIH)=30.341 E(NOE )=21.525 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1590.652 E(kin)=842.023 temperature=1050.124 | | Etotal =748.629 grad(E)=65.371 E(BOND)=264.727 E(ANGL)=357.033 | | E(IMPR)=60.848 E(VDW )=20.000 E(CDIH)=36.876 E(NOE )=9.145 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1622.394 E(kin)=823.065 temperature=1026.481 | | Etotal =799.329 grad(E)=68.012 E(BOND)=310.620 E(ANGL)=337.283 | | E(IMPR)=89.692 E(VDW )=18.820 E(CDIH)=27.333 E(NOE )=15.580 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1624.965 E(kin)=792.709 temperature=988.622 | | Etotal =832.257 grad(E)=70.862 E(BOND)=306.241 E(ANGL)=371.204 | | E(IMPR)=86.052 E(VDW )=19.360 E(CDIH)=24.938 E(NOE )=24.462 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1612.250 E(kin)=789.230 temperature=984.284 | | Etotal =823.020 grad(E)=70.883 E(BOND)=278.768 E(ANGL)=385.923 | | E(IMPR)=83.246 E(VDW )=19.342 E(CDIH)=32.463 E(NOE )=23.278 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1635.241 E(kin)=816.306 temperature=1018.052 | | Etotal =818.935 grad(E)=70.209 E(BOND)=306.463 E(ANGL)=365.798 | | E(IMPR)=67.093 E(VDW )=19.118 E(CDIH)=34.708 E(NOE )=25.756 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1608.903 E(kin)=840.069 temperature=1047.688 | | Etotal =768.834 grad(E)=65.497 E(BOND)=251.076 E(ANGL)=378.911 | | E(IMPR)=75.839 E(VDW )=18.864 E(CDIH)=24.756 E(NOE )=19.388 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1587.143 E(kin)=827.441 temperature=1031.939 | | Etotal =759.701 grad(E)=67.924 E(BOND)=244.695 E(ANGL)=384.193 | | E(IMPR)=77.859 E(VDW )=16.630 E(CDIH)=17.741 E(NOE )=18.584 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1595.118 E(kin)=795.759 temperature=992.426 | | Etotal =799.359 grad(E)=69.315 E(BOND)=284.055 E(ANGL)=360.826 | | E(IMPR)=92.803 E(VDW )=16.221 E(CDIH)=26.824 E(NOE )=18.631 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1597.045 E(kin)=805.958 temperature=1005.147 | | Etotal =791.087 grad(E)=65.605 E(BOND)=265.773 E(ANGL)=377.553 | | E(IMPR)=90.294 E(VDW )=15.473 E(CDIH)=24.156 E(NOE )=17.838 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1617.336 E(kin)=798.756 temperature=996.164 | | Etotal =818.580 grad(E)=68.211 E(BOND)=298.617 E(ANGL)=366.714 | | E(IMPR)=78.728 E(VDW )=16.507 E(CDIH)=41.076 E(NOE )=16.938 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1609.624 E(kin)=815.939 temperature=1017.594 | | Etotal =793.685 grad(E)=68.131 E(BOND)=288.818 E(ANGL)=365.374 | | E(IMPR)=69.237 E(VDW )=17.268 E(CDIH)=37.669 E(NOE )=15.319 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1600.231 E(kin)=845.316 temperature=1054.231 | | Etotal =754.916 grad(E)=67.179 E(BOND)=270.461 E(ANGL)=346.270 | | E(IMPR)=78.979 E(VDW )=16.846 E(CDIH)=28.962 E(NOE )=13.398 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1616.187 E(kin)=803.627 temperature=1002.239 | | Etotal =812.560 grad(E)=65.448 E(BOND)=256.473 E(ANGL)=405.345 | | E(IMPR)=81.804 E(VDW )=15.610 E(CDIH)=27.697 E(NOE )=25.631 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1637.489 E(kin)=765.317 temperature=954.461 | | Etotal =872.171 grad(E)=73.877 E(BOND)=327.526 E(ANGL)=399.743 | | E(IMPR)=95.460 E(VDW )=14.165 E(CDIH)=19.511 E(NOE )=15.767 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1610.335 E(kin)=797.876 temperature=995.067 | | Etotal =812.459 grad(E)=68.084 E(BOND)=274.981 E(ANGL)=395.648 | | E(IMPR)=82.707 E(VDW )=13.383 E(CDIH)=27.420 E(NOE )=18.320 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1617.542 E(kin)=773.880 temperature=965.140 | | Etotal =843.662 grad(E)=69.423 E(BOND)=300.429 E(ANGL)=402.968 | | E(IMPR)=70.317 E(VDW )=14.403 E(CDIH)=27.375 E(NOE )=28.169 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1603.317 E(kin)=814.673 temperature=1016.016 | | Etotal =788.643 grad(E)=67.810 E(BOND)=292.322 E(ANGL)=350.171 | | E(IMPR)=78.997 E(VDW )=15.689 E(CDIH)=26.788 E(NOE )=24.677 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1596.174 E(kin)=754.118 temperature=940.494 | | Etotal =842.056 grad(E)=71.407 E(BOND)=312.309 E(ANGL)=367.532 | | E(IMPR)=75.820 E(VDW )=18.593 E(CDIH)=34.376 E(NOE )=33.426 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1601.315 E(kin)=814.875 temperature=1016.267 | | Etotal =786.441 grad(E)=69.972 E(BOND)=307.991 E(ANGL)=328.208 | | E(IMPR)=85.555 E(VDW )=20.540 E(CDIH)=24.498 E(NOE )=19.648 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1578.242 E(kin)=803.082 temperature=1001.559 | | Etotal =775.160 grad(E)=66.852 E(BOND)=284.806 E(ANGL)=353.213 | | E(IMPR)=78.966 E(VDW )=20.569 E(CDIH)=22.342 E(NOE )=15.265 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1605.227 E(kin)=781.899 temperature=975.141 | | Etotal =823.328 grad(E)=68.936 E(BOND)=279.743 E(ANGL)=386.662 | | E(IMPR)=103.463 E(VDW )=21.505 E(CDIH)=22.233 E(NOE )=9.722 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1624.813 E(kin)=802.833 temperature=1001.250 | | Etotal =821.980 grad(E)=71.560 E(BOND)=288.898 E(ANGL)=360.344 | | E(IMPR)=102.695 E(VDW )=22.428 E(CDIH)=27.034 E(NOE )=20.580 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1615.868 E(kin)=834.705 temperature=1040.999 | | Etotal =781.163 grad(E)=67.701 E(BOND)=253.622 E(ANGL)=372.686 | | E(IMPR)=83.079 E(VDW )=21.463 E(CDIH)=24.719 E(NOE )=25.593 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1616.624 E(kin)=827.938 temperature=1032.559 | | Etotal =788.686 grad(E)=68.074 E(BOND)=289.499 E(ANGL)=361.500 | | E(IMPR)=69.123 E(VDW )=20.268 E(CDIH)=32.838 E(NOE )=15.458 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1600.524 E(kin)=835.481 temperature=1041.965 | | Etotal =765.043 grad(E)=67.226 E(BOND)=260.287 E(ANGL)=367.838 | | E(IMPR)=78.251 E(VDW )=18.658 E(CDIH)=29.183 E(NOE )=10.826 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1573.757 E(kin)=787.114 temperature=981.645 | | Etotal =786.643 grad(E)=67.688 E(BOND)=284.008 E(ANGL)=373.854 | | E(IMPR)=66.817 E(VDW )=17.698 E(CDIH)=22.297 E(NOE )=21.969 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1577.648 E(kin)=792.098 temperature=987.860 | | Etotal =785.550 grad(E)=65.094 E(BOND)=258.091 E(ANGL)=390.476 | | E(IMPR)=83.652 E(VDW )=17.822 E(CDIH)=20.112 E(NOE )=15.396 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1580.022 E(kin)=801.896 temperature=1000.080 | | Etotal =778.127 grad(E)=66.385 E(BOND)=276.189 E(ANGL)=361.891 | | E(IMPR)=78.484 E(VDW )=16.775 E(CDIH)=24.572 E(NOE )=20.216 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1592.290 E(kin)=789.198 temperature=984.245 | | Etotal =803.092 grad(E)=68.398 E(BOND)=284.309 E(ANGL)=375.515 | | E(IMPR)=71.690 E(VDW )=17.186 E(CDIH)=36.648 E(NOE )=17.744 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1606.191 E(kin)=767.174 temperature=956.777 | | Etotal =839.018 grad(E)=67.488 E(BOND)=266.012 E(ANGL)=411.678 | | E(IMPR)=72.702 E(VDW )=19.050 E(CDIH)=49.980 E(NOE )=19.596 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1654.209 E(kin)=796.964 temperature=993.929 | | Etotal =857.246 grad(E)=70.078 E(BOND)=297.029 E(ANGL)=382.286 | | E(IMPR)=92.746 E(VDW )=18.461 E(CDIH)=48.658 E(NOE )=18.065 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1646.022 E(kin)=805.886 temperature=1005.057 | | Etotal =840.136 grad(E)=68.313 E(BOND)=284.964 E(ANGL)=412.433 | | E(IMPR)=65.529 E(VDW )=17.803 E(CDIH)=30.109 E(NOE )=29.298 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1589.721 E(kin)=780.638 temperature=973.569 | | Etotal =809.083 grad(E)=67.811 E(BOND)=262.438 E(ANGL)=402.626 | | E(IMPR)=83.118 E(VDW )=16.183 E(CDIH)=21.934 E(NOE )=22.785 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1627.053 E(kin)=799.413 temperature=996.983 | | Etotal =827.640 grad(E)=66.681 E(BOND)=274.824 E(ANGL)=413.619 | | E(IMPR)=75.658 E(VDW )=15.901 E(CDIH)=21.648 E(NOE )=25.989 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1644.890 E(kin)=808.480 temperature=1008.291 | | Etotal =836.411 grad(E)=67.403 E(BOND)=286.448 E(ANGL)=406.034 | | E(IMPR)=81.814 E(VDW )=16.189 E(CDIH)=26.153 E(NOE )=19.773 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1593.554 E(kin)=812.100 temperature=1012.806 | | Etotal =781.454 grad(E)=63.957 E(BOND)=233.547 E(ANGL)=413.091 | | E(IMPR)=84.051 E(VDW )=14.644 E(CDIH)=22.883 E(NOE )=13.240 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1599.634 E(kin)=818.644 temperature=1020.968 | | Etotal =780.990 grad(E)=61.443 E(BOND)=258.214 E(ANGL)=377.205 | | E(IMPR)=75.726 E(VDW )=16.270 E(CDIH)=29.184 E(NOE )=24.389 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1597.594 E(kin)=799.211 temperature=996.732 | | Etotal =798.383 grad(E)=64.727 E(BOND)=271.552 E(ANGL)=374.269 | | E(IMPR)=84.770 E(VDW )=17.032 E(CDIH)=35.682 E(NOE )=15.079 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1616.103 E(kin)=797.513 temperature=994.614 | | Etotal =818.589 grad(E)=69.567 E(BOND)=312.807 E(ANGL)=368.603 | | E(IMPR)=65.335 E(VDW )=18.061 E(CDIH)=35.914 E(NOE )=17.869 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1639.437 E(kin)=766.584 temperature=956.041 | | Etotal =872.853 grad(E)=69.328 E(BOND)=271.157 E(ANGL)=457.167 | | E(IMPR)=70.892 E(VDW )=23.083 E(CDIH)=25.121 E(NOE )=25.433 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3075.204 E(kin)=797.084 temperature=994.080 | | Etotal =2278.120 grad(E)=167.313 E(BOND)=297.314 E(ANGL)=920.141 | | E(IMPR)=988.099 E(VDW )=25.336 E(CDIH)=29.372 E(NOE )=17.858 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1888.921 E(kin)=898.298 temperature=1120.308 | | Etotal =990.623 grad(E)=108.614 E(BOND)=296.460 E(ANGL)=428.340 | | E(IMPR)=174.830 E(VDW )=26.829 E(CDIH)=38.852 E(NOE )=25.313 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1763.476 E(kin)=841.128 temperature=1049.008 | | Etotal =922.348 grad(E)=100.883 E(BOND)=327.909 E(ANGL)=343.173 | | E(IMPR)=161.905 E(VDW )=25.575 E(CDIH)=41.349 E(NOE )=22.438 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1741.807 E(kin)=782.659 temperature=976.089 | | Etotal =959.147 grad(E)=101.718 E(BOND)=269.442 E(ANGL)=446.550 | | E(IMPR)=169.042 E(VDW )=22.472 E(CDIH)=32.392 E(NOE )=19.249 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1723.984 E(kin)=834.415 temperature=1040.636 | | Etotal =889.569 grad(E)=99.206 E(BOND)=235.287 E(ANGL)=417.700 | | E(IMPR)=166.131 E(VDW )=21.452 E(CDIH)=34.914 E(NOE )=14.085 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1722.787 E(kin)=813.215 temperature=1014.197 | | Etotal =909.572 grad(E)=96.147 E(BOND)=269.175 E(ANGL)=430.775 | | E(IMPR)=128.891 E(VDW )=20.735 E(CDIH)=36.520 E(NOE )=23.475 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1705.740 E(kin)=762.643 temperature=951.126 | | Etotal =943.098 grad(E)=100.351 E(BOND)=280.378 E(ANGL)=473.172 | | E(IMPR)=117.786 E(VDW )=19.709 E(CDIH)=34.291 E(NOE )=17.762 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1719.721 E(kin)=827.971 temperature=1032.600 | | Etotal =891.750 grad(E)=98.479 E(BOND)=303.186 E(ANGL)=380.188 | | E(IMPR)=130.022 E(VDW )=19.021 E(CDIH)=39.762 E(NOE )=19.571 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1708.867 E(kin)=845.946 temperature=1055.017 | | Etotal =862.921 grad(E)=97.308 E(BOND)=261.802 E(ANGL)=407.107 | | E(IMPR)=113.202 E(VDW )=17.669 E(CDIH)=36.987 E(NOE )=26.155 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1717.411 E(kin)=831.040 temperature=1036.427 | | Etotal =886.371 grad(E)=97.185 E(BOND)=304.392 E(ANGL)=360.823 | | E(IMPR)=146.624 E(VDW )=16.588 E(CDIH)=39.473 E(NOE )=18.471 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1699.183 E(kin)=773.531 temperature=964.705 | | Etotal =925.652 grad(E)=101.895 E(BOND)=316.131 E(ANGL)=390.729 | | E(IMPR)=150.476 E(VDW )=16.648 E(CDIH)=32.594 E(NOE )=19.075 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1726.451 E(kin)=814.042 temperature=1015.228 | | Etotal =912.409 grad(E)=96.433 E(BOND)=286.706 E(ANGL)=442.687 | | E(IMPR)=114.735 E(VDW )=17.674 E(CDIH)=31.197 E(NOE )=19.409 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1698.366 E(kin)=772.468 temperature=963.379 | | Etotal =925.899 grad(E)=98.226 E(BOND)=286.785 E(ANGL)=413.669 | | E(IMPR)=150.493 E(VDW )=17.940 E(CDIH)=31.694 E(NOE )=25.319 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1730.358 E(kin)=797.929 temperature=995.133 | | Etotal =932.429 grad(E)=97.417 E(BOND)=298.022 E(ANGL)=394.136 | | E(IMPR)=146.744 E(VDW )=16.489 E(CDIH)=44.938 E(NOE )=32.099 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1716.690 E(kin)=867.204 temperature=1081.529 | | Etotal =849.486 grad(E)=97.002 E(BOND)=283.812 E(ANGL)=382.633 | | E(IMPR)=102.505 E(VDW )=15.773 E(CDIH)=36.753 E(NOE )=28.011 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1726.583 E(kin)=796.861 temperature=993.801 | | Etotal =929.722 grad(E)=100.765 E(BOND)=306.962 E(ANGL)=410.727 | | E(IMPR)=139.169 E(VDW )=17.149 E(CDIH)=39.122 E(NOE )=16.594 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1740.382 E(kin)=801.661 temperature=999.787 | | Etotal =938.721 grad(E)=101.263 E(BOND)=309.275 E(ANGL)=423.204 | | E(IMPR)=134.379 E(VDW )=17.239 E(CDIH)=37.887 E(NOE )=16.738 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1730.321 E(kin)=784.606 temperature=978.517 | | Etotal =945.715 grad(E)=102.064 E(BOND)=286.293 E(ANGL)=446.073 | | E(IMPR)=143.967 E(VDW )=17.900 E(CDIH)=41.028 E(NOE )=10.454 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1696.588 E(kin)=791.935 temperature=987.658 | | Etotal =904.653 grad(E)=97.606 E(BOND)=285.698 E(ANGL)=414.695 | | E(IMPR)=126.911 E(VDW )=18.881 E(CDIH)=32.060 E(NOE )=26.408 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1704.525 E(kin)=757.810 temperature=945.099 | | Etotal =946.715 grad(E)=100.946 E(BOND)=312.660 E(ANGL)=430.499 | | E(IMPR)=129.562 E(VDW )=18.224 E(CDIH)=33.159 E(NOE )=22.611 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1746.154 E(kin)=832.354 temperature=1038.066 | | Etotal =913.800 grad(E)=98.807 E(BOND)=307.537 E(ANGL)=425.854 | | E(IMPR)=83.944 E(VDW )=19.593 E(CDIH)=35.371 E(NOE )=41.501 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1715.194 E(kin)=805.398 temperature=1004.448 | | Etotal =909.795 grad(E)=99.040 E(BOND)=307.041 E(ANGL)=410.460 | | E(IMPR)=119.664 E(VDW )=19.760 E(CDIH)=30.982 E(NOE )=21.888 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1717.596 E(kin)=738.286 temperature=920.750 | | Etotal =979.310 grad(E)=106.216 E(BOND)=302.602 E(ANGL)=454.185 | | E(IMPR)=154.243 E(VDW )=20.709 E(CDIH)=29.880 E(NOE )=17.690 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1711.715 E(kin)=814.013 temperature=1015.192 | | Etotal =897.702 grad(E)=100.419 E(BOND)=276.839 E(ANGL)=436.001 | | E(IMPR)=116.729 E(VDW )=20.247 E(CDIH)=31.107 E(NOE )=16.778 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1688.497 E(kin)=861.770 temperature=1074.751 | | Etotal =826.727 grad(E)=92.218 E(BOND)=292.761 E(ANGL)=368.041 | | E(IMPR)=97.320 E(VDW )=20.237 E(CDIH)=29.880 E(NOE )=18.489 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1694.593 E(kin)=809.187 temperature=1009.173 | | Etotal =885.406 grad(E)=98.866 E(BOND)=277.891 E(ANGL)=420.400 | | E(IMPR)=124.994 E(VDW )=19.162 E(CDIH)=25.719 E(NOE )=17.239 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1706.689 E(kin)=772.550 temperature=963.481 | | Etotal =934.139 grad(E)=101.575 E(BOND)=301.508 E(ANGL)=436.887 | | E(IMPR)=119.475 E(VDW )=19.584 E(CDIH)=37.808 E(NOE )=18.877 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1703.716 E(kin)=804.546 temperature=1003.385 | | Etotal =899.170 grad(E)=99.376 E(BOND)=323.941 E(ANGL)=382.881 | | E(IMPR)=127.970 E(VDW )=19.366 E(CDIH)=31.924 E(NOE )=13.089 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1708.063 E(kin)=799.783 temperature=997.445 | | Etotal =908.280 grad(E)=97.539 E(BOND)=276.343 E(ANGL)=446.404 | | E(IMPR)=105.766 E(VDW )=19.341 E(CDIH)=38.821 E(NOE )=21.605 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1715.253 E(kin)=766.379 temperature=955.786 | | Etotal =948.874 grad(E)=102.245 E(BOND)=305.743 E(ANGL)=435.857 | | E(IMPR)=135.120 E(VDW )=17.989 E(CDIH)=43.247 E(NOE )=10.917 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1716.051 E(kin)=792.213 temperature=988.004 | | Etotal =923.838 grad(E)=98.666 E(BOND)=309.135 E(ANGL)=430.215 | | E(IMPR)=113.678 E(VDW )=16.583 E(CDIH)=41.812 E(NOE )=12.415 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1730.580 E(kin)=796.358 temperature=993.174 | | Etotal =934.222 grad(E)=102.608 E(BOND)=305.706 E(ANGL)=421.509 | | E(IMPR)=136.767 E(VDW )=16.564 E(CDIH)=35.134 E(NOE )=18.542 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1710.003 E(kin)=777.359 temperature=969.479 | | Etotal =932.644 grad(E)=102.770 E(BOND)=306.772 E(ANGL)=444.878 | | E(IMPR)=117.585 E(VDW )=16.462 E(CDIH)=24.936 E(NOE )=22.012 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1705.674 E(kin)=792.576 temperature=988.457 | | Etotal =913.097 grad(E)=99.545 E(BOND)=307.062 E(ANGL)=404.879 | | E(IMPR)=120.762 E(VDW )=16.319 E(CDIH)=25.287 E(NOE )=38.788 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1725.090 E(kin)=797.032 temperature=994.015 | | Etotal =928.058 grad(E)=100.111 E(BOND)=319.102 E(ANGL)=430.385 | | E(IMPR)=102.599 E(VDW )=17.356 E(CDIH)=33.936 E(NOE )=24.680 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1742.824 E(kin)=782.360 temperature=975.717 | | Etotal =960.464 grad(E)=104.924 E(BOND)=302.990 E(ANGL)=466.054 | | E(IMPR)=115.634 E(VDW )=15.638 E(CDIH)=35.323 E(NOE )=24.825 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1744.372 E(kin)=784.677 temperature=978.606 | | Etotal =959.695 grad(E)=100.810 E(BOND)=301.444 E(ANGL)=450.982 | | E(IMPR)=119.983 E(VDW )=16.587 E(CDIH)=43.759 E(NOE )=26.940 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1714.655 E(kin)=812.138 temperature=1012.854 | | Etotal =902.516 grad(E)=95.910 E(BOND)=344.764 E(ANGL)=379.721 | | E(IMPR)=98.755 E(VDW )=17.343 E(CDIH)=36.410 E(NOE )=25.523 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1732.000 E(kin)=812.282 temperature=1013.033 | | Etotal =919.718 grad(E)=100.276 E(BOND)=286.915 E(ANGL)=412.670 | | E(IMPR)=131.246 E(VDW )=18.737 E(CDIH)=40.212 E(NOE )=29.938 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1743.866 E(kin)=823.657 temperature=1027.219 | | Etotal =920.210 grad(E)=99.099 E(BOND)=305.714 E(ANGL)=405.183 | | E(IMPR)=117.625 E(VDW )=19.787 E(CDIH)=37.171 E(NOE )=34.729 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1756.612 E(kin)=815.941 temperature=1017.597 | | Etotal =940.671 grad(E)=100.135 E(BOND)=323.282 E(ANGL)=446.012 | | E(IMPR)=92.921 E(VDW )=20.089 E(CDIH)=34.652 E(NOE )=23.715 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1733.891 E(kin)=821.780 temperature=1024.879 | | Etotal =912.111 grad(E)=102.798 E(BOND)=328.826 E(ANGL)=358.150 | | E(IMPR)=133.128 E(VDW )=20.057 E(CDIH)=36.169 E(NOE )=35.780 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1728.120 E(kin)=774.433 temperature=965.830 | | Etotal =953.687 grad(E)=99.929 E(BOND)=306.318 E(ANGL)=482.330 | | E(IMPR)=92.771 E(VDW )=19.838 E(CDIH)=29.039 E(NOE )=23.392 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1740.393 E(kin)=825.033 temperature=1028.935 | | Etotal =915.360 grad(E)=102.004 E(BOND)=281.709 E(ANGL)=429.871 | | E(IMPR)=131.730 E(VDW )=19.605 E(CDIH)=35.014 E(NOE )=17.431 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1741.727 E(kin)=770.560 temperature=960.999 | | Etotal =971.167 grad(E)=105.534 E(BOND)=301.554 E(ANGL)=461.890 | | E(IMPR)=129.275 E(VDW )=18.668 E(CDIH)=34.189 E(NOE )=25.592 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1721.961 E(kin)=784.815 temperature=978.778 | | Etotal =937.146 grad(E)=102.252 E(BOND)=276.981 E(ANGL)=477.660 | | E(IMPR)=119.913 E(VDW )=22.010 E(CDIH)=28.763 E(NOE )=11.818 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1714.480 E(kin)=809.305 temperature=1009.320 | | Etotal =905.176 grad(E)=98.078 E(BOND)=326.569 E(ANGL)=390.302 | | E(IMPR)=111.819 E(VDW )=22.147 E(CDIH)=33.471 E(NOE )=20.868 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1716.194 E(kin)=792.751 temperature=988.676 | | Etotal =923.443 grad(E)=103.123 E(BOND)=294.640 E(ANGL)=420.726 | | E(IMPR)=130.854 E(VDW )=22.411 E(CDIH)=28.602 E(NOE )=26.209 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1725.927 E(kin)=758.320 temperature=945.735 | | Etotal =967.608 grad(E)=104.472 E(BOND)=302.734 E(ANGL)=469.870 | | E(IMPR)=129.565 E(VDW )=23.180 E(CDIH)=24.363 E(NOE )=17.897 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1733.615 E(kin)=810.214 temperature=1010.455 | | Etotal =923.400 grad(E)=101.268 E(BOND)=261.620 E(ANGL)=458.882 | | E(IMPR)=123.832 E(VDW )=24.642 E(CDIH)=26.876 E(NOE )=27.548 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1743.432 E(kin)=816.025 temperature=1017.701 | | Etotal =927.407 grad(E)=101.645 E(BOND)=291.668 E(ANGL)=449.546 | | E(IMPR)=111.350 E(VDW )=24.793 E(CDIH)=34.149 E(NOE )=15.902 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1712.402 E(kin)=795.444 temperature=992.034 | | Etotal =916.958 grad(E)=102.511 E(BOND)=297.056 E(ANGL)=426.755 | | E(IMPR)=120.881 E(VDW )=22.714 E(CDIH)=25.938 E(NOE )=23.614 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1714.129 E(kin)=834.882 temperature=1041.219 | | Etotal =879.246 grad(E)=99.881 E(BOND)=270.215 E(ANGL)=438.077 | | E(IMPR)=105.688 E(VDW )=21.415 E(CDIH)=27.694 E(NOE )=16.157 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1722.229 E(kin)=789.662 temperature=984.822 | | Etotal =932.567 grad(E)=98.847 E(BOND)=315.887 E(ANGL)=427.683 | | E(IMPR)=124.069 E(VDW )=19.684 E(CDIH)=27.481 E(NOE )=17.763 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1730.735 E(kin)=776.758 temperature=968.730 | | Etotal =953.977 grad(E)=103.197 E(BOND)=319.852 E(ANGL)=466.699 | | E(IMPR)=100.490 E(VDW )=20.577 E(CDIH)=27.503 E(NOE )=18.856 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1727.143 E(kin)=798.539 temperature=995.894 | | Etotal =928.603 grad(E)=102.393 E(BOND)=303.449 E(ANGL)=431.371 | | E(IMPR)=124.355 E(VDW )=20.851 E(CDIH)=29.072 E(NOE )=19.505 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1727.967 E(kin)=817.687 temperature=1019.774 | | Etotal =910.279 grad(E)=102.293 E(BOND)=313.217 E(ANGL)=426.792 | | E(IMPR)=105.047 E(VDW )=21.560 E(CDIH)=31.652 E(NOE )=12.011 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1699.811 E(kin)=855.093 temperature=1066.424 | | Etotal =844.718 grad(E)=92.283 E(BOND)=283.991 E(ANGL)=401.430 | | E(IMPR)=81.963 E(VDW )=20.783 E(CDIH)=38.094 E(NOE )=18.458 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1723.486 E(kin)=837.018 temperature=1043.883 | | Etotal =886.467 grad(E)=94.965 E(BOND)=279.266 E(ANGL)=383.469 | | E(IMPR)=135.742 E(VDW )=21.104 E(CDIH)=43.073 E(NOE )=23.813 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1728.788 E(kin)=799.764 temperature=997.421 | | Etotal =929.024 grad(E)=102.131 E(BOND)=293.068 E(ANGL)=443.132 | | E(IMPR)=119.779 E(VDW )=20.690 E(CDIH)=42.879 E(NOE )=9.476 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1719.694 E(kin)=804.275 temperature=1003.048 | | Etotal =915.419 grad(E)=98.818 E(BOND)=268.343 E(ANGL)=438.365 | | E(IMPR)=130.699 E(VDW )=20.056 E(CDIH)=37.931 E(NOE )=20.024 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1741.560 E(kin)=798.764 temperature=996.174 | | Etotal =942.796 grad(E)=102.964 E(BOND)=311.788 E(ANGL)=444.420 | | E(IMPR)=110.715 E(VDW )=19.400 E(CDIH)=36.908 E(NOE )=19.564 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1700.458 E(kin)=794.251 temperature=990.546 | | Etotal =906.207 grad(E)=98.661 E(BOND)=274.994 E(ANGL)=438.586 | | E(IMPR)=117.058 E(VDW )=18.496 E(CDIH)=37.923 E(NOE )=19.150 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1721.366 E(kin)=811.629 temperature=1012.219 | | Etotal =909.737 grad(E)=99.049 E(BOND)=299.239 E(ANGL)=428.714 | | E(IMPR)=106.339 E(VDW )=18.698 E(CDIH)=37.327 E(NOE )=19.420 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1712.873 E(kin)=786.878 temperature=981.351 | | Etotal =925.994 grad(E)=98.536 E(BOND)=327.889 E(ANGL)=402.445 | | E(IMPR)=127.820 E(VDW )=18.716 E(CDIH)=33.312 E(NOE )=15.813 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1721.990 E(kin)=780.187 temperature=973.006 | | Etotal =941.803 grad(E)=104.122 E(BOND)=323.379 E(ANGL)=429.780 | | E(IMPR)=120.081 E(VDW )=21.688 E(CDIH)=29.758 E(NOE )=17.116 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1719.699 E(kin)=808.612 temperature=1008.457 | | Etotal =911.086 grad(E)=102.274 E(BOND)=313.774 E(ANGL)=425.971 | | E(IMPR)=95.834 E(VDW )=24.953 E(CDIH)=28.724 E(NOE )=21.832 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1737.262 E(kin)=800.647 temperature=998.522 | | Etotal =936.615 grad(E)=103.447 E(BOND)=325.223 E(ANGL)=410.090 | | E(IMPR)=127.763 E(VDW )=26.352 E(CDIH)=28.396 E(NOE )=18.791 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1722.048 E(kin)=814.869 temperature=1016.259 | | Etotal =907.180 grad(E)=101.566 E(BOND)=322.614 E(ANGL)=378.831 | | E(IMPR)=127.546 E(VDW )=25.386 E(CDIH)=29.719 E(NOE )=23.083 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1717.476 E(kin)=797.364 temperature=994.429 | | Etotal =920.111 grad(E)=100.716 E(BOND)=315.366 E(ANGL)=401.360 | | E(IMPR)=119.789 E(VDW )=24.191 E(CDIH)=26.498 E(NOE )=32.907 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1707.526 E(kin)=803.924 temperature=1002.610 | | Etotal =903.602 grad(E)=98.851 E(BOND)=279.567 E(ANGL)=439.610 | | E(IMPR)=112.471 E(VDW )=22.806 E(CDIH)=21.468 E(NOE )=27.680 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1699.941 E(kin)=795.373 temperature=991.946 | | Etotal =904.568 grad(E)=101.656 E(BOND)=317.342 E(ANGL)=381.521 | | E(IMPR)=137.790 E(VDW )=20.544 E(CDIH)=31.218 E(NOE )=16.153 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1710.842 E(kin)=765.876 temperature=955.159 | | Etotal =944.965 grad(E)=105.506 E(BOND)=289.817 E(ANGL)=432.840 | | E(IMPR)=154.998 E(VDW )=19.478 E(CDIH)=32.403 E(NOE )=15.429 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1727.915 E(kin)=793.408 temperature=989.494 | | Etotal =934.508 grad(E)=103.223 E(BOND)=315.594 E(ANGL)=421.884 | | E(IMPR)=122.209 E(VDW )=18.788 E(CDIH)=34.469 E(NOE )=21.565 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1714.616 E(kin)=788.541 temperature=983.425 | | Etotal =926.075 grad(E)=101.655 E(BOND)=301.789 E(ANGL)=436.445 | | E(IMPR)=125.422 E(VDW )=18.398 E(CDIH)=23.080 E(NOE )=20.941 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1709.079 E(kin)=814.290 temperature=1015.537 | | Etotal =894.789 grad(E)=102.466 E(BOND)=294.772 E(ANGL)=421.120 | | E(IMPR)=117.230 E(VDW )=18.971 E(CDIH)=19.850 E(NOE )=22.848 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1729.234 E(kin)=786.234 temperature=980.547 | | Etotal =943.000 grad(E)=106.389 E(BOND)=298.430 E(ANGL)=452.484 | | E(IMPR)=122.927 E(VDW )=20.993 E(CDIH)=22.606 E(NOE )=25.560 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1713.414 E(kin)=816.033 temperature=1017.711 | | Etotal =897.382 grad(E)=100.970 E(BOND)=286.999 E(ANGL)=429.494 | | E(IMPR)=110.034 E(VDW )=22.353 E(CDIH)=30.081 E(NOE )=18.421 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1713.090 E(kin)=834.757 temperature=1041.062 | | Etotal =878.333 grad(E)=97.605 E(BOND)=345.253 E(ANGL)=345.889 | | E(IMPR)=102.509 E(VDW )=25.652 E(CDIH)=39.921 E(NOE )=19.109 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1744.663 E(kin)=807.653 temperature=1007.260 | | Etotal =937.010 grad(E)=100.165 E(BOND)=300.634 E(ANGL)=402.488 | | E(IMPR)=134.997 E(VDW )=26.689 E(CDIH)=44.123 E(NOE )=28.079 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1726.482 E(kin)=824.892 temperature=1028.759 | | Etotal =901.590 grad(E)=99.851 E(BOND)=315.282 E(ANGL)=401.186 | | E(IMPR)=106.517 E(VDW )=23.386 E(CDIH)=35.848 E(NOE )=19.371 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1705.116 E(kin)=820.970 temperature=1023.868 | | Etotal =884.146 grad(E)=100.397 E(BOND)=278.865 E(ANGL)=383.106 | | E(IMPR)=154.561 E(VDW )=21.617 E(CDIH)=31.714 E(NOE )=14.283 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1699.984 E(kin)=834.345 temperature=1040.549 | | Etotal =865.639 grad(E)=95.152 E(BOND)=283.535 E(ANGL)=425.655 | | E(IMPR)=92.785 E(VDW )=20.184 E(CDIH)=27.988 E(NOE )=15.492 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1732.246 E(kin)=778.245 temperature=970.584 | | Etotal =954.001 grad(E)=104.352 E(BOND)=256.592 E(ANGL)=486.816 | | E(IMPR)=141.270 E(VDW )=19.697 E(CDIH)=30.449 E(NOE )=19.178 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1709.097 E(kin)=816.894 temperature=1018.785 | | Etotal =892.203 grad(E)=102.458 E(BOND)=279.315 E(ANGL)=435.929 | | E(IMPR)=113.187 E(VDW )=19.511 E(CDIH)=27.795 E(NOE )=16.465 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1712.290 E(kin)=830.177 temperature=1035.351 | | Etotal =882.112 grad(E)=102.520 E(BOND)=234.866 E(ANGL)=469.760 | | E(IMPR)=105.897 E(VDW )=18.231 E(CDIH)=31.963 E(NOE )=21.395 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1722.350 E(kin)=813.472 temperature=1014.518 | | Etotal =908.878 grad(E)=103.603 E(BOND)=297.402 E(ANGL)=436.993 | | E(IMPR)=97.648 E(VDW )=18.032 E(CDIH)=32.850 E(NOE )=25.952 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1718.787 E(kin)=849.204 temperature=1059.081 | | Etotal =869.583 grad(E)=100.852 E(BOND)=317.495 E(ANGL)=366.311 | | E(IMPR)=119.047 E(VDW )=16.955 E(CDIH)=27.564 E(NOE )=22.210 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1701.655 E(kin)=758.434 temperature=945.877 | | Etotal =943.221 grad(E)=105.008 E(BOND)=319.793 E(ANGL)=428.321 | | E(IMPR)=134.000 E(VDW )=16.500 E(CDIH)=24.891 E(NOE )=19.717 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1707.364 E(kin)=837.598 temperature=1044.607 | | Etotal =869.765 grad(E)=101.947 E(BOND)=277.660 E(ANGL)=394.482 | | E(IMPR)=132.094 E(VDW )=16.734 E(CDIH)=30.707 E(NOE )=18.088 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1752.124 E(kin)=762.900 temperature=951.446 | | Etotal =989.224 grad(E)=106.729 E(BOND)=340.505 E(ANGL)=434.975 | | E(IMPR)=142.760 E(VDW )=15.111 E(CDIH)=35.681 E(NOE )=20.193 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1729.149 E(kin)=775.358 temperature=966.984 | | Etotal =953.791 grad(E)=105.386 E(BOND)=322.508 E(ANGL)=414.205 | | E(IMPR)=159.619 E(VDW )=16.369 E(CDIH)=27.438 E(NOE )=13.652 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1719.609 E(kin)=788.845 temperature=983.804 | | Etotal =930.764 grad(E)=105.054 E(BOND)=302.021 E(ANGL)=426.229 | | E(IMPR)=140.756 E(VDW )=15.208 E(CDIH)=28.540 E(NOE )=18.012 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1717.255 E(kin)=810.937 temperature=1011.356 | | Etotal =906.318 grad(E)=100.143 E(BOND)=288.573 E(ANGL)=429.107 | | E(IMPR)=112.205 E(VDW )=16.564 E(CDIH)=30.155 E(NOE )=29.714 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1733.183 E(kin)=755.756 temperature=942.537 | | Etotal =977.427 grad(E)=105.070 E(BOND)=309.144 E(ANGL)=460.304 | | E(IMPR)=126.102 E(VDW )=17.110 E(CDIH)=25.174 E(NOE )=39.592 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1707.707 E(kin)=851.447 temperature=1061.877 | | Etotal =856.260 grad(E)=98.493 E(BOND)=248.875 E(ANGL)=435.205 | | E(IMPR)=104.052 E(VDW )=16.497 E(CDIH)=25.143 E(NOE )=26.488 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1740.296 E(kin)=810.641 temperature=1010.987 | | Etotal =929.654 grad(E)=106.156 E(BOND)=282.845 E(ANGL)=481.090 | | E(IMPR)=105.269 E(VDW )=15.931 E(CDIH)=31.327 E(NOE )=13.192 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1690.555 E(kin)=807.970 temperature=1007.655 | | Etotal =882.585 grad(E)=100.141 E(BOND)=321.369 E(ANGL)=385.432 | | E(IMPR)=103.494 E(VDW )=15.798 E(CDIH)=34.912 E(NOE )=21.580 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1720.897 E(kin)=759.502 temperature=947.209 | | Etotal =961.395 grad(E)=104.131 E(BOND)=321.206 E(ANGL)=465.276 | | E(IMPR)=97.136 E(VDW )=16.881 E(CDIH)=40.919 E(NOE )=19.978 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1737.242 E(kin)=807.706 temperature=1007.327 | | Etotal =929.536 grad(E)=102.291 E(BOND)=301.658 E(ANGL)=428.496 | | E(IMPR)=124.518 E(VDW )=17.881 E(CDIH)=37.466 E(NOE )=19.517 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1721.767 E(kin)=825.725 temperature=1029.798 | | Etotal =896.042 grad(E)=101.110 E(BOND)=289.541 E(ANGL)=410.742 | | E(IMPR)=124.773 E(VDW )=18.530 E(CDIH)=39.095 E(NOE )=13.360 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1716.537 E(kin)=853.071 temperature=1063.903 | | Etotal =863.466 grad(E)=103.633 E(BOND)=303.285 E(ANGL)=390.665 | | E(IMPR)=102.796 E(VDW )=18.823 E(CDIH)=33.831 E(NOE )=14.066 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1714.602 E(kin)=827.894 temperature=1032.504 | | Etotal =886.708 grad(E)=104.343 E(BOND)=303.203 E(ANGL)=391.030 | | E(IMPR)=121.082 E(VDW )=17.877 E(CDIH)=28.756 E(NOE )=24.760 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1713.298 E(kin)=804.239 temperature=1003.003 | | Etotal =909.058 grad(E)=104.514 E(BOND)=247.837 E(ANGL)=448.244 | | E(IMPR)=144.012 E(VDW )=17.907 E(CDIH)=30.856 E(NOE )=20.203 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1731.138 E(kin)=782.747 temperature=976.198 | | Etotal =948.392 grad(E)=106.441 E(BOND)=330.226 E(ANGL)=404.758 | | E(IMPR)=135.161 E(VDW )=19.784 E(CDIH)=36.510 E(NOE )=21.953 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1727.452 E(kin)=740.088 temperature=922.997 | | Etotal =987.364 grad(E)=109.652 E(BOND)=347.336 E(ANGL)=444.617 | | E(IMPR)=121.931 E(VDW )=21.059 E(CDIH)=34.284 E(NOE )=18.137 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1730.763 E(kin)=828.432 temperature=1033.175 | | Etotal =902.331 grad(E)=103.055 E(BOND)=295.285 E(ANGL)=416.837 | | E(IMPR)=114.376 E(VDW )=18.962 E(CDIH)=26.623 E(NOE )=30.249 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1725.887 E(kin)=793.034 temperature=989.029 | | Etotal =932.852 grad(E)=105.427 E(BOND)=318.074 E(ANGL)=430.934 | | E(IMPR)=117.440 E(VDW )=18.535 E(CDIH)=30.812 E(NOE )=17.057 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1733.803 E(kin)=793.664 temperature=989.814 | | Etotal =940.138 grad(E)=103.734 E(BOND)=320.967 E(ANGL)=444.741 | | E(IMPR)=106.226 E(VDW )=18.996 E(CDIH)=31.089 E(NOE )=18.119 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1709.858 E(kin)=830.251 temperature=1035.443 | | Etotal =879.607 grad(E)=97.989 E(BOND)=299.056 E(ANGL)=414.847 | | E(IMPR)=99.596 E(VDW )=19.784 E(CDIH)=28.588 E(NOE )=17.736 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1718.303 E(kin)=818.759 temperature=1021.111 | | Etotal =899.544 grad(E)=103.588 E(BOND)=291.336 E(ANGL)=422.647 | | E(IMPR)=106.070 E(VDW )=19.896 E(CDIH)=35.725 E(NOE )=23.870 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1701.865 E(kin)=833.923 temperature=1040.023 | | Etotal =867.941 grad(E)=99.835 E(BOND)=296.476 E(ANGL)=373.238 | | E(IMPR)=134.087 E(VDW )=20.798 E(CDIH)=29.636 E(NOE )=13.706 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1676.244 E(kin)=791.150 temperature=986.678 | | Etotal =885.094 grad(E)=95.211 E(BOND)=306.236 E(ANGL)=410.111 | | E(IMPR)=103.016 E(VDW )=21.102 E(CDIH)=30.621 E(NOE )=14.008 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1721.872 E(kin)=789.980 temperature=985.219 | | Etotal =931.892 grad(E)=104.647 E(BOND)=296.025 E(ANGL)=455.935 | | E(IMPR)=112.406 E(VDW )=21.497 E(CDIH)=32.751 E(NOE )=13.278 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1700.110 E(kin)=794.309 temperature=990.618 | | Etotal =905.802 grad(E)=98.994 E(BOND)=316.296 E(ANGL)=421.119 | | E(IMPR)=98.015 E(VDW )=20.335 E(CDIH)=28.895 E(NOE )=21.142 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1738.032 E(kin)=754.830 temperature=941.383 | | Etotal =983.201 grad(E)=106.484 E(BOND)=339.603 E(ANGL)=479.350 | | E(IMPR)=82.619 E(VDW )=21.269 E(CDIH)=37.398 E(NOE )=22.962 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1749.452 E(kin)=798.268 temperature=995.555 | | Etotal =951.184 grad(E)=103.062 E(BOND)=316.254 E(ANGL)=450.226 | | E(IMPR)=106.997 E(VDW )=20.564 E(CDIH)=38.034 E(NOE )=19.108 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1728.193 E(kin)=844.607 temperature=1053.347 | | Etotal =883.586 grad(E)=98.815 E(BOND)=284.936 E(ANGL)=424.324 | | E(IMPR)=91.767 E(VDW )=20.204 E(CDIH)=37.787 E(NOE )=24.568 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1727.985 E(kin)=799.336 temperature=996.888 | | Etotal =928.649 grad(E)=105.905 E(BOND)=331.320 E(ANGL)=415.445 | | E(IMPR)=118.717 E(VDW )=20.571 E(CDIH)=31.487 E(NOE )=11.109 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1708.040 E(kin)=795.013 temperature=991.497 | | Etotal =913.026 grad(E)=103.615 E(BOND)=291.663 E(ANGL)=410.582 | | E(IMPR)=140.178 E(VDW )=21.578 E(CDIH)=31.292 E(NOE )=17.733 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1708.303 E(kin)=810.141 temperature=1010.363 | | Etotal =898.162 grad(E)=102.476 E(BOND)=312.220 E(ANGL)=412.323 | | E(IMPR)=99.733 E(VDW )=21.887 E(CDIH)=32.281 E(NOE )=19.717 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1715.898 E(kin)=787.489 temperature=982.113 | | Etotal =928.409 grad(E)=102.029 E(BOND)=332.511 E(ANGL)=444.647 | | E(IMPR)=84.925 E(VDW )=21.660 E(CDIH)=29.972 E(NOE )=14.694 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1688.197 E(kin)=792.892 temperature=988.851 | | Etotal =895.305 grad(E)=98.271 E(BOND)=324.098 E(ANGL)=412.763 | | E(IMPR)=90.202 E(VDW )=18.969 E(CDIH)=28.413 E(NOE )=20.860 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1703.757 E(kin)=816.503 temperature=1018.297 | | Etotal =887.254 grad(E)=97.818 E(BOND)=319.547 E(ANGL)=399.365 | | E(IMPR)=96.097 E(VDW )=18.465 E(CDIH)=33.616 E(NOE )=20.164 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1713.699 E(kin)=796.703 temperature=993.603 | | Etotal =916.996 grad(E)=104.831 E(BOND)=311.806 E(ANGL)=446.427 | | E(IMPR)=97.046 E(VDW )=18.375 E(CDIH)=29.628 E(NOE )=13.714 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1717.900 E(kin)=791.514 temperature=987.133 | | Etotal =926.386 grad(E)=101.253 E(BOND)=332.718 E(ANGL)=443.536 | | E(IMPR)=76.622 E(VDW )=20.088 E(CDIH)=30.080 E(NOE )=23.342 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1712.649 E(kin)=808.929 temperature=1008.851 | | Etotal =903.720 grad(E)=102.463 E(BOND)=281.493 E(ANGL)=430.837 | | E(IMPR)=125.545 E(VDW )=19.244 E(CDIH)=31.337 E(NOE )=15.265 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1728.325 E(kin)=803.049 temperature=1001.519 | | Etotal =925.276 grad(E)=105.741 E(BOND)=303.513 E(ANGL)=447.474 | | E(IMPR)=105.635 E(VDW )=19.692 E(CDIH)=32.776 E(NOE )=16.186 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1716.440 E(kin)=740.723 temperature=923.788 | | Etotal =975.718 grad(E)=108.716 E(BOND)=369.564 E(ANGL)=408.161 | | E(IMPR)=128.540 E(VDW )=20.123 E(CDIH)=25.448 E(NOE )=23.882 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1705.594 E(kin)=779.002 temperature=971.529 | | Etotal =926.591 grad(E)=101.936 E(BOND)=345.438 E(ANGL)=434.542 | | E(IMPR)=77.159 E(VDW )=20.938 E(CDIH)=27.381 E(NOE )=21.134 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1718.179 E(kin)=835.229 temperature=1041.651 | | Etotal =882.950 grad(E)=101.714 E(BOND)=310.568 E(ANGL)=389.736 | | E(IMPR)=112.922 E(VDW )=20.892 E(CDIH)=26.476 E(NOE )=22.356 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1725.170 E(kin)=859.758 temperature=1072.242 | | Etotal =865.412 grad(E)=99.487 E(BOND)=265.363 E(ANGL)=425.647 | | E(IMPR)=100.601 E(VDW )=19.044 E(CDIH)=24.624 E(NOE )=30.134 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1739.355 E(kin)=778.484 temperature=970.882 | | Etotal =960.871 grad(E)=105.325 E(BOND)=354.479 E(ANGL)=442.260 | | E(IMPR)=98.449 E(VDW )=18.346 E(CDIH)=27.963 E(NOE )=19.374 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1721.449 E(kin)=814.512 temperature=1015.815 | | Etotal =906.936 grad(E)=103.730 E(BOND)=300.772 E(ANGL)=407.855 | | E(IMPR)=128.021 E(VDW )=17.677 E(CDIH)=29.821 E(NOE )=22.790 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2800.608 E(kin)=774.942 temperature=966.465 | | Etotal =2025.666 grad(E)=110.251 E(BOND)=312.396 E(ANGL)=418.543 | | E(IMPR)=123.114 E(VDW )=12.185 E(CDIH)=1138.607 E(NOE )=20.820 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1560.025 E(kin)=771.009 temperature=961.559 | | Etotal =789.016 grad(E)=77.280 E(BOND)=188.786 E(ANGL)=373.078 | | E(IMPR)=66.894 E(VDW )=16.260 E(CDIH)=30.971 E(NOE )=113.028 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01217 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1565.784 E(kin)=771.009 temperature=961.559 | | Etotal =794.775 grad(E)=77.281 E(BOND)=188.786 E(ANGL)=373.078 | | E(IMPR)=66.894 E(VDW )=22.018 E(CDIH)=30.971 E(NOE )=113.028 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1496.880 E(kin)=725.945 temperature=905.359 | | Etotal =770.935 grad(E)=80.358 E(BOND)=204.693 E(ANGL)=336.364 | | E(IMPR)=85.752 E(VDW )=20.421 E(CDIH)=46.626 E(NOE )=77.080 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00595 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1504.060 E(kin)=725.945 temperature=905.359 | | Etotal =778.114 grad(E)=80.358 E(BOND)=204.693 E(ANGL)=336.364 | | E(IMPR)=85.752 E(VDW )=27.600 E(CDIH)=46.626 E(NOE )=77.080 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1357.884 E(kin)=688.399 temperature=858.534 | | Etotal =669.484 grad(E)=71.634 E(BOND)=217.308 E(ANGL)=277.320 | | E(IMPR)=72.163 E(VDW )=18.360 E(CDIH)=24.783 E(NOE )=59.551 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01004 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1363.920 E(kin)=688.399 temperature=858.534 | | Etotal =675.521 grad(E)=71.636 E(BOND)=217.308 E(ANGL)=277.320 | | E(IMPR)=72.163 E(VDW )=24.397 E(CDIH)=24.783 E(NOE )=59.551 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1359.638 E(kin)=637.308 temperature=794.816 | | Etotal =722.329 grad(E)=75.422 E(BOND)=201.877 E(ANGL)=310.435 | | E(IMPR)=101.096 E(VDW )=20.699 E(CDIH)=34.142 E(NOE )=54.079 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993520 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1366.286 E(kin)=637.308 temperature=794.816 | | Etotal =728.978 grad(E)=75.426 E(BOND)=201.877 E(ANGL)=310.435 | | E(IMPR)=101.096 E(VDW )=27.348 E(CDIH)=34.142 E(NOE )=54.079 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1335.178 E(kin)=600.556 temperature=748.980 | | Etotal =734.622 grad(E)=78.901 E(BOND)=207.359 E(ANGL)=323.591 | | E(IMPR)=71.175 E(VDW )=33.805 E(CDIH)=16.953 E(NOE )=81.739 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998641 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1346.866 E(kin)=600.556 temperature=748.980 | | Etotal =746.310 grad(E)=78.905 E(BOND)=207.359 E(ANGL)=323.591 | | E(IMPR)=71.175 E(VDW )=45.493 E(CDIH)=16.953 E(NOE )=81.739 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1236.222 E(kin)=537.457 temperature=670.287 | | Etotal =698.765 grad(E)=78.708 E(BOND)=174.563 E(ANGL)=311.900 | | E(IMPR)=82.153 E(VDW )=23.001 E(CDIH)=17.757 E(NOE )=89.391 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.957553 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1243.013 E(kin)=537.457 temperature=670.287 | | Etotal =705.556 grad(E)=78.711 E(BOND)=174.563 E(ANGL)=311.900 | | E(IMPR)=82.153 E(VDW )=29.792 E(CDIH)=17.757 E(NOE )=89.391 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1142.308 E(kin)=519.846 temperature=648.323 | | Etotal =622.462 grad(E)=70.917 E(BOND)=193.058 E(ANGL)=232.359 | | E(IMPR)=69.295 E(VDW )=27.683 E(CDIH)=19.425 E(NOE )=80.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997420 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1150.336 E(kin)=519.846 temperature=648.323 | | Etotal =630.491 grad(E)=70.928 E(BOND)=193.058 E(ANGL)=232.359 | | E(IMPR)=69.295 E(VDW )=35.711 E(CDIH)=19.425 E(NOE )=80.643 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1074.310 E(kin)=487.892 temperature=608.471 | | Etotal =586.419 grad(E)=72.536 E(BOND)=152.357 E(ANGL)=285.003 | | E(IMPR)=57.869 E(VDW )=29.887 E(CDIH)=24.001 E(NOE )=37.302 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01412 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1082.817 E(kin)=487.892 temperature=608.471 | | Etotal =594.926 grad(E)=72.544 E(BOND)=152.357 E(ANGL)=285.003 | | E(IMPR)=57.869 E(VDW )=38.394 E(CDIH)=24.001 E(NOE )=37.302 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1007.939 E(kin)=439.851 temperature=548.558 | | Etotal =568.088 grad(E)=71.385 E(BOND)=141.901 E(ANGL)=234.369 | | E(IMPR)=63.491 E(VDW )=34.768 E(CDIH)=20.223 E(NOE )=73.335 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997378 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1017.393 E(kin)=439.851 temperature=548.558 | | Etotal =577.542 grad(E)=71.407 E(BOND)=141.901 E(ANGL)=234.369 | | E(IMPR)=63.491 E(VDW )=44.222 E(CDIH)=20.223 E(NOE )=73.335 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=915.780 E(kin)=405.660 temperature=505.916 | | Etotal =510.120 grad(E)=65.308 E(BOND)=141.823 E(ANGL)=194.475 | | E(IMPR)=57.231 E(VDW )=45.296 E(CDIH)=36.166 E(NOE )=35.128 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01183 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=927.614 E(kin)=405.660 temperature=505.916 | | Etotal =521.955 grad(E)=65.328 E(BOND)=141.823 E(ANGL)=194.475 | | E(IMPR)=57.231 E(VDW )=57.131 E(CDIH)=36.166 E(NOE )=35.128 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=840.247 E(kin)=381.049 temperature=475.224 | | Etotal =459.198 grad(E)=59.112 E(BOND)=126.140 E(ANGL)=179.996 | | E(IMPR)=44.185 E(VDW )=36.934 E(CDIH)=25.922 E(NOE )=46.020 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05605 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=848.989 E(kin)=381.049 temperature=475.224 | | Etotal =467.940 grad(E)=59.135 E(BOND)=126.140 E(ANGL)=179.996 | | E(IMPR)=44.185 E(VDW )=45.676 E(CDIH)=25.922 E(NOE )=46.020 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=750.247 E(kin)=318.197 temperature=396.838 | | Etotal =432.050 grad(E)=53.935 E(BOND)=109.653 E(ANGL)=186.595 | | E(IMPR)=39.502 E(VDW )=19.996 E(CDIH)=31.661 E(NOE )=44.642 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992095 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=752.903 E(kin)=318.197 temperature=396.838 | | Etotal =434.705 grad(E)=53.957 E(BOND)=109.653 E(ANGL)=186.595 | | E(IMPR)=39.502 E(VDW )=22.652 E(CDIH)=31.661 E(NOE )=44.642 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=673.004 E(kin)=290.214 temperature=361.938 | | Etotal =382.791 grad(E)=51.516 E(BOND)=91.352 E(ANGL)=163.035 | | E(IMPR)=30.651 E(VDW )=25.779 E(CDIH)=21.354 E(NOE )=50.619 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03411 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=675.763 E(kin)=290.214 temperature=361.938 | | Etotal =385.550 grad(E)=51.545 E(BOND)=91.352 E(ANGL)=163.035 | | E(IMPR)=30.651 E(VDW )=28.538 E(CDIH)=21.354 E(NOE )=50.619 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=604.537 E(kin)=235.330 temperature=293.491 | | Etotal =369.207 grad(E)=54.019 E(BOND)=89.408 E(ANGL)=144.962 | | E(IMPR)=36.879 E(VDW )=26.032 E(CDIH)=18.395 E(NOE )=53.531 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978303 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=608.217 E(kin)=235.330 temperature=293.491 | | Etotal =372.886 grad(E)=54.037 E(BOND)=89.408 E(ANGL)=144.962 | | E(IMPR)=36.879 E(VDW )=29.711 E(CDIH)=18.395 E(NOE )=53.531 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=502.133 E(kin)=197.867 temperature=246.769 | | Etotal =304.266 grad(E)=46.518 E(BOND)=73.167 E(ANGL)=120.687 | | E(IMPR)=27.521 E(VDW )=16.594 E(CDIH)=11.823 E(NOE )=54.473 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987076 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=502.861 E(kin)=197.867 temperature=246.769 | | Etotal =304.994 grad(E)=46.487 E(BOND)=73.167 E(ANGL)=120.687 | | E(IMPR)=27.521 E(VDW )=17.322 E(CDIH)=11.823 E(NOE )=54.473 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=427.544 E(kin)=162.699 temperature=202.909 | | Etotal =264.845 grad(E)=41.261 E(BOND)=72.661 E(ANGL)=93.263 | | E(IMPR)=19.849 E(VDW )=11.016 E(CDIH)=17.015 E(NOE )=51.041 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01455 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=426.297 E(kin)=162.699 temperature=202.909 | | Etotal =263.598 grad(E)=41.258 E(BOND)=72.661 E(ANGL)=93.263 | | E(IMPR)=19.849 E(VDW )=9.769 E(CDIH)=17.015 E(NOE )=51.041 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=341.851 E(kin)=120.097 temperature=149.778 | | Etotal =221.754 grad(E)=37.926 E(BOND)=49.004 E(ANGL)=75.366 | | E(IMPR)=17.755 E(VDW )=6.580 E(CDIH)=9.943 E(NOE )=63.107 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998523 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=340.073 E(kin)=120.097 temperature=149.778 | | Etotal =219.975 grad(E)=37.896 E(BOND)=49.004 E(ANGL)=75.366 | | E(IMPR)=17.755 E(VDW )=4.801 E(CDIH)=9.943 E(NOE )=63.107 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.678 E(kin)=80.289 temperature=100.131 | | Etotal =182.389 grad(E)=32.190 E(BOND)=32.271 E(ANGL)=55.113 | | E(IMPR)=12.323 E(VDW )=4.341 E(CDIH)=9.509 E(NOE )=68.833 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00131 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =133.805 grad(E)=3.531 E(BOND)=5.056 E(ANGL)=21.919 | | E(IMPR)=3.486 E(VDW )=29.146 E(CDIH)=9.422 E(NOE )=64.777 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =127.147 grad(E)=2.081 E(BOND)=4.371 E(ANGL)=21.561 | | E(IMPR)=3.318 E(VDW )=24.336 E(CDIH)=10.437 E(NOE )=63.124 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =125.330 grad(E)=1.410 E(BOND)=4.482 E(ANGL)=21.715 | | E(IMPR)=3.212 E(VDW )=24.005 E(CDIH)=10.494 E(NOE )=61.423 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =123.734 grad(E)=1.370 E(BOND)=4.877 E(ANGL)=21.536 | | E(IMPR)=3.235 E(VDW )=22.913 E(CDIH)=10.951 E(NOE )=60.222 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =122.550 grad(E)=1.115 E(BOND)=4.509 E(ANGL)=21.234 | | E(IMPR)=3.244 E(VDW )=22.344 E(CDIH)=11.534 E(NOE )=59.685 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =121.246 grad(E)=1.341 E(BOND)=4.604 E(ANGL)=21.180 | | E(IMPR)=3.544 E(VDW )=20.954 E(CDIH)=11.637 E(NOE )=59.327 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =119.874 grad(E)=1.303 E(BOND)=4.393 E(ANGL)=21.598 | | E(IMPR)=3.443 E(VDW )=20.247 E(CDIH)=11.383 E(NOE )=58.810 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =118.696 grad(E)=0.836 E(BOND)=4.207 E(ANGL)=21.576 | | E(IMPR)=3.315 E(VDW )=19.525 E(CDIH)=11.775 E(NOE )=58.298 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =117.770 grad(E)=1.140 E(BOND)=3.920 E(ANGL)=20.956 | | E(IMPR)=3.233 E(VDW )=19.566 E(CDIH)=11.630 E(NOE )=58.465 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =116.824 grad(E)=0.880 E(BOND)=4.068 E(ANGL)=20.314 | | E(IMPR)=2.979 E(VDW )=19.916 E(CDIH)=11.413 E(NOE )=58.133 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =116.097 grad(E)=0.797 E(BOND)=3.966 E(ANGL)=19.988 | | E(IMPR)=2.883 E(VDW )=19.770 E(CDIH)=11.328 E(NOE )=58.161 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =115.471 grad(E)=0.760 E(BOND)=3.945 E(ANGL)=19.761 | | E(IMPR)=2.933 E(VDW )=19.027 E(CDIH)=11.359 E(NOE )=58.445 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.726 grad(E)=0.776 E(BOND)=3.897 E(ANGL)=19.734 | | E(IMPR)=2.972 E(VDW )=18.946 E(CDIH)=11.179 E(NOE )=57.998 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =114.094 grad(E)=0.820 E(BOND)=3.755 E(ANGL)=19.743 | | E(IMPR)=2.852 E(VDW )=18.588 E(CDIH)=11.047 E(NOE )=58.110 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =113.602 grad(E)=0.613 E(BOND)=3.579 E(ANGL)=19.731 | | E(IMPR)=2.852 E(VDW )=18.273 E(CDIH)=11.118 E(NOE )=58.049 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =113.322 grad(E)=0.439 E(BOND)=3.702 E(ANGL)=19.702 | | E(IMPR)=2.910 E(VDW )=18.120 E(CDIH)=11.323 E(NOE )=57.566 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =113.063 grad(E)=0.591 E(BOND)=3.719 E(ANGL)=19.884 | | E(IMPR)=2.903 E(VDW )=18.002 E(CDIH)=11.507 E(NOE )=57.048 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.843 grad(E)=0.495 E(BOND)=3.716 E(ANGL)=19.752 | | E(IMPR)=2.869 E(VDW )=18.120 E(CDIH)=11.647 E(NOE )=56.739 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.698 grad(E)=0.435 E(BOND)=3.680 E(ANGL)=19.697 | | E(IMPR)=2.894 E(VDW )=17.885 E(CDIH)=11.831 E(NOE )=56.710 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =112.534 grad(E)=0.457 E(BOND)=3.583 E(ANGL)=19.906 | | E(IMPR)=2.949 E(VDW )=17.612 E(CDIH)=11.839 E(NOE )=56.646 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.366 grad(E)=0.444 E(BOND)=3.644 E(ANGL)=19.913 | | E(IMPR)=2.939 E(VDW )=17.453 E(CDIH)=11.933 E(NOE )=56.484 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =112.257 grad(E)=0.276 E(BOND)=3.721 E(ANGL)=19.868 | | E(IMPR)=2.934 E(VDW )=17.488 E(CDIH)=12.308 E(NOE )=55.938 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =112.186 grad(E)=0.264 E(BOND)=3.724 E(ANGL)=19.774 | | E(IMPR)=2.925 E(VDW )=17.553 E(CDIH)=12.508 E(NOE )=55.703 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =112.062 grad(E)=0.392 E(BOND)=3.747 E(ANGL)=19.899 | | E(IMPR)=2.931 E(VDW )=17.504 E(CDIH)=12.515 E(NOE )=55.466 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =111.894 grad(E)=0.478 E(BOND)=3.737 E(ANGL)=20.107 | | E(IMPR)=2.947 E(VDW )=17.122 E(CDIH)=12.754 E(NOE )=55.228 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.692 grad(E)=0.509 E(BOND)=3.689 E(ANGL)=20.158 | | E(IMPR)=2.936 E(VDW )=16.999 E(CDIH)=12.649 E(NOE )=55.261 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =111.481 grad(E)=0.444 E(BOND)=3.739 E(ANGL)=20.135 | | E(IMPR)=2.867 E(VDW )=17.034 E(CDIH)=12.553 E(NOE )=55.153 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =111.252 grad(E)=0.453 E(BOND)=3.689 E(ANGL)=20.048 | | E(IMPR)=2.953 E(VDW )=17.015 E(CDIH)=12.523 E(NOE )=55.024 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =111.106 grad(E)=0.428 E(BOND)=3.647 E(ANGL)=20.061 | | E(IMPR)=2.887 E(VDW )=16.784 E(CDIH)=12.349 E(NOE )=55.378 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.850 grad(E)=0.628 E(BOND)=3.536 E(ANGL)=19.970 | | E(IMPR)=2.858 E(VDW )=16.575 E(CDIH)=12.277 E(NOE )=55.633 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.674 grad(E)=0.413 E(BOND)=3.586 E(ANGL)=20.002 | | E(IMPR)=2.840 E(VDW )=16.445 E(CDIH)=12.286 E(NOE )=55.515 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.541 grad(E)=0.390 E(BOND)=3.555 E(ANGL)=19.980 | | E(IMPR)=2.824 E(VDW )=16.414 E(CDIH)=12.194 E(NOE )=55.574 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =110.314 grad(E)=0.540 E(BOND)=3.530 E(ANGL)=19.966 | | E(IMPR)=2.863 E(VDW )=16.217 E(CDIH)=12.108 E(NOE )=55.629 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =110.008 grad(E)=0.402 E(BOND)=3.457 E(ANGL)=19.778 | | E(IMPR)=2.910 E(VDW )=15.913 E(CDIH)=12.218 E(NOE )=55.733 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =109.743 grad(E)=0.530 E(BOND)=3.436 E(ANGL)=19.834 | | E(IMPR)=2.869 E(VDW )=15.614 E(CDIH)=12.428 E(NOE )=55.561 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.582 grad(E)=0.312 E(BOND)=3.461 E(ANGL)=19.858 | | E(IMPR)=2.911 E(VDW )=15.453 E(CDIH)=12.474 E(NOE )=55.425 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.477 grad(E)=0.347 E(BOND)=3.533 E(ANGL)=19.856 | | E(IMPR)=2.929 E(VDW )=15.317 E(CDIH)=12.513 E(NOE )=55.329 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =109.387 grad(E)=0.274 E(BOND)=3.519 E(ANGL)=19.917 | | E(IMPR)=2.925 E(VDW )=15.189 E(CDIH)=12.566 E(NOE )=55.270 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =109.309 grad(E)=0.340 E(BOND)=3.524 E(ANGL)=19.855 | | E(IMPR)=2.932 E(VDW )=15.189 E(CDIH)=12.433 E(NOE )=55.375 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =109.232 grad(E)=0.216 E(BOND)=3.451 E(ANGL)=19.745 | | E(IMPR)=2.940 E(VDW )=15.183 E(CDIH)=12.340 E(NOE )=55.572 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.065 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.065 E(NOE)= 40.727 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.821342E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.086 Energy= 0.015 C= 1.000 Equil= -70.065 Delta= -6.979 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.154 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.608 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.905 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.90504 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.356206E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.511 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.511242 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.367 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.367399 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_43.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_43.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 44.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.214506363E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.07094 -0.23107 -0.23356 ang. mom. [amu A/ps] : -47205.58307-125145.96120 -37602.67765 kin. ener. [Kcal/mol] : 3.63186 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1538.443 E(kin)=758.914 temperature=946.476 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1981.929 E(kin)=800.882 temperature=998.815 | | Etotal =1181.047 grad(E)=58.714 E(BOND)=220.765 E(ANGL)=388.193 | | E(IMPR)=74.437 E(VDW )=12.511 E(CDIH)=177.913 E(NOE )=307.228 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1931.854 E(kin)=840.483 temperature=1048.204 | | Etotal =1091.371 grad(E)=56.315 E(BOND)=200.330 E(ANGL)=368.301 | | E(IMPR)=81.110 E(VDW )=15.551 E(CDIH)=130.235 E(NOE )=295.843 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1772.295 E(kin)=820.107 temperature=1022.792 | | Etotal =952.188 grad(E)=56.671 E(BOND)=209.964 E(ANGL)=336.364 | | E(IMPR)=71.242 E(VDW )=18.826 E(CDIH)=99.270 E(NOE )=216.521 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1745.994 E(kin)=846.199 temperature=1055.333 | | Etotal =899.795 grad(E)=52.450 E(BOND)=166.891 E(ANGL)=339.382 | | E(IMPR)=85.449 E(VDW )=21.694 E(CDIH)=96.782 E(NOE )=189.597 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1724.436 E(kin)=836.851 temperature=1043.674 | | Etotal =887.585 grad(E)=53.761 E(BOND)=175.290 E(ANGL)=344.622 | | E(IMPR)=80.992 E(VDW )=20.416 E(CDIH)=91.614 E(NOE )=174.652 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1625.079 E(kin)=783.593 temperature=977.254 | | Etotal =841.486 grad(E)=53.433 E(BOND)=162.625 E(ANGL)=343.427 | | E(IMPR)=70.526 E(VDW )=19.401 E(CDIH)=82.950 E(NOE )=162.558 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1629.114 E(kin)=795.568 temperature=992.188 | | Etotal =833.546 grad(E)=53.403 E(BOND)=188.967 E(ANGL)=323.238 | | E(IMPR)=89.854 E(VDW )=18.170 E(CDIH)=82.831 E(NOE )=130.484 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1685.214 E(kin)=791.404 temperature=986.995 | | Etotal =893.810 grad(E)=57.022 E(BOND)=189.606 E(ANGL)=400.163 | | E(IMPR)=72.107 E(VDW )=18.493 E(CDIH)=82.238 E(NOE )=131.205 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1701.392 E(kin)=819.915 temperature=1022.552 | | Etotal =881.477 grad(E)=52.472 E(BOND)=165.718 E(ANGL)=415.260 | | E(IMPR)=99.301 E(VDW )=19.610 E(CDIH)=62.182 E(NOE )=119.406 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1723.169 E(kin)=787.393 temperature=981.993 | | Etotal =935.776 grad(E)=57.855 E(BOND)=228.278 E(ANGL)=360.174 | | E(IMPR)=119.187 E(VDW )=21.382 E(CDIH)=77.455 E(NOE )=129.299 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1681.410 E(kin)=770.773 temperature=961.265 | | Etotal =910.638 grad(E)=54.409 E(BOND)=182.688 E(ANGL)=386.724 | | E(IMPR)=107.628 E(VDW )=20.631 E(CDIH)=94.855 E(NOE )=118.110 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1751.906 E(kin)=865.093 temperature=1078.896 | | Etotal =886.812 grad(E)=54.470 E(BOND)=203.631 E(ANGL)=338.593 | | E(IMPR)=81.257 E(VDW )=20.334 E(CDIH)=103.067 E(NOE )=139.930 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1764.390 E(kin)=843.215 temperature=1051.611 | | Etotal =921.175 grad(E)=56.999 E(BOND)=202.070 E(ANGL)=358.606 | | E(IMPR)=90.017 E(VDW )=18.586 E(CDIH)=116.669 E(NOE )=135.228 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1746.544 E(kin)=808.740 temperature=1008.615 | | Etotal =937.804 grad(E)=56.160 E(BOND)=232.702 E(ANGL)=353.240 | | E(IMPR)=114.301 E(VDW )=17.677 E(CDIH)=106.341 E(NOE )=113.543 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1695.873 E(kin)=825.062 temperature=1028.971 | | Etotal =870.811 grad(E)=57.339 E(BOND)=217.567 E(ANGL)=353.173 | | E(IMPR)=88.382 E(VDW )=17.001 E(CDIH)=89.220 E(NOE )=105.468 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1622.709 E(kin)=870.104 temperature=1085.145 | | Etotal =752.605 grad(E)=51.993 E(BOND)=167.979 E(ANGL)=334.028 | | E(IMPR)=72.451 E(VDW )=16.021 E(CDIH)=68.813 E(NOE )=93.312 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1544.371 E(kin)=825.528 temperature=1029.553 | | Etotal =718.842 grad(E)=54.589 E(BOND)=193.423 E(ANGL)=345.140 | | E(IMPR)=92.279 E(VDW )=16.320 E(CDIH)=51.448 E(NOE )=20.233 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1499.525 E(kin)=804.515 temperature=1003.346 | | Etotal =695.010 grad(E)=53.423 E(BOND)=185.409 E(ANGL)=343.358 | | E(IMPR)=96.981 E(VDW )=17.239 E(CDIH)=43.550 E(NOE )=8.474 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1467.084 E(kin)=792.216 temperature=988.007 | | Etotal =674.868 grad(E)=52.916 E(BOND)=171.758 E(ANGL)=322.394 | | E(IMPR)=85.547 E(VDW )=19.691 E(CDIH)=56.033 E(NOE )=19.446 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1483.336 E(kin)=757.253 temperature=944.404 | | Etotal =726.083 grad(E)=54.808 E(BOND)=183.337 E(ANGL)=352.874 | | E(IMPR)=84.494 E(VDW )=23.930 E(CDIH)=54.301 E(NOE )=27.147 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1476.047 E(kin)=811.817 temperature=1012.453 | | Etotal =664.230 grad(E)=51.136 E(BOND)=203.423 E(ANGL)=275.118 | | E(IMPR)=88.624 E(VDW )=28.803 E(CDIH)=44.596 E(NOE )=23.666 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1469.468 E(kin)=783.838 temperature=977.559 | | Etotal =685.631 grad(E)=54.589 E(BOND)=193.903 E(ANGL)=307.909 | | E(IMPR)=103.621 E(VDW )=32.214 E(CDIH)=36.453 E(NOE )=11.530 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1493.345 E(kin)=767.227 temperature=956.843 | | Etotal =726.118 grad(E)=54.804 E(BOND)=199.247 E(ANGL)=333.068 | | E(IMPR)=93.339 E(VDW )=34.695 E(CDIH)=45.042 E(NOE )=20.726 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1514.583 E(kin)=804.436 temperature=1003.248 | | Etotal =710.147 grad(E)=52.908 E(BOND)=177.704 E(ANGL)=349.543 | | E(IMPR)=90.934 E(VDW )=37.074 E(CDIH)=39.499 E(NOE )=15.392 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1550.370 E(kin)=810.960 temperature=1011.385 | | Etotal =739.410 grad(E)=54.164 E(BOND)=170.118 E(ANGL)=366.914 | | E(IMPR)=100.847 E(VDW )=40.174 E(CDIH)=38.136 E(NOE )=23.220 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1532.944 E(kin)=804.503 temperature=1003.332 | | Etotal =728.441 grad(E)=54.300 E(BOND)=185.889 E(ANGL)=340.582 | | E(IMPR)=106.772 E(VDW )=45.053 E(CDIH)=30.566 E(NOE )=19.578 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1573.401 E(kin)=777.191 temperature=969.270 | | Etotal =796.209 grad(E)=53.588 E(BOND)=184.745 E(ANGL)=384.750 | | E(IMPR)=129.900 E(VDW )=52.275 E(CDIH)=35.212 E(NOE )=9.328 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1574.908 E(kin)=810.145 temperature=1010.368 | | Etotal =764.763 grad(E)=55.168 E(BOND)=205.376 E(ANGL)=362.680 | | E(IMPR)=106.562 E(VDW )=49.488 E(CDIH)=26.482 E(NOE )=14.175 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1576.816 E(kin)=787.564 temperature=982.206 | | Etotal =789.252 grad(E)=56.943 E(BOND)=183.545 E(ANGL)=381.926 | | E(IMPR)=115.101 E(VDW )=48.074 E(CDIH)=39.629 E(NOE )=20.977 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1583.315 E(kin)=830.394 temperature=1035.621 | | Etotal =752.921 grad(E)=57.505 E(BOND)=211.781 E(ANGL)=328.078 | | E(IMPR)=98.623 E(VDW )=48.202 E(CDIH)=50.040 E(NOE )=16.198 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1591.297 E(kin)=801.184 temperature=999.193 | | Etotal =790.113 grad(E)=55.929 E(BOND)=181.171 E(ANGL)=372.722 | | E(IMPR)=129.979 E(VDW )=47.404 E(CDIH)=40.308 E(NOE )=18.529 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1578.382 E(kin)=788.799 temperature=983.746 | | Etotal =789.583 grad(E)=55.518 E(BOND)=186.826 E(ANGL)=403.348 | | E(IMPR)=92.984 E(VDW )=47.280 E(CDIH)=38.065 E(NOE )=21.081 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1495.422 E(kin)=785.564 temperature=979.711 | | Etotal =709.858 grad(E)=52.856 E(BOND)=179.420 E(ANGL)=341.371 | | E(IMPR)=83.846 E(VDW )=40.985 E(CDIH)=26.080 E(NOE )=38.156 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1528.142 E(kin)=826.559 temperature=1030.839 | | Etotal =701.583 grad(E)=53.570 E(BOND)=181.144 E(ANGL)=320.701 | | E(IMPR)=91.794 E(VDW )=37.063 E(CDIH)=33.496 E(NOE )=37.385 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1526.948 E(kin)=770.834 temperature=961.342 | | Etotal =756.114 grad(E)=56.573 E(BOND)=211.246 E(ANGL)=321.666 | | E(IMPR)=109.144 E(VDW )=35.258 E(CDIH)=42.152 E(NOE )=36.647 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1519.564 E(kin)=840.264 temperature=1047.930 | | Etotal =679.300 grad(E)=54.329 E(BOND)=193.136 E(ANGL)=303.333 | | E(IMPR)=84.450 E(VDW )=35.854 E(CDIH)=40.339 E(NOE )=22.188 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1479.619 E(kin)=798.721 temperature=996.121 | | Etotal =680.898 grad(E)=54.020 E(BOND)=189.791 E(ANGL)=309.416 | | E(IMPR)=92.781 E(VDW )=34.715 E(CDIH)=37.106 E(NOE )=17.090 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1479.597 E(kin)=796.503 temperature=993.354 | | Etotal =683.094 grad(E)=55.501 E(BOND)=180.591 E(ANGL)=323.669 | | E(IMPR)=82.502 E(VDW )=35.837 E(CDIH)=30.341 E(NOE )=30.154 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1531.143 E(kin)=801.405 temperature=999.467 | | Etotal =729.738 grad(E)=55.235 E(BOND)=191.167 E(ANGL)=352.562 | | E(IMPR)=83.284 E(VDW )=37.830 E(CDIH)=36.715 E(NOE )=28.181 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1540.142 E(kin)=800.861 temperature=998.789 | | Etotal =739.281 grad(E)=54.760 E(BOND)=206.816 E(ANGL)=354.744 | | E(IMPR)=79.704 E(VDW )=41.034 E(CDIH)=40.972 E(NOE )=16.012 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1591.680 E(kin)=766.500 temperature=955.937 | | Etotal =825.179 grad(E)=56.241 E(BOND)=217.677 E(ANGL)=391.112 | | E(IMPR)=104.663 E(VDW )=38.815 E(CDIH)=52.310 E(NOE )=20.603 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1559.738 E(kin)=767.302 temperature=956.936 | | Etotal =792.437 grad(E)=57.080 E(BOND)=191.936 E(ANGL)=418.606 | | E(IMPR)=69.815 E(VDW )=37.751 E(CDIH)=52.982 E(NOE )=21.347 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1517.412 E(kin)=793.732 temperature=989.898 | | Etotal =723.680 grad(E)=56.388 E(BOND)=205.864 E(ANGL)=342.756 | | E(IMPR)=66.141 E(VDW )=33.570 E(CDIH)=42.121 E(NOE )=33.228 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1560.983 E(kin)=777.696 temperature=969.899 | | Etotal =783.288 grad(E)=58.154 E(BOND)=224.022 E(ANGL)=374.351 | | E(IMPR)=74.346 E(VDW )=31.661 E(CDIH)=47.108 E(NOE )=31.800 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1542.481 E(kin)=813.315 temperature=1014.322 | | Etotal =729.166 grad(E)=53.949 E(BOND)=196.024 E(ANGL)=300.743 | | E(IMPR)=105.502 E(VDW )=30.560 E(CDIH)=45.963 E(NOE )=50.374 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1549.697 E(kin)=847.271 temperature=1056.669 | | Etotal =702.427 grad(E)=54.582 E(BOND)=187.085 E(ANGL)=337.718 | | E(IMPR)=68.245 E(VDW )=28.783 E(CDIH)=42.658 E(NOE )=37.939 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1512.880 E(kin)=850.735 temperature=1060.989 | | Etotal =662.145 grad(E)=54.261 E(BOND)=183.971 E(ANGL)=315.483 | | E(IMPR)=71.040 E(VDW )=27.543 E(CDIH)=46.589 E(NOE )=17.519 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1522.884 E(kin)=792.560 temperature=988.438 | | Etotal =730.324 grad(E)=56.737 E(BOND)=206.959 E(ANGL)=326.382 | | E(IMPR)=95.580 E(VDW )=24.530 E(CDIH)=52.437 E(NOE )=24.435 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1529.223 E(kin)=809.712 temperature=1009.827 | | Etotal =719.512 grad(E)=53.635 E(BOND)=183.161 E(ANGL)=344.070 | | E(IMPR)=89.549 E(VDW )=25.155 E(CDIH)=51.964 E(NOE )=25.613 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1566.042 E(kin)=784.936 temperature=978.929 | | Etotal =781.106 grad(E)=56.425 E(BOND)=197.220 E(ANGL)=391.262 | | E(IMPR)=100.048 E(VDW )=25.147 E(CDIH)=49.935 E(NOE )=17.495 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1590.778 E(kin)=780.765 temperature=973.727 | | Etotal =810.013 grad(E)=58.305 E(BOND)=226.487 E(ANGL)=377.676 | | E(IMPR)=70.720 E(VDW )=26.429 E(CDIH)=65.412 E(NOE )=43.289 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1635.186 E(kin)=787.747 temperature=982.434 | | Etotal =847.439 grad(E)=56.510 E(BOND)=218.963 E(ANGL)=386.756 | | E(IMPR)=83.195 E(VDW )=27.529 E(CDIH)=77.889 E(NOE )=53.107 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1596.772 E(kin)=840.686 temperature=1048.457 | | Etotal =756.086 grad(E)=55.877 E(BOND)=203.161 E(ANGL)=339.501 | | E(IMPR)=74.983 E(VDW )=30.166 E(CDIH)=68.117 E(NOE )=40.158 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1563.337 E(kin)=779.452 temperature=972.089 | | Etotal =783.885 grad(E)=56.722 E(BOND)=217.507 E(ANGL)=366.520 | | E(IMPR)=64.371 E(VDW )=29.616 E(CDIH)=54.433 E(NOE )=51.438 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1582.030 E(kin)=740.490 temperature=923.498 | | Etotal =841.540 grad(E)=58.645 E(BOND)=226.640 E(ANGL)=375.157 | | E(IMPR)=100.712 E(VDW )=28.049 E(CDIH)=60.279 E(NOE )=50.703 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1570.522 E(kin)=802.341 temperature=1000.636 | | Etotal =768.181 grad(E)=56.383 E(BOND)=215.866 E(ANGL)=349.009 | | E(IMPR)=89.053 E(VDW )=25.776 E(CDIH)=53.152 E(NOE )=35.325 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1564.170 E(kin)=794.070 temperature=990.321 | | Etotal =770.100 grad(E)=55.805 E(BOND)=238.970 E(ANGL)=330.378 | | E(IMPR)=104.734 E(VDW )=24.663 E(CDIH)=36.182 E(NOE )=35.171 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1554.184 E(kin)=768.140 temperature=957.982 | | Etotal =786.044 grad(E)=57.704 E(BOND)=214.596 E(ANGL)=374.380 | | E(IMPR)=102.694 E(VDW )=22.267 E(CDIH)=36.982 E(NOE )=35.126 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1535.029 E(kin)=815.126 temperature=1016.580 | | Etotal =719.903 grad(E)=56.471 E(BOND)=213.757 E(ANGL)=330.220 | | E(IMPR)=78.267 E(VDW )=22.811 E(CDIH)=59.145 E(NOE )=15.703 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1560.332 E(kin)=766.194 temperature=955.555 | | Etotal =794.138 grad(E)=56.484 E(BOND)=229.370 E(ANGL)=361.445 | | E(IMPR)=91.112 E(VDW )=20.590 E(CDIH)=60.647 E(NOE )=30.973 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1576.679 E(kin)=742.889 temperature=926.490 | | Etotal =833.790 grad(E)=59.543 E(BOND)=231.663 E(ANGL)=406.328 | | E(IMPR)=96.773 E(VDW )=20.582 E(CDIH)=52.050 E(NOE )=26.394 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1549.089 E(kin)=815.777 temperature=1017.392 | | Etotal =733.312 grad(E)=57.781 E(BOND)=203.743 E(ANGL)=315.954 | | E(IMPR)=112.679 E(VDW )=20.583 E(CDIH)=46.300 E(NOE )=34.052 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1535.940 E(kin)=807.066 temperature=1006.529 | | Etotal =728.874 grad(E)=56.788 E(BOND)=216.817 E(ANGL)=324.783 | | E(IMPR)=103.619 E(VDW )=21.422 E(CDIH)=38.494 E(NOE )=23.738 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1612.049 E(kin)=796.140 temperature=992.902 | | Etotal =815.908 grad(E)=58.557 E(BOND)=203.905 E(ANGL)=397.207 | | E(IMPR)=101.178 E(VDW )=21.123 E(CDIH)=57.505 E(NOE )=34.990 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1570.017 E(kin)=802.102 temperature=1000.338 | | Etotal =767.914 grad(E)=57.640 E(BOND)=217.696 E(ANGL)=354.997 | | E(IMPR)=74.332 E(VDW )=22.276 E(CDIH)=63.537 E(NOE )=35.077 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1553.835 E(kin)=833.037 temperature=1038.918 | | Etotal =720.798 grad(E)=56.713 E(BOND)=202.407 E(ANGL)=319.761 | | E(IMPR)=96.818 E(VDW )=21.323 E(CDIH)=50.644 E(NOE )=29.845 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1577.781 E(kin)=787.265 temperature=981.833 | | Etotal =790.516 grad(E)=59.004 E(BOND)=235.921 E(ANGL)=362.757 | | E(IMPR)=84.952 E(VDW )=20.154 E(CDIH)=52.986 E(NOE )=33.746 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1567.150 E(kin)=832.396 temperature=1038.119 | | Etotal =734.753 grad(E)=56.810 E(BOND)=231.922 E(ANGL)=324.150 | | E(IMPR)=67.270 E(VDW )=20.638 E(CDIH)=62.008 E(NOE )=28.765 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1573.324 E(kin)=820.042 temperature=1022.710 | | Etotal =753.282 grad(E)=59.157 E(BOND)=231.291 E(ANGL)=326.059 | | E(IMPR)=79.730 E(VDW )=20.113 E(CDIH)=62.123 E(NOE )=33.967 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1561.215 E(kin)=819.094 temperature=1021.529 | | Etotal =742.121 grad(E)=59.260 E(BOND)=232.813 E(ANGL)=331.424 | | E(IMPR)=82.082 E(VDW )=23.003 E(CDIH)=63.682 E(NOE )=9.116 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1617.315 E(kin)=810.506 temperature=1010.818 | | Etotal =806.809 grad(E)=60.632 E(BOND)=254.774 E(ANGL)=331.052 | | E(IMPR)=90.552 E(VDW )=24.623 E(CDIH)=73.992 E(NOE )=31.816 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1639.281 E(kin)=784.598 temperature=978.507 | | Etotal =854.683 grad(E)=62.902 E(BOND)=234.112 E(ANGL)=394.510 | | E(IMPR)=81.982 E(VDW )=26.042 E(CDIH)=85.970 E(NOE )=32.067 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1616.947 E(kin)=812.052 temperature=1012.746 | | Etotal =804.895 grad(E)=60.528 E(BOND)=229.828 E(ANGL)=360.046 | | E(IMPR)=87.068 E(VDW )=25.601 E(CDIH)=59.211 E(NOE )=43.140 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1617.796 E(kin)=807.348 temperature=1006.880 | | Etotal =810.448 grad(E)=59.688 E(BOND)=233.220 E(ANGL)=361.826 | | E(IMPR)=76.227 E(VDW )=25.434 E(CDIH)=53.518 E(NOE )=60.222 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1610.108 E(kin)=825.407 temperature=1029.402 | | Etotal =784.700 grad(E)=61.638 E(BOND)=219.372 E(ANGL)=358.216 | | E(IMPR)=85.292 E(VDW )=26.333 E(CDIH)=59.647 E(NOE )=35.840 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1606.529 E(kin)=820.076 temperature=1022.753 | | Etotal =786.453 grad(E)=61.784 E(BOND)=272.714 E(ANGL)=297.219 | | E(IMPR)=96.109 E(VDW )=28.891 E(CDIH)=49.387 E(NOE )=42.132 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1614.491 E(kin)=796.112 temperature=992.867 | | Etotal =818.379 grad(E)=60.723 E(BOND)=231.685 E(ANGL)=359.119 | | E(IMPR)=107.062 E(VDW )=31.810 E(CDIH)=49.970 E(NOE )=38.733 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1623.149 E(kin)=805.669 temperature=1004.786 | | Etotal =817.480 grad(E)=62.403 E(BOND)=237.420 E(ANGL)=370.535 | | E(IMPR)=82.413 E(VDW )=32.453 E(CDIH)=68.367 E(NOE )=26.293 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1631.964 E(kin)=779.393 temperature=972.016 | | Etotal =852.571 grad(E)=63.809 E(BOND)=278.041 E(ANGL)=365.171 | | E(IMPR)=100.823 E(VDW )=36.525 E(CDIH)=60.556 E(NOE )=11.455 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1646.409 E(kin)=844.368 temperature=1053.049 | | Etotal =802.041 grad(E)=61.351 E(BOND)=246.712 E(ANGL)=336.871 | | E(IMPR)=88.147 E(VDW )=41.148 E(CDIH)=61.873 E(NOE )=27.290 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1633.875 E(kin)=813.525 temperature=1014.583 | | Etotal =820.350 grad(E)=62.398 E(BOND)=251.981 E(ANGL)=347.443 | | E(IMPR)=74.705 E(VDW )=41.579 E(CDIH)=73.735 E(NOE )=30.906 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1581.690 E(kin)=835.067 temperature=1041.450 | | Etotal =746.622 grad(E)=58.757 E(BOND)=219.482 E(ANGL)=332.132 | | E(IMPR)=71.026 E(VDW )=39.812 E(CDIH)=67.940 E(NOE )=16.231 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1617.738 E(kin)=816.060 temperature=1017.744 | | Etotal =801.678 grad(E)=60.789 E(BOND)=251.609 E(ANGL)=344.736 | | E(IMPR)=78.673 E(VDW )=38.171 E(CDIH)=61.102 E(NOE )=27.387 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1639.454 E(kin)=750.192 temperature=935.598 | | Etotal =889.262 grad(E)=64.489 E(BOND)=281.877 E(ANGL)=390.796 | | E(IMPR)=87.179 E(VDW )=41.102 E(CDIH)=54.598 E(NOE )=33.710 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1623.158 E(kin)=843.544 temperature=1052.022 | | Etotal =779.614 grad(E)=61.559 E(BOND)=259.577 E(ANGL)=319.051 | | E(IMPR)=72.094 E(VDW )=42.413 E(CDIH)=54.179 E(NOE )=32.299 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1625.877 E(kin)=834.154 temperature=1040.310 | | Etotal =791.723 grad(E)=61.194 E(BOND)=227.146 E(ANGL)=364.336 | | E(IMPR)=76.633 E(VDW )=46.238 E(CDIH)=47.565 E(NOE )=29.804 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1629.644 E(kin)=846.684 temperature=1055.938 | | Etotal =782.960 grad(E)=59.526 E(BOND)=214.774 E(ANGL)=348.476 | | E(IMPR)=93.052 E(VDW )=47.318 E(CDIH)=48.671 E(NOE )=30.667 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1639.446 E(kin)=777.397 temperature=969.526 | | Etotal =862.050 grad(E)=62.040 E(BOND)=272.611 E(ANGL)=372.877 | | E(IMPR)=86.230 E(VDW )=46.097 E(CDIH)=53.042 E(NOE )=31.193 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1652.849 E(kin)=743.074 temperature=926.721 | | Etotal =909.775 grad(E)=66.592 E(BOND)=269.471 E(ANGL)=420.646 | | E(IMPR)=79.816 E(VDW )=44.910 E(CDIH)=65.288 E(NOE )=29.644 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1640.015 E(kin)=768.228 temperature=958.092 | | Etotal =871.787 grad(E)=63.727 E(BOND)=253.435 E(ANGL)=383.029 | | E(IMPR)=90.242 E(VDW )=42.848 E(CDIH)=68.726 E(NOE )=33.508 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1635.059 E(kin)=805.741 temperature=1004.876 | | Etotal =829.318 grad(E)=61.825 E(BOND)=264.260 E(ANGL)=347.644 | | E(IMPR)=83.445 E(VDW )=40.125 E(CDIH)=61.866 E(NOE )=31.977 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1617.155 E(kin)=784.773 temperature=978.725 | | Etotal =832.382 grad(E)=60.923 E(BOND)=230.589 E(ANGL)=374.602 | | E(IMPR)=109.699 E(VDW )=37.837 E(CDIH)=64.893 E(NOE )=14.761 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1576.566 E(kin)=807.769 temperature=1007.405 | | Etotal =768.797 grad(E)=60.291 E(BOND)=231.553 E(ANGL)=347.150 | | E(IMPR)=79.945 E(VDW )=32.120 E(CDIH)=57.334 E(NOE )=20.696 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1577.435 E(kin)=763.788 temperature=952.554 | | Etotal =813.647 grad(E)=63.158 E(BOND)=275.071 E(ANGL)=349.043 | | E(IMPR)=76.895 E(VDW )=31.385 E(CDIH)=49.416 E(NOE )=31.838 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1610.053 E(kin)=794.185 temperature=990.463 | | Etotal =815.869 grad(E)=64.172 E(BOND)=249.654 E(ANGL)=365.779 | | E(IMPR)=91.210 E(VDW )=29.269 E(CDIH)=49.347 E(NOE )=30.611 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1592.376 E(kin)=814.197 temperature=1015.422 | | Etotal =778.179 grad(E)=59.791 E(BOND)=248.741 E(ANGL)=329.686 | | E(IMPR)=85.847 E(VDW )=28.731 E(CDIH)=51.649 E(NOE )=33.524 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1598.241 E(kin)=790.319 temperature=985.642 | | Etotal =807.922 grad(E)=62.956 E(BOND)=262.732 E(ANGL)=362.955 | | E(IMPR)=84.727 E(VDW )=27.083 E(CDIH)=52.010 E(NOE )=18.414 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1592.961 E(kin)=805.545 temperature=1004.631 | | Etotal =787.417 grad(E)=63.812 E(BOND)=263.961 E(ANGL)=334.868 | | E(IMPR)=83.455 E(VDW )=26.797 E(CDIH)=51.499 E(NOE )=26.835 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1597.392 E(kin)=803.955 temperature=1002.649 | | Etotal =793.436 grad(E)=61.349 E(BOND)=260.743 E(ANGL)=338.867 | | E(IMPR)=106.259 E(VDW )=25.402 E(CDIH)=50.316 E(NOE )=11.849 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1610.878 E(kin)=777.571 temperature=969.743 | | Etotal =833.307 grad(E)=60.533 E(BOND)=227.838 E(ANGL)=403.324 | | E(IMPR)=104.687 E(VDW )=23.467 E(CDIH)=61.404 E(NOE )=12.587 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1607.540 E(kin)=820.484 temperature=1023.262 | | Etotal =787.056 grad(E)=60.958 E(BOND)=267.258 E(ANGL)=342.105 | | E(IMPR)=92.078 E(VDW )=20.955 E(CDIH)=54.235 E(NOE )=10.425 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1598.213 E(kin)=791.342 temperature=986.918 | | Etotal =806.871 grad(E)=63.001 E(BOND)=242.589 E(ANGL)=410.573 | | E(IMPR)=82.793 E(VDW )=19.747 E(CDIH)=39.815 E(NOE )=11.354 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1563.949 E(kin)=814.759 temperature=1016.122 | | Etotal =749.191 grad(E)=62.842 E(BOND)=253.320 E(ANGL)=332.859 | | E(IMPR)=80.482 E(VDW )=18.977 E(CDIH)=37.566 E(NOE )=25.986 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1552.172 E(kin)=788.452 temperature=983.314 | | Etotal =763.720 grad(E)=60.849 E(BOND)=261.394 E(ANGL)=354.557 | | E(IMPR)=64.240 E(VDW )=16.565 E(CDIH)=40.017 E(NOE )=26.946 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1544.100 E(kin)=821.372 temperature=1024.370 | | Etotal =722.728 grad(E)=61.230 E(BOND)=238.296 E(ANGL)=335.305 | | E(IMPR)=84.035 E(VDW )=16.197 E(CDIH)=40.211 E(NOE )=8.684 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1533.415 E(kin)=800.537 temperature=998.386 | | Etotal =732.878 grad(E)=60.348 E(BOND)=256.942 E(ANGL)=337.705 | | E(IMPR)=65.013 E(VDW )=17.442 E(CDIH)=35.179 E(NOE )=20.597 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1549.071 E(kin)=807.195 temperature=1006.689 | | Etotal =741.876 grad(E)=61.914 E(BOND)=240.850 E(ANGL)=352.111 | | E(IMPR)=71.439 E(VDW )=17.798 E(CDIH)=33.861 E(NOE )=25.817 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1577.236 E(kin)=764.848 temperature=953.876 | | Etotal =812.388 grad(E)=64.666 E(BOND)=285.269 E(ANGL)=358.211 | | E(IMPR)=75.819 E(VDW )=20.614 E(CDIH)=39.469 E(NOE )=33.006 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1559.216 E(kin)=784.375 temperature=978.229 | | Etotal =774.841 grad(E)=62.837 E(BOND)=244.490 E(ANGL)=363.379 | | E(IMPR)=80.587 E(VDW )=20.420 E(CDIH)=37.351 E(NOE )=28.615 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1566.912 E(kin)=778.614 temperature=971.044 | | Etotal =788.298 grad(E)=64.271 E(BOND)=271.381 E(ANGL)=353.076 | | E(IMPR)=73.580 E(VDW )=20.311 E(CDIH)=42.346 E(NOE )=27.605 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1580.825 E(kin)=834.941 temperature=1041.292 | | Etotal =745.884 grad(E)=61.624 E(BOND)=224.704 E(ANGL)=355.714 | | E(IMPR)=77.813 E(VDW )=19.892 E(CDIH)=47.135 E(NOE )=20.627 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1576.287 E(kin)=837.150 temperature=1044.047 | | Etotal =739.138 grad(E)=61.362 E(BOND)=227.721 E(ANGL)=336.642 | | E(IMPR)=87.252 E(VDW )=18.564 E(CDIH)=48.870 E(NOE )=20.088 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1555.387 E(kin)=803.731 temperature=1002.369 | | Etotal =751.656 grad(E)=62.507 E(BOND)=243.830 E(ANGL)=374.144 | | E(IMPR)=68.532 E(VDW )=17.208 E(CDIH)=30.732 E(NOE )=17.210 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1563.949 E(kin)=794.441 temperature=990.783 | | Etotal =769.508 grad(E)=62.748 E(BOND)=236.994 E(ANGL)=384.151 | | E(IMPR)=71.196 E(VDW )=15.188 E(CDIH)=29.937 E(NOE )=32.043 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1589.048 E(kin)=800.354 temperature=998.158 | | Etotal =788.693 grad(E)=65.531 E(BOND)=254.357 E(ANGL)=369.001 | | E(IMPR)=75.593 E(VDW )=16.473 E(CDIH)=26.959 E(NOE )=46.310 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1586.036 E(kin)=824.247 temperature=1027.955 | | Etotal =761.790 grad(E)=62.717 E(BOND)=241.650 E(ANGL)=357.991 | | E(IMPR)=87.150 E(VDW )=18.639 E(CDIH)=34.781 E(NOE )=21.579 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1555.568 E(kin)=829.903 temperature=1035.010 | | Etotal =725.665 grad(E)=64.428 E(BOND)=238.015 E(ANGL)=321.201 | | E(IMPR)=90.417 E(VDW )=21.286 E(CDIH)=29.827 E(NOE )=24.918 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1552.476 E(kin)=832.673 temperature=1038.463 | | Etotal =719.804 grad(E)=61.294 E(BOND)=257.784 E(ANGL)=318.702 | | E(IMPR)=67.011 E(VDW )=25.087 E(CDIH)=35.567 E(NOE )=15.654 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1554.871 E(kin)=813.539 temperature=1014.600 | | Etotal =741.333 grad(E)=58.937 E(BOND)=218.667 E(ANGL)=367.305 | | E(IMPR)=75.265 E(VDW )=27.591 E(CDIH)=37.209 E(NOE )=15.296 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1593.110 E(kin)=807.042 temperature=1006.498 | | Etotal =786.068 grad(E)=64.301 E(BOND)=273.571 E(ANGL)=344.052 | | E(IMPR)=82.462 E(VDW )=27.988 E(CDIH)=40.565 E(NOE )=17.429 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1592.187 E(kin)=777.020 temperature=969.056 | | Etotal =815.168 grad(E)=65.172 E(BOND)=235.544 E(ANGL)=399.192 | | E(IMPR)=88.220 E(VDW )=30.198 E(CDIH)=34.856 E(NOE )=27.158 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1578.378 E(kin)=766.679 temperature=956.160 | | Etotal =811.699 grad(E)=64.711 E(BOND)=268.720 E(ANGL)=363.654 | | E(IMPR)=79.701 E(VDW )=31.296 E(CDIH)=39.571 E(NOE )=28.757 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1609.509 E(kin)=817.071 temperature=1019.006 | | Etotal =792.438 grad(E)=63.063 E(BOND)=237.981 E(ANGL)=375.097 | | E(IMPR)=100.334 E(VDW )=29.768 E(CDIH)=33.420 E(NOE )=15.838 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1594.979 E(kin)=789.739 temperature=984.919 | | Etotal =805.240 grad(E)=63.316 E(BOND)=268.622 E(ANGL)=370.407 | | E(IMPR)=88.023 E(VDW )=30.198 E(CDIH)=32.888 E(NOE )=15.103 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1567.182 E(kin)=827.633 temperature=1032.178 | | Etotal =739.549 grad(E)=62.374 E(BOND)=248.750 E(ANGL)=349.911 | | E(IMPR)=75.520 E(VDW )=27.177 E(CDIH)=22.423 E(NOE )=15.768 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1554.677 E(kin)=805.630 temperature=1004.738 | | Etotal =749.047 grad(E)=62.146 E(BOND)=225.256 E(ANGL)=388.701 | | E(IMPR)=71.797 E(VDW )=24.362 E(CDIH)=28.789 E(NOE )=10.143 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1583.408 E(kin)=826.367 temperature=1030.599 | | Etotal =757.041 grad(E)=65.437 E(BOND)=244.983 E(ANGL)=353.612 | | E(IMPR)=93.124 E(VDW )=20.947 E(CDIH)=24.930 E(NOE )=19.445 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1576.355 E(kin)=770.873 temperature=961.390 | | Etotal =805.482 grad(E)=64.758 E(BOND)=280.413 E(ANGL)=413.094 | | E(IMPR)=60.176 E(VDW )=15.731 E(CDIH)=21.405 E(NOE )=14.664 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1565.330 E(kin)=782.383 temperature=975.744 | | Etotal =782.947 grad(E)=63.431 E(BOND)=239.196 E(ANGL)=403.277 | | E(IMPR)=82.702 E(VDW )=14.019 E(CDIH)=23.295 E(NOE )=20.459 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1557.304 E(kin)=819.478 temperature=1022.007 | | Etotal =737.826 grad(E)=61.048 E(BOND)=231.245 E(ANGL)=341.819 | | E(IMPR)=99.789 E(VDW )=13.381 E(CDIH)=28.006 E(NOE )=23.586 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1570.765 E(kin)=809.140 temperature=1009.115 | | Etotal =761.625 grad(E)=62.342 E(BOND)=258.225 E(ANGL)=359.875 | | E(IMPR)=77.702 E(VDW )=13.152 E(CDIH)=36.979 E(NOE )=15.692 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1572.637 E(kin)=809.877 temperature=1010.033 | | Etotal =762.760 grad(E)=62.008 E(BOND)=253.823 E(ANGL)=353.292 | | E(IMPR)=83.529 E(VDW )=14.312 E(CDIH)=33.957 E(NOE )=23.848 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1563.763 E(kin)=805.832 temperature=1004.989 | | Etotal =757.931 grad(E)=61.300 E(BOND)=243.837 E(ANGL)=341.018 | | E(IMPR)=98.089 E(VDW )=14.932 E(CDIH)=34.486 E(NOE )=25.569 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1587.225 E(kin)=794.965 temperature=991.436 | | Etotal =792.260 grad(E)=62.947 E(BOND)=251.004 E(ANGL)=380.624 | | E(IMPR)=85.886 E(VDW )=15.188 E(CDIH)=46.454 E(NOE )=13.104 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1590.756 E(kin)=832.895 temperature=1038.740 | | Etotal =757.861 grad(E)=63.331 E(BOND)=242.695 E(ANGL)=345.376 | | E(IMPR)=69.428 E(VDW )=17.475 E(CDIH)=51.583 E(NOE )=31.304 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1601.227 E(kin)=827.244 temperature=1031.693 | | Etotal =773.982 grad(E)=62.917 E(BOND)=250.414 E(ANGL)=381.595 | | E(IMPR)=62.244 E(VDW )=19.160 E(CDIH)=34.533 E(NOE )=26.037 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1564.794 E(kin)=750.519 temperature=936.005 | | Etotal =814.275 grad(E)=64.955 E(BOND)=272.890 E(ANGL)=390.252 | | E(IMPR)=84.924 E(VDW )=19.107 E(CDIH)=33.620 E(NOE )=13.483 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1575.647 E(kin)=788.178 temperature=982.972 | | Etotal =787.469 grad(E)=63.964 E(BOND)=227.941 E(ANGL)=404.511 | | E(IMPR)=80.856 E(VDW )=20.319 E(CDIH)=35.155 E(NOE )=18.688 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1567.550 E(kin)=756.848 temperature=943.899 | | Etotal =810.702 grad(E)=66.304 E(BOND)=277.239 E(ANGL)=394.575 | | E(IMPR)=70.999 E(VDW )=21.992 E(CDIH)=32.263 E(NOE )=13.633 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1560.554 E(kin)=824.343 temperature=1028.074 | | Etotal =736.211 grad(E)=59.497 E(BOND)=233.699 E(ANGL)=354.799 | | E(IMPR)=68.029 E(VDW )=24.344 E(CDIH)=40.083 E(NOE )=15.258 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1564.457 E(kin)=776.588 temperature=968.518 | | Etotal =787.869 grad(E)=65.425 E(BOND)=267.814 E(ANGL)=366.531 | | E(IMPR)=72.785 E(VDW )=27.703 E(CDIH)=35.844 E(NOE )=17.191 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1598.112 E(kin)=832.979 temperature=1038.845 | | Etotal =765.134 grad(E)=63.460 E(BOND)=251.822 E(ANGL)=354.316 | | E(IMPR)=86.691 E(VDW )=32.951 E(CDIH)=29.286 E(NOE )=10.067 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1612.147 E(kin)=773.077 temperature=964.139 | | Etotal =839.069 grad(E)=64.666 E(BOND)=249.085 E(ANGL)=401.750 | | E(IMPR)=89.042 E(VDW )=35.576 E(CDIH)=38.164 E(NOE )=25.452 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1598.428 E(kin)=801.716 temperature=999.856 | | Etotal =796.712 grad(E)=64.769 E(BOND)=245.305 E(ANGL)=371.125 | | E(IMPR)=79.208 E(VDW )=34.314 E(CDIH)=34.753 E(NOE )=32.008 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1600.602 E(kin)=787.467 temperature=982.086 | | Etotal =813.134 grad(E)=62.776 E(BOND)=261.809 E(ANGL)=372.733 | | E(IMPR)=89.215 E(VDW )=31.791 E(CDIH)=31.559 E(NOE )=26.027 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1599.349 E(kin)=788.406 temperature=983.257 | | Etotal =810.943 grad(E)=64.112 E(BOND)=252.472 E(ANGL)=412.065 | | E(IMPR)=75.526 E(VDW )=29.050 E(CDIH)=23.437 E(NOE )=18.393 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1577.877 E(kin)=803.133 temperature=1001.624 | | Etotal =774.743 grad(E)=62.784 E(BOND)=247.789 E(ANGL)=357.229 | | E(IMPR)=91.546 E(VDW )=27.170 E(CDIH)=27.475 E(NOE )=23.534 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1563.257 E(kin)=763.204 temperature=951.826 | | Etotal =800.052 grad(E)=64.103 E(BOND)=271.601 E(ANGL)=389.827 | | E(IMPR)=65.099 E(VDW )=26.595 E(CDIH)=25.847 E(NOE )=21.083 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1557.754 E(kin)=825.186 temperature=1029.127 | | Etotal =732.568 grad(E)=61.760 E(BOND)=235.607 E(ANGL)=349.613 | | E(IMPR)=75.895 E(VDW )=25.466 E(CDIH)=23.679 E(NOE )=22.308 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1547.745 E(kin)=778.856 temperature=971.346 | | Etotal =768.889 grad(E)=63.196 E(BOND)=220.674 E(ANGL)=416.695 | | E(IMPR)=58.883 E(VDW )=25.344 E(CDIH)=27.924 E(NOE )=19.369 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1564.268 E(kin)=812.196 temperature=1012.926 | | Etotal =752.071 grad(E)=61.805 E(BOND)=250.181 E(ANGL)=361.033 | | E(IMPR)=82.778 E(VDW )=24.464 E(CDIH)=26.285 E(NOE )=7.330 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1568.852 E(kin)=821.014 temperature=1023.924 | | Etotal =747.837 grad(E)=61.748 E(BOND)=237.827 E(ANGL)=341.859 | | E(IMPR)=97.616 E(VDW )=24.121 E(CDIH)=30.223 E(NOE )=16.192 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1568.716 E(kin)=829.299 temperature=1034.256 | | Etotal =739.417 grad(E)=61.076 E(BOND)=259.361 E(ANGL)=344.741 | | E(IMPR)=72.023 E(VDW )=21.510 E(CDIH)=21.701 E(NOE )=20.081 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1551.401 E(kin)=799.331 temperature=996.881 | | Etotal =752.071 grad(E)=59.952 E(BOND)=215.225 E(ANGL)=398.150 | | E(IMPR)=80.171 E(VDW )=19.948 E(CDIH)=19.654 E(NOE )=18.923 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1516.074 E(kin)=787.613 temperature=982.267 | | Etotal =728.461 grad(E)=61.892 E(BOND)=218.306 E(ANGL)=364.016 | | E(IMPR)=86.803 E(VDW )=17.603 E(CDIH)=21.608 E(NOE )=20.125 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1527.632 E(kin)=744.507 temperature=928.508 | | Etotal =783.125 grad(E)=64.012 E(BOND)=260.074 E(ANGL)=372.246 | | E(IMPR)=86.557 E(VDW )=17.902 E(CDIH)=30.787 E(NOE )=15.560 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1549.384 E(kin)=808.454 temperature=1008.259 | | Etotal =740.931 grad(E)=60.708 E(BOND)=210.666 E(ANGL)=369.120 | | E(IMPR)=97.128 E(VDW )=17.110 E(CDIH)=20.747 E(NOE )=26.159 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1536.817 E(kin)=800.291 temperature=998.079 | | Etotal =736.526 grad(E)=59.497 E(BOND)=217.892 E(ANGL)=377.216 | | E(IMPR)=83.876 E(VDW )=16.447 E(CDIH)=24.150 E(NOE )=16.945 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1558.009 E(kin)=789.964 temperature=985.199 | | Etotal =768.045 grad(E)=62.525 E(BOND)=249.312 E(ANGL)=376.826 | | E(IMPR)=78.442 E(VDW )=15.423 E(CDIH)=27.918 E(NOE )=20.125 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1528.574 E(kin)=792.130 temperature=987.900 | | Etotal =736.444 grad(E)=58.753 E(BOND)=228.531 E(ANGL)=356.329 | | E(IMPR)=96.917 E(VDW )=13.594 E(CDIH)=30.815 E(NOE )=10.258 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1543.998 E(kin)=810.793 temperature=1011.177 | | Etotal =733.205 grad(E)=61.719 E(BOND)=257.605 E(ANGL)=338.105 | | E(IMPR)=75.475 E(VDW )=13.041 E(CDIH)=36.136 E(NOE )=12.843 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1581.611 E(kin)=830.815 temperature=1036.146 | | Etotal =750.797 grad(E)=61.122 E(BOND)=235.002 E(ANGL)=361.048 | | E(IMPR)=80.855 E(VDW )=13.432 E(CDIH)=49.129 E(NOE )=11.331 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1550.655 E(kin)=804.368 temperature=1003.164 | | Etotal =746.287 grad(E)=61.015 E(BOND)=273.428 E(ANGL)=328.287 | | E(IMPR)=69.819 E(VDW )=14.267 E(CDIH)=43.093 E(NOE )=17.393 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1546.219 E(kin)=794.347 temperature=990.666 | | Etotal =751.872 grad(E)=59.734 E(BOND)=238.195 E(ANGL)=371.404 | | E(IMPR)=80.068 E(VDW )=14.845 E(CDIH)=34.504 E(NOE )=12.856 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1561.333 E(kin)=814.695 temperature=1016.042 | | Etotal =746.638 grad(E)=60.368 E(BOND)=229.792 E(ANGL)=385.528 | | E(IMPR)=64.433 E(VDW )=16.682 E(CDIH)=33.818 E(NOE )=16.386 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1580.608 E(kin)=821.053 temperature=1023.972 | | Etotal =759.555 grad(E)=61.071 E(BOND)=239.259 E(ANGL)=342.200 | | E(IMPR)=90.313 E(VDW )=17.654 E(CDIH)=41.583 E(NOE )=28.546 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1601.720 E(kin)=805.694 temperature=1004.817 | | Etotal =796.026 grad(E)=61.979 E(BOND)=237.316 E(ANGL)=393.510 | | E(IMPR)=74.328 E(VDW )=18.700 E(CDIH)=45.375 E(NOE )=26.797 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1583.491 E(kin)=834.395 temperature=1040.612 | | Etotal =749.095 grad(E)=61.328 E(BOND)=263.340 E(ANGL)=348.836 | | E(IMPR)=56.151 E(VDW )=19.314 E(CDIH)=35.633 E(NOE )=25.822 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1579.405 E(kin)=825.791 temperature=1029.881 | | Etotal =753.614 grad(E)=62.776 E(BOND)=235.075 E(ANGL)=357.254 | | E(IMPR)=92.837 E(VDW )=21.610 E(CDIH)=32.416 E(NOE )=14.421 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1600.810 E(kin)=789.991 temperature=985.233 | | Etotal =810.819 grad(E)=63.591 E(BOND)=260.265 E(ANGL)=371.522 | | E(IMPR)=99.504 E(VDW )=24.666 E(CDIH)=35.322 E(NOE )=19.541 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1623.534 E(kin)=831.490 temperature=1036.988 | | Etotal =792.044 grad(E)=62.213 E(BOND)=274.383 E(ANGL)=344.234 | | E(IMPR)=88.610 E(VDW )=26.129 E(CDIH)=44.950 E(NOE )=13.739 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1605.141 E(kin)=816.089 temperature=1017.781 | | Etotal =789.053 grad(E)=62.815 E(BOND)=251.373 E(ANGL)=365.457 | | E(IMPR)=73.299 E(VDW )=24.934 E(CDIH)=54.521 E(NOE )=19.469 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1623.302 E(kin)=790.367 temperature=985.702 | | Etotal =832.935 grad(E)=62.665 E(BOND)=254.975 E(ANGL)=387.288 | | E(IMPR)=91.657 E(VDW )=22.444 E(CDIH)=60.912 E(NOE )=15.659 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1634.086 E(kin)=815.271 temperature=1016.761 | | Etotal =818.815 grad(E)=62.997 E(BOND)=247.736 E(ANGL)=372.578 | | E(IMPR)=77.630 E(VDW )=19.368 E(CDIH)=67.378 E(NOE )=34.124 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1603.775 E(kin)=805.444 temperature=1004.505 | | Etotal =798.330 grad(E)=63.632 E(BOND)=252.257 E(ANGL)=385.944 | | E(IMPR)=77.519 E(VDW )=18.169 E(CDIH)=46.610 E(NOE )=17.831 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1585.644 E(kin)=817.668 temperature=1019.751 | | Etotal =767.976 grad(E)=63.378 E(BOND)=238.013 E(ANGL)=368.705 | | E(IMPR)=80.588 E(VDW )=16.583 E(CDIH)=40.702 E(NOE )=23.385 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1592.640 E(kin)=826.960 temperature=1031.338 | | Etotal =765.680 grad(E)=62.006 E(BOND)=229.409 E(ANGL)=369.738 | | E(IMPR)=87.504 E(VDW )=15.355 E(CDIH)=37.365 E(NOE )=26.310 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1553.929 E(kin)=779.345 temperature=971.957 | | Etotal =774.583 grad(E)=65.637 E(BOND)=297.120 E(ANGL)=335.745 | | E(IMPR)=79.601 E(VDW )=14.933 E(CDIH)=34.344 E(NOE )=12.840 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1569.061 E(kin)=823.609 temperature=1027.159 | | Etotal =745.452 grad(E)=61.229 E(BOND)=242.933 E(ANGL)=357.249 | | E(IMPR)=72.050 E(VDW )=14.769 E(CDIH)=34.625 E(NOE )=23.826 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1548.451 E(kin)=818.749 temperature=1021.098 | | Etotal =729.702 grad(E)=62.854 E(BOND)=236.195 E(ANGL)=357.858 | | E(IMPR)=75.377 E(VDW )=13.497 E(CDIH)=33.373 E(NOE )=13.403 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1563.676 E(kin)=846.519 temperature=1055.732 | | Etotal =717.157 grad(E)=61.387 E(BOND)=226.201 E(ANGL)=358.916 | | E(IMPR)=71.488 E(VDW )=14.352 E(CDIH)=27.393 E(NOE )=18.808 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1540.829 E(kin)=808.288 temperature=1008.052 | | Etotal =732.541 grad(E)=61.387 E(BOND)=252.469 E(ANGL)=350.488 | | E(IMPR)=64.237 E(VDW )=15.656 E(CDIH)=25.701 E(NOE )=23.990 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1543.439 E(kin)=819.288 temperature=1021.770 | | Etotal =724.152 grad(E)=61.653 E(BOND)=257.289 E(ANGL)=338.833 | | E(IMPR)=65.582 E(VDW )=15.389 E(CDIH)=36.067 E(NOE )=10.991 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1550.656 E(kin)=800.036 temperature=997.761 | | Etotal =750.620 grad(E)=62.985 E(BOND)=256.675 E(ANGL)=382.385 | | E(IMPR)=59.449 E(VDW )=16.378 E(CDIH)=29.150 E(NOE )=6.583 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1539.260 E(kin)=848.720 temperature=1058.477 | | Etotal =690.540 grad(E)=60.105 E(BOND)=227.476 E(ANGL)=341.556 | | E(IMPR)=65.597 E(VDW )=17.296 E(CDIH)=26.876 E(NOE )=11.740 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1557.246 E(kin)=808.128 temperature=1007.853 | | Etotal =749.118 grad(E)=63.663 E(BOND)=263.571 E(ANGL)=343.576 | | E(IMPR)=78.672 E(VDW )=16.867 E(CDIH)=21.965 E(NOE )=24.467 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1545.318 E(kin)=820.642 temperature=1023.459 | | Etotal =724.676 grad(E)=59.879 E(BOND)=261.600 E(ANGL)=330.084 | | E(IMPR)=74.918 E(VDW )=17.223 E(CDIH)=23.048 E(NOE )=17.802 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1567.082 E(kin)=829.813 temperature=1034.897 | | Etotal =737.269 grad(E)=64.208 E(BOND)=233.346 E(ANGL)=372.710 | | E(IMPR)=68.688 E(VDW )=16.977 E(CDIH)=32.173 E(NOE )=13.375 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1576.044 E(kin)=803.455 temperature=1002.025 | | Etotal =772.589 grad(E)=65.241 E(BOND)=247.474 E(ANGL)=393.196 | | E(IMPR)=61.722 E(VDW )=16.529 E(CDIH)=34.073 E(NOE )=19.595 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1570.758 E(kin)=803.168 temperature=1001.667 | | Etotal =767.589 grad(E)=64.065 E(BOND)=241.163 E(ANGL)=363.483 | | E(IMPR)=106.320 E(VDW )=16.923 E(CDIH)=21.263 E(NOE )=18.437 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1574.028 E(kin)=817.990 temperature=1020.152 | | Etotal =756.038 grad(E)=65.129 E(BOND)=260.920 E(ANGL)=366.510 | | E(IMPR)=67.219 E(VDW )=18.013 E(CDIH)=22.858 E(NOE )=20.519 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1559.087 E(kin)=782.094 temperature=975.384 | | Etotal =776.993 grad(E)=64.227 E(BOND)=282.127 E(ANGL)=358.680 | | E(IMPR)=70.019 E(VDW )=20.102 E(CDIH)=30.822 E(NOE )=15.244 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1601.989 E(kin)=774.131 temperature=965.454 | | Etotal =827.858 grad(E)=67.455 E(BOND)=293.537 E(ANGL)=377.286 | | E(IMPR)=80.990 E(VDW )=20.815 E(CDIH)=41.051 E(NOE )=14.178 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1597.584 E(kin)=817.334 temperature=1019.334 | | Etotal =780.250 grad(E)=65.501 E(BOND)=265.200 E(ANGL)=362.328 | | E(IMPR)=89.547 E(VDW )=20.947 E(CDIH)=33.657 E(NOE )=8.571 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1563.950 E(kin)=821.116 temperature=1024.050 | | Etotal =742.834 grad(E)=64.759 E(BOND)=267.829 E(ANGL)=333.878 | | E(IMPR)=73.438 E(VDW )=20.817 E(CDIH)=37.673 E(NOE )=9.200 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1557.231 E(kin)=814.482 temperature=1015.777 | | Etotal =742.749 grad(E)=62.425 E(BOND)=242.053 E(ANGL)=336.086 | | E(IMPR)=85.294 E(VDW )=22.152 E(CDIH)=27.447 E(NOE )=29.716 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1590.729 E(kin)=866.788 temperature=1081.010 | | Etotal =723.941 grad(E)=60.537 E(BOND)=220.580 E(ANGL)=376.290 | | E(IMPR)=53.747 E(VDW )=23.359 E(CDIH)=33.345 E(NOE )=16.620 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1591.624 E(kin)=791.440 temperature=987.040 | | Etotal =800.184 grad(E)=66.648 E(BOND)=275.092 E(ANGL)=385.930 | | E(IMPR)=62.728 E(VDW )=24.579 E(CDIH)=40.507 E(NOE )=11.348 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1603.601 E(kin)=790.894 temperature=986.359 | | Etotal =812.707 grad(E)=65.120 E(BOND)=267.547 E(ANGL)=395.356 | | E(IMPR)=72.758 E(VDW )=23.819 E(CDIH)=43.081 E(NOE )=10.146 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1590.782 E(kin)=814.959 temperature=1016.372 | | Etotal =775.823 grad(E)=65.865 E(BOND)=251.081 E(ANGL)=382.739 | | E(IMPR)=64.030 E(VDW )=24.364 E(CDIH)=44.333 E(NOE )=9.275 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1608.903 E(kin)=790.077 temperature=985.340 | | Etotal =818.826 grad(E)=65.372 E(BOND)=280.239 E(ANGL)=389.147 | | E(IMPR)=74.267 E(VDW )=24.936 E(CDIH)=39.172 E(NOE )=11.065 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1627.814 E(kin)=841.046 temperature=1048.906 | | Etotal =786.768 grad(E)=63.685 E(BOND)=307.171 E(ANGL)=305.549 | | E(IMPR)=77.791 E(VDW )=25.042 E(CDIH)=42.964 E(NOE )=28.251 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1649.494 E(kin)=759.199 temperature=946.830 | | Etotal =890.295 grad(E)=69.476 E(BOND)=275.909 E(ANGL)=413.606 | | E(IMPR)=96.608 E(VDW )=26.612 E(CDIH)=50.735 E(NOE )=26.825 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1628.749 E(kin)=811.246 temperature=1011.742 | | Etotal =817.503 grad(E)=67.080 E(BOND)=261.081 E(ANGL)=395.179 | | E(IMPR)=82.399 E(VDW )=23.959 E(CDIH)=42.988 E(NOE )=11.897 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1600.833 E(kin)=776.889 temperature=968.893 | | Etotal =823.945 grad(E)=66.485 E(BOND)=286.942 E(ANGL)=357.359 | | E(IMPR)=100.829 E(VDW )=20.712 E(CDIH)=39.862 E(NOE )=18.239 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1592.650 E(kin)=808.535 temperature=1008.361 | | Etotal =784.114 grad(E)=63.312 E(BOND)=252.500 E(ANGL)=347.681 | | E(IMPR)=100.550 E(VDW )=19.807 E(CDIH)=38.396 E(NOE )=25.181 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1611.835 E(kin)=827.618 temperature=1032.159 | | Etotal =784.217 grad(E)=64.469 E(BOND)=255.684 E(ANGL)=364.632 | | E(IMPR)=88.408 E(VDW )=19.450 E(CDIH)=36.344 E(NOE )=19.699 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1609.095 E(kin)=812.646 temperature=1013.487 | | Etotal =796.449 grad(E)=65.028 E(BOND)=261.940 E(ANGL)=392.993 | | E(IMPR)=67.694 E(VDW )=18.080 E(CDIH)=36.474 E(NOE )=19.266 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1588.788 E(kin)=782.956 temperature=976.460 | | Etotal =805.832 grad(E)=67.344 E(BOND)=296.304 E(ANGL)=360.550 | | E(IMPR)=80.580 E(VDW )=16.980 E(CDIH)=38.066 E(NOE )=13.351 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1613.916 E(kin)=794.702 temperature=991.109 | | Etotal =819.214 grad(E)=66.570 E(BOND)=284.685 E(ANGL)=385.584 | | E(IMPR)=79.457 E(VDW )=17.074 E(CDIH)=47.006 E(NOE )=5.408 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1613.664 E(kin)=808.214 temperature=1007.960 | | Etotal =805.450 grad(E)=65.963 E(BOND)=283.700 E(ANGL)=366.898 | | E(IMPR)=76.779 E(VDW )=18.387 E(CDIH)=41.867 E(NOE )=17.819 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1601.351 E(kin)=802.412 temperature=1000.724 | | Etotal =798.939 grad(E)=64.650 E(BOND)=269.375 E(ANGL)=387.583 | | E(IMPR)=67.626 E(VDW )=19.467 E(CDIH)=39.099 E(NOE )=15.790 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1611.157 E(kin)=794.577 temperature=990.953 | | Etotal =816.580 grad(E)=66.681 E(BOND)=238.161 E(ANGL)=423.147 | | E(IMPR)=88.333 E(VDW )=20.180 E(CDIH)=29.210 E(NOE )=17.549 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1581.272 E(kin)=779.470 temperature=972.112 | | Etotal =801.802 grad(E)=67.468 E(BOND)=297.258 E(ANGL)=353.705 | | E(IMPR)=76.796 E(VDW )=23.033 E(CDIH)=26.368 E(NOE )=24.642 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1611.280 E(kin)=837.241 temperature=1044.161 | | Etotal =774.038 grad(E)=65.916 E(BOND)=273.457 E(ANGL)=350.638 | | E(IMPR)=74.245 E(VDW )=24.376 E(CDIH)=30.706 E(NOE )=20.615 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1616.066 E(kin)=812.657 temperature=1013.501 | | Etotal =803.408 grad(E)=65.175 E(BOND)=238.861 E(ANGL)=397.486 | | E(IMPR)=81.453 E(VDW )=21.701 E(CDIH)=42.855 E(NOE )=21.052 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1608.407 E(kin)=809.273 temperature=1009.280 | | Etotal =799.134 grad(E)=63.914 E(BOND)=266.052 E(ANGL)=373.426 | | E(IMPR)=83.894 E(VDW )=19.724 E(CDIH)=45.144 E(NOE )=10.895 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1611.395 E(kin)=787.423 temperature=982.031 | | Etotal =823.972 grad(E)=66.516 E(BOND)=282.790 E(ANGL)=353.943 | | E(IMPR)=103.947 E(VDW )=17.821 E(CDIH)=37.416 E(NOE )=28.055 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1571.240 E(kin)=842.279 temperature=1050.443 | | Etotal =728.961 grad(E)=63.423 E(BOND)=244.637 E(ANGL)=342.062 | | E(IMPR)=77.361 E(VDW )=17.211 E(CDIH)=28.704 E(NOE )=18.985 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1618.842 E(kin)=803.715 temperature=1002.349 | | Etotal =815.126 grad(E)=68.383 E(BOND)=333.122 E(ANGL)=350.743 | | E(IMPR)=57.820 E(VDW )=17.047 E(CDIH)=35.128 E(NOE )=21.267 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1592.682 E(kin)=833.513 temperature=1039.511 | | Etotal =759.169 grad(E)=66.692 E(BOND)=259.794 E(ANGL)=357.735 | | E(IMPR)=72.494 E(VDW )=17.384 E(CDIH)=37.136 E(NOE )=14.625 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1603.658 E(kin)=830.376 temperature=1035.599 | | Etotal =773.282 grad(E)=64.279 E(BOND)=264.088 E(ANGL)=357.408 | | E(IMPR)=87.197 E(VDW )=16.214 E(CDIH)=38.679 E(NOE )=9.694 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1601.220 E(kin)=806.378 temperature=1005.670 | | Etotal =794.843 grad(E)=65.902 E(BOND)=274.670 E(ANGL)=372.793 | | E(IMPR)=74.210 E(VDW )=15.992 E(CDIH)=38.632 E(NOE )=18.545 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1618.656 E(kin)=827.468 temperature=1031.972 | | Etotal =791.188 grad(E)=66.391 E(BOND)=287.663 E(ANGL)=346.113 | | E(IMPR)=77.870 E(VDW )=14.888 E(CDIH)=42.761 E(NOE )=21.892 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1577.988 E(kin)=780.698 temperature=973.644 | | Etotal =797.289 grad(E)=65.675 E(BOND)=284.233 E(ANGL)=366.130 | | E(IMPR)=84.669 E(VDW )=13.948 E(CDIH)=35.770 E(NOE )=12.539 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1606.804 E(kin)=773.529 temperature=964.703 | | Etotal =833.275 grad(E)=68.611 E(BOND)=289.398 E(ANGL)=396.213 | | E(IMPR)=74.466 E(VDW )=14.733 E(CDIH)=39.724 E(NOE )=18.741 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1603.086 E(kin)=819.330 temperature=1021.823 | | Etotal =783.756 grad(E)=65.901 E(BOND)=265.724 E(ANGL)=385.067 | | E(IMPR)=68.234 E(VDW )=15.180 E(CDIH)=35.248 E(NOE )=14.304 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1587.383 E(kin)=795.593 temperature=992.219 | | Etotal =791.790 grad(E)=64.833 E(BOND)=261.653 E(ANGL)=381.708 | | E(IMPR)=73.788 E(VDW )=15.157 E(CDIH)=33.105 E(NOE )=26.380 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1596.878 E(kin)=863.709 temperature=1077.170 | | Etotal =733.169 grad(E)=63.096 E(BOND)=236.994 E(ANGL)=369.982 | | E(IMPR)=62.518 E(VDW )=14.793 E(CDIH)=37.955 E(NOE )=10.927 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1596.567 E(kin)=787.476 temperature=982.097 | | Etotal =809.090 grad(E)=64.335 E(BOND)=266.943 E(ANGL)=390.222 | | E(IMPR)=73.530 E(VDW )=15.085 E(CDIH)=46.139 E(NOE )=17.171 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1592.380 E(kin)=779.194 temperature=971.767 | | Etotal =813.186 grad(E)=63.522 E(BOND)=237.407 E(ANGL)=420.772 | | E(IMPR)=70.098 E(VDW )=14.307 E(CDIH)=49.610 E(NOE )=20.993 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1626.693 E(kin)=804.708 temperature=1003.587 | | Etotal =821.985 grad(E)=66.946 E(BOND)=264.936 E(ANGL)=361.532 | | E(IMPR)=104.407 E(VDW )=14.265 E(CDIH)=40.836 E(NOE )=36.009 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1620.357 E(kin)=778.231 temperature=970.567 | | Etotal =842.125 grad(E)=65.502 E(BOND)=260.819 E(ANGL)=438.920 | | E(IMPR)=71.922 E(VDW )=14.914 E(CDIH)=42.878 E(NOE )=12.672 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1612.134 E(kin)=824.828 temperature=1028.680 | | Etotal =787.306 grad(E)=65.538 E(BOND)=261.797 E(ANGL)=378.448 | | E(IMPR)=73.863 E(VDW )=14.981 E(CDIH)=40.479 E(NOE )=17.738 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1596.146 E(kin)=778.600 temperature=971.027 | | Etotal =817.546 grad(E)=66.706 E(BOND)=267.240 E(ANGL)=410.577 | | E(IMPR)=75.461 E(VDW )=17.297 E(CDIH)=35.519 E(NOE )=11.452 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1599.732 E(kin)=818.739 temperature=1021.087 | | Etotal =780.993 grad(E)=64.315 E(BOND)=272.611 E(ANGL)=362.199 | | E(IMPR)=77.427 E(VDW )=19.190 E(CDIH)=34.292 E(NOE )=15.274 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1593.028 E(kin)=775.796 temperature=967.530 | | Etotal =817.232 grad(E)=63.998 E(BOND)=274.547 E(ANGL)=397.247 | | E(IMPR)=78.817 E(VDW )=18.653 E(CDIH)=37.221 E(NOE )=10.747 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1606.318 E(kin)=827.023 temperature=1031.417 | | Etotal =779.295 grad(E)=64.965 E(BOND)=263.583 E(ANGL)=388.208 | | E(IMPR)=63.146 E(VDW )=18.440 E(CDIH)=35.381 E(NOE )=10.537 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1601.390 E(kin)=830.163 temperature=1035.334 | | Etotal =771.227 grad(E)=66.392 E(BOND)=263.979 E(ANGL)=370.833 | | E(IMPR)=73.873 E(VDW )=19.402 E(CDIH)=34.620 E(NOE )=8.519 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1620.358 E(kin)=830.041 temperature=1035.181 | | Etotal =790.317 grad(E)=62.768 E(BOND)=253.766 E(ANGL)=364.848 | | E(IMPR)=95.424 E(VDW )=20.096 E(CDIH)=32.885 E(NOE )=23.298 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1596.878 E(kin)=787.057 temperature=981.574 | | Etotal =809.822 grad(E)=66.496 E(BOND)=272.505 E(ANGL)=390.420 | | E(IMPR)=75.805 E(VDW )=19.997 E(CDIH)=43.114 E(NOE )=7.982 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1595.670 E(kin)=810.786 temperature=1011.167 | | Etotal =784.884 grad(E)=64.980 E(BOND)=245.932 E(ANGL)=373.994 | | E(IMPR)=88.816 E(VDW )=18.876 E(CDIH)=44.522 E(NOE )=12.745 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1601.370 E(kin)=819.580 temperature=1022.135 | | Etotal =781.789 grad(E)=61.654 E(BOND)=213.670 E(ANGL)=408.706 | | E(IMPR)=93.480 E(VDW )=17.045 E(CDIH)=38.621 E(NOE )=10.267 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1593.409 E(kin)=826.647 temperature=1030.949 | | Etotal =766.761 grad(E)=63.119 E(BOND)=245.349 E(ANGL)=365.061 | | E(IMPR)=90.452 E(VDW )=15.974 E(CDIH)=32.854 E(NOE )=17.071 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1629.590 E(kin)=817.864 temperature=1019.994 | | Etotal =811.727 grad(E)=67.058 E(BOND)=287.117 E(ANGL)=367.790 | | E(IMPR)=85.958 E(VDW )=14.974 E(CDIH)=33.388 E(NOE )=22.501 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1621.111 E(kin)=836.459 temperature=1043.186 | | Etotal =784.652 grad(E)=64.456 E(BOND)=259.953 E(ANGL)=361.435 | | E(IMPR)=95.161 E(VDW )=15.641 E(CDIH)=36.435 E(NOE )=16.026 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1633.851 E(kin)=753.421 temperature=939.624 | | Etotal =880.431 grad(E)=70.442 E(BOND)=300.979 E(ANGL)=410.058 | | E(IMPR)=88.677 E(VDW )=18.862 E(CDIH)=36.270 E(NOE )=25.584 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1627.159 E(kin)=835.591 temperature=1042.103 | | Etotal =791.568 grad(E)=65.100 E(BOND)=265.769 E(ANGL)=356.393 | | E(IMPR)=98.330 E(VDW )=18.076 E(CDIH)=36.765 E(NOE )=16.235 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1609.828 E(kin)=788.073 temperature=982.841 | | Etotal =821.755 grad(E)=69.116 E(BOND)=318.374 E(ANGL)=358.710 | | E(IMPR)=72.698 E(VDW )=17.996 E(CDIH)=30.628 E(NOE )=23.349 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1636.004 E(kin)=800.510 temperature=998.352 | | Etotal =835.494 grad(E)=70.325 E(BOND)=271.245 E(ANGL)=397.919 | | E(IMPR)=94.675 E(VDW )=19.022 E(CDIH)=33.489 E(NOE )=19.144 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1625.591 E(kin)=836.301 temperature=1042.989 | | Etotal =789.290 grad(E)=66.313 E(BOND)=262.842 E(ANGL)=376.754 | | E(IMPR)=81.669 E(VDW )=20.238 E(CDIH)=32.276 E(NOE )=15.511 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1633.031 E(kin)=804.336 temperature=1003.124 | | Etotal =828.695 grad(E)=68.070 E(BOND)=295.256 E(ANGL)=395.466 | | E(IMPR)=80.725 E(VDW )=20.563 E(CDIH)=27.482 E(NOE )=9.203 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1613.096 E(kin)=777.077 temperature=969.128 | | Etotal =836.019 grad(E)=72.360 E(BOND)=270.796 E(ANGL)=429.064 | | E(IMPR)=64.338 E(VDW )=20.063 E(CDIH)=35.150 E(NOE )=16.608 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1613.734 E(kin)=769.776 temperature=960.022 | | Etotal =843.958 grad(E)=71.184 E(BOND)=310.247 E(ANGL)=377.403 | | E(IMPR)=84.484 E(VDW )=19.789 E(CDIH)=40.593 E(NOE )=11.443 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1609.182 E(kin)=810.452 temperature=1010.751 | | Etotal =798.731 grad(E)=67.822 E(BOND)=304.570 E(ANGL)=348.808 | | E(IMPR)=70.531 E(VDW )=18.885 E(CDIH)=29.668 E(NOE )=26.269 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1614.159 E(kin)=767.605 temperature=957.315 | | Etotal =846.553 grad(E)=71.661 E(BOND)=303.043 E(ANGL)=389.172 | | E(IMPR)=83.704 E(VDW )=18.229 E(CDIH)=29.554 E(NOE )=22.851 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1635.624 E(kin)=793.221 temperature=989.261 | | Etotal =842.403 grad(E)=71.281 E(BOND)=324.501 E(ANGL)=368.502 | | E(IMPR)=73.388 E(VDW )=17.948 E(CDIH)=30.273 E(NOE )=27.790 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1589.574 E(kin)=801.108 temperature=999.097 | | Etotal =788.467 grad(E)=68.231 E(BOND)=256.279 E(ANGL)=399.435 | | E(IMPR)=62.102 E(VDW )=18.104 E(CDIH)=28.038 E(NOE )=24.509 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1594.007 E(kin)=779.824 temperature=972.553 | | Etotal =814.184 grad(E)=68.393 E(BOND)=278.015 E(ANGL)=388.903 | | E(IMPR)=78.966 E(VDW )=19.893 E(CDIH)=37.590 E(NOE )=10.817 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1594.183 E(kin)=808.497 temperature=1008.313 | | Etotal =785.686 grad(E)=67.747 E(BOND)=273.561 E(ANGL)=370.436 | | E(IMPR)=67.219 E(VDW )=19.912 E(CDIH)=39.543 E(NOE )=15.013 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1590.930 E(kin)=750.530 temperature=936.020 | | Etotal =840.400 grad(E)=69.275 E(BOND)=293.597 E(ANGL)=389.714 | | E(IMPR)=92.134 E(VDW )=16.687 E(CDIH)=35.992 E(NOE )=12.276 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1611.536 E(kin)=775.450 temperature=967.099 | | Etotal =836.085 grad(E)=70.550 E(BOND)=287.044 E(ANGL)=399.598 | | E(IMPR)=71.899 E(VDW )=15.145 E(CDIH)=45.056 E(NOE )=17.343 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1605.726 E(kin)=802.880 temperature=1001.308 | | Etotal =802.845 grad(E)=67.752 E(BOND)=292.841 E(ANGL)=352.306 | | E(IMPR)=88.217 E(VDW )=14.582 E(CDIH)=41.822 E(NOE )=13.078 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1599.313 E(kin)=806.348 temperature=1005.633 | | Etotal =792.965 grad(E)=65.366 E(BOND)=244.925 E(ANGL)=410.357 | | E(IMPR)=73.815 E(VDW )=15.369 E(CDIH)=36.026 E(NOE )=12.474 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1591.199 E(kin)=791.664 temperature=987.320 | | Etotal =799.535 grad(E)=66.957 E(BOND)=278.041 E(ANGL)=398.140 | | E(IMPR)=55.152 E(VDW )=16.748 E(CDIH)=35.310 E(NOE )=16.144 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1586.012 E(kin)=790.490 temperature=985.855 | | Etotal =795.522 grad(E)=68.729 E(BOND)=279.537 E(ANGL)=376.047 | | E(IMPR)=71.425 E(VDW )=17.288 E(CDIH)=34.758 E(NOE )=16.467 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2860.684 E(kin)=796.342 temperature=993.153 | | Etotal =2064.342 grad(E)=145.815 E(BOND)=299.075 E(ANGL)=876.331 | | E(IMPR)=821.909 E(VDW )=17.591 E(CDIH)=29.534 E(NOE )=19.902 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1843.079 E(kin)=866.401 temperature=1080.528 | | Etotal =976.678 grad(E)=96.116 E(BOND)=309.644 E(ANGL)=425.459 | | E(IMPR)=155.712 E(VDW )=15.513 E(CDIH)=36.251 E(NOE )=34.099 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1708.618 E(kin)=840.927 temperature=1048.758 | | Etotal =867.690 grad(E)=93.207 E(BOND)=250.878 E(ANGL)=393.988 | | E(IMPR)=151.230 E(VDW )=15.277 E(CDIH)=37.895 E(NOE )=18.422 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1697.137 E(kin)=785.041 temperature=979.060 | | Etotal =912.095 grad(E)=98.295 E(BOND)=254.727 E(ANGL)=399.095 | | E(IMPR)=191.807 E(VDW )=15.185 E(CDIH)=33.856 E(NOE )=17.426 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1717.967 E(kin)=832.474 temperature=1038.215 | | Etotal =885.494 grad(E)=95.335 E(BOND)=243.638 E(ANGL)=438.081 | | E(IMPR)=120.801 E(VDW )=15.410 E(CDIH)=46.666 E(NOE )=20.899 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1726.895 E(kin)=768.205 temperature=958.063 | | Etotal =958.690 grad(E)=101.852 E(BOND)=288.781 E(ANGL)=411.224 | | E(IMPR)=180.368 E(VDW )=15.343 E(CDIH)=44.666 E(NOE )=18.308 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1714.154 E(kin)=807.814 temperature=1007.461 | | Etotal =906.341 grad(E)=102.120 E(BOND)=283.948 E(ANGL)=417.545 | | E(IMPR)=148.819 E(VDW )=14.073 E(CDIH)=30.361 E(NOE )=11.594 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1679.324 E(kin)=808.159 temperature=1007.891 | | Etotal =871.165 grad(E)=96.660 E(BOND)=296.362 E(ANGL)=368.091 | | E(IMPR)=143.759 E(VDW )=15.552 E(CDIH)=32.812 E(NOE )=14.589 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1684.663 E(kin)=806.664 temperature=1006.026 | | Etotal =878.000 grad(E)=94.945 E(BOND)=289.734 E(ANGL)=365.831 | | E(IMPR)=147.217 E(VDW )=14.969 E(CDIH)=38.284 E(NOE )=21.964 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1711.592 E(kin)=847.146 temperature=1056.514 | | Etotal =864.446 grad(E)=93.719 E(BOND)=290.541 E(ANGL)=387.959 | | E(IMPR)=106.175 E(VDW )=15.745 E(CDIH)=39.889 E(NOE )=24.137 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1703.402 E(kin)=817.098 temperature=1019.040 | | Etotal =886.304 grad(E)=96.214 E(BOND)=279.150 E(ANGL)=418.821 | | E(IMPR)=131.921 E(VDW )=15.820 E(CDIH)=30.219 E(NOE )=10.374 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1674.650 E(kin)=801.117 temperature=999.109 | | Etotal =873.533 grad(E)=98.278 E(BOND)=286.703 E(ANGL)=417.621 | | E(IMPR)=103.436 E(VDW )=15.520 E(CDIH)=34.934 E(NOE )=15.319 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1706.829 E(kin)=829.045 temperature=1033.939 | | Etotal =877.783 grad(E)=95.591 E(BOND)=281.363 E(ANGL)=380.408 | | E(IMPR)=136.665 E(VDW )=15.510 E(CDIH)=47.211 E(NOE )=16.628 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1706.032 E(kin)=807.689 temperature=1007.305 | | Etotal =898.343 grad(E)=94.206 E(BOND)=254.205 E(ANGL)=445.950 | | E(IMPR)=127.005 E(VDW )=16.545 E(CDIH)=43.629 E(NOE )=11.010 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1706.532 E(kin)=776.700 temperature=968.657 | | Etotal =929.832 grad(E)=98.763 E(BOND)=322.413 E(ANGL)=415.424 | | E(IMPR)=127.838 E(VDW )=16.609 E(CDIH)=38.379 E(NOE )=9.169 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1709.825 E(kin)=832.123 temperature=1037.778 | | Etotal =877.702 grad(E)=96.803 E(BOND)=261.317 E(ANGL)=416.917 | | E(IMPR)=128.603 E(VDW )=15.823 E(CDIH)=39.744 E(NOE )=15.298 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1687.164 E(kin)=787.210 temperature=981.764 | | Etotal =899.954 grad(E)=99.103 E(BOND)=291.672 E(ANGL)=436.014 | | E(IMPR)=113.662 E(VDW )=15.011 E(CDIH)=33.827 E(NOE )=9.767 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1693.586 E(kin)=814.056 temperature=1015.246 | | Etotal =879.530 grad(E)=94.939 E(BOND)=278.085 E(ANGL)=397.705 | | E(IMPR)=128.520 E(VDW )=14.944 E(CDIH)=41.047 E(NOE )=19.229 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1681.357 E(kin)=833.962 temperature=1040.071 | | Etotal =847.396 grad(E)=92.614 E(BOND)=292.749 E(ANGL)=357.151 | | E(IMPR)=123.875 E(VDW )=13.902 E(CDIH)=38.347 E(NOE )=21.372 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1706.462 E(kin)=777.908 temperature=970.164 | | Etotal =928.553 grad(E)=95.966 E(BOND)=330.202 E(ANGL)=410.461 | | E(IMPR)=119.312 E(VDW )=12.891 E(CDIH)=39.506 E(NOE )=16.182 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1707.578 E(kin)=804.091 temperature=1002.818 | | Etotal =903.487 grad(E)=98.618 E(BOND)=287.103 E(ANGL)=417.342 | | E(IMPR)=123.790 E(VDW )=13.337 E(CDIH)=42.476 E(NOE )=19.440 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1697.939 E(kin)=780.957 temperature=973.966 | | Etotal =916.982 grad(E)=97.610 E(BOND)=318.670 E(ANGL)=412.397 | | E(IMPR)=117.047 E(VDW )=14.610 E(CDIH)=44.443 E(NOE )=9.814 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1713.356 E(kin)=816.456 temperature=1018.239 | | Etotal =896.900 grad(E)=96.090 E(BOND)=286.927 E(ANGL)=418.049 | | E(IMPR)=111.997 E(VDW )=13.719 E(CDIH)=47.379 E(NOE )=18.829 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1726.237 E(kin)=824.773 temperature=1028.611 | | Etotal =901.464 grad(E)=97.700 E(BOND)=309.297 E(ANGL)=394.712 | | E(IMPR)=113.663 E(VDW )=14.678 E(CDIH)=43.131 E(NOE )=25.983 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1705.131 E(kin)=788.619 temperature=983.522 | | Etotal =916.512 grad(E)=95.183 E(BOND)=287.499 E(ANGL)=423.205 | | E(IMPR)=131.431 E(VDW )=14.545 E(CDIH)=43.271 E(NOE )=16.561 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1706.878 E(kin)=798.926 temperature=996.377 | | Etotal =907.952 grad(E)=96.909 E(BOND)=325.582 E(ANGL)=392.456 | | E(IMPR)=114.791 E(VDW )=13.864 E(CDIH)=44.528 E(NOE )=16.731 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1696.909 E(kin)=831.523 temperature=1037.029 | | Etotal =865.387 grad(E)=96.766 E(BOND)=278.038 E(ANGL)=380.791 | | E(IMPR)=128.980 E(VDW )=13.337 E(CDIH)=39.970 E(NOE )=24.270 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1698.620 E(kin)=774.399 temperature=965.788 | | Etotal =924.220 grad(E)=101.805 E(BOND)=325.266 E(ANGL)=389.589 | | E(IMPR)=128.221 E(VDW )=14.878 E(CDIH)=43.385 E(NOE )=22.882 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1711.313 E(kin)=786.705 temperature=981.135 | | Etotal =924.608 grad(E)=100.278 E(BOND)=276.353 E(ANGL)=417.629 | | E(IMPR)=152.467 E(VDW )=15.172 E(CDIH)=39.023 E(NOE )=23.963 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1704.782 E(kin)=788.004 temperature=982.754 | | Etotal =916.779 grad(E)=101.549 E(BOND)=308.806 E(ANGL)=366.955 | | E(IMPR)=168.035 E(VDW )=14.314 E(CDIH)=38.092 E(NOE )=20.577 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1711.931 E(kin)=791.462 temperature=987.067 | | Etotal =920.470 grad(E)=101.695 E(BOND)=271.293 E(ANGL)=427.810 | | E(IMPR)=144.021 E(VDW )=14.127 E(CDIH)=35.193 E(NOE )=28.025 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1706.274 E(kin)=745.256 temperature=929.442 | | Etotal =961.018 grad(E)=102.924 E(BOND)=324.227 E(ANGL)=412.340 | | E(IMPR)=154.464 E(VDW )=16.008 E(CDIH)=33.586 E(NOE )=20.393 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1689.137 E(kin)=819.785 temperature=1022.390 | | Etotal =869.352 grad(E)=99.020 E(BOND)=286.889 E(ANGL)=399.487 | | E(IMPR)=122.458 E(VDW )=15.673 E(CDIH)=29.000 E(NOE )=15.845 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1680.626 E(kin)=788.550 temperature=983.436 | | Etotal =892.076 grad(E)=94.397 E(BOND)=289.209 E(ANGL)=414.944 | | E(IMPR)=116.731 E(VDW )=13.506 E(CDIH)=33.854 E(NOE )=23.831 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1698.683 E(kin)=793.096 temperature=989.105 | | Etotal =905.587 grad(E)=99.886 E(BOND)=311.909 E(ANGL)=419.711 | | E(IMPR)=112.336 E(VDW )=14.109 E(CDIH)=32.333 E(NOE )=15.189 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1725.862 E(kin)=756.701 temperature=943.716 | | Etotal =969.161 grad(E)=105.313 E(BOND)=315.434 E(ANGL)=420.906 | | E(IMPR)=158.279 E(VDW )=14.062 E(CDIH)=39.851 E(NOE )=20.628 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1684.607 E(kin)=763.812 temperature=952.584 | | Etotal =920.795 grad(E)=99.860 E(BOND)=291.404 E(ANGL)=441.940 | | E(IMPR)=123.452 E(VDW )=13.719 E(CDIH)=35.079 E(NOE )=15.202 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1691.954 E(kin)=827.966 temperature=1032.593 | | Etotal =863.988 grad(E)=97.286 E(BOND)=287.829 E(ANGL)=409.959 | | E(IMPR)=105.585 E(VDW )=13.588 E(CDIH)=31.491 E(NOE )=15.537 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1699.653 E(kin)=786.967 temperature=981.462 | | Etotal =912.686 grad(E)=100.338 E(BOND)=308.441 E(ANGL)=420.856 | | E(IMPR)=113.670 E(VDW )=14.658 E(CDIH)=29.862 E(NOE )=25.198 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1693.148 E(kin)=792.830 temperature=988.773 | | Etotal =900.319 grad(E)=99.783 E(BOND)=301.996 E(ANGL)=427.330 | | E(IMPR)=103.619 E(VDW )=15.285 E(CDIH)=37.966 E(NOE )=14.123 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1683.817 E(kin)=822.549 temperature=1025.838 | | Etotal =861.267 grad(E)=100.269 E(BOND)=257.591 E(ANGL)=443.558 | | E(IMPR)=90.682 E(VDW )=15.954 E(CDIH)=30.858 E(NOE )=22.624 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1705.180 E(kin)=799.205 temperature=996.725 | | Etotal =905.975 grad(E)=99.836 E(BOND)=310.637 E(ANGL)=422.008 | | E(IMPR)=112.150 E(VDW )=16.600 E(CDIH)=25.915 E(NOE )=18.666 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1674.545 E(kin)=813.647 temperature=1014.736 | | Etotal =860.898 grad(E)=95.193 E(BOND)=287.792 E(ANGL)=383.879 | | E(IMPR)=120.653 E(VDW )=17.619 E(CDIH)=30.633 E(NOE )=20.322 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1697.657 E(kin)=797.602 temperature=994.725 | | Etotal =900.055 grad(E)=102.493 E(BOND)=297.304 E(ANGL)=416.682 | | E(IMPR)=121.667 E(VDW )=18.295 E(CDIH)=23.856 E(NOE )=22.251 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1695.176 E(kin)=775.429 temperature=967.072 | | Etotal =919.748 grad(E)=104.662 E(BOND)=293.569 E(ANGL)=418.662 | | E(IMPR)=134.936 E(VDW )=19.491 E(CDIH)=30.917 E(NOE )=22.173 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1727.573 E(kin)=784.822 temperature=978.787 | | Etotal =942.751 grad(E)=102.776 E(BOND)=311.550 E(ANGL)=416.093 | | E(IMPR)=138.590 E(VDW )=20.955 E(CDIH)=31.807 E(NOE )=23.756 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1699.446 E(kin)=826.709 temperature=1031.025 | | Etotal =872.737 grad(E)=98.666 E(BOND)=280.771 E(ANGL)=400.043 | | E(IMPR)=130.280 E(VDW )=21.421 E(CDIH)=24.120 E(NOE )=16.102 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1691.163 E(kin)=821.495 temperature=1024.523 | | Etotal =869.668 grad(E)=95.010 E(BOND)=276.495 E(ANGL)=418.067 | | E(IMPR)=99.215 E(VDW )=22.380 E(CDIH)=34.400 E(NOE )=19.111 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1690.682 E(kin)=797.779 temperature=994.946 | | Etotal =892.903 grad(E)=96.226 E(BOND)=337.177 E(ANGL)=391.338 | | E(IMPR)=93.796 E(VDW )=22.626 E(CDIH)=27.487 E(NOE )=20.479 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1682.048 E(kin)=789.560 temperature=984.695 | | Etotal =892.488 grad(E)=96.312 E(BOND)=291.507 E(ANGL)=441.306 | | E(IMPR)=100.630 E(VDW )=21.685 E(CDIH)=25.249 E(NOE )=12.111 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1687.894 E(kin)=831.085 temperature=1036.483 | | Etotal =856.809 grad(E)=94.073 E(BOND)=300.048 E(ANGL)=387.570 | | E(IMPR)=102.665 E(VDW )=19.876 E(CDIH)=26.423 E(NOE )=20.227 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1683.606 E(kin)=855.042 temperature=1066.361 | | Etotal =828.564 grad(E)=93.035 E(BOND)=311.889 E(ANGL)=359.367 | | E(IMPR)=90.809 E(VDW )=18.838 E(CDIH)=26.423 E(NOE )=21.238 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1689.723 E(kin)=807.953 temperature=1007.635 | | Etotal =881.770 grad(E)=98.160 E(BOND)=307.499 E(ANGL)=399.769 | | E(IMPR)=95.662 E(VDW )=17.019 E(CDIH)=25.486 E(NOE )=36.335 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1692.090 E(kin)=785.937 temperature=980.177 | | Etotal =906.153 grad(E)=97.982 E(BOND)=288.083 E(ANGL)=435.888 | | E(IMPR)=126.021 E(VDW )=15.853 E(CDIH)=21.001 E(NOE )=19.307 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1691.091 E(kin)=819.410 temperature=1021.923 | | Etotal =871.681 grad(E)=96.873 E(BOND)=278.810 E(ANGL)=397.867 | | E(IMPR)=128.995 E(VDW )=14.320 E(CDIH)=18.627 E(NOE )=33.063 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1701.931 E(kin)=804.469 temperature=1003.289 | | Etotal =897.462 grad(E)=96.893 E(BOND)=334.492 E(ANGL)=355.141 | | E(IMPR)=144.777 E(VDW )=15.702 E(CDIH)=24.372 E(NOE )=22.977 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1710.597 E(kin)=823.208 temperature=1026.659 | | Etotal =887.389 grad(E)=99.554 E(BOND)=272.675 E(ANGL)=417.933 | | E(IMPR)=134.768 E(VDW )=14.600 E(CDIH)=22.956 E(NOE )=24.457 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1693.183 E(kin)=791.591 temperature=987.229 | | Etotal =901.591 grad(E)=98.815 E(BOND)=312.120 E(ANGL)=414.382 | | E(IMPR)=111.467 E(VDW )=15.178 E(CDIH)=26.495 E(NOE )=21.950 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1703.694 E(kin)=809.470 temperature=1009.527 | | Etotal =894.224 grad(E)=99.969 E(BOND)=281.659 E(ANGL)=417.803 | | E(IMPR)=134.406 E(VDW )=15.477 E(CDIH)=28.084 E(NOE )=16.795 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1687.092 E(kin)=777.627 temperature=969.813 | | Etotal =909.465 grad(E)=98.830 E(BOND)=303.788 E(ANGL)=429.898 | | E(IMPR)=107.788 E(VDW )=16.581 E(CDIH)=25.901 E(NOE )=25.509 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1692.725 E(kin)=786.833 temperature=981.295 | | Etotal =905.892 grad(E)=95.619 E(BOND)=331.935 E(ANGL)=391.884 | | E(IMPR)=114.118 E(VDW )=18.448 E(CDIH)=25.043 E(NOE )=24.464 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1676.007 E(kin)=794.931 temperature=991.394 | | Etotal =881.075 grad(E)=95.207 E(BOND)=331.300 E(ANGL)=408.544 | | E(IMPR)=75.472 E(VDW )=17.607 E(CDIH)=27.951 E(NOE )=20.201 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1699.439 E(kin)=800.985 temperature=998.945 | | Etotal =898.453 grad(E)=99.016 E(BOND)=291.793 E(ANGL)=430.019 | | E(IMPR)=114.252 E(VDW )=17.347 E(CDIH)=28.682 E(NOE )=16.361 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1695.538 E(kin)=822.380 temperature=1025.627 | | Etotal =873.158 grad(E)=97.410 E(BOND)=273.504 E(ANGL)=423.277 | | E(IMPR)=108.924 E(VDW )=15.283 E(CDIH)=32.939 E(NOE )=19.231 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1693.891 E(kin)=839.098 temperature=1046.477 | | Etotal =854.793 grad(E)=92.642 E(BOND)=277.693 E(ANGL)=420.054 | | E(IMPR)=86.282 E(VDW )=15.259 E(CDIH)=32.019 E(NOE )=23.487 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1718.843 E(kin)=763.978 temperature=952.791 | | Etotal =954.864 grad(E)=102.205 E(BOND)=340.483 E(ANGL)=447.622 | | E(IMPR)=92.202 E(VDW )=13.870 E(CDIH)=30.757 E(NOE )=29.931 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1716.452 E(kin)=777.753 temperature=969.971 | | Etotal =938.699 grad(E)=100.822 E(BOND)=289.669 E(ANGL)=487.632 | | E(IMPR)=102.539 E(VDW )=14.531 E(CDIH)=33.468 E(NOE )=10.859 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1723.343 E(kin)=786.358 temperature=980.702 | | Etotal =936.985 grad(E)=102.852 E(BOND)=299.610 E(ANGL)=443.391 | | E(IMPR)=119.949 E(VDW )=15.158 E(CDIH)=33.365 E(NOE )=25.513 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1690.797 E(kin)=789.846 temperature=985.052 | | Etotal =900.951 grad(E)=97.220 E(BOND)=308.322 E(ANGL)=420.883 | | E(IMPR)=99.029 E(VDW )=15.189 E(CDIH)=34.750 E(NOE )=22.777 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1724.472 E(kin)=762.822 temperature=951.349 | | Etotal =961.650 grad(E)=103.976 E(BOND)=360.297 E(ANGL)=434.403 | | E(IMPR)=101.029 E(VDW )=16.323 E(CDIH)=34.496 E(NOE )=15.102 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1696.459 E(kin)=785.579 temperature=979.731 | | Etotal =910.879 grad(E)=101.028 E(BOND)=281.356 E(ANGL)=469.958 | | E(IMPR)=92.082 E(VDW )=15.670 E(CDIH)=32.967 E(NOE )=18.845 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1696.504 E(kin)=833.598 temperature=1039.617 | | Etotal =862.906 grad(E)=96.101 E(BOND)=305.912 E(ANGL)=393.133 | | E(IMPR)=93.578 E(VDW )=15.959 E(CDIH)=37.710 E(NOE )=16.614 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1708.670 E(kin)=825.159 temperature=1029.093 | | Etotal =883.511 grad(E)=96.590 E(BOND)=272.341 E(ANGL)=443.060 | | E(IMPR)=100.383 E(VDW )=16.322 E(CDIH)=38.305 E(NOE )=13.101 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1707.748 E(kin)=770.237 temperature=960.597 | | Etotal =937.511 grad(E)=97.091 E(BOND)=309.074 E(ANGL)=435.813 | | E(IMPR)=110.170 E(VDW )=16.377 E(CDIH)=44.249 E(NOE )=21.828 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1715.536 E(kin)=768.246 temperature=958.113 | | Etotal =947.291 grad(E)=98.927 E(BOND)=303.796 E(ANGL)=472.686 | | E(IMPR)=97.954 E(VDW )=17.724 E(CDIH)=34.372 E(NOE )=20.759 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1703.386 E(kin)=794.018 temperature=990.256 | | Etotal =909.367 grad(E)=98.126 E(BOND)=312.110 E(ANGL)=422.613 | | E(IMPR)=97.766 E(VDW )=18.854 E(CDIH)=29.944 E(NOE )=28.081 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1697.729 E(kin)=775.310 temperature=966.923 | | Etotal =922.419 grad(E)=99.303 E(BOND)=317.223 E(ANGL)=437.259 | | E(IMPR)=103.261 E(VDW )=19.415 E(CDIH)=28.162 E(NOE )=17.099 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1703.100 E(kin)=812.254 temperature=1012.999 | | Etotal =890.846 grad(E)=97.049 E(BOND)=317.123 E(ANGL)=413.739 | | E(IMPR)=92.086 E(VDW )=19.900 E(CDIH)=30.775 E(NOE )=17.223 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1699.109 E(kin)=779.943 temperature=972.702 | | Etotal =919.166 grad(E)=97.422 E(BOND)=307.155 E(ANGL)=450.263 | | E(IMPR)=91.279 E(VDW )=19.974 E(CDIH)=36.083 E(NOE )=14.412 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1716.322 E(kin)=794.141 temperature=990.409 | | Etotal =922.181 grad(E)=97.321 E(BOND)=340.678 E(ANGL)=388.414 | | E(IMPR)=106.024 E(VDW )=19.814 E(CDIH)=41.021 E(NOE )=26.231 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1718.271 E(kin)=756.818 temperature=943.861 | | Etotal =961.454 grad(E)=98.621 E(BOND)=362.934 E(ANGL)=436.951 | | E(IMPR)=96.725 E(VDW )=20.016 E(CDIH)=32.278 E(NOE )=12.549 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1707.223 E(kin)=800.059 temperature=997.789 | | Etotal =907.164 grad(E)=97.792 E(BOND)=279.391 E(ANGL)=444.879 | | E(IMPR)=117.352 E(VDW )=18.494 E(CDIH)=31.393 E(NOE )=15.656 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1704.241 E(kin)=789.047 temperature=984.056 | | Etotal =915.195 grad(E)=96.034 E(BOND)=321.612 E(ANGL)=411.772 | | E(IMPR)=111.997 E(VDW )=18.814 E(CDIH)=34.477 E(NOE )=16.522 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1708.883 E(kin)=740.563 temperature=923.589 | | Etotal =968.321 grad(E)=98.215 E(BOND)=350.133 E(ANGL)=435.523 | | E(IMPR)=106.001 E(VDW )=18.457 E(CDIH)=35.383 E(NOE )=22.824 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1712.188 E(kin)=789.895 temperature=985.113 | | Etotal =922.294 grad(E)=99.269 E(BOND)=337.717 E(ANGL)=427.061 | | E(IMPR)=82.302 E(VDW )=18.135 E(CDIH)=33.800 E(NOE )=23.279 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1698.576 E(kin)=774.942 temperature=966.464 | | Etotal =923.635 grad(E)=98.302 E(BOND)=321.939 E(ANGL)=434.803 | | E(IMPR)=96.182 E(VDW )=19.682 E(CDIH)=32.613 E(NOE )=18.415 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1714.212 E(kin)=802.581 temperature=1000.934 | | Etotal =911.631 grad(E)=100.917 E(BOND)=305.850 E(ANGL)=449.282 | | E(IMPR)=84.686 E(VDW )=18.941 E(CDIH)=34.563 E(NOE )=18.309 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1714.128 E(kin)=764.863 temperature=953.895 | | Etotal =949.265 grad(E)=101.147 E(BOND)=357.599 E(ANGL)=423.565 | | E(IMPR)=98.505 E(VDW )=18.194 E(CDIH)=30.892 E(NOE )=20.511 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1725.030 E(kin)=775.169 temperature=966.748 | | Etotal =949.861 grad(E)=99.432 E(BOND)=298.535 E(ANGL)=480.111 | | E(IMPR)=96.315 E(VDW )=17.785 E(CDIH)=38.232 E(NOE )=18.883 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1728.646 E(kin)=854.143 temperature=1065.240 | | Etotal =874.504 grad(E)=95.739 E(BOND)=307.757 E(ANGL)=392.109 | | E(IMPR)=95.083 E(VDW )=17.007 E(CDIH)=35.541 E(NOE )=27.007 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1732.142 E(kin)=807.888 temperature=1007.553 | | Etotal =924.254 grad(E)=101.454 E(BOND)=308.315 E(ANGL)=410.973 | | E(IMPR)=132.688 E(VDW )=17.103 E(CDIH)=33.729 E(NOE )=21.446 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1721.725 E(kin)=852.127 temperature=1062.726 | | Etotal =869.598 grad(E)=98.397 E(BOND)=329.756 E(ANGL)=383.899 | | E(IMPR)=90.892 E(VDW )=16.910 E(CDIH)=36.019 E(NOE )=12.123 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1692.218 E(kin)=786.701 temperature=981.131 | | Etotal =905.517 grad(E)=95.855 E(BOND)=292.799 E(ANGL)=441.880 | | E(IMPR)=99.968 E(VDW )=15.710 E(CDIH)=39.715 E(NOE )=15.444 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1688.135 E(kin)=836.490 temperature=1043.225 | | Etotal =851.644 grad(E)=93.028 E(BOND)=281.817 E(ANGL)=396.980 | | E(IMPR)=103.067 E(VDW )=14.969 E(CDIH)=36.309 E(NOE )=18.503 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1723.031 E(kin)=754.987 temperature=941.578 | | Etotal =968.044 grad(E)=99.730 E(BOND)=300.406 E(ANGL)=484.235 | | E(IMPR)=106.059 E(VDW )=16.474 E(CDIH)=35.261 E(NOE )=25.609 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1701.674 E(kin)=765.107 temperature=954.199 | | Etotal =936.566 grad(E)=97.116 E(BOND)=282.771 E(ANGL)=468.519 | | E(IMPR)=107.025 E(VDW )=17.094 E(CDIH)=38.320 E(NOE )=22.837 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1711.048 E(kin)=796.654 temperature=993.543 | | Etotal =914.394 grad(E)=99.978 E(BOND)=316.760 E(ANGL)=422.857 | | E(IMPR)=98.382 E(VDW )=17.556 E(CDIH)=39.042 E(NOE )=19.797 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1724.751 E(kin)=795.789 temperature=992.464 | | Etotal =928.963 grad(E)=101.030 E(BOND)=334.110 E(ANGL)=371.608 | | E(IMPR)=150.636 E(VDW )=17.166 E(CDIH)=33.666 E(NOE )=21.776 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1731.620 E(kin)=807.334 temperature=1006.862 | | Etotal =924.286 grad(E)=101.412 E(BOND)=324.262 E(ANGL)=384.477 | | E(IMPR)=135.880 E(VDW )=18.203 E(CDIH)=34.832 E(NOE )=26.631 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1710.254 E(kin)=832.359 temperature=1038.072 | | Etotal =877.895 grad(E)=97.716 E(BOND)=302.586 E(ANGL)=400.597 | | E(IMPR)=107.789 E(VDW )=18.124 E(CDIH)=31.608 E(NOE )=17.191 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1685.080 E(kin)=814.581 temperature=1015.900 | | Etotal =870.499 grad(E)=95.400 E(BOND)=294.800 E(ANGL)=405.733 | | E(IMPR)=109.892 E(VDW )=16.353 E(CDIH)=25.786 E(NOE )=17.935 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1698.582 E(kin)=798.795 temperature=996.212 | | Etotal =899.788 grad(E)=101.522 E(BOND)=285.931 E(ANGL)=417.931 | | E(IMPR)=134.275 E(VDW )=16.217 E(CDIH)=23.301 E(NOE )=22.133 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1704.061 E(kin)=802.655 temperature=1001.027 | | Etotal =901.406 grad(E)=99.886 E(BOND)=290.310 E(ANGL)=422.309 | | E(IMPR)=119.772 E(VDW )=17.660 E(CDIH)=29.982 E(NOE )=21.374 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1715.005 E(kin)=813.803 temperature=1014.931 | | Etotal =901.202 grad(E)=99.200 E(BOND)=282.614 E(ANGL)=421.233 | | E(IMPR)=124.718 E(VDW )=18.428 E(CDIH)=29.179 E(NOE )=25.031 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1724.226 E(kin)=752.994 temperature=939.093 | | Etotal =971.232 grad(E)=106.561 E(BOND)=336.126 E(ANGL)=449.524 | | E(IMPR)=113.456 E(VDW )=17.939 E(CDIH)=28.376 E(NOE )=25.811 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1706.045 E(kin)=791.304 temperature=986.870 | | Etotal =914.742 grad(E)=97.374 E(BOND)=301.141 E(ANGL)=466.679 | | E(IMPR)=79.588 E(VDW )=18.307 E(CDIH)=31.140 E(NOE )=17.888 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1724.147 E(kin)=784.826 temperature=978.792 | | Etotal =939.321 grad(E)=102.766 E(BOND)=346.743 E(ANGL)=427.094 | | E(IMPR)=92.474 E(VDW )=17.103 E(CDIH)=34.144 E(NOE )=21.763 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1718.131 E(kin)=807.972 temperature=1007.659 | | Etotal =910.158 grad(E)=103.027 E(BOND)=315.475 E(ANGL)=389.115 | | E(IMPR)=136.189 E(VDW )=16.067 E(CDIH)=29.460 E(NOE )=23.854 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1706.280 E(kin)=796.127 temperature=992.885 | | Etotal =910.154 grad(E)=103.229 E(BOND)=299.441 E(ANGL)=437.411 | | E(IMPR)=112.220 E(VDW )=14.194 E(CDIH)=31.474 E(NOE )=15.414 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1702.024 E(kin)=827.269 temperature=1031.724 | | Etotal =874.755 grad(E)=99.986 E(BOND)=262.471 E(ANGL)=448.193 | | E(IMPR)=101.341 E(VDW )=13.899 E(CDIH)=31.633 E(NOE )=17.218 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1699.352 E(kin)=751.548 temperature=937.290 | | Etotal =947.803 grad(E)=104.213 E(BOND)=342.410 E(ANGL)=409.183 | | E(IMPR)=122.431 E(VDW )=13.438 E(CDIH)=31.689 E(NOE )=28.651 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1705.392 E(kin)=793.446 temperature=989.542 | | Etotal =911.946 grad(E)=98.196 E(BOND)=306.117 E(ANGL)=441.046 | | E(IMPR)=96.423 E(VDW )=13.850 E(CDIH)=29.600 E(NOE )=24.910 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1702.832 E(kin)=775.874 temperature=967.627 | | Etotal =926.958 grad(E)=101.048 E(BOND)=365.140 E(ANGL)=405.234 | | E(IMPR)=89.612 E(VDW )=14.136 E(CDIH)=34.460 E(NOE )=18.376 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1717.457 E(kin)=800.726 temperature=998.621 | | Etotal =916.731 grad(E)=105.798 E(BOND)=274.151 E(ANGL)=435.410 | | E(IMPR)=136.995 E(VDW )=13.583 E(CDIH)=30.467 E(NOE )=26.126 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1706.388 E(kin)=788.307 temperature=983.133 | | Etotal =918.080 grad(E)=103.203 E(BOND)=316.430 E(ANGL)=420.344 | | E(IMPR)=121.507 E(VDW )=14.183 E(CDIH)=26.182 E(NOE )=19.435 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1703.370 E(kin)=810.798 temperature=1011.182 | | Etotal =892.573 grad(E)=102.555 E(BOND)=307.723 E(ANGL)=423.832 | | E(IMPR)=106.659 E(VDW )=13.694 E(CDIH)=24.240 E(NOE )=16.424 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1717.468 E(kin)=806.523 temperature=1005.851 | | Etotal =910.945 grad(E)=100.410 E(BOND)=319.641 E(ANGL)=428.464 | | E(IMPR)=98.934 E(VDW )=14.658 E(CDIH)=26.090 E(NOE )=23.159 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1720.033 E(kin)=738.478 temperature=920.989 | | Etotal =981.555 grad(E)=106.735 E(BOND)=298.066 E(ANGL)=486.302 | | E(IMPR)=135.617 E(VDW )=14.319 E(CDIH)=30.684 E(NOE )=16.567 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1723.999 E(kin)=780.302 temperature=973.149 | | Etotal =943.697 grad(E)=107.525 E(BOND)=302.375 E(ANGL)=430.223 | | E(IMPR)=144.167 E(VDW )=15.030 E(CDIH)=27.676 E(NOE )=24.225 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1716.647 E(kin)=842.067 temperature=1050.179 | | Etotal =874.580 grad(E)=100.462 E(BOND)=292.009 E(ANGL)=402.537 | | E(IMPR)=105.084 E(VDW )=14.633 E(CDIH)=36.852 E(NOE )=23.465 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1721.858 E(kin)=807.528 temperature=1007.105 | | Etotal =914.329 grad(E)=102.740 E(BOND)=307.173 E(ANGL)=416.433 | | E(IMPR)=117.670 E(VDW )=14.987 E(CDIH)=46.460 E(NOE )=11.606 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1742.255 E(kin)=802.558 temperature=1000.906 | | Etotal =939.697 grad(E)=104.701 E(BOND)=289.078 E(ANGL)=455.486 | | E(IMPR)=115.824 E(VDW )=15.438 E(CDIH)=36.919 E(NOE )=26.952 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1715.791 E(kin)=836.941 temperature=1043.786 | | Etotal =878.850 grad(E)=104.292 E(BOND)=297.331 E(ANGL)=408.721 | | E(IMPR)=108.230 E(VDW )=16.206 E(CDIH)=32.349 E(NOE )=16.012 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1718.689 E(kin)=806.548 temperature=1005.882 | | Etotal =912.141 grad(E)=101.318 E(BOND)=306.459 E(ANGL)=432.929 | | E(IMPR)=111.519 E(VDW )=16.961 E(CDIH)=31.546 E(NOE )=12.727 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1707.616 E(kin)=800.021 temperature=997.742 | | Etotal =907.595 grad(E)=103.298 E(BOND)=290.928 E(ANGL)=418.674 | | E(IMPR)=128.446 E(VDW )=17.137 E(CDIH)=35.024 E(NOE )=17.386 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1694.922 E(kin)=853.350 temperature=1064.251 | | Etotal =841.572 grad(E)=95.320 E(BOND)=245.705 E(ANGL)=424.509 | | E(IMPR)=106.586 E(VDW )=16.511 E(CDIH)=39.853 E(NOE )=8.410 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1728.605 E(kin)=798.581 temperature=995.947 | | Etotal =930.023 grad(E)=103.683 E(BOND)=321.613 E(ANGL)=398.207 | | E(IMPR)=128.910 E(VDW )=18.021 E(CDIH)=48.466 E(NOE )=14.805 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1719.086 E(kin)=787.219 temperature=981.776 | | Etotal =931.867 grad(E)=104.200 E(BOND)=301.989 E(ANGL)=433.214 | | E(IMPR)=131.735 E(VDW )=18.059 E(CDIH)=32.822 E(NOE )=14.048 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1740.527 E(kin)=776.510 temperature=968.420 | | Etotal =964.018 grad(E)=108.707 E(BOND)=296.739 E(ANGL)=454.365 | | E(IMPR)=137.470 E(VDW )=17.705 E(CDIH)=26.607 E(NOE )=31.131 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1737.300 E(kin)=780.474 temperature=973.364 | | Etotal =956.826 grad(E)=107.605 E(BOND)=310.672 E(ANGL)=444.959 | | E(IMPR)=130.329 E(VDW )=18.795 E(CDIH)=31.651 E(NOE )=20.421 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1725.484 E(kin)=802.772 temperature=1001.172 | | Etotal =922.712 grad(E)=102.441 E(BOND)=317.565 E(ANGL)=424.730 | | E(IMPR)=107.091 E(VDW )=18.729 E(CDIH)=30.644 E(NOE )=23.954 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1715.758 E(kin)=808.018 temperature=1007.715 | | Etotal =907.740 grad(E)=103.850 E(BOND)=303.829 E(ANGL)=423.100 | | E(IMPR)=115.601 E(VDW )=18.403 E(CDIH)=30.498 E(NOE )=16.308 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1716.166 E(kin)=777.241 temperature=969.332 | | Etotal =938.925 grad(E)=104.231 E(BOND)=317.742 E(ANGL)=435.504 | | E(IMPR)=113.380 E(VDW )=18.665 E(CDIH)=32.071 E(NOE )=21.563 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1722.833 E(kin)=824.021 temperature=1027.673 | | Etotal =898.812 grad(E)=103.207 E(BOND)=299.306 E(ANGL)=409.587 | | E(IMPR)=127.587 E(VDW )=18.738 E(CDIH)=33.989 E(NOE )=9.605 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3132.726 E(kin)=835.649 temperature=1042.176 | | Etotal =2297.077 grad(E)=115.166 E(BOND)=263.339 E(ANGL)=431.879 | | E(IMPR)=113.435 E(VDW )=12.797 E(CDIH)=1463.187 E(NOE )=12.440 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1539.845 E(kin)=800.508 temperature=998.349 | | Etotal =739.338 grad(E)=69.520 E(BOND)=156.859 E(ANGL)=331.060 | | E(IMPR)=92.014 E(VDW )=15.725 E(CDIH)=68.164 E(NOE )=75.515 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05089 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1545.423 E(kin)=800.508 temperature=998.349 | | Etotal =744.915 grad(E)=69.522 E(BOND)=156.859 E(ANGL)=331.060 | | E(IMPR)=92.014 E(VDW )=21.302 E(CDIH)=68.164 E(NOE )=75.515 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1483.458 E(kin)=712.634 temperature=888.758 | | Etotal =770.824 grad(E)=74.550 E(BOND)=176.174 E(ANGL)=379.803 | | E(IMPR)=63.774 E(VDW )=18.690 E(CDIH)=58.735 E(NOE )=73.648 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987509 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1489.989 E(kin)=712.634 temperature=888.758 | | Etotal =777.354 grad(E)=74.554 E(BOND)=176.174 E(ANGL)=379.803 | | E(IMPR)=63.774 E(VDW )=25.220 E(CDIH)=58.735 E(NOE )=73.648 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1396.825 E(kin)=675.086 temperature=841.930 | | Etotal =721.739 grad(E)=75.546 E(BOND)=194.884 E(ANGL)=308.273 | | E(IMPR)=87.039 E(VDW )=31.969 E(CDIH)=54.664 E(NOE )=44.910 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990506 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1408.219 E(kin)=675.086 temperature=841.930 | | Etotal =733.133 grad(E)=75.551 E(BOND)=194.884 E(ANGL)=308.273 | | E(IMPR)=87.039 E(VDW )=43.362 E(CDIH)=54.664 E(NOE )=44.910 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1327.067 E(kin)=634.697 temperature=791.559 | | Etotal =692.370 grad(E)=72.166 E(BOND)=174.848 E(ANGL)=323.073 | | E(IMPR)=76.184 E(VDW )=32.659 E(CDIH)=46.785 E(NOE )=38.822 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989449 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1338.332 E(kin)=634.697 temperature=791.559 | | Etotal =703.635 grad(E)=72.170 E(BOND)=174.848 E(ANGL)=323.073 | | E(IMPR)=76.184 E(VDW )=43.924 E(CDIH)=46.785 E(NOE )=38.822 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1258.201 E(kin)=605.658 temperature=755.343 | | Etotal =652.543 grad(E)=72.108 E(BOND)=174.260 E(ANGL)=286.688 | | E(IMPR)=89.956 E(VDW )=17.466 E(CDIH)=45.047 E(NOE )=39.126 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00712 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1263.286 E(kin)=605.658 temperature=755.343 | | Etotal =657.628 grad(E)=72.110 E(BOND)=174.260 E(ANGL)=286.688 | | E(IMPR)=89.956 E(VDW )=22.552 E(CDIH)=45.047 E(NOE )=39.126 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1158.454 E(kin)=554.630 temperature=691.703 | | Etotal =603.825 grad(E)=70.509 E(BOND)=181.028 E(ANGL)=244.307 | | E(IMPR)=54.216 E(VDW )=25.724 E(CDIH)=23.617 E(NOE )=74.933 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988148 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1166.334 E(kin)=554.630 temperature=691.703 | | Etotal =611.704 grad(E)=70.512 E(BOND)=181.028 E(ANGL)=244.307 | | E(IMPR)=54.216 E(VDW )=33.603 E(CDIH)=23.617 E(NOE )=74.933 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1128.962 E(kin)=535.692 temperature=668.085 | | Etotal =593.271 grad(E)=69.778 E(BOND)=185.746 E(ANGL)=252.219 | | E(IMPR)=59.930 E(VDW )=30.257 E(CDIH)=44.855 E(NOE )=20.263 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02782 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1137.817 E(kin)=535.692 temperature=668.085 | | Etotal =602.126 grad(E)=69.795 E(BOND)=185.746 E(ANGL)=252.219 | | E(IMPR)=59.930 E(VDW )=39.112 E(CDIH)=44.855 E(NOE )=20.263 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1015.339 E(kin)=475.331 temperature=592.807 | | Etotal =540.008 grad(E)=67.664 E(BOND)=134.035 E(ANGL)=244.910 | | E(IMPR)=51.037 E(VDW )=23.615 E(CDIH)=21.458 E(NOE )=64.954 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988012 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1021.421 E(kin)=475.331 temperature=592.807 | | Etotal =546.090 grad(E)=67.684 E(BOND)=134.035 E(ANGL)=244.910 | | E(IMPR)=51.037 E(VDW )=29.697 E(CDIH)=21.458 E(NOE )=64.954 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=993.320 E(kin)=429.927 temperature=536.181 | | Etotal =563.393 grad(E)=67.164 E(BOND)=151.817 E(ANGL)=226.848 | | E(IMPR)=54.875 E(VDW )=34.049 E(CDIH)=25.900 E(NOE )=69.904 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974875 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1002.243 E(kin)=429.927 temperature=536.181 | | Etotal =572.316 grad(E)=67.187 E(BOND)=151.817 E(ANGL)=226.848 | | E(IMPR)=54.875 E(VDW )=42.972 E(CDIH)=25.900 E(NOE )=69.904 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=913.360 E(kin)=401.855 temperature=501.172 | | Etotal =511.505 grad(E)=64.859 E(BOND)=129.677 E(ANGL)=215.531 | | E(IMPR)=46.306 E(VDW )=42.110 E(CDIH)=17.893 E(NOE )=59.989 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00234 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=924.101 E(kin)=401.855 temperature=501.172 | | Etotal =522.246 grad(E)=64.885 E(BOND)=129.677 E(ANGL)=215.531 | | E(IMPR)=46.306 E(VDW )=52.851 E(CDIH)=17.893 E(NOE )=59.989 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=815.025 E(kin)=372.856 temperature=465.006 | | Etotal =442.168 grad(E)=56.700 E(BOND)=118.724 E(ANGL)=173.321 | | E(IMPR)=50.988 E(VDW )=26.934 E(CDIH)=8.149 E(NOE )=64.052 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03335 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=820.184 E(kin)=372.856 temperature=465.006 | | Etotal =447.328 grad(E)=56.712 E(BOND)=118.724 E(ANGL)=173.321 | | E(IMPR)=50.988 E(VDW )=32.094 E(CDIH)=8.149 E(NOE )=64.052 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=748.434 E(kin)=323.538 temperature=403.499 | | Etotal =424.895 grad(E)=57.639 E(BOND)=92.066 E(ANGL)=167.055 | | E(IMPR)=44.375 E(VDW )=25.440 E(CDIH)=30.850 E(NOE )=65.111 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00875 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=752.396 E(kin)=323.538 temperature=403.499 | | Etotal =428.858 grad(E)=57.650 E(BOND)=92.066 E(ANGL)=167.055 | | E(IMPR)=44.375 E(VDW )=29.402 E(CDIH)=30.850 E(NOE )=65.111 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=667.542 E(kin)=284.976 temperature=355.407 | | Etotal =382.566 grad(E)=54.881 E(BOND)=87.663 E(ANGL)=160.284 | | E(IMPR)=33.746 E(VDW )=26.729 E(CDIH)=15.750 E(NOE )=58.393 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01545 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=671.029 E(kin)=284.976 temperature=355.407 | | Etotal =386.053 grad(E)=54.910 E(BOND)=87.663 E(ANGL)=160.284 | | E(IMPR)=33.746 E(VDW )=30.216 E(CDIH)=15.750 E(NOE )=58.393 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=590.965 E(kin)=238.423 temperature=297.349 | | Etotal =352.542 grad(E)=52.479 E(BOND)=83.864 E(ANGL)=139.683 | | E(IMPR)=32.673 E(VDW )=17.760 E(CDIH)=9.182 E(NOE )=69.379 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991162 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=592.246 E(kin)=238.423 temperature=297.349 | | Etotal =353.822 grad(E)=52.479 E(BOND)=83.864 E(ANGL)=139.683 | | E(IMPR)=32.673 E(VDW )=19.041 E(CDIH)=9.182 E(NOE )=69.379 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=510.370 E(kin)=191.409 temperature=238.715 | | Etotal =318.961 grad(E)=48.592 E(BOND)=75.676 E(ANGL)=115.468 | | E(IMPR)=26.559 E(VDW )=18.764 E(CDIH)=9.398 E(NOE )=73.096 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.954859 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=511.364 E(kin)=191.409 temperature=238.715 | | Etotal =319.955 grad(E)=48.597 E(BOND)=75.676 E(ANGL)=115.468 | | E(IMPR)=26.559 E(VDW )=19.758 E(CDIH)=9.398 E(NOE )=73.096 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=425.639 E(kin)=155.815 temperature=194.324 | | Etotal =269.823 grad(E)=42.907 E(BOND)=57.768 E(ANGL)=102.438 | | E(IMPR)=24.394 E(VDW )=9.915 E(CDIH)=11.621 E(NOE )=63.686 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971620 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=423.716 E(kin)=155.815 temperature=194.324 | | Etotal =267.901 grad(E)=42.916 E(BOND)=57.768 E(ANGL)=102.438 | | E(IMPR)=24.394 E(VDW )=7.992 E(CDIH)=11.621 E(NOE )=63.686 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.844 E(kin)=118.820 temperature=148.186 | | Etotal =226.024 grad(E)=38.638 E(BOND)=44.638 E(ANGL)=77.015 | | E(IMPR)=23.809 E(VDW )=9.256 E(CDIH)=10.814 E(NOE )=60.492 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987906 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=344.404 E(kin)=118.820 temperature=148.186 | | Etotal =225.584 grad(E)=38.687 E(BOND)=44.638 E(ANGL)=77.015 | | E(IMPR)=23.809 E(VDW )=8.816 E(CDIH)=10.814 E(NOE )=60.492 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.317 E(kin)=79.790 temperature=99.510 | | Etotal =180.527 grad(E)=32.148 E(BOND)=36.308 E(ANGL)=56.329 | | E(IMPR)=14.204 E(VDW )=1.692 E(CDIH)=10.613 E(NOE )=61.380 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995099 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =133.633 grad(E)=3.713 E(BOND)=5.434 E(ANGL)=24.914 | | E(IMPR)=4.192 E(VDW )=28.247 E(CDIH)=10.553 E(NOE )=60.294 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =127.768 grad(E)=2.449 E(BOND)=4.631 E(ANGL)=23.143 | | E(IMPR)=3.334 E(VDW )=24.186 E(CDIH)=9.526 E(NOE )=62.949 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =125.058 grad(E)=1.502 E(BOND)=4.657 E(ANGL)=22.662 | | E(IMPR)=3.107 E(VDW )=22.376 E(CDIH)=9.734 E(NOE )=62.521 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =123.009 grad(E)=1.363 E(BOND)=3.940 E(ANGL)=21.597 | | E(IMPR)=2.859 E(VDW )=21.609 E(CDIH)=10.021 E(NOE )=62.984 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =121.232 grad(E)=1.517 E(BOND)=3.821 E(ANGL)=20.650 | | E(IMPR)=2.845 E(VDW )=20.578 E(CDIH)=10.154 E(NOE )=63.184 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =119.552 grad(E)=1.130 E(BOND)=3.845 E(ANGL)=20.145 | | E(IMPR)=2.920 E(VDW )=20.129 E(CDIH)=10.207 E(NOE )=62.307 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =118.605 grad(E)=1.204 E(BOND)=3.658 E(ANGL)=20.234 | | E(IMPR)=2.909 E(VDW )=19.227 E(CDIH)=10.077 E(NOE )=62.500 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =117.911 grad(E)=1.243 E(BOND)=3.515 E(ANGL)=20.481 | | E(IMPR)=2.921 E(VDW )=18.587 E(CDIH)=9.890 E(NOE )=62.518 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =117.255 grad(E)=0.986 E(BOND)=3.453 E(ANGL)=19.897 | | E(IMPR)=2.879 E(VDW )=18.102 E(CDIH)=10.252 E(NOE )=62.673 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =116.369 grad(E)=0.931 E(BOND)=3.544 E(ANGL)=20.094 | | E(IMPR)=2.867 E(VDW )=17.541 E(CDIH)=10.183 E(NOE )=62.141 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =115.547 grad(E)=0.831 E(BOND)=3.604 E(ANGL)=19.763 | | E(IMPR)=2.944 E(VDW )=16.883 E(CDIH)=9.824 E(NOE )=62.530 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.863 grad(E)=0.960 E(BOND)=3.543 E(ANGL)=19.765 | | E(IMPR)=3.020 E(VDW )=16.329 E(CDIH)=9.716 E(NOE )=62.490 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.239 grad(E)=0.841 E(BOND)=3.433 E(ANGL)=19.519 | | E(IMPR)=2.824 E(VDW )=16.254 E(CDIH)=9.551 E(NOE )=62.657 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =113.759 grad(E)=0.779 E(BOND)=3.296 E(ANGL)=19.556 | | E(IMPR)=2.733 E(VDW )=15.959 E(CDIH)=9.518 E(NOE )=62.697 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.281 grad(E)=0.799 E(BOND)=3.418 E(ANGL)=19.568 | | E(IMPR)=2.767 E(VDW )=15.657 E(CDIH)=9.554 E(NOE )=62.318 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =112.776 grad(E)=0.800 E(BOND)=3.390 E(ANGL)=19.228 | | E(IMPR)=2.781 E(VDW )=15.473 E(CDIH)=9.381 E(NOE )=62.523 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =112.497 grad(E)=0.506 E(BOND)=3.356 E(ANGL)=19.189 | | E(IMPR)=2.831 E(VDW )=15.594 E(CDIH)=9.426 E(NOE )=62.100 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.320 grad(E)=0.515 E(BOND)=3.406 E(ANGL)=19.135 | | E(IMPR)=2.782 E(VDW )=15.722 E(CDIH)=9.465 E(NOE )=61.808 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.071 grad(E)=0.582 E(BOND)=3.384 E(ANGL)=19.358 | | E(IMPR)=2.788 E(VDW )=15.399 E(CDIH)=9.552 E(NOE )=61.589 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.801 grad(E)=0.620 E(BOND)=3.388 E(ANGL)=19.505 | | E(IMPR)=2.860 E(VDW )=15.078 E(CDIH)=9.580 E(NOE )=61.390 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =111.607 grad(E)=0.522 E(BOND)=3.391 E(ANGL)=19.511 | | E(IMPR)=2.871 E(VDW )=14.975 E(CDIH)=9.485 E(NOE )=61.374 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.444 grad(E)=0.522 E(BOND)=3.339 E(ANGL)=19.338 | | E(IMPR)=2.874 E(VDW )=14.871 E(CDIH)=9.535 E(NOE )=61.487 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =111.335 grad(E)=0.288 E(BOND)=3.325 E(ANGL)=19.129 | | E(IMPR)=2.848 E(VDW )=14.898 E(CDIH)=9.583 E(NOE )=61.552 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.243 grad(E)=0.275 E(BOND)=3.267 E(ANGL)=18.987 | | E(IMPR)=2.811 E(VDW )=14.939 E(CDIH)=9.517 E(NOE )=61.722 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =111.186 grad(E)=0.239 E(BOND)=3.266 E(ANGL)=18.943 | | E(IMPR)=2.822 E(VDW )=14.881 E(CDIH)=9.546 E(NOE )=61.728 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =111.136 grad(E)=0.228 E(BOND)=3.267 E(ANGL)=18.995 | | E(IMPR)=2.837 E(VDW )=14.940 E(CDIH)=9.509 E(NOE )=61.588 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =111.091 grad(E)=0.258 E(BOND)=3.328 E(ANGL)=19.086 | | E(IMPR)=2.797 E(VDW )=14.914 E(CDIH)=9.400 E(NOE )=61.566 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =111.028 grad(E)=0.331 E(BOND)=3.302 E(ANGL)=19.021 | | E(IMPR)=2.834 E(VDW )=15.010 E(CDIH)=9.457 E(NOE )=61.404 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.961 grad(E)=0.312 E(BOND)=3.315 E(ANGL)=19.149 | | E(IMPR)=2.879 E(VDW )=14.842 E(CDIH)=9.544 E(NOE )=61.232 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.880 grad(E)=0.251 E(BOND)=3.294 E(ANGL)=19.179 | | E(IMPR)=2.892 E(VDW )=14.810 E(CDIH)=9.628 E(NOE )=61.078 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.803 grad(E)=0.305 E(BOND)=3.386 E(ANGL)=19.218 | | E(IMPR)=2.869 E(VDW )=14.698 E(CDIH)=9.624 E(NOE )=61.008 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =110.734 grad(E)=0.239 E(BOND)=3.389 E(ANGL)=19.108 | | E(IMPR)=2.875 E(VDW )=14.652 E(CDIH)=9.576 E(NOE )=61.134 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =110.678 grad(E)=0.265 E(BOND)=3.351 E(ANGL)=19.063 | | E(IMPR)=2.855 E(VDW )=14.674 E(CDIH)=9.688 E(NOE )=61.047 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =110.625 grad(E)=0.197 E(BOND)=3.332 E(ANGL)=19.103 | | E(IMPR)=2.861 E(VDW )=14.734 E(CDIH)=9.762 E(NOE )=60.832 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.572 grad(E)=0.272 E(BOND)=3.339 E(ANGL)=19.095 | | E(IMPR)=2.879 E(VDW )=14.748 E(CDIH)=9.755 E(NOE )=60.755 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =110.493 grad(E)=0.268 E(BOND)=3.306 E(ANGL)=19.031 | | E(IMPR)=2.876 E(VDW )=14.827 E(CDIH)=9.586 E(NOE )=60.867 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =110.427 grad(E)=0.205 E(BOND)=3.318 E(ANGL)=18.926 | | E(IMPR)=2.818 E(VDW )=14.847 E(CDIH)=9.477 E(NOE )=61.041 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =110.388 grad(E)=0.133 E(BOND)=3.271 E(ANGL)=18.907 | | E(IMPR)=2.857 E(VDW )=14.811 E(CDIH)=9.555 E(NOE )=60.987 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =110.355 grad(E)=0.215 E(BOND)=3.240 E(ANGL)=18.919 | | E(IMPR)=2.833 E(VDW )=14.753 E(CDIH)=9.573 E(NOE )=61.037 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.309 grad(E)=0.211 E(BOND)=3.289 E(ANGL)=19.017 | | E(IMPR)=2.851 E(VDW )=14.658 E(CDIH)=9.465 E(NOE )=61.030 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.176 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.176 E(NOE)= 46.324 NOEPRI: RMS diff. = 0.089, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.089, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.889729E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.540 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.525 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.475 Energy= 0.032 C= 1.000 Equil= -31.762 Delta= -10.287 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.544 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.54421 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.347713E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.502 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.501734 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.362 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.361771 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_44.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_44.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 45.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.163607650E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.19070 -0.30466 -0.04124 ang. mom. [amu A/ps] : -9780.83471 -28240.67468 40081.85904 kin. ener. [Kcal/mol] : 4.20755 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1586.225 E(kin)=806.697 temperature=1006.068 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1981.168 E(kin)=811.961 temperature=1012.632 | | Etotal =1169.208 grad(E)=60.893 E(BOND)=243.355 E(ANGL)=364.082 | | E(IMPR)=90.494 E(VDW )=10.688 E(CDIH)=142.887 E(NOE )=317.700 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1879.941 E(kin)=827.392 temperature=1031.878 | | Etotal =1052.548 grad(E)=57.415 E(BOND)=218.745 E(ANGL)=362.300 | | E(IMPR)=74.577 E(VDW )=13.143 E(CDIH)=119.549 E(NOE )=264.233 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1868.888 E(kin)=807.752 temperature=1007.384 | | Etotal =1061.136 grad(E)=59.639 E(BOND)=233.877 E(ANGL)=429.391 | | E(IMPR)=84.882 E(VDW )=16.607 E(CDIH)=110.440 E(NOE )=185.938 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1790.508 E(kin)=821.487 temperature=1024.513 | | Etotal =969.021 grad(E)=56.634 E(BOND)=200.825 E(ANGL)=377.548 | | E(IMPR)=85.051 E(VDW )=17.249 E(CDIH)=95.276 E(NOE )=193.072 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1796.317 E(kin)=825.061 temperature=1028.971 | | Etotal =971.255 grad(E)=54.823 E(BOND)=219.728 E(ANGL)=367.382 | | E(IMPR)=82.149 E(VDW )=19.784 E(CDIH)=87.400 E(NOE )=194.813 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1810.217 E(kin)=814.796 temperature=1016.168 | | Etotal =995.421 grad(E)=58.002 E(BOND)=215.631 E(ANGL)=380.260 | | E(IMPR)=92.410 E(VDW )=23.739 E(CDIH)=100.868 E(NOE )=182.514 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1801.775 E(kin)=793.301 temperature=989.361 | | Etotal =1008.474 grad(E)=55.518 E(BOND)=217.831 E(ANGL)=425.591 | | E(IMPR)=97.940 E(VDW )=26.176 E(CDIH)=91.405 E(NOE )=149.532 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1755.015 E(kin)=803.448 temperature=1002.016 | | Etotal =951.567 grad(E)=58.769 E(BOND)=226.931 E(ANGL)=338.792 | | E(IMPR)=84.442 E(VDW )=20.346 E(CDIH)=91.052 E(NOE )=190.003 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1738.230 E(kin)=812.503 temperature=1013.309 | | Etotal =925.727 grad(E)=56.333 E(BOND)=193.639 E(ANGL)=393.632 | | E(IMPR)=85.575 E(VDW )=19.202 E(CDIH)=101.149 E(NOE )=132.530 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1767.978 E(kin)=794.223 temperature=990.511 | | Etotal =973.756 grad(E)=56.618 E(BOND)=222.957 E(ANGL)=391.891 | | E(IMPR)=87.200 E(VDW )=20.850 E(CDIH)=106.932 E(NOE )=143.927 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1661.793 E(kin)=813.642 temperature=1014.730 | | Etotal =848.150 grad(E)=57.007 E(BOND)=223.332 E(ANGL)=298.693 | | E(IMPR)=83.789 E(VDW )=17.971 E(CDIH)=88.586 E(NOE )=135.779 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1672.823 E(kin)=779.992 temperature=972.763 | | Etotal =892.831 grad(E)=55.854 E(BOND)=217.653 E(ANGL)=360.581 | | E(IMPR)=84.441 E(VDW )=16.849 E(CDIH)=97.376 E(NOE )=115.932 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1607.992 E(kin)=804.855 temperature=1003.770 | | Etotal =803.137 grad(E)=55.825 E(BOND)=201.364 E(ANGL)=359.338 | | E(IMPR)=92.051 E(VDW )=18.284 E(CDIH)=86.185 E(NOE )=45.915 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1504.304 E(kin)=803.521 temperature=1002.107 | | Etotal =700.782 grad(E)=56.740 E(BOND)=205.246 E(ANGL)=283.306 | | E(IMPR)=87.449 E(VDW )=16.779 E(CDIH)=63.321 E(NOE )=44.681 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1553.343 E(kin)=809.195 temperature=1009.183 | | Etotal =744.148 grad(E)=51.278 E(BOND)=170.374 E(ANGL)=356.877 | | E(IMPR)=80.424 E(VDW )=16.246 E(CDIH)=73.731 E(NOE )=46.496 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1534.581 E(kin)=835.600 temperature=1042.115 | | Etotal =698.980 grad(E)=55.730 E(BOND)=212.263 E(ANGL)=305.475 | | E(IMPR)=83.901 E(VDW )=18.458 E(CDIH)=45.068 E(NOE )=33.814 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1506.704 E(kin)=791.045 temperature=986.548 | | Etotal =715.659 grad(E)=52.750 E(BOND)=179.212 E(ANGL)=357.209 | | E(IMPR)=97.560 E(VDW )=18.701 E(CDIH)=39.802 E(NOE )=23.175 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1518.398 E(kin)=797.311 temperature=994.363 | | Etotal =721.087 grad(E)=54.040 E(BOND)=195.661 E(ANGL)=326.256 | | E(IMPR)=86.718 E(VDW )=22.747 E(CDIH)=56.452 E(NOE )=33.253 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1495.529 E(kin)=750.448 temperature=935.918 | | Etotal =745.081 grad(E)=54.079 E(BOND)=212.320 E(ANGL)=335.268 | | E(IMPR)=75.512 E(VDW )=27.054 E(CDIH)=63.993 E(NOE )=30.933 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1531.871 E(kin)=800.610 temperature=998.477 | | Etotal =731.261 grad(E)=54.890 E(BOND)=195.004 E(ANGL)=309.505 | | E(IMPR)=82.222 E(VDW )=24.928 E(CDIH)=67.295 E(NOE )=52.307 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1534.889 E(kin)=791.855 temperature=987.558 | | Etotal =743.034 grad(E)=53.439 E(BOND)=187.670 E(ANGL)=340.655 | | E(IMPR)=84.086 E(VDW )=24.362 E(CDIH)=95.438 E(NOE )=10.823 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1527.574 E(kin)=794.823 temperature=991.259 | | Etotal =732.751 grad(E)=52.719 E(BOND)=198.387 E(ANGL)=301.809 | | E(IMPR)=97.655 E(VDW )=23.341 E(CDIH)=96.781 E(NOE )=14.779 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1545.102 E(kin)=802.731 temperature=1001.121 | | Etotal =742.371 grad(E)=55.366 E(BOND)=206.343 E(ANGL)=337.961 | | E(IMPR)=80.168 E(VDW )=24.188 E(CDIH)=63.843 E(NOE )=29.869 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1498.840 E(kin)=790.880 temperature=986.342 | | Etotal =707.960 grad(E)=53.533 E(BOND)=169.346 E(ANGL)=335.728 | | E(IMPR)=89.901 E(VDW )=24.626 E(CDIH)=59.135 E(NOE )=29.223 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1518.427 E(kin)=794.826 temperature=991.263 | | Etotal =723.601 grad(E)=55.266 E(BOND)=202.267 E(ANGL)=344.076 | | E(IMPR)=69.735 E(VDW )=23.890 E(CDIH)=48.500 E(NOE )=35.134 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1497.484 E(kin)=797.430 temperature=994.511 | | Etotal =700.053 grad(E)=53.578 E(BOND)=191.507 E(ANGL)=335.877 | | E(IMPR)=91.155 E(VDW )=22.633 E(CDIH)=41.737 E(NOE )=17.145 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1482.172 E(kin)=810.719 temperature=1011.084 | | Etotal =671.453 grad(E)=53.152 E(BOND)=166.295 E(ANGL)=335.794 | | E(IMPR)=87.061 E(VDW )=21.758 E(CDIH)=36.823 E(NOE )=23.722 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1464.303 E(kin)=774.915 temperature=966.431 | | Etotal =689.388 grad(E)=55.227 E(BOND)=222.600 E(ANGL)=305.241 | | E(IMPR)=66.928 E(VDW )=28.146 E(CDIH)=51.286 E(NOE )=15.188 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1521.754 E(kin)=810.449 temperature=1010.747 | | Etotal =711.305 grad(E)=52.439 E(BOND)=163.833 E(ANGL)=345.672 | | E(IMPR)=77.530 E(VDW )=32.678 E(CDIH)=61.340 E(NOE )=30.253 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1523.033 E(kin)=768.956 temperature=959.000 | | Etotal =754.076 grad(E)=57.286 E(BOND)=209.586 E(ANGL)=359.596 | | E(IMPR)=66.181 E(VDW )=38.472 E(CDIH)=62.283 E(NOE )=17.960 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1589.289 E(kin)=804.745 temperature=1003.634 | | Etotal =784.544 grad(E)=54.174 E(BOND)=226.546 E(ANGL)=348.526 | | E(IMPR)=89.066 E(VDW )=41.957 E(CDIH)=57.119 E(NOE )=21.330 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1547.363 E(kin)=799.509 temperature=997.103 | | Etotal =747.855 grad(E)=55.474 E(BOND)=219.539 E(ANGL)=321.609 | | E(IMPR)=87.128 E(VDW )=37.209 E(CDIH)=61.850 E(NOE )=20.520 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1539.019 E(kin)=817.837 temperature=1019.961 | | Etotal =721.182 grad(E)=55.278 E(BOND)=206.919 E(ANGL)=302.030 | | E(IMPR)=75.956 E(VDW )=37.329 E(CDIH)=63.503 E(NOE )=35.445 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1563.208 E(kin)=780.139 temperature=972.946 | | Etotal =783.069 grad(E)=55.037 E(BOND)=188.460 E(ANGL)=388.559 | | E(IMPR)=79.612 E(VDW )=35.432 E(CDIH)=68.051 E(NOE )=22.956 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1569.534 E(kin)=772.587 temperature=963.528 | | Etotal =796.947 grad(E)=55.635 E(BOND)=201.075 E(ANGL)=381.955 | | E(IMPR)=81.182 E(VDW )=34.665 E(CDIH)=66.302 E(NOE )=31.768 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1578.515 E(kin)=817.859 temperature=1019.989 | | Etotal =760.656 grad(E)=53.202 E(BOND)=221.003 E(ANGL)=340.470 | | E(IMPR)=79.265 E(VDW )=36.517 E(CDIH)=58.249 E(NOE )=25.152 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1538.736 E(kin)=775.805 temperature=967.541 | | Etotal =762.931 grad(E)=54.510 E(BOND)=226.817 E(ANGL)=326.488 | | E(IMPR)=88.410 E(VDW )=37.464 E(CDIH)=61.321 E(NOE )=22.430 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1561.638 E(kin)=811.979 temperature=1012.655 | | Etotal =749.658 grad(E)=55.111 E(BOND)=203.353 E(ANGL)=341.196 | | E(IMPR)=73.783 E(VDW )=36.957 E(CDIH)=61.117 E(NOE )=33.252 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1596.509 E(kin)=779.558 temperature=972.222 | | Etotal =816.951 grad(E)=55.574 E(BOND)=199.729 E(ANGL)=394.650 | | E(IMPR)=101.039 E(VDW )=36.200 E(CDIH)=67.412 E(NOE )=17.921 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1605.757 E(kin)=819.999 temperature=1022.657 | | Etotal =785.759 grad(E)=56.274 E(BOND)=190.562 E(ANGL)=378.769 | | E(IMPR)=82.537 E(VDW )=32.514 E(CDIH)=72.389 E(NOE )=28.988 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1574.049 E(kin)=778.437 temperature=970.823 | | Etotal =795.612 grad(E)=56.966 E(BOND)=225.100 E(ANGL)=344.543 | | E(IMPR)=103.412 E(VDW )=29.538 E(CDIH)=65.323 E(NOE )=27.696 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1633.240 E(kin)=804.254 temperature=1003.021 | | Etotal =828.986 grad(E)=56.612 E(BOND)=211.340 E(ANGL)=410.315 | | E(IMPR)=85.379 E(VDW )=28.500 E(CDIH)=70.490 E(NOE )=22.962 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1605.183 E(kin)=813.082 temperature=1014.031 | | Etotal =792.101 grad(E)=56.716 E(BOND)=229.261 E(ANGL)=353.391 | | E(IMPR)=88.919 E(VDW )=31.295 E(CDIH)=60.867 E(NOE )=28.369 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1601.377 E(kin)=815.172 temperature=1016.637 | | Etotal =786.206 grad(E)=56.781 E(BOND)=202.158 E(ANGL)=390.399 | | E(IMPR)=82.929 E(VDW )=33.072 E(CDIH)=52.561 E(NOE )=25.087 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1559.551 E(kin)=787.955 temperature=982.694 | | Etotal =771.596 grad(E)=58.517 E(BOND)=256.171 E(ANGL)=332.024 | | E(IMPR)=71.237 E(VDW )=33.087 E(CDIH)=51.558 E(NOE )=27.518 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1568.483 E(kin)=805.529 temperature=1004.611 | | Etotal =762.954 grad(E)=55.083 E(BOND)=199.910 E(ANGL)=366.386 | | E(IMPR)=91.652 E(VDW )=28.787 E(CDIH)=59.826 E(NOE )=16.394 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1585.538 E(kin)=805.497 temperature=1004.571 | | Etotal =780.041 grad(E)=55.778 E(BOND)=198.296 E(ANGL)=371.533 | | E(IMPR)=111.904 E(VDW )=27.737 E(CDIH)=50.486 E(NOE )=20.085 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1620.363 E(kin)=814.339 temperature=1015.599 | | Etotal =806.024 grad(E)=56.244 E(BOND)=210.917 E(ANGL)=393.474 | | E(IMPR)=100.240 E(VDW )=26.045 E(CDIH)=47.678 E(NOE )=27.670 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1578.470 E(kin)=784.593 temperature=978.501 | | Etotal =793.877 grad(E)=57.923 E(BOND)=251.747 E(ANGL)=340.335 | | E(IMPR)=87.583 E(VDW )=22.361 E(CDIH)=57.305 E(NOE )=34.546 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1617.526 E(kin)=756.651 temperature=943.653 | | Etotal =860.875 grad(E)=58.813 E(BOND)=229.233 E(ANGL)=423.097 | | E(IMPR)=81.690 E(VDW )=24.544 E(CDIH)=79.524 E(NOE )=22.788 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1592.146 E(kin)=796.326 temperature=993.134 | | Etotal =795.820 grad(E)=56.549 E(BOND)=228.837 E(ANGL)=356.617 | | E(IMPR)=96.301 E(VDW )=23.730 E(CDIH)=74.338 E(NOE )=15.997 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1538.123 E(kin)=806.294 temperature=1005.565 | | Etotal =731.829 grad(E)=56.347 E(BOND)=217.502 E(ANGL)=342.669 | | E(IMPR)=58.387 E(VDW )=21.669 E(CDIH)=63.200 E(NOE )=28.402 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1545.341 E(kin)=787.535 temperature=982.170 | | Etotal =757.806 grad(E)=54.941 E(BOND)=215.513 E(ANGL)=374.606 | | E(IMPR)=76.238 E(VDW )=18.994 E(CDIH)=58.640 E(NOE )=13.815 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1580.469 E(kin)=765.915 temperature=955.207 | | Etotal =814.554 grad(E)=58.599 E(BOND)=212.780 E(ANGL)=426.314 | | E(IMPR)=78.247 E(VDW )=16.535 E(CDIH)=61.974 E(NOE )=18.704 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1587.431 E(kin)=801.624 temperature=999.741 | | Etotal =785.807 grad(E)=56.216 E(BOND)=213.129 E(ANGL)=391.935 | | E(IMPR)=80.297 E(VDW )=16.714 E(CDIH)=57.544 E(NOE )=26.188 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1605.632 E(kin)=790.496 temperature=985.862 | | Etotal =815.137 grad(E)=58.327 E(BOND)=232.154 E(ANGL)=395.348 | | E(IMPR)=84.019 E(VDW )=18.008 E(CDIH)=59.927 E(NOE )=25.680 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1644.477 E(kin)=820.061 temperature=1022.735 | | Etotal =824.415 grad(E)=55.985 E(BOND)=217.177 E(ANGL)=404.018 | | E(IMPR)=90.455 E(VDW )=18.423 E(CDIH)=62.838 E(NOE )=31.504 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1586.494 E(kin)=832.189 temperature=1037.860 | | Etotal =754.305 grad(E)=54.735 E(BOND)=203.022 E(ANGL)=360.822 | | E(IMPR)=88.237 E(VDW )=19.116 E(CDIH)=46.121 E(NOE )=36.986 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1616.786 E(kin)=771.658 temperature=962.369 | | Etotal =845.128 grad(E)=60.511 E(BOND)=237.930 E(ANGL)=406.333 | | E(IMPR)=98.528 E(VDW )=21.099 E(CDIH)=43.006 E(NOE )=38.232 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1608.603 E(kin)=788.100 temperature=982.875 | | Etotal =820.502 grad(E)=56.985 E(BOND)=249.084 E(ANGL)=374.295 | | E(IMPR)=108.992 E(VDW )=21.654 E(CDIH)=45.203 E(NOE )=21.274 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1607.997 E(kin)=786.968 temperature=981.463 | | Etotal =821.029 grad(E)=55.194 E(BOND)=219.166 E(ANGL)=390.371 | | E(IMPR)=105.149 E(VDW )=23.227 E(CDIH)=59.259 E(NOE )=23.858 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1570.025 E(kin)=812.010 temperature=1012.694 | | Etotal =758.016 grad(E)=56.194 E(BOND)=196.121 E(ANGL)=390.650 | | E(IMPR)=80.572 E(VDW )=22.083 E(CDIH)=40.703 E(NOE )=27.886 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1578.779 E(kin)=797.385 temperature=994.455 | | Etotal =781.393 grad(E)=61.163 E(BOND)=237.693 E(ANGL)=369.210 | | E(IMPR)=90.978 E(VDW )=20.563 E(CDIH)=41.035 E(NOE )=21.914 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1547.837 E(kin)=780.532 temperature=973.437 | | Etotal =767.305 grad(E)=58.270 E(BOND)=209.487 E(ANGL)=411.022 | | E(IMPR)=67.428 E(VDW )=21.909 E(CDIH)=39.365 E(NOE )=18.094 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1547.769 E(kin)=765.911 temperature=955.201 | | Etotal =781.858 grad(E)=60.295 E(BOND)=221.926 E(ANGL)=392.325 | | E(IMPR)=90.811 E(VDW )=20.907 E(CDIH)=42.915 E(NOE )=12.973 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1567.522 E(kin)=773.375 temperature=964.510 | | Etotal =794.147 grad(E)=58.607 E(BOND)=228.806 E(ANGL)=379.320 | | E(IMPR)=100.605 E(VDW )=21.874 E(CDIH)=49.371 E(NOE )=14.170 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1582.118 E(kin)=824.185 temperature=1027.877 | | Etotal =757.934 grad(E)=55.646 E(BOND)=193.473 E(ANGL)=407.136 | | E(IMPR)=63.612 E(VDW )=20.104 E(CDIH)=48.009 E(NOE )=25.600 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1617.112 E(kin)=801.017 temperature=998.985 | | Etotal =816.095 grad(E)=59.579 E(BOND)=235.263 E(ANGL)=394.864 | | E(IMPR)=103.786 E(VDW )=18.559 E(CDIH)=40.409 E(NOE )=23.215 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1593.822 E(kin)=823.006 temperature=1026.408 | | Etotal =770.816 grad(E)=56.727 E(BOND)=225.162 E(ANGL)=367.488 | | E(IMPR)=92.404 E(VDW )=17.587 E(CDIH)=45.288 E(NOE )=22.887 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1579.294 E(kin)=807.051 temperature=1006.509 | | Etotal =772.243 grad(E)=58.717 E(BOND)=265.003 E(ANGL)=340.464 | | E(IMPR)=79.299 E(VDW )=16.511 E(CDIH)=54.995 E(NOE )=15.972 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1586.939 E(kin)=801.786 temperature=999.944 | | Etotal =785.153 grad(E)=58.303 E(BOND)=235.299 E(ANGL)=372.921 | | E(IMPR)=90.269 E(VDW )=16.806 E(CDIH)=55.239 E(NOE )=14.619 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1570.806 E(kin)=772.748 temperature=963.729 | | Etotal =798.057 grad(E)=59.093 E(BOND)=207.052 E(ANGL)=431.094 | | E(IMPR)=81.592 E(VDW )=19.142 E(CDIH)=42.255 E(NOE )=16.922 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1579.281 E(kin)=831.301 temperature=1036.752 | | Etotal =747.981 grad(E)=58.570 E(BOND)=214.536 E(ANGL)=374.103 | | E(IMPR)=83.479 E(VDW )=19.065 E(CDIH)=45.126 E(NOE )=11.673 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1560.932 E(kin)=830.601 temperature=1035.879 | | Etotal =730.331 grad(E)=58.892 E(BOND)=203.343 E(ANGL)=369.153 | | E(IMPR)=72.273 E(VDW )=18.320 E(CDIH)=49.419 E(NOE )=17.823 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1579.562 E(kin)=804.457 temperature=1003.275 | | Etotal =775.105 grad(E)=60.025 E(BOND)=233.827 E(ANGL)=378.194 | | E(IMPR)=88.287 E(VDW )=18.910 E(CDIH)=43.540 E(NOE )=12.346 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1604.709 E(kin)=806.287 temperature=1005.556 | | Etotal =798.422 grad(E)=62.126 E(BOND)=234.315 E(ANGL)=380.799 | | E(IMPR)=101.418 E(VDW )=19.900 E(CDIH)=39.363 E(NOE )=22.627 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1592.389 E(kin)=803.161 temperature=1001.658 | | Etotal =789.228 grad(E)=60.569 E(BOND)=204.600 E(ANGL)=411.165 | | E(IMPR)=89.332 E(VDW )=19.024 E(CDIH)=37.915 E(NOE )=27.192 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1574.334 E(kin)=820.199 temperature=1022.907 | | Etotal =754.135 grad(E)=58.675 E(BOND)=216.101 E(ANGL)=380.411 | | E(IMPR)=81.835 E(VDW )=18.395 E(CDIH)=37.728 E(NOE )=19.664 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1576.973 E(kin)=805.849 temperature=1005.010 | | Etotal =771.124 grad(E)=60.139 E(BOND)=260.317 E(ANGL)=343.058 | | E(IMPR)=95.391 E(VDW )=18.687 E(CDIH)=35.030 E(NOE )=18.641 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1560.669 E(kin)=792.626 temperature=988.519 | | Etotal =768.044 grad(E)=61.407 E(BOND)=235.115 E(ANGL)=378.892 | | E(IMPR)=78.242 E(VDW )=20.304 E(CDIH)=40.254 E(NOE )=15.236 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1558.154 E(kin)=838.517 temperature=1045.752 | | Etotal =719.637 grad(E)=58.029 E(BOND)=219.152 E(ANGL)=353.625 | | E(IMPR)=71.666 E(VDW )=18.413 E(CDIH)=40.726 E(NOE )=16.054 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1580.052 E(kin)=848.398 temperature=1058.075 | | Etotal =731.655 grad(E)=59.590 E(BOND)=214.657 E(ANGL)=373.237 | | E(IMPR)=69.127 E(VDW )=17.989 E(CDIH)=37.248 E(NOE )=19.396 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1585.694 E(kin)=810.390 temperature=1010.674 | | Etotal =775.304 grad(E)=59.686 E(BOND)=249.077 E(ANGL)=381.041 | | E(IMPR)=73.594 E(VDW )=17.889 E(CDIH)=39.873 E(NOE )=13.830 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1588.199 E(kin)=805.266 temperature=1004.283 | | Etotal =782.933 grad(E)=60.185 E(BOND)=246.207 E(ANGL)=338.728 | | E(IMPR)=107.090 E(VDW )=17.583 E(CDIH)=40.374 E(NOE )=32.951 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1602.212 E(kin)=800.890 temperature=998.826 | | Etotal =801.322 grad(E)=63.169 E(BOND)=253.172 E(ANGL)=371.887 | | E(IMPR)=90.026 E(VDW )=19.195 E(CDIH)=44.656 E(NOE )=22.386 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1625.732 E(kin)=837.473 temperature=1044.451 | | Etotal =788.258 grad(E)=62.026 E(BOND)=234.470 E(ANGL)=389.017 | | E(IMPR)=88.495 E(VDW )=17.639 E(CDIH)=43.337 E(NOE )=15.300 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1592.004 E(kin)=781.492 temperature=974.633 | | Etotal =810.512 grad(E)=63.125 E(BOND)=248.277 E(ANGL)=403.658 | | E(IMPR)=85.527 E(VDW )=17.507 E(CDIH)=35.603 E(NOE )=19.940 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1620.855 E(kin)=824.422 temperature=1028.173 | | Etotal =796.433 grad(E)=60.309 E(BOND)=257.470 E(ANGL)=372.612 | | E(IMPR)=94.916 E(VDW )=17.941 E(CDIH)=34.635 E(NOE )=18.858 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1605.940 E(kin)=786.198 temperature=980.503 | | Etotal =819.742 grad(E)=60.208 E(BOND)=232.115 E(ANGL)=408.255 | | E(IMPR)=88.067 E(VDW )=20.265 E(CDIH)=37.218 E(NOE )=33.823 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1617.491 E(kin)=848.934 temperature=1058.744 | | Etotal =768.557 grad(E)=60.446 E(BOND)=233.221 E(ANGL)=369.567 | | E(IMPR)=87.764 E(VDW )=21.309 E(CDIH)=39.073 E(NOE )=17.623 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1590.346 E(kin)=779.096 temperature=971.646 | | Etotal =811.249 grad(E)=61.565 E(BOND)=244.780 E(ANGL)=386.912 | | E(IMPR)=103.161 E(VDW )=20.557 E(CDIH)=30.874 E(NOE )=24.965 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1580.185 E(kin)=824.853 temperature=1028.712 | | Etotal =755.332 grad(E)=60.769 E(BOND)=239.119 E(ANGL)=365.547 | | E(IMPR)=86.251 E(VDW )=19.736 E(CDIH)=26.281 E(NOE )=18.397 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1598.163 E(kin)=822.705 temperature=1026.032 | | Etotal =775.458 grad(E)=60.970 E(BOND)=250.896 E(ANGL)=351.844 | | E(IMPR)=85.697 E(VDW )=19.140 E(CDIH)=38.475 E(NOE )=29.404 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1614.191 E(kin)=804.755 temperature=1003.646 | | Etotal =809.436 grad(E)=63.435 E(BOND)=235.045 E(ANGL)=388.114 | | E(IMPR)=90.095 E(VDW )=20.696 E(CDIH)=54.317 E(NOE )=21.169 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1595.125 E(kin)=785.054 temperature=979.076 | | Etotal =810.071 grad(E)=65.197 E(BOND)=260.739 E(ANGL)=371.852 | | E(IMPR)=86.993 E(VDW )=21.025 E(CDIH)=45.574 E(NOE )=23.889 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1590.273 E(kin)=766.446 temperature=955.869 | | Etotal =823.827 grad(E)=64.619 E(BOND)=262.522 E(ANGL)=387.927 | | E(IMPR)=89.773 E(VDW )=19.682 E(CDIH)=42.536 E(NOE )=21.387 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1560.318 E(kin)=771.272 temperature=961.888 | | Etotal =789.046 grad(E)=63.737 E(BOND)=241.573 E(ANGL)=391.390 | | E(IMPR)=81.894 E(VDW )=21.599 E(CDIH)=29.436 E(NOE )=23.154 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1577.510 E(kin)=801.682 temperature=999.813 | | Etotal =775.828 grad(E)=63.398 E(BOND)=233.116 E(ANGL)=371.775 | | E(IMPR)=83.519 E(VDW )=21.802 E(CDIH)=33.311 E(NOE )=32.305 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1602.494 E(kin)=777.645 temperature=969.836 | | Etotal =824.848 grad(E)=62.357 E(BOND)=244.857 E(ANGL)=387.560 | | E(IMPR)=105.001 E(VDW )=21.667 E(CDIH)=29.906 E(NOE )=35.858 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1593.253 E(kin)=787.250 temperature=981.815 | | Etotal =806.004 grad(E)=64.168 E(BOND)=233.825 E(ANGL)=377.607 | | E(IMPR)=101.615 E(VDW )=24.830 E(CDIH)=42.284 E(NOE )=25.842 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1584.629 E(kin)=827.739 temperature=1032.310 | | Etotal =756.891 grad(E)=61.893 E(BOND)=238.160 E(ANGL)=347.929 | | E(IMPR)=73.593 E(VDW )=24.491 E(CDIH)=49.221 E(NOE )=23.497 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1593.354 E(kin)=782.672 temperature=976.105 | | Etotal =810.682 grad(E)=63.134 E(BOND)=259.454 E(ANGL)=360.943 | | E(IMPR)=96.611 E(VDW )=25.632 E(CDIH)=48.330 E(NOE )=19.713 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1592.418 E(kin)=845.129 temperature=1053.998 | | Etotal =747.290 grad(E)=59.495 E(BOND)=213.173 E(ANGL)=362.336 | | E(IMPR)=82.025 E(VDW )=24.388 E(CDIH)=48.484 E(NOE )=16.883 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1623.534 E(kin)=800.108 temperature=997.850 | | Etotal =823.427 grad(E)=64.708 E(BOND)=283.323 E(ANGL)=379.962 | | E(IMPR)=65.556 E(VDW )=23.864 E(CDIH)=51.220 E(NOE )=19.502 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1620.960 E(kin)=804.799 temperature=1003.701 | | Etotal =816.161 grad(E)=64.416 E(BOND)=228.527 E(ANGL)=410.083 | | E(IMPR)=80.491 E(VDW )=24.255 E(CDIH)=46.589 E(NOE )=26.217 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1620.047 E(kin)=828.728 temperature=1033.544 | | Etotal =791.319 grad(E)=64.122 E(BOND)=275.659 E(ANGL)=338.832 | | E(IMPR)=71.804 E(VDW )=23.229 E(CDIH)=53.717 E(NOE )=28.077 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1597.399 E(kin)=770.258 temperature=960.623 | | Etotal =827.142 grad(E)=62.694 E(BOND)=243.316 E(ANGL)=391.606 | | E(IMPR)=85.168 E(VDW )=25.470 E(CDIH)=48.111 E(NOE )=33.470 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1649.939 E(kin)=799.629 temperature=997.253 | | Etotal =850.310 grad(E)=67.525 E(BOND)=250.676 E(ANGL)=414.846 | | E(IMPR)=87.563 E(VDW )=25.393 E(CDIH)=47.240 E(NOE )=24.592 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1617.632 E(kin)=761.217 temperature=949.348 | | Etotal =856.415 grad(E)=65.278 E(BOND)=256.143 E(ANGL)=431.515 | | E(IMPR)=73.655 E(VDW )=26.574 E(CDIH)=54.647 E(NOE )=13.880 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1617.555 E(kin)=810.247 temperature=1010.495 | | Etotal =807.308 grad(E)=64.329 E(BOND)=246.813 E(ANGL)=387.495 | | E(IMPR)=72.870 E(VDW )=24.265 E(CDIH)=45.506 E(NOE )=30.359 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1594.466 E(kin)=815.825 temperature=1017.452 | | Etotal =778.640 grad(E)=63.563 E(BOND)=248.946 E(ANGL)=350.995 | | E(IMPR)=78.210 E(VDW )=23.271 E(CDIH)=46.580 E(NOE )=30.639 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1616.160 E(kin)=783.387 temperature=976.996 | | Etotal =832.774 grad(E)=65.077 E(BOND)=281.683 E(ANGL)=361.904 | | E(IMPR)=71.316 E(VDW )=23.714 E(CDIH)=62.965 E(NOE )=31.192 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1593.495 E(kin)=794.000 temperature=990.232 | | Etotal =799.495 grad(E)=62.913 E(BOND)=241.987 E(ANGL)=389.137 | | E(IMPR)=77.177 E(VDW )=22.875 E(CDIH)=45.945 E(NOE )=22.375 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1587.457 E(kin)=757.504 temperature=944.718 | | Etotal =829.953 grad(E)=64.847 E(BOND)=253.832 E(ANGL)=389.427 | | E(IMPR)=89.216 E(VDW )=22.033 E(CDIH)=41.776 E(NOE )=33.668 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1578.380 E(kin)=806.656 temperature=1006.017 | | Etotal =771.724 grad(E)=66.000 E(BOND)=268.125 E(ANGL)=377.645 | | E(IMPR)=55.732 E(VDW )=22.581 E(CDIH)=32.237 E(NOE )=15.404 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1584.136 E(kin)=822.422 temperature=1025.680 | | Etotal =761.714 grad(E)=61.609 E(BOND)=255.160 E(ANGL)=360.029 | | E(IMPR)=69.906 E(VDW )=22.245 E(CDIH)=27.828 E(NOE )=26.547 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1576.183 E(kin)=770.100 temperature=960.426 | | Etotal =806.083 grad(E)=65.272 E(BOND)=261.583 E(ANGL)=384.527 | | E(IMPR)=88.728 E(VDW )=22.074 E(CDIH)=24.777 E(NOE )=24.394 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1579.864 E(kin)=804.694 temperature=1003.570 | | Etotal =775.170 grad(E)=62.495 E(BOND)=261.450 E(ANGL)=346.085 | | E(IMPR)=85.169 E(VDW )=21.409 E(CDIH)=29.570 E(NOE )=31.486 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1565.331 E(kin)=836.414 temperature=1043.129 | | Etotal =728.917 grad(E)=58.484 E(BOND)=210.379 E(ANGL)=362.322 | | E(IMPR)=62.489 E(VDW )=23.062 E(CDIH)=34.401 E(NOE )=36.264 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1620.757 E(kin)=831.381 temperature=1036.852 | | Etotal =789.376 grad(E)=62.261 E(BOND)=229.739 E(ANGL)=407.049 | | E(IMPR)=65.580 E(VDW )=24.694 E(CDIH)=33.738 E(NOE )=28.575 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1613.112 E(kin)=768.340 temperature=958.231 | | Etotal =844.772 grad(E)=65.431 E(BOND)=276.489 E(ANGL)=401.215 | | E(IMPR)=81.276 E(VDW )=25.614 E(CDIH)=31.603 E(NOE )=28.574 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1572.015 E(kin)=792.778 temperature=988.709 | | Etotal =779.237 grad(E)=62.327 E(BOND)=249.881 E(ANGL)=366.657 | | E(IMPR)=81.956 E(VDW )=24.863 E(CDIH)=28.967 E(NOE )=26.912 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1558.500 E(kin)=790.341 temperature=985.669 | | Etotal =768.159 grad(E)=62.671 E(BOND)=243.859 E(ANGL)=376.768 | | E(IMPR)=74.762 E(VDW )=25.207 E(CDIH)=31.725 E(NOE )=15.837 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1565.833 E(kin)=800.649 temperature=998.525 | | Etotal =765.184 grad(E)=64.099 E(BOND)=267.309 E(ANGL)=324.147 | | E(IMPR)=93.919 E(VDW )=27.601 E(CDIH)=31.204 E(NOE )=21.004 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1566.179 E(kin)=797.689 temperature=994.834 | | Etotal =768.490 grad(E)=63.678 E(BOND)=226.235 E(ANGL)=359.840 | | E(IMPR)=111.416 E(VDW )=28.843 E(CDIH)=24.757 E(NOE )=17.398 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1582.874 E(kin)=758.238 temperature=945.633 | | Etotal =824.636 grad(E)=64.087 E(BOND)=287.241 E(ANGL)=366.486 | | E(IMPR)=82.933 E(VDW )=27.762 E(CDIH)=31.107 E(NOE )=29.107 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1588.717 E(kin)=781.827 temperature=975.052 | | Etotal =806.890 grad(E)=63.632 E(BOND)=263.458 E(ANGL)=375.455 | | E(IMPR)=83.038 E(VDW )=27.673 E(CDIH)=31.005 E(NOE )=26.262 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1603.636 E(kin)=838.881 temperature=1046.206 | | Etotal =764.754 grad(E)=62.456 E(BOND)=239.796 E(ANGL)=341.463 | | E(IMPR)=86.082 E(VDW )=26.962 E(CDIH)=46.610 E(NOE )=23.842 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1598.431 E(kin)=795.679 temperature=992.327 | | Etotal =802.752 grad(E)=62.434 E(BOND)=269.073 E(ANGL)=340.702 | | E(IMPR)=99.854 E(VDW )=26.004 E(CDIH)=38.614 E(NOE )=28.506 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1582.354 E(kin)=813.603 temperature=1014.680 | | Etotal =768.752 grad(E)=63.225 E(BOND)=258.967 E(ANGL)=354.966 | | E(IMPR)=68.432 E(VDW )=24.180 E(CDIH)=36.492 E(NOE )=25.715 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1615.135 E(kin)=817.729 temperature=1019.827 | | Etotal =797.406 grad(E)=64.629 E(BOND)=254.508 E(ANGL)=374.753 | | E(IMPR)=98.958 E(VDW )=22.449 E(CDIH)=34.014 E(NOE )=12.724 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1615.196 E(kin)=768.774 temperature=958.773 | | Etotal =846.422 grad(E)=66.525 E(BOND)=304.055 E(ANGL)=370.007 | | E(IMPR)=88.674 E(VDW )=22.993 E(CDIH)=44.010 E(NOE )=16.681 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1591.575 E(kin)=831.036 temperature=1036.422 | | Etotal =760.539 grad(E)=60.081 E(BOND)=246.309 E(ANGL)=346.308 | | E(IMPR)=74.769 E(VDW )=22.426 E(CDIH)=56.124 E(NOE )=14.603 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1604.898 E(kin)=785.281 temperature=979.358 | | Etotal =819.618 grad(E)=64.069 E(BOND)=271.643 E(ANGL)=386.222 | | E(IMPR)=74.984 E(VDW )=20.389 E(CDIH)=55.288 E(NOE )=11.091 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1620.017 E(kin)=772.000 temperature=962.795 | | Etotal =848.018 grad(E)=66.907 E(BOND)=260.539 E(ANGL)=403.588 | | E(IMPR)=94.076 E(VDW )=18.561 E(CDIH)=53.631 E(NOE )=17.622 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1619.237 E(kin)=850.434 temperature=1060.614 | | Etotal =768.803 grad(E)=64.132 E(BOND)=257.056 E(ANGL)=334.714 | | E(IMPR)=87.867 E(VDW )=17.585 E(CDIH)=51.154 E(NOE )=20.427 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1678.097 E(kin)=798.284 temperature=995.575 | | Etotal =879.814 grad(E)=66.977 E(BOND)=256.455 E(ANGL)=415.985 | | E(IMPR)=100.789 E(VDW )=18.280 E(CDIH)=68.142 E(NOE )=20.162 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1681.384 E(kin)=828.991 temperature=1033.872 | | Etotal =852.392 grad(E)=68.116 E(BOND)=267.393 E(ANGL)=377.711 | | E(IMPR)=96.434 E(VDW )=18.679 E(CDIH)=63.673 E(NOE )=28.502 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1622.487 E(kin)=833.156 temperature=1039.066 | | Etotal =789.331 grad(E)=62.796 E(BOND)=234.749 E(ANGL)=373.740 | | E(IMPR)=88.000 E(VDW )=18.160 E(CDIH)=56.633 E(NOE )=18.048 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1630.451 E(kin)=814.078 temperature=1015.273 | | Etotal =816.373 grad(E)=62.665 E(BOND)=259.586 E(ANGL)=356.170 | | E(IMPR)=83.522 E(VDW )=16.673 E(CDIH)=62.011 E(NOE )=38.411 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1607.015 E(kin)=785.503 temperature=979.636 | | Etotal =821.512 grad(E)=66.245 E(BOND)=255.251 E(ANGL)=399.948 | | E(IMPR)=86.809 E(VDW )=16.339 E(CDIH)=46.586 E(NOE )=16.579 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1598.075 E(kin)=822.423 temperature=1025.680 | | Etotal =775.652 grad(E)=65.727 E(BOND)=265.543 E(ANGL)=342.867 | | E(IMPR)=87.381 E(VDW )=17.811 E(CDIH)=45.299 E(NOE )=16.752 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1601.245 E(kin)=769.699 temperature=959.926 | | Etotal =831.546 grad(E)=68.957 E(BOND)=298.461 E(ANGL)=354.818 | | E(IMPR)=87.476 E(VDW )=19.539 E(CDIH)=52.953 E(NOE )=18.298 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1629.226 E(kin)=768.335 temperature=958.225 | | Etotal =860.891 grad(E)=69.390 E(BOND)=265.362 E(ANGL)=404.542 | | E(IMPR)=101.371 E(VDW )=20.245 E(CDIH)=49.811 E(NOE )=19.558 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1612.543 E(kin)=795.012 temperature=991.494 | | Etotal =817.531 grad(E)=64.544 E(BOND)=263.602 E(ANGL)=388.491 | | E(IMPR)=74.289 E(VDW )=22.167 E(CDIH)=42.703 E(NOE )=26.280 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1596.561 E(kin)=782.694 temperature=976.133 | | Etotal =813.866 grad(E)=68.740 E(BOND)=293.589 E(ANGL)=361.433 | | E(IMPR)=83.743 E(VDW )=21.807 E(CDIH)=32.384 E(NOE )=20.910 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1609.062 E(kin)=785.891 temperature=980.119 | | Etotal =823.172 grad(E)=67.707 E(BOND)=258.425 E(ANGL)=404.263 | | E(IMPR)=83.245 E(VDW )=23.713 E(CDIH)=32.649 E(NOE )=20.877 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1652.771 E(kin)=822.650 temperature=1025.964 | | Etotal =830.121 grad(E)=64.635 E(BOND)=248.769 E(ANGL)=431.725 | | E(IMPR)=63.550 E(VDW )=26.153 E(CDIH)=43.433 E(NOE )=16.491 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1637.957 E(kin)=820.423 temperature=1023.186 | | Etotal =817.534 grad(E)=63.270 E(BOND)=243.131 E(ANGL)=389.560 | | E(IMPR)=80.968 E(VDW )=26.106 E(CDIH)=42.558 E(NOE )=35.212 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1642.659 E(kin)=824.812 temperature=1028.660 | | Etotal =817.847 grad(E)=66.852 E(BOND)=274.439 E(ANGL)=377.915 | | E(IMPR)=81.923 E(VDW )=24.686 E(CDIH)=38.195 E(NOE )=20.689 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1616.880 E(kin)=787.666 temperature=982.333 | | Etotal =829.215 grad(E)=66.493 E(BOND)=228.623 E(ANGL)=425.374 | | E(IMPR)=96.702 E(VDW )=26.009 E(CDIH)=37.368 E(NOE )=15.139 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1631.507 E(kin)=811.655 temperature=1012.251 | | Etotal =819.852 grad(E)=65.844 E(BOND)=237.598 E(ANGL)=408.918 | | E(IMPR)=97.436 E(VDW )=23.874 E(CDIH)=35.512 E(NOE )=16.513 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1622.743 E(kin)=779.306 temperature=971.907 | | Etotal =843.437 grad(E)=68.832 E(BOND)=302.935 E(ANGL)=385.702 | | E(IMPR)=79.303 E(VDW )=25.131 E(CDIH)=35.285 E(NOE )=15.082 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1579.184 E(kin)=812.626 temperature=1013.463 | | Etotal =766.558 grad(E)=64.784 E(BOND)=223.593 E(ANGL)=398.107 | | E(IMPR)=56.304 E(VDW )=21.935 E(CDIH)=38.262 E(NOE )=28.357 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1581.525 E(kin)=810.163 temperature=1010.390 | | Etotal =771.363 grad(E)=63.955 E(BOND)=253.356 E(ANGL)=345.179 | | E(IMPR)=97.238 E(VDW )=19.477 E(CDIH)=43.712 E(NOE )=12.401 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1580.061 E(kin)=767.084 temperature=956.665 | | Etotal =812.977 grad(E)=65.542 E(BOND)=289.186 E(ANGL)=350.393 | | E(IMPR)=90.022 E(VDW )=18.353 E(CDIH)=40.519 E(NOE )=24.503 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1663.274 E(kin)=837.029 temperature=1043.897 | | Etotal =826.245 grad(E)=63.957 E(BOND)=253.851 E(ANGL)=384.084 | | E(IMPR)=98.665 E(VDW )=18.948 E(CDIH)=37.868 E(NOE )=32.827 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1613.673 E(kin)=793.097 temperature=989.107 | | Etotal =820.576 grad(E)=63.295 E(BOND)=266.575 E(ANGL)=382.638 | | E(IMPR)=98.249 E(VDW )=17.646 E(CDIH)=40.087 E(NOE )=15.381 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1628.139 E(kin)=841.858 temperature=1049.919 | | Etotal =786.281 grad(E)=63.760 E(BOND)=249.616 E(ANGL)=400.904 | | E(IMPR)=65.057 E(VDW )=17.502 E(CDIH)=44.953 E(NOE )=8.250 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1574.130 E(kin)=764.899 temperature=953.939 | | Etotal =809.231 grad(E)=68.588 E(BOND)=246.038 E(ANGL)=405.357 | | E(IMPR)=81.760 E(VDW )=16.331 E(CDIH)=45.649 E(NOE )=14.095 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1599.655 E(kin)=793.177 temperature=989.206 | | Etotal =806.478 grad(E)=63.699 E(BOND)=254.503 E(ANGL)=397.525 | | E(IMPR)=72.568 E(VDW )=16.650 E(CDIH)=54.489 E(NOE )=10.743 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1636.478 E(kin)=776.838 temperature=968.830 | | Etotal =859.640 grad(E)=67.777 E(BOND)=289.870 E(ANGL)=389.296 | | E(IMPR)=88.336 E(VDW )=18.208 E(CDIH)=52.603 E(NOE )=21.326 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1648.782 E(kin)=817.434 temperature=1019.459 | | Etotal =831.347 grad(E)=64.444 E(BOND)=286.835 E(ANGL)=361.339 | | E(IMPR)=102.214 E(VDW )=18.318 E(CDIH)=50.135 E(NOE )=12.507 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1650.124 E(kin)=802.299 temperature=1000.583 | | Etotal =847.825 grad(E)=67.498 E(BOND)=295.152 E(ANGL)=397.205 | | E(IMPR)=70.390 E(VDW )=18.317 E(CDIH)=53.311 E(NOE )=13.450 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1633.162 E(kin)=794.975 temperature=991.448 | | Etotal =838.187 grad(E)=68.078 E(BOND)=265.414 E(ANGL)=408.110 | | E(IMPR)=61.330 E(VDW )=20.884 E(CDIH)=66.160 E(NOE )=16.290 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1641.052 E(kin)=794.073 temperature=990.324 | | Etotal =846.979 grad(E)=67.542 E(BOND)=303.536 E(ANGL)=361.430 | | E(IMPR)=82.311 E(VDW )=22.920 E(CDIH)=59.293 E(NOE )=17.490 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1636.109 E(kin)=765.598 temperature=954.811 | | Etotal =870.511 grad(E)=67.853 E(BOND)=274.857 E(ANGL)=429.905 | | E(IMPR)=77.389 E(VDW )=22.092 E(CDIH)=49.465 E(NOE )=16.803 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1631.430 E(kin)=811.079 temperature=1011.532 | | Etotal =820.352 grad(E)=63.372 E(BOND)=278.035 E(ANGL)=387.990 | | E(IMPR)=70.071 E(VDW )=19.947 E(CDIH)=42.285 E(NOE )=22.023 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1613.325 E(kin)=813.299 temperature=1014.302 | | Etotal =800.026 grad(E)=66.552 E(BOND)=271.741 E(ANGL)=366.241 | | E(IMPR)=80.678 E(VDW )=18.312 E(CDIH)=43.092 E(NOE )=19.962 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1634.765 E(kin)=822.031 temperature=1025.192 | | Etotal =812.734 grad(E)=65.533 E(BOND)=269.355 E(ANGL)=364.221 | | E(IMPR)=93.943 E(VDW )=18.453 E(CDIH)=39.297 E(NOE )=27.466 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1624.879 E(kin)=788.815 temperature=983.766 | | Etotal =836.064 grad(E)=64.333 E(BOND)=272.635 E(ANGL)=394.146 | | E(IMPR)=97.537 E(VDW )=19.107 E(CDIH)=34.836 E(NOE )=17.803 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1617.644 E(kin)=840.162 temperature=1047.803 | | Etotal =777.483 grad(E)=62.665 E(BOND)=256.667 E(ANGL)=359.540 | | E(IMPR)=81.981 E(VDW )=18.261 E(CDIH)=49.466 E(NOE )=11.567 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1646.156 E(kin)=788.346 temperature=983.182 | | Etotal =857.810 grad(E)=66.609 E(BOND)=287.990 E(ANGL)=376.955 | | E(IMPR)=96.350 E(VDW )=18.199 E(CDIH)=52.001 E(NOE )=26.315 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1605.479 E(kin)=817.258 temperature=1019.239 | | Etotal =788.221 grad(E)=65.498 E(BOND)=278.905 E(ANGL)=355.855 | | E(IMPR)=76.483 E(VDW )=17.092 E(CDIH)=35.558 E(NOE )=24.329 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1565.288 E(kin)=798.020 temperature=995.247 | | Etotal =767.267 grad(E)=65.316 E(BOND)=287.564 E(ANGL)=340.279 | | E(IMPR)=75.064 E(VDW )=17.072 E(CDIH)=35.956 E(NOE )=11.332 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1612.550 E(kin)=807.127 temperature=1006.604 | | Etotal =805.424 grad(E)=64.521 E(BOND)=276.541 E(ANGL)=381.704 | | E(IMPR)=83.276 E(VDW )=17.888 E(CDIH)=30.753 E(NOE )=15.261 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1617.145 E(kin)=803.207 temperature=1001.715 | | Etotal =813.938 grad(E)=67.152 E(BOND)=256.511 E(ANGL)=390.192 | | E(IMPR)=95.605 E(VDW )=17.723 E(CDIH)=35.320 E(NOE )=18.588 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1626.802 E(kin)=765.800 temperature=955.063 | | Etotal =861.002 grad(E)=68.287 E(BOND)=282.171 E(ANGL)=410.272 | | E(IMPR)=95.642 E(VDW )=18.082 E(CDIH)=32.012 E(NOE )=22.822 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1604.607 E(kin)=807.538 temperature=1007.117 | | Etotal =797.069 grad(E)=66.640 E(BOND)=270.585 E(ANGL)=372.899 | | E(IMPR)=73.657 E(VDW )=18.829 E(CDIH)=37.261 E(NOE )=23.839 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1611.020 E(kin)=833.598 temperature=1039.618 | | Etotal =777.422 grad(E)=66.598 E(BOND)=278.799 E(ANGL)=343.654 | | E(IMPR)=78.293 E(VDW )=17.852 E(CDIH)=36.079 E(NOE )=22.746 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1588.522 E(kin)=813.499 temperature=1014.551 | | Etotal =775.022 grad(E)=64.624 E(BOND)=252.317 E(ANGL)=370.785 | | E(IMPR)=85.222 E(VDW )=17.518 E(CDIH)=30.161 E(NOE )=19.019 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1574.932 E(kin)=810.878 temperature=1011.282 | | Etotal =764.054 grad(E)=65.739 E(BOND)=242.054 E(ANGL)=371.927 | | E(IMPR)=71.213 E(VDW )=16.913 E(CDIH)=28.798 E(NOE )=33.149 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1577.824 E(kin)=841.554 temperature=1049.540 | | Etotal =736.270 grad(E)=63.964 E(BOND)=256.443 E(ANGL)=352.759 | | E(IMPR)=59.362 E(VDW )=16.089 E(CDIH)=33.631 E(NOE )=17.986 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1605.439 E(kin)=763.411 temperature=952.084 | | Etotal =842.028 grad(E)=68.056 E(BOND)=256.628 E(ANGL)=414.630 | | E(IMPR)=93.962 E(VDW )=16.072 E(CDIH)=32.489 E(NOE )=28.247 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1587.563 E(kin)=812.259 temperature=1013.005 | | Etotal =775.303 grad(E)=67.210 E(BOND)=294.386 E(ANGL)=343.440 | | E(IMPR)=78.861 E(VDW )=13.982 E(CDIH)=26.776 E(NOE )=17.858 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1618.590 E(kin)=794.446 temperature=990.790 | | Etotal =824.144 grad(E)=68.659 E(BOND)=276.314 E(ANGL)=391.933 | | E(IMPR)=87.214 E(VDW )=14.693 E(CDIH)=36.245 E(NOE )=17.746 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1582.360 E(kin)=777.888 temperature=970.139 | | Etotal =804.472 grad(E)=66.731 E(BOND)=271.588 E(ANGL)=384.641 | | E(IMPR)=85.933 E(VDW )=14.109 E(CDIH)=29.901 E(NOE )=18.301 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1583.591 E(kin)=767.060 temperature=956.635 | | Etotal =816.531 grad(E)=67.226 E(BOND)=292.760 E(ANGL)=379.292 | | E(IMPR)=86.908 E(VDW )=15.528 E(CDIH)=26.597 E(NOE )=15.446 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1615.721 E(kin)=800.684 temperature=998.569 | | Etotal =815.037 grad(E)=68.025 E(BOND)=259.906 E(ANGL)=395.022 | | E(IMPR)=77.921 E(VDW )=17.467 E(CDIH)=39.326 E(NOE )=25.394 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1648.141 E(kin)=774.937 temperature=966.458 | | Etotal =873.204 grad(E)=66.727 E(BOND)=270.516 E(ANGL)=441.081 | | E(IMPR)=89.641 E(VDW )=17.398 E(CDIH)=35.824 E(NOE )=18.743 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1614.972 E(kin)=801.439 temperature=999.511 | | Etotal =813.533 grad(E)=67.362 E(BOND)=280.844 E(ANGL)=380.402 | | E(IMPR)=77.473 E(VDW )=15.260 E(CDIH)=28.649 E(NOE )=30.905 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1635.826 E(kin)=794.942 temperature=991.408 | | Etotal =840.884 grad(E)=69.304 E(BOND)=293.145 E(ANGL)=398.591 | | E(IMPR)=80.951 E(VDW )=14.309 E(CDIH)=23.408 E(NOE )=30.479 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1608.191 E(kin)=794.623 temperature=991.010 | | Etotal =813.568 grad(E)=68.986 E(BOND)=307.539 E(ANGL)=357.279 | | E(IMPR)=72.547 E(VDW )=14.739 E(CDIH)=36.948 E(NOE )=24.517 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1610.401 E(kin)=797.635 temperature=994.766 | | Etotal =812.766 grad(E)=66.931 E(BOND)=269.891 E(ANGL)=400.921 | | E(IMPR)=72.960 E(VDW )=13.918 E(CDIH)=37.228 E(NOE )=17.847 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1616.863 E(kin)=843.795 temperature=1052.334 | | Etotal =773.069 grad(E)=65.678 E(BOND)=265.161 E(ANGL)=368.628 | | E(IMPR)=64.263 E(VDW )=14.145 E(CDIH)=42.074 E(NOE )=18.797 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1618.954 E(kin)=820.230 temperature=1022.945 | | Etotal =798.724 grad(E)=66.137 E(BOND)=271.414 E(ANGL)=385.484 | | E(IMPR)=61.046 E(VDW )=14.362 E(CDIH)=44.907 E(NOE )=21.511 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1617.484 E(kin)=838.030 temperature=1045.144 | | Etotal =779.454 grad(E)=66.869 E(BOND)=275.903 E(ANGL)=336.324 | | E(IMPR)=87.886 E(VDW )=14.559 E(CDIH)=44.132 E(NOE )=20.650 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1622.871 E(kin)=824.284 temperature=1028.001 | | Etotal =798.587 grad(E)=65.598 E(BOND)=290.372 E(ANGL)=347.992 | | E(IMPR)=73.375 E(VDW )=16.006 E(CDIH)=35.911 E(NOE )=34.931 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1633.786 E(kin)=820.633 temperature=1023.448 | | Etotal =813.153 grad(E)=68.987 E(BOND)=287.622 E(ANGL)=356.632 | | E(IMPR)=89.653 E(VDW )=16.094 E(CDIH)=30.493 E(NOE )=32.658 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1628.440 E(kin)=808.802 temperature=1008.693 | | Etotal =819.638 grad(E)=69.448 E(BOND)=262.142 E(ANGL)=406.285 | | E(IMPR)=79.983 E(VDW )=15.868 E(CDIH)=40.703 E(NOE )=14.657 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1601.065 E(kin)=825.141 temperature=1029.070 | | Etotal =775.924 grad(E)=67.094 E(BOND)=251.688 E(ANGL)=381.886 | | E(IMPR)=64.332 E(VDW )=16.820 E(CDIH)=48.516 E(NOE )=12.682 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1647.609 E(kin)=816.071 temperature=1017.759 | | Etotal =831.538 grad(E)=70.857 E(BOND)=314.173 E(ANGL)=352.634 | | E(IMPR)=75.910 E(VDW )=17.927 E(CDIH)=55.919 E(NOE )=14.974 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1634.033 E(kin)=795.086 temperature=991.587 | | Etotal =838.947 grad(E)=67.596 E(BOND)=298.137 E(ANGL)=379.632 | | E(IMPR)=64.915 E(VDW )=17.659 E(CDIH)=55.692 E(NOE )=22.912 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1624.117 E(kin)=810.639 temperature=1010.985 | | Etotal =813.478 grad(E)=70.659 E(BOND)=281.972 E(ANGL)=386.637 | | E(IMPR)=70.497 E(VDW )=18.968 E(CDIH)=43.095 E(NOE )=12.308 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1585.109 E(kin)=786.664 temperature=981.083 | | Etotal =798.445 grad(E)=66.272 E(BOND)=256.188 E(ANGL)=405.080 | | E(IMPR)=71.238 E(VDW )=19.749 E(CDIH)=34.922 E(NOE )=11.270 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1594.661 E(kin)=796.897 temperature=993.846 | | Etotal =797.764 grad(E)=66.874 E(BOND)=273.818 E(ANGL)=371.940 | | E(IMPR)=71.721 E(VDW )=20.219 E(CDIH)=42.615 E(NOE )=17.452 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1612.897 E(kin)=771.863 temperature=962.625 | | Etotal =841.035 grad(E)=67.167 E(BOND)=297.883 E(ANGL)=384.339 | | E(IMPR)=80.342 E(VDW )=23.334 E(CDIH)=33.275 E(NOE )=21.862 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1633.203 E(kin)=796.953 temperature=993.915 | | Etotal =836.250 grad(E)=66.443 E(BOND)=251.032 E(ANGL)=404.761 | | E(IMPR)=89.155 E(VDW )=26.448 E(CDIH)=31.927 E(NOE )=32.927 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1662.750 E(kin)=808.106 temperature=1007.826 | | Etotal =854.644 grad(E)=68.545 E(BOND)=252.023 E(ANGL)=421.426 | | E(IMPR)=89.674 E(VDW )=27.899 E(CDIH)=38.028 E(NOE )=25.593 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1637.290 E(kin)=793.650 temperature=989.796 | | Etotal =843.640 grad(E)=67.742 E(BOND)=292.384 E(ANGL)=377.619 | | E(IMPR)=85.739 E(VDW )=25.416 E(CDIH)=40.693 E(NOE )=21.790 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1623.230 E(kin)=779.691 temperature=972.388 | | Etotal =843.538 grad(E)=68.330 E(BOND)=290.350 E(ANGL)=371.970 | | E(IMPR)=87.842 E(VDW )=25.034 E(CDIH)=39.277 E(NOE )=29.066 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1631.511 E(kin)=806.791 temperature=1006.186 | | Etotal =824.719 grad(E)=67.705 E(BOND)=289.334 E(ANGL)=380.653 | | E(IMPR)=77.515 E(VDW )=25.300 E(CDIH)=37.068 E(NOE )=14.850 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1615.183 E(kin)=788.941 temperature=983.924 | | Etotal =826.242 grad(E)=70.435 E(BOND)=306.929 E(ANGL)=364.840 | | E(IMPR)=95.044 E(VDW )=22.767 E(CDIH)=26.953 E(NOE )=9.708 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1591.691 E(kin)=795.092 temperature=991.595 | | Etotal =796.599 grad(E)=66.775 E(BOND)=259.620 E(ANGL)=371.546 | | E(IMPR)=94.433 E(VDW )=22.470 E(CDIH)=27.947 E(NOE )=20.582 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1608.823 E(kin)=822.648 temperature=1025.961 | | Etotal =786.175 grad(E)=68.556 E(BOND)=274.394 E(ANGL)=379.685 | | E(IMPR)=63.444 E(VDW )=22.130 E(CDIH)=34.525 E(NOE )=11.997 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1608.955 E(kin)=820.890 temperature=1023.768 | | Etotal =788.065 grad(E)=68.010 E(BOND)=276.051 E(ANGL)=346.224 | | E(IMPR)=85.043 E(VDW )=21.834 E(CDIH)=37.555 E(NOE )=21.358 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1609.256 E(kin)=817.334 temperature=1019.334 | | Etotal =791.922 grad(E)=66.066 E(BOND)=264.882 E(ANGL)=376.190 | | E(IMPR)=82.761 E(VDW )=22.073 E(CDIH)=33.134 E(NOE )=12.882 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1608.785 E(kin)=808.492 temperature=1008.307 | | Etotal =800.292 grad(E)=66.851 E(BOND)=254.390 E(ANGL)=412.948 | | E(IMPR)=73.020 E(VDW )=22.414 E(CDIH)=28.268 E(NOE )=9.252 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1620.993 E(kin)=857.333 temperature=1069.219 | | Etotal =763.659 grad(E)=67.704 E(BOND)=260.412 E(ANGL)=354.639 | | E(IMPR)=81.875 E(VDW )=21.425 E(CDIH)=32.272 E(NOE )=13.037 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1618.802 E(kin)=791.656 temperature=987.309 | | Etotal =827.147 grad(E)=71.026 E(BOND)=308.918 E(ANGL)=362.656 | | E(IMPR)=76.337 E(VDW )=20.331 E(CDIH)=39.274 E(NOE )=19.631 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1582.474 E(kin)=818.976 temperature=1021.382 | | Etotal =763.497 grad(E)=68.499 E(BOND)=269.345 E(ANGL)=355.375 | | E(IMPR)=78.172 E(VDW )=20.791 E(CDIH)=29.991 E(NOE )=9.823 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1579.388 E(kin)=812.500 temperature=1013.305 | | Etotal =766.888 grad(E)=65.135 E(BOND)=254.172 E(ANGL)=367.120 | | E(IMPR)=75.176 E(VDW )=21.039 E(CDIH)=31.266 E(NOE )=18.115 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1580.310 E(kin)=750.458 temperature=935.930 | | Etotal =829.852 grad(E)=70.429 E(BOND)=307.457 E(ANGL)=382.235 | | E(IMPR)=65.890 E(VDW )=24.424 E(CDIH)=37.325 E(NOE )=12.522 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1601.675 E(kin)=788.201 temperature=983.001 | | Etotal =813.475 grad(E)=67.508 E(BOND)=268.156 E(ANGL)=398.457 | | E(IMPR)=74.796 E(VDW )=27.182 E(CDIH)=34.729 E(NOE )=10.154 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1620.042 E(kin)=815.372 temperature=1016.886 | | Etotal =804.670 grad(E)=64.937 E(BOND)=285.786 E(ANGL)=355.991 | | E(IMPR)=81.107 E(VDW )=26.738 E(CDIH)=37.302 E(NOE )=17.745 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1616.429 E(kin)=789.227 temperature=984.281 | | Etotal =827.201 grad(E)=67.688 E(BOND)=275.959 E(ANGL)=378.249 | | E(IMPR)=82.235 E(VDW )=23.066 E(CDIH)=41.605 E(NOE )=26.088 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1614.756 E(kin)=749.428 temperature=934.645 | | Etotal =865.329 grad(E)=70.339 E(BOND)=306.304 E(ANGL)=413.844 | | E(IMPR)=63.607 E(VDW )=23.866 E(CDIH)=44.923 E(NOE )=12.785 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1623.741 E(kin)=835.158 temperature=1041.563 | | Etotal =788.583 grad(E)=68.217 E(BOND)=286.567 E(ANGL)=355.492 | | E(IMPR)=60.389 E(VDW )=23.942 E(CDIH)=43.316 E(NOE )=18.877 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1641.339 E(kin)=787.733 temperature=982.417 | | Etotal =853.606 grad(E)=67.475 E(BOND)=264.414 E(ANGL)=430.386 | | E(IMPR)=72.375 E(VDW )=27.305 E(CDIH)=35.911 E(NOE )=23.215 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1628.110 E(kin)=787.516 temperature=982.147 | | Etotal =840.594 grad(E)=68.815 E(BOND)=283.463 E(ANGL)=377.552 | | E(IMPR)=105.383 E(VDW )=25.178 E(CDIH)=35.454 E(NOE )=13.563 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1636.164 E(kin)=762.040 temperature=950.374 | | Etotal =874.124 grad(E)=70.643 E(BOND)=289.007 E(ANGL)=416.988 | | E(IMPR)=82.764 E(VDW )=24.019 E(CDIH)=39.632 E(NOE )=21.715 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1606.574 E(kin)=812.378 temperature=1013.153 | | Etotal =794.196 grad(E)=65.121 E(BOND)=250.703 E(ANGL)=377.643 | | E(IMPR)=91.699 E(VDW )=22.240 E(CDIH)=32.335 E(NOE )=19.576 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1595.003 E(kin)=762.139 temperature=950.498 | | Etotal =832.864 grad(E)=67.645 E(BOND)=268.475 E(ANGL)=396.613 | | E(IMPR)=96.105 E(VDW )=19.346 E(CDIH)=24.491 E(NOE )=27.834 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1602.200 E(kin)=764.298 temperature=953.190 | | Etotal =837.902 grad(E)=69.952 E(BOND)=289.090 E(ANGL)=404.144 | | E(IMPR)=78.994 E(VDW )=18.940 E(CDIH)=30.336 E(NOE )=16.399 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1590.987 E(kin)=794.307 temperature=990.616 | | Etotal =796.680 grad(E)=68.606 E(BOND)=258.807 E(ANGL)=403.516 | | E(IMPR)=70.989 E(VDW )=17.788 E(CDIH)=24.686 E(NOE )=20.894 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1573.762 E(kin)=761.831 temperature=950.114 | | Etotal =811.931 grad(E)=69.550 E(BOND)=281.364 E(ANGL)=391.608 | | E(IMPR)=76.452 E(VDW )=16.137 E(CDIH)=28.569 E(NOE )=17.801 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1595.397 E(kin)=846.707 temperature=1055.966 | | Etotal =748.690 grad(E)=64.677 E(BOND)=276.150 E(ANGL)=335.556 | | E(IMPR)=77.809 E(VDW )=15.194 E(CDIH)=23.168 E(NOE )=20.813 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1580.417 E(kin)=817.035 temperature=1018.961 | | Etotal =763.382 grad(E)=62.207 E(BOND)=273.193 E(ANGL)=364.056 | | E(IMPR)=68.965 E(VDW )=15.361 E(CDIH)=30.407 E(NOE )=11.400 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1591.213 E(kin)=821.387 temperature=1024.389 | | Etotal =769.826 grad(E)=64.569 E(BOND)=260.066 E(ANGL)=367.721 | | E(IMPR)=81.405 E(VDW )=16.406 E(CDIH)=23.932 E(NOE )=20.296 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1598.726 E(kin)=804.820 temperature=1003.728 | | Etotal =793.906 grad(E)=66.125 E(BOND)=287.215 E(ANGL)=364.564 | | E(IMPR)=73.658 E(VDW )=14.391 E(CDIH)=23.524 E(NOE )=30.555 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1591.188 E(kin)=774.450 temperature=965.851 | | Etotal =816.738 grad(E)=65.704 E(BOND)=285.974 E(ANGL)=397.413 | | E(IMPR)=75.640 E(VDW )=15.187 E(CDIH)=20.714 E(NOE )=21.811 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1583.300 E(kin)=784.776 temperature=978.730 | | Etotal =798.524 grad(E)=67.444 E(BOND)=270.031 E(ANGL)=370.828 | | E(IMPR)=86.056 E(VDW )=15.820 E(CDIH)=21.131 E(NOE )=34.657 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1587.365 E(kin)=804.072 temperature=1002.794 | | Etotal =783.293 grad(E)=66.799 E(BOND)=298.752 E(ANGL)=347.654 | | E(IMPR)=71.123 E(VDW )=17.029 E(CDIH)=33.112 E(NOE )=15.623 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1595.138 E(kin)=770.680 temperature=961.150 | | Etotal =824.458 grad(E)=68.061 E(BOND)=295.322 E(ANGL)=377.320 | | E(IMPR)=77.019 E(VDW )=15.618 E(CDIH)=35.891 E(NOE )=23.287 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1570.352 E(kin)=772.008 temperature=962.805 | | Etotal =798.344 grad(E)=68.691 E(BOND)=277.760 E(ANGL)=379.569 | | E(IMPR)=91.215 E(VDW )=14.815 E(CDIH)=23.441 E(NOE )=11.544 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1570.348 E(kin)=847.124 temperature=1056.486 | | Etotal =723.224 grad(E)=66.996 E(BOND)=244.232 E(ANGL)=365.309 | | E(IMPR)=68.463 E(VDW )=13.603 E(CDIH)=26.743 E(NOE )=4.875 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1580.916 E(kin)=806.138 temperature=1005.370 | | Etotal =774.778 grad(E)=65.595 E(BOND)=255.363 E(ANGL)=362.493 | | E(IMPR)=85.051 E(VDW )=14.343 E(CDIH)=39.174 E(NOE )=18.354 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1581.122 E(kin)=818.834 temperature=1021.204 | | Etotal =762.288 grad(E)=66.272 E(BOND)=257.636 E(ANGL)=373.737 | | E(IMPR)=69.657 E(VDW )=15.053 E(CDIH)=31.351 E(NOE )=14.855 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1585.492 E(kin)=766.453 temperature=955.878 | | Etotal =819.039 grad(E)=67.021 E(BOND)=250.205 E(ANGL)=417.195 | | E(IMPR)=91.777 E(VDW )=15.432 E(CDIH)=27.536 E(NOE )=16.895 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1593.546 E(kin)=803.174 temperature=1001.675 | | Etotal =790.372 grad(E)=65.728 E(BOND)=253.675 E(ANGL)=382.768 | | E(IMPR)=80.355 E(VDW )=16.410 E(CDIH)=34.050 E(NOE )=23.113 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1604.181 E(kin)=806.795 temperature=1006.190 | | Etotal =797.386 grad(E)=69.184 E(BOND)=282.642 E(ANGL)=363.230 | | E(IMPR)=85.730 E(VDW )=17.318 E(CDIH)=28.219 E(NOE )=20.247 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1596.847 E(kin)=829.375 temperature=1034.351 | | Etotal =767.472 grad(E)=64.693 E(BOND)=262.297 E(ANGL)=348.041 | | E(IMPR)=82.245 E(VDW )=16.724 E(CDIH)=36.497 E(NOE )=21.668 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1617.414 E(kin)=806.036 temperature=1005.243 | | Etotal =811.379 grad(E)=65.879 E(BOND)=289.293 E(ANGL)=375.562 | | E(IMPR)=68.088 E(VDW )=16.125 E(CDIH)=40.344 E(NOE )=21.967 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1612.303 E(kin)=801.831 temperature=999.999 | | Etotal =810.472 grad(E)=65.866 E(BOND)=270.414 E(ANGL)=366.700 | | E(IMPR)=97.574 E(VDW )=17.761 E(CDIH)=38.057 E(NOE )=19.966 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1595.177 E(kin)=786.692 temperature=981.119 | | Etotal =808.485 grad(E)=66.585 E(BOND)=276.409 E(ANGL)=379.580 | | E(IMPR)=89.031 E(VDW )=16.817 E(CDIH)=37.322 E(NOE )=9.325 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1605.184 E(kin)=806.831 temperature=1006.235 | | Etotal =798.352 grad(E)=67.226 E(BOND)=279.552 E(ANGL)=343.884 | | E(IMPR)=87.771 E(VDW )=16.826 E(CDIH)=40.813 E(NOE )=29.506 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1619.979 E(kin)=812.916 temperature=1013.824 | | Etotal =807.064 grad(E)=66.498 E(BOND)=287.165 E(ANGL)=361.862 | | E(IMPR)=64.131 E(VDW )=16.905 E(CDIH)=43.789 E(NOE )=33.212 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1645.019 E(kin)=823.597 temperature=1027.145 | | Etotal =821.422 grad(E)=67.846 E(BOND)=273.757 E(ANGL)=388.956 | | E(IMPR)=70.376 E(VDW )=15.936 E(CDIH)=39.170 E(NOE )=33.226 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1625.826 E(kin)=805.339 temperature=1004.374 | | Etotal =820.488 grad(E)=68.370 E(BOND)=262.052 E(ANGL)=398.241 | | E(IMPR)=74.142 E(VDW )=14.755 E(CDIH)=46.843 E(NOE )=24.455 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1599.285 E(kin)=807.365 temperature=1006.901 | | Etotal =791.920 grad(E)=65.939 E(BOND)=270.376 E(ANGL)=375.921 | | E(IMPR)=69.546 E(VDW )=13.296 E(CDIH)=46.846 E(NOE )=15.935 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1575.710 E(kin)=749.932 temperature=935.274 | | Etotal =825.778 grad(E)=67.568 E(BOND)=277.384 E(ANGL)=404.319 | | E(IMPR)=87.216 E(VDW )=13.698 E(CDIH)=31.660 E(NOE )=11.500 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1558.836 E(kin)=806.721 temperature=1006.098 | | Etotal =752.115 grad(E)=64.731 E(BOND)=233.571 E(ANGL)=392.789 | | E(IMPR)=69.247 E(VDW )=15.375 E(CDIH)=26.291 E(NOE )=14.841 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1571.442 E(kin)=804.266 temperature=1003.037 | | Etotal =767.175 grad(E)=67.735 E(BOND)=308.861 E(ANGL)=321.708 | | E(IMPR)=73.069 E(VDW )=16.931 E(CDIH)=25.586 E(NOE )=21.021 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1562.453 E(kin)=810.843 temperature=1011.239 | | Etotal =751.609 grad(E)=63.893 E(BOND)=256.102 E(ANGL)=367.376 | | E(IMPR)=69.455 E(VDW )=19.116 E(CDIH)=26.165 E(NOE )=13.395 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1581.860 E(kin)=823.893 temperature=1027.514 | | Etotal =757.967 grad(E)=65.943 E(BOND)=263.882 E(ANGL)=360.804 | | E(IMPR)=69.348 E(VDW )=19.305 E(CDIH)=28.761 E(NOE )=15.868 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1556.024 E(kin)=809.140 temperature=1009.115 | | Etotal =746.884 grad(E)=64.081 E(BOND)=248.507 E(ANGL)=363.529 | | E(IMPR)=81.245 E(VDW )=17.992 E(CDIH)=23.105 E(NOE )=12.506 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2781.940 E(kin)=833.518 temperature=1039.517 | | Etotal =1948.423 grad(E)=156.122 E(BOND)=273.908 E(ANGL)=855.621 | | E(IMPR)=774.437 E(VDW )=16.963 E(CDIH)=17.510 E(NOE )=9.985 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1792.718 E(kin)=909.372 temperature=1134.119 | | Etotal =883.346 grad(E)=95.008 E(BOND)=284.027 E(ANGL)=394.715 | | E(IMPR)=139.580 E(VDW )=18.133 E(CDIH)=21.349 E(NOE )=25.541 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1708.673 E(kin)=795.350 temperature=991.917 | | Etotal =913.323 grad(E)=99.501 E(BOND)=297.877 E(ANGL)=405.166 | | E(IMPR)=153.995 E(VDW )=18.111 E(CDIH)=24.814 E(NOE )=13.360 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1679.555 E(kin)=802.462 temperature=1000.787 | | Etotal =877.093 grad(E)=100.445 E(BOND)=251.422 E(ANGL)=392.906 | | E(IMPR)=172.454 E(VDW )=17.325 E(CDIH)=21.030 E(NOE )=21.956 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1685.003 E(kin)=795.568 temperature=992.188 | | Etotal =889.435 grad(E)=98.697 E(BOND)=293.184 E(ANGL)=437.228 | | E(IMPR)=96.031 E(VDW )=17.222 E(CDIH)=27.867 E(NOE )=17.902 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1721.547 E(kin)=788.332 temperature=983.165 | | Etotal =933.215 grad(E)=103.724 E(BOND)=282.020 E(ANGL)=420.700 | | E(IMPR)=160.133 E(VDW )=17.780 E(CDIH)=38.249 E(NOE )=14.333 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1714.559 E(kin)=777.227 temperature=969.314 | | Etotal =937.332 grad(E)=101.497 E(BOND)=305.809 E(ANGL)=422.260 | | E(IMPR)=124.505 E(VDW )=20.086 E(CDIH)=44.428 E(NOE )=20.243 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1730.587 E(kin)=774.341 temperature=965.716 | | Etotal =956.246 grad(E)=101.278 E(BOND)=322.678 E(ANGL)=402.243 | | E(IMPR)=142.908 E(VDW )=18.841 E(CDIH)=51.201 E(NOE )=18.375 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1706.755 E(kin)=823.311 temperature=1026.788 | | Etotal =883.444 grad(E)=100.537 E(BOND)=277.542 E(ANGL)=397.843 | | E(IMPR)=122.725 E(VDW )=18.182 E(CDIH)=44.294 E(NOE )=22.858 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1713.834 E(kin)=827.507 temperature=1032.021 | | Etotal =886.327 grad(E)=99.835 E(BOND)=283.788 E(ANGL)=415.306 | | E(IMPR)=113.920 E(VDW )=16.915 E(CDIH)=40.214 E(NOE )=16.184 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1716.275 E(kin)=799.915 temperature=997.610 | | Etotal =916.359 grad(E)=101.678 E(BOND)=298.180 E(ANGL)=419.469 | | E(IMPR)=128.963 E(VDW )=14.544 E(CDIH)=41.618 E(NOE )=13.586 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1707.849 E(kin)=801.643 temperature=999.765 | | Etotal =906.205 grad(E)=98.909 E(BOND)=287.687 E(ANGL)=441.011 | | E(IMPR)=102.973 E(VDW )=13.889 E(CDIH)=37.675 E(NOE )=22.969 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1698.583 E(kin)=751.850 temperature=937.666 | | Etotal =946.733 grad(E)=104.692 E(BOND)=330.777 E(ANGL)=413.786 | | E(IMPR)=121.605 E(VDW )=14.759 E(CDIH)=36.982 E(NOE )=28.823 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1683.834 E(kin)=825.440 temperature=1029.443 | | Etotal =858.393 grad(E)=96.373 E(BOND)=291.967 E(ANGL)=381.950 | | E(IMPR)=108.546 E(VDW )=15.114 E(CDIH)=38.940 E(NOE )=21.877 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1742.111 E(kin)=776.465 temperature=968.364 | | Etotal =965.646 grad(E)=101.292 E(BOND)=288.501 E(ANGL)=467.994 | | E(IMPR)=118.321 E(VDW )=14.125 E(CDIH)=42.991 E(NOE )=33.714 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1724.937 E(kin)=778.509 temperature=970.913 | | Etotal =946.429 grad(E)=101.267 E(BOND)=286.094 E(ANGL)=455.138 | | E(IMPR)=132.417 E(VDW )=14.453 E(CDIH)=30.737 E(NOE )=27.590 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1729.569 E(kin)=816.219 temperature=1017.943 | | Etotal =913.350 grad(E)=100.791 E(BOND)=291.545 E(ANGL)=435.484 | | E(IMPR)=104.374 E(VDW )=14.458 E(CDIH)=27.938 E(NOE )=39.551 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1726.207 E(kin)=801.988 temperature=1000.195 | | Etotal =924.219 grad(E)=98.462 E(BOND)=302.305 E(ANGL)=424.102 | | E(IMPR)=124.944 E(VDW )=15.481 E(CDIH)=31.589 E(NOE )=25.798 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1734.293 E(kin)=811.859 temperature=1012.506 | | Etotal =922.434 grad(E)=99.467 E(BOND)=306.081 E(ANGL)=395.514 | | E(IMPR)=146.760 E(VDW )=15.249 E(CDIH)=39.139 E(NOE )=19.692 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1725.887 E(kin)=790.528 temperature=985.903 | | Etotal =935.358 grad(E)=102.562 E(BOND)=307.655 E(ANGL)=400.742 | | E(IMPR)=143.152 E(VDW )=16.159 E(CDIH)=39.848 E(NOE )=27.803 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1730.292 E(kin)=772.933 temperature=963.959 | | Etotal =957.359 grad(E)=102.913 E(BOND)=309.083 E(ANGL)=443.503 | | E(IMPR)=127.421 E(VDW )=15.133 E(CDIH)=38.942 E(NOE )=23.276 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1763.098 E(kin)=796.414 temperature=993.244 | | Etotal =966.684 grad(E)=107.705 E(BOND)=309.211 E(ANGL)=425.009 | | E(IMPR)=150.266 E(VDW )=16.056 E(CDIH)=41.817 E(NOE )=24.325 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1741.990 E(kin)=813.360 temperature=1014.378 | | Etotal =928.630 grad(E)=98.302 E(BOND)=270.613 E(ANGL)=457.458 | | E(IMPR)=118.132 E(VDW )=16.432 E(CDIH)=42.629 E(NOE )=23.366 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1722.586 E(kin)=806.793 temperature=1006.187 | | Etotal =915.794 grad(E)=102.311 E(BOND)=307.404 E(ANGL)=402.877 | | E(IMPR)=124.444 E(VDW )=15.693 E(CDIH)=40.203 E(NOE )=25.172 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1742.865 E(kin)=783.574 temperature=977.230 | | Etotal =959.291 grad(E)=101.731 E(BOND)=325.474 E(ANGL)=429.627 | | E(IMPR)=126.572 E(VDW )=13.865 E(CDIH)=38.002 E(NOE )=25.751 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1749.785 E(kin)=762.954 temperature=951.514 | | Etotal =986.831 grad(E)=103.836 E(BOND)=347.743 E(ANGL)=433.139 | | E(IMPR)=131.517 E(VDW )=16.342 E(CDIH)=36.498 E(NOE )=21.593 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1752.260 E(kin)=806.575 temperature=1005.916 | | Etotal =945.685 grad(E)=103.048 E(BOND)=314.100 E(ANGL)=393.242 | | E(IMPR)=161.525 E(VDW )=15.886 E(CDIH)=38.009 E(NOE )=22.922 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1745.435 E(kin)=817.883 temperature=1020.019 | | Etotal =927.552 grad(E)=107.844 E(BOND)=306.732 E(ANGL)=396.361 | | E(IMPR)=145.863 E(VDW )=16.070 E(CDIH)=41.133 E(NOE )=21.392 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1724.034 E(kin)=843.473 temperature=1051.933 | | Etotal =880.561 grad(E)=98.912 E(BOND)=293.232 E(ANGL)=402.474 | | E(IMPR)=110.395 E(VDW )=15.937 E(CDIH)=39.473 E(NOE )=19.051 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1736.210 E(kin)=763.724 temperature=952.474 | | Etotal =972.487 grad(E)=103.330 E(BOND)=322.500 E(ANGL)=443.608 | | E(IMPR)=126.570 E(VDW )=16.037 E(CDIH)=39.938 E(NOE )=23.836 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1709.028 E(kin)=835.125 temperature=1041.522 | | Etotal =873.903 grad(E)=100.610 E(BOND)=277.446 E(ANGL)=412.166 | | E(IMPR)=117.676 E(VDW )=14.549 E(CDIH)=30.925 E(NOE )=21.141 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1697.428 E(kin)=806.808 temperature=1006.206 | | Etotal =890.620 grad(E)=103.802 E(BOND)=273.955 E(ANGL)=397.171 | | E(IMPR)=161.178 E(VDW )=15.996 E(CDIH)=28.094 E(NOE )=14.226 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1722.787 E(kin)=775.987 temperature=967.768 | | Etotal =946.800 grad(E)=110.783 E(BOND)=300.383 E(ANGL)=414.258 | | E(IMPR)=162.975 E(VDW )=16.791 E(CDIH)=32.117 E(NOE )=20.276 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1729.470 E(kin)=815.912 temperature=1017.560 | | Etotal =913.559 grad(E)=104.782 E(BOND)=273.950 E(ANGL)=414.521 | | E(IMPR)=149.824 E(VDW )=17.981 E(CDIH)=35.521 E(NOE )=21.762 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1744.009 E(kin)=781.007 temperature=974.029 | | Etotal =963.002 grad(E)=107.199 E(BOND)=320.567 E(ANGL)=407.072 | | E(IMPR)=164.174 E(VDW )=16.372 E(CDIH)=33.718 E(NOE )=21.098 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1718.285 E(kin)=825.493 temperature=1029.509 | | Etotal =892.792 grad(E)=102.728 E(BOND)=280.332 E(ANGL)=441.106 | | E(IMPR)=106.717 E(VDW )=16.530 E(CDIH)=25.331 E(NOE )=22.775 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1708.094 E(kin)=838.511 temperature=1045.745 | | Etotal =869.583 grad(E)=100.216 E(BOND)=289.462 E(ANGL)=410.375 | | E(IMPR)=115.073 E(VDW )=15.061 E(CDIH)=22.597 E(NOE )=17.015 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1717.440 E(kin)=756.465 temperature=943.421 | | Etotal =960.975 grad(E)=104.820 E(BOND)=318.508 E(ANGL)=448.799 | | E(IMPR)=130.903 E(VDW )=14.339 E(CDIH)=22.183 E(NOE )=26.243 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1713.490 E(kin)=820.773 temperature=1023.623 | | Etotal =892.716 grad(E)=102.551 E(BOND)=257.094 E(ANGL)=443.147 | | E(IMPR)=137.659 E(VDW )=13.354 E(CDIH)=25.397 E(NOE )=16.066 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1719.870 E(kin)=765.036 temperature=954.111 | | Etotal =954.834 grad(E)=107.938 E(BOND)=305.699 E(ANGL)=419.680 | | E(IMPR)=149.343 E(VDW )=13.010 E(CDIH)=39.255 E(NOE )=27.848 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1720.573 E(kin)=835.181 temperature=1041.591 | | Etotal =885.392 grad(E)=103.266 E(BOND)=254.511 E(ANGL)=453.781 | | E(IMPR)=112.908 E(VDW )=13.099 E(CDIH)=34.466 E(NOE )=16.629 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1673.433 E(kin)=826.764 temperature=1031.095 | | Etotal =846.669 grad(E)=96.176 E(BOND)=302.512 E(ANGL)=349.365 | | E(IMPR)=134.654 E(VDW )=12.712 E(CDIH)=30.248 E(NOE )=17.176 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1708.576 E(kin)=798.718 temperature=996.117 | | Etotal =909.858 grad(E)=103.466 E(BOND)=301.167 E(ANGL)=430.108 | | E(IMPR)=116.420 E(VDW )=13.812 E(CDIH)=30.250 E(NOE )=18.101 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1690.769 E(kin)=856.972 temperature=1068.768 | | Etotal =833.797 grad(E)=97.915 E(BOND)=249.137 E(ANGL)=391.583 | | E(IMPR)=130.036 E(VDW )=14.012 E(CDIH)=26.861 E(NOE )=22.168 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1679.900 E(kin)=783.281 temperature=976.865 | | Etotal =896.619 grad(E)=97.456 E(BOND)=287.338 E(ANGL)=437.422 | | E(IMPR)=107.346 E(VDW )=14.075 E(CDIH)=27.167 E(NOE )=23.273 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1673.600 E(kin)=779.607 temperature=972.283 | | Etotal =893.992 grad(E)=98.525 E(BOND)=295.390 E(ANGL)=421.004 | | E(IMPR)=115.087 E(VDW )=15.774 E(CDIH)=33.949 E(NOE )=12.789 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1679.996 E(kin)=843.543 temperature=1052.020 | | Etotal =836.454 grad(E)=96.223 E(BOND)=282.185 E(ANGL)=372.669 | | E(IMPR)=109.535 E(VDW )=16.362 E(CDIH)=31.749 E(NOE )=23.953 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1682.112 E(kin)=797.658 temperature=994.795 | | Etotal =884.454 grad(E)=97.852 E(BOND)=313.129 E(ANGL)=402.223 | | E(IMPR)=102.624 E(VDW )=16.840 E(CDIH)=33.112 E(NOE )=16.524 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1677.464 E(kin)=778.490 temperature=970.889 | | Etotal =898.975 grad(E)=97.428 E(BOND)=328.252 E(ANGL)=393.415 | | E(IMPR)=115.295 E(VDW )=15.588 E(CDIH)=35.786 E(NOE )=10.639 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1680.954 E(kin)=791.728 temperature=987.400 | | Etotal =889.226 grad(E)=97.264 E(BOND)=271.770 E(ANGL)=409.193 | | E(IMPR)=142.890 E(VDW )=15.898 E(CDIH)=35.350 E(NOE )=14.125 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1710.817 E(kin)=795.932 temperature=992.642 | | Etotal =914.885 grad(E)=100.036 E(BOND)=328.067 E(ANGL)=381.300 | | E(IMPR)=128.745 E(VDW )=16.572 E(CDIH)=40.251 E(NOE )=19.950 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1716.331 E(kin)=765.980 temperature=955.288 | | Etotal =950.351 grad(E)=101.091 E(BOND)=272.481 E(ANGL)=464.894 | | E(IMPR)=134.277 E(VDW )=17.784 E(CDIH)=36.573 E(NOE )=24.342 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1710.048 E(kin)=831.853 temperature=1037.442 | | Etotal =878.194 grad(E)=100.606 E(BOND)=278.599 E(ANGL)=418.087 | | E(IMPR)=111.623 E(VDW )=16.048 E(CDIH)=31.220 E(NOE )=22.616 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1724.569 E(kin)=797.848 temperature=995.031 | | Etotal =926.722 grad(E)=99.730 E(BOND)=323.527 E(ANGL)=388.597 | | E(IMPR)=135.240 E(VDW )=16.975 E(CDIH)=35.748 E(NOE )=26.635 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1714.989 E(kin)=771.391 temperature=962.037 | | Etotal =943.598 grad(E)=104.049 E(BOND)=339.876 E(ANGL)=417.910 | | E(IMPR)=122.256 E(VDW )=17.327 E(CDIH)=34.108 E(NOE )=12.122 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1702.929 E(kin)=813.067 temperature=1014.013 | | Etotal =889.862 grad(E)=98.777 E(BOND)=290.338 E(ANGL)=417.828 | | E(IMPR)=118.514 E(VDW )=15.468 E(CDIH)=28.672 E(NOE )=19.040 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1696.071 E(kin)=768.461 temperature=958.382 | | Etotal =927.610 grad(E)=100.104 E(BOND)=294.856 E(ANGL)=455.163 | | E(IMPR)=117.810 E(VDW )=14.706 E(CDIH)=31.871 E(NOE )=13.204 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1709.214 E(kin)=758.438 temperature=945.882 | | Etotal =950.776 grad(E)=101.875 E(BOND)=298.533 E(ANGL)=467.443 | | E(IMPR)=116.818 E(VDW )=15.054 E(CDIH)=43.105 E(NOE )=9.823 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1698.840 E(kin)=813.326 temperature=1014.335 | | Etotal =885.514 grad(E)=96.202 E(BOND)=326.334 E(ANGL)=355.442 | | E(IMPR)=133.893 E(VDW )=16.232 E(CDIH)=41.328 E(NOE )=12.285 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1736.090 E(kin)=848.830 temperature=1058.614 | | Etotal =887.260 grad(E)=103.081 E(BOND)=328.959 E(ANGL)=375.322 | | E(IMPR)=105.324 E(VDW )=15.625 E(CDIH)=46.015 E(NOE )=16.014 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1701.132 E(kin)=824.105 temperature=1027.778 | | Etotal =877.028 grad(E)=97.420 E(BOND)=304.832 E(ANGL)=390.675 | | E(IMPR)=108.393 E(VDW )=16.458 E(CDIH)=42.111 E(NOE )=14.559 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1706.868 E(kin)=782.073 temperature=975.359 | | Etotal =924.795 grad(E)=100.144 E(BOND)=295.367 E(ANGL)=440.034 | | E(IMPR)=113.111 E(VDW )=16.153 E(CDIH)=42.811 E(NOE )=17.319 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1712.546 E(kin)=764.844 temperature=953.871 | | Etotal =947.702 grad(E)=100.760 E(BOND)=284.707 E(ANGL)=472.091 | | E(IMPR)=119.749 E(VDW )=15.621 E(CDIH)=38.930 E(NOE )=16.604 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1718.901 E(kin)=795.178 temperature=991.702 | | Etotal =923.723 grad(E)=99.232 E(BOND)=300.203 E(ANGL)=438.848 | | E(IMPR)=110.505 E(VDW )=16.313 E(CDIH)=37.386 E(NOE )=20.468 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1718.395 E(kin)=813.410 temperature=1014.439 | | Etotal =904.985 grad(E)=100.464 E(BOND)=289.833 E(ANGL)=412.937 | | E(IMPR)=126.304 E(VDW )=15.939 E(CDIH)=37.779 E(NOE )=22.194 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1708.723 E(kin)=833.722 temperature=1039.772 | | Etotal =875.002 grad(E)=98.868 E(BOND)=259.277 E(ANGL)=413.742 | | E(IMPR)=134.611 E(VDW )=16.065 E(CDIH)=39.998 E(NOE )=11.309 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1728.718 E(kin)=854.525 temperature=1065.716 | | Etotal =874.193 grad(E)=98.760 E(BOND)=253.249 E(ANGL)=421.455 | | E(IMPR)=120.200 E(VDW )=15.496 E(CDIH)=45.130 E(NOE )=18.663 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1710.959 E(kin)=750.744 temperature=936.286 | | Etotal =960.215 grad(E)=106.393 E(BOND)=333.097 E(ANGL)=422.480 | | E(IMPR)=129.040 E(VDW )=16.010 E(CDIH)=43.950 E(NOE )=15.638 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1713.272 E(kin)=825.915 temperature=1030.036 | | Etotal =887.357 grad(E)=100.669 E(BOND)=265.450 E(ANGL)=420.824 | | E(IMPR)=133.125 E(VDW )=16.413 E(CDIH)=34.370 E(NOE )=17.176 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1714.588 E(kin)=799.827 temperature=997.500 | | Etotal =914.761 grad(E)=101.283 E(BOND)=302.428 E(ANGL)=407.737 | | E(IMPR)=125.952 E(VDW )=16.757 E(CDIH)=37.187 E(NOE )=24.699 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1706.023 E(kin)=823.248 temperature=1026.710 | | Etotal =882.774 grad(E)=95.980 E(BOND)=256.572 E(ANGL)=437.027 | | E(IMPR)=114.512 E(VDW )=17.052 E(CDIH)=37.302 E(NOE )=20.309 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1709.665 E(kin)=827.008 temperature=1031.399 | | Etotal =882.657 grad(E)=95.460 E(BOND)=286.644 E(ANGL)=412.474 | | E(IMPR)=104.235 E(VDW )=16.701 E(CDIH)=30.843 E(NOE )=31.760 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1729.383 E(kin)=798.267 temperature=995.554 | | Etotal =931.116 grad(E)=103.107 E(BOND)=311.185 E(ANGL)=425.181 | | E(IMPR)=122.273 E(VDW )=15.589 E(CDIH)=25.075 E(NOE )=31.813 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1713.370 E(kin)=797.998 temperature=995.219 | | Etotal =915.372 grad(E)=102.137 E(BOND)=320.942 E(ANGL)=414.299 | | E(IMPR)=120.121 E(VDW )=15.374 E(CDIH)=25.206 E(NOE )=19.430 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1694.492 E(kin)=835.060 temperature=1041.441 | | Etotal =859.432 grad(E)=98.537 E(BOND)=287.853 E(ANGL)=365.680 | | E(IMPR)=142.817 E(VDW )=14.480 E(CDIH)=25.470 E(NOE )=23.131 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1702.355 E(kin)=846.562 temperature=1055.786 | | Etotal =855.792 grad(E)=100.036 E(BOND)=259.636 E(ANGL)=423.201 | | E(IMPR)=108.051 E(VDW )=13.472 E(CDIH)=26.413 E(NOE )=25.019 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1683.385 E(kin)=808.432 temperature=1008.232 | | Etotal =874.953 grad(E)=96.749 E(BOND)=311.442 E(ANGL)=410.454 | | E(IMPR)=101.316 E(VDW )=13.025 E(CDIH)=24.758 E(NOE )=13.957 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1678.010 E(kin)=825.877 temperature=1029.988 | | Etotal =852.133 grad(E)=96.470 E(BOND)=281.563 E(ANGL)=410.526 | | E(IMPR)=105.757 E(VDW )=13.739 E(CDIH)=25.115 E(NOE )=15.433 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1703.030 E(kin)=794.199 temperature=990.482 | | Etotal =908.830 grad(E)=100.164 E(BOND)=267.450 E(ANGL)=445.004 | | E(IMPR)=134.529 E(VDW )=14.838 E(CDIH)=28.971 E(NOE )=18.037 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1713.520 E(kin)=770.091 temperature=960.415 | | Etotal =943.429 grad(E)=102.597 E(BOND)=312.628 E(ANGL)=440.359 | | E(IMPR)=127.154 E(VDW )=14.605 E(CDIH)=25.542 E(NOE )=23.140 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1716.215 E(kin)=802.385 temperature=1000.690 | | Etotal =913.831 grad(E)=98.315 E(BOND)=280.683 E(ANGL)=438.114 | | E(IMPR)=123.710 E(VDW )=13.906 E(CDIH)=28.818 E(NOE )=28.600 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1696.667 E(kin)=833.590 temperature=1039.607 | | Etotal =863.077 grad(E)=94.988 E(BOND)=296.266 E(ANGL)=387.332 | | E(IMPR)=127.005 E(VDW )=14.695 E(CDIH)=24.987 E(NOE )=12.792 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1695.050 E(kin)=869.108 temperature=1083.904 | | Etotal =825.942 grad(E)=94.526 E(BOND)=281.149 E(ANGL)=374.011 | | E(IMPR)=104.466 E(VDW )=14.424 E(CDIH)=32.481 E(NOE )=19.412 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1700.682 E(kin)=782.534 temperature=975.933 | | Etotal =918.147 grad(E)=98.736 E(BOND)=297.803 E(ANGL)=447.501 | | E(IMPR)=109.890 E(VDW )=14.152 E(CDIH)=32.125 E(NOE )=16.677 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1717.907 E(kin)=769.548 temperature=959.737 | | Etotal =948.359 grad(E)=105.115 E(BOND)=311.458 E(ANGL)=437.872 | | E(IMPR)=123.936 E(VDW )=14.758 E(CDIH)=33.538 E(NOE )=26.797 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1715.335 E(kin)=773.424 temperature=964.572 | | Etotal =941.911 grad(E)=102.680 E(BOND)=289.803 E(ANGL)=446.820 | | E(IMPR)=131.229 E(VDW )=15.761 E(CDIH)=34.341 E(NOE )=23.958 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1707.620 E(kin)=795.317 temperature=991.875 | | Etotal =912.303 grad(E)=98.892 E(BOND)=299.146 E(ANGL)=433.549 | | E(IMPR)=106.969 E(VDW )=17.074 E(CDIH)=32.482 E(NOE )=23.083 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1724.710 E(kin)=815.347 temperature=1016.856 | | Etotal =909.363 grad(E)=99.308 E(BOND)=318.020 E(ANGL)=427.800 | | E(IMPR)=95.802 E(VDW )=20.147 E(CDIH)=29.981 E(NOE )=17.612 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1713.092 E(kin)=795.051 temperature=991.544 | | Etotal =918.040 grad(E)=97.353 E(BOND)=315.645 E(ANGL)=420.082 | | E(IMPR)=107.900 E(VDW )=22.791 E(CDIH)=28.747 E(NOE )=22.876 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1723.892 E(kin)=804.776 temperature=1003.672 | | Etotal =919.116 grad(E)=98.740 E(BOND)=318.743 E(ANGL)=426.999 | | E(IMPR)=93.126 E(VDW )=24.745 E(CDIH)=33.047 E(NOE )=22.456 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1730.880 E(kin)=813.683 temperature=1014.780 | | Etotal =917.197 grad(E)=102.233 E(BOND)=285.928 E(ANGL)=439.705 | | E(IMPR)=116.622 E(VDW )=25.830 E(CDIH)=29.958 E(NOE )=19.153 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1714.534 E(kin)=828.418 temperature=1033.157 | | Etotal =886.116 grad(E)=102.234 E(BOND)=283.361 E(ANGL)=434.132 | | E(IMPR)=93.536 E(VDW )=23.574 E(CDIH)=25.898 E(NOE )=25.616 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1711.987 E(kin)=805.167 temperature=1004.160 | | Etotal =906.820 grad(E)=101.915 E(BOND)=269.321 E(ANGL)=417.137 | | E(IMPR)=148.344 E(VDW )=23.377 E(CDIH)=31.987 E(NOE )=16.654 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1703.577 E(kin)=838.617 temperature=1045.877 | | Etotal =864.960 grad(E)=99.239 E(BOND)=266.202 E(ANGL)=404.109 | | E(IMPR)=129.855 E(VDW )=23.792 E(CDIH)=27.063 E(NOE )=13.939 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1747.539 E(kin)=734.832 temperature=916.442 | | Etotal =1012.707 grad(E)=108.881 E(BOND)=331.960 E(ANGL)=479.921 | | E(IMPR)=125.415 E(VDW )=24.636 E(CDIH)=22.932 E(NOE )=27.842 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1734.320 E(kin)=786.164 temperature=980.461 | | Etotal =948.156 grad(E)=105.463 E(BOND)=304.765 E(ANGL)=448.112 | | E(IMPR)=122.683 E(VDW )=23.201 E(CDIH)=21.902 E(NOE )=27.492 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1731.037 E(kin)=793.883 temperature=990.087 | | Etotal =937.153 grad(E)=101.006 E(BOND)=277.127 E(ANGL)=504.520 | | E(IMPR)=87.144 E(VDW )=23.014 E(CDIH)=25.096 E(NOE )=20.252 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1738.395 E(kin)=765.406 temperature=954.572 | | Etotal =972.989 grad(E)=103.774 E(BOND)=303.670 E(ANGL)=466.035 | | E(IMPR)=127.833 E(VDW )=21.578 E(CDIH)=24.402 E(NOE )=29.470 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1706.220 E(kin)=829.731 temperature=1034.795 | | Etotal =876.488 grad(E)=100.497 E(BOND)=302.274 E(ANGL)=416.164 | | E(IMPR)=93.045 E(VDW )=21.175 E(CDIH)=29.126 E(NOE )=14.705 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1727.787 E(kin)=799.831 temperature=997.506 | | Etotal =927.956 grad(E)=102.689 E(BOND)=320.804 E(ANGL)=422.727 | | E(IMPR)=114.163 E(VDW )=20.237 E(CDIH)=27.152 E(NOE )=22.873 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1725.280 E(kin)=786.448 temperature=980.815 | | Etotal =938.832 grad(E)=105.261 E(BOND)=300.824 E(ANGL)=415.588 | | E(IMPR)=153.121 E(VDW )=17.267 E(CDIH)=32.315 E(NOE )=19.718 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1733.148 E(kin)=786.452 temperature=980.820 | | Etotal =946.695 grad(E)=105.544 E(BOND)=316.636 E(ANGL)=459.882 | | E(IMPR)=99.256 E(VDW )=15.281 E(CDIH)=33.510 E(NOE )=22.131 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1708.408 E(kin)=784.627 temperature=978.544 | | Etotal =923.781 grad(E)=101.868 E(BOND)=315.103 E(ANGL)=413.033 | | E(IMPR)=135.545 E(VDW )=15.889 E(CDIH)=25.919 E(NOE )=18.293 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1726.237 E(kin)=785.530 temperature=979.669 | | Etotal =940.707 grad(E)=104.397 E(BOND)=310.641 E(ANGL)=455.251 | | E(IMPR)=115.635 E(VDW )=14.661 E(CDIH)=24.710 E(NOE )=19.808 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1720.938 E(kin)=781.903 temperature=975.146 | | Etotal =939.036 grad(E)=106.593 E(BOND)=294.310 E(ANGL)=449.903 | | E(IMPR)=126.620 E(VDW )=14.681 E(CDIH)=29.559 E(NOE )=23.962 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1713.490 E(kin)=811.934 temperature=1012.599 | | Etotal =901.556 grad(E)=99.665 E(BOND)=333.107 E(ANGL)=411.695 | | E(IMPR)=98.648 E(VDW )=13.320 E(CDIH)=26.994 E(NOE )=17.792 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1697.932 E(kin)=863.457 temperature=1076.855 | | Etotal =834.476 grad(E)=98.924 E(BOND)=262.963 E(ANGL)=395.864 | | E(IMPR)=121.854 E(VDW )=13.781 E(CDIH)=26.626 E(NOE )=13.387 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1706.107 E(kin)=824.144 temperature=1027.827 | | Etotal =881.963 grad(E)=102.639 E(BOND)=280.763 E(ANGL)=422.421 | | E(IMPR)=120.949 E(VDW )=13.873 E(CDIH)=27.609 E(NOE )=16.347 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1703.536 E(kin)=757.481 temperature=944.689 | | Etotal =946.054 grad(E)=106.422 E(BOND)=342.611 E(ANGL)=428.686 | | E(IMPR)=122.782 E(VDW )=13.328 E(CDIH)=23.218 E(NOE )=15.429 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1706.541 E(kin)=831.146 temperature=1036.560 | | Etotal =875.394 grad(E)=106.161 E(BOND)=275.971 E(ANGL)=447.989 | | E(IMPR)=94.443 E(VDW )=13.353 E(CDIH)=26.121 E(NOE )=17.517 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1697.944 E(kin)=793.599 temperature=989.733 | | Etotal =904.344 grad(E)=100.507 E(BOND)=300.214 E(ANGL)=430.864 | | E(IMPR)=113.259 E(VDW )=13.129 E(CDIH)=27.366 E(NOE )=19.512 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1722.869 E(kin)=762.614 temperature=951.090 | | Etotal =960.255 grad(E)=107.991 E(BOND)=357.400 E(ANGL)=437.652 | | E(IMPR)=103.650 E(VDW )=13.836 E(CDIH)=27.931 E(NOE )=19.787 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1718.845 E(kin)=756.361 temperature=943.292 | | Etotal =962.484 grad(E)=103.209 E(BOND)=262.085 E(ANGL)=511.913 | | E(IMPR)=130.163 E(VDW )=14.419 E(CDIH)=30.108 E(NOE )=13.796 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1727.858 E(kin)=842.745 temperature=1051.025 | | Etotal =885.113 grad(E)=102.140 E(BOND)=302.563 E(ANGL)=415.161 | | E(IMPR)=100.195 E(VDW )=14.175 E(CDIH)=31.783 E(NOE )=21.235 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1722.361 E(kin)=783.868 temperature=977.596 | | Etotal =938.494 grad(E)=104.263 E(BOND)=279.034 E(ANGL)=486.284 | | E(IMPR)=111.192 E(VDW )=13.847 E(CDIH)=30.384 E(NOE )=17.753 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1741.241 E(kin)=767.159 temperature=956.758 | | Etotal =974.082 grad(E)=109.186 E(BOND)=347.729 E(ANGL)=435.165 | | E(IMPR)=124.161 E(VDW )=14.077 E(CDIH)=33.611 E(NOE )=19.339 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1748.641 E(kin)=808.543 temperature=1008.370 | | Etotal =940.098 grad(E)=105.406 E(BOND)=310.529 E(ANGL)=456.530 | | E(IMPR)=102.740 E(VDW )=15.653 E(CDIH)=35.856 E(NOE )=18.790 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1745.319 E(kin)=760.009 temperature=947.841 | | Etotal =985.310 grad(E)=112.347 E(BOND)=336.592 E(ANGL)=438.849 | | E(IMPR)=152.667 E(VDW )=14.489 E(CDIH)=29.555 E(NOE )=13.158 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1727.021 E(kin)=820.587 temperature=1023.391 | | Etotal =906.435 grad(E)=106.669 E(BOND)=316.507 E(ANGL)=404.523 | | E(IMPR)=130.234 E(VDW )=13.614 E(CDIH)=26.241 E(NOE )=15.315 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1727.022 E(kin)=752.774 temperature=938.819 | | Etotal =974.247 grad(E)=109.144 E(BOND)=288.338 E(ANGL)=487.246 | | E(IMPR)=136.950 E(VDW )=15.580 E(CDIH)=30.932 E(NOE )=15.201 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1719.014 E(kin)=798.473 temperature=995.811 | | Etotal =920.541 grad(E)=104.484 E(BOND)=295.842 E(ANGL)=458.311 | | E(IMPR)=106.459 E(VDW )=17.074 E(CDIH)=26.898 E(NOE )=15.957 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1728.469 E(kin)=772.618 temperature=963.566 | | Etotal =955.852 grad(E)=107.497 E(BOND)=329.249 E(ANGL)=427.434 | | E(IMPR)=144.110 E(VDW )=18.108 E(CDIH)=25.545 E(NOE )=11.406 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1735.419 E(kin)=817.217 temperature=1019.188 | | Etotal =918.202 grad(E)=106.859 E(BOND)=325.003 E(ANGL)=411.914 | | E(IMPR)=117.058 E(VDW )=18.628 E(CDIH)=30.432 E(NOE )=15.168 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1726.567 E(kin)=798.154 temperature=995.413 | | Etotal =928.413 grad(E)=102.789 E(BOND)=322.493 E(ANGL)=432.299 | | E(IMPR)=107.432 E(VDW )=17.299 E(CDIH)=28.352 E(NOE )=20.538 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1716.376 E(kin)=766.372 temperature=955.777 | | Etotal =950.004 grad(E)=104.099 E(BOND)=306.523 E(ANGL)=459.671 | | E(IMPR)=116.742 E(VDW )=17.178 E(CDIH)=30.468 E(NOE )=19.422 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1727.574 E(kin)=854.945 temperature=1066.240 | | Etotal =872.630 grad(E)=104.116 E(BOND)=283.992 E(ANGL)=416.336 | | E(IMPR)=111.232 E(VDW )=16.650 E(CDIH)=30.774 E(NOE )=13.646 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1721.268 E(kin)=813.719 temperature=1014.826 | | Etotal =907.549 grad(E)=101.375 E(BOND)=294.984 E(ANGL)=408.532 | | E(IMPR)=132.798 E(VDW )=16.015 E(CDIH)=27.283 E(NOE )=27.937 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1712.127 E(kin)=790.149 temperature=985.430 | | Etotal =921.978 grad(E)=103.613 E(BOND)=325.304 E(ANGL)=381.358 | | E(IMPR)=147.929 E(VDW )=14.210 E(CDIH)=33.607 E(NOE )=19.571 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1737.314 E(kin)=769.511 temperature=959.692 | | Etotal =967.803 grad(E)=108.835 E(BOND)=311.758 E(ANGL)=463.960 | | E(IMPR)=131.290 E(VDW )=14.973 E(CDIH)=26.222 E(NOE )=19.600 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1720.638 E(kin)=779.516 temperature=972.170 | | Etotal =941.121 grad(E)=106.041 E(BOND)=281.086 E(ANGL)=442.250 | | E(IMPR)=152.003 E(VDW )=16.262 E(CDIH)=26.821 E(NOE )=22.699 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1734.719 E(kin)=847.723 temperature=1057.233 | | Etotal =886.996 grad(E)=104.702 E(BOND)=285.726 E(ANGL)=399.985 | | E(IMPR)=133.174 E(VDW )=15.524 E(CDIH)=27.739 E(NOE )=24.847 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1720.234 E(kin)=765.097 temperature=954.187 | | Etotal =955.137 grad(E)=104.485 E(BOND)=288.461 E(ANGL)=467.261 | | E(IMPR)=139.143 E(VDW )=16.364 E(CDIH)=26.690 E(NOE )=17.219 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1722.034 E(kin)=794.661 temperature=991.057 | | Etotal =927.373 grad(E)=106.083 E(BOND)=288.207 E(ANGL)=453.409 | | E(IMPR)=130.389 E(VDW )=16.473 E(CDIH)=21.242 E(NOE )=17.654 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1735.603 E(kin)=783.412 temperature=977.028 | | Etotal =952.190 grad(E)=110.233 E(BOND)=316.005 E(ANGL)=443.757 | | E(IMPR)=132.046 E(VDW )=17.257 E(CDIH)=24.377 E(NOE )=18.749 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2655.044 E(kin)=763.021 temperature=951.598 | | Etotal =1892.023 grad(E)=120.853 E(BOND)=368.493 E(ANGL)=428.281 | | E(IMPR)=115.009 E(VDW )=11.631 E(CDIH)=946.174 E(NOE )=22.435 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1602.791 E(kin)=776.842 temperature=968.835 | | Etotal =825.948 grad(E)=80.235 E(BOND)=199.983 E(ANGL)=356.146 | | E(IMPR)=93.192 E(VDW )=22.905 E(CDIH)=45.397 E(NOE )=108.325 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01983 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1611.129 E(kin)=776.842 temperature=968.835 | | Etotal =834.287 grad(E)=80.240 E(BOND)=199.983 E(ANGL)=356.146 | | E(IMPR)=93.192 E(VDW )=31.243 E(CDIH)=45.397 E(NOE )=108.325 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1420.934 E(kin)=734.961 temperature=916.602 | | Etotal =685.974 grad(E)=78.928 E(BOND)=181.684 E(ANGL)=296.326 | | E(IMPR)=79.149 E(VDW )=28.237 E(CDIH)=23.589 E(NOE )=76.989 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01845 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1431.170 E(kin)=734.961 temperature=916.602 | | Etotal =696.210 grad(E)=78.929 E(BOND)=181.684 E(ANGL)=296.326 | | E(IMPR)=79.149 E(VDW )=38.473 E(CDIH)=23.589 E(NOE )=76.989 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1432.224 E(kin)=660.549 temperature=823.800 | | Etotal =771.676 grad(E)=82.201 E(BOND)=205.374 E(ANGL)=334.537 | | E(IMPR)=87.621 E(VDW )=36.217 E(CDIH)=28.691 E(NOE )=79.235 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969176 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1445.178 E(kin)=660.549 temperature=823.800 | | Etotal =784.629 grad(E)=82.197 E(BOND)=205.374 E(ANGL)=334.537 | | E(IMPR)=87.621 E(VDW )=49.171 E(CDIH)=28.691 E(NOE )=79.235 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1306.338 E(kin)=642.821 temperature=801.691 | | Etotal =663.517 grad(E)=79.726 E(BOND)=184.435 E(ANGL)=291.653 | | E(IMPR)=75.111 E(VDW )=15.158 E(CDIH)=48.660 E(NOE )=48.500 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00211 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1310.937 E(kin)=642.821 temperature=801.691 | | Etotal =668.116 grad(E)=79.730 E(BOND)=184.435 E(ANGL)=291.653 | | E(IMPR)=75.111 E(VDW )=19.757 E(CDIH)=48.660 E(NOE )=48.500 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1271.035 E(kin)=580.469 temperature=723.929 | | Etotal =690.566 grad(E)=77.326 E(BOND)=181.628 E(ANGL)=319.637 | | E(IMPR)=62.077 E(VDW )=20.433 E(CDIH)=20.926 E(NOE )=85.865 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965238 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1277.273 E(kin)=580.469 temperature=723.929 | | Etotal =696.804 grad(E)=77.320 E(BOND)=181.628 E(ANGL)=319.637 | | E(IMPR)=62.077 E(VDW )=26.670 E(CDIH)=20.926 E(NOE )=85.865 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1205.829 E(kin)=563.395 temperature=702.636 | | Etotal =642.434 grad(E)=73.977 E(BOND)=192.292 E(ANGL)=280.577 | | E(IMPR)=80.078 E(VDW )=26.169 E(CDIH)=37.237 E(NOE )=26.081 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00377 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1213.625 E(kin)=563.395 temperature=702.636 | | Etotal =650.230 grad(E)=73.981 E(BOND)=192.292 E(ANGL)=280.577 | | E(IMPR)=80.078 E(VDW )=33.965 E(CDIH)=37.237 E(NOE )=26.081 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1154.397 E(kin)=521.752 temperature=650.700 | | Etotal =632.645 grad(E)=75.489 E(BOND)=177.394 E(ANGL)=245.601 | | E(IMPR)=79.344 E(VDW )=26.894 E(CDIH)=25.447 E(NOE )=77.964 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00108 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1161.965 E(kin)=521.752 temperature=650.700 | | Etotal =640.213 grad(E)=75.497 E(BOND)=177.394 E(ANGL)=245.601 | | E(IMPR)=79.344 E(VDW )=34.462 E(CDIH)=25.447 E(NOE )=77.964 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1090.748 E(kin)=450.810 temperature=562.225 | | Etotal =639.939 grad(E)=74.029 E(BOND)=184.842 E(ANGL)=283.421 | | E(IMPR)=70.421 E(VDW )=25.194 E(CDIH)=18.130 E(NOE )=57.930 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.937041 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1097.284 E(kin)=450.810 temperature=562.225 | | Etotal =646.474 grad(E)=74.043 E(BOND)=184.842 E(ANGL)=283.421 | | E(IMPR)=70.421 E(VDW )=31.730 E(CDIH)=18.130 E(NOE )=57.930 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1010.666 E(kin)=432.028 temperature=538.802 | | Etotal =578.638 grad(E)=75.558 E(BOND)=163.706 E(ANGL)=244.083 | | E(IMPR)=59.983 E(VDW )=32.866 E(CDIH)=30.077 E(NOE )=47.922 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979640 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1019.293 E(kin)=432.028 temperature=538.802 | | Etotal =587.264 grad(E)=75.566 E(BOND)=163.706 E(ANGL)=244.083 | | E(IMPR)=59.983 E(VDW )=41.493 E(CDIH)=30.077 E(NOE )=47.922 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=906.930 E(kin)=402.731 temperature=502.264 | | Etotal =504.199 grad(E)=69.084 E(BOND)=123.984 E(ANGL)=226.144 | | E(IMPR)=59.261 E(VDW )=31.143 E(CDIH)=19.823 E(NOE )=43.844 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00453 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=914.680 E(kin)=402.731 temperature=502.264 | | Etotal =511.948 grad(E)=69.105 E(BOND)=123.984 E(ANGL)=226.144 | | E(IMPR)=59.261 E(VDW )=38.893 E(CDIH)=19.823 E(NOE )=43.844 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=830.326 E(kin)=364.783 temperature=454.938 | | Etotal =465.543 grad(E)=65.339 E(BOND)=126.808 E(ANGL)=203.036 | | E(IMPR)=54.562 E(VDW )=22.025 E(CDIH)=16.612 E(NOE )=42.500 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01097 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=834.600 E(kin)=364.783 temperature=454.938 | | Etotal =469.817 grad(E)=65.332 E(BOND)=126.808 E(ANGL)=203.036 | | E(IMPR)=54.562 E(VDW )=26.298 E(CDIH)=16.612 E(NOE )=42.500 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=751.531 E(kin)=320.514 temperature=399.727 | | Etotal =431.017 grad(E)=63.437 E(BOND)=117.853 E(ANGL)=174.816 | | E(IMPR)=50.139 E(VDW )=22.819 E(CDIH)=17.161 E(NOE )=48.229 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999318 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=754.939 E(kin)=320.514 temperature=399.727 | | Etotal =434.425 grad(E)=63.431 E(BOND)=117.853 E(ANGL)=174.816 | | E(IMPR)=50.139 E(VDW )=26.227 E(CDIH)=17.161 E(NOE )=48.229 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=703.037 E(kin)=289.420 temperature=360.949 | | Etotal =413.616 grad(E)=64.673 E(BOND)=93.973 E(ANGL)=158.929 | | E(IMPR)=53.805 E(VDW )=30.580 E(CDIH)=22.920 E(NOE )=53.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03128 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=708.199 E(kin)=289.420 temperature=360.949 | | Etotal =418.779 grad(E)=64.703 E(BOND)=93.973 E(ANGL)=158.929 | | E(IMPR)=53.805 E(VDW )=35.743 E(CDIH)=22.920 E(NOE )=53.409 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=592.758 E(kin)=245.061 temperature=305.626 | | Etotal =347.697 grad(E)=55.684 E(BOND)=85.802 E(ANGL)=126.200 | | E(IMPR)=44.115 E(VDW )=23.274 E(CDIH)=17.121 E(NOE )=51.185 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01875 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=595.874 E(kin)=245.061 temperature=305.626 | | Etotal =350.813 grad(E)=55.708 E(BOND)=85.802 E(ANGL)=126.200 | | E(IMPR)=44.115 E(VDW )=26.391 E(CDIH)=17.121 E(NOE )=51.185 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.038 E(kin)=194.112 temperature=242.086 | | Etotal =322.926 grad(E)=50.599 E(BOND)=79.932 E(ANGL)=129.236 | | E(IMPR)=32.000 E(VDW )=16.339 E(CDIH)=13.306 E(NOE )=52.113 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968343 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=517.548 E(kin)=194.112 temperature=242.086 | | Etotal =323.436 grad(E)=50.617 E(BOND)=79.932 E(ANGL)=129.236 | | E(IMPR)=32.000 E(VDW )=16.849 E(CDIH)=13.306 E(NOE )=52.113 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=428.442 E(kin)=160.337 temperature=199.963 | | Etotal =268.106 grad(E)=47.138 E(BOND)=63.606 E(ANGL)=96.329 | | E(IMPR)=23.925 E(VDW )=9.928 E(CDIH)=14.342 E(NOE )=59.977 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999815 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=428.196 E(kin)=160.337 temperature=199.963 | | Etotal =267.860 grad(E)=47.144 E(BOND)=63.606 E(ANGL)=96.329 | | E(IMPR)=23.925 E(VDW )=9.682 E(CDIH)=14.342 E(NOE )=59.977 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=349.823 E(kin)=127.233 temperature=158.678 | | Etotal =222.590 grad(E)=39.459 E(BOND)=37.192 E(ANGL)=84.419 | | E(IMPR)=18.201 E(VDW )=8.903 E(CDIH)=15.278 E(NOE )=58.597 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05785 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=348.573 E(kin)=127.233 temperature=158.678 | | Etotal =221.341 grad(E)=39.445 E(BOND)=37.192 E(ANGL)=84.419 | | E(IMPR)=18.201 E(VDW )=7.653 E(CDIH)=15.278 E(NOE )=58.597 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.599 E(kin)=80.236 temperature=100.066 | | Etotal =182.363 grad(E)=33.270 E(BOND)=34.400 E(ANGL)=55.867 | | E(IMPR)=16.725 E(VDW )=4.694 E(CDIH)=12.625 E(NOE )=58.052 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00066 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =129.024 grad(E)=3.238 E(BOND)=4.572 E(ANGL)=23.323 | | E(IMPR)=3.768 E(VDW )=27.189 E(CDIH)=12.668 E(NOE )=57.504 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =123.715 grad(E)=3.074 E(BOND)=4.198 E(ANGL)=22.079 | | E(IMPR)=3.856 E(VDW )=25.787 E(CDIH)=11.427 E(NOE )=56.368 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0001 ----------------------- | Etotal =121.315 grad(E)=1.418 E(BOND)=4.495 E(ANGL)=20.823 | | E(IMPR)=3.256 E(VDW )=24.929 E(CDIH)=10.875 E(NOE )=56.936 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =120.116 grad(E)=1.161 E(BOND)=4.241 E(ANGL)=19.955 | | E(IMPR)=3.308 E(VDW )=24.115 E(CDIH)=10.607 E(NOE )=57.890 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =119.227 grad(E)=1.189 E(BOND)=4.269 E(ANGL)=19.651 | | E(IMPR)=3.280 E(VDW )=22.982 E(CDIH)=10.988 E(NOE )=58.057 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =118.174 grad(E)=1.056 E(BOND)=4.421 E(ANGL)=19.953 | | E(IMPR)=3.268 E(VDW )=21.978 E(CDIH)=11.084 E(NOE )=57.469 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =117.321 grad(E)=1.030 E(BOND)=4.284 E(ANGL)=19.713 | | E(IMPR)=3.282 E(VDW )=21.284 E(CDIH)=11.562 E(NOE )=57.197 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =116.622 grad(E)=1.350 E(BOND)=4.274 E(ANGL)=19.446 | | E(IMPR)=3.398 E(VDW )=20.550 E(CDIH)=12.044 E(NOE )=56.910 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =115.953 grad(E)=0.898 E(BOND)=4.293 E(ANGL)=19.137 | | E(IMPR)=3.276 E(VDW )=20.430 E(CDIH)=11.666 E(NOE )=57.150 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =115.460 grad(E)=0.747 E(BOND)=4.183 E(ANGL)=18.894 | | E(IMPR)=3.129 E(VDW )=20.551 E(CDIH)=11.365 E(NOE )=57.339 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =115.188 grad(E)=0.563 E(BOND)=4.043 E(ANGL)=18.769 | | E(IMPR)=3.155 E(VDW )=20.415 E(CDIH)=11.466 E(NOE )=57.341 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.994 grad(E)=0.340 E(BOND)=3.963 E(ANGL)=18.791 | | E(IMPR)=3.110 E(VDW )=20.089 E(CDIH)=11.268 E(NOE )=57.773 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =114.863 grad(E)=0.306 E(BOND)=3.817 E(ANGL)=18.701 | | E(IMPR)=3.106 E(VDW )=19.948 E(CDIH)=11.282 E(NOE )=58.009 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =114.731 grad(E)=0.351 E(BOND)=3.891 E(ANGL)=18.745 | | E(IMPR)=3.144 E(VDW )=19.998 E(CDIH)=11.350 E(NOE )=57.602 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =114.594 grad(E)=0.373 E(BOND)=3.906 E(ANGL)=18.642 | | E(IMPR)=3.208 E(VDW )=20.088 E(CDIH)=11.319 E(NOE )=57.432 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =114.451 grad(E)=0.331 E(BOND)=3.869 E(ANGL)=18.612 | | E(IMPR)=3.166 E(VDW )=20.106 E(CDIH)=10.982 E(NOE )=57.716 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0001 ----------------------- | Etotal =114.319 grad(E)=0.425 E(BOND)=3.906 E(ANGL)=18.838 | | E(IMPR)=3.197 E(VDW )=19.986 E(CDIH)=10.988 E(NOE )=57.404 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =114.168 grad(E)=0.603 E(BOND)=3.881 E(ANGL)=18.958 | | E(IMPR)=3.234 E(VDW )=19.976 E(CDIH)=11.190 E(NOE )=56.928 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =113.939 grad(E)=0.570 E(BOND)=3.915 E(ANGL)=18.829 | | E(IMPR)=3.223 E(VDW )=19.799 E(CDIH)=11.248 E(NOE )=56.924 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =113.736 grad(E)=0.396 E(BOND)=3.870 E(ANGL)=18.652 | | E(IMPR)=3.288 E(VDW )=19.500 E(CDIH)=11.516 E(NOE )=56.909 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =113.634 grad(E)=0.364 E(BOND)=3.855 E(ANGL)=18.544 | | E(IMPR)=3.341 E(VDW )=19.376 E(CDIH)=11.615 E(NOE )=56.904 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =113.484 grad(E)=0.294 E(BOND)=3.925 E(ANGL)=18.450 | | E(IMPR)=3.294 E(VDW )=19.491 E(CDIH)=11.306 E(NOE )=57.019 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =113.405 grad(E)=0.246 E(BOND)=3.864 E(ANGL)=18.450 | | E(IMPR)=3.249 E(VDW )=19.497 E(CDIH)=11.301 E(NOE )=57.043 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =113.326 grad(E)=0.308 E(BOND)=3.842 E(ANGL)=18.488 | | E(IMPR)=3.294 E(VDW )=19.480 E(CDIH)=11.235 E(NOE )=56.987 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =113.252 grad(E)=0.246 E(BOND)=3.834 E(ANGL)=18.504 | | E(IMPR)=3.280 E(VDW )=19.390 E(CDIH)=11.162 E(NOE )=57.083 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =113.166 grad(E)=0.325 E(BOND)=3.755 E(ANGL)=18.478 | | E(IMPR)=3.281 E(VDW )=19.204 E(CDIH)=11.265 E(NOE )=57.183 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =113.095 grad(E)=0.361 E(BOND)=3.786 E(ANGL)=18.471 | | E(IMPR)=3.283 E(VDW )=19.065 E(CDIH)=11.228 E(NOE )=57.262 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =112.932 grad(E)=0.474 E(BOND)=3.763 E(ANGL)=18.278 | | E(IMPR)=3.275 E(VDW )=18.858 E(CDIH)=11.139 E(NOE )=57.618 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0001 ----------------------- | Etotal =112.824 grad(E)=0.380 E(BOND)=3.721 E(ANGL)=18.225 | | E(IMPR)=3.272 E(VDW )=18.745 E(CDIH)=11.020 E(NOE )=57.839 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =112.665 grad(E)=0.394 E(BOND)=3.682 E(ANGL)=18.262 | | E(IMPR)=3.264 E(VDW )=18.535 E(CDIH)=10.788 E(NOE )=58.135 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =112.508 grad(E)=0.367 E(BOND)=3.643 E(ANGL)=18.452 | | E(IMPR)=3.235 E(VDW )=18.347 E(CDIH)=10.526 E(NOE )=58.306 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =112.284 grad(E)=0.549 E(BOND)=3.694 E(ANGL)=18.159 | | E(IMPR)=3.326 E(VDW )=17.962 E(CDIH)=10.801 E(NOE )=58.343 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =112.035 grad(E)=0.615 E(BOND)=3.754 E(ANGL)=18.215 | | E(IMPR)=3.397 E(VDW )=17.548 E(CDIH)=10.682 E(NOE )=58.439 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =111.791 grad(E)=0.299 E(BOND)=3.762 E(ANGL)=18.253 | | E(IMPR)=3.402 E(VDW )=17.318 E(CDIH)=10.551 E(NOE )=58.505 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =111.654 grad(E)=0.497 E(BOND)=3.747 E(ANGL)=18.486 | | E(IMPR)=3.440 E(VDW )=17.218 E(CDIH)=10.530 E(NOE )=58.233 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =111.424 grad(E)=0.565 E(BOND)=3.650 E(ANGL)=18.566 | | E(IMPR)=3.480 E(VDW )=17.011 E(CDIH)=10.494 E(NOE )=58.223 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =111.297 grad(E)=0.350 E(BOND)=3.635 E(ANGL)=18.633 | | E(IMPR)=3.461 E(VDW )=16.930 E(CDIH)=10.356 E(NOE )=58.282 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =111.152 grad(E)=0.344 E(BOND)=3.641 E(ANGL)=18.476 | | E(IMPR)=3.409 E(VDW )=16.931 E(CDIH)=10.453 E(NOE )=58.241 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =110.993 grad(E)=0.437 E(BOND)=3.664 E(ANGL)=18.168 | | E(IMPR)=3.423 E(VDW )=16.904 E(CDIH)=10.595 E(NOE )=58.238 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =110.789 grad(E)=0.357 E(BOND)=3.657 E(ANGL)=18.036 | | E(IMPR)=3.418 E(VDW )=16.767 E(CDIH)=10.642 E(NOE )=58.269 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.103 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.103 E(NOE)= 42.636 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.849154E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.661 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.404 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.315 Energy= 0.033 C= 1.000 Equil= -31.762 Delta= -10.447 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.698 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.69787 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.366679E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.489 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.488609 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.396 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.396155 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_45.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_45.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 46.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.123128256E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.21341 -0.33852 -0.50295 ang. mom. [amu A/ps] : 13050.84195 -25359.48067 -1566.44970 kin. ener. [Kcal/mol] : 13.27963 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1558.921 E(kin)=779.392 temperature=972.015 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1968.954 E(kin)=808.464 temperature=1008.271 | | Etotal =1160.490 grad(E)=59.486 E(BOND)=248.196 E(ANGL)=350.245 | | E(IMPR)=78.263 E(VDW )=11.676 E(CDIH)=152.829 E(NOE )=319.282 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1878.607 E(kin)=821.917 temperature=1025.050 | | Etotal =1056.690 grad(E)=58.404 E(BOND)=202.187 E(ANGL)=344.878 | | E(IMPR)=67.909 E(VDW )=14.913 E(CDIH)=127.675 E(NOE )=299.127 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1820.839 E(kin)=843.783 temperature=1052.319 | | Etotal =977.057 grad(E)=57.122 E(BOND)=174.871 E(ANGL)=408.782 | | E(IMPR)=80.393 E(VDW )=21.032 E(CDIH)=99.873 E(NOE )=192.105 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1760.224 E(kin)=826.942 temperature=1031.317 | | Etotal =933.282 grad(E)=57.747 E(BOND)=212.582 E(ANGL)=318.821 | | E(IMPR)=84.100 E(VDW )=22.949 E(CDIH)=112.121 E(NOE )=182.710 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1751.747 E(kin)=811.336 temperature=1011.853 | | Etotal =940.411 grad(E)=57.801 E(BOND)=226.617 E(ANGL)=299.382 | | E(IMPR)=78.918 E(VDW )=20.301 E(CDIH)=103.691 E(NOE )=211.502 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1693.295 E(kin)=827.905 temperature=1032.517 | | Etotal =865.390 grad(E)=52.822 E(BOND)=189.115 E(ANGL)=336.905 | | E(IMPR)=75.378 E(VDW )=22.255 E(CDIH)=71.646 E(NOE )=170.091 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1712.719 E(kin)=809.593 temperature=1009.679 | | Etotal =903.126 grad(E)=55.500 E(BOND)=194.648 E(ANGL)=330.760 | | E(IMPR)=93.817 E(VDW )=23.727 E(CDIH)=94.418 E(NOE )=165.756 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1720.561 E(kin)=811.198 temperature=1011.682 | | Etotal =909.363 grad(E)=55.789 E(BOND)=184.560 E(ANGL)=345.778 | | E(IMPR)=103.954 E(VDW )=21.792 E(CDIH)=90.786 E(NOE )=162.493 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1726.923 E(kin)=802.871 temperature=1001.297 | | Etotal =924.052 grad(E)=54.163 E(BOND)=203.725 E(ANGL)=386.528 | | E(IMPR)=68.978 E(VDW )=24.110 E(CDIH)=80.715 E(NOE )=159.996 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1724.117 E(kin)=827.174 temperature=1031.606 | | Etotal =896.943 grad(E)=56.982 E(BOND)=216.978 E(ANGL)=334.004 | | E(IMPR)=113.455 E(VDW )=24.226 E(CDIH)=76.969 E(NOE )=131.311 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1728.423 E(kin)=847.169 temperature=1056.543 | | Etotal =881.254 grad(E)=56.272 E(BOND)=194.431 E(ANGL)=353.675 | | E(IMPR)=95.079 E(VDW )=23.024 E(CDIH)=86.423 E(NOE )=128.623 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1693.762 E(kin)=782.914 temperature=976.407 | | Etotal =910.848 grad(E)=56.581 E(BOND)=198.658 E(ANGL)=380.887 | | E(IMPR)=70.959 E(VDW )=21.472 E(CDIH)=98.431 E(NOE )=140.440 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1702.310 E(kin)=801.873 temperature=1000.052 | | Etotal =900.437 grad(E)=55.299 E(BOND)=207.459 E(ANGL)=364.344 | | E(IMPR)=87.000 E(VDW )=22.013 E(CDIH)=82.723 E(NOE )=136.897 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1705.823 E(kin)=806.614 temperature=1005.965 | | Etotal =899.209 grad(E)=55.457 E(BOND)=194.281 E(ANGL)=385.251 | | E(IMPR)=80.518 E(VDW )=20.688 E(CDIH)=81.560 E(NOE )=136.910 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1693.025 E(kin)=801.018 temperature=998.986 | | Etotal =892.007 grad(E)=57.721 E(BOND)=221.197 E(ANGL)=379.244 | | E(IMPR)=81.340 E(VDW )=20.594 E(CDIH)=71.369 E(NOE )=118.264 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1700.044 E(kin)=773.155 temperature=964.237 | | Etotal =926.888 grad(E)=58.407 E(BOND)=215.169 E(ANGL)=394.978 | | E(IMPR)=105.271 E(VDW )=20.212 E(CDIH)=81.535 E(NOE )=109.724 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1747.270 E(kin)=832.238 temperature=1037.921 | | Etotal =915.033 grad(E)=54.669 E(BOND)=194.942 E(ANGL)=360.614 | | E(IMPR)=95.303 E(VDW )=20.711 E(CDIH)=105.536 E(NOE )=137.927 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1735.234 E(kin)=771.495 temperature=962.167 | | Etotal =963.738 grad(E)=61.814 E(BOND)=253.941 E(ANGL)=374.979 | | E(IMPR)=77.335 E(VDW )=24.657 E(CDIH)=102.977 E(NOE )=129.850 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1711.807 E(kin)=796.081 temperature=992.828 | | Etotal =915.726 grad(E)=60.850 E(BOND)=239.155 E(ANGL)=323.269 | | E(IMPR)=92.448 E(VDW )=23.282 E(CDIH)=97.387 E(NOE )=140.186 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1728.146 E(kin)=804.590 temperature=1003.440 | | Etotal =923.556 grad(E)=56.467 E(BOND)=209.076 E(ANGL)=413.983 | | E(IMPR)=75.352 E(VDW )=24.808 E(CDIH)=82.921 E(NOE )=117.416 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1678.669 E(kin)=807.152 temperature=1006.636 | | Etotal =871.517 grad(E)=55.568 E(BOND)=184.032 E(ANGL)=395.125 | | E(IMPR)=87.990 E(VDW )=24.862 E(CDIH)=60.874 E(NOE )=118.635 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1681.424 E(kin)=782.665 temperature=976.097 | | Etotal =898.759 grad(E)=58.037 E(BOND)=226.174 E(ANGL)=334.310 | | E(IMPR)=110.221 E(VDW )=27.557 E(CDIH)=70.351 E(NOE )=130.145 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1680.388 E(kin)=809.174 temperature=1009.157 | | Etotal =871.213 grad(E)=57.448 E(BOND)=244.129 E(ANGL)=329.391 | | E(IMPR)=83.335 E(VDW )=25.986 E(CDIH)=71.624 E(NOE )=116.749 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1629.927 E(kin)=798.040 temperature=995.271 | | Etotal =831.887 grad(E)=56.067 E(BOND)=206.735 E(ANGL)=346.493 | | E(IMPR)=87.195 E(VDW )=24.273 E(CDIH)=63.547 E(NOE )=103.644 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1674.748 E(kin)=775.259 temperature=966.860 | | Etotal =899.489 grad(E)=56.142 E(BOND)=241.747 E(ANGL)=350.212 | | E(IMPR)=99.318 E(VDW )=25.451 E(CDIH)=75.412 E(NOE )=107.348 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1673.648 E(kin)=771.461 temperature=962.124 | | Etotal =902.186 grad(E)=58.987 E(BOND)=212.209 E(ANGL)=365.072 | | E(IMPR)=97.915 E(VDW )=30.283 E(CDIH)=78.574 E(NOE )=118.133 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1697.192 E(kin)=791.790 temperature=987.476 | | Etotal =905.402 grad(E)=58.881 E(BOND)=243.646 E(ANGL)=353.766 | | E(IMPR)=115.515 E(VDW )=32.788 E(CDIH)=54.777 E(NOE )=104.909 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1629.634 E(kin)=782.146 temperature=975.449 | | Etotal =847.488 grad(E)=58.301 E(BOND)=218.630 E(ANGL)=347.155 | | E(IMPR)=107.431 E(VDW )=36.516 E(CDIH)=37.898 E(NOE )=99.857 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1641.748 E(kin)=773.781 temperature=965.017 | | Etotal =867.967 grad(E)=58.700 E(BOND)=205.263 E(ANGL)=406.772 | | E(IMPR)=80.867 E(VDW )=38.731 E(CDIH)=44.295 E(NOE )=92.040 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1613.566 E(kin)=806.732 temperature=1006.112 | | Etotal =806.834 grad(E)=58.302 E(BOND)=215.658 E(ANGL)=328.893 | | E(IMPR)=86.969 E(VDW )=40.332 E(CDIH)=54.023 E(NOE )=80.958 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1592.011 E(kin)=798.341 temperature=995.647 | | Etotal =793.670 grad(E)=56.785 E(BOND)=206.986 E(ANGL)=343.918 | | E(IMPR)=86.398 E(VDW )=39.112 E(CDIH)=86.596 E(NOE )=30.660 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1619.518 E(kin)=796.548 temperature=993.410 | | Etotal =822.970 grad(E)=56.069 E(BOND)=222.460 E(ANGL)=349.019 | | E(IMPR)=77.420 E(VDW )=38.906 E(CDIH)=101.906 E(NOE )=33.258 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1633.266 E(kin)=777.259 temperature=969.354 | | Etotal =856.008 grad(E)=59.225 E(BOND)=206.940 E(ANGL)=382.540 | | E(IMPR)=112.136 E(VDW )=38.288 E(CDIH)=72.917 E(NOE )=43.186 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1570.465 E(kin)=804.607 temperature=1003.461 | | Etotal =765.858 grad(E)=57.863 E(BOND)=226.403 E(ANGL)=315.700 | | E(IMPR)=83.173 E(VDW )=38.498 E(CDIH)=72.066 E(NOE )=30.018 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1563.544 E(kin)=803.723 temperature=1002.359 | | Etotal =759.822 grad(E)=56.477 E(BOND)=199.891 E(ANGL)=355.406 | | E(IMPR)=78.029 E(VDW )=37.689 E(CDIH)=60.515 E(NOE )=28.292 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1532.353 E(kin)=757.936 temperature=945.256 | | Etotal =774.417 grad(E)=58.208 E(BOND)=204.461 E(ANGL)=364.358 | | E(IMPR)=83.422 E(VDW )=37.608 E(CDIH)=57.661 E(NOE )=26.907 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1613.941 E(kin)=819.736 temperature=1022.330 | | Etotal =794.205 grad(E)=56.266 E(BOND)=194.838 E(ANGL)=367.019 | | E(IMPR)=95.151 E(VDW )=38.508 E(CDIH)=77.706 E(NOE )=20.983 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1624.605 E(kin)=791.560 temperature=987.190 | | Etotal =833.044 grad(E)=60.372 E(BOND)=233.103 E(ANGL)=361.797 | | E(IMPR)=90.297 E(VDW )=42.671 E(CDIH)=78.400 E(NOE )=26.776 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1637.274 E(kin)=805.573 temperature=1004.667 | | Etotal =831.701 grad(E)=56.781 E(BOND)=189.365 E(ANGL)=398.055 | | E(IMPR)=88.797 E(VDW )=46.063 E(CDIH)=71.324 E(NOE )=38.098 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1655.143 E(kin)=833.145 temperature=1039.053 | | Etotal =821.998 grad(E)=55.593 E(BOND)=196.552 E(ANGL)=392.948 | | E(IMPR)=73.519 E(VDW )=49.528 E(CDIH)=82.897 E(NOE )=26.554 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1625.362 E(kin)=821.283 temperature=1024.258 | | Etotal =804.080 grad(E)=58.350 E(BOND)=228.420 E(ANGL)=341.249 | | E(IMPR)=73.809 E(VDW )=50.457 E(CDIH)=78.683 E(NOE )=31.462 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1624.368 E(kin)=812.625 temperature=1013.461 | | Etotal =811.742 grad(E)=57.440 E(BOND)=236.136 E(ANGL)=333.180 | | E(IMPR)=79.093 E(VDW )=53.164 E(CDIH)=75.814 E(NOE )=34.356 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1620.481 E(kin)=813.937 temperature=1015.097 | | Etotal =806.544 grad(E)=56.903 E(BOND)=223.620 E(ANGL)=328.530 | | E(IMPR)=101.155 E(VDW )=56.583 E(CDIH)=62.738 E(NOE )=33.918 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1634.549 E(kin)=809.397 temperature=1009.435 | | Etotal =825.152 grad(E)=56.975 E(BOND)=212.204 E(ANGL)=371.456 | | E(IMPR)=102.244 E(VDW )=58.820 E(CDIH)=59.068 E(NOE )=21.360 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1671.011 E(kin)=769.092 temperature=959.169 | | Etotal =901.919 grad(E)=62.147 E(BOND)=235.412 E(ANGL)=432.667 | | E(IMPR)=83.952 E(VDW )=60.206 E(CDIH)=64.602 E(NOE )=25.080 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1684.693 E(kin)=772.969 temperature=964.005 | | Etotal =911.723 grad(E)=60.142 E(BOND)=215.622 E(ANGL)=427.369 | | E(IMPR)=100.404 E(VDW )=61.833 E(CDIH)=79.223 E(NOE )=27.272 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1707.998 E(kin)=798.610 temperature=995.982 | | Etotal =909.388 grad(E)=59.359 E(BOND)=239.110 E(ANGL)=397.425 | | E(IMPR)=95.184 E(VDW )=60.393 E(CDIH)=79.499 E(NOE )=37.776 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1692.733 E(kin)=799.284 temperature=996.823 | | Etotal =893.449 grad(E)=58.649 E(BOND)=216.092 E(ANGL)=412.067 | | E(IMPR)=91.499 E(VDW )=61.279 E(CDIH)=87.786 E(NOE )=24.727 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1714.313 E(kin)=787.739 temperature=982.425 | | Etotal =926.574 grad(E)=60.299 E(BOND)=230.581 E(ANGL)=442.444 | | E(IMPR)=81.111 E(VDW )=59.612 E(CDIH)=75.258 E(NOE )=37.568 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1675.446 E(kin)=782.199 temperature=975.515 | | Etotal =893.248 grad(E)=61.058 E(BOND)=254.475 E(ANGL)=365.776 | | E(IMPR)=98.823 E(VDW )=54.209 E(CDIH)=81.643 E(NOE )=38.322 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1657.944 E(kin)=793.932 temperature=990.148 | | Etotal =864.012 grad(E)=58.463 E(BOND)=210.153 E(ANGL)=382.560 | | E(IMPR)=101.120 E(VDW )=45.087 E(CDIH)=89.177 E(NOE )=35.915 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1616.376 E(kin)=781.509 temperature=974.655 | | Etotal =834.867 grad(E)=61.142 E(BOND)=227.127 E(ANGL)=373.135 | | E(IMPR)=90.898 E(VDW )=37.622 E(CDIH)=93.801 E(NOE )=12.284 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1606.064 E(kin)=771.147 temperature=961.732 | | Etotal =834.917 grad(E)=57.776 E(BOND)=214.571 E(ANGL)=386.908 | | E(IMPR)=82.877 E(VDW )=33.533 E(CDIH)=89.014 E(NOE )=28.014 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1607.361 E(kin)=834.855 temperature=1041.185 | | Etotal =772.506 grad(E)=56.451 E(BOND)=204.321 E(ANGL)=355.141 | | E(IMPR)=75.031 E(VDW )=32.008 E(CDIH)=84.503 E(NOE )=21.501 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1648.602 E(kin)=786.678 temperature=981.101 | | Etotal =861.924 grad(E)=58.102 E(BOND)=237.867 E(ANGL)=391.140 | | E(IMPR)=73.779 E(VDW )=32.477 E(CDIH)=100.893 E(NOE )=25.768 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1687.999 E(kin)=809.670 temperature=1009.775 | | Etotal =878.329 grad(E)=57.584 E(BOND)=213.075 E(ANGL)=413.301 | | E(IMPR)=98.776 E(VDW )=30.904 E(CDIH)=95.649 E(NOE )=26.624 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1649.974 E(kin)=826.277 temperature=1030.487 | | Etotal =823.697 grad(E)=56.828 E(BOND)=231.763 E(ANGL)=344.498 | | E(IMPR)=100.850 E(VDW )=32.350 E(CDIH)=92.855 E(NOE )=21.381 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1703.048 E(kin)=799.794 temperature=997.459 | | Etotal =903.254 grad(E)=58.262 E(BOND)=207.575 E(ANGL)=424.756 | | E(IMPR)=88.292 E(VDW )=34.916 E(CDIH)=102.288 E(NOE )=45.427 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1682.536 E(kin)=792.674 temperature=988.579 | | Etotal =889.862 grad(E)=56.881 E(BOND)=202.811 E(ANGL)=430.445 | | E(IMPR)=76.979 E(VDW )=37.315 E(CDIH)=102.245 E(NOE )=40.067 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1665.449 E(kin)=802.086 temperature=1000.318 | | Etotal =863.363 grad(E)=57.961 E(BOND)=238.023 E(ANGL)=362.770 | | E(IMPR)=97.844 E(VDW )=38.605 E(CDIH)=87.475 E(NOE )=38.645 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1655.440 E(kin)=800.514 temperature=998.357 | | Etotal =854.926 grad(E)=58.895 E(BOND)=232.790 E(ANGL)=383.596 | | E(IMPR)=95.227 E(VDW )=37.622 E(CDIH)=75.934 E(NOE )=29.757 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1677.501 E(kin)=794.237 temperature=990.528 | | Etotal =883.265 grad(E)=60.612 E(BOND)=233.402 E(ANGL)=396.798 | | E(IMPR)=102.700 E(VDW )=34.533 E(CDIH)=103.724 E(NOE )=12.106 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1649.146 E(kin)=804.055 temperature=1002.773 | | Etotal =845.091 grad(E)=59.005 E(BOND)=204.528 E(ANGL)=408.532 | | E(IMPR)=93.511 E(VDW )=32.697 E(CDIH)=85.423 E(NOE )=20.399 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1624.091 E(kin)=798.386 temperature=995.703 | | Etotal =825.705 grad(E)=58.656 E(BOND)=200.937 E(ANGL)=389.286 | | E(IMPR)=96.886 E(VDW )=30.594 E(CDIH)=79.593 E(NOE )=28.408 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1641.761 E(kin)=802.188 temperature=1000.444 | | Etotal =839.573 grad(E)=58.294 E(BOND)=232.400 E(ANGL)=383.947 | | E(IMPR)=95.964 E(VDW )=26.347 E(CDIH)=75.122 E(NOE )=25.792 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1613.399 E(kin)=774.935 temperature=966.457 | | Etotal =838.463 grad(E)=59.141 E(BOND)=253.740 E(ANGL)=358.933 | | E(IMPR)=100.961 E(VDW )=24.199 E(CDIH)=79.811 E(NOE )=20.820 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1603.492 E(kin)=808.287 temperature=1008.050 | | Etotal =795.205 grad(E)=58.901 E(BOND)=231.334 E(ANGL)=334.009 | | E(IMPR)=75.653 E(VDW )=23.225 E(CDIH)=89.870 E(NOE )=41.115 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1644.665 E(kin)=804.494 temperature=1003.321 | | Etotal =840.171 grad(E)=57.905 E(BOND)=219.041 E(ANGL)=372.010 | | E(IMPR)=121.633 E(VDW )=24.466 E(CDIH)=82.582 E(NOE )=20.439 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1599.329 E(kin)=861.122 temperature=1073.944 | | Etotal =738.206 grad(E)=56.038 E(BOND)=227.194 E(ANGL)=313.157 | | E(IMPR)=64.492 E(VDW )=24.167 E(CDIH)=78.858 E(NOE )=30.338 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1565.751 E(kin)=796.341 temperature=993.153 | | Etotal =769.410 grad(E)=57.934 E(BOND)=197.517 E(ANGL)=364.786 | | E(IMPR)=93.498 E(VDW )=26.077 E(CDIH)=69.425 E(NOE )=18.107 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1599.645 E(kin)=827.357 temperature=1031.834 | | Etotal =772.288 grad(E)=56.617 E(BOND)=218.384 E(ANGL)=363.893 | | E(IMPR)=84.565 E(VDW )=28.281 E(CDIH)=58.841 E(NOE )=18.324 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1628.337 E(kin)=794.323 temperature=990.636 | | Etotal =834.013 grad(E)=58.477 E(BOND)=225.877 E(ANGL)=380.243 | | E(IMPR)=99.578 E(VDW )=33.079 E(CDIH)=58.896 E(NOE )=36.339 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1693.149 E(kin)=816.917 temperature=1018.813 | | Etotal =876.232 grad(E)=60.689 E(BOND)=224.478 E(ANGL)=409.242 | | E(IMPR)=109.376 E(VDW )=33.969 E(CDIH)=68.083 E(NOE )=31.085 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1634.063 E(kin)=814.066 temperature=1015.258 | | Etotal =819.998 grad(E)=58.504 E(BOND)=203.573 E(ANGL)=415.798 | | E(IMPR)=84.981 E(VDW )=37.262 E(CDIH)=49.756 E(NOE )=28.628 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1675.105 E(kin)=803.759 temperature=1002.404 | | Etotal =871.345 grad(E)=61.450 E(BOND)=233.846 E(ANGL)=412.656 | | E(IMPR)=87.093 E(VDW )=36.560 E(CDIH)=62.433 E(NOE )=38.757 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1699.315 E(kin)=832.830 temperature=1038.660 | | Etotal =866.485 grad(E)=59.662 E(BOND)=190.607 E(ANGL)=427.377 | | E(IMPR)=89.263 E(VDW )=37.490 E(CDIH)=68.455 E(NOE )=53.293 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1758.871 E(kin)=851.854 temperature=1062.385 | | Etotal =907.017 grad(E)=60.766 E(BOND)=233.158 E(ANGL)=405.089 | | E(IMPR)=86.762 E(VDW )=40.258 E(CDIH)=85.691 E(NOE )=56.059 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1701.366 E(kin)=852.230 temperature=1062.855 | | Etotal =849.135 grad(E)=60.189 E(BOND)=242.908 E(ANGL)=369.349 | | E(IMPR)=72.024 E(VDW )=39.658 E(CDIH)=84.767 E(NOE )=40.430 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1718.681 E(kin)=776.308 temperature=968.168 | | Etotal =942.373 grad(E)=63.693 E(BOND)=273.675 E(ANGL)=427.616 | | E(IMPR)=95.981 E(VDW )=41.009 E(CDIH)=77.718 E(NOE )=26.374 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1670.129 E(kin)=751.267 temperature=936.939 | | Etotal =918.862 grad(E)=64.336 E(BOND)=272.280 E(ANGL)=398.442 | | E(IMPR)=87.337 E(VDW )=38.701 E(CDIH)=56.435 E(NOE )=65.666 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1686.602 E(kin)=754.748 temperature=941.280 | | Etotal =931.854 grad(E)=65.170 E(BOND)=290.063 E(ANGL)=392.305 | | E(IMPR)=99.599 E(VDW )=35.557 E(CDIH)=57.777 E(NOE )=56.553 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1688.025 E(kin)=763.711 temperature=952.458 | | Etotal =924.314 grad(E)=61.798 E(BOND)=240.764 E(ANGL)=461.379 | | E(IMPR)=85.092 E(VDW )=30.817 E(CDIH)=62.017 E(NOE )=44.245 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1710.930 E(kin)=792.925 temperature=988.893 | | Etotal =918.005 grad(E)=63.087 E(BOND)=266.011 E(ANGL)=402.696 | | E(IMPR)=97.689 E(VDW )=27.046 E(CDIH)=76.168 E(NOE )=48.395 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1723.065 E(kin)=823.514 temperature=1027.041 | | Etotal =899.552 grad(E)=59.116 E(BOND)=231.131 E(ANGL)=421.093 | | E(IMPR)=119.898 E(VDW )=28.010 E(CDIH)=66.251 E(NOE )=33.169 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1656.319 E(kin)=835.380 temperature=1041.840 | | Etotal =820.939 grad(E)=58.431 E(BOND)=241.932 E(ANGL)=372.398 | | E(IMPR)=98.631 E(VDW )=23.840 E(CDIH)=65.200 E(NOE )=18.938 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1662.769 E(kin)=811.008 temperature=1011.445 | | Etotal =851.760 grad(E)=62.703 E(BOND)=266.284 E(ANGL)=407.195 | | E(IMPR)=68.464 E(VDW )=24.497 E(CDIH)=59.382 E(NOE )=25.939 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1666.673 E(kin)=790.070 temperature=985.331 | | Etotal =876.603 grad(E)=59.846 E(BOND)=249.840 E(ANGL)=412.453 | | E(IMPR)=96.423 E(VDW )=27.381 E(CDIH)=65.595 E(NOE )=24.912 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1688.344 E(kin)=769.159 temperature=959.253 | | Etotal =919.185 grad(E)=62.446 E(BOND)=233.987 E(ANGL)=447.183 | | E(IMPR)=107.830 E(VDW )=30.648 E(CDIH)=71.271 E(NOE )=28.265 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1693.612 E(kin)=788.722 temperature=983.650 | | Etotal =904.890 grad(E)=60.160 E(BOND)=246.418 E(ANGL)=441.186 | | E(IMPR)=91.741 E(VDW )=31.851 E(CDIH)=69.038 E(NOE )=24.655 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1688.896 E(kin)=780.460 temperature=973.347 | | Etotal =908.436 grad(E)=61.986 E(BOND)=245.381 E(ANGL)=416.055 | | E(IMPR)=112.004 E(VDW )=31.441 E(CDIH)=81.594 E(NOE )=21.961 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1666.432 E(kin)=756.086 temperature=942.948 | | Etotal =910.346 grad(E)=62.939 E(BOND)=224.582 E(ANGL)=447.523 | | E(IMPR)=111.119 E(VDW )=28.463 E(CDIH)=73.341 E(NOE )=25.318 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1654.146 E(kin)=812.951 temperature=1013.868 | | Etotal =841.195 grad(E)=60.360 E(BOND)=229.540 E(ANGL)=409.101 | | E(IMPR)=75.195 E(VDW )=28.032 E(CDIH)=73.141 E(NOE )=26.186 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1627.804 E(kin)=800.149 temperature=997.902 | | Etotal =827.655 grad(E)=61.406 E(BOND)=251.559 E(ANGL)=366.881 | | E(IMPR)=101.583 E(VDW )=29.511 E(CDIH)=57.589 E(NOE )=20.531 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1642.545 E(kin)=800.884 temperature=998.818 | | Etotal =841.661 grad(E)=61.489 E(BOND)=243.265 E(ANGL)=402.734 | | E(IMPR)=83.127 E(VDW )=30.138 E(CDIH)=63.241 E(NOE )=19.157 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1690.494 E(kin)=806.134 temperature=1005.366 | | Etotal =884.360 grad(E)=65.143 E(BOND)=276.406 E(ANGL)=387.747 | | E(IMPR)=94.850 E(VDW )=32.079 E(CDIH)=70.546 E(NOE )=22.732 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1658.551 E(kin)=754.331 temperature=940.760 | | Etotal =904.220 grad(E)=61.242 E(BOND)=251.600 E(ANGL)=402.153 | | E(IMPR)=126.575 E(VDW )=31.318 E(CDIH)=74.660 E(NOE )=17.914 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1653.090 E(kin)=786.748 temperature=981.189 | | Etotal =866.342 grad(E)=60.597 E(BOND)=234.058 E(ANGL)=405.064 | | E(IMPR)=91.406 E(VDW )=33.715 E(CDIH)=92.115 E(NOE )=9.984 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1681.202 E(kin)=830.479 temperature=1035.727 | | Etotal =850.723 grad(E)=61.779 E(BOND)=245.979 E(ANGL)=392.247 | | E(IMPR)=88.764 E(VDW )=35.876 E(CDIH)=72.018 E(NOE )=15.839 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1652.198 E(kin)=829.099 temperature=1034.007 | | Etotal =823.099 grad(E)=62.586 E(BOND)=240.740 E(ANGL)=373.029 | | E(IMPR)=91.484 E(VDW )=38.495 E(CDIH)=55.615 E(NOE )=23.735 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1650.008 E(kin)=857.792 temperature=1069.790 | | Etotal =792.217 grad(E)=59.226 E(BOND)=243.783 E(ANGL)=332.549 | | E(IMPR)=95.450 E(VDW )=40.253 E(CDIH)=59.603 E(NOE )=20.578 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1645.606 E(kin)=798.830 temperature=996.256 | | Etotal =846.776 grad(E)=63.240 E(BOND)=222.878 E(ANGL)=413.840 | | E(IMPR)=88.610 E(VDW )=39.488 E(CDIH)=69.067 E(NOE )=12.893 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1646.808 E(kin)=847.528 temperature=1056.990 | | Etotal =799.280 grad(E)=60.518 E(BOND)=244.591 E(ANGL)=360.374 | | E(IMPR)=81.124 E(VDW )=36.401 E(CDIH)=54.448 E(NOE )=22.342 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1660.586 E(kin)=779.907 temperature=972.656 | | Etotal =880.680 grad(E)=62.773 E(BOND)=256.461 E(ANGL)=415.946 | | E(IMPR)=82.934 E(VDW )=36.801 E(CDIH)=62.621 E(NOE )=25.916 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1626.341 E(kin)=833.218 temperature=1039.143 | | Etotal =793.123 grad(E)=59.260 E(BOND)=242.421 E(ANGL)=361.812 | | E(IMPR)=70.739 E(VDW )=40.124 E(CDIH)=60.513 E(NOE )=17.515 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1605.996 E(kin)=781.054 temperature=974.087 | | Etotal =824.943 grad(E)=63.190 E(BOND)=275.400 E(ANGL)=358.721 | | E(IMPR)=82.355 E(VDW )=42.168 E(CDIH)=53.753 E(NOE )=12.546 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1619.489 E(kin)=817.819 temperature=1019.939 | | Etotal =801.670 grad(E)=61.858 E(BOND)=235.769 E(ANGL)=348.642 | | E(IMPR)=91.256 E(VDW )=43.549 E(CDIH)=61.618 E(NOE )=20.836 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1642.836 E(kin)=786.717 temperature=981.150 | | Etotal =856.119 grad(E)=62.889 E(BOND)=263.641 E(ANGL)=341.382 | | E(IMPR)=112.053 E(VDW )=44.504 E(CDIH)=59.983 E(NOE )=34.556 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1665.315 E(kin)=808.777 temperature=1008.662 | | Etotal =856.538 grad(E)=61.843 E(BOND)=252.209 E(ANGL)=402.271 | | E(IMPR)=72.219 E(VDW )=43.530 E(CDIH)=60.059 E(NOE )=26.250 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1655.744 E(kin)=797.601 temperature=994.724 | | Etotal =858.143 grad(E)=63.113 E(BOND)=244.296 E(ANGL)=370.091 | | E(IMPR)=90.662 E(VDW )=43.079 E(CDIH)=78.730 E(NOE )=31.286 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1686.754 E(kin)=807.703 temperature=1007.322 | | Etotal =879.052 grad(E)=60.995 E(BOND)=249.965 E(ANGL)=394.000 | | E(IMPR)=108.622 E(VDW )=41.625 E(CDIH)=71.787 E(NOE )=13.052 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1693.215 E(kin)=817.852 temperature=1019.980 | | Etotal =875.363 grad(E)=60.583 E(BOND)=239.853 E(ANGL)=393.305 | | E(IMPR)=107.713 E(VDW )=43.001 E(CDIH)=68.964 E(NOE )=22.528 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1725.285 E(kin)=817.995 temperature=1020.158 | | Etotal =907.290 grad(E)=65.290 E(BOND)=263.698 E(ANGL)=393.604 | | E(IMPR)=111.062 E(VDW )=42.793 E(CDIH)=67.231 E(NOE )=28.902 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1687.417 E(kin)=820.277 temperature=1023.005 | | Etotal =867.140 grad(E)=63.188 E(BOND)=248.869 E(ANGL)=384.531 | | E(IMPR)=97.815 E(VDW )=43.719 E(CDIH)=68.585 E(NOE )=23.621 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1665.352 E(kin)=822.079 temperature=1025.252 | | Etotal =843.273 grad(E)=61.974 E(BOND)=254.990 E(ANGL)=365.627 | | E(IMPR)=90.632 E(VDW )=45.171 E(CDIH)=67.755 E(NOE )=19.099 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1668.724 E(kin)=806.570 temperature=1005.909 | | Etotal =862.154 grad(E)=60.648 E(BOND)=234.745 E(ANGL)=365.739 | | E(IMPR)=103.463 E(VDW )=45.707 E(CDIH)=85.964 E(NOE )=26.536 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1698.387 E(kin)=794.997 temperature=991.476 | | Etotal =903.390 grad(E)=65.400 E(BOND)=296.361 E(ANGL)=382.815 | | E(IMPR)=80.285 E(VDW )=45.410 E(CDIH)=82.437 E(NOE )=16.082 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1671.263 E(kin)=825.519 temperature=1029.542 | | Etotal =845.743 grad(E)=63.250 E(BOND)=258.598 E(ANGL)=377.068 | | E(IMPR)=81.736 E(VDW )=43.626 E(CDIH)=56.976 E(NOE )=27.738 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1661.586 E(kin)=835.170 temperature=1041.578 | | Etotal =826.416 grad(E)=60.714 E(BOND)=229.276 E(ANGL)=390.308 | | E(IMPR)=83.989 E(VDW )=43.471 E(CDIH)=54.587 E(NOE )=24.785 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1681.905 E(kin)=847.068 temperature=1056.416 | | Etotal =834.837 grad(E)=63.350 E(BOND)=247.158 E(ANGL)=359.697 | | E(IMPR)=86.092 E(VDW )=41.792 E(CDIH)=78.705 E(NOE )=21.393 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1676.027 E(kin)=733.247 temperature=914.465 | | Etotal =942.780 grad(E)=67.796 E(BOND)=286.736 E(ANGL)=419.781 | | E(IMPR)=90.967 E(VDW )=42.931 E(CDIH)=78.138 E(NOE )=24.226 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1677.231 E(kin)=770.478 temperature=960.897 | | Etotal =906.753 grad(E)=67.538 E(BOND)=284.572 E(ANGL)=374.236 | | E(IMPR)=114.196 E(VDW )=46.925 E(CDIH)=60.254 E(NOE )=26.570 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1647.508 E(kin)=775.459 temperature=967.110 | | Etotal =872.050 grad(E)=66.778 E(BOND)=263.460 E(ANGL)=399.365 | | E(IMPR)=81.535 E(VDW )=51.942 E(CDIH)=58.226 E(NOE )=17.521 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1649.778 E(kin)=784.579 temperature=978.483 | | Etotal =865.199 grad(E)=63.269 E(BOND)=224.604 E(ANGL)=417.482 | | E(IMPR)=91.079 E(VDW )=54.764 E(CDIH)=52.115 E(NOE )=25.155 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1659.709 E(kin)=798.518 temperature=995.868 | | Etotal =861.190 grad(E)=64.668 E(BOND)=255.354 E(ANGL)=364.181 | | E(IMPR)=87.070 E(VDW )=57.128 E(CDIH)=65.132 E(NOE )=32.326 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1669.115 E(kin)=782.790 temperature=976.252 | | Etotal =886.325 grad(E)=65.803 E(BOND)=301.504 E(ANGL)=370.100 | | E(IMPR)=84.391 E(VDW )=52.238 E(CDIH)=58.531 E(NOE )=19.562 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1647.849 E(kin)=783.654 temperature=977.330 | | Etotal =864.195 grad(E)=64.079 E(BOND)=260.069 E(ANGL)=378.741 | | E(IMPR)=92.942 E(VDW )=50.847 E(CDIH)=56.176 E(NOE )=25.419 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1668.641 E(kin)=796.075 temperature=992.821 | | Etotal =872.566 grad(E)=67.785 E(BOND)=293.346 E(ANGL)=377.274 | | E(IMPR)=57.637 E(VDW )=46.769 E(CDIH)=74.968 E(NOE )=22.572 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1654.801 E(kin)=836.160 temperature=1042.813 | | Etotal =818.641 grad(E)=63.231 E(BOND)=223.502 E(ANGL)=361.251 | | E(IMPR)=88.642 E(VDW )=42.038 E(CDIH)=68.673 E(NOE )=34.534 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1626.190 E(kin)=802.943 temperature=1001.386 | | Etotal =823.247 grad(E)=66.187 E(BOND)=281.936 E(ANGL)=358.342 | | E(IMPR)=68.831 E(VDW )=37.363 E(CDIH)=56.851 E(NOE )=19.924 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1607.579 E(kin)=811.289 temperature=1011.794 | | Etotal =796.291 grad(E)=63.285 E(BOND)=265.375 E(ANGL)=358.505 | | E(IMPR)=62.935 E(VDW )=32.702 E(CDIH)=54.476 E(NOE )=22.296 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1620.259 E(kin)=838.237 temperature=1045.403 | | Etotal =782.022 grad(E)=65.996 E(BOND)=267.986 E(ANGL)=333.918 | | E(IMPR)=65.308 E(VDW )=27.726 E(CDIH)=67.609 E(NOE )=19.475 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1616.947 E(kin)=776.091 temperature=967.898 | | Etotal =840.856 grad(E)=65.039 E(BOND)=273.602 E(ANGL)=382.783 | | E(IMPR)=78.683 E(VDW )=25.214 E(CDIH)=63.468 E(NOE )=17.105 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1611.932 E(kin)=790.665 temperature=986.074 | | Etotal =821.267 grad(E)=64.868 E(BOND)=271.874 E(ANGL)=375.385 | | E(IMPR)=65.653 E(VDW )=28.120 E(CDIH)=54.751 E(NOE )=25.484 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1608.374 E(kin)=824.511 temperature=1028.284 | | Etotal =783.864 grad(E)=62.527 E(BOND)=228.103 E(ANGL)=374.605 | | E(IMPR)=73.981 E(VDW )=28.718 E(CDIH)=48.502 E(NOE )=29.954 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1608.709 E(kin)=797.932 temperature=995.137 | | Etotal =810.777 grad(E)=63.266 E(BOND)=248.235 E(ANGL)=385.458 | | E(IMPR)=93.057 E(VDW )=27.705 E(CDIH)=43.897 E(NOE )=12.425 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1591.346 E(kin)=788.079 temperature=982.849 | | Etotal =803.267 grad(E)=64.728 E(BOND)=283.336 E(ANGL)=357.013 | | E(IMPR)=70.518 E(VDW )=30.342 E(CDIH)=38.094 E(NOE )=23.964 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1579.105 E(kin)=796.911 temperature=993.863 | | Etotal =782.194 grad(E)=61.809 E(BOND)=245.463 E(ANGL)=378.400 | | E(IMPR)=68.401 E(VDW )=32.533 E(CDIH)=38.026 E(NOE )=19.372 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1625.366 E(kin)=807.594 temperature=1007.187 | | Etotal =817.772 grad(E)=65.110 E(BOND)=270.944 E(ANGL)=360.385 | | E(IMPR)=64.375 E(VDW )=35.390 E(CDIH)=59.089 E(NOE )=27.589 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1640.421 E(kin)=786.252 temperature=980.570 | | Etotal =854.169 grad(E)=63.512 E(BOND)=269.786 E(ANGL)=388.057 | | E(IMPR)=82.423 E(VDW )=37.365 E(CDIH)=59.570 E(NOE )=16.969 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1652.861 E(kin)=786.539 temperature=980.927 | | Etotal =866.322 grad(E)=65.043 E(BOND)=252.450 E(ANGL)=412.175 | | E(IMPR)=86.090 E(VDW )=34.692 E(CDIH)=51.386 E(NOE )=29.530 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1638.708 E(kin)=834.743 temperature=1041.046 | | Etotal =803.965 grad(E)=63.740 E(BOND)=242.673 E(ANGL)=359.118 | | E(IMPR)=82.312 E(VDW )=35.377 E(CDIH)=45.336 E(NOE )=39.150 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1590.644 E(kin)=861.598 temperature=1074.537 | | Etotal =729.046 grad(E)=63.189 E(BOND)=242.371 E(ANGL)=327.265 | | E(IMPR)=64.819 E(VDW )=33.370 E(CDIH)=34.308 E(NOE )=26.913 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1602.123 E(kin)=832.161 temperature=1037.826 | | Etotal =769.961 grad(E)=62.278 E(BOND)=254.229 E(ANGL)=355.384 | | E(IMPR)=68.636 E(VDW )=25.210 E(CDIH)=45.822 E(NOE )=20.680 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1600.222 E(kin)=818.972 temperature=1021.377 | | Etotal =781.250 grad(E)=62.680 E(BOND)=239.681 E(ANGL)=379.733 | | E(IMPR)=62.211 E(VDW )=20.547 E(CDIH)=49.023 E(NOE )=30.055 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1593.677 E(kin)=790.434 temperature=985.786 | | Etotal =803.243 grad(E)=66.252 E(BOND)=283.529 E(ANGL)=359.139 | | E(IMPR)=74.695 E(VDW )=19.275 E(CDIH)=49.629 E(NOE )=16.976 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1564.803 E(kin)=804.700 temperature=1003.577 | | Etotal =760.103 grad(E)=62.013 E(BOND)=256.720 E(ANGL)=364.537 | | E(IMPR)=66.110 E(VDW )=17.452 E(CDIH)=39.447 E(NOE )=15.837 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1542.443 E(kin)=763.345 temperature=952.002 | | Etotal =779.098 grad(E)=65.514 E(BOND)=282.200 E(ANGL)=334.129 | | E(IMPR)=89.423 E(VDW )=17.791 E(CDIH)=35.381 E(NOE )=20.174 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1575.456 E(kin)=789.013 temperature=984.013 | | Etotal =786.443 grad(E)=60.687 E(BOND)=233.616 E(ANGL)=398.559 | | E(IMPR)=71.855 E(VDW )=18.315 E(CDIH)=46.971 E(NOE )=17.127 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1609.113 E(kin)=779.655 temperature=972.342 | | Etotal =829.458 grad(E)=63.968 E(BOND)=235.980 E(ANGL)=403.536 | | E(IMPR)=107.334 E(VDW )=18.202 E(CDIH)=46.118 E(NOE )=18.289 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1565.168 E(kin)=820.456 temperature=1023.228 | | Etotal =744.712 grad(E)=59.107 E(BOND)=218.958 E(ANGL)=351.232 | | E(IMPR)=95.277 E(VDW )=17.854 E(CDIH)=44.833 E(NOE )=16.556 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1567.894 E(kin)=770.004 temperature=960.306 | | Etotal =797.891 grad(E)=64.165 E(BOND)=249.456 E(ANGL)=379.824 | | E(IMPR)=74.750 E(VDW )=16.209 E(CDIH)=59.319 E(NOE )=18.332 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1576.777 E(kin)=823.146 temperature=1026.582 | | Etotal =753.631 grad(E)=61.187 E(BOND)=237.323 E(ANGL)=348.445 | | E(IMPR)=75.403 E(VDW )=18.142 E(CDIH)=60.826 E(NOE )=13.493 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1612.524 E(kin)=814.899 temperature=1016.297 | | Etotal =797.625 grad(E)=62.239 E(BOND)=253.040 E(ANGL)=356.658 | | E(IMPR)=92.686 E(VDW )=21.685 E(CDIH)=56.592 E(NOE )=16.965 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1579.628 E(kin)=833.284 temperature=1039.226 | | Etotal =746.344 grad(E)=60.823 E(BOND)=275.042 E(ANGL)=318.157 | | E(IMPR)=64.263 E(VDW )=23.806 E(CDIH)=57.137 E(NOE )=7.939 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1584.706 E(kin)=809.328 temperature=1009.349 | | Etotal =775.378 grad(E)=61.074 E(BOND)=224.230 E(ANGL)=376.327 | | E(IMPR)=73.811 E(VDW )=25.053 E(CDIH)=46.954 E(NOE )=29.004 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1557.696 E(kin)=820.224 temperature=1022.938 | | Etotal =737.472 grad(E)=58.795 E(BOND)=232.419 E(ANGL)=354.954 | | E(IMPR)=64.823 E(VDW )=22.865 E(CDIH)=47.449 E(NOE )=14.962 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1601.273 E(kin)=811.547 temperature=1012.117 | | Etotal =789.726 grad(E)=61.487 E(BOND)=240.797 E(ANGL)=364.131 | | E(IMPR)=72.000 E(VDW )=21.853 E(CDIH)=68.901 E(NOE )=22.044 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1608.538 E(kin)=772.183 temperature=963.024 | | Etotal =836.355 grad(E)=64.492 E(BOND)=254.255 E(ANGL)=392.298 | | E(IMPR)=85.616 E(VDW )=20.928 E(CDIH)=57.809 E(NOE )=25.450 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1596.104 E(kin)=810.921 temperature=1011.335 | | Etotal =785.184 grad(E)=61.330 E(BOND)=243.937 E(ANGL)=362.767 | | E(IMPR)=91.792 E(VDW )=17.982 E(CDIH)=44.455 E(NOE )=24.251 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1573.650 E(kin)=773.687 temperature=964.900 | | Etotal =799.963 grad(E)=65.980 E(BOND)=269.919 E(ANGL)=356.184 | | E(IMPR)=91.296 E(VDW )=15.908 E(CDIH)=41.299 E(NOE )=25.357 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1574.123 E(kin)=794.740 temperature=991.156 | | Etotal =779.383 grad(E)=60.452 E(BOND)=223.684 E(ANGL)=383.915 | | E(IMPR)=80.503 E(VDW )=15.042 E(CDIH)=48.194 E(NOE )=28.045 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1594.064 E(kin)=857.760 temperature=1069.751 | | Etotal =736.304 grad(E)=64.306 E(BOND)=241.435 E(ANGL)=342.121 | | E(IMPR)=77.454 E(VDW )=14.375 E(CDIH)=46.443 E(NOE )=14.476 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1571.163 E(kin)=778.250 temperature=970.590 | | Etotal =792.913 grad(E)=62.737 E(BOND)=245.636 E(ANGL)=358.853 | | E(IMPR)=109.412 E(VDW )=15.654 E(CDIH)=42.153 E(NOE )=21.205 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1552.650 E(kin)=779.440 temperature=972.074 | | Etotal =773.211 grad(E)=61.291 E(BOND)=234.464 E(ANGL)=389.375 | | E(IMPR)=74.768 E(VDW )=16.207 E(CDIH)=33.870 E(NOE )=24.527 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1620.683 E(kin)=808.461 temperature=1008.268 | | Etotal =812.222 grad(E)=63.616 E(BOND)=254.099 E(ANGL)=395.540 | | E(IMPR)=88.507 E(VDW )=19.094 E(CDIH)=39.331 E(NOE )=15.651 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1607.284 E(kin)=819.430 temperature=1021.947 | | Etotal =787.854 grad(E)=61.994 E(BOND)=269.091 E(ANGL)=368.691 | | E(IMPR)=72.603 E(VDW )=19.763 E(CDIH)=28.858 E(NOE )=28.849 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1644.205 E(kin)=777.484 temperature=969.635 | | Etotal =866.721 grad(E)=63.184 E(BOND)=268.165 E(ANGL)=397.485 | | E(IMPR)=122.460 E(VDW )=18.704 E(CDIH)=28.766 E(NOE )=31.140 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1583.997 E(kin)=841.863 temperature=1049.924 | | Etotal =742.134 grad(E)=60.865 E(BOND)=238.881 E(ANGL)=357.783 | | E(IMPR)=73.888 E(VDW )=19.339 E(CDIH)=33.236 E(NOE )=19.007 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1553.807 E(kin)=798.060 temperature=995.296 | | Etotal =755.747 grad(E)=62.652 E(BOND)=227.780 E(ANGL)=390.440 | | E(IMPR)=65.415 E(VDW )=22.360 E(CDIH)=29.068 E(NOE )=20.685 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1561.435 E(kin)=796.744 temperature=993.655 | | Etotal =764.691 grad(E)=58.462 E(BOND)=216.991 E(ANGL)=389.342 | | E(IMPR)=74.772 E(VDW )=21.822 E(CDIH)=31.956 E(NOE )=29.808 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1584.657 E(kin)=844.303 temperature=1052.969 | | Etotal =740.353 grad(E)=62.257 E(BOND)=228.794 E(ANGL)=339.470 | | E(IMPR)=81.397 E(VDW )=23.708 E(CDIH)=44.556 E(NOE )=22.428 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1559.605 E(kin)=797.577 temperature=994.693 | | Etotal =762.029 grad(E)=60.646 E(BOND)=245.913 E(ANGL)=364.694 | | E(IMPR)=75.567 E(VDW )=22.346 E(CDIH)=39.605 E(NOE )=13.904 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1574.076 E(kin)=769.824 temperature=960.082 | | Etotal =804.252 grad(E)=63.440 E(BOND)=269.934 E(ANGL)=388.751 | | E(IMPR)=75.322 E(VDW )=23.901 E(CDIH)=25.571 E(NOE )=20.773 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1560.925 E(kin)=799.103 temperature=996.598 | | Etotal =761.822 grad(E)=63.255 E(BOND)=223.163 E(ANGL)=400.667 | | E(IMPR)=72.978 E(VDW )=26.834 E(CDIH)=24.272 E(NOE )=13.908 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1585.154 E(kin)=775.552 temperature=967.225 | | Etotal =809.603 grad(E)=61.783 E(BOND)=251.178 E(ANGL)=391.002 | | E(IMPR)=92.392 E(VDW )=25.390 E(CDIH)=31.345 E(NOE )=18.295 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1621.614 E(kin)=791.789 temperature=987.475 | | Etotal =829.825 grad(E)=63.522 E(BOND)=266.025 E(ANGL)=398.357 | | E(IMPR)=90.532 E(VDW )=24.464 E(CDIH)=31.261 E(NOE )=19.185 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1610.871 E(kin)=833.009 temperature=1038.883 | | Etotal =777.862 grad(E)=64.497 E(BOND)=259.731 E(ANGL)=365.689 | | E(IMPR)=73.760 E(VDW )=24.287 E(CDIH)=34.008 E(NOE )=20.387 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1593.871 E(kin)=796.413 temperature=993.243 | | Etotal =797.457 grad(E)=61.250 E(BOND)=249.444 E(ANGL)=393.096 | | E(IMPR)=77.472 E(VDW )=21.701 E(CDIH)=37.323 E(NOE )=18.421 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1604.519 E(kin)=818.085 temperature=1020.271 | | Etotal =786.434 grad(E)=62.635 E(BOND)=269.514 E(ANGL)=347.574 | | E(IMPR)=98.165 E(VDW )=21.801 E(CDIH)=34.501 E(NOE )=14.879 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1598.140 E(kin)=810.602 temperature=1010.938 | | Etotal =787.538 grad(E)=63.574 E(BOND)=261.544 E(ANGL)=361.239 | | E(IMPR)=95.960 E(VDW )=22.046 E(CDIH)=32.771 E(NOE )=13.978 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1611.660 E(kin)=821.679 temperature=1024.753 | | Etotal =789.981 grad(E)=61.837 E(BOND)=273.803 E(ANGL)=362.071 | | E(IMPR)=73.972 E(VDW )=22.277 E(CDIH)=39.560 E(NOE )=18.298 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1594.630 E(kin)=781.841 temperature=975.068 | | Etotal =812.789 grad(E)=64.472 E(BOND)=263.930 E(ANGL)=399.258 | | E(IMPR)=76.565 E(VDW )=20.205 E(CDIH)=38.249 E(NOE )=14.583 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1584.388 E(kin)=794.543 temperature=990.910 | | Etotal =789.845 grad(E)=62.727 E(BOND)=241.154 E(ANGL)=401.391 | | E(IMPR)=82.072 E(VDW )=18.899 E(CDIH)=32.641 E(NOE )=13.689 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1570.522 E(kin)=807.433 temperature=1006.986 | | Etotal =763.089 grad(E)=61.985 E(BOND)=237.679 E(ANGL)=359.305 | | E(IMPR)=78.427 E(VDW )=21.097 E(CDIH)=35.468 E(NOE )=31.114 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1603.990 E(kin)=806.291 temperature=1005.561 | | Etotal =797.699 grad(E)=66.622 E(BOND)=300.931 E(ANGL)=342.833 | | E(IMPR)=71.142 E(VDW )=20.462 E(CDIH)=46.556 E(NOE )=15.775 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1606.682 E(kin)=802.121 temperature=1000.360 | | Etotal =804.561 grad(E)=63.817 E(BOND)=276.916 E(ANGL)=359.369 | | E(IMPR)=85.221 E(VDW )=16.237 E(CDIH)=50.581 E(NOE )=16.238 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1573.216 E(kin)=803.855 temperature=1002.524 | | Etotal =769.361 grad(E)=64.172 E(BOND)=250.428 E(ANGL)=352.674 | | E(IMPR)=79.667 E(VDW )=15.678 E(CDIH)=54.519 E(NOE )=16.396 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1580.287 E(kin)=827.969 temperature=1032.598 | | Etotal =752.318 grad(E)=62.675 E(BOND)=230.490 E(ANGL)=361.440 | | E(IMPR)=77.007 E(VDW )=15.192 E(CDIH)=50.442 E(NOE )=17.746 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1584.320 E(kin)=776.262 temperature=968.111 | | Etotal =808.059 grad(E)=66.591 E(BOND)=258.534 E(ANGL)=410.558 | | E(IMPR)=62.718 E(VDW )=13.793 E(CDIH)=44.025 E(NOE )=18.430 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1571.563 E(kin)=793.309 temperature=989.372 | | Etotal =778.253 grad(E)=65.009 E(BOND)=263.082 E(ANGL)=366.891 | | E(IMPR)=66.212 E(VDW )=13.809 E(CDIH)=44.536 E(NOE )=23.723 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1592.867 E(kin)=760.485 temperature=948.435 | | Etotal =832.383 grad(E)=66.648 E(BOND)=270.920 E(ANGL)=413.614 | | E(IMPR)=77.954 E(VDW )=14.004 E(CDIH)=42.332 E(NOE )=13.559 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1601.104 E(kin)=797.829 temperature=995.008 | | Etotal =803.275 grad(E)=66.254 E(BOND)=292.163 E(ANGL)=356.139 | | E(IMPR)=84.845 E(VDW )=15.814 E(CDIH)=41.851 E(NOE )=12.463 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1581.436 E(kin)=763.314 temperature=951.962 | | Etotal =818.122 grad(E)=67.342 E(BOND)=311.740 E(ANGL)=347.886 | | E(IMPR)=67.498 E(VDW )=16.632 E(CDIH)=51.648 E(NOE )=22.719 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1615.752 E(kin)=786.904 temperature=981.384 | | Etotal =828.848 grad(E)=67.822 E(BOND)=261.555 E(ANGL)=402.337 | | E(IMPR)=77.017 E(VDW )=18.137 E(CDIH)=50.916 E(NOE )=18.886 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1601.926 E(kin)=776.814 temperature=968.800 | | Etotal =825.112 grad(E)=67.930 E(BOND)=309.738 E(ANGL)=377.135 | | E(IMPR)=58.364 E(VDW )=17.853 E(CDIH)=45.050 E(NOE )=16.973 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1616.135 E(kin)=786.625 temperature=981.035 | | Etotal =829.510 grad(E)=69.993 E(BOND)=304.304 E(ANGL)=378.535 | | E(IMPR)=74.410 E(VDW )=17.922 E(CDIH)=42.020 E(NOE )=12.318 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1604.426 E(kin)=796.927 temperature=993.883 | | Etotal =807.499 grad(E)=66.783 E(BOND)=276.127 E(ANGL)=354.204 | | E(IMPR)=80.568 E(VDW )=19.420 E(CDIH)=46.398 E(NOE )=30.783 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1612.671 E(kin)=817.995 temperature=1020.158 | | Etotal =794.676 grad(E)=65.319 E(BOND)=279.109 E(ANGL)=355.816 | | E(IMPR)=84.680 E(VDW )=19.909 E(CDIH)=38.533 E(NOE )=16.629 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1584.861 E(kin)=772.865 temperature=963.875 | | Etotal =811.996 grad(E)=65.323 E(BOND)=254.412 E(ANGL)=405.039 | | E(IMPR)=77.819 E(VDW )=21.434 E(CDIH)=36.474 E(NOE )=16.818 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1604.131 E(kin)=761.350 temperature=949.514 | | Etotal =842.780 grad(E)=69.511 E(BOND)=284.989 E(ANGL)=416.237 | | E(IMPR)=67.460 E(VDW )=22.172 E(CDIH)=38.357 E(NOE )=13.566 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1603.722 E(kin)=830.993 temperature=1036.368 | | Etotal =772.729 grad(E)=67.014 E(BOND)=268.453 E(ANGL)=344.023 | | E(IMPR)=66.142 E(VDW )=22.847 E(CDIH)=41.328 E(NOE )=29.937 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1610.793 E(kin)=821.693 temperature=1024.771 | | Etotal =789.100 grad(E)=65.888 E(BOND)=230.051 E(ANGL)=410.066 | | E(IMPR)=59.019 E(VDW )=22.707 E(CDIH)=44.540 E(NOE )=22.716 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1597.719 E(kin)=799.301 temperature=996.844 | | Etotal =798.418 grad(E)=66.659 E(BOND)=250.118 E(ANGL)=383.640 | | E(IMPR)=83.987 E(VDW )=21.886 E(CDIH)=42.675 E(NOE )=16.113 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1590.314 E(kin)=840.231 temperature=1047.889 | | Etotal =750.083 grad(E)=63.647 E(BOND)=236.691 E(ANGL)=366.099 | | E(IMPR)=62.777 E(VDW )=21.836 E(CDIH)=45.651 E(NOE )=17.029 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1617.667 E(kin)=847.460 temperature=1056.905 | | Etotal =770.207 grad(E)=65.017 E(BOND)=258.201 E(ANGL)=349.426 | | E(IMPR)=78.144 E(VDW )=20.631 E(CDIH)=50.219 E(NOE )=13.585 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1601.540 E(kin)=804.612 temperature=1003.468 | | Etotal =796.928 grad(E)=65.697 E(BOND)=282.594 E(ANGL)=345.673 | | E(IMPR)=85.986 E(VDW )=19.535 E(CDIH)=45.736 E(NOE )=17.403 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1616.612 E(kin)=796.742 temperature=993.652 | | Etotal =819.870 grad(E)=67.480 E(BOND)=278.094 E(ANGL)=360.105 | | E(IMPR)=90.437 E(VDW )=20.542 E(CDIH)=38.906 E(NOE )=31.787 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1608.362 E(kin)=791.494 temperature=987.107 | | Etotal =816.868 grad(E)=68.280 E(BOND)=285.862 E(ANGL)=384.899 | | E(IMPR)=69.031 E(VDW )=22.350 E(CDIH)=42.123 E(NOE )=12.604 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1587.896 E(kin)=820.689 temperature=1023.518 | | Etotal =767.207 grad(E)=66.315 E(BOND)=256.475 E(ANGL)=356.856 | | E(IMPR)=75.657 E(VDW )=23.837 E(CDIH)=40.437 E(NOE )=13.944 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1597.744 E(kin)=799.793 temperature=997.458 | | Etotal =797.950 grad(E)=67.206 E(BOND)=281.596 E(ANGL)=371.634 | | E(IMPR)=64.761 E(VDW )=24.200 E(CDIH)=37.884 E(NOE )=17.875 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1592.660 E(kin)=808.741 temperature=1008.617 | | Etotal =783.919 grad(E)=64.422 E(BOND)=255.560 E(ANGL)=358.012 | | E(IMPR)=80.030 E(VDW )=26.034 E(CDIH)=41.656 E(NOE )=22.626 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1612.607 E(kin)=793.293 temperature=989.351 | | Etotal =819.314 grad(E)=64.129 E(BOND)=260.674 E(ANGL)=374.530 | | E(IMPR)=82.989 E(VDW )=24.549 E(CDIH)=51.018 E(NOE )=25.553 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1630.567 E(kin)=777.469 temperature=969.616 | | Etotal =853.098 grad(E)=66.550 E(BOND)=274.011 E(ANGL)=407.587 | | E(IMPR)=84.397 E(VDW )=21.815 E(CDIH)=46.170 E(NOE )=19.119 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1667.224 E(kin)=807.823 temperature=1007.472 | | Etotal =859.401 grad(E)=67.393 E(BOND)=299.117 E(ANGL)=371.754 | | E(IMPR)=97.874 E(VDW )=19.782 E(CDIH)=50.123 E(NOE )=20.751 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1627.411 E(kin)=786.396 temperature=980.749 | | Etotal =841.016 grad(E)=63.605 E(BOND)=254.375 E(ANGL)=422.175 | | E(IMPR)=75.289 E(VDW )=18.882 E(CDIH)=48.609 E(NOE )=21.686 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1615.516 E(kin)=822.377 temperature=1025.623 | | Etotal =793.140 grad(E)=64.095 E(BOND)=275.571 E(ANGL)=348.808 | | E(IMPR)=78.099 E(VDW )=17.644 E(CDIH)=52.691 E(NOE )=20.326 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1612.635 E(kin)=768.802 temperature=958.808 | | Etotal =843.833 grad(E)=66.610 E(BOND)=295.103 E(ANGL)=370.008 | | E(IMPR)=85.360 E(VDW )=19.012 E(CDIH)=64.595 E(NOE )=9.755 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1612.792 E(kin)=853.906 temperature=1064.944 | | Etotal =758.886 grad(E)=62.677 E(BOND)=266.037 E(ANGL)=345.636 | | E(IMPR)=66.468 E(VDW )=16.717 E(CDIH)=49.682 E(NOE )=14.346 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1588.524 E(kin)=814.627 temperature=1015.958 | | Etotal =773.897 grad(E)=66.766 E(BOND)=260.672 E(ANGL)=370.912 | | E(IMPR)=70.989 E(VDW )=17.082 E(CDIH)=35.869 E(NOE )=18.373 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1592.323 E(kin)=809.919 temperature=1010.087 | | Etotal =782.403 grad(E)=64.521 E(BOND)=234.681 E(ANGL)=390.731 | | E(IMPR)=79.675 E(VDW )=19.398 E(CDIH)=40.495 E(NOE )=17.424 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1620.872 E(kin)=801.075 temperature=999.057 | | Etotal =819.797 grad(E)=67.633 E(BOND)=272.468 E(ANGL)=389.641 | | E(IMPR)=71.455 E(VDW )=21.849 E(CDIH)=43.424 E(NOE )=20.961 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1590.689 E(kin)=809.950 temperature=1010.125 | | Etotal =780.738 grad(E)=65.515 E(BOND)=235.526 E(ANGL)=364.099 | | E(IMPR)=105.372 E(VDW )=21.445 E(CDIH)=37.496 E(NOE )=16.801 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1621.123 E(kin)=816.383 temperature=1018.147 | | Etotal =804.740 grad(E)=66.570 E(BOND)=294.611 E(ANGL)=354.273 | | E(IMPR)=74.671 E(VDW )=20.000 E(CDIH)=32.576 E(NOE )=28.608 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1598.062 E(kin)=813.123 temperature=1014.082 | | Etotal =784.939 grad(E)=64.412 E(BOND)=248.736 E(ANGL)=377.568 | | E(IMPR)=82.775 E(VDW )=19.537 E(CDIH)=30.911 E(NOE )=25.412 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1601.678 E(kin)=812.212 temperature=1012.946 | | Etotal =789.466 grad(E)=65.847 E(BOND)=265.314 E(ANGL)=377.901 | | E(IMPR)=76.326 E(VDW )=19.789 E(CDIH)=38.403 E(NOE )=11.734 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1603.675 E(kin)=794.724 temperature=991.136 | | Etotal =808.951 grad(E)=64.788 E(BOND)=275.964 E(ANGL)=377.343 | | E(IMPR)=81.862 E(VDW )=19.709 E(CDIH)=44.273 E(NOE )=9.799 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1594.549 E(kin)=848.178 temperature=1057.801 | | Etotal =746.371 grad(E)=61.948 E(BOND)=257.135 E(ANGL)=344.910 | | E(IMPR)=59.049 E(VDW )=18.708 E(CDIH)=47.896 E(NOE )=18.674 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1613.942 E(kin)=756.717 temperature=943.736 | | Etotal =857.225 grad(E)=67.706 E(BOND)=273.519 E(ANGL)=407.313 | | E(IMPR)=89.625 E(VDW )=18.214 E(CDIH)=43.803 E(NOE )=24.753 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1636.485 E(kin)=875.453 temperature=1091.816 | | Etotal =761.032 grad(E)=64.448 E(BOND)=242.312 E(ANGL)=364.325 | | E(IMPR)=86.612 E(VDW )=16.593 E(CDIH)=37.270 E(NOE )=13.920 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1620.620 E(kin)=792.466 temperature=988.320 | | Etotal =828.153 grad(E)=68.078 E(BOND)=293.000 E(ANGL)=380.386 | | E(IMPR)=78.513 E(VDW )=16.749 E(CDIH)=40.265 E(NOE )=19.240 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1604.519 E(kin)=797.543 temperature=994.651 | | Etotal =806.976 grad(E)=66.846 E(BOND)=269.179 E(ANGL)=378.837 | | E(IMPR)=84.244 E(VDW )=17.308 E(CDIH)=42.028 E(NOE )=15.380 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1603.189 E(kin)=795.922 temperature=992.630 | | Etotal =807.267 grad(E)=69.105 E(BOND)=301.234 E(ANGL)=356.380 | | E(IMPR)=77.299 E(VDW )=18.801 E(CDIH)=40.763 E(NOE )=12.790 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1625.922 E(kin)=840.297 temperature=1047.972 | | Etotal =785.625 grad(E)=67.239 E(BOND)=285.185 E(ANGL)=340.070 | | E(IMPR)=74.798 E(VDW )=21.014 E(CDIH)=44.782 E(NOE )=19.777 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1600.871 E(kin)=780.427 temperature=973.305 | | Etotal =820.444 grad(E)=67.790 E(BOND)=257.979 E(ANGL)=399.546 | | E(IMPR)=72.873 E(VDW )=20.132 E(CDIH)=51.126 E(NOE )=18.789 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1623.713 E(kin)=805.303 temperature=1004.329 | | Etotal =818.410 grad(E)=66.872 E(BOND)=272.000 E(ANGL)=371.244 | | E(IMPR)=83.015 E(VDW )=20.494 E(CDIH)=54.701 E(NOE )=16.957 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1642.290 E(kin)=786.074 temperature=980.348 | | Etotal =856.216 grad(E)=69.097 E(BOND)=337.600 E(ANGL)=342.507 | | E(IMPR)=77.690 E(VDW )=21.671 E(CDIH)=53.505 E(NOE )=23.243 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1643.749 E(kin)=827.980 temperature=1032.610 | | Etotal =815.770 grad(E)=63.789 E(BOND)=240.267 E(ANGL)=398.081 | | E(IMPR)=78.564 E(VDW )=23.518 E(CDIH)=48.071 E(NOE )=27.269 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1648.308 E(kin)=801.427 temperature=999.495 | | Etotal =846.881 grad(E)=70.675 E(BOND)=301.133 E(ANGL)=376.861 | | E(IMPR)=73.547 E(VDW )=23.092 E(CDIH)=46.460 E(NOE )=25.787 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1630.008 E(kin)=790.054 temperature=985.312 | | Etotal =839.953 grad(E)=69.294 E(BOND)=339.996 E(ANGL)=346.022 | | E(IMPR)=70.405 E(VDW )=20.440 E(CDIH)=44.442 E(NOE )=18.648 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1626.143 E(kin)=790.886 temperature=986.349 | | Etotal =835.257 grad(E)=69.314 E(BOND)=314.467 E(ANGL)=366.320 | | E(IMPR)=65.799 E(VDW )=19.096 E(CDIH)=47.919 E(NOE )=21.657 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1612.935 E(kin)=808.150 temperature=1007.880 | | Etotal =804.785 grad(E)=65.585 E(BOND)=264.393 E(ANGL)=391.874 | | E(IMPR)=50.724 E(VDW )=20.559 E(CDIH)=54.538 E(NOE )=22.697 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1595.440 E(kin)=811.937 temperature=1012.603 | | Etotal =783.503 grad(E)=66.616 E(BOND)=253.539 E(ANGL)=372.544 | | E(IMPR)=73.988 E(VDW )=20.221 E(CDIH)=45.643 E(NOE )=17.568 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1624.486 E(kin)=790.268 temperature=985.579 | | Etotal =834.218 grad(E)=66.866 E(BOND)=257.983 E(ANGL)=412.751 | | E(IMPR)=64.806 E(VDW )=19.779 E(CDIH)=48.397 E(NOE )=30.502 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1636.477 E(kin)=829.036 temperature=1033.928 | | Etotal =807.441 grad(E)=66.013 E(BOND)=268.104 E(ANGL)=363.215 | | E(IMPR)=75.878 E(VDW )=18.624 E(CDIH)=56.746 E(NOE )=24.873 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1646.989 E(kin)=774.758 temperature=966.235 | | Etotal =872.232 grad(E)=71.037 E(BOND)=296.922 E(ANGL)=388.428 | | E(IMPR)=87.178 E(VDW )=18.860 E(CDIH)=62.500 E(NOE )=18.343 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1642.164 E(kin)=827.883 temperature=1032.490 | | Etotal =814.282 grad(E)=66.770 E(BOND)=275.525 E(ANGL)=367.663 | | E(IMPR)=70.256 E(VDW )=21.149 E(CDIH)=55.333 E(NOE )=24.355 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1650.759 E(kin)=815.547 temperature=1017.105 | | Etotal =835.213 grad(E)=69.020 E(BOND)=285.040 E(ANGL)=385.943 | | E(IMPR)=64.621 E(VDW )=22.914 E(CDIH)=47.576 E(NOE )=29.119 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1621.492 E(kin)=805.316 temperature=1004.345 | | Etotal =816.176 grad(E)=68.020 E(BOND)=279.933 E(ANGL)=385.144 | | E(IMPR)=66.556 E(VDW )=23.857 E(CDIH)=44.085 E(NOE )=16.601 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1650.770 E(kin)=779.325 temperature=971.931 | | Etotal =871.445 grad(E)=71.566 E(BOND)=301.497 E(ANGL)=396.766 | | E(IMPR)=73.780 E(VDW )=22.679 E(CDIH)=51.726 E(NOE )=24.997 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1646.891 E(kin)=802.327 temperature=1000.618 | | Etotal =844.563 grad(E)=68.308 E(BOND)=293.038 E(ANGL)=401.146 | | E(IMPR)=62.429 E(VDW )=21.671 E(CDIH)=45.495 E(NOE )=20.786 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1644.274 E(kin)=799.019 temperature=996.493 | | Etotal =845.255 grad(E)=70.593 E(BOND)=282.616 E(ANGL)=398.292 | | E(IMPR)=85.739 E(VDW )=21.947 E(CDIH)=44.531 E(NOE )=12.130 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1628.926 E(kin)=809.448 temperature=1009.499 | | Etotal =819.478 grad(E)=66.345 E(BOND)=267.871 E(ANGL)=393.815 | | E(IMPR)=67.449 E(VDW )=22.246 E(CDIH)=43.731 E(NOE )=24.366 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1647.204 E(kin)=769.150 temperature=959.241 | | Etotal =878.054 grad(E)=72.091 E(BOND)=296.127 E(ANGL)=402.845 | | E(IMPR)=84.659 E(VDW )=22.196 E(CDIH)=45.645 E(NOE )=26.583 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1660.497 E(kin)=793.108 temperature=989.120 | | Etotal =867.389 grad(E)=69.305 E(BOND)=320.556 E(ANGL)=396.484 | | E(IMPR)=46.398 E(VDW )=23.617 E(CDIH)=53.055 E(NOE )=27.280 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1646.444 E(kin)=805.099 temperature=1004.076 | | Etotal =841.345 grad(E)=69.979 E(BOND)=300.963 E(ANGL)=386.151 | | E(IMPR)=64.012 E(VDW )=24.268 E(CDIH)=47.399 E(NOE )=18.552 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1650.823 E(kin)=842.542 temperature=1050.771 | | Etotal =808.282 grad(E)=68.553 E(BOND)=264.297 E(ANGL)=374.366 | | E(IMPR)=86.724 E(VDW )=24.167 E(CDIH)=42.533 E(NOE )=16.195 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1656.765 E(kin)=824.506 temperature=1028.278 | | Etotal =832.259 grad(E)=67.404 E(BOND)=280.847 E(ANGL)=395.157 | | E(IMPR)=69.880 E(VDW )=24.590 E(CDIH)=41.406 E(NOE )=20.379 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1643.197 E(kin)=788.149 temperature=982.935 | | Etotal =855.048 grad(E)=70.994 E(BOND)=308.040 E(ANGL)=378.431 | | E(IMPR)=81.458 E(VDW )=24.963 E(CDIH)=38.601 E(NOE )=23.556 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1636.151 E(kin)=847.174 temperature=1056.548 | | Etotal =788.977 grad(E)=66.020 E(BOND)=285.945 E(ANGL)=353.974 | | E(IMPR)=76.403 E(VDW )=23.508 E(CDIH)=31.020 E(NOE )=18.127 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1633.224 E(kin)=757.854 temperature=945.154 | | Etotal =875.369 grad(E)=73.214 E(BOND)=326.483 E(ANGL)=417.734 | | E(IMPR)=60.834 E(VDW )=22.948 E(CDIH)=30.530 E(NOE )=16.840 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1644.680 E(kin)=832.460 temperature=1038.199 | | Etotal =812.219 grad(E)=66.340 E(BOND)=276.429 E(ANGL)=379.713 | | E(IMPR)=85.682 E(VDW )=21.310 E(CDIH)=30.921 E(NOE )=18.164 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1606.474 E(kin)=775.200 temperature=966.786 | | Etotal =831.274 grad(E)=69.761 E(BOND)=304.549 E(ANGL)=372.403 | | E(IMPR)=77.814 E(VDW )=21.581 E(CDIH)=33.875 E(NOE )=21.052 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1643.533 E(kin)=794.674 temperature=991.073 | | Etotal =848.859 grad(E)=71.407 E(BOND)=313.644 E(ANGL)=386.789 | | E(IMPR)=75.093 E(VDW )=20.575 E(CDIH)=38.292 E(NOE )=14.465 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1637.440 E(kin)=794.931 temperature=991.394 | | Etotal =842.509 grad(E)=70.832 E(BOND)=305.641 E(ANGL)=383.913 | | E(IMPR)=76.916 E(VDW )=21.886 E(CDIH)=37.211 E(NOE )=16.942 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1615.165 E(kin)=792.257 temperature=988.060 | | Etotal =822.908 grad(E)=70.799 E(BOND)=303.823 E(ANGL)=357.241 | | E(IMPR)=80.133 E(VDW )=24.990 E(CDIH)=34.853 E(NOE )=21.868 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1649.925 E(kin)=777.918 temperature=970.177 | | Etotal =872.007 grad(E)=72.831 E(BOND)=326.798 E(ANGL)=360.133 | | E(IMPR)=84.651 E(VDW )=26.390 E(CDIH)=33.036 E(NOE )=40.999 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2781.816 E(kin)=828.135 temperature=1032.805 | | Etotal =1953.680 grad(E)=143.727 E(BOND)=288.291 E(ANGL)=952.239 | | E(IMPR)=618.573 E(VDW )=27.119 E(CDIH)=34.860 E(NOE )=32.598 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1834.853 E(kin)=816.736 temperature=1018.588 | | Etotal =1018.116 grad(E)=104.843 E(BOND)=295.325 E(ANGL)=422.442 | | E(IMPR)=200.935 E(VDW )=24.887 E(CDIH)=48.058 E(NOE )=26.469 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1765.838 E(kin)=731.735 temperature=912.579 | | Etotal =1034.103 grad(E)=103.867 E(BOND)=339.913 E(ANGL)=456.497 | | E(IMPR)=158.945 E(VDW )=24.859 E(CDIH)=32.201 E(NOE )=21.688 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1739.452 E(kin)=766.724 temperature=956.215 | | Etotal =972.728 grad(E)=106.763 E(BOND)=312.741 E(ANGL)=437.741 | | E(IMPR)=152.221 E(VDW )=27.358 E(CDIH)=32.344 E(NOE )=10.323 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1745.863 E(kin)=794.558 temperature=990.929 | | Etotal =951.305 grad(E)=102.305 E(BOND)=295.794 E(ANGL)=410.056 | | E(IMPR)=156.856 E(VDW )=27.588 E(CDIH)=34.581 E(NOE )=26.431 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1750.326 E(kin)=789.984 temperature=985.225 | | Etotal =960.342 grad(E)=99.360 E(BOND)=350.846 E(ANGL)=393.996 | | E(IMPR)=129.528 E(VDW )=28.658 E(CDIH)=41.052 E(NOE )=16.262 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1743.582 E(kin)=826.349 temperature=1030.577 | | Etotal =917.233 grad(E)=99.202 E(BOND)=312.919 E(ANGL)=406.930 | | E(IMPR)=114.070 E(VDW )=27.225 E(CDIH)=33.830 E(NOE )=22.259 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1713.573 E(kin)=761.835 temperature=950.119 | | Etotal =951.738 grad(E)=100.609 E(BOND)=297.741 E(ANGL)=427.766 | | E(IMPR)=151.860 E(VDW )=28.168 E(CDIH)=31.340 E(NOE )=14.862 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1735.865 E(kin)=785.463 temperature=979.586 | | Etotal =950.402 grad(E)=104.839 E(BOND)=303.319 E(ANGL)=417.461 | | E(IMPR)=142.321 E(VDW )=28.141 E(CDIH)=34.994 E(NOE )=24.165 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1752.792 E(kin)=817.780 temperature=1019.890 | | Etotal =935.011 grad(E)=101.169 E(BOND)=274.871 E(ANGL)=449.336 | | E(IMPR)=121.680 E(VDW )=27.433 E(CDIH)=40.804 E(NOE )=20.887 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1720.715 E(kin)=771.727 temperature=962.455 | | Etotal =948.988 grad(E)=102.507 E(BOND)=315.895 E(ANGL)=421.480 | | E(IMPR)=138.395 E(VDW )=29.031 E(CDIH)=30.538 E(NOE )=13.649 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1738.731 E(kin)=779.965 temperature=972.729 | | Etotal =958.766 grad(E)=103.593 E(BOND)=294.185 E(ANGL)=436.636 | | E(IMPR)=148.337 E(VDW )=29.683 E(CDIH)=35.695 E(NOE )=14.230 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1740.173 E(kin)=830.028 temperature=1035.164 | | Etotal =910.146 grad(E)=95.505 E(BOND)=253.549 E(ANGL)=435.151 | | E(IMPR)=139.443 E(VDW )=28.610 E(CDIH)=31.772 E(NOE )=21.621 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1725.379 E(kin)=832.786 temperature=1038.605 | | Etotal =892.593 grad(E)=95.218 E(BOND)=306.861 E(ANGL)=402.410 | | E(IMPR)=104.660 E(VDW )=28.857 E(CDIH)=33.809 E(NOE )=15.995 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1726.477 E(kin)=804.818 temperature=1003.724 | | Etotal =921.659 grad(E)=92.913 E(BOND)=307.390 E(ANGL)=416.142 | | E(IMPR)=117.442 E(VDW )=28.151 E(CDIH)=36.856 E(NOE )=15.678 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1721.382 E(kin)=855.289 temperature=1066.669 | | Etotal =866.093 grad(E)=94.299 E(BOND)=261.085 E(ANGL)=409.289 | | E(IMPR)=106.868 E(VDW )=28.755 E(CDIH)=40.694 E(NOE )=19.403 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1730.516 E(kin)=799.634 temperature=997.259 | | Etotal =930.882 grad(E)=97.282 E(BOND)=289.940 E(ANGL)=453.950 | | E(IMPR)=112.709 E(VDW )=29.270 E(CDIH)=33.200 E(NOE )=11.814 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1717.972 E(kin)=746.208 temperature=930.629 | | Etotal =971.764 grad(E)=101.803 E(BOND)=328.505 E(ANGL)=430.084 | | E(IMPR)=133.092 E(VDW )=29.024 E(CDIH)=35.087 E(NOE )=15.974 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1739.987 E(kin)=777.128 temperature=969.191 | | Etotal =962.859 grad(E)=101.837 E(BOND)=285.578 E(ANGL)=462.177 | | E(IMPR)=129.749 E(VDW )=26.485 E(CDIH)=37.591 E(NOE )=21.279 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1734.782 E(kin)=806.417 temperature=1005.719 | | Etotal =928.365 grad(E)=96.195 E(BOND)=289.510 E(ANGL)=414.106 | | E(IMPR)=136.387 E(VDW )=25.272 E(CDIH)=42.384 E(NOE )=20.706 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1729.308 E(kin)=842.307 temperature=1050.479 | | Etotal =887.001 grad(E)=93.034 E(BOND)=294.967 E(ANGL)=380.559 | | E(IMPR)=115.317 E(VDW )=24.454 E(CDIH)=46.922 E(NOE )=24.782 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1732.416 E(kin)=774.293 temperature=965.656 | | Etotal =958.123 grad(E)=99.156 E(BOND)=308.183 E(ANGL)=454.058 | | E(IMPR)=105.694 E(VDW )=22.768 E(CDIH)=36.455 E(NOE )=30.965 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1752.946 E(kin)=774.088 temperature=965.399 | | Etotal =978.858 grad(E)=98.775 E(BOND)=300.207 E(ANGL)=472.869 | | E(IMPR)=135.054 E(VDW )=21.069 E(CDIH)=32.802 E(NOE )=16.857 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1687.070 E(kin)=793.618 temperature=989.756 | | Etotal =893.452 grad(E)=100.287 E(BOND)=287.993 E(ANGL)=420.540 | | E(IMPR)=118.936 E(VDW )=19.705 E(CDIH)=27.868 E(NOE )=18.409 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1686.907 E(kin)=824.293 temperature=1028.013 | | Etotal =862.614 grad(E)=96.517 E(BOND)=290.259 E(ANGL)=400.640 | | E(IMPR)=112.912 E(VDW )=20.241 E(CDIH)=24.226 E(NOE )=14.335 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1703.737 E(kin)=757.904 temperature=945.216 | | Etotal =945.832 grad(E)=98.787 E(BOND)=308.016 E(ANGL)=440.371 | | E(IMPR)=124.687 E(VDW )=22.169 E(CDIH)=27.121 E(NOE )=23.469 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1729.487 E(kin)=798.210 temperature=995.484 | | Etotal =931.276 grad(E)=100.985 E(BOND)=302.918 E(ANGL)=430.187 | | E(IMPR)=132.422 E(VDW )=24.760 E(CDIH)=25.591 E(NOE )=15.398 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1675.950 E(kin)=843.157 temperature=1051.539 | | Etotal =832.793 grad(E)=89.596 E(BOND)=277.180 E(ANGL)=379.745 | | E(IMPR)=108.785 E(VDW )=24.898 E(CDIH)=21.861 E(NOE )=20.324 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1705.486 E(kin)=810.027 temperature=1010.221 | | Etotal =895.459 grad(E)=98.348 E(BOND)=279.475 E(ANGL)=439.792 | | E(IMPR)=113.862 E(VDW )=23.408 E(CDIH)=23.737 E(NOE )=15.185 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1699.098 E(kin)=831.621 temperature=1037.152 | | Etotal =867.477 grad(E)=95.126 E(BOND)=257.373 E(ANGL)=429.097 | | E(IMPR)=104.301 E(VDW )=25.139 E(CDIH)=29.438 E(NOE )=22.129 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1715.078 E(kin)=820.721 temperature=1023.558 | | Etotal =894.357 grad(E)=97.832 E(BOND)=306.765 E(ANGL)=409.147 | | E(IMPR)=108.713 E(VDW )=27.055 E(CDIH)=23.844 E(NOE )=18.834 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1702.464 E(kin)=783.795 temperature=977.506 | | Etotal =918.669 grad(E)=98.840 E(BOND)=285.157 E(ANGL)=456.256 | | E(IMPR)=112.639 E(VDW )=27.976 E(CDIH)=24.926 E(NOE )=11.715 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1732.368 E(kin)=752.394 temperature=938.345 | | Etotal =979.973 grad(E)=100.037 E(BOND)=331.739 E(ANGL)=448.309 | | E(IMPR)=115.993 E(VDW )=29.753 E(CDIH)=32.663 E(NOE )=21.516 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1745.037 E(kin)=789.659 temperature=984.819 | | Etotal =955.378 grad(E)=99.208 E(BOND)=300.839 E(ANGL)=466.722 | | E(IMPR)=106.422 E(VDW )=31.253 E(CDIH)=35.128 E(NOE )=15.013 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1710.409 E(kin)=780.544 temperature=973.452 | | Etotal =929.865 grad(E)=94.997 E(BOND)=288.490 E(ANGL)=417.983 | | E(IMPR)=134.761 E(VDW )=32.569 E(CDIH)=39.150 E(NOE )=16.911 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1724.717 E(kin)=843.351 temperature=1051.781 | | Etotal =881.366 grad(E)=96.131 E(BOND)=301.956 E(ANGL)=411.101 | | E(IMPR)=86.012 E(VDW )=33.056 E(CDIH)=32.427 E(NOE )=16.814 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1699.317 E(kin)=837.679 temperature=1044.707 | | Etotal =861.638 grad(E)=93.007 E(BOND)=286.162 E(ANGL)=412.173 | | E(IMPR)=84.026 E(VDW )=33.853 E(CDIH)=32.090 E(NOE )=13.333 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1712.743 E(kin)=823.175 temperature=1026.618 | | Etotal =889.569 grad(E)=98.135 E(BOND)=266.295 E(ANGL)=432.659 | | E(IMPR)=106.886 E(VDW )=33.526 E(CDIH)=32.209 E(NOE )=17.995 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1722.732 E(kin)=830.270 temperature=1035.467 | | Etotal =892.462 grad(E)=95.314 E(BOND)=294.247 E(ANGL)=390.849 | | E(IMPR)=128.796 E(VDW )=31.679 E(CDIH)=35.889 E(NOE )=11.001 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1719.823 E(kin)=847.179 temperature=1056.555 | | Etotal =872.643 grad(E)=92.972 E(BOND)=291.829 E(ANGL)=415.289 | | E(IMPR)=88.468 E(VDW )=29.767 E(CDIH)=29.523 E(NOE )=17.767 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1707.477 E(kin)=828.439 temperature=1033.183 | | Etotal =879.039 grad(E)=95.066 E(BOND)=309.507 E(ANGL)=374.207 | | E(IMPR)=117.235 E(VDW )=27.924 E(CDIH)=22.207 E(NOE )=27.959 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1719.392 E(kin)=785.879 temperature=980.105 | | Etotal =933.513 grad(E)=103.073 E(BOND)=303.054 E(ANGL)=454.939 | | E(IMPR)=106.664 E(VDW )=24.699 E(CDIH)=22.151 E(NOE )=22.005 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1711.641 E(kin)=745.204 temperature=929.377 | | Etotal =966.437 grad(E)=100.831 E(BOND)=336.907 E(ANGL)=423.935 | | E(IMPR)=131.615 E(VDW )=24.871 E(CDIH)=26.273 E(NOE )=22.836 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1733.186 E(kin)=826.360 temperature=1030.590 | | Etotal =906.827 grad(E)=104.289 E(BOND)=296.390 E(ANGL)=421.501 | | E(IMPR)=132.509 E(VDW )=24.966 E(CDIH)=20.411 E(NOE )=11.049 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1723.633 E(kin)=797.658 temperature=994.795 | | Etotal =925.975 grad(E)=102.762 E(BOND)=308.513 E(ANGL)=417.203 | | E(IMPR)=118.697 E(VDW )=24.246 E(CDIH)=29.381 E(NOE )=27.935 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1715.852 E(kin)=823.119 temperature=1026.549 | | Etotal =892.732 grad(E)=99.827 E(BOND)=291.479 E(ANGL)=410.439 | | E(IMPR)=118.269 E(VDW )=24.001 E(CDIH)=24.897 E(NOE )=23.647 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1718.671 E(kin)=800.474 temperature=998.306 | | Etotal =918.198 grad(E)=102.029 E(BOND)=291.880 E(ANGL)=420.834 | | E(IMPR)=125.353 E(VDW )=23.880 E(CDIH)=31.277 E(NOE )=24.974 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1722.604 E(kin)=726.868 temperature=906.510 | | Etotal =995.736 grad(E)=102.315 E(BOND)=351.024 E(ANGL)=449.752 | | E(IMPR)=124.184 E(VDW )=23.292 E(CDIH)=30.623 E(NOE )=16.860 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1699.112 E(kin)=820.451 temperature=1023.221 | | Etotal =878.660 grad(E)=100.012 E(BOND)=298.065 E(ANGL)=384.783 | | E(IMPR)=126.512 E(VDW )=23.975 E(CDIH)=23.157 E(NOE )=22.168 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1689.436 E(kin)=822.405 temperature=1025.658 | | Etotal =867.031 grad(E)=99.459 E(BOND)=284.146 E(ANGL)=390.800 | | E(IMPR)=124.044 E(VDW )=25.679 E(CDIH)=25.898 E(NOE )=16.463 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1723.664 E(kin)=809.088 temperature=1009.050 | | Etotal =914.576 grad(E)=101.560 E(BOND)=270.527 E(ANGL)=465.742 | | E(IMPR)=110.547 E(VDW )=26.416 E(CDIH)=25.460 E(NOE )=15.884 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1696.728 E(kin)=815.359 temperature=1016.870 | | Etotal =881.369 grad(E)=93.249 E(BOND)=294.097 E(ANGL)=419.504 | | E(IMPR)=103.744 E(VDW )=26.487 E(CDIH)=20.510 E(NOE )=17.027 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1697.870 E(kin)=840.382 temperature=1048.078 | | Etotal =857.489 grad(E)=98.379 E(BOND)=276.792 E(ANGL)=409.328 | | E(IMPR)=103.026 E(VDW )=24.112 E(CDIH)=30.626 E(NOE )=13.605 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1727.349 E(kin)=821.014 temperature=1023.924 | | Etotal =906.335 grad(E)=103.359 E(BOND)=275.524 E(ANGL)=446.024 | | E(IMPR)=105.472 E(VDW )=22.634 E(CDIH)=24.448 E(NOE )=32.234 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1723.497 E(kin)=801.897 temperature=1000.082 | | Etotal =921.600 grad(E)=101.413 E(BOND)=303.257 E(ANGL)=420.996 | | E(IMPR)=125.543 E(VDW )=25.379 E(CDIH)=25.167 E(NOE )=21.258 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1744.733 E(kin)=818.916 temperature=1021.307 | | Etotal =925.817 grad(E)=102.309 E(BOND)=289.439 E(ANGL)=440.843 | | E(IMPR)=122.511 E(VDW )=24.626 E(CDIH)=28.774 E(NOE )=19.624 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1719.692 E(kin)=800.960 temperature=998.914 | | Etotal =918.732 grad(E)=101.111 E(BOND)=305.241 E(ANGL)=432.589 | | E(IMPR)=103.791 E(VDW )=25.462 E(CDIH)=27.260 E(NOE )=24.388 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1708.965 E(kin)=821.294 temperature=1024.273 | | Etotal =887.671 grad(E)=97.153 E(BOND)=281.258 E(ANGL)=433.507 | | E(IMPR)=102.189 E(VDW )=24.716 E(CDIH)=21.172 E(NOE )=24.829 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1712.332 E(kin)=810.709 temperature=1011.071 | | Etotal =901.624 grad(E)=102.477 E(BOND)=264.315 E(ANGL)=433.645 | | E(IMPR)=134.332 E(VDW )=23.025 E(CDIH)=30.475 E(NOE )=15.832 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1712.299 E(kin)=776.673 temperature=968.624 | | Etotal =935.626 grad(E)=104.106 E(BOND)=285.383 E(ANGL)=452.645 | | E(IMPR)=122.860 E(VDW )=21.194 E(CDIH)=30.596 E(NOE )=22.949 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1711.209 E(kin)=747.311 temperature=932.004 | | Etotal =963.899 grad(E)=107.398 E(BOND)=310.507 E(ANGL)=451.193 | | E(IMPR)=126.895 E(VDW )=20.550 E(CDIH)=29.778 E(NOE )=24.975 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1731.838 E(kin)=837.558 temperature=1044.556 | | Etotal =894.280 grad(E)=108.518 E(BOND)=293.393 E(ANGL)=415.049 | | E(IMPR)=119.497 E(VDW )=20.667 E(CDIH)=23.341 E(NOE )=22.333 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1706.340 E(kin)=768.082 temperature=957.909 | | Etotal =938.258 grad(E)=104.052 E(BOND)=271.303 E(ANGL)=467.890 | | E(IMPR)=128.663 E(VDW )=21.366 E(CDIH)=27.073 E(NOE )=21.962 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1728.949 E(kin)=807.485 temperature=1007.051 | | Etotal =921.464 grad(E)=104.478 E(BOND)=308.310 E(ANGL)=413.216 | | E(IMPR)=131.098 E(VDW )=21.655 E(CDIH)=25.038 E(NOE )=22.146 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1716.831 E(kin)=845.384 temperature=1054.317 | | Etotal =871.447 grad(E)=102.394 E(BOND)=271.846 E(ANGL)=428.047 | | E(IMPR)=100.546 E(VDW )=20.290 E(CDIH)=25.956 E(NOE )=24.763 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1706.374 E(kin)=820.399 temperature=1023.156 | | Etotal =885.975 grad(E)=100.917 E(BOND)=257.356 E(ANGL)=413.132 | | E(IMPR)=161.611 E(VDW )=19.221 E(CDIH)=19.900 E(NOE )=14.755 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1702.242 E(kin)=820.067 temperature=1022.742 | | Etotal =882.174 grad(E)=100.941 E(BOND)=260.689 E(ANGL)=423.256 | | E(IMPR)=128.029 E(VDW )=18.846 E(CDIH)=30.274 E(NOE )=21.080 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1704.299 E(kin)=808.311 temperature=1008.081 | | Etotal =895.988 grad(E)=98.328 E(BOND)=317.427 E(ANGL)=386.970 | | E(IMPR)=118.147 E(VDW )=19.375 E(CDIH)=32.850 E(NOE )=21.220 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1698.390 E(kin)=806.490 temperature=1005.810 | | Etotal =891.900 grad(E)=103.268 E(BOND)=305.947 E(ANGL)=388.963 | | E(IMPR)=129.989 E(VDW )=19.821 E(CDIH)=20.869 E(NOE )=26.311 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1710.896 E(kin)=794.718 temperature=991.128 | | Etotal =916.178 grad(E)=104.585 E(BOND)=321.553 E(ANGL)=402.170 | | E(IMPR)=129.718 E(VDW )=20.441 E(CDIH)=21.670 E(NOE )=20.627 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1709.105 E(kin)=792.811 temperature=988.750 | | Etotal =916.294 grad(E)=100.691 E(BOND)=303.130 E(ANGL)=421.177 | | E(IMPR)=130.155 E(VDW )=20.401 E(CDIH)=23.290 E(NOE )=18.141 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1699.199 E(kin)=852.871 temperature=1063.654 | | Etotal =846.328 grad(E)=105.841 E(BOND)=279.200 E(ANGL)=350.803 | | E(IMPR)=153.103 E(VDW )=19.348 E(CDIH)=16.799 E(NOE )=27.074 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1725.878 E(kin)=818.113 temperature=1020.305 | | Etotal =907.765 grad(E)=112.012 E(BOND)=275.455 E(ANGL)=401.861 | | E(IMPR)=155.075 E(VDW )=19.592 E(CDIH)=18.342 E(NOE )=37.440 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1738.251 E(kin)=794.186 temperature=990.465 | | Etotal =944.065 grad(E)=113.021 E(BOND)=281.028 E(ANGL)=434.094 | | E(IMPR)=155.547 E(VDW )=20.514 E(CDIH)=18.551 E(NOE )=34.332 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1719.287 E(kin)=801.125 temperature=999.119 | | Etotal =918.162 grad(E)=106.504 E(BOND)=276.402 E(ANGL)=391.648 | | E(IMPR)=172.083 E(VDW )=20.778 E(CDIH)=16.308 E(NOE )=40.944 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1736.968 E(kin)=763.176 temperature=951.791 | | Etotal =973.793 grad(E)=107.813 E(BOND)=307.957 E(ANGL)=470.845 | | E(IMPR)=134.845 E(VDW )=22.090 E(CDIH)=14.995 E(NOE )=23.060 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1701.102 E(kin)=816.277 temperature=1018.016 | | Etotal =884.825 grad(E)=102.721 E(BOND)=301.574 E(ANGL)=401.887 | | E(IMPR)=114.421 E(VDW )=22.972 E(CDIH)=12.361 E(NOE )=31.609 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1693.882 E(kin)=894.952 temperature=1116.135 | | Etotal =798.930 grad(E)=95.453 E(BOND)=259.609 E(ANGL)=379.550 | | E(IMPR)=94.867 E(VDW )=21.797 E(CDIH)=14.102 E(NOE )=29.004 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1687.524 E(kin)=794.050 temperature=990.295 | | Etotal =893.475 grad(E)=100.424 E(BOND)=301.871 E(ANGL)=414.756 | | E(IMPR)=124.531 E(VDW )=20.790 E(CDIH)=15.941 E(NOE )=15.587 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1690.181 E(kin)=835.253 temperature=1041.682 | | Etotal =854.928 grad(E)=98.405 E(BOND)=279.788 E(ANGL)=416.940 | | E(IMPR)=102.128 E(VDW )=19.729 E(CDIH)=16.371 E(NOE )=19.971 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1681.021 E(kin)=773.705 temperature=964.922 | | Etotal =907.316 grad(E)=100.417 E(BOND)=280.030 E(ANGL)=455.800 | | E(IMPR)=114.602 E(VDW )=17.461 E(CDIH)=10.399 E(NOE )=29.024 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1688.083 E(kin)=827.238 temperature=1031.686 | | Etotal =860.845 grad(E)=99.942 E(BOND)=296.362 E(ANGL)=374.524 | | E(IMPR)=126.032 E(VDW )=16.473 E(CDIH)=16.099 E(NOE )=31.355 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1665.550 E(kin)=768.211 temperature=958.070 | | Etotal =897.339 grad(E)=101.110 E(BOND)=281.198 E(ANGL)=443.614 | | E(IMPR)=115.318 E(VDW )=18.325 E(CDIH)=13.966 E(NOE )=24.917 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1692.706 E(kin)=777.336 temperature=969.451 | | Etotal =915.369 grad(E)=100.970 E(BOND)=318.566 E(ANGL)=443.861 | | E(IMPR)=97.519 E(VDW )=22.342 E(CDIH)=10.345 E(NOE )=22.737 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1702.116 E(kin)=832.476 temperature=1038.218 | | Etotal =869.640 grad(E)=105.476 E(BOND)=270.491 E(ANGL)=426.721 | | E(IMPR)=111.767 E(VDW )=22.816 E(CDIH)=12.498 E(NOE )=25.348 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1694.851 E(kin)=810.975 temperature=1011.404 | | Etotal =883.876 grad(E)=105.720 E(BOND)=274.441 E(ANGL)=423.812 | | E(IMPR)=111.479 E(VDW )=21.126 E(CDIH)=16.725 E(NOE )=36.292 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1688.146 E(kin)=792.541 temperature=988.414 | | Etotal =895.605 grad(E)=103.753 E(BOND)=277.255 E(ANGL)=442.524 | | E(IMPR)=120.895 E(VDW )=22.002 E(CDIH)=16.454 E(NOE )=16.474 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1713.945 E(kin)=774.526 temperature=965.947 | | Etotal =939.419 grad(E)=106.748 E(BOND)=305.572 E(ANGL)=421.080 | | E(IMPR)=142.263 E(VDW )=24.097 E(CDIH)=16.406 E(NOE )=30.001 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1676.657 E(kin)=811.864 temperature=1012.512 | | Etotal =864.792 grad(E)=98.451 E(BOND)=295.084 E(ANGL)=405.849 | | E(IMPR)=102.481 E(VDW )=24.523 E(CDIH)=18.197 E(NOE )=18.657 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1717.124 E(kin)=812.847 temperature=1013.738 | | Etotal =904.276 grad(E)=100.901 E(BOND)=266.587 E(ANGL)=453.975 | | E(IMPR)=116.808 E(VDW )=24.922 E(CDIH)=18.046 E(NOE )=23.938 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1695.349 E(kin)=821.204 temperature=1024.160 | | Etotal =874.145 grad(E)=101.344 E(BOND)=281.129 E(ANGL)=404.349 | | E(IMPR)=114.072 E(VDW )=23.871 E(CDIH)=15.942 E(NOE )=34.781 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1691.627 E(kin)=810.985 temperature=1011.415 | | Etotal =880.642 grad(E)=94.291 E(BOND)=273.920 E(ANGL)=433.351 | | E(IMPR)=106.733 E(VDW )=22.202 E(CDIH)=23.292 E(NOE )=21.144 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1713.400 E(kin)=827.750 temperature=1032.324 | | Etotal =885.650 grad(E)=98.669 E(BOND)=284.145 E(ANGL)=408.765 | | E(IMPR)=110.374 E(VDW )=22.154 E(CDIH)=32.578 E(NOE )=27.634 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1708.953 E(kin)=794.199 temperature=990.481 | | Etotal =914.754 grad(E)=105.971 E(BOND)=302.441 E(ANGL)=412.827 | | E(IMPR)=125.199 E(VDW )=21.659 E(CDIH)=19.052 E(NOE )=33.577 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1681.357 E(kin)=778.817 temperature=971.298 | | Etotal =902.540 grad(E)=103.265 E(BOND)=330.474 E(ANGL)=421.377 | | E(IMPR)=95.825 E(VDW )=20.179 E(CDIH)=14.150 E(NOE )=20.534 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1674.576 E(kin)=812.094 temperature=1012.799 | | Etotal =862.482 grad(E)=102.910 E(BOND)=329.904 E(ANGL)=370.533 | | E(IMPR)=117.297 E(VDW )=18.820 E(CDIH)=13.567 E(NOE )=12.361 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1674.894 E(kin)=785.139 temperature=979.181 | | Etotal =889.756 grad(E)=101.062 E(BOND)=318.121 E(ANGL)=381.392 | | E(IMPR)=130.785 E(VDW )=20.203 E(CDIH)=20.790 E(NOE )=18.465 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1686.303 E(kin)=825.713 temperature=1029.784 | | Etotal =860.589 grad(E)=97.019 E(BOND)=280.869 E(ANGL)=427.530 | | E(IMPR)=96.227 E(VDW )=18.644 E(CDIH)=21.577 E(NOE )=15.743 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1705.674 E(kin)=830.380 temperature=1035.604 | | Etotal =875.294 grad(E)=104.622 E(BOND)=290.612 E(ANGL)=390.245 | | E(IMPR)=132.286 E(VDW )=17.880 E(CDIH)=23.397 E(NOE )=20.873 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1660.719 E(kin)=858.894 temperature=1071.165 | | Etotal =801.825 grad(E)=96.678 E(BOND)=263.912 E(ANGL)=371.949 | | E(IMPR)=108.401 E(VDW )=17.655 E(CDIH)=14.136 E(NOE )=25.771 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1669.036 E(kin)=797.469 temperature=994.559 | | Etotal =871.568 grad(E)=102.727 E(BOND)=274.362 E(ANGL)=421.929 | | E(IMPR)=109.945 E(VDW )=19.663 E(CDIH)=16.220 E(NOE )=29.448 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1666.666 E(kin)=803.420 temperature=1001.981 | | Etotal =863.246 grad(E)=102.387 E(BOND)=284.236 E(ANGL)=414.719 | | E(IMPR)=103.982 E(VDW )=20.021 E(CDIH)=18.218 E(NOE )=22.069 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1695.895 E(kin)=811.263 temperature=1011.763 | | Etotal =884.632 grad(E)=102.693 E(BOND)=277.173 E(ANGL)=424.332 | | E(IMPR)=115.564 E(VDW )=22.166 E(CDIH)=26.700 E(NOE )=18.696 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1714.270 E(kin)=801.409 temperature=999.473 | | Etotal =912.861 grad(E)=104.223 E(BOND)=300.306 E(ANGL)=431.269 | | E(IMPR)=119.075 E(VDW )=23.024 E(CDIH)=24.848 E(NOE )=14.340 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1677.186 E(kin)=815.514 temperature=1017.064 | | Etotal =861.672 grad(E)=99.589 E(BOND)=289.138 E(ANGL)=415.319 | | E(IMPR)=99.760 E(VDW )=21.463 E(CDIH)=16.419 E(NOE )=19.573 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1665.377 E(kin)=822.988 temperature=1026.385 | | Etotal =842.389 grad(E)=96.275 E(BOND)=274.475 E(ANGL)=392.816 | | E(IMPR)=108.771 E(VDW )=19.688 E(CDIH)=12.833 E(NOE )=33.805 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1669.234 E(kin)=768.542 temperature=958.483 | | Etotal =900.691 grad(E)=102.632 E(BOND)=277.994 E(ANGL)=440.218 | | E(IMPR)=120.485 E(VDW )=17.125 E(CDIH)=22.313 E(NOE )=22.557 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1693.220 E(kin)=778.590 temperature=971.014 | | Etotal =914.630 grad(E)=105.862 E(BOND)=307.903 E(ANGL)=398.112 | | E(IMPR)=140.684 E(VDW )=18.565 E(CDIH)=25.017 E(NOE )=24.350 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1719.640 E(kin)=789.372 temperature=984.461 | | Etotal =930.268 grad(E)=107.620 E(BOND)=286.194 E(ANGL)=443.679 | | E(IMPR)=127.477 E(VDW )=20.939 E(CDIH)=28.500 E(NOE )=23.479 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1726.986 E(kin)=762.910 temperature=951.459 | | Etotal =964.075 grad(E)=106.859 E(BOND)=336.423 E(ANGL)=419.471 | | E(IMPR)=129.521 E(VDW )=22.930 E(CDIH)=26.633 E(NOE )=29.098 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1715.328 E(kin)=846.420 temperature=1055.608 | | Etotal =868.908 grad(E)=100.438 E(BOND)=283.229 E(ANGL)=404.142 | | E(IMPR)=103.777 E(VDW )=23.950 E(CDIH)=30.966 E(NOE )=22.845 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1713.342 E(kin)=787.383 temperature=981.980 | | Etotal =925.960 grad(E)=102.679 E(BOND)=310.819 E(ANGL)=427.696 | | E(IMPR)=101.973 E(VDW )=23.926 E(CDIH)=28.494 E(NOE )=33.052 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1731.727 E(kin)=753.521 temperature=939.750 | | Etotal =978.206 grad(E)=111.396 E(BOND)=358.193 E(ANGL)=431.130 | | E(IMPR)=104.799 E(VDW )=24.021 E(CDIH)=19.061 E(NOE )=41.002 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1724.297 E(kin)=752.905 temperature=938.981 | | Etotal =971.392 grad(E)=108.944 E(BOND)=337.123 E(ANGL)=449.307 | | E(IMPR)=114.990 E(VDW )=25.092 E(CDIH)=17.559 E(NOE )=27.321 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1711.436 E(kin)=829.743 temperature=1034.809 | | Etotal =881.694 grad(E)=103.822 E(BOND)=292.956 E(ANGL)=423.462 | | E(IMPR)=94.359 E(VDW )=25.616 E(CDIH)=20.479 E(NOE )=24.823 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1713.297 E(kin)=784.622 temperature=978.537 | | Etotal =928.676 grad(E)=111.011 E(BOND)=298.324 E(ANGL)=454.682 | | E(IMPR)=116.141 E(VDW )=24.996 E(CDIH)=19.902 E(NOE )=14.630 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1711.294 E(kin)=778.114 temperature=970.421 | | Etotal =933.180 grad(E)=108.630 E(BOND)=267.712 E(ANGL)=486.527 | | E(IMPR)=107.316 E(VDW )=22.377 E(CDIH)=21.618 E(NOE )=27.630 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1718.792 E(kin)=817.677 temperature=1019.761 | | Etotal =901.115 grad(E)=107.008 E(BOND)=305.211 E(ANGL)=394.459 | | E(IMPR)=121.779 E(VDW )=20.770 E(CDIH)=27.303 E(NOE )=31.593 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1738.325 E(kin)=830.023 temperature=1035.158 | | Etotal =908.303 grad(E)=108.457 E(BOND)=294.428 E(ANGL)=438.723 | | E(IMPR)=107.803 E(VDW )=19.281 E(CDIH)=27.145 E(NOE )=20.923 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1686.700 E(kin)=797.304 temperature=994.354 | | Etotal =889.396 grad(E)=103.214 E(BOND)=307.143 E(ANGL)=401.196 | | E(IMPR)=110.976 E(VDW )=18.384 E(CDIH)=25.271 E(NOE )=26.425 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1710.457 E(kin)=808.458 temperature=1008.264 | | Etotal =901.999 grad(E)=104.423 E(BOND)=324.420 E(ANGL)=430.564 | | E(IMPR)=88.996 E(VDW )=18.148 E(CDIH)=25.298 E(NOE )=14.573 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1673.733 E(kin)=798.474 temperature=995.813 | | Etotal =875.259 grad(E)=100.180 E(BOND)=312.099 E(ANGL)=390.324 | | E(IMPR)=111.063 E(VDW )=18.035 E(CDIH)=24.925 E(NOE )=18.814 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1698.384 E(kin)=795.074 temperature=991.572 | | Etotal =903.309 grad(E)=103.113 E(BOND)=319.342 E(ANGL)=424.063 | | E(IMPR)=89.304 E(VDW )=17.390 E(CDIH)=25.928 E(NOE )=27.282 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1691.758 E(kin)=787.640 temperature=982.302 | | Etotal =904.117 grad(E)=102.609 E(BOND)=336.952 E(ANGL)=415.312 | | E(IMPR)=94.052 E(VDW )=18.604 E(CDIH)=22.344 E(NOE )=16.853 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1707.950 E(kin)=875.603 temperature=1092.004 | | Etotal =832.347 grad(E)=99.766 E(BOND)=282.000 E(ANGL)=389.097 | | E(IMPR)=98.702 E(VDW )=17.970 E(CDIH)=28.373 E(NOE )=16.204 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1700.104 E(kin)=816.552 temperature=1018.359 | | Etotal =883.551 grad(E)=98.099 E(BOND)=329.431 E(ANGL)=364.146 | | E(IMPR)=101.681 E(VDW )=18.407 E(CDIH)=35.730 E(NOE )=34.156 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1721.182 E(kin)=762.760 temperature=951.272 | | Etotal =958.422 grad(E)=104.881 E(BOND)=286.027 E(ANGL)=481.036 | | E(IMPR)=120.260 E(VDW )=18.640 E(CDIH)=29.639 E(NOE )=22.820 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1706.637 E(kin)=795.194 temperature=991.722 | | Etotal =911.443 grad(E)=103.815 E(BOND)=322.794 E(ANGL)=415.473 | | E(IMPR)=111.462 E(VDW )=18.351 E(CDIH)=26.669 E(NOE )=16.693 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1713.718 E(kin)=814.838 temperature=1016.221 | | Etotal =898.879 grad(E)=105.189 E(BOND)=306.039 E(ANGL)=443.833 | | E(IMPR)=95.431 E(VDW )=17.340 E(CDIH)=20.896 E(NOE )=15.339 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1692.591 E(kin)=799.024 temperature=996.498 | | Etotal =893.567 grad(E)=101.097 E(BOND)=303.441 E(ANGL)=421.729 | | E(IMPR)=107.907 E(VDW )=17.836 E(CDIH)=20.588 E(NOE )=22.067 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1691.359 E(kin)=802.594 temperature=1000.951 | | Etotal =888.765 grad(E)=100.952 E(BOND)=339.570 E(ANGL)=378.911 | | E(IMPR)=109.698 E(VDW )=17.827 E(CDIH)=22.501 E(NOE )=20.258 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1712.980 E(kin)=800.593 temperature=998.456 | | Etotal =912.387 grad(E)=103.469 E(BOND)=310.926 E(ANGL)=427.477 | | E(IMPR)=118.603 E(VDW )=18.351 E(CDIH)=23.365 E(NOE )=13.665 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1705.327 E(kin)=806.835 temperature=1006.239 | | Etotal =898.493 grad(E)=102.963 E(BOND)=280.106 E(ANGL)=428.353 | | E(IMPR)=123.625 E(VDW )=17.380 E(CDIH)=17.138 E(NOE )=31.890 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1696.913 E(kin)=782.476 temperature=975.861 | | Etotal =914.437 grad(E)=106.443 E(BOND)=288.418 E(ANGL)=456.069 | | E(IMPR)=107.829 E(VDW )=17.200 E(CDIH)=21.029 E(NOE )=23.892 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2593.697 E(kin)=830.975 temperature=1036.346 | | Etotal =1762.722 grad(E)=119.012 E(BOND)=327.878 E(ANGL)=367.167 | | E(IMPR)=104.462 E(VDW )=12.081 E(CDIH)=926.047 E(NOE )=25.087 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1616.189 E(kin)=765.599 temperature=954.813 | | Etotal =850.590 grad(E)=92.973 E(BOND)=232.148 E(ANGL)=388.061 | | E(IMPR)=114.507 E(VDW )=17.409 E(CDIH)=30.491 E(NOE )=67.974 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00507 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1622.398 E(kin)=765.599 temperature=954.813 | | Etotal =856.799 grad(E)=92.974 E(BOND)=232.148 E(ANGL)=388.061 | | E(IMPR)=114.507 E(VDW )=23.618 E(CDIH)=30.491 E(NOE )=67.974 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1540.688 E(kin)=686.576 temperature=856.260 | | Etotal =854.112 grad(E)=93.526 E(BOND)=273.396 E(ANGL)=373.003 | | E(IMPR)=97.921 E(VDW )=27.646 E(CDIH)=8.337 E(NOE )=73.808 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.951400 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1550.607 E(kin)=686.576 temperature=856.260 | | Etotal =864.031 grad(E)=93.529 E(BOND)=273.396 E(ANGL)=373.003 | | E(IMPR)=97.921 E(VDW )=37.565 E(CDIH)=8.337 E(NOE )=73.808 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1451.366 E(kin)=654.014 temperature=815.650 | | Etotal =797.353 grad(E)=82.306 E(BOND)=233.636 E(ANGL)=378.680 | | E(IMPR)=78.777 E(VDW )=18.918 E(CDIH)=29.968 E(NOE )=57.374 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959588 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1457.581 E(kin)=654.014 temperature=815.650 | | Etotal =803.567 grad(E)=82.306 E(BOND)=233.636 E(ANGL)=378.680 | | E(IMPR)=78.777 E(VDW )=25.133 E(CDIH)=29.968 E(NOE )=57.374 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1398.971 E(kin)=639.715 temperature=797.818 | | Etotal =759.256 grad(E)=83.339 E(BOND)=247.541 E(ANGL)=306.048 | | E(IMPR)=89.580 E(VDW )=34.476 E(CDIH)=51.406 E(NOE )=30.206 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997272 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1411.092 E(kin)=639.715 temperature=797.818 | | Etotal =771.377 grad(E)=83.344 E(BOND)=247.541 E(ANGL)=306.048 | | E(IMPR)=89.580 E(VDW )=46.596 E(CDIH)=51.406 E(NOE )=30.206 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1328.182 E(kin)=602.545 temperature=751.461 | | Etotal =725.637 grad(E)=77.577 E(BOND)=254.949 E(ANGL)=270.574 | | E(IMPR)=77.319 E(VDW )=23.836 E(CDIH)=28.595 E(NOE )=70.363 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00195 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1335.968 E(kin)=602.545 temperature=751.461 | | Etotal =733.422 grad(E)=77.578 E(BOND)=254.949 E(ANGL)=270.574 | | E(IMPR)=77.319 E(VDW )=31.622 E(CDIH)=28.595 E(NOE )=70.363 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1237.656 E(kin)=544.934 temperature=679.612 | | Etotal =692.722 grad(E)=78.458 E(BOND)=197.136 E(ANGL)=322.867 | | E(IMPR)=73.709 E(VDW )=20.416 E(CDIH)=8.567 E(NOE )=70.026 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970874 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1243.543 E(kin)=544.934 temperature=679.612 | | Etotal =698.608 grad(E)=78.464 E(BOND)=197.136 E(ANGL)=322.867 | | E(IMPR)=73.709 E(VDW )=26.303 E(CDIH)=8.567 E(NOE )=70.026 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1156.932 E(kin)=554.431 temperature=691.456 | | Etotal =602.501 grad(E)=73.704 E(BOND)=193.375 E(ANGL)=243.136 | | E(IMPR)=54.903 E(VDW )=27.896 E(CDIH)=23.464 E(NOE )=59.727 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06378 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1165.152 E(kin)=554.431 temperature=691.456 | | Etotal =610.721 grad(E)=73.702 E(BOND)=193.375 E(ANGL)=243.136 | | E(IMPR)=54.903 E(VDW )=36.115 E(CDIH)=23.464 E(NOE )=59.727 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1090.902 E(kin)=486.397 temperature=606.608 | | Etotal =604.505 grad(E)=74.229 E(BOND)=187.701 E(ANGL)=259.478 | | E(IMPR)=69.404 E(VDW )=23.555 E(CDIH)=14.768 E(NOE )=49.598 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01101 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1097.119 E(kin)=486.397 temperature=606.608 | | Etotal =610.721 grad(E)=74.236 E(BOND)=187.701 E(ANGL)=259.478 | | E(IMPR)=69.404 E(VDW )=29.772 E(CDIH)=14.768 E(NOE )=49.598 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=997.613 E(kin)=456.026 temperature=568.730 | | Etotal =541.587 grad(E)=71.235 E(BOND)=155.642 E(ANGL)=229.271 | | E(IMPR)=57.747 E(VDW )=29.041 E(CDIH)=19.730 E(NOE )=50.157 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03405 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1004.634 E(kin)=456.026 temperature=568.730 | | Etotal =548.609 grad(E)=71.261 E(BOND)=155.642 E(ANGL)=229.271 | | E(IMPR)=57.747 E(VDW )=36.063 E(CDIH)=19.730 E(NOE )=50.157 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=945.479 E(kin)=369.937 temperature=461.365 | | Etotal =575.542 grad(E)=72.468 E(BOND)=159.464 E(ANGL)=245.267 | | E(IMPR)=63.200 E(VDW )=42.571 E(CDIH)=16.838 E(NOE )=48.202 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.922729 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=956.693 E(kin)=369.937 temperature=461.365 | | Etotal =586.756 grad(E)=72.495 E(BOND)=159.464 E(ANGL)=245.267 | | E(IMPR)=63.200 E(VDW )=53.785 E(CDIH)=16.838 E(NOE )=48.202 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=835.702 E(kin)=366.380 temperature=456.929 | | Etotal =469.322 grad(E)=65.995 E(BOND)=125.465 E(ANGL)=197.518 | | E(IMPR)=45.054 E(VDW )=22.001 E(CDIH)=17.409 E(NOE )=61.875 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01540 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=839.212 E(kin)=366.380 temperature=456.929 | | Etotal =472.831 grad(E)=66.009 E(BOND)=125.465 E(ANGL)=197.518 | | E(IMPR)=45.054 E(VDW )=25.510 E(CDIH)=17.409 E(NOE )=61.875 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=772.003 E(kin)=316.951 temperature=395.284 | | Etotal =455.052 grad(E)=64.388 E(BOND)=120.477 E(ANGL)=181.029 | | E(IMPR)=47.971 E(VDW )=22.603 E(CDIH)=18.244 E(NOE )=64.728 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988210 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=775.316 E(kin)=316.951 temperature=395.284 | | Etotal =458.365 grad(E)=64.394 E(BOND)=120.477 E(ANGL)=181.029 | | E(IMPR)=47.971 E(VDW )=25.916 E(CDIH)=18.244 E(NOE )=64.728 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=677.503 E(kin)=300.730 temperature=375.054 | | Etotal =376.773 grad(E)=57.137 E(BOND)=95.425 E(ANGL)=151.840 | | E(IMPR)=41.172 E(VDW )=20.925 E(CDIH)=17.664 E(NOE )=49.746 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07158 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=679.409 E(kin)=300.730 temperature=375.054 | | Etotal =378.679 grad(E)=57.179 E(BOND)=95.425 E(ANGL)=151.840 | | E(IMPR)=41.172 E(VDW )=22.831 E(CDIH)=17.664 E(NOE )=49.746 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=598.186 E(kin)=247.126 temperature=308.202 | | Etotal =351.060 grad(E)=53.185 E(BOND)=87.648 E(ANGL)=129.580 | | E(IMPR)=36.621 E(VDW )=21.331 E(CDIH)=12.543 E(NOE )=63.337 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02734 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=600.044 E(kin)=247.126 temperature=308.202 | | Etotal =352.918 grad(E)=53.221 E(BOND)=87.648 E(ANGL)=129.580 | | E(IMPR)=36.621 E(VDW )=23.188 E(CDIH)=12.543 E(NOE )=63.337 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=519.083 E(kin)=220.276 temperature=274.716 | | Etotal =298.807 grad(E)=49.154 E(BOND)=74.666 E(ANGL)=110.824 | | E(IMPR)=25.379 E(VDW )=18.884 E(CDIH)=13.243 E(NOE )=55.812 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.09886 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=520.164 E(kin)=220.276 temperature=274.716 | | Etotal =299.889 grad(E)=49.152 E(BOND)=74.666 E(ANGL)=110.824 | | E(IMPR)=25.379 E(VDW )=19.965 E(CDIH)=13.243 E(NOE )=55.812 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=432.195 E(kin)=154.674 temperature=192.901 | | Etotal =277.521 grad(E)=46.749 E(BOND)=57.295 E(ANGL)=101.022 | | E(IMPR)=32.717 E(VDW )=9.382 E(CDIH)=14.310 E(NOE )=62.796 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.964504 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=431.581 E(kin)=154.674 temperature=192.901 | | Etotal =276.907 grad(E)=46.746 E(BOND)=57.295 E(ANGL)=101.022 | | E(IMPR)=32.717 E(VDW )=8.767 E(CDIH)=14.310 E(NOE )=62.796 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=355.116 E(kin)=118.638 temperature=147.959 | | Etotal =236.478 grad(E)=43.548 E(BOND)=51.173 E(ANGL)=80.643 | | E(IMPR)=22.910 E(VDW )=5.796 E(CDIH)=10.467 E(NOE )=65.488 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986392 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=354.141 E(kin)=118.638 temperature=147.959 | | Etotal =235.503 grad(E)=43.529 E(BOND)=51.173 E(ANGL)=80.643 | | E(IMPR)=22.910 E(VDW )=4.821 E(CDIH)=10.467 E(NOE )=65.488 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=264.651 E(kin)=78.276 temperature=97.622 | | Etotal =186.375 grad(E)=32.901 E(BOND)=35.376 E(ANGL)=61.782 | | E(IMPR)=13.655 E(VDW )=6.558 E(CDIH)=10.772 E(NOE )=58.231 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976216 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =131.097 grad(E)=3.102 E(BOND)=5.640 E(ANGL)=23.438 | | E(IMPR)=4.125 E(VDW )=30.153 E(CDIH)=11.284 E(NOE )=56.457 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =126.421 grad(E)=1.342 E(BOND)=4.822 E(ANGL)=22.830 | | E(IMPR)=3.858 E(VDW )=27.509 E(CDIH)=11.091 E(NOE )=56.312 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =123.962 grad(E)=1.443 E(BOND)=4.550 E(ANGL)=21.828 | | E(IMPR)=3.505 E(VDW )=25.172 E(CDIH)=9.667 E(NOE )=59.239 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =121.579 grad(E)=2.091 E(BOND)=4.338 E(ANGL)=21.210 | | E(IMPR)=3.082 E(VDW )=22.914 E(CDIH)=9.316 E(NOE )=60.718 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =119.587 grad(E)=1.540 E(BOND)=4.350 E(ANGL)=20.524 | | E(IMPR)=3.448 E(VDW )=21.745 E(CDIH)=10.053 E(NOE )=59.467 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =118.096 grad(E)=1.002 E(BOND)=4.163 E(ANGL)=20.022 | | E(IMPR)=3.568 E(VDW )=20.647 E(CDIH)=10.600 E(NOE )=59.095 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =117.276 grad(E)=1.008 E(BOND)=3.897 E(ANGL)=19.799 | | E(IMPR)=3.394 E(VDW )=20.343 E(CDIH)=10.143 E(NOE )=59.699 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =116.659 grad(E)=0.957 E(BOND)=3.819 E(ANGL)=19.584 | | E(IMPR)=3.424 E(VDW )=19.960 E(CDIH)=9.870 E(NOE )=60.002 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =116.119 grad(E)=0.788 E(BOND)=3.992 E(ANGL)=19.602 | | E(IMPR)=3.394 E(VDW )=19.833 E(CDIH)=9.911 E(NOE )=59.387 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =115.626 grad(E)=0.511 E(BOND)=4.046 E(ANGL)=19.305 | | E(IMPR)=3.293 E(VDW )=19.861 E(CDIH)=10.062 E(NOE )=59.059 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =115.376 grad(E)=0.563 E(BOND)=4.017 E(ANGL)=19.227 | | E(IMPR)=3.328 E(VDW )=19.914 E(CDIH)=10.178 E(NOE )=58.712 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =115.075 grad(E)=0.591 E(BOND)=4.054 E(ANGL)=19.019 | | E(IMPR)=3.328 E(VDW )=19.691 E(CDIH)=10.343 E(NOE )=58.639 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =114.829 grad(E)=0.467 E(BOND)=3.992 E(ANGL)=18.967 | | E(IMPR)=3.422 E(VDW )=19.372 E(CDIH)=10.281 E(NOE )=58.796 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =114.567 grad(E)=0.608 E(BOND)=3.901 E(ANGL)=19.184 | | E(IMPR)=3.401 E(VDW )=19.131 E(CDIH)=10.186 E(NOE )=58.763 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =114.325 grad(E)=0.520 E(BOND)=3.825 E(ANGL)=19.277 | | E(IMPR)=3.523 E(VDW )=19.298 E(CDIH)=10.100 E(NOE )=58.302 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =114.140 grad(E)=0.442 E(BOND)=3.805 E(ANGL)=19.234 | | E(IMPR)=3.583 E(VDW )=19.115 E(CDIH)=10.263 E(NOE )=58.141 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =113.936 grad(E)=0.550 E(BOND)=3.796 E(ANGL)=19.202 | | E(IMPR)=3.597 E(VDW )=19.010 E(CDIH)=10.173 E(NOE )=58.158 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =113.692 grad(E)=0.317 E(BOND)=3.779 E(ANGL)=19.118 | | E(IMPR)=3.509 E(VDW )=18.952 E(CDIH)=10.060 E(NOE )=58.273 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =113.515 grad(E)=0.522 E(BOND)=3.728 E(ANGL)=19.181 | | E(IMPR)=3.572 E(VDW )=18.745 E(CDIH)=10.131 E(NOE )=58.158 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =113.289 grad(E)=0.587 E(BOND)=3.719 E(ANGL)=19.210 | | E(IMPR)=3.527 E(VDW )=18.670 E(CDIH)=10.018 E(NOE )=58.146 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0001 ----------------------- | Etotal =113.138 grad(E)=0.441 E(BOND)=3.706 E(ANGL)=19.101 | | E(IMPR)=3.513 E(VDW )=18.744 E(CDIH)=10.036 E(NOE )=58.038 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =112.966 grad(E)=0.426 E(BOND)=3.869 E(ANGL)=18.987 | | E(IMPR)=3.477 E(VDW )=18.603 E(CDIH)=10.305 E(NOE )=57.725 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =112.681 grad(E)=0.593 E(BOND)=3.895 E(ANGL)=18.653 | | E(IMPR)=3.544 E(VDW )=18.390 E(CDIH)=10.700 E(NOE )=57.499 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =112.419 grad(E)=0.551 E(BOND)=4.022 E(ANGL)=18.751 | | E(IMPR)=3.395 E(VDW )=18.206 E(CDIH)=10.806 E(NOE )=57.239 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =112.175 grad(E)=0.508 E(BOND)=3.948 E(ANGL)=18.926 | | E(IMPR)=3.489 E(VDW )=18.004 E(CDIH)=10.758 E(NOE )=57.048 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.984 grad(E)=0.381 E(BOND)=3.808 E(ANGL)=19.125 | | E(IMPR)=3.439 E(VDW )=17.685 E(CDIH)=10.852 E(NOE )=57.074 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =111.863 grad(E)=0.408 E(BOND)=3.827 E(ANGL)=18.844 | | E(IMPR)=3.476 E(VDW )=17.670 E(CDIH)=10.927 E(NOE )=57.120 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =111.758 grad(E)=0.313 E(BOND)=3.924 E(ANGL)=18.556 | | E(IMPR)=3.412 E(VDW )=17.855 E(CDIH)=11.036 E(NOE )=56.975 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =111.642 grad(E)=0.429 E(BOND)=3.993 E(ANGL)=18.484 | | E(IMPR)=3.405 E(VDW )=17.697 E(CDIH)=11.039 E(NOE )=57.024 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =111.494 grad(E)=0.467 E(BOND)=3.952 E(ANGL)=18.479 | | E(IMPR)=3.424 E(VDW )=17.475 E(CDIH)=10.815 E(NOE )=57.350 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =111.370 grad(E)=0.368 E(BOND)=3.805 E(ANGL)=18.647 | | E(IMPR)=3.372 E(VDW )=17.223 E(CDIH)=10.666 E(NOE )=57.656 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =111.285 grad(E)=0.291 E(BOND)=3.721 E(ANGL)=18.583 | | E(IMPR)=3.350 E(VDW )=17.302 E(CDIH)=10.597 E(NOE )=57.733 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =111.142 grad(E)=0.335 E(BOND)=3.757 E(ANGL)=18.612 | | E(IMPR)=3.347 E(VDW )=17.285 E(CDIH)=10.504 E(NOE )=57.637 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =111.049 grad(E)=0.376 E(BOND)=3.749 E(ANGL)=18.668 | | E(IMPR)=3.353 E(VDW )=17.189 E(CDIH)=10.500 E(NOE )=57.591 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.976 grad(E)=0.365 E(BOND)=3.726 E(ANGL)=18.694 | | E(IMPR)=3.393 E(VDW )=17.104 E(CDIH)=10.547 E(NOE )=57.511 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.877 grad(E)=0.396 E(BOND)=3.613 E(ANGL)=18.702 | | E(IMPR)=3.412 E(VDW )=17.098 E(CDIH)=10.555 E(NOE )=57.496 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =110.760 grad(E)=0.418 E(BOND)=3.563 E(ANGL)=18.755 | | E(IMPR)=3.399 E(VDW )=16.974 E(CDIH)=10.374 E(NOE )=57.695 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =110.567 grad(E)=0.505 E(BOND)=3.632 E(ANGL)=18.560 | | E(IMPR)=3.438 E(VDW )=16.884 E(CDIH)=10.182 E(NOE )=57.872 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =110.308 grad(E)=0.660 E(BOND)=3.641 E(ANGL)=18.748 | | E(IMPR)=3.367 E(VDW )=16.556 E(CDIH)=10.427 E(NOE )=57.568 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.950 grad(E)=0.610 E(BOND)=3.661 E(ANGL)=18.785 | | E(IMPR)=3.303 E(VDW )=16.273 E(CDIH)=10.722 E(NOE )=57.207 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.099 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.099 E(NOE)= 42.473 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.842137E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.672 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.393 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.066 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.696 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.708 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.70791 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.366859E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.499 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.498656 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.389 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.389402 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_46.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_46.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 47.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.122792755E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.29325 -0.01581 -0.16742 ang. mom. [amu A/ps] : -29962.96823 -57926.27645 -13686.78330 kin. ener. [Kcal/mol] : 3.67358 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1557.067 E(kin)=777.538 temperature=969.703 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1959.964 E(kin)=801.297 temperature=999.334 | | Etotal =1158.666 grad(E)=54.659 E(BOND)=202.541 E(ANGL)=383.445 | | E(IMPR)=114.566 E(VDW )=11.140 E(CDIH)=158.016 E(NOE )=288.959 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1889.087 E(kin)=812.149 temperature=1012.867 | | Etotal =1076.938 grad(E)=56.652 E(BOND)=200.840 E(ANGL)=381.113 | | E(IMPR)=118.951 E(VDW )=13.075 E(CDIH)=125.042 E(NOE )=237.918 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1798.274 E(kin)=830.152 temperature=1035.319 | | Etotal =968.122 grad(E)=53.737 E(BOND)=181.793 E(ANGL)=353.562 | | E(IMPR)=101.326 E(VDW )=14.805 E(CDIH)=109.151 E(NOE )=207.486 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1751.024 E(kin)=800.924 temperature=998.868 | | Etotal =950.101 grad(E)=54.983 E(BOND)=201.470 E(ANGL)=340.280 | | E(IMPR)=94.404 E(VDW )=20.723 E(CDIH)=85.678 E(NOE )=207.546 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1721.692 E(kin)=774.876 temperature=966.382 | | Etotal =946.816 grad(E)=53.610 E(BOND)=197.243 E(ANGL)=357.790 | | E(IMPR)=118.322 E(VDW )=22.728 E(CDIH)=86.262 E(NOE )=164.470 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1707.396 E(kin)=805.954 temperature=1005.142 | | Etotal =901.442 grad(E)=54.579 E(BOND)=184.077 E(ANGL)=367.359 | | E(IMPR)=88.563 E(VDW )=26.071 E(CDIH)=84.107 E(NOE )=151.264 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1692.837 E(kin)=757.134 temperature=944.255 | | Etotal =935.703 grad(E)=52.983 E(BOND)=184.612 E(ANGL)=396.772 | | E(IMPR)=96.201 E(VDW )=30.296 E(CDIH)=103.668 E(NOE )=124.153 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1742.298 E(kin)=804.326 temperature=1003.111 | | Etotal =937.972 grad(E)=53.803 E(BOND)=175.815 E(ANGL)=391.483 | | E(IMPR)=108.561 E(VDW )=27.398 E(CDIH)=99.534 E(NOE )=135.180 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1767.714 E(kin)=832.614 temperature=1038.390 | | Etotal =935.100 grad(E)=52.293 E(BOND)=192.362 E(ANGL)=343.311 | | E(IMPR)=120.264 E(VDW )=30.853 E(CDIH)=79.099 E(NOE )=169.211 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1760.892 E(kin)=783.147 temperature=976.697 | | Etotal =977.745 grad(E)=52.836 E(BOND)=197.161 E(ANGL)=415.013 | | E(IMPR)=92.696 E(VDW )=31.422 E(CDIH)=65.250 E(NOE )=176.203 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1774.026 E(kin)=797.042 temperature=994.027 | | Etotal =976.984 grad(E)=55.647 E(BOND)=211.360 E(ANGL)=379.369 | | E(IMPR)=107.972 E(VDW )=29.284 E(CDIH)=78.057 E(NOE )=170.942 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1713.354 E(kin)=808.589 temperature=1008.428 | | Etotal =904.765 grad(E)=54.564 E(BOND)=218.163 E(ANGL)=326.040 | | E(IMPR)=111.980 E(VDW )=26.616 E(CDIH)=82.595 E(NOE )=139.371 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1655.573 E(kin)=836.868 temperature=1043.696 | | Etotal =818.705 grad(E)=52.379 E(BOND)=180.673 E(ANGL)=337.188 | | E(IMPR)=85.233 E(VDW )=23.360 E(CDIH)=66.801 E(NOE )=125.450 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1613.960 E(kin)=836.066 temperature=1042.695 | | Etotal =777.894 grad(E)=52.671 E(BOND)=160.689 E(ANGL)=311.062 | | E(IMPR)=78.322 E(VDW )=20.839 E(CDIH)=80.744 E(NOE )=126.238 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1614.164 E(kin)=810.829 temperature=1011.221 | | Etotal =803.335 grad(E)=53.710 E(BOND)=179.805 E(ANGL)=320.436 | | E(IMPR)=69.288 E(VDW )=17.678 E(CDIH)=90.948 E(NOE )=125.180 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1606.489 E(kin)=802.000 temperature=1000.210 | | Etotal =804.489 grad(E)=53.068 E(BOND)=169.936 E(ANGL)=335.581 | | E(IMPR)=84.409 E(VDW )=16.663 E(CDIH)=88.054 E(NOE )=109.846 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1556.122 E(kin)=811.313 temperature=1011.824 | | Etotal =744.809 grad(E)=52.465 E(BOND)=168.923 E(ANGL)=337.966 | | E(IMPR)=64.557 E(VDW )=18.703 E(CDIH)=78.012 E(NOE )=76.648 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1538.189 E(kin)=789.022 temperature=984.025 | | Etotal =749.167 grad(E)=50.722 E(BOND)=175.606 E(ANGL)=348.233 | | E(IMPR)=84.193 E(VDW )=21.667 E(CDIH)=93.527 E(NOE )=25.941 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1565.142 E(kin)=820.610 temperature=1023.419 | | Etotal =744.532 grad(E)=49.936 E(BOND)=157.262 E(ANGL)=344.878 | | E(IMPR)=91.547 E(VDW )=24.631 E(CDIH)=90.984 E(NOE )=35.230 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1565.505 E(kin)=802.083 temperature=1000.313 | | Etotal =763.422 grad(E)=50.669 E(BOND)=178.866 E(ANGL)=340.808 | | E(IMPR)=91.252 E(VDW )=30.947 E(CDIH)=75.663 E(NOE )=45.886 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1636.327 E(kin)=810.039 temperature=1010.236 | | Etotal =826.288 grad(E)=52.979 E(BOND)=187.906 E(ANGL)=382.309 | | E(IMPR)=90.866 E(VDW )=37.009 E(CDIH)=90.067 E(NOE )=38.131 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1592.731 E(kin)=808.876 temperature=1008.786 | | Etotal =783.855 grad(E)=52.278 E(BOND)=178.142 E(ANGL)=367.263 | | E(IMPR)=84.889 E(VDW )=42.755 E(CDIH)=85.125 E(NOE )=25.681 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1546.755 E(kin)=813.052 temperature=1013.993 | | Etotal =733.703 grad(E)=51.765 E(BOND)=185.779 E(ANGL)=332.579 | | E(IMPR)=77.924 E(VDW )=41.007 E(CDIH)=76.568 E(NOE )=19.846 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1494.255 E(kin)=776.755 temperature=968.726 | | Etotal =717.500 grad(E)=52.696 E(BOND)=200.531 E(ANGL)=331.178 | | E(IMPR)=74.214 E(VDW )=34.402 E(CDIH)=61.898 E(NOE )=15.277 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1554.039 E(kin)=783.909 temperature=977.648 | | Etotal =770.129 grad(E)=49.222 E(BOND)=145.050 E(ANGL)=401.500 | | E(IMPR)=92.838 E(VDW )=33.513 E(CDIH)=74.763 E(NOE )=22.466 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1614.019 E(kin)=775.523 temperature=967.189 | | Etotal =838.496 grad(E)=54.022 E(BOND)=172.367 E(ANGL)=402.015 | | E(IMPR)=144.081 E(VDW )=30.531 E(CDIH)=73.193 E(NOE )=16.310 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1507.407 E(kin)=804.420 temperature=1003.228 | | Etotal =702.987 grad(E)=52.226 E(BOND)=159.442 E(ANGL)=344.872 | | E(IMPR)=102.539 E(VDW )=26.895 E(CDIH)=55.651 E(NOE )=13.589 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1520.061 E(kin)=808.002 temperature=1007.695 | | Etotal =712.059 grad(E)=51.047 E(BOND)=183.121 E(ANGL)=348.317 | | E(IMPR)=88.294 E(VDW )=25.139 E(CDIH)=54.173 E(NOE )=13.015 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1537.819 E(kin)=798.721 temperature=996.121 | | Etotal =739.098 grad(E)=51.952 E(BOND)=174.609 E(ANGL)=380.139 | | E(IMPR)=78.973 E(VDW )=21.002 E(CDIH)=61.103 E(NOE )=23.272 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1528.111 E(kin)=795.623 temperature=992.257 | | Etotal =732.488 grad(E)=52.647 E(BOND)=197.063 E(ANGL)=351.203 | | E(IMPR)=81.898 E(VDW )=21.052 E(CDIH)=62.119 E(NOE )=19.153 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1547.392 E(kin)=792.102 temperature=987.865 | | Etotal =755.290 grad(E)=52.109 E(BOND)=173.761 E(ANGL)=390.561 | | E(IMPR)=84.087 E(VDW )=21.344 E(CDIH)=63.512 E(NOE )=22.027 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1565.228 E(kin)=783.619 temperature=977.287 | | Etotal =781.608 grad(E)=54.950 E(BOND)=202.000 E(ANGL)=369.242 | | E(IMPR)=101.017 E(VDW )=22.467 E(CDIH)=56.102 E(NOE )=30.780 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1485.655 E(kin)=749.534 temperature=934.778 | | Etotal =736.120 grad(E)=53.660 E(BOND)=184.200 E(ANGL)=370.016 | | E(IMPR)=92.714 E(VDW )=24.842 E(CDIH)=40.992 E(NOE )=23.356 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1541.536 E(kin)=801.342 temperature=999.389 | | Etotal =740.194 grad(E)=53.405 E(BOND)=186.409 E(ANGL)=353.914 | | E(IMPR)=98.959 E(VDW )=27.052 E(CDIH)=41.257 E(NOE )=32.603 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1564.656 E(kin)=813.633 temperature=1014.718 | | Etotal =751.023 grad(E)=54.592 E(BOND)=197.639 E(ANGL)=339.966 | | E(IMPR)=95.967 E(VDW )=27.383 E(CDIH)=44.045 E(NOE )=46.024 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1529.103 E(kin)=821.695 temperature=1024.773 | | Etotal =707.408 grad(E)=54.089 E(BOND)=194.426 E(ANGL)=330.422 | | E(IMPR)=90.486 E(VDW )=25.865 E(CDIH)=45.375 E(NOE )=20.833 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1560.224 E(kin)=796.127 temperature=992.886 | | Etotal =764.097 grad(E)=53.556 E(BOND)=219.658 E(ANGL)=346.054 | | E(IMPR)=80.282 E(VDW )=24.590 E(CDIH)=58.059 E(NOE )=35.452 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1604.291 E(kin)=809.425 temperature=1009.470 | | Etotal =794.866 grad(E)=54.502 E(BOND)=190.602 E(ANGL)=394.371 | | E(IMPR)=89.547 E(VDW )=23.914 E(CDIH)=58.267 E(NOE )=38.165 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1533.505 E(kin)=781.134 temperature=974.188 | | Etotal =752.370 grad(E)=54.070 E(BOND)=191.303 E(ANGL)=394.180 | | E(IMPR)=82.583 E(VDW )=23.554 E(CDIH)=34.483 E(NOE )=26.267 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1572.334 E(kin)=806.672 temperature=1006.037 | | Etotal =765.661 grad(E)=55.371 E(BOND)=173.154 E(ANGL)=358.881 | | E(IMPR)=128.441 E(VDW )=24.122 E(CDIH)=48.153 E(NOE )=32.910 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1585.498 E(kin)=770.165 temperature=960.507 | | Etotal =815.333 grad(E)=58.567 E(BOND)=187.646 E(ANGL)=435.901 | | E(IMPR)=96.993 E(VDW )=23.545 E(CDIH)=57.126 E(NOE )=14.121 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1563.989 E(kin)=818.131 temperature=1020.328 | | Etotal =745.858 grad(E)=53.544 E(BOND)=204.250 E(ANGL)=362.453 | | E(IMPR)=81.368 E(VDW )=22.427 E(CDIH)=52.189 E(NOE )=23.170 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1617.131 E(kin)=823.122 temperature=1026.552 | | Etotal =794.009 grad(E)=55.980 E(BOND)=188.934 E(ANGL)=399.865 | | E(IMPR)=89.435 E(VDW )=22.390 E(CDIH)=61.785 E(NOE )=31.600 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1589.484 E(kin)=783.149 temperature=976.701 | | Etotal =806.335 grad(E)=54.125 E(BOND)=182.346 E(ANGL)=424.316 | | E(IMPR)=77.820 E(VDW )=23.275 E(CDIH)=73.812 E(NOE )=24.766 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1615.960 E(kin)=758.480 temperature=945.935 | | Etotal =857.479 grad(E)=57.403 E(BOND)=227.839 E(ANGL)=412.412 | | E(IMPR)=88.821 E(VDW )=25.644 E(CDIH)=76.227 E(NOE )=26.536 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1631.272 E(kin)=805.529 temperature=1004.611 | | Etotal =825.743 grad(E)=55.191 E(BOND)=226.043 E(ANGL)=380.948 | | E(IMPR)=79.895 E(VDW )=28.050 E(CDIH)=82.743 E(NOE )=28.063 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1574.653 E(kin)=840.569 temperature=1048.312 | | Etotal =734.084 grad(E)=55.703 E(BOND)=200.318 E(ANGL)=326.163 | | E(IMPR)=82.270 E(VDW )=30.389 E(CDIH)=63.496 E(NOE )=31.447 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1578.563 E(kin)=786.763 temperature=981.208 | | Etotal =791.799 grad(E)=57.041 E(BOND)=222.764 E(ANGL)=343.713 | | E(IMPR)=90.825 E(VDW )=32.253 E(CDIH)=65.665 E(NOE )=36.581 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1643.773 E(kin)=794.693 temperature=991.098 | | Etotal =849.080 grad(E)=59.401 E(BOND)=210.562 E(ANGL)=387.970 | | E(IMPR)=104.018 E(VDW )=36.909 E(CDIH)=57.085 E(NOE )=52.535 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1598.524 E(kin)=766.645 temperature=956.118 | | Etotal =831.878 grad(E)=61.330 E(BOND)=216.227 E(ANGL)=407.962 | | E(IMPR)=81.681 E(VDW )=42.086 E(CDIH)=44.648 E(NOE )=39.273 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1571.193 E(kin)=787.760 temperature=982.451 | | Etotal =783.433 grad(E)=56.570 E(BOND)=250.536 E(ANGL)=353.531 | | E(IMPR)=85.102 E(VDW )=41.043 E(CDIH)=33.236 E(NOE )=19.986 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1597.648 E(kin)=800.116 temperature=997.860 | | Etotal =797.533 grad(E)=57.232 E(BOND)=231.264 E(ANGL)=351.920 | | E(IMPR)=120.343 E(VDW )=39.955 E(CDIH)=28.940 E(NOE )=25.111 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1582.751 E(kin)=789.132 temperature=984.162 | | Etotal =793.620 grad(E)=57.801 E(BOND)=209.162 E(ANGL)=382.092 | | E(IMPR)=108.951 E(VDW )=41.531 E(CDIH)=31.647 E(NOE )=20.238 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1568.734 E(kin)=826.512 temperature=1030.780 | | Etotal =742.222 grad(E)=57.967 E(BOND)=208.582 E(ANGL)=355.463 | | E(IMPR)=87.108 E(VDW )=42.167 E(CDIH)=25.257 E(NOE )=23.644 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1602.047 E(kin)=785.806 temperature=980.014 | | Etotal =816.241 grad(E)=58.177 E(BOND)=230.584 E(ANGL)=396.854 | | E(IMPR)=88.749 E(VDW )=42.306 E(CDIH)=37.574 E(NOE )=20.175 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1606.523 E(kin)=815.683 temperature=1017.275 | | Etotal =790.839 grad(E)=59.520 E(BOND)=206.448 E(ANGL)=381.115 | | E(IMPR)=91.859 E(VDW )=41.409 E(CDIH)=39.211 E(NOE )=30.797 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1575.486 E(kin)=826.415 temperature=1030.660 | | Etotal =749.071 grad(E)=57.155 E(BOND)=206.676 E(ANGL)=351.174 | | E(IMPR)=74.471 E(VDW )=38.748 E(CDIH)=45.274 E(NOE )=32.728 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1577.244 E(kin)=815.627 temperature=1017.205 | | Etotal =761.617 grad(E)=58.969 E(BOND)=222.596 E(ANGL)=339.664 | | E(IMPR)=84.845 E(VDW )=34.632 E(CDIH)=54.793 E(NOE )=25.087 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1570.795 E(kin)=811.192 temperature=1011.674 | | Etotal =759.603 grad(E)=56.337 E(BOND)=207.749 E(ANGL)=352.722 | | E(IMPR)=90.776 E(VDW )=30.411 E(CDIH)=59.912 E(NOE )=18.033 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1562.780 E(kin)=824.521 temperature=1028.297 | | Etotal =738.259 grad(E)=57.153 E(BOND)=200.063 E(ANGL)=341.170 | | E(IMPR)=104.519 E(VDW )=25.653 E(CDIH)=51.096 E(NOE )=15.758 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1518.495 E(kin)=808.728 temperature=1008.600 | | Etotal =709.768 grad(E)=54.804 E(BOND)=201.964 E(ANGL)=323.749 | | E(IMPR)=97.610 E(VDW )=22.989 E(CDIH)=47.989 E(NOE )=15.467 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1532.720 E(kin)=788.561 temperature=983.450 | | Etotal =744.159 grad(E)=58.756 E(BOND)=183.139 E(ANGL)=357.303 | | E(IMPR)=102.749 E(VDW )=22.338 E(CDIH)=61.024 E(NOE )=17.607 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1565.690 E(kin)=809.449 temperature=1009.501 | | Etotal =756.241 grad(E)=56.584 E(BOND)=202.965 E(ANGL)=373.556 | | E(IMPR)=65.794 E(VDW )=24.544 E(CDIH)=73.081 E(NOE )=16.300 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1577.504 E(kin)=770.417 temperature=960.822 | | Etotal =807.087 grad(E)=57.522 E(BOND)=217.073 E(ANGL)=382.793 | | E(IMPR)=84.181 E(VDW )=26.678 E(CDIH)=76.426 E(NOE )=19.935 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1592.958 E(kin)=817.893 temperature=1020.031 | | Etotal =775.065 grad(E)=54.842 E(BOND)=202.127 E(ANGL)=354.531 | | E(IMPR)=99.952 E(VDW )=27.263 E(CDIH)=74.681 E(NOE )=16.511 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1587.220 E(kin)=795.241 temperature=991.781 | | Etotal =791.978 grad(E)=59.115 E(BOND)=221.573 E(ANGL)=377.085 | | E(IMPR)=90.176 E(VDW )=23.926 E(CDIH)=60.570 E(NOE )=18.649 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1609.024 E(kin)=834.556 temperature=1040.812 | | Etotal =774.468 grad(E)=61.225 E(BOND)=230.839 E(ANGL)=358.549 | | E(IMPR)=86.007 E(VDW )=22.370 E(CDIH)=44.472 E(NOE )=32.232 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1582.111 E(kin)=854.186 temperature=1065.293 | | Etotal =727.925 grad(E)=56.249 E(BOND)=201.783 E(ANGL)=348.090 | | E(IMPR)=78.753 E(VDW )=20.031 E(CDIH)=54.274 E(NOE )=24.994 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1563.135 E(kin)=792.543 temperature=988.416 | | Etotal =770.592 grad(E)=57.251 E(BOND)=218.703 E(ANGL)=376.886 | | E(IMPR)=87.346 E(VDW )=18.327 E(CDIH)=46.121 E(NOE )=23.210 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1525.519 E(kin)=820.437 temperature=1023.203 | | Etotal =705.082 grad(E)=55.844 E(BOND)=210.016 E(ANGL)=352.725 | | E(IMPR)=60.078 E(VDW )=17.420 E(CDIH)=45.484 E(NOE )=19.360 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1578.390 E(kin)=812.549 temperature=1013.366 | | Etotal =765.841 grad(E)=57.333 E(BOND)=218.029 E(ANGL)=371.765 | | E(IMPR)=91.265 E(VDW )=18.905 E(CDIH)=41.494 E(NOE )=24.383 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1554.734 E(kin)=824.819 temperature=1028.668 | | Etotal =729.915 grad(E)=60.158 E(BOND)=221.868 E(ANGL)=358.172 | | E(IMPR)=77.791 E(VDW )=18.179 E(CDIH)=33.192 E(NOE )=20.714 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1591.371 E(kin)=813.829 temperature=1014.963 | | Etotal =777.542 grad(E)=61.602 E(BOND)=233.455 E(ANGL)=374.992 | | E(IMPR)=79.049 E(VDW )=19.824 E(CDIH)=47.786 E(NOE )=22.436 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1591.318 E(kin)=805.566 temperature=1004.657 | | Etotal =785.752 grad(E)=58.640 E(BOND)=242.202 E(ANGL)=374.945 | | E(IMPR)=80.154 E(VDW )=21.443 E(CDIH)=42.624 E(NOE )=24.384 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1577.106 E(kin)=816.276 temperature=1018.014 | | Etotal =760.830 grad(E)=57.361 E(BOND)=234.996 E(ANGL)=351.961 | | E(IMPR)=83.991 E(VDW )=20.870 E(CDIH)=39.784 E(NOE )=29.229 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1581.175 E(kin)=786.293 temperature=980.621 | | Etotal =794.882 grad(E)=58.939 E(BOND)=214.301 E(ANGL)=423.458 | | E(IMPR)=69.969 E(VDW )=21.828 E(CDIH)=47.331 E(NOE )=17.996 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1561.602 E(kin)=824.501 temperature=1028.272 | | Etotal =737.101 grad(E)=58.107 E(BOND)=228.037 E(ANGL)=359.093 | | E(IMPR)=58.520 E(VDW )=21.656 E(CDIH)=49.225 E(NOE )=20.570 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1567.596 E(kin)=825.205 temperature=1029.150 | | Etotal =742.391 grad(E)=56.688 E(BOND)=206.254 E(ANGL)=365.245 | | E(IMPR)=75.717 E(VDW )=17.751 E(CDIH)=42.239 E(NOE )=35.185 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1557.834 E(kin)=800.962 temperature=998.916 | | Etotal =756.872 grad(E)=58.087 E(BOND)=239.542 E(ANGL)=354.507 | | E(IMPR)=81.040 E(VDW )=19.429 E(CDIH)=36.428 E(NOE )=25.926 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1604.888 E(kin)=767.835 temperature=957.601 | | Etotal =837.053 grad(E)=60.588 E(BOND)=242.131 E(ANGL)=420.835 | | E(IMPR)=93.568 E(VDW )=18.135 E(CDIH)=40.586 E(NOE )=21.798 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1575.353 E(kin)=842.497 temperature=1050.716 | | Etotal =732.855 grad(E)=58.624 E(BOND)=209.766 E(ANGL)=372.472 | | E(IMPR)=81.803 E(VDW )=16.936 E(CDIH)=32.667 E(NOE )=19.212 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1567.172 E(kin)=786.269 temperature=980.592 | | Etotal =780.902 grad(E)=59.900 E(BOND)=228.875 E(ANGL)=411.408 | | E(IMPR)=74.029 E(VDW )=17.965 E(CDIH)=29.462 E(NOE )=19.163 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1574.913 E(kin)=817.429 temperature=1019.453 | | Etotal =757.484 grad(E)=57.385 E(BOND)=257.424 E(ANGL)=351.484 | | E(IMPR)=66.244 E(VDW )=18.978 E(CDIH)=43.950 E(NOE )=19.404 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1553.567 E(kin)=811.082 temperature=1011.537 | | Etotal =742.485 grad(E)=55.800 E(BOND)=214.069 E(ANGL)=389.689 | | E(IMPR)=66.355 E(VDW )=16.977 E(CDIH)=40.893 E(NOE )=14.503 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1603.710 E(kin)=813.531 temperature=1014.591 | | Etotal =790.178 grad(E)=59.046 E(BOND)=237.905 E(ANGL)=388.188 | | E(IMPR)=90.126 E(VDW )=16.498 E(CDIH)=41.948 E(NOE )=15.514 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1584.726 E(kin)=806.285 temperature=1005.554 | | Etotal =778.442 grad(E)=61.634 E(BOND)=213.985 E(ANGL)=374.157 | | E(IMPR)=99.687 E(VDW )=17.205 E(CDIH)=46.129 E(NOE )=27.278 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1574.020 E(kin)=821.745 temperature=1024.835 | | Etotal =752.275 grad(E)=60.344 E(BOND)=227.067 E(ANGL)=373.172 | | E(IMPR)=69.780 E(VDW )=16.370 E(CDIH)=40.176 E(NOE )=25.711 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1571.463 E(kin)=785.232 temperature=979.298 | | Etotal =786.231 grad(E)=63.149 E(BOND)=212.476 E(ANGL)=410.950 | | E(IMPR)=87.895 E(VDW )=17.287 E(CDIH)=34.484 E(NOE )=23.140 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1568.822 E(kin)=764.172 temperature=953.032 | | Etotal =804.650 grad(E)=62.453 E(BOND)=247.010 E(ANGL)=390.654 | | E(IMPR)=92.242 E(VDW )=18.573 E(CDIH)=36.641 E(NOE )=19.529 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1602.046 E(kin)=792.876 temperature=988.831 | | Etotal =809.171 grad(E)=61.749 E(BOND)=234.481 E(ANGL)=384.520 | | E(IMPR)=112.112 E(VDW )=21.398 E(CDIH)=36.458 E(NOE )=20.202 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1649.756 E(kin)=826.689 temperature=1031.001 | | Etotal =823.067 grad(E)=60.725 E(BOND)=265.704 E(ANGL)=375.405 | | E(IMPR)=98.551 E(VDW )=21.358 E(CDIH)=41.529 E(NOE )=20.519 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1634.486 E(kin)=782.127 temperature=975.425 | | Etotal =852.359 grad(E)=61.948 E(BOND)=249.086 E(ANGL)=411.835 | | E(IMPR)=109.875 E(VDW )=22.545 E(CDIH)=42.718 E(NOE )=16.299 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1625.596 E(kin)=893.252 temperature=1114.015 | | Etotal =732.344 grad(E)=58.024 E(BOND)=219.310 E(ANGL)=356.127 | | E(IMPR)=72.691 E(VDW )=21.628 E(CDIH)=46.300 E(NOE )=16.288 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1604.019 E(kin)=740.582 temperature=923.612 | | Etotal =863.437 grad(E)=63.365 E(BOND)=248.510 E(ANGL)=423.843 | | E(IMPR)=98.835 E(VDW )=18.854 E(CDIH)=49.027 E(NOE )=24.369 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1599.132 E(kin)=822.567 temperature=1025.860 | | Etotal =776.565 grad(E)=60.370 E(BOND)=203.982 E(ANGL)=411.607 | | E(IMPR)=75.615 E(VDW )=15.668 E(CDIH)=47.532 E(NOE )=22.160 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1609.394 E(kin)=785.077 temperature=979.105 | | Etotal =824.316 grad(E)=61.595 E(BOND)=268.022 E(ANGL)=357.650 | | E(IMPR)=103.037 E(VDW )=14.875 E(CDIH)=47.675 E(NOE )=33.057 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1629.197 E(kin)=823.625 temperature=1027.179 | | Etotal =805.572 grad(E)=60.584 E(BOND)=230.287 E(ANGL)=395.335 | | E(IMPR)=96.533 E(VDW )=15.182 E(CDIH)=50.021 E(NOE )=18.213 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1613.906 E(kin)=799.206 temperature=996.726 | | Etotal =814.700 grad(E)=61.504 E(BOND)=230.997 E(ANGL)=413.917 | | E(IMPR)=81.466 E(VDW )=16.630 E(CDIH)=48.157 E(NOE )=23.533 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1601.249 E(kin)=805.849 temperature=1005.011 | | Etotal =795.400 grad(E)=60.800 E(BOND)=251.146 E(ANGL)=382.369 | | E(IMPR)=79.797 E(VDW )=19.517 E(CDIH)=45.101 E(NOE )=17.470 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1611.316 E(kin)=813.454 temperature=1014.495 | | Etotal =797.862 grad(E)=59.486 E(BOND)=244.242 E(ANGL)=367.166 | | E(IMPR)=79.148 E(VDW )=20.752 E(CDIH)=55.422 E(NOE )=31.132 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1593.574 E(kin)=798.858 temperature=996.292 | | Etotal =794.716 grad(E)=62.167 E(BOND)=225.935 E(ANGL)=390.697 | | E(IMPR)=78.185 E(VDW )=24.361 E(CDIH)=49.714 E(NOE )=25.824 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1582.960 E(kin)=790.003 temperature=985.248 | | Etotal =792.957 grad(E)=59.951 E(BOND)=244.367 E(ANGL)=407.825 | | E(IMPR)=65.776 E(VDW )=22.552 E(CDIH)=29.417 E(NOE )=23.020 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1577.163 E(kin)=771.562 temperature=962.249 | | Etotal =805.601 grad(E)=62.663 E(BOND)=259.859 E(ANGL)=369.290 | | E(IMPR)=100.573 E(VDW )=20.492 E(CDIH)=34.573 E(NOE )=20.813 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1564.094 E(kin)=767.451 temperature=957.122 | | Etotal =796.643 grad(E)=60.527 E(BOND)=242.842 E(ANGL)=378.946 | | E(IMPR)=96.175 E(VDW )=22.060 E(CDIH)=35.953 E(NOE )=20.667 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1591.732 E(kin)=801.915 temperature=1000.104 | | Etotal =789.816 grad(E)=60.358 E(BOND)=215.235 E(ANGL)=383.347 | | E(IMPR)=95.058 E(VDW )=22.275 E(CDIH)=44.111 E(NOE )=29.790 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1609.778 E(kin)=800.319 temperature=998.113 | | Etotal =809.460 grad(E)=64.300 E(BOND)=264.360 E(ANGL)=353.143 | | E(IMPR)=100.490 E(VDW )=21.723 E(CDIH)=35.462 E(NOE )=34.281 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1624.076 E(kin)=819.997 temperature=1022.654 | | Etotal =804.079 grad(E)=62.441 E(BOND)=249.078 E(ANGL)=373.271 | | E(IMPR)=77.643 E(VDW )=22.425 E(CDIH)=29.875 E(NOE )=51.787 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1618.204 E(kin)=751.702 temperature=937.482 | | Etotal =866.501 grad(E)=65.583 E(BOND)=264.197 E(ANGL)=423.966 | | E(IMPR)=85.960 E(VDW )=24.599 E(CDIH)=42.153 E(NOE )=25.626 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1601.232 E(kin)=848.072 temperature=1057.669 | | Etotal =753.160 grad(E)=60.749 E(BOND)=228.649 E(ANGL)=355.411 | | E(IMPR)=79.815 E(VDW )=25.575 E(CDIH)=45.272 E(NOE )=18.437 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1605.260 E(kin)=788.608 temperature=983.508 | | Etotal =816.652 grad(E)=61.999 E(BOND)=237.418 E(ANGL)=395.245 | | E(IMPR)=78.814 E(VDW )=25.246 E(CDIH)=44.774 E(NOE )=35.155 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1623.179 E(kin)=822.331 temperature=1025.566 | | Etotal =800.848 grad(E)=63.622 E(BOND)=253.887 E(ANGL)=373.634 | | E(IMPR)=77.327 E(VDW )=22.681 E(CDIH)=40.808 E(NOE )=32.511 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1620.384 E(kin)=765.319 temperature=954.464 | | Etotal =855.065 grad(E)=63.603 E(BOND)=235.335 E(ANGL)=434.549 | | E(IMPR)=79.710 E(VDW )=21.733 E(CDIH)=51.716 E(NOE )=32.023 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1614.055 E(kin)=779.879 temperature=972.622 | | Etotal =834.176 grad(E)=63.374 E(BOND)=255.962 E(ANGL)=394.593 | | E(IMPR)=89.213 E(VDW )=21.578 E(CDIH)=49.590 E(NOE )=23.240 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1639.935 E(kin)=800.441 temperature=998.266 | | Etotal =839.494 grad(E)=62.793 E(BOND)=290.623 E(ANGL)=360.627 | | E(IMPR)=97.168 E(VDW )=22.218 E(CDIH)=44.897 E(NOE )=23.961 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1623.340 E(kin)=814.300 temperature=1015.550 | | Etotal =809.040 grad(E)=60.211 E(BOND)=225.065 E(ANGL)=380.303 | | E(IMPR)=113.968 E(VDW )=24.451 E(CDIH)=32.251 E(NOE )=33.002 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1593.166 E(kin)=837.156 temperature=1044.055 | | Etotal =756.010 grad(E)=59.522 E(BOND)=219.397 E(ANGL)=369.459 | | E(IMPR)=88.473 E(VDW )=27.899 E(CDIH)=31.581 E(NOE )=19.201 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1606.584 E(kin)=806.663 temperature=1006.026 | | Etotal =799.921 grad(E)=62.952 E(BOND)=263.093 E(ANGL)=346.715 | | E(IMPR)=93.977 E(VDW )=30.243 E(CDIH)=43.262 E(NOE )=22.631 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1589.902 E(kin)=807.232 temperature=1006.735 | | Etotal =782.670 grad(E)=61.969 E(BOND)=222.356 E(ANGL)=389.741 | | E(IMPR)=73.982 E(VDW )=31.734 E(CDIH)=42.297 E(NOE )=22.561 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1579.066 E(kin)=802.906 temperature=1001.340 | | Etotal =776.161 grad(E)=61.961 E(BOND)=228.684 E(ANGL)=375.527 | | E(IMPR)=86.085 E(VDW )=30.944 E(CDIH)=33.469 E(NOE )=21.451 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1570.321 E(kin)=779.875 temperature=972.617 | | Etotal =790.446 grad(E)=63.535 E(BOND)=252.242 E(ANGL)=385.994 | | E(IMPR)=72.292 E(VDW )=28.556 E(CDIH)=31.690 E(NOE )=19.673 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1600.170 E(kin)=800.974 temperature=998.931 | | Etotal =799.196 grad(E)=62.652 E(BOND)=261.599 E(ANGL)=378.388 | | E(IMPR)=79.719 E(VDW )=25.776 E(CDIH)=42.074 E(NOE )=11.640 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1593.789 E(kin)=840.035 temperature=1047.646 | | Etotal =753.754 grad(E)=62.472 E(BOND)=250.025 E(ANGL)=339.764 | | E(IMPR)=75.942 E(VDW )=21.867 E(CDIH)=32.864 E(NOE )=33.292 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1595.019 E(kin)=835.149 temperature=1041.552 | | Etotal =759.870 grad(E)=63.974 E(BOND)=251.576 E(ANGL)=341.785 | | E(IMPR)=98.810 E(VDW )=19.384 E(CDIH)=30.312 E(NOE )=18.003 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1575.643 E(kin)=832.998 temperature=1038.869 | | Etotal =742.645 grad(E)=63.146 E(BOND)=261.218 E(ANGL)=337.536 | | E(IMPR)=68.771 E(VDW )=20.532 E(CDIH)=38.495 E(NOE )=16.093 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1625.311 E(kin)=809.357 temperature=1009.385 | | Etotal =815.955 grad(E)=62.351 E(BOND)=269.915 E(ANGL)=381.072 | | E(IMPR)=82.704 E(VDW )=22.089 E(CDIH)=44.211 E(NOE )=15.964 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1630.551 E(kin)=828.894 temperature=1033.751 | | Etotal =801.656 grad(E)=62.588 E(BOND)=253.170 E(ANGL)=391.103 | | E(IMPR)=82.769 E(VDW )=22.426 E(CDIH)=37.867 E(NOE )=14.322 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1600.831 E(kin)=799.836 temperature=997.511 | | Etotal =800.995 grad(E)=65.980 E(BOND)=306.441 E(ANGL)=317.090 | | E(IMPR)=106.612 E(VDW )=22.050 E(CDIH)=34.430 E(NOE )=14.371 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1582.689 E(kin)=807.419 temperature=1006.969 | | Etotal =775.269 grad(E)=62.568 E(BOND)=258.932 E(ANGL)=369.524 | | E(IMPR)=72.829 E(VDW )=20.826 E(CDIH)=37.178 E(NOE )=15.979 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1595.666 E(kin)=812.464 temperature=1013.261 | | Etotal =783.201 grad(E)=65.378 E(BOND)=239.529 E(ANGL)=371.956 | | E(IMPR)=88.595 E(VDW )=17.832 E(CDIH)=52.194 E(NOE )=13.095 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1612.790 E(kin)=813.164 temperature=1014.133 | | Etotal =799.626 grad(E)=64.528 E(BOND)=240.055 E(ANGL)=385.991 | | E(IMPR)=90.353 E(VDW )=16.661 E(CDIH)=54.328 E(NOE )=12.238 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1575.565 E(kin)=789.031 temperature=984.036 | | Etotal =786.534 grad(E)=63.788 E(BOND)=253.280 E(ANGL)=382.643 | | E(IMPR)=75.908 E(VDW )=15.838 E(CDIH)=45.043 E(NOE )=13.822 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1585.009 E(kin)=809.135 temperature=1009.109 | | Etotal =775.874 grad(E)=62.867 E(BOND)=250.954 E(ANGL)=369.258 | | E(IMPR)=77.420 E(VDW )=15.056 E(CDIH)=52.034 E(NOE )=11.151 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1605.362 E(kin)=794.429 temperature=990.768 | | Etotal =810.933 grad(E)=67.528 E(BOND)=286.757 E(ANGL)=362.658 | | E(IMPR)=77.026 E(VDW )=16.043 E(CDIH)=53.187 E(NOE )=15.261 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1582.413 E(kin)=844.067 temperature=1052.673 | | Etotal =738.346 grad(E)=61.523 E(BOND)=227.145 E(ANGL)=365.574 | | E(IMPR)=79.705 E(VDW )=16.132 E(CDIH)=35.931 E(NOE )=13.860 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1559.277 E(kin)=796.913 temperature=993.866 | | Etotal =762.364 grad(E)=63.256 E(BOND)=274.093 E(ANGL)=366.252 | | E(IMPR)=62.920 E(VDW )=15.985 E(CDIH)=28.269 E(NOE )=14.845 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1577.907 E(kin)=809.327 temperature=1009.347 | | Etotal =768.580 grad(E)=65.023 E(BOND)=224.528 E(ANGL)=388.126 | | E(IMPR)=86.130 E(VDW )=15.952 E(CDIH)=26.975 E(NOE )=26.869 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1576.128 E(kin)=847.719 temperature=1057.229 | | Etotal =728.408 grad(E)=64.455 E(BOND)=262.724 E(ANGL)=333.067 | | E(IMPR)=67.582 E(VDW )=15.760 E(CDIH)=33.957 E(NOE )=15.317 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1596.167 E(kin)=800.682 temperature=998.567 | | Etotal =795.485 grad(E)=66.219 E(BOND)=254.970 E(ANGL)=384.802 | | E(IMPR)=89.093 E(VDW )=15.341 E(CDIH)=32.608 E(NOE )=18.671 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1572.233 E(kin)=800.250 temperature=998.027 | | Etotal =771.983 grad(E)=66.065 E(BOND)=285.633 E(ANGL)=342.282 | | E(IMPR)=82.318 E(VDW )=16.683 E(CDIH)=21.566 E(NOE )=23.501 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1588.057 E(kin)=794.362 temperature=990.684 | | Etotal =793.695 grad(E)=68.067 E(BOND)=301.374 E(ANGL)=340.871 | | E(IMPR)=72.530 E(VDW )=17.728 E(CDIH)=29.505 E(NOE )=31.688 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1569.481 E(kin)=768.652 temperature=958.621 | | Etotal =800.829 grad(E)=64.754 E(BOND)=249.691 E(ANGL)=389.727 | | E(IMPR)=85.029 E(VDW )=16.858 E(CDIH)=26.049 E(NOE )=33.475 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1568.257 E(kin)=814.478 temperature=1015.772 | | Etotal =753.779 grad(E)=62.896 E(BOND)=230.206 E(ANGL)=359.001 | | E(IMPR)=88.032 E(VDW )=15.369 E(CDIH)=40.629 E(NOE )=20.542 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1595.634 E(kin)=780.470 temperature=973.359 | | Etotal =815.164 grad(E)=68.508 E(BOND)=299.310 E(ANGL)=358.656 | | E(IMPR)=93.243 E(VDW )=14.210 E(CDIH)=33.759 E(NOE )=15.986 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1603.712 E(kin)=799.916 temperature=997.610 | | Etotal =803.796 grad(E)=68.098 E(BOND)=255.379 E(ANGL)=402.957 | | E(IMPR)=74.614 E(VDW )=13.184 E(CDIH)=33.952 E(NOE )=23.710 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1594.765 E(kin)=811.994 temperature=1012.674 | | Etotal =782.771 grad(E)=67.031 E(BOND)=278.291 E(ANGL)=355.586 | | E(IMPR)=83.438 E(VDW )=14.193 E(CDIH)=32.406 E(NOE )=18.857 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1584.733 E(kin)=818.208 temperature=1020.424 | | Etotal =766.524 grad(E)=65.762 E(BOND)=253.587 E(ANGL)=358.606 | | E(IMPR)=78.613 E(VDW )=15.068 E(CDIH)=40.808 E(NOE )=19.841 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1622.366 E(kin)=790.003 temperature=985.248 | | Etotal =832.363 grad(E)=65.936 E(BOND)=255.503 E(ANGL)=398.760 | | E(IMPR)=76.285 E(VDW )=16.760 E(CDIH)=46.341 E(NOE )=38.714 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1663.744 E(kin)=793.527 temperature=989.644 | | Etotal =870.216 grad(E)=69.044 E(BOND)=290.700 E(ANGL)=403.280 | | E(IMPR)=82.673 E(VDW )=17.778 E(CDIH)=45.453 E(NOE )=30.331 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1623.891 E(kin)=841.291 temperature=1049.211 | | Etotal =782.600 grad(E)=67.296 E(BOND)=268.857 E(ANGL)=342.744 | | E(IMPR)=96.411 E(VDW )=16.294 E(CDIH)=31.987 E(NOE )=26.308 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1606.299 E(kin)=815.591 temperature=1017.159 | | Etotal =790.708 grad(E)=63.162 E(BOND)=255.505 E(ANGL)=391.135 | | E(IMPR)=69.789 E(VDW )=16.932 E(CDIH)=34.426 E(NOE )=22.922 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1611.964 E(kin)=815.474 temperature=1017.014 | | Etotal =796.490 grad(E)=67.063 E(BOND)=240.627 E(ANGL)=405.464 | | E(IMPR)=68.974 E(VDW )=17.779 E(CDIH)=38.224 E(NOE )=25.423 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1598.565 E(kin)=809.137 temperature=1009.111 | | Etotal =789.428 grad(E)=64.933 E(BOND)=279.022 E(ANGL)=376.651 | | E(IMPR)=57.954 E(VDW )=15.826 E(CDIH)=35.429 E(NOE )=24.546 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1589.416 E(kin)=834.231 temperature=1040.406 | | Etotal =755.185 grad(E)=66.408 E(BOND)=261.406 E(ANGL)=354.464 | | E(IMPR)=73.280 E(VDW )=16.814 E(CDIH)=31.943 E(NOE )=17.278 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1604.590 E(kin)=784.653 temperature=978.576 | | Etotal =819.937 grad(E)=69.726 E(BOND)=283.049 E(ANGL)=381.344 | | E(IMPR)=78.860 E(VDW )=19.244 E(CDIH)=32.764 E(NOE )=24.676 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1619.523 E(kin)=761.092 temperature=949.192 | | Etotal =858.431 grad(E)=68.012 E(BOND)=287.916 E(ANGL)=399.856 | | E(IMPR)=78.629 E(VDW )=20.967 E(CDIH)=45.197 E(NOE )=25.866 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1597.342 E(kin)=834.345 temperature=1040.549 | | Etotal =762.997 grad(E)=63.690 E(BOND)=223.498 E(ANGL)=373.137 | | E(IMPR)=84.763 E(VDW )=21.997 E(CDIH)=42.124 E(NOE )=17.479 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1620.730 E(kin)=793.825 temperature=990.015 | | Etotal =826.905 grad(E)=70.756 E(BOND)=303.146 E(ANGL)=347.553 | | E(IMPR)=93.208 E(VDW )=20.329 E(CDIH)=42.682 E(NOE )=19.986 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1619.801 E(kin)=786.191 temperature=980.494 | | Etotal =833.610 grad(E)=68.475 E(BOND)=315.057 E(ANGL)=357.527 | | E(IMPR)=77.807 E(VDW )=20.641 E(CDIH)=34.986 E(NOE )=27.593 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1635.852 E(kin)=787.197 temperature=981.749 | | Etotal =848.655 grad(E)=68.725 E(BOND)=304.264 E(ANGL)=367.366 | | E(IMPR)=83.644 E(VDW )=18.960 E(CDIH)=46.820 E(NOE )=27.601 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1605.351 E(kin)=820.000 temperature=1022.658 | | Etotal =785.351 grad(E)=65.028 E(BOND)=254.489 E(ANGL)=359.381 | | E(IMPR)=89.720 E(VDW )=20.184 E(CDIH)=41.612 E(NOE )=19.966 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1622.286 E(kin)=773.907 temperature=965.174 | | Etotal =848.379 grad(E)=70.455 E(BOND)=295.011 E(ANGL)=399.086 | | E(IMPR)=76.051 E(VDW )=20.518 E(CDIH)=41.396 E(NOE )=16.318 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1630.152 E(kin)=811.757 temperature=1012.379 | | Etotal =818.395 grad(E)=65.840 E(BOND)=277.552 E(ANGL)=377.701 | | E(IMPR)=86.431 E(VDW )=20.727 E(CDIH)=38.279 E(NOE )=17.706 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1606.518 E(kin)=790.975 temperature=986.460 | | Etotal =815.543 grad(E)=67.843 E(BOND)=291.072 E(ANGL)=359.174 | | E(IMPR)=89.980 E(VDW )=21.567 E(CDIH)=36.985 E(NOE )=16.764 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1633.484 E(kin)=820.550 temperature=1023.344 | | Etotal =812.935 grad(E)=67.751 E(BOND)=266.938 E(ANGL)=383.404 | | E(IMPR)=73.119 E(VDW )=23.047 E(CDIH)=51.103 E(NOE )=15.324 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1616.217 E(kin)=783.793 temperature=977.504 | | Etotal =832.424 grad(E)=70.236 E(BOND)=313.969 E(ANGL)=361.486 | | E(IMPR)=68.557 E(VDW )=24.128 E(CDIH)=37.929 E(NOE )=26.355 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1621.385 E(kin)=776.897 temperature=968.902 | | Etotal =844.488 grad(E)=68.723 E(BOND)=269.039 E(ANGL)=380.793 | | E(IMPR)=98.003 E(VDW )=25.085 E(CDIH)=44.221 E(NOE )=27.347 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1641.148 E(kin)=812.758 temperature=1013.626 | | Etotal =828.390 grad(E)=66.092 E(BOND)=302.726 E(ANGL)=375.271 | | E(IMPR)=69.921 E(VDW )=27.166 E(CDIH)=34.117 E(NOE )=19.189 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1618.784 E(kin)=810.078 temperature=1010.285 | | Etotal =808.706 grad(E)=69.313 E(BOND)=313.223 E(ANGL)=335.584 | | E(IMPR)=81.611 E(VDW )=26.776 E(CDIH)=29.979 E(NOE )=21.532 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1582.145 E(kin)=824.011 temperature=1027.661 | | Etotal =758.134 grad(E)=65.398 E(BOND)=241.124 E(ANGL)=376.772 | | E(IMPR)=67.497 E(VDW )=25.645 E(CDIH)=29.027 E(NOE )=18.068 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1636.436 E(kin)=810.478 temperature=1010.783 | | Etotal =825.958 grad(E)=66.605 E(BOND)=267.091 E(ANGL)=397.352 | | E(IMPR)=82.396 E(VDW )=25.059 E(CDIH)=32.766 E(NOE )=21.293 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1633.426 E(kin)=787.585 temperature=982.233 | | Etotal =845.841 grad(E)=68.584 E(BOND)=291.405 E(ANGL)=384.120 | | E(IMPR)=95.572 E(VDW )=24.245 E(CDIH)=30.406 E(NOE )=20.092 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1657.014 E(kin)=858.974 temperature=1071.265 | | Etotal =798.040 grad(E)=66.967 E(BOND)=292.094 E(ANGL)=349.102 | | E(IMPR)=69.786 E(VDW )=24.797 E(CDIH)=39.555 E(NOE )=22.706 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1645.938 E(kin)=778.710 temperature=971.164 | | Etotal =867.228 grad(E)=72.511 E(BOND)=312.733 E(ANGL)=391.746 | | E(IMPR)=79.498 E(VDW )=25.801 E(CDIH)=40.121 E(NOE )=17.330 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1648.121 E(kin)=830.530 temperature=1035.792 | | Etotal =817.591 grad(E)=68.549 E(BOND)=245.347 E(ANGL)=388.301 | | E(IMPR)=94.625 E(VDW )=23.622 E(CDIH)=46.399 E(NOE )=19.298 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1625.515 E(kin)=793.180 temperature=989.210 | | Etotal =832.335 grad(E)=71.813 E(BOND)=299.235 E(ANGL)=399.540 | | E(IMPR)=63.061 E(VDW )=23.922 E(CDIH)=33.431 E(NOE )=13.145 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1609.012 E(kin)=782.752 temperature=976.205 | | Etotal =826.260 grad(E)=70.667 E(BOND)=291.128 E(ANGL)=389.144 | | E(IMPR)=76.510 E(VDW )=23.987 E(CDIH)=31.232 E(NOE )=14.259 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1613.329 E(kin)=848.829 temperature=1058.612 | | Etotal =764.500 grad(E)=66.003 E(BOND)=263.904 E(ANGL)=351.763 | | E(IMPR)=73.522 E(VDW )=24.587 E(CDIH)=29.276 E(NOE )=21.447 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1617.333 E(kin)=804.969 temperature=1003.913 | | Etotal =812.364 grad(E)=66.565 E(BOND)=280.845 E(ANGL)=365.983 | | E(IMPR)=85.818 E(VDW )=26.791 E(CDIH)=31.537 E(NOE )=21.389 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1620.043 E(kin)=795.879 temperature=992.577 | | Etotal =824.164 grad(E)=69.408 E(BOND)=304.628 E(ANGL)=356.993 | | E(IMPR)=86.549 E(VDW )=25.725 E(CDIH)=40.143 E(NOE )=10.126 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1623.945 E(kin)=798.598 temperature=995.967 | | Etotal =825.348 grad(E)=67.529 E(BOND)=286.632 E(ANGL)=377.571 | | E(IMPR)=72.624 E(VDW )=24.975 E(CDIH)=47.682 E(NOE )=15.864 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1641.579 E(kin)=786.248 temperature=980.565 | | Etotal =855.331 grad(E)=70.530 E(BOND)=309.554 E(ANGL)=385.684 | | E(IMPR)=79.904 E(VDW )=25.147 E(CDIH)=31.632 E(NOE )=23.411 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1637.799 E(kin)=836.147 temperature=1042.796 | | Etotal =801.652 grad(E)=67.496 E(BOND)=276.211 E(ANGL)=382.308 | | E(IMPR)=67.945 E(VDW )=24.622 E(CDIH)=32.505 E(NOE )=18.061 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1648.184 E(kin)=824.324 temperature=1028.051 | | Etotal =823.860 grad(E)=66.921 E(BOND)=279.000 E(ANGL)=367.302 | | E(IMPR)=94.335 E(VDW )=22.319 E(CDIH)=38.218 E(NOE )=22.686 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1633.735 E(kin)=845.919 temperature=1054.984 | | Etotal =787.816 grad(E)=65.926 E(BOND)=266.585 E(ANGL)=361.665 | | E(IMPR)=70.535 E(VDW )=19.828 E(CDIH)=43.119 E(NOE )=26.084 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1625.893 E(kin)=807.100 temperature=1006.571 | | Etotal =818.793 grad(E)=68.329 E(BOND)=272.880 E(ANGL)=380.615 | | E(IMPR)=85.431 E(VDW )=20.786 E(CDIH)=35.506 E(NOE )=23.575 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1639.241 E(kin)=800.076 temperature=997.811 | | Etotal =839.165 grad(E)=67.130 E(BOND)=264.415 E(ANGL)=386.552 | | E(IMPR)=88.270 E(VDW )=19.530 E(CDIH)=51.484 E(NOE )=28.914 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1649.114 E(kin)=802.585 temperature=1000.940 | | Etotal =846.529 grad(E)=65.950 E(BOND)=266.753 E(ANGL)=409.949 | | E(IMPR)=91.515 E(VDW )=17.575 E(CDIH)=45.773 E(NOE )=14.964 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1642.891 E(kin)=824.809 temperature=1028.656 | | Etotal =818.082 grad(E)=64.507 E(BOND)=229.880 E(ANGL)=415.779 | | E(IMPR)=87.498 E(VDW )=17.148 E(CDIH)=49.505 E(NOE )=18.272 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1643.264 E(kin)=782.353 temperature=975.707 | | Etotal =860.911 grad(E)=68.899 E(BOND)=296.243 E(ANGL)=391.062 | | E(IMPR)=85.453 E(VDW )=18.108 E(CDIH)=46.535 E(NOE )=23.510 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1613.384 E(kin)=800.773 temperature=998.680 | | Etotal =812.610 grad(E)=68.381 E(BOND)=288.323 E(ANGL)=365.492 | | E(IMPR)=78.319 E(VDW )=19.161 E(CDIH)=33.729 E(NOE )=27.587 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1636.182 E(kin)=794.376 temperature=990.702 | | Etotal =841.806 grad(E)=68.049 E(BOND)=267.750 E(ANGL)=423.016 | | E(IMPR)=80.920 E(VDW )=21.983 E(CDIH)=34.318 E(NOE )=13.820 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1651.788 E(kin)=817.182 temperature=1019.144 | | Etotal =834.606 grad(E)=65.914 E(BOND)=257.159 E(ANGL)=407.023 | | E(IMPR)=88.135 E(VDW )=20.683 E(CDIH)=28.941 E(NOE )=32.665 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1630.739 E(kin)=791.024 temperature=986.521 | | Etotal =839.715 grad(E)=67.679 E(BOND)=302.034 E(ANGL)=390.422 | | E(IMPR)=79.501 E(VDW )=19.997 E(CDIH)=34.764 E(NOE )=12.997 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1610.404 E(kin)=797.835 temperature=995.016 | | Etotal =812.569 grad(E)=68.382 E(BOND)=292.857 E(ANGL)=344.921 | | E(IMPR)=89.201 E(VDW )=20.540 E(CDIH)=49.404 E(NOE )=15.646 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1629.763 E(kin)=776.926 temperature=968.940 | | Etotal =852.837 grad(E)=69.465 E(BOND)=284.920 E(ANGL)=399.707 | | E(IMPR)=80.094 E(VDW )=19.607 E(CDIH)=36.654 E(NOE )=31.854 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1636.700 E(kin)=799.134 temperature=996.636 | | Etotal =837.566 grad(E)=67.018 E(BOND)=250.185 E(ANGL)=412.990 | | E(IMPR)=99.416 E(VDW )=18.355 E(CDIH)=32.009 E(NOE )=24.611 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1639.697 E(kin)=776.389 temperature=968.269 | | Etotal =863.309 grad(E)=69.738 E(BOND)=319.504 E(ANGL)=390.093 | | E(IMPR)=72.417 E(VDW )=17.566 E(CDIH)=36.271 E(NOE )=27.457 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1629.050 E(kin)=825.137 temperature=1029.065 | | Etotal =803.913 grad(E)=64.482 E(BOND)=281.965 E(ANGL)=364.384 | | E(IMPR)=87.617 E(VDW )=16.372 E(CDIH)=32.904 E(NOE )=20.671 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1624.721 E(kin)=816.571 temperature=1018.383 | | Etotal =808.149 grad(E)=65.579 E(BOND)=259.317 E(ANGL)=380.279 | | E(IMPR)=86.036 E(VDW )=16.182 E(CDIH)=52.097 E(NOE )=14.237 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1623.125 E(kin)=787.723 temperature=982.404 | | Etotal =835.402 grad(E)=67.260 E(BOND)=288.803 E(ANGL)=385.674 | | E(IMPR)=76.671 E(VDW )=17.269 E(CDIH)=43.405 E(NOE )=23.581 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1596.474 E(kin)=782.788 temperature=976.250 | | Etotal =813.686 grad(E)=69.542 E(BOND)=297.317 E(ANGL)=361.781 | | E(IMPR)=80.190 E(VDW )=16.396 E(CDIH)=37.062 E(NOE )=20.940 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1608.504 E(kin)=794.274 temperature=990.575 | | Etotal =814.230 grad(E)=67.283 E(BOND)=285.240 E(ANGL)=381.764 | | E(IMPR)=77.300 E(VDW )=18.191 E(CDIH)=41.675 E(NOE )=10.060 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1633.499 E(kin)=774.219 temperature=965.563 | | Etotal =859.281 grad(E)=71.563 E(BOND)=325.076 E(ANGL)=379.179 | | E(IMPR)=69.902 E(VDW )=18.750 E(CDIH)=48.554 E(NOE )=17.819 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1626.677 E(kin)=809.151 temperature=1009.128 | | Etotal =817.526 grad(E)=66.045 E(BOND)=278.083 E(ANGL)=381.794 | | E(IMPR)=75.684 E(VDW )=21.499 E(CDIH)=48.089 E(NOE )=12.377 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1641.739 E(kin)=795.749 temperature=992.414 | | Etotal =845.990 grad(E)=67.266 E(BOND)=288.344 E(ANGL)=393.105 | | E(IMPR)=74.357 E(VDW )=23.101 E(CDIH)=42.765 E(NOE )=24.318 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1623.723 E(kin)=811.278 temperature=1011.781 | | Etotal =812.445 grad(E)=70.272 E(BOND)=267.642 E(ANGL)=369.552 | | E(IMPR)=91.307 E(VDW )=23.532 E(CDIH)=45.684 E(NOE )=14.727 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1607.851 E(kin)=796.895 temperature=993.844 | | Etotal =810.956 grad(E)=66.879 E(BOND)=301.284 E(ANGL)=363.953 | | E(IMPR)=62.363 E(VDW )=24.728 E(CDIH)=45.366 E(NOE )=13.261 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1625.974 E(kin)=759.656 temperature=947.401 | | Etotal =866.318 grad(E)=69.706 E(BOND)=273.794 E(ANGL)=419.370 | | E(IMPR)=102.862 E(VDW )=23.547 E(CDIH)=33.437 E(NOE )=13.308 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1608.191 E(kin)=797.960 temperature=995.172 | | Etotal =810.231 grad(E)=66.363 E(BOND)=278.471 E(ANGL)=385.420 | | E(IMPR)=75.798 E(VDW )=22.947 E(CDIH)=35.420 E(NOE )=12.176 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1622.100 E(kin)=799.222 temperature=996.745 | | Etotal =822.878 grad(E)=69.316 E(BOND)=301.375 E(ANGL)=369.221 | | E(IMPR)=77.952 E(VDW )=20.066 E(CDIH)=38.692 E(NOE )=15.573 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1588.449 E(kin)=819.250 temperature=1021.723 | | Etotal =769.199 grad(E)=67.810 E(BOND)=259.628 E(ANGL)=352.021 | | E(IMPR)=92.658 E(VDW )=19.113 E(CDIH)=36.753 E(NOE )=9.026 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1645.382 E(kin)=823.460 temperature=1026.974 | | Etotal =821.922 grad(E)=68.285 E(BOND)=284.012 E(ANGL)=376.218 | | E(IMPR)=85.675 E(VDW )=20.076 E(CDIH)=36.904 E(NOE )=19.037 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1626.122 E(kin)=846.144 temperature=1055.263 | | Etotal =779.979 grad(E)=66.353 E(BOND)=265.148 E(ANGL)=371.298 | | E(IMPR)=78.847 E(VDW )=18.350 E(CDIH)=25.172 E(NOE )=21.164 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1611.317 E(kin)=794.110 temperature=990.370 | | Etotal =817.208 grad(E)=67.347 E(BOND)=267.805 E(ANGL)=397.525 | | E(IMPR)=89.534 E(VDW )=18.086 E(CDIH)=32.323 E(NOE )=11.935 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1608.061 E(kin)=775.703 temperature=967.414 | | Etotal =832.358 grad(E)=71.180 E(BOND)=293.684 E(ANGL)=393.638 | | E(IMPR)=75.656 E(VDW )=18.678 E(CDIH)=34.685 E(NOE )=16.016 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1608.945 E(kin)=798.998 temperature=996.466 | | Etotal =809.947 grad(E)=69.657 E(BOND)=272.473 E(ANGL)=376.293 | | E(IMPR)=71.458 E(VDW )=19.013 E(CDIH)=45.375 E(NOE )=25.336 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1642.381 E(kin)=810.229 temperature=1010.473 | | Etotal =832.152 grad(E)=69.247 E(BOND)=308.753 E(ANGL)=369.520 | | E(IMPR)=58.210 E(VDW )=18.222 E(CDIH)=52.498 E(NOE )=24.948 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1649.219 E(kin)=823.425 temperature=1026.930 | | Etotal =825.795 grad(E)=69.532 E(BOND)=291.586 E(ANGL)=372.692 | | E(IMPR)=66.577 E(VDW )=18.878 E(CDIH)=60.636 E(NOE )=15.427 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1640.588 E(kin)=820.042 temperature=1022.711 | | Etotal =820.546 grad(E)=69.583 E(BOND)=301.889 E(ANGL)=344.367 | | E(IMPR)=93.048 E(VDW )=18.904 E(CDIH)=50.338 E(NOE )=11.999 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1644.522 E(kin)=772.544 temperature=963.475 | | Etotal =871.978 grad(E)=71.236 E(BOND)=302.059 E(ANGL)=405.124 | | E(IMPR)=79.957 E(VDW )=19.807 E(CDIH)=47.116 E(NOE )=17.915 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1636.512 E(kin)=795.957 temperature=992.674 | | Etotal =840.555 grad(E)=67.649 E(BOND)=258.664 E(ANGL)=410.520 | | E(IMPR)=87.875 E(VDW )=19.870 E(CDIH)=43.956 E(NOE )=19.671 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1638.275 E(kin)=828.266 temperature=1032.967 | | Etotal =810.009 grad(E)=66.947 E(BOND)=270.026 E(ANGL)=367.178 | | E(IMPR)=89.335 E(VDW )=18.384 E(CDIH)=38.049 E(NOE )=27.037 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1614.625 E(kin)=794.114 temperature=990.376 | | Etotal =820.511 grad(E)=69.224 E(BOND)=298.700 E(ANGL)=371.220 | | E(IMPR)=77.655 E(VDW )=18.798 E(CDIH)=37.554 E(NOE )=16.584 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1609.302 E(kin)=846.766 temperature=1056.040 | | Etotal =762.535 grad(E)=65.207 E(BOND)=236.923 E(ANGL)=388.476 | | E(IMPR)=73.559 E(VDW )=18.065 E(CDIH)=29.810 E(NOE )=15.704 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1600.446 E(kin)=741.481 temperature=924.734 | | Etotal =858.965 grad(E)=69.996 E(BOND)=294.050 E(ANGL)=416.162 | | E(IMPR)=84.347 E(VDW )=17.357 E(CDIH)=33.791 E(NOE )=13.258 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1642.959 E(kin)=777.556 temperature=969.724 | | Etotal =865.404 grad(E)=71.528 E(BOND)=277.802 E(ANGL)=414.345 | | E(IMPR)=107.844 E(VDW )=17.025 E(CDIH)=29.658 E(NOE )=18.731 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1626.087 E(kin)=791.176 temperature=986.711 | | Etotal =834.911 grad(E)=70.303 E(BOND)=309.293 E(ANGL)=391.308 | | E(IMPR)=74.965 E(VDW )=15.138 E(CDIH)=25.687 E(NOE )=18.520 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1598.461 E(kin)=786.434 temperature=980.797 | | Etotal =812.027 grad(E)=68.166 E(BOND)=305.184 E(ANGL)=373.569 | | E(IMPR)=79.289 E(VDW )=14.506 E(CDIH)=28.127 E(NOE )=11.353 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1630.321 E(kin)=777.415 temperature=969.549 | | Etotal =852.906 grad(E)=72.531 E(BOND)=322.351 E(ANGL)=388.653 | | E(IMPR)=74.218 E(VDW )=14.091 E(CDIH)=37.696 E(NOE )=15.896 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1636.628 E(kin)=777.493 temperature=969.647 | | Etotal =859.135 grad(E)=70.044 E(BOND)=282.669 E(ANGL)=416.148 | | E(IMPR)=95.288 E(VDW )=14.136 E(CDIH)=37.162 E(NOE )=13.731 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1605.305 E(kin)=806.880 temperature=1006.296 | | Etotal =798.425 grad(E)=67.891 E(BOND)=288.931 E(ANGL)=360.690 | | E(IMPR)=82.073 E(VDW )=14.946 E(CDIH)=35.956 E(NOE )=15.828 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1602.981 E(kin)=832.813 temperature=1038.638 | | Etotal =770.168 grad(E)=66.977 E(BOND)=288.326 E(ANGL)=345.620 | | E(IMPR)=77.120 E(VDW )=14.602 E(CDIH)=30.338 E(NOE )=14.161 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1618.491 E(kin)=803.627 temperature=1002.240 | | Etotal =814.864 grad(E)=67.931 E(BOND)=291.156 E(ANGL)=365.771 | | E(IMPR)=91.403 E(VDW )=13.206 E(CDIH)=39.049 E(NOE )=14.279 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1617.607 E(kin)=812.955 temperature=1013.872 | | Etotal =804.652 grad(E)=66.163 E(BOND)=255.379 E(ANGL)=405.099 | | E(IMPR)=89.218 E(VDW )=13.283 E(CDIH)=26.071 E(NOE )=15.602 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1605.147 E(kin)=776.058 temperature=967.857 | | Etotal =829.089 grad(E)=70.004 E(BOND)=285.841 E(ANGL)=390.916 | | E(IMPR)=84.469 E(VDW )=11.660 E(CDIH)=35.021 E(NOE )=21.181 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1597.062 E(kin)=830.563 temperature=1035.832 | | Etotal =766.499 grad(E)=65.859 E(BOND)=257.743 E(ANGL)=379.412 | | E(IMPR)=69.169 E(VDW )=13.141 E(CDIH)=33.087 E(NOE )=13.946 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1611.565 E(kin)=793.716 temperature=989.879 | | Etotal =817.849 grad(E)=70.583 E(BOND)=322.968 E(ANGL)=352.139 | | E(IMPR)=75.036 E(VDW )=13.704 E(CDIH)=40.330 E(NOE )=13.671 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1615.494 E(kin)=822.044 temperature=1025.208 | | Etotal =793.449 grad(E)=67.661 E(BOND)=270.649 E(ANGL)=367.728 | | E(IMPR)=93.483 E(VDW )=14.691 E(CDIH)=31.705 E(NOE )=15.193 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1612.975 E(kin)=798.354 temperature=995.663 | | Etotal =814.621 grad(E)=70.145 E(BOND)=292.415 E(ANGL)=372.493 | | E(IMPR)=80.244 E(VDW )=16.082 E(CDIH)=39.133 E(NOE )=14.255 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1603.761 E(kin)=828.313 temperature=1033.026 | | Etotal =775.448 grad(E)=67.458 E(BOND)=281.987 E(ANGL)=344.532 | | E(IMPR)=85.573 E(VDW )=16.995 E(CDIH)=28.916 E(NOE )=17.445 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1615.806 E(kin)=800.931 temperature=998.877 | | Etotal =814.876 grad(E)=68.543 E(BOND)=282.601 E(ANGL)=383.230 | | E(IMPR)=81.688 E(VDW )=17.643 E(CDIH)=25.225 E(NOE )=24.489 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1605.288 E(kin)=777.827 temperature=970.063 | | Etotal =827.460 grad(E)=68.457 E(BOND)=276.846 E(ANGL)=405.637 | | E(IMPR)=81.935 E(VDW )=15.782 E(CDIH)=25.223 E(NOE )=22.037 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1602.544 E(kin)=838.679 temperature=1045.954 | | Etotal =763.864 grad(E)=67.231 E(BOND)=264.116 E(ANGL)=356.430 | | E(IMPR)=68.278 E(VDW )=15.800 E(CDIH)=26.979 E(NOE )=32.262 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1604.850 E(kin)=811.451 temperature=1011.997 | | Etotal =793.399 grad(E)=68.654 E(BOND)=292.017 E(ANGL)=370.777 | | E(IMPR)=75.296 E(VDW )=15.784 E(CDIH)=23.278 E(NOE )=16.247 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1600.777 E(kin)=766.215 temperature=955.581 | | Etotal =834.561 grad(E)=68.438 E(BOND)=302.849 E(ANGL)=380.619 | | E(IMPR)=70.828 E(VDW )=14.595 E(CDIH)=34.052 E(NOE )=31.619 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1626.744 E(kin)=818.079 temperature=1020.262 | | Etotal =808.666 grad(E)=68.303 E(BOND)=273.258 E(ANGL)=377.791 | | E(IMPR)=92.451 E(VDW )=14.832 E(CDIH)=26.236 E(NOE )=24.099 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1634.104 E(kin)=796.153 temperature=992.918 | | Etotal =837.951 grad(E)=70.053 E(BOND)=284.861 E(ANGL)=382.200 | | E(IMPR)=97.389 E(VDW )=15.303 E(CDIH)=31.102 E(NOE )=27.096 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1620.559 E(kin)=794.305 temperature=990.614 | | Etotal =826.253 grad(E)=68.894 E(BOND)=307.617 E(ANGL)=362.515 | | E(IMPR)=83.042 E(VDW )=15.767 E(CDIH)=31.779 E(NOE )=25.534 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1616.789 E(kin)=764.339 temperature=953.241 | | Etotal =852.450 grad(E)=69.832 E(BOND)=327.350 E(ANGL)=386.862 | | E(IMPR)=77.248 E(VDW )=16.639 E(CDIH)=32.005 E(NOE )=12.348 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1631.725 E(kin)=821.282 temperature=1024.257 | | Etotal =810.443 grad(E)=69.215 E(BOND)=298.559 E(ANGL)=356.932 | | E(IMPR)=78.647 E(VDW )=17.486 E(CDIH)=30.312 E(NOE )=28.508 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1607.113 E(kin)=777.353 temperature=969.471 | | Etotal =829.760 grad(E)=68.255 E(BOND)=300.428 E(ANGL)=371.286 | | E(IMPR)=74.928 E(VDW )=20.455 E(CDIH)=35.236 E(NOE )=27.427 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1603.505 E(kin)=788.274 temperature=983.092 | | Etotal =815.231 grad(E)=66.052 E(BOND)=277.516 E(ANGL)=402.869 | | E(IMPR)=59.890 E(VDW )=21.784 E(CDIH)=34.519 E(NOE )=18.651 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1629.940 E(kin)=864.332 temperature=1077.947 | | Etotal =765.609 grad(E)=65.196 E(BOND)=277.620 E(ANGL)=347.015 | | E(IMPR)=75.094 E(VDW )=23.135 E(CDIH)=31.197 E(NOE )=11.547 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1604.422 E(kin)=760.393 temperature=948.320 | | Etotal =844.029 grad(E)=69.182 E(BOND)=285.823 E(ANGL)=386.527 | | E(IMPR)=92.852 E(VDW )=20.166 E(CDIH)=25.369 E(NOE )=33.293 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1607.268 E(kin)=827.839 temperature=1032.435 | | Etotal =779.429 grad(E)=67.065 E(BOND)=271.689 E(ANGL)=375.902 | | E(IMPR)=61.736 E(VDW )=18.852 E(CDIH)=23.273 E(NOE )=27.977 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1607.486 E(kin)=773.510 temperature=964.679 | | Etotal =833.975 grad(E)=69.235 E(BOND)=292.253 E(ANGL)=411.123 | | E(IMPR)=66.550 E(VDW )=19.330 E(CDIH)=26.844 E(NOE )=17.875 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1602.854 E(kin)=761.284 temperature=949.431 | | Etotal =841.570 grad(E)=69.269 E(BOND)=299.663 E(ANGL)=370.990 | | E(IMPR)=91.031 E(VDW )=21.291 E(CDIH)=38.001 E(NOE )=20.594 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1624.501 E(kin)=799.188 temperature=996.703 | | Etotal =825.313 grad(E)=66.819 E(BOND)=288.701 E(ANGL)=373.062 | | E(IMPR)=67.940 E(VDW )=23.126 E(CDIH)=41.604 E(NOE )=30.880 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1629.128 E(kin)=807.938 temperature=1007.615 | | Etotal =821.190 grad(E)=69.100 E(BOND)=288.317 E(ANGL)=382.833 | | E(IMPR)=64.303 E(VDW )=24.356 E(CDIH)=33.050 E(NOE )=28.331 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1639.614 E(kin)=816.491 temperature=1018.282 | | Etotal =823.124 grad(E)=67.650 E(BOND)=279.270 E(ANGL)=400.162 | | E(IMPR)=65.341 E(VDW )=23.338 E(CDIH)=30.470 E(NOE )=24.542 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1642.533 E(kin)=816.575 temperature=1018.388 | | Etotal =825.958 grad(E)=66.548 E(BOND)=279.385 E(ANGL)=389.516 | | E(IMPR)=74.808 E(VDW )=24.668 E(CDIH)=30.182 E(NOE )=27.399 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1630.996 E(kin)=808.811 temperature=1008.704 | | Etotal =822.185 grad(E)=69.372 E(BOND)=297.821 E(ANGL)=358.303 | | E(IMPR)=88.708 E(VDW )=24.412 E(CDIH)=27.021 E(NOE )=25.920 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1625.399 E(kin)=830.973 temperature=1036.343 | | Etotal =794.426 grad(E)=67.118 E(BOND)=259.620 E(ANGL)=393.881 | | E(IMPR)=65.864 E(VDW )=25.233 E(CDIH)=27.426 E(NOE )=22.402 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1627.738 E(kin)=832.823 temperature=1038.651 | | Etotal =794.915 grad(E)=67.409 E(BOND)=303.606 E(ANGL)=357.592 | | E(IMPR)=61.032 E(VDW )=24.193 E(CDIH)=24.890 E(NOE )=23.601 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1621.587 E(kin)=839.703 temperature=1047.231 | | Etotal =781.884 grad(E)=65.745 E(BOND)=256.275 E(ANGL)=381.710 | | E(IMPR)=72.112 E(VDW )=26.034 E(CDIH)=32.578 E(NOE )=13.176 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1654.024 E(kin)=867.060 temperature=1081.349 | | Etotal =786.964 grad(E)=67.053 E(BOND)=245.909 E(ANGL)=377.895 | | E(IMPR)=78.373 E(VDW )=27.335 E(CDIH)=39.557 E(NOE )=17.895 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2847.823 E(kin)=844.413 temperature=1053.106 | | Etotal =2003.409 grad(E)=162.486 E(BOND)=294.978 E(ANGL)=859.016 | | E(IMPR)=775.182 E(VDW )=27.768 E(CDIH)=37.095 E(NOE )=9.372 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1867.137 E(kin)=855.982 temperature=1067.534 | | Etotal =1011.154 grad(E)=110.847 E(BOND)=308.981 E(ANGL)=459.265 | | E(IMPR)=163.085 E(VDW )=25.603 E(CDIH)=32.902 E(NOE )=21.318 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1767.888 E(kin)=849.078 temperature=1058.924 | | Etotal =918.810 grad(E)=103.045 E(BOND)=259.595 E(ANGL)=406.548 | | E(IMPR)=179.498 E(VDW )=22.976 E(CDIH)=28.192 E(NOE )=22.002 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1723.126 E(kin)=833.133 temperature=1039.038 | | Etotal =889.992 grad(E)=101.809 E(BOND)=256.369 E(ANGL)=393.758 | | E(IMPR)=169.676 E(VDW )=20.695 E(CDIH)=28.523 E(NOE )=20.971 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1723.745 E(kin)=860.379 temperature=1073.017 | | Etotal =863.367 grad(E)=96.891 E(BOND)=318.807 E(ANGL)=362.288 | | E(IMPR)=112.301 E(VDW )=17.313 E(CDIH)=30.682 E(NOE )=21.976 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1724.687 E(kin)=752.958 temperature=939.048 | | Etotal =971.729 grad(E)=109.692 E(BOND)=299.537 E(ANGL)=429.637 | | E(IMPR)=172.271 E(VDW )=15.962 E(CDIH)=30.142 E(NOE )=24.180 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1712.562 E(kin)=843.426 temperature=1051.875 | | Etotal =869.135 grad(E)=98.002 E(BOND)=265.029 E(ANGL)=414.616 | | E(IMPR)=128.692 E(VDW )=14.704 E(CDIH)=27.254 E(NOE )=18.840 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1750.172 E(kin)=825.852 temperature=1029.957 | | Etotal =924.320 grad(E)=102.546 E(BOND)=277.105 E(ANGL)=443.417 | | E(IMPR)=146.947 E(VDW )=13.973 E(CDIH)=27.224 E(NOE )=15.654 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1741.483 E(kin)=762.993 temperature=951.563 | | Etotal =978.489 grad(E)=109.965 E(BOND)=298.127 E(ANGL)=468.412 | | E(IMPR)=143.931 E(VDW )=14.003 E(CDIH)=32.111 E(NOE )=21.906 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1738.770 E(kin)=768.744 temperature=958.735 | | Etotal =970.026 grad(E)=106.844 E(BOND)=315.320 E(ANGL)=459.296 | | E(IMPR)=130.773 E(VDW )=15.521 E(CDIH)=29.758 E(NOE )=19.358 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1734.450 E(kin)=785.860 temperature=980.082 | | Etotal =948.590 grad(E)=103.303 E(BOND)=315.650 E(ANGL)=406.930 | | E(IMPR)=159.103 E(VDW )=14.429 E(CDIH)=34.737 E(NOE )=17.740 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1741.253 E(kin)=777.740 temperature=969.954 | | Etotal =963.513 grad(E)=110.039 E(BOND)=272.944 E(ANGL)=481.638 | | E(IMPR)=142.443 E(VDW )=14.805 E(CDIH)=32.152 E(NOE )=19.531 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1733.893 E(kin)=739.520 temperature=922.288 | | Etotal =994.373 grad(E)=108.815 E(BOND)=310.742 E(ANGL)=459.746 | | E(IMPR)=156.068 E(VDW )=16.247 E(CDIH)=34.406 E(NOE )=17.165 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1737.968 E(kin)=821.374 temperature=1024.372 | | Etotal =916.594 grad(E)=104.614 E(BOND)=313.202 E(ANGL)=387.351 | | E(IMPR)=144.262 E(VDW )=17.319 E(CDIH)=36.781 E(NOE )=17.679 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1734.296 E(kin)=808.077 temperature=1007.789 | | Etotal =926.219 grad(E)=103.394 E(BOND)=291.410 E(ANGL)=447.831 | | E(IMPR)=122.216 E(VDW )=17.457 E(CDIH)=29.686 E(NOE )=17.620 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1720.583 E(kin)=807.941 temperature=1007.619 | | Etotal =912.642 grad(E)=99.042 E(BOND)=302.585 E(ANGL)=413.701 | | E(IMPR)=125.676 E(VDW )=18.855 E(CDIH)=32.372 E(NOE )=19.454 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1744.286 E(kin)=833.021 temperature=1038.898 | | Etotal =911.265 grad(E)=103.453 E(BOND)=317.111 E(ANGL)=383.507 | | E(IMPR)=142.174 E(VDW )=18.939 E(CDIH)=32.919 E(NOE )=16.614 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1722.731 E(kin)=807.489 temperature=1007.056 | | Etotal =915.242 grad(E)=104.147 E(BOND)=295.747 E(ANGL)=411.121 | | E(IMPR)=143.154 E(VDW )=17.954 E(CDIH)=27.258 E(NOE )=20.008 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1735.608 E(kin)=794.428 temperature=990.767 | | Etotal =941.179 grad(E)=107.994 E(BOND)=291.629 E(ANGL)=458.150 | | E(IMPR)=136.087 E(VDW )=17.369 E(CDIH)=24.561 E(NOE )=13.383 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1703.842 E(kin)=789.460 temperature=984.570 | | Etotal =914.383 grad(E)=100.273 E(BOND)=335.410 E(ANGL)=399.335 | | E(IMPR)=123.541 E(VDW )=16.840 E(CDIH)=22.477 E(NOE )=16.779 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1733.784 E(kin)=774.440 temperature=965.838 | | Etotal =959.344 grad(E)=105.370 E(BOND)=336.410 E(ANGL)=443.779 | | E(IMPR)=120.148 E(VDW )=16.864 E(CDIH)=23.218 E(NOE )=18.925 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1724.052 E(kin)=776.900 temperature=968.906 | | Etotal =947.152 grad(E)=103.844 E(BOND)=295.320 E(ANGL)=463.955 | | E(IMPR)=122.445 E(VDW )=16.039 E(CDIH)=31.663 E(NOE )=17.730 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1705.408 E(kin)=808.691 temperature=1008.554 | | Etotal =896.718 grad(E)=99.809 E(BOND)=319.394 E(ANGL)=406.414 | | E(IMPR)=115.918 E(VDW )=15.938 E(CDIH)=30.353 E(NOE )=8.701 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1705.367 E(kin)=798.804 temperature=996.224 | | Etotal =906.563 grad(E)=101.142 E(BOND)=260.220 E(ANGL)=433.128 | | E(IMPR)=145.322 E(VDW )=15.454 E(CDIH)=37.575 E(NOE )=14.865 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1726.800 E(kin)=838.472 temperature=1045.696 | | Etotal =888.328 grad(E)=100.711 E(BOND)=281.032 E(ANGL)=423.709 | | E(IMPR)=117.143 E(VDW )=17.049 E(CDIH)=37.192 E(NOE )=12.203 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1734.121 E(kin)=856.526 temperature=1068.212 | | Etotal =877.595 grad(E)=100.690 E(BOND)=287.820 E(ANGL)=396.228 | | E(IMPR)=122.773 E(VDW )=17.294 E(CDIH)=35.873 E(NOE )=17.608 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1734.831 E(kin)=798.566 temperature=995.927 | | Etotal =936.265 grad(E)=100.748 E(BOND)=272.356 E(ANGL)=423.110 | | E(IMPR)=149.730 E(VDW )=18.204 E(CDIH)=40.560 E(NOE )=32.305 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1764.059 E(kin)=835.335 temperature=1041.783 | | Etotal =928.725 grad(E)=101.678 E(BOND)=277.442 E(ANGL)=444.420 | | E(IMPR)=126.017 E(VDW )=17.532 E(CDIH)=43.854 E(NOE )=19.459 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1739.915 E(kin)=786.698 temperature=981.126 | | Etotal =953.217 grad(E)=99.093 E(BOND)=304.067 E(ANGL)=448.652 | | E(IMPR)=124.880 E(VDW )=16.155 E(CDIH)=34.154 E(NOE )=25.308 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1708.980 E(kin)=789.849 temperature=985.055 | | Etotal =919.132 grad(E)=98.401 E(BOND)=308.613 E(ANGL)=414.365 | | E(IMPR)=129.650 E(VDW )=15.713 E(CDIH)=30.501 E(NOE )=20.290 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1716.819 E(kin)=798.402 temperature=995.723 | | Etotal =918.417 grad(E)=99.197 E(BOND)=286.183 E(ANGL)=432.231 | | E(IMPR)=130.205 E(VDW )=15.833 E(CDIH)=30.256 E(NOE )=23.707 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1720.494 E(kin)=829.442 temperature=1034.435 | | Etotal =891.052 grad(E)=96.239 E(BOND)=297.738 E(ANGL)=438.538 | | E(IMPR)=86.776 E(VDW )=15.504 E(CDIH)=34.706 E(NOE )=17.790 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1717.518 E(kin)=774.901 temperature=966.414 | | Etotal =942.617 grad(E)=100.349 E(BOND)=313.942 E(ANGL)=437.423 | | E(IMPR)=122.348 E(VDW )=15.794 E(CDIH)=34.610 E(NOE )=18.501 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1716.571 E(kin)=796.183 temperature=992.956 | | Etotal =920.388 grad(E)=102.707 E(BOND)=279.002 E(ANGL)=470.578 | | E(IMPR)=107.587 E(VDW )=16.116 E(CDIH)=33.191 E(NOE )=13.914 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1716.538 E(kin)=811.560 temperature=1012.133 | | Etotal =904.978 grad(E)=101.767 E(BOND)=277.231 E(ANGL)=454.637 | | E(IMPR)=106.259 E(VDW )=16.165 E(CDIH)=40.963 E(NOE )=9.723 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1706.544 E(kin)=793.502 temperature=989.612 | | Etotal =913.042 grad(E)=102.625 E(BOND)=281.479 E(ANGL)=446.982 | | E(IMPR)=125.738 E(VDW )=15.727 E(CDIH)=32.844 E(NOE )=10.274 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1716.074 E(kin)=800.947 temperature=998.897 | | Etotal =915.127 grad(E)=101.009 E(BOND)=307.883 E(ANGL)=436.007 | | E(IMPR)=105.823 E(VDW )=16.278 E(CDIH)=32.942 E(NOE )=16.193 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1693.132 E(kin)=801.984 temperature=1000.190 | | Etotal =891.148 grad(E)=96.203 E(BOND)=269.299 E(ANGL)=416.279 | | E(IMPR)=130.721 E(VDW )=16.514 E(CDIH)=34.041 E(NOE )=24.294 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1707.461 E(kin)=805.432 temperature=1004.491 | | Etotal =902.028 grad(E)=97.755 E(BOND)=244.236 E(ANGL)=453.481 | | E(IMPR)=133.327 E(VDW )=18.324 E(CDIH)=37.356 E(NOE )=15.304 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1724.070 E(kin)=798.378 temperature=995.692 | | Etotal =925.693 grad(E)=98.194 E(BOND)=299.014 E(ANGL)=424.522 | | E(IMPR)=123.696 E(VDW )=18.788 E(CDIH)=41.312 E(NOE )=18.361 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1709.164 E(kin)=817.780 temperature=1019.890 | | Etotal =891.384 grad(E)=99.418 E(BOND)=291.345 E(ANGL)=394.840 | | E(IMPR)=131.139 E(VDW )=18.320 E(CDIH)=38.288 E(NOE )=17.452 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1732.420 E(kin)=800.155 temperature=997.909 | | Etotal =932.265 grad(E)=101.507 E(BOND)=293.775 E(ANGL)=449.915 | | E(IMPR)=112.665 E(VDW )=19.532 E(CDIH)=35.587 E(NOE )=20.791 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1740.873 E(kin)=824.067 temperature=1027.730 | | Etotal =916.806 grad(E)=99.305 E(BOND)=291.636 E(ANGL)=432.639 | | E(IMPR)=109.573 E(VDW )=20.686 E(CDIH)=32.284 E(NOE )=29.988 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1716.738 E(kin)=835.766 temperature=1042.321 | | Etotal =880.972 grad(E)=100.089 E(BOND)=298.330 E(ANGL)=395.990 | | E(IMPR)=118.832 E(VDW )=18.279 E(CDIH)=28.985 E(NOE )=20.556 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1719.945 E(kin)=815.571 temperature=1017.135 | | Etotal =904.374 grad(E)=98.591 E(BOND)=285.025 E(ANGL)=446.049 | | E(IMPR)=101.444 E(VDW )=18.283 E(CDIH)=34.175 E(NOE )=19.397 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1729.649 E(kin)=740.934 temperature=924.052 | | Etotal =988.715 grad(E)=102.995 E(BOND)=315.720 E(ANGL)=464.351 | | E(IMPR)=130.879 E(VDW )=17.456 E(CDIH)=31.855 E(NOE )=28.454 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1738.572 E(kin)=778.022 temperature=970.306 | | Etotal =960.549 grad(E)=107.433 E(BOND)=282.420 E(ANGL)=482.652 | | E(IMPR)=126.178 E(VDW )=16.720 E(CDIH)=31.590 E(NOE )=20.989 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1718.694 E(kin)=803.808 temperature=1002.465 | | Etotal =914.886 grad(E)=102.673 E(BOND)=284.652 E(ANGL)=449.014 | | E(IMPR)=118.071 E(VDW )=15.604 E(CDIH)=26.611 E(NOE )=20.934 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1719.378 E(kin)=822.115 temperature=1025.296 | | Etotal =897.263 grad(E)=96.660 E(BOND)=280.130 E(ANGL)=448.557 | | E(IMPR)=99.383 E(VDW )=15.696 E(CDIH)=26.578 E(NOE )=26.920 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1716.627 E(kin)=774.905 temperature=966.419 | | Etotal =941.721 grad(E)=100.027 E(BOND)=322.162 E(ANGL)=440.978 | | E(IMPR)=108.877 E(VDW )=16.554 E(CDIH)=30.375 E(NOE )=22.775 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1728.981 E(kin)=790.034 temperature=985.286 | | Etotal =938.947 grad(E)=99.959 E(BOND)=318.923 E(ANGL)=437.666 | | E(IMPR)=114.818 E(VDW )=17.014 E(CDIH)=31.289 E(NOE )=19.237 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1710.354 E(kin)=810.489 temperature=1010.796 | | Etotal =899.865 grad(E)=97.214 E(BOND)=285.658 E(ANGL)=437.510 | | E(IMPR)=106.197 E(VDW )=16.528 E(CDIH)=23.593 E(NOE )=30.379 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1725.667 E(kin)=839.887 temperature=1047.461 | | Etotal =885.780 grad(E)=98.313 E(BOND)=285.174 E(ANGL)=393.616 | | E(IMPR)=132.644 E(VDW )=18.356 E(CDIH)=26.003 E(NOE )=29.987 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1732.832 E(kin)=787.744 temperature=982.431 | | Etotal =945.088 grad(E)=102.629 E(BOND)=321.163 E(ANGL)=441.547 | | E(IMPR)=102.720 E(VDW )=19.278 E(CDIH)=39.576 E(NOE )=20.802 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1715.392 E(kin)=815.109 temperature=1016.558 | | Etotal =900.283 grad(E)=98.362 E(BOND)=289.398 E(ANGL)=422.883 | | E(IMPR)=115.202 E(VDW )=20.436 E(CDIH)=33.572 E(NOE )=18.792 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1745.975 E(kin)=811.806 temperature=1012.439 | | Etotal =934.169 grad(E)=101.843 E(BOND)=314.063 E(ANGL)=439.768 | | E(IMPR)=111.753 E(VDW )=20.655 E(CDIH)=28.754 E(NOE )=19.176 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1736.148 E(kin)=819.056 temperature=1021.481 | | Etotal =917.092 grad(E)=102.261 E(BOND)=298.987 E(ANGL)=417.135 | | E(IMPR)=115.872 E(VDW )=19.738 E(CDIH)=38.130 E(NOE )=27.230 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1743.013 E(kin)=792.077 temperature=987.835 | | Etotal =950.936 grad(E)=101.314 E(BOND)=315.157 E(ANGL)=429.009 | | E(IMPR)=131.532 E(VDW )=18.675 E(CDIH)=33.867 E(NOE )=22.695 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1721.856 E(kin)=865.641 temperature=1079.580 | | Etotal =856.215 grad(E)=96.083 E(BOND)=271.453 E(ANGL)=421.985 | | E(IMPR)=94.459 E(VDW )=18.313 E(CDIH)=26.021 E(NOE )=23.983 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1732.558 E(kin)=841.305 temperature=1049.228 | | Etotal =891.254 grad(E)=101.004 E(BOND)=294.002 E(ANGL)=429.199 | | E(IMPR)=107.090 E(VDW )=17.606 E(CDIH)=31.043 E(NOE )=12.314 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1724.892 E(kin)=804.018 temperature=1002.726 | | Etotal =920.874 grad(E)=103.478 E(BOND)=265.109 E(ANGL)=435.774 | | E(IMPR)=152.212 E(VDW )=17.557 E(CDIH)=32.808 E(NOE )=17.415 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1719.605 E(kin)=757.806 temperature=945.094 | | Etotal =961.799 grad(E)=101.244 E(BOND)=317.152 E(ANGL)=425.252 | | E(IMPR)=136.410 E(VDW )=17.985 E(CDIH)=36.294 E(NOE )=28.706 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1731.628 E(kin)=803.246 temperature=1001.765 | | Etotal =928.381 grad(E)=100.905 E(BOND)=285.351 E(ANGL)=446.518 | | E(IMPR)=135.409 E(VDW )=18.291 E(CDIH)=33.261 E(NOE )=9.550 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1704.534 E(kin)=872.535 temperature=1088.178 | | Etotal =831.998 grad(E)=95.728 E(BOND)=289.581 E(ANGL)=363.257 | | E(IMPR)=114.357 E(VDW )=17.532 E(CDIH)=31.663 E(NOE )=15.607 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1709.529 E(kin)=771.214 temperature=961.816 | | Etotal =938.315 grad(E)=99.787 E(BOND)=314.816 E(ANGL)=431.746 | | E(IMPR)=118.782 E(VDW )=17.749 E(CDIH)=35.064 E(NOE )=20.159 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1737.395 E(kin)=811.716 temperature=1012.327 | | Etotal =925.679 grad(E)=101.070 E(BOND)=294.349 E(ANGL)=443.372 | | E(IMPR)=110.224 E(VDW )=17.215 E(CDIH)=40.901 E(NOE )=19.617 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1760.041 E(kin)=796.279 temperature=993.075 | | Etotal =963.762 grad(E)=105.100 E(BOND)=308.157 E(ANGL)=445.450 | | E(IMPR)=130.380 E(VDW )=15.883 E(CDIH)=43.439 E(NOE )=20.453 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1723.047 E(kin)=752.687 temperature=938.710 | | Etotal =970.360 grad(E)=106.376 E(BOND)=304.542 E(ANGL)=465.966 | | E(IMPR)=122.693 E(VDW )=15.975 E(CDIH)=39.366 E(NOE )=21.819 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1737.171 E(kin)=834.423 temperature=1040.647 | | Etotal =902.748 grad(E)=103.982 E(BOND)=300.234 E(ANGL)=434.165 | | E(IMPR)=96.024 E(VDW )=16.466 E(CDIH)=38.628 E(NOE )=17.232 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1726.902 E(kin)=832.035 temperature=1037.669 | | Etotal =894.866 grad(E)=103.619 E(BOND)=320.057 E(ANGL)=379.573 | | E(IMPR)=112.792 E(VDW )=15.647 E(CDIH)=41.241 E(NOE )=25.556 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1722.880 E(kin)=789.204 temperature=984.252 | | Etotal =933.676 grad(E)=105.175 E(BOND)=304.431 E(ANGL)=420.476 | | E(IMPR)=133.737 E(VDW )=14.858 E(CDIH)=44.569 E(NOE )=15.604 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1735.263 E(kin)=779.327 temperature=971.934 | | Etotal =955.936 grad(E)=104.803 E(BOND)=335.330 E(ANGL)=411.447 | | E(IMPR)=136.674 E(VDW )=15.128 E(CDIH)=40.568 E(NOE )=16.789 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1719.205 E(kin)=768.635 temperature=958.599 | | Etotal =950.570 grad(E)=106.996 E(BOND)=266.457 E(ANGL)=454.190 | | E(IMPR)=154.172 E(VDW )=15.158 E(CDIH)=40.549 E(NOE )=20.044 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1722.049 E(kin)=788.080 temperature=982.850 | | Etotal =933.969 grad(E)=108.420 E(BOND)=309.390 E(ANGL)=406.861 | | E(IMPR)=145.772 E(VDW )=15.665 E(CDIH)=31.223 E(NOE )=25.059 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1723.098 E(kin)=775.945 temperature=967.715 | | Etotal =947.154 grad(E)=109.054 E(BOND)=288.284 E(ANGL)=463.329 | | E(IMPR)=125.933 E(VDW )=14.513 E(CDIH)=29.703 E(NOE )=25.392 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1714.162 E(kin)=814.367 temperature=1015.633 | | Etotal =899.795 grad(E)=101.258 E(BOND)=276.354 E(ANGL)=430.572 | | E(IMPR)=123.170 E(VDW )=15.067 E(CDIH)=33.887 E(NOE )=20.745 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1707.253 E(kin)=785.883 temperature=980.109 | | Etotal =921.370 grad(E)=104.147 E(BOND)=343.229 E(ANGL)=397.387 | | E(IMPR)=112.509 E(VDW )=14.517 E(CDIH)=35.483 E(NOE )=18.245 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1749.225 E(kin)=785.219 temperature=979.282 | | Etotal =964.006 grad(E)=104.717 E(BOND)=274.253 E(ANGL)=495.969 | | E(IMPR)=121.189 E(VDW )=14.883 E(CDIH)=36.278 E(NOE )=21.434 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1732.001 E(kin)=767.319 temperature=956.958 | | Etotal =964.682 grad(E)=110.418 E(BOND)=306.812 E(ANGL)=440.720 | | E(IMPR)=144.962 E(VDW )=13.594 E(CDIH)=33.011 E(NOE )=25.584 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1710.664 E(kin)=855.567 temperature=1067.016 | | Etotal =855.096 grad(E)=100.916 E(BOND)=253.598 E(ANGL)=422.983 | | E(IMPR)=118.610 E(VDW )=13.841 E(CDIH)=33.487 E(NOE )=12.578 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1693.433 E(kin)=844.272 temperature=1052.929 | | Etotal =849.161 grad(E)=100.985 E(BOND)=258.120 E(ANGL)=398.740 | | E(IMPR)=134.744 E(VDW )=13.826 E(CDIH)=27.239 E(NOE )=16.491 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1731.744 E(kin)=789.794 temperature=984.987 | | Etotal =941.950 grad(E)=106.455 E(BOND)=365.853 E(ANGL)=384.773 | | E(IMPR)=117.147 E(VDW )=14.117 E(CDIH)=36.381 E(NOE )=23.678 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1729.366 E(kin)=791.716 temperature=987.384 | | Etotal =937.650 grad(E)=106.583 E(BOND)=269.369 E(ANGL)=444.385 | | E(IMPR)=144.079 E(VDW )=15.318 E(CDIH)=33.532 E(NOE )=30.966 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1715.369 E(kin)=827.818 temperature=1032.408 | | Etotal =887.551 grad(E)=104.038 E(BOND)=277.482 E(ANGL)=410.268 | | E(IMPR)=132.658 E(VDW )=14.768 E(CDIH)=31.688 E(NOE )=20.687 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1732.265 E(kin)=795.980 temperature=992.702 | | Etotal =936.286 grad(E)=102.244 E(BOND)=255.286 E(ANGL)=470.351 | | E(IMPR)=142.119 E(VDW )=15.515 E(CDIH)=36.899 E(NOE )=16.116 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1711.450 E(kin)=790.031 temperature=985.283 | | Etotal =921.419 grad(E)=98.954 E(BOND)=291.536 E(ANGL)=432.512 | | E(IMPR)=128.076 E(VDW )=14.731 E(CDIH)=35.466 E(NOE )=19.098 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1710.246 E(kin)=793.390 temperature=989.473 | | Etotal =916.855 grad(E)=102.267 E(BOND)=295.345 E(ANGL)=427.958 | | E(IMPR)=126.526 E(VDW )=15.726 E(CDIH)=33.874 E(NOE )=17.427 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1740.920 E(kin)=765.030 temperature=954.103 | | Etotal =975.890 grad(E)=103.583 E(BOND)=312.211 E(ANGL)=455.182 | | E(IMPR)=128.492 E(VDW )=16.868 E(CDIH)=36.897 E(NOE )=26.240 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1736.784 E(kin)=777.800 temperature=970.030 | | Etotal =958.984 grad(E)=106.409 E(BOND)=315.355 E(ANGL)=453.482 | | E(IMPR)=122.095 E(VDW )=18.054 E(CDIH)=33.796 E(NOE )=16.200 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1701.316 E(kin)=838.610 temperature=1045.868 | | Etotal =862.706 grad(E)=99.108 E(BOND)=261.915 E(ANGL)=396.489 | | E(IMPR)=124.324 E(VDW )=18.042 E(CDIH)=33.250 E(NOE )=28.686 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1731.604 E(kin)=783.988 temperature=977.747 | | Etotal =947.616 grad(E)=106.867 E(BOND)=298.963 E(ANGL)=450.449 | | E(IMPR)=131.107 E(VDW )=18.004 E(CDIH)=33.443 E(NOE )=15.650 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1730.464 E(kin)=802.439 temperature=1000.758 | | Etotal =928.024 grad(E)=101.487 E(BOND)=319.081 E(ANGL)=434.736 | | E(IMPR)=105.949 E(VDW )=17.734 E(CDIH)=30.375 E(NOE )=20.149 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1729.457 E(kin)=855.505 temperature=1066.939 | | Etotal =873.952 grad(E)=102.200 E(BOND)=314.752 E(ANGL)=380.229 | | E(IMPR)=103.787 E(VDW )=17.941 E(CDIH)=31.938 E(NOE )=25.306 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1719.213 E(kin)=798.293 temperature=995.587 | | Etotal =920.920 grad(E)=102.567 E(BOND)=295.665 E(ANGL)=444.874 | | E(IMPR)=112.630 E(VDW )=17.532 E(CDIH)=32.642 E(NOE )=17.577 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1741.508 E(kin)=747.633 temperature=932.406 | | Etotal =993.875 grad(E)=108.283 E(BOND)=310.378 E(ANGL)=502.895 | | E(IMPR)=101.687 E(VDW )=16.078 E(CDIH)=34.697 E(NOE )=28.140 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1743.061 E(kin)=854.628 temperature=1065.845 | | Etotal =888.433 grad(E)=102.503 E(BOND)=287.139 E(ANGL)=409.737 | | E(IMPR)=116.350 E(VDW )=16.107 E(CDIH)=39.876 E(NOE )=19.224 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1746.794 E(kin)=838.157 temperature=1045.303 | | Etotal =908.637 grad(E)=102.340 E(BOND)=289.104 E(ANGL)=429.328 | | E(IMPR)=111.653 E(VDW )=17.207 E(CDIH)=43.418 E(NOE )=17.926 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1755.884 E(kin)=754.777 temperature=941.316 | | Etotal =1001.107 grad(E)=108.344 E(BOND)=335.655 E(ANGL)=438.043 | | E(IMPR)=136.622 E(VDW )=17.187 E(CDIH)=49.469 E(NOE )=24.131 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1732.496 E(kin)=823.911 temperature=1027.536 | | Etotal =908.586 grad(E)=103.620 E(BOND)=314.672 E(ANGL)=396.764 | | E(IMPR)=120.559 E(VDW )=15.750 E(CDIH)=38.362 E(NOE )=22.479 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1737.490 E(kin)=818.761 temperature=1021.114 | | Etotal =918.729 grad(E)=104.265 E(BOND)=297.973 E(ANGL)=431.390 | | E(IMPR)=116.059 E(VDW )=16.702 E(CDIH)=41.774 E(NOE )=14.832 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1728.930 E(kin)=789.971 temperature=985.208 | | Etotal =938.959 grad(E)=105.923 E(BOND)=331.681 E(ANGL)=413.845 | | E(IMPR)=121.911 E(VDW )=17.046 E(CDIH)=31.268 E(NOE )=23.208 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1719.068 E(kin)=841.264 temperature=1049.178 | | Etotal =877.804 grad(E)=100.087 E(BOND)=331.524 E(ANGL)=379.694 | | E(IMPR)=94.778 E(VDW )=16.595 E(CDIH)=25.051 E(NOE )=30.163 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1697.861 E(kin)=826.378 temperature=1030.613 | | Etotal =871.483 grad(E)=102.057 E(BOND)=267.578 E(ANGL)=436.317 | | E(IMPR)=110.327 E(VDW )=18.980 E(CDIH)=22.665 E(NOE )=15.617 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1703.430 E(kin)=793.066 temperature=989.067 | | Etotal =910.364 grad(E)=100.643 E(BOND)=314.591 E(ANGL)=414.179 | | E(IMPR)=116.829 E(VDW )=20.227 E(CDIH)=23.643 E(NOE )=20.896 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1734.712 E(kin)=818.404 temperature=1020.668 | | Etotal =916.308 grad(E)=97.827 E(BOND)=337.205 E(ANGL)=381.228 | | E(IMPR)=121.107 E(VDW )=20.925 E(CDIH)=34.805 E(NOE )=21.037 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1722.609 E(kin)=824.608 temperature=1028.406 | | Etotal =898.001 grad(E)=99.282 E(BOND)=289.553 E(ANGL)=428.152 | | E(IMPR)=115.469 E(VDW )=22.449 E(CDIH)=26.858 E(NOE )=15.520 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1734.343 E(kin)=790.882 temperature=986.344 | | Etotal =943.462 grad(E)=103.001 E(BOND)=292.627 E(ANGL)=473.418 | | E(IMPR)=111.842 E(VDW )=22.834 E(CDIH)=21.954 E(NOE )=20.788 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1723.644 E(kin)=791.168 temperature=986.701 | | Etotal =932.476 grad(E)=105.979 E(BOND)=297.684 E(ANGL)=450.939 | | E(IMPR)=121.632 E(VDW )=21.344 E(CDIH)=21.018 E(NOE )=19.857 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1737.322 E(kin)=781.337 temperature=974.440 | | Etotal =955.985 grad(E)=104.388 E(BOND)=323.881 E(ANGL)=450.545 | | E(IMPR)=111.545 E(VDW )=20.826 E(CDIH)=27.551 E(NOE )=21.637 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1740.682 E(kin)=814.176 temperature=1015.395 | | Etotal =926.506 grad(E)=105.363 E(BOND)=292.766 E(ANGL)=404.536 | | E(IMPR)=137.132 E(VDW )=21.526 E(CDIH)=49.357 E(NOE )=21.189 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1723.973 E(kin)=825.675 temperature=1029.737 | | Etotal =898.297 grad(E)=99.318 E(BOND)=281.126 E(ANGL)=431.460 | | E(IMPR)=108.276 E(VDW )=21.434 E(CDIH)=29.966 E(NOE )=26.035 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1740.902 E(kin)=834.418 temperature=1040.640 | | Etotal =906.484 grad(E)=102.242 E(BOND)=332.778 E(ANGL)=403.803 | | E(IMPR)=89.405 E(VDW )=20.839 E(CDIH)=30.548 E(NOE )=29.111 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1727.828 E(kin)=805.574 temperature=1004.668 | | Etotal =922.253 grad(E)=100.905 E(BOND)=309.913 E(ANGL)=414.886 | | E(IMPR)=109.085 E(VDW )=20.022 E(CDIH)=34.443 E(NOE )=33.904 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1750.268 E(kin)=827.347 temperature=1031.822 | | Etotal =922.921 grad(E)=104.332 E(BOND)=284.411 E(ANGL)=431.613 | | E(IMPR)=138.268 E(VDW )=19.459 E(CDIH)=26.308 E(NOE )=22.862 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1735.773 E(kin)=777.340 temperature=969.456 | | Etotal =958.433 grad(E)=101.817 E(BOND)=322.461 E(ANGL)=412.225 | | E(IMPR)=162.341 E(VDW )=18.022 E(CDIH)=24.736 E(NOE )=18.648 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1743.067 E(kin)=837.173 temperature=1044.076 | | Etotal =905.893 grad(E)=103.036 E(BOND)=306.633 E(ANGL)=372.228 | | E(IMPR)=150.608 E(VDW )=17.855 E(CDIH)=26.254 E(NOE )=32.315 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1726.490 E(kin)=793.708 temperature=989.869 | | Etotal =932.782 grad(E)=104.618 E(BOND)=284.013 E(ANGL)=467.462 | | E(IMPR)=110.627 E(VDW )=18.393 E(CDIH)=32.002 E(NOE )=20.285 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1715.702 E(kin)=784.058 temperature=977.834 | | Etotal =931.644 grad(E)=105.431 E(BOND)=314.623 E(ANGL)=433.487 | | E(IMPR)=122.521 E(VDW )=18.024 E(CDIH)=22.732 E(NOE )=20.257 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1705.936 E(kin)=814.159 temperature=1015.374 | | Etotal =891.777 grad(E)=101.339 E(BOND)=280.751 E(ANGL)=446.178 | | E(IMPR)=99.923 E(VDW )=19.123 E(CDIH)=23.813 E(NOE )=21.991 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1729.593 E(kin)=811.925 temperature=1012.587 | | Etotal =917.668 grad(E)=104.999 E(BOND)=326.828 E(ANGL)=426.665 | | E(IMPR)=95.486 E(VDW )=18.972 E(CDIH)=31.215 E(NOE )=18.502 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1736.505 E(kin)=768.822 temperature=958.833 | | Etotal =967.682 grad(E)=107.402 E(BOND)=333.845 E(ANGL)=456.611 | | E(IMPR)=106.069 E(VDW )=18.030 E(CDIH)=25.294 E(NOE )=27.832 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1741.766 E(kin)=767.968 temperature=957.767 | | Etotal =973.798 grad(E)=105.604 E(BOND)=342.010 E(ANGL)=440.249 | | E(IMPR)=109.094 E(VDW )=16.699 E(CDIH)=24.083 E(NOE )=41.664 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1744.140 E(kin)=809.726 temperature=1009.845 | | Etotal =934.414 grad(E)=102.445 E(BOND)=307.211 E(ANGL)=434.852 | | E(IMPR)=122.773 E(VDW )=15.946 E(CDIH)=23.670 E(NOE )=29.962 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1738.974 E(kin)=796.092 temperature=992.842 | | Etotal =942.881 grad(E)=103.776 E(BOND)=287.356 E(ANGL)=462.951 | | E(IMPR)=118.507 E(VDW )=16.612 E(CDIH)=26.627 E(NOE )=30.829 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1730.931 E(kin)=797.023 temperature=994.003 | | Etotal =933.908 grad(E)=106.869 E(BOND)=295.125 E(ANGL)=431.913 | | E(IMPR)=131.854 E(VDW )=16.741 E(CDIH)=34.384 E(NOE )=23.891 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1733.566 E(kin)=824.880 temperature=1028.745 | | Etotal =908.686 grad(E)=103.373 E(BOND)=313.654 E(ANGL)=405.463 | | E(IMPR)=112.324 E(VDW )=15.806 E(CDIH)=30.457 E(NOE )=30.981 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1736.780 E(kin)=784.521 temperature=978.411 | | Etotal =952.259 grad(E)=104.512 E(BOND)=312.683 E(ANGL)=449.197 | | E(IMPR)=122.515 E(VDW )=15.555 E(CDIH)=26.913 E(NOE )=25.396 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1741.794 E(kin)=794.258 temperature=990.555 | | Etotal =947.536 grad(E)=108.795 E(BOND)=283.111 E(ANGL)=469.898 | | E(IMPR)=123.641 E(VDW )=15.603 E(CDIH)=35.537 E(NOE )=19.747 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1742.511 E(kin)=795.178 temperature=991.702 | | Etotal =947.333 grad(E)=105.857 E(BOND)=307.796 E(ANGL)=474.826 | | E(IMPR)=90.990 E(VDW )=15.494 E(CDIH)=37.757 E(NOE )=20.470 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1732.775 E(kin)=833.101 temperature=1038.998 | | Etotal =899.673 grad(E)=104.250 E(BOND)=305.117 E(ANGL)=412.474 | | E(IMPR)=111.632 E(VDW )=14.807 E(CDIH)=32.153 E(NOE )=23.490 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1731.181 E(kin)=859.260 temperature=1071.621 | | Etotal =871.921 grad(E)=100.377 E(BOND)=261.391 E(ANGL)=399.911 | | E(IMPR)=141.420 E(VDW )=14.548 E(CDIH)=33.657 E(NOE )=20.995 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1742.540 E(kin)=771.779 temperature=962.520 | | Etotal =970.760 grad(E)=109.489 E(BOND)=302.620 E(ANGL)=489.725 | | E(IMPR)=104.112 E(VDW )=14.642 E(CDIH)=31.568 E(NOE )=28.094 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1732.776 E(kin)=800.389 temperature=998.201 | | Etotal =932.387 grad(E)=106.807 E(BOND)=295.596 E(ANGL)=431.660 | | E(IMPR)=137.488 E(VDW )=14.237 E(CDIH)=32.407 E(NOE )=20.999 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1742.448 E(kin)=834.646 temperature=1040.924 | | Etotal =907.802 grad(E)=106.336 E(BOND)=313.565 E(ANGL)=409.928 | | E(IMPR)=123.435 E(VDW )=14.261 E(CDIH)=31.333 E(NOE )=15.281 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3010.290 E(kin)=783.962 temperature=977.714 | | Etotal =2226.328 grad(E)=130.333 E(BOND)=319.000 E(ANGL)=442.036 | | E(IMPR)=136.274 E(VDW )=8.982 E(CDIH)=1303.287 E(NOE )=16.749 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1592.430 E(kin)=763.774 temperature=952.537 | | Etotal =828.656 grad(E)=77.485 E(BOND)=161.280 E(ANGL)=417.256 | | E(IMPR)=89.345 E(VDW )=14.112 E(CDIH)=63.449 E(NOE )=83.213 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00267 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1597.283 E(kin)=763.774 temperature=952.537 | | Etotal =833.509 grad(E)=77.487 E(BOND)=161.280 E(ANGL)=417.256 | | E(IMPR)=89.345 E(VDW )=18.966 E(CDIH)=63.449 E(NOE )=83.213 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1577.653 E(kin)=699.734 temperature=872.670 | | Etotal =877.919 grad(E)=80.196 E(BOND)=199.139 E(ANGL)=406.058 | | E(IMPR)=71.801 E(VDW )=14.874 E(CDIH)=92.238 E(NOE )=93.809 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969633 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1582.679 E(kin)=699.734 temperature=872.670 | | Etotal =882.945 grad(E)=80.197 E(BOND)=199.139 E(ANGL)=406.058 | | E(IMPR)=71.801 E(VDW )=19.900 E(CDIH)=92.238 E(NOE )=93.809 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1377.903 E(kin)=687.939 temperature=857.960 | | Etotal =689.964 grad(E)=75.351 E(BOND)=187.630 E(ANGL)=315.157 | | E(IMPR)=91.756 E(VDW )=13.322 E(CDIH)=28.157 E(NOE )=53.942 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00936 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1382.176 E(kin)=687.939 temperature=857.960 | | Etotal =694.237 grad(E)=75.350 E(BOND)=187.630 E(ANGL)=315.157 | | E(IMPR)=91.756 E(VDW )=17.596 E(CDIH)=28.157 E(NOE )=53.942 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1359.869 E(kin)=642.681 temperature=801.517 | | Etotal =717.188 grad(E)=75.435 E(BOND)=199.884 E(ANGL)=307.079 | | E(IMPR)=93.554 E(VDW )=26.842 E(CDIH)=20.997 E(NOE )=68.832 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00190 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1369.006 E(kin)=642.681 temperature=801.517 | | Etotal =726.325 grad(E)=75.443 E(BOND)=199.884 E(ANGL)=307.079 | | E(IMPR)=93.554 E(VDW )=35.980 E(CDIH)=20.997 E(NOE )=68.832 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1302.008 E(kin)=567.280 temperature=707.480 | | Etotal =734.728 grad(E)=81.067 E(BOND)=221.139 E(ANGL)=278.010 | | E(IMPR)=97.350 E(VDW )=40.188 E(CDIH)=18.476 E(NOE )=79.565 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.943307 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1315.624 E(kin)=567.280 temperature=707.480 | | Etotal =748.344 grad(E)=81.071 E(BOND)=221.139 E(ANGL)=278.010 | | E(IMPR)=97.350 E(VDW )=53.804 E(CDIH)=18.476 E(NOE )=79.565 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1223.704 E(kin)=540.557 temperature=674.153 | | Etotal =683.147 grad(E)=74.851 E(BOND)=193.271 E(ANGL)=289.975 | | E(IMPR)=82.989 E(VDW )=20.646 E(CDIH)=17.511 E(NOE )=78.755 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963075 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1229.681 E(kin)=540.557 temperature=674.153 | | Etotal =689.124 grad(E)=74.848 E(BOND)=193.271 E(ANGL)=289.975 | | E(IMPR)=82.989 E(VDW )=26.623 E(CDIH)=17.511 E(NOE )=78.755 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1157.116 E(kin)=533.975 temperature=665.945 | | Etotal =623.141 grad(E)=74.104 E(BOND)=173.081 E(ANGL)=262.695 | | E(IMPR)=69.753 E(VDW )=30.265 E(CDIH)=33.296 E(NOE )=54.051 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02453 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1165.995 E(kin)=533.975 temperature=665.945 | | Etotal =632.020 grad(E)=74.106 E(BOND)=173.081 E(ANGL)=262.695 | | E(IMPR)=69.753 E(VDW )=39.144 E(CDIH)=33.296 E(NOE )=54.051 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1094.668 E(kin)=492.623 temperature=614.372 | | Etotal =602.045 grad(E)=72.445 E(BOND)=169.966 E(ANGL)=254.730 | | E(IMPR)=76.789 E(VDW )=23.142 E(CDIH)=17.414 E(NOE )=60.004 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02395 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1100.466 E(kin)=492.623 temperature=614.372 | | Etotal =607.843 grad(E)=72.458 E(BOND)=169.966 E(ANGL)=254.730 | | E(IMPR)=76.789 E(VDW )=28.940 E(CDIH)=17.414 E(NOE )=60.004 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=993.707 E(kin)=414.082 temperature=516.420 | | Etotal =579.625 grad(E)=69.043 E(BOND)=173.808 E(ANGL)=229.273 | | E(IMPR)=59.670 E(VDW )=26.166 E(CDIH)=40.688 E(NOE )=50.019 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.938945 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=999.643 E(kin)=414.082 temperature=516.420 | | Etotal =585.561 grad(E)=69.061 E(BOND)=173.808 E(ANGL)=229.273 | | E(IMPR)=59.670 E(VDW )=32.102 E(CDIH)=40.688 E(NOE )=50.019 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=914.302 E(kin)=404.445 temperature=504.401 | | Etotal =509.857 grad(E)=64.979 E(BOND)=129.026 E(ANGL)=218.801 | | E(IMPR)=51.957 E(VDW )=24.045 E(CDIH)=32.294 E(NOE )=53.734 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00880 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=919.708 E(kin)=404.445 temperature=504.401 | | Etotal =515.263 grad(E)=64.992 E(BOND)=129.026 E(ANGL)=218.801 | | E(IMPR)=51.957 E(VDW )=29.451 E(CDIH)=32.294 E(NOE )=53.734 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=827.633 E(kin)=364.779 temperature=454.932 | | Etotal =462.854 grad(E)=59.948 E(BOND)=124.049 E(ANGL)=190.002 | | E(IMPR)=55.009 E(VDW )=23.912 E(CDIH)=19.618 E(NOE )=50.263 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01096 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=832.072 E(kin)=364.779 temperature=454.932 | | Etotal =467.293 grad(E)=59.966 E(BOND)=124.049 E(ANGL)=190.002 | | E(IMPR)=55.009 E(VDW )=28.351 E(CDIH)=19.618 E(NOE )=50.263 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=755.048 E(kin)=320.494 temperature=399.702 | | Etotal =434.554 grad(E)=60.069 E(BOND)=121.116 E(ANGL)=168.669 | | E(IMPR)=44.547 E(VDW )=21.190 E(CDIH)=25.951 E(NOE )=53.081 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999256 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=758.633 E(kin)=320.494 temperature=399.702 | | Etotal =438.140 grad(E)=60.070 E(BOND)=121.116 E(ANGL)=168.669 | | E(IMPR)=44.547 E(VDW )=24.776 E(CDIH)=25.951 E(NOE )=53.081 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=669.218 E(kin)=272.480 temperature=339.822 | | Etotal =396.738 grad(E)=57.745 E(BOND)=97.449 E(ANGL)=164.193 | | E(IMPR)=47.660 E(VDW )=21.683 E(CDIH)=9.622 E(NOE )=56.131 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970919 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=671.446 E(kin)=272.480 temperature=339.822 | | Etotal =398.967 grad(E)=57.764 E(BOND)=97.449 E(ANGL)=164.193 | | E(IMPR)=47.660 E(VDW )=23.911 E(CDIH)=9.622 E(NOE )=56.131 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=599.358 E(kin)=231.483 temperature=288.693 | | Etotal =367.875 grad(E)=55.048 E(BOND)=96.607 E(ANGL)=142.325 | | E(IMPR)=34.465 E(VDW )=20.344 E(CDIH)=13.898 E(NOE )=60.235 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962311 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=601.628 E(kin)=231.483 temperature=288.693 | | Etotal =370.144 grad(E)=55.067 E(BOND)=96.607 E(ANGL)=142.325 | | E(IMPR)=34.465 E(VDW )=22.614 E(CDIH)=13.898 E(NOE )=60.235 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=521.104 E(kin)=187.593 temperature=233.955 | | Etotal =333.511 grad(E)=51.828 E(BOND)=84.638 E(ANGL)=128.763 | | E(IMPR)=29.705 E(VDW )=16.089 E(CDIH)=17.684 E(NOE )=56.632 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.935821 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=522.398 E(kin)=187.593 temperature=233.955 | | Etotal =334.805 grad(E)=51.823 E(BOND)=84.638 E(ANGL)=128.763 | | E(IMPR)=29.705 E(VDW )=17.383 E(CDIH)=17.684 E(NOE )=56.632 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=426.121 E(kin)=158.381 temperature=197.524 | | Etotal =267.740 grad(E)=45.274 E(BOND)=61.322 E(ANGL)=97.909 | | E(IMPR)=26.000 E(VDW )=11.406 E(CDIH)=14.363 E(NOE )=56.740 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987622 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=425.257 E(kin)=158.381 temperature=197.524 | | Etotal =266.876 grad(E)=45.283 E(BOND)=61.322 E(ANGL)=97.909 | | E(IMPR)=26.000 E(VDW )=10.542 E(CDIH)=14.363 E(NOE )=56.740 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=346.926 E(kin)=121.617 temperature=151.674 | | Etotal =225.309 grad(E)=39.453 E(BOND)=47.031 E(ANGL)=80.954 | | E(IMPR)=17.606 E(VDW )=5.872 E(CDIH)=10.902 E(NOE )=62.944 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01116 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=345.315 E(kin)=121.617 temperature=151.674 | | Etotal =223.698 grad(E)=39.435 E(BOND)=47.031 E(ANGL)=80.954 | | E(IMPR)=17.606 E(VDW )=4.260 E(CDIH)=10.902 E(NOE )=62.944 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=261.405 E(kin)=83.624 temperature=104.292 | | Etotal =177.781 grad(E)=31.289 E(BOND)=33.308 E(ANGL)=57.005 | | E(IMPR)=14.909 E(VDW )=4.558 E(CDIH)=12.910 E(NOE )=55.091 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04292 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =132.224 grad(E)=3.148 E(BOND)=5.364 E(ANGL)=24.209 | | E(IMPR)=4.982 E(VDW )=30.232 E(CDIH)=12.619 E(NOE )=54.818 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =126.399 grad(E)=1.883 E(BOND)=4.953 E(ANGL)=22.888 | | E(IMPR)=3.881 E(VDW )=25.731 E(CDIH)=12.032 E(NOE )=56.914 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =123.855 grad(E)=1.567 E(BOND)=4.891 E(ANGL)=22.447 | | E(IMPR)=3.643 E(VDW )=24.056 E(CDIH)=11.195 E(NOE )=57.622 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =121.415 grad(E)=1.534 E(BOND)=4.669 E(ANGL)=21.345 | | E(IMPR)=3.570 E(VDW )=22.476 E(CDIH)=11.657 E(NOE )=57.699 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =119.339 grad(E)=1.676 E(BOND)=4.351 E(ANGL)=20.951 | | E(IMPR)=3.424 E(VDW )=20.184 E(CDIH)=11.845 E(NOE )=58.583 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =117.520 grad(E)=1.442 E(BOND)=4.261 E(ANGL)=19.878 | | E(IMPR)=3.092 E(VDW )=19.109 E(CDIH)=11.270 E(NOE )=59.909 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =116.436 grad(E)=1.047 E(BOND)=4.163 E(ANGL)=19.137 | | E(IMPR)=2.958 E(VDW )=18.911 E(CDIH)=11.283 E(NOE )=59.985 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.736 grad(E)=1.127 E(BOND)=4.352 E(ANGL)=19.079 | | E(IMPR)=2.973 E(VDW )=18.646 E(CDIH)=11.321 E(NOE )=59.365 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =114.928 grad(E)=1.035 E(BOND)=4.048 E(ANGL)=19.374 | | E(IMPR)=3.197 E(VDW )=17.942 E(CDIH)=11.517 E(NOE )=58.851 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =114.020 grad(E)=1.200 E(BOND)=4.050 E(ANGL)=19.555 | | E(IMPR)=3.152 E(VDW )=17.344 E(CDIH)=11.612 E(NOE )=58.307 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =113.310 grad(E)=0.701 E(BOND)=3.757 E(ANGL)=19.246 | | E(IMPR)=3.223 E(VDW )=17.127 E(CDIH)=11.535 E(NOE )=58.422 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =112.903 grad(E)=0.804 E(BOND)=3.763 E(ANGL)=19.326 | | E(IMPR)=3.263 E(VDW )=16.568 E(CDIH)=11.888 E(NOE )=58.095 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =112.678 grad(E)=0.398 E(BOND)=3.801 E(ANGL)=19.242 | | E(IMPR)=3.355 E(VDW )=16.602 E(CDIH)=11.839 E(NOE )=57.840 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =112.485 grad(E)=0.470 E(BOND)=3.892 E(ANGL)=19.268 | | E(IMPR)=3.318 E(VDW )=16.420 E(CDIH)=11.759 E(NOE )=57.827 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =112.229 grad(E)=0.503 E(BOND)=3.882 E(ANGL)=19.331 | | E(IMPR)=3.376 E(VDW )=16.274 E(CDIH)=11.587 E(NOE )=57.778 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =111.983 grad(E)=0.500 E(BOND)=3.972 E(ANGL)=19.275 | | E(IMPR)=3.277 E(VDW )=16.127 E(CDIH)=11.496 E(NOE )=57.836 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.763 grad(E)=0.403 E(BOND)=3.879 E(ANGL)=19.102 | | E(IMPR)=3.303 E(VDW )=16.059 E(CDIH)=11.341 E(NOE )=58.079 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =111.640 grad(E)=0.530 E(BOND)=3.861 E(ANGL)=18.914 | | E(IMPR)=3.244 E(VDW )=16.127 E(CDIH)=11.351 E(NOE )=58.142 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =111.413 grad(E)=0.485 E(BOND)=3.814 E(ANGL)=18.969 | | E(IMPR)=3.242 E(VDW )=16.031 E(CDIH)=11.419 E(NOE )=57.937 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.211 grad(E)=0.424 E(BOND)=3.776 E(ANGL)=18.865 | | E(IMPR)=3.269 E(VDW )=15.945 E(CDIH)=11.566 E(NOE )=57.790 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =111.080 grad(E)=0.438 E(BOND)=3.736 E(ANGL)=18.864 | | E(IMPR)=3.291 E(VDW )=15.924 E(CDIH)=11.669 E(NOE )=57.596 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.903 grad(E)=0.520 E(BOND)=3.663 E(ANGL)=18.862 | | E(IMPR)=3.293 E(VDW )=15.993 E(CDIH)=11.632 E(NOE )=57.461 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =110.712 grad(E)=0.500 E(BOND)=3.707 E(ANGL)=18.748 | | E(IMPR)=3.254 E(VDW )=16.115 E(CDIH)=11.638 E(NOE )=57.252 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =110.526 grad(E)=0.404 E(BOND)=3.735 E(ANGL)=18.759 | | E(IMPR)=3.269 E(VDW )=16.084 E(CDIH)=11.721 E(NOE )=56.958 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.387 grad(E)=0.384 E(BOND)=3.793 E(ANGL)=18.566 | | E(IMPR)=3.293 E(VDW )=16.190 E(CDIH)=11.613 E(NOE )=56.932 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =110.255 grad(E)=0.320 E(BOND)=3.803 E(ANGL)=18.605 | | E(IMPR)=3.269 E(VDW )=16.159 E(CDIH)=11.534 E(NOE )=56.886 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.098 grad(E)=0.441 E(BOND)=3.649 E(ANGL)=18.753 | | E(IMPR)=3.292 E(VDW )=15.964 E(CDIH)=11.628 E(NOE )=56.812 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =109.909 grad(E)=0.458 E(BOND)=3.678 E(ANGL)=18.752 | | E(IMPR)=3.326 E(VDW )=15.972 E(CDIH)=11.518 E(NOE )=56.664 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =109.743 grad(E)=0.489 E(BOND)=3.631 E(ANGL)=18.818 | | E(IMPR)=3.398 E(VDW )=15.740 E(CDIH)=11.386 E(NOE )=56.770 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.584 grad(E)=0.392 E(BOND)=3.577 E(ANGL)=18.782 | | E(IMPR)=3.422 E(VDW )=15.710 E(CDIH)=11.289 E(NOE )=56.803 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =109.513 grad(E)=0.275 E(BOND)=3.584 E(ANGL)=18.662 | | E(IMPR)=3.425 E(VDW )=15.774 E(CDIH)=11.343 E(NOE )=56.725 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.375 grad(E)=0.384 E(BOND)=3.493 E(ANGL)=18.650 | | E(IMPR)=3.429 E(VDW )=15.682 E(CDIH)=11.538 E(NOE )=56.583 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =109.140 grad(E)=0.548 E(BOND)=3.549 E(ANGL)=18.747 | | E(IMPR)=3.463 E(VDW )=15.344 E(CDIH)=11.385 E(NOE )=56.654 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =108.928 grad(E)=0.485 E(BOND)=3.562 E(ANGL)=18.795 | | E(IMPR)=3.427 E(VDW )=15.390 E(CDIH)=11.059 E(NOE )=56.695 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0001 ----------------------- | Etotal =108.777 grad(E)=0.388 E(BOND)=3.523 E(ANGL)=18.756 | | E(IMPR)=3.427 E(VDW )=15.355 E(CDIH)=11.215 E(NOE )=56.500 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =108.679 grad(E)=0.266 E(BOND)=3.538 E(ANGL)=18.582 | | E(IMPR)=3.458 E(VDW )=15.333 E(CDIH)=11.299 E(NOE )=56.468 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =108.599 grad(E)=0.348 E(BOND)=3.504 E(ANGL)=18.299 | | E(IMPR)=3.419 E(VDW )=15.291 E(CDIH)=11.276 E(NOE )=56.809 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =108.505 grad(E)=0.331 E(BOND)=3.492 E(ANGL)=18.135 | | E(IMPR)=3.397 E(VDW )=15.186 E(CDIH)=11.172 E(NOE )=57.124 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =108.423 grad(E)=0.284 E(BOND)=3.545 E(ANGL)=18.107 | | E(IMPR)=3.387 E(VDW )=15.125 E(CDIH)=11.033 E(NOE )=57.227 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =108.361 grad(E)=0.282 E(BOND)=3.577 E(ANGL)=18.176 | | E(IMPR)=3.395 E(VDW )=15.094 E(CDIH)=11.029 E(NOE )=57.091 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.089 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.089 E(NOE)= 41.925 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.837830E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.691 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.374 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.963 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.799 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.746 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.74646 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.362640E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.491 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.490506 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.395 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.394792 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_47.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_47.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 48.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 277254091. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.22517 0.11697 -0.11400 ang. mom. [amu A/ps] : 12342.36301-106054.29161 -30224.68720 kin. ener. [Kcal/mol] : 2.48739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1608.068 E(kin)=828.540 temperature=1033.309 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1977.365 E(kin)=862.084 temperature=1075.143 | | Etotal =1115.281 grad(E)=61.871 E(BOND)=239.254 E(ANGL)=366.045 | | E(IMPR)=54.084 E(VDW )=11.992 E(CDIH)=148.579 E(NOE )=295.326 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1814.889 E(kin)=843.639 temperature=1052.140 | | Etotal =971.250 grad(E)=56.710 E(BOND)=194.006 E(ANGL)=334.612 | | E(IMPR)=87.945 E(VDW )=15.760 E(CDIH)=98.149 E(NOE )=240.778 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1858.807 E(kin)=795.000 temperature=991.480 | | Etotal =1063.807 grad(E)=58.356 E(BOND)=214.316 E(ANGL)=448.514 | | E(IMPR)=89.386 E(VDW )=18.768 E(CDIH)=96.847 E(NOE )=195.976 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1764.628 E(kin)=828.270 temperature=1032.973 | | Etotal =936.358 grad(E)=58.666 E(BOND)=216.507 E(ANGL)=340.318 | | E(IMPR)=85.001 E(VDW )=18.692 E(CDIH)=79.335 E(NOE )=196.506 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1746.156 E(kin)=789.023 temperature=984.026 | | Etotal =957.132 grad(E)=57.489 E(BOND)=197.306 E(ANGL)=384.228 | | E(IMPR)=81.187 E(VDW )=18.766 E(CDIH)=93.397 E(NOE )=182.248 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1693.681 E(kin)=817.036 temperature=1018.962 | | Etotal =876.645 grad(E)=52.100 E(BOND)=199.201 E(ANGL)=339.320 | | E(IMPR)=91.909 E(VDW )=19.236 E(CDIH)=97.204 E(NOE )=129.776 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1680.117 E(kin)=814.027 temperature=1015.210 | | Etotal =866.090 grad(E)=55.071 E(BOND)=196.869 E(ANGL)=336.030 | | E(IMPR)=96.708 E(VDW )=19.324 E(CDIH)=111.960 E(NOE )=105.198 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1686.411 E(kin)=800.346 temperature=998.147 | | Etotal =886.066 grad(E)=55.879 E(BOND)=197.868 E(ANGL)=344.811 | | E(IMPR)=100.242 E(VDW )=20.877 E(CDIH)=110.150 E(NOE )=112.117 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1583.638 E(kin)=810.071 temperature=1010.276 | | Etotal =773.567 grad(E)=54.838 E(BOND)=197.627 E(ANGL)=293.220 | | E(IMPR)=108.375 E(VDW )=22.353 E(CDIH)=46.745 E(NOE )=105.247 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1541.191 E(kin)=786.245 temperature=980.562 | | Etotal =754.946 grad(E)=52.846 E(BOND)=199.569 E(ANGL)=315.557 | | E(IMPR)=76.885 E(VDW )=21.287 E(CDIH)=72.669 E(NOE )=68.980 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1610.369 E(kin)=769.749 temperature=959.988 | | Etotal =840.620 grad(E)=56.804 E(BOND)=185.982 E(ANGL)=372.697 | | E(IMPR)=92.130 E(VDW )=19.343 E(CDIH)=77.619 E(NOE )=92.849 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1559.080 E(kin)=866.912 temperature=1081.165 | | Etotal =692.168 grad(E)=55.190 E(BOND)=192.064 E(ANGL)=319.886 | | E(IMPR)=76.609 E(VDW )=19.814 E(CDIH)=44.157 E(NOE )=39.638 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1514.115 E(kin)=782.811 temperature=976.278 | | Etotal =731.304 grad(E)=54.449 E(BOND)=182.300 E(ANGL)=363.141 | | E(IMPR)=92.613 E(VDW )=19.641 E(CDIH)=43.217 E(NOE )=30.392 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1522.167 E(kin)=803.351 temperature=1001.895 | | Etotal =718.816 grad(E)=50.975 E(BOND)=165.476 E(ANGL)=378.982 | | E(IMPR)=69.137 E(VDW )=22.973 E(CDIH)=61.217 E(NOE )=21.030 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1549.270 E(kin)=784.134 temperature=977.928 | | Etotal =765.136 grad(E)=55.679 E(BOND)=199.120 E(ANGL)=365.073 | | E(IMPR)=63.058 E(VDW )=25.117 E(CDIH)=76.919 E(NOE )=35.849 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1574.539 E(kin)=824.355 temperature=1028.090 | | Etotal =750.184 grad(E)=56.197 E(BOND)=186.118 E(ANGL)=351.176 | | E(IMPR)=84.335 E(VDW )=24.129 E(CDIH)=59.481 E(NOE )=44.945 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1570.482 E(kin)=837.000 temperature=1043.861 | | Etotal =733.482 grad(E)=55.445 E(BOND)=195.222 E(ANGL)=374.233 | | E(IMPR)=71.683 E(VDW )=20.588 E(CDIH)=47.887 E(NOE )=23.870 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1568.355 E(kin)=789.157 temperature=984.193 | | Etotal =779.198 grad(E)=54.519 E(BOND)=184.277 E(ANGL)=377.058 | | E(IMPR)=83.891 E(VDW )=24.546 E(CDIH)=51.280 E(NOE )=58.146 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1613.148 E(kin)=838.576 temperature=1045.826 | | Etotal =774.572 grad(E)=54.400 E(BOND)=195.825 E(ANGL)=347.683 | | E(IMPR)=79.532 E(VDW )=27.495 E(CDIH)=84.038 E(NOE )=39.998 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1582.948 E(kin)=796.768 temperature=993.685 | | Etotal =786.181 grad(E)=57.038 E(BOND)=215.499 E(ANGL)=367.309 | | E(IMPR)=76.239 E(VDW )=29.530 E(CDIH)=59.078 E(NOE )=38.525 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1595.585 E(kin)=795.410 temperature=991.991 | | Etotal =800.175 grad(E)=55.702 E(BOND)=178.956 E(ANGL)=442.148 | | E(IMPR)=59.151 E(VDW )=26.701 E(CDIH)=45.796 E(NOE )=47.423 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1525.345 E(kin)=785.021 temperature=979.035 | | Etotal =740.324 grad(E)=54.436 E(BOND)=188.800 E(ANGL)=365.024 | | E(IMPR)=93.435 E(VDW )=25.037 E(CDIH)=44.595 E(NOE )=23.434 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1572.746 E(kin)=783.458 temperature=977.086 | | Etotal =789.288 grad(E)=55.085 E(BOND)=218.772 E(ANGL)=367.775 | | E(IMPR)=97.327 E(VDW )=24.535 E(CDIH)=55.131 E(NOE )=25.747 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1558.115 E(kin)=809.061 temperature=1009.016 | | Etotal =749.054 grad(E)=54.158 E(BOND)=203.625 E(ANGL)=362.735 | | E(IMPR)=104.417 E(VDW )=22.631 E(CDIH)=35.113 E(NOE )=20.533 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1538.934 E(kin)=862.615 temperature=1075.805 | | Etotal =676.319 grad(E)=53.765 E(BOND)=188.994 E(ANGL)=327.567 | | E(IMPR)=77.475 E(VDW )=24.582 E(CDIH)=35.975 E(NOE )=21.726 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1542.720 E(kin)=813.841 temperature=1014.978 | | Etotal =728.879 grad(E)=58.033 E(BOND)=214.121 E(ANGL)=352.209 | | E(IMPR)=72.033 E(VDW )=24.484 E(CDIH)=39.981 E(NOE )=26.051 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1557.644 E(kin)=803.463 temperature=1002.035 | | Etotal =754.181 grad(E)=58.986 E(BOND)=214.806 E(ANGL)=338.157 | | E(IMPR)=109.548 E(VDW )=20.644 E(CDIH)=42.077 E(NOE )=28.949 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1557.163 E(kin)=787.025 temperature=981.534 | | Etotal =770.138 grad(E)=58.428 E(BOND)=203.985 E(ANGL)=390.069 | | E(IMPR)=76.191 E(VDW )=21.222 E(CDIH)=43.523 E(NOE )=35.147 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1616.841 E(kin)=806.007 temperature=1005.207 | | Etotal =810.835 grad(E)=57.937 E(BOND)=213.630 E(ANGL)=406.388 | | E(IMPR)=87.221 E(VDW )=24.842 E(CDIH)=52.206 E(NOE )=26.546 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1563.847 E(kin)=783.578 temperature=977.236 | | Etotal =780.268 grad(E)=57.206 E(BOND)=224.277 E(ANGL)=368.871 | | E(IMPR)=79.679 E(VDW )=27.764 E(CDIH)=40.319 E(NOE )=39.358 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1679.942 E(kin)=840.099 temperature=1047.725 | | Etotal =839.843 grad(E)=56.431 E(BOND)=201.672 E(ANGL)=407.914 | | E(IMPR)=104.057 E(VDW )=31.771 E(CDIH)=43.625 E(NOE )=50.804 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1622.933 E(kin)=800.495 temperature=998.333 | | Etotal =822.439 grad(E)=59.546 E(BOND)=230.745 E(ANGL)=398.222 | | E(IMPR)=72.884 E(VDW )=32.215 E(CDIH)=48.332 E(NOE )=40.040 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1619.602 E(kin)=802.226 temperature=1000.492 | | Etotal =817.376 grad(E)=57.619 E(BOND)=221.634 E(ANGL)=389.580 | | E(IMPR)=88.757 E(VDW )=30.824 E(CDIH)=65.417 E(NOE )=21.165 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1570.485 E(kin)=804.950 temperature=1003.889 | | Etotal =765.535 grad(E)=58.015 E(BOND)=224.848 E(ANGL)=362.738 | | E(IMPR)=72.983 E(VDW )=30.547 E(CDIH)=46.516 E(NOE )=27.903 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1633.821 E(kin)=834.691 temperature=1040.980 | | Etotal =799.131 grad(E)=56.002 E(BOND)=206.012 E(ANGL)=392.850 | | E(IMPR)=101.200 E(VDW )=30.366 E(CDIH)=25.265 E(NOE )=43.437 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1584.175 E(kin)=768.639 temperature=958.604 | | Etotal =815.536 grad(E)=59.716 E(BOND)=235.213 E(ANGL)=385.376 | | E(IMPR)=95.688 E(VDW )=32.668 E(CDIH)=21.102 E(NOE )=45.488 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1646.057 E(kin)=821.368 temperature=1024.365 | | Etotal =824.689 grad(E)=60.050 E(BOND)=237.277 E(ANGL)=385.905 | | E(IMPR)=80.195 E(VDW )=37.633 E(CDIH)=33.566 E(NOE )=50.113 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1611.379 E(kin)=825.374 temperature=1029.361 | | Etotal =786.005 grad(E)=59.067 E(BOND)=227.412 E(ANGL)=380.579 | | E(IMPR)=69.700 E(VDW )=41.016 E(CDIH)=36.236 E(NOE )=31.064 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1632.725 E(kin)=806.733 temperature=1006.113 | | Etotal =825.992 grad(E)=56.986 E(BOND)=197.211 E(ANGL)=439.447 | | E(IMPR)=95.677 E(VDW )=44.070 E(CDIH)=27.502 E(NOE )=22.085 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1627.359 E(kin)=779.367 temperature=971.983 | | Etotal =847.993 grad(E)=59.781 E(BOND)=223.853 E(ANGL)=436.727 | | E(IMPR)=85.327 E(VDW )=43.707 E(CDIH)=30.607 E(NOE )=27.771 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1594.973 E(kin)=772.598 temperature=963.541 | | Etotal =822.375 grad(E)=60.751 E(BOND)=228.747 E(ANGL)=424.042 | | E(IMPR)=73.836 E(VDW )=42.598 E(CDIH)=31.027 E(NOE )=22.125 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1595.795 E(kin)=801.547 temperature=999.645 | | Etotal =794.248 grad(E)=58.563 E(BOND)=218.079 E(ANGL)=403.060 | | E(IMPR)=75.452 E(VDW )=45.935 E(CDIH)=27.361 E(NOE )=24.361 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1601.198 E(kin)=805.083 temperature=1004.055 | | Etotal =796.115 grad(E)=58.691 E(BOND)=221.263 E(ANGL)=406.881 | | E(IMPR)=75.796 E(VDW )=42.697 E(CDIH)=23.894 E(NOE )=25.584 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1610.628 E(kin)=776.139 temperature=967.958 | | Etotal =834.488 grad(E)=61.940 E(BOND)=243.355 E(ANGL)=400.557 | | E(IMPR)=90.575 E(VDW )=44.620 E(CDIH)=27.258 E(NOE )=28.123 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1643.486 E(kin)=808.034 temperature=1007.735 | | Etotal =835.453 grad(E)=59.344 E(BOND)=246.102 E(ANGL)=386.367 | | E(IMPR)=92.641 E(VDW )=43.494 E(CDIH)=28.569 E(NOE )=38.280 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1623.719 E(kin)=794.713 temperature=991.122 | | Etotal =829.006 grad(E)=59.978 E(BOND)=228.626 E(ANGL)=433.614 | | E(IMPR)=64.483 E(VDW )=40.940 E(CDIH)=25.464 E(NOE )=35.881 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1589.583 E(kin)=824.517 temperature=1028.291 | | Etotal =765.066 grad(E)=59.928 E(BOND)=252.539 E(ANGL)=344.877 | | E(IMPR)=72.934 E(VDW )=43.054 E(CDIH)=25.610 E(NOE )=26.053 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1604.393 E(kin)=828.779 temperature=1033.607 | | Etotal =775.615 grad(E)=59.324 E(BOND)=226.005 E(ANGL)=370.347 | | E(IMPR)=65.329 E(VDW )=45.007 E(CDIH)=43.731 E(NOE )=25.197 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1641.884 E(kin)=784.969 temperature=978.970 | | Etotal =856.915 grad(E)=64.264 E(BOND)=273.344 E(ANGL)=381.827 | | E(IMPR)=94.068 E(VDW )=39.112 E(CDIH)=42.632 E(NOE )=25.931 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1634.820 E(kin)=826.619 temperature=1030.913 | | Etotal =808.201 grad(E)=62.319 E(BOND)=238.641 E(ANGL)=374.212 | | E(IMPR)=103.719 E(VDW )=37.097 E(CDIH)=41.635 E(NOE )=12.898 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1618.888 E(kin)=833.503 temperature=1039.499 | | Etotal =785.384 grad(E)=61.878 E(BOND)=206.011 E(ANGL)=433.251 | | E(IMPR)=70.830 E(VDW )=30.422 E(CDIH)=34.920 E(NOE )=9.950 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1600.997 E(kin)=787.800 temperature=982.501 | | Etotal =813.197 grad(E)=62.906 E(BOND)=229.799 E(ANGL)=416.740 | | E(IMPR)=79.757 E(VDW )=25.690 E(CDIH)=30.382 E(NOE )=30.830 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1595.617 E(kin)=824.182 temperature=1027.875 | | Etotal =771.435 grad(E)=58.545 E(BOND)=223.335 E(ANGL)=408.062 | | E(IMPR)=69.875 E(VDW )=23.583 E(CDIH)=28.875 E(NOE )=17.704 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1564.570 E(kin)=772.417 temperature=963.316 | | Etotal =792.153 grad(E)=63.243 E(BOND)=235.335 E(ANGL)=419.642 | | E(IMPR)=65.944 E(VDW )=17.662 E(CDIH)=27.783 E(NOE )=25.787 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1552.459 E(kin)=778.581 temperature=971.003 | | Etotal =773.878 grad(E)=62.180 E(BOND)=251.824 E(ANGL)=385.947 | | E(IMPR)=72.010 E(VDW )=17.802 E(CDIH)=25.567 E(NOE )=20.728 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1555.669 E(kin)=781.457 temperature=974.590 | | Etotal =774.212 grad(E)=62.112 E(BOND)=256.090 E(ANGL)=383.343 | | E(IMPR)=82.832 E(VDW )=17.025 E(CDIH)=22.824 E(NOE )=12.098 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1603.839 E(kin)=808.692 temperature=1008.556 | | Etotal =795.147 grad(E)=61.586 E(BOND)=233.575 E(ANGL)=415.026 | | E(IMPR)=85.967 E(VDW )=17.342 E(CDIH)=27.733 E(NOE )=15.504 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1585.694 E(kin)=795.029 temperature=991.516 | | Etotal =790.665 grad(E)=62.925 E(BOND)=226.494 E(ANGL)=411.460 | | E(IMPR)=82.588 E(VDW )=19.414 E(CDIH)=29.795 E(NOE )=20.914 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1624.923 E(kin)=771.535 temperature=962.216 | | Etotal =853.388 grad(E)=65.102 E(BOND)=252.222 E(ANGL)=433.618 | | E(IMPR)=87.661 E(VDW )=24.391 E(CDIH)=34.017 E(NOE )=21.478 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1602.602 E(kin)=814.829 temperature=1016.210 | | Etotal =787.773 grad(E)=60.935 E(BOND)=242.598 E(ANGL)=379.557 | | E(IMPR)=86.143 E(VDW )=25.883 E(CDIH)=32.152 E(NOE )=21.441 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1592.863 E(kin)=814.079 temperature=1015.274 | | Etotal =778.784 grad(E)=62.739 E(BOND)=252.981 E(ANGL)=375.197 | | E(IMPR)=70.743 E(VDW )=30.823 E(CDIH)=25.924 E(NOE )=23.116 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1579.966 E(kin)=793.024 temperature=989.016 | | Etotal =786.941 grad(E)=63.388 E(BOND)=249.714 E(ANGL)=351.850 | | E(IMPR)=96.779 E(VDW )=37.138 E(CDIH)=24.667 E(NOE )=26.793 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1602.968 E(kin)=797.124 temperature=994.129 | | Etotal =805.844 grad(E)=64.309 E(BOND)=253.548 E(ANGL)=383.225 | | E(IMPR)=77.183 E(VDW )=38.927 E(CDIH)=32.482 E(NOE )=20.479 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1616.288 E(kin)=783.597 temperature=977.258 | | Etotal =832.691 grad(E)=64.499 E(BOND)=239.982 E(ANGL)=399.902 | | E(IMPR)=100.656 E(VDW )=38.421 E(CDIH)=33.044 E(NOE )=20.687 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1620.157 E(kin)=807.869 temperature=1007.530 | | Etotal =812.287 grad(E)=65.316 E(BOND)=240.713 E(ANGL)=404.517 | | E(IMPR)=79.628 E(VDW )=33.410 E(CDIH)=29.790 E(NOE )=24.229 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1637.477 E(kin)=799.878 temperature=997.563 | | Etotal =837.599 grad(E)=65.857 E(BOND)=266.502 E(ANGL)=401.745 | | E(IMPR)=79.859 E(VDW )=30.693 E(CDIH)=28.303 E(NOE )=30.497 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1615.492 E(kin)=823.405 temperature=1026.905 | | Etotal =792.088 grad(E)=62.390 E(BOND)=243.793 E(ANGL)=370.542 | | E(IMPR)=88.131 E(VDW )=30.827 E(CDIH)=40.282 E(NOE )=18.512 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1627.401 E(kin)=766.448 temperature=955.871 | | Etotal =860.953 grad(E)=65.035 E(BOND)=294.400 E(ANGL)=389.577 | | E(IMPR)=73.772 E(VDW )=29.824 E(CDIH)=37.702 E(NOE )=35.679 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1640.856 E(kin)=805.037 temperature=1003.998 | | Etotal =835.819 grad(E)=61.870 E(BOND)=248.396 E(ANGL)=425.237 | | E(IMPR)=76.453 E(VDW )=24.948 E(CDIH)=36.421 E(NOE )=24.364 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1623.397 E(kin)=865.756 temperature=1079.723 | | Etotal =757.642 grad(E)=60.306 E(BOND)=216.250 E(ANGL)=377.640 | | E(IMPR)=74.708 E(VDW )=24.448 E(CDIH)=38.113 E(NOE )=26.482 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1631.698 E(kin)=810.671 temperature=1011.024 | | Etotal =821.028 grad(E)=62.222 E(BOND)=240.742 E(ANGL)=401.443 | | E(IMPR)=100.125 E(VDW )=25.010 E(CDIH)=28.115 E(NOE )=25.592 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1573.838 E(kin)=788.919 temperature=983.896 | | Etotal =784.919 grad(E)=62.533 E(BOND)=222.122 E(ANGL)=415.582 | | E(IMPR)=81.484 E(VDW )=24.343 E(CDIH)=26.811 E(NOE )=14.577 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1624.484 E(kin)=829.810 temperature=1034.894 | | Etotal =794.673 grad(E)=63.489 E(BOND)=250.925 E(ANGL)=404.480 | | E(IMPR)=73.680 E(VDW )=21.792 E(CDIH)=28.351 E(NOE )=15.447 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1610.699 E(kin)=767.347 temperature=956.993 | | Etotal =843.352 grad(E)=66.055 E(BOND)=258.680 E(ANGL)=430.619 | | E(IMPR)=86.830 E(VDW )=21.321 E(CDIH)=24.482 E(NOE )=21.419 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1602.732 E(kin)=816.410 temperature=1018.182 | | Etotal =786.321 grad(E)=63.693 E(BOND)=251.559 E(ANGL)=402.713 | | E(IMPR)=71.276 E(VDW )=16.005 E(CDIH)=29.297 E(NOE )=15.471 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1608.128 E(kin)=759.256 temperature=946.902 | | Etotal =848.872 grad(E)=67.687 E(BOND)=265.321 E(ANGL)=422.999 | | E(IMPR)=79.149 E(VDW )=14.809 E(CDIH)=37.681 E(NOE )=28.913 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1626.791 E(kin)=782.871 temperature=976.353 | | Etotal =843.920 grad(E)=63.515 E(BOND)=246.965 E(ANGL)=429.746 | | E(IMPR)=73.719 E(VDW )=16.218 E(CDIH)=41.363 E(NOE )=35.908 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1616.480 E(kin)=829.112 temperature=1034.022 | | Etotal =787.368 grad(E)=62.432 E(BOND)=234.364 E(ANGL)=396.514 | | E(IMPR)=84.981 E(VDW )=17.999 E(CDIH)=34.853 E(NOE )=18.657 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1614.285 E(kin)=782.306 temperature=975.648 | | Etotal =831.980 grad(E)=66.108 E(BOND)=258.538 E(ANGL)=405.340 | | E(IMPR)=96.682 E(VDW )=18.762 E(CDIH)=30.289 E(NOE )=22.368 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1580.827 E(kin)=806.437 temperature=1005.744 | | Etotal =774.390 grad(E)=62.994 E(BOND)=254.498 E(ANGL)=358.117 | | E(IMPR)=73.762 E(VDW )=18.615 E(CDIH)=38.166 E(NOE )=31.233 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1624.193 E(kin)=777.950 temperature=970.216 | | Etotal =846.243 grad(E)=65.643 E(BOND)=261.505 E(ANGL)=420.007 | | E(IMPR)=74.428 E(VDW )=17.878 E(CDIH)=41.532 E(NOE )=30.893 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1626.036 E(kin)=833.765 temperature=1039.826 | | Etotal =792.271 grad(E)=65.475 E(BOND)=274.511 E(ANGL)=367.938 | | E(IMPR)=80.282 E(VDW )=16.370 E(CDIH)=26.986 E(NOE )=26.183 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1607.431 E(kin)=777.261 temperature=969.357 | | Etotal =830.171 grad(E)=70.171 E(BOND)=295.930 E(ANGL)=389.720 | | E(IMPR)=60.139 E(VDW )=14.916 E(CDIH)=28.469 E(NOE )=40.997 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1618.739 E(kin)=815.902 temperature=1017.548 | | Etotal =802.837 grad(E)=62.861 E(BOND)=233.474 E(ANGL)=412.902 | | E(IMPR)=79.865 E(VDW )=15.623 E(CDIH)=38.025 E(NOE )=22.948 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1626.138 E(kin)=822.890 temperature=1026.263 | | Etotal =803.248 grad(E)=67.112 E(BOND)=303.174 E(ANGL)=364.822 | | E(IMPR)=63.380 E(VDW )=15.271 E(CDIH)=35.659 E(NOE )=20.943 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1638.615 E(kin)=805.328 temperature=1004.361 | | Etotal =833.287 grad(E)=67.355 E(BOND)=263.905 E(ANGL)=421.332 | | E(IMPR)=72.831 E(VDW )=15.204 E(CDIH)=43.342 E(NOE )=16.673 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1634.340 E(kin)=816.443 temperature=1018.223 | | Etotal =817.897 grad(E)=66.439 E(BOND)=267.574 E(ANGL)=345.658 | | E(IMPR)=91.986 E(VDW )=17.755 E(CDIH)=57.300 E(NOE )=37.624 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1647.583 E(kin)=843.364 temperature=1051.797 | | Etotal =804.219 grad(E)=66.810 E(BOND)=268.261 E(ANGL)=351.036 | | E(IMPR)=86.842 E(VDW )=21.813 E(CDIH)=39.891 E(NOE )=36.376 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1640.811 E(kin)=790.277 temperature=985.590 | | Etotal =850.534 grad(E)=68.442 E(BOND)=285.939 E(ANGL)=406.149 | | E(IMPR)=76.391 E(VDW )=25.429 E(CDIH)=32.171 E(NOE )=24.455 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1619.732 E(kin)=761.173 temperature=949.292 | | Etotal =858.559 grad(E)=67.145 E(BOND)=268.474 E(ANGL)=401.032 | | E(IMPR)=99.235 E(VDW )=26.936 E(CDIH)=22.530 E(NOE )=40.353 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1621.656 E(kin)=795.533 temperature=992.145 | | Etotal =826.122 grad(E)=66.104 E(BOND)=271.553 E(ANGL)=383.802 | | E(IMPR)=89.735 E(VDW )=28.412 E(CDIH)=22.272 E(NOE )=30.348 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1626.729 E(kin)=812.833 temperature=1013.721 | | Etotal =813.896 grad(E)=63.401 E(BOND)=262.411 E(ANGL)=386.759 | | E(IMPR)=79.251 E(VDW )=28.583 E(CDIH)=26.075 E(NOE )=30.816 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1652.888 E(kin)=824.994 temperature=1028.887 | | Etotal =827.894 grad(E)=64.341 E(BOND)=232.667 E(ANGL)=402.744 | | E(IMPR)=92.463 E(VDW )=28.397 E(CDIH)=31.364 E(NOE )=40.260 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1637.258 E(kin)=798.304 temperature=995.601 | | Etotal =838.954 grad(E)=69.570 E(BOND)=298.830 E(ANGL)=386.113 | | E(IMPR)=70.487 E(VDW )=28.490 E(CDIH)=25.244 E(NOE )=29.790 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1627.464 E(kin)=788.339 temperature=983.172 | | Etotal =839.126 grad(E)=67.183 E(BOND)=286.379 E(ANGL)=403.287 | | E(IMPR)=70.654 E(VDW )=26.701 E(CDIH)=25.368 E(NOE )=26.737 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1617.886 E(kin)=779.608 temperature=972.284 | | Etotal =838.278 grad(E)=64.168 E(BOND)=249.946 E(ANGL)=418.386 | | E(IMPR)=82.484 E(VDW )=26.202 E(CDIH)=32.031 E(NOE )=29.229 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1642.505 E(kin)=839.771 temperature=1047.315 | | Etotal =802.734 grad(E)=63.075 E(BOND)=246.227 E(ANGL)=367.962 | | E(IMPR)=88.877 E(VDW )=25.868 E(CDIH)=37.001 E(NOE )=36.798 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1632.833 E(kin)=809.830 temperature=1009.975 | | Etotal =823.004 grad(E)=67.350 E(BOND)=291.782 E(ANGL)=355.766 | | E(IMPR)=79.411 E(VDW )=25.554 E(CDIH)=27.003 E(NOE )=43.488 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1647.037 E(kin)=761.964 temperature=950.279 | | Etotal =885.073 grad(E)=66.455 E(BOND)=261.799 E(ANGL)=453.579 | | E(IMPR)=69.055 E(VDW )=27.006 E(CDIH)=30.880 E(NOE )=42.754 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1626.094 E(kin)=823.064 temperature=1026.479 | | Etotal =803.031 grad(E)=65.641 E(BOND)=246.879 E(ANGL)=398.834 | | E(IMPR)=82.258 E(VDW )=25.831 E(CDIH)=19.311 E(NOE )=29.919 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1622.454 E(kin)=790.033 temperature=985.285 | | Etotal =832.421 grad(E)=67.847 E(BOND)=294.803 E(ANGL)=415.276 | | E(IMPR)=62.049 E(VDW )=22.674 E(CDIH)=25.950 E(NOE )=11.668 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1594.926 E(kin)=768.397 temperature=958.302 | | Etotal =826.529 grad(E)=68.932 E(BOND)=296.694 E(ANGL)=404.325 | | E(IMPR)=65.608 E(VDW )=22.376 E(CDIH)=22.664 E(NOE )=14.861 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1613.299 E(kin)=839.969 temperature=1047.563 | | Etotal =773.330 grad(E)=64.551 E(BOND)=270.121 E(ANGL)=358.263 | | E(IMPR)=70.382 E(VDW )=22.318 E(CDIH)=23.089 E(NOE )=29.156 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1610.527 E(kin)=791.445 temperature=987.046 | | Etotal =819.082 grad(E)=65.619 E(BOND)=282.745 E(ANGL)=401.239 | | E(IMPR)=69.889 E(VDW )=20.892 E(CDIH)=20.455 E(NOE )=23.861 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1588.182 E(kin)=813.195 temperature=1014.172 | | Etotal =774.987 grad(E)=64.306 E(BOND)=247.620 E(ANGL)=403.214 | | E(IMPR)=58.263 E(VDW )=21.627 E(CDIH)=20.712 E(NOE )=23.552 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1576.245 E(kin)=749.991 temperature=935.347 | | Etotal =826.255 grad(E)=67.076 E(BOND)=275.103 E(ANGL)=403.714 | | E(IMPR)=93.081 E(VDW )=21.327 E(CDIH)=18.807 E(NOE )=14.223 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1595.592 E(kin)=809.594 temperature=1009.681 | | Etotal =785.998 grad(E)=63.659 E(BOND)=255.858 E(ANGL)=396.721 | | E(IMPR)=74.509 E(VDW )=20.869 E(CDIH)=20.475 E(NOE )=17.566 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1583.248 E(kin)=793.627 temperature=989.767 | | Etotal =789.621 grad(E)=66.697 E(BOND)=269.893 E(ANGL)=383.386 | | E(IMPR)=70.869 E(VDW )=18.700 E(CDIH)=17.189 E(NOE )=29.584 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1561.312 E(kin)=811.377 temperature=1011.905 | | Etotal =749.935 grad(E)=63.412 E(BOND)=246.646 E(ANGL)=371.749 | | E(IMPR)=74.528 E(VDW )=16.175 E(CDIH)=16.386 E(NOE )=24.451 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1555.737 E(kin)=860.667 temperature=1073.376 | | Etotal =695.070 grad(E)=60.967 E(BOND)=244.758 E(ANGL)=348.694 | | E(IMPR)=56.425 E(VDW )=13.179 E(CDIH)=15.377 E(NOE )=16.638 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1583.230 E(kin)=807.895 temperature=1007.563 | | Etotal =775.335 grad(E)=64.038 E(BOND)=280.401 E(ANGL)=364.683 | | E(IMPR)=72.932 E(VDW )=12.735 E(CDIH)=24.079 E(NOE )=20.505 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1590.231 E(kin)=839.261 temperature=1046.680 | | Etotal =750.970 grad(E)=65.546 E(BOND)=272.375 E(ANGL)=357.183 | | E(IMPR)=69.494 E(VDW )=11.798 E(CDIH)=17.482 E(NOE )=22.639 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1580.360 E(kin)=755.074 temperature=941.686 | | Etotal =825.286 grad(E)=69.915 E(BOND)=306.689 E(ANGL)=384.152 | | E(IMPR)=78.873 E(VDW )=13.467 E(CDIH)=20.817 E(NOE )=21.288 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1596.465 E(kin)=824.842 temperature=1028.697 | | Etotal =771.623 grad(E)=63.322 E(BOND)=250.469 E(ANGL)=376.902 | | E(IMPR)=85.840 E(VDW )=16.798 E(CDIH)=24.640 E(NOE )=16.973 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1597.248 E(kin)=790.752 temperature=986.182 | | Etotal =806.497 grad(E)=66.869 E(BOND)=275.048 E(ANGL)=402.240 | | E(IMPR)=81.168 E(VDW )=16.979 E(CDIH)=20.339 E(NOE )=10.723 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1601.350 E(kin)=767.404 temperature=957.064 | | Etotal =833.945 grad(E)=69.442 E(BOND)=284.691 E(ANGL)=387.315 | | E(IMPR)=100.118 E(VDW )=17.436 E(CDIH)=22.084 E(NOE )=22.301 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1602.644 E(kin)=772.706 temperature=963.676 | | Etotal =829.939 grad(E)=67.071 E(BOND)=257.369 E(ANGL)=425.570 | | E(IMPR)=79.256 E(VDW )=18.583 E(CDIH)=23.670 E(NOE )=25.491 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1594.548 E(kin)=748.474 temperature=933.455 | | Etotal =846.074 grad(E)=66.228 E(BOND)=278.254 E(ANGL)=404.096 | | E(IMPR)=95.578 E(VDW )=18.110 E(CDIH)=25.039 E(NOE )=24.998 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1629.686 E(kin)=740.676 temperature=923.730 | | Etotal =889.011 grad(E)=68.682 E(BOND)=270.480 E(ANGL)=445.836 | | E(IMPR)=112.785 E(VDW )=19.770 E(CDIH)=20.901 E(NOE )=19.239 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1631.702 E(kin)=819.284 temperature=1021.765 | | Etotal =812.418 grad(E)=66.841 E(BOND)=260.215 E(ANGL)=386.590 | | E(IMPR)=104.245 E(VDW )=19.202 E(CDIH)=25.173 E(NOE )=16.993 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1618.983 E(kin)=797.432 temperature=994.513 | | Etotal =821.552 grad(E)=63.924 E(BOND)=277.331 E(ANGL)=403.425 | | E(IMPR)=75.259 E(VDW )=17.814 E(CDIH)=21.521 E(NOE )=26.202 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1624.632 E(kin)=798.268 temperature=995.555 | | Etotal =826.364 grad(E)=64.444 E(BOND)=258.847 E(ANGL)=422.588 | | E(IMPR)=74.353 E(VDW )=18.566 E(CDIH)=25.168 E(NOE )=26.842 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1640.905 E(kin)=809.346 temperature=1009.371 | | Etotal =831.559 grad(E)=64.698 E(BOND)=265.984 E(ANGL)=414.607 | | E(IMPR)=91.813 E(VDW )=21.690 E(CDIH)=21.402 E(NOE )=16.064 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1598.487 E(kin)=839.230 temperature=1046.641 | | Etotal =759.257 grad(E)=65.267 E(BOND)=249.046 E(ANGL)=375.317 | | E(IMPR)=83.268 E(VDW )=20.062 E(CDIH)=13.082 E(NOE )=18.483 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1577.108 E(kin)=800.387 temperature=998.198 | | Etotal =776.722 grad(E)=66.360 E(BOND)=277.970 E(ANGL)=381.425 | | E(IMPR)=60.038 E(VDW )=18.422 E(CDIH)=12.225 E(NOE )=26.642 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1617.393 E(kin)=804.309 temperature=1003.090 | | Etotal =813.084 grad(E)=67.271 E(BOND)=246.017 E(ANGL)=432.153 | | E(IMPR)=80.994 E(VDW )=16.995 E(CDIH)=14.059 E(NOE )=22.865 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1616.602 E(kin)=778.028 temperature=970.313 | | Etotal =838.574 grad(E)=68.139 E(BOND)=251.235 E(ANGL)=426.408 | | E(IMPR)=93.509 E(VDW )=16.445 E(CDIH)=27.368 E(NOE )=23.608 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1653.632 E(kin)=834.460 temperature=1040.693 | | Etotal =819.172 grad(E)=65.259 E(BOND)=258.105 E(ANGL)=377.896 | | E(IMPR)=102.068 E(VDW )=16.427 E(CDIH)=36.427 E(NOE )=28.249 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1631.336 E(kin)=836.242 temperature=1042.914 | | Etotal =795.095 grad(E)=65.383 E(BOND)=295.893 E(ANGL)=353.784 | | E(IMPR)=79.798 E(VDW )=16.258 E(CDIH)=27.870 E(NOE )=21.492 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1656.185 E(kin)=821.601 temperature=1024.655 | | Etotal =834.584 grad(E)=66.768 E(BOND)=296.390 E(ANGL)=390.993 | | E(IMPR)=88.666 E(VDW )=14.081 E(CDIH)=30.314 E(NOE )=14.140 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1633.548 E(kin)=784.759 temperature=978.708 | | Etotal =848.789 grad(E)=67.809 E(BOND)=276.764 E(ANGL)=423.338 | | E(IMPR)=92.831 E(VDW )=14.779 E(CDIH)=28.889 E(NOE )=12.188 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1619.060 E(kin)=828.301 temperature=1033.011 | | Etotal =790.759 grad(E)=67.541 E(BOND)=305.508 E(ANGL)=332.770 | | E(IMPR)=91.788 E(VDW )=13.727 E(CDIH)=29.475 E(NOE )=17.491 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1605.823 E(kin)=819.036 temperature=1021.456 | | Etotal =786.787 grad(E)=68.721 E(BOND)=307.239 E(ANGL)=360.911 | | E(IMPR)=72.808 E(VDW )=14.108 E(CDIH)=18.244 E(NOE )=13.477 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1601.758 E(kin)=774.293 temperature=965.655 | | Etotal =827.466 grad(E)=71.582 E(BOND)=312.247 E(ANGL)=402.754 | | E(IMPR)=70.806 E(VDW )=15.120 E(CDIH)=12.515 E(NOE )=14.024 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1614.486 E(kin)=834.903 temperature=1041.245 | | Etotal =779.583 grad(E)=65.388 E(BOND)=272.135 E(ANGL)=368.080 | | E(IMPR)=80.833 E(VDW )=15.796 E(CDIH)=19.012 E(NOE )=23.728 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1620.957 E(kin)=794.337 temperature=990.654 | | Etotal =826.620 grad(E)=66.081 E(BOND)=302.133 E(ANGL)=385.951 | | E(IMPR)=85.055 E(VDW )=16.093 E(CDIH)=20.145 E(NOE )=17.242 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1643.907 E(kin)=811.057 temperature=1011.505 | | Etotal =832.850 grad(E)=66.516 E(BOND)=292.150 E(ANGL)=386.983 | | E(IMPR)=96.986 E(VDW )=17.000 E(CDIH)=22.483 E(NOE )=17.248 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1655.766 E(kin)=793.894 temperature=990.100 | | Etotal =861.873 grad(E)=68.815 E(BOND)=292.770 E(ANGL)=422.901 | | E(IMPR)=85.357 E(VDW )=18.508 E(CDIH)=22.106 E(NOE )=20.232 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1627.601 E(kin)=855.010 temperature=1066.321 | | Etotal =772.592 grad(E)=65.533 E(BOND)=273.366 E(ANGL)=376.130 | | E(IMPR)=73.138 E(VDW )=17.095 E(CDIH)=18.214 E(NOE )=14.650 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1615.459 E(kin)=793.106 temperature=989.118 | | Etotal =822.353 grad(E)=64.951 E(BOND)=266.536 E(ANGL)=423.463 | | E(IMPR)=79.720 E(VDW )=16.461 E(CDIH)=16.841 E(NOE )=19.332 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1597.995 E(kin)=827.323 temperature=1031.791 | | Etotal =770.672 grad(E)=65.241 E(BOND)=290.255 E(ANGL)=355.357 | | E(IMPR)=70.157 E(VDW )=14.310 E(CDIH)=15.285 E(NOE )=25.308 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1609.604 E(kin)=763.073 temperature=951.663 | | Etotal =846.530 grad(E)=66.137 E(BOND)=263.913 E(ANGL)=452.648 | | E(IMPR)=72.895 E(VDW )=15.406 E(CDIH)=23.636 E(NOE )=18.032 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1605.445 E(kin)=819.518 temperature=1022.057 | | Etotal =785.927 grad(E)=64.068 E(BOND)=256.764 E(ANGL)=363.833 | | E(IMPR)=95.715 E(VDW )=16.288 E(CDIH)=25.797 E(NOE )=27.529 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1594.531 E(kin)=791.339 temperature=986.914 | | Etotal =803.193 grad(E)=67.548 E(BOND)=293.150 E(ANGL)=371.415 | | E(IMPR)=85.673 E(VDW )=16.323 E(CDIH)=18.840 E(NOE )=17.791 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1616.228 E(kin)=790.891 temperature=986.355 | | Etotal =825.337 grad(E)=65.343 E(BOND)=278.438 E(ANGL)=405.280 | | E(IMPR)=84.230 E(VDW )=18.426 E(CDIH)=21.880 E(NOE )=17.083 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1590.184 E(kin)=814.074 temperature=1015.267 | | Etotal =776.111 grad(E)=65.497 E(BOND)=284.546 E(ANGL)=349.071 | | E(IMPR)=88.475 E(VDW )=19.001 E(CDIH)=13.286 E(NOE )=21.732 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1592.661 E(kin)=802.965 temperature=1001.413 | | Etotal =789.696 grad(E)=67.200 E(BOND)=285.855 E(ANGL)=376.434 | | E(IMPR)=75.408 E(VDW )=18.791 E(CDIH)=14.257 E(NOE )=18.950 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1616.968 E(kin)=811.136 temperature=1011.605 | | Etotal =805.832 grad(E)=67.120 E(BOND)=270.980 E(ANGL)=399.718 | | E(IMPR)=72.424 E(VDW )=18.557 E(CDIH)=20.502 E(NOE )=23.650 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1639.695 E(kin)=807.653 temperature=1007.260 | | Etotal =832.043 grad(E)=65.831 E(BOND)=255.566 E(ANGL)=456.648 | | E(IMPR)=69.448 E(VDW )=19.133 E(CDIH)=18.810 E(NOE )=12.437 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1619.440 E(kin)=774.699 temperature=966.162 | | Etotal =844.741 grad(E)=68.393 E(BOND)=276.795 E(ANGL)=429.489 | | E(IMPR)=70.008 E(VDW )=18.151 E(CDIH)=25.954 E(NOE )=24.344 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1617.743 E(kin)=807.919 temperature=1007.592 | | Etotal =809.823 grad(E)=67.170 E(BOND)=279.352 E(ANGL)=371.160 | | E(IMPR)=84.756 E(VDW )=18.483 E(CDIH)=29.232 E(NOE )=26.841 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1616.920 E(kin)=828.316 temperature=1033.030 | | Etotal =788.604 grad(E)=65.147 E(BOND)=241.042 E(ANGL)=407.139 | | E(IMPR)=84.579 E(VDW )=17.801 E(CDIH)=22.410 E(NOE )=15.633 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1614.257 E(kin)=786.130 temperature=980.417 | | Etotal =828.128 grad(E)=70.330 E(BOND)=301.724 E(ANGL)=406.367 | | E(IMPR)=78.892 E(VDW )=18.847 E(CDIH)=14.688 E(NOE )=7.610 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1602.532 E(kin)=808.475 temperature=1008.285 | | Etotal =794.057 grad(E)=66.119 E(BOND)=284.361 E(ANGL)=362.621 | | E(IMPR)=87.628 E(VDW )=17.712 E(CDIH)=18.254 E(NOE )=23.480 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1601.350 E(kin)=827.067 temperature=1031.473 | | Etotal =774.283 grad(E)=63.970 E(BOND)=267.699 E(ANGL)=383.824 | | E(IMPR)=80.521 E(VDW )=17.084 E(CDIH)=14.831 E(NOE )=10.323 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1599.602 E(kin)=830.510 temperature=1035.766 | | Etotal =769.092 grad(E)=65.855 E(BOND)=264.876 E(ANGL)=357.900 | | E(IMPR)=81.006 E(VDW )=16.319 E(CDIH)=13.892 E(NOE )=35.098 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1592.546 E(kin)=805.839 temperature=1004.998 | | Etotal =786.707 grad(E)=64.494 E(BOND)=253.828 E(ANGL)=384.300 | | E(IMPR)=89.159 E(VDW )=16.733 E(CDIH)=19.858 E(NOE )=22.829 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1602.611 E(kin)=817.427 temperature=1019.450 | | Etotal =785.184 grad(E)=64.742 E(BOND)=244.902 E(ANGL)=402.868 | | E(IMPR)=70.950 E(VDW )=18.438 E(CDIH)=28.634 E(NOE )=19.392 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1627.631 E(kin)=774.146 temperature=965.473 | | Etotal =853.485 grad(E)=67.382 E(BOND)=300.830 E(ANGL)=409.124 | | E(IMPR)=75.913 E(VDW )=19.065 E(CDIH)=25.956 E(NOE )=22.597 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1617.639 E(kin)=817.083 temperature=1019.021 | | Etotal =800.556 grad(E)=66.660 E(BOND)=305.861 E(ANGL)=357.992 | | E(IMPR)=85.245 E(VDW )=17.161 E(CDIH)=18.573 E(NOE )=15.724 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1602.022 E(kin)=790.276 temperature=985.589 | | Etotal =811.746 grad(E)=65.670 E(BOND)=265.150 E(ANGL)=401.733 | | E(IMPR)=81.879 E(VDW )=16.190 E(CDIH)=20.538 E(NOE )=26.256 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1575.891 E(kin)=840.502 temperature=1048.227 | | Etotal =735.390 grad(E)=65.504 E(BOND)=255.122 E(ANGL)=379.687 | | E(IMPR)=66.911 E(VDW )=15.537 E(CDIH)=9.254 E(NOE )=8.879 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1581.211 E(kin)=821.803 temperature=1024.907 | | Etotal =759.408 grad(E)=63.492 E(BOND)=266.349 E(ANGL)=365.373 | | E(IMPR)=71.485 E(VDW )=17.467 E(CDIH)=20.130 E(NOE )=18.605 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1613.948 E(kin)=793.521 temperature=989.635 | | Etotal =820.428 grad(E)=67.571 E(BOND)=272.206 E(ANGL)=400.541 | | E(IMPR)=75.183 E(VDW )=19.190 E(CDIH)=30.047 E(NOE )=23.261 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1630.236 E(kin)=803.578 temperature=1002.178 | | Etotal =826.658 grad(E)=66.193 E(BOND)=277.527 E(ANGL)=393.480 | | E(IMPR)=84.705 E(VDW )=21.179 E(CDIH)=31.707 E(NOE )=18.060 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1625.116 E(kin)=756.953 temperature=944.030 | | Etotal =868.163 grad(E)=69.755 E(BOND)=282.923 E(ANGL)=443.310 | | E(IMPR)=82.814 E(VDW )=20.227 E(CDIH)=21.109 E(NOE )=17.779 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1598.311 E(kin)=819.316 temperature=1021.806 | | Etotal =778.994 grad(E)=65.204 E(BOND)=288.179 E(ANGL)=344.229 | | E(IMPR)=84.202 E(VDW )=21.243 E(CDIH)=22.560 E(NOE )=18.581 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1622.788 E(kin)=836.805 temperature=1043.617 | | Etotal =785.983 grad(E)=66.395 E(BOND)=268.331 E(ANGL)=356.953 | | E(IMPR)=84.435 E(VDW )=21.946 E(CDIH)=26.563 E(NOE )=27.755 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1622.758 E(kin)=790.552 temperature=985.933 | | Etotal =832.206 grad(E)=66.731 E(BOND)=284.032 E(ANGL)=396.562 | | E(IMPR)=76.017 E(VDW )=22.957 E(CDIH)=28.457 E(NOE )=24.181 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1588.949 E(kin)=780.033 temperature=972.814 | | Etotal =808.915 grad(E)=68.582 E(BOND)=304.615 E(ANGL)=366.190 | | E(IMPR)=84.776 E(VDW )=21.984 E(CDIH)=23.653 E(NOE )=7.696 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1598.671 E(kin)=763.209 temperature=951.831 | | Etotal =835.462 grad(E)=69.260 E(BOND)=302.946 E(ANGL)=390.760 | | E(IMPR)=76.251 E(VDW )=20.739 E(CDIH)=22.595 E(NOE )=22.171 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1603.616 E(kin)=789.095 temperature=984.116 | | Etotal =814.521 grad(E)=69.074 E(BOND)=269.950 E(ANGL)=400.465 | | E(IMPR)=82.828 E(VDW )=19.872 E(CDIH)=30.127 E(NOE )=11.278 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1623.393 E(kin)=851.087 temperature=1061.429 | | Etotal =772.306 grad(E)=64.190 E(BOND)=261.825 E(ANGL)=361.282 | | E(IMPR)=76.670 E(VDW )=18.880 E(CDIH)=36.398 E(NOE )=17.251 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1641.281 E(kin)=810.505 temperature=1010.817 | | Etotal =830.776 grad(E)=68.039 E(BOND)=300.286 E(ANGL)=354.757 | | E(IMPR)=103.809 E(VDW )=19.052 E(CDIH)=33.885 E(NOE )=18.990 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1621.150 E(kin)=808.830 temperature=1008.727 | | Etotal =812.320 grad(E)=64.839 E(BOND)=270.193 E(ANGL)=411.289 | | E(IMPR)=68.262 E(VDW )=19.304 E(CDIH)=31.407 E(NOE )=11.864 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1585.629 E(kin)=752.439 temperature=938.400 | | Etotal =833.190 grad(E)=65.574 E(BOND)=282.279 E(ANGL)=409.242 | | E(IMPR)=76.985 E(VDW )=19.488 E(CDIH)=28.829 E(NOE )=16.367 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1636.569 E(kin)=797.510 temperature=994.610 | | Etotal =839.059 grad(E)=63.005 E(BOND)=294.764 E(ANGL)=407.266 | | E(IMPR)=64.280 E(VDW )=19.515 E(CDIH)=28.201 E(NOE )=25.035 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1626.160 E(kin)=799.992 temperature=997.705 | | Etotal =826.169 grad(E)=66.120 E(BOND)=270.702 E(ANGL)=414.349 | | E(IMPR)=77.577 E(VDW )=20.659 E(CDIH)=22.654 E(NOE )=20.227 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1647.909 E(kin)=796.977 temperature=993.946 | | Etotal =850.932 grad(E)=68.695 E(BOND)=308.081 E(ANGL)=397.008 | | E(IMPR)=92.699 E(VDW )=23.280 E(CDIH)=16.152 E(NOE )=13.712 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1610.773 E(kin)=805.849 temperature=1005.010 | | Etotal =804.924 grad(E)=64.928 E(BOND)=278.687 E(ANGL)=408.216 | | E(IMPR)=61.186 E(VDW )=24.225 E(CDIH)=19.602 E(NOE )=13.008 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1604.649 E(kin)=798.211 temperature=995.485 | | Etotal =806.437 grad(E)=66.235 E(BOND)=346.330 E(ANGL)=318.701 | | E(IMPR)=89.239 E(VDW )=24.667 E(CDIH)=15.995 E(NOE )=11.506 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1630.493 E(kin)=800.515 temperature=998.358 | | Etotal =829.978 grad(E)=68.895 E(BOND)=323.583 E(ANGL)=354.587 | | E(IMPR)=82.844 E(VDW )=25.471 E(CDIH)=22.115 E(NOE )=21.379 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1609.082 E(kin)=790.459 temperature=985.817 | | Etotal =818.623 grad(E)=66.283 E(BOND)=258.756 E(ANGL)=415.911 | | E(IMPR)=75.821 E(VDW )=26.131 E(CDIH)=20.711 E(NOE )=21.293 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1637.294 E(kin)=801.890 temperature=1000.073 | | Etotal =835.404 grad(E)=66.953 E(BOND)=306.456 E(ANGL)=394.001 | | E(IMPR)=70.751 E(VDW )=28.415 E(CDIH)=20.551 E(NOE )=15.230 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1635.973 E(kin)=773.674 temperature=964.884 | | Etotal =862.298 grad(E)=70.176 E(BOND)=337.792 E(ANGL)=349.834 | | E(IMPR)=94.686 E(VDW )=28.820 E(CDIH)=26.277 E(NOE )=24.889 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1642.967 E(kin)=840.832 temperature=1048.640 | | Etotal =802.135 grad(E)=66.118 E(BOND)=256.009 E(ANGL)=382.487 | | E(IMPR)=90.610 E(VDW )=29.082 E(CDIH)=28.139 E(NOE )=15.807 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1630.228 E(kin)=796.390 temperature=993.213 | | Etotal =833.839 grad(E)=67.727 E(BOND)=306.341 E(ANGL)=371.944 | | E(IMPR)=91.479 E(VDW )=27.361 E(CDIH)=22.584 E(NOE )=14.132 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1632.749 E(kin)=788.840 temperature=983.798 | | Etotal =843.909 grad(E)=67.069 E(BOND)=306.929 E(ANGL)=392.393 | | E(IMPR)=82.385 E(VDW )=26.321 E(CDIH)=21.259 E(NOE )=14.623 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1620.430 E(kin)=797.848 temperature=995.031 | | Etotal =822.583 grad(E)=64.901 E(BOND)=261.862 E(ANGL)=425.171 | | E(IMPR)=79.338 E(VDW )=24.008 E(CDIH)=17.865 E(NOE )=14.338 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1609.892 E(kin)=844.173 temperature=1052.806 | | Etotal =765.718 grad(E)=65.367 E(BOND)=287.699 E(ANGL)=350.957 | | E(IMPR)=62.132 E(VDW )=22.623 E(CDIH)=22.480 E(NOE )=19.827 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1595.761 E(kin)=799.573 temperature=997.183 | | Etotal =796.188 grad(E)=68.473 E(BOND)=288.847 E(ANGL)=377.266 | | E(IMPR)=74.183 E(VDW )=20.906 E(CDIH)=21.610 E(NOE )=13.376 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1607.885 E(kin)=839.957 temperature=1047.548 | | Etotal =767.928 grad(E)=67.852 E(BOND)=277.959 E(ANGL)=371.165 | | E(IMPR)=59.140 E(VDW )=21.189 E(CDIH)=26.579 E(NOE )=11.896 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1615.767 E(kin)=792.569 temperature=988.449 | | Etotal =823.197 grad(E)=70.082 E(BOND)=276.163 E(ANGL)=390.256 | | E(IMPR)=92.246 E(VDW )=22.231 E(CDIH)=27.019 E(NOE )=15.282 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1632.818 E(kin)=756.763 temperature=943.793 | | Etotal =876.055 grad(E)=73.258 E(BOND)=282.978 E(ANGL)=443.026 | | E(IMPR)=90.682 E(VDW )=20.434 E(CDIH)=25.934 E(NOE )=13.000 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1604.014 E(kin)=814.036 temperature=1015.221 | | Etotal =789.978 grad(E)=69.969 E(BOND)=292.951 E(ANGL)=365.253 | | E(IMPR)=76.798 E(VDW )=19.558 E(CDIH)=21.515 E(NOE )=13.902 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1641.048 E(kin)=777.316 temperature=969.426 | | Etotal =863.732 grad(E)=73.337 E(BOND)=327.191 E(ANGL)=380.536 | | E(IMPR)=97.438 E(VDW )=17.055 E(CDIH)=18.588 E(NOE )=22.923 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1642.451 E(kin)=816.695 temperature=1018.537 | | Etotal =825.756 grad(E)=71.823 E(BOND)=356.014 E(ANGL)=336.813 | | E(IMPR)=76.702 E(VDW )=18.269 E(CDIH)=26.701 E(NOE )=11.257 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1652.054 E(kin)=780.033 temperature=972.814 | | Etotal =872.021 grad(E)=73.804 E(BOND)=308.209 E(ANGL)=423.413 | | E(IMPR)=79.958 E(VDW )=17.376 E(CDIH)=24.488 E(NOE )=18.577 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1644.742 E(kin)=804.151 temperature=1002.893 | | Etotal =840.591 grad(E)=71.802 E(BOND)=314.055 E(ANGL)=383.787 | | E(IMPR)=80.433 E(VDW )=17.532 E(CDIH)=26.339 E(NOE )=18.445 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1627.948 E(kin)=746.465 temperature=930.950 | | Etotal =881.483 grad(E)=73.418 E(BOND)=310.512 E(ANGL)=424.258 | | E(IMPR)=88.040 E(VDW )=20.171 E(CDIH)=22.751 E(NOE )=15.750 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1645.405 E(kin)=819.615 temperature=1022.178 | | Etotal =825.790 grad(E)=70.784 E(BOND)=290.383 E(ANGL)=390.191 | | E(IMPR)=83.177 E(VDW )=22.310 E(CDIH)=20.183 E(NOE )=19.546 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1630.044 E(kin)=811.908 temperature=1012.567 | | Etotal =818.136 grad(E)=72.478 E(BOND)=292.507 E(ANGL)=369.297 | | E(IMPR)=88.438 E(VDW )=23.101 E(CDIH)=26.587 E(NOE )=18.205 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1640.328 E(kin)=788.184 temperature=982.980 | | Etotal =852.144 grad(E)=71.373 E(BOND)=293.680 E(ANGL)=394.796 | | E(IMPR)=105.003 E(VDW )=23.222 E(CDIH)=20.598 E(NOE )=14.847 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1598.012 E(kin)=820.507 temperature=1023.291 | | Etotal =777.505 grad(E)=67.859 E(BOND)=283.002 E(ANGL)=359.856 | | E(IMPR)=79.254 E(VDW )=24.728 E(CDIH)=16.424 E(NOE )=14.240 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1608.447 E(kin)=826.000 temperature=1030.142 | | Etotal =782.447 grad(E)=72.337 E(BOND)=294.350 E(ANGL)=351.363 | | E(IMPR)=72.097 E(VDW )=25.657 E(CDIH)=23.217 E(NOE )=15.765 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1625.875 E(kin)=811.178 temperature=1011.656 | | Etotal =814.697 grad(E)=68.543 E(BOND)=280.780 E(ANGL)=375.873 | | E(IMPR)=87.709 E(VDW )=29.511 E(CDIH)=22.458 E(NOE )=18.367 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1633.906 E(kin)=803.897 temperature=1002.576 | | Etotal =830.009 grad(E)=72.825 E(BOND)=324.375 E(ANGL)=363.777 | | E(IMPR)=75.105 E(VDW )=28.935 E(CDIH)=20.118 E(NOE )=17.700 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1642.474 E(kin)=826.137 temperature=1030.312 | | Etotal =816.337 grad(E)=70.496 E(BOND)=289.381 E(ANGL)=373.681 | | E(IMPR)=85.142 E(VDW )=27.231 E(CDIH)=23.758 E(NOE )=17.144 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1629.407 E(kin)=806.238 temperature=1005.495 | | Etotal =823.170 grad(E)=70.379 E(BOND)=305.770 E(ANGL)=357.951 | | E(IMPR)=95.983 E(VDW )=25.598 E(CDIH)=22.687 E(NOE )=15.180 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1617.510 E(kin)=782.892 temperature=976.380 | | Etotal =834.618 grad(E)=72.135 E(BOND)=315.831 E(ANGL)=381.511 | | E(IMPR)=76.941 E(VDW )=22.143 E(CDIH)=19.291 E(NOE )=18.901 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1624.584 E(kin)=826.980 temperature=1031.364 | | Etotal =797.604 grad(E)=71.289 E(BOND)=298.080 E(ANGL)=362.446 | | E(IMPR)=76.989 E(VDW )=19.565 E(CDIH)=22.755 E(NOE )=17.769 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1640.951 E(kin)=820.711 temperature=1023.545 | | Etotal =820.240 grad(E)=71.538 E(BOND)=313.851 E(ANGL)=355.938 | | E(IMPR)=84.727 E(VDW )=17.619 E(CDIH)=27.457 E(NOE )=20.647 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1631.154 E(kin)=821.698 temperature=1024.776 | | Etotal =809.456 grad(E)=68.793 E(BOND)=284.177 E(ANGL)=378.472 | | E(IMPR)=80.041 E(VDW )=17.486 E(CDIH)=33.815 E(NOE )=15.465 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1632.043 E(kin)=801.327 temperature=999.371 | | Etotal =830.716 grad(E)=69.228 E(BOND)=310.471 E(ANGL)=369.499 | | E(IMPR)=85.795 E(VDW )=18.268 E(CDIH)=30.091 E(NOE )=16.592 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1626.159 E(kin)=837.130 temperature=1044.022 | | Etotal =789.029 grad(E)=68.682 E(BOND)=275.655 E(ANGL)=382.385 | | E(IMPR)=66.196 E(VDW )=17.770 E(CDIH)=31.833 E(NOE )=15.191 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1631.560 E(kin)=773.004 temperature=964.048 | | Etotal =858.556 grad(E)=71.363 E(BOND)=315.475 E(ANGL)=406.656 | | E(IMPR)=72.510 E(VDW )=17.580 E(CDIH)=28.125 E(NOE )=18.211 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1608.191 E(kin)=826.703 temperature=1031.019 | | Etotal =781.488 grad(E)=68.661 E(BOND)=268.639 E(ANGL)=367.185 | | E(IMPR)=86.661 E(VDW )=15.655 E(CDIH)=28.642 E(NOE )=14.705 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1617.292 E(kin)=766.076 temperature=955.408 | | Etotal =851.216 grad(E)=71.014 E(BOND)=297.629 E(ANGL)=395.988 | | E(IMPR)=88.072 E(VDW )=16.289 E(CDIH)=35.215 E(NOE )=18.023 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1635.629 E(kin)=805.695 temperature=1004.819 | | Etotal =829.933 grad(E)=70.527 E(BOND)=320.136 E(ANGL)=352.154 | | E(IMPR)=91.413 E(VDW )=15.697 E(CDIH)=30.355 E(NOE )=20.178 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1618.324 E(kin)=807.271 temperature=1006.783 | | Etotal =811.054 grad(E)=69.352 E(BOND)=259.437 E(ANGL)=407.097 | | E(IMPR)=86.787 E(VDW )=15.766 E(CDIH)=29.152 E(NOE )=12.815 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1626.781 E(kin)=807.438 temperature=1006.992 | | Etotal =819.344 grad(E)=70.044 E(BOND)=295.518 E(ANGL)=384.741 | | E(IMPR)=85.750 E(VDW )=15.572 E(CDIH)=23.358 E(NOE )=14.404 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1625.088 E(kin)=781.029 temperature=974.057 | | Etotal =844.058 grad(E)=71.652 E(BOND)=320.622 E(ANGL)=384.964 | | E(IMPR)=81.673 E(VDW )=15.949 E(CDIH)=21.932 E(NOE )=18.920 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1630.131 E(kin)=816.863 temperature=1018.746 | | Etotal =813.268 grad(E)=70.141 E(BOND)=325.683 E(ANGL)=344.061 | | E(IMPR)=82.260 E(VDW )=16.695 E(CDIH)=25.686 E(NOE )=18.882 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1641.103 E(kin)=817.354 temperature=1019.359 | | Etotal =823.749 grad(E)=70.400 E(BOND)=289.703 E(ANGL)=384.108 | | E(IMPR)=93.009 E(VDW )=16.910 E(CDIH)=20.216 E(NOE )=19.803 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1625.303 E(kin)=799.058 temperature=996.542 | | Etotal =826.245 grad(E)=69.969 E(BOND)=276.008 E(ANGL)=396.596 | | E(IMPR)=84.723 E(VDW )=18.158 E(CDIH)=22.116 E(NOE )=28.644 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1617.540 E(kin)=846.666 temperature=1055.915 | | Etotal =770.874 grad(E)=65.735 E(BOND)=254.291 E(ANGL)=368.024 | | E(IMPR)=86.318 E(VDW )=20.695 E(CDIH)=25.370 E(NOE )=16.176 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1619.129 E(kin)=808.717 temperature=1008.587 | | Etotal =810.412 grad(E)=68.664 E(BOND)=256.337 E(ANGL)=400.223 | | E(IMPR)=91.679 E(VDW )=20.692 E(CDIH)=26.878 E(NOE )=14.603 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1608.820 E(kin)=846.550 temperature=1055.771 | | Etotal =762.270 grad(E)=65.729 E(BOND)=273.864 E(ANGL)=354.030 | | E(IMPR)=70.085 E(VDW )=22.409 E(CDIH)=20.695 E(NOE )=21.187 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1624.899 E(kin)=787.225 temperature=981.784 | | Etotal =837.674 grad(E)=68.959 E(BOND)=286.953 E(ANGL)=398.915 | | E(IMPR)=81.982 E(VDW )=24.070 E(CDIH)=23.718 E(NOE )=22.036 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1661.791 E(kin)=774.206 temperature=965.547 | | Etotal =887.584 grad(E)=73.048 E(BOND)=321.823 E(ANGL)=390.712 | | E(IMPR)=102.854 E(VDW )=26.897 E(CDIH)=25.547 E(NOE )=19.752 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1630.889 E(kin)=828.224 temperature=1032.915 | | Etotal =802.665 grad(E)=69.884 E(BOND)=306.187 E(ANGL)=349.576 | | E(IMPR)=81.508 E(VDW )=26.692 E(CDIH)=17.195 E(NOE )=21.507 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1614.133 E(kin)=837.899 temperature=1044.981 | | Etotal =776.234 grad(E)=69.107 E(BOND)=284.761 E(ANGL)=359.782 | | E(IMPR)=72.684 E(VDW )=26.973 E(CDIH)=17.867 E(NOE )=14.167 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1636.221 E(kin)=783.219 temperature=976.787 | | Etotal =853.002 grad(E)=70.714 E(BOND)=270.599 E(ANGL)=428.062 | | E(IMPR)=85.827 E(VDW )=28.094 E(CDIH)=24.156 E(NOE )=16.263 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1678.424 E(kin)=800.079 temperature=997.814 | | Etotal =878.345 grad(E)=73.660 E(BOND)=314.258 E(ANGL)=416.745 | | E(IMPR)=85.742 E(VDW )=28.542 E(CDIH)=23.136 E(NOE )=9.922 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1638.558 E(kin)=840.923 temperature=1048.752 | | Etotal =797.635 grad(E)=70.207 E(BOND)=291.287 E(ANGL)=349.303 | | E(IMPR)=90.660 E(VDW )=27.885 E(CDIH)=22.371 E(NOE )=16.130 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1613.022 E(kin)=799.572 temperature=997.182 | | Etotal =813.450 grad(E)=70.902 E(BOND)=310.314 E(ANGL)=335.952 | | E(IMPR)=92.624 E(VDW )=25.468 E(CDIH)=27.983 E(NOE )=21.110 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1636.211 E(kin)=811.818 temperature=1012.454 | | Etotal =824.393 grad(E)=70.685 E(BOND)=288.623 E(ANGL)=382.376 | | E(IMPR)=88.364 E(VDW )=23.390 E(CDIH)=23.982 E(NOE )=17.657 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1611.712 E(kin)=762.529 temperature=950.983 | | Etotal =849.183 grad(E)=74.431 E(BOND)=309.992 E(ANGL)=396.897 | | E(IMPR)=80.245 E(VDW )=21.475 E(CDIH)=25.286 E(NOE )=15.289 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1621.220 E(kin)=802.085 temperature=1000.316 | | Etotal =819.135 grad(E)=70.076 E(BOND)=309.570 E(ANGL)=355.495 | | E(IMPR)=86.085 E(VDW )=20.500 E(CDIH)=25.268 E(NOE )=22.216 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1653.569 E(kin)=831.332 temperature=1036.791 | | Etotal =822.237 grad(E)=70.867 E(BOND)=297.498 E(ANGL)=381.845 | | E(IMPR)=77.038 E(VDW )=22.105 E(CDIH)=20.300 E(NOE )=23.451 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1600.807 E(kin)=812.271 temperature=1013.020 | | Etotal =788.536 grad(E)=71.161 E(BOND)=274.032 E(ANGL)=389.130 | | E(IMPR)=74.286 E(VDW )=22.333 E(CDIH)=17.459 E(NOE )=11.297 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1613.596 E(kin)=810.052 temperature=1010.252 | | Etotal =803.544 grad(E)=69.855 E(BOND)=273.246 E(ANGL)=376.409 | | E(IMPR)=75.751 E(VDW )=24.243 E(CDIH)=28.581 E(NOE )=25.313 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1669.487 E(kin)=759.350 temperature=947.020 | | Etotal =910.137 grad(E)=75.558 E(BOND)=337.389 E(ANGL)=420.317 | | E(IMPR)=71.964 E(VDW )=24.190 E(CDIH)=36.766 E(NOE )=19.510 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1654.606 E(kin)=828.833 temperature=1033.675 | | Etotal =825.772 grad(E)=70.331 E(BOND)=283.645 E(ANGL)=375.975 | | E(IMPR)=82.936 E(VDW )=22.693 E(CDIH)=36.670 E(NOE )=23.853 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1647.975 E(kin)=819.562 temperature=1022.112 | | Etotal =828.414 grad(E)=71.329 E(BOND)=290.318 E(ANGL)=370.667 | | E(IMPR)=94.761 E(VDW )=18.866 E(CDIH)=32.529 E(NOE )=21.272 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1669.750 E(kin)=792.280 temperature=988.088 | | Etotal =877.470 grad(E)=72.465 E(BOND)=321.403 E(ANGL)=370.925 | | E(IMPR)=92.151 E(VDW )=18.407 E(CDIH)=49.744 E(NOE )=24.840 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1688.278 E(kin)=820.731 temperature=1023.570 | | Etotal =867.547 grad(E)=73.513 E(BOND)=275.901 E(ANGL)=399.796 | | E(IMPR)=102.626 E(VDW )=16.957 E(CDIH)=51.026 E(NOE )=21.242 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1673.939 E(kin)=886.447 temperature=1105.527 | | Etotal =787.492 grad(E)=67.855 E(BOND)=245.657 E(ANGL)=375.818 | | E(IMPR)=91.780 E(VDW )=16.748 E(CDIH)=33.954 E(NOE )=23.536 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1624.383 E(kin)=771.548 temperature=962.232 | | Etotal =852.835 grad(E)=71.483 E(BOND)=308.826 E(ANGL)=400.693 | | E(IMPR)=76.417 E(VDW )=16.882 E(CDIH)=33.359 E(NOE )=16.658 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1614.352 E(kin)=844.966 temperature=1053.795 | | Etotal =769.386 grad(E)=68.955 E(BOND)=284.940 E(ANGL)=339.970 | | E(IMPR)=81.093 E(VDW )=20.563 E(CDIH)=21.842 E(NOE )=20.979 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1627.556 E(kin)=759.668 temperature=947.416 | | Etotal =867.888 grad(E)=72.273 E(BOND)=288.252 E(ANGL)=425.581 | | E(IMPR)=70.848 E(VDW )=23.304 E(CDIH)=30.742 E(NOE )=29.161 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1624.375 E(kin)=790.856 temperature=986.312 | | Etotal =833.519 grad(E)=68.541 E(BOND)=287.184 E(ANGL)=387.662 | | E(IMPR)=91.355 E(VDW )=24.187 E(CDIH)=22.222 E(NOE )=20.909 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1636.738 E(kin)=821.981 temperature=1025.130 | | Etotal =814.757 grad(E)=68.446 E(BOND)=291.460 E(ANGL)=386.815 | | E(IMPR)=75.047 E(VDW )=21.952 E(CDIH)=27.352 E(NOE )=12.131 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1610.408 E(kin)=798.923 temperature=996.373 | | Etotal =811.485 grad(E)=68.962 E(BOND)=296.029 E(ANGL)=387.474 | | E(IMPR)=68.428 E(VDW )=19.478 E(CDIH)=22.006 E(NOE )=18.071 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1612.903 E(kin)=839.433 temperature=1046.895 | | Etotal =773.469 grad(E)=67.180 E(BOND)=284.574 E(ANGL)=362.804 | | E(IMPR)=75.951 E(VDW )=18.309 E(CDIH)=12.369 E(NOE )=19.462 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1615.138 E(kin)=755.854 temperature=942.659 | | Etotal =859.284 grad(E)=69.357 E(BOND)=335.892 E(ANGL)=368.084 | | E(IMPR)=77.914 E(VDW )=19.734 E(CDIH)=26.401 E(NOE )=31.260 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1659.296 E(kin)=858.972 temperature=1071.263 | | Etotal =800.323 grad(E)=68.396 E(BOND)=295.309 E(ANGL)=355.194 | | E(IMPR)=71.020 E(VDW )=20.035 E(CDIH)=34.712 E(NOE )=24.053 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1637.829 E(kin)=769.571 temperature=959.766 | | Etotal =868.259 grad(E)=70.608 E(BOND)=267.639 E(ANGL)=441.184 | | E(IMPR)=81.407 E(VDW )=21.252 E(CDIH)=36.221 E(NOE )=20.556 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1620.283 E(kin)=770.084 temperature=960.406 | | Etotal =850.199 grad(E)=70.171 E(BOND)=317.167 E(ANGL)=381.942 | | E(IMPR)=77.423 E(VDW )=19.924 E(CDIH)=37.725 E(NOE )=16.018 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1617.596 E(kin)=834.462 temperature=1040.695 | | Etotal =783.134 grad(E)=65.467 E(BOND)=275.498 E(ANGL)=364.939 | | E(IMPR)=76.102 E(VDW )=18.193 E(CDIH)=36.334 E(NOE )=12.068 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1632.922 E(kin)=787.331 temperature=981.916 | | Etotal =845.591 grad(E)=69.238 E(BOND)=293.629 E(ANGL)=399.117 | | E(IMPR)=85.639 E(VDW )=14.771 E(CDIH)=29.253 E(NOE )=23.182 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1651.363 E(kin)=751.022 temperature=936.633 | | Etotal =900.341 grad(E)=70.564 E(BOND)=305.389 E(ANGL)=449.934 | | E(IMPR)=82.033 E(VDW )=13.446 E(CDIH)=27.445 E(NOE )=22.094 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1627.979 E(kin)=793.106 temperature=989.118 | | Etotal =834.873 grad(E)=68.793 E(BOND)=285.432 E(ANGL)=390.508 | | E(IMPR)=81.136 E(VDW )=14.824 E(CDIH)=32.329 E(NOE )=30.645 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1627.851 E(kin)=802.413 temperature=1000.725 | | Etotal =825.438 grad(E)=69.819 E(BOND)=267.302 E(ANGL)=430.400 | | E(IMPR)=75.237 E(VDW )=15.131 E(CDIH)=31.894 E(NOE )=5.473 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1631.376 E(kin)=828.217 temperature=1032.907 | | Etotal =803.158 grad(E)=68.844 E(BOND)=282.487 E(ANGL)=378.271 | | E(IMPR)=77.955 E(VDW )=14.508 E(CDIH)=33.169 E(NOE )=16.767 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1601.747 E(kin)=781.669 temperature=974.855 | | Etotal =820.078 grad(E)=68.265 E(BOND)=279.756 E(ANGL)=393.808 | | E(IMPR)=79.309 E(VDW )=13.660 E(CDIH)=36.361 E(NOE )=17.184 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3016.165 E(kin)=765.390 temperature=954.552 | | Etotal =2250.776 grad(E)=160.712 E(BOND)=296.733 E(ANGL)=993.037 | | E(IMPR)=886.556 E(VDW )=12.454 E(CDIH)=41.640 E(NOE )=20.356 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1838.581 E(kin)=839.699 temperature=1047.227 | | Etotal =998.882 grad(E)=101.805 E(BOND)=291.646 E(ANGL)=461.242 | | E(IMPR)=155.581 E(VDW )=14.561 E(CDIH)=42.709 E(NOE )=33.142 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1724.403 E(kin)=821.375 temperature=1024.373 | | Etotal =903.028 grad(E)=95.669 E(BOND)=280.170 E(ANGL)=394.943 | | E(IMPR)=169.064 E(VDW )=15.354 E(CDIH)=26.408 E(NOE )=17.089 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1705.551 E(kin)=762.199 temperature=950.573 | | Etotal =943.352 grad(E)=98.623 E(BOND)=318.118 E(ANGL)=438.061 | | E(IMPR)=132.528 E(VDW )=15.254 E(CDIH)=27.516 E(NOE )=11.874 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1698.165 E(kin)=847.098 temperature=1056.454 | | Etotal =851.066 grad(E)=96.100 E(BOND)=269.341 E(ANGL)=386.615 | | E(IMPR)=133.403 E(VDW )=18.154 E(CDIH)=23.237 E(NOE )=20.316 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1720.630 E(kin)=852.133 temperature=1062.733 | | Etotal =868.497 grad(E)=91.571 E(BOND)=287.495 E(ANGL)=377.460 | | E(IMPR)=139.388 E(VDW )=19.207 E(CDIH)=26.226 E(NOE )=18.722 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1714.356 E(kin)=747.478 temperature=932.213 | | Etotal =966.878 grad(E)=98.629 E(BOND)=337.579 E(ANGL)=450.446 | | E(IMPR)=113.881 E(VDW )=18.836 E(CDIH)=21.600 E(NOE )=24.536 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1692.866 E(kin)=734.324 temperature=915.809 | | Etotal =958.541 grad(E)=101.168 E(BOND)=272.080 E(ANGL)=467.225 | | E(IMPR)=144.725 E(VDW )=18.567 E(CDIH)=23.612 E(NOE )=32.332 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1690.044 E(kin)=800.491 temperature=998.328 | | Etotal =889.553 grad(E)=95.340 E(BOND)=246.301 E(ANGL)=461.486 | | E(IMPR)=122.252 E(VDW )=19.047 E(CDIH)=18.083 E(NOE )=22.383 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1703.714 E(kin)=847.068 temperature=1056.416 | | Etotal =856.647 grad(E)=95.098 E(BOND)=274.128 E(ANGL)=412.517 | | E(IMPR)=115.978 E(VDW )=20.368 E(CDIH)=26.317 E(NOE )=7.339 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1691.056 E(kin)=775.759 temperature=967.484 | | Etotal =915.297 grad(E)=99.630 E(BOND)=302.619 E(ANGL)=419.793 | | E(IMPR)=127.780 E(VDW )=21.443 E(CDIH)=22.937 E(NOE )=20.725 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1709.316 E(kin)=847.890 temperature=1057.442 | | Etotal =861.426 grad(E)=93.845 E(BOND)=285.632 E(ANGL)=402.035 | | E(IMPR)=108.316 E(VDW )=22.964 E(CDIH)=21.087 E(NOE )=21.391 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1689.619 E(kin)=807.406 temperature=1006.952 | | Etotal =882.213 grad(E)=96.847 E(BOND)=283.176 E(ANGL)=408.709 | | E(IMPR)=136.818 E(VDW )=20.698 E(CDIH)=19.759 E(NOE )=13.053 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1683.615 E(kin)=778.265 temperature=970.609 | | Etotal =905.350 grad(E)=100.105 E(BOND)=252.487 E(ANGL)=457.619 | | E(IMPR)=132.134 E(VDW )=19.597 E(CDIH)=21.333 E(NOE )=22.181 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1691.377 E(kin)=843.023 temperature=1051.371 | | Etotal =848.354 grad(E)=94.106 E(BOND)=257.431 E(ANGL)=395.561 | | E(IMPR)=124.309 E(VDW )=17.087 E(CDIH)=28.167 E(NOE )=25.798 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1739.407 E(kin)=790.232 temperature=985.534 | | Etotal =949.175 grad(E)=104.245 E(BOND)=311.992 E(ANGL)=398.948 | | E(IMPR)=138.174 E(VDW )=14.922 E(CDIH)=31.772 E(NOE )=53.367 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1758.930 E(kin)=801.967 temperature=1000.168 | | Etotal =956.963 grad(E)=105.107 E(BOND)=271.030 E(ANGL)=468.513 | | E(IMPR)=136.016 E(VDW )=14.402 E(CDIH)=30.518 E(NOE )=36.486 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1718.149 E(kin)=807.861 temperature=1007.519 | | Etotal =910.288 grad(E)=98.443 E(BOND)=302.282 E(ANGL)=425.628 | | E(IMPR)=130.524 E(VDW )=13.832 E(CDIH)=23.974 E(NOE )=14.048 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1730.489 E(kin)=765.700 temperature=954.938 | | Etotal =964.789 grad(E)=106.704 E(BOND)=291.761 E(ANGL)=478.463 | | E(IMPR)=132.689 E(VDW )=15.938 E(CDIH)=28.330 E(NOE )=17.609 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1697.918 E(kin)=826.043 temperature=1030.195 | | Etotal =871.876 grad(E)=98.404 E(BOND)=275.242 E(ANGL)=392.807 | | E(IMPR)=125.222 E(VDW )=17.544 E(CDIH)=34.271 E(NOE )=26.789 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1702.330 E(kin)=748.558 temperature=933.560 | | Etotal =953.772 grad(E)=100.578 E(BOND)=304.783 E(ANGL)=448.498 | | E(IMPR)=130.138 E(VDW )=19.071 E(CDIH)=27.601 E(NOE )=23.680 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1696.693 E(kin)=814.352 temperature=1015.615 | | Etotal =882.341 grad(E)=96.123 E(BOND)=280.663 E(ANGL)=441.482 | | E(IMPR)=94.969 E(VDW )=20.030 E(CDIH)=29.407 E(NOE )=15.790 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1682.216 E(kin)=799.769 temperature=997.428 | | Etotal =882.446 grad(E)=94.673 E(BOND)=288.460 E(ANGL)=414.490 | | E(IMPR)=119.746 E(VDW )=20.263 E(CDIH)=21.951 E(NOE )=17.536 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1688.020 E(kin)=844.813 temperature=1053.604 | | Etotal =843.207 grad(E)=95.305 E(BOND)=269.872 E(ANGL)=390.719 | | E(IMPR)=121.169 E(VDW )=18.783 E(CDIH)=19.304 E(NOE )=23.361 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1707.235 E(kin)=820.215 temperature=1022.927 | | Etotal =887.019 grad(E)=98.110 E(BOND)=276.177 E(ANGL)=427.825 | | E(IMPR)=113.284 E(VDW )=17.792 E(CDIH)=23.622 E(NOE )=28.320 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1717.728 E(kin)=800.074 temperature=997.808 | | Etotal =917.655 grad(E)=98.133 E(BOND)=282.545 E(ANGL)=447.100 | | E(IMPR)=118.552 E(VDW )=18.870 E(CDIH)=22.740 E(NOE )=27.848 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1722.561 E(kin)=779.039 temperature=971.575 | | Etotal =943.522 grad(E)=99.366 E(BOND)=269.120 E(ANGL)=460.711 | | E(IMPR)=149.414 E(VDW )=21.092 E(CDIH)=17.909 E(NOE )=25.276 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1703.807 E(kin)=838.088 temperature=1045.217 | | Etotal =865.719 grad(E)=100.285 E(BOND)=281.234 E(ANGL)=390.277 | | E(IMPR)=136.339 E(VDW )=21.805 E(CDIH)=17.385 E(NOE )=18.680 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1684.978 E(kin)=844.842 temperature=1053.640 | | Etotal =840.136 grad(E)=92.403 E(BOND)=274.982 E(ANGL)=396.246 | | E(IMPR)=112.577 E(VDW )=21.052 E(CDIH)=19.163 E(NOE )=16.117 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1706.858 E(kin)=721.239 temperature=899.489 | | Etotal =985.620 grad(E)=102.571 E(BOND)=330.436 E(ANGL)=448.642 | | E(IMPR)=141.469 E(VDW )=20.373 E(CDIH)=22.615 E(NOE )=22.085 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1696.922 E(kin)=786.435 temperature=980.799 | | Etotal =910.487 grad(E)=94.643 E(BOND)=298.021 E(ANGL)=426.108 | | E(IMPR)=109.236 E(VDW )=20.322 E(CDIH)=24.442 E(NOE )=32.357 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1701.321 E(kin)=777.841 temperature=970.080 | | Etotal =923.480 grad(E)=96.359 E(BOND)=318.480 E(ANGL)=420.687 | | E(IMPR)=111.294 E(VDW )=20.783 E(CDIH)=25.888 E(NOE )=26.348 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1708.272 E(kin)=809.529 temperature=1009.600 | | Etotal =898.743 grad(E)=93.448 E(BOND)=248.395 E(ANGL)=455.482 | | E(IMPR)=112.593 E(VDW )=22.277 E(CDIH)=24.257 E(NOE )=35.741 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1725.496 E(kin)=790.631 temperature=986.031 | | Etotal =934.865 grad(E)=98.473 E(BOND)=250.646 E(ANGL)=501.427 | | E(IMPR)=111.491 E(VDW )=23.663 E(CDIH)=34.758 E(NOE )=12.880 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1722.546 E(kin)=823.255 temperature=1026.718 | | Etotal =899.291 grad(E)=93.239 E(BOND)=276.029 E(ANGL)=449.209 | | E(IMPR)=94.270 E(VDW )=24.402 E(CDIH)=40.623 E(NOE )=14.758 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1731.794 E(kin)=830.740 temperature=1036.053 | | Etotal =901.054 grad(E)=97.493 E(BOND)=272.707 E(ANGL)=414.335 | | E(IMPR)=131.674 E(VDW )=24.137 E(CDIH)=32.454 E(NOE )=25.747 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1730.378 E(kin)=791.864 temperature=987.569 | | Etotal =938.513 grad(E)=97.406 E(BOND)=303.997 E(ANGL)=441.895 | | E(IMPR)=120.987 E(VDW )=23.428 E(CDIH)=23.085 E(NOE )=25.122 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1708.281 E(kin)=783.966 temperature=977.719 | | Etotal =924.315 grad(E)=92.160 E(BOND)=292.967 E(ANGL)=453.618 | | E(IMPR)=106.219 E(VDW )=22.243 E(CDIH)=19.138 E(NOE )=30.130 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1733.878 E(kin)=816.079 temperature=1017.768 | | Etotal =917.799 grad(E)=100.035 E(BOND)=263.989 E(ANGL)=464.763 | | E(IMPR)=119.534 E(VDW )=23.521 E(CDIH)=19.571 E(NOE )=26.422 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1720.531 E(kin)=816.789 temperature=1018.654 | | Etotal =903.741 grad(E)=101.667 E(BOND)=308.922 E(ANGL)=420.889 | | E(IMPR)=105.076 E(VDW )=24.449 E(CDIH)=24.325 E(NOE )=20.081 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1724.911 E(kin)=783.106 temperature=976.647 | | Etotal =941.804 grad(E)=102.857 E(BOND)=321.115 E(ANGL)=424.952 | | E(IMPR)=126.975 E(VDW )=23.785 E(CDIH)=29.907 E(NOE )=15.070 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1725.345 E(kin)=833.456 temperature=1039.441 | | Etotal =891.889 grad(E)=96.422 E(BOND)=314.221 E(ANGL)=393.454 | | E(IMPR)=112.078 E(VDW )=24.024 E(CDIH)=32.484 E(NOE )=15.627 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1711.035 E(kin)=822.293 temperature=1025.518 | | Etotal =888.742 grad(E)=97.906 E(BOND)=269.786 E(ANGL)=381.112 | | E(IMPR)=157.028 E(VDW )=23.662 E(CDIH)=31.979 E(NOE )=25.175 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1697.639 E(kin)=832.401 temperature=1038.124 | | Etotal =865.238 grad(E)=97.325 E(BOND)=287.893 E(ANGL)=377.688 | | E(IMPR)=121.391 E(VDW )=22.502 E(CDIH)=24.985 E(NOE )=30.780 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1732.389 E(kin)=847.255 temperature=1056.650 | | Etotal =885.134 grad(E)=98.647 E(BOND)=323.895 E(ANGL)=386.248 | | E(IMPR)=108.794 E(VDW )=19.593 E(CDIH)=21.496 E(NOE )=25.107 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1690.768 E(kin)=789.074 temperature=984.090 | | Etotal =901.693 grad(E)=95.445 E(BOND)=266.806 E(ANGL)=434.179 | | E(IMPR)=134.104 E(VDW )=19.538 E(CDIH)=22.778 E(NOE )=24.289 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1715.338 E(kin)=773.329 temperature=964.453 | | Etotal =942.009 grad(E)=100.953 E(BOND)=301.164 E(ANGL)=435.204 | | E(IMPR)=145.333 E(VDW )=18.933 E(CDIH)=20.424 E(NOE )=20.953 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1706.671 E(kin)=856.809 temperature=1068.565 | | Etotal =849.862 grad(E)=96.793 E(BOND)=289.036 E(ANGL)=403.493 | | E(IMPR)=102.867 E(VDW )=18.300 E(CDIH)=24.250 E(NOE )=11.917 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1695.998 E(kin)=804.175 temperature=1002.922 | | Etotal =891.823 grad(E)=98.460 E(BOND)=255.977 E(ANGL)=447.270 | | E(IMPR)=129.948 E(VDW )=17.857 E(CDIH)=14.712 E(NOE )=26.059 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1698.301 E(kin)=792.633 temperature=988.529 | | Etotal =905.667 grad(E)=99.449 E(BOND)=279.478 E(ANGL)=431.987 | | E(IMPR)=136.274 E(VDW )=19.534 E(CDIH)=19.036 E(NOE )=19.357 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1700.652 E(kin)=783.266 temperature=976.846 | | Etotal =917.386 grad(E)=97.311 E(BOND)=315.668 E(ANGL)=420.568 | | E(IMPR)=121.720 E(VDW )=18.815 E(CDIH)=23.294 E(NOE )=17.321 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1678.550 E(kin)=792.464 temperature=988.318 | | Etotal =886.085 grad(E)=94.756 E(BOND)=297.958 E(ANGL)=417.623 | | E(IMPR)=116.131 E(VDW )=20.649 E(CDIH)=18.578 E(NOE )=15.146 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1664.334 E(kin)=802.043 temperature=1000.264 | | Etotal =862.290 grad(E)=94.149 E(BOND)=319.863 E(ANGL)=397.075 | | E(IMPR)=98.569 E(VDW )=21.268 E(CDIH)=16.483 E(NOE )=9.033 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1685.880 E(kin)=816.103 temperature=1017.799 | | Etotal =869.777 grad(E)=92.030 E(BOND)=256.053 E(ANGL)=426.392 | | E(IMPR)=119.780 E(VDW )=20.875 E(CDIH)=16.251 E(NOE )=30.425 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1673.733 E(kin)=812.023 temperature=1012.711 | | Etotal =861.709 grad(E)=92.122 E(BOND)=312.285 E(ANGL)=388.609 | | E(IMPR)=103.490 E(VDW )=20.853 E(CDIH)=11.079 E(NOE )=25.394 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1678.601 E(kin)=768.032 temperature=957.847 | | Etotal =910.569 grad(E)=95.244 E(BOND)=322.432 E(ANGL)=431.282 | | E(IMPR)=100.654 E(VDW )=21.476 E(CDIH)=20.532 E(NOE )=14.193 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1684.508 E(kin)=801.189 temperature=999.199 | | Etotal =883.319 grad(E)=94.571 E(BOND)=253.012 E(ANGL)=469.980 | | E(IMPR)=98.796 E(VDW )=20.235 E(CDIH)=32.276 E(NOE )=9.019 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1700.996 E(kin)=801.504 temperature=999.591 | | Etotal =899.492 grad(E)=95.673 E(BOND)=286.395 E(ANGL)=457.100 | | E(IMPR)=92.590 E(VDW )=18.935 E(CDIH)=21.392 E(NOE )=23.080 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1670.627 E(kin)=794.767 temperature=991.190 | | Etotal =875.860 grad(E)=95.773 E(BOND)=334.976 E(ANGL)=372.761 | | E(IMPR)=113.647 E(VDW )=18.115 E(CDIH)=15.083 E(NOE )=21.277 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1682.488 E(kin)=827.474 temperature=1031.979 | | Etotal =855.015 grad(E)=95.184 E(BOND)=274.863 E(ANGL)=415.636 | | E(IMPR)=114.498 E(VDW )=17.015 E(CDIH)=12.850 E(NOE )=20.153 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1681.192 E(kin)=746.917 temperature=931.514 | | Etotal =934.274 grad(E)=101.588 E(BOND)=319.890 E(ANGL)=442.772 | | E(IMPR)=116.508 E(VDW )=18.299 E(CDIH)=16.947 E(NOE )=19.858 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1674.696 E(kin)=773.372 temperature=964.507 | | Etotal =901.324 grad(E)=99.229 E(BOND)=337.630 E(ANGL)=414.369 | | E(IMPR)=94.115 E(VDW )=17.455 E(CDIH)=22.958 E(NOE )=14.798 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1670.342 E(kin)=822.162 temperature=1025.354 | | Etotal =848.181 grad(E)=94.340 E(BOND)=276.401 E(ANGL)=431.683 | | E(IMPR)=86.971 E(VDW )=17.736 E(CDIH)=18.892 E(NOE )=16.497 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1703.607 E(kin)=804.927 temperature=1003.860 | | Etotal =898.681 grad(E)=95.353 E(BOND)=316.084 E(ANGL)=415.631 | | E(IMPR)=96.692 E(VDW )=17.279 E(CDIH)=24.829 E(NOE )=28.165 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1709.678 E(kin)=828.967 temperature=1033.842 | | Etotal =880.710 grad(E)=91.210 E(BOND)=242.425 E(ANGL)=468.733 | | E(IMPR)=103.198 E(VDW )=17.562 E(CDIH)=34.549 E(NOE )=14.245 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1709.310 E(kin)=808.146 temperature=1007.875 | | Etotal =901.164 grad(E)=93.425 E(BOND)=318.526 E(ANGL)=389.998 | | E(IMPR)=108.560 E(VDW )=17.440 E(CDIH)=40.562 E(NOE )=26.077 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1739.800 E(kin)=796.736 temperature=993.645 | | Etotal =943.064 grad(E)=98.451 E(BOND)=346.136 E(ANGL)=428.843 | | E(IMPR)=87.944 E(VDW )=18.278 E(CDIH)=36.567 E(NOE )=25.295 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1709.677 E(kin)=813.552 temperature=1014.617 | | Etotal =896.125 grad(E)=93.511 E(BOND)=309.323 E(ANGL)=429.253 | | E(IMPR)=89.865 E(VDW )=18.692 E(CDIH)=22.282 E(NOE )=26.710 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1714.443 E(kin)=850.585 temperature=1060.803 | | Etotal =863.857 grad(E)=97.831 E(BOND)=275.640 E(ANGL)=419.333 | | E(IMPR)=104.548 E(VDW )=17.154 E(CDIH)=21.804 E(NOE )=25.378 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1691.718 E(kin)=778.305 temperature=970.659 | | Etotal =913.414 grad(E)=97.196 E(BOND)=303.203 E(ANGL)=450.366 | | E(IMPR)=100.372 E(VDW )=17.176 E(CDIH)=18.541 E(NOE )=23.756 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1718.213 E(kin)=799.243 temperature=996.771 | | Etotal =918.970 grad(E)=97.437 E(BOND)=280.221 E(ANGL)=433.987 | | E(IMPR)=133.626 E(VDW )=16.127 E(CDIH)=22.901 E(NOE )=32.109 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1695.278 E(kin)=836.490 temperature=1043.224 | | Etotal =858.788 grad(E)=96.088 E(BOND)=272.032 E(ANGL)=387.924 | | E(IMPR)=127.972 E(VDW )=14.830 E(CDIH)=23.596 E(NOE )=32.434 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1676.712 E(kin)=801.567 temperature=999.670 | | Etotal =875.145 grad(E)=98.083 E(BOND)=272.114 E(ANGL)=440.666 | | E(IMPR)=96.439 E(VDW )=13.779 E(CDIH)=19.184 E(NOE )=32.963 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1694.055 E(kin)=786.767 temperature=981.212 | | Etotal =907.288 grad(E)=100.192 E(BOND)=302.021 E(ANGL)=424.123 | | E(IMPR)=118.783 E(VDW )=13.554 E(CDIH)=24.569 E(NOE )=24.238 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1714.359 E(kin)=745.919 temperature=930.270 | | Etotal =968.439 grad(E)=98.580 E(BOND)=327.186 E(ANGL)=458.885 | | E(IMPR)=108.244 E(VDW )=13.288 E(CDIH)=29.776 E(NOE )=31.060 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1691.742 E(kin)=823.248 temperature=1026.709 | | Etotal =868.494 grad(E)=95.494 E(BOND)=296.896 E(ANGL)=418.167 | | E(IMPR)=104.703 E(VDW )=12.918 E(CDIH)=16.584 E(NOE )=19.226 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1681.285 E(kin)=803.253 temperature=1001.773 | | Etotal =878.032 grad(E)=96.621 E(BOND)=321.795 E(ANGL)=389.568 | | E(IMPR)=109.679 E(VDW )=12.783 E(CDIH)=14.854 E(NOE )=29.353 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1684.999 E(kin)=844.552 temperature=1053.279 | | Etotal =840.447 grad(E)=95.888 E(BOND)=285.778 E(ANGL)=402.680 | | E(IMPR)=103.600 E(VDW )=14.339 E(CDIH)=11.366 E(NOE )=22.684 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1693.847 E(kin)=809.009 temperature=1008.952 | | Etotal =884.838 grad(E)=97.611 E(BOND)=291.604 E(ANGL)=415.672 | | E(IMPR)=117.980 E(VDW )=15.516 E(CDIH)=7.614 E(NOE )=36.451 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1680.377 E(kin)=821.446 temperature=1024.462 | | Etotal =858.931 grad(E)=95.134 E(BOND)=277.539 E(ANGL)=432.093 | | E(IMPR)=95.576 E(VDW )=18.178 E(CDIH)=11.850 E(NOE )=23.696 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1699.599 E(kin)=791.120 temperature=986.642 | | Etotal =908.478 grad(E)=99.994 E(BOND)=292.515 E(ANGL)=415.366 | | E(IMPR)=132.054 E(VDW )=18.354 E(CDIH)=26.344 E(NOE )=23.845 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1698.590 E(kin)=856.812 temperature=1068.569 | | Etotal =841.778 grad(E)=95.440 E(BOND)=261.916 E(ANGL)=421.472 | | E(IMPR)=94.220 E(VDW )=17.275 E(CDIH)=26.010 E(NOE )=20.884 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1713.706 E(kin)=794.729 temperature=991.142 | | Etotal =918.977 grad(E)=100.109 E(BOND)=326.238 E(ANGL)=420.240 | | E(IMPR)=107.852 E(VDW )=16.314 E(CDIH)=21.393 E(NOE )=26.939 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1708.336 E(kin)=773.147 temperature=964.227 | | Etotal =935.189 grad(E)=102.582 E(BOND)=295.930 E(ANGL)=443.775 | | E(IMPR)=133.948 E(VDW )=17.768 E(CDIH)=18.884 E(NOE )=24.884 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1686.995 E(kin)=823.823 temperature=1027.427 | | Etotal =863.172 grad(E)=98.765 E(BOND)=287.593 E(ANGL)=402.205 | | E(IMPR)=105.969 E(VDW )=18.855 E(CDIH)=14.902 E(NOE )=33.648 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1685.063 E(kin)=844.502 temperature=1053.216 | | Etotal =840.561 grad(E)=96.236 E(BOND)=264.533 E(ANGL)=394.360 | | E(IMPR)=119.151 E(VDW )=20.981 E(CDIH)=14.353 E(NOE )=27.182 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1690.000 E(kin)=795.433 temperature=992.021 | | Etotal =894.566 grad(E)=102.173 E(BOND)=293.071 E(ANGL)=444.295 | | E(IMPR)=101.664 E(VDW )=22.611 E(CDIH)=15.867 E(NOE )=17.057 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1706.826 E(kin)=781.453 temperature=974.585 | | Etotal =925.373 grad(E)=102.155 E(BOND)=313.176 E(ANGL)=438.486 | | E(IMPR)=111.993 E(VDW )=21.105 E(CDIH)=17.881 E(NOE )=22.733 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1705.044 E(kin)=855.265 temperature=1066.640 | | Etotal =849.778 grad(E)=98.289 E(BOND)=278.860 E(ANGL)=403.963 | | E(IMPR)=108.606 E(VDW )=19.573 E(CDIH)=25.372 E(NOE )=13.404 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1727.564 E(kin)=797.941 temperature=995.148 | | Etotal =929.622 grad(E)=102.218 E(BOND)=314.987 E(ANGL)=432.778 | | E(IMPR)=115.574 E(VDW )=20.288 E(CDIH)=23.131 E(NOE )=22.864 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1715.092 E(kin)=807.337 temperature=1006.866 | | Etotal =907.755 grad(E)=104.305 E(BOND)=305.424 E(ANGL)=419.397 | | E(IMPR)=132.726 E(VDW )=20.817 E(CDIH)=17.147 E(NOE )=12.244 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1718.083 E(kin)=825.825 temperature=1029.924 | | Etotal =892.257 grad(E)=98.249 E(BOND)=304.863 E(ANGL)=415.110 | | E(IMPR)=101.588 E(VDW )=21.022 E(CDIH)=19.259 E(NOE )=30.415 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1702.561 E(kin)=796.192 temperature=992.966 | | Etotal =906.369 grad(E)=100.959 E(BOND)=362.576 E(ANGL)=389.820 | | E(IMPR)=99.213 E(VDW )=20.168 E(CDIH)=16.954 E(NOE )=17.639 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1736.532 E(kin)=797.166 temperature=994.181 | | Etotal =939.366 grad(E)=104.767 E(BOND)=306.274 E(ANGL)=442.337 | | E(IMPR)=128.029 E(VDW )=21.144 E(CDIH)=14.957 E(NOE )=26.626 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1721.055 E(kin)=819.196 temperature=1021.656 | | Etotal =901.859 grad(E)=101.723 E(BOND)=240.974 E(ANGL)=461.406 | | E(IMPR)=133.106 E(VDW )=23.048 E(CDIH)=22.418 E(NOE )=20.906 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1691.855 E(kin)=783.073 temperature=976.606 | | Etotal =908.781 grad(E)=99.873 E(BOND)=293.276 E(ANGL)=444.591 | | E(IMPR)=113.505 E(VDW )=23.351 E(CDIH)=19.288 E(NOE )=14.770 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1713.028 E(kin)=771.670 temperature=962.384 | | Etotal =941.358 grad(E)=100.020 E(BOND)=295.101 E(ANGL)=460.544 | | E(IMPR)=121.764 E(VDW )=22.985 E(CDIH)=20.392 E(NOE )=20.572 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1726.684 E(kin)=769.840 temperature=960.102 | | Etotal =956.844 grad(E)=106.954 E(BOND)=312.880 E(ANGL)=448.048 | | E(IMPR)=137.363 E(VDW )=23.224 E(CDIH)=18.279 E(NOE )=17.050 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1694.833 E(kin)=832.660 temperature=1038.447 | | Etotal =862.173 grad(E)=98.192 E(BOND)=330.891 E(ANGL)=378.464 | | E(IMPR)=95.795 E(VDW )=23.175 E(CDIH)=17.542 E(NOE )=16.306 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1696.988 E(kin)=794.750 temperature=991.168 | | Etotal =902.239 grad(E)=103.551 E(BOND)=314.562 E(ANGL)=415.284 | | E(IMPR)=121.657 E(VDW )=23.631 E(CDIH)=12.425 E(NOE )=14.679 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1689.606 E(kin)=792.886 temperature=988.844 | | Etotal =896.719 grad(E)=99.042 E(BOND)=321.270 E(ANGL)=436.927 | | E(IMPR)=86.463 E(VDW )=25.357 E(CDIH)=13.416 E(NOE )=13.287 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1700.652 E(kin)=749.092 temperature=934.226 | | Etotal =951.560 grad(E)=101.037 E(BOND)=353.984 E(ANGL)=436.867 | | E(IMPR)=103.858 E(VDW )=27.464 E(CDIH)=12.517 E(NOE )=16.870 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1721.092 E(kin)=786.027 temperature=980.289 | | Etotal =935.065 grad(E)=106.109 E(BOND)=321.918 E(ANGL)=430.783 | | E(IMPR)=126.667 E(VDW )=29.106 E(CDIH)=13.615 E(NOE )=12.976 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1699.294 E(kin)=777.386 temperature=969.513 | | Etotal =921.907 grad(E)=101.072 E(BOND)=328.375 E(ANGL)=431.976 | | E(IMPR)=109.055 E(VDW )=29.969 E(CDIH)=15.067 E(NOE )=7.464 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1713.685 E(kin)=766.807 temperature=956.319 | | Etotal =946.879 grad(E)=105.483 E(BOND)=332.472 E(ANGL)=442.925 | | E(IMPR)=103.625 E(VDW )=29.064 E(CDIH)=15.570 E(NOE )=23.223 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1723.677 E(kin)=840.003 temperature=1047.605 | | Etotal =883.675 grad(E)=103.215 E(BOND)=271.322 E(ANGL)=420.141 | | E(IMPR)=125.651 E(VDW )=30.256 E(CDIH)=10.511 E(NOE )=25.793 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1702.259 E(kin)=879.047 temperature=1096.299 | | Etotal =823.212 grad(E)=96.092 E(BOND)=297.376 E(ANGL)=370.204 | | E(IMPR)=96.000 E(VDW )=29.809 E(CDIH)=10.528 E(NOE )=19.296 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1706.333 E(kin)=742.936 temperature=926.549 | | Etotal =963.397 grad(E)=107.295 E(BOND)=321.129 E(ANGL)=450.091 | | E(IMPR)=128.147 E(VDW )=26.788 E(CDIH)=15.089 E(NOE )=22.153 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1720.523 E(kin)=804.460 temperature=1003.278 | | Etotal =916.063 grad(E)=105.580 E(BOND)=299.985 E(ANGL)=432.011 | | E(IMPR)=127.005 E(VDW )=26.238 E(CDIH)=13.524 E(NOE )=17.301 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1706.375 E(kin)=836.248 temperature=1042.922 | | Etotal =870.127 grad(E)=97.569 E(BOND)=297.371 E(ANGL)=388.168 | | E(IMPR)=126.641 E(VDW )=23.039 E(CDIH)=9.223 E(NOE )=25.686 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1732.251 E(kin)=807.494 temperature=1007.061 | | Etotal =924.757 grad(E)=108.805 E(BOND)=299.405 E(ANGL)=435.062 | | E(IMPR)=131.108 E(VDW )=21.569 E(CDIH)=14.229 E(NOE )=23.384 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1730.498 E(kin)=789.679 temperature=984.844 | | Etotal =940.819 grad(E)=109.288 E(BOND)=336.924 E(ANGL)=414.109 | | E(IMPR)=133.119 E(VDW )=17.178 E(CDIH)=17.507 E(NOE )=21.983 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1720.939 E(kin)=780.341 temperature=973.198 | | Etotal =940.598 grad(E)=108.210 E(BOND)=288.776 E(ANGL)=459.076 | | E(IMPR)=136.736 E(VDW )=15.630 E(CDIH)=17.886 E(NOE )=22.493 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1702.920 E(kin)=786.964 temperature=981.458 | | Etotal =915.956 grad(E)=106.790 E(BOND)=326.357 E(ANGL)=406.458 | | E(IMPR)=125.944 E(VDW )=14.128 E(CDIH)=18.552 E(NOE )=24.517 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1705.706 E(kin)=807.694 temperature=1007.311 | | Etotal =898.012 grad(E)=104.466 E(BOND)=324.216 E(ANGL)=400.343 | | E(IMPR)=121.027 E(VDW )=14.351 E(CDIH)=16.889 E(NOE )=21.186 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1696.509 E(kin)=830.231 temperature=1035.419 | | Etotal =866.278 grad(E)=98.108 E(BOND)=348.691 E(ANGL)=368.160 | | E(IMPR)=99.470 E(VDW )=13.925 E(CDIH)=20.653 E(NOE )=15.379 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1691.709 E(kin)=814.053 temperature=1015.242 | | Etotal =877.656 grad(E)=104.037 E(BOND)=299.663 E(ANGL)=404.596 | | E(IMPR)=116.335 E(VDW )=15.862 E(CDIH)=16.734 E(NOE )=24.467 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1705.895 E(kin)=835.678 temperature=1042.212 | | Etotal =870.217 grad(E)=100.838 E(BOND)=331.133 E(ANGL)=370.926 | | E(IMPR)=119.195 E(VDW )=17.430 E(CDIH)=10.870 E(NOE )=20.663 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1693.321 E(kin)=788.810 temperature=983.760 | | Etotal =904.511 grad(E)=100.639 E(BOND)=321.267 E(ANGL)=404.135 | | E(IMPR)=126.246 E(VDW )=20.419 E(CDIH)=9.445 E(NOE )=23.000 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1719.101 E(kin)=824.830 temperature=1028.682 | | Etotal =894.271 grad(E)=99.266 E(BOND)=294.150 E(ANGL)=448.346 | | E(IMPR)=86.646 E(VDW )=23.135 E(CDIH)=19.631 E(NOE )=22.364 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1706.182 E(kin)=774.702 temperature=966.166 | | Etotal =931.480 grad(E)=101.577 E(BOND)=322.245 E(ANGL)=456.288 | | E(IMPR)=98.745 E(VDW )=23.819 E(CDIH)=12.608 E(NOE )=17.774 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1688.986 E(kin)=847.608 temperature=1057.090 | | Etotal =841.378 grad(E)=93.045 E(BOND)=270.301 E(ANGL)=428.654 | | E(IMPR)=72.769 E(VDW )=24.529 E(CDIH)=14.631 E(NOE )=30.494 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1726.432 E(kin)=777.210 temperature=969.293 | | Etotal =949.222 grad(E)=105.785 E(BOND)=324.856 E(ANGL)=468.367 | | E(IMPR)=82.960 E(VDW )=25.612 E(CDIH)=19.138 E(NOE )=28.289 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1714.071 E(kin)=812.783 temperature=1013.658 | | Etotal =901.288 grad(E)=99.247 E(BOND)=296.300 E(ANGL)=465.849 | | E(IMPR)=81.788 E(VDW )=27.188 E(CDIH)=16.032 E(NOE )=14.131 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1717.489 E(kin)=804.538 temperature=1003.375 | | Etotal =912.952 grad(E)=99.959 E(BOND)=349.239 E(ANGL)=424.120 | | E(IMPR)=72.051 E(VDW )=27.045 E(CDIH)=13.902 E(NOE )=26.595 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1717.129 E(kin)=792.897 temperature=988.858 | | Etotal =924.231 grad(E)=103.122 E(BOND)=313.893 E(ANGL)=421.981 | | E(IMPR)=129.102 E(VDW )=26.357 E(CDIH)=9.801 E(NOE )=23.097 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1724.276 E(kin)=786.074 temperature=980.347 | | Etotal =938.203 grad(E)=102.267 E(BOND)=315.640 E(ANGL)=461.878 | | E(IMPR)=94.912 E(VDW )=25.709 E(CDIH)=12.744 E(NOE )=27.320 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1724.612 E(kin)=798.418 temperature=995.743 | | Etotal =926.193 grad(E)=101.698 E(BOND)=299.053 E(ANGL)=463.820 | | E(IMPR)=101.428 E(VDW )=23.685 E(CDIH)=13.846 E(NOE )=24.361 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1708.182 E(kin)=802.280 temperature=1000.559 | | Etotal =905.902 grad(E)=97.446 E(BOND)=348.793 E(ANGL)=403.952 | | E(IMPR)=91.279 E(VDW )=22.314 E(CDIH)=14.282 E(NOE )=25.283 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1709.780 E(kin)=817.773 temperature=1019.881 | | Etotal =892.007 grad(E)=97.696 E(BOND)=315.962 E(ANGL)=422.771 | | E(IMPR)=88.773 E(VDW )=21.999 E(CDIH)=16.785 E(NOE )=25.716 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1692.563 E(kin)=806.219 temperature=1005.472 | | Etotal =886.344 grad(E)=97.584 E(BOND)=284.591 E(ANGL)=449.918 | | E(IMPR)=100.425 E(VDW )=21.717 E(CDIH)=17.912 E(NOE )=11.781 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1717.957 E(kin)=803.556 temperature=1002.150 | | Etotal =914.401 grad(E)=101.177 E(BOND)=336.308 E(ANGL)=407.596 | | E(IMPR)=99.450 E(VDW )=20.897 E(CDIH)=21.108 E(NOE )=29.042 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1716.631 E(kin)=827.352 temperature=1031.828 | | Etotal =889.279 grad(E)=99.896 E(BOND)=322.326 E(ANGL)=429.016 | | E(IMPR)=77.196 E(VDW )=18.841 E(CDIH)=18.376 E(NOE )=23.523 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1721.450 E(kin)=835.120 temperature=1041.515 | | Etotal =886.330 grad(E)=99.103 E(BOND)=325.496 E(ANGL)=405.455 | | E(IMPR)=96.150 E(VDW )=17.847 E(CDIH)=18.874 E(NOE )=22.508 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2412.716 E(kin)=804.076 temperature=1002.799 | | Etotal =1608.640 grad(E)=113.201 E(BOND)=323.575 E(ANGL)=448.085 | | E(IMPR)=104.266 E(VDW )=11.055 E(CDIH)=705.143 E(NOE )=16.516 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1591.023 E(kin)=765.963 temperature=955.267 | | Etotal =825.060 grad(E)=81.713 E(BOND)=218.278 E(ANGL)=368.134 | | E(IMPR)=77.932 E(VDW )=9.894 E(CDIH)=41.704 E(NOE )=109.119 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00554 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1594.248 E(kin)=765.963 temperature=955.267 | | Etotal =828.285 grad(E)=81.714 E(BOND)=218.278 E(ANGL)=368.134 | | E(IMPR)=77.932 E(VDW )=13.119 E(CDIH)=41.704 E(NOE )=109.119 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1554.241 E(kin)=712.581 temperature=888.692 | | Etotal =841.659 grad(E)=88.679 E(BOND)=262.416 E(ANGL)=325.001 | | E(IMPR)=80.656 E(VDW )=12.363 E(CDIH)=90.355 E(NOE )=70.868 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987435 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1558.160 E(kin)=712.581 temperature=888.692 | | Etotal =845.579 grad(E)=88.682 E(BOND)=262.416 E(ANGL)=325.001 | | E(IMPR)=80.656 E(VDW )=16.283 E(CDIH)=90.355 E(NOE )=70.868 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1458.372 E(kin)=678.799 temperature=846.561 | | Etotal =779.573 grad(E)=86.728 E(BOND)=222.894 E(ANGL)=343.991 | | E(IMPR)=82.955 E(VDW )=21.284 E(CDIH)=35.354 E(NOE )=73.094 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995954 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1465.686 E(kin)=678.799 temperature=846.561 | | Etotal =786.887 grad(E)=86.726 E(BOND)=222.894 E(ANGL)=343.991 | | E(IMPR)=82.955 E(VDW )=28.598 E(CDIH)=35.354 E(NOE )=73.094 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1379.697 E(kin)=655.403 temperature=817.382 | | Etotal =724.294 grad(E)=83.907 E(BOND)=180.540 E(ANGL)=315.790 | | E(IMPR)=101.324 E(VDW )=25.749 E(CDIH)=53.651 E(NOE )=47.240 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02173 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1388.167 E(kin)=655.403 temperature=817.382 | | Etotal =732.764 grad(E)=83.912 E(BOND)=180.540 E(ANGL)=315.790 | | E(IMPR)=101.324 E(VDW )=34.219 E(CDIH)=53.651 E(NOE )=47.240 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1300.290 E(kin)=604.679 temperature=754.122 | | Etotal =695.611 grad(E)=77.775 E(BOND)=192.702 E(ANGL)=326.263 | | E(IMPR)=64.907 E(VDW )=22.615 E(CDIH)=16.909 E(NOE )=72.215 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00550 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1307.340 E(kin)=604.679 temperature=754.122 | | Etotal =702.661 grad(E)=77.776 E(BOND)=192.702 E(ANGL)=326.263 | | E(IMPR)=64.907 E(VDW )=29.665 E(CDIH)=16.909 E(NOE )=72.215 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1219.002 E(kin)=576.773 temperature=719.319 | | Etotal =642.229 grad(E)=73.551 E(BOND)=188.428 E(ANGL)=259.766 | | E(IMPR)=84.231 E(VDW )=30.503 E(CDIH)=19.936 E(NOE )=59.365 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02760 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1228.747 E(kin)=576.773 temperature=719.319 | | Etotal =651.974 grad(E)=73.553 E(BOND)=188.428 E(ANGL)=259.766 | | E(IMPR)=84.231 E(VDW )=40.248 E(CDIH)=19.936 E(NOE )=59.365 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1180.879 E(kin)=507.549 temperature=632.987 | | Etotal =673.330 grad(E)=77.797 E(BOND)=175.233 E(ANGL)=292.926 | | E(IMPR)=85.797 E(VDW )=27.009 E(CDIH)=41.214 E(NOE )=51.150 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973826 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1188.331 E(kin)=507.549 temperature=632.987 | | Etotal =680.782 grad(E)=77.801 E(BOND)=175.233 E(ANGL)=292.926 | | E(IMPR)=85.797 E(VDW )=34.462 E(CDIH)=41.214 E(NOE )=51.150 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1066.932 E(kin)=471.136 temperature=587.574 | | Etotal =595.797 grad(E)=74.754 E(BOND)=178.543 E(ANGL)=240.237 | | E(IMPR)=67.160 E(VDW )=21.338 E(CDIH)=34.393 E(NOE )=54.126 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979291 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1072.241 E(kin)=471.136 temperature=587.574 | | Etotal =601.106 grad(E)=74.757 E(BOND)=178.543 E(ANGL)=240.237 | | E(IMPR)=67.160 E(VDW )=26.647 E(CDIH)=34.393 E(NOE )=54.126 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1031.801 E(kin)=467.841 temperature=583.465 | | Etotal =563.960 grad(E)=67.960 E(BOND)=149.631 E(ANGL)=228.314 | | E(IMPR)=57.145 E(VDW )=29.717 E(CDIH)=48.571 E(NOE )=50.583 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06085 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1039.661 E(kin)=467.841 temperature=583.465 | | Etotal =571.821 grad(E)=67.968 E(BOND)=149.631 E(ANGL)=228.314 | | E(IMPR)=57.145 E(VDW )=37.577 E(CDIH)=48.571 E(NOE )=50.583 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=924.390 E(kin)=387.637 temperature=483.440 | | Etotal =536.752 grad(E)=65.414 E(BOND)=141.394 E(ANGL)=239.078 | | E(IMPR)=47.944 E(VDW )=25.458 E(CDIH)=28.983 E(NOE )=53.897 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966879 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=930.014 E(kin)=387.637 temperature=483.440 | | Etotal =542.377 grad(E)=65.430 E(BOND)=141.394 E(ANGL)=239.078 | | E(IMPR)=47.944 E(VDW )=31.082 E(CDIH)=28.983 E(NOE )=53.897 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=846.945 E(kin)=367.271 temperature=458.041 | | Etotal =479.674 grad(E)=63.241 E(BOND)=131.028 E(ANGL)=196.916 | | E(IMPR)=47.371 E(VDW )=25.083 E(CDIH)=21.170 E(NOE )=58.106 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01787 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=852.072 E(kin)=367.271 temperature=458.041 | | Etotal =484.801 grad(E)=63.244 E(BOND)=131.028 E(ANGL)=196.916 | | E(IMPR)=47.371 E(VDW )=30.210 E(CDIH)=21.170 E(NOE )=58.106 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=776.576 E(kin)=333.908 temperature=416.431 | | Etotal =442.668 grad(E)=61.356 E(BOND)=118.254 E(ANGL)=176.454 | | E(IMPR)=45.578 E(VDW )=23.858 E(CDIH)=11.931 E(NOE )=66.594 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04108 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=780.829 E(kin)=333.908 temperature=416.431 | | Etotal =446.922 grad(E)=61.357 E(BOND)=118.254 E(ANGL)=176.454 | | E(IMPR)=45.578 E(VDW )=28.112 E(CDIH)=11.931 E(NOE )=66.594 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=682.049 E(kin)=289.696 temperature=361.292 | | Etotal =392.354 grad(E)=56.383 E(BOND)=94.574 E(ANGL)=167.212 | | E(IMPR)=35.863 E(VDW )=24.770 E(CDIH)=12.877 E(NOE )=57.058 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03226 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=685.433 E(kin)=289.696 temperature=361.292 | | Etotal =395.738 grad(E)=56.393 E(BOND)=94.574 E(ANGL)=167.212 | | E(IMPR)=35.863 E(VDW )=28.155 E(CDIH)=12.877 E(NOE )=57.058 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=609.828 E(kin)=223.380 temperature=278.588 | | Etotal =386.448 grad(E)=56.129 E(BOND)=100.221 E(ANGL)=142.261 | | E(IMPR)=42.182 E(VDW )=18.415 E(CDIH)=28.847 E(NOE )=54.522 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.928625 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=610.789 E(kin)=223.380 temperature=278.588 | | Etotal =387.409 grad(E)=56.179 E(BOND)=100.221 E(ANGL)=142.261 | | E(IMPR)=42.182 E(VDW )=19.376 E(CDIH)=28.847 E(NOE )=54.522 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=509.740 E(kin)=198.303 temperature=247.312 | | Etotal =311.437 grad(E)=49.209 E(BOND)=65.462 E(ANGL)=121.487 | | E(IMPR)=33.000 E(VDW )=20.224 E(CDIH)=24.824 E(NOE )=46.441 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989248 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=513.150 E(kin)=198.303 temperature=247.312 | | Etotal =314.848 grad(E)=49.231 E(BOND)=65.462 E(ANGL)=121.487 | | E(IMPR)=33.000 E(VDW )=23.634 E(CDIH)=24.824 E(NOE )=46.441 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=440.699 E(kin)=164.550 temperature=205.218 | | Etotal =276.149 grad(E)=45.985 E(BOND)=66.407 E(ANGL)=88.782 | | E(IMPR)=31.576 E(VDW )=15.759 E(CDIH)=24.799 E(NOE )=48.826 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02609 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=442.611 E(kin)=164.550 temperature=205.218 | | Etotal =278.060 grad(E)=46.044 E(BOND)=66.407 E(ANGL)=88.782 | | E(IMPR)=31.576 E(VDW )=17.671 E(CDIH)=24.799 E(NOE )=48.826 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=355.803 E(kin)=121.943 temperature=152.081 | | Etotal =233.860 grad(E)=38.496 E(BOND)=52.292 E(ANGL)=74.551 | | E(IMPR)=21.380 E(VDW )=10.208 E(CDIH)=28.526 E(NOE )=46.903 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01387 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=355.203 E(kin)=121.943 temperature=152.081 | | Etotal =233.260 grad(E)=38.490 E(BOND)=52.292 E(ANGL)=74.551 | | E(IMPR)=21.380 E(VDW )=9.608 E(CDIH)=28.526 E(NOE )=46.903 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=269.440 E(kin)=80.937 temperature=100.940 | | Etotal =188.503 grad(E)=31.701 E(BOND)=35.761 E(ANGL)=52.046 | | E(IMPR)=13.210 E(VDW )=7.878 E(CDIH)=24.281 E(NOE )=55.327 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00940 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =132.568 grad(E)=3.406 E(BOND)=4.900 E(ANGL)=18.909 | | E(IMPR)=3.500 E(VDW )=28.742 E(CDIH)=23.371 E(NOE )=53.146 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =126.844 grad(E)=1.706 E(BOND)=4.243 E(ANGL)=19.142 | | E(IMPR)=2.896 E(VDW )=23.468 E(CDIH)=24.004 E(NOE )=53.091 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =124.448 grad(E)=1.485 E(BOND)=4.634 E(ANGL)=19.074 | | E(IMPR)=2.738 E(VDW )=21.717 E(CDIH)=24.335 E(NOE )=51.951 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =122.619 grad(E)=1.491 E(BOND)=4.609 E(ANGL)=18.362 | | E(IMPR)=2.527 E(VDW )=21.329 E(CDIH)=24.248 E(NOE )=51.545 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =121.381 grad(E)=1.078 E(BOND)=4.282 E(ANGL)=17.387 | | E(IMPR)=2.512 E(VDW )=21.177 E(CDIH)=24.370 E(NOE )=51.652 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =120.609 grad(E)=1.098 E(BOND)=4.204 E(ANGL)=17.285 | | E(IMPR)=2.452 E(VDW )=20.986 E(CDIH)=23.570 E(NOE )=52.113 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =120.092 grad(E)=0.810 E(BOND)=4.062 E(ANGL)=17.324 | | E(IMPR)=2.402 E(VDW )=20.947 E(CDIH)=23.235 E(NOE )=52.123 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =119.578 grad(E)=0.743 E(BOND)=4.041 E(ANGL)=17.442 | | E(IMPR)=2.487 E(VDW )=20.452 E(CDIH)=23.211 E(NOE )=51.946 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =119.105 grad(E)=0.726 E(BOND)=3.886 E(ANGL)=17.579 | | E(IMPR)=2.310 E(VDW )=20.381 E(CDIH)=22.990 E(NOE )=51.959 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =118.651 grad(E)=0.720 E(BOND)=3.982 E(ANGL)=17.878 | | E(IMPR)=2.375 E(VDW )=20.133 E(CDIH)=22.902 E(NOE )=51.380 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =118.263 grad(E)=0.764 E(BOND)=4.023 E(ANGL)=17.755 | | E(IMPR)=2.332 E(VDW )=19.961 E(CDIH)=22.777 E(NOE )=51.415 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =117.705 grad(E)=0.978 E(BOND)=3.862 E(ANGL)=17.446 | | E(IMPR)=2.333 E(VDW )=19.596 E(CDIH)=22.496 E(NOE )=51.971 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =117.315 grad(E)=0.658 E(BOND)=3.898 E(ANGL)=17.330 | | E(IMPR)=2.262 E(VDW )=19.498 E(CDIH)=22.218 E(NOE )=52.109 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =116.783 grad(E)=0.976 E(BOND)=3.989 E(ANGL)=17.214 | | E(IMPR)=2.210 E(VDW )=19.545 E(CDIH)=21.934 E(NOE )=51.890 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =116.255 grad(E)=0.779 E(BOND)=4.023 E(ANGL)=17.431 | | E(IMPR)=2.256 E(VDW )=19.028 E(CDIH)=21.900 E(NOE )=51.618 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =115.953 grad(E)=0.444 E(BOND)=3.805 E(ANGL)=17.483 | | E(IMPR)=2.316 E(VDW )=18.755 E(CDIH)=22.073 E(NOE )=51.521 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0001 ----------------------- | Etotal =115.681 grad(E)=0.507 E(BOND)=3.786 E(ANGL)=17.505 | | E(IMPR)=2.403 E(VDW )=18.685 E(CDIH)=22.107 E(NOE )=51.194 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =115.442 grad(E)=0.407 E(BOND)=3.720 E(ANGL)=17.328 | | E(IMPR)=2.347 E(VDW )=18.423 E(CDIH)=22.059 E(NOE )=51.565 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =115.181 grad(E)=0.667 E(BOND)=3.865 E(ANGL)=17.072 | | E(IMPR)=2.326 E(VDW )=17.902 E(CDIH)=22.167 E(NOE )=51.848 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =114.937 grad(E)=0.431 E(BOND)=3.922 E(ANGL)=17.033 | | E(IMPR)=2.311 E(VDW )=17.820 E(CDIH)=22.526 E(NOE )=51.325 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =114.822 grad(E)=0.366 E(BOND)=3.887 E(ANGL)=17.064 | | E(IMPR)=2.321 E(VDW )=17.885 E(CDIH)=22.778 E(NOE )=50.887 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =114.744 grad(E)=0.306 E(BOND)=3.792 E(ANGL)=17.164 | | E(IMPR)=2.348 E(VDW )=17.784 E(CDIH)=22.832 E(NOE )=50.824 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =114.661 grad(E)=0.344 E(BOND)=3.728 E(ANGL)=17.247 | | E(IMPR)=2.316 E(VDW )=17.571 E(CDIH)=22.829 E(NOE )=50.970 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =114.556 grad(E)=0.263 E(BOND)=3.720 E(ANGL)=17.339 | | E(IMPR)=2.316 E(VDW )=17.423 E(CDIH)=22.792 E(NOE )=50.966 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =114.448 grad(E)=0.396 E(BOND)=3.810 E(ANGL)=17.406 | | E(IMPR)=2.347 E(VDW )=17.183 E(CDIH)=22.835 E(NOE )=50.868 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =114.326 grad(E)=0.285 E(BOND)=3.737 E(ANGL)=17.303 | | E(IMPR)=2.331 E(VDW )=16.852 E(CDIH)=22.980 E(NOE )=51.125 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =114.249 grad(E)=0.343 E(BOND)=3.771 E(ANGL)=17.097 | | E(IMPR)=2.340 E(VDW )=16.775 E(CDIH)=22.963 E(NOE )=51.303 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =114.173 grad(E)=0.335 E(BOND)=3.735 E(ANGL)=16.936 | | E(IMPR)=2.308 E(VDW )=16.755 E(CDIH)=23.073 E(NOE )=51.366 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =114.118 grad(E)=0.287 E(BOND)=3.679 E(ANGL)=16.890 | | E(IMPR)=2.306 E(VDW )=16.634 E(CDIH)=23.146 E(NOE )=51.464 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =114.054 grad(E)=0.214 E(BOND)=3.726 E(ANGL)=16.938 | | E(IMPR)=2.299 E(VDW )=16.482 E(CDIH)=23.155 E(NOE )=51.455 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =114.016 grad(E)=0.248 E(BOND)=3.743 E(ANGL)=16.962 | | E(IMPR)=2.327 E(VDW )=16.456 E(CDIH)=23.153 E(NOE )=51.375 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =113.971 grad(E)=0.206 E(BOND)=3.776 E(ANGL)=17.030 | | E(IMPR)=2.319 E(VDW )=16.463 E(CDIH)=23.059 E(NOE )=51.324 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =113.924 grad(E)=0.281 E(BOND)=3.741 E(ANGL)=16.927 | | E(IMPR)=2.355 E(VDW )=16.560 E(CDIH)=23.066 E(NOE )=51.275 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =113.856 grad(E)=0.264 E(BOND)=3.746 E(ANGL)=16.843 | | E(IMPR)=2.359 E(VDW )=16.610 E(CDIH)=23.110 E(NOE )=51.188 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =113.791 grad(E)=0.283 E(BOND)=3.737 E(ANGL)=16.859 | | E(IMPR)=2.332 E(VDW )=16.638 E(CDIH)=23.075 E(NOE )=51.150 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =113.729 grad(E)=0.296 E(BOND)=3.739 E(ANGL)=16.933 | | E(IMPR)=2.340 E(VDW )=16.575 E(CDIH)=23.169 E(NOE )=50.973 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =113.672 grad(E)=0.277 E(BOND)=3.775 E(ANGL)=17.086 | | E(IMPR)=2.366 E(VDW )=16.605 E(CDIH)=23.192 E(NOE )=50.649 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =113.626 grad(E)=0.174 E(BOND)=3.786 E(ANGL)=17.140 | | E(IMPR)=2.356 E(VDW )=16.657 E(CDIH)=23.077 E(NOE )=50.610 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =113.585 grad(E)=0.241 E(BOND)=3.718 E(ANGL)=17.120 | | E(IMPR)=2.354 E(VDW )=16.715 E(CDIH)=22.871 E(NOE )=50.806 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =113.545 grad(E)=0.174 E(BOND)=3.729 E(ANGL)=17.211 | | E(IMPR)=2.353 E(VDW )=16.801 E(CDIH)=22.759 E(NOE )=50.691 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.911 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.911 E(NOE)= 33.049 NOEPRI: RMS diff. = 0.075, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.075, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.746924E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -50.425 Energy= 0.028 C= 1.000 Equil= -70.065 Delta= -9.640 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 165.279 Energy= 0.019 C= 1.000 Equil= 147.356 Delta= -7.923 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.780 Energy= 0.060 C= 1.000 Equil= -31.762 Delta= -13.982 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 3.945 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 3.94533 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.370271E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.477 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.477309 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.329 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.328675 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_48.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_48.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 49.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 503448491. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.12915 0.00007 -0.16822 ang. mom. [amu A/ps] : -15681.92129 -3833.63329 63970.67603 kin. ener. [Kcal/mol] : 1.44586 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1564.761 E(kin)=785.233 temperature=979.299 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1974.697 E(kin)=796.007 temperature=992.736 | | Etotal =1178.690 grad(E)=59.948 E(BOND)=227.365 E(ANGL)=420.526 | | E(IMPR)=100.368 E(VDW )=11.690 E(CDIH)=138.440 E(NOE )=280.301 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1799.037 E(kin)=862.695 temperature=1075.905 | | Etotal =936.342 grad(E)=55.201 E(BOND)=188.523 E(ANGL)=339.591 | | E(IMPR)=74.441 E(VDW )=14.508 E(CDIH)=93.787 E(NOE )=225.492 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1745.528 E(kin)=818.471 temperature=1020.752 | | Etotal =927.057 grad(E)=56.099 E(BOND)=179.104 E(ANGL)=335.942 | | E(IMPR)=87.988 E(VDW )=15.876 E(CDIH)=91.751 E(NOE )=216.397 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1687.847 E(kin)=808.861 temperature=1008.767 | | Etotal =878.985 grad(E)=55.363 E(BOND)=191.067 E(ANGL)=301.575 | | E(IMPR)=93.733 E(VDW )=16.094 E(CDIH)=88.663 E(NOE )=187.853 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1728.066 E(kin)=811.932 temperature=1012.596 | | Etotal =916.134 grad(E)=55.509 E(BOND)=186.550 E(ANGL)=339.260 | | E(IMPR)=98.298 E(VDW )=17.388 E(CDIH)=81.130 E(NOE )=193.508 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1683.589 E(kin)=806.142 temperature=1005.375 | | Etotal =877.447 grad(E)=57.676 E(BOND)=204.307 E(ANGL)=347.559 | | E(IMPR)=90.939 E(VDW )=16.661 E(CDIH)=77.622 E(NOE )=140.360 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1647.277 E(kin)=784.358 temperature=978.207 | | Etotal =862.919 grad(E)=56.811 E(BOND)=221.864 E(ANGL)=343.794 | | E(IMPR)=77.518 E(VDW )=15.660 E(CDIH)=72.627 E(NOE )=131.458 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1660.249 E(kin)=786.791 temperature=981.243 | | Etotal =873.457 grad(E)=56.999 E(BOND)=210.951 E(ANGL)=326.494 | | E(IMPR)=88.833 E(VDW )=15.087 E(CDIH)=87.630 E(NOE )=144.462 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1576.297 E(kin)=814.947 temperature=1016.357 | | Etotal =761.350 grad(E)=53.118 E(BOND)=171.121 E(ANGL)=330.640 | | E(IMPR)=76.212 E(VDW )=15.361 E(CDIH)=76.728 E(NOE )=91.288 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1565.994 E(kin)=750.140 temperature=935.533 | | Etotal =815.854 grad(E)=57.300 E(BOND)=204.099 E(ANGL)=372.604 | | E(IMPR)=96.010 E(VDW )=19.168 E(CDIH)=81.821 E(NOE )=42.151 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1527.044 E(kin)=809.952 temperature=1010.128 | | Etotal =717.091 grad(E)=51.882 E(BOND)=181.755 E(ANGL)=330.746 | | E(IMPR)=91.380 E(VDW )=17.452 E(CDIH)=72.724 E(NOE )=23.035 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1527.341 E(kin)=760.249 temperature=948.141 | | Etotal =767.092 grad(E)=55.642 E(BOND)=201.941 E(ANGL)=336.948 | | E(IMPR)=83.511 E(VDW )=20.454 E(CDIH)=84.145 E(NOE )=40.093 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1504.627 E(kin)=770.391 temperature=960.789 | | Etotal =734.236 grad(E)=52.707 E(BOND)=172.956 E(ANGL)=344.261 | | E(IMPR)=101.385 E(VDW )=21.888 E(CDIH)=66.719 E(NOE )=27.027 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1556.266 E(kin)=803.753 temperature=1002.397 | | Etotal =752.512 grad(E)=50.370 E(BOND)=156.969 E(ANGL)=374.485 | | E(IMPR)=91.261 E(VDW )=19.547 E(CDIH)=76.907 E(NOE )=33.344 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1521.692 E(kin)=800.869 temperature=998.799 | | Etotal =720.823 grad(E)=54.075 E(BOND)=176.768 E(ANGL)=320.968 | | E(IMPR)=94.663 E(VDW )=17.457 E(CDIH)=73.111 E(NOE )=37.855 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1527.824 E(kin)=839.838 temperature=1047.400 | | Etotal =687.986 grad(E)=52.323 E(BOND)=173.459 E(ANGL)=315.043 | | E(IMPR)=89.620 E(VDW )=16.462 E(CDIH)=68.762 E(NOE )=24.640 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1540.501 E(kin)=823.949 temperature=1027.584 | | Etotal =716.552 grad(E)=52.953 E(BOND)=190.106 E(ANGL)=314.448 | | E(IMPR)=90.962 E(VDW )=17.959 E(CDIH)=81.089 E(NOE )=21.988 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1530.260 E(kin)=757.287 temperature=944.446 | | Etotal =772.973 grad(E)=52.960 E(BOND)=186.279 E(ANGL)=359.529 | | E(IMPR)=84.578 E(VDW )=19.904 E(CDIH)=100.554 E(NOE )=22.129 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1593.878 E(kin)=775.277 temperature=966.883 | | Etotal =818.600 grad(E)=53.643 E(BOND)=217.665 E(ANGL)=363.022 | | E(IMPR)=92.603 E(VDW )=25.970 E(CDIH)=83.405 E(NOE )=35.935 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1552.818 E(kin)=804.569 temperature=1003.414 | | Etotal =748.249 grad(E)=53.197 E(BOND)=203.352 E(ANGL)=353.391 | | E(IMPR)=64.149 E(VDW )=26.486 E(CDIH)=80.774 E(NOE )=20.097 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1607.565 E(kin)=804.229 temperature=1002.990 | | Etotal =803.336 grad(E)=54.612 E(BOND)=249.683 E(ANGL)=322.825 | | E(IMPR)=97.597 E(VDW )=24.381 E(CDIH)=91.088 E(NOE )=17.762 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1540.453 E(kin)=824.799 temperature=1028.644 | | Etotal =715.654 grad(E)=54.524 E(BOND)=185.388 E(ANGL)=304.804 | | E(IMPR)=82.345 E(VDW )=24.254 E(CDIH)=106.565 E(NOE )=12.299 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1525.052 E(kin)=802.486 temperature=1000.816 | | Etotal =722.566 grad(E)=52.617 E(BOND)=169.459 E(ANGL)=365.101 | | E(IMPR)=75.766 E(VDW )=29.768 E(CDIH)=64.491 E(NOE )=17.980 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1611.498 E(kin)=817.807 temperature=1019.923 | | Etotal =793.691 grad(E)=55.009 E(BOND)=188.490 E(ANGL)=349.318 | | E(IMPR)=98.108 E(VDW )=38.418 E(CDIH)=90.151 E(NOE )=29.206 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1648.799 E(kin)=770.000 temperature=960.301 | | Etotal =878.799 grad(E)=57.674 E(BOND)=198.002 E(ANGL)=423.008 | | E(IMPR)=100.700 E(VDW )=42.215 E(CDIH)=78.190 E(NOE )=36.683 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1630.769 E(kin)=828.473 temperature=1033.226 | | Etotal =802.296 grad(E)=52.048 E(BOND)=162.967 E(ANGL)=394.058 | | E(IMPR)=89.503 E(VDW )=41.767 E(CDIH)=75.909 E(NOE )=38.094 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1622.406 E(kin)=800.498 temperature=998.337 | | Etotal =821.908 grad(E)=56.540 E(BOND)=227.615 E(ANGL)=382.528 | | E(IMPR)=82.865 E(VDW )=34.625 E(CDIH)=71.714 E(NOE )=22.561 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1571.253 E(kin)=804.876 temperature=1003.797 | | Etotal =766.377 grad(E)=55.076 E(BOND)=206.317 E(ANGL)=347.770 | | E(IMPR)=76.576 E(VDW )=33.371 E(CDIH)=78.018 E(NOE )=24.325 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1539.637 E(kin)=800.194 temperature=997.958 | | Etotal =739.443 grad(E)=52.605 E(BOND)=199.699 E(ANGL)=327.338 | | E(IMPR)=92.811 E(VDW )=30.349 E(CDIH)=57.569 E(NOE )=31.677 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1530.005 E(kin)=807.576 temperature=1007.164 | | Etotal =722.429 grad(E)=55.669 E(BOND)=180.032 E(ANGL)=336.788 | | E(IMPR)=83.146 E(VDW )=29.654 E(CDIH)=63.903 E(NOE )=28.905 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1546.324 E(kin)=788.585 temperature=983.480 | | Etotal =757.738 grad(E)=54.937 E(BOND)=188.340 E(ANGL)=352.655 | | E(IMPR)=71.830 E(VDW )=28.846 E(CDIH)=60.110 E(NOE )=55.958 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1555.554 E(kin)=847.017 temperature=1056.353 | | Etotal =708.538 grad(E)=54.083 E(BOND)=201.896 E(ANGL)=310.106 | | E(IMPR)=74.312 E(VDW )=30.558 E(CDIH)=54.329 E(NOE )=37.337 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1545.958 E(kin)=802.006 temperature=1000.218 | | Etotal =743.952 grad(E)=56.961 E(BOND)=223.815 E(ANGL)=349.909 | | E(IMPR)=68.314 E(VDW )=28.852 E(CDIH)=56.677 E(NOE )=16.384 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1539.227 E(kin)=776.145 temperature=967.966 | | Etotal =763.081 grad(E)=56.100 E(BOND)=215.940 E(ANGL)=347.360 | | E(IMPR)=75.481 E(VDW )=25.881 E(CDIH)=69.203 E(NOE )=29.217 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1565.912 E(kin)=829.437 temperature=1034.427 | | Etotal =736.476 grad(E)=56.020 E(BOND)=225.659 E(ANGL)=305.981 | | E(IMPR)=98.384 E(VDW )=22.449 E(CDIH)=58.724 E(NOE )=25.277 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1567.999 E(kin)=780.601 temperature=973.522 | | Etotal =787.398 grad(E)=57.321 E(BOND)=201.283 E(ANGL)=374.355 | | E(IMPR)=94.797 E(VDW )=20.862 E(CDIH)=59.483 E(NOE )=36.617 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1599.620 E(kin)=820.876 temperature=1023.752 | | Etotal =778.743 grad(E)=57.419 E(BOND)=210.299 E(ANGL)=349.589 | | E(IMPR)=111.309 E(VDW )=20.802 E(CDIH)=67.096 E(NOE )=19.648 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1583.106 E(kin)=803.116 temperature=1001.602 | | Etotal =779.990 grad(E)=57.271 E(BOND)=201.354 E(ANGL)=342.852 | | E(IMPR)=93.605 E(VDW )=22.342 E(CDIH)=81.231 E(NOE )=38.605 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1591.226 E(kin)=795.503 temperature=992.108 | | Etotal =795.723 grad(E)=53.959 E(BOND)=196.395 E(ANGL)=371.609 | | E(IMPR)=88.702 E(VDW )=22.788 E(CDIH)=90.899 E(NOE )=25.330 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1629.559 E(kin)=819.707 temperature=1022.293 | | Etotal =809.853 grad(E)=54.888 E(BOND)=183.737 E(ANGL)=409.807 | | E(IMPR)=78.218 E(VDW )=21.849 E(CDIH)=79.693 E(NOE )=36.548 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1599.050 E(kin)=799.968 temperature=997.676 | | Etotal =799.081 grad(E)=56.208 E(BOND)=209.844 E(ANGL)=366.650 | | E(IMPR)=105.446 E(VDW )=19.616 E(CDIH)=59.644 E(NOE )=37.881 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1570.342 E(kin)=794.070 temperature=990.321 | | Etotal =776.272 grad(E)=55.592 E(BOND)=188.119 E(ANGL)=366.361 | | E(IMPR)=102.219 E(VDW )=18.911 E(CDIH)=53.995 E(NOE )=46.668 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1559.139 E(kin)=772.830 temperature=963.831 | | Etotal =786.308 grad(E)=57.200 E(BOND)=216.168 E(ANGL)=360.730 | | E(IMPR)=87.380 E(VDW )=20.286 E(CDIH)=64.293 E(NOE )=37.451 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1568.661 E(kin)=864.718 temperature=1078.428 | | Etotal =703.943 grad(E)=53.915 E(BOND)=199.441 E(ANGL)=304.917 | | E(IMPR)=79.207 E(VDW )=22.258 E(CDIH)=62.792 E(NOE )=35.329 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1573.258 E(kin)=780.838 temperature=973.818 | | Etotal =792.420 grad(E)=57.852 E(BOND)=208.425 E(ANGL)=401.806 | | E(IMPR)=81.777 E(VDW )=25.522 E(CDIH)=61.766 E(NOE )=13.124 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1550.818 E(kin)=805.991 temperature=1005.187 | | Etotal =744.827 grad(E)=53.742 E(BOND)=209.123 E(ANGL)=341.905 | | E(IMPR)=71.411 E(VDW )=23.713 E(CDIH)=70.870 E(NOE )=27.806 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1583.578 E(kin)=851.550 temperature=1062.006 | | Etotal =732.028 grad(E)=55.392 E(BOND)=182.974 E(ANGL)=362.745 | | E(IMPR)=86.871 E(VDW )=22.235 E(CDIH)=54.135 E(NOE )=23.067 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1557.386 E(kin)=758.930 temperature=946.496 | | Etotal =798.456 grad(E)=58.579 E(BOND)=189.206 E(ANGL)=423.013 | | E(IMPR)=98.929 E(VDW )=21.039 E(CDIH)=43.239 E(NOE )=23.029 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1576.195 E(kin)=773.791 temperature=965.029 | | Etotal =802.405 grad(E)=57.406 E(BOND)=227.601 E(ANGL)=389.473 | | E(IMPR)=81.503 E(VDW )=21.103 E(CDIH)=55.135 E(NOE )=27.590 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1567.092 E(kin)=836.681 temperature=1043.462 | | Etotal =730.411 grad(E)=55.752 E(BOND)=200.150 E(ANGL)=330.798 | | E(IMPR)=72.621 E(VDW )=24.195 E(CDIH)=77.118 E(NOE )=25.530 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1573.063 E(kin)=765.814 temperature=955.081 | | Etotal =807.249 grad(E)=57.406 E(BOND)=208.069 E(ANGL)=380.781 | | E(IMPR)=77.715 E(VDW )=28.036 E(CDIH)=81.451 E(NOE )=31.198 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1588.478 E(kin)=784.510 temperature=978.398 | | Etotal =803.968 grad(E)=58.696 E(BOND)=207.752 E(ANGL)=380.280 | | E(IMPR)=70.175 E(VDW )=33.149 E(CDIH)=89.644 E(NOE )=22.969 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1596.821 E(kin)=827.600 temperature=1032.137 | | Etotal =769.221 grad(E)=58.566 E(BOND)=235.329 E(ANGL)=300.883 | | E(IMPR)=90.001 E(VDW )=37.933 E(CDIH)=86.895 E(NOE )=18.181 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1602.924 E(kin)=798.972 temperature=996.434 | | Etotal =803.952 grad(E)=57.399 E(BOND)=211.667 E(ANGL)=376.370 | | E(IMPR)=84.157 E(VDW )=40.090 E(CDIH)=76.927 E(NOE )=14.742 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1609.678 E(kin)=830.461 temperature=1035.705 | | Etotal =779.217 grad(E)=56.668 E(BOND)=207.774 E(ANGL)=361.005 | | E(IMPR)=62.116 E(VDW )=42.947 E(CDIH)=73.972 E(NOE )=31.403 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1593.962 E(kin)=780.980 temperature=973.996 | | Etotal =812.981 grad(E)=58.329 E(BOND)=210.946 E(ANGL)=361.666 | | E(IMPR)=96.664 E(VDW )=44.206 E(CDIH)=67.605 E(NOE )=31.893 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1597.657 E(kin)=803.850 temperature=1002.517 | | Etotal =793.807 grad(E)=57.254 E(BOND)=216.820 E(ANGL)=360.835 | | E(IMPR)=92.097 E(VDW )=41.755 E(CDIH)=55.560 E(NOE )=26.739 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1620.386 E(kin)=848.067 temperature=1057.662 | | Etotal =772.319 grad(E)=56.524 E(BOND)=234.535 E(ANGL)=333.901 | | E(IMPR)=89.180 E(VDW )=40.597 E(CDIH)=60.160 E(NOE )=13.946 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1597.797 E(kin)=822.989 temperature=1026.386 | | Etotal =774.808 grad(E)=57.347 E(BOND)=224.930 E(ANGL)=348.216 | | E(IMPR)=85.026 E(VDW )=40.115 E(CDIH)=59.841 E(NOE )=16.680 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1556.702 E(kin)=829.385 temperature=1034.363 | | Etotal =727.317 grad(E)=55.051 E(BOND)=202.049 E(ANGL)=339.166 | | E(IMPR)=83.560 E(VDW )=39.568 E(CDIH)=50.062 E(NOE )=12.912 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1585.359 E(kin)=801.468 temperature=999.547 | | Etotal =783.890 grad(E)=56.553 E(BOND)=224.961 E(ANGL)=364.304 | | E(IMPR)=86.077 E(VDW )=36.702 E(CDIH)=42.793 E(NOE )=29.053 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1576.375 E(kin)=789.928 temperature=985.154 | | Etotal =786.448 grad(E)=57.987 E(BOND)=198.386 E(ANGL)=374.929 | | E(IMPR)=115.495 E(VDW )=36.069 E(CDIH)=36.012 E(NOE )=25.557 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1599.078 E(kin)=803.320 temperature=1001.856 | | Etotal =795.759 grad(E)=58.108 E(BOND)=225.828 E(ANGL)=377.249 | | E(IMPR)=103.782 E(VDW )=32.890 E(CDIH)=38.148 E(NOE )=17.861 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1552.928 E(kin)=796.258 temperature=993.048 | | Etotal =756.671 grad(E)=58.000 E(BOND)=237.247 E(ANGL)=346.648 | | E(IMPR)=78.313 E(VDW )=30.331 E(CDIH)=39.235 E(NOE )=24.896 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1529.049 E(kin)=792.889 temperature=988.848 | | Etotal =736.159 grad(E)=58.385 E(BOND)=218.256 E(ANGL)=353.841 | | E(IMPR)=86.425 E(VDW )=28.359 E(CDIH)=34.419 E(NOE )=14.859 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1511.671 E(kin)=802.090 temperature=1000.322 | | Etotal =709.581 grad(E)=57.497 E(BOND)=226.412 E(ANGL)=326.499 | | E(IMPR)=73.015 E(VDW )=30.484 E(CDIH)=40.720 E(NOE )=12.452 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1524.584 E(kin)=806.731 temperature=1006.111 | | Etotal =717.853 grad(E)=58.678 E(BOND)=199.742 E(ANGL)=359.868 | | E(IMPR)=71.826 E(VDW )=30.681 E(CDIH)=33.488 E(NOE )=22.248 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1560.133 E(kin)=817.459 temperature=1019.489 | | Etotal =742.675 grad(E)=58.209 E(BOND)=219.398 E(ANGL)=336.292 | | E(IMPR)=98.499 E(VDW )=31.717 E(CDIH)=34.527 E(NOE )=22.241 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1549.607 E(kin)=837.481 temperature=1044.460 | | Etotal =712.125 grad(E)=57.596 E(BOND)=230.987 E(ANGL)=320.071 | | E(IMPR)=80.473 E(VDW )=32.513 E(CDIH)=33.926 E(NOE )=14.155 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1545.051 E(kin)=830.840 temperature=1036.178 | | Etotal =714.211 grad(E)=58.259 E(BOND)=230.954 E(ANGL)=313.322 | | E(IMPR)=76.760 E(VDW )=32.730 E(CDIH)=35.206 E(NOE )=25.238 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1560.547 E(kin)=775.258 temperature=966.858 | | Etotal =785.289 grad(E)=60.010 E(BOND)=202.707 E(ANGL)=402.975 | | E(IMPR)=71.918 E(VDW )=32.894 E(CDIH)=50.703 E(NOE )=24.092 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1611.536 E(kin)=801.470 temperature=999.549 | | Etotal =810.066 grad(E)=62.099 E(BOND)=250.710 E(ANGL)=371.110 | | E(IMPR)=89.558 E(VDW )=32.931 E(CDIH)=51.777 E(NOE )=13.980 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1561.289 E(kin)=819.869 temperature=1022.496 | | Etotal =741.420 grad(E)=59.127 E(BOND)=220.250 E(ANGL)=346.402 | | E(IMPR)=78.100 E(VDW )=30.234 E(CDIH)=36.741 E(NOE )=29.692 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1525.625 E(kin)=824.418 temperature=1028.169 | | Etotal =701.207 grad(E)=57.582 E(BOND)=201.798 E(ANGL)=327.389 | | E(IMPR)=87.050 E(VDW )=28.985 E(CDIH)=31.136 E(NOE )=24.849 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1512.939 E(kin)=762.775 temperature=951.291 | | Etotal =750.164 grad(E)=59.715 E(BOND)=207.228 E(ANGL)=373.412 | | E(IMPR)=72.681 E(VDW )=31.120 E(CDIH)=42.930 E(NOE )=22.792 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1556.066 E(kin)=797.332 temperature=994.389 | | Etotal =758.734 grad(E)=58.342 E(BOND)=208.558 E(ANGL)=360.514 | | E(IMPR)=96.546 E(VDW )=30.241 E(CDIH)=39.676 E(NOE )=23.199 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1569.853 E(kin)=758.884 temperature=946.439 | | Etotal =810.969 grad(E)=61.305 E(BOND)=232.357 E(ANGL)=389.957 | | E(IMPR)=94.403 E(VDW )=29.249 E(CDIH)=49.419 E(NOE )=15.584 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1552.410 E(kin)=782.409 temperature=975.777 | | Etotal =770.001 grad(E)=60.636 E(BOND)=227.752 E(ANGL)=366.040 | | E(IMPR)=75.743 E(VDW )=26.010 E(CDIH)=53.365 E(NOE )=21.091 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1527.527 E(kin)=793.019 temperature=989.009 | | Etotal =734.508 grad(E)=58.465 E(BOND)=221.446 E(ANGL)=317.224 | | E(IMPR)=95.641 E(VDW )=26.139 E(CDIH)=51.756 E(NOE )=22.302 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1525.725 E(kin)=790.731 temperature=986.155 | | Etotal =734.994 grad(E)=58.738 E(BOND)=225.428 E(ANGL)=317.971 | | E(IMPR)=103.236 E(VDW )=29.331 E(CDIH)=45.348 E(NOE )=13.681 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1542.438 E(kin)=811.831 temperature=1012.471 | | Etotal =730.607 grad(E)=59.087 E(BOND)=228.771 E(ANGL)=322.775 | | E(IMPR)=85.812 E(VDW )=32.685 E(CDIH)=46.833 E(NOE )=13.731 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1521.485 E(kin)=809.460 temperature=1009.514 | | Etotal =712.025 grad(E)=58.077 E(BOND)=207.209 E(ANGL)=336.476 | | E(IMPR)=79.808 E(VDW )=32.231 E(CDIH)=39.157 E(NOE )=17.143 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1553.097 E(kin)=802.363 temperature=1000.663 | | Etotal =750.733 grad(E)=61.683 E(BOND)=239.987 E(ANGL)=344.525 | | E(IMPR)=61.731 E(VDW )=34.256 E(CDIH)=32.301 E(NOE )=37.932 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1569.912 E(kin)=827.039 temperature=1031.437 | | Etotal =742.873 grad(E)=57.934 E(BOND)=192.620 E(ANGL)=363.343 | | E(IMPR)=83.007 E(VDW )=36.322 E(CDIH)=32.354 E(NOE )=35.227 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1576.673 E(kin)=808.813 temperature=1008.707 | | Etotal =767.860 grad(E)=60.279 E(BOND)=204.238 E(ANGL)=352.433 | | E(IMPR)=92.999 E(VDW )=39.020 E(CDIH)=34.123 E(NOE )=45.047 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1580.477 E(kin)=781.167 temperature=974.228 | | Etotal =799.310 grad(E)=62.561 E(BOND)=265.641 E(ANGL)=334.456 | | E(IMPR)=96.917 E(VDW )=40.264 E(CDIH)=32.442 E(NOE )=29.589 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1585.720 E(kin)=788.844 temperature=983.803 | | Etotal =796.875 grad(E)=61.616 E(BOND)=249.213 E(ANGL)=365.020 | | E(IMPR)=88.002 E(VDW )=42.704 E(CDIH)=35.404 E(NOE )=16.532 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1590.036 E(kin)=853.321 temperature=1064.214 | | Etotal =736.715 grad(E)=57.040 E(BOND)=219.784 E(ANGL)=355.736 | | E(IMPR)=70.330 E(VDW )=41.611 E(CDIH)=32.286 E(NOE )=16.968 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1587.495 E(kin)=752.559 temperature=938.550 | | Etotal =834.935 grad(E)=59.929 E(BOND)=233.165 E(ANGL)=385.451 | | E(IMPR)=99.732 E(VDW )=35.933 E(CDIH)=42.969 E(NOE )=37.686 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1640.329 E(kin)=788.117 temperature=982.895 | | Etotal =852.212 grad(E)=60.508 E(BOND)=234.587 E(ANGL)=382.407 | | E(IMPR)=94.343 E(VDW )=34.282 E(CDIH)=50.190 E(NOE )=56.403 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1617.919 E(kin)=863.069 temperature=1076.372 | | Etotal =754.849 grad(E)=59.338 E(BOND)=202.123 E(ANGL)=348.088 | | E(IMPR)=90.434 E(VDW )=31.792 E(CDIH)=35.362 E(NOE )=47.050 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1594.716 E(kin)=798.048 temperature=995.281 | | Etotal =796.668 grad(E)=62.316 E(BOND)=216.997 E(ANGL)=392.419 | | E(IMPR)=92.057 E(VDW )=29.608 E(CDIH)=33.738 E(NOE )=31.849 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1573.443 E(kin)=794.282 temperature=990.585 | | Etotal =779.160 grad(E)=61.145 E(BOND)=231.151 E(ANGL)=354.686 | | E(IMPR)=108.251 E(VDW )=29.191 E(CDIH)=24.040 E(NOE )=31.842 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1558.125 E(kin)=818.268 temperature=1020.499 | | Etotal =739.857 grad(E)=61.225 E(BOND)=210.000 E(ANGL)=369.064 | | E(IMPR)=69.331 E(VDW )=26.605 E(CDIH)=25.155 E(NOE )=39.702 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1546.018 E(kin)=798.256 temperature=995.541 | | Etotal =747.762 grad(E)=61.057 E(BOND)=243.935 E(ANGL)=351.202 | | E(IMPR)=75.665 E(VDW )=23.591 E(CDIH)=35.805 E(NOE )=17.564 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1542.777 E(kin)=791.335 temperature=986.910 | | Etotal =751.442 grad(E)=61.135 E(BOND)=241.203 E(ANGL)=358.162 | | E(IMPR)=68.882 E(VDW )=23.864 E(CDIH)=35.455 E(NOE )=23.876 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1570.254 E(kin)=776.219 temperature=968.057 | | Etotal =794.035 grad(E)=64.156 E(BOND)=261.899 E(ANGL)=351.351 | | E(IMPR)=78.839 E(VDW )=24.854 E(CDIH)=45.092 E(NOE )=32.001 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1607.434 E(kin)=821.744 temperature=1024.834 | | Etotal =785.690 grad(E)=62.844 E(BOND)=225.192 E(ANGL)=387.717 | | E(IMPR)=61.146 E(VDW )=25.323 E(CDIH)=56.157 E(NOE )=30.154 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1584.474 E(kin)=773.822 temperature=965.069 | | Etotal =810.652 grad(E)=61.255 E(BOND)=250.281 E(ANGL)=397.105 | | E(IMPR)=66.696 E(VDW )=24.889 E(CDIH)=46.394 E(NOE )=25.287 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1536.527 E(kin)=831.805 temperature=1037.382 | | Etotal =704.721 grad(E)=59.171 E(BOND)=207.441 E(ANGL)=338.594 | | E(IMPR)=93.537 E(VDW )=24.927 E(CDIH)=28.636 E(NOE )=11.587 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1551.463 E(kin)=826.395 temperature=1030.635 | | Etotal =725.068 grad(E)=61.792 E(BOND)=246.569 E(ANGL)=311.268 | | E(IMPR)=99.898 E(VDW )=24.862 E(CDIH)=23.148 E(NOE )=19.322 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1565.290 E(kin)=808.108 temperature=1007.827 | | Etotal =757.182 grad(E)=59.085 E(BOND)=204.759 E(ANGL)=391.437 | | E(IMPR)=92.415 E(VDW )=25.594 E(CDIH)=29.431 E(NOE )=13.547 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1554.011 E(kin)=784.402 temperature=978.263 | | Etotal =769.609 grad(E)=63.349 E(BOND)=255.690 E(ANGL)=364.990 | | E(IMPR)=67.017 E(VDW )=26.085 E(CDIH)=28.962 E(NOE )=26.864 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1561.434 E(kin)=759.005 temperature=946.590 | | Etotal =802.429 grad(E)=63.577 E(BOND)=261.846 E(ANGL)=350.649 | | E(IMPR)=92.824 E(VDW )=25.294 E(CDIH)=44.709 E(NOE )=27.108 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1582.113 E(kin)=792.484 temperature=988.342 | | Etotal =789.629 grad(E)=61.527 E(BOND)=215.771 E(ANGL)=377.104 | | E(IMPR)=95.481 E(VDW )=24.524 E(CDIH)=53.692 E(NOE )=23.058 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1582.943 E(kin)=777.259 temperature=969.354 | | Etotal =805.684 grad(E)=64.286 E(BOND)=253.699 E(ANGL)=370.039 | | E(IMPR)=85.607 E(VDW )=22.668 E(CDIH)=55.158 E(NOE )=18.513 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1569.731 E(kin)=778.733 temperature=971.192 | | Etotal =790.999 grad(E)=63.205 E(BOND)=244.094 E(ANGL)=359.187 | | E(IMPR)=111.874 E(VDW )=16.993 E(CDIH)=41.914 E(NOE )=16.937 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1567.863 E(kin)=808.136 temperature=1007.863 | | Etotal =759.727 grad(E)=62.949 E(BOND)=233.636 E(ANGL)=365.615 | | E(IMPR)=91.287 E(VDW )=14.947 E(CDIH)=42.079 E(NOE )=12.162 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1563.498 E(kin)=807.212 temperature=1006.710 | | Etotal =756.286 grad(E)=58.229 E(BOND)=216.554 E(ANGL)=378.537 | | E(IMPR)=74.069 E(VDW )=15.960 E(CDIH)=48.422 E(NOE )=22.745 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1583.271 E(kin)=806.792 temperature=1006.186 | | Etotal =776.479 grad(E)=62.723 E(BOND)=231.110 E(ANGL)=387.831 | | E(IMPR)=80.886 E(VDW )=17.263 E(CDIH)=43.601 E(NOE )=15.787 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1593.764 E(kin)=823.567 temperature=1027.107 | | Etotal =770.197 grad(E)=58.330 E(BOND)=231.450 E(ANGL)=369.450 | | E(IMPR)=84.698 E(VDW )=17.312 E(CDIH)=41.615 E(NOE )=25.672 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1620.219 E(kin)=782.147 temperature=975.450 | | Etotal =838.072 grad(E)=64.455 E(BOND)=249.229 E(ANGL)=401.309 | | E(IMPR)=101.272 E(VDW )=19.664 E(CDIH)=36.362 E(NOE )=30.237 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1562.960 E(kin)=773.604 temperature=964.796 | | Etotal =789.356 grad(E)=63.276 E(BOND)=257.111 E(ANGL)=387.129 | | E(IMPR)=68.633 E(VDW )=20.693 E(CDIH)=30.213 E(NOE )=25.577 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1552.230 E(kin)=790.736 temperature=986.162 | | Etotal =761.494 grad(E)=64.852 E(BOND)=261.626 E(ANGL)=372.940 | | E(IMPR)=68.603 E(VDW )=20.891 E(CDIH)=23.464 E(NOE )=13.969 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1540.081 E(kin)=800.970 temperature=998.926 | | Etotal =739.111 grad(E)=61.247 E(BOND)=253.240 E(ANGL)=327.640 | | E(IMPR)=86.687 E(VDW )=20.984 E(CDIH)=29.316 E(NOE )=21.245 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1566.069 E(kin)=792.620 temperature=988.512 | | Etotal =773.449 grad(E)=65.041 E(BOND)=264.854 E(ANGL)=368.819 | | E(IMPR)=61.796 E(VDW )=20.400 E(CDIH)=32.508 E(NOE )=25.071 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1593.955 E(kin)=783.940 temperature=977.686 | | Etotal =810.016 grad(E)=64.137 E(BOND)=260.027 E(ANGL)=388.849 | | E(IMPR)=78.780 E(VDW )=20.386 E(CDIH)=43.519 E(NOE )=18.455 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1579.130 E(kin)=783.153 temperature=976.705 | | Etotal =795.977 grad(E)=66.383 E(BOND)=267.940 E(ANGL)=363.606 | | E(IMPR)=99.197 E(VDW )=20.661 E(CDIH)=29.045 E(NOE )=15.529 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1579.090 E(kin)=810.591 temperature=1010.924 | | Etotal =768.499 grad(E)=63.818 E(BOND)=261.599 E(ANGL)=350.440 | | E(IMPR)=98.718 E(VDW )=21.183 E(CDIH)=28.110 E(NOE )=8.450 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1552.626 E(kin)=808.755 temperature=1008.634 | | Etotal =743.872 grad(E)=62.819 E(BOND)=260.476 E(ANGL)=349.870 | | E(IMPR)=75.866 E(VDW )=23.620 E(CDIH)=24.026 E(NOE )=10.015 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1557.413 E(kin)=772.693 temperature=963.661 | | Etotal =784.719 grad(E)=62.780 E(BOND)=233.645 E(ANGL)=404.727 | | E(IMPR)=81.919 E(VDW )=23.629 E(CDIH)=19.611 E(NOE )=21.188 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1558.593 E(kin)=854.371 temperature=1065.524 | | Etotal =704.222 grad(E)=58.431 E(BOND)=233.007 E(ANGL)=308.523 | | E(IMPR)=78.474 E(VDW )=22.218 E(CDIH)=27.677 E(NOE )=34.324 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1553.757 E(kin)=796.573 temperature=993.441 | | Etotal =757.184 grad(E)=62.579 E(BOND)=249.647 E(ANGL)=338.232 | | E(IMPR)=82.154 E(VDW )=20.523 E(CDIH)=35.384 E(NOE )=31.245 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1564.812 E(kin)=794.779 temperature=991.205 | | Etotal =770.033 grad(E)=62.960 E(BOND)=248.305 E(ANGL)=360.049 | | E(IMPR)=81.705 E(VDW )=20.136 E(CDIH)=27.895 E(NOE )=31.942 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1508.007 E(kin)=779.305 temperature=971.906 | | Etotal =728.703 grad(E)=60.665 E(BOND)=234.758 E(ANGL)=361.172 | | E(IMPR)=76.588 E(VDW )=18.909 E(CDIH)=23.635 E(NOE )=13.640 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1561.602 E(kin)=775.922 temperature=967.686 | | Etotal =785.680 grad(E)=63.638 E(BOND)=246.734 E(ANGL)=380.299 | | E(IMPR)=79.672 E(VDW )=17.967 E(CDIH)=42.510 E(NOE )=18.498 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1584.797 E(kin)=813.026 temperature=1013.961 | | Etotal =771.771 grad(E)=63.354 E(BOND)=269.297 E(ANGL)=354.305 | | E(IMPR)=80.940 E(VDW )=19.199 E(CDIH)=35.917 E(NOE )=12.113 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1560.720 E(kin)=860.321 temperature=1072.945 | | Etotal =700.399 grad(E)=61.249 E(BOND)=206.715 E(ANGL)=358.711 | | E(IMPR)=70.843 E(VDW )=18.199 E(CDIH)=34.206 E(NOE )=11.726 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1559.631 E(kin)=772.470 temperature=963.382 | | Etotal =787.161 grad(E)=65.363 E(BOND)=243.342 E(ANGL)=385.670 | | E(IMPR)=80.663 E(VDW )=17.609 E(CDIH)=36.176 E(NOE )=23.701 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1557.691 E(kin)=808.874 temperature=1008.783 | | Etotal =748.816 grad(E)=62.278 E(BOND)=253.361 E(ANGL)=324.409 | | E(IMPR)=97.891 E(VDW )=15.940 E(CDIH)=38.428 E(NOE )=18.786 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1565.968 E(kin)=770.164 temperature=960.506 | | Etotal =795.804 grad(E)=64.510 E(BOND)=258.561 E(ANGL)=380.208 | | E(IMPR)=75.344 E(VDW )=16.050 E(CDIH)=45.506 E(NOE )=20.135 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1631.513 E(kin)=836.694 temperature=1043.479 | | Etotal =794.819 grad(E)=64.579 E(BOND)=271.174 E(ANGL)=380.325 | | E(IMPR)=73.398 E(VDW )=15.881 E(CDIH)=38.937 E(NOE )=15.105 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1607.637 E(kin)=792.535 temperature=988.405 | | Etotal =815.102 grad(E)=64.834 E(BOND)=283.186 E(ANGL)=337.276 | | E(IMPR)=117.119 E(VDW )=15.653 E(CDIH)=37.215 E(NOE )=24.653 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1608.693 E(kin)=774.178 temperature=965.512 | | Etotal =834.515 grad(E)=64.552 E(BOND)=252.328 E(ANGL)=382.361 | | E(IMPR)=118.114 E(VDW )=16.283 E(CDIH)=44.244 E(NOE )=21.185 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1607.010 E(kin)=794.913 temperature=991.372 | | Etotal =812.097 grad(E)=66.341 E(BOND)=282.090 E(ANGL)=384.685 | | E(IMPR)=78.275 E(VDW )=18.868 E(CDIH)=30.803 E(NOE )=17.376 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1570.245 E(kin)=788.997 temperature=983.993 | | Etotal =781.249 grad(E)=65.205 E(BOND)=245.457 E(ANGL)=378.234 | | E(IMPR)=79.850 E(VDW )=18.843 E(CDIH)=37.968 E(NOE )=20.896 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1600.947 E(kin)=788.188 temperature=982.984 | | Etotal =812.759 grad(E)=66.418 E(BOND)=273.586 E(ANGL)=378.792 | | E(IMPR)=74.082 E(VDW )=21.778 E(CDIH)=38.732 E(NOE )=25.790 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1613.344 E(kin)=800.527 temperature=998.373 | | Etotal =812.816 grad(E)=64.718 E(BOND)=258.251 E(ANGL)=397.376 | | E(IMPR)=83.071 E(VDW )=24.977 E(CDIH)=35.060 E(NOE )=14.082 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1627.208 E(kin)=756.545 temperature=943.521 | | Etotal =870.663 grad(E)=64.804 E(BOND)=287.588 E(ANGL)=422.996 | | E(IMPR)=81.539 E(VDW )=25.361 E(CDIH)=33.919 E(NOE )=19.261 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1614.272 E(kin)=793.113 temperature=989.127 | | Etotal =821.159 grad(E)=65.917 E(BOND)=268.335 E(ANGL)=393.914 | | E(IMPR)=82.694 E(VDW )=24.842 E(CDIH)=29.473 E(NOE )=21.901 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1577.337 E(kin)=801.103 temperature=999.092 | | Etotal =776.234 grad(E)=62.741 E(BOND)=254.438 E(ANGL)=360.097 | | E(IMPR)=77.119 E(VDW )=23.359 E(CDIH)=30.385 E(NOE )=30.835 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1621.891 E(kin)=811.477 temperature=1012.029 | | Etotal =810.415 grad(E)=63.802 E(BOND)=228.358 E(ANGL)=416.461 | | E(IMPR)=66.415 E(VDW )=22.316 E(CDIH)=37.857 E(NOE )=39.008 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1604.580 E(kin)=816.442 temperature=1018.221 | | Etotal =788.138 grad(E)=64.873 E(BOND)=250.550 E(ANGL)=391.469 | | E(IMPR)=78.696 E(VDW )=21.603 E(CDIH)=28.103 E(NOE )=17.717 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1604.144 E(kin)=840.601 temperature=1048.351 | | Etotal =763.543 grad(E)=60.969 E(BOND)=233.303 E(ANGL)=386.022 | | E(IMPR)=76.704 E(VDW )=20.412 E(CDIH)=27.713 E(NOE )=19.388 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1618.944 E(kin)=833.069 temperature=1038.957 | | Etotal =785.876 grad(E)=63.303 E(BOND)=263.279 E(ANGL)=350.624 | | E(IMPR)=88.853 E(VDW )=17.516 E(CDIH)=34.500 E(NOE )=31.103 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1609.695 E(kin)=767.985 temperature=957.788 | | Etotal =841.711 grad(E)=67.506 E(BOND)=306.356 E(ANGL)=367.421 | | E(IMPR)=98.200 E(VDW )=16.771 E(CDIH)=28.477 E(NOE )=24.487 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1626.264 E(kin)=786.536 temperature=980.924 | | Etotal =839.728 grad(E)=66.508 E(BOND)=258.111 E(ANGL)=416.525 | | E(IMPR)=101.025 E(VDW )=16.267 E(CDIH)=33.793 E(NOE )=14.008 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1636.801 E(kin)=815.394 temperature=1016.915 | | Etotal =821.407 grad(E)=63.122 E(BOND)=271.371 E(ANGL)=387.470 | | E(IMPR)=78.013 E(VDW )=15.079 E(CDIH)=52.191 E(NOE )=17.283 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1604.205 E(kin)=806.409 temperature=1005.709 | | Etotal =797.795 grad(E)=67.483 E(BOND)=286.232 E(ANGL)=371.800 | | E(IMPR)=68.418 E(VDW )=15.039 E(CDIH)=38.630 E(NOE )=17.676 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1609.637 E(kin)=823.702 temperature=1027.276 | | Etotal =785.935 grad(E)=63.530 E(BOND)=246.319 E(ANGL)=391.619 | | E(IMPR)=65.614 E(VDW )=12.233 E(CDIH)=48.120 E(NOE )=22.030 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1597.541 E(kin)=805.898 temperature=1005.072 | | Etotal =791.643 grad(E)=63.377 E(BOND)=267.884 E(ANGL)=375.021 | | E(IMPR)=71.808 E(VDW )=13.540 E(CDIH)=47.067 E(NOE )=16.322 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1589.043 E(kin)=811.118 temperature=1011.582 | | Etotal =777.925 grad(E)=65.677 E(BOND)=277.338 E(ANGL)=367.688 | | E(IMPR)=70.373 E(VDW )=14.637 E(CDIH)=32.788 E(NOE )=15.101 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1584.306 E(kin)=746.818 temperature=931.390 | | Etotal =837.488 grad(E)=66.318 E(BOND)=270.793 E(ANGL)=372.561 | | E(IMPR)=99.457 E(VDW )=14.069 E(CDIH)=37.590 E(NOE )=43.018 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1582.140 E(kin)=784.130 temperature=977.923 | | Etotal =798.010 grad(E)=67.167 E(BOND)=296.861 E(ANGL)=330.236 | | E(IMPR)=83.308 E(VDW )=15.658 E(CDIH)=32.625 E(NOE )=39.321 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1563.099 E(kin)=772.741 temperature=963.720 | | Etotal =790.358 grad(E)=66.115 E(BOND)=275.304 E(ANGL)=377.991 | | E(IMPR)=71.968 E(VDW )=15.794 E(CDIH)=28.701 E(NOE )=20.600 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1597.623 E(kin)=768.868 temperature=958.890 | | Etotal =828.755 grad(E)=68.537 E(BOND)=277.532 E(ANGL)=405.893 | | E(IMPR)=80.204 E(VDW )=15.959 E(CDIH)=31.260 E(NOE )=17.908 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1618.633 E(kin)=814.831 temperature=1016.212 | | Etotal =803.802 grad(E)=67.464 E(BOND)=255.043 E(ANGL)=409.628 | | E(IMPR)=67.160 E(VDW )=19.778 E(CDIH)=39.586 E(NOE )=12.607 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1605.383 E(kin)=769.649 temperature=959.863 | | Etotal =835.734 grad(E)=66.380 E(BOND)=284.472 E(ANGL)=393.098 | | E(IMPR)=87.293 E(VDW )=19.007 E(CDIH)=33.559 E(NOE )=18.305 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1593.088 E(kin)=775.143 temperature=966.715 | | Etotal =817.945 grad(E)=68.184 E(BOND)=294.800 E(ANGL)=388.600 | | E(IMPR)=62.560 E(VDW )=17.528 E(CDIH)=27.471 E(NOE )=26.987 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1620.505 E(kin)=822.793 temperature=1026.142 | | Etotal =797.712 grad(E)=62.595 E(BOND)=254.054 E(ANGL)=389.171 | | E(IMPR)=79.737 E(VDW )=18.769 E(CDIH)=31.771 E(NOE )=24.210 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1638.352 E(kin)=846.079 temperature=1055.183 | | Etotal =792.272 grad(E)=66.087 E(BOND)=280.518 E(ANGL)=353.650 | | E(IMPR)=88.551 E(VDW )=16.689 E(CDIH)=27.781 E(NOE )=25.084 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1602.323 E(kin)=772.294 temperature=963.163 | | Etotal =830.028 grad(E)=67.797 E(BOND)=306.244 E(ANGL)=350.800 | | E(IMPR)=92.270 E(VDW )=15.147 E(CDIH)=36.491 E(NOE )=29.076 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1590.798 E(kin)=809.202 temperature=1009.191 | | Etotal =781.597 grad(E)=64.302 E(BOND)=266.429 E(ANGL)=354.555 | | E(IMPR)=83.040 E(VDW )=14.273 E(CDIH)=39.484 E(NOE )=23.816 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1612.002 E(kin)=791.678 temperature=987.337 | | Etotal =820.324 grad(E)=68.303 E(BOND)=302.353 E(ANGL)=339.403 | | E(IMPR)=89.408 E(VDW )=15.300 E(CDIH)=41.276 E(NOE )=32.585 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1591.716 E(kin)=802.858 temperature=1001.280 | | Etotal =788.858 grad(E)=65.650 E(BOND)=305.256 E(ANGL)=311.912 | | E(IMPR)=89.108 E(VDW )=15.831 E(CDIH)=36.309 E(NOE )=30.443 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1595.157 E(kin)=774.196 temperature=965.535 | | Etotal =820.961 grad(E)=67.339 E(BOND)=282.397 E(ANGL)=359.387 | | E(IMPR)=90.587 E(VDW )=15.690 E(CDIH)=35.132 E(NOE )=37.768 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1610.873 E(kin)=785.368 temperature=979.468 | | Etotal =825.505 grad(E)=69.671 E(BOND)=268.345 E(ANGL)=379.795 | | E(IMPR)=99.966 E(VDW )=15.096 E(CDIH)=49.286 E(NOE )=13.017 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1600.296 E(kin)=851.462 temperature=1061.896 | | Etotal =748.834 grad(E)=63.097 E(BOND)=255.681 E(ANGL)=339.326 | | E(IMPR)=67.032 E(VDW )=13.394 E(CDIH)=51.110 E(NOE )=22.292 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1571.117 E(kin)=816.156 temperature=1017.864 | | Etotal =754.961 grad(E)=65.946 E(BOND)=266.451 E(ANGL)=317.858 | | E(IMPR)=92.787 E(VDW )=13.991 E(CDIH)=46.329 E(NOE )=17.545 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1559.967 E(kin)=805.611 temperature=1004.713 | | Etotal =754.356 grad(E)=64.707 E(BOND)=257.718 E(ANGL)=348.599 | | E(IMPR)=60.117 E(VDW )=14.520 E(CDIH)=40.321 E(NOE )=33.081 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1574.921 E(kin)=777.508 temperature=969.665 | | Etotal =797.413 grad(E)=66.733 E(BOND)=295.634 E(ANGL)=353.776 | | E(IMPR)=78.113 E(VDW )=15.332 E(CDIH)=38.171 E(NOE )=16.387 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1597.960 E(kin)=804.831 temperature=1003.741 | | Etotal =793.129 grad(E)=65.979 E(BOND)=255.982 E(ANGL)=366.639 | | E(IMPR)=92.473 E(VDW )=15.891 E(CDIH)=43.343 E(NOE )=18.800 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1616.501 E(kin)=772.470 temperature=963.382 | | Etotal =844.031 grad(E)=68.112 E(BOND)=275.133 E(ANGL)=397.364 | | E(IMPR)=92.375 E(VDW )=16.908 E(CDIH)=46.400 E(NOE )=15.851 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1589.965 E(kin)=762.456 temperature=950.893 | | Etotal =827.509 grad(E)=69.186 E(BOND)=277.780 E(ANGL)=384.100 | | E(IMPR)=89.096 E(VDW )=17.925 E(CDIH)=34.668 E(NOE )=23.940 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1590.732 E(kin)=775.895 temperature=967.653 | | Etotal =814.837 grad(E)=69.868 E(BOND)=315.484 E(ANGL)=342.322 | | E(IMPR)=84.165 E(VDW )=17.244 E(CDIH)=32.806 E(NOE )=22.817 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1601.657 E(kin)=787.239 temperature=981.801 | | Etotal =814.418 grad(E)=65.568 E(BOND)=315.272 E(ANGL)=337.977 | | E(IMPR)=84.317 E(VDW )=17.504 E(CDIH)=36.723 E(NOE )=22.625 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1602.335 E(kin)=799.167 temperature=996.677 | | Etotal =803.168 grad(E)=65.538 E(BOND)=244.077 E(ANGL)=396.905 | | E(IMPR)=99.853 E(VDW )=18.448 E(CDIH)=25.362 E(NOE )=18.523 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1614.573 E(kin)=821.037 temperature=1023.952 | | Etotal =793.536 grad(E)=67.037 E(BOND)=270.366 E(ANGL)=352.947 | | E(IMPR)=86.050 E(VDW )=20.400 E(CDIH)=28.731 E(NOE )=35.041 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1600.211 E(kin)=822.821 temperature=1026.176 | | Etotal =777.391 grad(E)=64.988 E(BOND)=285.677 E(ANGL)=365.758 | | E(IMPR)=66.879 E(VDW )=22.776 E(CDIH)=27.563 E(NOE )=8.738 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1598.976 E(kin)=844.102 temperature=1052.717 | | Etotal =754.875 grad(E)=64.982 E(BOND)=230.004 E(ANGL)=370.256 | | E(IMPR)=87.812 E(VDW )=21.259 E(CDIH)=30.521 E(NOE )=15.023 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1582.482 E(kin)=808.963 temperature=1008.894 | | Etotal =773.518 grad(E)=65.525 E(BOND)=256.384 E(ANGL)=345.611 | | E(IMPR)=87.174 E(VDW )=21.500 E(CDIH)=38.040 E(NOE )=24.809 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1620.158 E(kin)=785.921 temperature=980.158 | | Etotal =834.236 grad(E)=67.648 E(BOND)=281.568 E(ANGL)=382.775 | | E(IMPR)=87.990 E(VDW )=21.844 E(CDIH)=33.264 E(NOE )=26.796 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1594.228 E(kin)=795.901 temperature=992.604 | | Etotal =798.327 grad(E)=66.287 E(BOND)=282.133 E(ANGL)=375.641 | | E(IMPR)=88.731 E(VDW )=19.396 E(CDIH)=25.301 E(NOE )=7.125 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1600.314 E(kin)=846.242 temperature=1055.386 | | Etotal =754.073 grad(E)=66.938 E(BOND)=246.691 E(ANGL)=375.531 | | E(IMPR)=64.098 E(VDW )=18.568 E(CDIH)=34.428 E(NOE )=14.756 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1603.618 E(kin)=818.668 temperature=1020.997 | | Etotal =784.950 grad(E)=69.034 E(BOND)=287.575 E(ANGL)=357.315 | | E(IMPR)=81.471 E(VDW )=19.166 E(CDIH)=25.111 E(NOE )=14.311 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1609.856 E(kin)=807.137 temperature=1006.617 | | Etotal =802.718 grad(E)=68.311 E(BOND)=267.579 E(ANGL)=373.728 | | E(IMPR)=91.906 E(VDW )=19.217 E(CDIH)=26.023 E(NOE )=24.264 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1615.273 E(kin)=804.977 temperature=1003.923 | | Etotal =810.296 grad(E)=70.300 E(BOND)=315.287 E(ANGL)=334.278 | | E(IMPR)=83.515 E(VDW )=18.067 E(CDIH)=37.087 E(NOE )=22.063 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1597.657 E(kin)=784.984 temperature=978.989 | | Etotal =812.672 grad(E)=70.503 E(BOND)=275.570 E(ANGL)=374.422 | | E(IMPR)=85.538 E(VDW )=18.255 E(CDIH)=29.168 E(NOE )=29.719 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1611.212 E(kin)=830.393 temperature=1035.620 | | Etotal =780.819 grad(E)=65.808 E(BOND)=279.039 E(ANGL)=363.778 | | E(IMPR)=65.652 E(VDW )=20.763 E(CDIH)=31.804 E(NOE )=19.783 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1595.961 E(kin)=791.810 temperature=987.502 | | Etotal =804.151 grad(E)=68.165 E(BOND)=281.802 E(ANGL)=392.545 | | E(IMPR)=52.447 E(VDW )=24.610 E(CDIH)=32.831 E(NOE )=19.917 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1612.802 E(kin)=818.135 temperature=1020.333 | | Etotal =794.667 grad(E)=67.962 E(BOND)=280.064 E(ANGL)=353.198 | | E(IMPR)=85.032 E(VDW )=26.695 E(CDIH)=31.586 E(NOE )=18.092 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1619.196 E(kin)=825.382 temperature=1029.371 | | Etotal =793.814 grad(E)=66.728 E(BOND)=276.906 E(ANGL)=367.362 | | E(IMPR)=60.683 E(VDW )=26.855 E(CDIH)=37.190 E(NOE )=24.818 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1642.149 E(kin)=759.249 temperature=946.893 | | Etotal =882.900 grad(E)=72.283 E(BOND)=323.551 E(ANGL)=372.135 | | E(IMPR)=93.695 E(VDW )=25.852 E(CDIH)=41.631 E(NOE )=26.036 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1603.982 E(kin)=793.657 temperature=989.805 | | Etotal =810.325 grad(E)=67.511 E(BOND)=249.943 E(ANGL)=389.614 | | E(IMPR)=95.499 E(VDW )=25.389 E(CDIH)=30.583 E(NOE )=19.297 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1609.376 E(kin)=837.218 temperature=1044.132 | | Etotal =772.158 grad(E)=64.975 E(BOND)=258.758 E(ANGL)=354.312 | | E(IMPR)=85.795 E(VDW )=26.065 E(CDIH)=36.011 E(NOE )=11.216 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1602.918 E(kin)=772.864 temperature=963.873 | | Etotal =830.055 grad(E)=68.491 E(BOND)=287.254 E(ANGL)=379.950 | | E(IMPR)=76.269 E(VDW )=27.753 E(CDIH)=36.626 E(NOE )=22.203 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1610.462 E(kin)=810.478 temperature=1010.783 | | Etotal =799.985 grad(E)=69.703 E(BOND)=291.261 E(ANGL)=363.129 | | E(IMPR)=68.558 E(VDW )=27.741 E(CDIH)=31.446 E(NOE )=17.848 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1611.870 E(kin)=796.600 temperature=993.475 | | Etotal =815.271 grad(E)=69.497 E(BOND)=301.585 E(ANGL)=381.439 | | E(IMPR)=59.066 E(VDW )=26.734 E(CDIH)=32.636 E(NOE )=13.810 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1599.437 E(kin)=785.561 temperature=979.708 | | Etotal =813.876 grad(E)=71.989 E(BOND)=311.438 E(ANGL)=364.012 | | E(IMPR)=66.341 E(VDW )=24.458 E(CDIH)=32.423 E(NOE )=15.205 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1618.786 E(kin)=781.183 temperature=974.249 | | Etotal =837.602 grad(E)=69.017 E(BOND)=280.841 E(ANGL)=408.372 | | E(IMPR)=74.744 E(VDW )=21.921 E(CDIH)=36.822 E(NOE )=14.902 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1613.605 E(kin)=789.600 temperature=984.746 | | Etotal =824.004 grad(E)=70.341 E(BOND)=317.519 E(ANGL)=371.489 | | E(IMPR)=71.517 E(VDW )=20.849 E(CDIH)=29.156 E(NOE )=13.474 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1593.892 E(kin)=844.128 temperature=1052.750 | | Etotal =749.764 grad(E)=64.401 E(BOND)=290.669 E(ANGL)=314.999 | | E(IMPR)=81.996 E(VDW )=19.380 E(CDIH)=22.478 E(NOE )=20.241 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1582.830 E(kin)=777.787 temperature=970.013 | | Etotal =805.043 grad(E)=67.779 E(BOND)=289.897 E(ANGL)=378.452 | | E(IMPR)=81.492 E(VDW )=18.330 E(CDIH)=26.238 E(NOE )=10.633 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1593.119 E(kin)=762.705 temperature=951.204 | | Etotal =830.414 grad(E)=66.243 E(BOND)=290.850 E(ANGL)=398.896 | | E(IMPR)=72.784 E(VDW )=17.011 E(CDIH)=29.120 E(NOE )=21.752 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1587.717 E(kin)=799.115 temperature=996.612 | | Etotal =788.602 grad(E)=67.124 E(BOND)=289.330 E(ANGL)=371.179 | | E(IMPR)=75.654 E(VDW )=17.488 E(CDIH)=23.035 E(NOE )=11.916 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1567.683 E(kin)=763.017 temperature=951.592 | | Etotal =804.666 grad(E)=65.815 E(BOND)=253.483 E(ANGL)=420.826 | | E(IMPR)=67.713 E(VDW )=18.119 E(CDIH)=31.380 E(NOE )=13.146 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1577.120 E(kin)=796.968 temperature=993.934 | | Etotal =780.153 grad(E)=66.460 E(BOND)=280.359 E(ANGL)=364.361 | | E(IMPR)=75.451 E(VDW )=19.244 E(CDIH)=30.723 E(NOE )=10.015 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1583.039 E(kin)=835.782 temperature=1042.341 | | Etotal =747.257 grad(E)=63.506 E(BOND)=279.979 E(ANGL)=342.188 | | E(IMPR)=65.110 E(VDW )=19.835 E(CDIH)=33.046 E(NOE )=7.099 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1596.595 E(kin)=792.078 temperature=987.836 | | Etotal =804.517 grad(E)=66.691 E(BOND)=266.214 E(ANGL)=377.110 | | E(IMPR)=94.873 E(VDW )=19.585 E(CDIH)=27.263 E(NOE )=19.471 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1596.161 E(kin)=811.205 temperature=1011.690 | | Etotal =784.956 grad(E)=64.070 E(BOND)=281.021 E(ANGL)=353.817 | | E(IMPR)=85.548 E(VDW )=20.716 E(CDIH)=24.617 E(NOE )=19.237 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1636.412 E(kin)=860.250 temperature=1072.856 | | Etotal =776.162 grad(E)=66.524 E(BOND)=258.062 E(ANGL)=365.565 | | E(IMPR)=81.541 E(VDW )=21.400 E(CDIH)=31.268 E(NOE )=18.326 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1621.597 E(kin)=821.087 temperature=1024.014 | | Etotal =800.510 grad(E)=67.085 E(BOND)=286.779 E(ANGL)=359.278 | | E(IMPR)=92.309 E(VDW )=22.010 E(CDIH)=19.815 E(NOE )=20.319 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1636.099 E(kin)=788.995 temperature=983.991 | | Etotal =847.104 grad(E)=67.768 E(BOND)=258.113 E(ANGL)=448.065 | | E(IMPR)=60.779 E(VDW )=24.176 E(CDIH)=24.873 E(NOE )=31.098 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1617.712 E(kin)=768.550 temperature=958.493 | | Etotal =849.162 grad(E)=69.119 E(BOND)=283.940 E(ANGL)=401.248 | | E(IMPR)=98.522 E(VDW )=23.508 E(CDIH)=27.130 E(NOE )=14.814 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1596.500 E(kin)=834.561 temperature=1040.818 | | Etotal =761.940 grad(E)=63.189 E(BOND)=241.348 E(ANGL)=367.044 | | E(IMPR)=68.779 E(VDW )=21.090 E(CDIH)=38.063 E(NOE )=25.615 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1595.891 E(kin)=793.572 temperature=989.699 | | Etotal =802.320 grad(E)=68.727 E(BOND)=300.355 E(ANGL)=363.406 | | E(IMPR)=73.032 E(VDW )=19.592 E(CDIH)=30.325 E(NOE )=15.609 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1600.241 E(kin)=766.817 temperature=956.332 | | Etotal =833.424 grad(E)=69.435 E(BOND)=301.797 E(ANGL)=384.673 | | E(IMPR)=72.884 E(VDW )=20.140 E(CDIH)=25.857 E(NOE )=28.075 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1620.370 E(kin)=801.754 temperature=999.904 | | Etotal =818.616 grad(E)=68.681 E(BOND)=287.753 E(ANGL)=400.627 | | E(IMPR)=60.089 E(VDW )=20.384 E(CDIH)=27.323 E(NOE )=22.439 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1608.922 E(kin)=821.454 temperature=1024.472 | | Etotal =787.468 grad(E)=68.570 E(BOND)=277.806 E(ANGL)=374.706 | | E(IMPR)=71.795 E(VDW )=21.649 E(CDIH)=25.552 E(NOE )=15.960 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1633.736 E(kin)=747.332 temperature=932.031 | | Etotal =886.405 grad(E)=72.976 E(BOND)=338.400 E(ANGL)=407.081 | | E(IMPR)=76.494 E(VDW )=23.379 E(CDIH)=24.465 E(NOE )=16.586 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1626.595 E(kin)=807.199 temperature=1006.693 | | Etotal =819.396 grad(E)=67.437 E(BOND)=284.082 E(ANGL)=399.475 | | E(IMPR)=71.108 E(VDW )=24.184 E(CDIH)=27.674 E(NOE )=12.874 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1608.310 E(kin)=799.317 temperature=996.865 | | Etotal =808.992 grad(E)=67.239 E(BOND)=269.978 E(ANGL)=394.144 | | E(IMPR)=62.438 E(VDW )=23.274 E(CDIH)=26.459 E(NOE )=32.698 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1615.042 E(kin)=829.846 temperature=1034.937 | | Etotal =785.197 grad(E)=67.391 E(BOND)=279.871 E(ANGL)=375.448 | | E(IMPR)=53.058 E(VDW )=23.936 E(CDIH)=28.445 E(NOE )=24.439 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1604.110 E(kin)=779.574 temperature=972.242 | | Etotal =824.536 grad(E)=69.413 E(BOND)=301.037 E(ANGL)=389.305 | | E(IMPR)=69.699 E(VDW )=22.583 E(CDIH)=25.305 E(NOE )=16.607 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1595.625 E(kin)=831.881 temperature=1037.476 | | Etotal =763.744 grad(E)=66.281 E(BOND)=284.757 E(ANGL)=338.557 | | E(IMPR)=71.169 E(VDW )=21.030 E(CDIH)=31.472 E(NOE )=16.758 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1588.984 E(kin)=825.384 temperature=1029.374 | | Etotal =763.600 grad(E)=65.503 E(BOND)=264.961 E(ANGL)=369.933 | | E(IMPR)=67.065 E(VDW )=19.186 E(CDIH)=27.342 E(NOE )=15.113 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1590.974 E(kin)=763.871 temperature=952.658 | | Etotal =827.103 grad(E)=70.145 E(BOND)=296.356 E(ANGL)=409.478 | | E(IMPR)=66.067 E(VDW )=17.799 E(CDIH)=27.393 E(NOE )=10.009 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1603.468 E(kin)=868.527 temperature=1083.179 | | Etotal =734.941 grad(E)=63.147 E(BOND)=245.000 E(ANGL)=360.593 | | E(IMPR)=57.128 E(VDW )=17.835 E(CDIH)=37.761 E(NOE )=16.625 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1620.934 E(kin)=839.995 temperature=1047.596 | | Etotal =780.939 grad(E)=66.826 E(BOND)=267.890 E(ANGL)=385.203 | | E(IMPR)=64.387 E(VDW )=18.663 E(CDIH)=36.239 E(NOE )=8.556 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1606.040 E(kin)=809.634 temperature=1009.731 | | Etotal =796.406 grad(E)=68.594 E(BOND)=278.641 E(ANGL)=389.882 | | E(IMPR)=65.060 E(VDW )=17.647 E(CDIH)=33.902 E(NOE )=11.274 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1597.588 E(kin)=826.903 temperature=1031.268 | | Etotal =770.684 grad(E)=66.588 E(BOND)=295.934 E(ANGL)=332.429 | | E(IMPR)=80.321 E(VDW )=17.758 E(CDIH)=31.817 E(NOE )=12.425 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1595.654 E(kin)=789.284 temperature=984.351 | | Etotal =806.371 grad(E)=66.415 E(BOND)=275.726 E(ANGL)=406.087 | | E(IMPR)=51.464 E(VDW )=18.620 E(CDIH)=36.190 E(NOE )=18.284 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1596.082 E(kin)=843.575 temperature=1052.060 | | Etotal =752.507 grad(E)=66.855 E(BOND)=264.281 E(ANGL)=363.543 | | E(IMPR)=67.258 E(VDW )=19.709 E(CDIH)=29.803 E(NOE )=7.914 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1593.456 E(kin)=778.448 temperature=970.837 | | Etotal =815.009 grad(E)=68.589 E(BOND)=304.082 E(ANGL)=385.167 | | E(IMPR)=61.408 E(VDW )=18.158 E(CDIH)=31.964 E(NOE )=14.230 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1608.857 E(kin)=755.199 temperature=941.843 | | Etotal =853.658 grad(E)=71.836 E(BOND)=318.428 E(ANGL)=369.284 | | E(IMPR)=76.444 E(VDW )=18.100 E(CDIH)=36.242 E(NOE )=35.160 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1620.315 E(kin)=786.269 temperature=980.591 | | Etotal =834.045 grad(E)=71.001 E(BOND)=312.255 E(ANGL)=371.302 | | E(IMPR)=88.562 E(VDW )=17.946 E(CDIH)=29.952 E(NOE )=14.029 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1631.735 E(kin)=797.645 temperature=994.779 | | Etotal =834.090 grad(E)=70.122 E(BOND)=301.827 E(ANGL)=404.907 | | E(IMPR)=55.644 E(VDW )=17.799 E(CDIH)=36.223 E(NOE )=17.691 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1605.913 E(kin)=788.522 temperature=983.401 | | Etotal =817.391 grad(E)=66.482 E(BOND)=265.012 E(ANGL)=414.385 | | E(IMPR)=66.512 E(VDW )=17.068 E(CDIH)=35.147 E(NOE )=19.267 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1614.826 E(kin)=795.749 temperature=992.414 | | Etotal =819.077 grad(E)=67.174 E(BOND)=283.225 E(ANGL)=390.971 | | E(IMPR)=68.276 E(VDW )=16.871 E(CDIH)=31.739 E(NOE )=27.995 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1604.980 E(kin)=850.170 temperature=1060.285 | | Etotal =754.810 grad(E)=64.924 E(BOND)=251.921 E(ANGL)=373.681 | | E(IMPR)=63.354 E(VDW )=16.942 E(CDIH)=31.831 E(NOE )=17.081 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1609.914 E(kin)=793.818 temperature=990.006 | | Etotal =816.096 grad(E)=69.329 E(BOND)=284.014 E(ANGL)=394.648 | | E(IMPR)=73.330 E(VDW )=19.315 E(CDIH)=30.038 E(NOE )=14.752 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1613.412 E(kin)=799.893 temperature=997.582 | | Etotal =813.519 grad(E)=67.965 E(BOND)=286.080 E(ANGL)=396.900 | | E(IMPR)=57.003 E(VDW )=20.076 E(CDIH)=30.904 E(NOE )=22.557 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1612.568 E(kin)=783.055 temperature=976.583 | | Etotal =829.512 grad(E)=70.904 E(BOND)=304.502 E(ANGL)=399.401 | | E(IMPR)=56.755 E(VDW )=20.821 E(CDIH)=35.073 E(NOE )=12.961 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1610.446 E(kin)=783.948 temperature=977.696 | | Etotal =826.498 grad(E)=70.474 E(BOND)=265.296 E(ANGL)=406.285 | | E(IMPR)=65.946 E(VDW )=20.097 E(CDIH)=39.907 E(NOE )=28.967 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1627.956 E(kin)=837.487 temperature=1044.467 | | Etotal =790.469 grad(E)=66.305 E(BOND)=276.158 E(ANGL)=347.461 | | E(IMPR)=79.892 E(VDW )=19.795 E(CDIH)=37.561 E(NOE )=29.602 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1639.211 E(kin)=807.293 temperature=1006.811 | | Etotal =831.918 grad(E)=70.331 E(BOND)=310.327 E(ANGL)=372.247 | | E(IMPR)=74.557 E(VDW )=17.438 E(CDIH)=37.742 E(NOE )=19.608 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1618.684 E(kin)=798.212 temperature=995.486 | | Etotal =820.472 grad(E)=69.292 E(BOND)=285.897 E(ANGL)=387.244 | | E(IMPR)=83.424 E(VDW )=17.924 E(CDIH)=30.824 E(NOE )=15.159 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1609.300 E(kin)=788.001 temperature=982.752 | | Etotal =821.298 grad(E)=68.062 E(BOND)=283.190 E(ANGL)=384.353 | | E(IMPR)=72.995 E(VDW )=17.171 E(CDIH)=37.018 E(NOE )=26.571 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1620.493 E(kin)=806.936 temperature=1006.366 | | Etotal =813.557 grad(E)=66.467 E(BOND)=291.433 E(ANGL)=370.963 | | E(IMPR)=69.220 E(VDW )=19.804 E(CDIH)=37.464 E(NOE )=24.672 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1649.347 E(kin)=851.333 temperature=1061.736 | | Etotal =798.013 grad(E)=65.024 E(BOND)=265.829 E(ANGL)=392.378 | | E(IMPR)=57.358 E(VDW )=19.031 E(CDIH)=39.535 E(NOE )=23.881 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1640.407 E(kin)=828.284 temperature=1032.990 | | Etotal =812.123 grad(E)=69.280 E(BOND)=263.084 E(ANGL)=385.983 | | E(IMPR)=91.830 E(VDW )=16.963 E(CDIH)=34.863 E(NOE )=19.401 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1640.117 E(kin)=824.780 temperature=1028.620 | | Etotal =815.337 grad(E)=69.616 E(BOND)=324.385 E(ANGL)=341.868 | | E(IMPR)=76.577 E(VDW )=16.708 E(CDIH)=36.935 E(NOE )=18.864 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1624.439 E(kin)=808.721 temperature=1008.592 | | Etotal =815.718 grad(E)=71.815 E(BOND)=299.212 E(ANGL)=389.127 | | E(IMPR)=70.576 E(VDW )=15.366 E(CDIH)=31.777 E(NOE )=9.661 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1605.350 E(kin)=844.351 temperature=1053.027 | | Etotal =760.999 grad(E)=65.285 E(BOND)=261.145 E(ANGL)=353.087 | | E(IMPR)=63.417 E(VDW )=15.049 E(CDIH)=34.574 E(NOE )=33.726 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1615.986 E(kin)=792.149 temperature=987.925 | | Etotal =823.837 grad(E)=72.656 E(BOND)=342.211 E(ANGL)=359.196 | | E(IMPR)=59.305 E(VDW )=14.648 E(CDIH)=27.888 E(NOE )=20.589 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1648.214 E(kin)=799.970 temperature=997.679 | | Etotal =848.244 grad(E)=70.543 E(BOND)=291.367 E(ANGL)=412.312 | | E(IMPR)=83.383 E(VDW )=15.989 E(CDIH)=28.175 E(NOE )=17.016 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1641.259 E(kin)=819.954 temperature=1022.601 | | Etotal =821.305 grad(E)=68.637 E(BOND)=324.122 E(ANGL)=344.332 | | E(IMPR)=80.875 E(VDW )=17.311 E(CDIH)=31.970 E(NOE )=22.697 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1617.526 E(kin)=777.685 temperature=969.886 | | Etotal =839.841 grad(E)=70.454 E(BOND)=280.658 E(ANGL)=397.531 | | E(IMPR)=91.310 E(VDW )=17.556 E(CDIH)=37.643 E(NOE )=15.142 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1626.505 E(kin)=796.636 temperature=993.520 | | Etotal =829.869 grad(E)=70.323 E(BOND)=312.830 E(ANGL)=386.471 | | E(IMPR)=64.113 E(VDW )=18.851 E(CDIH)=27.709 E(NOE )=19.895 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1622.910 E(kin)=796.745 temperature=993.657 | | Etotal =826.165 grad(E)=71.088 E(BOND)=311.534 E(ANGL)=367.209 | | E(IMPR)=91.371 E(VDW )=21.615 E(CDIH)=21.656 E(NOE )=12.781 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1628.542 E(kin)=802.917 temperature=1001.353 | | Etotal =825.625 grad(E)=68.779 E(BOND)=281.340 E(ANGL)=388.307 | | E(IMPR)=78.379 E(VDW )=21.444 E(CDIH)=32.737 E(NOE )=23.419 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1617.554 E(kin)=842.915 temperature=1051.237 | | Etotal =774.639 grad(E)=65.123 E(BOND)=299.666 E(ANGL)=330.307 | | E(IMPR)=69.604 E(VDW )=22.819 E(CDIH)=29.494 E(NOE )=22.748 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1619.379 E(kin)=801.258 temperature=999.284 | | Etotal =818.121 grad(E)=70.167 E(BOND)=265.012 E(ANGL)=416.330 | | E(IMPR)=68.552 E(VDW )=22.511 E(CDIH)=29.324 E(NOE )=16.393 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1634.494 E(kin)=815.063 temperature=1016.501 | | Etotal =819.431 grad(E)=71.972 E(BOND)=283.680 E(ANGL)=372.060 | | E(IMPR)=87.818 E(VDW )=20.583 E(CDIH)=26.304 E(NOE )=28.986 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1656.171 E(kin)=811.883 temperature=1012.536 | | Etotal =844.288 grad(E)=71.724 E(BOND)=295.862 E(ANGL)=380.517 | | E(IMPR)=100.286 E(VDW )=20.668 E(CDIH)=26.300 E(NOE )=20.655 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1620.415 E(kin)=800.698 temperature=998.586 | | Etotal =819.718 grad(E)=70.168 E(BOND)=277.927 E(ANGL)=392.905 | | E(IMPR)=71.613 E(VDW )=20.502 E(CDIH)=22.627 E(NOE )=34.143 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2867.367 E(kin)=823.043 temperature=1026.453 | | Etotal =2044.324 grad(E)=167.927 E(BOND)=272.893 E(ANGL)=923.994 | | E(IMPR)=776.461 E(VDW )=20.175 E(CDIH)=31.478 E(NOE )=19.323 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1862.178 E(kin)=841.773 temperature=1049.812 | | Etotal =1020.405 grad(E)=108.578 E(BOND)=334.447 E(ANGL)=435.819 | | E(IMPR)=167.374 E(VDW )=20.500 E(CDIH)=37.896 E(NOE )=24.370 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1787.603 E(kin)=840.159 temperature=1047.800 | | Etotal =947.444 grad(E)=111.922 E(BOND)=278.526 E(ANGL)=415.405 | | E(IMPR)=174.487 E(VDW )=20.005 E(CDIH)=37.484 E(NOE )=21.538 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1785.956 E(kin)=774.330 temperature=965.702 | | Etotal =1011.626 grad(E)=120.111 E(BOND)=273.051 E(ANGL)=438.541 | | E(IMPR)=221.062 E(VDW )=21.391 E(CDIH)=35.892 E(NOE )=21.689 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1758.302 E(kin)=775.719 temperature=967.434 | | Etotal =982.583 grad(E)=119.811 E(BOND)=267.471 E(ANGL)=446.995 | | E(IMPR)=192.588 E(VDW )=23.649 E(CDIH)=25.104 E(NOE )=26.775 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1766.123 E(kin)=734.376 temperature=915.873 | | Etotal =1031.747 grad(E)=117.262 E(BOND)=317.911 E(ANGL)=435.599 | | E(IMPR)=204.879 E(VDW )=25.728 E(CDIH)=26.856 E(NOE )=20.773 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1770.021 E(kin)=821.166 temperature=1024.113 | | Etotal =948.855 grad(E)=109.489 E(BOND)=313.245 E(ANGL)=395.414 | | E(IMPR)=167.176 E(VDW )=26.105 E(CDIH)=29.070 E(NOE )=17.845 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1774.590 E(kin)=768.718 temperature=958.703 | | Etotal =1005.872 grad(E)=113.396 E(BOND)=313.227 E(ANGL)=446.576 | | E(IMPR)=160.403 E(VDW )=25.815 E(CDIH)=30.961 E(NOE )=28.890 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1785.291 E(kin)=813.657 temperature=1014.748 | | Etotal =971.634 grad(E)=110.227 E(BOND)=270.763 E(ANGL)=426.595 | | E(IMPR)=197.178 E(VDW )=25.296 E(CDIH)=29.460 E(NOE )=22.343 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1743.706 E(kin)=764.094 temperature=952.936 | | Etotal =979.612 grad(E)=110.697 E(BOND)=302.872 E(ANGL)=443.489 | | E(IMPR)=155.297 E(VDW )=23.924 E(CDIH)=26.730 E(NOE )=27.299 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1727.459 E(kin)=837.664 temperature=1044.688 | | Etotal =889.796 grad(E)=102.544 E(BOND)=280.991 E(ANGL)=412.234 | | E(IMPR)=124.670 E(VDW )=23.321 E(CDIH)=27.954 E(NOE )=20.625 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1731.106 E(kin)=811.481 temperature=1012.034 | | Etotal =919.625 grad(E)=101.141 E(BOND)=303.588 E(ANGL)=422.908 | | E(IMPR)=118.850 E(VDW )=21.333 E(CDIH)=39.131 E(NOE )=13.814 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1740.412 E(kin)=800.776 temperature=998.684 | | Etotal =939.636 grad(E)=106.176 E(BOND)=286.499 E(ANGL)=429.824 | | E(IMPR)=153.734 E(VDW )=21.332 E(CDIH)=40.077 E(NOE )=8.170 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1749.603 E(kin)=763.530 temperature=952.233 | | Etotal =986.073 grad(E)=114.426 E(BOND)=297.275 E(ANGL)=436.223 | | E(IMPR)=182.602 E(VDW )=21.353 E(CDIH)=36.282 E(NOE )=12.337 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1732.338 E(kin)=820.101 temperature=1022.785 | | Etotal =912.237 grad(E)=110.188 E(BOND)=295.803 E(ANGL)=412.994 | | E(IMPR)=134.817 E(VDW )=18.105 E(CDIH)=26.824 E(NOE )=23.693 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1727.021 E(kin)=788.494 temperature=983.366 | | Etotal =938.528 grad(E)=107.702 E(BOND)=286.304 E(ANGL)=425.940 | | E(IMPR)=165.326 E(VDW )=16.786 E(CDIH)=26.589 E(NOE )=17.583 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1744.154 E(kin)=775.312 temperature=966.927 | | Etotal =968.842 grad(E)=109.536 E(BOND)=292.622 E(ANGL)=479.214 | | E(IMPR)=123.592 E(VDW )=16.243 E(CDIH)=28.236 E(NOE )=28.934 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1718.700 E(kin)=814.863 temperature=1016.252 | | Etotal =903.838 grad(E)=106.486 E(BOND)=276.777 E(ANGL)=436.679 | | E(IMPR)=123.161 E(VDW )=17.099 E(CDIH)=31.721 E(NOE )=18.401 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1708.774 E(kin)=822.673 temperature=1025.993 | | Etotal =886.100 grad(E)=104.335 E(BOND)=300.471 E(ANGL)=412.621 | | E(IMPR)=114.873 E(VDW )=16.820 E(CDIH)=23.265 E(NOE )=18.049 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1732.626 E(kin)=810.217 temperature=1010.457 | | Etotal =922.409 grad(E)=107.593 E(BOND)=258.043 E(ANGL)=468.042 | | E(IMPR)=128.960 E(VDW )=18.084 E(CDIH)=24.211 E(NOE )=25.070 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1731.601 E(kin)=785.024 temperature=979.039 | | Etotal =946.577 grad(E)=109.453 E(BOND)=293.681 E(ANGL)=472.515 | | E(IMPR)=115.903 E(VDW )=18.066 E(CDIH)=30.744 E(NOE )=15.668 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1734.448 E(kin)=793.847 temperature=990.042 | | Etotal =940.601 grad(E)=107.899 E(BOND)=262.538 E(ANGL)=481.482 | | E(IMPR)=129.937 E(VDW )=16.512 E(CDIH)=34.279 E(NOE )=15.854 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1725.619 E(kin)=788.108 temperature=982.884 | | Etotal =937.511 grad(E)=106.129 E(BOND)=321.916 E(ANGL)=393.333 | | E(IMPR)=144.262 E(VDW )=13.961 E(CDIH)=32.030 E(NOE )=32.008 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1716.157 E(kin)=818.862 temperature=1021.239 | | Etotal =897.295 grad(E)=102.160 E(BOND)=309.620 E(ANGL)=411.506 | | E(IMPR)=111.473 E(VDW )=13.651 E(CDIH)=28.108 E(NOE )=22.937 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1740.293 E(kin)=768.384 temperature=958.286 | | Etotal =971.909 grad(E)=104.545 E(BOND)=339.547 E(ANGL)=457.594 | | E(IMPR)=97.929 E(VDW )=14.339 E(CDIH)=33.401 E(NOE )=29.098 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1746.475 E(kin)=832.149 temperature=1037.810 | | Etotal =914.326 grad(E)=99.798 E(BOND)=320.658 E(ANGL)=399.849 | | E(IMPR)=122.718 E(VDW )=14.914 E(CDIH)=33.213 E(NOE )=22.974 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1718.622 E(kin)=807.448 temperature=1007.005 | | Etotal =911.174 grad(E)=99.478 E(BOND)=278.944 E(ANGL)=418.402 | | E(IMPR)=149.566 E(VDW )=14.597 E(CDIH)=27.831 E(NOE )=21.835 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1711.640 E(kin)=849.161 temperature=1059.026 | | Etotal =862.479 grad(E)=98.786 E(BOND)=245.328 E(ANGL)=422.509 | | E(IMPR)=126.788 E(VDW )=15.047 E(CDIH)=29.600 E(NOE )=23.207 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1728.335 E(kin)=799.078 temperature=996.566 | | Etotal =929.257 grad(E)=102.808 E(BOND)=284.570 E(ANGL)=439.920 | | E(IMPR)=145.606 E(VDW )=14.685 E(CDIH)=29.398 E(NOE )=15.078 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1694.763 E(kin)=811.826 temperature=1012.465 | | Etotal =882.937 grad(E)=99.226 E(BOND)=279.318 E(ANGL)=430.949 | | E(IMPR)=117.269 E(VDW )=14.533 E(CDIH)=26.380 E(NOE )=14.488 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1721.926 E(kin)=782.509 temperature=975.902 | | Etotal =939.418 grad(E)=105.618 E(BOND)=263.510 E(ANGL)=459.339 | | E(IMPR)=146.290 E(VDW )=15.202 E(CDIH)=36.833 E(NOE )=18.243 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1734.752 E(kin)=833.957 temperature=1040.065 | | Etotal =900.794 grad(E)=108.964 E(BOND)=327.205 E(ANGL)=363.156 | | E(IMPR)=145.171 E(VDW )=15.140 E(CDIH)=31.319 E(NOE )=18.803 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1713.001 E(kin)=839.266 temperature=1046.686 | | Etotal =873.734 grad(E)=98.471 E(BOND)=267.305 E(ANGL)=418.485 | | E(IMPR)=132.178 E(VDW )=15.016 E(CDIH)=22.581 E(NOE )=18.169 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1700.003 E(kin)=769.944 temperature=960.231 | | Etotal =930.059 grad(E)=101.505 E(BOND)=323.868 E(ANGL)=439.471 | | E(IMPR)=108.572 E(VDW )=15.321 E(CDIH)=27.384 E(NOE )=15.443 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1704.286 E(kin)=815.924 temperature=1017.576 | | Etotal =888.361 grad(E)=99.714 E(BOND)=271.845 E(ANGL)=407.582 | | E(IMPR)=141.223 E(VDW )=15.949 E(CDIH)=35.468 E(NOE )=16.294 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1719.479 E(kin)=770.358 temperature=960.748 | | Etotal =949.121 grad(E)=102.463 E(BOND)=310.570 E(ANGL)=449.189 | | E(IMPR)=119.340 E(VDW )=16.086 E(CDIH)=37.376 E(NOE )=16.561 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1705.658 E(kin)=856.348 temperature=1067.990 | | Etotal =849.310 grad(E)=96.424 E(BOND)=284.066 E(ANGL)=418.825 | | E(IMPR)=84.664 E(VDW )=17.077 E(CDIH)=32.734 E(NOE )=11.944 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1694.242 E(kin)=798.742 temperature=996.147 | | Etotal =895.499 grad(E)=98.133 E(BOND)=309.524 E(ANGL)=420.137 | | E(IMPR)=95.627 E(VDW )=16.758 E(CDIH)=33.792 E(NOE )=19.660 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1700.450 E(kin)=841.095 temperature=1048.967 | | Etotal =859.356 grad(E)=95.719 E(BOND)=312.986 E(ANGL)=399.708 | | E(IMPR)=83.894 E(VDW )=17.854 E(CDIH)=28.779 E(NOE )=16.134 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1708.386 E(kin)=809.231 temperature=1009.228 | | Etotal =899.155 grad(E)=97.668 E(BOND)=290.084 E(ANGL)=439.920 | | E(IMPR)=105.638 E(VDW )=18.952 E(CDIH)=28.096 E(NOE )=16.464 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1710.434 E(kin)=778.489 temperature=970.888 | | Etotal =931.945 grad(E)=101.440 E(BOND)=320.605 E(ANGL)=438.215 | | E(IMPR)=110.719 E(VDW )=18.835 E(CDIH)=29.952 E(NOE )=13.618 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1702.094 E(kin)=737.333 temperature=919.561 | | Etotal =964.761 grad(E)=105.048 E(BOND)=357.827 E(ANGL)=424.896 | | E(IMPR)=109.433 E(VDW )=19.265 E(CDIH)=28.487 E(NOE )=24.854 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1719.463 E(kin)=762.876 temperature=951.417 | | Etotal =956.586 grad(E)=103.998 E(BOND)=327.044 E(ANGL)=441.336 | | E(IMPR)=110.825 E(VDW )=18.194 E(CDIH)=30.444 E(NOE )=28.744 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1722.829 E(kin)=802.386 temperature=1000.691 | | Etotal =920.443 grad(E)=101.537 E(BOND)=281.538 E(ANGL)=449.288 | | E(IMPR)=126.764 E(VDW )=17.443 E(CDIH)=31.077 E(NOE )=14.332 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1719.738 E(kin)=777.300 temperature=969.406 | | Etotal =942.438 grad(E)=99.918 E(BOND)=324.373 E(ANGL)=446.093 | | E(IMPR)=104.231 E(VDW )=15.457 E(CDIH)=39.397 E(NOE )=12.888 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1705.843 E(kin)=846.199 temperature=1055.332 | | Etotal =859.645 grad(E)=93.708 E(BOND)=309.752 E(ANGL)=379.014 | | E(IMPR)=105.497 E(VDW )=15.845 E(CDIH)=34.609 E(NOE )=14.927 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1719.634 E(kin)=850.422 temperature=1060.599 | | Etotal =869.213 grad(E)=97.575 E(BOND)=272.763 E(ANGL)=419.218 | | E(IMPR)=107.189 E(VDW )=15.218 E(CDIH)=27.837 E(NOE )=26.987 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1715.938 E(kin)=786.527 temperature=980.914 | | Etotal =929.411 grad(E)=103.964 E(BOND)=294.443 E(ANGL)=472.295 | | E(IMPR)=97.708 E(VDW )=16.820 E(CDIH)=31.374 E(NOE )=16.770 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1723.515 E(kin)=788.787 temperature=983.732 | | Etotal =934.728 grad(E)=99.109 E(BOND)=331.673 E(ANGL)=417.854 | | E(IMPR)=117.438 E(VDW )=17.013 E(CDIH)=32.152 E(NOE )=18.599 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1727.983 E(kin)=792.806 temperature=988.743 | | Etotal =935.177 grad(E)=103.610 E(BOND)=322.350 E(ANGL)=424.968 | | E(IMPR)=111.339 E(VDW )=17.396 E(CDIH)=33.678 E(NOE )=25.445 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1723.582 E(kin)=823.082 temperature=1026.502 | | Etotal =900.500 grad(E)=99.050 E(BOND)=331.295 E(ANGL)=389.215 | | E(IMPR)=116.305 E(VDW )=16.751 E(CDIH)=31.059 E(NOE )=15.876 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1699.299 E(kin)=802.445 temperature=1000.765 | | Etotal =896.854 grad(E)=94.632 E(BOND)=282.091 E(ANGL)=426.064 | | E(IMPR)=121.943 E(VDW )=15.802 E(CDIH)=29.398 E(NOE )=21.555 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1702.982 E(kin)=774.467 temperature=965.872 | | Etotal =928.515 grad(E)=99.635 E(BOND)=287.964 E(ANGL)=456.991 | | E(IMPR)=127.314 E(VDW )=16.342 E(CDIH)=27.838 E(NOE )=12.067 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1723.049 E(kin)=797.459 temperature=994.547 | | Etotal =925.590 grad(E)=100.822 E(BOND)=307.582 E(ANGL)=437.532 | | E(IMPR)=103.911 E(VDW )=16.846 E(CDIH)=31.743 E(NOE )=27.976 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1743.894 E(kin)=805.967 temperature=1005.157 | | Etotal =937.927 grad(E)=101.775 E(BOND)=362.929 E(ANGL)=404.955 | | E(IMPR)=89.676 E(VDW )=18.268 E(CDIH)=39.068 E(NOE )=23.031 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1722.939 E(kin)=777.064 temperature=969.111 | | Etotal =945.875 grad(E)=99.384 E(BOND)=293.717 E(ANGL)=473.343 | | E(IMPR)=120.822 E(VDW )=18.552 E(CDIH)=27.248 E(NOE )=12.194 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1716.257 E(kin)=824.158 temperature=1027.844 | | Etotal =892.099 grad(E)=96.792 E(BOND)=288.580 E(ANGL)=420.759 | | E(IMPR)=116.745 E(VDW )=20.404 E(CDIH)=30.549 E(NOE )=15.062 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1735.194 E(kin)=755.779 temperature=942.565 | | Etotal =979.415 grad(E)=103.806 E(BOND)=366.594 E(ANGL)=394.543 | | E(IMPR)=152.851 E(VDW )=19.847 E(CDIH)=37.255 E(NOE )=8.325 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1725.558 E(kin)=771.506 temperature=962.180 | | Etotal =954.052 grad(E)=101.774 E(BOND)=286.396 E(ANGL)=463.172 | | E(IMPR)=133.887 E(VDW )=19.319 E(CDIH)=44.831 E(NOE )=6.446 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1717.518 E(kin)=843.980 temperature=1052.565 | | Etotal =873.538 grad(E)=99.054 E(BOND)=293.523 E(ANGL)=389.220 | | E(IMPR)=120.411 E(VDW )=17.833 E(CDIH)=36.222 E(NOE )=16.329 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1727.856 E(kin)=811.770 temperature=1012.394 | | Etotal =916.086 grad(E)=101.899 E(BOND)=304.026 E(ANGL)=431.367 | | E(IMPR)=119.032 E(VDW )=16.379 E(CDIH)=32.919 E(NOE )=12.363 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1713.062 E(kin)=790.368 temperature=985.703 | | Etotal =922.694 grad(E)=100.669 E(BOND)=312.403 E(ANGL)=434.034 | | E(IMPR)=116.635 E(VDW )=15.070 E(CDIH)=24.083 E(NOE )=20.469 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1719.367 E(kin)=839.364 temperature=1046.809 | | Etotal =880.003 grad(E)=101.125 E(BOND)=310.832 E(ANGL)=401.933 | | E(IMPR)=96.574 E(VDW )=14.869 E(CDIH)=33.101 E(NOE )=22.693 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1723.417 E(kin)=821.410 temperature=1024.417 | | Etotal =902.007 grad(E)=98.798 E(BOND)=287.607 E(ANGL)=443.918 | | E(IMPR)=93.594 E(VDW )=14.421 E(CDIH)=41.977 E(NOE )=20.491 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1761.232 E(kin)=768.960 temperature=959.004 | | Etotal =992.272 grad(E)=110.424 E(BOND)=317.560 E(ANGL)=450.269 | | E(IMPR)=158.233 E(VDW )=14.500 E(CDIH)=31.833 E(NOE )=19.877 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1747.829 E(kin)=790.597 temperature=985.989 | | Etotal =957.231 grad(E)=110.158 E(BOND)=321.270 E(ANGL)=383.596 | | E(IMPR)=167.641 E(VDW )=14.047 E(CDIH)=34.819 E(NOE )=35.859 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1723.010 E(kin)=850.210 temperature=1060.335 | | Etotal =872.800 grad(E)=104.417 E(BOND)=262.940 E(ANGL)=421.396 | | E(IMPR)=128.683 E(VDW )=13.970 E(CDIH)=28.602 E(NOE )=17.208 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1696.163 E(kin)=804.226 temperature=1002.986 | | Etotal =891.938 grad(E)=99.422 E(BOND)=292.409 E(ANGL)=406.086 | | E(IMPR)=132.254 E(VDW )=13.256 E(CDIH)=36.301 E(NOE )=11.632 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1731.743 E(kin)=802.275 temperature=1000.553 | | Etotal =929.468 grad(E)=103.805 E(BOND)=319.848 E(ANGL)=426.537 | | E(IMPR)=119.939 E(VDW )=13.912 E(CDIH)=32.402 E(NOE )=16.830 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1737.515 E(kin)=834.610 temperature=1040.879 | | Etotal =902.905 grad(E)=101.501 E(BOND)=302.159 E(ANGL)=422.969 | | E(IMPR)=103.287 E(VDW )=12.975 E(CDIH)=28.868 E(NOE )=32.646 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1738.037 E(kin)=790.472 temperature=985.832 | | Etotal =947.566 grad(E)=102.476 E(BOND)=313.449 E(ANGL)=463.166 | | E(IMPR)=93.748 E(VDW )=14.504 E(CDIH)=31.662 E(NOE )=31.037 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1747.730 E(kin)=801.099 temperature=999.086 | | Etotal =946.632 grad(E)=106.553 E(BOND)=271.008 E(ANGL)=459.435 | | E(IMPR)=144.053 E(VDW )=14.878 E(CDIH)=35.017 E(NOE )=22.240 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1752.207 E(kin)=783.245 temperature=976.820 | | Etotal =968.962 grad(E)=111.612 E(BOND)=304.205 E(ANGL)=449.669 | | E(IMPR)=133.939 E(VDW )=14.805 E(CDIH)=41.983 E(NOE )=24.361 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1746.080 E(kin)=794.406 temperature=990.740 | | Etotal =951.674 grad(E)=106.618 E(BOND)=317.613 E(ANGL)=435.727 | | E(IMPR)=122.298 E(VDW )=14.552 E(CDIH)=41.688 E(NOE )=19.796 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1712.323 E(kin)=810.702 temperature=1011.063 | | Etotal =901.621 grad(E)=101.848 E(BOND)=297.385 E(ANGL)=446.540 | | E(IMPR)=92.497 E(VDW )=14.375 E(CDIH)=37.634 E(NOE )=13.190 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1709.968 E(kin)=821.955 temperature=1025.096 | | Etotal =888.014 grad(E)=100.890 E(BOND)=298.003 E(ANGL)=435.689 | | E(IMPR)=88.689 E(VDW )=14.377 E(CDIH)=35.875 E(NOE )=15.381 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1717.774 E(kin)=802.612 temperature=1000.973 | | Etotal =915.162 grad(E)=101.634 E(BOND)=324.443 E(ANGL)=427.540 | | E(IMPR)=87.309 E(VDW )=14.357 E(CDIH)=36.613 E(NOE )=24.901 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1724.949 E(kin)=836.672 temperature=1043.451 | | Etotal =888.277 grad(E)=99.981 E(BOND)=276.419 E(ANGL)=454.809 | | E(IMPR)=92.397 E(VDW )=15.340 E(CDIH)=34.321 E(NOE )=14.991 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1740.361 E(kin)=773.754 temperature=964.984 | | Etotal =966.606 grad(E)=105.060 E(BOND)=304.347 E(ANGL)=471.913 | | E(IMPR)=114.565 E(VDW )=13.853 E(CDIH)=34.930 E(NOE )=26.998 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1740.720 E(kin)=865.535 temperature=1079.448 | | Etotal =875.185 grad(E)=102.653 E(BOND)=294.649 E(ANGL)=414.744 | | E(IMPR)=94.992 E(VDW )=13.973 E(CDIH)=31.709 E(NOE )=25.118 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1723.587 E(kin)=801.613 temperature=999.728 | | Etotal =921.974 grad(E)=101.558 E(BOND)=336.873 E(ANGL)=437.710 | | E(IMPR)=79.268 E(VDW )=13.575 E(CDIH)=34.909 E(NOE )=19.639 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1709.030 E(kin)=830.384 temperature=1035.609 | | Etotal =878.646 grad(E)=99.107 E(BOND)=295.333 E(ANGL)=416.972 | | E(IMPR)=93.641 E(VDW )=14.510 E(CDIH)=30.952 E(NOE )=27.238 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1734.563 E(kin)=838.643 temperature=1045.910 | | Etotal =895.920 grad(E)=104.407 E(BOND)=269.208 E(ANGL)=440.939 | | E(IMPR)=112.185 E(VDW )=13.536 E(CDIH)=34.556 E(NOE )=25.496 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1704.664 E(kin)=868.189 temperature=1082.757 | | Etotal =836.476 grad(E)=95.936 E(BOND)=258.549 E(ANGL)=400.605 | | E(IMPR)=114.999 E(VDW )=13.833 E(CDIH)=32.972 E(NOE )=15.517 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1720.067 E(kin)=772.845 temperature=963.849 | | Etotal =947.222 grad(E)=105.053 E(BOND)=318.964 E(ANGL)=458.590 | | E(IMPR)=109.521 E(VDW )=14.244 E(CDIH)=27.226 E(NOE )=18.676 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1728.845 E(kin)=823.790 temperature=1027.385 | | Etotal =905.055 grad(E)=102.727 E(BOND)=300.182 E(ANGL)=422.976 | | E(IMPR)=122.671 E(VDW )=13.984 E(CDIH)=25.918 E(NOE )=19.323 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1718.044 E(kin)=836.862 temperature=1043.689 | | Etotal =881.181 grad(E)=104.634 E(BOND)=300.666 E(ANGL)=428.719 | | E(IMPR)=95.457 E(VDW )=14.031 E(CDIH)=27.528 E(NOE )=14.781 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1704.702 E(kin)=804.600 temperature=1003.453 | | Etotal =900.102 grad(E)=104.859 E(BOND)=306.165 E(ANGL)=424.220 | | E(IMPR)=114.976 E(VDW )=13.282 E(CDIH)=28.247 E(NOE )=13.212 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1698.651 E(kin)=816.254 temperature=1017.986 | | Etotal =882.398 grad(E)=100.831 E(BOND)=290.087 E(ANGL)=428.498 | | E(IMPR)=108.977 E(VDW )=15.487 E(CDIH)=26.477 E(NOE )=12.872 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1703.303 E(kin)=819.010 temperature=1021.424 | | Etotal =884.293 grad(E)=103.833 E(BOND)=302.905 E(ANGL)=422.952 | | E(IMPR)=92.881 E(VDW )=15.144 E(CDIH)=27.011 E(NOE )=23.400 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1689.125 E(kin)=849.904 temperature=1059.954 | | Etotal =839.220 grad(E)=99.331 E(BOND)=304.568 E(ANGL)=377.550 | | E(IMPR)=97.459 E(VDW )=15.362 E(CDIH)=25.599 E(NOE )=18.684 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1708.407 E(kin)=779.737 temperature=972.445 | | Etotal =928.670 grad(E)=107.658 E(BOND)=293.459 E(ANGL)=448.246 | | E(IMPR)=125.322 E(VDW )=15.968 E(CDIH)=28.006 E(NOE )=17.668 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1719.714 E(kin)=772.451 temperature=963.358 | | Etotal =947.264 grad(E)=103.834 E(BOND)=303.020 E(ANGL)=458.294 | | E(IMPR)=117.206 E(VDW )=16.022 E(CDIH)=29.948 E(NOE )=22.773 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1712.024 E(kin)=836.068 temperature=1042.698 | | Etotal =875.956 grad(E)=103.676 E(BOND)=270.591 E(ANGL)=421.407 | | E(IMPR)=125.329 E(VDW )=15.961 E(CDIH)=27.984 E(NOE )=14.683 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1712.487 E(kin)=781.115 temperature=974.164 | | Etotal =931.371 grad(E)=103.744 E(BOND)=309.877 E(ANGL)=420.334 | | E(IMPR)=132.139 E(VDW )=16.399 E(CDIH)=29.061 E(NOE )=23.562 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1708.190 E(kin)=811.289 temperature=1011.794 | | Etotal =896.901 grad(E)=100.654 E(BOND)=350.707 E(ANGL)=398.292 | | E(IMPR)=83.576 E(VDW )=17.210 E(CDIH)=29.138 E(NOE )=17.979 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1716.207 E(kin)=797.323 temperature=994.377 | | Etotal =918.884 grad(E)=101.831 E(BOND)=313.936 E(ANGL)=435.070 | | E(IMPR)=99.969 E(VDW )=18.214 E(CDIH)=27.264 E(NOE )=24.432 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1721.815 E(kin)=752.746 temperature=938.784 | | Etotal =969.068 grad(E)=104.608 E(BOND)=349.444 E(ANGL)=426.385 | | E(IMPR)=126.785 E(VDW )=18.934 E(CDIH)=29.560 E(NOE )=17.960 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1727.221 E(kin)=778.105 temperature=970.409 | | Etotal =949.116 grad(E)=108.909 E(BOND)=311.322 E(ANGL)=479.220 | | E(IMPR)=104.151 E(VDW )=18.700 E(CDIH)=28.019 E(NOE )=7.705 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1722.966 E(kin)=763.204 temperature=951.826 | | Etotal =959.762 grad(E)=107.528 E(BOND)=334.127 E(ANGL)=439.666 | | E(IMPR)=114.847 E(VDW )=16.881 E(CDIH)=30.788 E(NOE )=23.452 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1709.137 E(kin)=814.336 temperature=1015.595 | | Etotal =894.800 grad(E)=101.633 E(BOND)=303.242 E(ANGL)=423.869 | | E(IMPR)=112.416 E(VDW )=14.946 E(CDIH)=31.473 E(NOE )=8.855 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1698.361 E(kin)=824.599 temperature=1028.394 | | Etotal =873.762 grad(E)=99.386 E(BOND)=327.811 E(ANGL)=396.848 | | E(IMPR)=90.180 E(VDW )=15.211 E(CDIH)=27.228 E(NOE )=16.482 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1704.269 E(kin)=799.343 temperature=996.897 | | Etotal =904.925 grad(E)=103.775 E(BOND)=294.582 E(ANGL)=405.106 | | E(IMPR)=146.815 E(VDW )=15.284 E(CDIH)=26.044 E(NOE )=17.094 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1735.620 E(kin)=766.600 temperature=956.061 | | Etotal =969.019 grad(E)=106.868 E(BOND)=320.068 E(ANGL)=463.751 | | E(IMPR)=121.730 E(VDW )=16.836 E(CDIH)=29.365 E(NOE )=17.270 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1741.761 E(kin)=791.731 temperature=987.404 | | Etotal =950.030 grad(E)=107.340 E(BOND)=304.011 E(ANGL)=418.048 | | E(IMPR)=150.624 E(VDW )=17.154 E(CDIH)=34.441 E(NOE )=25.752 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1710.742 E(kin)=793.292 temperature=989.350 | | Etotal =917.450 grad(E)=103.207 E(BOND)=298.500 E(ANGL)=432.846 | | E(IMPR)=118.467 E(VDW )=16.255 E(CDIH)=28.343 E(NOE )=23.039 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1718.510 E(kin)=841.181 temperature=1049.075 | | Etotal =877.329 grad(E)=101.962 E(BOND)=334.979 E(ANGL)=388.510 | | E(IMPR)=101.730 E(VDW )=14.501 E(CDIH)=25.720 E(NOE )=11.890 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1706.007 E(kin)=811.553 temperature=1012.124 | | Etotal =894.454 grad(E)=98.459 E(BOND)=300.564 E(ANGL)=419.528 | | E(IMPR)=113.334 E(VDW )=14.034 E(CDIH)=29.827 E(NOE )=17.168 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1701.062 E(kin)=772.563 temperature=963.497 | | Etotal =928.499 grad(E)=102.942 E(BOND)=317.861 E(ANGL)=437.122 | | E(IMPR)=119.815 E(VDW )=12.621 E(CDIH)=30.425 E(NOE )=10.654 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1708.282 E(kin)=831.388 temperature=1036.861 | | Etotal =876.894 grad(E)=102.094 E(BOND)=297.213 E(ANGL)=396.819 | | E(IMPR)=125.331 E(VDW )=12.704 E(CDIH)=32.986 E(NOE )=11.842 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1728.668 E(kin)=794.137 temperature=990.404 | | Etotal =934.531 grad(E)=105.255 E(BOND)=302.796 E(ANGL)=461.688 | | E(IMPR)=103.970 E(VDW )=12.697 E(CDIH)=36.965 E(NOE )=16.415 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1728.946 E(kin)=808.883 temperature=1008.794 | | Etotal =920.063 grad(E)=108.982 E(BOND)=305.851 E(ANGL)=444.018 | | E(IMPR)=107.910 E(VDW )=12.082 E(CDIH)=35.745 E(NOE )=14.458 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1712.011 E(kin)=805.860 temperature=1005.024 | | Etotal =906.151 grad(E)=103.799 E(BOND)=323.660 E(ANGL)=402.639 | | E(IMPR)=116.486 E(VDW )=11.758 E(CDIH)=29.992 E(NOE )=21.615 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1695.516 E(kin)=785.448 temperature=979.568 | | Etotal =910.068 grad(E)=98.630 E(BOND)=321.517 E(ANGL)=438.932 | | E(IMPR)=90.693 E(VDW )=12.433 E(CDIH)=24.015 E(NOE )=22.478 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1696.341 E(kin)=815.185 temperature=1016.654 | | Etotal =881.156 grad(E)=100.994 E(BOND)=319.691 E(ANGL)=396.760 | | E(IMPR)=102.328 E(VDW )=12.963 E(CDIH)=30.486 E(NOE )=18.927 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1714.444 E(kin)=831.744 temperature=1037.306 | | Etotal =882.700 grad(E)=104.826 E(BOND)=284.286 E(ANGL)=427.359 | | E(IMPR)=116.794 E(VDW )=13.489 E(CDIH)=31.595 E(NOE )=9.177 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1743.027 E(kin)=798.415 temperature=995.740 | | Etotal =944.612 grad(E)=109.923 E(BOND)=303.063 E(ANGL)=446.995 | | E(IMPR)=128.651 E(VDW )=14.353 E(CDIH)=31.701 E(NOE )=19.849 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1727.123 E(kin)=786.469 temperature=980.840 | | Etotal =940.654 grad(E)=107.009 E(BOND)=299.937 E(ANGL)=459.535 | | E(IMPR)=111.813 E(VDW )=15.204 E(CDIH)=28.484 E(NOE )=25.681 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1721.678 E(kin)=776.529 temperature=968.444 | | Etotal =945.149 grad(E)=105.926 E(BOND)=291.399 E(ANGL)=447.074 | | E(IMPR)=135.746 E(VDW )=15.523 E(CDIH)=27.577 E(NOE )=27.831 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1747.799 E(kin)=785.479 temperature=979.606 | | Etotal =962.320 grad(E)=107.900 E(BOND)=341.374 E(ANGL)=435.587 | | E(IMPR)=114.259 E(VDW )=16.396 E(CDIH)=27.456 E(NOE )=27.247 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1692.048 E(kin)=818.759 temperature=1021.110 | | Etotal =873.290 grad(E)=101.151 E(BOND)=328.929 E(ANGL)=378.495 | | E(IMPR)=100.002 E(VDW )=15.060 E(CDIH)=30.685 E(NOE )=20.119 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1719.741 E(kin)=855.303 temperature=1066.686 | | Etotal =864.438 grad(E)=100.265 E(BOND)=307.506 E(ANGL)=382.454 | | E(IMPR)=106.878 E(VDW )=16.027 E(CDIH)=34.630 E(NOE )=16.943 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1705.024 E(kin)=810.521 temperature=1010.837 | | Etotal =894.502 grad(E)=97.890 E(BOND)=275.905 E(ANGL)=444.841 | | E(IMPR)=93.428 E(VDW )=15.446 E(CDIH)=28.728 E(NOE )=36.155 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1711.362 E(kin)=756.785 temperature=943.821 | | Etotal =954.577 grad(E)=106.767 E(BOND)=320.926 E(ANGL)=435.025 | | E(IMPR)=127.356 E(VDW )=16.964 E(CDIH)=34.743 E(NOE )=19.563 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1706.013 E(kin)=787.139 temperature=981.676 | | Etotal =918.874 grad(E)=100.244 E(BOND)=290.304 E(ANGL)=440.314 | | E(IMPR)=129.114 E(VDW )=15.361 E(CDIH)=28.035 E(NOE )=15.746 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1701.425 E(kin)=811.059 temperature=1011.508 | | Etotal =890.366 grad(E)=98.896 E(BOND)=301.214 E(ANGL)=423.641 | | E(IMPR)=108.744 E(VDW )=13.958 E(CDIH)=20.918 E(NOE )=21.891 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1689.605 E(kin)=802.149 temperature=1000.396 | | Etotal =887.456 grad(E)=101.459 E(BOND)=282.401 E(ANGL)=433.069 | | E(IMPR)=113.131 E(VDW )=12.233 E(CDIH)=27.880 E(NOE )=18.742 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1701.675 E(kin)=794.116 temperature=990.377 | | Etotal =907.559 grad(E)=103.196 E(BOND)=292.578 E(ANGL)=427.176 | | E(IMPR)=133.603 E(VDW )=12.138 E(CDIH)=28.807 E(NOE )=13.258 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1703.289 E(kin)=761.197 temperature=949.323 | | Etotal =942.092 grad(E)=106.961 E(BOND)=344.140 E(ANGL)=415.301 | | E(IMPR)=120.781 E(VDW )=14.117 E(CDIH)=29.926 E(NOE )=17.827 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1719.568 E(kin)=797.464 temperature=994.552 | | Etotal =922.105 grad(E)=103.117 E(BOND)=344.999 E(ANGL)=406.418 | | E(IMPR)=113.676 E(VDW )=14.734 E(CDIH)=31.205 E(NOE )=11.073 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1686.278 E(kin)=799.704 temperature=997.347 | | Etotal =886.574 grad(E)=102.125 E(BOND)=315.003 E(ANGL)=392.909 | | E(IMPR)=120.071 E(VDW )=14.676 E(CDIH)=27.004 E(NOE )=16.913 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1710.898 E(kin)=772.997 temperature=964.039 | | Etotal =937.902 grad(E)=105.691 E(BOND)=329.502 E(ANGL)=444.684 | | E(IMPR)=100.675 E(VDW )=14.686 E(CDIH)=32.888 E(NOE )=15.468 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1718.599 E(kin)=801.600 temperature=999.712 | | Etotal =916.999 grad(E)=107.805 E(BOND)=332.501 E(ANGL)=399.642 | | E(IMPR)=117.905 E(VDW )=16.592 E(CDIH)=33.123 E(NOE )=17.236 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1719.277 E(kin)=830.712 temperature=1036.018 | | Etotal =888.566 grad(E)=105.161 E(BOND)=309.334 E(ANGL)=385.644 | | E(IMPR)=124.874 E(VDW )=15.887 E(CDIH)=35.195 E(NOE )=17.631 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3176.168 E(kin)=816.516 temperature=1018.314 | | Etotal =2359.651 grad(E)=130.602 E(BOND)=343.646 E(ANGL)=374.058 | | E(IMPR)=116.692 E(VDW )=9.881 E(CDIH)=1496.114 E(NOE )=19.261 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1523.412 E(kin)=755.367 temperature=942.052 | | Etotal =768.045 grad(E)=78.104 E(BOND)=197.297 E(ANGL)=345.359 | | E(IMPR)=80.293 E(VDW )=13.295 E(CDIH)=45.185 E(NOE )=86.616 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991634 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1527.933 E(kin)=755.367 temperature=942.052 | | Etotal =772.566 grad(E)=78.107 E(BOND)=197.297 E(ANGL)=345.359 | | E(IMPR)=80.293 E(VDW )=17.816 E(CDIH)=45.185 E(NOE )=86.616 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1456.673 E(kin)=683.984 temperature=853.027 | | Etotal =772.690 grad(E)=76.471 E(BOND)=176.633 E(ANGL)=352.879 | | E(IMPR)=91.224 E(VDW )=35.434 E(CDIH)=36.273 E(NOE )=80.247 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.947808 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1469.705 E(kin)=683.984 temperature=853.027 | | Etotal =785.721 grad(E)=76.470 E(BOND)=176.633 E(ANGL)=352.879 | | E(IMPR)=91.224 E(VDW )=48.465 E(CDIH)=36.273 E(NOE )=80.247 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1406.384 E(kin)=672.101 temperature=838.207 | | Etotal =734.283 grad(E)=76.519 E(BOND)=188.572 E(ANGL)=314.110 | | E(IMPR)=78.996 E(VDW )=16.524 E(CDIH)=52.689 E(NOE )=83.394 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986125 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1411.744 E(kin)=672.101 temperature=838.207 | | Etotal =739.644 grad(E)=76.523 E(BOND)=188.572 E(ANGL)=314.110 | | E(IMPR)=78.996 E(VDW )=21.884 E(CDIH)=52.689 E(NOE )=83.394 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1348.321 E(kin)=655.043 temperature=816.934 | | Etotal =693.278 grad(E)=76.708 E(BOND)=184.022 E(ANGL)=296.771 | | E(IMPR)=82.635 E(VDW )=21.876 E(CDIH)=33.958 E(NOE )=74.016 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02117 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1355.504 E(kin)=655.043 temperature=816.934 | | Etotal =700.461 grad(E)=76.712 E(BOND)=184.022 E(ANGL)=296.771 | | E(IMPR)=82.635 E(VDW )=29.059 E(CDIH)=33.958 E(NOE )=74.016 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1282.032 E(kin)=601.334 temperature=749.950 | | Etotal =680.698 grad(E)=74.644 E(BOND)=168.068 E(ANGL)=312.252 | | E(IMPR)=66.669 E(VDW )=22.190 E(CDIH)=16.450 E(NOE )=95.068 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999933 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1288.897 E(kin)=601.334 temperature=749.950 | | Etotal =687.564 grad(E)=74.649 E(BOND)=168.068 E(ANGL)=312.252 | | E(IMPR)=66.669 E(VDW )=29.056 E(CDIH)=16.450 E(NOE )=95.068 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1215.873 E(kin)=555.652 temperature=692.978 | | Etotal =660.221 grad(E)=70.816 E(BOND)=179.675 E(ANGL)=269.794 | | E(IMPR)=72.964 E(VDW )=27.428 E(CDIH)=41.721 E(NOE )=68.640 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989969 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1224.293 E(kin)=555.652 temperature=692.978 | | Etotal =668.641 grad(E)=70.825 E(BOND)=179.675 E(ANGL)=269.794 | | E(IMPR)=72.964 E(VDW )=35.847 E(CDIH)=41.721 E(NOE )=68.640 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1151.048 E(kin)=535.262 temperature=667.549 | | Etotal =615.786 grad(E)=72.906 E(BOND)=161.589 E(ANGL)=263.945 | | E(IMPR)=73.653 E(VDW )=25.837 E(CDIH)=14.014 E(NOE )=76.749 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02700 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1158.760 E(kin)=535.262 temperature=667.549 | | Etotal =623.498 grad(E)=72.917 E(BOND)=161.589 E(ANGL)=263.945 | | E(IMPR)=73.653 E(VDW )=33.549 E(CDIH)=14.014 E(NOE )=76.749 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1031.694 E(kin)=453.293 temperature=565.322 | | Etotal =578.401 grad(E)=67.134 E(BOND)=165.782 E(ANGL)=249.705 | | E(IMPR)=63.436 E(VDW )=18.073 E(CDIH)=16.955 E(NOE )=64.450 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.942204 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1035.866 E(kin)=453.293 temperature=565.322 | | Etotal =582.572 grad(E)=67.137 E(BOND)=165.782 E(ANGL)=249.705 | | E(IMPR)=63.436 E(VDW )=22.244 E(CDIH)=16.955 E(NOE )=64.450 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=997.804 E(kin)=429.382 temperature=535.502 | | Etotal =568.422 grad(E)=67.365 E(BOND)=153.566 E(ANGL)=231.079 | | E(IMPR)=72.371 E(VDW )=33.518 E(CDIH)=29.456 E(NOE )=48.432 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973640 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1006.537 E(kin)=429.382 temperature=535.502 | | Etotal =577.155 grad(E)=67.396 E(BOND)=153.566 E(ANGL)=231.079 | | E(IMPR)=72.371 E(VDW )=42.250 E(CDIH)=29.456 E(NOE )=48.432 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=920.815 E(kin)=423.691 temperature=528.404 | | Etotal =497.124 grad(E)=63.205 E(BOND)=142.255 E(ANGL)=196.665 | | E(IMPR)=52.192 E(VDW )=45.374 E(CDIH)=22.144 E(NOE )=38.496 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05681 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=932.818 E(kin)=423.691 temperature=528.404 | | Etotal =509.127 grad(E)=63.249 E(BOND)=142.255 E(ANGL)=196.665 | | E(IMPR)=52.192 E(VDW )=57.377 E(CDIH)=22.144 E(NOE )=38.496 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=822.233 E(kin)=358.735 temperature=447.395 | | Etotal =463.498 grad(E)=61.641 E(BOND)=128.094 E(ANGL)=175.391 | | E(IMPR)=55.504 E(VDW )=27.801 E(CDIH)=10.127 E(NOE )=66.581 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994210 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=827.698 E(kin)=358.735 temperature=447.395 | | Etotal =468.963 grad(E)=61.699 E(BOND)=128.094 E(ANGL)=175.391 | | E(IMPR)=55.504 E(VDW )=33.266 E(CDIH)=10.127 E(NOE )=66.581 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=751.248 E(kin)=317.136 temperature=395.515 | | Etotal =434.112 grad(E)=58.714 E(BOND)=104.274 E(ANGL)=185.804 | | E(IMPR)=42.330 E(VDW )=20.912 E(CDIH)=19.396 E(NOE )=61.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988787 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=754.089 E(kin)=317.136 temperature=395.515 | | Etotal =436.953 grad(E)=58.719 E(BOND)=104.274 E(ANGL)=185.804 | | E(IMPR)=42.330 E(VDW )=23.753 E(CDIH)=19.396 E(NOE )=61.396 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=664.677 E(kin)=260.959 temperature=325.453 | | Etotal =403.719 grad(E)=59.666 E(BOND)=96.350 E(ANGL)=176.804 | | E(IMPR)=40.809 E(VDW )=21.480 E(CDIH)=23.833 E(NOE )=44.442 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.929867 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=667.572 E(kin)=260.959 temperature=325.453 | | Etotal =406.614 grad(E)=59.673 E(BOND)=96.350 E(ANGL)=176.804 | | E(IMPR)=40.809 E(VDW )=24.375 E(CDIH)=23.833 E(NOE )=44.442 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=596.670 E(kin)=241.729 temperature=301.471 | | Etotal =354.941 grad(E)=53.012 E(BOND)=91.040 E(ANGL)=134.718 | | E(IMPR)=31.942 E(VDW )=23.197 E(CDIH)=21.093 E(NOE )=52.952 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00490 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=599.006 E(kin)=241.729 temperature=301.471 | | Etotal =357.277 grad(E)=53.024 E(BOND)=91.040 E(ANGL)=134.718 | | E(IMPR)=31.942 E(VDW )=25.533 E(CDIH)=21.093 E(NOE )=52.952 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=509.060 E(kin)=199.678 temperature=249.028 | | Etotal =309.382 grad(E)=50.237 E(BOND)=83.205 E(ANGL)=106.838 | | E(IMPR)=31.962 E(VDW )=18.178 E(CDIH)=17.578 E(NOE )=51.623 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996111 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=509.949 E(kin)=199.678 temperature=249.028 | | Etotal =310.271 grad(E)=50.239 E(BOND)=83.205 E(ANGL)=106.838 | | E(IMPR)=31.962 E(VDW )=19.067 E(CDIH)=17.578 E(NOE )=51.623 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=425.220 E(kin)=169.833 temperature=211.806 | | Etotal =255.387 grad(E)=43.990 E(BOND)=60.576 E(ANGL)=83.758 | | E(IMPR)=26.972 E(VDW )=13.779 E(CDIH)=10.652 E(NOE )=59.650 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05903 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=424.653 E(kin)=169.833 temperature=211.806 | | Etotal =254.819 grad(E)=43.968 E(BOND)=60.576 E(ANGL)=83.758 | | E(IMPR)=26.972 E(VDW )=13.211 E(CDIH)=10.652 E(NOE )=59.650 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=348.988 E(kin)=115.135 temperature=143.590 | | Etotal =233.853 grad(E)=41.878 E(BOND)=53.143 E(ANGL)=78.462 | | E(IMPR)=17.105 E(VDW )=9.060 E(CDIH)=16.135 E(NOE )=59.947 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.957266 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=347.908 E(kin)=115.135 temperature=143.590 | | Etotal =232.773 grad(E)=41.912 E(BOND)=53.143 E(ANGL)=78.462 | | E(IMPR)=17.105 E(VDW )=7.980 E(CDIH)=16.135 E(NOE )=59.947 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.763 E(kin)=77.861 temperature=97.104 | | Etotal =182.902 grad(E)=33.765 E(BOND)=36.439 E(ANGL)=58.278 | | E(IMPR)=16.789 E(VDW )=4.069 E(CDIH)=12.967 E(NOE )=54.359 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971045 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =129.127 grad(E)=3.175 E(BOND)=5.117 E(ANGL)=23.453 | | E(IMPR)=5.064 E(VDW )=25.605 E(CDIH)=13.934 E(NOE )=55.955 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =123.375 grad(E)=1.717 E(BOND)=4.448 E(ANGL)=22.447 | | E(IMPR)=4.289 E(VDW )=22.503 E(CDIH)=13.221 E(NOE )=56.466 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =121.410 grad(E)=1.298 E(BOND)=4.862 E(ANGL)=22.067 | | E(IMPR)=3.986 E(VDW )=21.484 E(CDIH)=12.720 E(NOE )=56.291 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =119.872 grad(E)=1.086 E(BOND)=4.594 E(ANGL)=21.366 | | E(IMPR)=3.603 E(VDW )=20.372 E(CDIH)=12.554 E(NOE )=57.383 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =119.039 grad(E)=1.020 E(BOND)=4.121 E(ANGL)=21.397 | | E(IMPR)=3.498 E(VDW )=19.738 E(CDIH)=12.598 E(NOE )=57.688 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =118.218 grad(E)=0.835 E(BOND)=4.061 E(ANGL)=20.660 | | E(IMPR)=3.542 E(VDW )=19.229 E(CDIH)=11.465 E(NOE )=59.262 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =117.434 grad(E)=1.048 E(BOND)=3.890 E(ANGL)=20.474 | | E(IMPR)=3.357 E(VDW )=18.526 E(CDIH)=10.711 E(NOE )=60.476 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =116.520 grad(E)=1.205 E(BOND)=3.722 E(ANGL)=19.921 | | E(IMPR)=3.209 E(VDW )=18.172 E(CDIH)=10.779 E(NOE )=60.716 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =115.605 grad(E)=0.944 E(BOND)=3.771 E(ANGL)=19.943 | | E(IMPR)=3.197 E(VDW )=17.529 E(CDIH)=10.652 E(NOE )=60.513 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =115.005 grad(E)=0.569 E(BOND)=3.747 E(ANGL)=19.954 | | E(IMPR)=3.189 E(VDW )=17.370 E(CDIH)=10.229 E(NOE )=60.515 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =114.555 grad(E)=0.688 E(BOND)=3.593 E(ANGL)=19.971 | | E(IMPR)=3.312 E(VDW )=17.241 E(CDIH)=9.768 E(NOE )=60.670 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =114.208 grad(E)=0.528 E(BOND)=3.669 E(ANGL)=20.086 | | E(IMPR)=3.385 E(VDW )=17.150 E(CDIH)=9.351 E(NOE )=60.567 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =113.970 grad(E)=0.429 E(BOND)=3.642 E(ANGL)=20.057 | | E(IMPR)=3.306 E(VDW )=17.060 E(CDIH)=9.402 E(NOE )=60.502 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =113.644 grad(E)=0.650 E(BOND)=3.750 E(ANGL)=19.790 | | E(IMPR)=3.267 E(VDW )=17.026 E(CDIH)=9.757 E(NOE )=60.055 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.162 grad(E)=0.672 E(BOND)=3.826 E(ANGL)=19.396 | | E(IMPR)=3.130 E(VDW )=16.715 E(CDIH)=10.040 E(NOE )=60.055 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =112.819 grad(E)=0.614 E(BOND)=3.815 E(ANGL)=19.253 | | E(IMPR)=3.114 E(VDW )=16.393 E(CDIH)=10.194 E(NOE )=60.050 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =112.496 grad(E)=0.635 E(BOND)=3.822 E(ANGL)=19.503 | | E(IMPR)=3.149 E(VDW )=15.914 E(CDIH)=10.399 E(NOE )=59.709 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =112.207 grad(E)=0.660 E(BOND)=3.746 E(ANGL)=19.301 | | E(IMPR)=3.179 E(VDW )=15.903 E(CDIH)=10.530 E(NOE )=59.549 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =111.920 grad(E)=0.543 E(BOND)=3.835 E(ANGL)=19.270 | | E(IMPR)=3.232 E(VDW )=15.694 E(CDIH)=10.676 E(NOE )=59.212 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.671 grad(E)=0.438 E(BOND)=3.894 E(ANGL)=19.420 | | E(IMPR)=3.198 E(VDW )=15.220 E(CDIH)=10.990 E(NOE )=58.950 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =111.476 grad(E)=0.528 E(BOND)=3.794 E(ANGL)=19.483 | | E(IMPR)=3.165 E(VDW )=15.245 E(CDIH)=10.920 E(NOE )=58.868 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =111.283 grad(E)=0.259 E(BOND)=3.783 E(ANGL)=19.429 | | E(IMPR)=3.134 E(VDW )=15.046 E(CDIH)=10.791 E(NOE )=59.099 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =111.191 grad(E)=0.327 E(BOND)=3.743 E(ANGL)=19.426 | | E(IMPR)=3.152 E(VDW )=15.105 E(CDIH)=10.658 E(NOE )=59.107 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =111.120 grad(E)=0.296 E(BOND)=3.687 E(ANGL)=19.397 | | E(IMPR)=3.159 E(VDW )=14.998 E(CDIH)=10.560 E(NOE )=59.318 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =111.073 grad(E)=0.254 E(BOND)=3.712 E(ANGL)=19.469 | | E(IMPR)=3.160 E(VDW )=15.073 E(CDIH)=10.522 E(NOE )=59.138 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.023 grad(E)=0.229 E(BOND)=3.742 E(ANGL)=19.552 | | E(IMPR)=3.151 E(VDW )=15.095 E(CDIH)=10.536 E(NOE )=58.947 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.968 grad(E)=0.267 E(BOND)=3.628 E(ANGL)=19.500 | | E(IMPR)=3.133 E(VDW )=15.159 E(CDIH)=10.397 E(NOE )=59.150 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.905 grad(E)=0.375 E(BOND)=3.664 E(ANGL)=19.331 | | E(IMPR)=3.118 E(VDW )=15.227 E(CDIH)=10.499 E(NOE )=59.065 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =110.861 grad(E)=0.162 E(BOND)=3.659 E(ANGL)=19.306 | | E(IMPR)=3.145 E(VDW )=15.165 E(CDIH)=10.729 E(NOE )=58.856 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.833 grad(E)=0.226 E(BOND)=3.637 E(ANGL)=19.392 | | E(IMPR)=3.165 E(VDW )=15.073 E(CDIH)=10.839 E(NOE )=58.727 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.805 grad(E)=0.201 E(BOND)=3.667 E(ANGL)=19.412 | | E(IMPR)=3.146 E(VDW )=15.045 E(CDIH)=10.886 E(NOE )=58.648 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =110.780 grad(E)=0.129 E(BOND)=3.714 E(ANGL)=19.500 | | E(IMPR)=3.147 E(VDW )=14.982 E(CDIH)=11.040 E(NOE )=58.395 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =110.764 grad(E)=0.164 E(BOND)=3.720 E(ANGL)=19.500 | | E(IMPR)=3.169 E(VDW )=15.034 E(CDIH)=11.114 E(NOE )=58.228 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =110.746 grad(E)=0.104 E(BOND)=3.723 E(ANGL)=19.516 | | E(IMPR)=3.174 E(VDW )=15.089 E(CDIH)=11.094 E(NOE )=58.150 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.713 grad(E)=0.180 E(BOND)=3.720 E(ANGL)=19.485 | | E(IMPR)=3.125 E(VDW )=15.153 E(CDIH)=11.015 E(NOE )=58.214 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.680 grad(E)=0.207 E(BOND)=3.685 E(ANGL)=19.421 | | E(IMPR)=3.114 E(VDW )=15.214 E(CDIH)=11.003 E(NOE )=58.242 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =110.633 grad(E)=0.246 E(BOND)=3.706 E(ANGL)=19.412 | | E(IMPR)=3.100 E(VDW )=15.194 E(CDIH)=10.998 E(NOE )=58.224 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =110.564 grad(E)=0.234 E(BOND)=3.732 E(ANGL)=19.413 | | E(IMPR)=3.047 E(VDW )=15.126 E(CDIH)=11.044 E(NOE )=58.201 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =110.479 grad(E)=0.345 E(BOND)=3.673 E(ANGL)=19.483 | | E(IMPR)=3.048 E(VDW )=15.147 E(CDIH)=11.011 E(NOE )=58.117 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =110.344 grad(E)=0.356 E(BOND)=3.696 E(ANGL)=19.881 | | E(IMPR)=3.032 E(VDW )=15.141 E(CDIH)=10.906 E(NOE )=57.687 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.119 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.119 E(NOE)= 43.450 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.851443E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.898 Energy= 0.012 C= 1.000 Equil= -70.065 Delta= -6.167 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.147 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.615 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.731 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.73112 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.368611E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.513 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.513001 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.373 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.373138 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_49.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_49.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 50.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.154110709E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.16615 -0.17747 -0.10969 ang. mom. [amu A/ps] : -6091.58603 -54803.13725-212077.44714 kin. ener. [Kcal/mol] : 2.28670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1613.523 E(kin)=833.994 temperature=1040.112 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2015.420 E(kin)=801.732 temperature=999.875 | | Etotal =1213.689 grad(E)=62.600 E(BOND)=259.914 E(ANGL)=392.549 | | E(IMPR)=80.092 E(VDW )=10.908 E(CDIH)=148.229 E(NOE )=321.998 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1912.379 E(kin)=809.178 temperature=1009.162 | | Etotal =1103.201 grad(E)=58.194 E(BOND)=222.200 E(ANGL)=369.777 | | E(IMPR)=76.803 E(VDW )=13.622 E(CDIH)=110.050 E(NOE )=310.749 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1802.626 E(kin)=836.557 temperature=1043.308 | | Etotal =966.068 grad(E)=55.852 E(BOND)=202.702 E(ANGL)=367.738 | | E(IMPR)=64.028 E(VDW )=14.158 E(CDIH)=83.316 E(NOE )=234.127 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1768.840 E(kin)=757.947 temperature=945.270 | | Etotal =1010.893 grad(E)=57.136 E(BOND)=205.861 E(ANGL)=403.040 | | E(IMPR)=97.946 E(VDW )=15.774 E(CDIH)=73.539 E(NOE )=214.733 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1768.048 E(kin)=812.073 temperature=1012.773 | | Etotal =955.975 grad(E)=54.519 E(BOND)=215.419 E(ANGL)=370.449 | | E(IMPR)=70.093 E(VDW )=15.961 E(CDIH)=69.505 E(NOE )=214.548 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1721.501 E(kin)=825.298 temperature=1029.266 | | Etotal =896.203 grad(E)=54.289 E(BOND)=189.930 E(ANGL)=336.633 | | E(IMPR)=77.685 E(VDW )=20.678 E(CDIH)=78.174 E(NOE )=193.103 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1742.459 E(kin)=800.636 temperature=998.509 | | Etotal =941.823 grad(E)=55.375 E(BOND)=203.716 E(ANGL)=391.323 | | E(IMPR)=81.797 E(VDW )=24.029 E(CDIH)=83.338 E(NOE )=157.620 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1752.388 E(kin)=835.621 temperature=1042.140 | | Etotal =916.767 grad(E)=54.776 E(BOND)=203.775 E(ANGL)=393.059 | | E(IMPR)=73.995 E(VDW )=21.526 E(CDIH)=70.221 E(NOE )=154.191 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1679.804 E(kin)=814.771 temperature=1016.138 | | Etotal =865.032 grad(E)=52.933 E(BOND)=190.066 E(ANGL)=352.648 | | E(IMPR)=107.717 E(VDW )=20.474 E(CDIH)=61.590 E(NOE )=132.537 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1703.760 E(kin)=808.653 temperature=1008.507 | | Etotal =895.107 grad(E)=56.792 E(BOND)=214.575 E(ANGL)=346.026 | | E(IMPR)=90.166 E(VDW )=20.946 E(CDIH)=83.729 E(NOE )=139.665 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1714.411 E(kin)=868.430 temperature=1083.058 | | Etotal =845.980 grad(E)=52.382 E(BOND)=171.515 E(ANGL)=333.214 | | E(IMPR)=93.731 E(VDW )=18.656 E(CDIH)=84.073 E(NOE )=144.791 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1686.019 E(kin)=812.163 temperature=1012.884 | | Etotal =873.856 grad(E)=55.341 E(BOND)=178.852 E(ANGL)=365.360 | | E(IMPR)=93.848 E(VDW )=17.367 E(CDIH)=88.213 E(NOE )=130.215 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1683.765 E(kin)=799.683 temperature=997.320 | | Etotal =884.083 grad(E)=55.118 E(BOND)=195.348 E(ANGL)=352.543 | | E(IMPR)=62.722 E(VDW )=17.642 E(CDIH)=126.365 E(NOE )=129.463 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1735.454 E(kin)=790.935 temperature=986.411 | | Etotal =944.518 grad(E)=56.984 E(BOND)=212.206 E(ANGL)=362.332 | | E(IMPR)=104.582 E(VDW )=19.773 E(CDIH)=112.024 E(NOE )=133.601 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1750.868 E(kin)=774.101 temperature=965.416 | | Etotal =976.767 grad(E)=52.809 E(BOND)=179.091 E(ANGL)=446.608 | | E(IMPR)=72.137 E(VDW )=17.543 E(CDIH)=118.284 E(NOE )=143.103 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1802.251 E(kin)=778.860 temperature=971.351 | | Etotal =1023.391 grad(E)=57.775 E(BOND)=224.905 E(ANGL)=448.841 | | E(IMPR)=90.504 E(VDW )=16.705 E(CDIH)=112.920 E(NOE )=129.517 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1740.931 E(kin)=823.157 temperature=1026.595 | | Etotal =917.774 grad(E)=55.719 E(BOND)=210.557 E(ANGL)=369.940 | | E(IMPR)=82.628 E(VDW )=15.569 E(CDIH)=123.985 E(NOE )=115.096 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1747.622 E(kin)=817.896 temperature=1020.035 | | Etotal =929.726 grad(E)=54.725 E(BOND)=203.791 E(ANGL)=388.183 | | E(IMPR)=85.256 E(VDW )=14.472 E(CDIH)=127.190 E(NOE )=110.834 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1757.548 E(kin)=809.991 temperature=1010.176 | | Etotal =947.557 grad(E)=57.250 E(BOND)=209.873 E(ANGL)=387.936 | | E(IMPR)=86.991 E(VDW )=17.041 E(CDIH)=138.497 E(NOE )=107.220 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1728.704 E(kin)=796.072 temperature=992.817 | | Etotal =932.632 grad(E)=56.578 E(BOND)=216.313 E(ANGL)=367.746 | | E(IMPR)=95.996 E(VDW )=17.244 E(CDIH)=124.583 E(NOE )=110.750 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1701.790 E(kin)=789.840 temperature=985.045 | | Etotal =911.950 grad(E)=58.907 E(BOND)=237.162 E(ANGL)=339.507 | | E(IMPR)=86.572 E(VDW )=17.267 E(CDIH)=108.297 E(NOE )=123.145 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1676.879 E(kin)=781.076 temperature=974.114 | | Etotal =895.803 grad(E)=55.982 E(BOND)=215.239 E(ANGL)=369.110 | | E(IMPR)=78.392 E(VDW )=19.139 E(CDIH)=84.728 E(NOE )=129.195 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1675.168 E(kin)=801.100 temperature=999.087 | | Etotal =874.068 grad(E)=54.048 E(BOND)=211.701 E(ANGL)=347.087 | | E(IMPR)=86.438 E(VDW )=19.482 E(CDIH)=88.511 E(NOE )=120.850 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1711.214 E(kin)=823.865 temperature=1027.479 | | Etotal =887.349 grad(E)=56.274 E(BOND)=211.023 E(ANGL)=401.209 | | E(IMPR)=68.815 E(VDW )=21.105 E(CDIH)=78.257 E(NOE )=106.941 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1732.911 E(kin)=796.044 temperature=992.782 | | Etotal =936.867 grad(E)=55.591 E(BOND)=213.029 E(ANGL)=415.510 | | E(IMPR)=80.819 E(VDW )=21.888 E(CDIH)=73.552 E(NOE )=132.069 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1757.232 E(kin)=772.666 temperature=963.626 | | Etotal =984.567 grad(E)=57.197 E(BOND)=207.022 E(ANGL)=447.096 | | E(IMPR)=83.407 E(VDW )=24.620 E(CDIH)=74.052 E(NOE )=148.369 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1786.862 E(kin)=793.139 temperature=989.159 | | Etotal =993.723 grad(E)=58.793 E(BOND)=235.627 E(ANGL)=394.337 | | E(IMPR)=78.082 E(VDW )=26.017 E(CDIH)=78.741 E(NOE )=180.919 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1708.504 E(kin)=778.069 temperature=970.364 | | Etotal =930.436 grad(E)=58.554 E(BOND)=225.155 E(ANGL)=376.150 | | E(IMPR)=96.079 E(VDW )=26.342 E(CDIH)=61.225 E(NOE )=145.486 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1707.988 E(kin)=821.206 temperature=1024.163 | | Etotal =886.782 grad(E)=59.602 E(BOND)=214.980 E(ANGL)=364.031 | | E(IMPR)=87.495 E(VDW )=23.306 E(CDIH)=62.205 E(NOE )=134.765 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1632.745 E(kin)=818.085 temperature=1020.270 | | Etotal =814.661 grad(E)=57.676 E(BOND)=206.355 E(ANGL)=375.644 | | E(IMPR)=94.261 E(VDW )=26.424 E(CDIH)=44.220 E(NOE )=67.757 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1626.039 E(kin)=833.919 temperature=1040.017 | | Etotal =792.120 grad(E)=54.724 E(BOND)=189.682 E(ANGL)=380.950 | | E(IMPR)=81.985 E(VDW )=27.827 E(CDIH)=45.115 E(NOE )=66.560 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1584.059 E(kin)=831.351 temperature=1036.815 | | Etotal =752.708 grad(E)=55.518 E(BOND)=200.517 E(ANGL)=342.374 | | E(IMPR)=87.235 E(VDW )=27.705 E(CDIH)=34.137 E(NOE )=60.740 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1597.161 E(kin)=834.862 temperature=1041.194 | | Etotal =762.298 grad(E)=54.703 E(BOND)=205.347 E(ANGL)=363.763 | | E(IMPR)=70.718 E(VDW )=23.106 E(CDIH)=44.400 E(NOE )=54.965 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1572.973 E(kin)=812.350 temperature=1013.118 | | Etotal =760.623 grad(E)=55.347 E(BOND)=196.955 E(ANGL)=353.555 | | E(IMPR)=72.701 E(VDW )=24.371 E(CDIH)=47.705 E(NOE )=65.337 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1570.445 E(kin)=808.843 temperature=1008.745 | | Etotal =761.602 grad(E)=56.139 E(BOND)=210.712 E(ANGL)=347.500 | | E(IMPR)=62.660 E(VDW )=24.998 E(CDIH)=58.235 E(NOE )=57.497 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1596.573 E(kin)=820.632 temperature=1023.447 | | Etotal =775.941 grad(E)=56.415 E(BOND)=209.705 E(ANGL)=340.813 | | E(IMPR)=80.003 E(VDW )=27.650 E(CDIH)=56.204 E(NOE )=61.565 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1575.123 E(kin)=797.510 temperature=994.610 | | Etotal =777.613 grad(E)=57.024 E(BOND)=230.119 E(ANGL)=315.925 | | E(IMPR)=82.470 E(VDW )=32.234 E(CDIH)=59.987 E(NOE )=56.878 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1568.665 E(kin)=803.834 temperature=1002.498 | | Etotal =764.831 grad(E)=55.756 E(BOND)=219.559 E(ANGL)=312.541 | | E(IMPR)=80.909 E(VDW )=41.961 E(CDIH)=66.229 E(NOE )=43.631 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1657.110 E(kin)=754.374 temperature=940.813 | | Etotal =902.737 grad(E)=60.738 E(BOND)=228.194 E(ANGL)=415.529 | | E(IMPR)=85.447 E(VDW )=47.897 E(CDIH)=79.987 E(NOE )=45.681 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1633.415 E(kin)=809.616 temperature=1009.708 | | Etotal =823.799 grad(E)=55.193 E(BOND)=219.978 E(ANGL)=378.212 | | E(IMPR)=96.970 E(VDW )=49.931 E(CDIH)=45.359 E(NOE )=33.350 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1573.005 E(kin)=816.459 temperature=1018.242 | | Etotal =756.546 grad(E)=58.019 E(BOND)=187.247 E(ANGL)=394.747 | | E(IMPR)=59.894 E(VDW )=47.553 E(CDIH)=37.330 E(NOE )=29.774 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1544.534 E(kin)=781.595 temperature=974.762 | | Etotal =762.939 grad(E)=57.655 E(BOND)=223.211 E(ANGL)=374.277 | | E(IMPR)=56.901 E(VDW )=45.338 E(CDIH)=37.472 E(NOE )=25.740 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1600.004 E(kin)=803.345 temperature=1001.888 | | Etotal =796.659 grad(E)=59.941 E(BOND)=239.627 E(ANGL)=366.719 | | E(IMPR)=72.864 E(VDW )=51.869 E(CDIH)=41.259 E(NOE )=24.321 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1582.809 E(kin)=793.843 temperature=990.037 | | Etotal =788.965 grad(E)=59.303 E(BOND)=217.878 E(ANGL)=369.820 | | E(IMPR)=75.123 E(VDW )=55.681 E(CDIH)=44.840 E(NOE )=25.623 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1571.402 E(kin)=803.068 temperature=1001.543 | | Etotal =768.333 grad(E)=56.834 E(BOND)=201.895 E(ANGL)=345.992 | | E(IMPR)=79.970 E(VDW )=54.724 E(CDIH)=46.408 E(NOE )=39.345 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1581.978 E(kin)=820.883 temperature=1023.760 | | Etotal =761.095 grad(E)=57.250 E(BOND)=201.811 E(ANGL)=347.766 | | E(IMPR)=73.181 E(VDW )=49.009 E(CDIH)=43.783 E(NOE )=45.544 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1556.800 E(kin)=814.734 temperature=1016.091 | | Etotal =742.066 grad(E)=57.646 E(BOND)=230.623 E(ANGL)=321.268 | | E(IMPR)=65.507 E(VDW )=46.314 E(CDIH)=44.386 E(NOE )=33.968 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1555.710 E(kin)=798.469 temperature=995.806 | | Etotal =757.241 grad(E)=58.291 E(BOND)=231.679 E(ANGL)=339.553 | | E(IMPR)=77.140 E(VDW )=45.495 E(CDIH)=37.447 E(NOE )=25.928 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1582.710 E(kin)=816.437 temperature=1018.215 | | Etotal =766.272 grad(E)=58.572 E(BOND)=224.478 E(ANGL)=348.561 | | E(IMPR)=80.307 E(VDW )=43.708 E(CDIH)=33.818 E(NOE )=35.401 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1547.000 E(kin)=801.833 temperature=1000.002 | | Etotal =745.168 grad(E)=58.556 E(BOND)=221.705 E(ANGL)=354.169 | | E(IMPR)=68.169 E(VDW )=38.244 E(CDIH)=37.119 E(NOE )=25.762 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1538.060 E(kin)=787.665 temperature=982.333 | | Etotal =750.395 grad(E)=59.822 E(BOND)=225.546 E(ANGL)=355.382 | | E(IMPR)=76.460 E(VDW )=33.606 E(CDIH)=38.457 E(NOE )=20.943 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1550.399 E(kin)=828.353 temperature=1033.076 | | Etotal =722.046 grad(E)=55.201 E(BOND)=207.661 E(ANGL)=334.281 | | E(IMPR)=85.222 E(VDW )=32.909 E(CDIH)=29.450 E(NOE )=32.523 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1562.096 E(kin)=781.191 temperature=974.258 | | Etotal =780.905 grad(E)=59.804 E(BOND)=240.519 E(ANGL)=355.387 | | E(IMPR)=83.370 E(VDW )=31.530 E(CDIH)=46.992 E(NOE )=23.107 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1587.436 E(kin)=751.535 temperature=937.273 | | Etotal =835.901 grad(E)=62.607 E(BOND)=263.461 E(ANGL)=363.742 | | E(IMPR)=83.764 E(VDW )=30.743 E(CDIH)=63.262 E(NOE )=30.930 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1584.790 E(kin)=771.436 temperature=962.093 | | Etotal =813.353 grad(E)=63.697 E(BOND)=251.641 E(ANGL)=362.952 | | E(IMPR)=98.350 E(VDW )=28.691 E(CDIH)=51.068 E(NOE )=20.652 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1567.088 E(kin)=777.950 temperature=970.216 | | Etotal =789.139 grad(E)=61.332 E(BOND)=231.719 E(ANGL)=368.097 | | E(IMPR)=86.279 E(VDW )=27.130 E(CDIH)=39.519 E(NOE )=36.394 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1571.668 E(kin)=823.595 temperature=1027.142 | | Etotal =748.073 grad(E)=58.321 E(BOND)=235.713 E(ANGL)=308.798 | | E(IMPR)=97.304 E(VDW )=24.983 E(CDIH)=38.249 E(NOE )=43.026 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1563.135 E(kin)=774.017 temperature=965.311 | | Etotal =789.118 grad(E)=59.460 E(BOND)=243.657 E(ANGL)=344.515 | | E(IMPR)=97.612 E(VDW )=24.026 E(CDIH)=58.571 E(NOE )=20.737 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1569.505 E(kin)=817.732 temperature=1019.830 | | Etotal =751.773 grad(E)=57.434 E(BOND)=228.699 E(ANGL)=343.611 | | E(IMPR)=81.440 E(VDW )=22.045 E(CDIH)=58.981 E(NOE )=16.998 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1611.212 E(kin)=818.949 temperature=1021.348 | | Etotal =792.264 grad(E)=61.263 E(BOND)=244.637 E(ANGL)=342.955 | | E(IMPR)=84.701 E(VDW )=23.915 E(CDIH)=67.369 E(NOE )=28.686 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1598.283 E(kin)=793.077 temperature=989.082 | | Etotal =805.205 grad(E)=63.134 E(BOND)=267.042 E(ANGL)=333.305 | | E(IMPR)=82.282 E(VDW )=26.793 E(CDIH)=62.447 E(NOE )=33.337 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1631.666 E(kin)=836.958 temperature=1043.808 | | Etotal =794.708 grad(E)=59.698 E(BOND)=202.917 E(ANGL)=370.894 | | E(IMPR)=87.486 E(VDW )=33.296 E(CDIH)=64.077 E(NOE )=36.039 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1615.687 E(kin)=808.329 temperature=1008.103 | | Etotal =807.358 grad(E)=62.049 E(BOND)=275.039 E(ANGL)=329.177 | | E(IMPR)=77.167 E(VDW )=38.212 E(CDIH)=52.509 E(NOE )=35.254 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1604.724 E(kin)=801.945 temperature=1000.141 | | Etotal =802.779 grad(E)=59.397 E(BOND)=205.669 E(ANGL)=365.877 | | E(IMPR)=99.241 E(VDW )=37.169 E(CDIH)=40.021 E(NOE )=54.803 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1607.935 E(kin)=850.490 temperature=1060.684 | | Etotal =757.445 grad(E)=58.111 E(BOND)=212.147 E(ANGL)=348.021 | | E(IMPR)=64.147 E(VDW )=36.943 E(CDIH)=40.926 E(NOE )=55.260 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1593.712 E(kin)=757.475 temperature=944.681 | | Etotal =836.237 grad(E)=59.877 E(BOND)=225.021 E(ANGL)=386.717 | | E(IMPR)=57.579 E(VDW )=34.324 E(CDIH)=51.336 E(NOE )=81.260 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1638.874 E(kin)=852.094 temperature=1062.684 | | Etotal =786.780 grad(E)=61.655 E(BOND)=241.091 E(ANGL)=330.930 | | E(IMPR)=67.487 E(VDW )=31.722 E(CDIH)=58.129 E(NOE )=57.421 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1615.970 E(kin)=823.494 temperature=1027.017 | | Etotal =792.476 grad(E)=59.264 E(BOND)=206.037 E(ANGL)=380.626 | | E(IMPR)=83.180 E(VDW )=28.672 E(CDIH)=49.369 E(NOE )=44.592 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1610.927 E(kin)=853.303 temperature=1064.193 | | Etotal =757.623 grad(E)=58.154 E(BOND)=221.322 E(ANGL)=345.099 | | E(IMPR)=67.416 E(VDW )=27.361 E(CDIH)=39.267 E(NOE )=57.158 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1584.196 E(kin)=818.640 temperature=1020.962 | | Etotal =765.557 grad(E)=59.482 E(BOND)=208.684 E(ANGL)=378.951 | | E(IMPR)=78.807 E(VDW )=25.730 E(CDIH)=28.107 E(NOE )=45.277 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1576.117 E(kin)=814.173 temperature=1015.392 | | Etotal =761.943 grad(E)=61.428 E(BOND)=242.629 E(ANGL)=368.987 | | E(IMPR)=70.715 E(VDW )=24.513 E(CDIH)=33.172 E(NOE )=21.927 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1543.632 E(kin)=803.719 temperature=1002.354 | | Etotal =739.913 grad(E)=62.812 E(BOND)=253.419 E(ANGL)=324.994 | | E(IMPR)=81.586 E(VDW )=20.977 E(CDIH)=36.193 E(NOE )=22.745 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1524.141 E(kin)=784.824 temperature=978.789 | | Etotal =739.317 grad(E)=59.086 E(BOND)=243.735 E(ANGL)=337.258 | | E(IMPR)=76.189 E(VDW )=18.559 E(CDIH)=31.014 E(NOE )=32.562 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1522.347 E(kin)=830.041 temperature=1035.181 | | Etotal =692.306 grad(E)=58.294 E(BOND)=234.891 E(ANGL)=317.771 | | E(IMPR)=57.222 E(VDW )=19.541 E(CDIH)=19.267 E(NOE )=43.614 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1562.550 E(kin)=787.065 temperature=981.583 | | Etotal =775.486 grad(E)=61.403 E(BOND)=258.544 E(ANGL)=359.175 | | E(IMPR)=72.707 E(VDW )=21.956 E(CDIH)=30.029 E(NOE )=33.074 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1559.756 E(kin)=801.050 temperature=999.025 | | Etotal =758.706 grad(E)=61.801 E(BOND)=256.093 E(ANGL)=349.546 | | E(IMPR)=73.991 E(VDW )=23.931 E(CDIH)=27.347 E(NOE )=27.798 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1553.093 E(kin)=818.068 temperature=1020.249 | | Etotal =735.025 grad(E)=57.621 E(BOND)=219.851 E(ANGL)=380.778 | | E(IMPR)=62.542 E(VDW )=24.186 E(CDIH)=25.847 E(NOE )=21.821 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1540.290 E(kin)=773.535 temperature=964.710 | | Etotal =766.755 grad(E)=60.271 E(BOND)=216.949 E(ANGL)=388.255 | | E(IMPR)=84.996 E(VDW )=26.655 E(CDIH)=24.230 E(NOE )=25.669 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1540.852 E(kin)=807.154 temperature=1006.638 | | Etotal =733.698 grad(E)=60.348 E(BOND)=228.992 E(ANGL)=341.360 | | E(IMPR)=93.698 E(VDW )=28.612 E(CDIH)=22.702 E(NOE )=18.333 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1561.267 E(kin)=786.230 temperature=980.542 | | Etotal =775.037 grad(E)=62.608 E(BOND)=262.211 E(ANGL)=369.826 | | E(IMPR)=70.531 E(VDW )=29.750 E(CDIH)=20.653 E(NOE )=22.066 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1546.077 E(kin)=788.383 temperature=983.228 | | Etotal =757.694 grad(E)=60.076 E(BOND)=215.861 E(ANGL)=388.336 | | E(IMPR)=85.707 E(VDW )=28.313 E(CDIH)=13.004 E(NOE )=26.472 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1562.847 E(kin)=782.350 temperature=975.704 | | Etotal =780.497 grad(E)=63.310 E(BOND)=269.308 E(ANGL)=358.217 | | E(IMPR)=81.554 E(VDW )=24.221 E(CDIH)=19.301 E(NOE )=27.895 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1599.172 E(kin)=773.569 temperature=964.753 | | Etotal =825.603 grad(E)=67.084 E(BOND)=286.234 E(ANGL)=384.286 | | E(IMPR)=66.125 E(VDW )=23.563 E(CDIH)=25.880 E(NOE )=39.515 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1588.016 E(kin)=808.086 temperature=1007.800 | | Etotal =779.930 grad(E)=61.653 E(BOND)=226.141 E(ANGL)=387.515 | | E(IMPR)=87.086 E(VDW )=20.999 E(CDIH)=28.534 E(NOE )=29.655 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1563.254 E(kin)=804.743 temperature=1003.631 | | Etotal =758.511 grad(E)=61.117 E(BOND)=254.355 E(ANGL)=333.148 | | E(IMPR)=79.337 E(VDW )=17.249 E(CDIH)=20.019 E(NOE )=54.403 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1575.273 E(kin)=809.193 temperature=1009.181 | | Etotal =766.080 grad(E)=60.917 E(BOND)=214.888 E(ANGL)=374.683 | | E(IMPR)=83.512 E(VDW )=15.614 E(CDIH)=32.245 E(NOE )=45.139 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1587.449 E(kin)=797.785 temperature=994.954 | | Etotal =789.664 grad(E)=59.315 E(BOND)=205.351 E(ANGL)=412.765 | | E(IMPR)=74.068 E(VDW )=13.368 E(CDIH)=48.816 E(NOE )=35.294 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1605.780 E(kin)=817.167 temperature=1019.126 | | Etotal =788.612 grad(E)=61.130 E(BOND)=247.695 E(ANGL)=363.042 | | E(IMPR)=86.393 E(VDW )=11.856 E(CDIH)=46.894 E(NOE )=32.732 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1589.941 E(kin)=796.131 temperature=992.890 | | Etotal =793.811 grad(E)=62.438 E(BOND)=242.523 E(ANGL)=369.720 | | E(IMPR)=93.995 E(VDW )=12.099 E(CDIH)=45.239 E(NOE )=30.236 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1621.760 E(kin)=807.161 temperature=1006.647 | | Etotal =814.598 grad(E)=62.032 E(BOND)=234.499 E(ANGL)=353.178 | | E(IMPR)=104.021 E(VDW )=13.971 E(CDIH)=68.936 E(NOE )=39.993 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1630.315 E(kin)=801.211 temperature=999.226 | | Etotal =829.104 grad(E)=61.426 E(BOND)=220.805 E(ANGL)=385.904 | | E(IMPR)=84.841 E(VDW )=12.861 E(CDIH)=87.990 E(NOE )=36.703 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1670.177 E(kin)=793.761 temperature=989.935 | | Etotal =876.416 grad(E)=64.430 E(BOND)=246.793 E(ANGL)=418.167 | | E(IMPR)=103.605 E(VDW )=13.251 E(CDIH)=65.916 E(NOE )=28.685 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1641.209 E(kin)=812.793 temperature=1013.670 | | Etotal =828.417 grad(E)=63.176 E(BOND)=224.735 E(ANGL)=395.722 | | E(IMPR)=106.106 E(VDW )=15.133 E(CDIH)=62.431 E(NOE )=24.289 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1621.773 E(kin)=795.698 temperature=992.351 | | Etotal =826.075 grad(E)=60.927 E(BOND)=231.483 E(ANGL)=411.568 | | E(IMPR)=77.401 E(VDW )=16.254 E(CDIH)=55.072 E(NOE )=34.296 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1618.901 E(kin)=786.727 temperature=981.162 | | Etotal =832.174 grad(E)=62.762 E(BOND)=245.620 E(ANGL)=392.898 | | E(IMPR)=91.249 E(VDW )=18.608 E(CDIH)=47.779 E(NOE )=36.020 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1562.144 E(kin)=860.708 temperature=1073.428 | | Etotal =701.436 grad(E)=58.859 E(BOND)=220.532 E(ANGL)=334.515 | | E(IMPR)=72.790 E(VDW )=22.120 E(CDIH)=38.414 E(NOE )=13.065 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1573.873 E(kin)=794.222 temperature=990.509 | | Etotal =779.651 grad(E)=60.818 E(BOND)=278.330 E(ANGL)=347.850 | | E(IMPR)=81.398 E(VDW )=21.867 E(CDIH)=31.655 E(NOE )=18.552 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1582.642 E(kin)=785.191 temperature=979.247 | | Etotal =797.451 grad(E)=64.602 E(BOND)=266.427 E(ANGL)=354.420 | | E(IMPR)=103.926 E(VDW )=18.271 E(CDIH)=35.913 E(NOE )=18.494 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1541.263 E(kin)=819.316 temperature=1021.806 | | Etotal =721.947 grad(E)=60.155 E(BOND)=244.117 E(ANGL)=341.483 | | E(IMPR)=70.411 E(VDW )=16.013 E(CDIH)=29.722 E(NOE )=20.201 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1541.339 E(kin)=818.745 temperature=1021.093 | | Etotal =722.594 grad(E)=60.963 E(BOND)=212.229 E(ANGL)=381.971 | | E(IMPR)=70.330 E(VDW )=15.408 E(CDIH)=19.718 E(NOE )=22.938 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1518.779 E(kin)=806.963 temperature=1006.399 | | Etotal =711.816 grad(E)=60.909 E(BOND)=235.239 E(ANGL)=338.876 | | E(IMPR)=81.946 E(VDW )=16.894 E(CDIH)=19.795 E(NOE )=19.066 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1575.575 E(kin)=778.535 temperature=970.946 | | Etotal =797.040 grad(E)=65.280 E(BOND)=263.836 E(ANGL)=371.452 | | E(IMPR)=89.120 E(VDW )=16.024 E(CDIH)=35.459 E(NOE )=21.149 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1544.538 E(kin)=839.738 temperature=1047.275 | | Etotal =704.799 grad(E)=59.670 E(BOND)=250.893 E(ANGL)=307.614 | | E(IMPR)=75.410 E(VDW )=17.753 E(CDIH)=38.473 E(NOE )=14.657 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1552.825 E(kin)=801.539 temperature=999.635 | | Etotal =751.286 grad(E)=61.808 E(BOND)=253.462 E(ANGL)=337.160 | | E(IMPR)=74.214 E(VDW )=23.747 E(CDIH)=38.619 E(NOE )=24.083 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1615.098 E(kin)=763.819 temperature=952.593 | | Etotal =851.278 grad(E)=64.310 E(BOND)=290.277 E(ANGL)=390.046 | | E(IMPR)=81.462 E(VDW )=26.586 E(CDIH)=42.102 E(NOE )=20.805 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1622.895 E(kin)=801.551 temperature=999.650 | | Etotal =821.344 grad(E)=62.762 E(BOND)=247.736 E(ANGL)=405.412 | | E(IMPR)=69.578 E(VDW )=29.901 E(CDIH)=44.115 E(NOE )=24.601 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1606.599 E(kin)=783.852 temperature=977.577 | | Etotal =822.747 grad(E)=64.796 E(BOND)=255.444 E(ANGL)=373.063 | | E(IMPR)=104.337 E(VDW )=29.128 E(CDIH)=31.525 E(NOE )=29.251 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1611.373 E(kin)=844.038 temperature=1052.637 | | Etotal =767.336 grad(E)=62.927 E(BOND)=280.138 E(ANGL)=331.058 | | E(IMPR)=62.497 E(VDW )=32.022 E(CDIH)=28.808 E(NOE )=32.812 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1619.924 E(kin)=790.640 temperature=986.042 | | Etotal =829.284 grad(E)=65.547 E(BOND)=268.500 E(ANGL)=400.081 | | E(IMPR)=70.284 E(VDW )=32.522 E(CDIH)=35.087 E(NOE )=22.811 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1635.415 E(kin)=798.966 temperature=996.426 | | Etotal =836.449 grad(E)=64.308 E(BOND)=270.047 E(ANGL)=386.212 | | E(IMPR)=89.702 E(VDW )=35.645 E(CDIH)=36.850 E(NOE )=17.993 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1612.660 E(kin)=831.433 temperature=1036.918 | | Etotal =781.227 grad(E)=61.847 E(BOND)=240.205 E(ANGL)=368.874 | | E(IMPR)=85.021 E(VDW )=36.893 E(CDIH)=24.650 E(NOE )=25.582 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1581.574 E(kin)=779.740 temperature=972.449 | | Etotal =801.834 grad(E)=63.636 E(BOND)=260.873 E(ANGL)=351.973 | | E(IMPR)=98.645 E(VDW )=35.783 E(CDIH)=30.005 E(NOE )=24.555 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1597.972 E(kin)=786.358 temperature=980.702 | | Etotal =811.615 grad(E)=61.610 E(BOND)=223.194 E(ANGL)=406.122 | | E(IMPR)=88.435 E(VDW )=35.824 E(CDIH)=36.784 E(NOE )=21.256 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1609.096 E(kin)=810.854 temperature=1011.252 | | Etotal =798.242 grad(E)=62.706 E(BOND)=251.008 E(ANGL)=395.550 | | E(IMPR)=60.474 E(VDW )=33.697 E(CDIH)=30.303 E(NOE )=27.211 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1543.372 E(kin)=823.387 temperature=1026.882 | | Etotal =719.985 grad(E)=57.798 E(BOND)=208.956 E(ANGL)=353.472 | | E(IMPR)=78.891 E(VDW )=31.490 E(CDIH)=26.789 E(NOE )=20.386 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1580.732 E(kin)=807.489 temperature=1007.056 | | Etotal =773.243 grad(E)=59.644 E(BOND)=209.876 E(ANGL)=386.644 | | E(IMPR)=79.693 E(VDW )=31.955 E(CDIH)=31.903 E(NOE )=33.172 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1596.644 E(kin)=826.453 temperature=1030.707 | | Etotal =770.191 grad(E)=59.910 E(BOND)=250.964 E(ANGL)=360.316 | | E(IMPR)=80.864 E(VDW )=30.590 E(CDIH)=32.945 E(NOE )=14.512 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1594.326 E(kin)=811.248 temperature=1011.743 | | Etotal =783.078 grad(E)=61.267 E(BOND)=245.123 E(ANGL)=369.513 | | E(IMPR)=77.890 E(VDW )=30.472 E(CDIH)=34.848 E(NOE )=25.232 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1613.536 E(kin)=798.460 temperature=995.795 | | Etotal =815.076 grad(E)=62.916 E(BOND)=260.518 E(ANGL)=391.589 | | E(IMPR)=73.037 E(VDW )=32.245 E(CDIH)=36.629 E(NOE )=21.058 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1608.397 E(kin)=810.464 temperature=1010.765 | | Etotal =797.934 grad(E)=60.459 E(BOND)=246.351 E(ANGL)=393.544 | | E(IMPR)=83.693 E(VDW )=30.948 E(CDIH)=20.684 E(NOE )=22.714 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1594.692 E(kin)=806.171 temperature=1005.412 | | Etotal =788.521 grad(E)=60.391 E(BOND)=244.498 E(ANGL)=370.747 | | E(IMPR)=82.483 E(VDW )=27.701 E(CDIH)=33.786 E(NOE )=29.306 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1632.538 E(kin)=828.669 temperature=1033.470 | | Etotal =803.869 grad(E)=61.852 E(BOND)=239.613 E(ANGL)=393.609 | | E(IMPR)=74.121 E(VDW )=25.778 E(CDIH)=38.929 E(NOE )=31.819 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1611.544 E(kin)=778.443 temperature=970.831 | | Etotal =833.101 grad(E)=65.058 E(BOND)=270.718 E(ANGL)=392.957 | | E(IMPR)=89.347 E(VDW )=20.233 E(CDIH)=32.393 E(NOE )=27.453 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1621.258 E(kin)=783.426 temperature=977.046 | | Etotal =837.831 grad(E)=64.654 E(BOND)=284.118 E(ANGL)=383.882 | | E(IMPR)=77.477 E(VDW )=17.761 E(CDIH)=39.326 E(NOE )=35.267 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1598.353 E(kin)=759.100 temperature=946.708 | | Etotal =839.253 grad(E)=65.864 E(BOND)=237.251 E(ANGL)=452.672 | | E(IMPR)=70.710 E(VDW )=18.814 E(CDIH)=30.387 E(NOE )=29.418 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1594.387 E(kin)=817.104 temperature=1019.047 | | Etotal =777.283 grad(E)=62.744 E(BOND)=244.553 E(ANGL)=376.494 | | E(IMPR)=89.260 E(VDW )=19.250 E(CDIH)=25.928 E(NOE )=21.797 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1608.281 E(kin)=808.796 temperature=1008.685 | | Etotal =799.486 grad(E)=64.849 E(BOND)=270.637 E(ANGL)=378.247 | | E(IMPR)=87.595 E(VDW )=19.328 E(CDIH)=30.020 E(NOE )=13.659 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1582.636 E(kin)=800.926 temperature=998.871 | | Etotal =781.710 grad(E)=62.884 E(BOND)=227.726 E(ANGL)=390.467 | | E(IMPR)=87.360 E(VDW )=19.996 E(CDIH)=29.538 E(NOE )=26.624 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1565.325 E(kin)=799.470 temperature=997.054 | | Etotal =765.855 grad(E)=61.864 E(BOND)=252.894 E(ANGL)=352.651 | | E(IMPR)=90.649 E(VDW )=19.728 E(CDIH)=20.686 E(NOE )=29.247 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1550.654 E(kin)=786.982 temperature=981.480 | | Etotal =763.672 grad(E)=62.799 E(BOND)=254.946 E(ANGL)=349.398 | | E(IMPR)=90.594 E(VDW )=16.733 E(CDIH)=21.391 E(NOE )=30.609 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1570.480 E(kin)=813.661 temperature=1014.753 | | Etotal =756.820 grad(E)=60.668 E(BOND)=245.263 E(ANGL)=358.058 | | E(IMPR)=83.077 E(VDW )=16.729 E(CDIH)=29.776 E(NOE )=23.916 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1569.897 E(kin)=791.788 temperature=987.475 | | Etotal =778.109 grad(E)=65.114 E(BOND)=244.996 E(ANGL)=377.095 | | E(IMPR)=92.278 E(VDW )=17.068 E(CDIH)=27.018 E(NOE )=19.654 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1584.937 E(kin)=842.760 temperature=1051.043 | | Etotal =742.177 grad(E)=59.256 E(BOND)=212.139 E(ANGL)=358.559 | | E(IMPR)=98.429 E(VDW )=15.796 E(CDIH)=14.693 E(NOE )=42.561 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1605.765 E(kin)=808.875 temperature=1008.784 | | Etotal =796.890 grad(E)=63.018 E(BOND)=235.232 E(ANGL)=417.408 | | E(IMPR)=80.172 E(VDW )=14.782 E(CDIH)=23.576 E(NOE )=25.720 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1634.129 E(kin)=781.492 temperature=974.634 | | Etotal =852.637 grad(E)=64.815 E(BOND)=254.617 E(ANGL)=416.622 | | E(IMPR)=114.865 E(VDW )=16.033 E(CDIH)=22.697 E(NOE )=27.804 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1585.504 E(kin)=808.625 temperature=1008.473 | | Etotal =776.878 grad(E)=60.529 E(BOND)=239.005 E(ANGL)=373.631 | | E(IMPR)=82.145 E(VDW )=14.818 E(CDIH)=17.240 E(NOE )=50.040 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1605.617 E(kin)=793.641 temperature=989.785 | | Etotal =811.976 grad(E)=62.924 E(BOND)=240.618 E(ANGL)=420.231 | | E(IMPR)=92.956 E(VDW )=17.015 E(CDIH)=16.672 E(NOE )=24.484 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1621.792 E(kin)=782.122 temperature=975.419 | | Etotal =839.670 grad(E)=63.960 E(BOND)=236.896 E(ANGL)=453.649 | | E(IMPR)=72.108 E(VDW )=18.631 E(CDIH)=19.458 E(NOE )=38.929 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1578.462 E(kin)=812.828 temperature=1013.714 | | Etotal =765.634 grad(E)=61.186 E(BOND)=248.898 E(ANGL)=356.352 | | E(IMPR)=86.076 E(VDW )=20.025 E(CDIH)=29.933 E(NOE )=24.350 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1598.778 E(kin)=817.566 temperature=1019.623 | | Etotal =781.211 grad(E)=64.856 E(BOND)=267.531 E(ANGL)=372.329 | | E(IMPR)=68.686 E(VDW )=18.314 E(CDIH)=32.826 E(NOE )=21.525 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1595.578 E(kin)=820.276 temperature=1023.003 | | Etotal =775.303 grad(E)=63.007 E(BOND)=247.445 E(ANGL)=371.325 | | E(IMPR)=90.601 E(VDW )=20.652 E(CDIH)=32.486 E(NOE )=12.793 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1628.445 E(kin)=801.432 temperature=999.502 | | Etotal =827.013 grad(E)=66.239 E(BOND)=281.220 E(ANGL)=372.245 | | E(IMPR)=89.059 E(VDW )=20.569 E(CDIH)=41.325 E(NOE )=22.596 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1620.470 E(kin)=823.663 temperature=1027.227 | | Etotal =796.807 grad(E)=65.927 E(BOND)=271.277 E(ANGL)=387.576 | | E(IMPR)=71.626 E(VDW )=20.280 E(CDIH)=32.637 E(NOE )=13.410 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1592.106 E(kin)=800.683 temperature=998.568 | | Etotal =791.423 grad(E)=66.823 E(BOND)=273.277 E(ANGL)=376.682 | | E(IMPR)=79.997 E(VDW )=20.397 E(CDIH)=14.538 E(NOE )=26.531 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1559.612 E(kin)=796.226 temperature=993.009 | | Etotal =763.386 grad(E)=62.354 E(BOND)=250.501 E(ANGL)=367.656 | | E(IMPR)=91.826 E(VDW )=20.973 E(CDIH)=17.534 E(NOE )=14.897 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1586.171 E(kin)=800.900 temperature=998.839 | | Etotal =785.270 grad(E)=63.396 E(BOND)=262.477 E(ANGL)=354.420 | | E(IMPR)=87.005 E(VDW )=21.124 E(CDIH)=33.968 E(NOE )=26.276 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1606.888 E(kin)=792.641 temperature=988.538 | | Etotal =814.247 grad(E)=65.524 E(BOND)=223.712 E(ANGL)=426.879 | | E(IMPR)=100.241 E(VDW )=21.782 E(CDIH)=21.063 E(NOE )=20.571 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1601.249 E(kin)=804.282 temperature=1003.057 | | Etotal =796.967 grad(E)=62.125 E(BOND)=252.574 E(ANGL)=404.789 | | E(IMPR)=83.882 E(VDW )=20.752 E(CDIH)=15.986 E(NOE )=18.983 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1619.325 E(kin)=767.577 temperature=957.279 | | Etotal =851.748 grad(E)=68.311 E(BOND)=305.118 E(ANGL)=363.089 | | E(IMPR)=104.816 E(VDW )=19.585 E(CDIH)=24.697 E(NOE )=34.443 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1585.348 E(kin)=735.685 temperature=917.505 | | Etotal =849.663 grad(E)=65.190 E(BOND)=254.249 E(ANGL)=418.593 | | E(IMPR)=88.550 E(VDW )=19.294 E(CDIH)=20.052 E(NOE )=48.926 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1567.581 E(kin)=765.699 temperature=954.937 | | Etotal =801.883 grad(E)=63.358 E(BOND)=263.320 E(ANGL)=417.824 | | E(IMPR)=70.440 E(VDW )=18.739 E(CDIH)=13.347 E(NOE )=18.215 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1570.087 E(kin)=805.721 temperature=1004.851 | | Etotal =764.366 grad(E)=64.128 E(BOND)=249.684 E(ANGL)=332.997 | | E(IMPR)=115.888 E(VDW )=18.977 E(CDIH)=14.591 E(NOE )=32.228 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1592.030 E(kin)=825.402 temperature=1029.396 | | Etotal =766.627 grad(E)=61.962 E(BOND)=232.353 E(ANGL)=386.186 | | E(IMPR)=89.967 E(VDW )=20.104 E(CDIH)=21.484 E(NOE )=16.533 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1570.032 E(kin)=848.664 temperature=1058.407 | | Etotal =721.368 grad(E)=60.828 E(BOND)=245.122 E(ANGL)=351.101 | | E(IMPR)=62.898 E(VDW )=19.370 E(CDIH)=24.722 E(NOE )=18.155 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1555.723 E(kin)=825.270 temperature=1029.231 | | Etotal =730.453 grad(E)=61.127 E(BOND)=264.298 E(ANGL)=323.588 | | E(IMPR)=82.536 E(VDW )=20.358 E(CDIH)=22.358 E(NOE )=17.316 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1573.481 E(kin)=811.627 temperature=1012.216 | | Etotal =761.854 grad(E)=61.948 E(BOND)=257.465 E(ANGL)=369.373 | | E(IMPR)=77.102 E(VDW )=20.002 E(CDIH)=22.811 E(NOE )=15.102 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1596.523 E(kin)=795.104 temperature=991.610 | | Etotal =801.419 grad(E)=63.263 E(BOND)=259.039 E(ANGL)=370.598 | | E(IMPR)=110.621 E(VDW )=21.003 E(CDIH)=23.952 E(NOE )=16.207 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1597.328 E(kin)=800.794 temperature=998.706 | | Etotal =796.534 grad(E)=64.228 E(BOND)=279.952 E(ANGL)=377.385 | | E(IMPR)=90.382 E(VDW )=18.015 E(CDIH)=20.255 E(NOE )=10.545 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1583.106 E(kin)=757.306 temperature=944.470 | | Etotal =825.800 grad(E)=66.708 E(BOND)=282.158 E(ANGL)=396.204 | | E(IMPR)=89.665 E(VDW )=15.513 E(CDIH)=25.526 E(NOE )=16.734 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1590.048 E(kin)=782.872 temperature=976.355 | | Etotal =807.175 grad(E)=65.273 E(BOND)=276.571 E(ANGL)=376.938 | | E(IMPR)=91.696 E(VDW )=14.626 E(CDIH)=23.816 E(NOE )=23.528 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1581.417 E(kin)=804.072 temperature=1002.794 | | Etotal =777.345 grad(E)=62.481 E(BOND)=276.001 E(ANGL)=361.232 | | E(IMPR)=82.315 E(VDW )=15.316 E(CDIH)=21.032 E(NOE )=21.449 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1584.864 E(kin)=781.719 temperature=974.917 | | Etotal =803.144 grad(E)=63.971 E(BOND)=239.298 E(ANGL)=406.209 | | E(IMPR)=82.332 E(VDW )=16.387 E(CDIH)=32.716 E(NOE )=26.203 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1597.791 E(kin)=791.421 temperature=987.017 | | Etotal =806.370 grad(E)=65.476 E(BOND)=272.371 E(ANGL)=389.276 | | E(IMPR)=70.227 E(VDW )=17.892 E(CDIH)=45.002 E(NOE )=11.602 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1617.820 E(kin)=809.605 temperature=1009.695 | | Etotal =808.215 grad(E)=64.652 E(BOND)=257.850 E(ANGL)=381.301 | | E(IMPR)=83.527 E(VDW )=18.523 E(CDIH)=51.055 E(NOE )=15.958 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1609.425 E(kin)=817.027 temperature=1018.951 | | Etotal =792.398 grad(E)=62.991 E(BOND)=277.765 E(ANGL)=347.691 | | E(IMPR)=82.769 E(VDW )=20.014 E(CDIH)=47.725 E(NOE )=16.434 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1624.483 E(kin)=818.154 temperature=1020.356 | | Etotal =806.329 grad(E)=62.050 E(BOND)=245.640 E(ANGL)=395.218 | | E(IMPR)=93.674 E(VDW )=19.053 E(CDIH)=38.346 E(NOE )=14.398 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1611.365 E(kin)=809.954 temperature=1010.130 | | Etotal =801.411 grad(E)=67.088 E(BOND)=297.480 E(ANGL)=333.892 | | E(IMPR)=92.965 E(VDW )=21.799 E(CDIH)=39.344 E(NOE )=15.932 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1595.311 E(kin)=801.539 temperature=999.635 | | Etotal =793.772 grad(E)=61.916 E(BOND)=242.846 E(ANGL)=397.751 | | E(IMPR)=80.860 E(VDW )=23.410 E(CDIH)=22.633 E(NOE )=26.272 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1617.974 E(kin)=802.194 temperature=1000.452 | | Etotal =815.779 grad(E)=63.292 E(BOND)=291.762 E(ANGL)=373.500 | | E(IMPR)=71.106 E(VDW )=26.983 E(CDIH)=22.218 E(NOE )=30.210 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1621.742 E(kin)=791.132 temperature=986.656 | | Etotal =830.610 grad(E)=63.828 E(BOND)=257.623 E(ANGL)=429.840 | | E(IMPR)=73.057 E(VDW )=28.060 E(CDIH)=31.071 E(NOE )=10.960 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1637.800 E(kin)=829.083 temperature=1033.987 | | Etotal =808.717 grad(E)=62.772 E(BOND)=263.475 E(ANGL)=384.422 | | E(IMPR)=85.753 E(VDW )=28.982 E(CDIH)=30.988 E(NOE )=15.097 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1642.992 E(kin)=789.323 temperature=984.400 | | Etotal =853.670 grad(E)=65.019 E(BOND)=274.409 E(ANGL)=402.490 | | E(IMPR)=95.933 E(VDW )=27.324 E(CDIH)=30.194 E(NOE )=23.319 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1600.913 E(kin)=827.045 temperature=1031.444 | | Etotal =773.868 grad(E)=62.493 E(BOND)=259.258 E(ANGL)=349.859 | | E(IMPR)=85.988 E(VDW )=27.216 E(CDIH)=28.741 E(NOE )=22.807 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1645.390 E(kin)=812.804 temperature=1013.685 | | Etotal =832.586 grad(E)=66.644 E(BOND)=296.302 E(ANGL)=338.568 | | E(IMPR)=93.854 E(VDW )=24.870 E(CDIH)=50.017 E(NOE )=28.974 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1617.791 E(kin)=830.916 temperature=1036.273 | | Etotal =786.874 grad(E)=60.353 E(BOND)=231.834 E(ANGL)=371.475 | | E(IMPR)=103.230 E(VDW )=23.529 E(CDIH)=40.402 E(NOE )=16.405 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1610.705 E(kin)=779.210 temperature=971.788 | | Etotal =831.494 grad(E)=65.219 E(BOND)=268.617 E(ANGL)=370.765 | | E(IMPR)=104.395 E(VDW )=20.805 E(CDIH)=42.077 E(NOE )=24.835 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1612.499 E(kin)=836.323 temperature=1043.016 | | Etotal =776.176 grad(E)=62.468 E(BOND)=239.990 E(ANGL)=361.567 | | E(IMPR)=79.551 E(VDW )=20.418 E(CDIH)=39.618 E(NOE )=35.032 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1632.373 E(kin)=882.361 temperature=1100.432 | | Etotal =750.012 grad(E)=62.472 E(BOND)=251.775 E(ANGL)=326.098 | | E(IMPR)=87.793 E(VDW )=19.916 E(CDIH)=35.304 E(NOE )=29.127 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1609.512 E(kin)=827.568 temperature=1032.097 | | Etotal =781.944 grad(E)=63.382 E(BOND)=271.206 E(ANGL)=345.870 | | E(IMPR)=87.480 E(VDW )=20.114 E(CDIH)=35.140 E(NOE )=22.134 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1622.708 E(kin)=796.082 temperature=992.829 | | Etotal =826.627 grad(E)=64.071 E(BOND)=270.929 E(ANGL)=393.530 | | E(IMPR)=93.983 E(VDW )=20.471 E(CDIH)=28.380 E(NOE )=19.334 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1586.080 E(kin)=815.895 temperature=1017.539 | | Etotal =770.185 grad(E)=63.134 E(BOND)=210.501 E(ANGL)=409.376 | | E(IMPR)=75.540 E(VDW )=20.783 E(CDIH)=24.346 E(NOE )=29.639 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1621.870 E(kin)=741.106 temperature=924.267 | | Etotal =880.764 grad(E)=65.530 E(BOND)=252.022 E(ANGL)=439.915 | | E(IMPR)=123.250 E(VDW )=21.655 E(CDIH)=28.639 E(NOE )=15.284 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1625.157 E(kin)=850.717 temperature=1060.968 | | Etotal =774.439 grad(E)=62.569 E(BOND)=261.615 E(ANGL)=354.964 | | E(IMPR)=72.761 E(VDW )=23.464 E(CDIH)=43.287 E(NOE )=18.348 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1622.004 E(kin)=774.452 temperature=965.854 | | Etotal =847.552 grad(E)=65.308 E(BOND)=279.287 E(ANGL)=391.436 | | E(IMPR)=98.803 E(VDW )=24.964 E(CDIH)=35.342 E(NOE )=17.720 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1622.240 E(kin)=803.946 temperature=1002.638 | | Etotal =818.294 grad(E)=64.835 E(BOND)=242.222 E(ANGL)=401.052 | | E(IMPR)=95.571 E(VDW )=26.113 E(CDIH)=35.797 E(NOE )=17.539 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1627.492 E(kin)=803.262 temperature=1001.783 | | Etotal =824.230 grad(E)=65.381 E(BOND)=290.331 E(ANGL)=372.440 | | E(IMPR)=85.246 E(VDW )=26.559 E(CDIH)=32.920 E(NOE )=16.733 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1609.650 E(kin)=784.817 temperature=978.780 | | Etotal =824.833 grad(E)=67.627 E(BOND)=292.667 E(ANGL)=364.027 | | E(IMPR)=86.127 E(VDW )=23.301 E(CDIH)=36.656 E(NOE )=22.054 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1590.077 E(kin)=844.490 temperature=1053.202 | | Etotal =745.586 grad(E)=61.919 E(BOND)=233.623 E(ANGL)=353.257 | | E(IMPR)=100.839 E(VDW )=19.039 E(CDIH)=25.784 E(NOE )=13.045 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1589.557 E(kin)=780.602 temperature=973.524 | | Etotal =808.955 grad(E)=65.580 E(BOND)=257.449 E(ANGL)=400.913 | | E(IMPR)=84.625 E(VDW )=17.536 E(CDIH)=19.287 E(NOE )=29.146 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1593.924 E(kin)=794.119 temperature=990.382 | | Etotal =799.804 grad(E)=64.796 E(BOND)=270.980 E(ANGL)=383.518 | | E(IMPR)=82.406 E(VDW )=16.809 E(CDIH)=19.961 E(NOE )=26.131 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1589.985 E(kin)=833.084 temperature=1038.976 | | Etotal =756.901 grad(E)=63.450 E(BOND)=250.077 E(ANGL)=365.320 | | E(IMPR)=69.000 E(VDW )=17.367 E(CDIH)=34.581 E(NOE )=20.555 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1601.327 E(kin)=833.495 temperature=1039.489 | | Etotal =767.832 grad(E)=62.133 E(BOND)=245.291 E(ANGL)=366.559 | | E(IMPR)=81.958 E(VDW )=18.629 E(CDIH)=39.515 E(NOE )=15.879 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1609.362 E(kin)=781.516 temperature=974.664 | | Etotal =827.846 grad(E)=67.592 E(BOND)=292.311 E(ANGL)=395.489 | | E(IMPR)=69.721 E(VDW )=19.932 E(CDIH)=26.802 E(NOE )=23.591 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1641.160 E(kin)=825.745 temperature=1029.823 | | Etotal =815.416 grad(E)=66.472 E(BOND)=264.476 E(ANGL)=390.584 | | E(IMPR)=94.064 E(VDW )=21.729 E(CDIH)=29.225 E(NOE )=15.337 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1610.244 E(kin)=795.577 temperature=992.200 | | Etotal =814.666 grad(E)=66.570 E(BOND)=253.946 E(ANGL)=402.857 | | E(IMPR)=80.666 E(VDW )=25.543 E(CDIH)=27.691 E(NOE )=23.963 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1653.173 E(kin)=809.028 temperature=1008.975 | | Etotal =844.145 grad(E)=65.113 E(BOND)=281.841 E(ANGL)=407.952 | | E(IMPR)=81.436 E(VDW )=28.649 E(CDIH)=27.202 E(NOE )=17.065 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1640.565 E(kin)=792.708 temperature=988.622 | | Etotal =847.857 grad(E)=66.113 E(BOND)=262.451 E(ANGL)=413.682 | | E(IMPR)=87.571 E(VDW )=31.083 E(CDIH)=28.079 E(NOE )=24.991 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1641.689 E(kin)=779.238 temperature=971.822 | | Etotal =862.451 grad(E)=68.850 E(BOND)=282.305 E(ANGL)=411.496 | | E(IMPR)=88.992 E(VDW )=33.846 E(CDIH)=32.656 E(NOE )=13.155 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1627.612 E(kin)=795.839 temperature=992.526 | | Etotal =831.774 grad(E)=68.766 E(BOND)=270.594 E(ANGL)=408.043 | | E(IMPR)=73.861 E(VDW )=32.946 E(CDIH)=28.905 E(NOE )=17.425 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1631.131 E(kin)=793.276 temperature=989.330 | | Etotal =837.855 grad(E)=66.693 E(BOND)=303.590 E(ANGL)=383.693 | | E(IMPR)=66.989 E(VDW )=30.749 E(CDIH)=27.670 E(NOE )=25.164 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1600.216 E(kin)=794.611 temperature=990.995 | | Etotal =805.605 grad(E)=65.444 E(BOND)=266.562 E(ANGL)=410.632 | | E(IMPR)=49.684 E(VDW )=29.115 E(CDIH)=27.970 E(NOE )=21.642 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1604.748 E(kin)=827.938 temperature=1032.558 | | Etotal =776.810 grad(E)=64.288 E(BOND)=254.993 E(ANGL)=371.211 | | E(IMPR)=78.458 E(VDW )=28.617 E(CDIH)=22.227 E(NOE )=21.304 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1602.789 E(kin)=792.455 temperature=988.306 | | Etotal =810.333 grad(E)=66.186 E(BOND)=249.936 E(ANGL)=403.857 | | E(IMPR)=77.279 E(VDW )=27.491 E(CDIH)=23.328 E(NOE )=28.443 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1632.382 E(kin)=807.463 temperature=1007.024 | | Etotal =824.919 grad(E)=66.874 E(BOND)=283.768 E(ANGL)=392.217 | | E(IMPR)=78.589 E(VDW )=27.932 E(CDIH)=25.027 E(NOE )=17.385 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1620.171 E(kin)=829.652 temperature=1034.696 | | Etotal =790.520 grad(E)=65.965 E(BOND)=228.552 E(ANGL)=407.053 | | E(IMPR)=78.869 E(VDW )=26.158 E(CDIH)=31.618 E(NOE )=18.270 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1601.175 E(kin)=796.011 temperature=992.741 | | Etotal =805.164 grad(E)=66.184 E(BOND)=270.808 E(ANGL)=375.120 | | E(IMPR)=75.885 E(VDW )=25.767 E(CDIH)=32.410 E(NOE )=25.175 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1621.091 E(kin)=821.609 temperature=1024.666 | | Etotal =799.482 grad(E)=67.465 E(BOND)=246.776 E(ANGL)=393.472 | | E(IMPR)=79.918 E(VDW )=23.571 E(CDIH)=32.220 E(NOE )=23.524 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1614.237 E(kin)=799.528 temperature=997.128 | | Etotal =814.708 grad(E)=66.027 E(BOND)=275.547 E(ANGL)=382.917 | | E(IMPR)=87.287 E(VDW )=23.891 E(CDIH)=31.696 E(NOE )=13.370 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1633.777 E(kin)=830.990 temperature=1036.365 | | Etotal =802.786 grad(E)=67.681 E(BOND)=300.302 E(ANGL)=352.515 | | E(IMPR)=70.045 E(VDW )=25.789 E(CDIH)=26.758 E(NOE )=27.378 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1621.555 E(kin)=736.679 temperature=918.746 | | Etotal =884.875 grad(E)=70.290 E(BOND)=306.034 E(ANGL)=421.817 | | E(IMPR)=73.921 E(VDW )=26.053 E(CDIH)=25.672 E(NOE )=31.378 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1631.286 E(kin)=846.420 temperature=1055.609 | | Etotal =784.865 grad(E)=66.239 E(BOND)=264.346 E(ANGL)=354.409 | | E(IMPR)=75.507 E(VDW )=25.002 E(CDIH)=32.136 E(NOE )=33.465 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1623.569 E(kin)=800.350 temperature=998.152 | | Etotal =823.219 grad(E)=63.686 E(BOND)=282.007 E(ANGL)=360.411 | | E(IMPR)=95.582 E(VDW )=24.407 E(CDIH)=29.556 E(NOE )=31.255 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1595.229 E(kin)=761.396 temperature=949.571 | | Etotal =833.833 grad(E)=69.195 E(BOND)=292.526 E(ANGL)=372.241 | | E(IMPR)=89.967 E(VDW )=24.563 E(CDIH)=27.523 E(NOE )=27.013 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1625.604 E(kin)=761.825 temperature=950.106 | | Etotal =863.779 grad(E)=69.769 E(BOND)=313.688 E(ANGL)=382.362 | | E(IMPR)=85.877 E(VDW )=26.583 E(CDIH)=38.919 E(NOE )=16.350 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1627.869 E(kin)=788.176 temperature=982.970 | | Etotal =839.693 grad(E)=69.466 E(BOND)=311.847 E(ANGL)=358.346 | | E(IMPR)=91.471 E(VDW )=31.865 E(CDIH)=33.170 E(NOE )=12.994 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1628.405 E(kin)=815.360 temperature=1016.872 | | Etotal =813.045 grad(E)=65.730 E(BOND)=263.218 E(ANGL)=396.385 | | E(IMPR)=65.548 E(VDW )=34.435 E(CDIH)=28.641 E(NOE )=24.817 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1622.023 E(kin)=802.997 temperature=1001.453 | | Etotal =819.026 grad(E)=64.926 E(BOND)=280.653 E(ANGL)=377.138 | | E(IMPR)=76.878 E(VDW )=37.878 E(CDIH)=26.768 E(NOE )=19.711 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1614.990 E(kin)=747.669 temperature=932.452 | | Etotal =867.320 grad(E)=68.376 E(BOND)=299.786 E(ANGL)=386.581 | | E(IMPR)=97.690 E(VDW )=37.290 E(CDIH)=23.965 E(NOE )=22.008 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1616.522 E(kin)=808.599 temperature=1008.439 | | Etotal =807.923 grad(E)=67.677 E(BOND)=284.455 E(ANGL)=353.474 | | E(IMPR)=87.948 E(VDW )=38.428 E(CDIH)=29.365 E(NOE )=14.254 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1633.939 E(kin)=774.846 temperature=966.345 | | Etotal =859.093 grad(E)=69.465 E(BOND)=293.723 E(ANGL)=372.641 | | E(IMPR)=101.783 E(VDW )=41.169 E(CDIH)=34.014 E(NOE )=15.762 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1635.621 E(kin)=812.454 temperature=1013.248 | | Etotal =823.167 grad(E)=64.258 E(BOND)=242.748 E(ANGL)=409.732 | | E(IMPR)=85.636 E(VDW )=43.439 E(CDIH)=28.983 E(NOE )=12.629 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1626.377 E(kin)=780.135 temperature=972.941 | | Etotal =846.242 grad(E)=68.229 E(BOND)=286.714 E(ANGL)=362.328 | | E(IMPR)=96.682 E(VDW )=44.819 E(CDIH)=30.701 E(NOE )=24.999 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1613.955 E(kin)=794.452 temperature=990.796 | | Etotal =819.503 grad(E)=64.991 E(BOND)=245.416 E(ANGL)=394.153 | | E(IMPR)=91.555 E(VDW )=45.239 E(CDIH)=18.179 E(NOE )=24.962 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1648.918 E(kin)=829.536 temperature=1034.552 | | Etotal =819.382 grad(E)=67.851 E(BOND)=281.971 E(ANGL)=374.443 | | E(IMPR)=80.203 E(VDW )=39.860 E(CDIH)=18.397 E(NOE )=24.509 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1626.583 E(kin)=831.795 temperature=1037.369 | | Etotal =794.788 grad(E)=66.615 E(BOND)=304.809 E(ANGL)=334.162 | | E(IMPR)=82.752 E(VDW )=35.763 E(CDIH)=22.471 E(NOE )=14.831 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1629.540 E(kin)=831.683 temperature=1037.228 | | Etotal =797.858 grad(E)=67.484 E(BOND)=268.621 E(ANGL)=391.428 | | E(IMPR)=69.006 E(VDW )=33.460 E(CDIH)=23.850 E(NOE )=11.492 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1615.647 E(kin)=831.952 temperature=1037.565 | | Etotal =783.695 grad(E)=64.826 E(BOND)=288.798 E(ANGL)=354.638 | | E(IMPR)=57.447 E(VDW )=30.636 E(CDIH)=20.496 E(NOE )=31.680 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1604.117 E(kin)=804.815 temperature=1003.720 | | Etotal =799.302 grad(E)=68.380 E(BOND)=291.297 E(ANGL)=376.509 | | E(IMPR)=70.387 E(VDW )=27.123 E(CDIH)=19.093 E(NOE )=14.893 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1608.834 E(kin)=797.951 temperature=995.160 | | Etotal =810.883 grad(E)=68.998 E(BOND)=301.473 E(ANGL)=368.468 | | E(IMPR)=61.023 E(VDW )=24.210 E(CDIH)=27.782 E(NOE )=27.927 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1572.707 E(kin)=812.786 temperature=1013.661 | | Etotal =759.921 grad(E)=65.673 E(BOND)=277.447 E(ANGL)=346.323 | | E(IMPR)=74.808 E(VDW )=23.761 E(CDIH)=27.940 E(NOE )=9.643 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1584.161 E(kin)=803.542 temperature=1002.134 | | Etotal =780.619 grad(E)=67.033 E(BOND)=262.579 E(ANGL)=366.668 | | E(IMPR)=73.778 E(VDW )=23.469 E(CDIH)=29.339 E(NOE )=24.785 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1603.130 E(kin)=825.190 temperature=1029.131 | | Etotal =777.940 grad(E)=67.787 E(BOND)=288.812 E(ANGL)=368.613 | | E(IMPR)=63.779 E(VDW )=23.668 E(CDIH)=27.336 E(NOE )=5.732 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1575.166 E(kin)=808.067 temperature=1007.777 | | Etotal =767.099 grad(E)=67.540 E(BOND)=266.461 E(ANGL)=372.148 | | E(IMPR)=69.296 E(VDW )=22.741 E(CDIH)=24.733 E(NOE )=11.721 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1573.987 E(kin)=811.788 temperature=1012.417 | | Etotal =762.199 grad(E)=66.042 E(BOND)=257.793 E(ANGL)=366.914 | | E(IMPR)=69.468 E(VDW )=23.714 E(CDIH)=25.903 E(NOE )=18.408 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1600.752 E(kin)=806.398 temperature=1005.695 | | Etotal =794.354 grad(E)=68.356 E(BOND)=280.082 E(ANGL)=372.201 | | E(IMPR)=71.513 E(VDW )=23.963 E(CDIH)=24.006 E(NOE )=22.590 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1585.605 E(kin)=809.769 temperature=1009.899 | | Etotal =775.835 grad(E)=67.925 E(BOND)=271.533 E(ANGL)=358.247 | | E(IMPR)=83.125 E(VDW )=23.481 E(CDIH)=19.362 E(NOE )=20.089 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1581.278 E(kin)=752.083 temperature=937.956 | | Etotal =829.195 grad(E)=67.801 E(BOND)=267.298 E(ANGL)=414.641 | | E(IMPR)=78.859 E(VDW )=23.711 E(CDIH)=27.236 E(NOE )=17.449 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1600.963 E(kin)=828.830 temperature=1033.671 | | Etotal =772.133 grad(E)=67.484 E(BOND)=260.095 E(ANGL)=369.051 | | E(IMPR)=74.237 E(VDW )=24.672 E(CDIH)=29.245 E(NOE )=14.833 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1592.894 E(kin)=845.038 temperature=1053.884 | | Etotal =747.857 grad(E)=65.675 E(BOND)=259.706 E(ANGL)=341.542 | | E(IMPR)=66.646 E(VDW )=26.562 E(CDIH)=25.914 E(NOE )=27.487 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1591.545 E(kin)=785.904 temperature=980.136 | | Etotal =805.641 grad(E)=67.841 E(BOND)=270.606 E(ANGL)=386.754 | | E(IMPR)=79.172 E(VDW )=29.797 E(CDIH)=25.726 E(NOE )=13.587 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1621.495 E(kin)=851.282 temperature=1061.672 | | Etotal =770.213 grad(E)=61.454 E(BOND)=231.309 E(ANGL)=367.983 | | E(IMPR)=95.743 E(VDW )=30.047 E(CDIH)=31.361 E(NOE )=13.770 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1628.855 E(kin)=783.023 temperature=976.543 | | Etotal =845.832 grad(E)=70.565 E(BOND)=266.304 E(ANGL)=397.084 | | E(IMPR)=95.274 E(VDW )=29.357 E(CDIH)=38.576 E(NOE )=19.237 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1610.670 E(kin)=819.297 temperature=1021.782 | | Etotal =791.373 grad(E)=67.086 E(BOND)=273.340 E(ANGL)=366.967 | | E(IMPR)=81.131 E(VDW )=27.880 E(CDIH)=34.139 E(NOE )=7.916 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1607.455 E(kin)=837.549 temperature=1044.544 | | Etotal =769.906 grad(E)=66.180 E(BOND)=310.459 E(ANGL)=307.171 | | E(IMPR)=75.814 E(VDW )=26.637 E(CDIH)=29.804 E(NOE )=20.021 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1611.510 E(kin)=835.645 temperature=1042.171 | | Etotal =775.865 grad(E)=65.867 E(BOND)=277.045 E(ANGL)=345.241 | | E(IMPR)=81.277 E(VDW )=24.481 E(CDIH)=23.054 E(NOE )=24.767 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1633.241 E(kin)=821.895 temperature=1025.022 | | Etotal =811.346 grad(E)=69.127 E(BOND)=321.527 E(ANGL)=344.086 | | E(IMPR)=71.079 E(VDW )=21.866 E(CDIH)=30.987 E(NOE )=21.801 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1595.612 E(kin)=813.217 temperature=1014.199 | | Etotal =782.395 grad(E)=68.010 E(BOND)=280.431 E(ANGL)=364.258 | | E(IMPR)=78.948 E(VDW )=19.756 E(CDIH)=27.556 E(NOE )=11.447 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1589.819 E(kin)=788.492 temperature=983.363 | | Etotal =801.327 grad(E)=70.396 E(BOND)=314.021 E(ANGL)=346.669 | | E(IMPR)=85.413 E(VDW )=18.546 E(CDIH)=27.244 E(NOE )=9.434 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1588.345 E(kin)=795.248 temperature=991.789 | | Etotal =793.097 grad(E)=69.260 E(BOND)=285.039 E(ANGL)=382.703 | | E(IMPR)=63.026 E(VDW )=18.950 E(CDIH)=29.900 E(NOE )=13.479 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1600.822 E(kin)=777.113 temperature=969.172 | | Etotal =823.709 grad(E)=69.079 E(BOND)=299.122 E(ANGL)=396.608 | | E(IMPR)=56.260 E(VDW )=18.357 E(CDIH)=34.782 E(NOE )=18.581 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1621.541 E(kin)=830.927 temperature=1036.287 | | Etotal =790.613 grad(E)=66.844 E(BOND)=270.172 E(ANGL)=379.215 | | E(IMPR)=65.491 E(VDW )=17.725 E(CDIH)=38.656 E(NOE )=19.354 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1632.526 E(kin)=805.952 temperature=1005.139 | | Etotal =826.573 grad(E)=70.809 E(BOND)=315.208 E(ANGL)=360.458 | | E(IMPR)=74.216 E(VDW )=16.116 E(CDIH)=40.142 E(NOE )=20.433 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1613.471 E(kin)=811.114 temperature=1011.576 | | Etotal =802.357 grad(E)=66.913 E(BOND)=313.326 E(ANGL)=353.532 | | E(IMPR)=71.435 E(VDW )=15.578 E(CDIH)=27.187 E(NOE )=21.299 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1592.602 E(kin)=801.816 temperature=999.981 | | Etotal =790.786 grad(E)=69.411 E(BOND)=305.992 E(ANGL)=343.044 | | E(IMPR)=93.834 E(VDW )=16.256 E(CDIH)=18.883 E(NOE )=12.777 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1583.393 E(kin)=779.906 temperature=972.655 | | Etotal =803.487 grad(E)=69.524 E(BOND)=298.524 E(ANGL)=375.190 | | E(IMPR)=84.143 E(VDW )=15.030 E(CDIH)=17.034 E(NOE )=13.567 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1577.096 E(kin)=781.462 temperature=974.596 | | Etotal =795.634 grad(E)=69.355 E(BOND)=279.840 E(ANGL)=402.062 | | E(IMPR)=65.416 E(VDW )=15.819 E(CDIH)=19.667 E(NOE )=12.830 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1574.330 E(kin)=766.264 temperature=955.643 | | Etotal =808.065 grad(E)=67.796 E(BOND)=271.398 E(ANGL)=386.412 | | E(IMPR)=95.495 E(VDW )=16.616 E(CDIH)=25.279 E(NOE )=12.864 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1571.760 E(kin)=810.237 temperature=1010.483 | | Etotal =761.523 grad(E)=66.364 E(BOND)=239.606 E(ANGL)=375.175 | | E(IMPR)=88.452 E(VDW )=15.973 E(CDIH)=23.195 E(NOE )=19.123 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1590.361 E(kin)=814.048 temperature=1015.236 | | Etotal =776.313 grad(E)=64.998 E(BOND)=280.207 E(ANGL)=348.187 | | E(IMPR)=75.285 E(VDW )=17.156 E(CDIH)=28.035 E(NOE )=27.444 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1619.277 E(kin)=777.870 temperature=970.117 | | Etotal =841.407 grad(E)=70.479 E(BOND)=289.723 E(ANGL)=392.858 | | E(IMPR)=97.806 E(VDW )=18.307 E(CDIH)=25.546 E(NOE )=17.166 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1596.173 E(kin)=812.639 temperature=1013.478 | | Etotal =783.534 grad(E)=66.773 E(BOND)=267.849 E(ANGL)=374.883 | | E(IMPR)=81.050 E(VDW )=17.731 E(CDIH)=22.157 E(NOE )=19.864 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1584.076 E(kin)=791.222 temperature=986.768 | | Etotal =792.854 grad(E)=65.383 E(BOND)=239.743 E(ANGL)=395.945 | | E(IMPR)=87.807 E(VDW )=18.571 E(CDIH)=24.587 E(NOE )=26.201 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1632.932 E(kin)=791.955 temperature=987.683 | | Etotal =840.977 grad(E)=71.063 E(BOND)=325.639 E(ANGL)=379.609 | | E(IMPR)=78.636 E(VDW )=17.812 E(CDIH)=25.760 E(NOE )=13.522 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1626.913 E(kin)=847.231 temperature=1056.620 | | Etotal =779.682 grad(E)=68.618 E(BOND)=269.233 E(ANGL)=378.489 | | E(IMPR)=65.563 E(VDW )=18.175 E(CDIH)=25.725 E(NOE )=22.497 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1617.247 E(kin)=777.238 temperature=969.328 | | Etotal =840.009 grad(E)=69.281 E(BOND)=315.480 E(ANGL)=371.449 | | E(IMPR)=81.867 E(VDW )=18.781 E(CDIH)=27.660 E(NOE )=24.772 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1596.983 E(kin)=799.779 temperature=997.440 | | Etotal =797.204 grad(E)=66.765 E(BOND)=253.976 E(ANGL)=410.481 | | E(IMPR)=61.059 E(VDW )=19.468 E(CDIH)=29.191 E(NOE )=23.029 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2886.117 E(kin)=788.247 temperature=983.058 | | Etotal =2097.870 grad(E)=155.003 E(BOND)=300.396 E(ANGL)=928.600 | | E(IMPR)=785.992 E(VDW )=19.336 E(CDIH)=30.037 E(NOE )=33.507 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1844.272 E(kin)=845.531 temperature=1054.500 | | Etotal =998.741 grad(E)=104.900 E(BOND)=272.585 E(ANGL)=457.131 | | E(IMPR)=184.424 E(VDW )=19.104 E(CDIH)=30.080 E(NOE )=35.417 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1709.638 E(kin)=871.806 temperature=1087.268 | | Etotal =837.832 grad(E)=91.062 E(BOND)=268.624 E(ANGL)=366.305 | | E(IMPR)=129.113 E(VDW )=19.564 E(CDIH)=26.936 E(NOE )=27.289 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1723.093 E(kin)=759.495 temperature=947.201 | | Etotal =963.598 grad(E)=105.591 E(BOND)=251.279 E(ANGL)=450.039 | | E(IMPR)=193.486 E(VDW )=18.258 E(CDIH)=25.404 E(NOE )=25.133 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1706.362 E(kin)=834.236 temperature=1040.413 | | Etotal =872.125 grad(E)=96.966 E(BOND)=277.756 E(ANGL)=397.550 | | E(IMPR)=139.930 E(VDW )=17.903 E(CDIH)=19.039 E(NOE )=19.948 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1694.167 E(kin)=816.003 temperature=1017.674 | | Etotal =878.164 grad(E)=98.594 E(BOND)=277.185 E(ANGL)=413.699 | | E(IMPR)=124.794 E(VDW )=17.635 E(CDIH)=19.566 E(NOE )=25.284 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1754.030 E(kin)=789.006 temperature=984.005 | | Etotal =965.023 grad(E)=100.440 E(BOND)=305.486 E(ANGL)=437.256 | | E(IMPR)=148.876 E(VDW )=16.805 E(CDIH)=26.562 E(NOE )=30.038 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1751.519 E(kin)=837.775 temperature=1044.827 | | Etotal =913.744 grad(E)=101.251 E(BOND)=286.759 E(ANGL)=402.173 | | E(IMPR)=149.918 E(VDW )=18.089 E(CDIH)=31.563 E(NOE )=25.242 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1746.181 E(kin)=786.377 temperature=980.725 | | Etotal =959.805 grad(E)=103.180 E(BOND)=298.134 E(ANGL)=456.468 | | E(IMPR)=134.242 E(VDW )=16.808 E(CDIH)=22.074 E(NOE )=32.078 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1732.361 E(kin)=790.791 temperature=986.231 | | Etotal =941.570 grad(E)=100.305 E(BOND)=280.096 E(ANGL)=458.928 | | E(IMPR)=134.414 E(VDW )=15.142 E(CDIH)=23.850 E(NOE )=29.140 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1719.810 E(kin)=851.721 temperature=1062.220 | | Etotal =868.089 grad(E)=97.518 E(BOND)=294.097 E(ANGL)=404.899 | | E(IMPR)=104.275 E(VDW )=14.245 E(CDIH)=26.845 E(NOE )=23.727 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1706.270 E(kin)=836.116 temperature=1042.757 | | Etotal =870.154 grad(E)=96.317 E(BOND)=298.049 E(ANGL)=398.123 | | E(IMPR)=105.787 E(VDW )=15.130 E(CDIH)=25.555 E(NOE )=27.510 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1715.846 E(kin)=782.101 temperature=975.394 | | Etotal =933.745 grad(E)=101.351 E(BOND)=310.365 E(ANGL)=427.282 | | E(IMPR)=137.481 E(VDW )=15.648 E(CDIH)=28.642 E(NOE )=14.327 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1727.526 E(kin)=781.133 temperature=974.186 | | Etotal =946.393 grad(E)=103.815 E(BOND)=325.837 E(ANGL)=395.962 | | E(IMPR)=170.236 E(VDW )=15.832 E(CDIH)=24.344 E(NOE )=14.183 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1718.285 E(kin)=815.256 temperature=1016.742 | | Etotal =903.030 grad(E)=103.159 E(BOND)=283.479 E(ANGL)=434.714 | | E(IMPR)=121.835 E(VDW )=16.390 E(CDIH)=19.119 E(NOE )=27.492 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1727.099 E(kin)=811.368 temperature=1011.893 | | Etotal =915.731 grad(E)=104.578 E(BOND)=298.954 E(ANGL)=420.197 | | E(IMPR)=134.076 E(VDW )=17.304 E(CDIH)=20.143 E(NOE )=25.058 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1736.020 E(kin)=758.311 temperature=945.723 | | Etotal =977.709 grad(E)=106.146 E(BOND)=348.655 E(ANGL)=436.275 | | E(IMPR)=131.762 E(VDW )=15.962 E(CDIH)=25.872 E(NOE )=19.181 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1738.421 E(kin)=797.911 temperature=995.111 | | Etotal =940.510 grad(E)=106.273 E(BOND)=274.047 E(ANGL)=478.284 | | E(IMPR)=112.591 E(VDW )=15.695 E(CDIH)=35.479 E(NOE )=24.413 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1744.781 E(kin)=824.377 temperature=1028.118 | | Etotal =920.404 grad(E)=100.462 E(BOND)=300.562 E(ANGL)=419.872 | | E(IMPR)=124.906 E(VDW )=15.286 E(CDIH)=37.473 E(NOE )=22.305 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1713.277 E(kin)=836.863 temperature=1043.689 | | Etotal =876.414 grad(E)=96.211 E(BOND)=244.085 E(ANGL)=454.001 | | E(IMPR)=112.020 E(VDW )=15.763 E(CDIH)=34.950 E(NOE )=15.595 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1714.094 E(kin)=821.496 temperature=1024.525 | | Etotal =892.598 grad(E)=100.977 E(BOND)=250.221 E(ANGL)=439.073 | | E(IMPR)=142.702 E(VDW )=16.700 E(CDIH)=26.643 E(NOE )=17.259 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1712.017 E(kin)=773.210 temperature=964.305 | | Etotal =938.807 grad(E)=101.624 E(BOND)=276.541 E(ANGL)=488.085 | | E(IMPR)=114.787 E(VDW )=16.552 E(CDIH)=24.429 E(NOE )=18.412 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1703.356 E(kin)=828.652 temperature=1033.450 | | Etotal =874.704 grad(E)=98.127 E(BOND)=264.332 E(ANGL)=443.057 | | E(IMPR)=104.898 E(VDW )=18.485 E(CDIH)=30.344 E(NOE )=13.588 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1716.276 E(kin)=816.030 temperature=1017.707 | | Etotal =900.246 grad(E)=99.730 E(BOND)=277.624 E(ANGL)=444.528 | | E(IMPR)=112.829 E(VDW )=17.961 E(CDIH)=29.745 E(NOE )=17.559 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1715.636 E(kin)=788.519 temperature=983.397 | | Etotal =927.117 grad(E)=100.190 E(BOND)=300.369 E(ANGL)=426.364 | | E(IMPR)=133.660 E(VDW )=17.306 E(CDIH)=27.136 E(NOE )=22.281 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1708.972 E(kin)=824.119 temperature=1027.796 | | Etotal =884.853 grad(E)=92.184 E(BOND)=261.608 E(ANGL)=473.642 | | E(IMPR)=89.042 E(VDW )=18.466 E(CDIH)=24.734 E(NOE )=17.362 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1684.613 E(kin)=801.302 temperature=999.339 | | Etotal =883.311 grad(E)=94.504 E(BOND)=275.528 E(ANGL)=408.828 | | E(IMPR)=144.020 E(VDW )=18.288 E(CDIH)=22.693 E(NOE )=13.954 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1694.839 E(kin)=798.376 temperature=995.690 | | Etotal =896.463 grad(E)=99.468 E(BOND)=304.681 E(ANGL)=407.515 | | E(IMPR)=119.151 E(VDW )=18.799 E(CDIH)=23.578 E(NOE )=22.739 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1680.976 E(kin)=819.938 temperature=1022.582 | | Etotal =861.038 grad(E)=98.440 E(BOND)=276.479 E(ANGL)=391.988 | | E(IMPR)=132.378 E(VDW )=18.498 E(CDIH)=21.402 E(NOE )=20.293 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1685.015 E(kin)=822.478 temperature=1025.750 | | Etotal =862.537 grad(E)=96.667 E(BOND)=328.735 E(ANGL)=399.628 | | E(IMPR)=82.563 E(VDW )=19.231 E(CDIH)=14.278 E(NOE )=18.102 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1668.379 E(kin)=764.734 temperature=953.734 | | Etotal =903.645 grad(E)=98.004 E(BOND)=258.742 E(ANGL)=482.666 | | E(IMPR)=114.135 E(VDW )=19.346 E(CDIH)=12.591 E(NOE )=16.166 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1691.187 E(kin)=800.624 temperature=998.494 | | Etotal =890.563 grad(E)=103.425 E(BOND)=288.696 E(ANGL)=414.106 | | E(IMPR)=137.535 E(VDW )=18.946 E(CDIH)=10.443 E(NOE )=20.836 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1680.981 E(kin)=800.257 temperature=998.036 | | Etotal =880.724 grad(E)=97.636 E(BOND)=292.112 E(ANGL)=424.586 | | E(IMPR)=109.781 E(VDW )=18.775 E(CDIH)=13.398 E(NOE )=22.073 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1685.926 E(kin)=812.467 temperature=1013.264 | | Etotal =873.459 grad(E)=101.242 E(BOND)=286.871 E(ANGL)=418.571 | | E(IMPR)=108.769 E(VDW )=20.381 E(CDIH)=13.848 E(NOE )=25.020 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1700.526 E(kin)=813.176 temperature=1014.149 | | Etotal =887.350 grad(E)=99.550 E(BOND)=299.625 E(ANGL)=410.311 | | E(IMPR)=117.524 E(VDW )=22.111 E(CDIH)=16.579 E(NOE )=21.199 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1686.960 E(kin)=835.583 temperature=1042.093 | | Etotal =851.377 grad(E)=93.706 E(BOND)=310.745 E(ANGL)=381.016 | | E(IMPR)=103.538 E(VDW )=23.223 E(CDIH)=17.372 E(NOE )=15.483 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1728.071 E(kin)=793.368 temperature=989.445 | | Etotal =934.703 grad(E)=100.723 E(BOND)=307.897 E(ANGL)=429.437 | | E(IMPR)=127.025 E(VDW )=21.673 E(CDIH)=19.612 E(NOE )=29.059 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1722.581 E(kin)=828.901 temperature=1033.759 | | Etotal =893.681 grad(E)=94.311 E(BOND)=286.086 E(ANGL)=395.231 | | E(IMPR)=133.010 E(VDW )=20.686 E(CDIH)=24.565 E(NOE )=34.104 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1702.711 E(kin)=792.559 temperature=988.435 | | Etotal =910.152 grad(E)=97.521 E(BOND)=305.788 E(ANGL)=423.945 | | E(IMPR)=108.879 E(VDW )=19.229 E(CDIH)=20.248 E(NOE )=32.062 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1694.003 E(kin)=812.375 temperature=1013.149 | | Etotal =881.628 grad(E)=99.965 E(BOND)=277.774 E(ANGL)=427.788 | | E(IMPR)=108.675 E(VDW )=17.980 E(CDIH)=19.594 E(NOE )=29.817 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1683.951 E(kin)=820.248 temperature=1022.968 | | Etotal =863.703 grad(E)=94.206 E(BOND)=288.068 E(ANGL)=407.456 | | E(IMPR)=111.630 E(VDW )=17.981 E(CDIH)=16.965 E(NOE )=21.603 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1705.245 E(kin)=769.002 temperature=959.057 | | Etotal =936.243 grad(E)=103.169 E(BOND)=310.649 E(ANGL)=438.403 | | E(IMPR)=122.423 E(VDW )=19.756 E(CDIH)=17.995 E(NOE )=27.018 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1677.381 E(kin)=798.312 temperature=995.611 | | Etotal =879.069 grad(E)=94.907 E(BOND)=305.812 E(ANGL)=397.232 | | E(IMPR)=118.744 E(VDW )=18.949 E(CDIH)=18.662 E(NOE )=19.669 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1688.759 E(kin)=769.977 temperature=960.273 | | Etotal =918.781 grad(E)=98.189 E(BOND)=291.472 E(ANGL)=449.093 | | E(IMPR)=121.417 E(VDW )=18.263 E(CDIH)=14.928 E(NOE )=23.607 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1710.725 E(kin)=786.382 temperature=980.732 | | Etotal =924.343 grad(E)=99.701 E(BOND)=294.820 E(ANGL)=451.341 | | E(IMPR)=124.640 E(VDW )=16.567 E(CDIH)=16.978 E(NOE )=19.998 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1708.269 E(kin)=822.767 temperature=1026.109 | | Etotal =885.502 grad(E)=97.950 E(BOND)=317.228 E(ANGL)=402.285 | | E(IMPR)=109.972 E(VDW )=16.732 E(CDIH)=15.031 E(NOE )=24.253 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1671.423 E(kin)=813.156 temperature=1014.123 | | Etotal =858.267 grad(E)=96.344 E(BOND)=334.156 E(ANGL)=352.490 | | E(IMPR)=113.027 E(VDW )=16.671 E(CDIH)=12.981 E(NOE )=28.941 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1674.784 E(kin)=796.387 temperature=993.209 | | Etotal =878.397 grad(E)=96.269 E(BOND)=299.751 E(ANGL)=416.777 | | E(IMPR)=113.629 E(VDW )=17.744 E(CDIH)=12.031 E(NOE )=18.464 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1679.361 E(kin)=790.959 temperature=986.441 | | Etotal =888.402 grad(E)=94.205 E(BOND)=310.433 E(ANGL)=418.826 | | E(IMPR)=105.552 E(VDW )=19.962 E(CDIH)=11.943 E(NOE )=21.686 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1687.924 E(kin)=751.708 temperature=937.488 | | Etotal =936.217 grad(E)=97.520 E(BOND)=315.457 E(ANGL)=442.177 | | E(IMPR)=119.138 E(VDW )=19.540 E(CDIH)=11.079 E(NOE )=28.826 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1702.067 E(kin)=752.656 temperature=938.671 | | Etotal =949.411 grad(E)=97.440 E(BOND)=309.173 E(ANGL)=459.539 | | E(IMPR)=123.721 E(VDW )=20.912 E(CDIH)=11.429 E(NOE )=24.637 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1718.201 E(kin)=826.126 temperature=1030.299 | | Etotal =892.075 grad(E)=99.320 E(BOND)=286.896 E(ANGL)=396.575 | | E(IMPR)=140.414 E(VDW )=21.747 E(CDIH)=21.108 E(NOE )=25.335 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1724.219 E(kin)=829.450 temperature=1034.444 | | Etotal =894.769 grad(E)=96.701 E(BOND)=303.032 E(ANGL)=401.885 | | E(IMPR)=129.816 E(VDW )=22.524 E(CDIH)=15.524 E(NOE )=21.988 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1702.751 E(kin)=802.039 temperature=1000.259 | | Etotal =900.712 grad(E)=95.674 E(BOND)=312.636 E(ANGL)=403.922 | | E(IMPR)=118.691 E(VDW )=24.376 E(CDIH)=24.167 E(NOE )=16.920 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1697.931 E(kin)=772.384 temperature=963.274 | | Etotal =925.547 grad(E)=99.824 E(BOND)=319.787 E(ANGL)=416.472 | | E(IMPR)=121.890 E(VDW )=24.635 E(CDIH)=18.398 E(NOE )=24.364 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1706.265 E(kin)=836.556 temperature=1043.306 | | Etotal =869.710 grad(E)=92.467 E(BOND)=298.157 E(ANGL)=412.770 | | E(IMPR)=94.183 E(VDW )=25.438 E(CDIH)=14.713 E(NOE )=24.449 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1723.618 E(kin)=767.903 temperature=957.686 | | Etotal =955.715 grad(E)=97.729 E(BOND)=305.221 E(ANGL)=408.984 | | E(IMPR)=146.986 E(VDW )=26.508 E(CDIH)=26.449 E(NOE )=41.569 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1724.641 E(kin)=808.568 temperature=1008.401 | | Etotal =916.074 grad(E)=99.215 E(BOND)=316.848 E(ANGL)=417.660 | | E(IMPR)=108.412 E(VDW )=24.769 E(CDIH)=22.373 E(NOE )=26.013 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1711.873 E(kin)=798.896 temperature=996.339 | | Etotal =912.977 grad(E)=96.214 E(BOND)=338.212 E(ANGL)=373.321 | | E(IMPR)=130.808 E(VDW )=24.107 E(CDIH)=24.406 E(NOE )=22.124 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1713.942 E(kin)=778.432 temperature=970.817 | | Etotal =935.511 grad(E)=96.026 E(BOND)=301.647 E(ANGL)=453.982 | | E(IMPR)=107.522 E(VDW )=23.393 E(CDIH)=32.697 E(NOE )=16.270 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1707.910 E(kin)=789.580 temperature=984.720 | | Etotal =918.330 grad(E)=97.174 E(BOND)=331.631 E(ANGL)=413.060 | | E(IMPR)=106.720 E(VDW )=20.535 E(CDIH)=27.867 E(NOE )=18.517 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1685.014 E(kin)=759.635 temperature=947.374 | | Etotal =925.379 grad(E)=100.345 E(BOND)=305.601 E(ANGL)=462.163 | | E(IMPR)=111.818 E(VDW )=18.551 E(CDIH)=14.820 E(NOE )=12.427 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1672.812 E(kin)=796.207 temperature=992.985 | | Etotal =876.605 grad(E)=94.219 E(BOND)=277.742 E(ANGL)=435.086 | | E(IMPR)=112.971 E(VDW )=19.257 E(CDIH)=14.806 E(NOE )=16.743 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1686.464 E(kin)=788.284 temperature=983.105 | | Etotal =898.180 grad(E)=95.949 E(BOND)=294.113 E(ANGL)=441.013 | | E(IMPR)=102.767 E(VDW )=18.842 E(CDIH)=13.815 E(NOE )=27.630 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1688.941 E(kin)=769.061 temperature=959.130 | | Etotal =919.881 grad(E)=99.716 E(BOND)=351.600 E(ANGL)=398.966 | | E(IMPR)=108.950 E(VDW )=20.204 E(CDIH)=17.118 E(NOE )=23.043 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1677.087 E(kin)=793.634 temperature=989.777 | | Etotal =883.453 grad(E)=94.206 E(BOND)=291.805 E(ANGL)=440.367 | | E(IMPR)=95.534 E(VDW )=22.551 E(CDIH)=25.836 E(NOE )=7.360 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1685.721 E(kin)=821.258 temperature=1024.227 | | Etotal =864.464 grad(E)=96.137 E(BOND)=279.460 E(ANGL)=426.274 | | E(IMPR)=91.373 E(VDW )=23.490 E(CDIH)=24.515 E(NOE )=19.351 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1693.145 E(kin)=756.876 temperature=943.934 | | Etotal =936.269 grad(E)=94.926 E(BOND)=325.870 E(ANGL)=431.489 | | E(IMPR)=119.906 E(VDW )=23.589 E(CDIH)=23.023 E(NOE )=12.392 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1678.756 E(kin)=838.191 temperature=1045.346 | | Etotal =840.565 grad(E)=91.952 E(BOND)=319.705 E(ANGL)=374.354 | | E(IMPR)=86.341 E(VDW )=24.679 E(CDIH)=23.597 E(NOE )=11.888 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1701.080 E(kin)=801.912 temperature=1000.100 | | Etotal =899.168 grad(E)=98.425 E(BOND)=327.452 E(ANGL)=401.084 | | E(IMPR)=105.074 E(VDW )=25.239 E(CDIH)=17.283 E(NOE )=23.037 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1695.811 E(kin)=809.978 temperature=1010.160 | | Etotal =885.833 grad(E)=96.050 E(BOND)=303.103 E(ANGL)=406.527 | | E(IMPR)=116.035 E(VDW )=25.321 E(CDIH)=14.465 E(NOE )=20.383 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1688.792 E(kin)=806.465 temperature=1005.779 | | Etotal =882.327 grad(E)=92.811 E(BOND)=297.367 E(ANGL)=422.435 | | E(IMPR)=108.408 E(VDW )=25.316 E(CDIH)=14.775 E(NOE )=14.025 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1704.982 E(kin)=794.033 temperature=990.274 | | Etotal =910.949 grad(E)=98.401 E(BOND)=361.052 E(ANGL)=390.797 | | E(IMPR)=99.151 E(VDW )=23.915 E(CDIH)=15.801 E(NOE )=20.233 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1701.961 E(kin)=840.752 temperature=1048.540 | | Etotal =861.208 grad(E)=96.181 E(BOND)=249.437 E(ANGL)=436.475 | | E(IMPR)=125.824 E(VDW )=24.460 E(CDIH)=14.363 E(NOE )=10.649 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1707.439 E(kin)=821.054 temperature=1023.973 | | Etotal =886.385 grad(E)=100.188 E(BOND)=334.034 E(ANGL)=402.025 | | E(IMPR)=101.153 E(VDW )=22.713 E(CDIH)=16.311 E(NOE )=10.148 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1683.203 E(kin)=800.230 temperature=998.003 | | Etotal =882.973 grad(E)=100.322 E(BOND)=290.048 E(ANGL)=408.017 | | E(IMPR)=126.551 E(VDW )=22.046 E(CDIH)=16.467 E(NOE )=19.843 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1682.995 E(kin)=845.057 temperature=1053.908 | | Etotal =837.938 grad(E)=92.517 E(BOND)=272.906 E(ANGL)=396.988 | | E(IMPR)=109.015 E(VDW )=20.720 E(CDIH)=18.840 E(NOE )=19.469 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1710.963 E(kin)=815.884 temperature=1017.525 | | Etotal =895.079 grad(E)=100.012 E(BOND)=307.005 E(ANGL)=394.693 | | E(IMPR)=129.692 E(VDW )=21.746 E(CDIH)=24.964 E(NOE )=16.979 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1692.179 E(kin)=824.570 temperature=1028.358 | | Etotal =867.609 grad(E)=94.118 E(BOND)=294.641 E(ANGL)=425.085 | | E(IMPR)=98.540 E(VDW )=19.699 E(CDIH)=15.799 E(NOE )=13.846 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1684.099 E(kin)=783.805 temperature=977.518 | | Etotal =900.294 grad(E)=96.534 E(BOND)=311.575 E(ANGL)=413.543 | | E(IMPR)=120.471 E(VDW )=18.530 E(CDIH)=14.569 E(NOE )=21.608 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1719.191 E(kin)=781.269 temperature=974.355 | | Etotal =937.922 grad(E)=103.352 E(BOND)=307.197 E(ANGL)=460.196 | | E(IMPR)=119.710 E(VDW )=17.804 E(CDIH)=14.162 E(NOE )=18.855 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1726.960 E(kin)=792.221 temperature=988.014 | | Etotal =934.740 grad(E)=104.276 E(BOND)=322.826 E(ANGL)=422.664 | | E(IMPR)=118.731 E(VDW )=18.744 E(CDIH)=19.087 E(NOE )=32.686 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1708.705 E(kin)=767.783 temperature=957.536 | | Etotal =940.922 grad(E)=102.348 E(BOND)=291.342 E(ANGL)=468.064 | | E(IMPR)=116.001 E(VDW )=18.601 E(CDIH)=19.624 E(NOE )=27.290 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1706.739 E(kin)=826.806 temperature=1031.147 | | Etotal =879.933 grad(E)=101.767 E(BOND)=311.677 E(ANGL)=394.724 | | E(IMPR)=112.091 E(VDW )=20.991 E(CDIH)=19.402 E(NOE )=21.049 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1717.688 E(kin)=785.404 temperature=979.513 | | Etotal =932.284 grad(E)=101.551 E(BOND)=308.833 E(ANGL)=438.422 | | E(IMPR)=123.085 E(VDW )=20.744 E(CDIH)=15.774 E(NOE )=25.425 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1709.063 E(kin)=842.695 temperature=1050.962 | | Etotal =866.369 grad(E)=98.781 E(BOND)=246.455 E(ANGL)=446.255 | | E(IMPR)=117.158 E(VDW )=21.686 E(CDIH)=15.954 E(NOE )=18.860 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1717.755 E(kin)=801.493 temperature=999.577 | | Etotal =916.263 grad(E)=102.592 E(BOND)=252.060 E(ANGL)=436.474 | | E(IMPR)=157.743 E(VDW )=19.971 E(CDIH)=16.753 E(NOE )=33.262 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1713.242 E(kin)=815.576 temperature=1017.142 | | Etotal =897.666 grad(E)=103.595 E(BOND)=263.522 E(ANGL)=455.394 | | E(IMPR)=125.444 E(VDW )=20.272 E(CDIH)=17.389 E(NOE )=15.645 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1710.525 E(kin)=741.172 temperature=924.349 | | Etotal =969.352 grad(E)=104.501 E(BOND)=347.837 E(ANGL)=433.632 | | E(IMPR)=130.864 E(VDW )=18.864 E(CDIH)=13.742 E(NOE )=24.415 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1709.182 E(kin)=818.355 temperature=1020.608 | | Etotal =890.826 grad(E)=102.796 E(BOND)=305.591 E(ANGL)=423.321 | | E(IMPR)=106.214 E(VDW )=18.598 E(CDIH)=18.605 E(NOE )=18.497 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1713.453 E(kin)=795.959 temperature=992.676 | | Etotal =917.494 grad(E)=102.723 E(BOND)=293.863 E(ANGL)=469.116 | | E(IMPR)=97.782 E(VDW )=16.568 E(CDIH)=25.553 E(NOE )=14.612 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1724.647 E(kin)=803.142 temperature=1001.634 | | Etotal =921.505 grad(E)=99.454 E(BOND)=296.637 E(ANGL)=440.048 | | E(IMPR)=115.694 E(VDW )=16.673 E(CDIH)=32.529 E(NOE )=19.923 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1738.418 E(kin)=797.335 temperature=994.392 | | Etotal =941.083 grad(E)=104.537 E(BOND)=342.690 E(ANGL)=397.405 | | E(IMPR)=123.785 E(VDW )=17.762 E(CDIH)=41.174 E(NOE )=18.268 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1735.249 E(kin)=823.992 temperature=1027.637 | | Etotal =911.257 grad(E)=97.651 E(BOND)=294.682 E(ANGL)=408.220 | | E(IMPR)=133.281 E(VDW )=17.172 E(CDIH)=35.491 E(NOE )=22.411 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1745.937 E(kin)=777.443 temperature=969.583 | | Etotal =968.494 grad(E)=103.090 E(BOND)=307.217 E(ANGL)=490.133 | | E(IMPR)=106.899 E(VDW )=17.791 E(CDIH)=23.948 E(NOE )=22.507 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1739.639 E(kin)=754.213 temperature=940.613 | | Etotal =985.426 grad(E)=104.604 E(BOND)=272.137 E(ANGL)=499.830 | | E(IMPR)=147.640 E(VDW )=19.028 E(CDIH)=24.235 E(NOE )=22.556 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1727.359 E(kin)=839.019 temperature=1046.378 | | Etotal =888.340 grad(E)=100.058 E(BOND)=269.678 E(ANGL)=442.514 | | E(IMPR)=111.780 E(VDW )=20.378 E(CDIH)=25.897 E(NOE )=18.092 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1746.915 E(kin)=783.732 temperature=977.427 | | Etotal =963.183 grad(E)=108.946 E(BOND)=307.975 E(ANGL)=479.849 | | E(IMPR)=114.003 E(VDW )=22.115 E(CDIH)=26.583 E(NOE )=12.659 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1722.515 E(kin)=827.026 temperature=1031.421 | | Etotal =895.489 grad(E)=98.145 E(BOND)=318.767 E(ANGL)=408.559 | | E(IMPR)=103.310 E(VDW )=23.553 E(CDIH)=19.294 E(NOE )=22.006 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1739.706 E(kin)=758.150 temperature=945.523 | | Etotal =981.555 grad(E)=108.263 E(BOND)=350.184 E(ANGL)=437.708 | | E(IMPR)=128.769 E(VDW )=21.269 E(CDIH)=19.612 E(NOE )=24.013 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1725.312 E(kin)=829.859 temperature=1034.954 | | Etotal =895.453 grad(E)=103.123 E(BOND)=315.842 E(ANGL)=391.491 | | E(IMPR)=125.805 E(VDW )=20.679 E(CDIH)=23.802 E(NOE )=17.834 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1717.907 E(kin)=802.224 temperature=1000.489 | | Etotal =915.683 grad(E)=100.432 E(BOND)=316.683 E(ANGL)=427.628 | | E(IMPR)=110.688 E(VDW )=19.040 E(CDIH)=20.426 E(NOE )=21.218 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1723.893 E(kin)=783.990 temperature=977.749 | | Etotal =939.902 grad(E)=103.070 E(BOND)=318.365 E(ANGL)=436.500 | | E(IMPR)=121.379 E(VDW )=17.995 E(CDIH)=25.445 E(NOE )=20.219 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1734.844 E(kin)=776.215 temperature=968.052 | | Etotal =958.630 grad(E)=106.441 E(BOND)=287.898 E(ANGL)=469.002 | | E(IMPR)=140.839 E(VDW )=19.059 E(CDIH)=21.769 E(NOE )=20.064 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1728.792 E(kin)=849.136 temperature=1058.996 | | Etotal =879.655 grad(E)=104.137 E(BOND)=287.842 E(ANGL)=396.136 | | E(IMPR)=136.999 E(VDW )=19.470 E(CDIH)=19.263 E(NOE )=19.945 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1727.442 E(kin)=808.593 temperature=1008.433 | | Etotal =918.849 grad(E)=103.793 E(BOND)=283.800 E(ANGL)=430.395 | | E(IMPR)=134.844 E(VDW )=20.569 E(CDIH)=18.739 E(NOE )=30.502 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1724.724 E(kin)=781.282 temperature=974.371 | | Etotal =943.442 grad(E)=105.883 E(BOND)=300.632 E(ANGL)=458.587 | | E(IMPR)=125.886 E(VDW )=21.464 E(CDIH)=18.562 E(NOE )=18.310 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1731.578 E(kin)=854.262 temperature=1065.388 | | Etotal =877.316 grad(E)=105.547 E(BOND)=283.360 E(ANGL)=427.060 | | E(IMPR)=109.112 E(VDW )=21.483 E(CDIH)=20.344 E(NOE )=15.958 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1749.903 E(kin)=808.520 temperature=1008.341 | | Etotal =941.383 grad(E)=106.286 E(BOND)=317.111 E(ANGL)=425.597 | | E(IMPR)=137.233 E(VDW )=21.115 E(CDIH)=22.650 E(NOE )=17.677 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1714.098 E(kin)=820.099 temperature=1022.782 | | Etotal =894.000 grad(E)=105.884 E(BOND)=302.273 E(ANGL)=418.431 | | E(IMPR)=112.064 E(VDW )=21.616 E(CDIH)=14.432 E(NOE )=25.184 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1723.052 E(kin)=789.230 temperature=984.284 | | Etotal =933.822 grad(E)=109.513 E(BOND)=344.872 E(ANGL)=420.030 | | E(IMPR)=110.043 E(VDW )=22.280 E(CDIH)=13.640 E(NOE )=22.957 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1716.442 E(kin)=815.011 temperature=1016.437 | | Etotal =901.430 grad(E)=109.506 E(BOND)=291.526 E(ANGL)=443.703 | | E(IMPR)=115.715 E(VDW )=21.385 E(CDIH)=15.216 E(NOE )=13.886 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1723.338 E(kin)=788.661 temperature=983.575 | | Etotal =934.677 grad(E)=106.935 E(BOND)=320.433 E(ANGL)=441.893 | | E(IMPR)=113.958 E(VDW )=20.785 E(CDIH)=15.906 E(NOE )=21.702 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1736.780 E(kin)=791.340 temperature=986.915 | | Etotal =945.440 grad(E)=107.947 E(BOND)=303.797 E(ANGL)=468.553 | | E(IMPR)=114.100 E(VDW )=19.432 E(CDIH)=15.514 E(NOE )=24.044 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1734.353 E(kin)=761.608 temperature=949.836 | | Etotal =972.744 grad(E)=108.695 E(BOND)=311.807 E(ANGL)=470.079 | | E(IMPR)=147.806 E(VDW )=19.167 E(CDIH)=11.366 E(NOE )=12.519 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1718.685 E(kin)=838.320 temperature=1045.506 | | Etotal =880.365 grad(E)=105.764 E(BOND)=258.312 E(ANGL)=437.003 | | E(IMPR)=128.767 E(VDW )=18.343 E(CDIH)=16.454 E(NOE )=21.485 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1732.746 E(kin)=801.580 temperature=999.686 | | Etotal =931.165 grad(E)=110.222 E(BOND)=312.366 E(ANGL)=413.892 | | E(IMPR)=152.732 E(VDW )=17.351 E(CDIH)=18.466 E(NOE )=16.358 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1719.338 E(kin)=803.322 temperature=1001.859 | | Etotal =916.015 grad(E)=107.194 E(BOND)=301.776 E(ANGL)=420.574 | | E(IMPR)=144.033 E(VDW )=18.217 E(CDIH)=21.866 E(NOE )=9.549 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1707.549 E(kin)=809.299 temperature=1009.312 | | Etotal =898.250 grad(E)=103.711 E(BOND)=276.274 E(ANGL)=424.483 | | E(IMPR)=142.922 E(VDW )=18.775 E(CDIH)=19.983 E(NOE )=15.814 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1741.514 E(kin)=760.346 temperature=948.261 | | Etotal =981.168 grad(E)=112.134 E(BOND)=282.962 E(ANGL)=485.980 | | E(IMPR)=155.984 E(VDW )=18.920 E(CDIH)=23.565 E(NOE )=13.756 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1737.161 E(kin)=829.930 temperature=1035.043 | | Etotal =907.230 grad(E)=109.683 E(BOND)=289.277 E(ANGL)=423.589 | | E(IMPR)=145.796 E(VDW )=18.720 E(CDIH)=18.629 E(NOE )=11.219 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1728.039 E(kin)=807.111 temperature=1006.584 | | Etotal =920.928 grad(E)=108.492 E(BOND)=303.348 E(ANGL)=428.820 | | E(IMPR)=138.404 E(VDW )=18.323 E(CDIH)=19.260 E(NOE )=12.774 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1713.122 E(kin)=823.110 temperature=1026.538 | | Etotal =890.012 grad(E)=101.648 E(BOND)=302.994 E(ANGL)=410.647 | | E(IMPR)=122.317 E(VDW )=17.244 E(CDIH)=21.401 E(NOE )=15.409 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1710.893 E(kin)=773.784 temperature=965.021 | | Etotal =937.109 grad(E)=108.657 E(BOND)=330.112 E(ANGL)=424.853 | | E(IMPR)=130.629 E(VDW )=16.626 E(CDIH)=18.633 E(NOE )=16.257 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1721.681 E(kin)=798.199 temperature=995.470 | | Etotal =923.482 grad(E)=106.907 E(BOND)=300.448 E(ANGL)=422.659 | | E(IMPR)=144.112 E(VDW )=16.711 E(CDIH)=18.793 E(NOE )=20.758 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1723.184 E(kin)=786.433 temperature=980.796 | | Etotal =936.751 grad(E)=109.918 E(BOND)=279.610 E(ANGL)=461.527 | | E(IMPR)=149.575 E(VDW )=18.539 E(CDIH)=14.121 E(NOE )=13.378 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1726.040 E(kin)=805.283 temperature=1004.305 | | Etotal =920.757 grad(E)=106.870 E(BOND)=256.664 E(ANGL)=470.257 | | E(IMPR)=136.347 E(VDW )=18.488 E(CDIH)=15.637 E(NOE )=23.363 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1725.181 E(kin)=798.790 temperature=996.207 | | Etotal =926.391 grad(E)=108.438 E(BOND)=298.825 E(ANGL)=429.860 | | E(IMPR)=138.104 E(VDW )=19.104 E(CDIH)=12.942 E(NOE )=27.555 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1718.821 E(kin)=802.266 temperature=1000.541 | | Etotal =916.556 grad(E)=107.151 E(BOND)=250.566 E(ANGL)=462.849 | | E(IMPR)=151.910 E(VDW )=20.110 E(CDIH)=13.041 E(NOE )=18.079 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1725.427 E(kin)=806.260 temperature=1005.523 | | Etotal =919.167 grad(E)=106.497 E(BOND)=307.016 E(ANGL)=411.930 | | E(IMPR)=140.379 E(VDW )=20.266 E(CDIH)=16.142 E(NOE )=23.434 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1733.190 E(kin)=789.112 temperature=984.137 | | Etotal =944.078 grad(E)=106.952 E(BOND)=301.321 E(ANGL)=455.143 | | E(IMPR)=126.504 E(VDW )=20.114 E(CDIH)=13.013 E(NOE )=27.982 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1752.014 E(kin)=805.668 temperature=1004.785 | | Etotal =946.346 grad(E)=108.917 E(BOND)=333.808 E(ANGL)=411.969 | | E(IMPR)=140.935 E(VDW )=18.450 E(CDIH)=22.417 E(NOE )=18.768 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1732.458 E(kin)=828.008 temperature=1032.646 | | Etotal =904.450 grad(E)=99.110 E(BOND)=317.940 E(ANGL)=409.465 | | E(IMPR)=113.651 E(VDW )=17.948 E(CDIH)=25.735 E(NOE )=19.711 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1725.395 E(kin)=732.472 temperature=913.498 | | Etotal =992.924 grad(E)=109.816 E(BOND)=324.630 E(ANGL)=478.588 | | E(IMPR)=134.981 E(VDW )=16.672 E(CDIH)=12.874 E(NOE )=25.179 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2252.497 E(kin)=822.573 temperature=1025.867 | | Etotal =1429.924 grad(E)=119.281 E(BOND)=298.176 E(ANGL)=396.911 | | E(IMPR)=151.026 E(VDW )=10.322 E(CDIH)=549.101 E(NOE )=24.388 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1610.952 E(kin)=746.557 temperature=931.064 | | Etotal =864.396 grad(E)=97.215 E(BOND)=224.187 E(ANGL)=428.195 | | E(IMPR)=106.744 E(VDW )=10.890 E(CDIH)=46.841 E(NOE )=47.539 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980067 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1614.497 E(kin)=746.557 temperature=931.064 | | Etotal =867.941 grad(E)=97.215 E(BOND)=224.187 E(ANGL)=428.195 | | E(IMPR)=106.744 E(VDW )=14.435 E(CDIH)=46.841 E(NOE )=47.539 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1547.707 E(kin)=714.274 temperature=890.804 | | Etotal =833.433 grad(E)=89.519 E(BOND)=259.518 E(ANGL)=360.381 | | E(IMPR)=102.589 E(VDW )=14.873 E(CDIH)=41.295 E(NOE )=54.776 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989782 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1552.719 E(kin)=714.274 temperature=890.804 | | Etotal =838.444 grad(E)=89.522 E(BOND)=259.518 E(ANGL)=360.381 | | E(IMPR)=102.589 E(VDW )=19.885 E(CDIH)=41.295 E(NOE )=54.776 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1462.078 E(kin)=672.240 temperature=838.381 | | Etotal =789.837 grad(E)=92.167 E(BOND)=221.287 E(ANGL)=384.179 | | E(IMPR)=84.911 E(VDW )=12.551 E(CDIH)=28.673 E(NOE )=58.236 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986331 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1465.944 E(kin)=672.240 temperature=838.381 | | Etotal =793.704 grad(E)=92.171 E(BOND)=221.287 E(ANGL)=384.179 | | E(IMPR)=84.911 E(VDW )=16.418 E(CDIH)=28.673 E(NOE )=58.236 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1412.632 E(kin)=635.282 temperature=792.289 | | Etotal =777.350 grad(E)=88.630 E(BOND)=225.579 E(ANGL)=368.348 | | E(IMPR)=89.012 E(VDW )=22.938 E(CDIH)=19.323 E(NOE )=52.151 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990361 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1420.125 E(kin)=635.282 temperature=792.289 | | Etotal =784.842 grad(E)=88.631 E(BOND)=225.579 E(ANGL)=368.348 | | E(IMPR)=89.012 E(VDW )=30.431 E(CDIH)=19.323 E(NOE )=52.151 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1334.504 E(kin)=621.852 temperature=775.540 | | Etotal =712.651 grad(E)=86.266 E(BOND)=225.402 E(ANGL)=321.655 | | E(IMPR)=69.398 E(VDW )=42.665 E(CDIH)=14.476 E(NOE )=39.056 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03405 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1349.670 E(kin)=621.852 temperature=775.540 | | Etotal =727.818 grad(E)=86.275 E(BOND)=225.402 E(ANGL)=321.655 | | E(IMPR)=69.398 E(VDW )=57.831 E(CDIH)=14.476 E(NOE )=39.056 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1225.819 E(kin)=576.649 temperature=719.164 | | Etotal =649.170 grad(E)=81.925 E(BOND)=191.413 E(ANGL)=283.277 | | E(IMPR)=69.967 E(VDW )=28.707 E(CDIH)=35.898 E(NOE )=39.907 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02738 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1234.970 E(kin)=576.649 temperature=719.164 | | Etotal =658.321 grad(E)=81.930 E(BOND)=191.413 E(ANGL)=283.277 | | E(IMPR)=69.967 E(VDW )=37.858 E(CDIH)=35.898 E(NOE )=39.907 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1176.655 E(kin)=504.016 temperature=628.581 | | Etotal =672.639 grad(E)=80.524 E(BOND)=195.013 E(ANGL)=297.916 | | E(IMPR)=73.786 E(VDW )=27.576 E(CDIH)=30.662 E(NOE )=47.687 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967048 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1184.587 E(kin)=504.016 temperature=628.581 | | Etotal =680.571 grad(E)=80.525 E(BOND)=195.013 E(ANGL)=297.916 | | E(IMPR)=73.786 E(VDW )=35.507 E(CDIH)=30.662 E(NOE )=47.687 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1084.695 E(kin)=499.663 temperature=623.152 | | Etotal =585.032 grad(E)=76.790 E(BOND)=162.519 E(ANGL)=240.918 | | E(IMPR)=69.460 E(VDW )=25.825 E(CDIH)=24.243 E(NOE )=62.067 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03859 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1091.455 E(kin)=499.663 temperature=623.152 | | Etotal =591.793 grad(E)=76.795 E(BOND)=162.519 E(ANGL)=240.918 | | E(IMPR)=69.460 E(VDW )=32.585 E(CDIH)=24.243 E(NOE )=62.067 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1012.822 E(kin)=455.437 temperature=567.996 | | Etotal =557.385 grad(E)=76.345 E(BOND)=165.042 E(ANGL)=238.598 | | E(IMPR)=55.607 E(VDW )=29.085 E(CDIH)=35.739 E(NOE )=33.314 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03272 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1020.265 E(kin)=455.437 temperature=567.996 | | Etotal =564.828 grad(E)=76.335 E(BOND)=165.042 E(ANGL)=238.598 | | E(IMPR)=55.607 E(VDW )=36.528 E(CDIH)=35.739 E(NOE )=33.314 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=943.323 E(kin)=406.471 temperature=506.929 | | Etotal =536.852 grad(E)=72.342 E(BOND)=142.124 E(ANGL)=226.755 | | E(IMPR)=56.022 E(VDW )=44.048 E(CDIH)=16.090 E(NOE )=51.812 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01386 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=954.628 E(kin)=406.471 temperature=506.929 | | Etotal =548.156 grad(E)=72.357 E(BOND)=142.124 E(ANGL)=226.755 | | E(IMPR)=56.022 E(VDW )=55.352 E(CDIH)=16.090 E(NOE )=51.812 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=852.316 E(kin)=366.768 temperature=457.413 | | Etotal =485.548 grad(E)=67.245 E(BOND)=124.511 E(ANGL)=197.889 | | E(IMPR)=51.692 E(VDW )=29.629 E(CDIH)=10.217 E(NOE )=71.610 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01647 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=858.774 E(kin)=366.768 temperature=457.413 | | Etotal =492.006 grad(E)=67.254 E(BOND)=124.511 E(ANGL)=197.889 | | E(IMPR)=51.692 E(VDW )=36.087 E(CDIH)=10.217 E(NOE )=71.610 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=761.652 E(kin)=325.338 temperature=405.744 | | Etotal =436.314 grad(E)=61.407 E(BOND)=109.679 E(ANGL)=175.893 | | E(IMPR)=58.877 E(VDW )=22.204 E(CDIH)=16.732 E(NOE )=52.929 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01436 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=764.523 E(kin)=325.338 temperature=405.744 | | Etotal =439.185 grad(E)=61.399 E(BOND)=109.679 E(ANGL)=175.893 | | E(IMPR)=58.877 E(VDW )=25.076 E(CDIH)=16.732 E(NOE )=52.929 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=680.830 E(kin)=291.029 temperature=362.956 | | Etotal =389.801 grad(E)=57.716 E(BOND)=90.158 E(ANGL)=168.322 | | E(IMPR)=44.348 E(VDW )=19.451 E(CDIH)=6.952 E(NOE )=60.569 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03702 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=682.602 E(kin)=291.029 temperature=362.956 | | Etotal =391.573 grad(E)=57.732 E(BOND)=90.158 E(ANGL)=168.322 | | E(IMPR)=44.348 E(VDW )=21.223 E(CDIH)=6.952 E(NOE )=60.569 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=601.666 E(kin)=230.693 temperature=287.708 | | Etotal =370.973 grad(E)=57.935 E(BOND)=97.862 E(ANGL)=148.956 | | E(IMPR)=30.609 E(VDW )=15.671 E(CDIH)=15.039 E(NOE )=62.836 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959027 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=602.178 E(kin)=230.693 temperature=287.708 | | Etotal =371.485 grad(E)=57.953 E(BOND)=97.862 E(ANGL)=148.956 | | E(IMPR)=30.609 E(VDW )=16.183 E(CDIH)=15.039 E(NOE )=62.836 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=515.922 E(kin)=194.565 temperature=242.650 | | Etotal =321.357 grad(E)=53.540 E(BOND)=85.726 E(ANGL)=122.018 | | E(IMPR)=25.944 E(VDW )=14.048 E(CDIH)=15.126 E(NOE )=58.495 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970602 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=516.826 E(kin)=194.565 temperature=242.650 | | Etotal =322.261 grad(E)=53.541 E(BOND)=85.726 E(ANGL)=122.018 | | E(IMPR)=25.944 E(VDW )=14.952 E(CDIH)=15.126 E(NOE )=58.495 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=431.045 E(kin)=161.370 temperature=201.252 | | Etotal =269.675 grad(E)=47.729 E(BOND)=71.599 E(ANGL)=86.654 | | E(IMPR)=31.610 E(VDW )=11.213 E(CDIH)=11.841 E(NOE )=56.758 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00626 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=431.231 E(kin)=161.370 temperature=201.252 | | Etotal =269.861 grad(E)=47.740 E(BOND)=71.599 E(ANGL)=86.654 | | E(IMPR)=31.610 E(VDW )=11.398 E(CDIH)=11.841 E(NOE )=56.758 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.520 E(kin)=124.583 temperature=155.373 | | Etotal =222.937 grad(E)=40.932 E(BOND)=49.486 E(ANGL)=77.438 | | E(IMPR)=17.509 E(VDW )=5.409 E(CDIH)=15.076 E(NOE )=58.019 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03582 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.889 E(kin)=124.583 temperature=155.373 | | Etotal =222.306 grad(E)=40.943 E(BOND)=49.486 E(ANGL)=77.438 | | E(IMPR)=17.509 E(VDW )=4.778 E(CDIH)=15.076 E(NOE )=58.019 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=264.802 E(kin)=74.933 temperature=93.452 | | Etotal =189.870 grad(E)=34.786 E(BOND)=34.733 E(ANGL)=60.899 | | E(IMPR)=16.325 E(VDW )=5.826 E(CDIH)=10.313 E(NOE )=61.773 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.934518 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =129.702 grad(E)=3.398 E(BOND)=4.043 E(ANGL)=20.340 | | E(IMPR)=4.427 E(VDW )=30.352 E(CDIH)=10.463 E(NOE )=60.076 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =123.649 grad(E)=3.070 E(BOND)=4.111 E(ANGL)=20.589 | | E(IMPR)=3.873 E(VDW )=25.175 E(CDIH)=10.409 E(NOE )=59.492 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =120.929 grad(E)=1.511 E(BOND)=4.414 E(ANGL)=20.440 | | E(IMPR)=3.734 E(VDW )=22.723 E(CDIH)=10.436 E(NOE )=59.182 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =118.757 grad(E)=1.248 E(BOND)=4.482 E(ANGL)=20.068 | | E(IMPR)=3.823 E(VDW )=20.833 E(CDIH)=10.694 E(NOE )=58.859 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =117.437 grad(E)=1.247 E(BOND)=4.044 E(ANGL)=19.722 | | E(IMPR)=3.817 E(VDW )=19.771 E(CDIH)=10.771 E(NOE )=59.312 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =115.986 grad(E)=1.219 E(BOND)=3.970 E(ANGL)=19.536 | | E(IMPR)=3.886 E(VDW )=18.520 E(CDIH)=10.355 E(NOE )=59.719 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =114.847 grad(E)=1.158 E(BOND)=3.677 E(ANGL)=19.644 | | E(IMPR)=3.935 E(VDW )=17.602 E(CDIH)=10.441 E(NOE )=59.549 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =113.793 grad(E)=1.347 E(BOND)=3.629 E(ANGL)=19.593 | | E(IMPR)=3.879 E(VDW )=16.931 E(CDIH)=10.847 E(NOE )=58.914 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =113.098 grad(E)=0.776 E(BOND)=3.838 E(ANGL)=19.129 | | E(IMPR)=3.844 E(VDW )=17.029 E(CDIH)=10.705 E(NOE )=58.554 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =112.662 grad(E)=0.868 E(BOND)=3.700 E(ANGL)=18.690 | | E(IMPR)=3.709 E(VDW )=16.926 E(CDIH)=10.426 E(NOE )=59.211 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =112.400 grad(E)=0.543 E(BOND)=3.528 E(ANGL)=18.424 | | E(IMPR)=3.686 E(VDW )=17.129 E(CDIH)=10.684 E(NOE )=58.948 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =112.081 grad(E)=0.644 E(BOND)=3.638 E(ANGL)=18.491 | | E(IMPR)=3.586 E(VDW )=17.343 E(CDIH)=10.842 E(NOE )=58.182 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =111.834 grad(E)=0.612 E(BOND)=3.609 E(ANGL)=18.493 | | E(IMPR)=3.493 E(VDW )=17.254 E(CDIH)=10.704 E(NOE )=58.282 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =111.548 grad(E)=0.711 E(BOND)=3.695 E(ANGL)=18.445 | | E(IMPR)=3.384 E(VDW )=17.004 E(CDIH)=10.531 E(NOE )=58.489 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =111.277 grad(E)=0.550 E(BOND)=3.813 E(ANGL)=18.291 | | E(IMPR)=3.330 E(VDW )=17.186 E(CDIH)=10.762 E(NOE )=57.896 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =111.050 grad(E)=0.567 E(BOND)=3.620 E(ANGL)=18.149 | | E(IMPR)=3.379 E(VDW )=17.403 E(CDIH)=11.161 E(NOE )=57.338 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =110.905 grad(E)=0.401 E(BOND)=3.666 E(ANGL)=18.084 | | E(IMPR)=3.307 E(VDW )=17.345 E(CDIH)=11.180 E(NOE )=57.323 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =110.800 grad(E)=0.279 E(BOND)=3.635 E(ANGL)=18.135 | | E(IMPR)=3.305 E(VDW )=17.284 E(CDIH)=10.976 E(NOE )=57.464 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0001 ----------------------- | Etotal =110.690 grad(E)=0.442 E(BOND)=3.751 E(ANGL)=18.445 | | E(IMPR)=3.297 E(VDW )=17.069 E(CDIH)=10.851 E(NOE )=57.278 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =110.516 grad(E)=0.420 E(BOND)=3.694 E(ANGL)=18.452 | | E(IMPR)=3.331 E(VDW )=16.889 E(CDIH)=10.728 E(NOE )=57.422 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =110.370 grad(E)=0.425 E(BOND)=3.561 E(ANGL)=18.462 | | E(IMPR)=3.234 E(VDW )=16.702 E(CDIH)=10.872 E(NOE )=57.539 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.234 grad(E)=0.418 E(BOND)=3.520 E(ANGL)=18.180 | | E(IMPR)=3.250 E(VDW )=16.739 E(CDIH)=11.015 E(NOE )=57.529 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.073 grad(E)=0.406 E(BOND)=3.548 E(ANGL)=18.227 | | E(IMPR)=3.224 E(VDW )=16.677 E(CDIH)=10.991 E(NOE )=57.407 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =109.926 grad(E)=0.420 E(BOND)=3.534 E(ANGL)=18.119 | | E(IMPR)=3.230 E(VDW )=16.569 E(CDIH)=11.018 E(NOE )=57.455 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =109.799 grad(E)=0.424 E(BOND)=3.544 E(ANGL)=18.219 | | E(IMPR)=3.228 E(VDW )=16.437 E(CDIH)=11.049 E(NOE )=57.321 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =109.723 grad(E)=0.254 E(BOND)=3.550 E(ANGL)=18.349 | | E(IMPR)=3.223 E(VDW )=16.491 E(CDIH)=11.101 E(NOE )=57.009 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0001 ----------------------- | Etotal =109.676 grad(E)=0.261 E(BOND)=3.548 E(ANGL)=18.341 | | E(IMPR)=3.236 E(VDW )=16.466 E(CDIH)=11.159 E(NOE )=56.925 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =109.620 grad(E)=0.418 E(BOND)=3.505 E(ANGL)=18.413 | | E(IMPR)=3.234 E(VDW )=16.371 E(CDIH)=11.219 E(NOE )=56.879 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =109.534 grad(E)=0.371 E(BOND)=3.613 E(ANGL)=18.435 | | E(IMPR)=3.276 E(VDW )=16.330 E(CDIH)=11.283 E(NOE )=56.596 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.420 grad(E)=0.420 E(BOND)=3.607 E(ANGL)=18.570 | | E(IMPR)=3.261 E(VDW )=16.276 E(CDIH)=11.422 E(NOE )=56.283 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =109.339 grad(E)=0.286 E(BOND)=3.567 E(ANGL)=18.540 | | E(IMPR)=3.260 E(VDW )=16.263 E(CDIH)=11.503 E(NOE )=56.206 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =109.226 grad(E)=0.313 E(BOND)=3.526 E(ANGL)=18.440 | | E(IMPR)=3.289 E(VDW )=16.301 E(CDIH)=11.724 E(NOE )=55.946 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =109.065 grad(E)=0.422 E(BOND)=3.436 E(ANGL)=18.294 | | E(IMPR)=3.245 E(VDW )=16.390 E(CDIH)=12.031 E(NOE )=55.669 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =108.919 grad(E)=0.452 E(BOND)=3.565 E(ANGL)=18.226 | | E(IMPR)=3.254 E(VDW )=16.426 E(CDIH)=12.027 E(NOE )=55.420 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =108.791 grad(E)=0.371 E(BOND)=3.491 E(ANGL)=18.172 | | E(IMPR)=3.247 E(VDW )=16.330 E(CDIH)=12.063 E(NOE )=55.488 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =108.636 grad(E)=0.468 E(BOND)=3.521 E(ANGL)=18.026 | | E(IMPR)=3.233 E(VDW )=16.249 E(CDIH)=12.180 E(NOE )=55.426 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =108.488 grad(E)=0.374 E(BOND)=3.503 E(ANGL)=17.930 | | E(IMPR)=3.233 E(VDW )=16.372 E(CDIH)=12.287 E(NOE )=55.163 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =108.333 grad(E)=0.388 E(BOND)=3.514 E(ANGL)=18.019 | | E(IMPR)=3.238 E(VDW )=16.212 E(CDIH)=12.193 E(NOE )=55.157 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =108.158 grad(E)=0.444 E(BOND)=3.503 E(ANGL)=17.937 | | E(IMPR)=3.240 E(VDW )=16.169 E(CDIH)=12.033 E(NOE )=55.277 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =108.036 grad(E)=0.341 E(BOND)=3.485 E(ANGL)=17.986 | | E(IMPR)=3.242 E(VDW )=16.024 E(CDIH)=11.987 E(NOE )=55.312 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.052 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.052 E(NOE)= 40.113 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.815885E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.118 Energy= 0.011 C= 1.000 Equil= -70.065 Delta= -5.947 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.884 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.878 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.863 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.86325 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.357952E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.488 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.487944 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.386 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.385814 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_50.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_50.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 51.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.186015102E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.15183 -0.05851 -0.15764 ang. mom. [amu A/ps] : 6567.65465 -20887.31823 13571.25094 kin. ener. [Kcal/mol] : 1.64996 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1616.054 E(kin)=836.526 temperature=1043.268 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1960.059 E(kin)=802.959 temperature=1001.406 | | Etotal =1157.100 grad(E)=63.930 E(BOND)=213.194 E(ANGL)=396.594 | | E(IMPR)=73.410 E(VDW )=10.726 E(CDIH)=162.626 E(NOE )=300.550 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1855.992 E(kin)=820.427 temperature=1023.191 | | Etotal =1035.565 grad(E)=61.328 E(BOND)=227.691 E(ANGL)=303.895 | | E(IMPR)=74.883 E(VDW )=14.554 E(CDIH)=120.922 E(NOE )=293.619 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1743.727 E(kin)=861.776 temperature=1074.759 | | Etotal =881.951 grad(E)=54.859 E(BOND)=188.872 E(ANGL)=325.825 | | E(IMPR)=85.815 E(VDW )=17.259 E(CDIH)=96.322 E(NOE )=167.859 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1730.133 E(kin)=794.806 temperature=991.238 | | Etotal =935.327 grad(E)=59.410 E(BOND)=220.870 E(ANGL)=351.976 | | E(IMPR)=95.083 E(VDW )=21.505 E(CDIH)=76.469 E(NOE )=169.425 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1650.064 E(kin)=803.621 temperature=1002.232 | | Etotal =846.443 grad(E)=55.211 E(BOND)=184.225 E(ANGL)=326.144 | | E(IMPR)=81.453 E(VDW )=19.475 E(CDIH)=83.656 E(NOE )=151.490 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1656.635 E(kin)=819.311 temperature=1021.799 | | Etotal =837.324 grad(E)=53.363 E(BOND)=172.457 E(ANGL)=342.995 | | E(IMPR)=89.469 E(VDW )=19.764 E(CDIH)=87.219 E(NOE )=125.420 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1676.933 E(kin)=794.697 temperature=991.102 | | Etotal =882.235 grad(E)=58.502 E(BOND)=207.710 E(ANGL)=341.580 | | E(IMPR)=82.653 E(VDW )=21.825 E(CDIH)=110.577 E(NOE )=117.890 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1647.238 E(kin)=829.765 temperature=1034.836 | | Etotal =817.474 grad(E)=54.107 E(BOND)=173.598 E(ANGL)=308.423 | | E(IMPR)=98.748 E(VDW )=20.604 E(CDIH)=89.427 E(NOE )=126.674 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1672.058 E(kin)=787.755 temperature=982.445 | | Etotal =884.303 grad(E)=57.337 E(BOND)=213.010 E(ANGL)=352.209 | | E(IMPR)=89.603 E(VDW )=21.841 E(CDIH)=73.455 E(NOE )=134.185 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1660.171 E(kin)=789.314 temperature=984.389 | | Etotal =870.858 grad(E)=57.990 E(BOND)=193.796 E(ANGL)=339.385 | | E(IMPR)=87.284 E(VDW )=19.963 E(CDIH)=84.084 E(NOE )=146.345 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1698.549 E(kin)=798.259 temperature=995.545 | | Etotal =900.290 grad(E)=57.544 E(BOND)=219.465 E(ANGL)=325.386 | | E(IMPR)=71.554 E(VDW )=14.958 E(CDIH)=118.696 E(NOE )=150.230 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1681.650 E(kin)=804.050 temperature=1002.767 | | Etotal =877.600 grad(E)=55.906 E(BOND)=199.875 E(ANGL)=312.201 | | E(IMPR)=70.466 E(VDW )=14.574 E(CDIH)=98.381 E(NOE )=182.103 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1699.217 E(kin)=788.756 temperature=983.693 | | Etotal =910.461 grad(E)=58.138 E(BOND)=223.952 E(ANGL)=372.955 | | E(IMPR)=60.386 E(VDW )=12.901 E(CDIH)=81.009 E(NOE )=159.259 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1714.095 E(kin)=836.014 temperature=1042.631 | | Etotal =878.081 grad(E)=56.446 E(BOND)=188.304 E(ANGL)=352.804 | | E(IMPR)=64.266 E(VDW )=12.077 E(CDIH)=88.657 E(NOE )=171.973 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1653.076 E(kin)=789.719 temperature=984.893 | | Etotal =863.357 grad(E)=57.767 E(BOND)=214.986 E(ANGL)=339.744 | | E(IMPR)=82.575 E(VDW )=14.360 E(CDIH)=87.709 E(NOE )=123.983 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1662.449 E(kin)=786.669 temperature=981.090 | | Etotal =875.780 grad(E)=58.647 E(BOND)=229.270 E(ANGL)=320.750 | | E(IMPR)=77.999 E(VDW )=15.664 E(CDIH)=94.022 E(NOE )=138.075 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1652.226 E(kin)=790.593 temperature=985.984 | | Etotal =861.633 grad(E)=55.169 E(BOND)=217.434 E(ANGL)=317.961 | | E(IMPR)=73.073 E(VDW )=16.470 E(CDIH)=87.173 E(NOE )=149.521 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1674.237 E(kin)=798.874 temperature=996.312 | | Etotal =875.363 grad(E)=56.464 E(BOND)=204.911 E(ANGL)=346.266 | | E(IMPR)=93.654 E(VDW )=15.997 E(CDIH)=92.688 E(NOE )=121.848 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1643.065 E(kin)=801.038 temperature=999.010 | | Etotal =842.027 grad(E)=56.750 E(BOND)=216.121 E(ANGL)=347.445 | | E(IMPR)=70.371 E(VDW )=16.355 E(CDIH)=83.815 E(NOE )=107.920 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1665.506 E(kin)=822.683 temperature=1026.005 | | Etotal =842.822 grad(E)=56.310 E(BOND)=208.493 E(ANGL)=334.059 | | E(IMPR)=84.141 E(VDW )=16.989 E(CDIH)=90.748 E(NOE )=108.392 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1637.458 E(kin)=827.172 temperature=1031.603 | | Etotal =810.286 grad(E)=56.422 E(BOND)=207.456 E(ANGL)=325.577 | | E(IMPR)=82.170 E(VDW )=19.186 E(CDIH)=78.857 E(NOE )=97.039 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1636.919 E(kin)=780.700 temperature=973.646 | | Etotal =856.219 grad(E)=58.858 E(BOND)=212.002 E(ANGL)=362.542 | | E(IMPR)=95.011 E(VDW )=21.692 E(CDIH)=68.645 E(NOE )=96.327 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1619.017 E(kin)=820.369 temperature=1023.118 | | Etotal =798.649 grad(E)=56.386 E(BOND)=205.791 E(ANGL)=361.910 | | E(IMPR)=73.011 E(VDW )=23.229 E(CDIH)=71.093 E(NOE )=63.616 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1517.288 E(kin)=798.337 temperature=995.641 | | Etotal =718.952 grad(E)=58.240 E(BOND)=194.936 E(ANGL)=325.068 | | E(IMPR)=91.114 E(VDW )=21.325 E(CDIH)=60.456 E(NOE )=26.053 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1480.295 E(kin)=762.909 temperature=951.457 | | Etotal =717.386 grad(E)=55.140 E(BOND)=185.529 E(ANGL)=361.552 | | E(IMPR)=67.674 E(VDW )=24.056 E(CDIH)=58.059 E(NOE )=20.514 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1542.856 E(kin)=800.138 temperature=997.888 | | Etotal =742.718 grad(E)=55.237 E(BOND)=181.929 E(ANGL)=341.335 | | E(IMPR)=103.891 E(VDW )=28.316 E(CDIH)=65.550 E(NOE )=21.697 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1574.069 E(kin)=784.510 temperature=978.398 | | Etotal =789.559 grad(E)=57.620 E(BOND)=189.110 E(ANGL)=373.285 | | E(IMPR)=94.002 E(VDW )=31.546 E(CDIH)=69.912 E(NOE )=31.705 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1506.787 E(kin)=821.693 temperature=1024.770 | | Etotal =685.094 grad(E)=56.752 E(BOND)=201.518 E(ANGL)=289.118 | | E(IMPR)=55.363 E(VDW )=33.426 E(CDIH)=70.165 E(NOE )=35.504 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1512.528 E(kin)=792.228 temperature=988.024 | | Etotal =720.300 grad(E)=57.350 E(BOND)=191.352 E(ANGL)=322.304 | | E(IMPR)=75.634 E(VDW )=33.762 E(CDIH)=70.939 E(NOE )=26.308 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1539.209 E(kin)=815.581 temperature=1017.148 | | Etotal =723.628 grad(E)=55.174 E(BOND)=195.011 E(ANGL)=293.704 | | E(IMPR)=76.615 E(VDW )=33.068 E(CDIH)=88.671 E(NOE )=36.558 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1511.032 E(kin)=806.159 temperature=1005.397 | | Etotal =704.872 grad(E)=56.346 E(BOND)=220.255 E(ANGL)=294.592 | | E(IMPR)=70.181 E(VDW )=33.392 E(CDIH)=71.698 E(NOE )=14.754 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1550.491 E(kin)=785.410 temperature=979.520 | | Etotal =765.080 grad(E)=53.728 E(BOND)=171.052 E(ANGL)=366.231 | | E(IMPR)=92.806 E(VDW )=35.742 E(CDIH)=70.825 E(NOE )=28.423 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1542.577 E(kin)=764.997 temperature=954.062 | | Etotal =777.580 grad(E)=56.683 E(BOND)=194.855 E(ANGL)=367.598 | | E(IMPR)=70.116 E(VDW )=38.072 E(CDIH)=64.233 E(NOE )=42.706 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1529.671 E(kin)=804.398 temperature=1003.200 | | Etotal =725.274 grad(E)=56.108 E(BOND)=207.751 E(ANGL)=313.238 | | E(IMPR)=73.162 E(VDW )=40.157 E(CDIH)=65.810 E(NOE )=25.155 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1532.029 E(kin)=807.373 temperature=1006.912 | | Etotal =724.656 grad(E)=56.872 E(BOND)=205.699 E(ANGL)=307.567 | | E(IMPR)=85.584 E(VDW )=42.070 E(CDIH)=57.935 E(NOE )=25.800 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1516.540 E(kin)=752.548 temperature=938.536 | | Etotal =763.992 grad(E)=60.108 E(BOND)=226.920 E(ANGL)=345.941 | | E(IMPR)=78.770 E(VDW )=42.994 E(CDIH)=42.613 E(NOE )=26.753 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1547.612 E(kin)=794.618 temperature=991.004 | | Etotal =752.994 grad(E)=56.540 E(BOND)=217.208 E(ANGL)=338.350 | | E(IMPR)=65.801 E(VDW )=44.716 E(CDIH)=50.442 E(NOE )=36.476 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1577.619 E(kin)=803.996 temperature=1002.700 | | Etotal =773.623 grad(E)=55.157 E(BOND)=204.098 E(ANGL)=357.057 | | E(IMPR)=75.144 E(VDW )=44.078 E(CDIH)=53.082 E(NOE )=40.164 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1627.712 E(kin)=791.802 temperature=987.492 | | Etotal =835.910 grad(E)=57.214 E(BOND)=221.074 E(ANGL)=402.068 | | E(IMPR)=68.236 E(VDW )=42.332 E(CDIH)=60.425 E(NOE )=41.775 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1622.743 E(kin)=840.154 temperature=1047.793 | | Etotal =782.589 grad(E)=57.098 E(BOND)=217.078 E(ANGL)=338.262 | | E(IMPR)=85.049 E(VDW )=42.266 E(CDIH)=64.132 E(NOE )=35.802 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1570.663 E(kin)=801.840 temperature=1000.011 | | Etotal =768.823 grad(E)=58.367 E(BOND)=191.204 E(ANGL)=365.377 | | E(IMPR)=76.017 E(VDW )=42.532 E(CDIH)=71.324 E(NOE )=22.369 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1577.539 E(kin)=819.257 temperature=1021.733 | | Etotal =758.281 grad(E)=57.420 E(BOND)=230.835 E(ANGL)=305.630 | | E(IMPR)=97.983 E(VDW )=44.975 E(CDIH)=60.239 E(NOE )=18.619 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1562.788 E(kin)=806.319 temperature=1005.596 | | Etotal =756.469 grad(E)=57.758 E(BOND)=211.732 E(ANGL)=319.423 | | E(IMPR)=92.284 E(VDW )=47.551 E(CDIH)=62.512 E(NOE )=22.967 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1566.589 E(kin)=770.950 temperature=961.486 | | Etotal =795.639 grad(E)=57.703 E(BOND)=201.266 E(ANGL)=358.515 | | E(IMPR)=95.326 E(VDW )=53.084 E(CDIH)=61.688 E(NOE )=25.759 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1634.663 E(kin)=781.489 temperature=974.630 | | Etotal =853.174 grad(E)=57.844 E(BOND)=224.808 E(ANGL)=365.232 | | E(IMPR)=85.575 E(VDW )=54.334 E(CDIH)=96.428 E(NOE )=26.797 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1621.089 E(kin)=820.558 temperature=1023.355 | | Etotal =800.530 grad(E)=60.298 E(BOND)=217.421 E(ANGL)=338.984 | | E(IMPR)=97.782 E(VDW )=51.531 E(CDIH)=73.038 E(NOE )=21.775 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1628.746 E(kin)=820.421 temperature=1023.184 | | Etotal =808.324 grad(E)=56.671 E(BOND)=205.278 E(ANGL)=372.078 | | E(IMPR)=95.448 E(VDW )=49.597 E(CDIH)=61.639 E(NOE )=24.284 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1638.688 E(kin)=821.641 temperature=1024.706 | | Etotal =817.046 grad(E)=58.362 E(BOND)=221.843 E(ANGL)=367.449 | | E(IMPR)=104.367 E(VDW )=49.448 E(CDIH)=50.605 E(NOE )=23.335 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1649.142 E(kin)=820.088 temperature=1022.769 | | Etotal =829.054 grad(E)=58.468 E(BOND)=235.040 E(ANGL)=376.531 | | E(IMPR)=74.562 E(VDW )=46.923 E(CDIH)=52.078 E(NOE )=43.920 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1647.876 E(kin)=770.093 temperature=960.417 | | Etotal =877.783 grad(E)=61.550 E(BOND)=222.719 E(ANGL)=421.250 | | E(IMPR)=99.364 E(VDW )=45.119 E(CDIH)=57.314 E(NOE )=32.017 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1637.359 E(kin)=815.125 temperature=1016.579 | | Etotal =822.234 grad(E)=59.772 E(BOND)=243.504 E(ANGL)=378.830 | | E(IMPR)=64.781 E(VDW )=44.753 E(CDIH)=54.766 E(NOE )=35.600 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1578.583 E(kin)=770.331 temperature=960.714 | | Etotal =808.252 grad(E)=59.594 E(BOND)=223.431 E(ANGL)=386.960 | | E(IMPR)=74.000 E(VDW )=46.338 E(CDIH)=56.803 E(NOE )=20.720 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1588.762 E(kin)=816.064 temperature=1017.750 | | Etotal =772.698 grad(E)=56.951 E(BOND)=205.308 E(ANGL)=352.608 | | E(IMPR)=81.870 E(VDW )=48.828 E(CDIH)=64.759 E(NOE )=19.326 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1579.951 E(kin)=809.663 temperature=1009.767 | | Etotal =770.288 grad(E)=58.680 E(BOND)=203.932 E(ANGL)=347.594 | | E(IMPR)=75.503 E(VDW )=49.137 E(CDIH)=68.775 E(NOE )=25.347 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1606.436 E(kin)=798.860 temperature=996.294 | | Etotal =807.576 grad(E)=60.855 E(BOND)=231.923 E(ANGL)=378.453 | | E(IMPR)=71.621 E(VDW )=47.612 E(CDIH)=68.600 E(NOE )=9.367 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1590.013 E(kin)=790.546 temperature=985.925 | | Etotal =799.467 grad(E)=58.616 E(BOND)=223.979 E(ANGL)=360.557 | | E(IMPR)=87.384 E(VDW )=44.284 E(CDIH)=65.035 E(NOE )=18.228 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1579.179 E(kin)=780.815 temperature=973.790 | | Etotal =798.363 grad(E)=61.406 E(BOND)=231.432 E(ANGL)=361.106 | | E(IMPR)=92.942 E(VDW )=40.228 E(CDIH)=54.373 E(NOE )=18.283 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1578.367 E(kin)=797.447 temperature=994.532 | | Etotal =780.920 grad(E)=58.636 E(BOND)=220.878 E(ANGL)=367.253 | | E(IMPR)=87.546 E(VDW )=36.930 E(CDIH)=56.025 E(NOE )=12.288 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1557.202 E(kin)=784.942 temperature=978.937 | | Etotal =772.260 grad(E)=58.486 E(BOND)=206.902 E(ANGL)=354.720 | | E(IMPR)=110.435 E(VDW )=29.486 E(CDIH)=48.686 E(NOE )=22.031 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1534.512 E(kin)=825.298 temperature=1029.266 | | Etotal =709.214 grad(E)=57.860 E(BOND)=189.984 E(ANGL)=335.078 | | E(IMPR)=91.073 E(VDW )=26.883 E(CDIH)=50.520 E(NOE )=15.676 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1543.953 E(kin)=795.028 temperature=991.516 | | Etotal =748.924 grad(E)=58.639 E(BOND)=204.902 E(ANGL)=380.643 | | E(IMPR)=73.332 E(VDW )=25.333 E(CDIH)=49.174 E(NOE )=15.540 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1586.002 E(kin)=823.207 temperature=1026.658 | | Etotal =762.794 grad(E)=60.448 E(BOND)=227.791 E(ANGL)=366.179 | | E(IMPR)=80.049 E(VDW )=24.279 E(CDIH)=48.134 E(NOE )=16.363 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1560.858 E(kin)=816.606 temperature=1018.426 | | Etotal =744.252 grad(E)=59.191 E(BOND)=227.468 E(ANGL)=343.290 | | E(IMPR)=81.512 E(VDW )=21.366 E(CDIH)=42.877 E(NOE )=27.740 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1543.125 E(kin)=811.859 temperature=1012.505 | | Etotal =731.266 grad(E)=61.995 E(BOND)=244.737 E(ANGL)=336.890 | | E(IMPR)=62.777 E(VDW )=21.654 E(CDIH)=44.986 E(NOE )=20.221 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1569.299 E(kin)=832.028 temperature=1037.660 | | Etotal =737.271 grad(E)=60.689 E(BOND)=237.982 E(ANGL)=333.828 | | E(IMPR)=59.426 E(VDW )=20.559 E(CDIH)=45.425 E(NOE )=40.052 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1569.451 E(kin)=787.360 temperature=981.951 | | Etotal =782.091 grad(E)=62.537 E(BOND)=255.780 E(ANGL)=347.188 | | E(IMPR)=92.789 E(VDW )=18.651 E(CDIH)=42.329 E(NOE )=25.354 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1531.535 E(kin)=788.732 temperature=983.663 | | Etotal =742.803 grad(E)=61.904 E(BOND)=212.857 E(ANGL)=359.906 | | E(IMPR)=77.749 E(VDW )=18.402 E(CDIH)=47.825 E(NOE )=26.065 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1486.189 E(kin)=820.793 temperature=1023.647 | | Etotal =665.396 grad(E)=56.905 E(BOND)=207.999 E(ANGL)=324.073 | | E(IMPR)=57.550 E(VDW )=16.702 E(CDIH)=37.717 E(NOE )=21.356 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1544.374 E(kin)=817.969 temperature=1020.126 | | Etotal =726.405 grad(E)=59.696 E(BOND)=248.730 E(ANGL)=331.343 | | E(IMPR)=64.932 E(VDW )=16.423 E(CDIH)=44.451 E(NOE )=20.527 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1522.778 E(kin)=783.723 temperature=977.416 | | Etotal =739.055 grad(E)=62.144 E(BOND)=241.041 E(ANGL)=354.244 | | E(IMPR)=72.653 E(VDW )=17.104 E(CDIH)=37.060 E(NOE )=16.954 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1508.928 E(kin)=799.815 temperature=997.485 | | Etotal =709.112 grad(E)=58.125 E(BOND)=193.889 E(ANGL)=369.671 | | E(IMPR)=74.805 E(VDW )=19.677 E(CDIH)=33.477 E(NOE )=17.593 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1499.478 E(kin)=808.959 temperature=1008.889 | | Etotal =690.519 grad(E)=59.110 E(BOND)=226.744 E(ANGL)=324.576 | | E(IMPR)=75.495 E(VDW )=20.757 E(CDIH)=29.645 E(NOE )=13.302 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1532.672 E(kin)=766.193 temperature=955.554 | | Etotal =766.479 grad(E)=61.047 E(BOND)=249.472 E(ANGL)=366.768 | | E(IMPR)=75.657 E(VDW )=20.178 E(CDIH)=33.386 E(NOE )=21.018 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1500.210 E(kin)=766.802 temperature=956.313 | | Etotal =733.408 grad(E)=61.486 E(BOND)=236.604 E(ANGL)=350.277 | | E(IMPR)=77.288 E(VDW )=18.687 E(CDIH)=36.210 E(NOE )=14.341 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1486.271 E(kin)=848.154 temperature=1057.771 | | Etotal =638.117 grad(E)=57.262 E(BOND)=196.705 E(ANGL)=283.357 | | E(IMPR)=90.416 E(VDW )=17.768 E(CDIH)=40.549 E(NOE )=9.322 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1536.396 E(kin)=767.640 temperature=957.359 | | Etotal =768.756 grad(E)=61.282 E(BOND)=215.260 E(ANGL)=369.952 | | E(IMPR)=103.533 E(VDW )=17.478 E(CDIH)=43.617 E(NOE )=18.916 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1541.426 E(kin)=802.677 temperature=1001.054 | | Etotal =738.749 grad(E)=60.489 E(BOND)=245.808 E(ANGL)=339.069 | | E(IMPR)=74.483 E(VDW )=16.688 E(CDIH)=47.829 E(NOE )=14.872 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1510.741 E(kin)=828.996 temperature=1033.878 | | Etotal =681.744 grad(E)=58.650 E(BOND)=224.592 E(ANGL)=312.724 | | E(IMPR)=78.760 E(VDW )=16.131 E(CDIH)=32.987 E(NOE )=16.550 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1485.715 E(kin)=794.352 temperature=990.672 | | Etotal =691.363 grad(E)=59.381 E(BOND)=206.362 E(ANGL)=330.230 | | E(IMPR)=79.030 E(VDW )=15.791 E(CDIH)=30.769 E(NOE )=29.181 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1541.536 E(kin)=815.032 temperature=1016.463 | | Etotal =726.503 grad(E)=59.405 E(BOND)=229.662 E(ANGL)=333.318 | | E(IMPR)=63.498 E(VDW )=16.140 E(CDIH)=34.328 E(NOE )=49.557 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1483.913 E(kin)=802.717 temperature=1001.104 | | Etotal =681.196 grad(E)=59.115 E(BOND)=220.877 E(ANGL)=309.196 | | E(IMPR)=73.646 E(VDW )=16.003 E(CDIH)=40.236 E(NOE )=21.238 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1530.986 E(kin)=802.608 temperature=1000.968 | | Etotal =728.379 grad(E)=59.321 E(BOND)=213.196 E(ANGL)=329.145 | | E(IMPR)=77.455 E(VDW )=15.334 E(CDIH)=58.831 E(NOE )=34.417 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1565.529 E(kin)=831.606 temperature=1037.134 | | Etotal =733.922 grad(E)=59.815 E(BOND)=207.048 E(ANGL)=355.820 | | E(IMPR)=95.251 E(VDW )=15.582 E(CDIH)=44.510 E(NOE )=15.712 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1535.209 E(kin)=795.990 temperature=992.715 | | Etotal =739.219 grad(E)=61.235 E(BOND)=235.926 E(ANGL)=348.854 | | E(IMPR)=73.133 E(VDW )=15.342 E(CDIH)=29.263 E(NOE )=36.701 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1551.186 E(kin)=845.025 temperature=1053.869 | | Etotal =706.160 grad(E)=56.827 E(BOND)=207.467 E(ANGL)=310.889 | | E(IMPR)=98.052 E(VDW )=17.943 E(CDIH)=42.101 E(NOE )=29.709 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1556.250 E(kin)=825.448 temperature=1029.453 | | Etotal =730.802 grad(E)=58.520 E(BOND)=209.696 E(ANGL)=341.964 | | E(IMPR)=84.449 E(VDW )=19.297 E(CDIH)=49.712 E(NOE )=25.683 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1580.213 E(kin)=775.458 temperature=967.109 | | Etotal =804.755 grad(E)=61.649 E(BOND)=223.918 E(ANGL)=389.096 | | E(IMPR)=103.617 E(VDW )=20.153 E(CDIH)=50.187 E(NOE )=17.784 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1593.554 E(kin)=773.089 temperature=964.153 | | Etotal =820.465 grad(E)=63.682 E(BOND)=257.834 E(ANGL)=355.703 | | E(IMPR)=119.875 E(VDW )=20.717 E(CDIH)=39.277 E(NOE )=27.058 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1588.548 E(kin)=788.542 temperature=983.426 | | Etotal =800.006 grad(E)=61.438 E(BOND)=238.022 E(ANGL)=393.583 | | E(IMPR)=70.666 E(VDW )=21.072 E(CDIH)=54.316 E(NOE )=22.347 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1595.708 E(kin)=788.842 temperature=983.800 | | Etotal =806.866 grad(E)=60.599 E(BOND)=238.132 E(ANGL)=375.462 | | E(IMPR)=72.073 E(VDW )=19.955 E(CDIH)=74.051 E(NOE )=27.194 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1608.276 E(kin)=818.693 temperature=1021.029 | | Etotal =789.583 grad(E)=62.823 E(BOND)=263.849 E(ANGL)=359.720 | | E(IMPR)=70.373 E(VDW )=17.546 E(CDIH)=51.107 E(NOE )=26.988 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1563.977 E(kin)=736.266 temperature=918.231 | | Etotal =827.711 grad(E)=62.150 E(BOND)=259.443 E(ANGL)=395.501 | | E(IMPR)=99.646 E(VDW )=19.774 E(CDIH)=33.185 E(NOE )=20.163 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1524.727 E(kin)=793.053 temperature=989.052 | | Etotal =731.675 grad(E)=62.105 E(BOND)=266.139 E(ANGL)=323.240 | | E(IMPR)=58.326 E(VDW )=20.670 E(CDIH)=28.149 E(NOE )=35.151 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1522.148 E(kin)=836.813 temperature=1043.627 | | Etotal =685.335 grad(E)=58.617 E(BOND)=208.995 E(ANGL)=323.071 | | E(IMPR)=91.132 E(VDW )=20.906 E(CDIH)=29.257 E(NOE )=11.975 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1594.488 E(kin)=807.089 temperature=1006.557 | | Etotal =787.399 grad(E)=62.249 E(BOND)=227.014 E(ANGL)=375.921 | | E(IMPR)=94.724 E(VDW )=21.229 E(CDIH)=43.276 E(NOE )=25.235 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1565.518 E(kin)=800.363 temperature=998.169 | | Etotal =765.155 grad(E)=60.434 E(BOND)=237.736 E(ANGL)=349.691 | | E(IMPR)=75.754 E(VDW )=21.089 E(CDIH)=48.232 E(NOE )=32.652 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1568.081 E(kin)=801.084 temperature=999.068 | | Etotal =766.997 grad(E)=60.521 E(BOND)=251.454 E(ANGL)=348.024 | | E(IMPR)=80.447 E(VDW )=22.721 E(CDIH)=33.843 E(NOE )=30.508 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1520.364 E(kin)=790.783 temperature=986.221 | | Etotal =729.581 grad(E)=61.158 E(BOND)=233.737 E(ANGL)=349.586 | | E(IMPR)=77.234 E(VDW )=21.447 E(CDIH)=26.557 E(NOE )=21.020 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1559.146 E(kin)=812.204 temperature=1012.936 | | Etotal =746.942 grad(E)=61.950 E(BOND)=257.538 E(ANGL)=368.620 | | E(IMPR)=64.458 E(VDW )=18.804 E(CDIH)=26.499 E(NOE )=11.024 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1539.154 E(kin)=812.036 temperature=1012.727 | | Etotal =727.118 grad(E)=60.240 E(BOND)=235.416 E(ANGL)=334.724 | | E(IMPR)=85.904 E(VDW )=17.274 E(CDIH)=37.627 E(NOE )=16.172 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1525.393 E(kin)=823.483 temperature=1027.003 | | Etotal =701.909 grad(E)=58.702 E(BOND)=247.644 E(ANGL)=307.453 | | E(IMPR)=80.186 E(VDW )=16.307 E(CDIH)=38.133 E(NOE )=12.188 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1535.727 E(kin)=789.989 temperature=985.231 | | Etotal =745.737 grad(E)=61.507 E(BOND)=243.144 E(ANGL)=343.615 | | E(IMPR)=82.365 E(VDW )=16.015 E(CDIH)=36.238 E(NOE )=24.360 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1568.492 E(kin)=741.928 temperature=925.292 | | Etotal =826.564 grad(E)=66.068 E(BOND)=246.197 E(ANGL)=400.309 | | E(IMPR)=101.440 E(VDW )=15.533 E(CDIH)=41.673 E(NOE )=21.413 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1560.846 E(kin)=788.195 temperature=982.993 | | Etotal =772.651 grad(E)=61.236 E(BOND)=236.435 E(ANGL)=361.250 | | E(IMPR)=92.681 E(VDW )=16.075 E(CDIH)=33.291 E(NOE )=32.919 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1575.066 E(kin)=793.461 temperature=989.561 | | Etotal =781.604 grad(E)=62.802 E(BOND)=232.212 E(ANGL)=405.852 | | E(IMPR)=71.906 E(VDW )=17.086 E(CDIH)=30.429 E(NOE )=24.119 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1587.037 E(kin)=767.510 temperature=957.196 | | Etotal =819.527 grad(E)=65.041 E(BOND)=263.556 E(ANGL)=376.262 | | E(IMPR)=98.763 E(VDW )=16.566 E(CDIH)=40.699 E(NOE )=23.682 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1574.856 E(kin)=758.696 temperature=946.204 | | Etotal =816.159 grad(E)=65.551 E(BOND)=292.185 E(ANGL)=358.977 | | E(IMPR)=94.996 E(VDW )=17.118 E(CDIH)=42.135 E(NOE )=10.748 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1566.963 E(kin)=829.583 temperature=1034.610 | | Etotal =737.380 grad(E)=60.545 E(BOND)=231.876 E(ANGL)=353.009 | | E(IMPR)=86.825 E(VDW )=15.039 E(CDIH)=39.743 E(NOE )=10.886 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1541.345 E(kin)=778.126 temperature=970.436 | | Etotal =763.220 grad(E)=62.115 E(BOND)=236.233 E(ANGL)=360.600 | | E(IMPR)=84.243 E(VDW )=14.880 E(CDIH)=41.287 E(NOE )=25.976 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1552.972 E(kin)=819.563 temperature=1022.113 | | Etotal =733.409 grad(E)=61.662 E(BOND)=258.643 E(ANGL)=323.820 | | E(IMPR)=74.777 E(VDW )=13.630 E(CDIH)=47.538 E(NOE )=15.002 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1559.659 E(kin)=811.786 temperature=1012.414 | | Etotal =747.873 grad(E)=61.743 E(BOND)=268.293 E(ANGL)=336.636 | | E(IMPR)=72.580 E(VDW )=14.564 E(CDIH)=43.501 E(NOE )=12.298 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1533.400 E(kin)=757.569 temperature=944.798 | | Etotal =775.832 grad(E)=63.874 E(BOND)=248.031 E(ANGL)=363.918 | | E(IMPR)=96.529 E(VDW )=14.235 E(CDIH)=44.106 E(NOE )=9.012 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1566.246 E(kin)=805.236 temperature=1004.246 | | Etotal =761.010 grad(E)=61.895 E(BOND)=238.825 E(ANGL)=370.059 | | E(IMPR)=87.084 E(VDW )=14.612 E(CDIH)=41.308 E(NOE )=9.123 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1593.963 E(kin)=771.472 temperature=962.137 | | Etotal =822.491 grad(E)=63.414 E(BOND)=260.861 E(ANGL)=378.212 | | E(IMPR)=95.847 E(VDW )=14.422 E(CDIH)=49.758 E(NOE )=23.391 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1583.219 E(kin)=839.447 temperature=1046.912 | | Etotal =743.771 grad(E)=60.634 E(BOND)=217.378 E(ANGL)=374.293 | | E(IMPR)=83.841 E(VDW )=12.197 E(CDIH)=39.832 E(NOE )=16.231 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1558.797 E(kin)=800.564 temperature=998.419 | | Etotal =758.233 grad(E)=62.287 E(BOND)=267.918 E(ANGL)=357.473 | | E(IMPR)=65.060 E(VDW )=11.842 E(CDIH)=45.114 E(NOE )=10.825 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1559.807 E(kin)=795.410 temperature=991.992 | | Etotal =764.397 grad(E)=64.395 E(BOND)=245.076 E(ANGL)=370.553 | | E(IMPR)=72.694 E(VDW )=13.563 E(CDIH)=45.866 E(NOE )=16.645 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1614.543 E(kin)=839.704 temperature=1047.233 | | Etotal =774.839 grad(E)=64.831 E(BOND)=244.671 E(ANGL)=374.910 | | E(IMPR)=68.324 E(VDW )=15.355 E(CDIH)=52.395 E(NOE )=19.184 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1572.219 E(kin)=824.657 temperature=1028.467 | | Etotal =747.562 grad(E)=63.818 E(BOND)=254.921 E(ANGL)=341.443 | | E(IMPR)=72.752 E(VDW )=15.427 E(CDIH)=50.552 E(NOE )=12.468 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1577.047 E(kin)=826.555 temperature=1030.834 | | Etotal =750.492 grad(E)=61.566 E(BOND)=245.298 E(ANGL)=324.442 | | E(IMPR)=74.339 E(VDW )=15.534 E(CDIH)=54.168 E(NOE )=36.711 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1601.388 E(kin)=803.839 temperature=1002.504 | | Etotal =797.549 grad(E)=63.687 E(BOND)=257.143 E(ANGL)=361.051 | | E(IMPR)=94.890 E(VDW )=16.360 E(CDIH)=52.005 E(NOE )=16.099 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1596.584 E(kin)=812.069 temperature=1012.768 | | Etotal =784.515 grad(E)=64.346 E(BOND)=234.978 E(ANGL)=389.998 | | E(IMPR)=75.528 E(VDW )=15.801 E(CDIH)=51.854 E(NOE )=16.355 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1579.395 E(kin)=763.681 temperature=952.421 | | Etotal =815.714 grad(E)=67.067 E(BOND)=274.555 E(ANGL)=367.840 | | E(IMPR)=94.784 E(VDW )=15.923 E(CDIH)=47.939 E(NOE )=14.673 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1564.645 E(kin)=840.554 temperature=1048.293 | | Etotal =724.091 grad(E)=60.388 E(BOND)=208.854 E(ANGL)=346.746 | | E(IMPR)=91.906 E(VDW )=14.908 E(CDIH)=41.938 E(NOE )=19.739 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1554.207 E(kin)=816.692 temperature=1018.534 | | Etotal =737.515 grad(E)=61.597 E(BOND)=240.489 E(ANGL)=347.969 | | E(IMPR)=79.375 E(VDW )=13.967 E(CDIH)=39.709 E(NOE )=16.007 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1558.718 E(kin)=817.543 temperature=1019.595 | | Etotal =741.175 grad(E)=61.745 E(BOND)=261.500 E(ANGL)=325.546 | | E(IMPR)=70.705 E(VDW )=14.271 E(CDIH)=48.471 E(NOE )=20.683 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1550.725 E(kin)=753.451 temperature=939.663 | | Etotal =797.274 grad(E)=67.771 E(BOND)=270.724 E(ANGL)=365.028 | | E(IMPR)=78.702 E(VDW )=18.059 E(CDIH)=44.457 E(NOE )=20.304 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1568.155 E(kin)=782.762 temperature=976.218 | | Etotal =785.392 grad(E)=67.903 E(BOND)=264.004 E(ANGL)=376.693 | | E(IMPR)=79.939 E(VDW )=19.322 E(CDIH)=33.286 E(NOE )=12.149 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1568.337 E(kin)=786.503 temperature=980.883 | | Etotal =781.835 grad(E)=64.293 E(BOND)=276.419 E(ANGL)=358.623 | | E(IMPR)=66.233 E(VDW )=19.882 E(CDIH)=46.814 E(NOE )=13.864 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1576.285 E(kin)=777.450 temperature=969.593 | | Etotal =798.835 grad(E)=64.927 E(BOND)=253.438 E(ANGL)=389.252 | | E(IMPR)=67.329 E(VDW )=20.098 E(CDIH)=44.910 E(NOE )=23.807 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1555.586 E(kin)=829.144 temperature=1034.063 | | Etotal =726.442 grad(E)=63.419 E(BOND)=251.835 E(ANGL)=334.576 | | E(IMPR)=65.977 E(VDW )=19.513 E(CDIH)=33.892 E(NOE )=20.648 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1544.886 E(kin)=792.398 temperature=988.234 | | Etotal =752.488 grad(E)=63.388 E(BOND)=221.375 E(ANGL)=385.071 | | E(IMPR)=77.257 E(VDW )=18.873 E(CDIH)=29.526 E(NOE )=20.385 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1591.514 E(kin)=753.489 temperature=939.710 | | Etotal =838.025 grad(E)=67.033 E(BOND)=297.345 E(ANGL)=375.095 | | E(IMPR)=80.090 E(VDW )=20.693 E(CDIH)=27.235 E(NOE )=37.568 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1583.357 E(kin)=809.787 temperature=1009.922 | | Etotal =773.570 grad(E)=65.929 E(BOND)=278.880 E(ANGL)=347.955 | | E(IMPR)=72.897 E(VDW )=19.594 E(CDIH)=31.926 E(NOE )=22.318 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1588.216 E(kin)=784.352 temperature=978.200 | | Etotal =803.864 grad(E)=63.983 E(BOND)=248.318 E(ANGL)=387.350 | | E(IMPR)=77.342 E(VDW )=20.112 E(CDIH)=44.755 E(NOE )=25.987 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1581.029 E(kin)=791.995 temperature=987.732 | | Etotal =789.034 grad(E)=62.456 E(BOND)=261.125 E(ANGL)=378.097 | | E(IMPR)=83.931 E(VDW )=20.031 E(CDIH)=35.445 E(NOE )=10.405 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1566.874 E(kin)=805.613 temperature=1004.715 | | Etotal =761.262 grad(E)=63.404 E(BOND)=248.169 E(ANGL)=354.676 | | E(IMPR)=78.190 E(VDW )=18.852 E(CDIH)=36.303 E(NOE )=25.072 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1562.395 E(kin)=784.049 temperature=977.823 | | Etotal =778.345 grad(E)=64.819 E(BOND)=272.479 E(ANGL)=373.857 | | E(IMPR)=72.659 E(VDW )=16.289 E(CDIH)=26.187 E(NOE )=16.873 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1567.858 E(kin)=808.476 temperature=1008.286 | | Etotal =759.382 grad(E)=65.191 E(BOND)=294.270 E(ANGL)=338.514 | | E(IMPR)=73.928 E(VDW )=15.855 E(CDIH)=25.430 E(NOE )=11.385 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1557.279 E(kin)=794.150 temperature=990.420 | | Etotal =763.129 grad(E)=64.686 E(BOND)=242.881 E(ANGL)=370.127 | | E(IMPR)=77.806 E(VDW )=16.000 E(CDIH)=25.277 E(NOE )=31.038 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1551.748 E(kin)=793.872 temperature=990.073 | | Etotal =757.876 grad(E)=61.135 E(BOND)=249.380 E(ANGL)=353.611 | | E(IMPR)=90.591 E(VDW )=15.215 E(CDIH)=28.634 E(NOE )=20.445 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1590.471 E(kin)=784.820 temperature=978.784 | | Etotal =805.650 grad(E)=68.029 E(BOND)=292.344 E(ANGL)=374.395 | | E(IMPR)=74.876 E(VDW )=16.046 E(CDIH)=20.757 E(NOE )=27.234 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1568.073 E(kin)=817.512 temperature=1019.556 | | Etotal =750.561 grad(E)=64.056 E(BOND)=268.077 E(ANGL)=343.625 | | E(IMPR)=73.295 E(VDW )=18.458 E(CDIH)=26.868 E(NOE )=20.238 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1593.573 E(kin)=799.994 temperature=997.709 | | Etotal =793.578 grad(E)=64.261 E(BOND)=248.682 E(ANGL)=384.865 | | E(IMPR)=86.933 E(VDW )=21.634 E(CDIH)=35.078 E(NOE )=16.387 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1610.647 E(kin)=813.981 temperature=1015.153 | | Etotal =796.665 grad(E)=66.024 E(BOND)=279.458 E(ANGL)=373.920 | | E(IMPR)=68.622 E(VDW )=23.384 E(CDIH)=32.910 E(NOE )=18.372 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1605.822 E(kin)=774.188 temperature=965.524 | | Etotal =831.634 grad(E)=63.755 E(BOND)=263.477 E(ANGL)=420.013 | | E(IMPR)=73.716 E(VDW )=23.173 E(CDIH)=32.659 E(NOE )=18.595 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1613.591 E(kin)=812.178 temperature=1012.904 | | Etotal =801.413 grad(E)=62.329 E(BOND)=264.646 E(ANGL)=368.555 | | E(IMPR)=94.061 E(VDW )=23.003 E(CDIH)=29.344 E(NOE )=21.804 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1608.725 E(kin)=797.276 temperature=994.319 | | Etotal =811.449 grad(E)=64.985 E(BOND)=278.809 E(ANGL)=383.807 | | E(IMPR)=80.997 E(VDW )=23.380 E(CDIH)=24.131 E(NOE )=20.325 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1593.160 E(kin)=802.891 temperature=1001.321 | | Etotal =790.269 grad(E)=62.778 E(BOND)=249.918 E(ANGL)=375.330 | | E(IMPR)=103.381 E(VDW )=26.309 E(CDIH)=20.668 E(NOE )=14.663 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1590.235 E(kin)=813.773 temperature=1014.892 | | Etotal =776.462 grad(E)=64.836 E(BOND)=270.791 E(ANGL)=371.876 | | E(IMPR)=66.297 E(VDW )=26.188 E(CDIH)=30.871 E(NOE )=10.439 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1594.885 E(kin)=801.230 temperature=999.249 | | Etotal =793.655 grad(E)=65.467 E(BOND)=258.188 E(ANGL)=375.467 | | E(IMPR)=75.494 E(VDW )=25.179 E(CDIH)=34.995 E(NOE )=24.332 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1593.828 E(kin)=798.335 temperature=995.640 | | Etotal =795.493 grad(E)=66.585 E(BOND)=247.355 E(ANGL)=404.618 | | E(IMPR)=61.131 E(VDW )=24.897 E(CDIH)=28.551 E(NOE )=28.941 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1568.097 E(kin)=806.626 temperature=1005.980 | | Etotal =761.471 grad(E)=65.533 E(BOND)=253.498 E(ANGL)=365.487 | | E(IMPR)=66.975 E(VDW )=23.794 E(CDIH)=28.606 E(NOE )=23.109 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1587.982 E(kin)=805.411 temperature=1004.464 | | Etotal =782.572 grad(E)=65.569 E(BOND)=254.854 E(ANGL)=372.576 | | E(IMPR)=73.944 E(VDW )=22.790 E(CDIH)=35.878 E(NOE )=22.530 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1588.591 E(kin)=779.350 temperature=971.962 | | Etotal =809.242 grad(E)=65.662 E(BOND)=287.740 E(ANGL)=378.698 | | E(IMPR)=79.134 E(VDW )=21.500 E(CDIH)=29.518 E(NOE )=12.652 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1556.339 E(kin)=815.956 temperature=1017.616 | | Etotal =740.383 grad(E)=65.721 E(BOND)=253.957 E(ANGL)=354.163 | | E(IMPR)=59.717 E(VDW )=19.275 E(CDIH)=27.911 E(NOE )=25.360 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1571.250 E(kin)=828.572 temperature=1033.349 | | Etotal =742.678 grad(E)=63.618 E(BOND)=271.396 E(ANGL)=331.113 | | E(IMPR)=66.861 E(VDW )=17.163 E(CDIH)=38.165 E(NOE )=17.980 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1565.642 E(kin)=749.060 temperature=934.186 | | Etotal =816.582 grad(E)=68.790 E(BOND)=293.749 E(ANGL)=380.761 | | E(IMPR)=75.568 E(VDW )=16.059 E(CDIH)=32.158 E(NOE )=18.287 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1586.267 E(kin)=792.877 temperature=988.832 | | Etotal =793.390 grad(E)=66.662 E(BOND)=285.978 E(ANGL)=364.832 | | E(IMPR)=67.229 E(VDW )=15.390 E(CDIH)=35.401 E(NOE )=24.560 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1594.147 E(kin)=811.985 temperature=1012.663 | | Etotal =782.162 grad(E)=64.263 E(BOND)=277.541 E(ANGL)=347.291 | | E(IMPR)=65.324 E(VDW )=16.022 E(CDIH)=41.486 E(NOE )=34.498 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1605.635 E(kin)=794.966 temperature=991.437 | | Etotal =810.669 grad(E)=67.016 E(BOND)=262.942 E(ANGL)=371.542 | | E(IMPR)=75.991 E(VDW )=16.346 E(CDIH)=46.803 E(NOE )=37.045 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1586.693 E(kin)=799.830 temperature=997.504 | | Etotal =786.862 grad(E)=64.311 E(BOND)=268.269 E(ANGL)=343.977 | | E(IMPR)=87.060 E(VDW )=18.966 E(CDIH)=45.647 E(NOE )=22.944 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1611.532 E(kin)=782.296 temperature=975.636 | | Etotal =829.237 grad(E)=68.523 E(BOND)=272.074 E(ANGL)=388.019 | | E(IMPR)=81.869 E(VDW )=19.198 E(CDIH)=48.791 E(NOE )=19.286 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1584.373 E(kin)=810.361 temperature=1010.637 | | Etotal =774.012 grad(E)=63.583 E(BOND)=245.032 E(ANGL)=350.173 | | E(IMPR)=90.460 E(VDW )=18.970 E(CDIH)=45.586 E(NOE )=23.791 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1622.004 E(kin)=829.279 temperature=1034.231 | | Etotal =792.725 grad(E)=65.575 E(BOND)=274.020 E(ANGL)=340.291 | | E(IMPR)=83.742 E(VDW )=18.111 E(CDIH)=61.323 E(NOE )=15.238 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1620.896 E(kin)=840.926 temperature=1048.756 | | Etotal =779.970 grad(E)=65.057 E(BOND)=256.988 E(ANGL)=338.433 | | E(IMPR)=93.010 E(VDW )=19.535 E(CDIH)=53.833 E(NOE )=18.170 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1607.526 E(kin)=732.706 temperature=913.790 | | Etotal =874.820 grad(E)=70.007 E(BOND)=296.794 E(ANGL)=400.273 | | E(IMPR)=74.495 E(VDW )=20.665 E(CDIH)=54.601 E(NOE )=27.991 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1601.248 E(kin)=819.288 temperature=1021.771 | | Etotal =781.960 grad(E)=62.269 E(BOND)=263.504 E(ANGL)=330.171 | | E(IMPR)=78.804 E(VDW )=21.255 E(CDIH)=59.228 E(NOE )=28.997 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1628.720 E(kin)=773.299 temperature=964.416 | | Etotal =855.421 grad(E)=67.496 E(BOND)=279.888 E(ANGL)=365.558 | | E(IMPR)=115.452 E(VDW )=19.042 E(CDIH)=54.983 E(NOE )=20.499 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1602.578 E(kin)=806.125 temperature=1005.355 | | Etotal =796.452 grad(E)=67.467 E(BOND)=260.633 E(ANGL)=372.600 | | E(IMPR)=73.912 E(VDW )=19.804 E(CDIH)=49.242 E(NOE )=20.261 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1596.335 E(kin)=852.441 temperature=1063.117 | | Etotal =743.894 grad(E)=65.441 E(BOND)=276.329 E(ANGL)=330.660 | | E(IMPR)=66.479 E(VDW )=20.424 E(CDIH)=39.969 E(NOE )=10.034 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1584.983 E(kin)=780.475 temperature=973.365 | | Etotal =804.508 grad(E)=67.371 E(BOND)=306.932 E(ANGL)=361.604 | | E(IMPR)=61.762 E(VDW )=20.654 E(CDIH)=45.819 E(NOE )=7.736 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1594.927 E(kin)=804.723 temperature=1003.606 | | Etotal =790.204 grad(E)=65.509 E(BOND)=270.667 E(ANGL)=372.515 | | E(IMPR)=69.268 E(VDW )=21.474 E(CDIH)=36.060 E(NOE )=20.219 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1573.701 E(kin)=796.627 temperature=993.509 | | Etotal =777.074 grad(E)=67.397 E(BOND)=288.431 E(ANGL)=350.662 | | E(IMPR)=71.025 E(VDW )=21.929 E(CDIH)=25.905 E(NOE )=19.121 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1579.660 E(kin)=790.543 temperature=985.921 | | Etotal =789.117 grad(E)=67.927 E(BOND)=255.920 E(ANGL)=382.359 | | E(IMPR)=92.456 E(VDW )=21.435 E(CDIH)=20.177 E(NOE )=16.771 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1584.218 E(kin)=799.896 temperature=997.586 | | Etotal =784.322 grad(E)=64.771 E(BOND)=254.567 E(ANGL)=364.672 | | E(IMPR)=106.554 E(VDW )=20.618 E(CDIH)=26.401 E(NOE )=11.509 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1546.037 E(kin)=791.000 temperature=986.492 | | Etotal =755.037 grad(E)=64.920 E(BOND)=274.423 E(ANGL)=321.953 | | E(IMPR)=86.842 E(VDW )=23.019 E(CDIH)=30.245 E(NOE )=18.555 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1579.751 E(kin)=830.963 temperature=1036.331 | | Etotal =748.788 grad(E)=65.700 E(BOND)=249.035 E(ANGL)=349.413 | | E(IMPR)=75.746 E(VDW )=24.145 E(CDIH)=27.526 E(NOE )=22.923 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1588.133 E(kin)=797.781 temperature=994.948 | | Etotal =790.352 grad(E)=64.638 E(BOND)=267.913 E(ANGL)=353.561 | | E(IMPR)=90.224 E(VDW )=23.708 E(CDIH)=30.261 E(NOE )=24.686 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1580.176 E(kin)=831.794 temperature=1037.367 | | Etotal =748.382 grad(E)=66.138 E(BOND)=246.971 E(ANGL)=347.721 | | E(IMPR)=77.631 E(VDW )=22.402 E(CDIH)=30.080 E(NOE )=23.577 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1591.022 E(kin)=772.872 temperature=963.883 | | Etotal =818.150 grad(E)=65.842 E(BOND)=282.798 E(ANGL)=383.560 | | E(IMPR)=74.204 E(VDW )=23.655 E(CDIH)=26.349 E(NOE )=27.584 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1587.458 E(kin)=806.459 temperature=1005.771 | | Etotal =780.999 grad(E)=64.633 E(BOND)=252.456 E(ANGL)=393.206 | | E(IMPR)=77.223 E(VDW )=23.970 E(CDIH)=21.039 E(NOE )=13.106 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1562.417 E(kin)=769.056 temperature=959.124 | | Etotal =793.362 grad(E)=65.626 E(BOND)=245.370 E(ANGL)=396.263 | | E(IMPR)=87.630 E(VDW )=23.477 E(CDIH)=20.151 E(NOE )=20.470 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1574.673 E(kin)=778.616 temperature=971.047 | | Etotal =796.057 grad(E)=66.179 E(BOND)=279.076 E(ANGL)=384.314 | | E(IMPR)=76.705 E(VDW )=22.059 E(CDIH)=25.355 E(NOE )=8.548 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1593.500 E(kin)=812.166 temperature=1012.889 | | Etotal =781.334 grad(E)=65.926 E(BOND)=261.938 E(ANGL)=381.998 | | E(IMPR)=74.207 E(VDW )=20.100 E(CDIH)=29.779 E(NOE )=13.313 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1574.328 E(kin)=805.229 temperature=1004.237 | | Etotal =769.099 grad(E)=63.611 E(BOND)=268.594 E(ANGL)=344.435 | | E(IMPR)=80.906 E(VDW )=18.439 E(CDIH)=35.979 E(NOE )=20.746 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1604.299 E(kin)=780.718 temperature=973.668 | | Etotal =823.581 grad(E)=67.392 E(BOND)=305.137 E(ANGL)=354.338 | | E(IMPR)=87.880 E(VDW )=17.826 E(CDIH)=34.709 E(NOE )=23.691 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1577.120 E(kin)=811.873 temperature=1012.523 | | Etotal =765.248 grad(E)=64.902 E(BOND)=272.289 E(ANGL)=342.131 | | E(IMPR)=90.636 E(VDW )=18.785 E(CDIH)=30.123 E(NOE )=11.285 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1553.287 E(kin)=813.669 temperature=1014.763 | | Etotal =739.618 grad(E)=65.436 E(BOND)=239.658 E(ANGL)=360.460 | | E(IMPR)=69.916 E(VDW )=19.292 E(CDIH)=32.528 E(NOE )=17.763 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1586.755 E(kin)=807.094 temperature=1006.563 | | Etotal =779.661 grad(E)=67.026 E(BOND)=278.511 E(ANGL)=343.632 | | E(IMPR)=89.889 E(VDW )=18.462 E(CDIH)=37.643 E(NOE )=11.523 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1572.687 E(kin)=816.234 temperature=1017.962 | | Etotal =756.453 grad(E)=63.990 E(BOND)=239.207 E(ANGL)=376.997 | | E(IMPR)=82.423 E(VDW )=17.501 E(CDIH)=28.309 E(NOE )=12.016 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1589.396 E(kin)=776.514 temperature=968.425 | | Etotal =812.882 grad(E)=68.245 E(BOND)=300.575 E(ANGL)=374.324 | | E(IMPR)=75.913 E(VDW )=14.846 E(CDIH)=34.729 E(NOE )=12.494 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1561.458 E(kin)=805.692 temperature=1004.814 | | Etotal =755.766 grad(E)=63.944 E(BOND)=258.559 E(ANGL)=361.198 | | E(IMPR)=75.279 E(VDW )=15.106 E(CDIH)=29.738 E(NOE )=15.886 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1559.950 E(kin)=777.600 temperature=969.780 | | Etotal =782.350 grad(E)=67.296 E(BOND)=277.788 E(ANGL)=371.901 | | E(IMPR)=80.868 E(VDW )=14.591 E(CDIH)=33.000 E(NOE )=4.203 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1549.614 E(kin)=799.449 temperature=997.029 | | Etotal =750.164 grad(E)=66.472 E(BOND)=272.214 E(ANGL)=340.107 | | E(IMPR)=75.149 E(VDW )=15.350 E(CDIH)=27.627 E(NOE )=19.718 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1556.738 E(kin)=794.552 temperature=990.922 | | Etotal =762.185 grad(E)=65.391 E(BOND)=288.497 E(ANGL)=335.994 | | E(IMPR)=79.947 E(VDW )=14.774 E(CDIH)=19.636 E(NOE )=23.338 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1567.360 E(kin)=775.354 temperature=966.979 | | Etotal =792.005 grad(E)=65.147 E(BOND)=264.956 E(ANGL)=364.136 | | E(IMPR)=93.892 E(VDW )=14.501 E(CDIH)=19.638 E(NOE )=34.882 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1585.861 E(kin)=763.880 temperature=952.669 | | Etotal =821.981 grad(E)=66.694 E(BOND)=263.687 E(ANGL)=398.471 | | E(IMPR)=93.652 E(VDW )=13.523 E(CDIH)=31.509 E(NOE )=21.139 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1602.455 E(kin)=799.366 temperature=996.926 | | Etotal =803.089 grad(E)=66.951 E(BOND)=268.760 E(ANGL)=377.799 | | E(IMPR)=95.127 E(VDW )=14.948 E(CDIH)=35.860 E(NOE )=10.595 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1564.123 E(kin)=806.869 temperature=1006.282 | | Etotal =757.254 grad(E)=62.132 E(BOND)=265.595 E(ANGL)=330.613 | | E(IMPR)=90.517 E(VDW )=16.531 E(CDIH)=27.779 E(NOE )=26.219 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1591.046 E(kin)=763.476 temperature=952.165 | | Etotal =827.570 grad(E)=68.935 E(BOND)=287.249 E(ANGL)=379.199 | | E(IMPR)=90.813 E(VDW )=16.632 E(CDIH)=24.881 E(NOE )=28.796 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1572.925 E(kin)=844.192 temperature=1052.830 | | Etotal =728.733 grad(E)=64.804 E(BOND)=265.639 E(ANGL)=322.245 | | E(IMPR)=79.337 E(VDW )=16.629 E(CDIH)=26.813 E(NOE )=18.071 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1576.744 E(kin)=808.435 temperature=1008.235 | | Etotal =768.309 grad(E)=66.883 E(BOND)=279.606 E(ANGL)=341.447 | | E(IMPR)=86.997 E(VDW )=17.419 E(CDIH)=25.270 E(NOE )=17.570 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1560.376 E(kin)=784.581 temperature=978.486 | | Etotal =775.795 grad(E)=64.464 E(BOND)=252.762 E(ANGL)=386.415 | | E(IMPR)=70.210 E(VDW )=16.957 E(CDIH)=20.021 E(NOE )=29.429 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1559.615 E(kin)=798.423 temperature=995.749 | | Etotal =761.192 grad(E)=67.642 E(BOND)=295.348 E(ANGL)=339.066 | | E(IMPR)=74.731 E(VDW )=17.447 E(CDIH)=20.834 E(NOE )=13.766 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1581.170 E(kin)=795.502 temperature=992.107 | | Etotal =785.667 grad(E)=66.014 E(BOND)=245.714 E(ANGL)=386.735 | | E(IMPR)=89.731 E(VDW )=17.965 E(CDIH)=25.950 E(NOE )=19.572 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1587.266 E(kin)=826.891 temperature=1031.252 | | Etotal =760.375 grad(E)=66.394 E(BOND)=267.433 E(ANGL)=347.331 | | E(IMPR)=76.046 E(VDW )=18.019 E(CDIH)=28.114 E(NOE )=23.432 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1589.926 E(kin)=797.313 temperature=994.365 | | Etotal =792.613 grad(E)=66.597 E(BOND)=300.781 E(ANGL)=341.991 | | E(IMPR)=86.081 E(VDW )=16.817 E(CDIH)=18.588 E(NOE )=28.355 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1579.291 E(kin)=806.638 temperature=1005.995 | | Etotal =772.653 grad(E)=65.594 E(BOND)=274.193 E(ANGL)=360.805 | | E(IMPR)=76.909 E(VDW )=17.340 E(CDIH)=17.597 E(NOE )=25.809 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1578.609 E(kin)=802.081 temperature=1000.311 | | Etotal =776.528 grad(E)=67.549 E(BOND)=271.147 E(ANGL)=358.932 | | E(IMPR)=78.764 E(VDW )=18.693 E(CDIH)=23.235 E(NOE )=25.757 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1582.578 E(kin)=794.004 temperature=990.238 | | Etotal =788.574 grad(E)=69.254 E(BOND)=290.769 E(ANGL)=354.861 | | E(IMPR)=75.128 E(VDW )=16.638 E(CDIH)=25.432 E(NOE )=25.746 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1579.930 E(kin)=801.491 temperature=999.576 | | Etotal =778.439 grad(E)=67.110 E(BOND)=303.537 E(ANGL)=349.232 | | E(IMPR)=66.875 E(VDW )=16.034 E(CDIH)=26.415 E(NOE )=16.346 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1552.618 E(kin)=785.861 temperature=980.082 | | Etotal =766.757 grad(E)=65.941 E(BOND)=282.538 E(ANGL)=348.708 | | E(IMPR)=86.097 E(VDW )=14.842 E(CDIH)=22.316 E(NOE )=12.256 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1563.184 E(kin)=797.550 temperature=994.660 | | Etotal =765.634 grad(E)=66.690 E(BOND)=252.742 E(ANGL)=377.321 | | E(IMPR)=82.935 E(VDW )=14.312 E(CDIH)=23.865 E(NOE )=14.458 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1557.061 E(kin)=802.438 temperature=1000.757 | | Etotal =754.623 grad(E)=64.604 E(BOND)=253.317 E(ANGL)=371.220 | | E(IMPR)=74.696 E(VDW )=14.970 E(CDIH)=26.765 E(NOE )=13.655 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1575.924 E(kin)=797.449 temperature=994.535 | | Etotal =778.475 grad(E)=69.093 E(BOND)=293.317 E(ANGL)=348.221 | | E(IMPR)=84.393 E(VDW )=15.683 E(CDIH)=18.797 E(NOE )=18.064 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1553.677 E(kin)=805.899 temperature=1005.073 | | Etotal =747.778 grad(E)=64.037 E(BOND)=237.138 E(ANGL)=369.436 | | E(IMPR)=80.899 E(VDW )=16.012 E(CDIH)=25.405 E(NOE )=18.886 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1583.774 E(kin)=821.666 temperature=1024.736 | | Etotal =762.109 grad(E)=65.417 E(BOND)=250.291 E(ANGL)=366.608 | | E(IMPR)=83.577 E(VDW )=17.724 E(CDIH)=25.667 E(NOE )=18.242 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1580.213 E(kin)=783.944 temperature=977.691 | | Etotal =796.269 grad(E)=68.325 E(BOND)=291.664 E(ANGL)=341.782 | | E(IMPR)=88.434 E(VDW )=20.987 E(CDIH)=35.750 E(NOE )=17.652 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1597.508 E(kin)=821.098 temperature=1024.027 | | Etotal =776.410 grad(E)=63.474 E(BOND)=220.117 E(ANGL)=394.631 | | E(IMPR)=89.426 E(VDW )=24.262 E(CDIH)=33.761 E(NOE )=14.213 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1588.925 E(kin)=845.461 temperature=1054.412 | | Etotal =743.465 grad(E)=65.132 E(BOND)=259.975 E(ANGL)=299.349 | | E(IMPR)=97.348 E(VDW )=24.295 E(CDIH)=36.931 E(NOE )=25.567 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1588.056 E(kin)=796.217 temperature=992.998 | | Etotal =791.839 grad(E)=69.037 E(BOND)=287.010 E(ANGL)=342.378 | | E(IMPR)=82.523 E(VDW )=23.669 E(CDIH)=32.135 E(NOE )=24.124 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1605.278 E(kin)=821.057 temperature=1023.976 | | Etotal =784.222 grad(E)=67.122 E(BOND)=263.549 E(ANGL)=367.288 | | E(IMPR)=86.675 E(VDW )=20.626 E(CDIH)=28.459 E(NOE )=17.625 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1616.467 E(kin)=770.114 temperature=960.443 | | Etotal =846.353 grad(E)=70.539 E(BOND)=281.133 E(ANGL)=396.442 | | E(IMPR)=91.292 E(VDW )=19.299 E(CDIH)=34.112 E(NOE )=24.075 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1588.379 E(kin)=804.010 temperature=1002.717 | | Etotal =784.369 grad(E)=66.830 E(BOND)=292.805 E(ANGL)=331.985 | | E(IMPR)=88.378 E(VDW )=20.593 E(CDIH)=39.773 E(NOE )=10.836 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1595.289 E(kin)=844.551 temperature=1053.277 | | Etotal =750.738 grad(E)=66.535 E(BOND)=260.787 E(ANGL)=334.727 | | E(IMPR)=85.107 E(VDW )=20.787 E(CDIH)=36.608 E(NOE )=12.724 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1592.786 E(kin)=814.819 temperature=1016.197 | | Etotal =777.967 grad(E)=66.778 E(BOND)=286.159 E(ANGL)=339.775 | | E(IMPR)=86.224 E(VDW )=19.710 E(CDIH)=35.928 E(NOE )=10.171 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1572.341 E(kin)=808.962 temperature=1008.893 | | Etotal =763.379 grad(E)=65.408 E(BOND)=282.929 E(ANGL)=338.553 | | E(IMPR)=73.532 E(VDW )=19.119 E(CDIH)=29.983 E(NOE )=19.263 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1571.378 E(kin)=783.557 temperature=977.209 | | Etotal =787.821 grad(E)=67.260 E(BOND)=249.663 E(ANGL)=387.779 | | E(IMPR)=79.240 E(VDW )=20.622 E(CDIH)=31.395 E(NOE )=19.123 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1596.204 E(kin)=783.990 temperature=977.750 | | Etotal =812.213 grad(E)=69.078 E(BOND)=305.661 E(ANGL)=366.020 | | E(IMPR)=71.568 E(VDW )=20.391 E(CDIH)=30.204 E(NOE )=18.369 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1580.725 E(kin)=828.931 temperature=1033.797 | | Etotal =751.794 grad(E)=64.323 E(BOND)=250.321 E(ANGL)=371.035 | | E(IMPR)=73.515 E(VDW )=19.790 E(CDIH)=23.752 E(NOE )=13.380 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1569.474 E(kin)=857.530 temperature=1069.464 | | Etotal =711.944 grad(E)=64.578 E(BOND)=263.880 E(ANGL)=336.556 | | E(IMPR)=55.205 E(VDW )=17.156 E(CDIH)=25.186 E(NOE )=13.962 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1558.700 E(kin)=807.452 temperature=1007.010 | | Etotal =751.248 grad(E)=65.504 E(BOND)=262.276 E(ANGL)=356.683 | | E(IMPR)=76.613 E(VDW )=15.139 E(CDIH)=25.289 E(NOE )=15.248 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1571.736 E(kin)=769.130 temperature=959.216 | | Etotal =802.607 grad(E)=68.500 E(BOND)=310.827 E(ANGL)=356.736 | | E(IMPR)=83.051 E(VDW )=14.323 E(CDIH)=20.480 E(NOE )=17.190 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1595.481 E(kin)=810.069 temperature=1010.273 | | Etotal =785.412 grad(E)=65.837 E(BOND)=250.152 E(ANGL)=394.304 | | E(IMPR)=85.274 E(VDW )=15.664 E(CDIH)=29.936 E(NOE )=10.082 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1596.811 E(kin)=779.463 temperature=972.103 | | Etotal =817.348 grad(E)=65.104 E(BOND)=264.095 E(ANGL)=375.176 | | E(IMPR)=108.992 E(VDW )=18.456 E(CDIH)=34.405 E(NOE )=16.224 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1574.798 E(kin)=822.625 temperature=1025.933 | | Etotal =752.173 grad(E)=66.557 E(BOND)=254.496 E(ANGL)=350.269 | | E(IMPR)=79.245 E(VDW )=17.997 E(CDIH)=31.557 E(NOE )=18.608 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1584.378 E(kin)=757.949 temperature=945.272 | | Etotal =826.430 grad(E)=64.868 E(BOND)=289.381 E(ANGL)=378.791 | | E(IMPR)=86.195 E(VDW )=18.848 E(CDIH)=30.860 E(NOE )=22.353 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1576.727 E(kin)=790.356 temperature=985.689 | | Etotal =786.370 grad(E)=65.081 E(BOND)=294.996 E(ANGL)=362.456 | | E(IMPR)=64.375 E(VDW )=20.240 E(CDIH)=28.796 E(NOE )=15.507 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1603.748 E(kin)=825.138 temperature=1029.066 | | Etotal =778.610 grad(E)=67.254 E(BOND)=289.608 E(ANGL)=357.809 | | E(IMPR)=76.724 E(VDW )=18.998 E(CDIH)=21.636 E(NOE )=13.835 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1563.378 E(kin)=782.243 temperature=975.571 | | Etotal =781.135 grad(E)=67.498 E(BOND)=282.432 E(ANGL)=364.205 | | E(IMPR)=77.042 E(VDW )=18.473 E(CDIH)=26.695 E(NOE )=12.287 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1572.264 E(kin)=814.736 temperature=1016.094 | | Etotal =757.527 grad(E)=64.657 E(BOND)=260.061 E(ANGL)=343.952 | | E(IMPR)=88.924 E(VDW )=19.805 E(CDIH)=36.357 E(NOE )=8.428 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1591.205 E(kin)=788.288 temperature=983.109 | | Etotal =802.917 grad(E)=66.837 E(BOND)=267.114 E(ANGL)=394.679 | | E(IMPR)=76.217 E(VDW )=19.226 E(CDIH)=36.211 E(NOE )=9.469 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1595.596 E(kin)=779.593 temperature=972.265 | | Etotal =816.003 grad(E)=66.572 E(BOND)=290.724 E(ANGL)=382.692 | | E(IMPR)=80.470 E(VDW )=18.643 E(CDIH)=32.941 E(NOE )=10.533 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1574.677 E(kin)=816.622 temperature=1018.446 | | Etotal =758.055 grad(E)=63.347 E(BOND)=232.054 E(ANGL)=393.487 | | E(IMPR)=69.223 E(VDW )=19.108 E(CDIH)=34.126 E(NOE )=10.058 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1570.251 E(kin)=808.409 temperature=1008.203 | | Etotal =761.842 grad(E)=66.166 E(BOND)=285.412 E(ANGL)=338.810 | | E(IMPR)=73.870 E(VDW )=18.920 E(CDIH)=31.400 E(NOE )=13.429 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1588.945 E(kin)=827.556 temperature=1032.082 | | Etotal =761.389 grad(E)=65.404 E(BOND)=272.234 E(ANGL)=350.846 | | E(IMPR)=74.102 E(VDW )=19.107 E(CDIH)=38.686 E(NOE )=6.415 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1585.862 E(kin)=801.963 temperature=1000.164 | | Etotal =783.900 grad(E)=67.233 E(BOND)=268.125 E(ANGL)=369.710 | | E(IMPR)=90.183 E(VDW )=17.969 E(CDIH)=28.966 E(NOE )=8.947 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1577.031 E(kin)=824.024 temperature=1027.677 | | Etotal =753.007 grad(E)=64.492 E(BOND)=262.081 E(ANGL)=359.578 | | E(IMPR)=67.877 E(VDW )=17.758 E(CDIH)=28.650 E(NOE )=17.062 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1559.956 E(kin)=790.951 temperature=986.430 | | Etotal =769.005 grad(E)=66.957 E(BOND)=277.605 E(ANGL)=349.851 | | E(IMPR)=79.996 E(VDW )=17.978 E(CDIH)=24.559 E(NOE )=19.017 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1556.100 E(kin)=794.738 temperature=991.154 | | Etotal =761.362 grad(E)=64.185 E(BOND)=282.357 E(ANGL)=340.520 | | E(IMPR)=84.231 E(VDW )=17.988 E(CDIH)=26.383 E(NOE )=9.883 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1573.842 E(kin)=809.564 temperature=1009.643 | | Etotal =764.278 grad(E)=66.063 E(BOND)=267.577 E(ANGL)=372.515 | | E(IMPR)=68.725 E(VDW )=18.732 E(CDIH)=24.662 E(NOE )=12.067 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1563.663 E(kin)=798.370 temperature=995.683 | | Etotal =765.292 grad(E)=64.980 E(BOND)=300.737 E(ANGL)=342.709 | | E(IMPR)=56.658 E(VDW )=19.630 E(CDIH)=30.254 E(NOE )=15.306 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1603.424 E(kin)=831.811 temperature=1037.389 | | Etotal =771.613 grad(E)=62.907 E(BOND)=237.626 E(ANGL)=361.695 | | E(IMPR)=87.838 E(VDW )=20.521 E(CDIH)=39.902 E(NOE )=24.032 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1579.450 E(kin)=838.064 temperature=1045.187 | | Etotal =741.386 grad(E)=61.639 E(BOND)=267.372 E(ANGL)=335.328 | | E(IMPR)=76.607 E(VDW )=20.446 E(CDIH)=29.317 E(NOE )=12.316 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1579.174 E(kin)=791.174 temperature=986.709 | | Etotal =788.000 grad(E)=66.393 E(BOND)=270.929 E(ANGL)=373.932 | | E(IMPR)=88.994 E(VDW )=16.722 E(CDIH)=19.467 E(NOE )=17.957 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1583.043 E(kin)=791.007 temperature=986.500 | | Etotal =792.036 grad(E)=68.699 E(BOND)=299.227 E(ANGL)=368.751 | | E(IMPR)=73.710 E(VDW )=14.197 E(CDIH)=26.612 E(NOE )=9.540 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1588.046 E(kin)=798.748 temperature=996.154 | | Etotal =789.298 grad(E)=67.504 E(BOND)=280.729 E(ANGL)=374.705 | | E(IMPR)=81.288 E(VDW )=13.541 E(CDIH)=28.289 E(NOE )=10.747 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1560.960 E(kin)=803.719 temperature=1002.354 | | Etotal =757.241 grad(E)=66.082 E(BOND)=287.715 E(ANGL)=335.147 | | E(IMPR)=77.544 E(VDW )=13.271 E(CDIH)=30.184 E(NOE )=13.380 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1574.706 E(kin)=790.667 temperature=986.076 | | Etotal =784.039 grad(E)=67.573 E(BOND)=259.847 E(ANGL)=389.319 | | E(IMPR)=72.081 E(VDW )=13.705 E(CDIH)=29.056 E(NOE )=20.032 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1557.212 E(kin)=763.774 temperature=952.537 | | Etotal =793.438 grad(E)=67.465 E(BOND)=296.133 E(ANGL)=369.456 | | E(IMPR)=64.977 E(VDW )=12.831 E(CDIH)=27.273 E(NOE )=22.767 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1533.875 E(kin)=805.771 temperature=1004.913 | | Etotal =728.104 grad(E)=63.065 E(BOND)=224.866 E(ANGL)=373.362 | | E(IMPR)=65.549 E(VDW )=13.507 E(CDIH)=32.432 E(NOE )=18.387 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1570.529 E(kin)=795.894 temperature=992.595 | | Etotal =774.635 grad(E)=64.125 E(BOND)=249.950 E(ANGL)=391.343 | | E(IMPR)=71.596 E(VDW )=13.787 E(CDIH)=27.561 E(NOE )=20.397 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1570.687 E(kin)=784.291 temperature=978.125 | | Etotal =786.396 grad(E)=66.124 E(BOND)=259.779 E(ANGL)=388.720 | | E(IMPR)=81.343 E(VDW )=13.949 E(CDIH)=24.475 E(NOE )=18.129 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1562.829 E(kin)=791.293 temperature=986.857 | | Etotal =771.536 grad(E)=66.037 E(BOND)=267.943 E(ANGL)=366.042 | | E(IMPR)=76.428 E(VDW )=15.035 E(CDIH)=26.598 E(NOE )=19.490 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1587.034 E(kin)=814.328 temperature=1015.584 | | Etotal =772.706 grad(E)=64.533 E(BOND)=261.976 E(ANGL)=348.278 | | E(IMPR)=69.222 E(VDW )=16.049 E(CDIH)=39.417 E(NOE )=37.764 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2870.536 E(kin)=773.529 temperature=964.703 | | Etotal =2097.007 grad(E)=156.997 E(BOND)=317.455 E(ANGL)=962.567 | | E(IMPR)=747.321 E(VDW )=18.371 E(CDIH)=33.654 E(NOE )=17.639 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1779.323 E(kin)=857.599 temperature=1069.550 | | Etotal =921.724 grad(E)=101.531 E(BOND)=271.578 E(ANGL)=420.733 | | E(IMPR)=168.065 E(VDW )=16.469 E(CDIH)=28.231 E(NOE )=16.647 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1718.898 E(kin)=831.964 temperature=1037.580 | | Etotal =886.934 grad(E)=97.566 E(BOND)=313.454 E(ANGL)=335.891 | | E(IMPR)=170.447 E(VDW )=16.293 E(CDIH)=27.895 E(NOE )=22.954 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1706.572 E(kin)=823.294 temperature=1026.766 | | Etotal =883.278 grad(E)=96.264 E(BOND)=265.937 E(ANGL)=418.436 | | E(IMPR)=139.000 E(VDW )=18.437 E(CDIH)=28.353 E(NOE )=13.115 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1700.209 E(kin)=751.411 temperature=937.119 | | Etotal =948.797 grad(E)=97.767 E(BOND)=326.946 E(ANGL)=422.782 | | E(IMPR)=129.316 E(VDW )=17.919 E(CDIH)=33.107 E(NOE )=18.727 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1731.362 E(kin)=810.794 temperature=1011.178 | | Etotal =920.568 grad(E)=98.331 E(BOND)=245.350 E(ANGL)=443.732 | | E(IMPR)=149.037 E(VDW )=18.359 E(CDIH)=33.252 E(NOE )=30.838 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1708.517 E(kin)=817.580 temperature=1019.641 | | Etotal =890.936 grad(E)=98.062 E(BOND)=304.936 E(ANGL)=388.928 | | E(IMPR)=120.615 E(VDW )=19.406 E(CDIH)=32.039 E(NOE )=25.013 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1695.537 E(kin)=796.109 temperature=992.863 | | Etotal =899.428 grad(E)=96.023 E(BOND)=309.013 E(ANGL)=406.891 | | E(IMPR)=119.667 E(VDW )=20.719 E(CDIH)=32.487 E(NOE )=10.652 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1714.486 E(kin)=786.973 temperature=981.469 | | Etotal =927.513 grad(E)=98.337 E(BOND)=295.536 E(ANGL)=447.938 | | E(IMPR)=105.302 E(VDW )=18.871 E(CDIH)=34.894 E(NOE )=24.972 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1700.221 E(kin)=759.797 temperature=947.577 | | Etotal =940.424 grad(E)=99.014 E(BOND)=277.598 E(ANGL)=439.168 | | E(IMPR)=143.535 E(VDW )=18.641 E(CDIH)=33.029 E(NOE )=28.453 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1729.699 E(kin)=749.908 temperature=935.244 | | Etotal =979.790 grad(E)=104.908 E(BOND)=285.476 E(ANGL)=455.826 | | E(IMPR)=160.499 E(VDW )=19.870 E(CDIH)=40.012 E(NOE )=18.108 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1747.625 E(kin)=778.010 temperature=970.291 | | Etotal =969.615 grad(E)=103.627 E(BOND)=308.663 E(ANGL)=453.618 | | E(IMPR)=127.144 E(VDW )=19.305 E(CDIH)=32.918 E(NOE )=27.967 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1691.307 E(kin)=839.758 temperature=1047.300 | | Etotal =851.549 grad(E)=91.166 E(BOND)=300.045 E(ANGL)=369.747 | | E(IMPR)=110.504 E(VDW )=20.261 E(CDIH)=30.403 E(NOE )=20.588 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1715.795 E(kin)=832.150 temperature=1037.812 | | Etotal =883.645 grad(E)=99.962 E(BOND)=303.963 E(ANGL)=375.760 | | E(IMPR)=128.586 E(VDW )=22.600 E(CDIH)=33.544 E(NOE )=19.191 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1704.719 E(kin)=801.920 temperature=1000.110 | | Etotal =902.799 grad(E)=94.870 E(BOND)=282.542 E(ANGL)=432.364 | | E(IMPR)=115.983 E(VDW )=23.020 E(CDIH)=36.673 E(NOE )=12.216 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1702.199 E(kin)=773.546 temperature=964.724 | | Etotal =928.653 grad(E)=95.833 E(BOND)=284.003 E(ANGL)=432.796 | | E(IMPR)=133.977 E(VDW )=22.530 E(CDIH)=35.225 E(NOE )=20.122 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1706.051 E(kin)=839.745 temperature=1047.283 | | Etotal =866.306 grad(E)=94.103 E(BOND)=267.632 E(ANGL)=383.765 | | E(IMPR)=132.479 E(VDW )=23.813 E(CDIH)=32.801 E(NOE )=25.815 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1711.046 E(kin)=787.828 temperature=982.536 | | Etotal =923.217 grad(E)=98.558 E(BOND)=305.829 E(ANGL)=423.845 | | E(IMPR)=112.457 E(VDW )=24.170 E(CDIH)=35.143 E(NOE )=21.773 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1733.657 E(kin)=807.155 temperature=1006.639 | | Etotal =926.502 grad(E)=101.904 E(BOND)=316.853 E(ANGL)=443.490 | | E(IMPR)=87.308 E(VDW )=22.736 E(CDIH)=25.204 E(NOE )=30.911 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1700.615 E(kin)=790.691 temperature=986.106 | | Etotal =909.924 grad(E)=98.808 E(BOND)=290.394 E(ANGL)=437.062 | | E(IMPR)=116.698 E(VDW )=22.913 E(CDIH)=27.206 E(NOE )=15.651 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1726.594 E(kin)=780.857 temperature=973.842 | | Etotal =945.737 grad(E)=99.913 E(BOND)=322.766 E(ANGL)=439.305 | | E(IMPR)=100.741 E(VDW )=23.415 E(CDIH)=34.744 E(NOE )=24.766 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1731.694 E(kin)=794.756 temperature=991.176 | | Etotal =936.937 grad(E)=101.578 E(BOND)=311.100 E(ANGL)=428.462 | | E(IMPR)=118.141 E(VDW )=23.358 E(CDIH)=33.714 E(NOE )=22.162 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1709.149 E(kin)=824.909 temperature=1028.780 | | Etotal =884.241 grad(E)=100.234 E(BOND)=251.336 E(ANGL)=452.070 | | E(IMPR)=100.705 E(VDW )=22.226 E(CDIH)=32.603 E(NOE )=25.301 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1704.526 E(kin)=836.755 temperature=1043.555 | | Etotal =867.771 grad(E)=98.944 E(BOND)=245.456 E(ANGL)=417.119 | | E(IMPR)=119.351 E(VDW )=20.573 E(CDIH)=34.415 E(NOE )=30.857 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1702.534 E(kin)=817.915 temperature=1020.058 | | Etotal =884.620 grad(E)=94.936 E(BOND)=292.731 E(ANGL)=408.476 | | E(IMPR)=109.271 E(VDW )=20.615 E(CDIH)=38.559 E(NOE )=14.968 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1712.472 E(kin)=834.313 temperature=1040.509 | | Etotal =878.159 grad(E)=96.290 E(BOND)=256.846 E(ANGL)=439.387 | | E(IMPR)=107.519 E(VDW )=21.054 E(CDIH)=35.691 E(NOE )=17.662 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1703.498 E(kin)=785.565 temperature=979.713 | | Etotal =917.934 grad(E)=97.297 E(BOND)=322.942 E(ANGL)=379.965 | | E(IMPR)=141.115 E(VDW )=21.720 E(CDIH)=32.354 E(NOE )=19.837 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1682.355 E(kin)=780.072 temperature=972.863 | | Etotal =902.283 grad(E)=99.256 E(BOND)=321.041 E(ANGL)=411.911 | | E(IMPR)=103.615 E(VDW )=21.654 E(CDIH)=29.726 E(NOE )=14.333 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1701.845 E(kin)=815.134 temperature=1016.590 | | Etotal =886.710 grad(E)=96.955 E(BOND)=264.043 E(ANGL)=432.706 | | E(IMPR)=123.032 E(VDW )=21.827 E(CDIH)=27.651 E(NOE )=17.452 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1681.935 E(kin)=817.270 temperature=1019.254 | | Etotal =864.664 grad(E)=93.541 E(BOND)=277.035 E(ANGL)=408.842 | | E(IMPR)=110.276 E(VDW )=21.210 E(CDIH)=22.006 E(NOE )=25.295 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1698.490 E(kin)=768.256 temperature=958.127 | | Etotal =930.234 grad(E)=96.387 E(BOND)=330.420 E(ANGL)=420.880 | | E(IMPR)=102.150 E(VDW )=22.071 E(CDIH)=27.176 E(NOE )=27.536 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1698.316 E(kin)=786.883 temperature=981.357 | | Etotal =911.433 grad(E)=94.399 E(BOND)=294.543 E(ANGL)=443.531 | | E(IMPR)=93.166 E(VDW )=22.098 E(CDIH)=31.953 E(NOE )=26.142 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1724.742 E(kin)=848.439 temperature=1058.126 | | Etotal =876.303 grad(E)=94.726 E(BOND)=302.613 E(ANGL)=387.560 | | E(IMPR)=102.501 E(VDW )=21.566 E(CDIH)=36.667 E(NOE )=25.396 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1697.378 E(kin)=807.277 temperature=1006.791 | | Etotal =890.101 grad(E)=98.496 E(BOND)=267.153 E(ANGL)=410.793 | | E(IMPR)=142.683 E(VDW )=21.321 E(CDIH)=34.696 E(NOE )=13.455 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1702.156 E(kin)=791.451 temperature=987.054 | | Etotal =910.705 grad(E)=98.380 E(BOND)=292.473 E(ANGL)=477.828 | | E(IMPR)=79.738 E(VDW )=22.139 E(CDIH)=24.051 E(NOE )=14.476 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1715.369 E(kin)=775.910 temperature=967.672 | | Etotal =939.459 grad(E)=98.927 E(BOND)=271.578 E(ANGL)=455.288 | | E(IMPR)=126.920 E(VDW )=22.645 E(CDIH)=27.596 E(NOE )=35.432 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1716.135 E(kin)=782.032 temperature=975.307 | | Etotal =934.103 grad(E)=98.994 E(BOND)=307.107 E(ANGL)=443.839 | | E(IMPR)=114.221 E(VDW )=22.158 E(CDIH)=29.269 E(NOE )=17.510 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1675.148 E(kin)=849.350 temperature=1059.262 | | Etotal =825.798 grad(E)=93.471 E(BOND)=269.794 E(ANGL)=398.992 | | E(IMPR)=89.212 E(VDW )=22.846 E(CDIH)=22.292 E(NOE )=22.662 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1710.101 E(kin)=796.955 temperature=993.919 | | Etotal =913.145 grad(E)=99.933 E(BOND)=304.710 E(ANGL)=433.623 | | E(IMPR)=109.133 E(VDW )=21.941 E(CDIH)=24.128 E(NOE )=19.611 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1699.092 E(kin)=775.641 temperature=967.337 | | Etotal =923.451 grad(E)=96.965 E(BOND)=283.553 E(ANGL)=456.435 | | E(IMPR)=117.077 E(VDW )=21.523 E(CDIH)=30.552 E(NOE )=14.311 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1717.384 E(kin)=824.154 temperature=1027.840 | | Etotal =893.230 grad(E)=96.367 E(BOND)=279.738 E(ANGL)=447.618 | | E(IMPR)=99.761 E(VDW )=21.542 E(CDIH)=32.834 E(NOE )=11.737 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1725.783 E(kin)=813.989 temperature=1015.162 | | Etotal =911.794 grad(E)=99.048 E(BOND)=292.621 E(ANGL)=432.438 | | E(IMPR)=119.339 E(VDW )=21.098 E(CDIH)=30.324 E(NOE )=15.973 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1706.694 E(kin)=795.412 temperature=991.994 | | Etotal =911.281 grad(E)=98.372 E(BOND)=312.228 E(ANGL)=426.058 | | E(IMPR)=103.165 E(VDW )=21.551 E(CDIH)=32.565 E(NOE )=15.713 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1702.106 E(kin)=807.384 temperature=1006.925 | | Etotal =894.722 grad(E)=98.229 E(BOND)=301.532 E(ANGL)=410.338 | | E(IMPR)=114.586 E(VDW )=20.983 E(CDIH)=30.169 E(NOE )=17.115 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1705.632 E(kin)=813.930 temperature=1015.088 | | Etotal =891.702 grad(E)=99.638 E(BOND)=335.907 E(ANGL)=385.280 | | E(IMPR)=101.187 E(VDW )=21.762 E(CDIH)=32.454 E(NOE )=15.112 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1699.626 E(kin)=834.727 temperature=1041.025 | | Etotal =864.899 grad(E)=93.892 E(BOND)=272.485 E(ANGL)=425.707 | | E(IMPR)=94.622 E(VDW )=19.262 E(CDIH)=32.364 E(NOE )=20.460 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1706.550 E(kin)=801.680 temperature=999.811 | | Etotal =904.870 grad(E)=96.999 E(BOND)=300.425 E(ANGL)=416.181 | | E(IMPR)=113.420 E(VDW )=17.721 E(CDIH)=33.940 E(NOE )=23.183 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1680.533 E(kin)=775.583 temperature=967.264 | | Etotal =904.950 grad(E)=95.965 E(BOND)=273.500 E(ANGL)=452.976 | | E(IMPR)=114.995 E(VDW )=17.519 E(CDIH)=26.009 E(NOE )=19.950 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1706.684 E(kin)=812.984 temperature=1013.908 | | Etotal =893.701 grad(E)=98.350 E(BOND)=249.842 E(ANGL)=449.534 | | E(IMPR)=127.595 E(VDW )=15.766 E(CDIH)=28.773 E(NOE )=22.192 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1682.911 E(kin)=804.441 temperature=1003.254 | | Etotal =878.471 grad(E)=98.547 E(BOND)=274.401 E(ANGL)=424.562 | | E(IMPR)=119.906 E(VDW )=16.151 E(CDIH)=25.738 E(NOE )=17.713 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1686.229 E(kin)=815.645 temperature=1017.228 | | Etotal =870.583 grad(E)=97.118 E(BOND)=279.972 E(ANGL)=412.740 | | E(IMPR)=105.516 E(VDW )=15.685 E(CDIH)=24.706 E(NOE )=31.964 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1689.319 E(kin)=823.590 temperature=1027.136 | | Etotal =865.729 grad(E)=96.759 E(BOND)=334.557 E(ANGL)=368.187 | | E(IMPR)=100.690 E(VDW )=15.425 E(CDIH)=27.392 E(NOE )=19.478 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1695.128 E(kin)=784.882 temperature=978.861 | | Etotal =910.246 grad(E)=100.364 E(BOND)=276.472 E(ANGL)=465.252 | | E(IMPR)=120.322 E(VDW )=16.116 E(CDIH)=22.490 E(NOE )=9.594 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1668.514 E(kin)=837.215 temperature=1044.128 | | Etotal =831.300 grad(E)=92.587 E(BOND)=242.235 E(ANGL)=436.195 | | E(IMPR)=100.178 E(VDW )=17.207 E(CDIH)=23.284 E(NOE )=12.199 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1697.334 E(kin)=767.259 temperature=956.883 | | Etotal =930.075 grad(E)=99.378 E(BOND)=322.818 E(ANGL)=450.003 | | E(IMPR)=97.248 E(VDW )=18.189 E(CDIH)=30.548 E(NOE )=11.269 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1708.191 E(kin)=813.750 temperature=1014.864 | | Etotal =894.441 grad(E)=102.249 E(BOND)=291.451 E(ANGL)=393.304 | | E(IMPR)=147.841 E(VDW )=16.182 E(CDIH)=30.231 E(NOE )=15.432 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1702.062 E(kin)=811.500 temperature=1012.058 | | Etotal =890.562 grad(E)=99.104 E(BOND)=285.559 E(ANGL)=412.864 | | E(IMPR)=124.885 E(VDW )=17.547 E(CDIH)=32.203 E(NOE )=17.504 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1712.853 E(kin)=821.451 temperature=1024.468 | | Etotal =891.402 grad(E)=101.608 E(BOND)=298.439 E(ANGL)=396.631 | | E(IMPR)=128.306 E(VDW )=17.437 E(CDIH)=37.615 E(NOE )=12.973 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1697.115 E(kin)=868.544 temperature=1083.200 | | Etotal =828.572 grad(E)=93.654 E(BOND)=238.995 E(ANGL)=425.670 | | E(IMPR)=93.073 E(VDW )=17.213 E(CDIH)=35.202 E(NOE )=18.418 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1720.136 E(kin)=754.806 temperature=941.352 | | Etotal =965.330 grad(E)=102.866 E(BOND)=329.846 E(ANGL)=443.198 | | E(IMPR)=119.704 E(VDW )=19.125 E(CDIH)=34.715 E(NOE )=18.742 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1721.205 E(kin)=848.508 temperature=1058.213 | | Etotal =872.697 grad(E)=100.454 E(BOND)=274.717 E(ANGL)=425.509 | | E(IMPR)=100.243 E(VDW )=18.562 E(CDIH)=32.628 E(NOE )=21.037 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1680.295 E(kin)=839.594 temperature=1047.095 | | Etotal =840.701 grad(E)=95.655 E(BOND)=276.311 E(ANGL)=383.988 | | E(IMPR)=106.899 E(VDW )=18.437 E(CDIH)=35.375 E(NOE )=19.691 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1705.080 E(kin)=821.938 temperature=1025.076 | | Etotal =883.142 grad(E)=101.107 E(BOND)=288.088 E(ANGL)=415.463 | | E(IMPR)=116.929 E(VDW )=17.939 E(CDIH)=33.068 E(NOE )=11.656 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1702.719 E(kin)=797.372 temperature=994.438 | | Etotal =905.348 grad(E)=101.142 E(BOND)=321.695 E(ANGL)=406.059 | | E(IMPR)=113.675 E(VDW )=18.244 E(CDIH)=33.438 E(NOE )=12.237 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1709.277 E(kin)=799.638 temperature=997.264 | | Etotal =909.639 grad(E)=98.232 E(BOND)=313.211 E(ANGL)=418.980 | | E(IMPR)=110.406 E(VDW )=20.105 E(CDIH)=36.693 E(NOE )=10.244 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1728.709 E(kin)=841.441 temperature=1049.399 | | Etotal =887.268 grad(E)=102.658 E(BOND)=282.981 E(ANGL)=414.012 | | E(IMPR)=121.810 E(VDW )=19.453 E(CDIH)=35.575 E(NOE )=13.438 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1713.857 E(kin)=803.476 temperature=1002.051 | | Etotal =910.381 grad(E)=99.751 E(BOND)=307.862 E(ANGL)=384.088 | | E(IMPR)=149.899 E(VDW )=19.006 E(CDIH)=30.236 E(NOE )=19.288 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1702.521 E(kin)=825.849 temperature=1029.953 | | Etotal =876.672 grad(E)=98.855 E(BOND)=239.899 E(ANGL)=451.137 | | E(IMPR)=119.248 E(VDW )=19.395 E(CDIH)=32.546 E(NOE )=14.446 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1701.043 E(kin)=761.361 temperature=949.527 | | Etotal =939.682 grad(E)=100.619 E(BOND)=332.326 E(ANGL)=443.518 | | E(IMPR)=98.079 E(VDW )=19.129 E(CDIH)=32.364 E(NOE )=14.266 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1682.931 E(kin)=836.871 temperature=1043.699 | | Etotal =846.060 grad(E)=91.263 E(BOND)=301.893 E(ANGL)=399.201 | | E(IMPR)=78.570 E(VDW )=18.810 E(CDIH)=31.522 E(NOE )=16.064 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1697.937 E(kin)=801.452 temperature=999.526 | | Etotal =896.485 grad(E)=98.292 E(BOND)=274.933 E(ANGL)=443.411 | | E(IMPR)=106.948 E(VDW )=19.898 E(CDIH)=34.738 E(NOE )=16.558 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1732.283 E(kin)=803.549 temperature=1002.141 | | Etotal =928.735 grad(E)=98.410 E(BOND)=301.114 E(ANGL)=454.204 | | E(IMPR)=95.314 E(VDW )=19.066 E(CDIH)=42.575 E(NOE )=16.462 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1709.821 E(kin)=782.240 temperature=975.567 | | Etotal =927.581 grad(E)=102.199 E(BOND)=341.225 E(ANGL)=408.147 | | E(IMPR)=103.341 E(VDW )=18.748 E(CDIH)=39.240 E(NOE )=16.880 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1693.964 E(kin)=849.130 temperature=1058.988 | | Etotal =844.834 grad(E)=96.209 E(BOND)=283.980 E(ANGL)=377.756 | | E(IMPR)=121.481 E(VDW )=16.833 E(CDIH)=24.942 E(NOE )=19.842 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1677.748 E(kin)=804.154 temperature=1002.896 | | Etotal =873.594 grad(E)=99.007 E(BOND)=312.889 E(ANGL)=383.475 | | E(IMPR)=115.259 E(VDW )=16.872 E(CDIH)=27.137 E(NOE )=17.962 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1691.201 E(kin)=787.494 temperature=982.119 | | Etotal =903.707 grad(E)=102.267 E(BOND)=323.587 E(ANGL)=405.798 | | E(IMPR)=112.036 E(VDW )=16.332 E(CDIH)=27.938 E(NOE )=18.016 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1694.592 E(kin)=804.018 temperature=1002.727 | | Etotal =890.574 grad(E)=97.421 E(BOND)=330.949 E(ANGL)=409.161 | | E(IMPR)=87.281 E(VDW )=15.435 E(CDIH)=31.009 E(NOE )=16.739 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1692.665 E(kin)=799.951 temperature=997.655 | | Etotal =892.714 grad(E)=96.616 E(BOND)=325.702 E(ANGL)=387.649 | | E(IMPR)=111.327 E(VDW )=16.138 E(CDIH)=34.205 E(NOE )=17.694 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1688.839 E(kin)=834.512 temperature=1040.757 | | Etotal =854.327 grad(E)=96.426 E(BOND)=316.889 E(ANGL)=386.441 | | E(IMPR)=86.430 E(VDW )=16.059 E(CDIH)=31.212 E(NOE )=17.296 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1688.091 E(kin)=805.705 temperature=1004.831 | | Etotal =882.385 grad(E)=98.421 E(BOND)=329.666 E(ANGL)=394.921 | | E(IMPR)=101.628 E(VDW )=14.438 E(CDIH)=28.331 E(NOE )=13.401 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1717.162 E(kin)=767.948 temperature=957.742 | | Etotal =949.214 grad(E)=105.573 E(BOND)=312.692 E(ANGL)=438.276 | | E(IMPR)=135.134 E(VDW )=15.707 E(CDIH)=27.900 E(NOE )=19.505 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1685.131 E(kin)=798.992 temperature=996.459 | | Etotal =886.139 grad(E)=100.898 E(BOND)=318.920 E(ANGL)=407.141 | | E(IMPR)=99.064 E(VDW )=14.792 E(CDIH)=30.521 E(NOE )=15.701 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1682.797 E(kin)=800.750 temperature=998.652 | | Etotal =882.046 grad(E)=102.323 E(BOND)=286.447 E(ANGL)=422.671 | | E(IMPR)=116.836 E(VDW )=14.205 E(CDIH)=27.415 E(NOE )=14.472 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1703.924 E(kin)=796.649 temperature=993.537 | | Etotal =907.275 grad(E)=102.146 E(BOND)=309.208 E(ANGL)=444.861 | | E(IMPR)=93.254 E(VDW )=14.025 E(CDIH)=26.197 E(NOE )=19.729 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1702.071 E(kin)=821.660 temperature=1024.729 | | Etotal =880.411 grad(E)=100.388 E(BOND)=300.148 E(ANGL)=414.417 | | E(IMPR)=99.903 E(VDW )=14.324 E(CDIH)=26.159 E(NOE )=25.461 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1685.109 E(kin)=824.699 temperature=1028.519 | | Etotal =860.410 grad(E)=99.413 E(BOND)=273.190 E(ANGL)=382.755 | | E(IMPR)=129.393 E(VDW )=14.884 E(CDIH)=37.863 E(NOE )=22.325 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1697.419 E(kin)=761.748 temperature=950.010 | | Etotal =935.671 grad(E)=106.416 E(BOND)=321.690 E(ANGL)=420.069 | | E(IMPR)=131.387 E(VDW )=13.858 E(CDIH)=28.754 E(NOE )=19.913 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1690.667 E(kin)=783.476 temperature=977.108 | | Etotal =907.191 grad(E)=105.062 E(BOND)=291.167 E(ANGL)=407.709 | | E(IMPR)=144.817 E(VDW )=14.453 E(CDIH)=32.094 E(NOE )=16.951 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1700.165 E(kin)=819.616 temperature=1022.180 | | Etotal =880.549 grad(E)=100.982 E(BOND)=291.518 E(ANGL)=396.850 | | E(IMPR)=122.670 E(VDW )=16.355 E(CDIH)=29.489 E(NOE )=23.666 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1700.460 E(kin)=776.106 temperature=967.916 | | Etotal =924.354 grad(E)=100.172 E(BOND)=299.241 E(ANGL)=422.908 | | E(IMPR)=131.212 E(VDW )=16.438 E(CDIH)=27.872 E(NOE )=26.683 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1691.669 E(kin)=800.497 temperature=998.335 | | Etotal =891.172 grad(E)=99.177 E(BOND)=263.430 E(ANGL)=416.195 | | E(IMPR)=138.520 E(VDW )=17.156 E(CDIH)=28.812 E(NOE )=27.059 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1688.819 E(kin)=794.360 temperature=990.682 | | Etotal =894.459 grad(E)=99.469 E(BOND)=279.818 E(ANGL)=435.009 | | E(IMPR)=123.802 E(VDW )=16.688 E(CDIH)=22.361 E(NOE )=16.781 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1688.717 E(kin)=834.707 temperature=1041.000 | | Etotal =854.011 grad(E)=99.163 E(BOND)=277.761 E(ANGL)=394.156 | | E(IMPR)=118.073 E(VDW )=15.562 E(CDIH)=24.976 E(NOE )=23.482 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1672.829 E(kin)=805.305 temperature=1004.331 | | Etotal =867.524 grad(E)=96.818 E(BOND)=251.214 E(ANGL)=419.068 | | E(IMPR)=141.022 E(VDW )=14.911 E(CDIH)=24.735 E(NOE )=16.574 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1684.962 E(kin)=790.216 temperature=985.514 | | Etotal =894.746 grad(E)=103.356 E(BOND)=304.876 E(ANGL)=413.072 | | E(IMPR)=113.910 E(VDW )=15.063 E(CDIH)=25.892 E(NOE )=21.932 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1669.243 E(kin)=834.410 temperature=1040.630 | | Etotal =834.833 grad(E)=99.511 E(BOND)=300.398 E(ANGL)=351.561 | | E(IMPR)=118.510 E(VDW )=15.555 E(CDIH)=29.524 E(NOE )=19.285 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1687.739 E(kin)=788.326 temperature=983.156 | | Etotal =899.414 grad(E)=101.815 E(BOND)=282.096 E(ANGL)=423.821 | | E(IMPR)=140.392 E(VDW )=14.516 E(CDIH)=27.054 E(NOE )=11.535 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1661.441 E(kin)=828.620 temperature=1033.409 | | Etotal =832.821 grad(E)=98.302 E(BOND)=295.746 E(ANGL)=378.795 | | E(IMPR)=106.718 E(VDW )=13.885 E(CDIH)=25.354 E(NOE )=12.322 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1666.200 E(kin)=779.299 temperature=971.899 | | Etotal =886.901 grad(E)=99.174 E(BOND)=287.999 E(ANGL)=414.165 | | E(IMPR)=124.149 E(VDW )=13.017 E(CDIH)=25.230 E(NOE )=22.341 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1700.620 E(kin)=791.271 temperature=986.829 | | Etotal =909.349 grad(E)=103.395 E(BOND)=329.502 E(ANGL)=410.712 | | E(IMPR)=112.066 E(VDW )=11.806 E(CDIH)=24.784 E(NOE )=20.481 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1668.009 E(kin)=826.011 temperature=1030.155 | | Etotal =841.998 grad(E)=100.392 E(BOND)=298.269 E(ANGL)=360.487 | | E(IMPR)=122.783 E(VDW )=12.097 E(CDIH)=27.234 E(NOE )=21.129 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1683.859 E(kin)=793.599 temperature=989.732 | | Etotal =890.261 grad(E)=99.050 E(BOND)=239.263 E(ANGL)=445.433 | | E(IMPR)=145.554 E(VDW )=12.268 E(CDIH)=25.214 E(NOE )=22.528 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1686.315 E(kin)=794.828 temperature=991.266 | | Etotal =891.487 grad(E)=102.790 E(BOND)=322.988 E(ANGL)=376.992 | | E(IMPR)=127.305 E(VDW )=12.231 E(CDIH)=30.724 E(NOE )=21.248 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1703.239 E(kin)=805.757 temperature=1004.896 | | Etotal =897.481 grad(E)=100.032 E(BOND)=275.060 E(ANGL)=404.931 | | E(IMPR)=146.801 E(VDW )=11.856 E(CDIH)=30.356 E(NOE )=28.477 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1713.600 E(kin)=780.297 temperature=973.143 | | Etotal =933.304 grad(E)=102.593 E(BOND)=317.833 E(ANGL)=428.298 | | E(IMPR)=113.647 E(VDW )=13.087 E(CDIH)=32.018 E(NOE )=28.420 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1713.363 E(kin)=777.061 temperature=969.107 | | Etotal =936.302 grad(E)=100.393 E(BOND)=286.646 E(ANGL)=464.611 | | E(IMPR)=118.313 E(VDW )=12.627 E(CDIH)=29.687 E(NOE )=24.418 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1686.499 E(kin)=765.990 temperature=955.301 | | Etotal =920.509 grad(E)=97.960 E(BOND)=330.484 E(ANGL)=403.843 | | E(IMPR)=113.308 E(VDW )=12.538 E(CDIH)=25.385 E(NOE )=34.950 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1673.028 E(kin)=786.076 temperature=980.350 | | Etotal =886.952 grad(E)=99.046 E(BOND)=306.785 E(ANGL)=420.462 | | E(IMPR)=106.452 E(VDW )=11.797 E(CDIH)=21.525 E(NOE )=19.930 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1672.650 E(kin)=789.733 temperature=984.912 | | Etotal =882.917 grad(E)=101.472 E(BOND)=329.487 E(ANGL)=370.472 | | E(IMPR)=122.369 E(VDW )=11.845 E(CDIH)=26.859 E(NOE )=21.884 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1691.630 E(kin)=782.292 temperature=975.631 | | Etotal =909.338 grad(E)=102.896 E(BOND)=306.862 E(ANGL)=408.205 | | E(IMPR)=123.735 E(VDW )=11.904 E(CDIH)=39.189 E(NOE )=19.443 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1689.988 E(kin)=857.520 temperature=1069.452 | | Etotal =832.467 grad(E)=94.711 E(BOND)=263.554 E(ANGL)=377.057 | | E(IMPR)=118.274 E(VDW )=12.056 E(CDIH)=37.819 E(NOE )=23.708 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1695.656 E(kin)=841.225 temperature=1049.130 | | Etotal =854.430 grad(E)=98.313 E(BOND)=294.299 E(ANGL)=394.287 | | E(IMPR)=106.153 E(VDW )=12.085 E(CDIH)=35.931 E(NOE )=11.675 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1678.001 E(kin)=820.653 temperature=1023.473 | | Etotal =857.348 grad(E)=94.920 E(BOND)=284.946 E(ANGL)=421.309 | | E(IMPR)=89.498 E(VDW )=12.920 E(CDIH)=40.438 E(NOE )=8.236 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1683.556 E(kin)=812.184 temperature=1012.911 | | Etotal =871.372 grad(E)=97.010 E(BOND)=325.400 E(ANGL)=380.574 | | E(IMPR)=108.486 E(VDW )=14.086 E(CDIH)=34.745 E(NOE )=8.082 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1682.041 E(kin)=768.270 temperature=958.144 | | Etotal =913.771 grad(E)=102.015 E(BOND)=326.855 E(ANGL)=394.974 | | E(IMPR)=123.757 E(VDW )=15.779 E(CDIH)=38.344 E(NOE )=14.062 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1698.950 E(kin)=778.292 temperature=970.643 | | Etotal =920.658 grad(E)=101.845 E(BOND)=273.125 E(ANGL)=479.697 | | E(IMPR)=98.644 E(VDW )=16.188 E(CDIH)=38.480 E(NOE )=14.525 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1714.182 E(kin)=798.306 temperature=995.603 | | Etotal =915.876 grad(E)=105.883 E(BOND)=302.095 E(ANGL)=411.998 | | E(IMPR)=129.603 E(VDW )=16.424 E(CDIH)=41.009 E(NOE )=14.747 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1702.109 E(kin)=786.507 temperature=980.888 | | Etotal =915.602 grad(E)=103.812 E(BOND)=289.002 E(ANGL)=437.369 | | E(IMPR)=122.304 E(VDW )=15.791 E(CDIH)=34.540 E(NOE )=16.597 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1678.310 E(kin)=823.982 temperature=1027.625 | | Etotal =854.328 grad(E)=99.242 E(BOND)=282.927 E(ANGL)=407.970 | | E(IMPR)=102.167 E(VDW )=15.556 E(CDIH)=30.211 E(NOE )=15.497 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1697.850 E(kin)=821.328 temperature=1024.315 | | Etotal =876.522 grad(E)=100.061 E(BOND)=272.719 E(ANGL)=407.360 | | E(IMPR)=134.971 E(VDW )=16.469 E(CDIH)=31.997 E(NOE )=13.007 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1680.858 E(kin)=811.573 temperature=1012.149 | | Etotal =869.284 grad(E)=99.251 E(BOND)=273.754 E(ANGL)=432.773 | | E(IMPR)=106.610 E(VDW )=16.719 E(CDIH)=27.141 E(NOE )=12.288 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1703.526 E(kin)=786.683 temperature=981.108 | | Etotal =916.843 grad(E)=101.306 E(BOND)=310.376 E(ANGL)=416.621 | | E(IMPR)=117.445 E(VDW )=18.694 E(CDIH)=27.667 E(NOE )=26.041 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1728.666 E(kin)=820.122 temperature=1022.810 | | Etotal =908.545 grad(E)=96.826 E(BOND)=325.694 E(ANGL)=399.545 | | E(IMPR)=105.709 E(VDW )=19.515 E(CDIH)=37.706 E(NOE )=20.376 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1713.415 E(kin)=757.313 temperature=944.479 | | Etotal =956.101 grad(E)=101.122 E(BOND)=321.780 E(ANGL)=431.820 | | E(IMPR)=131.466 E(VDW )=18.854 E(CDIH)=34.322 E(NOE )=17.859 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1694.363 E(kin)=822.838 temperature=1026.199 | | Etotal =871.525 grad(E)=100.111 E(BOND)=293.966 E(ANGL)=403.627 | | E(IMPR)=115.606 E(VDW )=18.224 E(CDIH)=25.646 E(NOE )=14.455 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1716.132 E(kin)=774.270 temperature=965.627 | | Etotal =941.862 grad(E)=105.824 E(BOND)=314.066 E(ANGL)=441.214 | | E(IMPR)=123.305 E(VDW )=16.933 E(CDIH)=29.944 E(NOE )=16.398 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1719.388 E(kin)=811.095 temperature=1011.553 | | Etotal =908.293 grad(E)=103.455 E(BOND)=310.239 E(ANGL)=400.037 | | E(IMPR)=125.394 E(VDW )=16.052 E(CDIH)=31.948 E(NOE )=24.622 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1701.122 E(kin)=793.191 temperature=989.224 | | Etotal =907.931 grad(E)=102.003 E(BOND)=306.833 E(ANGL)=420.612 | | E(IMPR)=119.895 E(VDW )=15.916 E(CDIH)=27.311 E(NOE )=17.363 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1701.866 E(kin)=819.735 temperature=1022.329 | | Etotal =882.131 grad(E)=98.589 E(BOND)=309.014 E(ANGL)=386.115 | | E(IMPR)=125.861 E(VDW )=17.168 E(CDIH)=26.057 E(NOE )=17.915 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1708.013 E(kin)=758.877 temperature=946.430 | | Etotal =949.135 grad(E)=107.484 E(BOND)=275.720 E(ANGL)=453.277 | | E(IMPR)=155.275 E(VDW )=17.927 E(CDIH)=23.903 E(NOE )=23.033 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1738.811 E(kin)=807.989 temperature=1007.680 | | Etotal =930.822 grad(E)=100.860 E(BOND)=298.439 E(ANGL)=440.607 | | E(IMPR)=128.176 E(VDW )=18.228 E(CDIH)=24.927 E(NOE )=20.445 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1714.977 E(kin)=809.472 temperature=1009.529 | | Etotal =905.505 grad(E)=105.000 E(BOND)=262.804 E(ANGL)=455.953 | | E(IMPR)=119.830 E(VDW )=18.310 E(CDIH)=25.016 E(NOE )=23.592 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1681.261 E(kin)=816.490 temperature=1018.281 | | Etotal =864.771 grad(E)=95.770 E(BOND)=286.386 E(ANGL)=400.399 | | E(IMPR)=108.638 E(VDW )=19.400 E(CDIH)=31.975 E(NOE )=17.974 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1715.360 E(kin)=846.631 temperature=1055.871 | | Etotal =868.729 grad(E)=98.338 E(BOND)=275.868 E(ANGL)=426.432 | | E(IMPR)=98.660 E(VDW )=19.469 E(CDIH)=33.196 E(NOE )=15.104 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2956.732 E(kin)=765.306 temperature=954.448 | | Etotal =2191.426 grad(E)=118.576 E(BOND)=329.108 E(ANGL)=443.193 | | E(IMPR)=122.678 E(VDW )=14.241 E(CDIH)=1262.551 E(NOE )=19.654 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1564.588 E(kin)=712.614 temperature=888.733 | | Etotal =851.974 grad(E)=78.961 E(BOND)=199.919 E(ANGL)=414.437 | | E(IMPR)=98.283 E(VDW )=18.203 E(CDIH)=38.581 E(NOE )=82.550 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.935508 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1571.151 E(kin)=712.614 temperature=888.733 | | Etotal =858.538 grad(E)=78.963 E(BOND)=199.919 E(ANGL)=414.437 | | E(IMPR)=98.283 E(VDW )=24.766 E(CDIH)=38.581 E(NOE )=82.550 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1539.335 E(kin)=708.484 temperature=883.582 | | Etotal =830.851 grad(E)=77.664 E(BOND)=237.855 E(ANGL)=352.898 | | E(IMPR)=83.465 E(VDW )=16.025 E(CDIH)=52.998 E(NOE )=87.609 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981758 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1544.627 E(kin)=708.484 temperature=883.582 | | Etotal =836.143 grad(E)=77.667 E(BOND)=237.855 E(ANGL)=352.898 | | E(IMPR)=83.465 E(VDW )=21.317 E(CDIH)=52.998 E(NOE )=87.609 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1442.438 E(kin)=658.515 temperature=821.264 | | Etotal =783.923 grad(E)=77.664 E(BOND)=196.375 E(ANGL)=383.157 | | E(IMPR)=81.176 E(VDW )=21.637 E(CDIH)=14.646 E(NOE )=86.931 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966193 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1449.686 E(kin)=658.515 temperature=821.264 | | Etotal =791.171 grad(E)=77.665 E(BOND)=196.375 E(ANGL)=383.157 | | E(IMPR)=81.176 E(VDW )=28.886 E(CDIH)=14.646 E(NOE )=86.931 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1391.021 E(kin)=633.982 temperature=790.667 | | Etotal =757.039 grad(E)=79.781 E(BOND)=205.782 E(ANGL)=344.065 | | E(IMPR)=67.025 E(VDW )=24.037 E(CDIH)=30.275 E(NOE )=85.854 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988334 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1398.970 E(kin)=633.982 temperature=790.667 | | Etotal =764.988 grad(E)=79.783 E(BOND)=205.782 E(ANGL)=344.065 | | E(IMPR)=67.025 E(VDW )=31.986 E(CDIH)=30.275 E(NOE )=85.854 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1343.270 E(kin)=604.002 temperature=753.278 | | Etotal =739.268 grad(E)=80.171 E(BOND)=197.181 E(ANGL)=317.736 | | E(IMPR)=95.481 E(VDW )=19.640 E(CDIH)=42.713 E(NOE )=66.517 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00437 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1349.199 E(kin)=604.002 temperature=753.278 | | Etotal =745.196 grad(E)=80.179 E(BOND)=197.181 E(ANGL)=317.736 | | E(IMPR)=95.481 E(VDW )=25.568 E(CDIH)=42.713 E(NOE )=66.517 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1255.864 E(kin)=557.194 temperature=694.901 | | Etotal =698.670 grad(E)=81.038 E(BOND)=192.616 E(ANGL)=317.177 | | E(IMPR)=65.843 E(VDW )=24.535 E(CDIH)=26.316 E(NOE )=72.184 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992716 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1263.312 E(kin)=557.194 temperature=694.901 | | Etotal =706.118 grad(E)=81.040 E(BOND)=192.616 E(ANGL)=317.177 | | E(IMPR)=65.843 E(VDW )=31.982 E(CDIH)=26.316 E(NOE )=72.184 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1144.414 E(kin)=496.675 temperature=619.425 | | Etotal =647.739 grad(E)=75.526 E(BOND)=175.420 E(ANGL)=304.513 | | E(IMPR)=68.111 E(VDW )=29.459 E(CDIH)=34.274 E(NOE )=35.962 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952962 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1153.011 E(kin)=496.675 temperature=619.425 | | Etotal =656.336 grad(E)=75.534 E(BOND)=175.420 E(ANGL)=304.513 | | E(IMPR)=68.111 E(VDW )=38.056 E(CDIH)=34.274 E(NOE )=35.962 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1118.875 E(kin)=471.619 temperature=588.177 | | Etotal =647.256 grad(E)=75.409 E(BOND)=160.132 E(ANGL)=301.207 | | E(IMPR)=65.051 E(VDW )=40.400 E(CDIH)=33.688 E(NOE )=46.779 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980295 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1131.163 E(kin)=471.619 temperature=588.177 | | Etotal =659.544 grad(E)=75.409 E(BOND)=160.132 E(ANGL)=301.207 | | E(IMPR)=65.051 E(VDW )=52.688 E(CDIH)=33.688 E(NOE )=46.779 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1032.329 E(kin)=428.321 temperature=534.179 | | Etotal =604.008 grad(E)=74.223 E(BOND)=165.277 E(ANGL)=247.019 | | E(IMPR)=59.204 E(VDW )=23.958 E(CDIH)=30.134 E(NOE )=78.415 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971234 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1037.888 E(kin)=428.321 temperature=534.179 | | Etotal =609.566 grad(E)=74.226 E(BOND)=165.277 E(ANGL)=247.019 | | E(IMPR)=59.204 E(VDW )=29.517 E(CDIH)=30.134 E(NOE )=78.415 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=942.097 E(kin)=420.283 temperature=524.154 | | Etotal =521.814 grad(E)=68.241 E(BOND)=159.358 E(ANGL)=195.759 | | E(IMPR)=43.628 E(VDW )=32.815 E(CDIH)=17.048 E(NOE )=73.205 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04831 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=949.873 E(kin)=420.283 temperature=524.154 | | Etotal =529.590 grad(E)=68.257 E(BOND)=159.358 E(ANGL)=195.759 | | E(IMPR)=43.628 E(VDW )=40.592 E(CDIH)=17.048 E(NOE )=73.205 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=841.050 E(kin)=360.030 temperature=449.009 | | Etotal =481.020 grad(E)=63.799 E(BOND)=141.795 E(ANGL)=184.020 | | E(IMPR)=33.271 E(VDW )=30.890 E(CDIH)=30.323 E(NOE )=60.722 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997799 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=846.733 E(kin)=360.030 temperature=449.009 | | Etotal =486.703 grad(E)=63.820 E(BOND)=141.795 E(ANGL)=184.020 | | E(IMPR)=33.271 E(VDW )=36.573 E(CDIH)=30.323 E(NOE )=60.722 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=784.585 E(kin)=328.074 temperature=409.155 | | Etotal =456.511 grad(E)=60.774 E(BOND)=111.096 E(ANGL)=192.569 | | E(IMPR)=41.155 E(VDW )=29.308 E(CDIH)=16.426 E(NOE )=65.958 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02289 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=789.730 E(kin)=328.074 temperature=409.155 | | Etotal =461.656 grad(E)=60.788 E(BOND)=111.096 E(ANGL)=192.569 | | E(IMPR)=41.155 E(VDW )=34.452 E(CDIH)=16.426 E(NOE )=65.958 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=702.881 E(kin)=265.656 temperature=331.312 | | Etotal =437.225 grad(E)=61.265 E(BOND)=116.105 E(ANGL)=160.385 | | E(IMPR)=39.853 E(VDW )=39.467 E(CDIH)=30.549 E(NOE )=50.865 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.946605 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=710.843 E(kin)=265.656 temperature=331.312 | | Etotal =445.187 grad(E)=61.304 E(BOND)=116.105 E(ANGL)=160.385 | | E(IMPR)=39.853 E(VDW )=47.429 E(CDIH)=30.549 E(NOE )=50.865 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=613.899 E(kin)=242.535 temperature=302.476 | | Etotal =371.364 grad(E)=53.264 E(BOND)=92.898 E(ANGL)=133.302 | | E(IMPR)=34.447 E(VDW )=25.786 E(CDIH)=14.627 E(NOE )=70.305 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00825 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=616.745 E(kin)=242.535 temperature=302.476 | | Etotal =374.210 grad(E)=53.306 E(BOND)=92.898 E(ANGL)=133.302 | | E(IMPR)=34.447 E(VDW )=28.632 E(CDIH)=14.627 E(NOE )=70.305 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=516.962 E(kin)=194.212 temperature=242.211 | | Etotal =322.749 grad(E)=50.249 E(BOND)=87.753 E(ANGL)=117.172 | | E(IMPR)=28.590 E(VDW )=14.938 E(CDIH)=12.557 E(NOE )=61.739 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968844 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=517.127 E(kin)=194.212 temperature=242.211 | | Etotal =322.914 grad(E)=50.245 E(BOND)=87.753 E(ANGL)=117.172 | | E(IMPR)=28.590 E(VDW )=15.103 E(CDIH)=12.557 E(NOE )=61.739 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=429.735 E(kin)=161.542 temperature=201.466 | | Etotal =268.193 grad(E)=42.664 E(BOND)=55.148 E(ANGL)=96.391 | | E(IMPR)=25.514 E(VDW )=12.708 E(CDIH)=16.196 E(NOE )=62.237 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00733 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=429.540 E(kin)=161.542 temperature=201.466 | | Etotal =267.998 grad(E)=42.668 E(BOND)=55.148 E(ANGL)=96.391 | | E(IMPR)=25.514 E(VDW )=12.513 E(CDIH)=16.196 E(NOE )=62.237 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=353.212 E(kin)=112.016 temperature=139.701 | | Etotal =241.195 grad(E)=39.891 E(BOND)=51.995 E(ANGL)=82.238 | | E(IMPR)=18.656 E(VDW )=9.014 E(CDIH)=13.540 E(NOE )=65.753 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.931338 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=351.214 E(kin)=112.016 temperature=139.701 | | Etotal =239.198 grad(E)=39.904 E(BOND)=51.995 E(ANGL)=82.238 | | E(IMPR)=18.656 E(VDW )=7.016 E(CDIH)=13.540 E(NOE )=65.753 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=269.852 E(kin)=86.018 temperature=107.276 | | Etotal =183.834 grad(E)=31.132 E(BOND)=34.700 E(ANGL)=51.439 | | E(IMPR)=13.911 E(VDW )=7.373 E(CDIH)=13.504 E(NOE )=62.908 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07276 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =143.988 grad(E)=3.213 E(BOND)=7.091 E(ANGL)=24.366 | | E(IMPR)=4.039 E(VDW )=32.671 E(CDIH)=13.260 E(NOE )=62.562 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =138.859 grad(E)=2.563 E(BOND)=6.244 E(ANGL)=25.215 | | E(IMPR)=4.003 E(VDW )=28.020 E(CDIH)=12.845 E(NOE )=62.531 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =136.057 grad(E)=1.488 E(BOND)=6.474 E(ANGL)=25.196 | | E(IMPR)=3.345 E(VDW )=25.880 E(CDIH)=12.034 E(NOE )=63.127 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =134.312 grad(E)=1.048 E(BOND)=6.126 E(ANGL)=25.365 | | E(IMPR)=3.087 E(VDW )=24.513 E(CDIH)=11.947 E(NOE )=63.274 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =133.116 grad(E)=1.109 E(BOND)=5.724 E(ANGL)=24.810 | | E(IMPR)=3.276 E(VDW )=24.430 E(CDIH)=12.672 E(NOE )=62.205 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =132.289 grad(E)=0.799 E(BOND)=6.197 E(ANGL)=24.464 | | E(IMPR)=3.159 E(VDW )=23.899 E(CDIH)=12.572 E(NOE )=61.999 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =131.292 grad(E)=1.102 E(BOND)=5.907 E(ANGL)=24.266 | | E(IMPR)=3.191 E(VDW )=22.826 E(CDIH)=12.312 E(NOE )=62.789 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =130.361 grad(E)=0.966 E(BOND)=5.585 E(ANGL)=23.891 | | E(IMPR)=3.168 E(VDW )=22.173 E(CDIH)=12.698 E(NOE )=62.846 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =129.548 grad(E)=0.820 E(BOND)=5.439 E(ANGL)=23.310 | | E(IMPR)=3.311 E(VDW )=21.712 E(CDIH)=13.363 E(NOE )=62.413 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =128.822 grad(E)=1.171 E(BOND)=5.489 E(ANGL)=23.503 | | E(IMPR)=3.248 E(VDW )=21.320 E(CDIH)=13.066 E(NOE )=62.195 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =128.303 grad(E)=0.656 E(BOND)=5.487 E(ANGL)=23.608 | | E(IMPR)=3.137 E(VDW )=20.896 E(CDIH)=12.564 E(NOE )=62.611 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =127.974 grad(E)=0.686 E(BOND)=5.459 E(ANGL)=23.776 | | E(IMPR)=3.203 E(VDW )=20.371 E(CDIH)=12.507 E(NOE )=62.658 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =127.537 grad(E)=0.785 E(BOND)=5.352 E(ANGL)=23.840 | | E(IMPR)=3.257 E(VDW )=20.171 E(CDIH)=12.588 E(NOE )=62.328 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =127.060 grad(E)=0.915 E(BOND)=5.464 E(ANGL)=23.230 | | E(IMPR)=3.105 E(VDW )=20.203 E(CDIH)=12.505 E(NOE )=62.554 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =126.762 grad(E)=0.528 E(BOND)=5.349 E(ANGL)=22.998 | | E(IMPR)=3.025 E(VDW )=20.204 E(CDIH)=12.174 E(NOE )=63.011 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =126.540 grad(E)=0.481 E(BOND)=5.375 E(ANGL)=23.112 | | E(IMPR)=3.012 E(VDW )=19.814 E(CDIH)=12.012 E(NOE )=63.216 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =126.373 grad(E)=0.393 E(BOND)=5.529 E(ANGL)=23.081 | | E(IMPR)=3.027 E(VDW )=19.700 E(CDIH)=12.148 E(NOE )=62.889 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =126.223 grad(E)=0.405 E(BOND)=5.433 E(ANGL)=23.151 | | E(IMPR)=3.030 E(VDW )=19.626 E(CDIH)=12.178 E(NOE )=62.805 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =126.083 grad(E)=0.351 E(BOND)=5.447 E(ANGL)=23.083 | | E(IMPR)=3.023 E(VDW )=19.697 E(CDIH)=12.109 E(NOE )=62.724 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =125.996 grad(E)=0.226 E(BOND)=5.402 E(ANGL)=23.138 | | E(IMPR)=3.040 E(VDW )=19.690 E(CDIH)=12.197 E(NOE )=62.529 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =125.928 grad(E)=0.277 E(BOND)=5.450 E(ANGL)=23.148 | | E(IMPR)=3.065 E(VDW )=19.574 E(CDIH)=12.224 E(NOE )=62.468 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =125.872 grad(E)=0.262 E(BOND)=5.431 E(ANGL)=23.106 | | E(IMPR)=3.051 E(VDW )=19.499 E(CDIH)=12.231 E(NOE )=62.554 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =125.819 grad(E)=0.266 E(BOND)=5.368 E(ANGL)=23.000 | | E(IMPR)=3.059 E(VDW )=19.521 E(CDIH)=12.346 E(NOE )=62.525 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =125.775 grad(E)=0.202 E(BOND)=5.357 E(ANGL)=22.889 | | E(IMPR)=3.043 E(VDW )=19.434 E(CDIH)=12.411 E(NOE )=62.641 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =125.730 grad(E)=0.254 E(BOND)=5.349 E(ANGL)=22.911 | | E(IMPR)=3.072 E(VDW )=19.353 E(CDIH)=12.346 E(NOE )=62.699 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =125.666 grad(E)=0.352 E(BOND)=5.377 E(ANGL)=22.947 | | E(IMPR)=3.108 E(VDW )=19.272 E(CDIH)=12.263 E(NOE )=62.700 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =125.569 grad(E)=0.374 E(BOND)=5.355 E(ANGL)=22.978 | | E(IMPR)=3.107 E(VDW )=19.208 E(CDIH)=12.200 E(NOE )=62.720 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =125.479 grad(E)=0.255 E(BOND)=5.305 E(ANGL)=22.962 | | E(IMPR)=3.094 E(VDW )=19.118 E(CDIH)=12.325 E(NOE )=62.675 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =125.377 grad(E)=0.414 E(BOND)=5.340 E(ANGL)=22.897 | | E(IMPR)=3.178 E(VDW )=19.117 E(CDIH)=12.346 E(NOE )=62.498 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =125.233 grad(E)=0.549 E(BOND)=5.372 E(ANGL)=22.999 | | E(IMPR)=3.107 E(VDW )=18.857 E(CDIH)=12.210 E(NOE )=62.688 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =125.119 grad(E)=0.368 E(BOND)=5.282 E(ANGL)=22.902 | | E(IMPR)=3.180 E(VDW )=18.765 E(CDIH)=12.121 E(NOE )=62.869 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =124.935 grad(E)=0.578 E(BOND)=5.301 E(ANGL)=22.826 | | E(IMPR)=3.206 E(VDW )=18.861 E(CDIH)=12.043 E(NOE )=62.697 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =124.771 grad(E)=0.390 E(BOND)=5.284 E(ANGL)=22.881 | | E(IMPR)=3.157 E(VDW )=18.690 E(CDIH)=11.937 E(NOE )=62.823 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =124.572 grad(E)=0.368 E(BOND)=5.336 E(ANGL)=23.053 | | E(IMPR)=3.140 E(VDW )=18.506 E(CDIH)=11.841 E(NOE )=62.697 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =124.378 grad(E)=0.431 E(BOND)=5.398 E(ANGL)=22.889 | | E(IMPR)=3.177 E(VDW )=18.546 E(CDIH)=11.822 E(NOE )=62.546 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =124.260 grad(E)=0.233 E(BOND)=5.328 E(ANGL)=22.845 | | E(IMPR)=3.124 E(VDW )=18.580 E(CDIH)=11.870 E(NOE )=62.513 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =124.197 grad(E)=0.287 E(BOND)=5.369 E(ANGL)=22.840 | | E(IMPR)=3.150 E(VDW )=18.584 E(CDIH)=11.789 E(NOE )=62.465 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =124.032 grad(E)=0.479 E(BOND)=5.360 E(ANGL)=22.951 | | E(IMPR)=3.189 E(VDW )=18.442 E(CDIH)=11.782 E(NOE )=62.308 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =123.841 grad(E)=0.332 E(BOND)=5.342 E(ANGL)=23.144 | | E(IMPR)=3.219 E(VDW )=18.223 E(CDIH)=11.762 E(NOE )=62.151 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =123.717 grad(E)=0.308 E(BOND)=5.240 E(ANGL)=22.991 | | E(IMPR)=3.112 E(VDW )=18.224 E(CDIH)=11.816 E(NOE )=62.334 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.067 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.067 E(NOE)= 40.827 NOEPRI: RMS diff. = 0.086, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.086, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.859920E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.579 Energy= 0.013 C= 1.000 Equil= -70.065 Delta= -6.486 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.082 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.680 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.843 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.84271 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.438912E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.552 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.551665 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.378 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.378013 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_51.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_51.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 52.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 144911983. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.01009 -0.02829 -0.07780 ang. mom. [amu A/ps] : -12919.93242 170995.37821 -37900.44621 kin. ener. [Kcal/mol] : 0.22358 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1640.064 E(kin)=860.536 temperature=1073.213 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2046.686 E(kin)=829.851 temperature=1034.944 | | Etotal =1216.835 grad(E)=61.558 E(BOND)=264.136 E(ANGL)=399.089 | | E(IMPR)=117.458 E(VDW )=11.498 E(CDIH)=152.879 E(NOE )=271.774 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1790.591 E(kin)=813.863 temperature=1015.004 | | Etotal =976.728 grad(E)=60.381 E(BOND)=222.872 E(ANGL)=352.890 | | E(IMPR)=66.000 E(VDW )=12.454 E(CDIH)=109.830 E(NOE )=212.683 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1824.307 E(kin)=797.530 temperature=994.635 | | Etotal =1026.777 grad(E)=60.758 E(BOND)=231.505 E(ANGL)=425.274 | | E(IMPR)=100.917 E(VDW )=14.835 E(CDIH)=88.099 E(NOE )=166.148 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1730.379 E(kin)=826.221 temperature=1030.417 | | Etotal =904.158 grad(E)=60.687 E(BOND)=226.667 E(ANGL)=340.710 | | E(IMPR)=76.659 E(VDW )=15.568 E(CDIH)=80.406 E(NOE )=164.149 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1740.136 E(kin)=753.412 temperature=939.614 | | Etotal =986.724 grad(E)=58.865 E(BOND)=233.195 E(ANGL)=355.436 | | E(IMPR)=105.955 E(VDW )=15.796 E(CDIH)=90.840 E(NOE )=185.502 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1744.876 E(kin)=764.896 temperature=953.936 | | Etotal =979.980 grad(E)=57.909 E(BOND)=218.825 E(ANGL)=380.478 | | E(IMPR)=103.310 E(VDW )=19.474 E(CDIH)=93.606 E(NOE )=164.287 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1746.448 E(kin)=781.467 temperature=974.603 | | Etotal =964.981 grad(E)=62.120 E(BOND)=225.257 E(ANGL)=377.336 | | E(IMPR)=88.260 E(VDW )=17.891 E(CDIH)=97.231 E(NOE )=159.006 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1718.862 E(kin)=826.382 temperature=1030.617 | | Etotal =892.481 grad(E)=57.681 E(BOND)=219.964 E(ANGL)=370.538 | | E(IMPR)=79.665 E(VDW )=17.325 E(CDIH)=80.568 E(NOE )=124.421 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1698.773 E(kin)=834.525 temperature=1040.773 | | Etotal =864.248 grad(E)=56.313 E(BOND)=189.116 E(ANGL)=339.294 | | E(IMPR)=97.810 E(VDW )=16.881 E(CDIH)=89.818 E(NOE )=131.329 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1656.683 E(kin)=823.196 temperature=1026.645 | | Etotal =833.487 grad(E)=58.408 E(BOND)=204.428 E(ANGL)=355.277 | | E(IMPR)=74.168 E(VDW )=16.068 E(CDIH)=94.622 E(NOE )=88.924 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1590.850 E(kin)=803.420 temperature=1001.980 | | Etotal =787.430 grad(E)=58.614 E(BOND)=208.721 E(ANGL)=343.713 | | E(IMPR)=95.873 E(VDW )=13.996 E(CDIH)=84.227 E(NOE )=40.901 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1601.540 E(kin)=824.760 temperature=1028.595 | | Etotal =776.780 grad(E)=56.976 E(BOND)=220.131 E(ANGL)=319.712 | | E(IMPR)=94.524 E(VDW )=15.900 E(CDIH)=77.758 E(NOE )=48.753 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1593.339 E(kin)=822.681 temperature=1026.002 | | Etotal =770.659 grad(E)=56.089 E(BOND)=201.276 E(ANGL)=318.503 | | E(IMPR)=62.343 E(VDW )=20.084 E(CDIH)=95.680 E(NOE )=72.773 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1585.375 E(kin)=799.945 temperature=997.647 | | Etotal =785.430 grad(E)=57.844 E(BOND)=207.472 E(ANGL)=322.243 | | E(IMPR)=88.806 E(VDW )=24.974 E(CDIH)=84.186 E(NOE )=57.749 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1583.469 E(kin)=776.548 temperature=968.468 | | Etotal =806.921 grad(E)=56.421 E(BOND)=200.169 E(ANGL)=406.026 | | E(IMPR)=89.913 E(VDW )=22.030 E(CDIH)=61.134 E(NOE )=27.649 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1600.012 E(kin)=789.589 temperature=984.732 | | Etotal =810.422 grad(E)=58.789 E(BOND)=234.154 E(ANGL)=363.887 | | E(IMPR)=98.607 E(VDW )=17.407 E(CDIH)=66.071 E(NOE )=30.296 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1532.287 E(kin)=811.498 temperature=1012.056 | | Etotal =720.789 grad(E)=54.581 E(BOND)=187.957 E(ANGL)=323.263 | | E(IMPR)=85.814 E(VDW )=15.138 E(CDIH)=84.527 E(NOE )=24.090 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1572.210 E(kin)=815.624 temperature=1017.201 | | Etotal =756.587 grad(E)=54.734 E(BOND)=185.325 E(ANGL)=369.400 | | E(IMPR)=101.221 E(VDW )=15.778 E(CDIH)=67.695 E(NOE )=17.168 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1548.466 E(kin)=809.848 temperature=1009.998 | | Etotal =738.618 grad(E)=57.516 E(BOND)=211.761 E(ANGL)=320.005 | | E(IMPR)=91.586 E(VDW )=14.534 E(CDIH)=59.566 E(NOE )=41.167 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1532.219 E(kin)=803.881 temperature=1002.556 | | Etotal =728.338 grad(E)=54.615 E(BOND)=218.469 E(ANGL)=300.185 | | E(IMPR)=92.974 E(VDW )=19.589 E(CDIH)=65.941 E(NOE )=31.180 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1570.445 E(kin)=772.373 temperature=963.261 | | Etotal =798.072 grad(E)=59.250 E(BOND)=229.092 E(ANGL)=351.405 | | E(IMPR)=102.303 E(VDW )=19.430 E(CDIH)=65.595 E(NOE )=30.247 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1602.624 E(kin)=808.769 temperature=1008.652 | | Etotal =793.855 grad(E)=54.516 E(BOND)=225.450 E(ANGL)=337.539 | | E(IMPR)=79.268 E(VDW )=21.451 E(CDIH)=83.521 E(NOE )=46.627 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1592.715 E(kin)=807.382 temperature=1006.923 | | Etotal =785.333 grad(E)=57.258 E(BOND)=217.518 E(ANGL)=361.936 | | E(IMPR)=87.576 E(VDW )=23.835 E(CDIH)=68.395 E(NOE )=26.072 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1602.025 E(kin)=779.215 temperature=971.794 | | Etotal =822.810 grad(E)=58.067 E(BOND)=225.849 E(ANGL)=382.605 | | E(IMPR)=99.244 E(VDW )=26.578 E(CDIH)=68.325 E(NOE )=20.208 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1624.346 E(kin)=812.192 temperature=1012.921 | | Etotal =812.154 grad(E)=59.707 E(BOND)=231.325 E(ANGL)=360.707 | | E(IMPR)=94.861 E(VDW )=30.185 E(CDIH)=66.333 E(NOE )=28.744 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1605.925 E(kin)=793.320 temperature=989.385 | | Etotal =812.605 grad(E)=58.795 E(BOND)=242.064 E(ANGL)=342.459 | | E(IMPR)=77.661 E(VDW )=29.235 E(CDIH)=86.416 E(NOE )=34.768 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1612.723 E(kin)=863.038 temperature=1076.333 | | Etotal =749.685 grad(E)=56.631 E(BOND)=189.335 E(ANGL)=345.576 | | E(IMPR)=89.746 E(VDW )=32.233 E(CDIH)=78.789 E(NOE )=14.006 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1651.147 E(kin)=801.498 temperature=999.585 | | Etotal =849.649 grad(E)=59.224 E(BOND)=232.091 E(ANGL)=366.742 | | E(IMPR)=106.694 E(VDW )=35.288 E(CDIH)=93.099 E(NOE )=15.735 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1623.772 E(kin)=809.459 temperature=1009.513 | | Etotal =814.313 grad(E)=59.201 E(BOND)=237.949 E(ANGL)=346.963 | | E(IMPR)=90.093 E(VDW )=32.776 E(CDIH)=77.365 E(NOE )=29.167 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1542.795 E(kin)=768.133 temperature=957.973 | | Etotal =774.662 grad(E)=57.856 E(BOND)=202.708 E(ANGL)=357.413 | | E(IMPR)=92.022 E(VDW )=27.332 E(CDIH)=59.676 E(NOE )=35.511 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1564.936 E(kin)=775.865 temperature=967.617 | | Etotal =789.070 grad(E)=58.951 E(BOND)=221.807 E(ANGL)=370.440 | | E(IMPR)=89.395 E(VDW )=25.807 E(CDIH)=55.161 E(NOE )=26.460 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1527.644 E(kin)=809.677 temperature=1009.784 | | Etotal =717.967 grad(E)=57.405 E(BOND)=201.849 E(ANGL)=323.205 | | E(IMPR)=92.540 E(VDW )=27.039 E(CDIH)=53.627 E(NOE )=19.707 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1536.126 E(kin)=789.468 temperature=984.580 | | Etotal =746.659 grad(E)=59.368 E(BOND)=228.638 E(ANGL)=322.727 | | E(IMPR)=86.331 E(VDW )=26.917 E(CDIH)=57.476 E(NOE )=24.570 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1566.261 E(kin)=784.675 temperature=978.603 | | Etotal =781.586 grad(E)=59.685 E(BOND)=236.705 E(ANGL)=339.939 | | E(IMPR)=76.601 E(VDW )=30.234 E(CDIH)=73.460 E(NOE )=24.646 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1553.094 E(kin)=788.871 temperature=983.836 | | Etotal =764.224 grad(E)=55.728 E(BOND)=215.113 E(ANGL)=349.801 | | E(IMPR)=87.045 E(VDW )=34.086 E(CDIH)=57.780 E(NOE )=20.398 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1608.269 E(kin)=820.151 temperature=1022.846 | | Etotal =788.119 grad(E)=58.309 E(BOND)=228.359 E(ANGL)=371.597 | | E(IMPR)=76.278 E(VDW )=35.442 E(CDIH)=56.759 E(NOE )=19.684 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1623.907 E(kin)=830.857 temperature=1036.199 | | Etotal =793.050 grad(E)=60.211 E(BOND)=233.412 E(ANGL)=354.536 | | E(IMPR)=71.108 E(VDW )=34.247 E(CDIH)=68.509 E(NOE )=31.239 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1574.874 E(kin)=770.676 temperature=961.145 | | Etotal =804.197 grad(E)=61.753 E(BOND)=231.884 E(ANGL)=351.181 | | E(IMPR)=96.770 E(VDW )=32.808 E(CDIH)=60.123 E(NOE )=31.431 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1631.770 E(kin)=779.844 temperature=972.578 | | Etotal =851.927 grad(E)=60.852 E(BOND)=247.228 E(ANGL)=362.348 | | E(IMPR)=102.865 E(VDW )=28.936 E(CDIH)=63.324 E(NOE )=47.227 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1605.304 E(kin)=794.794 temperature=991.223 | | Etotal =810.510 grad(E)=60.838 E(BOND)=247.873 E(ANGL)=341.865 | | E(IMPR)=96.279 E(VDW )=24.291 E(CDIH)=63.646 E(NOE )=36.556 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1598.973 E(kin)=799.709 temperature=997.353 | | Etotal =799.264 grad(E)=60.667 E(BOND)=226.905 E(ANGL)=369.581 | | E(IMPR)=94.489 E(VDW )=25.873 E(CDIH)=56.768 E(NOE )=25.648 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1612.936 E(kin)=791.208 temperature=986.751 | | Etotal =821.728 grad(E)=61.008 E(BOND)=227.813 E(ANGL)=385.371 | | E(IMPR)=85.230 E(VDW )=25.356 E(CDIH)=59.230 E(NOE )=38.728 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1625.751 E(kin)=824.180 temperature=1027.872 | | Etotal =801.571 grad(E)=60.744 E(BOND)=230.815 E(ANGL)=388.472 | | E(IMPR)=81.842 E(VDW )=25.804 E(CDIH)=46.382 E(NOE )=28.256 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1590.513 E(kin)=835.341 temperature=1041.791 | | Etotal =755.172 grad(E)=59.937 E(BOND)=236.635 E(ANGL)=357.619 | | E(IMPR)=79.804 E(VDW )=24.390 E(CDIH)=42.858 E(NOE )=13.867 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1605.984 E(kin)=772.301 temperature=963.171 | | Etotal =833.683 grad(E)=64.367 E(BOND)=260.044 E(ANGL)=363.093 | | E(IMPR)=110.146 E(VDW )=24.428 E(CDIH)=41.608 E(NOE )=34.365 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1587.350 E(kin)=815.272 temperature=1016.762 | | Etotal =772.078 grad(E)=63.589 E(BOND)=243.408 E(ANGL)=368.693 | | E(IMPR)=71.052 E(VDW )=22.937 E(CDIH)=41.202 E(NOE )=24.788 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1577.692 E(kin)=761.457 temperature=949.647 | | Etotal =816.235 grad(E)=62.194 E(BOND)=269.730 E(ANGL)=373.819 | | E(IMPR)=82.218 E(VDW )=22.177 E(CDIH)=41.460 E(NOE )=26.831 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1552.455 E(kin)=818.775 temperature=1021.130 | | Etotal =733.680 grad(E)=58.821 E(BOND)=235.879 E(ANGL)=334.626 | | E(IMPR)=83.974 E(VDW )=22.783 E(CDIH)=38.775 E(NOE )=17.644 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1575.491 E(kin)=788.404 temperature=983.253 | | Etotal =787.088 grad(E)=64.283 E(BOND)=246.022 E(ANGL)=375.356 | | E(IMPR)=78.289 E(VDW )=24.174 E(CDIH)=41.106 E(NOE )=22.141 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1546.385 E(kin)=785.754 temperature=979.949 | | Etotal =760.630 grad(E)=60.072 E(BOND)=253.293 E(ANGL)=343.660 | | E(IMPR)=89.632 E(VDW )=26.176 E(CDIH)=27.286 E(NOE )=20.585 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1554.069 E(kin)=811.397 temperature=1011.930 | | Etotal =742.672 grad(E)=58.377 E(BOND)=205.850 E(ANGL)=381.283 | | E(IMPR)=83.220 E(VDW )=24.913 E(CDIH)=26.816 E(NOE )=20.589 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1533.293 E(kin)=810.069 temperature=1010.273 | | Etotal =723.224 grad(E)=57.023 E(BOND)=238.736 E(ANGL)=332.274 | | E(IMPR)=71.347 E(VDW )=27.484 E(CDIH)=38.301 E(NOE )=15.083 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1540.375 E(kin)=786.991 temperature=981.492 | | Etotal =753.384 grad(E)=58.974 E(BOND)=223.769 E(ANGL)=375.327 | | E(IMPR)=63.757 E(VDW )=31.362 E(CDIH)=43.562 E(NOE )=15.607 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1580.950 E(kin)=769.954 temperature=960.244 | | Etotal =810.995 grad(E)=59.568 E(BOND)=220.325 E(ANGL)=402.304 | | E(IMPR)=91.209 E(VDW )=31.596 E(CDIH)=47.920 E(NOE )=17.641 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1588.067 E(kin)=826.185 temperature=1030.373 | | Etotal =761.881 grad(E)=59.191 E(BOND)=213.275 E(ANGL)=373.263 | | E(IMPR)=83.856 E(VDW )=29.401 E(CDIH)=49.799 E(NOE )=12.288 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1620.092 E(kin)=781.806 temperature=975.025 | | Etotal =838.286 grad(E)=63.485 E(BOND)=258.387 E(ANGL)=390.400 | | E(IMPR)=91.858 E(VDW )=28.752 E(CDIH)=53.302 E(NOE )=15.586 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1589.198 E(kin)=778.836 temperature=971.321 | | Etotal =810.362 grad(E)=61.636 E(BOND)=263.060 E(ANGL)=382.362 | | E(IMPR)=69.380 E(VDW )=30.883 E(CDIH)=40.657 E(NOE )=24.019 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1608.734 E(kin)=786.746 temperature=981.186 | | Etotal =821.988 grad(E)=61.322 E(BOND)=208.571 E(ANGL)=423.348 | | E(IMPR)=111.246 E(VDW )=31.018 E(CDIH)=36.182 E(NOE )=11.624 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1591.459 E(kin)=799.912 temperature=997.606 | | Etotal =791.547 grad(E)=61.537 E(BOND)=225.296 E(ANGL)=362.894 | | E(IMPR)=110.272 E(VDW )=29.605 E(CDIH)=40.549 E(NOE )=22.932 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1589.432 E(kin)=737.846 temperature=920.200 | | Etotal =851.586 grad(E)=63.161 E(BOND)=279.962 E(ANGL)=391.465 | | E(IMPR)=89.855 E(VDW )=26.451 E(CDIH)=37.215 E(NOE )=26.639 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1595.915 E(kin)=794.949 temperature=991.417 | | Etotal =800.965 grad(E)=59.246 E(BOND)=221.177 E(ANGL)=405.200 | | E(IMPR)=81.167 E(VDW )=22.103 E(CDIH)=43.691 E(NOE )=27.628 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1555.138 E(kin)=848.027 temperature=1057.613 | | Etotal =707.111 grad(E)=56.989 E(BOND)=190.921 E(ANGL)=362.788 | | E(IMPR)=72.652 E(VDW )=19.942 E(CDIH)=37.179 E(NOE )=23.628 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1562.613 E(kin)=786.139 temperature=980.429 | | Etotal =776.475 grad(E)=61.160 E(BOND)=231.796 E(ANGL)=390.889 | | E(IMPR)=81.157 E(VDW )=19.785 E(CDIH)=31.243 E(NOE )=21.604 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1565.451 E(kin)=816.032 temperature=1017.711 | | Etotal =749.419 grad(E)=60.827 E(BOND)=234.911 E(ANGL)=335.350 | | E(IMPR)=84.307 E(VDW )=22.036 E(CDIH)=32.589 E(NOE )=40.225 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1520.199 E(kin)=796.051 temperature=992.791 | | Etotal =724.148 grad(E)=58.360 E(BOND)=232.464 E(ANGL)=336.397 | | E(IMPR)=82.654 E(VDW )=23.802 E(CDIH)=31.867 E(NOE )=16.963 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1572.255 E(kin)=776.784 temperature=968.762 | | Etotal =795.471 grad(E)=61.341 E(BOND)=232.311 E(ANGL)=411.136 | | E(IMPR)=57.930 E(VDW )=26.982 E(CDIH)=49.315 E(NOE )=17.797 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1605.226 E(kin)=790.670 temperature=986.080 | | Etotal =814.556 grad(E)=62.416 E(BOND)=228.147 E(ANGL)=382.295 | | E(IMPR)=91.534 E(VDW )=29.702 E(CDIH)=68.135 E(NOE )=14.743 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1584.551 E(kin)=798.953 temperature=996.410 | | Etotal =785.598 grad(E)=61.453 E(BOND)=237.710 E(ANGL)=377.476 | | E(IMPR)=70.584 E(VDW )=29.126 E(CDIH)=51.641 E(NOE )=19.062 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1620.493 E(kin)=776.358 temperature=968.231 | | Etotal =844.136 grad(E)=63.565 E(BOND)=249.368 E(ANGL)=412.091 | | E(IMPR)=87.692 E(VDW )=30.027 E(CDIH)=40.834 E(NOE )=24.123 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1604.484 E(kin)=825.567 temperature=1029.601 | | Etotal =778.917 grad(E)=62.760 E(BOND)=228.846 E(ANGL)=352.829 | | E(IMPR)=107.474 E(VDW )=27.462 E(CDIH)=38.788 E(NOE )=23.518 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1587.871 E(kin)=803.939 temperature=1002.629 | | Etotal =783.932 grad(E)=61.379 E(BOND)=266.474 E(ANGL)=344.960 | | E(IMPR)=91.441 E(VDW )=28.111 E(CDIH)=36.186 E(NOE )=16.758 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1578.862 E(kin)=808.402 temperature=1008.194 | | Etotal =770.461 grad(E)=60.969 E(BOND)=230.955 E(ANGL)=363.420 | | E(IMPR)=96.455 E(VDW )=25.482 E(CDIH)=28.930 E(NOE )=25.218 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1560.796 E(kin)=782.762 temperature=976.218 | | Etotal =778.034 grad(E)=62.304 E(BOND)=230.804 E(ANGL)=378.975 | | E(IMPR)=91.280 E(VDW )=22.828 E(CDIH)=27.361 E(NOE )=26.787 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1563.694 E(kin)=826.026 temperature=1030.174 | | Etotal =737.668 grad(E)=58.549 E(BOND)=228.646 E(ANGL)=365.072 | | E(IMPR)=68.911 E(VDW )=21.371 E(CDIH)=36.892 E(NOE )=16.776 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1563.166 E(kin)=780.410 temperature=973.284 | | Etotal =782.757 grad(E)=59.854 E(BOND)=218.462 E(ANGL)=408.341 | | E(IMPR)=82.995 E(VDW )=21.118 E(CDIH)=41.864 E(NOE )=9.977 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1605.835 E(kin)=801.486 temperature=999.568 | | Etotal =804.349 grad(E)=60.353 E(BOND)=244.598 E(ANGL)=370.956 | | E(IMPR)=96.753 E(VDW )=19.810 E(CDIH)=43.847 E(NOE )=28.384 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1602.752 E(kin)=830.727 temperature=1036.037 | | Etotal =772.026 grad(E)=61.641 E(BOND)=242.121 E(ANGL)=373.045 | | E(IMPR)=82.563 E(VDW )=19.317 E(CDIH)=34.217 E(NOE )=20.762 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1600.461 E(kin)=833.495 temperature=1039.488 | | Etotal =766.966 grad(E)=61.831 E(BOND)=245.934 E(ANGL)=363.130 | | E(IMPR)=84.561 E(VDW )=18.455 E(CDIH)=29.319 E(NOE )=25.565 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1582.315 E(kin)=834.805 temperature=1041.122 | | Etotal =747.510 grad(E)=60.314 E(BOND)=241.561 E(ANGL)=340.766 | | E(IMPR)=82.180 E(VDW )=16.694 E(CDIH)=34.119 E(NOE )=32.191 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1562.389 E(kin)=789.854 temperature=985.063 | | Etotal =772.534 grad(E)=62.915 E(BOND)=238.348 E(ANGL)=364.677 | | E(IMPR)=100.452 E(VDW )=14.592 E(CDIH)=37.422 E(NOE )=17.044 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1561.982 E(kin)=805.118 temperature=1004.098 | | Etotal =756.865 grad(E)=60.757 E(BOND)=231.208 E(ANGL)=367.574 | | E(IMPR)=90.722 E(VDW )=13.046 E(CDIH)=31.249 E(NOE )=23.066 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1565.718 E(kin)=846.202 temperature=1055.336 | | Etotal =719.516 grad(E)=57.386 E(BOND)=185.306 E(ANGL)=378.206 | | E(IMPR)=88.876 E(VDW )=14.165 E(CDIH)=34.136 E(NOE )=18.827 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1565.075 E(kin)=788.601 temperature=983.499 | | Etotal =776.475 grad(E)=61.908 E(BOND)=256.672 E(ANGL)=367.487 | | E(IMPR)=81.164 E(VDW )=15.326 E(CDIH)=41.130 E(NOE )=14.695 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1596.102 E(kin)=807.926 temperature=1007.601 | | Etotal =788.176 grad(E)=63.387 E(BOND)=268.221 E(ANGL)=371.833 | | E(IMPR)=78.763 E(VDW )=16.359 E(CDIH)=36.755 E(NOE )=16.245 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1559.478 E(kin)=753.363 temperature=939.552 | | Etotal =806.116 grad(E)=62.515 E(BOND)=235.227 E(ANGL)=400.653 | | E(IMPR)=85.436 E(VDW )=16.684 E(CDIH)=48.595 E(NOE )=19.521 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1585.895 E(kin)=801.233 temperature=999.253 | | Etotal =784.662 grad(E)=63.360 E(BOND)=255.314 E(ANGL)=352.605 | | E(IMPR)=82.915 E(VDW )=14.124 E(CDIH)=42.926 E(NOE )=36.778 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1588.847 E(kin)=787.111 temperature=981.641 | | Etotal =801.736 grad(E)=63.008 E(BOND)=252.362 E(ANGL)=370.925 | | E(IMPR)=93.659 E(VDW )=13.795 E(CDIH)=42.279 E(NOE )=28.716 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1615.892 E(kin)=796.394 temperature=993.219 | | Etotal =819.498 grad(E)=64.063 E(BOND)=286.769 E(ANGL)=345.890 | | E(IMPR)=103.864 E(VDW )=13.844 E(CDIH)=45.511 E(NOE )=23.619 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1602.029 E(kin)=776.168 temperature=967.993 | | Etotal =825.861 grad(E)=65.088 E(BOND)=267.428 E(ANGL)=378.951 | | E(IMPR)=93.688 E(VDW )=14.949 E(CDIH)=51.624 E(NOE )=19.221 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1593.502 E(kin)=794.387 temperature=990.715 | | Etotal =799.116 grad(E)=64.802 E(BOND)=248.161 E(ANGL)=386.165 | | E(IMPR)=77.751 E(VDW )=14.241 E(CDIH)=48.594 E(NOE )=24.204 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1583.868 E(kin)=821.921 temperature=1025.054 | | Etotal =761.948 grad(E)=62.815 E(BOND)=223.338 E(ANGL)=373.363 | | E(IMPR)=87.892 E(VDW )=15.597 E(CDIH)=42.885 E(NOE )=18.872 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1600.495 E(kin)=795.492 temperature=992.094 | | Etotal =805.003 grad(E)=62.334 E(BOND)=224.952 E(ANGL)=417.805 | | E(IMPR)=93.510 E(VDW )=15.801 E(CDIH)=35.365 E(NOE )=17.570 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1585.064 E(kin)=858.431 temperature=1070.588 | | Etotal =726.633 grad(E)=60.112 E(BOND)=212.264 E(ANGL)=365.224 | | E(IMPR)=75.861 E(VDW )=15.334 E(CDIH)=38.645 E(NOE )=19.305 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1559.811 E(kin)=830.574 temperature=1035.846 | | Etotal =729.237 grad(E)=61.561 E(BOND)=251.054 E(ANGL)=333.853 | | E(IMPR)=67.242 E(VDW )=15.851 E(CDIH)=41.879 E(NOE )=19.358 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1585.419 E(kin)=819.714 temperature=1022.302 | | Etotal =765.705 grad(E)=61.499 E(BOND)=277.756 E(ANGL)=334.125 | | E(IMPR)=89.224 E(VDW )=17.297 E(CDIH)=32.633 E(NOE )=14.671 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1593.891 E(kin)=790.951 temperature=986.431 | | Etotal =802.939 grad(E)=64.034 E(BOND)=252.447 E(ANGL)=382.999 | | E(IMPR)=86.616 E(VDW )=17.959 E(CDIH)=36.531 E(NOE )=26.388 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1617.018 E(kin)=835.533 temperature=1042.030 | | Etotal =781.485 grad(E)=60.072 E(BOND)=252.523 E(ANGL)=358.612 | | E(IMPR)=89.430 E(VDW )=18.100 E(CDIH)=47.233 E(NOE )=15.587 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1602.247 E(kin)=810.304 temperature=1010.567 | | Etotal =791.943 grad(E)=61.751 E(BOND)=209.935 E(ANGL)=418.143 | | E(IMPR)=77.327 E(VDW )=16.686 E(CDIH)=50.211 E(NOE )=19.642 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1627.875 E(kin)=838.902 temperature=1046.232 | | Etotal =788.973 grad(E)=61.685 E(BOND)=263.355 E(ANGL)=331.500 | | E(IMPR)=102.371 E(VDW )=16.629 E(CDIH)=53.165 E(NOE )=21.954 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1617.959 E(kin)=827.632 temperature=1032.176 | | Etotal =790.327 grad(E)=62.935 E(BOND)=246.099 E(ANGL)=359.825 | | E(IMPR)=100.392 E(VDW )=17.161 E(CDIH)=38.781 E(NOE )=28.070 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1607.511 E(kin)=781.228 temperature=974.304 | | Etotal =826.283 grad(E)=64.223 E(BOND)=235.867 E(ANGL)=403.225 | | E(IMPR)=116.495 E(VDW )=16.217 E(CDIH)=38.232 E(NOE )=16.247 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1593.495 E(kin)=798.300 temperature=995.596 | | Etotal =795.194 grad(E)=62.756 E(BOND)=235.394 E(ANGL)=395.442 | | E(IMPR)=75.803 E(VDW )=17.448 E(CDIH)=44.587 E(NOE )=26.521 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1607.960 E(kin)=786.298 temperature=980.627 | | Etotal =821.662 grad(E)=62.891 E(BOND)=259.085 E(ANGL)=386.769 | | E(IMPR)=76.423 E(VDW )=16.387 E(CDIH)=51.605 E(NOE )=31.394 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1583.934 E(kin)=791.413 temperature=987.006 | | Etotal =792.521 grad(E)=62.430 E(BOND)=265.066 E(ANGL)=348.516 | | E(IMPR)=88.173 E(VDW )=16.103 E(CDIH)=42.818 E(NOE )=31.844 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1619.784 E(kin)=771.542 temperature=962.224 | | Etotal =848.243 grad(E)=64.397 E(BOND)=288.788 E(ANGL)=373.791 | | E(IMPR)=87.803 E(VDW )=16.709 E(CDIH)=50.016 E(NOE )=31.136 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1631.077 E(kin)=815.917 temperature=1017.567 | | Etotal =815.159 grad(E)=62.242 E(BOND)=259.400 E(ANGL)=380.680 | | E(IMPR)=89.567 E(VDW )=15.883 E(CDIH)=56.319 E(NOE )=13.310 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1577.222 E(kin)=817.588 temperature=1019.650 | | Etotal =759.634 grad(E)=62.012 E(BOND)=258.007 E(ANGL)=320.687 | | E(IMPR)=106.453 E(VDW )=17.137 E(CDIH)=37.079 E(NOE )=20.272 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1605.842 E(kin)=823.222 temperature=1026.676 | | Etotal =782.620 grad(E)=58.970 E(BOND)=226.134 E(ANGL)=399.923 | | E(IMPR)=84.820 E(VDW )=19.540 E(CDIH)=38.770 E(NOE )=13.433 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1640.349 E(kin)=843.017 temperature=1051.364 | | Etotal =797.332 grad(E)=62.198 E(BOND)=243.075 E(ANGL)=388.733 | | E(IMPR)=71.444 E(VDW )=19.585 E(CDIH)=50.952 E(NOE )=23.543 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1605.115 E(kin)=807.251 temperature=1006.758 | | Etotal =797.864 grad(E)=63.591 E(BOND)=236.999 E(ANGL)=396.027 | | E(IMPR)=81.164 E(VDW )=19.743 E(CDIH)=52.956 E(NOE )=10.975 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1622.766 E(kin)=765.273 temperature=954.406 | | Etotal =857.493 grad(E)=66.308 E(BOND)=275.825 E(ANGL)=415.625 | | E(IMPR)=79.179 E(VDW )=20.270 E(CDIH)=47.893 E(NOE )=18.700 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1623.204 E(kin)=795.179 temperature=991.703 | | Etotal =828.025 grad(E)=63.277 E(BOND)=264.575 E(ANGL)=371.183 | | E(IMPR)=95.906 E(VDW )=20.006 E(CDIH)=57.707 E(NOE )=18.648 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1660.571 E(kin)=827.698 temperature=1032.259 | | Etotal =832.873 grad(E)=65.447 E(BOND)=242.884 E(ANGL)=404.120 | | E(IMPR)=71.251 E(VDW )=19.759 E(CDIH)=66.056 E(NOE )=28.803 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1650.741 E(kin)=821.741 temperature=1024.830 | | Etotal =829.000 grad(E)=61.859 E(BOND)=244.422 E(ANGL)=421.788 | | E(IMPR)=61.191 E(VDW )=17.667 E(CDIH)=59.193 E(NOE )=24.740 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1644.329 E(kin)=762.091 temperature=950.438 | | Etotal =882.238 grad(E)=67.652 E(BOND)=266.812 E(ANGL)=429.092 | | E(IMPR)=95.314 E(VDW )=16.865 E(CDIH)=43.517 E(NOE )=30.637 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1616.721 E(kin)=795.199 temperature=991.728 | | Etotal =821.522 grad(E)=63.883 E(BOND)=245.303 E(ANGL)=424.817 | | E(IMPR)=70.979 E(VDW )=16.897 E(CDIH)=52.742 E(NOE )=10.785 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1611.633 E(kin)=761.286 temperature=949.434 | | Etotal =850.346 grad(E)=66.811 E(BOND)=269.188 E(ANGL)=413.621 | | E(IMPR)=83.249 E(VDW )=19.471 E(CDIH)=53.077 E(NOE )=11.740 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1639.619 E(kin)=816.709 temperature=1018.554 | | Etotal =822.911 grad(E)=64.767 E(BOND)=271.321 E(ANGL)=354.338 | | E(IMPR)=101.893 E(VDW )=22.300 E(CDIH)=58.937 E(NOE )=14.121 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1638.376 E(kin)=793.859 temperature=990.057 | | Etotal =844.517 grad(E)=66.025 E(BOND)=294.865 E(ANGL)=375.395 | | E(IMPR)=84.569 E(VDW )=19.929 E(CDIH)=65.130 E(NOE )=4.628 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1652.645 E(kin)=811.319 temperature=1011.832 | | Etotal =841.326 grad(E)=63.829 E(BOND)=239.455 E(ANGL)=424.185 | | E(IMPR)=84.697 E(VDW )=18.113 E(CDIH)=52.270 E(NOE )=22.606 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1636.968 E(kin)=826.088 temperature=1030.251 | | Etotal =810.880 grad(E)=65.693 E(BOND)=258.878 E(ANGL)=374.396 | | E(IMPR)=87.549 E(VDW )=17.443 E(CDIH)=48.628 E(NOE )=23.986 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1624.739 E(kin)=813.703 temperature=1014.805 | | Etotal =811.036 grad(E)=64.450 E(BOND)=259.379 E(ANGL)=378.281 | | E(IMPR)=93.436 E(VDW )=16.541 E(CDIH)=43.932 E(NOE )=19.467 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1609.190 E(kin)=815.252 temperature=1016.737 | | Etotal =793.939 grad(E)=63.853 E(BOND)=268.184 E(ANGL)=383.273 | | E(IMPR)=56.287 E(VDW )=17.370 E(CDIH)=45.660 E(NOE )=23.166 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1584.793 E(kin)=815.838 temperature=1017.469 | | Etotal =768.955 grad(E)=63.190 E(BOND)=237.671 E(ANGL)=370.160 | | E(IMPR)=90.034 E(VDW )=17.549 E(CDIH)=39.489 E(NOE )=14.052 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1599.133 E(kin)=783.703 temperature=977.391 | | Etotal =815.430 grad(E)=64.822 E(BOND)=253.572 E(ANGL)=376.772 | | E(IMPR)=104.798 E(VDW )=20.453 E(CDIH)=36.709 E(NOE )=23.126 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1614.852 E(kin)=813.978 temperature=1015.149 | | Etotal =800.874 grad(E)=65.367 E(BOND)=250.093 E(ANGL)=382.785 | | E(IMPR)=96.247 E(VDW )=20.412 E(CDIH)=33.903 E(NOE )=17.433 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1633.003 E(kin)=825.419 temperature=1029.417 | | Etotal =807.583 grad(E)=63.769 E(BOND)=250.423 E(ANGL)=392.119 | | E(IMPR)=97.756 E(VDW )=18.393 E(CDIH)=35.974 E(NOE )=12.918 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1600.516 E(kin)=772.090 temperature=962.908 | | Etotal =828.426 grad(E)=65.974 E(BOND)=266.952 E(ANGL)=388.158 | | E(IMPR)=99.347 E(VDW )=15.186 E(CDIH)=36.428 E(NOE )=22.355 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1639.420 E(kin)=794.674 temperature=991.073 | | Etotal =844.746 grad(E)=66.414 E(BOND)=293.523 E(ANGL)=374.051 | | E(IMPR)=84.334 E(VDW )=15.916 E(CDIH)=39.603 E(NOE )=37.320 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1651.524 E(kin)=804.755 temperature=1003.645 | | Etotal =846.769 grad(E)=65.790 E(BOND)=297.009 E(ANGL)=393.025 | | E(IMPR)=77.046 E(VDW )=17.139 E(CDIH)=37.286 E(NOE )=25.264 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1603.858 E(kin)=789.973 temperature=985.211 | | Etotal =813.885 grad(E)=67.209 E(BOND)=290.157 E(ANGL)=372.119 | | E(IMPR)=70.692 E(VDW )=16.037 E(CDIH)=45.936 E(NOE )=18.944 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1581.876 E(kin)=803.385 temperature=1001.938 | | Etotal =778.491 grad(E)=63.798 E(BOND)=236.876 E(ANGL)=381.062 | | E(IMPR)=73.202 E(VDW )=16.315 E(CDIH)=51.061 E(NOE )=19.975 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1639.715 E(kin)=802.905 temperature=1001.338 | | Etotal =836.811 grad(E)=65.383 E(BOND)=266.432 E(ANGL)=405.174 | | E(IMPR)=84.528 E(VDW )=17.562 E(CDIH)=51.346 E(NOE )=11.769 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1611.345 E(kin)=801.251 temperature=999.276 | | Etotal =810.094 grad(E)=65.110 E(BOND)=254.028 E(ANGL)=410.251 | | E(IMPR)=75.065 E(VDW )=14.989 E(CDIH)=39.148 E(NOE )=16.614 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1593.102 E(kin)=827.556 temperature=1032.081 | | Etotal =765.547 grad(E)=62.319 E(BOND)=254.740 E(ANGL)=361.343 | | E(IMPR)=84.747 E(VDW )=14.377 E(CDIH)=33.965 E(NOE )=16.375 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1595.390 E(kin)=800.269 temperature=998.051 | | Etotal =795.121 grad(E)=65.063 E(BOND)=234.334 E(ANGL)=388.599 | | E(IMPR)=93.927 E(VDW )=16.519 E(CDIH)=37.460 E(NOE )=24.281 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1634.391 E(kin)=778.580 temperature=971.002 | | Etotal =855.811 grad(E)=65.046 E(BOND)=258.556 E(ANGL)=377.915 | | E(IMPR)=121.193 E(VDW )=18.768 E(CDIH)=30.703 E(NOE )=48.677 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1642.075 E(kin)=806.666 temperature=1006.029 | | Etotal =835.409 grad(E)=64.629 E(BOND)=252.610 E(ANGL)=406.224 | | E(IMPR)=102.966 E(VDW )=17.959 E(CDIH)=37.068 E(NOE )=18.582 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1609.373 E(kin)=837.434 temperature=1044.401 | | Etotal =771.939 grad(E)=62.671 E(BOND)=233.693 E(ANGL)=384.006 | | E(IMPR)=81.923 E(VDW )=18.326 E(CDIH)=37.814 E(NOE )=16.178 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1605.648 E(kin)=803.949 temperature=1002.640 | | Etotal =801.699 grad(E)=64.077 E(BOND)=239.463 E(ANGL)=391.162 | | E(IMPR)=103.807 E(VDW )=17.073 E(CDIH)=35.749 E(NOE )=14.445 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1602.036 E(kin)=798.764 temperature=996.174 | | Etotal =803.273 grad(E)=63.487 E(BOND)=286.974 E(ANGL)=362.340 | | E(IMPR)=83.015 E(VDW )=16.420 E(CDIH)=37.434 E(NOE )=17.090 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1611.724 E(kin)=769.019 temperature=959.078 | | Etotal =842.705 grad(E)=63.299 E(BOND)=234.609 E(ANGL)=427.618 | | E(IMPR)=93.574 E(VDW )=16.625 E(CDIH)=45.908 E(NOE )=24.370 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1630.761 E(kin)=803.245 temperature=1001.763 | | Etotal =827.516 grad(E)=66.698 E(BOND)=279.531 E(ANGL)=380.296 | | E(IMPR)=85.505 E(VDW )=15.842 E(CDIH)=35.035 E(NOE )=31.309 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1617.025 E(kin)=782.606 temperature=976.023 | | Etotal =834.419 grad(E)=65.921 E(BOND)=271.720 E(ANGL)=422.886 | | E(IMPR)=58.308 E(VDW )=14.536 E(CDIH)=31.909 E(NOE )=35.061 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1591.342 E(kin)=804.096 temperature=1002.825 | | Etotal =787.246 grad(E)=62.166 E(BOND)=249.365 E(ANGL)=376.651 | | E(IMPR)=88.941 E(VDW )=13.661 E(CDIH)=32.261 E(NOE )=26.367 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1603.129 E(kin)=796.540 temperature=993.401 | | Etotal =806.589 grad(E)=65.494 E(BOND)=275.386 E(ANGL)=390.476 | | E(IMPR)=76.445 E(VDW )=16.221 E(CDIH)=28.811 E(NOE )=19.250 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1603.440 E(kin)=785.890 temperature=980.119 | | Etotal =817.550 grad(E)=64.675 E(BOND)=238.090 E(ANGL)=382.947 | | E(IMPR)=104.958 E(VDW )=19.345 E(CDIH)=29.698 E(NOE )=42.512 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1617.705 E(kin)=767.283 temperature=956.914 | | Etotal =850.422 grad(E)=65.380 E(BOND)=262.464 E(ANGL)=410.737 | | E(IMPR)=77.199 E(VDW )=21.445 E(CDIH)=40.820 E(NOE )=37.756 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1597.128 E(kin)=782.624 temperature=976.045 | | Etotal =814.504 grad(E)=64.147 E(BOND)=258.389 E(ANGL)=385.727 | | E(IMPR)=95.898 E(VDW )=20.482 E(CDIH)=39.592 E(NOE )=14.416 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1638.483 E(kin)=782.935 temperature=976.433 | | Etotal =855.548 grad(E)=63.193 E(BOND)=266.821 E(ANGL)=414.854 | | E(IMPR)=100.201 E(VDW )=19.993 E(CDIH)=36.988 E(NOE )=16.690 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1642.527 E(kin)=817.307 temperature=1019.300 | | Etotal =825.220 grad(E)=65.111 E(BOND)=269.879 E(ANGL)=407.822 | | E(IMPR)=79.958 E(VDW )=20.378 E(CDIH)=31.741 E(NOE )=15.441 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1602.791 E(kin)=794.693 temperature=991.097 | | Etotal =808.097 grad(E)=62.083 E(BOND)=250.353 E(ANGL)=393.401 | | E(IMPR)=84.760 E(VDW )=20.551 E(CDIH)=33.723 E(NOE )=25.309 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1625.405 E(kin)=771.784 temperature=962.527 | | Etotal =853.621 grad(E)=65.620 E(BOND)=261.397 E(ANGL)=408.684 | | E(IMPR)=100.825 E(VDW )=22.358 E(CDIH)=39.631 E(NOE )=20.727 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1611.768 E(kin)=847.473 temperature=1056.921 | | Etotal =764.295 grad(E)=64.485 E(BOND)=258.028 E(ANGL)=368.316 | | E(IMPR)=69.418 E(VDW )=20.282 E(CDIH)=32.726 E(NOE )=15.526 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1625.964 E(kin)=832.768 temperature=1038.582 | | Etotal =793.196 grad(E)=61.649 E(BOND)=267.885 E(ANGL)=367.920 | | E(IMPR)=80.900 E(VDW )=20.135 E(CDIH)=32.288 E(NOE )=24.068 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1602.775 E(kin)=762.122 temperature=950.476 | | Etotal =840.654 grad(E)=65.218 E(BOND)=273.143 E(ANGL)=413.120 | | E(IMPR)=81.090 E(VDW )=20.222 E(CDIH)=35.312 E(NOE )=17.766 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1633.128 E(kin)=813.126 temperature=1014.086 | | Etotal =820.002 grad(E)=64.385 E(BOND)=232.090 E(ANGL)=418.695 | | E(IMPR)=95.353 E(VDW )=20.438 E(CDIH)=40.830 E(NOE )=12.596 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1626.454 E(kin)=778.285 temperature=970.634 | | Etotal =848.169 grad(E)=66.963 E(BOND)=280.334 E(ANGL)=408.188 | | E(IMPR)=71.181 E(VDW )=19.765 E(CDIH)=40.489 E(NOE )=28.212 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1632.015 E(kin)=807.200 temperature=1006.695 | | Etotal =824.815 grad(E)=66.084 E(BOND)=273.359 E(ANGL)=371.469 | | E(IMPR)=72.593 E(VDW )=17.588 E(CDIH)=46.850 E(NOE )=42.955 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1622.891 E(kin)=813.655 temperature=1014.746 | | Etotal =809.236 grad(E)=66.052 E(BOND)=272.558 E(ANGL)=380.289 | | E(IMPR)=75.902 E(VDW )=17.822 E(CDIH)=32.787 E(NOE )=29.877 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1647.804 E(kin)=876.764 temperature=1093.451 | | Etotal =771.041 grad(E)=61.103 E(BOND)=235.863 E(ANGL)=380.605 | | E(IMPR)=80.090 E(VDW )=17.862 E(CDIH)=31.247 E(NOE )=25.375 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1637.368 E(kin)=821.912 temperature=1025.043 | | Etotal =815.456 grad(E)=68.115 E(BOND)=303.524 E(ANGL)=362.265 | | E(IMPR)=86.146 E(VDW )=18.963 E(CDIH)=28.942 E(NOE )=15.615 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1616.282 E(kin)=788.108 temperature=982.885 | | Etotal =828.174 grad(E)=67.047 E(BOND)=294.023 E(ANGL)=373.408 | | E(IMPR)=91.468 E(VDW )=18.883 E(CDIH)=24.814 E(NOE )=25.578 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1624.838 E(kin)=841.887 temperature=1049.954 | | Etotal =782.951 grad(E)=67.036 E(BOND)=264.701 E(ANGL)=339.355 | | E(IMPR)=92.792 E(VDW )=17.470 E(CDIH)=47.436 E(NOE )=21.197 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1625.051 E(kin)=798.402 temperature=995.723 | | Etotal =826.648 grad(E)=65.955 E(BOND)=257.731 E(ANGL)=392.395 | | E(IMPR)=100.566 E(VDW )=17.024 E(CDIH)=36.846 E(NOE )=22.087 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1624.334 E(kin)=826.141 temperature=1030.317 | | Etotal =798.194 grad(E)=68.515 E(BOND)=283.113 E(ANGL)=374.286 | | E(IMPR)=67.591 E(VDW )=17.632 E(CDIH)=28.389 E(NOE )=27.183 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1608.076 E(kin)=768.462 temperature=958.383 | | Etotal =839.615 grad(E)=70.393 E(BOND)=299.097 E(ANGL)=394.047 | | E(IMPR)=80.077 E(VDW )=16.802 E(CDIH)=33.417 E(NOE )=16.174 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1600.543 E(kin)=787.524 temperature=982.157 | | Etotal =813.019 grad(E)=65.782 E(BOND)=255.881 E(ANGL)=392.673 | | E(IMPR)=79.383 E(VDW )=16.096 E(CDIH)=41.354 E(NOE )=27.632 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1576.617 E(kin)=773.007 temperature=964.051 | | Etotal =803.610 grad(E)=67.397 E(BOND)=283.208 E(ANGL)=353.429 | | E(IMPR)=75.326 E(VDW )=17.429 E(CDIH)=43.188 E(NOE )=31.030 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1593.702 E(kin)=797.858 temperature=995.044 | | Etotal =795.844 grad(E)=64.643 E(BOND)=234.448 E(ANGL)=414.920 | | E(IMPR)=81.191 E(VDW )=18.092 E(CDIH)=34.412 E(NOE )=12.781 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1608.557 E(kin)=818.911 temperature=1021.300 | | Etotal =789.646 grad(E)=65.884 E(BOND)=252.501 E(ANGL)=371.861 | | E(IMPR)=93.327 E(VDW )=20.643 E(CDIH)=29.001 E(NOE )=22.314 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1613.762 E(kin)=808.628 temperature=1008.476 | | Etotal =805.134 grad(E)=63.977 E(BOND)=287.359 E(ANGL)=363.889 | | E(IMPR)=87.772 E(VDW )=22.185 E(CDIH)=26.870 E(NOE )=17.058 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1621.881 E(kin)=803.196 temperature=1001.701 | | Etotal =818.685 grad(E)=66.564 E(BOND)=273.802 E(ANGL)=388.433 | | E(IMPR)=76.046 E(VDW )=21.852 E(CDIH)=25.622 E(NOE )=32.930 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1615.962 E(kin)=778.151 temperature=970.466 | | Etotal =837.811 grad(E)=64.985 E(BOND)=286.057 E(ANGL)=395.899 | | E(IMPR)=83.768 E(VDW )=22.206 E(CDIH)=37.727 E(NOE )=12.153 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1629.700 E(kin)=805.497 temperature=1004.571 | | Etotal =824.203 grad(E)=68.005 E(BOND)=296.402 E(ANGL)=371.399 | | E(IMPR)=84.266 E(VDW )=19.610 E(CDIH)=40.785 E(NOE )=11.741 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1609.240 E(kin)=770.525 temperature=960.956 | | Etotal =838.715 grad(E)=65.520 E(BOND)=262.631 E(ANGL)=412.582 | | E(IMPR)=85.587 E(VDW )=20.252 E(CDIH)=35.065 E(NOE )=22.597 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1654.259 E(kin)=855.267 temperature=1066.641 | | Etotal =798.993 grad(E)=64.828 E(BOND)=256.877 E(ANGL)=387.550 | | E(IMPR)=73.200 E(VDW )=20.185 E(CDIH)=34.597 E(NOE )=26.584 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1642.514 E(kin)=790.194 temperature=985.486 | | Etotal =852.320 grad(E)=68.724 E(BOND)=292.487 E(ANGL)=401.422 | | E(IMPR)=85.214 E(VDW )=17.766 E(CDIH)=35.171 E(NOE )=20.260 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1638.904 E(kin)=783.345 temperature=976.945 | | Etotal =855.559 grad(E)=67.137 E(BOND)=276.644 E(ANGL)=375.985 | | E(IMPR)=111.838 E(VDW )=20.079 E(CDIH)=41.805 E(NOE )=29.208 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1641.884 E(kin)=826.111 temperature=1030.280 | | Etotal =815.773 grad(E)=66.962 E(BOND)=285.850 E(ANGL)=380.264 | | E(IMPR)=72.461 E(VDW )=22.092 E(CDIH)=41.452 E(NOE )=13.655 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1622.673 E(kin)=776.555 temperature=968.477 | | Etotal =846.118 grad(E)=67.681 E(BOND)=343.195 E(ANGL)=351.988 | | E(IMPR)=79.970 E(VDW )=21.443 E(CDIH)=38.115 E(NOE )=11.407 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1622.504 E(kin)=800.756 temperature=998.658 | | Etotal =821.748 grad(E)=69.451 E(BOND)=304.849 E(ANGL)=366.615 | | E(IMPR)=77.662 E(VDW )=21.154 E(CDIH)=34.250 E(NOE )=17.218 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1621.352 E(kin)=788.827 temperature=983.782 | | Etotal =832.525 grad(E)=67.778 E(BOND)=312.105 E(ANGL)=371.652 | | E(IMPR)=63.190 E(VDW )=19.865 E(CDIH)=37.819 E(NOE )=27.895 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1622.826 E(kin)=779.026 temperature=971.558 | | Etotal =843.800 grad(E)=67.729 E(BOND)=302.885 E(ANGL)=386.595 | | E(IMPR)=74.252 E(VDW )=19.476 E(CDIH)=41.410 E(NOE )=19.183 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1613.751 E(kin)=819.533 temperature=1022.076 | | Etotal =794.218 grad(E)=67.332 E(BOND)=302.866 E(ANGL)=345.946 | | E(IMPR)=68.769 E(VDW )=18.592 E(CDIH)=45.054 E(NOE )=12.991 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1635.814 E(kin)=773.291 temperature=964.406 | | Etotal =862.523 grad(E)=67.895 E(BOND)=305.868 E(ANGL)=418.445 | | E(IMPR)=68.134 E(VDW )=18.269 E(CDIH)=46.648 E(NOE )=5.159 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1632.669 E(kin)=798.437 temperature=995.766 | | Etotal =834.232 grad(E)=66.958 E(BOND)=282.042 E(ANGL)=398.489 | | E(IMPR)=84.239 E(VDW )=19.458 E(CDIH)=45.813 E(NOE )=4.192 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1627.203 E(kin)=836.246 temperature=1042.920 | | Etotal =790.956 grad(E)=63.854 E(BOND)=265.958 E(ANGL)=364.925 | | E(IMPR)=88.075 E(VDW )=19.524 E(CDIH)=36.876 E(NOE )=15.599 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1628.392 E(kin)=777.034 temperature=969.074 | | Etotal =851.358 grad(E)=72.106 E(BOND)=318.823 E(ANGL)=370.898 | | E(IMPR)=81.501 E(VDW )=19.662 E(CDIH)=34.926 E(NOE )=25.549 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1618.407 E(kin)=842.213 temperature=1050.361 | | Etotal =776.194 grad(E)=65.914 E(BOND)=274.160 E(ANGL)=357.455 | | E(IMPR)=72.424 E(VDW )=19.963 E(CDIH)=25.400 E(NOE )=26.792 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1615.232 E(kin)=817.944 temperature=1020.095 | | Etotal =797.288 grad(E)=66.874 E(BOND)=277.953 E(ANGL)=357.761 | | E(IMPR)=82.266 E(VDW )=20.183 E(CDIH)=32.429 E(NOE )=26.696 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1605.830 E(kin)=778.228 temperature=970.563 | | Etotal =827.602 grad(E)=66.357 E(BOND)=266.388 E(ANGL)=402.191 | | E(IMPR)=76.807 E(VDW )=19.043 E(CDIH)=37.538 E(NOE )=25.636 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1643.258 E(kin)=781.310 temperature=974.407 | | Etotal =861.947 grad(E)=67.990 E(BOND)=262.002 E(ANGL)=413.073 | | E(IMPR)=101.117 E(VDW )=16.910 E(CDIH)=38.927 E(NOE )=29.919 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1616.565 E(kin)=774.989 temperature=966.524 | | Etotal =841.575 grad(E)=67.006 E(BOND)=281.861 E(ANGL)=397.971 | | E(IMPR)=84.493 E(VDW )=16.842 E(CDIH)=37.148 E(NOE )=23.261 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1625.830 E(kin)=806.873 temperature=1006.287 | | Etotal =818.957 grad(E)=67.399 E(BOND)=279.499 E(ANGL)=412.827 | | E(IMPR)=67.840 E(VDW )=16.682 E(CDIH)=28.409 E(NOE )=13.700 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1628.858 E(kin)=833.291 temperature=1039.235 | | Etotal =795.566 grad(E)=65.680 E(BOND)=297.570 E(ANGL)=356.906 | | E(IMPR)=65.989 E(VDW )=19.043 E(CDIH)=29.731 E(NOE )=26.328 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1640.992 E(kin)=805.727 temperature=1004.858 | | Etotal =835.266 grad(E)=67.655 E(BOND)=308.913 E(ANGL)=381.169 | | E(IMPR)=64.362 E(VDW )=21.412 E(CDIH)=29.200 E(NOE )=30.209 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1623.432 E(kin)=820.841 temperature=1023.707 | | Etotal =802.591 grad(E)=64.627 E(BOND)=293.015 E(ANGL)=370.554 | | E(IMPR)=68.965 E(VDW )=21.179 E(CDIH)=27.656 E(NOE )=21.222 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1628.142 E(kin)=815.160 temperature=1016.622 | | Etotal =812.983 grad(E)=67.743 E(BOND)=285.956 E(ANGL)=386.666 | | E(IMPR)=68.025 E(VDW )=22.592 E(CDIH)=30.633 E(NOE )=19.111 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1606.050 E(kin)=803.312 temperature=1001.846 | | Etotal =802.739 grad(E)=66.452 E(BOND)=256.735 E(ANGL)=415.609 | | E(IMPR)=67.274 E(VDW )=19.618 E(CDIH)=31.496 E(NOE )=12.008 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1616.033 E(kin)=815.479 temperature=1017.021 | | Etotal =800.554 grad(E)=68.391 E(BOND)=303.880 E(ANGL)=346.390 | | E(IMPR)=77.267 E(VDW )=19.146 E(CDIH)=35.745 E(NOE )=18.125 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1640.194 E(kin)=783.603 temperature=977.266 | | Etotal =856.591 grad(E)=69.925 E(BOND)=310.522 E(ANGL)=379.198 | | E(IMPR)=83.259 E(VDW )=20.143 E(CDIH)=38.217 E(NOE )=25.253 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1612.280 E(kin)=777.536 temperature=969.700 | | Etotal =834.743 grad(E)=68.363 E(BOND)=253.412 E(ANGL)=435.026 | | E(IMPR)=73.618 E(VDW )=17.870 E(CDIH)=32.739 E(NOE )=22.078 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1629.083 E(kin)=793.573 temperature=989.700 | | Etotal =835.510 grad(E)=66.302 E(BOND)=287.484 E(ANGL)=405.864 | | E(IMPR)=69.939 E(VDW )=20.110 E(CDIH)=31.958 E(NOE )=20.155 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1626.605 E(kin)=821.637 temperature=1024.701 | | Etotal =804.968 grad(E)=67.957 E(BOND)=259.015 E(ANGL)=363.464 | | E(IMPR)=97.852 E(VDW )=21.748 E(CDIH)=34.254 E(NOE )=28.634 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1651.785 E(kin)=836.928 temperature=1043.771 | | Etotal =814.857 grad(E)=67.546 E(BOND)=252.459 E(ANGL)=375.314 | | E(IMPR)=93.837 E(VDW )=23.869 E(CDIH)=45.847 E(NOE )=23.531 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1652.568 E(kin)=800.820 temperature=998.738 | | Etotal =851.748 grad(E)=70.325 E(BOND)=305.123 E(ANGL)=380.445 | | E(IMPR)=73.384 E(VDW )=25.527 E(CDIH)=43.307 E(NOE )=23.962 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1653.851 E(kin)=812.866 temperature=1013.761 | | Etotal =840.985 grad(E)=68.235 E(BOND)=311.613 E(ANGL)=363.419 | | E(IMPR)=87.822 E(VDW )=27.410 E(CDIH)=35.603 E(NOE )=15.118 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1684.733 E(kin)=780.079 temperature=972.872 | | Etotal =904.654 grad(E)=69.145 E(BOND)=292.568 E(ANGL)=428.557 | | E(IMPR)=101.535 E(VDW )=28.556 E(CDIH)=27.522 E(NOE )=25.915 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1658.852 E(kin)=834.785 temperature=1041.097 | | Etotal =824.067 grad(E)=66.118 E(BOND)=276.911 E(ANGL)=389.032 | | E(IMPR)=63.405 E(VDW )=30.814 E(CDIH)=33.673 E(NOE )=30.232 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1665.709 E(kin)=790.344 temperature=985.673 | | Etotal =875.365 grad(E)=69.538 E(BOND)=294.246 E(ANGL)=394.920 | | E(IMPR)=76.174 E(VDW )=32.291 E(CDIH)=44.494 E(NOE )=33.240 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1648.090 E(kin)=782.861 temperature=976.341 | | Etotal =865.228 grad(E)=69.835 E(BOND)=306.982 E(ANGL)=384.281 | | E(IMPR)=88.380 E(VDW )=32.746 E(CDIH)=33.178 E(NOE )=19.661 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1668.305 E(kin)=747.672 temperature=932.455 | | Etotal =920.634 grad(E)=71.410 E(BOND)=306.038 E(ANGL)=447.572 | | E(IMPR)=77.007 E(VDW )=31.694 E(CDIH)=37.431 E(NOE )=20.892 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1662.621 E(kin)=814.879 temperature=1016.272 | | Etotal =847.742 grad(E)=69.704 E(BOND)=294.891 E(ANGL)=387.102 | | E(IMPR)=59.747 E(VDW )=30.606 E(CDIH)=53.410 E(NOE )=21.986 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1682.791 E(kin)=739.131 temperature=921.804 | | Etotal =943.659 grad(E)=74.895 E(BOND)=308.884 E(ANGL)=446.177 | | E(IMPR)=88.368 E(VDW )=31.428 E(CDIH)=51.160 E(NOE )=17.643 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1650.360 E(kin)=826.487 temperature=1030.749 | | Etotal =823.873 grad(E)=70.229 E(BOND)=300.423 E(ANGL)=368.026 | | E(IMPR)=64.880 E(VDW )=31.533 E(CDIH)=46.698 E(NOE )=12.313 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1642.932 E(kin)=814.617 temperature=1015.945 | | Etotal =828.315 grad(E)=70.118 E(BOND)=285.160 E(ANGL)=379.847 | | E(IMPR)=78.022 E(VDW )=30.290 E(CDIH)=41.184 E(NOE )=13.812 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1640.105 E(kin)=789.221 temperature=984.272 | | Etotal =850.885 grad(E)=68.929 E(BOND)=284.625 E(ANGL)=400.653 | | E(IMPR)=83.208 E(VDW )=30.008 E(CDIH)=36.433 E(NOE )=15.957 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1627.884 E(kin)=780.484 temperature=973.376 | | Etotal =847.400 grad(E)=70.006 E(BOND)=312.295 E(ANGL)=366.288 | | E(IMPR)=80.240 E(VDW )=27.940 E(CDIH)=40.342 E(NOE )=20.294 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1647.356 E(kin)=783.618 temperature=977.285 | | Etotal =863.738 grad(E)=72.220 E(BOND)=296.153 E(ANGL)=381.189 | | E(IMPR)=86.724 E(VDW )=25.699 E(CDIH)=46.472 E(NOE )=27.501 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1643.666 E(kin)=807.545 temperature=1007.125 | | Etotal =836.121 grad(E)=66.444 E(BOND)=293.850 E(ANGL)=386.027 | | E(IMPR)=85.967 E(VDW )=23.793 E(CDIH)=35.496 E(NOE )=10.988 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1660.333 E(kin)=849.076 temperature=1058.920 | | Etotal =811.257 grad(E)=68.637 E(BOND)=288.541 E(ANGL)=356.243 | | E(IMPR)=82.584 E(VDW )=21.088 E(CDIH)=40.240 E(NOE )=22.561 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1645.523 E(kin)=776.410 temperature=968.296 | | Etotal =869.112 grad(E)=71.758 E(BOND)=323.425 E(ANGL)=391.022 | | E(IMPR)=75.072 E(VDW )=18.550 E(CDIH)=43.115 E(NOE )=17.929 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1654.907 E(kin)=779.001 temperature=971.527 | | Etotal =875.906 grad(E)=72.818 E(BOND)=345.302 E(ANGL)=380.321 | | E(IMPR)=77.101 E(VDW )=18.198 E(CDIH)=35.246 E(NOE )=19.738 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1646.561 E(kin)=749.603 temperature=934.864 | | Etotal =896.958 grad(E)=71.978 E(BOND)=306.427 E(ANGL)=438.934 | | E(IMPR)=81.517 E(VDW )=17.106 E(CDIH)=33.860 E(NOE )=19.114 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1631.706 E(kin)=780.301 temperature=973.149 | | Etotal =851.404 grad(E)=70.883 E(BOND)=310.658 E(ANGL)=409.786 | | E(IMPR)=67.362 E(VDW )=15.043 E(CDIH)=31.009 E(NOE )=17.546 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1638.117 E(kin)=813.576 temperature=1014.647 | | Etotal =824.541 grad(E)=66.716 E(BOND)=282.454 E(ANGL)=385.295 | | E(IMPR)=74.237 E(VDW )=16.074 E(CDIH)=37.613 E(NOE )=28.869 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1639.396 E(kin)=781.806 temperature=975.026 | | Etotal =857.590 grad(E)=68.936 E(BOND)=289.426 E(ANGL)=397.639 | | E(IMPR)=91.054 E(VDW )=16.393 E(CDIH)=37.357 E(NOE )=25.720 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1635.768 E(kin)=800.552 temperature=998.405 | | Etotal =835.216 grad(E)=69.233 E(BOND)=295.903 E(ANGL)=389.740 | | E(IMPR)=81.407 E(VDW )=17.852 E(CDIH)=33.774 E(NOE )=16.539 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1625.367 E(kin)=798.112 temperature=995.362 | | Etotal =827.255 grad(E)=69.888 E(BOND)=291.891 E(ANGL)=390.395 | | E(IMPR)=71.305 E(VDW )=19.249 E(CDIH)=36.912 E(NOE )=17.504 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1629.511 E(kin)=840.722 temperature=1048.502 | | Etotal =788.789 grad(E)=67.853 E(BOND)=279.850 E(ANGL)=343.486 | | E(IMPR)=95.285 E(VDW )=19.560 E(CDIH)=34.537 E(NOE )=16.071 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1636.542 E(kin)=841.687 temperature=1049.705 | | Etotal =794.856 grad(E)=67.561 E(BOND)=266.200 E(ANGL)=386.090 | | E(IMPR)=74.041 E(VDW )=18.534 E(CDIH)=33.688 E(NOE )=16.303 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1630.383 E(kin)=777.402 temperature=969.533 | | Etotal =852.981 grad(E)=69.636 E(BOND)=312.477 E(ANGL)=406.604 | | E(IMPR)=78.610 E(VDW )=18.417 E(CDIH)=30.463 E(NOE )=6.409 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1593.258 E(kin)=783.102 temperature=976.641 | | Etotal =810.157 grad(E)=70.136 E(BOND)=285.747 E(ANGL)=372.075 | | E(IMPR)=91.080 E(VDW )=18.449 E(CDIH)=30.146 E(NOE )=12.660 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1605.166 E(kin)=812.562 temperature=1013.383 | | Etotal =792.604 grad(E)=68.893 E(BOND)=290.001 E(ANGL)=351.675 | | E(IMPR)=73.164 E(VDW )=19.134 E(CDIH)=33.414 E(NOE )=25.216 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1627.416 E(kin)=806.222 temperature=1005.476 | | Etotal =821.194 grad(E)=68.092 E(BOND)=299.340 E(ANGL)=375.233 | | E(IMPR)=77.239 E(VDW )=17.367 E(CDIH)=23.608 E(NOE )=28.407 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1623.113 E(kin)=768.390 temperature=958.294 | | Etotal =854.723 grad(E)=70.258 E(BOND)=307.355 E(ANGL)=413.612 | | E(IMPR)=81.238 E(VDW )=17.620 E(CDIH)=22.254 E(NOE )=12.644 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1644.590 E(kin)=832.913 temperature=1038.763 | | Etotal =811.677 grad(E)=67.888 E(BOND)=282.842 E(ANGL)=376.624 | | E(IMPR)=78.487 E(VDW )=16.316 E(CDIH)=31.648 E(NOE )=25.760 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1646.124 E(kin)=805.021 temperature=1003.978 | | Etotal =841.103 grad(E)=66.987 E(BOND)=261.990 E(ANGL)=400.764 | | E(IMPR)=104.279 E(VDW )=17.298 E(CDIH)=31.846 E(NOE )=24.925 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1656.410 E(kin)=828.366 temperature=1033.092 | | Etotal =828.044 grad(E)=65.754 E(BOND)=275.725 E(ANGL)=374.214 | | E(IMPR)=90.470 E(VDW )=16.789 E(CDIH)=40.365 E(NOE )=30.481 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1662.869 E(kin)=786.177 temperature=980.477 | | Etotal =876.692 grad(E)=69.588 E(BOND)=267.732 E(ANGL)=429.511 | | E(IMPR)=105.551 E(VDW )=16.838 E(CDIH)=40.279 E(NOE )=16.782 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1642.721 E(kin)=793.642 temperature=989.786 | | Etotal =849.079 grad(E)=67.791 E(BOND)=294.353 E(ANGL)=392.203 | | E(IMPR)=88.500 E(VDW )=18.288 E(CDIH)=37.457 E(NOE )=18.278 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1614.809 E(kin)=779.695 temperature=972.393 | | Etotal =835.113 grad(E)=67.907 E(BOND)=254.172 E(ANGL)=426.235 | | E(IMPR)=87.817 E(VDW )=19.101 E(CDIH)=37.901 E(NOE )=9.887 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1624.295 E(kin)=837.244 temperature=1044.164 | | Etotal =787.052 grad(E)=67.117 E(BOND)=286.865 E(ANGL)=366.766 | | E(IMPR)=70.444 E(VDW )=19.262 E(CDIH)=30.485 E(NOE )=13.229 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1624.337 E(kin)=795.702 temperature=992.355 | | Etotal =828.635 grad(E)=70.709 E(BOND)=311.601 E(ANGL)=377.565 | | E(IMPR)=67.546 E(VDW )=21.327 E(CDIH)=33.216 E(NOE )=17.380 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1650.095 E(kin)=819.442 temperature=1021.963 | | Etotal =830.653 grad(E)=66.293 E(BOND)=264.675 E(ANGL)=367.204 | | E(IMPR)=99.761 E(VDW )=22.071 E(CDIH)=35.029 E(NOE )=41.914 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1687.366 E(kin)=785.592 temperature=979.747 | | Etotal =901.774 grad(E)=71.273 E(BOND)=290.189 E(ANGL)=422.026 | | E(IMPR)=84.627 E(VDW )=22.816 E(CDIH)=42.358 E(NOE )=39.758 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1672.397 E(kin)=781.612 temperature=974.783 | | Etotal =890.785 grad(E)=72.762 E(BOND)=335.803 E(ANGL)=407.394 | | E(IMPR)=78.065 E(VDW )=24.621 E(CDIH)=26.008 E(NOE )=18.893 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1622.995 E(kin)=816.910 temperature=1018.805 | | Etotal =806.085 grad(E)=69.237 E(BOND)=298.223 E(ANGL)=352.201 | | E(IMPR)=81.082 E(VDW )=23.544 E(CDIH)=30.058 E(NOE )=20.976 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1625.958 E(kin)=820.958 temperature=1023.853 | | Etotal =805.000 grad(E)=68.154 E(BOND)=277.378 E(ANGL)=366.892 | | E(IMPR)=98.317 E(VDW )=21.862 E(CDIH)=27.763 E(NOE )=12.789 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1624.078 E(kin)=790.100 temperature=985.369 | | Etotal =833.978 grad(E)=69.998 E(BOND)=326.742 E(ANGL)=368.250 | | E(IMPR)=83.430 E(VDW )=17.948 E(CDIH)=21.907 E(NOE )=15.700 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1633.047 E(kin)=820.036 temperature=1022.704 | | Etotal =813.011 grad(E)=66.441 E(BOND)=275.291 E(ANGL)=389.335 | | E(IMPR)=77.258 E(VDW )=16.605 E(CDIH)=25.263 E(NOE )=29.258 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1627.512 E(kin)=760.784 temperature=948.808 | | Etotal =866.728 grad(E)=70.134 E(BOND)=316.813 E(ANGL)=409.609 | | E(IMPR)=75.882 E(VDW )=16.359 E(CDIH)=25.904 E(NOE )=22.160 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1627.665 E(kin)=800.141 temperature=997.891 | | Etotal =827.525 grad(E)=69.181 E(BOND)=288.913 E(ANGL)=389.631 | | E(IMPR)=76.344 E(VDW )=15.529 E(CDIH)=26.931 E(NOE )=30.176 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1618.263 E(kin)=865.790 temperature=1079.765 | | Etotal =752.474 grad(E)=65.921 E(BOND)=267.664 E(ANGL)=350.756 | | E(IMPR)=70.022 E(VDW )=14.237 E(CDIH)=18.459 E(NOE )=31.336 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1633.082 E(kin)=823.818 temperature=1027.420 | | Etotal =809.264 grad(E)=67.967 E(BOND)=297.508 E(ANGL)=367.492 | | E(IMPR)=91.202 E(VDW )=14.498 E(CDIH)=21.772 E(NOE )=16.792 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1638.700 E(kin)=798.911 temperature=996.357 | | Etotal =839.790 grad(E)=71.504 E(BOND)=315.730 E(ANGL)=383.478 | | E(IMPR)=86.963 E(VDW )=15.346 E(CDIH)=23.768 E(NOE )=14.505 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1632.522 E(kin)=772.231 temperature=963.083 | | Etotal =860.291 grad(E)=70.473 E(BOND)=286.905 E(ANGL)=399.293 | | E(IMPR)=120.404 E(VDW )=15.339 E(CDIH)=24.393 E(NOE )=13.959 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1650.861 E(kin)=804.498 temperature=1003.325 | | Etotal =846.364 grad(E)=71.174 E(BOND)=309.380 E(ANGL)=385.923 | | E(IMPR)=72.072 E(VDW )=15.680 E(CDIH)=40.667 E(NOE )=22.642 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1659.519 E(kin)=786.770 temperature=981.216 | | Etotal =872.750 grad(E)=70.058 E(BOND)=317.884 E(ANGL)=399.333 | | E(IMPR)=90.244 E(VDW )=16.155 E(CDIH)=30.733 E(NOE )=18.401 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1647.653 E(kin)=838.723 temperature=1046.009 | | Etotal =808.929 grad(E)=68.929 E(BOND)=281.777 E(ANGL)=375.016 | | E(IMPR)=99.155 E(VDW )=15.074 E(CDIH)=23.933 E(NOE )=13.974 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1641.234 E(kin)=798.863 temperature=996.298 | | Etotal =842.371 grad(E)=69.655 E(BOND)=302.349 E(ANGL)=370.730 | | E(IMPR)=115.631 E(VDW )=15.595 E(CDIH)=21.605 E(NOE )=16.462 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1633.112 E(kin)=800.114 temperature=997.858 | | Etotal =832.998 grad(E)=68.425 E(BOND)=298.718 E(ANGL)=389.811 | | E(IMPR)=83.989 E(VDW )=16.114 E(CDIH)=22.197 E(NOE )=22.169 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1611.614 E(kin)=811.664 temperature=1012.263 | | Etotal =799.950 grad(E)=68.619 E(BOND)=297.099 E(ANGL)=348.759 | | E(IMPR)=82.794 E(VDW )=15.089 E(CDIH)=37.894 E(NOE )=18.315 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1648.540 E(kin)=802.597 temperature=1000.954 | | Etotal =845.943 grad(E)=68.379 E(BOND)=288.508 E(ANGL)=402.016 | | E(IMPR)=81.481 E(VDW )=15.319 E(CDIH)=38.216 E(NOE )=20.405 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1641.930 E(kin)=783.219 temperature=976.787 | | Etotal =858.712 grad(E)=71.010 E(BOND)=301.469 E(ANGL)=401.678 | | E(IMPR)=93.307 E(VDW )=14.384 E(CDIH)=34.946 E(NOE )=12.927 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3107.496 E(kin)=809.491 temperature=1009.552 | | Etotal =2298.005 grad(E)=179.271 E(BOND)=290.881 E(ANGL)=945.992 | | E(IMPR)=999.647 E(VDW )=13.758 E(CDIH)=31.954 E(NOE )=15.774 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1889.406 E(kin)=835.284 temperature=1041.721 | | Etotal =1054.122 grad(E)=113.595 E(BOND)=318.309 E(ANGL)=461.484 | | E(IMPR)=187.753 E(VDW )=13.605 E(CDIH)=45.216 E(NOE )=27.753 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1789.565 E(kin)=855.440 temperature=1066.857 | | Etotal =934.126 grad(E)=105.072 E(BOND)=262.570 E(ANGL)=394.095 | | E(IMPR)=189.802 E(VDW )=15.984 E(CDIH)=44.459 E(NOE )=27.215 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1766.001 E(kin)=764.833 temperature=953.857 | | Etotal =1001.168 grad(E)=110.654 E(BOND)=275.941 E(ANGL)=450.649 | | E(IMPR)=208.544 E(VDW )=15.066 E(CDIH)=34.406 E(NOE )=16.562 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1707.818 E(kin)=841.274 temperature=1049.191 | | Etotal =866.544 grad(E)=96.123 E(BOND)=265.576 E(ANGL)=411.012 | | E(IMPR)=133.351 E(VDW )=13.417 E(CDIH)=28.546 E(NOE )=14.641 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1724.587 E(kin)=790.042 temperature=985.297 | | Etotal =934.544 grad(E)=103.105 E(BOND)=266.135 E(ANGL)=432.400 | | E(IMPR)=171.166 E(VDW )=13.811 E(CDIH)=31.121 E(NOE )=19.911 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1737.667 E(kin)=771.880 temperature=962.646 | | Etotal =965.787 grad(E)=108.580 E(BOND)=308.058 E(ANGL)=434.675 | | E(IMPR)=154.222 E(VDW )=15.882 E(CDIH)=28.127 E(NOE )=24.823 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1766.195 E(kin)=781.141 temperature=974.196 | | Etotal =985.054 grad(E)=108.802 E(BOND)=313.117 E(ANGL)=451.980 | | E(IMPR)=150.372 E(VDW )=16.487 E(CDIH)=30.533 E(NOE )=22.566 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1749.520 E(kin)=776.299 temperature=968.157 | | Etotal =973.221 grad(E)=109.345 E(BOND)=335.489 E(ANGL)=409.554 | | E(IMPR)=162.720 E(VDW )=16.520 E(CDIH)=28.486 E(NOE )=20.452 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1771.354 E(kin)=815.816 temperature=1017.441 | | Etotal =955.538 grad(E)=108.580 E(BOND)=264.362 E(ANGL)=480.405 | | E(IMPR)=139.440 E(VDW )=15.862 E(CDIH)=32.422 E(NOE )=23.046 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1744.678 E(kin)=801.827 temperature=999.994 | | Etotal =942.851 grad(E)=107.299 E(BOND)=273.520 E(ANGL)=438.860 | | E(IMPR)=152.873 E(VDW )=16.767 E(CDIH)=40.262 E(NOE )=20.570 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1728.786 E(kin)=774.610 temperature=966.051 | | Etotal =954.176 grad(E)=107.355 E(BOND)=316.687 E(ANGL)=425.952 | | E(IMPR)=148.119 E(VDW )=16.585 E(CDIH)=28.054 E(NOE )=18.779 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1732.620 E(kin)=831.077 temperature=1036.473 | | Etotal =901.543 grad(E)=105.425 E(BOND)=287.244 E(ANGL)=412.655 | | E(IMPR)=138.298 E(VDW )=15.670 E(CDIH)=25.765 E(NOE )=21.911 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1719.746 E(kin)=794.611 temperature=990.995 | | Etotal =925.135 grad(E)=101.413 E(BOND)=286.752 E(ANGL)=437.400 | | E(IMPR)=134.739 E(VDW )=15.086 E(CDIH)=31.293 E(NOE )=19.864 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1774.927 E(kin)=819.652 temperature=1022.225 | | Etotal =955.275 grad(E)=110.141 E(BOND)=288.277 E(ANGL)=460.660 | | E(IMPR)=136.269 E(VDW )=14.048 E(CDIH)=38.247 E(NOE )=17.775 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1751.813 E(kin)=765.171 temperature=954.279 | | Etotal =986.642 grad(E)=113.800 E(BOND)=288.970 E(ANGL)=457.201 | | E(IMPR)=168.211 E(VDW )=15.016 E(CDIH)=33.078 E(NOE )=24.167 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1749.074 E(kin)=756.471 temperature=943.429 | | Etotal =992.603 grad(E)=112.308 E(BOND)=279.056 E(ANGL)=487.459 | | E(IMPR)=158.674 E(VDW )=15.096 E(CDIH)=36.644 E(NOE )=15.674 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1742.624 E(kin)=746.530 temperature=931.030 | | Etotal =996.095 grad(E)=109.142 E(BOND)=326.314 E(ANGL)=487.673 | | E(IMPR)=111.808 E(VDW )=14.850 E(CDIH)=34.766 E(NOE )=20.683 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1748.168 E(kin)=838.504 temperature=1045.735 | | Etotal =909.664 grad(E)=105.412 E(BOND)=289.664 E(ANGL)=437.185 | | E(IMPR)=126.514 E(VDW )=14.581 E(CDIH)=27.161 E(NOE )=14.560 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1694.359 E(kin)=809.040 temperature=1008.990 | | Etotal =885.319 grad(E)=103.308 E(BOND)=311.894 E(ANGL)=391.946 | | E(IMPR)=115.867 E(VDW )=14.952 E(CDIH)=33.252 E(NOE )=17.407 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1734.225 E(kin)=806.978 temperature=1006.418 | | Etotal =927.247 grad(E)=102.405 E(BOND)=303.351 E(ANGL)=425.115 | | E(IMPR)=134.091 E(VDW )=15.544 E(CDIH)=26.536 E(NOE )=22.609 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1725.137 E(kin)=844.095 temperature=1052.709 | | Etotal =881.041 grad(E)=105.634 E(BOND)=274.798 E(ANGL)=388.832 | | E(IMPR)=149.372 E(VDW )=15.271 E(CDIH)=24.687 E(NOE )=28.083 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1712.454 E(kin)=803.367 temperature=1001.916 | | Etotal =909.086 grad(E)=105.891 E(BOND)=292.565 E(ANGL)=435.791 | | E(IMPR)=130.066 E(VDW )=16.981 E(CDIH)=23.986 E(NOE )=9.698 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1726.189 E(kin)=839.101 temperature=1046.480 | | Etotal =887.088 grad(E)=102.809 E(BOND)=269.273 E(ANGL)=375.191 | | E(IMPR)=175.601 E(VDW )=15.957 E(CDIH)=36.352 E(NOE )=14.713 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1743.374 E(kin)=802.503 temperature=1000.838 | | Etotal =940.871 grad(E)=104.769 E(BOND)=287.800 E(ANGL)=442.889 | | E(IMPR)=135.887 E(VDW )=16.109 E(CDIH)=34.242 E(NOE )=23.945 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1748.569 E(kin)=851.263 temperature=1061.648 | | Etotal =897.306 grad(E)=100.018 E(BOND)=290.852 E(ANGL)=431.232 | | E(IMPR)=109.395 E(VDW )=15.855 E(CDIH)=28.281 E(NOE )=21.690 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1743.041 E(kin)=785.507 temperature=979.641 | | Etotal =957.534 grad(E)=105.024 E(BOND)=291.776 E(ANGL)=469.223 | | E(IMPR)=126.586 E(VDW )=15.971 E(CDIH)=32.012 E(NOE )=21.966 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1748.478 E(kin)=774.067 temperature=965.374 | | Etotal =974.411 grad(E)=108.123 E(BOND)=283.267 E(ANGL)=490.542 | | E(IMPR)=137.796 E(VDW )=14.726 E(CDIH)=33.352 E(NOE )=14.728 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1738.591 E(kin)=772.912 temperature=963.933 | | Etotal =965.679 grad(E)=103.105 E(BOND)=305.177 E(ANGL)=455.697 | | E(IMPR)=134.722 E(VDW )=14.241 E(CDIH)=37.963 E(NOE )=17.880 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1731.208 E(kin)=779.981 temperature=972.749 | | Etotal =951.227 grad(E)=102.420 E(BOND)=322.372 E(ANGL)=442.148 | | E(IMPR)=116.726 E(VDW )=14.108 E(CDIH)=29.372 E(NOE )=26.500 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1729.482 E(kin)=824.556 temperature=1028.341 | | Etotal =904.925 grad(E)=102.056 E(BOND)=304.078 E(ANGL)=416.416 | | E(IMPR)=123.168 E(VDW )=15.127 E(CDIH)=28.847 E(NOE )=17.290 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1732.613 E(kin)=770.741 temperature=961.226 | | Etotal =961.872 grad(E)=106.596 E(BOND)=304.831 E(ANGL)=436.665 | | E(IMPR)=144.815 E(VDW )=16.082 E(CDIH)=28.463 E(NOE )=31.015 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1735.164 E(kin)=826.984 temperature=1031.369 | | Etotal =908.180 grad(E)=104.271 E(BOND)=301.814 E(ANGL)=400.864 | | E(IMPR)=127.841 E(VDW )=17.197 E(CDIH)=31.366 E(NOE )=29.098 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1788.731 E(kin)=796.228 temperature=993.012 | | Etotal =992.502 grad(E)=109.118 E(BOND)=299.924 E(ANGL)=480.066 | | E(IMPR)=126.632 E(VDW )=17.882 E(CDIH)=37.627 E(NOE )=30.371 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1737.149 E(kin)=840.369 temperature=1048.062 | | Etotal =896.780 grad(E)=109.351 E(BOND)=247.458 E(ANGL)=413.697 | | E(IMPR)=163.755 E(VDW )=17.462 E(CDIH)=36.478 E(NOE )=17.929 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1719.219 E(kin)=768.319 temperature=958.205 | | Etotal =950.900 grad(E)=107.948 E(BOND)=309.370 E(ANGL)=452.949 | | E(IMPR)=123.317 E(VDW )=19.186 E(CDIH)=30.815 E(NOE )=15.263 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1754.710 E(kin)=766.361 temperature=955.763 | | Etotal =988.349 grad(E)=108.425 E(BOND)=318.982 E(ANGL)=420.847 | | E(IMPR)=168.333 E(VDW )=20.022 E(CDIH)=32.941 E(NOE )=27.223 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1742.934 E(kin)=811.891 temperature=1012.546 | | Etotal =931.042 grad(E)=102.364 E(BOND)=315.696 E(ANGL)=419.622 | | E(IMPR)=129.523 E(VDW )=21.053 E(CDIH)=30.811 E(NOE )=14.337 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1708.388 E(kin)=706.185 temperature=880.715 | | Etotal =1002.203 grad(E)=105.675 E(BOND)=349.840 E(ANGL)=464.947 | | E(IMPR)=111.556 E(VDW )=21.650 E(CDIH)=27.401 E(NOE )=26.809 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1698.241 E(kin)=826.537 temperature=1030.812 | | Etotal =871.704 grad(E)=96.437 E(BOND)=242.547 E(ANGL)=431.187 | | E(IMPR)=132.918 E(VDW )=22.097 E(CDIH)=22.312 E(NOE )=20.644 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1740.457 E(kin)=756.051 temperature=942.905 | | Etotal =984.406 grad(E)=103.472 E(BOND)=319.334 E(ANGL)=452.675 | | E(IMPR)=137.890 E(VDW )=21.967 E(CDIH)=25.381 E(NOE )=27.159 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1730.716 E(kin)=843.898 temperature=1052.463 | | Etotal =886.818 grad(E)=97.848 E(BOND)=279.552 E(ANGL)=414.083 | | E(IMPR)=126.382 E(VDW )=23.157 E(CDIH)=24.446 E(NOE )=19.199 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1740.312 E(kin)=779.050 temperature=971.588 | | Etotal =961.262 grad(E)=103.622 E(BOND)=308.618 E(ANGL)=429.929 | | E(IMPR)=139.877 E(VDW )=24.499 E(CDIH)=29.464 E(NOE )=28.874 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1724.751 E(kin)=811.986 temperature=1012.664 | | Etotal =912.766 grad(E)=96.269 E(BOND)=281.638 E(ANGL)=421.248 | | E(IMPR)=123.454 E(VDW )=25.511 E(CDIH)=36.316 E(NOE )=24.598 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1732.842 E(kin)=833.148 temperature=1039.056 | | Etotal =899.694 grad(E)=97.052 E(BOND)=286.251 E(ANGL)=399.707 | | E(IMPR)=134.644 E(VDW )=24.139 E(CDIH)=34.952 E(NOE )=20.001 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1723.016 E(kin)=874.717 temperature=1090.899 | | Etotal =848.299 grad(E)=92.848 E(BOND)=282.776 E(ANGL)=395.511 | | E(IMPR)=95.795 E(VDW )=23.411 E(CDIH)=31.586 E(NOE )=19.219 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1719.806 E(kin)=821.700 temperature=1024.779 | | Etotal =898.106 grad(E)=97.141 E(BOND)=298.887 E(ANGL)=425.149 | | E(IMPR)=97.895 E(VDW )=23.857 E(CDIH)=31.953 E(NOE )=20.366 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1737.482 E(kin)=769.470 temperature=959.641 | | Etotal =968.011 grad(E)=101.810 E(BOND)=354.428 E(ANGL)=411.652 | | E(IMPR)=121.961 E(VDW )=24.902 E(CDIH)=32.363 E(NOE )=22.706 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1752.448 E(kin)=845.471 temperature=1054.424 | | Etotal =906.978 grad(E)=96.416 E(BOND)=283.446 E(ANGL)=430.137 | | E(IMPR)=105.732 E(VDW )=23.477 E(CDIH)=27.371 E(NOE )=36.815 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1746.281 E(kin)=779.341 temperature=971.951 | | Etotal =966.941 grad(E)=98.735 E(BOND)=284.428 E(ANGL)=484.680 | | E(IMPR)=112.016 E(VDW )=23.577 E(CDIH)=29.449 E(NOE )=32.789 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1734.310 E(kin)=824.100 temperature=1027.773 | | Etotal =910.210 grad(E)=98.048 E(BOND)=306.185 E(ANGL)=422.378 | | E(IMPR)=106.289 E(VDW )=23.172 E(CDIH)=23.993 E(NOE )=28.193 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1700.079 E(kin)=755.195 temperature=941.838 | | Etotal =944.884 grad(E)=96.969 E(BOND)=278.984 E(ANGL)=479.567 | | E(IMPR)=118.351 E(VDW )=24.472 E(CDIH)=28.115 E(NOE )=15.394 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1718.901 E(kin)=798.602 temperature=995.972 | | Etotal =920.299 grad(E)=97.974 E(BOND)=274.740 E(ANGL)=468.551 | | E(IMPR)=101.980 E(VDW )=26.885 E(CDIH)=37.829 E(NOE )=10.314 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1711.024 E(kin)=812.059 temperature=1012.755 | | Etotal =898.966 grad(E)=100.587 E(BOND)=324.569 E(ANGL)=389.118 | | E(IMPR)=114.425 E(VDW )=24.780 E(CDIH)=37.016 E(NOE )=9.058 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1722.715 E(kin)=790.846 temperature=986.300 | | Etotal =931.869 grad(E)=100.122 E(BOND)=291.379 E(ANGL)=451.482 | | E(IMPR)=108.176 E(VDW )=24.273 E(CDIH)=39.665 E(NOE )=16.893 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1719.018 E(kin)=808.894 temperature=1008.808 | | Etotal =910.123 grad(E)=95.533 E(BOND)=302.443 E(ANGL)=404.750 | | E(IMPR)=119.811 E(VDW )=23.665 E(CDIH)=44.115 E(NOE )=15.339 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1734.289 E(kin)=792.753 temperature=988.677 | | Etotal =941.536 grad(E)=98.042 E(BOND)=310.624 E(ANGL)=465.170 | | E(IMPR)=92.055 E(VDW )=19.282 E(CDIH)=42.811 E(NOE )=11.594 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1731.795 E(kin)=804.557 temperature=1003.399 | | Etotal =927.238 grad(E)=98.444 E(BOND)=332.277 E(ANGL)=405.624 | | E(IMPR)=120.721 E(VDW )=18.664 E(CDIH)=38.972 E(NOE )=10.980 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1710.106 E(kin)=783.313 temperature=976.905 | | Etotal =926.792 grad(E)=99.748 E(BOND)=329.230 E(ANGL)=417.787 | | E(IMPR)=107.442 E(VDW )=17.088 E(CDIH)=35.141 E(NOE )=20.104 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1704.270 E(kin)=770.451 temperature=960.864 | | Etotal =933.818 grad(E)=98.433 E(BOND)=314.688 E(ANGL)=422.191 | | E(IMPR)=125.669 E(VDW )=19.032 E(CDIH)=32.851 E(NOE )=19.388 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1733.960 E(kin)=814.522 temperature=1015.827 | | Etotal =919.438 grad(E)=99.878 E(BOND)=295.592 E(ANGL)=425.849 | | E(IMPR)=120.473 E(VDW )=18.883 E(CDIH)=41.081 E(NOE )=17.559 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1739.796 E(kin)=789.361 temperature=984.448 | | Etotal =950.435 grad(E)=101.291 E(BOND)=309.413 E(ANGL)=448.774 | | E(IMPR)=114.758 E(VDW )=18.454 E(CDIH)=38.065 E(NOE )=20.970 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1725.533 E(kin)=809.645 temperature=1009.745 | | Etotal =915.888 grad(E)=95.508 E(BOND)=274.136 E(ANGL)=448.897 | | E(IMPR)=115.521 E(VDW )=18.850 E(CDIH)=34.898 E(NOE )=23.587 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1711.592 E(kin)=752.726 temperature=938.759 | | Etotal =958.865 grad(E)=97.707 E(BOND)=328.181 E(ANGL)=449.440 | | E(IMPR)=117.969 E(VDW )=18.526 E(CDIH)=28.619 E(NOE )=16.131 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1731.344 E(kin)=741.182 temperature=924.361 | | Etotal =990.162 grad(E)=100.686 E(BOND)=345.802 E(ANGL)=438.553 | | E(IMPR)=139.457 E(VDW )=18.833 E(CDIH)=27.261 E(NOE )=20.256 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1720.468 E(kin)=778.085 temperature=970.384 | | Etotal =942.384 grad(E)=99.149 E(BOND)=294.214 E(ANGL)=465.645 | | E(IMPR)=119.485 E(VDW )=18.877 E(CDIH)=31.215 E(NOE )=12.947 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1723.680 E(kin)=782.035 temperature=975.311 | | Etotal =941.645 grad(E)=97.195 E(BOND)=284.679 E(ANGL)=453.210 | | E(IMPR)=137.279 E(VDW )=17.871 E(CDIH)=35.880 E(NOE )=12.725 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1720.893 E(kin)=801.037 temperature=999.009 | | Etotal =919.856 grad(E)=95.229 E(BOND)=322.215 E(ANGL)=395.448 | | E(IMPR)=126.248 E(VDW )=15.815 E(CDIH)=37.341 E(NOE )=22.789 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1742.548 E(kin)=781.994 temperature=975.259 | | Etotal =960.554 grad(E)=101.696 E(BOND)=328.153 E(ANGL)=422.278 | | E(IMPR)=135.100 E(VDW )=15.181 E(CDIH)=46.611 E(NOE )=13.230 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1723.342 E(kin)=772.111 temperature=962.935 | | Etotal =951.231 grad(E)=99.714 E(BOND)=318.355 E(ANGL)=453.911 | | E(IMPR)=102.563 E(VDW )=15.268 E(CDIH)=48.055 E(NOE )=13.080 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1736.361 E(kin)=848.516 temperature=1058.223 | | Etotal =887.845 grad(E)=100.852 E(BOND)=286.018 E(ANGL)=422.822 | | E(IMPR)=101.062 E(VDW )=17.278 E(CDIH)=47.102 E(NOE )=13.564 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1727.449 E(kin)=821.225 temperature=1024.186 | | Etotal =906.224 grad(E)=97.862 E(BOND)=337.153 E(ANGL)=377.914 | | E(IMPR)=122.841 E(VDW )=18.878 E(CDIH)=41.734 E(NOE )=7.705 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1728.794 E(kin)=772.204 temperature=963.050 | | Etotal =956.589 grad(E)=101.278 E(BOND)=344.838 E(ANGL)=431.503 | | E(IMPR)=109.272 E(VDW )=20.262 E(CDIH)=32.651 E(NOE )=18.064 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1730.614 E(kin)=792.817 temperature=988.757 | | Etotal =937.798 grad(E)=99.002 E(BOND)=314.812 E(ANGL)=441.200 | | E(IMPR)=109.050 E(VDW )=21.280 E(CDIH)=31.371 E(NOE )=20.085 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1720.082 E(kin)=798.841 temperature=996.271 | | Etotal =921.241 grad(E)=100.169 E(BOND)=289.876 E(ANGL)=438.977 | | E(IMPR)=123.761 E(VDW )=21.785 E(CDIH)=26.130 E(NOE )=20.712 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1727.354 E(kin)=795.356 temperature=991.924 | | Etotal =931.998 grad(E)=101.616 E(BOND)=303.901 E(ANGL)=411.317 | | E(IMPR)=147.555 E(VDW )=22.336 E(CDIH)=23.764 E(NOE )=23.127 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1731.828 E(kin)=800.997 temperature=998.959 | | Etotal =930.831 grad(E)=98.116 E(BOND)=319.834 E(ANGL)=409.247 | | E(IMPR)=131.233 E(VDW )=22.274 E(CDIH)=30.042 E(NOE )=18.201 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1727.916 E(kin)=812.273 temperature=1013.022 | | Etotal =915.643 grad(E)=98.357 E(BOND)=303.809 E(ANGL)=426.506 | | E(IMPR)=109.479 E(VDW )=22.175 E(CDIH)=30.762 E(NOE )=22.911 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1729.073 E(kin)=813.997 temperature=1015.172 | | Etotal =915.077 grad(E)=96.599 E(BOND)=312.498 E(ANGL)=408.240 | | E(IMPR)=121.943 E(VDW )=20.483 E(CDIH)=31.717 E(NOE )=20.196 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1726.817 E(kin)=822.684 temperature=1026.006 | | Etotal =904.133 grad(E)=97.587 E(BOND)=319.095 E(ANGL)=415.050 | | E(IMPR)=91.178 E(VDW )=18.892 E(CDIH)=37.564 E(NOE )=22.354 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1742.806 E(kin)=832.026 temperature=1037.656 | | Etotal =910.780 grad(E)=101.540 E(BOND)=271.927 E(ANGL)=446.596 | | E(IMPR)=110.839 E(VDW )=18.926 E(CDIH)=34.124 E(NOE )=28.367 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1733.554 E(kin)=767.274 temperature=956.902 | | Etotal =966.280 grad(E)=102.454 E(BOND)=307.391 E(ANGL)=450.089 | | E(IMPR)=124.316 E(VDW )=18.639 E(CDIH)=37.646 E(NOE )=28.200 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1705.224 E(kin)=861.080 temperature=1073.892 | | Etotal =844.144 grad(E)=93.585 E(BOND)=283.416 E(ANGL)=376.256 | | E(IMPR)=110.175 E(VDW )=19.088 E(CDIH)=33.402 E(NOE )=21.807 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1713.950 E(kin)=766.934 temperature=956.478 | | Etotal =947.016 grad(E)=99.439 E(BOND)=311.365 E(ANGL)=458.824 | | E(IMPR)=101.372 E(VDW )=18.790 E(CDIH)=29.782 E(NOE )=26.882 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1725.814 E(kin)=822.288 temperature=1025.513 | | Etotal =903.526 grad(E)=97.142 E(BOND)=287.879 E(ANGL)=440.412 | | E(IMPR)=106.221 E(VDW )=18.863 E(CDIH)=31.505 E(NOE )=18.646 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1719.326 E(kin)=813.226 temperature=1014.211 | | Etotal =906.099 grad(E)=100.323 E(BOND)=327.740 E(ANGL)=409.377 | | E(IMPR)=103.392 E(VDW )=17.475 E(CDIH)=35.344 E(NOE )=12.771 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1726.688 E(kin)=817.519 temperature=1019.564 | | Etotal =909.170 grad(E)=100.417 E(BOND)=317.322 E(ANGL)=400.446 | | E(IMPR)=115.770 E(VDW )=16.656 E(CDIH)=40.783 E(NOE )=18.192 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1719.485 E(kin)=807.609 temperature=1007.205 | | Etotal =911.876 grad(E)=98.495 E(BOND)=330.841 E(ANGL)=416.914 | | E(IMPR)=101.030 E(VDW )=15.607 E(CDIH)=34.379 E(NOE )=13.104 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1733.317 E(kin)=802.208 temperature=1000.470 | | Etotal =931.108 grad(E)=103.674 E(BOND)=304.378 E(ANGL)=428.620 | | E(IMPR)=127.259 E(VDW )=16.330 E(CDIH)=30.951 E(NOE )=23.570 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1737.345 E(kin)=771.303 temperature=961.927 | | Etotal =966.042 grad(E)=104.510 E(BOND)=334.984 E(ANGL)=456.956 | | E(IMPR)=118.553 E(VDW )=16.082 E(CDIH)=26.254 E(NOE )=13.212 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1727.531 E(kin)=764.256 temperature=953.138 | | Etotal =963.275 grad(E)=103.284 E(BOND)=347.232 E(ANGL)=443.895 | | E(IMPR)=106.484 E(VDW )=16.677 E(CDIH)=30.751 E(NOE )=18.235 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1704.775 E(kin)=794.804 temperature=991.235 | | Etotal =909.971 grad(E)=99.368 E(BOND)=296.353 E(ANGL)=441.938 | | E(IMPR)=103.882 E(VDW )=16.850 E(CDIH)=34.482 E(NOE )=16.466 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1755.227 E(kin)=780.205 temperature=973.029 | | Etotal =975.022 grad(E)=102.198 E(BOND)=330.777 E(ANGL)=466.000 | | E(IMPR)=108.409 E(VDW )=18.326 E(CDIH)=30.185 E(NOE )=21.325 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1715.407 E(kin)=811.682 temperature=1012.285 | | Etotal =903.725 grad(E)=99.465 E(BOND)=312.902 E(ANGL)=428.627 | | E(IMPR)=90.753 E(VDW )=17.083 E(CDIH)=32.671 E(NOE )=21.691 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1725.520 E(kin)=769.269 temperature=959.390 | | Etotal =956.251 grad(E)=100.113 E(BOND)=382.758 E(ANGL)=408.043 | | E(IMPR)=100.068 E(VDW )=18.411 E(CDIH)=30.202 E(NOE )=16.768 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1738.929 E(kin)=826.276 temperature=1030.486 | | Etotal =912.652 grad(E)=102.729 E(BOND)=308.238 E(ANGL)=444.693 | | E(IMPR)=95.466 E(VDW )=18.815 E(CDIH)=25.916 E(NOE )=19.525 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1731.546 E(kin)=829.694 temperature=1034.748 | | Etotal =901.852 grad(E)=100.049 E(BOND)=299.109 E(ANGL)=423.468 | | E(IMPR)=109.015 E(VDW )=19.995 E(CDIH)=25.275 E(NOE )=24.990 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1702.979 E(kin)=826.763 temperature=1031.094 | | Etotal =876.215 grad(E)=97.792 E(BOND)=269.975 E(ANGL)=448.781 | | E(IMPR)=89.599 E(VDW )=20.920 E(CDIH)=24.190 E(NOE )=22.749 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1719.812 E(kin)=834.834 temperature=1041.159 | | Etotal =884.978 grad(E)=95.956 E(BOND)=314.396 E(ANGL)=383.921 | | E(IMPR)=128.255 E(VDW )=20.373 E(CDIH)=21.188 E(NOE )=16.845 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1730.129 E(kin)=800.804 temperature=998.718 | | Etotal =929.325 grad(E)=103.916 E(BOND)=306.805 E(ANGL)=464.196 | | E(IMPR)=87.682 E(VDW )=21.487 E(CDIH)=29.774 E(NOE )=19.382 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1713.698 E(kin)=774.452 temperature=965.854 | | Etotal =939.246 grad(E)=103.112 E(BOND)=341.656 E(ANGL)=439.143 | | E(IMPR)=94.346 E(VDW )=21.010 E(CDIH)=27.483 E(NOE )=15.608 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1717.460 E(kin)=809.481 temperature=1009.540 | | Etotal =907.979 grad(E)=101.473 E(BOND)=320.488 E(ANGL)=411.175 | | E(IMPR)=110.143 E(VDW )=20.988 E(CDIH)=27.935 E(NOE )=17.251 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1716.368 E(kin)=844.309 temperature=1052.975 | | Etotal =872.059 grad(E)=98.603 E(BOND)=283.097 E(ANGL)=413.204 | | E(IMPR)=112.465 E(VDW )=20.294 E(CDIH)=26.508 E(NOE )=16.490 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1724.458 E(kin)=819.677 temperature=1022.256 | | Etotal =904.781 grad(E)=100.322 E(BOND)=324.282 E(ANGL)=391.688 | | E(IMPR)=117.260 E(VDW )=18.783 E(CDIH)=31.066 E(NOE )=21.701 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1743.797 E(kin)=821.851 temperature=1024.968 | | Etotal =921.946 grad(E)=104.939 E(BOND)=308.513 E(ANGL)=442.184 | | E(IMPR)=95.947 E(VDW )=19.573 E(CDIH)=29.170 E(NOE )=26.559 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1753.979 E(kin)=799.384 temperature=996.948 | | Etotal =954.595 grad(E)=103.711 E(BOND)=319.973 E(ANGL)=437.286 | | E(IMPR)=116.328 E(VDW )=19.068 E(CDIH)=25.369 E(NOE )=36.570 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1756.623 E(kin)=768.650 temperature=958.618 | | Etotal =987.973 grad(E)=106.973 E(BOND)=328.211 E(ANGL)=454.892 | | E(IMPR)=125.924 E(VDW )=19.187 E(CDIH)=24.812 E(NOE )=34.947 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1729.454 E(kin)=827.330 temperature=1031.800 | | Etotal =902.124 grad(E)=98.814 E(BOND)=291.547 E(ANGL)=432.222 | | E(IMPR)=109.266 E(VDW )=19.691 E(CDIH)=32.000 E(NOE )=17.397 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1750.996 E(kin)=752.745 temperature=938.782 | | Etotal =998.251 grad(E)=105.838 E(BOND)=302.103 E(ANGL)=532.053 | | E(IMPR)=88.873 E(VDW )=18.183 E(CDIH)=36.072 E(NOE )=20.966 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1728.869 E(kin)=787.804 temperature=982.505 | | Etotal =941.065 grad(E)=104.192 E(BOND)=301.142 E(ANGL)=463.187 | | E(IMPR)=107.697 E(VDW )=16.437 E(CDIH)=32.922 E(NOE )=19.680 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1727.524 E(kin)=824.288 temperature=1028.006 | | Etotal =903.236 grad(E)=99.499 E(BOND)=279.583 E(ANGL)=449.471 | | E(IMPR)=111.005 E(VDW )=17.282 E(CDIH)=31.519 E(NOE )=14.376 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1716.083 E(kin)=811.961 temperature=1012.633 | | Etotal =904.122 grad(E)=99.408 E(BOND)=341.868 E(ANGL)=402.966 | | E(IMPR)=79.882 E(VDW )=17.035 E(CDIH)=33.311 E(NOE )=29.060 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1709.329 E(kin)=760.482 temperature=948.431 | | Etotal =948.848 grad(E)=105.546 E(BOND)=301.108 E(ANGL)=476.840 | | E(IMPR)=103.446 E(VDW )=16.090 E(CDIH)=30.730 E(NOE )=20.634 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1700.960 E(kin)=803.871 temperature=1002.544 | | Etotal =897.089 grad(E)=101.751 E(BOND)=294.887 E(ANGL)=435.997 | | E(IMPR)=98.792 E(VDW )=15.757 E(CDIH)=24.701 E(NOE )=26.956 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1697.392 E(kin)=819.296 temperature=1021.781 | | Etotal =878.096 grad(E)=97.903 E(BOND)=266.112 E(ANGL)=434.034 | | E(IMPR)=105.425 E(VDW )=17.091 E(CDIH)=33.315 E(NOE )=22.120 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1724.757 E(kin)=796.100 temperature=992.852 | | Etotal =928.657 grad(E)=101.754 E(BOND)=269.255 E(ANGL)=467.983 | | E(IMPR)=118.147 E(VDW )=17.906 E(CDIH)=38.889 E(NOE )=16.477 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1746.257 E(kin)=807.461 temperature=1007.021 | | Etotal =938.796 grad(E)=104.274 E(BOND)=319.261 E(ANGL)=450.203 | | E(IMPR)=99.197 E(VDW )=17.186 E(CDIH)=34.759 E(NOE )=18.188 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1716.824 E(kin)=816.504 temperature=1018.299 | | Etotal =900.320 grad(E)=102.421 E(BOND)=279.980 E(ANGL)=425.637 | | E(IMPR)=126.996 E(VDW )=15.867 E(CDIH)=35.904 E(NOE )=15.935 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1701.374 E(kin)=822.973 temperature=1026.367 | | Etotal =878.401 grad(E)=98.345 E(BOND)=324.113 E(ANGL)=384.170 | | E(IMPR)=102.286 E(VDW )=15.990 E(CDIH)=39.844 E(NOE )=11.997 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1720.839 E(kin)=762.383 temperature=950.802 | | Etotal =958.456 grad(E)=100.661 E(BOND)=334.432 E(ANGL)=438.259 | | E(IMPR)=113.758 E(VDW )=16.731 E(CDIH)=39.361 E(NOE )=15.915 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1733.003 E(kin)=794.698 temperature=991.104 | | Etotal =938.304 grad(E)=104.852 E(BOND)=288.485 E(ANGL)=467.275 | | E(IMPR)=115.203 E(VDW )=15.530 E(CDIH)=30.270 E(NOE )=21.542 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1709.801 E(kin)=824.128 temperature=1027.807 | | Etotal =885.673 grad(E)=100.348 E(BOND)=290.465 E(ANGL)=422.683 | | E(IMPR)=103.203 E(VDW )=16.784 E(CDIH)=26.822 E(NOE )=25.715 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1742.892 E(kin)=741.603 temperature=924.886 | | Etotal =1001.289 grad(E)=108.929 E(BOND)=342.942 E(ANGL)=482.346 | | E(IMPR)=105.558 E(VDW )=17.556 E(CDIH)=28.873 E(NOE )=24.015 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1729.469 E(kin)=759.337 temperature=947.004 | | Etotal =970.131 grad(E)=104.387 E(BOND)=367.618 E(ANGL)=419.421 | | E(IMPR)=107.875 E(VDW )=16.324 E(CDIH)=34.427 E(NOE )=24.467 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1729.480 E(kin)=751.910 temperature=937.740 | | Etotal =977.571 grad(E)=103.465 E(BOND)=295.211 E(ANGL)=485.507 | | E(IMPR)=140.366 E(VDW )=15.055 E(CDIH)=28.060 E(NOE )=13.372 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1721.111 E(kin)=784.120 temperature=977.911 | | Etotal =936.991 grad(E)=103.148 E(BOND)=303.084 E(ANGL)=449.118 | | E(IMPR)=119.447 E(VDW )=16.047 E(CDIH)=28.242 E(NOE )=21.053 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1732.507 E(kin)=821.228 temperature=1024.190 | | Etotal =911.279 grad(E)=101.306 E(BOND)=302.516 E(ANGL)=440.486 | | E(IMPR)=110.713 E(VDW )=14.800 E(CDIH)=27.786 E(NOE )=14.978 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1725.491 E(kin)=813.748 temperature=1014.862 | | Etotal =911.743 grad(E)=103.961 E(BOND)=332.168 E(ANGL)=409.927 | | E(IMPR)=104.839 E(VDW )=14.136 E(CDIH)=28.148 E(NOE )=22.526 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1729.314 E(kin)=826.443 temperature=1030.694 | | Etotal =902.871 grad(E)=97.939 E(BOND)=294.601 E(ANGL)=455.968 | | E(IMPR)=81.263 E(VDW )=13.396 E(CDIH)=31.079 E(NOE )=26.565 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1718.953 E(kin)=841.155 temperature=1049.042 | | Etotal =877.798 grad(E)=98.671 E(BOND)=332.974 E(ANGL)=381.180 | | E(IMPR)=97.272 E(VDW )=13.402 E(CDIH)=28.104 E(NOE )=24.865 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1724.688 E(kin)=802.666 temperature=1001.040 | | Etotal =922.022 grad(E)=102.300 E(BOND)=311.903 E(ANGL)=435.682 | | E(IMPR)=114.600 E(VDW )=13.589 E(CDIH)=28.667 E(NOE )=17.580 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1725.361 E(kin)=811.771 temperature=1012.396 | | Etotal =913.590 grad(E)=104.370 E(BOND)=294.954 E(ANGL)=448.247 | | E(IMPR)=111.516 E(VDW )=12.622 E(CDIH)=29.718 E(NOE )=16.533 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1726.882 E(kin)=783.771 temperature=977.476 | | Etotal =943.111 grad(E)=99.224 E(BOND)=332.958 E(ANGL)=414.561 | | E(IMPR)=132.443 E(VDW )=12.713 E(CDIH)=33.273 E(NOE )=17.165 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1741.899 E(kin)=813.127 temperature=1014.087 | | Etotal =928.772 grad(E)=100.253 E(BOND)=300.203 E(ANGL)=456.681 | | E(IMPR)=107.227 E(VDW )=13.245 E(CDIH)=31.103 E(NOE )=20.314 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3063.522 E(kin)=832.691 temperature=1038.486 | | Etotal =2230.831 grad(E)=119.686 E(BOND)=276.247 E(ANGL)=455.193 | | E(IMPR)=104.731 E(VDW )=7.948 E(CDIH)=1365.735 E(NOE )=20.978 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1502.496 E(kin)=732.339 temperature=913.333 | | Etotal =770.157 grad(E)=79.122 E(BOND)=180.230 E(ANGL)=369.182 | | E(IMPR)=62.595 E(VDW )=21.276 E(CDIH)=50.921 E(NOE )=85.953 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961403 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1510.183 E(kin)=732.339 temperature=913.333 | | Etotal =777.844 grad(E)=79.124 E(BOND)=180.230 E(ANGL)=369.182 | | E(IMPR)=62.595 E(VDW )=28.963 E(CDIH)=50.921 E(NOE )=85.953 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1497.234 E(kin)=750.543 temperature=936.036 | | Etotal =746.690 grad(E)=74.763 E(BOND)=186.639 E(ANGL)=333.874 | | E(IMPR)=93.804 E(VDW )=23.838 E(CDIH)=48.598 E(NOE )=59.936 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04004 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1505.809 E(kin)=750.543 temperature=936.036 | | Etotal =755.266 grad(E)=74.763 E(BOND)=186.639 E(ANGL)=333.874 | | E(IMPR)=93.804 E(VDW )=32.414 E(CDIH)=48.598 E(NOE )=59.936 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1406.558 E(kin)=663.838 temperature=827.902 | | Etotal =742.720 grad(E)=78.741 E(BOND)=201.009 E(ANGL)=315.492 | | E(IMPR)=87.470 E(VDW )=16.914 E(CDIH)=53.372 E(NOE )=68.464 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974003 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1412.040 E(kin)=663.838 temperature=827.902 | | Etotal =748.202 grad(E)=78.745 E(BOND)=201.009 E(ANGL)=315.492 | | E(IMPR)=87.470 E(VDW )=22.396 E(CDIH)=53.372 E(NOE )=68.464 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1382.040 E(kin)=671.206 temperature=837.092 | | Etotal =710.834 grad(E)=77.023 E(BOND)=177.963 E(ANGL)=310.341 | | E(IMPR)=86.072 E(VDW )=29.236 E(CDIH)=50.863 E(NOE )=56.360 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04636 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1391.783 E(kin)=671.206 temperature=837.092 | | Etotal =720.577 grad(E)=77.032 E(BOND)=177.963 E(ANGL)=310.341 | | E(IMPR)=86.072 E(VDW )=38.979 E(CDIH)=50.863 E(NOE )=56.360 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1329.744 E(kin)=602.446 temperature=751.337 | | Etotal =727.298 grad(E)=79.502 E(BOND)=213.061 E(ANGL)=309.957 | | E(IMPR)=87.519 E(VDW )=26.972 E(CDIH)=38.938 E(NOE )=50.851 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00178 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1338.330 E(kin)=602.446 temperature=751.337 | | Etotal =735.884 grad(E)=79.502 E(BOND)=213.061 E(ANGL)=309.957 | | E(IMPR)=87.519 E(VDW )=35.558 E(CDIH)=38.938 E(NOE )=50.851 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1260.737 E(kin)=550.929 temperature=687.089 | | Etotal =709.807 grad(E)=82.711 E(BOND)=190.352 E(ANGL)=306.660 | | E(IMPR)=86.804 E(VDW )=30.389 E(CDIH)=35.986 E(NOE )=59.617 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981555 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1270.707 E(kin)=550.929 temperature=687.089 | | Etotal =719.778 grad(E)=82.716 E(BOND)=190.352 E(ANGL)=306.660 | | E(IMPR)=86.804 E(VDW )=40.359 E(CDIH)=35.986 E(NOE )=59.617 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1167.845 E(kin)=526.043 temperature=656.052 | | Etotal =641.802 grad(E)=75.790 E(BOND)=199.254 E(ANGL)=261.918 | | E(IMPR)=59.356 E(VDW )=37.111 E(CDIH)=41.677 E(NOE )=42.485 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00931 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1179.735 E(kin)=526.043 temperature=656.052 | | Etotal =653.692 grad(E)=75.802 E(BOND)=199.254 E(ANGL)=261.918 | | E(IMPR)=59.356 E(VDW )=49.000 E(CDIH)=41.677 E(NOE )=42.485 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1069.638 E(kin)=509.674 temperature=635.638 | | Etotal =559.964 grad(E)=70.908 E(BOND)=139.899 E(ANGL)=254.379 | | E(IMPR)=49.523 E(VDW )=40.916 E(CDIH)=25.296 E(NOE )=49.950 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05940 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1082.054 E(kin)=509.674 temperature=635.638 | | Etotal =572.379 grad(E)=70.908 E(BOND)=139.899 E(ANGL)=254.379 | | E(IMPR)=49.523 E(VDW )=53.332 E(CDIH)=25.296 E(NOE )=49.950 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1006.102 E(kin)=437.269 temperature=545.338 | | Etotal =568.833 grad(E)=70.699 E(BOND)=167.318 E(ANGL)=228.750 | | E(IMPR)=55.780 E(VDW )=33.114 E(CDIH)=30.278 E(NOE )=53.595 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991523 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1014.423 E(kin)=437.269 temperature=545.338 | | Etotal =577.154 grad(E)=70.719 E(BOND)=167.318 E(ANGL)=228.750 | | E(IMPR)=55.780 E(VDW )=41.435 E(CDIH)=30.278 E(NOE )=53.595 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=912.488 E(kin)=412.214 temperature=514.091 | | Etotal =500.274 grad(E)=66.086 E(BOND)=151.848 E(ANGL)=203.761 | | E(IMPR)=43.312 E(VDW )=26.324 E(CDIH)=19.996 E(NOE )=55.034 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02818 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=918.513 E(kin)=412.214 temperature=514.091 | | Etotal =506.299 grad(E)=66.108 E(BOND)=151.848 E(ANGL)=203.761 | | E(IMPR)=43.312 E(VDW )=32.349 E(CDIH)=19.996 E(NOE )=55.034 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=837.832 E(kin)=355.898 temperature=443.857 | | Etotal =481.933 grad(E)=66.591 E(BOND)=134.776 E(ANGL)=187.553 | | E(IMPR)=48.977 E(VDW )=37.233 E(CDIH)=14.091 E(NOE )=59.305 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986348 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=846.637 E(kin)=355.898 temperature=443.857 | | Etotal =490.739 grad(E)=66.616 E(BOND)=134.776 E(ANGL)=187.553 | | E(IMPR)=48.977 E(VDW )=46.038 E(CDIH)=14.091 E(NOE )=59.305 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=752.947 E(kin)=321.021 temperature=400.360 | | Etotal =431.925 grad(E)=60.002 E(BOND)=110.008 E(ANGL)=174.754 | | E(IMPR)=46.698 E(VDW )=21.755 E(CDIH)=17.462 E(NOE )=61.248 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00090 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=756.219 E(kin)=321.021 temperature=400.360 | | Etotal =435.197 grad(E)=60.012 E(BOND)=110.008 E(ANGL)=174.754 | | E(IMPR)=46.698 E(VDW )=25.027 E(CDIH)=17.462 E(NOE )=61.248 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=676.743 E(kin)=277.098 temperature=345.582 | | Etotal =399.645 grad(E)=59.465 E(BOND)=98.407 E(ANGL)=164.233 | | E(IMPR)=43.544 E(VDW )=25.044 E(CDIH)=19.111 E(NOE )=49.306 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987376 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=680.852 E(kin)=277.098 temperature=345.582 | | Etotal =403.754 grad(E)=59.498 E(BOND)=98.407 E(ANGL)=164.233 | | E(IMPR)=43.544 E(VDW )=29.153 E(CDIH)=19.111 E(NOE )=49.306 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=598.984 E(kin)=248.106 temperature=309.424 | | Etotal =350.879 grad(E)=53.213 E(BOND)=97.051 E(ANGL)=130.079 | | E(IMPR)=26.388 E(VDW )=25.195 E(CDIH)=15.816 E(NOE )=56.348 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03141 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=601.735 E(kin)=248.106 temperature=309.424 | | Etotal =353.630 grad(E)=53.256 E(BOND)=97.051 E(ANGL)=130.079 | | E(IMPR)=26.388 E(VDW )=27.946 E(CDIH)=15.816 E(NOE )=56.348 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=510.382 E(kin)=207.655 temperature=258.975 | | Etotal =302.728 grad(E)=47.544 E(BOND)=71.193 E(ANGL)=120.564 | | E(IMPR)=23.631 E(VDW )=8.142 E(CDIH)=10.593 E(NOE )=68.605 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03590 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=508.985 E(kin)=207.655 temperature=258.975 | | Etotal =301.331 grad(E)=47.529 E(BOND)=71.193 E(ANGL)=120.564 | | E(IMPR)=23.631 E(VDW )=6.745 E(CDIH)=10.593 E(NOE )=68.605 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=428.046 E(kin)=159.122 temperature=198.448 | | Etotal =268.924 grad(E)=43.694 E(BOND)=55.194 E(ANGL)=104.727 | | E(IMPR)=25.673 E(VDW )=12.429 E(CDIH)=10.305 E(NOE )=60.595 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992239 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=427.865 E(kin)=159.122 temperature=198.448 | | Etotal =268.743 grad(E)=43.691 E(BOND)=55.194 E(ANGL)=104.727 | | E(IMPR)=25.673 E(VDW )=12.248 E(CDIH)=10.305 E(NOE )=60.595 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=348.165 E(kin)=117.221 temperature=146.192 | | Etotal =230.944 grad(E)=40.448 E(BOND)=45.540 E(ANGL)=90.808 | | E(IMPR)=19.440 E(VDW )=8.342 E(CDIH)=7.956 E(NOE )=58.858 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974612 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.944 E(kin)=117.221 temperature=146.192 | | Etotal =229.722 grad(E)=40.481 E(BOND)=45.540 E(ANGL)=90.808 | | E(IMPR)=19.440 E(VDW )=7.121 E(CDIH)=7.956 E(NOE )=58.858 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=258.692 E(kin)=79.632 temperature=99.312 | | Etotal =179.061 grad(E)=32.142 E(BOND)=33.098 E(ANGL)=59.280 | | E(IMPR)=12.484 E(VDW )=4.429 E(CDIH)=13.508 E(NOE )=56.263 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993121 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =134.120 grad(E)=3.568 E(BOND)=5.712 E(ANGL)=23.797 | | E(IMPR)=4.515 E(VDW )=30.983 E(CDIH)=11.602 E(NOE )=57.510 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =127.985 grad(E)=1.594 E(BOND)=5.744 E(ANGL)=24.075 | | E(IMPR)=3.491 E(VDW )=26.357 E(CDIH)=11.273 E(NOE )=57.045 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =125.371 grad(E)=1.770 E(BOND)=5.331 E(ANGL)=24.085 | | E(IMPR)=3.514 E(VDW )=24.294 E(CDIH)=11.898 E(NOE )=56.249 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =122.857 grad(E)=1.355 E(BOND)=4.822 E(ANGL)=23.883 | | E(IMPR)=3.559 E(VDW )=22.252 E(CDIH)=11.899 E(NOE )=56.441 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =120.567 grad(E)=1.470 E(BOND)=4.290 E(ANGL)=22.658 | | E(IMPR)=3.308 E(VDW )=21.702 E(CDIH)=11.759 E(NOE )=56.850 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =119.088 grad(E)=1.144 E(BOND)=4.278 E(ANGL)=22.040 | | E(IMPR)=3.294 E(VDW )=21.124 E(CDIH)=11.528 E(NOE )=56.825 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =118.082 grad(E)=1.048 E(BOND)=3.980 E(ANGL)=21.385 | | E(IMPR)=3.059 E(VDW )=20.692 E(CDIH)=10.936 E(NOE )=58.030 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =117.335 grad(E)=1.009 E(BOND)=4.120 E(ANGL)=21.049 | | E(IMPR)=3.011 E(VDW )=20.249 E(CDIH)=11.040 E(NOE )=57.866 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =116.869 grad(E)=0.721 E(BOND)=3.963 E(ANGL)=20.460 | | E(IMPR)=3.038 E(VDW )=20.000 E(CDIH)=11.483 E(NOE )=57.925 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =116.532 grad(E)=0.494 E(BOND)=4.039 E(ANGL)=20.497 | | E(IMPR)=2.967 E(VDW )=19.979 E(CDIH)=11.323 E(NOE )=57.728 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =116.259 grad(E)=0.600 E(BOND)=4.053 E(ANGL)=20.539 | | E(IMPR)=2.976 E(VDW )=19.870 E(CDIH)=11.311 E(NOE )=57.510 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =115.975 grad(E)=0.483 E(BOND)=4.030 E(ANGL)=20.707 | | E(IMPR)=2.997 E(VDW )=19.609 E(CDIH)=11.342 E(NOE )=57.290 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =115.746 grad(E)=0.541 E(BOND)=4.078 E(ANGL)=20.657 | | E(IMPR)=2.959 E(VDW )=19.600 E(CDIH)=11.331 E(NOE )=57.121 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =115.419 grad(E)=0.924 E(BOND)=3.959 E(ANGL)=20.273 | | E(IMPR)=3.014 E(VDW )=19.381 E(CDIH)=11.652 E(NOE )=57.140 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =115.118 grad(E)=0.653 E(BOND)=3.980 E(ANGL)=20.367 | | E(IMPR)=3.010 E(VDW )=19.166 E(CDIH)=11.816 E(NOE )=56.779 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =114.846 grad(E)=0.399 E(BOND)=3.976 E(ANGL)=20.703 | | E(IMPR)=3.019 E(VDW )=19.027 E(CDIH)=11.853 E(NOE )=56.267 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =114.630 grad(E)=0.465 E(BOND)=3.930 E(ANGL)=20.857 | | E(IMPR)=3.011 E(VDW )=18.748 E(CDIH)=11.854 E(NOE )=56.230 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =114.507 grad(E)=0.316 E(BOND)=3.997 E(ANGL)=20.665 | | E(IMPR)=3.046 E(VDW )=18.823 E(CDIH)=11.732 E(NOE )=56.244 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =114.459 grad(E)=0.223 E(BOND)=3.986 E(ANGL)=20.507 | | E(IMPR)=3.030 E(VDW )=18.943 E(CDIH)=11.707 E(NOE )=56.285 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =114.392 grad(E)=0.279 E(BOND)=3.870 E(ANGL)=20.476 | | E(IMPR)=2.986 E(VDW )=18.904 E(CDIH)=11.809 E(NOE )=56.347 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =114.307 grad(E)=0.320 E(BOND)=3.977 E(ANGL)=20.470 | | E(IMPR)=2.981 E(VDW )=18.755 E(CDIH)=11.811 E(NOE )=56.312 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =114.190 grad(E)=0.297 E(BOND)=3.997 E(ANGL)=20.574 | | E(IMPR)=2.979 E(VDW )=18.545 E(CDIH)=11.851 E(NOE )=56.244 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =114.038 grad(E)=0.420 E(BOND)=3.955 E(ANGL)=20.468 | | E(IMPR)=2.969 E(VDW )=18.618 E(CDIH)=11.963 E(NOE )=56.065 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =113.850 grad(E)=0.410 E(BOND)=4.105 E(ANGL)=20.356 | | E(IMPR)=2.924 E(VDW )=18.702 E(CDIH)=11.915 E(NOE )=55.848 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =113.615 grad(E)=0.581 E(BOND)=4.073 E(ANGL)=20.119 | | E(IMPR)=2.884 E(VDW )=18.732 E(CDIH)=12.150 E(NOE )=55.656 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =113.267 grad(E)=0.560 E(BOND)=4.089 E(ANGL)=20.507 | | E(IMPR)=2.931 E(VDW )=18.453 E(CDIH)=12.436 E(NOE )=54.851 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =113.077 grad(E)=0.428 E(BOND)=3.979 E(ANGL)=20.491 | | E(IMPR)=2.931 E(VDW )=18.546 E(CDIH)=12.498 E(NOE )=54.632 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =112.772 grad(E)=0.795 E(BOND)=3.929 E(ANGL)=20.426 | | E(IMPR)=3.098 E(VDW )=18.580 E(CDIH)=12.694 E(NOE )=54.045 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =112.435 grad(E)=0.616 E(BOND)=3.789 E(ANGL)=20.102 | | E(IMPR)=3.157 E(VDW )=18.442 E(CDIH)=12.913 E(NOE )=54.032 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =112.208 grad(E)=0.621 E(BOND)=3.815 E(ANGL)=20.438 | | E(IMPR)=3.054 E(VDW )=18.444 E(CDIH)=12.688 E(NOE )=53.770 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =112.061 grad(E)=0.490 E(BOND)=3.956 E(ANGL)=20.578 | | E(IMPR)=3.053 E(VDW )=18.364 E(CDIH)=12.529 E(NOE )=53.582 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =111.909 grad(E)=0.393 E(BOND)=3.859 E(ANGL)=20.915 | | E(IMPR)=3.088 E(VDW )=18.253 E(CDIH)=12.499 E(NOE )=53.295 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =111.718 grad(E)=0.423 E(BOND)=3.802 E(ANGL)=20.485 | | E(IMPR)=3.099 E(VDW )=18.241 E(CDIH)=12.415 E(NOE )=53.677 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =111.584 grad(E)=0.326 E(BOND)=3.766 E(ANGL)=20.342 | | E(IMPR)=3.139 E(VDW )=18.223 E(CDIH)=12.551 E(NOE )=53.563 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0001 ----------------------- | Etotal =111.490 grad(E)=0.373 E(BOND)=3.737 E(ANGL)=20.255 | | E(IMPR)=3.134 E(VDW )=18.081 E(CDIH)=12.632 E(NOE )=53.650 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =111.385 grad(E)=0.270 E(BOND)=3.877 E(ANGL)=20.378 | | E(IMPR)=3.084 E(VDW )=17.868 E(CDIH)=12.328 E(NOE )=53.849 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =111.278 grad(E)=0.343 E(BOND)=3.891 E(ANGL)=20.362 | | E(IMPR)=3.092 E(VDW )=17.850 E(CDIH)=12.383 E(NOE )=53.700 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =111.182 grad(E)=0.274 E(BOND)=3.804 E(ANGL)=20.309 | | E(IMPR)=3.083 E(VDW )=17.913 E(CDIH)=12.413 E(NOE )=53.661 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =111.057 grad(E)=0.500 E(BOND)=3.797 E(ANGL)=20.250 | | E(IMPR)=3.098 E(VDW )=17.954 E(CDIH)=12.344 E(NOE )=53.615 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.882 grad(E)=0.248 E(BOND)=3.732 E(ANGL)=20.226 | | E(IMPR)=3.094 E(VDW )=17.871 E(CDIH)=12.455 E(NOE )=53.505 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.030 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.030 E(NOE)= 38.976 NOEPRI: RMS diff. = 0.080, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.080, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.798135E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.253 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.812 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.111 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.651 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.919 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.91857 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.370415E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.517 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.517431 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.377 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.376888 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_52.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_52.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 53.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 105554453. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.16563 0.22630 -0.18485 ang. mom. [amu A/ps] : 11242.84160 9236.53098 12275.15146 kin. ener. [Kcal/mol] : 3.62655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1570.509 E(kin)=790.980 temperature=986.467 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1989.834 E(kin)=826.881 temperature=1031.241 | | Etotal =1162.953 grad(E)=57.395 E(BOND)=218.641 E(ANGL)=400.964 | | E(IMPR)=105.946 E(VDW )=12.524 E(CDIH)=134.595 E(NOE )=290.283 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1879.067 E(kin)=834.492 temperature=1040.732 | | Etotal =1044.575 grad(E)=53.030 E(BOND)=181.583 E(ANGL)=339.215 | | E(IMPR)=134.243 E(VDW )=13.814 E(CDIH)=92.770 E(NOE )=282.949 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1808.015 E(kin)=850.317 temperature=1060.468 | | Etotal =957.698 grad(E)=51.851 E(BOND)=193.000 E(ANGL)=331.957 | | E(IMPR)=105.349 E(VDW )=16.964 E(CDIH)=89.694 E(NOE )=220.734 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1786.171 E(kin)=759.803 temperature=947.585 | | Etotal =1026.368 grad(E)=54.288 E(BOND)=201.704 E(ANGL)=429.482 | | E(IMPR)=106.403 E(VDW )=20.522 E(CDIH)=87.343 E(NOE )=180.915 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1766.591 E(kin)=831.761 temperature=1037.326 | | Etotal =934.830 grad(E)=49.273 E(BOND)=157.693 E(ANGL)=422.993 | | E(IMPR)=95.300 E(VDW )=22.838 E(CDIH)=85.025 E(NOE )=150.980 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1715.067 E(kin)=814.943 temperature=1016.351 | | Etotal =900.124 grad(E)=53.484 E(BOND)=197.029 E(ANGL)=343.854 | | E(IMPR)=95.729 E(VDW )=25.867 E(CDIH)=98.227 E(NOE )=139.418 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1753.878 E(kin)=807.665 temperature=1007.275 | | Etotal =946.212 grad(E)=54.490 E(BOND)=200.471 E(ANGL)=353.467 | | E(IMPR)=106.259 E(VDW )=24.732 E(CDIH)=146.544 E(NOE )=114.741 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1731.389 E(kin)=812.462 temperature=1013.258 | | Etotal =918.927 grad(E)=52.128 E(BOND)=195.748 E(ANGL)=357.856 | | E(IMPR)=95.952 E(VDW )=28.550 E(CDIH)=132.540 E(NOE )=108.281 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1770.144 E(kin)=796.383 temperature=993.205 | | Etotal =973.761 grad(E)=54.889 E(BOND)=171.211 E(ANGL)=393.575 | | E(IMPR)=116.148 E(VDW )=32.646 E(CDIH)=135.962 E(NOE )=124.220 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1747.049 E(kin)=807.976 temperature=1007.663 | | Etotal =939.073 grad(E)=54.256 E(BOND)=183.137 E(ANGL)=377.718 | | E(IMPR)=98.878 E(VDW )=30.802 E(CDIH)=93.785 E(NOE )=154.753 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1557.623 E(kin)=812.665 temperature=1013.511 | | Etotal =744.958 grad(E)=51.152 E(BOND)=171.727 E(ANGL)=336.194 | | E(IMPR)=67.032 E(VDW )=28.631 E(CDIH)=53.103 E(NOE )=88.272 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1593.290 E(kin)=792.213 temperature=988.004 | | Etotal =801.077 grad(E)=51.513 E(BOND)=198.969 E(ANGL)=360.918 | | E(IMPR)=74.226 E(VDW )=23.832 E(CDIH)=77.122 E(NOE )=66.010 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1640.181 E(kin)=806.669 temperature=1006.032 | | Etotal =833.512 grad(E)=53.823 E(BOND)=202.398 E(ANGL)=391.050 | | E(IMPR)=81.758 E(VDW )=23.227 E(CDIH)=60.678 E(NOE )=74.402 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1619.021 E(kin)=802.462 temperature=1000.786 | | Etotal =816.559 grad(E)=52.681 E(BOND)=195.062 E(ANGL)=352.327 | | E(IMPR)=110.748 E(VDW )=18.819 E(CDIH)=55.120 E(NOE )=84.484 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1609.365 E(kin)=810.818 temperature=1011.208 | | Etotal =798.547 grad(E)=53.465 E(BOND)=191.788 E(ANGL)=370.030 | | E(IMPR)=99.726 E(VDW )=15.630 E(CDIH)=46.171 E(NOE )=75.201 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1484.111 E(kin)=786.492 temperature=980.870 | | Etotal =697.618 grad(E)=52.106 E(BOND)=172.608 E(ANGL)=359.281 | | E(IMPR)=79.177 E(VDW )=19.809 E(CDIH)=39.633 E(NOE )=27.110 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1570.448 E(kin)=777.821 temperature=970.055 | | Etotal =792.627 grad(E)=55.907 E(BOND)=224.258 E(ANGL)=371.518 | | E(IMPR)=100.421 E(VDW )=24.359 E(CDIH)=51.362 E(NOE )=20.710 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1527.821 E(kin)=804.058 temperature=1002.777 | | Etotal =723.762 grad(E)=52.658 E(BOND)=165.311 E(ANGL)=391.616 | | E(IMPR)=79.896 E(VDW )=26.777 E(CDIH)=45.676 E(NOE )=14.486 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1537.014 E(kin)=811.566 temperature=1012.140 | | Etotal =725.448 grad(E)=51.646 E(BOND)=177.302 E(ANGL)=365.573 | | E(IMPR)=91.257 E(VDW )=28.973 E(CDIH)=38.162 E(NOE )=24.182 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1536.453 E(kin)=843.221 temperature=1051.619 | | Etotal =693.232 grad(E)=51.672 E(BOND)=168.856 E(ANGL)=347.988 | | E(IMPR)=81.336 E(VDW )=41.324 E(CDIH)=39.570 E(NOE )=14.159 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1609.514 E(kin)=806.358 temperature=1005.646 | | Etotal =803.156 grad(E)=50.314 E(BOND)=155.420 E(ANGL)=399.881 | | E(IMPR)=91.604 E(VDW )=51.234 E(CDIH)=59.850 E(NOE )=45.166 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1610.306 E(kin)=811.474 temperature=1012.026 | | Etotal =798.832 grad(E)=54.561 E(BOND)=179.618 E(ANGL)=420.096 | | E(IMPR)=69.272 E(VDW )=52.913 E(CDIH)=35.878 E(NOE )=41.053 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1687.974 E(kin)=798.710 temperature=996.107 | | Etotal =889.264 grad(E)=56.252 E(BOND)=195.926 E(ANGL)=423.736 | | E(IMPR)=108.719 E(VDW )=61.235 E(CDIH)=31.073 E(NOE )=68.574 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1650.584 E(kin)=823.341 temperature=1026.825 | | Etotal =827.244 grad(E)=56.291 E(BOND)=209.963 E(ANGL)=390.155 | | E(IMPR)=65.298 E(VDW )=59.149 E(CDIH)=27.549 E(NOE )=75.129 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1601.738 E(kin)=795.708 temperature=992.363 | | Etotal =806.030 grad(E)=56.115 E(BOND)=224.462 E(ANGL)=362.552 | | E(IMPR)=89.723 E(VDW )=54.455 E(CDIH)=37.186 E(NOE )=37.652 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1609.526 E(kin)=825.259 temperature=1029.217 | | Etotal =784.267 grad(E)=54.051 E(BOND)=183.653 E(ANGL)=394.428 | | E(IMPR)=100.706 E(VDW )=45.945 E(CDIH)=25.884 E(NOE )=33.651 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1637.444 E(kin)=851.771 temperature=1062.282 | | Etotal =785.673 grad(E)=55.705 E(BOND)=216.039 E(ANGL)=384.724 | | E(IMPR)=90.649 E(VDW )=37.079 E(CDIH)=37.417 E(NOE )=19.765 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1606.474 E(kin)=833.888 temperature=1039.980 | | Etotal =772.586 grad(E)=51.396 E(BOND)=190.380 E(ANGL)=385.746 | | E(IMPR)=99.409 E(VDW )=31.892 E(CDIH)=38.451 E(NOE )=26.708 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1531.731 E(kin)=792.058 temperature=987.811 | | Etotal =739.673 grad(E)=53.656 E(BOND)=165.427 E(ANGL)=419.081 | | E(IMPR)=83.377 E(VDW )=28.090 E(CDIH)=20.695 E(NOE )=23.003 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1572.609 E(kin)=824.097 temperature=1027.768 | | Etotal =748.512 grad(E)=54.030 E(BOND)=178.705 E(ANGL)=387.679 | | E(IMPR)=100.871 E(VDW )=27.022 E(CDIH)=25.641 E(NOE )=28.595 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1564.526 E(kin)=819.921 temperature=1022.560 | | Etotal =744.606 grad(E)=54.395 E(BOND)=216.663 E(ANGL)=368.368 | | E(IMPR)=82.923 E(VDW )=25.520 E(CDIH)=35.047 E(NOE )=16.085 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1526.591 E(kin)=805.742 temperature=1004.877 | | Etotal =720.849 grad(E)=54.749 E(BOND)=204.591 E(ANGL)=371.883 | | E(IMPR)=66.320 E(VDW )=21.349 E(CDIH)=43.016 E(NOE )=13.691 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1530.302 E(kin)=818.849 temperature=1021.223 | | Etotal =711.453 grad(E)=54.530 E(BOND)=205.309 E(ANGL)=352.139 | | E(IMPR)=68.776 E(VDW )=20.917 E(CDIH)=46.516 E(NOE )=17.797 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1569.575 E(kin)=778.169 temperature=970.490 | | Etotal =791.406 grad(E)=56.637 E(BOND)=223.763 E(ANGL)=393.294 | | E(IMPR)=88.355 E(VDW )=19.821 E(CDIH)=31.896 E(NOE )=34.276 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1575.872 E(kin)=813.382 temperature=1014.405 | | Etotal =762.490 grad(E)=55.531 E(BOND)=194.211 E(ANGL)=382.253 | | E(IMPR)=97.916 E(VDW )=18.524 E(CDIH)=40.514 E(NOE )=29.071 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1572.799 E(kin)=812.122 temperature=1012.834 | | Etotal =760.677 grad(E)=56.640 E(BOND)=214.590 E(ANGL)=365.322 | | E(IMPR)=90.871 E(VDW )=18.884 E(CDIH)=39.105 E(NOE )=31.906 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1592.283 E(kin)=804.069 temperature=1002.791 | | Etotal =788.213 grad(E)=56.799 E(BOND)=218.171 E(ANGL)=380.876 | | E(IMPR)=91.900 E(VDW )=22.085 E(CDIH)=48.449 E(NOE )=26.733 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1605.434 E(kin)=780.599 temperature=973.520 | | Etotal =824.835 grad(E)=60.312 E(BOND)=210.989 E(ANGL)=395.376 | | E(IMPR)=96.513 E(VDW )=24.863 E(CDIH)=49.974 E(NOE )=47.120 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1565.179 E(kin)=850.244 temperature=1060.378 | | Etotal =714.935 grad(E)=53.719 E(BOND)=172.368 E(ANGL)=362.535 | | E(IMPR)=85.621 E(VDW )=28.084 E(CDIH)=44.902 E(NOE )=21.425 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1571.738 E(kin)=825.836 temperature=1029.937 | | Etotal =745.902 grad(E)=55.423 E(BOND)=206.624 E(ANGL)=346.290 | | E(IMPR)=93.374 E(VDW )=31.844 E(CDIH)=46.689 E(NOE )=21.080 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1632.598 E(kin)=781.977 temperature=975.239 | | Etotal =850.621 grad(E)=56.787 E(BOND)=227.318 E(ANGL)=405.173 | | E(IMPR)=93.832 E(VDW )=34.467 E(CDIH)=51.811 E(NOE )=38.021 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1571.408 E(kin)=831.683 temperature=1037.228 | | Etotal =739.726 grad(E)=54.626 E(BOND)=199.755 E(ANGL)=352.042 | | E(IMPR)=94.072 E(VDW )=39.697 E(CDIH)=30.372 E(NOE )=23.787 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1578.978 E(kin)=806.899 temperature=1006.320 | | Etotal =772.079 grad(E)=55.816 E(BOND)=206.591 E(ANGL)=349.234 | | E(IMPR)=99.942 E(VDW )=38.610 E(CDIH)=53.050 E(NOE )=24.652 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1627.489 E(kin)=796.371 temperature=993.189 | | Etotal =831.119 grad(E)=59.542 E(BOND)=237.302 E(ANGL)=367.525 | | E(IMPR)=112.141 E(VDW )=36.720 E(CDIH)=58.616 E(NOE )=18.815 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1586.525 E(kin)=815.348 temperature=1016.856 | | Etotal =771.178 grad(E)=55.881 E(BOND)=221.522 E(ANGL)=366.485 | | E(IMPR)=84.939 E(VDW )=37.051 E(CDIH)=45.561 E(NOE )=15.621 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1578.635 E(kin)=756.675 temperature=943.683 | | Etotal =821.961 grad(E)=61.035 E(BOND)=250.255 E(ANGL)=395.868 | | E(IMPR)=101.131 E(VDW )=34.488 E(CDIH)=31.118 E(NOE )=9.100 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1592.422 E(kin)=804.412 temperature=1003.218 | | Etotal =788.010 grad(E)=58.942 E(BOND)=221.034 E(ANGL)=366.830 | | E(IMPR)=97.863 E(VDW )=30.873 E(CDIH)=47.664 E(NOE )=23.746 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1582.795 E(kin)=793.933 temperature=990.149 | | Etotal =788.862 grad(E)=56.150 E(BOND)=221.330 E(ANGL)=386.417 | | E(IMPR)=95.271 E(VDW )=27.305 E(CDIH)=32.423 E(NOE )=26.116 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1568.920 E(kin)=790.753 temperature=986.183 | | Etotal =778.167 grad(E)=58.468 E(BOND)=230.265 E(ANGL)=365.455 | | E(IMPR)=101.143 E(VDW )=26.892 E(CDIH)=32.128 E(NOE )=22.284 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1566.990 E(kin)=785.966 temperature=980.214 | | Etotal =781.023 grad(E)=57.791 E(BOND)=219.808 E(ANGL)=394.254 | | E(IMPR)=84.926 E(VDW )=27.140 E(CDIH)=42.352 E(NOE )=12.543 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1550.913 E(kin)=772.757 temperature=963.740 | | Etotal =778.156 grad(E)=58.842 E(BOND)=250.211 E(ANGL)=372.186 | | E(IMPR)=67.953 E(VDW )=28.797 E(CDIH)=38.048 E(NOE )=20.961 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1555.240 E(kin)=778.667 temperature=971.110 | | Etotal =776.574 grad(E)=59.972 E(BOND)=224.981 E(ANGL)=375.335 | | E(IMPR)=78.220 E(VDW )=31.211 E(CDIH)=39.542 E(NOE )=27.283 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1628.874 E(kin)=776.681 temperature=968.633 | | Etotal =852.193 grad(E)=58.416 E(BOND)=217.688 E(ANGL)=448.838 | | E(IMPR)=88.729 E(VDW )=34.985 E(CDIH)=53.328 E(NOE )=8.624 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1572.423 E(kin)=760.444 temperature=948.383 | | Etotal =811.980 grad(E)=58.347 E(BOND)=215.372 E(ANGL)=434.103 | | E(IMPR)=81.148 E(VDW )=34.416 E(CDIH)=32.937 E(NOE )=14.005 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1586.035 E(kin)=799.631 temperature=997.255 | | Etotal =786.404 grad(E)=58.877 E(BOND)=227.461 E(ANGL)=392.469 | | E(IMPR)=78.511 E(VDW )=30.765 E(CDIH)=28.802 E(NOE )=28.396 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1562.988 E(kin)=769.848 temperature=960.112 | | Etotal =793.141 grad(E)=60.880 E(BOND)=261.011 E(ANGL)=386.581 | | E(IMPR)=61.362 E(VDW )=27.726 E(CDIH)=32.878 E(NOE )=23.583 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1552.990 E(kin)=828.034 temperature=1032.679 | | Etotal =724.956 grad(E)=55.246 E(BOND)=192.414 E(ANGL)=360.417 | | E(IMPR)=82.978 E(VDW )=25.772 E(CDIH)=40.183 E(NOE )=23.191 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1583.439 E(kin)=800.706 temperature=998.597 | | Etotal =782.732 grad(E)=58.175 E(BOND)=228.191 E(ANGL)=370.327 | | E(IMPR)=90.573 E(VDW )=26.386 E(CDIH)=36.595 E(NOE )=30.661 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1566.487 E(kin)=802.954 temperature=1001.400 | | Etotal =763.533 grad(E)=56.870 E(BOND)=204.280 E(ANGL)=387.136 | | E(IMPR)=99.913 E(VDW )=23.719 E(CDIH)=23.105 E(NOE )=25.380 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1599.097 E(kin)=794.679 temperature=991.080 | | Etotal =804.418 grad(E)=58.674 E(BOND)=229.105 E(ANGL)=386.152 | | E(IMPR)=113.205 E(VDW )=22.889 E(CDIH)=41.559 E(NOE )=11.508 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1581.007 E(kin)=811.065 temperature=1011.515 | | Etotal =769.943 grad(E)=59.044 E(BOND)=227.958 E(ANGL)=373.738 | | E(IMPR)=89.236 E(VDW )=21.166 E(CDIH)=44.680 E(NOE )=13.164 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1564.806 E(kin)=815.489 temperature=1017.033 | | Etotal =749.317 grad(E)=57.922 E(BOND)=203.044 E(ANGL)=378.819 | | E(IMPR)=84.238 E(VDW )=21.735 E(CDIH)=34.956 E(NOE )=26.525 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1593.857 E(kin)=783.384 temperature=976.993 | | Etotal =810.473 grad(E)=62.629 E(BOND)=248.873 E(ANGL)=377.142 | | E(IMPR)=98.878 E(VDW )=22.742 E(CDIH)=31.078 E(NOE )=31.759 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1576.438 E(kin)=779.821 temperature=972.550 | | Etotal =796.616 grad(E)=59.013 E(BOND)=251.412 E(ANGL)=373.156 | | E(IMPR)=111.690 E(VDW )=23.465 E(CDIH)=26.153 E(NOE )=10.740 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1561.433 E(kin)=802.568 temperature=1000.918 | | Etotal =758.865 grad(E)=56.915 E(BOND)=225.508 E(ANGL)=372.957 | | E(IMPR)=99.319 E(VDW )=23.155 E(CDIH)=26.992 E(NOE )=10.935 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1608.544 E(kin)=814.384 temperature=1015.654 | | Etotal =794.160 grad(E)=59.100 E(BOND)=242.325 E(ANGL)=387.408 | | E(IMPR)=88.357 E(VDW )=24.425 E(CDIH)=31.326 E(NOE )=20.321 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1612.751 E(kin)=761.788 temperature=950.060 | | Etotal =850.963 grad(E)=62.251 E(BOND)=254.478 E(ANGL)=393.506 | | E(IMPR)=130.216 E(VDW )=25.568 E(CDIH)=18.889 E(NOE )=28.307 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1597.288 E(kin)=834.420 temperature=1040.643 | | Etotal =762.868 grad(E)=58.761 E(BOND)=245.674 E(ANGL)=379.710 | | E(IMPR)=72.115 E(VDW )=24.649 E(CDIH)=22.216 E(NOE )=18.505 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1606.246 E(kin)=812.363 temperature=1013.134 | | Etotal =793.883 grad(E)=60.551 E(BOND)=242.163 E(ANGL)=382.744 | | E(IMPR)=84.139 E(VDW )=24.968 E(CDIH)=31.656 E(NOE )=28.213 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1579.451 E(kin)=766.100 temperature=955.437 | | Etotal =813.351 grad(E)=62.643 E(BOND)=275.857 E(ANGL)=398.643 | | E(IMPR)=70.739 E(VDW )=25.971 E(CDIH)=25.280 E(NOE )=16.861 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1584.595 E(kin)=816.614 temperature=1018.436 | | Etotal =767.980 grad(E)=59.343 E(BOND)=225.939 E(ANGL)=380.442 | | E(IMPR)=87.944 E(VDW )=27.067 E(CDIH)=28.497 E(NOE )=18.091 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1633.171 E(kin)=758.614 temperature=946.102 | | Etotal =874.557 grad(E)=64.956 E(BOND)=278.867 E(ANGL)=422.183 | | E(IMPR)=88.744 E(VDW )=29.028 E(CDIH)=34.374 E(NOE )=21.361 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1651.070 E(kin)=776.225 temperature=968.065 | | Etotal =874.845 grad(E)=62.819 E(BOND)=262.755 E(ANGL)=440.496 | | E(IMPR)=84.344 E(VDW )=28.647 E(CDIH)=34.665 E(NOE )=23.939 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1629.734 E(kin)=803.053 temperature=1001.523 | | Etotal =826.681 grad(E)=62.440 E(BOND)=289.954 E(ANGL)=371.809 | | E(IMPR)=72.513 E(VDW )=25.804 E(CDIH)=48.323 E(NOE )=18.277 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1642.769 E(kin)=830.493 temperature=1035.745 | | Etotal =812.276 grad(E)=62.727 E(BOND)=263.545 E(ANGL)=383.096 | | E(IMPR)=76.512 E(VDW )=24.778 E(CDIH)=43.332 E(NOE )=21.013 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1613.270 E(kin)=821.251 temperature=1024.218 | | Etotal =792.019 grad(E)=61.263 E(BOND)=244.339 E(ANGL)=404.910 | | E(IMPR)=71.858 E(VDW )=22.412 E(CDIH)=36.954 E(NOE )=11.547 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1608.011 E(kin)=825.647 temperature=1029.702 | | Etotal =782.363 grad(E)=64.470 E(BOND)=264.938 E(ANGL)=386.137 | | E(IMPR)=62.804 E(VDW )=21.032 E(CDIH)=37.526 E(NOE )=9.927 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1616.851 E(kin)=776.875 temperature=968.876 | | Etotal =839.976 grad(E)=64.108 E(BOND)=272.971 E(ANGL)=409.033 | | E(IMPR)=81.785 E(VDW )=20.614 E(CDIH)=41.888 E(NOE )=13.684 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1590.630 E(kin)=829.193 temperature=1034.123 | | Etotal =761.437 grad(E)=61.791 E(BOND)=221.403 E(ANGL)=394.843 | | E(IMPR)=76.284 E(VDW )=19.526 E(CDIH)=33.705 E(NOE )=15.676 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1597.486 E(kin)=821.570 temperature=1024.617 | | Etotal =775.916 grad(E)=60.879 E(BOND)=231.449 E(ANGL)=378.924 | | E(IMPR)=87.653 E(VDW )=20.151 E(CDIH)=38.520 E(NOE )=19.219 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1601.376 E(kin)=794.555 temperature=990.926 | | Etotal =806.820 grad(E)=64.892 E(BOND)=274.053 E(ANGL)=394.787 | | E(IMPR)=59.019 E(VDW )=22.455 E(CDIH)=41.177 E(NOE )=15.329 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1622.517 E(kin)=782.091 temperature=975.381 | | Etotal =840.426 grad(E)=64.716 E(BOND)=248.818 E(ANGL)=410.022 | | E(IMPR)=97.520 E(VDW )=25.628 E(CDIH)=41.768 E(NOE )=16.670 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1635.443 E(kin)=782.762 temperature=976.217 | | Etotal =852.681 grad(E)=67.131 E(BOND)=296.510 E(ANGL)=397.678 | | E(IMPR)=85.180 E(VDW )=26.391 E(CDIH)=36.244 E(NOE )=10.679 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1644.790 E(kin)=759.413 temperature=947.098 | | Etotal =885.377 grad(E)=65.087 E(BOND)=266.934 E(ANGL)=423.104 | | E(IMPR)=106.643 E(VDW )=29.777 E(CDIH)=39.378 E(NOE )=19.540 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1662.123 E(kin)=801.028 temperature=998.998 | | Etotal =861.094 grad(E)=63.751 E(BOND)=242.928 E(ANGL)=396.736 | | E(IMPR)=128.925 E(VDW )=34.267 E(CDIH)=33.683 E(NOE )=24.555 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1646.436 E(kin)=810.993 temperature=1011.426 | | Etotal =835.442 grad(E)=65.429 E(BOND)=293.866 E(ANGL)=373.280 | | E(IMPR)=83.812 E(VDW )=37.061 E(CDIH)=33.924 E(NOE )=13.500 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1632.089 E(kin)=809.769 temperature=1009.899 | | Etotal =822.320 grad(E)=65.005 E(BOND)=253.488 E(ANGL)=378.949 | | E(IMPR)=99.966 E(VDW )=38.930 E(CDIH)=36.717 E(NOE )=14.270 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1634.289 E(kin)=781.315 temperature=974.413 | | Etotal =852.974 grad(E)=66.487 E(BOND)=290.969 E(ANGL)=377.590 | | E(IMPR)=94.621 E(VDW )=34.435 E(CDIH)=37.738 E(NOE )=17.620 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1613.588 E(kin)=776.152 temperature=967.974 | | Etotal =837.436 grad(E)=66.348 E(BOND)=257.076 E(ANGL)=405.425 | | E(IMPR)=96.080 E(VDW )=30.548 E(CDIH)=35.038 E(NOE )=13.269 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1607.104 E(kin)=842.026 temperature=1050.128 | | Etotal =765.078 grad(E)=63.431 E(BOND)=256.960 E(ANGL)=358.189 | | E(IMPR)=74.288 E(VDW )=25.833 E(CDIH)=35.824 E(NOE )=13.984 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1609.942 E(kin)=808.307 temperature=1008.076 | | Etotal =801.635 grad(E)=63.703 E(BOND)=237.058 E(ANGL)=392.579 | | E(IMPR)=88.568 E(VDW )=26.055 E(CDIH)=37.633 E(NOE )=19.742 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1645.927 E(kin)=774.991 temperature=966.526 | | Etotal =870.936 grad(E)=67.390 E(BOND)=276.633 E(ANGL)=417.959 | | E(IMPR)=80.919 E(VDW )=24.597 E(CDIH)=45.905 E(NOE )=24.922 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1634.715 E(kin)=848.647 temperature=1058.385 | | Etotal =786.068 grad(E)=62.518 E(BOND)=242.233 E(ANGL)=386.510 | | E(IMPR)=66.153 E(VDW )=24.252 E(CDIH)=50.062 E(NOE )=16.858 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1636.808 E(kin)=803.451 temperature=1002.020 | | Etotal =833.357 grad(E)=65.944 E(BOND)=269.881 E(ANGL)=396.892 | | E(IMPR)=89.757 E(VDW )=24.952 E(CDIH)=38.598 E(NOE )=13.277 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1632.440 E(kin)=816.103 temperature=1017.798 | | Etotal =816.337 grad(E)=64.710 E(BOND)=255.279 E(ANGL)=377.836 | | E(IMPR)=100.733 E(VDW )=24.115 E(CDIH)=50.073 E(NOE )=8.302 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1637.504 E(kin)=814.840 temperature=1016.223 | | Etotal =822.664 grad(E)=63.814 E(BOND)=247.708 E(ANGL)=377.666 | | E(IMPR)=97.624 E(VDW )=25.904 E(CDIH)=45.448 E(NOE )=28.314 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1630.558 E(kin)=797.432 temperature=994.514 | | Etotal =833.125 grad(E)=67.089 E(BOND)=277.300 E(ANGL)=382.389 | | E(IMPR)=77.277 E(VDW )=26.218 E(CDIH)=44.552 E(NOE )=25.390 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1632.596 E(kin)=816.860 temperature=1018.743 | | Etotal =815.736 grad(E)=63.122 E(BOND)=269.630 E(ANGL)=379.384 | | E(IMPR)=83.398 E(VDW )=26.039 E(CDIH)=45.853 E(NOE )=11.433 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1635.553 E(kin)=798.673 temperature=996.061 | | Etotal =836.879 grad(E)=65.016 E(BOND)=249.964 E(ANGL)=393.148 | | E(IMPR)=102.102 E(VDW )=23.176 E(CDIH)=51.693 E(NOE )=16.796 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1628.493 E(kin)=791.864 temperature=987.568 | | Etotal =836.630 grad(E)=65.464 E(BOND)=256.976 E(ANGL)=410.268 | | E(IMPR)=89.683 E(VDW )=24.669 E(CDIH)=41.125 E(NOE )=13.909 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1588.408 E(kin)=770.374 temperature=960.768 | | Etotal =818.034 grad(E)=67.229 E(BOND)=295.783 E(ANGL)=365.475 | | E(IMPR)=74.188 E(VDW )=24.477 E(CDIH)=47.268 E(NOE )=10.842 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1598.569 E(kin)=816.425 temperature=1018.200 | | Etotal =782.145 grad(E)=64.128 E(BOND)=303.878 E(ANGL)=329.445 | | E(IMPR)=70.143 E(VDW )=24.926 E(CDIH)=37.408 E(NOE )=16.345 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1584.068 E(kin)=784.853 temperature=978.825 | | Etotal =799.215 grad(E)=65.030 E(BOND)=250.850 E(ANGL)=393.658 | | E(IMPR)=80.300 E(VDW )=25.552 E(CDIH)=34.593 E(NOE )=14.263 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1616.777 E(kin)=815.510 temperature=1017.060 | | Etotal =801.266 grad(E)=64.581 E(BOND)=266.598 E(ANGL)=370.459 | | E(IMPR)=84.705 E(VDW )=27.880 E(CDIH)=37.985 E(NOE )=13.641 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1599.554 E(kin)=836.603 temperature=1043.365 | | Etotal =762.950 grad(E)=61.870 E(BOND)=221.621 E(ANGL)=401.119 | | E(IMPR)=61.016 E(VDW )=31.228 E(CDIH)=33.587 E(NOE )=14.380 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1590.584 E(kin)=795.202 temperature=991.732 | | Etotal =795.382 grad(E)=63.056 E(BOND)=271.292 E(ANGL)=361.896 | | E(IMPR)=87.742 E(VDW )=31.181 E(CDIH)=32.748 E(NOE )=10.523 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1641.890 E(kin)=779.221 temperature=971.802 | | Etotal =862.668 grad(E)=66.800 E(BOND)=244.627 E(ANGL)=438.286 | | E(IMPR)=94.592 E(VDW )=31.119 E(CDIH)=35.170 E(NOE )=18.873 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1617.695 E(kin)=835.818 temperature=1042.386 | | Etotal =781.877 grad(E)=62.326 E(BOND)=238.695 E(ANGL)=395.477 | | E(IMPR)=76.566 E(VDW )=30.709 E(CDIH)=23.947 E(NOE )=16.483 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1620.462 E(kin)=773.505 temperature=964.672 | | Etotal =846.957 grad(E)=64.837 E(BOND)=253.344 E(ANGL)=408.421 | | E(IMPR)=104.659 E(VDW )=32.813 E(CDIH)=26.408 E(NOE )=21.312 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1626.440 E(kin)=778.314 temperature=970.670 | | Etotal =848.126 grad(E)=65.221 E(BOND)=305.521 E(ANGL)=366.973 | | E(IMPR)=84.741 E(VDW )=29.858 E(CDIH)=39.174 E(NOE )=21.859 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1636.897 E(kin)=786.047 temperature=980.314 | | Etotal =850.850 grad(E)=66.645 E(BOND)=271.469 E(ANGL)=395.046 | | E(IMPR)=82.496 E(VDW )=29.442 E(CDIH)=46.155 E(NOE )=26.243 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1641.693 E(kin)=823.789 temperature=1027.384 | | Etotal =817.904 grad(E)=61.366 E(BOND)=242.592 E(ANGL)=382.906 | | E(IMPR)=96.088 E(VDW )=27.214 E(CDIH)=46.619 E(NOE )=22.485 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1633.889 E(kin)=770.486 temperature=960.908 | | Etotal =863.403 grad(E)=66.543 E(BOND)=260.877 E(ANGL)=425.876 | | E(IMPR)=94.668 E(VDW )=23.359 E(CDIH)=36.077 E(NOE )=22.546 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1634.700 E(kin)=751.338 temperature=937.028 | | Etotal =883.362 grad(E)=67.666 E(BOND)=272.487 E(ANGL)=427.189 | | E(IMPR)=108.089 E(VDW )=20.820 E(CDIH)=31.815 E(NOE )=22.962 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1612.789 E(kin)=815.372 temperature=1016.886 | | Etotal =797.417 grad(E)=67.138 E(BOND)=268.061 E(ANGL)=378.226 | | E(IMPR)=78.318 E(VDW )=18.910 E(CDIH)=34.541 E(NOE )=19.362 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1621.965 E(kin)=835.125 temperature=1041.522 | | Etotal =786.840 grad(E)=63.737 E(BOND)=226.653 E(ANGL)=409.005 | | E(IMPR)=83.545 E(VDW )=17.616 E(CDIH)=36.338 E(NOE )=13.684 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1608.377 E(kin)=811.318 temperature=1011.831 | | Etotal =797.059 grad(E)=65.375 E(BOND)=281.047 E(ANGL)=366.367 | | E(IMPR)=77.704 E(VDW )=18.993 E(CDIH)=32.749 E(NOE )=20.199 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1581.087 E(kin)=758.490 temperature=945.946 | | Etotal =822.597 grad(E)=68.075 E(BOND)=285.405 E(ANGL)=392.576 | | E(IMPR)=79.097 E(VDW )=18.940 E(CDIH)=27.357 E(NOE )=19.221 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1585.346 E(kin)=784.412 temperature=978.276 | | Etotal =800.934 grad(E)=64.686 E(BOND)=241.016 E(ANGL)=418.322 | | E(IMPR)=83.632 E(VDW )=22.200 E(CDIH)=30.247 E(NOE )=5.518 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1617.821 E(kin)=788.198 temperature=982.996 | | Etotal =829.623 grad(E)=66.518 E(BOND)=282.064 E(ANGL)=397.306 | | E(IMPR)=68.934 E(VDW )=23.937 E(CDIH)=34.941 E(NOE )=22.442 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1632.120 E(kin)=778.697 temperature=971.148 | | Etotal =853.424 grad(E)=67.911 E(BOND)=279.598 E(ANGL)=412.726 | | E(IMPR)=88.462 E(VDW )=21.306 E(CDIH)=33.844 E(NOE )=17.488 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1602.135 E(kin)=841.469 temperature=1049.433 | | Etotal =760.667 grad(E)=62.033 E(BOND)=222.612 E(ANGL)=402.762 | | E(IMPR)=70.398 E(VDW )=23.476 E(CDIH)=28.305 E(NOE )=13.113 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1607.410 E(kin)=818.408 temperature=1020.673 | | Etotal =789.003 grad(E)=64.092 E(BOND)=257.329 E(ANGL)=384.627 | | E(IMPR)=89.256 E(VDW )=21.159 E(CDIH)=18.313 E(NOE )=18.319 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1588.622 E(kin)=794.263 temperature=990.560 | | Etotal =794.359 grad(E)=62.978 E(BOND)=264.134 E(ANGL)=347.052 | | E(IMPR)=114.642 E(VDW )=18.080 E(CDIH)=19.628 E(NOE )=30.823 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1616.232 E(kin)=786.730 temperature=981.166 | | Etotal =829.502 grad(E)=66.222 E(BOND)=262.953 E(ANGL)=406.968 | | E(IMPR)=83.134 E(VDW )=20.113 E(CDIH)=26.886 E(NOE )=29.448 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1627.079 E(kin)=820.604 temperature=1023.412 | | Etotal =806.475 grad(E)=63.379 E(BOND)=262.248 E(ANGL)=363.184 | | E(IMPR)=110.120 E(VDW )=20.008 E(CDIH)=31.069 E(NOE )=19.846 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1601.109 E(kin)=814.625 temperature=1015.956 | | Etotal =786.484 grad(E)=61.725 E(BOND)=230.820 E(ANGL)=396.495 | | E(IMPR)=89.591 E(VDW )=20.930 E(CDIH)=33.789 E(NOE )=14.859 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1611.487 E(kin)=817.103 temperature=1019.045 | | Etotal =794.384 grad(E)=66.669 E(BOND)=269.906 E(ANGL)=375.463 | | E(IMPR)=81.675 E(VDW )=20.395 E(CDIH)=25.504 E(NOE )=21.441 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1567.728 E(kin)=839.380 temperature=1046.828 | | Etotal =728.349 grad(E)=62.905 E(BOND)=249.919 E(ANGL)=336.820 | | E(IMPR)=78.738 E(VDW )=17.970 E(CDIH)=25.686 E(NOE )=19.217 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1608.794 E(kin)=785.470 temperature=979.595 | | Etotal =823.323 grad(E)=66.803 E(BOND)=294.432 E(ANGL)=403.743 | | E(IMPR)=65.248 E(VDW )=20.737 E(CDIH)=27.750 E(NOE )=11.413 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1597.823 E(kin)=810.738 temperature=1011.108 | | Etotal =787.085 grad(E)=65.404 E(BOND)=266.732 E(ANGL)=375.148 | | E(IMPR)=81.712 E(VDW )=20.362 E(CDIH)=23.609 E(NOE )=19.522 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1599.828 E(kin)=805.592 temperature=1004.689 | | Etotal =794.237 grad(E)=64.814 E(BOND)=266.405 E(ANGL)=374.922 | | E(IMPR)=98.196 E(VDW )=19.127 E(CDIH)=14.810 E(NOE )=20.777 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1571.501 E(kin)=783.068 temperature=976.599 | | Etotal =788.434 grad(E)=64.216 E(BOND)=263.305 E(ANGL)=401.196 | | E(IMPR)=77.573 E(VDW )=20.798 E(CDIH)=15.619 E(NOE )=9.943 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1585.915 E(kin)=778.421 temperature=970.804 | | Etotal =807.494 grad(E)=66.889 E(BOND)=281.659 E(ANGL)=396.562 | | E(IMPR)=64.748 E(VDW )=18.783 E(CDIH)=19.667 E(NOE )=26.074 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1593.739 E(kin)=798.003 temperature=995.225 | | Etotal =795.737 grad(E)=65.999 E(BOND)=269.883 E(ANGL)=397.136 | | E(IMPR)=71.764 E(VDW )=18.774 E(CDIH)=24.087 E(NOE )=14.092 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1604.046 E(kin)=808.689 temperature=1008.553 | | Etotal =795.357 grad(E)=64.556 E(BOND)=246.357 E(ANGL)=429.609 | | E(IMPR)=69.642 E(VDW )=17.913 E(CDIH)=21.020 E(NOE )=10.816 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1613.030 E(kin)=821.449 temperature=1024.465 | | Etotal =791.581 grad(E)=62.995 E(BOND)=259.229 E(ANGL)=400.924 | | E(IMPR)=65.659 E(VDW )=16.159 E(CDIH)=29.268 E(NOE )=20.342 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1619.837 E(kin)=782.570 temperature=975.979 | | Etotal =837.267 grad(E)=67.006 E(BOND)=259.481 E(ANGL)=435.307 | | E(IMPR)=76.737 E(VDW )=17.602 E(CDIH)=28.524 E(NOE )=19.615 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1613.861 E(kin)=817.151 temperature=1019.106 | | Etotal =796.709 grad(E)=64.203 E(BOND)=241.365 E(ANGL)=386.322 | | E(IMPR)=88.659 E(VDW )=16.460 E(CDIH)=37.079 E(NOE )=26.823 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1590.553 E(kin)=792.576 temperature=988.457 | | Etotal =797.977 grad(E)=63.177 E(BOND)=280.014 E(ANGL)=391.441 | | E(IMPR)=59.889 E(VDW )=17.741 E(CDIH)=32.955 E(NOE )=15.938 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1579.247 E(kin)=770.369 temperature=960.762 | | Etotal =808.878 grad(E)=64.999 E(BOND)=286.552 E(ANGL)=371.845 | | E(IMPR)=78.510 E(VDW )=17.241 E(CDIH)=32.902 E(NOE )=21.828 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1581.735 E(kin)=798.437 temperature=995.766 | | Etotal =783.298 grad(E)=62.672 E(BOND)=254.292 E(ANGL)=381.681 | | E(IMPR)=75.462 E(VDW )=18.055 E(CDIH)=25.883 E(NOE )=27.925 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1573.879 E(kin)=752.977 temperature=939.071 | | Etotal =820.902 grad(E)=63.867 E(BOND)=283.432 E(ANGL)=400.485 | | E(IMPR)=74.306 E(VDW )=19.579 E(CDIH)=22.233 E(NOE )=20.867 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1606.597 E(kin)=808.597 temperature=1008.437 | | Etotal =798.000 grad(E)=62.808 E(BOND)=254.672 E(ANGL)=362.498 | | E(IMPR)=111.680 E(VDW )=19.625 E(CDIH)=25.934 E(NOE )=23.591 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1625.164 E(kin)=785.669 temperature=979.843 | | Etotal =839.496 grad(E)=62.891 E(BOND)=266.150 E(ANGL)=427.131 | | E(IMPR)=85.034 E(VDW )=19.455 E(CDIH)=25.787 E(NOE )=15.939 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1621.475 E(kin)=817.878 temperature=1020.012 | | Etotal =803.597 grad(E)=62.382 E(BOND)=217.777 E(ANGL)=402.892 | | E(IMPR)=91.773 E(VDW )=18.928 E(CDIH)=32.178 E(NOE )=40.049 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1622.155 E(kin)=756.555 temperature=943.534 | | Etotal =865.599 grad(E)=67.131 E(BOND)=294.734 E(ANGL)=424.484 | | E(IMPR)=80.452 E(VDW )=17.236 E(CDIH)=29.290 E(NOE )=19.403 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1638.232 E(kin)=772.264 temperature=963.125 | | Etotal =865.967 grad(E)=65.573 E(BOND)=288.791 E(ANGL)=424.577 | | E(IMPR)=89.177 E(VDW )=17.143 E(CDIH)=21.343 E(NOE )=24.937 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1600.826 E(kin)=866.975 temperature=1081.244 | | Etotal =733.850 grad(E)=59.133 E(BOND)=204.254 E(ANGL)=395.853 | | E(IMPR)=74.928 E(VDW )=16.330 E(CDIH)=15.890 E(NOE )=26.595 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1572.168 E(kin)=804.253 temperature=1003.019 | | Etotal =767.915 grad(E)=62.536 E(BOND)=257.486 E(ANGL)=400.033 | | E(IMPR)=55.631 E(VDW )=18.640 E(CDIH)=16.810 E(NOE )=19.315 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1596.705 E(kin)=804.503 temperature=1003.332 | | Etotal =792.202 grad(E)=63.642 E(BOND)=269.854 E(ANGL)=391.799 | | E(IMPR)=78.258 E(VDW )=20.217 E(CDIH)=14.164 E(NOE )=17.910 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1610.061 E(kin)=819.542 temperature=1022.088 | | Etotal =790.519 grad(E)=61.043 E(BOND)=245.920 E(ANGL)=404.286 | | E(IMPR)=71.483 E(VDW )=20.112 E(CDIH)=15.849 E(NOE )=32.868 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1599.673 E(kin)=783.073 temperature=976.605 | | Etotal =816.599 grad(E)=65.363 E(BOND)=266.179 E(ANGL)=400.187 | | E(IMPR)=85.018 E(VDW )=20.121 E(CDIH)=22.422 E(NOE )=22.672 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1576.139 E(kin)=768.716 temperature=958.700 | | Etotal =807.423 grad(E)=63.620 E(BOND)=255.606 E(ANGL)=428.206 | | E(IMPR)=68.684 E(VDW )=19.917 E(CDIH)=22.242 E(NOE )=12.767 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1570.463 E(kin)=818.817 temperature=1021.183 | | Etotal =751.646 grad(E)=62.937 E(BOND)=261.909 E(ANGL)=348.760 | | E(IMPR)=83.737 E(VDW )=17.564 E(CDIH)=16.089 E(NOE )=23.587 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1575.886 E(kin)=837.281 temperature=1044.211 | | Etotal =738.605 grad(E)=61.461 E(BOND)=223.839 E(ANGL)=376.413 | | E(IMPR)=84.440 E(VDW )=15.566 E(CDIH)=23.972 E(NOE )=14.375 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1634.388 E(kin)=788.387 temperature=983.233 | | Etotal =846.001 grad(E)=63.560 E(BOND)=275.958 E(ANGL)=411.262 | | E(IMPR)=87.344 E(VDW )=14.941 E(CDIH)=32.752 E(NOE )=23.744 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1600.107 E(kin)=821.743 temperature=1024.832 | | Etotal =778.365 grad(E)=62.248 E(BOND)=250.505 E(ANGL)=377.853 | | E(IMPR)=83.686 E(VDW )=16.145 E(CDIH)=32.683 E(NOE )=17.491 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1606.891 E(kin)=775.535 temperature=967.204 | | Etotal =831.356 grad(E)=65.234 E(BOND)=258.350 E(ANGL)=411.875 | | E(IMPR)=91.220 E(VDW )=15.823 E(CDIH)=30.163 E(NOE )=23.926 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1606.028 E(kin)=776.797 temperature=968.778 | | Etotal =829.231 grad(E)=65.414 E(BOND)=262.120 E(ANGL)=415.086 | | E(IMPR)=96.573 E(VDW )=15.793 E(CDIH)=24.161 E(NOE )=15.499 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1617.829 E(kin)=828.050 temperature=1032.698 | | Etotal =789.779 grad(E)=62.297 E(BOND)=256.885 E(ANGL)=391.474 | | E(IMPR)=80.566 E(VDW )=15.954 E(CDIH)=19.256 E(NOE )=25.646 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1589.543 E(kin)=759.115 temperature=946.727 | | Etotal =830.428 grad(E)=66.109 E(BOND)=294.301 E(ANGL)=403.215 | | E(IMPR)=81.230 E(VDW )=17.362 E(CDIH)=25.680 E(NOE )=8.641 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1573.632 E(kin)=803.114 temperature=1001.600 | | Etotal =770.518 grad(E)=65.133 E(BOND)=262.778 E(ANGL)=386.876 | | E(IMPR)=66.107 E(VDW )=19.032 E(CDIH)=18.517 E(NOE )=17.207 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1605.590 E(kin)=799.757 temperature=997.413 | | Etotal =805.832 grad(E)=65.260 E(BOND)=251.490 E(ANGL)=396.805 | | E(IMPR)=96.572 E(VDW )=21.707 E(CDIH)=15.738 E(NOE )=23.521 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1601.348 E(kin)=832.036 temperature=1037.670 | | Etotal =769.312 grad(E)=63.037 E(BOND)=223.706 E(ANGL)=409.863 | | E(IMPR)=73.941 E(VDW )=27.462 E(CDIH)=16.841 E(NOE )=17.499 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1616.356 E(kin)=811.240 temperature=1011.734 | | Etotal =805.116 grad(E)=64.904 E(BOND)=252.625 E(ANGL)=400.659 | | E(IMPR)=82.169 E(VDW )=27.618 E(CDIH)=20.497 E(NOE )=21.549 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1618.400 E(kin)=767.156 temperature=956.754 | | Etotal =851.245 grad(E)=67.377 E(BOND)=286.561 E(ANGL)=389.336 | | E(IMPR)=103.514 E(VDW )=27.220 E(CDIH)=31.371 E(NOE )=13.243 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1621.732 E(kin)=849.881 temperature=1059.925 | | Etotal =771.851 grad(E)=63.849 E(BOND)=251.767 E(ANGL)=388.867 | | E(IMPR)=69.285 E(VDW )=25.348 E(CDIH)=16.549 E(NOE )=20.034 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1616.130 E(kin)=801.762 temperature=999.913 | | Etotal =814.368 grad(E)=65.083 E(BOND)=257.818 E(ANGL)=423.955 | | E(IMPR)=69.862 E(VDW )=22.467 E(CDIH)=16.793 E(NOE )=23.473 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1619.932 E(kin)=824.580 temperature=1028.370 | | Etotal =795.353 grad(E)=62.424 E(BOND)=244.434 E(ANGL)=399.029 | | E(IMPR)=89.168 E(VDW )=21.575 E(CDIH)=15.693 E(NOE )=25.453 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1618.236 E(kin)=793.469 temperature=989.570 | | Etotal =824.767 grad(E)=66.012 E(BOND)=293.750 E(ANGL)=388.304 | | E(IMPR)=89.265 E(VDW )=22.239 E(CDIH)=16.308 E(NOE )=14.902 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1626.445 E(kin)=783.108 temperature=976.648 | | Etotal =843.337 grad(E)=66.216 E(BOND)=280.050 E(ANGL)=411.694 | | E(IMPR)=80.434 E(VDW )=21.910 E(CDIH)=20.566 E(NOE )=28.683 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1638.928 E(kin)=828.319 temperature=1033.033 | | Etotal =810.609 grad(E)=65.733 E(BOND)=258.614 E(ANGL)=392.263 | | E(IMPR)=86.542 E(VDW )=22.924 E(CDIH)=24.800 E(NOE )=25.466 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1642.359 E(kin)=825.148 temperature=1029.079 | | Etotal =817.211 grad(E)=63.728 E(BOND)=262.751 E(ANGL)=394.459 | | E(IMPR)=81.450 E(VDW )=21.147 E(CDIH)=32.844 E(NOE )=24.560 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1675.030 E(kin)=762.884 temperature=951.427 | | Etotal =912.146 grad(E)=70.441 E(BOND)=309.625 E(ANGL)=434.811 | | E(IMPR)=74.989 E(VDW )=19.458 E(CDIH)=26.483 E(NOE )=46.780 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1646.381 E(kin)=802.106 temperature=1000.342 | | Etotal =844.275 grad(E)=66.189 E(BOND)=328.502 E(ANGL)=348.024 | | E(IMPR)=73.959 E(VDW )=17.317 E(CDIH)=32.449 E(NOE )=44.024 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1626.472 E(kin)=797.799 temperature=994.971 | | Etotal =828.673 grad(E)=66.904 E(BOND)=269.151 E(ANGL)=406.698 | | E(IMPR)=80.779 E(VDW )=16.429 E(CDIH)=25.589 E(NOE )=30.026 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1600.424 E(kin)=776.524 temperature=968.438 | | Etotal =823.900 grad(E)=66.800 E(BOND)=273.267 E(ANGL)=390.326 | | E(IMPR)=102.830 E(VDW )=15.921 E(CDIH)=19.608 E(NOE )=21.949 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1615.480 E(kin)=813.365 temperature=1014.383 | | Etotal =802.115 grad(E)=64.869 E(BOND)=249.686 E(ANGL)=410.669 | | E(IMPR)=87.294 E(VDW )=15.590 E(CDIH)=20.778 E(NOE )=18.098 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1596.360 E(kin)=815.344 temperature=1016.852 | | Etotal =781.015 grad(E)=62.979 E(BOND)=261.834 E(ANGL)=397.200 | | E(IMPR)=68.475 E(VDW )=16.906 E(CDIH)=18.928 E(NOE )=17.673 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1593.118 E(kin)=819.498 temperature=1022.032 | | Etotal =773.621 grad(E)=64.710 E(BOND)=263.515 E(ANGL)=370.375 | | E(IMPR)=65.253 E(VDW )=15.947 E(CDIH)=23.667 E(NOE )=34.864 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1610.187 E(kin)=808.609 temperature=1008.452 | | Etotal =801.579 grad(E)=66.616 E(BOND)=281.372 E(ANGL)=367.743 | | E(IMPR)=89.779 E(VDW )=16.115 E(CDIH)=16.746 E(NOE )=29.823 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1621.116 E(kin)=838.541 temperature=1045.782 | | Etotal =782.575 grad(E)=62.101 E(BOND)=238.292 E(ANGL)=416.878 | | E(IMPR)=78.937 E(VDW )=16.602 E(CDIH)=17.472 E(NOE )=14.394 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1623.255 E(kin)=801.357 temperature=999.408 | | Etotal =821.899 grad(E)=66.281 E(BOND)=303.591 E(ANGL)=364.779 | | E(IMPR)=83.705 E(VDW )=16.649 E(CDIH)=15.003 E(NOE )=38.172 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1644.215 E(kin)=815.179 temperature=1016.646 | | Etotal =829.035 grad(E)=65.946 E(BOND)=264.653 E(ANGL)=415.034 | | E(IMPR)=86.347 E(VDW )=18.061 E(CDIH)=20.599 E(NOE )=24.341 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1615.598 E(kin)=770.982 temperature=961.526 | | Etotal =844.616 grad(E)=67.794 E(BOND)=263.437 E(ANGL)=417.743 | | E(IMPR)=113.747 E(VDW )=16.176 E(CDIH)=15.353 E(NOE )=18.159 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1621.940 E(kin)=781.153 temperature=974.210 | | Etotal =840.788 grad(E)=66.202 E(BOND)=272.197 E(ANGL)=408.198 | | E(IMPR)=103.375 E(VDW )=16.204 E(CDIH)=17.900 E(NOE )=22.915 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1614.926 E(kin)=778.891 temperature=971.390 | | Etotal =836.035 grad(E)=67.046 E(BOND)=287.367 E(ANGL)=414.939 | | E(IMPR)=88.252 E(VDW )=15.801 E(CDIH)=13.118 E(NOE )=16.557 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1618.587 E(kin)=774.270 temperature=965.627 | | Etotal =844.317 grad(E)=68.313 E(BOND)=289.118 E(ANGL)=408.185 | | E(IMPR)=93.956 E(VDW )=15.657 E(CDIH)=11.332 E(NOE )=26.068 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1617.560 E(kin)=795.478 temperature=992.076 | | Etotal =822.082 grad(E)=68.935 E(BOND)=309.290 E(ANGL)=395.866 | | E(IMPR)=70.795 E(VDW )=15.462 E(CDIH)=16.053 E(NOE )=14.616 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1585.569 E(kin)=764.424 temperature=953.347 | | Etotal =821.145 grad(E)=65.017 E(BOND)=288.032 E(ANGL)=387.907 | | E(IMPR)=90.019 E(VDW )=17.076 E(CDIH)=23.588 E(NOE )=14.524 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1608.797 E(kin)=797.390 temperature=994.461 | | Etotal =811.407 grad(E)=65.807 E(BOND)=264.800 E(ANGL)=416.239 | | E(IMPR)=78.466 E(VDW )=19.349 E(CDIH)=16.487 E(NOE )=16.066 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1617.049 E(kin)=767.364 temperature=957.014 | | Etotal =849.685 grad(E)=67.482 E(BOND)=280.989 E(ANGL)=422.896 | | E(IMPR)=86.970 E(VDW )=22.632 E(CDIH)=20.322 E(NOE )=15.876 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1613.321 E(kin)=781.299 temperature=974.393 | | Etotal =832.021 grad(E)=65.256 E(BOND)=283.685 E(ANGL)=384.137 | | E(IMPR)=85.875 E(VDW )=23.446 E(CDIH)=24.666 E(NOE )=30.212 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1636.548 E(kin)=834.074 temperature=1040.211 | | Etotal =802.474 grad(E)=63.123 E(BOND)=254.741 E(ANGL)=413.889 | | E(IMPR)=74.097 E(VDW )=22.193 E(CDIH)=25.295 E(NOE )=12.258 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1610.856 E(kin)=763.169 temperature=951.782 | | Etotal =847.687 grad(E)=64.897 E(BOND)=285.274 E(ANGL)=400.450 | | E(IMPR)=82.386 E(VDW )=23.298 E(CDIH)=26.106 E(NOE )=30.173 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1642.971 E(kin)=842.674 temperature=1050.936 | | Etotal =800.297 grad(E)=65.022 E(BOND)=260.363 E(ANGL)=388.604 | | E(IMPR)=76.942 E(VDW )=22.198 E(CDIH)=23.811 E(NOE )=28.380 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1617.757 E(kin)=797.788 temperature=994.957 | | Etotal =819.969 grad(E)=67.445 E(BOND)=277.603 E(ANGL)=403.643 | | E(IMPR)=76.407 E(VDW )=21.914 E(CDIH)=17.903 E(NOE )=22.500 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1630.856 E(kin)=789.238 temperature=984.294 | | Etotal =841.619 grad(E)=70.053 E(BOND)=268.430 E(ANGL)=444.576 | | E(IMPR)=69.400 E(VDW )=22.081 E(CDIH)=18.603 E(NOE )=18.529 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1600.188 E(kin)=783.751 temperature=977.451 | | Etotal =816.437 grad(E)=67.002 E(BOND)=277.606 E(ANGL)=406.615 | | E(IMPR)=70.392 E(VDW )=22.975 E(CDIH)=21.810 E(NOE )=17.039 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1608.119 E(kin)=856.915 temperature=1068.697 | | Etotal =751.203 grad(E)=63.803 E(BOND)=240.627 E(ANGL)=367.334 | | E(IMPR)=87.848 E(VDW )=22.832 E(CDIH)=21.474 E(NOE )=11.089 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1622.511 E(kin)=799.545 temperature=997.149 | | Etotal =822.966 grad(E)=67.039 E(BOND)=275.390 E(ANGL)=399.454 | | E(IMPR)=82.007 E(VDW )=21.490 E(CDIH)=26.672 E(NOE )=17.953 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1619.920 E(kin)=801.109 temperature=999.098 | | Etotal =818.811 grad(E)=65.972 E(BOND)=261.897 E(ANGL)=415.631 | | E(IMPR)=71.413 E(VDW )=22.132 E(CDIH)=23.443 E(NOE )=24.296 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1601.428 E(kin)=762.572 temperature=951.038 | | Etotal =838.856 grad(E)=66.921 E(BOND)=290.184 E(ANGL)=395.487 | | E(IMPR)=95.651 E(VDW )=21.274 E(CDIH)=15.179 E(NOE )=21.081 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1594.228 E(kin)=820.279 temperature=1023.007 | | Etotal =773.949 grad(E)=67.235 E(BOND)=319.547 E(ANGL)=320.899 | | E(IMPR)=70.577 E(VDW )=19.618 E(CDIH)=15.490 E(NOE )=27.817 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1591.382 E(kin)=798.198 temperature=995.469 | | Etotal =793.184 grad(E)=67.793 E(BOND)=297.105 E(ANGL)=353.887 | | E(IMPR)=80.911 E(VDW )=18.950 E(CDIH)=26.003 E(NOE )=16.327 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1602.506 E(kin)=775.664 temperature=967.365 | | Etotal =826.842 grad(E)=65.975 E(BOND)=296.897 E(ANGL)=384.672 | | E(IMPR)=89.597 E(VDW )=19.652 E(CDIH)=21.005 E(NOE )=15.019 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1609.210 E(kin)=792.780 temperature=988.711 | | Etotal =816.430 grad(E)=66.005 E(BOND)=298.243 E(ANGL)=387.345 | | E(IMPR)=77.505 E(VDW )=19.729 E(CDIH)=18.397 E(NOE )=15.212 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1603.037 E(kin)=820.704 temperature=1023.536 | | Etotal =782.333 grad(E)=67.842 E(BOND)=272.390 E(ANGL)=359.410 | | E(IMPR)=86.156 E(VDW )=22.268 E(CDIH)=26.864 E(NOE )=15.245 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1609.511 E(kin)=756.712 temperature=943.730 | | Etotal =852.799 grad(E)=68.546 E(BOND)=306.505 E(ANGL)=404.918 | | E(IMPR)=79.831 E(VDW )=22.511 E(CDIH)=21.320 E(NOE )=17.714 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1603.980 E(kin)=828.293 temperature=1033.001 | | Etotal =775.688 grad(E)=63.708 E(BOND)=269.249 E(ANGL)=372.863 | | E(IMPR)=74.649 E(VDW )=20.831 E(CDIH)=21.268 E(NOE )=16.828 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1583.049 E(kin)=773.106 temperature=964.176 | | Etotal =809.943 grad(E)=68.535 E(BOND)=307.277 E(ANGL)=374.464 | | E(IMPR)=69.628 E(VDW )=22.780 E(CDIH)=23.272 E(NOE )=12.522 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1596.174 E(kin)=794.044 temperature=990.288 | | Etotal =802.130 grad(E)=69.809 E(BOND)=261.476 E(ANGL)=411.639 | | E(IMPR)=79.668 E(VDW )=22.476 E(CDIH)=18.872 E(NOE )=7.998 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1589.322 E(kin)=765.624 temperature=954.844 | | Etotal =823.698 grad(E)=66.002 E(BOND)=265.403 E(ANGL)=419.022 | | E(IMPR)=81.847 E(VDW )=22.890 E(CDIH)=23.334 E(NOE )=11.202 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1598.202 E(kin)=781.516 temperature=974.663 | | Etotal =816.686 grad(E)=68.920 E(BOND)=299.635 E(ANGL)=385.021 | | E(IMPR)=75.919 E(VDW )=23.356 E(CDIH)=24.257 E(NOE )=8.499 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1597.920 E(kin)=786.872 temperature=981.343 | | Etotal =811.048 grad(E)=67.392 E(BOND)=280.462 E(ANGL)=406.335 | | E(IMPR)=70.240 E(VDW )=23.809 E(CDIH)=19.677 E(NOE )=10.524 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1592.466 E(kin)=795.870 temperature=992.564 | | Etotal =796.596 grad(E)=66.347 E(BOND)=284.180 E(ANGL)=377.512 | | E(IMPR)=83.055 E(VDW )=21.940 E(CDIH)=16.229 E(NOE )=13.681 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1610.434 E(kin)=805.354 temperature=1004.393 | | Etotal =805.080 grad(E)=64.816 E(BOND)=275.520 E(ANGL)=391.173 | | E(IMPR)=92.668 E(VDW )=20.465 E(CDIH)=13.370 E(NOE )=11.884 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1599.394 E(kin)=746.763 temperature=931.321 | | Etotal =852.631 grad(E)=72.019 E(BOND)=323.845 E(ANGL)=402.466 | | E(IMPR)=74.298 E(VDW )=18.687 E(CDIH)=17.712 E(NOE )=15.622 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1611.999 E(kin)=814.550 temperature=1015.862 | | Etotal =797.449 grad(E)=68.288 E(BOND)=283.350 E(ANGL)=391.157 | | E(IMPR)=76.974 E(VDW )=17.468 E(CDIH)=16.756 E(NOE )=11.743 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1609.230 E(kin)=788.080 temperature=982.850 | | Etotal =821.150 grad(E)=66.193 E(BOND)=256.066 E(ANGL)=442.473 | | E(IMPR)=75.158 E(VDW )=16.391 E(CDIH)=16.441 E(NOE )=14.621 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1597.414 E(kin)=769.044 temperature=959.109 | | Etotal =828.370 grad(E)=67.890 E(BOND)=301.657 E(ANGL)=376.796 | | E(IMPR)=86.134 E(VDW )=16.358 E(CDIH)=22.925 E(NOE )=24.500 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1608.308 E(kin)=794.378 temperature=990.704 | | Etotal =813.930 grad(E)=67.154 E(BOND)=294.633 E(ANGL)=380.606 | | E(IMPR)=78.745 E(VDW )=16.741 E(CDIH)=30.818 E(NOE )=12.388 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1614.231 E(kin)=842.171 temperature=1050.310 | | Etotal =772.059 grad(E)=63.127 E(BOND)=242.390 E(ANGL)=389.700 | | E(IMPR)=70.748 E(VDW )=15.978 E(CDIH)=38.447 E(NOE )=14.797 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1613.426 E(kin)=776.047 temperature=967.843 | | Etotal =837.379 grad(E)=66.732 E(BOND)=297.258 E(ANGL)=396.082 | | E(IMPR)=75.480 E(VDW )=15.534 E(CDIH)=39.331 E(NOE )=13.694 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1612.175 E(kin)=871.196 temperature=1086.508 | | Etotal =740.978 grad(E)=63.216 E(BOND)=248.412 E(ANGL)=369.698 | | E(IMPR)=70.894 E(VDW )=16.321 E(CDIH)=27.410 E(NOE )=8.244 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1581.217 E(kin)=807.206 temperature=1006.702 | | Etotal =774.011 grad(E)=66.648 E(BOND)=275.805 E(ANGL)=354.381 | | E(IMPR)=85.128 E(VDW )=16.968 E(CDIH)=24.991 E(NOE )=16.739 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1595.307 E(kin)=792.050 temperature=987.801 | | Etotal =803.257 grad(E)=66.040 E(BOND)=286.968 E(ANGL)=384.738 | | E(IMPR)=70.138 E(VDW )=19.153 E(CDIH)=20.240 E(NOE )=22.019 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1615.083 E(kin)=750.020 temperature=935.383 | | Etotal =865.063 grad(E)=68.736 E(BOND)=292.897 E(ANGL)=398.755 | | E(IMPR)=92.060 E(VDW )=20.550 E(CDIH)=25.655 E(NOE )=35.145 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1626.228 E(kin)=816.943 temperature=1018.846 | | Etotal =809.286 grad(E)=66.828 E(BOND)=280.739 E(ANGL)=382.749 | | E(IMPR)=80.495 E(VDW )=21.821 E(CDIH)=28.198 E(NOE )=15.282 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1622.052 E(kin)=781.261 temperature=974.346 | | Etotal =840.791 grad(E)=68.405 E(BOND)=297.186 E(ANGL)=367.495 | | E(IMPR)=105.939 E(VDW )=20.280 E(CDIH)=33.565 E(NOE )=16.326 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1639.239 E(kin)=789.608 temperature=984.755 | | Etotal =849.631 grad(E)=65.769 E(BOND)=267.751 E(ANGL)=421.027 | | E(IMPR)=83.225 E(VDW )=19.560 E(CDIH)=36.900 E(NOE )=21.168 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1632.152 E(kin)=773.529 temperature=964.703 | | Etotal =858.623 grad(E)=68.770 E(BOND)=310.086 E(ANGL)=390.563 | | E(IMPR)=86.348 E(VDW )=17.827 E(CDIH)=37.529 E(NOE )=16.270 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1613.112 E(kin)=777.285 temperature=969.387 | | Etotal =835.827 grad(E)=64.652 E(BOND)=263.091 E(ANGL)=406.712 | | E(IMPR)=91.095 E(VDW )=16.069 E(CDIH)=40.123 E(NOE )=18.738 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1603.798 E(kin)=829.729 temperature=1034.792 | | Etotal =774.068 grad(E)=64.278 E(BOND)=264.683 E(ANGL)=364.313 | | E(IMPR)=78.360 E(VDW )=16.189 E(CDIH)=34.719 E(NOE )=15.805 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1628.072 E(kin)=790.360 temperature=985.694 | | Etotal =837.711 grad(E)=66.357 E(BOND)=269.708 E(ANGL)=421.126 | | E(IMPR)=82.468 E(VDW )=15.841 E(CDIH)=34.078 E(NOE )=14.490 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1591.608 E(kin)=841.967 temperature=1050.054 | | Etotal =749.641 grad(E)=63.125 E(BOND)=252.210 E(ANGL)=347.457 | | E(IMPR)=81.571 E(VDW )=16.886 E(CDIH)=31.913 E(NOE )=19.604 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1595.293 E(kin)=802.763 temperature=1001.162 | | Etotal =792.530 grad(E)=64.111 E(BOND)=263.457 E(ANGL)=373.989 | | E(IMPR)=77.751 E(VDW )=18.736 E(CDIH)=40.285 E(NOE )=18.313 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1623.195 E(kin)=809.938 temperature=1010.110 | | Etotal =813.257 grad(E)=66.985 E(BOND)=285.803 E(ANGL)=379.798 | | E(IMPR)=81.842 E(VDW )=18.681 E(CDIH)=32.894 E(NOE )=14.239 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1614.444 E(kin)=820.601 temperature=1023.408 | | Etotal =793.843 grad(E)=64.930 E(BOND)=271.647 E(ANGL)=368.439 | | E(IMPR)=90.370 E(VDW )=17.663 E(CDIH)=27.174 E(NOE )=18.550 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1598.605 E(kin)=833.323 temperature=1039.274 | | Etotal =765.282 grad(E)=63.620 E(BOND)=244.798 E(ANGL)=382.006 | | E(IMPR)=85.879 E(VDW )=17.862 E(CDIH)=23.475 E(NOE )=11.262 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1596.029 E(kin)=776.090 temperature=967.897 | | Etotal =819.939 grad(E)=66.063 E(BOND)=266.172 E(ANGL)=424.822 | | E(IMPR)=73.282 E(VDW )=18.257 E(CDIH)=27.145 E(NOE )=10.261 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1622.751 E(kin)=757.678 temperature=944.935 | | Etotal =865.072 grad(E)=67.181 E(BOND)=291.207 E(ANGL)=429.109 | | E(IMPR)=78.694 E(VDW )=20.421 E(CDIH)=30.790 E(NOE )=14.852 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1607.083 E(kin)=769.544 temperature=959.733 | | Etotal =837.539 grad(E)=66.540 E(BOND)=278.688 E(ANGL)=411.772 | | E(IMPR)=75.981 E(VDW )=19.737 E(CDIH)=31.136 E(NOE )=20.226 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1630.019 E(kin)=824.553 temperature=1028.337 | | Etotal =805.466 grad(E)=65.713 E(BOND)=242.820 E(ANGL)=418.899 | | E(IMPR)=73.020 E(VDW )=19.387 E(CDIH)=30.635 E(NOE )=20.705 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1614.650 E(kin)=788.768 temperature=983.708 | | Etotal =825.881 grad(E)=66.350 E(BOND)=271.204 E(ANGL)=390.334 | | E(IMPR)=90.236 E(VDW )=17.708 E(CDIH)=38.285 E(NOE )=18.115 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1600.673 E(kin)=814.146 temperature=1015.358 | | Etotal =786.526 grad(E)=63.183 E(BOND)=217.409 E(ANGL)=409.735 | | E(IMPR)=81.998 E(VDW )=16.618 E(CDIH)=42.900 E(NOE )=17.866 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1604.495 E(kin)=767.864 temperature=957.638 | | Etotal =836.631 grad(E)=65.704 E(BOND)=252.760 E(ANGL)=413.415 | | E(IMPR)=95.679 E(VDW )=15.540 E(CDIH)=39.795 E(NOE )=19.441 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1580.966 E(kin)=745.366 temperature=929.579 | | Etotal =835.600 grad(E)=67.826 E(BOND)=291.546 E(ANGL)=395.583 | | E(IMPR)=87.386 E(VDW )=14.184 E(CDIH)=26.389 E(NOE )=20.513 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1573.505 E(kin)=818.777 temperature=1021.133 | | Etotal =754.728 grad(E)=63.885 E(BOND)=263.806 E(ANGL)=378.445 | | E(IMPR)=66.124 E(VDW )=14.454 E(CDIH)=22.306 E(NOE )=9.592 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1584.912 E(kin)=809.015 temperature=1008.959 | | Etotal =775.896 grad(E)=64.557 E(BOND)=256.623 E(ANGL)=374.662 | | E(IMPR)=72.897 E(VDW )=14.177 E(CDIH)=33.260 E(NOE )=24.278 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1618.094 E(kin)=753.198 temperature=939.347 | | Etotal =864.896 grad(E)=66.669 E(BOND)=268.701 E(ANGL)=428.712 | | E(IMPR)=93.782 E(VDW )=13.512 E(CDIH)=41.210 E(NOE )=18.978 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1629.867 E(kin)=808.086 temperature=1007.800 | | Etotal =821.782 grad(E)=65.754 E(BOND)=268.875 E(ANGL)=390.086 | | E(IMPR)=84.055 E(VDW )=15.077 E(CDIH)=41.403 E(NOE )=22.285 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1632.714 E(kin)=825.280 temperature=1029.243 | | Etotal =807.434 grad(E)=64.119 E(BOND)=255.769 E(ANGL)=391.916 | | E(IMPR)=83.810 E(VDW )=17.050 E(CDIH)=45.098 E(NOE )=13.792 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1635.797 E(kin)=793.529 temperature=989.645 | | Etotal =842.268 grad(E)=66.059 E(BOND)=266.032 E(ANGL)=403.839 | | E(IMPR)=92.746 E(VDW )=18.469 E(CDIH)=40.434 E(NOE )=20.748 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1607.258 E(kin)=800.086 temperature=997.823 | | Etotal =807.172 grad(E)=66.173 E(BOND)=254.047 E(ANGL)=427.829 | | E(IMPR)=62.885 E(VDW )=18.342 E(CDIH)=20.524 E(NOE )=23.545 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1604.618 E(kin)=786.326 temperature=980.662 | | Etotal =818.292 grad(E)=67.346 E(BOND)=275.687 E(ANGL)=390.436 | | E(IMPR)=85.774 E(VDW )=18.411 E(CDIH)=27.799 E(NOE )=20.185 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1606.459 E(kin)=818.371 temperature=1020.627 | | Etotal =788.087 grad(E)=66.211 E(BOND)=248.695 E(ANGL)=414.627 | | E(IMPR)=62.086 E(VDW )=18.647 E(CDIH)=25.212 E(NOE )=18.821 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1602.022 E(kin)=781.460 temperature=974.594 | | Etotal =820.562 grad(E)=64.224 E(BOND)=277.559 E(ANGL)=377.047 | | E(IMPR)=94.440 E(VDW )=19.519 E(CDIH)=29.136 E(NOE )=22.861 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1590.949 E(kin)=807.085 temperature=1006.551 | | Etotal =783.864 grad(E)=64.866 E(BOND)=285.597 E(ANGL)=353.580 | | E(IMPR)=80.405 E(VDW )=21.505 E(CDIH)=23.858 E(NOE )=18.919 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1593.385 E(kin)=797.096 temperature=994.094 | | Etotal =796.289 grad(E)=64.097 E(BOND)=264.135 E(ANGL)=401.554 | | E(IMPR)=78.538 E(VDW )=25.143 E(CDIH)=19.532 E(NOE )=7.388 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1607.222 E(kin)=741.520 temperature=924.783 | | Etotal =865.702 grad(E)=67.108 E(BOND)=280.505 E(ANGL)=432.720 | | E(IMPR)=83.674 E(VDW )=25.291 E(CDIH)=31.580 E(NOE )=11.932 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1612.641 E(kin)=767.902 temperature=957.685 | | Etotal =844.739 grad(E)=65.568 E(BOND)=274.431 E(ANGL)=425.733 | | E(IMPR)=80.493 E(VDW )=22.773 E(CDIH)=31.947 E(NOE )=9.362 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1589.656 E(kin)=811.546 temperature=1012.115 | | Etotal =778.110 grad(E)=63.507 E(BOND)=256.584 E(ANGL)=375.371 | | E(IMPR)=81.155 E(VDW )=22.494 E(CDIH)=23.187 E(NOE )=19.318 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1627.011 E(kin)=806.870 temperature=1006.284 | | Etotal =820.141 grad(E)=65.166 E(BOND)=273.810 E(ANGL)=395.144 | | E(IMPR)=92.389 E(VDW )=21.554 E(CDIH)=21.259 E(NOE )=15.984 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1624.114 E(kin)=826.291 temperature=1030.505 | | Etotal =797.823 grad(E)=64.152 E(BOND)=267.658 E(ANGL)=366.120 | | E(IMPR)=87.532 E(VDW )=19.198 E(CDIH)=40.452 E(NOE )=16.864 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3092.412 E(kin)=761.322 temperature=949.478 | | Etotal =2331.090 grad(E)=164.302 E(BOND)=278.462 E(ANGL)=1069.444 | | E(IMPR)=901.758 E(VDW )=19.799 E(CDIH)=40.508 E(NOE )=21.118 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1870.317 E(kin)=829.728 temperature=1034.791 | | Etotal =1040.589 grad(E)=109.340 E(BOND)=349.648 E(ANGL)=417.787 | | E(IMPR)=187.291 E(VDW )=20.623 E(CDIH)=31.830 E(NOE )=33.409 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1790.068 E(kin)=789.263 temperature=984.325 | | Etotal =1000.805 grad(E)=103.527 E(BOND)=278.043 E(ANGL)=479.648 | | E(IMPR)=156.565 E(VDW )=18.672 E(CDIH)=29.946 E(NOE )=37.930 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1730.880 E(kin)=727.115 temperature=906.818 | | Etotal =1003.765 grad(E)=103.071 E(BOND)=282.068 E(ANGL)=444.586 | | E(IMPR)=206.250 E(VDW )=19.065 E(CDIH)=31.264 E(NOE )=20.532 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1722.630 E(kin)=861.906 temperature=1074.921 | | Etotal =860.725 grad(E)=96.772 E(BOND)=258.090 E(ANGL)=394.911 | | E(IMPR)=142.717 E(VDW )=16.961 E(CDIH)=23.247 E(NOE )=24.798 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1701.795 E(kin)=819.000 temperature=1021.412 | | Etotal =882.794 grad(E)=93.977 E(BOND)=287.743 E(ANGL)=363.289 | | E(IMPR)=158.992 E(VDW )=16.745 E(CDIH)=22.108 E(NOE )=33.917 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1734.457 E(kin)=765.830 temperature=955.100 | | Etotal =968.628 grad(E)=101.016 E(BOND)=309.823 E(ANGL)=425.544 | | E(IMPR)=166.433 E(VDW )=17.397 E(CDIH)=27.864 E(NOE )=21.567 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1736.039 E(kin)=839.678 temperature=1047.200 | | Etotal =896.361 grad(E)=100.006 E(BOND)=299.677 E(ANGL)=391.557 | | E(IMPR)=128.350 E(VDW )=18.295 E(CDIH)=29.555 E(NOE )=28.928 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1726.404 E(kin)=812.405 temperature=1013.187 | | Etotal =913.999 grad(E)=98.739 E(BOND)=283.046 E(ANGL)=416.868 | | E(IMPR)=150.638 E(VDW )=18.199 E(CDIH)=27.839 E(NOE )=17.411 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1730.956 E(kin)=787.806 temperature=982.508 | | Etotal =943.150 grad(E)=102.077 E(BOND)=291.958 E(ANGL)=428.721 | | E(IMPR)=150.993 E(VDW )=18.494 E(CDIH)=28.093 E(NOE )=24.891 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1726.799 E(kin)=805.461 temperature=1004.527 | | Etotal =921.338 grad(E)=103.112 E(BOND)=277.534 E(ANGL)=424.042 | | E(IMPR)=150.338 E(VDW )=17.623 E(CDIH)=30.415 E(NOE )=21.387 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1684.943 E(kin)=840.328 temperature=1048.011 | | Etotal =844.615 grad(E)=93.317 E(BOND)=264.322 E(ANGL)=367.702 | | E(IMPR)=146.752 E(VDW )=17.305 E(CDIH)=24.425 E(NOE )=24.109 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1702.922 E(kin)=814.701 temperature=1016.050 | | Etotal =888.221 grad(E)=99.778 E(BOND)=312.480 E(ANGL)=406.325 | | E(IMPR)=103.810 E(VDW )=17.923 E(CDIH)=29.417 E(NOE )=18.267 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1692.603 E(kin)=797.443 temperature=994.527 | | Etotal =895.161 grad(E)=101.220 E(BOND)=284.322 E(ANGL)=406.177 | | E(IMPR)=136.802 E(VDW )=19.201 E(CDIH)=28.229 E(NOE )=20.430 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1719.299 E(kin)=817.733 temperature=1019.832 | | Etotal =901.565 grad(E)=100.052 E(BOND)=304.608 E(ANGL)=406.316 | | E(IMPR)=109.462 E(VDW )=18.771 E(CDIH)=30.926 E(NOE )=31.482 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1699.584 E(kin)=767.576 temperature=957.279 | | Etotal =932.008 grad(E)=101.822 E(BOND)=283.956 E(ANGL)=444.498 | | E(IMPR)=135.850 E(VDW )=19.045 E(CDIH)=24.666 E(NOE )=23.993 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1695.093 E(kin)=818.116 temperature=1020.309 | | Etotal =876.977 grad(E)=97.629 E(BOND)=285.244 E(ANGL)=407.489 | | E(IMPR)=127.905 E(VDW )=17.191 E(CDIH)=26.590 E(NOE )=12.559 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1725.684 E(kin)=775.737 temperature=967.456 | | Etotal =949.947 grad(E)=105.026 E(BOND)=298.618 E(ANGL)=441.964 | | E(IMPR)=145.047 E(VDW )=16.058 E(CDIH)=20.111 E(NOE )=28.150 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1688.042 E(kin)=794.638 temperature=991.029 | | Etotal =893.404 grad(E)=102.521 E(BOND)=282.276 E(ANGL)=409.587 | | E(IMPR)=138.883 E(VDW )=14.522 E(CDIH)=16.737 E(NOE )=31.398 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1706.187 E(kin)=792.222 temperature=988.016 | | Etotal =913.965 grad(E)=100.752 E(BOND)=281.009 E(ANGL)=451.958 | | E(IMPR)=114.769 E(VDW )=14.685 E(CDIH)=18.829 E(NOE )=32.714 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1698.282 E(kin)=790.494 temperature=985.860 | | Etotal =907.789 grad(E)=97.970 E(BOND)=274.919 E(ANGL)=409.681 | | E(IMPR)=159.395 E(VDW )=15.508 E(CDIH)=19.131 E(NOE )=29.153 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1715.814 E(kin)=821.654 temperature=1024.722 | | Etotal =894.159 grad(E)=99.205 E(BOND)=271.325 E(ANGL)=411.124 | | E(IMPR)=129.594 E(VDW )=17.492 E(CDIH)=30.264 E(NOE )=34.360 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1731.260 E(kin)=805.204 temperature=1004.206 | | Etotal =926.055 grad(E)=100.603 E(BOND)=303.114 E(ANGL)=444.685 | | E(IMPR)=116.157 E(VDW )=18.963 E(CDIH)=14.596 E(NOE )=28.542 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1734.037 E(kin)=755.897 temperature=942.713 | | Etotal =978.139 grad(E)=107.031 E(BOND)=322.488 E(ANGL)=455.022 | | E(IMPR)=143.935 E(VDW )=17.747 E(CDIH)=12.481 E(NOE )=26.467 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1685.248 E(kin)=825.144 temperature=1029.075 | | Etotal =860.103 grad(E)=97.037 E(BOND)=276.208 E(ANGL)=405.721 | | E(IMPR)=120.554 E(VDW )=17.355 E(CDIH)=12.321 E(NOE )=27.944 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1731.792 E(kin)=825.223 temperature=1029.172 | | Etotal =906.569 grad(E)=101.365 E(BOND)=270.561 E(ANGL)=423.716 | | E(IMPR)=145.041 E(VDW )=16.950 E(CDIH)=16.069 E(NOE )=34.232 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1703.301 E(kin)=805.652 temperature=1004.764 | | Etotal =897.649 grad(E)=97.505 E(BOND)=274.002 E(ANGL)=449.364 | | E(IMPR)=114.393 E(VDW )=17.100 E(CDIH)=13.696 E(NOE )=29.094 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1676.102 E(kin)=746.459 temperature=930.942 | | Etotal =929.643 grad(E)=98.602 E(BOND)=294.286 E(ANGL)=427.727 | | E(IMPR)=138.916 E(VDW )=15.715 E(CDIH)=17.731 E(NOE )=35.267 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1701.504 E(kin)=801.379 temperature=999.435 | | Etotal =900.126 grad(E)=100.275 E(BOND)=284.253 E(ANGL)=412.119 | | E(IMPR)=131.038 E(VDW )=16.066 E(CDIH)=20.149 E(NOE )=36.501 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1712.560 E(kin)=801.113 temperature=999.104 | | Etotal =911.447 grad(E)=97.282 E(BOND)=292.120 E(ANGL)=429.412 | | E(IMPR)=124.638 E(VDW )=15.632 E(CDIH)=19.222 E(NOE )=30.423 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1699.450 E(kin)=751.808 temperature=937.613 | | Etotal =947.642 grad(E)=103.525 E(BOND)=319.971 E(ANGL)=471.688 | | E(IMPR)=92.571 E(VDW )=13.547 E(CDIH)=22.124 E(NOE )=27.742 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1681.750 E(kin)=767.230 temperature=956.847 | | Etotal =914.520 grad(E)=100.349 E(BOND)=302.501 E(ANGL)=446.818 | | E(IMPR)=95.870 E(VDW )=14.965 E(CDIH)=23.082 E(NOE )=31.283 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1692.914 E(kin)=809.560 temperature=1009.639 | | Etotal =883.354 grad(E)=99.247 E(BOND)=286.498 E(ANGL)=430.815 | | E(IMPR)=91.549 E(VDW )=14.678 E(CDIH)=21.102 E(NOE )=38.713 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1711.399 E(kin)=789.029 temperature=984.034 | | Etotal =922.370 grad(E)=103.227 E(BOND)=303.480 E(ANGL)=430.589 | | E(IMPR)=127.903 E(VDW )=16.693 E(CDIH)=20.706 E(NOE )=22.999 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1667.852 E(kin)=774.587 temperature=966.022 | | Etotal =893.265 grad(E)=101.160 E(BOND)=265.242 E(ANGL)=442.120 | | E(IMPR)=116.124 E(VDW )=17.522 E(CDIH)=18.692 E(NOE )=33.565 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1702.199 E(kin)=737.640 temperature=919.943 | | Etotal =964.560 grad(E)=105.099 E(BOND)=303.289 E(ANGL)=453.074 | | E(IMPR)=138.417 E(VDW )=19.207 E(CDIH)=19.484 E(NOE )=31.088 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1717.789 E(kin)=759.791 temperature=947.569 | | Etotal =957.998 grad(E)=106.201 E(BOND)=305.524 E(ANGL)=473.167 | | E(IMPR)=123.790 E(VDW )=18.503 E(CDIH)=22.169 E(NOE )=14.845 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1734.709 E(kin)=772.591 temperature=963.532 | | Etotal =962.119 grad(E)=104.016 E(BOND)=297.521 E(ANGL)=471.207 | | E(IMPR)=122.511 E(VDW )=17.483 E(CDIH)=24.268 E(NOE )=29.129 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1711.305 E(kin)=827.371 temperature=1031.851 | | Etotal =883.934 grad(E)=100.266 E(BOND)=319.104 E(ANGL)=383.928 | | E(IMPR)=112.275 E(VDW )=17.053 E(CDIH)=24.060 E(NOE )=27.514 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1679.346 E(kin)=790.413 temperature=985.759 | | Etotal =888.933 grad(E)=100.994 E(BOND)=270.867 E(ANGL)=418.826 | | E(IMPR)=130.019 E(VDW )=16.994 E(CDIH)=23.077 E(NOE )=29.150 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1694.946 E(kin)=786.571 temperature=980.968 | | Etotal =908.375 grad(E)=101.586 E(BOND)=322.933 E(ANGL)=390.818 | | E(IMPR)=125.548 E(VDW )=15.798 E(CDIH)=25.315 E(NOE )=27.964 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1661.393 E(kin)=813.079 temperature=1014.027 | | Etotal =848.314 grad(E)=97.417 E(BOND)=282.657 E(ANGL)=396.537 | | E(IMPR)=102.568 E(VDW )=16.249 E(CDIH)=19.737 E(NOE )=30.565 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1662.268 E(kin)=800.127 temperature=997.874 | | Etotal =862.142 grad(E)=95.138 E(BOND)=263.160 E(ANGL)=436.027 | | E(IMPR)=98.574 E(VDW )=15.607 E(CDIH)=29.079 E(NOE )=19.696 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1691.312 E(kin)=828.856 temperature=1033.703 | | Etotal =862.456 grad(E)=95.422 E(BOND)=292.898 E(ANGL)=383.500 | | E(IMPR)=111.668 E(VDW )=15.678 E(CDIH)=33.693 E(NOE )=25.020 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1717.227 E(kin)=793.259 temperature=989.308 | | Etotal =923.968 grad(E)=103.982 E(BOND)=311.982 E(ANGL)=412.105 | | E(IMPR)=131.932 E(VDW )=15.261 E(CDIH)=35.172 E(NOE )=17.517 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1717.357 E(kin)=831.496 temperature=1036.996 | | Etotal =885.861 grad(E)=102.798 E(BOND)=314.864 E(ANGL)=384.797 | | E(IMPR)=107.035 E(VDW )=15.881 E(CDIH)=50.461 E(NOE )=12.822 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1720.884 E(kin)=816.311 temperature=1018.058 | | Etotal =904.572 grad(E)=97.993 E(BOND)=255.874 E(ANGL)=437.312 | | E(IMPR)=122.434 E(VDW )=19.533 E(CDIH)=50.751 E(NOE )=18.668 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1743.065 E(kin)=799.831 temperature=997.505 | | Etotal =943.233 grad(E)=101.963 E(BOND)=269.578 E(ANGL)=474.696 | | E(IMPR)=107.255 E(VDW )=20.056 E(CDIH)=49.273 E(NOE )=22.375 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1731.950 E(kin)=776.551 temperature=968.471 | | Etotal =955.400 grad(E)=102.743 E(BOND)=320.199 E(ANGL)=426.280 | | E(IMPR)=108.880 E(VDW )=20.173 E(CDIH)=50.381 E(NOE )=29.488 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1724.537 E(kin)=797.234 temperature=994.266 | | Etotal =927.303 grad(E)=99.453 E(BOND)=315.462 E(ANGL)=424.824 | | E(IMPR)=97.610 E(VDW )=22.714 E(CDIH)=40.814 E(NOE )=25.880 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1724.986 E(kin)=829.715 temperature=1034.774 | | Etotal =895.271 grad(E)=100.577 E(BOND)=304.027 E(ANGL)=417.282 | | E(IMPR)=97.710 E(VDW )=21.937 E(CDIH)=32.384 E(NOE )=21.932 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1719.300 E(kin)=818.895 temperature=1021.281 | | Etotal =900.405 grad(E)=99.556 E(BOND)=269.511 E(ANGL)=442.472 | | E(IMPR)=105.273 E(VDW )=21.196 E(CDIH)=34.778 E(NOE )=27.176 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1730.502 E(kin)=801.551 temperature=999.650 | | Etotal =928.951 grad(E)=101.316 E(BOND)=308.735 E(ANGL)=428.619 | | E(IMPR)=110.612 E(VDW )=21.834 E(CDIH)=31.589 E(NOE )=27.561 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1703.158 E(kin)=801.691 temperature=999.825 | | Etotal =901.467 grad(E)=99.093 E(BOND)=294.552 E(ANGL)=440.896 | | E(IMPR)=98.825 E(VDW )=21.732 E(CDIH)=28.429 E(NOE )=17.033 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1684.133 E(kin)=816.247 temperature=1017.978 | | Etotal =867.885 grad(E)=100.399 E(BOND)=355.172 E(ANGL)=320.157 | | E(IMPR)=125.172 E(VDW )=22.675 E(CDIH)=26.179 E(NOE )=18.531 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1683.110 E(kin)=828.503 temperature=1033.263 | | Etotal =854.607 grad(E)=99.517 E(BOND)=286.654 E(ANGL)=367.959 | | E(IMPR)=132.708 E(VDW )=22.034 E(CDIH)=26.404 E(NOE )=18.847 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1715.431 E(kin)=776.170 temperature=967.996 | | Etotal =939.261 grad(E)=104.358 E(BOND)=311.030 E(ANGL)=409.734 | | E(IMPR)=133.348 E(VDW )=21.037 E(CDIH)=30.425 E(NOE )=33.688 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1729.553 E(kin)=808.209 temperature=1007.953 | | Etotal =921.344 grad(E)=101.701 E(BOND)=260.974 E(ANGL)=459.101 | | E(IMPR)=130.186 E(VDW )=21.954 E(CDIH)=29.860 E(NOE )=19.269 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1715.769 E(kin)=833.789 temperature=1039.856 | | Etotal =881.980 grad(E)=98.999 E(BOND)=267.508 E(ANGL)=427.120 | | E(IMPR)=127.952 E(VDW )=20.580 E(CDIH)=25.284 E(NOE )=13.536 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1682.433 E(kin)=763.042 temperature=951.623 | | Etotal =919.392 grad(E)=100.599 E(BOND)=290.609 E(ANGL)=464.795 | | E(IMPR)=103.741 E(VDW )=19.604 E(CDIH)=23.257 E(NOE )=17.386 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1703.469 E(kin)=821.916 temperature=1025.049 | | Etotal =881.553 grad(E)=103.448 E(BOND)=287.013 E(ANGL)=428.069 | | E(IMPR)=97.815 E(VDW )=17.462 E(CDIH)=29.293 E(NOE )=21.900 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1701.039 E(kin)=831.257 temperature=1036.697 | | Etotal =869.782 grad(E)=101.632 E(BOND)=279.142 E(ANGL)=398.823 | | E(IMPR)=122.001 E(VDW )=15.945 E(CDIH)=32.279 E(NOE )=21.591 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1693.268 E(kin)=786.063 temperature=980.334 | | Etotal =907.205 grad(E)=99.451 E(BOND)=312.431 E(ANGL)=401.867 | | E(IMPR)=123.067 E(VDW )=12.976 E(CDIH)=30.445 E(NOE )=26.419 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1697.952 E(kin)=838.497 temperature=1045.727 | | Etotal =859.455 grad(E)=100.089 E(BOND)=264.624 E(ANGL)=398.496 | | E(IMPR)=123.862 E(VDW )=12.970 E(CDIH)=38.922 E(NOE )=20.579 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1728.652 E(kin)=770.647 temperature=961.108 | | Etotal =958.005 grad(E)=102.277 E(BOND)=319.616 E(ANGL)=455.425 | | E(IMPR)=119.147 E(VDW )=12.840 E(CDIH)=37.545 E(NOE )=13.431 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1727.092 E(kin)=801.913 temperature=1000.101 | | Etotal =925.179 grad(E)=100.718 E(BOND)=312.780 E(ANGL)=423.342 | | E(IMPR)=105.668 E(VDW )=12.663 E(CDIH)=41.399 E(NOE )=29.328 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1749.471 E(kin)=798.593 temperature=995.960 | | Etotal =950.878 grad(E)=101.084 E(BOND)=335.989 E(ANGL)=427.253 | | E(IMPR)=106.411 E(VDW )=13.944 E(CDIH)=45.291 E(NOE )=21.991 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1751.024 E(kin)=792.945 temperature=988.917 | | Etotal =958.079 grad(E)=103.045 E(BOND)=321.620 E(ANGL)=410.446 | | E(IMPR)=141.352 E(VDW )=14.671 E(CDIH)=53.594 E(NOE )=16.396 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1730.694 E(kin)=794.270 temperature=990.569 | | Etotal =936.425 grad(E)=97.298 E(BOND)=337.169 E(ANGL)=410.787 | | E(IMPR)=94.987 E(VDW )=14.719 E(CDIH)=52.322 E(NOE )=26.441 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1746.859 E(kin)=769.916 temperature=960.197 | | Etotal =976.943 grad(E)=103.897 E(BOND)=279.324 E(ANGL)=488.169 | | E(IMPR)=123.909 E(VDW )=14.504 E(CDIH)=43.245 E(NOE )=27.792 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1728.058 E(kin)=850.723 temperature=1060.975 | | Etotal =877.335 grad(E)=98.972 E(BOND)=266.290 E(ANGL)=427.687 | | E(IMPR)=109.744 E(VDW )=14.654 E(CDIH)=41.214 E(NOE )=17.745 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1745.039 E(kin)=761.956 temperature=950.269 | | Etotal =983.083 grad(E)=99.851 E(BOND)=329.193 E(ANGL)=455.318 | | E(IMPR)=110.499 E(VDW )=15.604 E(CDIH)=41.477 E(NOE )=30.992 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1748.526 E(kin)=819.171 temperature=1021.625 | | Etotal =929.355 grad(E)=102.651 E(BOND)=331.682 E(ANGL)=386.064 | | E(IMPR)=116.343 E(VDW )=16.480 E(CDIH)=42.549 E(NOE )=36.237 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1710.423 E(kin)=800.731 temperature=998.627 | | Etotal =909.692 grad(E)=98.321 E(BOND)=316.002 E(ANGL)=417.888 | | E(IMPR)=89.330 E(VDW )=17.748 E(CDIH)=39.435 E(NOE )=29.290 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1738.426 E(kin)=794.318 temperature=990.629 | | Etotal =944.108 grad(E)=103.156 E(BOND)=314.753 E(ANGL)=419.644 | | E(IMPR)=124.776 E(VDW )=18.550 E(CDIH)=48.923 E(NOE )=17.463 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1728.873 E(kin)=827.494 temperature=1032.005 | | Etotal =901.379 grad(E)=101.808 E(BOND)=291.028 E(ANGL)=401.919 | | E(IMPR)=122.507 E(VDW )=19.788 E(CDIH)=46.065 E(NOE )=20.072 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1734.167 E(kin)=779.546 temperature=972.206 | | Etotal =954.621 grad(E)=100.562 E(BOND)=350.150 E(ANGL)=420.971 | | E(IMPR)=101.410 E(VDW )=19.001 E(CDIH)=43.505 E(NOE )=19.584 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1698.880 E(kin)=783.059 temperature=976.588 | | Etotal =915.821 grad(E)=101.276 E(BOND)=324.593 E(ANGL)=414.997 | | E(IMPR)=103.941 E(VDW )=20.591 E(CDIH)=37.199 E(NOE )=14.500 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1731.163 E(kin)=824.470 temperature=1028.233 | | Etotal =906.693 grad(E)=101.730 E(BOND)=316.741 E(ANGL)=407.969 | | E(IMPR)=110.797 E(VDW )=20.928 E(CDIH)=38.160 E(NOE )=12.097 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1738.069 E(kin)=785.938 temperature=980.178 | | Etotal =952.132 grad(E)=105.505 E(BOND)=306.999 E(ANGL)=420.151 | | E(IMPR)=136.138 E(VDW )=23.210 E(CDIH)=36.559 E(NOE )=29.075 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1724.493 E(kin)=781.206 temperature=974.277 | | Etotal =943.287 grad(E)=104.384 E(BOND)=363.284 E(ANGL)=368.940 | | E(IMPR)=134.300 E(VDW )=24.039 E(CDIH)=27.250 E(NOE )=25.473 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1737.438 E(kin)=784.677 temperature=978.606 | | Etotal =952.761 grad(E)=104.545 E(BOND)=258.610 E(ANGL)=516.385 | | E(IMPR)=98.471 E(VDW )=24.766 E(CDIH)=29.455 E(NOE )=25.073 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1717.619 E(kin)=784.788 temperature=978.744 | | Etotal =932.831 grad(E)=102.390 E(BOND)=307.762 E(ANGL)=424.667 | | E(IMPR)=127.137 E(VDW )=25.650 E(CDIH)=32.007 E(NOE )=15.608 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1716.159 E(kin)=804.315 temperature=1003.097 | | Etotal =911.845 grad(E)=100.498 E(BOND)=287.342 E(ANGL)=450.317 | | E(IMPR)=100.929 E(VDW )=25.340 E(CDIH)=34.484 E(NOE )=13.433 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1725.435 E(kin)=779.416 temperature=972.045 | | Etotal =946.018 grad(E)=104.492 E(BOND)=349.479 E(ANGL)=404.976 | | E(IMPR)=115.749 E(VDW )=25.693 E(CDIH)=34.212 E(NOE )=15.908 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1722.196 E(kin)=777.047 temperature=969.090 | | Etotal =945.149 grad(E)=103.008 E(BOND)=296.237 E(ANGL)=462.968 | | E(IMPR)=101.522 E(VDW )=24.157 E(CDIH)=35.807 E(NOE )=24.458 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1721.069 E(kin)=805.076 temperature=1004.046 | | Etotal =915.993 grad(E)=101.537 E(BOND)=330.028 E(ANGL)=406.236 | | E(IMPR)=107.608 E(VDW )=23.290 E(CDIH)=29.565 E(NOE )=19.266 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1714.981 E(kin)=751.104 temperature=936.735 | | Etotal =963.877 grad(E)=105.438 E(BOND)=289.533 E(ANGL)=479.074 | | E(IMPR)=124.161 E(VDW )=22.059 E(CDIH)=25.454 E(NOE )=23.596 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1720.390 E(kin)=830.041 temperature=1035.181 | | Etotal =890.349 grad(E)=102.749 E(BOND)=285.466 E(ANGL)=430.836 | | E(IMPR)=99.897 E(VDW )=23.277 E(CDIH)=29.957 E(NOE )=20.917 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1673.309 E(kin)=794.230 temperature=990.520 | | Etotal =879.079 grad(E)=94.227 E(BOND)=307.983 E(ANGL)=394.917 | | E(IMPR)=106.710 E(VDW )=21.753 E(CDIH)=26.229 E(NOE )=21.488 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1733.650 E(kin)=776.283 temperature=968.138 | | Etotal =957.366 grad(E)=105.256 E(BOND)=326.281 E(ANGL)=439.386 | | E(IMPR)=118.056 E(VDW )=19.481 E(CDIH)=24.523 E(NOE )=29.640 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1720.154 E(kin)=770.828 temperature=961.334 | | Etotal =949.326 grad(E)=106.086 E(BOND)=327.871 E(ANGL)=431.266 | | E(IMPR)=127.512 E(VDW )=19.831 E(CDIH)=21.314 E(NOE )=21.532 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1736.558 E(kin)=803.037 temperature=1001.503 | | Etotal =933.521 grad(E)=101.338 E(BOND)=322.725 E(ANGL)=448.943 | | E(IMPR)=93.674 E(VDW )=19.303 E(CDIH)=22.682 E(NOE )=26.193 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1734.810 E(kin)=796.622 temperature=993.503 | | Etotal =938.188 grad(E)=104.195 E(BOND)=294.567 E(ANGL)=468.156 | | E(IMPR)=113.975 E(VDW )=17.574 E(CDIH)=18.107 E(NOE )=25.808 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1723.162 E(kin)=817.194 temperature=1019.159 | | Etotal =905.967 grad(E)=100.197 E(BOND)=271.639 E(ANGL)=428.049 | | E(IMPR)=127.910 E(VDW )=17.094 E(CDIH)=21.616 E(NOE )=39.659 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1733.323 E(kin)=762.905 temperature=951.452 | | Etotal =970.419 grad(E)=105.575 E(BOND)=285.235 E(ANGL)=479.874 | | E(IMPR)=143.077 E(VDW )=20.139 E(CDIH)=23.963 E(NOE )=18.131 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1707.473 E(kin)=812.006 temperature=1012.689 | | Etotal =895.467 grad(E)=100.051 E(BOND)=307.424 E(ANGL)=431.019 | | E(IMPR)=91.455 E(VDW )=21.430 E(CDIH)=25.709 E(NOE )=18.430 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1727.982 E(kin)=771.091 temperature=961.662 | | Etotal =956.891 grad(E)=102.918 E(BOND)=296.104 E(ANGL)=471.281 | | E(IMPR)=119.088 E(VDW )=23.245 E(CDIH)=27.938 E(NOE )=19.236 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1733.656 E(kin)=840.684 temperature=1048.455 | | Etotal =892.972 grad(E)=100.924 E(BOND)=317.744 E(ANGL)=396.259 | | E(IMPR)=106.997 E(VDW )=25.480 E(CDIH)=26.595 E(NOE )=19.896 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1705.351 E(kin)=840.771 temperature=1048.563 | | Etotal =864.580 grad(E)=96.393 E(BOND)=312.482 E(ANGL)=399.415 | | E(IMPR)=83.075 E(VDW )=26.858 E(CDIH)=23.905 E(NOE )=18.845 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1701.236 E(kin)=848.718 temperature=1058.474 | | Etotal =852.518 grad(E)=96.436 E(BOND)=262.298 E(ANGL)=415.502 | | E(IMPR)=113.108 E(VDW )=29.346 E(CDIH)=20.293 E(NOE )=11.971 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1699.100 E(kin)=749.451 temperature=934.674 | | Etotal =949.649 grad(E)=97.165 E(BOND)=287.795 E(ANGL)=498.464 | | E(IMPR)=80.393 E(VDW )=30.051 E(CDIH)=25.105 E(NOE )=27.840 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1716.703 E(kin)=790.501 temperature=985.869 | | Etotal =926.202 grad(E)=102.137 E(BOND)=307.882 E(ANGL)=417.560 | | E(IMPR)=128.937 E(VDW )=31.304 E(CDIH)=25.276 E(NOE )=15.243 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1709.540 E(kin)=824.536 temperature=1028.316 | | Etotal =885.004 grad(E)=98.454 E(BOND)=290.988 E(ANGL)=419.345 | | E(IMPR)=107.407 E(VDW )=31.346 E(CDIH)=22.441 E(NOE )=13.477 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1714.009 E(kin)=800.710 temperature=998.601 | | Etotal =913.299 grad(E)=98.380 E(BOND)=296.251 E(ANGL)=443.349 | | E(IMPR)=103.473 E(VDW )=28.214 E(CDIH)=25.679 E(NOE )=16.333 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1711.504 E(kin)=818.002 temperature=1020.166 | | Etotal =893.502 grad(E)=102.426 E(BOND)=295.334 E(ANGL)=432.828 | | E(IMPR)=96.689 E(VDW )=24.209 E(CDIH)=23.215 E(NOE )=21.226 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1710.025 E(kin)=841.810 temperature=1049.859 | | Etotal =868.215 grad(E)=101.970 E(BOND)=312.799 E(ANGL)=400.634 | | E(IMPR)=91.927 E(VDW )=20.497 E(CDIH)=22.412 E(NOE )=19.946 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1704.394 E(kin)=824.868 temperature=1028.730 | | Etotal =879.526 grad(E)=98.947 E(BOND)=302.607 E(ANGL)=433.943 | | E(IMPR)=83.715 E(VDW )=17.668 E(CDIH)=21.799 E(NOE )=19.794 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1717.257 E(kin)=783.844 temperature=977.566 | | Etotal =933.414 grad(E)=102.145 E(BOND)=312.603 E(ANGL)=456.926 | | E(IMPR)=105.696 E(VDW )=17.444 E(CDIH)=25.735 E(NOE )=15.010 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1717.813 E(kin)=829.005 temperature=1033.890 | | Etotal =888.807 grad(E)=100.282 E(BOND)=268.985 E(ANGL)=429.188 | | E(IMPR)=121.017 E(VDW )=18.252 E(CDIH)=28.749 E(NOE )=22.616 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1701.729 E(kin)=822.757 temperature=1026.097 | | Etotal =878.972 grad(E)=102.284 E(BOND)=288.342 E(ANGL)=400.014 | | E(IMPR)=133.158 E(VDW )=16.773 E(CDIH)=20.373 E(NOE )=20.312 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1689.668 E(kin)=786.389 temperature=980.741 | | Etotal =903.279 grad(E)=103.904 E(BOND)=296.778 E(ANGL)=424.288 | | E(IMPR)=134.708 E(VDW )=17.192 E(CDIH)=19.910 E(NOE )=10.402 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1731.333 E(kin)=799.351 temperature=996.906 | | Etotal =931.982 grad(E)=103.447 E(BOND)=284.773 E(ANGL)=443.248 | | E(IMPR)=130.325 E(VDW )=17.424 E(CDIH)=25.219 E(NOE )=30.993 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1732.815 E(kin)=812.353 temperature=1013.122 | | Etotal =920.462 grad(E)=105.132 E(BOND)=292.219 E(ANGL)=468.378 | | E(IMPR)=88.672 E(VDW )=18.724 E(CDIH)=24.367 E(NOE )=28.102 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1713.878 E(kin)=803.904 temperature=1002.585 | | Etotal =909.974 grad(E)=103.257 E(BOND)=328.594 E(ANGL)=386.411 | | E(IMPR)=137.272 E(VDW )=18.383 E(CDIH)=15.634 E(NOE )=23.678 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1685.950 E(kin)=815.397 temperature=1016.919 | | Etotal =870.553 grad(E)=102.169 E(BOND)=291.354 E(ANGL)=407.523 | | E(IMPR)=109.756 E(VDW )=20.099 E(CDIH)=19.046 E(NOE )=22.775 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1708.794 E(kin)=795.128 temperature=991.640 | | Etotal =913.666 grad(E)=105.291 E(BOND)=328.867 E(ANGL)=405.020 | | E(IMPR)=114.015 E(VDW )=19.628 E(CDIH)=22.221 E(NOE )=23.915 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1720.950 E(kin)=774.188 temperature=965.525 | | Etotal =946.761 grad(E)=102.955 E(BOND)=327.020 E(ANGL)=441.315 | | E(IMPR)=105.715 E(VDW )=17.591 E(CDIH)=30.690 E(NOE )=24.430 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1712.378 E(kin)=800.973 temperature=998.929 | | Etotal =911.406 grad(E)=102.420 E(BOND)=300.106 E(ANGL)=455.006 | | E(IMPR)=95.091 E(VDW )=16.347 E(CDIH)=21.749 E(NOE )=23.107 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1689.409 E(kin)=797.459 temperature=994.547 | | Etotal =891.950 grad(E)=102.594 E(BOND)=342.760 E(ANGL)=410.809 | | E(IMPR)=91.704 E(VDW )=16.290 E(CDIH)=19.404 E(NOE )=10.983 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1670.354 E(kin)=851.953 temperature=1062.509 | | Etotal =818.401 grad(E)=95.027 E(BOND)=283.905 E(ANGL)=391.568 | | E(IMPR)=92.680 E(VDW )=16.215 E(CDIH)=18.042 E(NOE )=15.991 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1676.472 E(kin)=790.463 temperature=985.822 | | Etotal =886.008 grad(E)=100.930 E(BOND)=316.232 E(ANGL)=415.854 | | E(IMPR)=93.179 E(VDW )=16.146 E(CDIH)=12.892 E(NOE )=31.706 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1664.887 E(kin)=860.126 temperature=1072.702 | | Etotal =804.760 grad(E)=97.309 E(BOND)=267.391 E(ANGL)=400.923 | | E(IMPR)=88.183 E(VDW )=16.194 E(CDIH)=14.784 E(NOE )=17.286 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1689.904 E(kin)=774.958 temperature=966.485 | | Etotal =914.945 grad(E)=102.246 E(BOND)=308.207 E(ANGL)=422.123 | | E(IMPR)=118.417 E(VDW )=17.573 E(CDIH)=19.435 E(NOE )=29.191 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1697.973 E(kin)=781.237 temperature=974.316 | | Etotal =916.736 grad(E)=108.975 E(BOND)=324.445 E(ANGL)=416.107 | | E(IMPR)=114.689 E(VDW )=18.969 E(CDIH)=18.142 E(NOE )=24.384 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1719.113 E(kin)=768.129 temperature=957.968 | | Etotal =950.985 grad(E)=107.025 E(BOND)=329.135 E(ANGL)=429.776 | | E(IMPR)=132.533 E(VDW )=19.632 E(CDIH)=23.686 E(NOE )=16.223 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1694.478 E(kin)=828.957 temperature=1033.829 | | Etotal =865.521 grad(E)=96.992 E(BOND)=314.972 E(ANGL)=376.715 | | E(IMPR)=111.197 E(VDW )=18.778 E(CDIH)=22.002 E(NOE )=21.858 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1723.023 E(kin)=852.728 temperature=1063.475 | | Etotal =870.295 grad(E)=102.284 E(BOND)=285.847 E(ANGL)=410.443 | | E(IMPR)=116.933 E(VDW )=18.323 E(CDIH)=19.225 E(NOE )=19.525 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1715.168 E(kin)=803.133 temperature=1001.623 | | Etotal =912.035 grad(E)=103.923 E(BOND)=315.316 E(ANGL)=422.153 | | E(IMPR)=115.870 E(VDW )=17.023 E(CDIH)=24.080 E(NOE )=17.593 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1693.945 E(kin)=808.385 temperature=1008.173 | | Etotal =885.559 grad(E)=104.206 E(BOND)=287.664 E(ANGL)=416.365 | | E(IMPR)=119.897 E(VDW )=15.857 E(CDIH)=29.493 E(NOE )=16.283 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1697.781 E(kin)=844.297 temperature=1052.960 | | Etotal =853.484 grad(E)=96.634 E(BOND)=264.886 E(ANGL)=394.370 | | E(IMPR)=139.693 E(VDW )=15.803 E(CDIH)=24.393 E(NOE )=14.339 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1685.340 E(kin)=850.886 temperature=1061.178 | | Etotal =834.453 grad(E)=99.423 E(BOND)=302.759 E(ANGL)=355.760 | | E(IMPR)=115.275 E(VDW )=16.614 E(CDIH)=29.706 E(NOE )=14.339 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1698.125 E(kin)=840.735 temperature=1048.519 | | Etotal =857.390 grad(E)=96.434 E(BOND)=287.391 E(ANGL)=402.680 | | E(IMPR)=106.519 E(VDW )=17.340 E(CDIH)=21.227 E(NOE )=22.233 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1681.141 E(kin)=813.217 temperature=1014.200 | | Etotal =867.923 grad(E)=97.175 E(BOND)=303.281 E(ANGL)=419.005 | | E(IMPR)=86.272 E(VDW )=17.651 E(CDIH)=16.515 E(NOE )=25.199 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2318.935 E(kin)=775.832 temperature=967.574 | | Etotal =1543.103 grad(E)=117.723 E(BOND)=316.902 E(ANGL)=435.788 | | E(IMPR)=132.456 E(VDW )=11.489 E(CDIH)=621.709 E(NOE )=24.760 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1555.002 E(kin)=762.902 temperature=951.449 | | Etotal =792.100 grad(E)=89.452 E(BOND)=228.242 E(ANGL)=387.112 | | E(IMPR)=81.925 E(VDW )=10.670 E(CDIH)=25.069 E(NOE )=59.082 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00153 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1558.557 E(kin)=762.902 temperature=951.449 | | Etotal =795.655 grad(E)=89.453 E(BOND)=228.242 E(ANGL)=387.112 | | E(IMPR)=81.925 E(VDW )=14.226 E(CDIH)=25.069 E(NOE )=59.082 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1523.872 E(kin)=760.092 temperature=947.945 | | Etotal =763.780 grad(E)=85.642 E(BOND)=226.198 E(ANGL)=314.267 | | E(IMPR)=95.530 E(VDW )=11.919 E(CDIH)=50.029 E(NOE )=65.837 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05327 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1527.619 E(kin)=760.092 temperature=947.945 | | Etotal =767.527 grad(E)=85.645 E(BOND)=226.198 E(ANGL)=314.267 | | E(IMPR)=95.530 E(VDW )=15.666 E(CDIH)=50.029 E(NOE )=65.837 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1468.580 E(kin)=718.186 temperature=895.682 | | Etotal =750.394 grad(E)=85.195 E(BOND)=205.588 E(ANGL)=358.935 | | E(IMPR)=82.869 E(VDW )=20.555 E(CDIH)=29.346 E(NOE )=53.101 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05374 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1475.585 E(kin)=718.186 temperature=895.682 | | Etotal =757.399 grad(E)=85.201 E(BOND)=205.588 E(ANGL)=358.935 | | E(IMPR)=82.869 E(VDW )=27.560 E(CDIH)=29.346 E(NOE )=53.101 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1383.937 E(kin)=618.852 temperature=771.798 | | Etotal =765.085 grad(E)=89.091 E(BOND)=248.679 E(ANGL)=351.641 | | E(IMPR)=79.929 E(VDW )=15.612 E(CDIH)=28.517 E(NOE )=40.706 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.964748 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1388.661 E(kin)=618.852 temperature=771.798 | | Etotal =769.809 grad(E)=89.098 E(BOND)=248.679 E(ANGL)=351.641 | | E(IMPR)=79.929 E(VDW )=20.336 E(CDIH)=28.517 E(NOE )=40.706 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1313.010 E(kin)=616.999 temperature=769.487 | | Etotal =696.011 grad(E)=78.908 E(BOND)=225.092 E(ANGL)=307.923 | | E(IMPR)=62.478 E(VDW )=18.869 E(CDIH)=9.624 E(NOE )=72.026 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02598 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1318.726 E(kin)=616.999 temperature=769.487 | | Etotal =701.727 grad(E)=78.907 E(BOND)=225.092 E(ANGL)=307.923 | | E(IMPR)=62.478 E(VDW )=24.584 E(CDIH)=9.624 E(NOE )=72.026 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1258.953 E(kin)=583.688 temperature=727.943 | | Etotal =675.265 grad(E)=80.991 E(BOND)=179.492 E(ANGL)=285.160 | | E(IMPR)=85.920 E(VDW )=39.245 E(CDIH)=21.992 E(NOE )=63.456 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03992 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1271.920 E(kin)=583.688 temperature=727.943 | | Etotal =688.232 grad(E)=80.999 E(BOND)=179.492 E(ANGL)=285.160 | | E(IMPR)=85.920 E(VDW )=52.212 E(CDIH)=21.992 E(NOE )=63.456 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1187.833 E(kin)=529.831 temperature=660.775 | | Etotal =658.003 grad(E)=75.284 E(BOND)=188.672 E(ANGL)=276.992 | | E(IMPR)=80.377 E(VDW )=24.551 E(CDIH)=18.016 E(NOE )=69.394 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01658 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1194.530 E(kin)=529.831 temperature=660.775 | | Etotal =664.699 grad(E)=75.294 E(BOND)=188.672 E(ANGL)=276.992 | | E(IMPR)=80.377 E(VDW )=31.247 E(CDIH)=18.016 E(NOE )=69.394 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1090.689 E(kin)=485.415 temperature=605.383 | | Etotal =605.273 grad(E)=73.627 E(BOND)=179.731 E(ANGL)=263.230 | | E(IMPR)=67.798 E(VDW )=24.005 E(CDIH)=5.538 E(NOE )=64.972 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00897 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1096.637 E(kin)=485.415 temperature=605.383 | | Etotal =611.222 grad(E)=73.642 E(BOND)=179.731 E(ANGL)=263.230 | | E(IMPR)=67.798 E(VDW )=29.953 E(CDIH)=5.538 E(NOE )=64.972 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1023.279 E(kin)=475.571 temperature=593.106 | | Etotal =547.709 grad(E)=69.096 E(BOND)=143.101 E(ANGL)=234.991 | | E(IMPR)=56.344 E(VDW )=30.510 E(CDIH)=8.562 E(NOE )=74.202 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07837 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1031.254 E(kin)=475.571 temperature=593.106 | | Etotal =555.683 grad(E)=69.088 E(BOND)=143.101 E(ANGL)=234.991 | | E(IMPR)=56.344 E(VDW )=38.484 E(CDIH)=8.562 E(NOE )=74.202 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=928.449 E(kin)=384.177 temperature=479.124 | | Etotal =544.272 grad(E)=71.444 E(BOND)=156.602 E(ANGL)=235.762 | | E(IMPR)=43.862 E(VDW )=33.581 E(CDIH)=13.369 E(NOE )=61.097 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958248 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=936.178 E(kin)=384.177 temperature=479.124 | | Etotal =552.001 grad(E)=71.462 E(BOND)=156.602 E(ANGL)=235.762 | | E(IMPR)=43.862 E(VDW )=41.309 E(CDIH)=13.369 E(NOE )=61.097 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=832.817 E(kin)=380.657 temperature=474.734 | | Etotal =452.160 grad(E)=65.578 E(BOND)=145.411 E(ANGL)=163.169 | | E(IMPR)=48.861 E(VDW )=31.176 E(CDIH)=8.895 E(NOE )=54.647 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05497 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=839.418 E(kin)=380.657 temperature=474.734 | | Etotal =458.761 grad(E)=65.614 E(BOND)=145.411 E(ANGL)=163.169 | | E(IMPR)=48.861 E(VDW )=37.778 E(CDIH)=8.895 E(NOE )=54.647 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=774.805 E(kin)=326.769 temperature=407.529 | | Etotal =448.035 grad(E)=66.665 E(BOND)=142.104 E(ANGL)=157.295 | | E(IMPR)=50.728 E(VDW )=28.534 E(CDIH)=13.377 E(NOE )=55.998 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01882 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=780.288 E(kin)=326.769 temperature=407.529 | | Etotal =453.519 grad(E)=66.685 E(BOND)=142.104 E(ANGL)=157.295 | | E(IMPR)=50.728 E(VDW )=34.017 E(CDIH)=13.377 E(NOE )=55.998 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=683.243 E(kin)=287.822 temperature=358.956 | | Etotal =395.420 grad(E)=61.929 E(BOND)=106.091 E(ANGL)=147.067 | | E(IMPR)=38.752 E(VDW )=25.451 E(CDIH)=8.165 E(NOE )=69.895 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02559 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=686.050 E(kin)=287.822 temperature=358.956 | | Etotal =398.228 grad(E)=61.945 E(BOND)=106.091 E(ANGL)=147.067 | | E(IMPR)=38.752 E(VDW )=28.258 E(CDIH)=8.165 E(NOE )=69.895 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=600.304 E(kin)=256.436 temperature=319.813 | | Etotal =343.869 grad(E)=56.424 E(BOND)=85.557 E(ANGL)=138.697 | | E(IMPR)=37.150 E(VDW )=15.952 E(CDIH)=11.033 E(NOE )=55.479 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06604 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=601.931 E(kin)=256.436 temperature=319.813 | | Etotal =345.495 grad(E)=56.431 E(BOND)=85.557 E(ANGL)=138.697 | | E(IMPR)=37.150 E(VDW )=17.578 E(CDIH)=11.033 E(NOE )=55.479 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=528.122 E(kin)=196.742 temperature=245.366 | | Etotal =331.380 grad(E)=56.591 E(BOND)=89.778 E(ANGL)=111.258 | | E(IMPR)=38.259 E(VDW )=13.465 E(CDIH)=20.737 E(NOE )=57.885 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981464 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=528.090 E(kin)=196.742 temperature=245.366 | | Etotal =331.348 grad(E)=56.626 E(BOND)=89.778 E(ANGL)=111.258 | | E(IMPR)=38.259 E(VDW )=13.432 E(CDIH)=20.737 E(NOE )=57.885 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=440.522 E(kin)=159.824 temperature=199.324 | | Etotal =280.698 grad(E)=48.298 E(BOND)=77.074 E(ANGL)=93.601 | | E(IMPR)=24.308 E(VDW )=8.447 E(CDIH)=13.700 E(NOE )=63.567 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996621 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=439.581 E(kin)=159.824 temperature=199.324 | | Etotal =279.756 grad(E)=48.302 E(BOND)=77.074 E(ANGL)=93.601 | | E(IMPR)=24.308 E(VDW )=7.506 E(CDIH)=13.700 E(NOE )=63.567 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=352.454 E(kin)=122.098 temperature=152.274 | | Etotal =230.355 grad(E)=43.253 E(BOND)=51.155 E(ANGL)=75.896 | | E(IMPR)=24.162 E(VDW )=8.420 E(CDIH)=15.745 E(NOE )=54.977 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01516 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=350.597 E(kin)=122.098 temperature=152.274 | | Etotal =228.499 grad(E)=43.279 E(BOND)=51.155 E(ANGL)=75.896 | | E(IMPR)=24.162 E(VDW )=6.563 E(CDIH)=15.745 E(NOE )=54.977 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=265.920 E(kin)=80.371 temperature=100.234 | | Etotal =185.550 grad(E)=36.765 E(BOND)=32.312 E(ANGL)=61.444 | | E(IMPR)=17.044 E(VDW )=6.553 E(CDIH)=13.901 E(NOE )=54.296 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00234 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =127.904 grad(E)=3.087 E(BOND)=5.589 E(ANGL)=24.010 | | E(IMPR)=4.487 E(VDW )=27.239 E(CDIH)=12.856 E(NOE )=53.722 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =122.486 grad(E)=1.911 E(BOND)=4.841 E(ANGL)=24.009 | | E(IMPR)=3.559 E(VDW )=22.161 E(CDIH)=12.039 E(NOE )=55.877 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0001 ----------------------- | Etotal =120.403 grad(E)=1.324 E(BOND)=4.389 E(ANGL)=24.017 | | E(IMPR)=3.526 E(VDW )=20.262 E(CDIH)=12.039 E(NOE )=56.170 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =119.084 grad(E)=0.906 E(BOND)=4.232 E(ANGL)=23.711 | | E(IMPR)=3.447 E(VDW )=19.417 E(CDIH)=12.336 E(NOE )=55.942 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =117.896 grad(E)=1.443 E(BOND)=4.211 E(ANGL)=22.130 | | E(IMPR)=3.570 E(VDW )=19.742 E(CDIH)=12.347 E(NOE )=55.897 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =116.427 grad(E)=1.662 E(BOND)=4.228 E(ANGL)=21.724 | | E(IMPR)=3.368 E(VDW )=19.235 E(CDIH)=11.884 E(NOE )=55.987 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0001 ----------------------- | Etotal =115.062 grad(E)=1.237 E(BOND)=3.873 E(ANGL)=21.203 | | E(IMPR)=3.214 E(VDW )=18.438 E(CDIH)=12.013 E(NOE )=56.321 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =114.031 grad(E)=1.120 E(BOND)=3.574 E(ANGL)=21.328 | | E(IMPR)=3.215 E(VDW )=17.996 E(CDIH)=11.942 E(NOE )=55.975 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =113.510 grad(E)=0.656 E(BOND)=3.631 E(ANGL)=21.185 | | E(IMPR)=3.154 E(VDW )=17.767 E(CDIH)=12.068 E(NOE )=55.705 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =113.064 grad(E)=0.472 E(BOND)=3.711 E(ANGL)=20.887 | | E(IMPR)=3.221 E(VDW )=17.810 E(CDIH)=12.002 E(NOE )=55.434 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =112.804 grad(E)=0.566 E(BOND)=3.845 E(ANGL)=20.657 | | E(IMPR)=3.173 E(VDW )=17.805 E(CDIH)=12.054 E(NOE )=55.272 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =112.497 grad(E)=0.488 E(BOND)=3.741 E(ANGL)=20.593 | | E(IMPR)=3.122 E(VDW )=17.596 E(CDIH)=12.299 E(NOE )=55.146 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =112.206 grad(E)=0.663 E(BOND)=3.853 E(ANGL)=20.413 | | E(IMPR)=3.105 E(VDW )=17.493 E(CDIH)=12.422 E(NOE )=54.921 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =111.895 grad(E)=0.702 E(BOND)=3.949 E(ANGL)=20.473 | | E(IMPR)=3.049 E(VDW )=17.205 E(CDIH)=12.441 E(NOE )=54.777 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =111.727 grad(E)=0.361 E(BOND)=3.883 E(ANGL)=20.406 | | E(IMPR)=3.073 E(VDW )=17.203 E(CDIH)=12.603 E(NOE )=54.559 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =111.609 grad(E)=0.441 E(BOND)=3.786 E(ANGL)=20.263 | | E(IMPR)=3.066 E(VDW )=17.243 E(CDIH)=12.694 E(NOE )=54.557 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.415 grad(E)=0.510 E(BOND)=3.703 E(ANGL)=20.094 | | E(IMPR)=3.027 E(VDW )=17.256 E(CDIH)=12.475 E(NOE )=54.861 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =111.235 grad(E)=0.322 E(BOND)=3.666 E(ANGL)=19.969 | | E(IMPR)=2.996 E(VDW )=17.096 E(CDIH)=12.410 E(NOE )=55.098 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =111.127 grad(E)=0.337 E(BOND)=3.643 E(ANGL)=19.946 | | E(IMPR)=3.014 E(VDW )=17.004 E(CDIH)=12.406 E(NOE )=55.114 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =110.950 grad(E)=0.622 E(BOND)=3.720 E(ANGL)=20.130 | | E(IMPR)=3.084 E(VDW )=16.808 E(CDIH)=12.451 E(NOE )=54.757 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =110.769 grad(E)=0.391 E(BOND)=3.795 E(ANGL)=20.242 | | E(IMPR)=3.057 E(VDW )=16.535 E(CDIH)=12.486 E(NOE )=54.654 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.605 grad(E)=0.371 E(BOND)=3.728 E(ANGL)=20.071 | | E(IMPR)=3.011 E(VDW )=16.453 E(CDIH)=12.259 E(NOE )=55.083 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =110.460 grad(E)=0.401 E(BOND)=3.724 E(ANGL)=19.828 | | E(IMPR)=3.008 E(VDW )=16.311 E(CDIH)=12.140 E(NOE )=55.448 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.365 grad(E)=0.365 E(BOND)=3.708 E(ANGL)=19.795 | | E(IMPR)=3.026 E(VDW )=16.242 E(CDIH)=12.138 E(NOE )=55.456 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.260 grad(E)=0.354 E(BOND)=3.714 E(ANGL)=19.892 | | E(IMPR)=3.073 E(VDW )=16.182 E(CDIH)=12.119 E(NOE )=55.279 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =110.128 grad(E)=0.279 E(BOND)=3.757 E(ANGL)=19.991 | | E(IMPR)=3.073 E(VDW )=16.080 E(CDIH)=12.172 E(NOE )=55.055 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.009 grad(E)=0.376 E(BOND)=3.709 E(ANGL)=19.824 | | E(IMPR)=3.025 E(VDW )=16.087 E(CDIH)=12.150 E(NOE )=55.214 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =109.895 grad(E)=0.314 E(BOND)=3.707 E(ANGL)=19.695 | | E(IMPR)=2.946 E(VDW )=16.057 E(CDIH)=12.083 E(NOE )=55.408 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0001 ----------------------- | Etotal =109.846 grad(E)=0.215 E(BOND)=3.701 E(ANGL)=19.618 | | E(IMPR)=2.967 E(VDW )=16.067 E(CDIH)=12.003 E(NOE )=55.489 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.778 grad(E)=0.310 E(BOND)=3.728 E(ANGL)=19.618 | | E(IMPR)=2.998 E(VDW )=15.984 E(CDIH)=11.986 E(NOE )=55.465 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =109.701 grad(E)=0.344 E(BOND)=3.717 E(ANGL)=19.716 | | E(IMPR)=2.976 E(VDW )=15.752 E(CDIH)=11.884 E(NOE )=55.656 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =109.633 grad(E)=0.171 E(BOND)=3.669 E(ANGL)=19.636 | | E(IMPR)=2.939 E(VDW )=15.673 E(CDIH)=11.824 E(NOE )=55.893 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =109.583 grad(E)=0.274 E(BOND)=3.691 E(ANGL)=19.588 | | E(IMPR)=2.936 E(VDW )=15.630 E(CDIH)=11.768 E(NOE )=55.970 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =109.512 grad(E)=0.291 E(BOND)=3.646 E(ANGL)=19.392 | | E(IMPR)=2.935 E(VDW )=15.677 E(CDIH)=11.713 E(NOE )=56.150 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.461 grad(E)=0.255 E(BOND)=3.608 E(ANGL)=19.348 | | E(IMPR)=2.918 E(VDW )=15.632 E(CDIH)=11.683 E(NOE )=56.273 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =109.421 grad(E)=0.176 E(BOND)=3.624 E(ANGL)=19.511 | | E(IMPR)=2.895 E(VDW )=15.552 E(CDIH)=11.625 E(NOE )=56.215 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.382 grad(E)=0.249 E(BOND)=3.630 E(ANGL)=19.428 | | E(IMPR)=2.924 E(VDW )=15.520 E(CDIH)=11.703 E(NOE )=56.178 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =109.310 grad(E)=0.246 E(BOND)=3.620 E(ANGL)=19.364 | | E(IMPR)=2.891 E(VDW )=15.430 E(CDIH)=11.758 E(NOE )=56.247 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =109.267 grad(E)=0.242 E(BOND)=3.611 E(ANGL)=19.377 | | E(IMPR)=2.892 E(VDW )=15.310 E(CDIH)=11.753 E(NOE )=56.325 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.213 grad(E)=0.310 E(BOND)=3.621 E(ANGL)=19.338 | | E(IMPR)=2.922 E(VDW )=15.329 E(CDIH)=11.765 E(NOE )=56.238 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.081 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.081 E(NOE)= 41.563 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.830615E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.498 Energy= 0.013 C= 1.000 Equil= -70.065 Delta= -6.567 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.069 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.693 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.837 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.83662 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.364846E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.506 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.505944 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.366 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.366273 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_53.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_53.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 54.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.166486675E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.29148 -0.07755 0.07843 ang. mom. [amu A/ps] : 11924.12651 -14656.18558 71157.47001 kin. ener. [Kcal/mol] : 3.12215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1518.583 E(kin)=739.055 temperature=921.709 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1942.602 E(kin)=787.402 temperature=982.005 | | Etotal =1155.200 grad(E)=59.108 E(BOND)=241.332 E(ANGL)=347.631 | | E(IMPR)=77.504 E(VDW )=10.714 E(CDIH)=167.277 E(NOE )=310.742 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1960.394 E(kin)=829.073 temperature=1033.974 | | Etotal =1131.321 grad(E)=57.791 E(BOND)=214.567 E(ANGL)=372.423 | | E(IMPR)=102.813 E(VDW )=14.889 E(CDIH)=132.387 E(NOE )=294.241 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1834.591 E(kin)=846.443 temperature=1055.637 | | Etotal =988.149 grad(E)=59.662 E(BOND)=218.426 E(ANGL)=332.613 | | E(IMPR)=92.248 E(VDW )=14.817 E(CDIH)=105.210 E(NOE )=224.836 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1798.292 E(kin)=781.345 temperature=974.450 | | Etotal =1016.947 grad(E)=60.020 E(BOND)=237.587 E(ANGL)=383.027 | | E(IMPR)=88.570 E(VDW )=15.889 E(CDIH)=92.599 E(NOE )=199.275 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1803.194 E(kin)=830.423 temperature=1035.658 | | Etotal =972.771 grad(E)=57.433 E(BOND)=197.771 E(ANGL)=362.860 | | E(IMPR)=103.347 E(VDW )=17.008 E(CDIH)=98.068 E(NOE )=193.717 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1727.493 E(kin)=790.632 temperature=986.033 | | Etotal =936.861 grad(E)=55.939 E(BOND)=185.796 E(ANGL)=351.014 | | E(IMPR)=70.603 E(VDW )=19.658 E(CDIH)=99.961 E(NOE )=209.829 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1726.180 E(kin)=812.239 temperature=1012.979 | | Etotal =913.941 grad(E)=58.012 E(BOND)=200.281 E(ANGL)=343.238 | | E(IMPR)=82.212 E(VDW )=23.178 E(CDIH)=84.053 E(NOE )=180.979 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1692.113 E(kin)=762.534 temperature=950.990 | | Etotal =929.579 grad(E)=58.770 E(BOND)=222.937 E(ANGL)=358.097 | | E(IMPR)=76.490 E(VDW )=22.393 E(CDIH)=68.056 E(NOE )=181.607 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1709.375 E(kin)=784.230 temperature=978.048 | | Etotal =925.145 grad(E)=55.595 E(BOND)=205.640 E(ANGL)=387.325 | | E(IMPR)=83.650 E(VDW )=25.635 E(CDIH)=76.792 E(NOE )=146.104 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1790.527 E(kin)=829.092 temperature=1033.997 | | Etotal =961.436 grad(E)=56.768 E(BOND)=215.708 E(ANGL)=380.774 | | E(IMPR)=107.908 E(VDW )=26.853 E(CDIH)=92.211 E(NOE )=137.981 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1755.308 E(kin)=811.094 temperature=1011.552 | | Etotal =944.214 grad(E)=55.015 E(BOND)=204.851 E(ANGL)=391.391 | | E(IMPR)=112.174 E(VDW )=22.693 E(CDIH)=90.264 E(NOE )=122.840 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1724.782 E(kin)=810.487 temperature=1010.795 | | Etotal =914.294 grad(E)=54.534 E(BOND)=184.775 E(ANGL)=374.487 | | E(IMPR)=101.529 E(VDW )=22.798 E(CDIH)=101.218 E(NOE )=129.487 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1684.255 E(kin)=807.999 temperature=1007.692 | | Etotal =876.256 grad(E)=55.389 E(BOND)=212.232 E(ANGL)=327.361 | | E(IMPR)=90.409 E(VDW )=22.895 E(CDIH)=114.773 E(NOE )=108.585 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1677.605 E(kin)=808.028 temperature=1007.727 | | Etotal =869.577 grad(E)=56.069 E(BOND)=184.932 E(ANGL)=349.305 | | E(IMPR)=81.270 E(VDW )=20.322 E(CDIH)=102.974 E(NOE )=130.774 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1596.422 E(kin)=808.394 temperature=1008.184 | | Etotal =788.028 grad(E)=52.250 E(BOND)=167.089 E(ANGL)=327.401 | | E(IMPR)=71.664 E(VDW )=20.364 E(CDIH)=99.754 E(NOE )=101.757 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1564.686 E(kin)=817.793 temperature=1019.906 | | Etotal =746.893 grad(E)=54.070 E(BOND)=191.232 E(ANGL)=334.230 | | E(IMPR)=88.891 E(VDW )=19.488 E(CDIH)=91.013 E(NOE )=22.040 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1562.749 E(kin)=818.532 temperature=1020.828 | | Etotal =744.217 grad(E)=52.555 E(BOND)=187.919 E(ANGL)=320.488 | | E(IMPR)=84.756 E(VDW )=22.488 E(CDIH)=93.807 E(NOE )=34.759 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1583.793 E(kin)=795.288 temperature=991.839 | | Etotal =788.505 grad(E)=54.216 E(BOND)=188.970 E(ANGL)=347.111 | | E(IMPR)=87.612 E(VDW )=28.061 E(CDIH)=104.723 E(NOE )=32.028 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1600.960 E(kin)=771.394 temperature=962.040 | | Etotal =829.566 grad(E)=56.286 E(BOND)=212.587 E(ANGL)=335.407 | | E(IMPR)=103.024 E(VDW )=31.310 E(CDIH)=106.507 E(NOE )=40.730 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1591.116 E(kin)=722.319 temperature=900.836 | | Etotal =868.797 grad(E)=57.625 E(BOND)=217.819 E(ANGL)=395.345 | | E(IMPR)=88.045 E(VDW )=32.366 E(CDIH)=104.054 E(NOE )=31.168 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1563.788 E(kin)=818.060 temperature=1020.240 | | Etotal =745.728 grad(E)=52.804 E(BOND)=167.496 E(ANGL)=330.408 | | E(IMPR)=109.585 E(VDW )=32.188 E(CDIH)=76.390 E(NOE )=29.661 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1627.157 E(kin)=807.421 temperature=1006.971 | | Etotal =819.736 grad(E)=53.673 E(BOND)=187.035 E(ANGL)=374.868 | | E(IMPR)=125.164 E(VDW )=35.566 E(CDIH)=69.805 E(NOE )=27.298 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1623.631 E(kin)=789.320 temperature=984.397 | | Etotal =834.311 grad(E)=55.343 E(BOND)=181.545 E(ANGL)=384.760 | | E(IMPR)=106.717 E(VDW )=37.780 E(CDIH)=78.418 E(NOE )=45.092 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1660.418 E(kin)=832.388 temperature=1038.109 | | Etotal =828.030 grad(E)=54.767 E(BOND)=189.176 E(ANGL)=380.068 | | E(IMPR)=89.021 E(VDW )=33.946 E(CDIH)=92.266 E(NOE )=43.553 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1573.649 E(kin)=859.623 temperature=1072.074 | | Etotal =714.026 grad(E)=53.233 E(BOND)=164.747 E(ANGL)=299.358 | | E(IMPR)=86.083 E(VDW )=31.498 E(CDIH)=80.338 E(NOE )=52.002 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1603.439 E(kin)=799.106 temperature=996.601 | | Etotal =804.334 grad(E)=54.604 E(BOND)=215.296 E(ANGL)=344.540 | | E(IMPR)=87.932 E(VDW )=32.642 E(CDIH)=84.202 E(NOE )=39.722 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1588.158 E(kin)=797.698 temperature=994.845 | | Etotal =790.460 grad(E)=56.824 E(BOND)=210.455 E(ANGL)=375.147 | | E(IMPR)=80.769 E(VDW )=30.526 E(CDIH)=76.711 E(NOE )=16.852 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1545.051 E(kin)=793.194 temperature=989.227 | | Etotal =751.857 grad(E)=56.558 E(BOND)=214.196 E(ANGL)=337.175 | | E(IMPR)=83.702 E(VDW )=29.856 E(CDIH)=68.130 E(NOE )=18.798 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1590.657 E(kin)=840.840 temperature=1048.650 | | Etotal =749.817 grad(E)=56.244 E(BOND)=183.353 E(ANGL)=341.420 | | E(IMPR)=81.007 E(VDW )=29.811 E(CDIH)=57.239 E(NOE )=56.987 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1602.181 E(kin)=850.810 temperature=1061.083 | | Etotal =751.371 grad(E)=55.871 E(BOND)=198.360 E(ANGL)=366.136 | | E(IMPR)=77.045 E(VDW )=30.679 E(CDIH)=37.089 E(NOE )=42.062 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1542.027 E(kin)=823.370 temperature=1026.862 | | Etotal =718.657 grad(E)=55.281 E(BOND)=208.333 E(ANGL)=321.821 | | E(IMPR)=71.062 E(VDW )=29.410 E(CDIH)=46.549 E(NOE )=41.483 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1547.826 E(kin)=806.007 temperature=1005.207 | | Etotal =741.819 grad(E)=55.502 E(BOND)=190.974 E(ANGL)=335.751 | | E(IMPR)=109.147 E(VDW )=30.266 E(CDIH)=43.543 E(NOE )=32.138 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1533.276 E(kin)=803.245 temperature=1001.763 | | Etotal =730.031 grad(E)=55.337 E(BOND)=173.877 E(ANGL)=361.918 | | E(IMPR)=111.271 E(VDW )=30.329 E(CDIH)=37.848 E(NOE )=14.788 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1571.592 E(kin)=784.529 temperature=978.421 | | Etotal =787.063 grad(E)=56.773 E(BOND)=210.063 E(ANGL)=365.940 | | E(IMPR)=109.876 E(VDW )=29.331 E(CDIH)=39.845 E(NOE )=32.009 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1555.377 E(kin)=797.786 temperature=994.955 | | Etotal =757.591 grad(E)=56.885 E(BOND)=210.577 E(ANGL)=354.248 | | E(IMPR)=79.206 E(VDW )=31.469 E(CDIH)=53.171 E(NOE )=28.921 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1545.438 E(kin)=795.116 temperature=991.625 | | Etotal =750.322 grad(E)=57.300 E(BOND)=217.048 E(ANGL)=343.241 | | E(IMPR)=85.910 E(VDW )=30.200 E(CDIH)=55.205 E(NOE )=18.719 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1545.066 E(kin)=775.158 temperature=966.734 | | Etotal =769.908 grad(E)=58.089 E(BOND)=209.761 E(ANGL)=386.369 | | E(IMPR)=82.249 E(VDW )=27.693 E(CDIH)=47.913 E(NOE )=15.923 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1534.613 E(kin)=844.247 temperature=1052.898 | | Etotal =690.366 grad(E)=54.933 E(BOND)=206.031 E(ANGL)=336.285 | | E(IMPR)=64.692 E(VDW )=24.036 E(CDIH)=46.096 E(NOE )=13.226 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1556.926 E(kin)=751.666 temperature=937.436 | | Etotal =805.260 grad(E)=57.568 E(BOND)=223.915 E(ANGL)=397.291 | | E(IMPR)=81.776 E(VDW )=22.850 E(CDIH)=49.376 E(NOE )=30.052 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1537.151 E(kin)=755.803 temperature=942.596 | | Etotal =781.348 grad(E)=59.930 E(BOND)=199.728 E(ANGL)=395.355 | | E(IMPR)=80.315 E(VDW )=25.502 E(CDIH)=43.921 E(NOE )=36.527 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1613.958 E(kin)=805.488 temperature=1004.560 | | Etotal =808.470 grad(E)=58.317 E(BOND)=236.697 E(ANGL)=384.616 | | E(IMPR)=95.240 E(VDW )=26.511 E(CDIH)=47.612 E(NOE )=17.794 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1577.207 E(kin)=823.968 temperature=1027.608 | | Etotal =753.239 grad(E)=56.238 E(BOND)=220.472 E(ANGL)=336.386 | | E(IMPR)=105.426 E(VDW )=25.591 E(CDIH)=39.565 E(NOE )=25.799 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1570.716 E(kin)=795.994 temperature=992.719 | | Etotal =774.723 grad(E)=57.343 E(BOND)=223.804 E(ANGL)=374.649 | | E(IMPR)=93.901 E(VDW )=26.689 E(CDIH)=39.550 E(NOE )=16.129 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1578.778 E(kin)=853.716 temperature=1064.707 | | Etotal =725.062 grad(E)=52.355 E(BOND)=194.272 E(ANGL)=330.110 | | E(IMPR)=98.568 E(VDW )=29.437 E(CDIH)=49.676 E(NOE )=22.999 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1547.688 E(kin)=796.489 temperature=993.336 | | Etotal =751.199 grad(E)=58.295 E(BOND)=220.455 E(ANGL)=373.167 | | E(IMPR)=73.504 E(VDW )=28.514 E(CDIH)=39.304 E(NOE )=16.254 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1581.229 E(kin)=782.360 temperature=975.716 | | Etotal =798.869 grad(E)=58.763 E(BOND)=213.795 E(ANGL)=374.900 | | E(IMPR)=109.903 E(VDW )=29.317 E(CDIH)=45.450 E(NOE )=25.504 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1596.278 E(kin)=811.218 temperature=1011.706 | | Etotal =785.060 grad(E)=57.175 E(BOND)=202.773 E(ANGL)=385.810 | | E(IMPR)=95.588 E(VDW )=28.016 E(CDIH)=44.561 E(NOE )=28.312 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1585.539 E(kin)=824.454 temperature=1028.214 | | Etotal =761.085 grad(E)=57.214 E(BOND)=217.990 E(ANGL)=357.814 | | E(IMPR)=105.822 E(VDW )=27.234 E(CDIH)=39.661 E(NOE )=12.565 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1553.599 E(kin)=806.030 temperature=1005.235 | | Etotal =747.570 grad(E)=60.862 E(BOND)=242.460 E(ANGL)=329.538 | | E(IMPR)=76.384 E(VDW )=24.113 E(CDIH)=48.938 E(NOE )=26.137 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1577.553 E(kin)=767.271 temperature=956.898 | | Etotal =810.282 grad(E)=59.141 E(BOND)=218.243 E(ANGL)=384.664 | | E(IMPR)=104.973 E(VDW )=25.312 E(CDIH)=51.287 E(NOE )=25.803 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1546.919 E(kin)=809.375 temperature=1009.407 | | Etotal =737.545 grad(E)=57.219 E(BOND)=212.131 E(ANGL)=357.987 | | E(IMPR)=72.424 E(VDW )=24.947 E(CDIH)=46.876 E(NOE )=23.180 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1601.373 E(kin)=756.776 temperature=943.809 | | Etotal =844.597 grad(E)=60.305 E(BOND)=222.586 E(ANGL)=418.798 | | E(IMPR)=105.266 E(VDW )=25.985 E(CDIH)=65.223 E(NOE )=6.740 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1636.152 E(kin)=794.166 temperature=990.440 | | Etotal =841.986 grad(E)=60.325 E(BOND)=230.132 E(ANGL)=375.817 | | E(IMPR)=115.066 E(VDW )=24.424 E(CDIH)=63.199 E(NOE )=33.347 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1617.256 E(kin)=778.829 temperature=971.312 | | Etotal =838.427 grad(E)=60.523 E(BOND)=213.177 E(ANGL)=403.061 | | E(IMPR)=123.322 E(VDW )=23.154 E(CDIH)=52.476 E(NOE )=23.238 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1562.425 E(kin)=805.186 temperature=1004.184 | | Etotal =757.238 grad(E)=57.739 E(BOND)=199.401 E(ANGL)=378.760 | | E(IMPR)=82.148 E(VDW )=22.469 E(CDIH)=49.468 E(NOE )=24.993 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1634.120 E(kin)=819.953 temperature=1022.600 | | Etotal =814.167 grad(E)=61.733 E(BOND)=274.926 E(ANGL)=344.909 | | E(IMPR)=83.881 E(VDW )=22.152 E(CDIH)=56.392 E(NOE )=31.906 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1583.554 E(kin)=822.251 temperature=1025.466 | | Etotal =761.303 grad(E)=57.530 E(BOND)=223.098 E(ANGL)=381.420 | | E(IMPR)=80.342 E(VDW )=21.729 E(CDIH)=43.557 E(NOE )=11.158 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1566.207 E(kin)=798.495 temperature=995.838 | | Etotal =767.712 grad(E)=57.631 E(BOND)=210.721 E(ANGL)=379.823 | | E(IMPR)=81.963 E(VDW )=19.067 E(CDIH)=39.015 E(NOE )=37.123 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1567.607 E(kin)=811.181 temperature=1011.661 | | Etotal =756.425 grad(E)=54.697 E(BOND)=207.757 E(ANGL)=366.645 | | E(IMPR)=93.242 E(VDW )=18.318 E(CDIH)=45.310 E(NOE )=25.154 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1602.787 E(kin)=833.039 temperature=1038.921 | | Etotal =769.748 grad(E)=58.682 E(BOND)=228.270 E(ANGL)=379.989 | | E(IMPR)=73.343 E(VDW )=20.426 E(CDIH)=36.984 E(NOE )=30.736 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1584.890 E(kin)=801.040 temperature=999.013 | | Etotal =783.850 grad(E)=57.409 E(BOND)=193.761 E(ANGL)=424.757 | | E(IMPR)=98.176 E(VDW )=19.873 E(CDIH)=32.054 E(NOE )=15.229 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1577.201 E(kin)=775.921 temperature=967.685 | | Etotal =801.280 grad(E)=58.322 E(BOND)=216.432 E(ANGL)=413.924 | | E(IMPR)=87.075 E(VDW )=20.415 E(CDIH)=36.756 E(NOE )=26.679 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1571.760 E(kin)=792.920 temperature=988.886 | | Etotal =778.840 grad(E)=59.699 E(BOND)=238.987 E(ANGL)=387.709 | | E(IMPR)=81.858 E(VDW )=19.028 E(CDIH)=32.759 E(NOE )=18.499 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1599.150 E(kin)=791.153 temperature=986.682 | | Etotal =807.997 grad(E)=59.646 E(BOND)=223.268 E(ANGL)=388.980 | | E(IMPR)=103.738 E(VDW )=21.374 E(CDIH)=42.308 E(NOE )=28.328 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1594.326 E(kin)=780.452 temperature=973.337 | | Etotal =813.873 grad(E)=60.426 E(BOND)=245.820 E(ANGL)=367.798 | | E(IMPR)=100.262 E(VDW )=22.100 E(CDIH)=54.007 E(NOE )=23.888 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1623.050 E(kin)=793.585 temperature=989.716 | | Etotal =829.465 grad(E)=57.579 E(BOND)=213.930 E(ANGL)=412.736 | | E(IMPR)=101.957 E(VDW )=22.948 E(CDIH)=47.390 E(NOE )=30.504 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1621.665 E(kin)=840.336 temperature=1048.020 | | Etotal =781.329 grad(E)=58.094 E(BOND)=201.038 E(ANGL)=380.922 | | E(IMPR)=105.599 E(VDW )=23.163 E(CDIH)=43.280 E(NOE )=27.327 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1576.483 E(kin)=837.814 temperature=1044.875 | | Etotal =738.669 grad(E)=57.726 E(BOND)=198.862 E(ANGL)=385.110 | | E(IMPR)=73.019 E(VDW )=21.627 E(CDIH)=34.176 E(NOE )=25.875 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1594.774 E(kin)=823.653 temperature=1027.214 | | Etotal =771.121 grad(E)=58.575 E(BOND)=211.524 E(ANGL)=369.547 | | E(IMPR)=96.719 E(VDW )=19.495 E(CDIH)=40.773 E(NOE )=33.064 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1596.782 E(kin)=819.786 temperature=1022.392 | | Etotal =776.995 grad(E)=57.842 E(BOND)=218.738 E(ANGL)=382.567 | | E(IMPR)=101.797 E(VDW )=18.825 E(CDIH)=38.151 E(NOE )=16.917 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1560.741 E(kin)=760.720 temperature=948.728 | | Etotal =800.021 grad(E)=59.784 E(BOND)=267.290 E(ANGL)=377.489 | | E(IMPR)=77.728 E(VDW )=17.047 E(CDIH)=35.971 E(NOE )=24.497 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1584.118 E(kin)=802.369 temperature=1000.670 | | Etotal =781.749 grad(E)=56.579 E(BOND)=227.793 E(ANGL)=394.388 | | E(IMPR)=72.552 E(VDW )=18.698 E(CDIH)=43.427 E(NOE )=24.891 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1603.445 E(kin)=848.609 temperature=1058.338 | | Etotal =754.837 grad(E)=56.736 E(BOND)=210.149 E(ANGL)=358.191 | | E(IMPR)=85.357 E(VDW )=22.576 E(CDIH)=42.217 E(NOE )=36.347 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1615.526 E(kin)=793.589 temperature=989.720 | | Etotal =821.937 grad(E)=61.380 E(BOND)=260.674 E(ANGL)=378.271 | | E(IMPR)=98.421 E(VDW )=21.638 E(CDIH)=30.153 E(NOE )=32.780 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1616.446 E(kin)=807.026 temperature=1006.478 | | Etotal =809.420 grad(E)=59.491 E(BOND)=228.272 E(ANGL)=403.754 | | E(IMPR)=97.799 E(VDW )=20.645 E(CDIH)=37.790 E(NOE )=21.160 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1637.408 E(kin)=793.454 temperature=989.552 | | Etotal =843.954 grad(E)=61.073 E(BOND)=193.309 E(ANGL)=460.392 | | E(IMPR)=100.975 E(VDW )=19.971 E(CDIH)=41.638 E(NOE )=27.669 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1604.242 E(kin)=838.005 temperature=1045.113 | | Etotal =766.237 grad(E)=59.855 E(BOND)=224.057 E(ANGL)=358.975 | | E(IMPR)=89.155 E(VDW )=19.436 E(CDIH)=48.436 E(NOE )=26.179 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1615.012 E(kin)=825.052 temperature=1028.959 | | Etotal =789.960 grad(E)=61.032 E(BOND)=254.172 E(ANGL)=360.216 | | E(IMPR)=73.869 E(VDW )=20.439 E(CDIH)=53.488 E(NOE )=27.776 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1630.774 E(kin)=821.530 temperature=1024.567 | | Etotal =809.244 grad(E)=59.342 E(BOND)=239.963 E(ANGL)=384.601 | | E(IMPR)=80.579 E(VDW )=21.471 E(CDIH)=57.216 E(NOE )=25.414 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1650.122 E(kin)=769.480 temperature=959.653 | | Etotal =880.642 grad(E)=64.028 E(BOND)=283.183 E(ANGL)=389.403 | | E(IMPR)=103.424 E(VDW )=21.714 E(CDIH)=47.368 E(NOE )=35.550 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1605.736 E(kin)=786.312 temperature=980.645 | | Etotal =819.424 grad(E)=61.817 E(BOND)=256.307 E(ANGL)=407.690 | | E(IMPR)=64.752 E(VDW )=24.216 E(CDIH)=36.356 E(NOE )=30.104 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1630.012 E(kin)=796.714 temperature=993.617 | | Etotal =833.299 grad(E)=60.414 E(BOND)=242.969 E(ANGL)=392.232 | | E(IMPR)=95.152 E(VDW )=25.432 E(CDIH)=52.142 E(NOE )=25.372 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1603.794 E(kin)=820.630 temperature=1023.444 | | Etotal =783.164 grad(E)=58.102 E(BOND)=245.321 E(ANGL)=375.320 | | E(IMPR)=74.094 E(VDW )=23.171 E(CDIH)=44.985 E(NOE )=20.272 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1620.672 E(kin)=775.462 temperature=967.113 | | Etotal =845.211 grad(E)=65.262 E(BOND)=278.586 E(ANGL)=400.831 | | E(IMPR)=72.896 E(VDW )=23.129 E(CDIH)=45.564 E(NOE )=24.204 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1654.806 E(kin)=816.623 temperature=1018.447 | | Etotal =838.183 grad(E)=61.889 E(BOND)=239.825 E(ANGL)=390.692 | | E(IMPR)=83.973 E(VDW )=25.245 E(CDIH)=58.135 E(NOE )=40.312 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1624.160 E(kin)=797.509 temperature=994.609 | | Etotal =826.651 grad(E)=63.478 E(BOND)=255.050 E(ANGL)=402.176 | | E(IMPR)=81.086 E(VDW )=24.850 E(CDIH)=37.411 E(NOE )=26.078 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1601.138 E(kin)=816.017 temperature=1017.692 | | Etotal =785.121 grad(E)=60.729 E(BOND)=221.484 E(ANGL)=400.984 | | E(IMPR)=93.426 E(VDW )=23.186 E(CDIH)=29.238 E(NOE )=16.802 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1587.890 E(kin)=809.286 temperature=1009.297 | | Etotal =778.604 grad(E)=58.014 E(BOND)=261.645 E(ANGL)=354.765 | | E(IMPR)=81.097 E(VDW )=21.680 E(CDIH)=35.667 E(NOE )=23.749 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1641.107 E(kin)=774.460 temperature=965.864 | | Etotal =866.647 grad(E)=66.759 E(BOND)=279.295 E(ANGL)=428.489 | | E(IMPR)=73.008 E(VDW )=21.708 E(CDIH)=36.989 E(NOE )=27.157 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1608.113 E(kin)=830.967 temperature=1036.336 | | Etotal =777.146 grad(E)=60.457 E(BOND)=236.631 E(ANGL)=377.014 | | E(IMPR)=85.154 E(VDW )=25.222 E(CDIH)=38.026 E(NOE )=15.098 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1597.606 E(kin)=821.710 temperature=1024.792 | | Etotal =775.896 grad(E)=60.000 E(BOND)=222.724 E(ANGL)=388.167 | | E(IMPR)=74.493 E(VDW )=25.932 E(CDIH)=48.243 E(NOE )=16.338 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1614.170 E(kin)=811.017 temperature=1011.456 | | Etotal =803.153 grad(E)=60.800 E(BOND)=232.401 E(ANGL)=395.438 | | E(IMPR)=75.971 E(VDW )=27.430 E(CDIH)=49.660 E(NOE )=22.253 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1615.193 E(kin)=779.671 temperature=972.363 | | Etotal =835.522 grad(E)=63.927 E(BOND)=256.764 E(ANGL)=404.286 | | E(IMPR)=79.678 E(VDW )=28.785 E(CDIH)=53.184 E(NOE )=12.825 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1644.635 E(kin)=805.105 temperature=1004.082 | | Etotal =839.531 grad(E)=64.724 E(BOND)=273.203 E(ANGL)=375.578 | | E(IMPR)=85.215 E(VDW )=28.112 E(CDIH)=66.288 E(NOE )=11.134 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1662.922 E(kin)=825.401 temperature=1029.394 | | Etotal =837.521 grad(E)=64.361 E(BOND)=260.231 E(ANGL)=406.993 | | E(IMPR)=75.140 E(VDW )=29.742 E(CDIH)=50.990 E(NOE )=14.425 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1645.068 E(kin)=805.264 temperature=1004.281 | | Etotal =839.803 grad(E)=65.306 E(BOND)=249.427 E(ANGL)=414.239 | | E(IMPR)=85.029 E(VDW )=30.660 E(CDIH)=43.371 E(NOE )=17.077 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1644.262 E(kin)=836.062 temperature=1042.690 | | Etotal =808.200 grad(E)=62.486 E(BOND)=210.463 E(ANGL)=426.720 | | E(IMPR)=64.589 E(VDW )=31.776 E(CDIH)=47.866 E(NOE )=26.787 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1652.044 E(kin)=788.886 temperature=983.855 | | Etotal =863.157 grad(E)=63.444 E(BOND)=261.453 E(ANGL)=407.296 | | E(IMPR)=95.542 E(VDW )=32.245 E(CDIH)=48.111 E(NOE )=18.511 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1637.100 E(kin)=853.785 temperature=1064.794 | | Etotal =783.315 grad(E)=61.472 E(BOND)=215.578 E(ANGL)=398.600 | | E(IMPR)=88.496 E(VDW )=30.407 E(CDIH)=37.390 E(NOE )=12.843 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1621.811 E(kin)=776.326 temperature=968.191 | | Etotal =845.485 grad(E)=66.446 E(BOND)=286.802 E(ANGL)=402.997 | | E(IMPR)=72.882 E(VDW )=31.393 E(CDIH)=39.093 E(NOE )=12.318 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1594.830 E(kin)=799.713 temperature=997.357 | | Etotal =795.117 grad(E)=61.584 E(BOND)=229.516 E(ANGL)=390.987 | | E(IMPR)=84.269 E(VDW )=31.645 E(CDIH)=36.568 E(NOE )=22.133 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1618.399 E(kin)=789.512 temperature=984.636 | | Etotal =828.887 grad(E)=64.334 E(BOND)=253.958 E(ANGL)=408.696 | | E(IMPR)=65.952 E(VDW )=30.762 E(CDIH)=37.702 E(NOE )=31.817 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1611.922 E(kin)=807.820 temperature=1007.468 | | Etotal =804.102 grad(E)=63.555 E(BOND)=256.610 E(ANGL)=353.253 | | E(IMPR)=92.769 E(VDW )=29.622 E(CDIH)=38.151 E(NOE )=33.697 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1641.488 E(kin)=776.594 temperature=968.525 | | Etotal =864.894 grad(E)=64.167 E(BOND)=247.591 E(ANGL)=424.749 | | E(IMPR)=104.437 E(VDW )=25.889 E(CDIH)=38.266 E(NOE )=23.961 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1625.538 E(kin)=851.813 temperature=1062.334 | | Etotal =773.725 grad(E)=62.438 E(BOND)=247.646 E(ANGL)=355.966 | | E(IMPR)=79.929 E(VDW )=22.942 E(CDIH)=42.387 E(NOE )=24.855 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1592.308 E(kin)=827.182 temperature=1031.616 | | Etotal =765.125 grad(E)=61.290 E(BOND)=227.127 E(ANGL)=370.683 | | E(IMPR)=77.964 E(VDW )=19.600 E(CDIH)=35.597 E(NOE )=34.154 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1602.253 E(kin)=736.374 temperature=918.365 | | Etotal =865.879 grad(E)=65.045 E(BOND)=268.697 E(ANGL)=430.700 | | E(IMPR)=86.651 E(VDW )=16.759 E(CDIH)=33.804 E(NOE )=29.268 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1571.664 E(kin)=795.631 temperature=992.266 | | Etotal =776.034 grad(E)=64.277 E(BOND)=245.662 E(ANGL)=378.503 | | E(IMPR)=73.739 E(VDW )=16.530 E(CDIH)=27.756 E(NOE )=33.845 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1584.780 E(kin)=791.930 temperature=987.651 | | Etotal =792.850 grad(E)=63.052 E(BOND)=235.894 E(ANGL)=397.697 | | E(IMPR)=80.888 E(VDW )=15.458 E(CDIH)=33.584 E(NOE )=29.330 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1623.363 E(kin)=798.168 temperature=995.431 | | Etotal =825.195 grad(E)=65.096 E(BOND)=269.582 E(ANGL)=395.530 | | E(IMPR)=80.193 E(VDW )=13.935 E(CDIH)=49.315 E(NOE )=16.639 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1630.420 E(kin)=810.528 temperature=1010.846 | | Etotal =819.892 grad(E)=64.124 E(BOND)=247.954 E(ANGL)=387.518 | | E(IMPR)=99.393 E(VDW )=14.862 E(CDIH)=57.147 E(NOE )=13.017 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1606.313 E(kin)=829.923 temperature=1035.034 | | Etotal =776.390 grad(E)=64.111 E(BOND)=266.437 E(ANGL)=368.545 | | E(IMPR)=60.896 E(VDW )=15.700 E(CDIH)=47.528 E(NOE )=17.283 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1599.097 E(kin)=772.187 temperature=963.029 | | Etotal =826.910 grad(E)=65.857 E(BOND)=273.633 E(ANGL)=386.192 | | E(IMPR)=97.360 E(VDW )=17.224 E(CDIH)=35.369 E(NOE )=17.133 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1575.449 E(kin)=864.743 temperature=1078.460 | | Etotal =710.705 grad(E)=60.889 E(BOND)=217.192 E(ANGL)=353.620 | | E(IMPR)=78.036 E(VDW )=17.188 E(CDIH)=30.460 E(NOE )=14.209 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1589.851 E(kin)=819.989 temperature=1022.645 | | Etotal =769.862 grad(E)=65.129 E(BOND)=253.865 E(ANGL)=354.138 | | E(IMPR)=87.294 E(VDW )=19.055 E(CDIH)=38.017 E(NOE )=17.492 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1582.655 E(kin)=771.226 temperature=961.831 | | Etotal =811.428 grad(E)=65.028 E(BOND)=236.022 E(ANGL)=423.315 | | E(IMPR)=71.839 E(VDW )=21.584 E(CDIH)=44.720 E(NOE )=13.948 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1573.115 E(kin)=813.050 temperature=1013.991 | | Etotal =760.065 grad(E)=64.078 E(BOND)=269.338 E(ANGL)=338.330 | | E(IMPR)=74.583 E(VDW )=20.767 E(CDIH)=34.739 E(NOE )=22.308 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1584.718 E(kin)=804.806 temperature=1003.710 | | Etotal =779.912 grad(E)=65.196 E(BOND)=265.189 E(ANGL)=374.697 | | E(IMPR)=73.417 E(VDW )=20.296 E(CDIH)=33.685 E(NOE )=12.628 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1612.596 E(kin)=879.083 temperature=1096.344 | | Etotal =733.513 grad(E)=60.231 E(BOND)=233.948 E(ANGL)=337.800 | | E(IMPR)=85.010 E(VDW )=21.394 E(CDIH)=40.243 E(NOE )=15.117 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1608.193 E(kin)=791.557 temperature=987.186 | | Etotal =816.637 grad(E)=62.896 E(BOND)=271.248 E(ANGL)=373.914 | | E(IMPR)=81.025 E(VDW )=24.910 E(CDIH)=33.682 E(NOE )=31.857 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1637.747 E(kin)=744.609 temperature=928.636 | | Etotal =893.138 grad(E)=68.283 E(BOND)=303.088 E(ANGL)=397.963 | | E(IMPR)=87.226 E(VDW )=28.672 E(CDIH)=40.045 E(NOE )=36.143 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1616.028 E(kin)=846.450 temperature=1055.646 | | Etotal =769.578 grad(E)=61.264 E(BOND)=254.267 E(ANGL)=346.687 | | E(IMPR)=76.212 E(VDW )=28.655 E(CDIH)=35.461 E(NOE )=28.297 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1592.798 E(kin)=810.596 temperature=1010.930 | | Etotal =782.202 grad(E)=65.419 E(BOND)=293.868 E(ANGL)=337.526 | | E(IMPR)=59.240 E(VDW )=30.510 E(CDIH)=37.853 E(NOE )=23.205 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1596.453 E(kin)=799.161 temperature=996.670 | | Etotal =797.292 grad(E)=63.865 E(BOND)=261.987 E(ANGL)=370.193 | | E(IMPR)=74.113 E(VDW )=33.146 E(CDIH)=48.967 E(NOE )=8.886 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1619.005 E(kin)=803.429 temperature=1001.993 | | Etotal =815.575 grad(E)=65.266 E(BOND)=249.455 E(ANGL)=395.826 | | E(IMPR)=83.696 E(VDW )=34.298 E(CDIH)=47.521 E(NOE )=4.780 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1624.014 E(kin)=804.066 temperature=1002.787 | | Etotal =819.948 grad(E)=64.438 E(BOND)=278.866 E(ANGL)=375.571 | | E(IMPR)=76.794 E(VDW )=31.530 E(CDIH)=49.202 E(NOE )=7.984 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1608.001 E(kin)=827.678 temperature=1032.234 | | Etotal =780.324 grad(E)=63.243 E(BOND)=252.346 E(ANGL)=369.687 | | E(IMPR)=71.161 E(VDW )=30.849 E(CDIH)=41.420 E(NOE )=14.861 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1606.461 E(kin)=812.653 temperature=1013.496 | | Etotal =793.807 grad(E)=65.131 E(BOND)=257.487 E(ANGL)=389.786 | | E(IMPR)=68.596 E(VDW )=28.745 E(CDIH)=39.580 E(NOE )=9.613 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1610.100 E(kin)=861.578 temperature=1074.513 | | Etotal =748.522 grad(E)=62.094 E(BOND)=228.007 E(ANGL)=367.939 | | E(IMPR)=74.461 E(VDW )=27.904 E(CDIH)=35.063 E(NOE )=15.148 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1594.373 E(kin)=837.076 temperature=1043.955 | | Etotal =757.297 grad(E)=61.696 E(BOND)=229.624 E(ANGL)=360.557 | | E(IMPR)=86.359 E(VDW )=28.288 E(CDIH)=38.364 E(NOE )=14.106 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1608.650 E(kin)=772.191 temperature=963.034 | | Etotal =836.459 grad(E)=65.441 E(BOND)=291.117 E(ANGL)=381.752 | | E(IMPR)=69.345 E(VDW )=26.541 E(CDIH)=41.965 E(NOE )=25.738 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1588.573 E(kin)=814.848 temperature=1016.234 | | Etotal =773.725 grad(E)=66.211 E(BOND)=244.666 E(ANGL)=378.435 | | E(IMPR)=78.206 E(VDW )=27.651 E(CDIH)=33.571 E(NOE )=11.197 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1591.766 E(kin)=773.394 temperature=964.534 | | Etotal =818.372 grad(E)=67.184 E(BOND)=269.293 E(ANGL)=399.574 | | E(IMPR)=85.095 E(VDW )=27.632 E(CDIH)=29.069 E(NOE )=7.709 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1614.927 E(kin)=836.795 temperature=1043.604 | | Etotal =778.132 grad(E)=66.822 E(BOND)=265.286 E(ANGL)=364.086 | | E(IMPR)=67.261 E(VDW )=24.121 E(CDIH)=35.752 E(NOE )=21.627 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1633.844 E(kin)=800.576 temperature=998.434 | | Etotal =833.267 grad(E)=67.556 E(BOND)=280.510 E(ANGL)=373.548 | | E(IMPR)=92.712 E(VDW )=23.566 E(CDIH)=34.340 E(NOE )=28.592 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1601.195 E(kin)=828.012 temperature=1032.651 | | Etotal =773.183 grad(E)=64.745 E(BOND)=256.378 E(ANGL)=362.552 | | E(IMPR)=70.219 E(VDW )=23.905 E(CDIH)=41.098 E(NOE )=19.032 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1596.501 E(kin)=800.413 temperature=998.230 | | Etotal =796.088 grad(E)=66.218 E(BOND)=264.839 E(ANGL)=360.901 | | E(IMPR)=86.907 E(VDW )=23.036 E(CDIH)=33.751 E(NOE )=26.654 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1591.694 E(kin)=791.490 temperature=987.103 | | Etotal =800.204 grad(E)=66.103 E(BOND)=296.554 E(ANGL)=351.438 | | E(IMPR)=69.869 E(VDW )=24.020 E(CDIH)=37.077 E(NOE )=21.246 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1607.092 E(kin)=805.379 temperature=1004.424 | | Etotal =801.713 grad(E)=65.125 E(BOND)=268.577 E(ANGL)=391.980 | | E(IMPR)=70.266 E(VDW )=24.123 E(CDIH)=37.878 E(NOE )=8.889 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1593.750 E(kin)=847.643 temperature=1057.133 | | Etotal =746.108 grad(E)=61.980 E(BOND)=227.075 E(ANGL)=362.576 | | E(IMPR)=84.369 E(VDW )=24.718 E(CDIH)=28.929 E(NOE )=18.440 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1580.839 E(kin)=810.582 temperature=1010.913 | | Etotal =770.257 grad(E)=62.138 E(BOND)=261.707 E(ANGL)=353.806 | | E(IMPR)=80.465 E(VDW )=25.469 E(CDIH)=34.990 E(NOE )=13.821 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1594.451 E(kin)=818.454 temperature=1020.731 | | Etotal =775.996 grad(E)=62.423 E(BOND)=243.591 E(ANGL)=387.527 | | E(IMPR)=63.930 E(VDW )=26.262 E(CDIH)=40.358 E(NOE )=14.329 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1593.886 E(kin)=815.656 temperature=1017.242 | | Etotal =778.230 grad(E)=63.723 E(BOND)=241.967 E(ANGL)=372.190 | | E(IMPR)=87.416 E(VDW )=27.410 E(CDIH)=38.871 E(NOE )=10.376 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1614.941 E(kin)=784.722 temperature=978.662 | | Etotal =830.219 grad(E)=68.180 E(BOND)=305.220 E(ANGL)=377.364 | | E(IMPR)=67.888 E(VDW )=29.454 E(CDIH)=38.569 E(NOE )=11.725 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1580.370 E(kin)=830.526 temperature=1035.786 | | Etotal =749.844 grad(E)=61.879 E(BOND)=253.641 E(ANGL)=347.736 | | E(IMPR)=64.809 E(VDW )=27.003 E(CDIH)=44.429 E(NOE )=12.227 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1587.988 E(kin)=776.748 temperature=968.717 | | Etotal =811.241 grad(E)=66.409 E(BOND)=244.024 E(ANGL)=412.921 | | E(IMPR)=77.455 E(VDW )=26.697 E(CDIH)=43.413 E(NOE )=6.731 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1605.424 E(kin)=794.360 temperature=990.682 | | Etotal =811.064 grad(E)=65.105 E(BOND)=273.838 E(ANGL)=372.932 | | E(IMPR)=85.793 E(VDW )=25.807 E(CDIH)=30.010 E(NOE )=22.684 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1610.073 E(kin)=791.252 temperature=986.806 | | Etotal =818.821 grad(E)=67.853 E(BOND)=264.796 E(ANGL)=371.897 | | E(IMPR)=102.383 E(VDW )=23.263 E(CDIH)=37.013 E(NOE )=19.469 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1613.748 E(kin)=845.182 temperature=1054.065 | | Etotal =768.566 grad(E)=65.159 E(BOND)=245.128 E(ANGL)=402.847 | | E(IMPR)=47.940 E(VDW )=24.337 E(CDIH)=34.691 E(NOE )=13.623 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1617.671 E(kin)=787.416 temperature=982.022 | | Etotal =830.255 grad(E)=66.366 E(BOND)=263.866 E(ANGL)=396.946 | | E(IMPR)=91.196 E(VDW )=23.497 E(CDIH)=33.554 E(NOE )=21.196 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1620.052 E(kin)=787.448 temperature=982.061 | | Etotal =832.604 grad(E)=67.225 E(BOND)=288.761 E(ANGL)=397.731 | | E(IMPR)=61.462 E(VDW )=24.665 E(CDIH)=41.019 E(NOE )=18.966 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1631.287 E(kin)=830.354 temperature=1035.571 | | Etotal =800.933 grad(E)=63.571 E(BOND)=258.427 E(ANGL)=371.542 | | E(IMPR)=84.929 E(VDW )=23.456 E(CDIH)=54.691 E(NOE )=7.887 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1618.774 E(kin)=803.748 temperature=1002.390 | | Etotal =815.026 grad(E)=65.080 E(BOND)=279.624 E(ANGL)=390.200 | | E(IMPR)=70.028 E(VDW )=23.264 E(CDIH)=41.875 E(NOE )=10.035 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1581.883 E(kin)=803.986 temperature=1002.687 | | Etotal =777.896 grad(E)=62.621 E(BOND)=269.244 E(ANGL)=356.407 | | E(IMPR)=86.749 E(VDW )=22.031 E(CDIH)=27.880 E(NOE )=15.585 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1587.011 E(kin)=838.571 temperature=1045.819 | | Etotal =748.440 grad(E)=63.784 E(BOND)=241.432 E(ANGL)=345.817 | | E(IMPR)=79.663 E(VDW )=20.859 E(CDIH)=32.280 E(NOE )=28.390 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1581.325 E(kin)=810.039 temperature=1010.235 | | Etotal =771.287 grad(E)=63.208 E(BOND)=244.400 E(ANGL)=387.482 | | E(IMPR)=69.521 E(VDW )=18.855 E(CDIH)=33.700 E(NOE )=17.329 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1600.608 E(kin)=788.137 temperature=982.920 | | Etotal =812.472 grad(E)=67.772 E(BOND)=307.366 E(ANGL)=349.672 | | E(IMPR)=87.535 E(VDW )=19.840 E(CDIH)=30.752 E(NOE )=17.308 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1603.424 E(kin)=837.486 temperature=1044.466 | | Etotal =765.938 grad(E)=63.685 E(BOND)=234.717 E(ANGL)=371.149 | | E(IMPR)=92.786 E(VDW )=18.654 E(CDIH)=27.563 E(NOE )=21.068 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1607.276 E(kin)=791.180 temperature=986.716 | | Etotal =816.096 grad(E)=65.260 E(BOND)=285.875 E(ANGL)=378.594 | | E(IMPR)=87.176 E(VDW )=18.912 E(CDIH)=23.203 E(NOE )=22.337 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1616.544 E(kin)=808.075 temperature=1007.787 | | Etotal =808.469 grad(E)=65.063 E(BOND)=253.321 E(ANGL)=394.995 | | E(IMPR)=85.379 E(VDW )=20.708 E(CDIH)=28.738 E(NOE )=25.326 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1623.706 E(kin)=773.154 temperature=964.235 | | Etotal =850.552 grad(E)=67.239 E(BOND)=317.844 E(ANGL)=376.724 | | E(IMPR)=86.096 E(VDW )=20.426 E(CDIH)=24.453 E(NOE )=25.009 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1599.801 E(kin)=816.049 temperature=1017.732 | | Etotal =783.752 grad(E)=65.801 E(BOND)=277.047 E(ANGL)=355.518 | | E(IMPR)=84.875 E(VDW )=18.905 E(CDIH)=28.041 E(NOE )=19.367 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1594.678 E(kin)=773.139 temperature=964.216 | | Etotal =821.539 grad(E)=66.365 E(BOND)=280.002 E(ANGL)=360.831 | | E(IMPR)=104.873 E(VDW )=19.310 E(CDIH)=35.053 E(NOE )=21.470 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1602.074 E(kin)=790.858 temperature=986.314 | | Etotal =811.216 grad(E)=65.901 E(BOND)=258.317 E(ANGL)=392.294 | | E(IMPR)=90.492 E(VDW )=19.004 E(CDIH)=30.098 E(NOE )=21.010 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1580.085 E(kin)=772.262 temperature=963.122 | | Etotal =807.823 grad(E)=65.823 E(BOND)=250.256 E(ANGL)=385.344 | | E(IMPR)=100.408 E(VDW )=17.299 E(CDIH)=37.401 E(NOE )=17.116 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1577.992 E(kin)=814.216 temperature=1015.446 | | Etotal =763.775 grad(E)=63.055 E(BOND)=244.832 E(ANGL)=360.024 | | E(IMPR)=92.075 E(VDW )=15.879 E(CDIH)=34.111 E(NOE )=16.855 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1579.840 E(kin)=793.447 temperature=989.544 | | Etotal =786.392 grad(E)=67.410 E(BOND)=270.869 E(ANGL)=385.407 | | E(IMPR)=73.359 E(VDW )=15.701 E(CDIH)=28.437 E(NOE )=12.619 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1616.856 E(kin)=821.540 temperature=1024.579 | | Etotal =795.316 grad(E)=63.641 E(BOND)=258.446 E(ANGL)=384.231 | | E(IMPR)=89.656 E(VDW )=16.522 E(CDIH)=31.872 E(NOE )=14.589 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1593.034 E(kin)=810.828 temperature=1011.220 | | Etotal =782.206 grad(E)=66.302 E(BOND)=271.926 E(ANGL)=343.957 | | E(IMPR)=79.296 E(VDW )=14.875 E(CDIH)=45.536 E(NOE )=26.617 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1610.799 E(kin)=779.942 temperature=972.701 | | Etotal =830.856 grad(E)=65.471 E(BOND)=279.008 E(ANGL)=380.782 | | E(IMPR)=92.246 E(VDW )=16.168 E(CDIH)=45.533 E(NOE )=17.120 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1606.121 E(kin)=827.327 temperature=1031.797 | | Etotal =778.794 grad(E)=65.033 E(BOND)=274.436 E(ANGL)=359.237 | | E(IMPR)=85.989 E(VDW )=15.331 E(CDIH)=34.041 E(NOE )=9.760 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1593.623 E(kin)=825.474 temperature=1029.485 | | Etotal =768.149 grad(E)=65.031 E(BOND)=241.067 E(ANGL)=371.924 | | E(IMPR)=91.634 E(VDW )=14.296 E(CDIH)=33.585 E(NOE )=15.643 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1589.299 E(kin)=767.686 temperature=957.416 | | Etotal =821.613 grad(E)=67.954 E(BOND)=283.496 E(ANGL)=381.411 | | E(IMPR)=73.708 E(VDW )=14.548 E(CDIH)=44.698 E(NOE )=23.753 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1600.304 E(kin)=795.047 temperature=991.539 | | Etotal =805.257 grad(E)=64.776 E(BOND)=280.526 E(ANGL)=371.499 | | E(IMPR)=79.928 E(VDW )=19.168 E(CDIH)=47.155 E(NOE )=6.982 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1614.554 E(kin)=811.237 temperature=1011.730 | | Etotal =803.316 grad(E)=65.458 E(BOND)=294.965 E(ANGL)=360.054 | | E(IMPR)=65.213 E(VDW )=22.298 E(CDIH)=46.231 E(NOE )=14.555 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1631.380 E(kin)=818.138 temperature=1020.336 | | Etotal =813.242 grad(E)=64.816 E(BOND)=281.087 E(ANGL)=372.836 | | E(IMPR)=70.902 E(VDW )=23.890 E(CDIH)=44.443 E(NOE )=20.085 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1612.284 E(kin)=820.796 temperature=1023.652 | | Etotal =791.487 grad(E)=67.424 E(BOND)=241.725 E(ANGL)=381.445 | | E(IMPR)=88.570 E(VDW )=24.382 E(CDIH)=38.123 E(NOE )=17.242 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1600.841 E(kin)=768.115 temperature=957.951 | | Etotal =832.726 grad(E)=66.858 E(BOND)=276.598 E(ANGL)=411.762 | | E(IMPR)=68.818 E(VDW )=22.626 E(CDIH)=38.766 E(NOE )=14.155 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1600.801 E(kin)=794.013 temperature=990.250 | | Etotal =806.788 grad(E)=65.559 E(BOND)=261.296 E(ANGL)=387.015 | | E(IMPR)=87.428 E(VDW )=21.660 E(CDIH)=31.747 E(NOE )=17.641 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1617.751 E(kin)=820.892 temperature=1023.772 | | Etotal =796.858 grad(E)=66.115 E(BOND)=282.949 E(ANGL)=367.350 | | E(IMPR)=74.189 E(VDW )=22.010 E(CDIH)=39.094 E(NOE )=11.265 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1598.476 E(kin)=801.111 temperature=999.102 | | Etotal =797.364 grad(E)=67.280 E(BOND)=295.164 E(ANGL)=374.896 | | E(IMPR)=61.467 E(VDW )=20.784 E(CDIH)=33.487 E(NOE )=11.567 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1590.590 E(kin)=804.627 temperature=1003.486 | | Etotal =785.964 grad(E)=64.875 E(BOND)=249.142 E(ANGL)=388.071 | | E(IMPR)=79.449 E(VDW )=18.343 E(CDIH)=31.087 E(NOE )=19.871 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1605.475 E(kin)=843.454 temperature=1051.909 | | Etotal =762.021 grad(E)=65.042 E(BOND)=269.890 E(ANGL)=358.410 | | E(IMPR)=71.558 E(VDW )=16.298 E(CDIH)=29.970 E(NOE )=15.895 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1599.761 E(kin)=814.286 temperature=1015.532 | | Etotal =785.475 grad(E)=63.722 E(BOND)=257.829 E(ANGL)=378.940 | | E(IMPR)=82.762 E(VDW )=15.901 E(CDIH)=29.762 E(NOE )=20.280 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1595.203 E(kin)=788.347 temperature=983.183 | | Etotal =806.856 grad(E)=67.789 E(BOND)=268.863 E(ANGL)=383.709 | | E(IMPR)=90.606 E(VDW )=14.962 E(CDIH)=31.495 E(NOE )=17.221 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1620.175 E(kin)=802.648 temperature=1001.018 | | Etotal =817.527 grad(E)=66.276 E(BOND)=278.903 E(ANGL)=384.767 | | E(IMPR)=96.026 E(VDW )=14.859 E(CDIH)=28.497 E(NOE )=14.476 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1606.209 E(kin)=779.645 temperature=972.330 | | Etotal =826.564 grad(E)=67.408 E(BOND)=288.008 E(ANGL)=375.022 | | E(IMPR)=91.821 E(VDW )=14.373 E(CDIH)=36.801 E(NOE )=20.540 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1609.310 E(kin)=797.512 temperature=994.612 | | Etotal =811.798 grad(E)=62.162 E(BOND)=262.621 E(ANGL)=389.751 | | E(IMPR)=76.706 E(VDW )=15.059 E(CDIH)=50.018 E(NOE )=17.644 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1633.999 E(kin)=789.859 temperature=985.068 | | Etotal =844.140 grad(E)=64.964 E(BOND)=275.918 E(ANGL)=400.068 | | E(IMPR)=90.975 E(VDW )=14.283 E(CDIH)=45.189 E(NOE )=17.708 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1602.871 E(kin)=784.729 temperature=978.670 | | Etotal =818.142 grad(E)=66.275 E(BOND)=286.201 E(ANGL)=381.120 | | E(IMPR)=85.284 E(VDW )=13.967 E(CDIH)=29.792 E(NOE )=21.778 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1595.823 E(kin)=802.900 temperature=1001.333 | | Etotal =792.922 grad(E)=64.795 E(BOND)=247.069 E(ANGL)=410.922 | | E(IMPR)=77.863 E(VDW )=14.645 E(CDIH)=20.955 E(NOE )=21.469 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1611.354 E(kin)=793.022 temperature=989.014 | | Etotal =818.332 grad(E)=65.771 E(BOND)=264.095 E(ANGL)=406.578 | | E(IMPR)=87.601 E(VDW )=15.695 E(CDIH)=21.744 E(NOE )=22.619 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1630.583 E(kin)=770.165 temperature=960.507 | | Etotal =860.418 grad(E)=67.550 E(BOND)=288.346 E(ANGL)=430.169 | | E(IMPR)=84.066 E(VDW )=17.055 E(CDIH)=21.753 E(NOE )=19.029 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1602.421 E(kin)=800.017 temperature=997.737 | | Etotal =802.404 grad(E)=64.374 E(BOND)=255.864 E(ANGL)=410.242 | | E(IMPR)=80.347 E(VDW )=15.538 E(CDIH)=23.120 E(NOE )=17.294 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1581.557 E(kin)=806.933 temperature=1006.362 | | Etotal =774.624 grad(E)=62.801 E(BOND)=253.835 E(ANGL)=378.167 | | E(IMPR)=77.545 E(VDW )=15.218 E(CDIH)=28.507 E(NOE )=21.352 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1605.778 E(kin)=802.784 temperature=1001.188 | | Etotal =802.994 grad(E)=65.529 E(BOND)=272.582 E(ANGL)=398.262 | | E(IMPR)=62.194 E(VDW )=15.284 E(CDIH)=30.776 E(NOE )=23.896 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1616.236 E(kin)=787.836 temperature=982.545 | | Etotal =828.400 grad(E)=66.097 E(BOND)=302.645 E(ANGL)=368.517 | | E(IMPR)=85.940 E(VDW )=15.241 E(CDIH)=36.517 E(NOE )=19.539 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1569.098 E(kin)=780.432 temperature=973.311 | | Etotal =788.667 grad(E)=65.213 E(BOND)=278.694 E(ANGL)=373.045 | | E(IMPR)=72.200 E(VDW )=14.933 E(CDIH)=27.412 E(NOE )=22.383 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1579.824 E(kin)=817.944 temperature=1020.095 | | Etotal =761.880 grad(E)=63.549 E(BOND)=285.274 E(ANGL)=348.471 | | E(IMPR)=67.259 E(VDW )=13.435 E(CDIH)=27.615 E(NOE )=19.825 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1594.817 E(kin)=802.724 temperature=1001.113 | | Etotal =792.093 grad(E)=63.330 E(BOND)=275.848 E(ANGL)=378.114 | | E(IMPR)=81.025 E(VDW )=14.316 E(CDIH)=26.031 E(NOE )=16.758 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1602.884 E(kin)=811.838 temperature=1012.480 | | Etotal =791.046 grad(E)=63.177 E(BOND)=275.943 E(ANGL)=383.557 | | E(IMPR)=79.437 E(VDW )=14.156 E(CDIH)=24.577 E(NOE )=13.377 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1606.960 E(kin)=808.572 temperature=1008.406 | | Etotal =798.388 grad(E)=64.282 E(BOND)=277.575 E(ANGL)=382.753 | | E(IMPR)=75.330 E(VDW )=13.978 E(CDIH)=24.021 E(NOE )=24.730 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1613.136 E(kin)=824.763 temperature=1028.599 | | Etotal =788.373 grad(E)=62.495 E(BOND)=241.767 E(ANGL)=396.053 | | E(IMPR)=86.126 E(VDW )=13.606 E(CDIH)=32.734 E(NOE )=18.087 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1598.261 E(kin)=779.771 temperature=972.487 | | Etotal =818.490 grad(E)=64.465 E(BOND)=275.190 E(ANGL)=383.203 | | E(IMPR)=94.199 E(VDW )=14.295 E(CDIH)=42.207 E(NOE )=9.396 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1619.927 E(kin)=845.444 temperature=1054.391 | | Etotal =774.483 grad(E)=61.349 E(BOND)=240.952 E(ANGL)=393.305 | | E(IMPR)=69.106 E(VDW )=14.980 E(CDIH)=34.712 E(NOE )=21.428 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1598.329 E(kin)=805.204 temperature=1004.205 | | Etotal =793.126 grad(E)=65.010 E(BOND)=255.647 E(ANGL)=399.772 | | E(IMPR)=74.310 E(VDW )=15.931 E(CDIH)=34.329 E(NOE )=13.137 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1608.102 E(kin)=816.625 temperature=1018.449 | | Etotal =791.478 grad(E)=62.946 E(BOND)=245.099 E(ANGL)=379.223 | | E(IMPR)=97.872 E(VDW )=16.798 E(CDIH)=29.483 E(NOE )=23.003 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1613.044 E(kin)=820.665 temperature=1023.488 | | Etotal =792.379 grad(E)=64.671 E(BOND)=257.256 E(ANGL)=379.972 | | E(IMPR)=101.396 E(VDW )=15.974 E(CDIH)=25.604 E(NOE )=12.177 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1608.975 E(kin)=779.493 temperature=972.141 | | Etotal =829.482 grad(E)=66.236 E(BOND)=283.391 E(ANGL)=383.404 | | E(IMPR)=103.605 E(VDW )=14.043 E(CDIH)=26.582 E(NOE )=18.456 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1627.892 E(kin)=774.640 temperature=966.089 | | Etotal =853.251 grad(E)=64.707 E(BOND)=274.826 E(ANGL)=412.395 | | E(IMPR)=94.097 E(VDW )=14.585 E(CDIH)=34.739 E(NOE )=22.609 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1625.421 E(kin)=833.896 temperature=1039.989 | | Etotal =791.525 grad(E)=63.197 E(BOND)=260.825 E(ANGL)=387.986 | | E(IMPR)=80.699 E(VDW )=14.015 E(CDIH)=29.964 E(NOE )=18.036 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1608.123 E(kin)=835.921 temperature=1042.514 | | Etotal =772.202 grad(E)=66.246 E(BOND)=265.735 E(ANGL)=356.988 | | E(IMPR)=76.568 E(VDW )=15.960 E(CDIH)=31.407 E(NOE )=25.544 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1593.487 E(kin)=831.275 temperature=1036.721 | | Etotal =762.211 grad(E)=62.828 E(BOND)=262.226 E(ANGL)=349.716 | | E(IMPR)=77.174 E(VDW )=15.597 E(CDIH)=37.864 E(NOE )=19.635 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1598.674 E(kin)=802.666 temperature=1001.040 | | Etotal =796.009 grad(E)=62.107 E(BOND)=246.461 E(ANGL)=386.444 | | E(IMPR)=87.781 E(VDW )=15.685 E(CDIH)=45.046 E(NOE )=14.592 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1594.018 E(kin)=817.720 temperature=1019.815 | | Etotal =776.298 grad(E)=60.509 E(BOND)=253.202 E(ANGL)=368.137 | | E(IMPR)=87.440 E(VDW )=15.918 E(CDIH)=36.266 E(NOE )=15.336 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1594.586 E(kin)=801.846 temperature=1000.018 | | Etotal =792.740 grad(E)=65.113 E(BOND)=264.287 E(ANGL)=371.920 | | E(IMPR)=69.090 E(VDW )=13.164 E(CDIH)=50.448 E(NOE )=23.831 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1616.258 E(kin)=805.634 temperature=1004.742 | | Etotal =810.625 grad(E)=62.846 E(BOND)=253.356 E(ANGL)=398.117 | | E(IMPR)=84.770 E(VDW )=13.297 E(CDIH)=42.266 E(NOE )=18.819 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1598.675 E(kin)=818.095 temperature=1020.283 | | Etotal =780.580 grad(E)=62.010 E(BOND)=252.285 E(ANGL)=386.965 | | E(IMPR)=81.533 E(VDW )=14.151 E(CDIH)=37.527 E(NOE )=8.118 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1613.578 E(kin)=740.874 temperature=923.977 | | Etotal =872.705 grad(E)=64.086 E(BOND)=301.077 E(ANGL)=402.806 | | E(IMPR)=85.996 E(VDW )=14.836 E(CDIH)=42.562 E(NOE )=25.427 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1597.839 E(kin)=815.512 temperature=1017.062 | | Etotal =782.326 grad(E)=59.797 E(BOND)=221.082 E(ANGL)=407.793 | | E(IMPR)=74.023 E(VDW )=15.620 E(CDIH)=42.247 E(NOE )=21.561 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1625.903 E(kin)=850.431 temperature=1060.611 | | Etotal =775.472 grad(E)=61.217 E(BOND)=262.505 E(ANGL)=373.322 | | E(IMPR)=72.106 E(VDW )=17.083 E(CDIH)=34.282 E(NOE )=16.174 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1641.950 E(kin)=784.577 temperature=978.481 | | Etotal =857.373 grad(E)=63.753 E(BOND)=261.991 E(ANGL)=449.853 | | E(IMPR)=82.622 E(VDW )=16.733 E(CDIH)=37.363 E(NOE )=8.812 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1614.706 E(kin)=821.897 temperature=1025.024 | | Etotal =792.810 grad(E)=61.620 E(BOND)=245.337 E(ANGL)=399.442 | | E(IMPR)=81.604 E(VDW )=16.972 E(CDIH)=32.351 E(NOE )=17.104 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1625.945 E(kin)=833.586 temperature=1039.603 | | Etotal =792.358 grad(E)=65.416 E(BOND)=258.260 E(ANGL)=368.385 | | E(IMPR)=88.142 E(VDW )=18.056 E(CDIH)=41.660 E(NOE )=17.857 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1645.304 E(kin)=805.631 temperature=1004.738 | | Etotal =839.674 grad(E)=63.783 E(BOND)=259.504 E(ANGL)=419.461 | | E(IMPR)=73.059 E(VDW )=17.730 E(CDIH)=48.745 E(NOE )=21.174 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1613.926 E(kin)=787.693 temperature=982.368 | | Etotal =826.232 grad(E)=64.314 E(BOND)=281.565 E(ANGL)=384.061 | | E(IMPR)=83.286 E(VDW )=18.485 E(CDIH)=38.200 E(NOE )=20.635 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1631.194 E(kin)=809.493 temperature=1009.555 | | Etotal =821.701 grad(E)=64.341 E(BOND)=266.335 E(ANGL)=411.315 | | E(IMPR)=71.058 E(VDW )=19.568 E(CDIH)=37.119 E(NOE )=16.307 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1623.098 E(kin)=804.912 temperature=1003.842 | | Etotal =818.185 grad(E)=64.341 E(BOND)=244.480 E(ANGL)=422.154 | | E(IMPR)=76.861 E(VDW )=18.850 E(CDIH)=42.348 E(NOE )=13.492 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1621.800 E(kin)=807.813 temperature=1007.460 | | Etotal =813.987 grad(E)=62.980 E(BOND)=266.650 E(ANGL)=346.792 | | E(IMPR)=117.032 E(VDW )=18.902 E(CDIH)=44.331 E(NOE )=20.279 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1608.679 E(kin)=805.305 temperature=1004.332 | | Etotal =803.374 grad(E)=64.762 E(BOND)=249.201 E(ANGL)=415.029 | | E(IMPR)=62.275 E(VDW )=20.125 E(CDIH)=36.344 E(NOE )=20.400 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1597.192 E(kin)=803.485 temperature=1002.062 | | Etotal =793.708 grad(E)=63.058 E(BOND)=257.868 E(ANGL)=378.778 | | E(IMPR)=77.048 E(VDW )=19.044 E(CDIH)=43.454 E(NOE )=17.514 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1614.351 E(kin)=815.173 temperature=1016.638 | | Etotal =799.178 grad(E)=63.401 E(BOND)=245.570 E(ANGL)=396.180 | | E(IMPR)=78.444 E(VDW )=19.705 E(CDIH)=48.053 E(NOE )=11.226 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1623.348 E(kin)=768.022 temperature=957.835 | | Etotal =855.326 grad(E)=66.101 E(BOND)=260.891 E(ANGL)=429.182 | | E(IMPR)=67.350 E(VDW )=19.946 E(CDIH)=52.373 E(NOE )=25.584 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1643.076 E(kin)=794.965 temperature=991.436 | | Etotal =848.111 grad(E)=65.120 E(BOND)=239.890 E(ANGL)=372.543 | | E(IMPR)=118.806 E(VDW )=18.235 E(CDIH)=70.060 E(NOE )=28.577 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1641.957 E(kin)=828.211 temperature=1032.899 | | Etotal =813.746 grad(E)=67.286 E(BOND)=273.018 E(ANGL)=350.488 | | E(IMPR)=88.572 E(VDW )=19.433 E(CDIH)=63.386 E(NOE )=18.849 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1675.657 E(kin)=751.581 temperature=937.330 | | Etotal =924.076 grad(E)=68.053 E(BOND)=286.262 E(ANGL)=464.214 | | E(IMPR)=95.207 E(VDW )=20.855 E(CDIH)=41.301 E(NOE )=16.238 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1659.733 E(kin)=802.525 temperature=1000.865 | | Etotal =857.208 grad(E)=65.956 E(BOND)=283.974 E(ANGL)=382.975 | | E(IMPR)=103.384 E(VDW )=23.120 E(CDIH)=42.538 E(NOE )=21.217 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1628.452 E(kin)=807.502 temperature=1007.072 | | Etotal =820.950 grad(E)=65.856 E(BOND)=260.378 E(ANGL)=396.107 | | E(IMPR)=78.610 E(VDW )=22.897 E(CDIH)=43.811 E(NOE )=19.147 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1619.399 E(kin)=829.654 temperature=1034.698 | | Etotal =789.746 grad(E)=66.412 E(BOND)=278.270 E(ANGL)=358.092 | | E(IMPR)=83.565 E(VDW )=20.844 E(CDIH)=34.341 E(NOE )=14.633 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1600.480 E(kin)=797.095 temperature=994.093 | | Etotal =803.385 grad(E)=66.858 E(BOND)=295.527 E(ANGL)=357.443 | | E(IMPR)=76.223 E(VDW )=19.820 E(CDIH)=30.697 E(NOE )=23.675 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1606.638 E(kin)=738.523 temperature=921.045 | | Etotal =868.116 grad(E)=68.974 E(BOND)=261.742 E(ANGL)=445.572 | | E(IMPR)=89.511 E(VDW )=21.108 E(CDIH)=32.508 E(NOE )=17.675 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1628.249 E(kin)=805.798 temperature=1004.947 | | Etotal =822.451 grad(E)=64.286 E(BOND)=256.337 E(ANGL)=394.041 | | E(IMPR)=94.132 E(VDW )=21.811 E(CDIH)=35.153 E(NOE )=20.976 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1630.368 E(kin)=794.505 temperature=990.862 | | Etotal =835.863 grad(E)=66.512 E(BOND)=258.777 E(ANGL)=409.422 | | E(IMPR)=80.596 E(VDW )=20.809 E(CDIH)=32.367 E(NOE )=33.893 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1606.388 E(kin)=807.856 temperature=1007.513 | | Etotal =798.533 grad(E)=63.402 E(BOND)=256.286 E(ANGL)=382.265 | | E(IMPR)=74.773 E(VDW )=21.033 E(CDIH)=43.412 E(NOE )=20.765 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1640.787 E(kin)=809.565 temperature=1009.644 | | Etotal =831.222 grad(E)=63.657 E(BOND)=265.601 E(ANGL)=386.971 | | E(IMPR)=92.807 E(VDW )=20.495 E(CDIH)=49.263 E(NOE )=16.085 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1616.821 E(kin)=834.611 temperature=1040.881 | | Etotal =782.210 grad(E)=62.502 E(BOND)=251.785 E(ANGL)=361.532 | | E(IMPR)=92.201 E(VDW )=21.449 E(CDIH)=42.698 E(NOE )=12.544 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1635.684 E(kin)=757.137 temperature=944.260 | | Etotal =878.547 grad(E)=66.517 E(BOND)=294.285 E(ANGL)=404.871 | | E(IMPR)=97.495 E(VDW )=25.905 E(CDIH)=37.230 E(NOE )=18.760 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1660.716 E(kin)=837.676 temperature=1044.703 | | Etotal =823.040 grad(E)=63.350 E(BOND)=270.967 E(ANGL)=379.183 | | E(IMPR)=81.971 E(VDW )=29.856 E(CDIH)=42.333 E(NOE )=18.731 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1635.277 E(kin)=835.402 temperature=1041.867 | | Etotal =799.875 grad(E)=63.380 E(BOND)=275.392 E(ANGL)=354.991 | | E(IMPR)=86.926 E(VDW )=32.800 E(CDIH)=38.950 E(NOE )=10.816 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1600.537 E(kin)=792.616 temperature=988.506 | | Etotal =807.921 grad(E)=64.383 E(BOND)=265.825 E(ANGL)=374.505 | | E(IMPR)=79.330 E(VDW )=33.874 E(CDIH)=35.322 E(NOE )=19.064 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1633.644 E(kin)=793.963 temperature=990.186 | | Etotal =839.681 grad(E)=64.000 E(BOND)=265.198 E(ANGL)=396.376 | | E(IMPR)=80.770 E(VDW )=33.677 E(CDIH)=39.728 E(NOE )=23.932 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1628.947 E(kin)=812.004 temperature=1012.686 | | Etotal =816.943 grad(E)=63.238 E(BOND)=243.657 E(ANGL)=365.396 | | E(IMPR)=114.345 E(VDW )=30.567 E(CDIH)=32.078 E(NOE )=30.899 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1611.111 E(kin)=790.483 temperature=985.846 | | Etotal =820.629 grad(E)=63.655 E(BOND)=256.634 E(ANGL)=384.457 | | E(IMPR)=96.429 E(VDW )=29.547 E(CDIH)=33.282 E(NOE )=20.280 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1601.114 E(kin)=819.361 temperature=1021.862 | | Etotal =781.754 grad(E)=62.061 E(BOND)=258.134 E(ANGL)=363.320 | | E(IMPR)=84.795 E(VDW )=30.610 E(CDIH)=32.895 E(NOE )=12.000 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1628.332 E(kin)=835.752 temperature=1042.304 | | Etotal =792.580 grad(E)=60.733 E(BOND)=248.299 E(ANGL)=364.675 | | E(IMPR)=83.228 E(VDW )=29.492 E(CDIH)=43.546 E(NOE )=23.340 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1637.007 E(kin)=809.895 temperature=1010.056 | | Etotal =827.113 grad(E)=66.770 E(BOND)=300.107 E(ANGL)=380.905 | | E(IMPR)=58.495 E(VDW )=27.874 E(CDIH)=42.999 E(NOE )=16.732 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1598.211 E(kin)=773.753 temperature=964.982 | | Etotal =824.457 grad(E)=64.039 E(BOND)=238.061 E(ANGL)=421.366 | | E(IMPR)=77.805 E(VDW )=26.636 E(CDIH)=41.258 E(NOE )=19.332 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1618.878 E(kin)=841.323 temperature=1049.252 | | Etotal =777.555 grad(E)=63.386 E(BOND)=274.823 E(ANGL)=364.248 | | E(IMPR)=60.824 E(VDW )=24.785 E(CDIH)=32.179 E(NOE )=20.696 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1613.627 E(kin)=782.547 temperature=975.949 | | Etotal =831.081 grad(E)=65.815 E(BOND)=270.550 E(ANGL)=398.134 | | E(IMPR)=76.701 E(VDW )=21.371 E(CDIH)=43.969 E(NOE )=20.357 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1610.506 E(kin)=839.213 temperature=1046.620 | | Etotal =771.293 grad(E)=60.497 E(BOND)=233.453 E(ANGL)=372.931 | | E(IMPR)=79.445 E(VDW )=20.381 E(CDIH)=50.783 E(NOE )=14.300 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1650.390 E(kin)=824.514 temperature=1028.289 | | Etotal =825.875 grad(E)=64.895 E(BOND)=282.744 E(ANGL)=376.105 | | E(IMPR)=81.218 E(VDW )=19.197 E(CDIH)=51.016 E(NOE )=15.595 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1600.994 E(kin)=802.664 temperature=1001.039 | | Etotal =798.329 grad(E)=64.047 E(BOND)=240.686 E(ANGL)=406.904 | | E(IMPR)=80.566 E(VDW )=18.970 E(CDIH)=32.910 E(NOE )=18.293 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1579.316 E(kin)=778.307 temperature=970.662 | | Etotal =801.009 grad(E)=64.989 E(BOND)=274.449 E(ANGL)=380.808 | | E(IMPR)=83.086 E(VDW )=20.341 E(CDIH)=27.529 E(NOE )=14.795 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1597.655 E(kin)=779.655 temperature=972.343 | | Etotal =818.000 grad(E)=64.652 E(BOND)=264.125 E(ANGL)=398.568 | | E(IMPR)=81.651 E(VDW )=21.787 E(CDIH)=31.724 E(NOE )=20.144 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1595.921 E(kin)=746.366 temperature=930.827 | | Etotal =849.555 grad(E)=66.937 E(BOND)=288.370 E(ANGL)=372.004 | | E(IMPR)=89.849 E(VDW )=20.906 E(CDIH)=44.605 E(NOE )=33.821 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1607.047 E(kin)=793.434 temperature=989.527 | | Etotal =813.612 grad(E)=65.113 E(BOND)=280.149 E(ANGL)=385.992 | | E(IMPR)=74.979 E(VDW )=21.334 E(CDIH)=33.781 E(NOE )=17.378 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2908.578 E(kin)=839.829 temperature=1047.388 | | Etotal =2068.749 grad(E)=156.304 E(BOND)=238.596 E(ANGL)=926.874 | | E(IMPR)=824.732 E(VDW )=21.221 E(CDIH)=30.814 E(NOE )=26.513 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1842.775 E(kin)=848.130 temperature=1057.740 | | Etotal =994.645 grad(E)=105.353 E(BOND)=307.312 E(ANGL)=419.536 | | E(IMPR)=186.040 E(VDW )=20.479 E(CDIH)=37.680 E(NOE )=23.598 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1734.876 E(kin)=810.064 temperature=1010.267 | | Etotal =924.812 grad(E)=100.584 E(BOND)=290.190 E(ANGL)=424.228 | | E(IMPR)=127.976 E(VDW )=20.510 E(CDIH)=44.389 E(NOE )=17.519 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1722.049 E(kin)=773.672 temperature=964.881 | | Etotal =948.377 grad(E)=98.819 E(BOND)=274.727 E(ANGL)=431.824 | | E(IMPR)=158.938 E(VDW )=20.013 E(CDIH)=40.382 E(NOE )=22.493 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1700.186 E(kin)=808.431 temperature=1008.231 | | Etotal =891.755 grad(E)=94.386 E(BOND)=311.515 E(ANGL)=416.744 | | E(IMPR)=86.429 E(VDW )=17.831 E(CDIH)=36.215 E(NOE )=23.020 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1725.615 E(kin)=841.793 temperature=1049.838 | | Etotal =883.822 grad(E)=95.541 E(BOND)=240.315 E(ANGL)=422.254 | | E(IMPR)=128.990 E(VDW )=17.809 E(CDIH)=46.593 E(NOE )=27.861 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1712.805 E(kin)=833.230 temperature=1039.159 | | Etotal =879.575 grad(E)=98.628 E(BOND)=271.106 E(ANGL)=376.019 | | E(IMPR)=140.407 E(VDW )=18.728 E(CDIH)=41.768 E(NOE )=31.547 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1710.275 E(kin)=816.207 temperature=1017.928 | | Etotal =894.068 grad(E)=100.884 E(BOND)=253.101 E(ANGL)=417.950 | | E(IMPR)=135.208 E(VDW )=19.267 E(CDIH)=40.523 E(NOE )=28.018 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1728.192 E(kin)=758.542 temperature=946.012 | | Etotal =969.650 grad(E)=104.001 E(BOND)=271.073 E(ANGL)=451.809 | | E(IMPR)=146.021 E(VDW )=19.163 E(CDIH)=46.998 E(NOE )=34.588 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1746.922 E(kin)=750.141 temperature=935.534 | | Etotal =996.781 grad(E)=108.179 E(BOND)=269.150 E(ANGL)=511.037 | | E(IMPR)=140.585 E(VDW )=19.877 E(CDIH)=35.589 E(NOE )=20.543 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1719.929 E(kin)=770.039 temperature=960.351 | | Etotal =949.890 grad(E)=105.812 E(BOND)=296.601 E(ANGL)=419.232 | | E(IMPR)=161.825 E(VDW )=18.664 E(CDIH)=33.762 E(NOE )=19.806 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1718.754 E(kin)=821.935 temperature=1025.071 | | Etotal =896.819 grad(E)=98.902 E(BOND)=258.239 E(ANGL)=430.369 | | E(IMPR)=129.886 E(VDW )=18.092 E(CDIH)=34.923 E(NOE )=25.310 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1699.507 E(kin)=803.915 temperature=1002.599 | | Etotal =895.592 grad(E)=99.996 E(BOND)=253.037 E(ANGL)=439.288 | | E(IMPR)=125.505 E(VDW )=16.868 E(CDIH)=39.157 E(NOE )=21.736 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1713.732 E(kin)=772.568 temperature=963.504 | | Etotal =941.164 grad(E)=101.965 E(BOND)=243.333 E(ANGL)=460.754 | | E(IMPR)=160.951 E(VDW )=17.093 E(CDIH)=44.426 E(NOE )=14.608 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1679.729 E(kin)=800.498 temperature=998.337 | | Etotal =879.231 grad(E)=96.657 E(BOND)=293.326 E(ANGL)=431.372 | | E(IMPR)=97.463 E(VDW )=15.285 E(CDIH)=24.436 E(NOE )=17.350 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1681.288 E(kin)=806.258 temperature=1005.520 | | Etotal =875.030 grad(E)=98.160 E(BOND)=264.149 E(ANGL)=444.136 | | E(IMPR)=107.790 E(VDW )=16.714 E(CDIH)=28.496 E(NOE )=13.745 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1737.280 E(kin)=774.664 temperature=966.118 | | Etotal =962.617 grad(E)=103.743 E(BOND)=311.603 E(ANGL)=437.509 | | E(IMPR)=138.970 E(VDW )=17.353 E(CDIH)=33.627 E(NOE )=23.554 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1706.721 E(kin)=806.858 temperature=1006.269 | | Etotal =899.863 grad(E)=101.485 E(BOND)=266.780 E(ANGL)=436.515 | | E(IMPR)=126.880 E(VDW )=16.949 E(CDIH)=30.117 E(NOE )=22.622 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1717.485 E(kin)=806.358 temperature=1005.645 | | Etotal =911.128 grad(E)=102.589 E(BOND)=266.631 E(ANGL)=481.482 | | E(IMPR)=103.004 E(VDW )=17.590 E(CDIH)=29.523 E(NOE )=12.898 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1720.354 E(kin)=789.882 temperature=985.097 | | Etotal =930.472 grad(E)=97.698 E(BOND)=298.026 E(ANGL)=459.426 | | E(IMPR)=100.476 E(VDW )=18.105 E(CDIH)=27.541 E(NOE )=26.897 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1712.604 E(kin)=824.975 temperature=1028.863 | | Etotal =887.629 grad(E)=98.318 E(BOND)=291.315 E(ANGL)=396.400 | | E(IMPR)=127.386 E(VDW )=18.039 E(CDIH)=34.593 E(NOE )=19.895 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1702.552 E(kin)=816.565 temperature=1018.375 | | Etotal =885.987 grad(E)=98.589 E(BOND)=286.020 E(ANGL)=443.842 | | E(IMPR)=97.370 E(VDW )=16.319 E(CDIH)=28.014 E(NOE )=14.423 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1700.172 E(kin)=826.861 temperature=1031.215 | | Etotal =873.311 grad(E)=96.195 E(BOND)=289.395 E(ANGL)=393.763 | | E(IMPR)=123.327 E(VDW )=17.115 E(CDIH)=35.572 E(NOE )=14.140 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1727.458 E(kin)=774.931 temperature=966.451 | | Etotal =952.527 grad(E)=103.382 E(BOND)=307.409 E(ANGL)=436.530 | | E(IMPR)=124.678 E(VDW )=18.079 E(CDIH)=41.471 E(NOE )=24.360 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1728.275 E(kin)=781.864 temperature=975.097 | | Etotal =946.411 grad(E)=102.539 E(BOND)=287.568 E(ANGL)=463.970 | | E(IMPR)=116.252 E(VDW )=18.199 E(CDIH)=35.424 E(NOE )=25.000 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1723.372 E(kin)=837.474 temperature=1044.452 | | Etotal =885.897 grad(E)=98.993 E(BOND)=265.698 E(ANGL)=458.882 | | E(IMPR)=92.004 E(VDW )=18.581 E(CDIH)=34.766 E(NOE )=15.966 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1705.618 E(kin)=789.971 temperature=985.208 | | Etotal =915.648 grad(E)=101.604 E(BOND)=291.247 E(ANGL)=404.878 | | E(IMPR)=143.871 E(VDW )=18.602 E(CDIH)=34.842 E(NOE )=22.207 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1712.107 E(kin)=756.337 temperature=943.262 | | Etotal =955.770 grad(E)=102.627 E(BOND)=318.630 E(ANGL)=453.453 | | E(IMPR)=116.126 E(VDW )=19.692 E(CDIH)=32.648 E(NOE )=15.221 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1719.413 E(kin)=820.963 temperature=1023.859 | | Etotal =898.450 grad(E)=102.585 E(BOND)=254.419 E(ANGL)=460.054 | | E(IMPR)=115.274 E(VDW )=19.030 E(CDIH)=31.235 E(NOE )=18.438 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1697.466 E(kin)=790.163 temperature=985.447 | | Etotal =907.303 grad(E)=102.387 E(BOND)=300.738 E(ANGL)=432.457 | | E(IMPR)=110.174 E(VDW )=17.377 E(CDIH)=28.050 E(NOE )=18.508 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1688.748 E(kin)=891.515 temperature=1111.849 | | Etotal =797.233 grad(E)=92.272 E(BOND)=246.186 E(ANGL)=390.909 | | E(IMPR)=92.642 E(VDW )=15.682 E(CDIH)=34.381 E(NOE )=17.433 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1705.480 E(kin)=735.285 temperature=917.007 | | Etotal =970.195 grad(E)=101.762 E(BOND)=301.288 E(ANGL)=458.355 | | E(IMPR)=144.558 E(VDW )=14.887 E(CDIH)=22.231 E(NOE )=28.877 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1743.323 E(kin)=805.033 temperature=1003.993 | | Etotal =938.290 grad(E)=106.509 E(BOND)=289.293 E(ANGL)=440.167 | | E(IMPR)=135.578 E(VDW )=15.658 E(CDIH)=27.000 E(NOE )=30.595 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1712.076 E(kin)=794.690 temperature=991.093 | | Etotal =917.386 grad(E)=101.381 E(BOND)=331.991 E(ANGL)=410.124 | | E(IMPR)=115.463 E(VDW )=14.660 E(CDIH)=20.655 E(NOE )=24.494 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1711.076 E(kin)=771.560 temperature=962.248 | | Etotal =939.516 grad(E)=103.345 E(BOND)=275.755 E(ANGL)=467.081 | | E(IMPR)=138.651 E(VDW )=14.976 E(CDIH)=21.718 E(NOE )=21.334 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1700.877 E(kin)=791.533 temperature=987.156 | | Etotal =909.344 grad(E)=101.543 E(BOND)=283.717 E(ANGL)=420.609 | | E(IMPR)=136.042 E(VDW )=14.736 E(CDIH)=35.299 E(NOE )=18.941 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1734.720 E(kin)=822.375 temperature=1025.621 | | Etotal =912.345 grad(E)=101.104 E(BOND)=265.520 E(ANGL)=462.201 | | E(IMPR)=111.297 E(VDW )=16.959 E(CDIH)=32.706 E(NOE )=23.663 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1724.318 E(kin)=856.719 temperature=1068.453 | | Etotal =867.599 grad(E)=100.930 E(BOND)=303.417 E(ANGL)=382.174 | | E(IMPR)=110.179 E(VDW )=18.062 E(CDIH)=30.569 E(NOE )=23.198 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1713.453 E(kin)=824.980 temperature=1028.870 | | Etotal =888.473 grad(E)=101.154 E(BOND)=239.381 E(ANGL)=410.945 | | E(IMPR)=156.239 E(VDW )=18.620 E(CDIH)=28.640 E(NOE )=34.647 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1752.666 E(kin)=810.439 temperature=1010.734 | | Etotal =942.227 grad(E)=100.429 E(BOND)=321.779 E(ANGL)=447.593 | | E(IMPR)=112.197 E(VDW )=16.417 E(CDIH)=21.646 E(NOE )=22.595 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1670.778 E(kin)=840.845 temperature=1048.655 | | Etotal =829.934 grad(E)=98.920 E(BOND)=274.851 E(ANGL)=384.212 | | E(IMPR)=115.553 E(VDW )=15.533 E(CDIH)=21.847 E(NOE )=17.938 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1719.271 E(kin)=826.159 temperature=1030.340 | | Etotal =893.111 grad(E)=99.273 E(BOND)=296.449 E(ANGL)=392.001 | | E(IMPR)=136.776 E(VDW )=16.704 E(CDIH)=30.594 E(NOE )=20.587 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1716.673 E(kin)=785.310 temperature=979.395 | | Etotal =931.363 grad(E)=104.701 E(BOND)=298.001 E(ANGL)=439.914 | | E(IMPR)=119.532 E(VDW )=17.560 E(CDIH)=31.687 E(NOE )=24.669 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1732.719 E(kin)=839.564 temperature=1047.057 | | Etotal =893.156 grad(E)=96.207 E(BOND)=303.551 E(ANGL)=380.521 | | E(IMPR)=124.648 E(VDW )=17.859 E(CDIH)=39.939 E(NOE )=26.639 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1712.423 E(kin)=791.522 temperature=987.143 | | Etotal =920.901 grad(E)=103.873 E(BOND)=277.072 E(ANGL)=445.201 | | E(IMPR)=130.656 E(VDW )=19.168 E(CDIH)=26.903 E(NOE )=21.902 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1702.398 E(kin)=836.615 temperature=1043.380 | | Etotal =865.783 grad(E)=100.362 E(BOND)=268.209 E(ANGL)=399.959 | | E(IMPR)=127.890 E(VDW )=17.757 E(CDIH)=28.122 E(NOE )=23.846 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1699.463 E(kin)=791.120 temperature=986.641 | | Etotal =908.343 grad(E)=100.642 E(BOND)=281.709 E(ANGL)=424.041 | | E(IMPR)=127.949 E(VDW )=16.704 E(CDIH)=31.863 E(NOE )=26.078 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1709.480 E(kin)=810.406 temperature=1010.694 | | Etotal =899.073 grad(E)=100.874 E(BOND)=264.863 E(ANGL)=441.951 | | E(IMPR)=116.147 E(VDW )=15.581 E(CDIH)=29.913 E(NOE )=30.619 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1706.437 E(kin)=759.593 temperature=947.322 | | Etotal =946.844 grad(E)=103.777 E(BOND)=302.579 E(ANGL)=443.157 | | E(IMPR)=140.559 E(VDW )=16.800 E(CDIH)=22.902 E(NOE )=20.847 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1738.767 E(kin)=748.701 temperature=933.738 | | Etotal =990.066 grad(E)=102.824 E(BOND)=324.533 E(ANGL)=457.116 | | E(IMPR)=132.374 E(VDW )=16.501 E(CDIH)=30.804 E(NOE )=28.738 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1693.491 E(kin)=787.367 temperature=981.961 | | Etotal =906.124 grad(E)=100.769 E(BOND)=296.584 E(ANGL)=412.545 | | E(IMPR)=135.063 E(VDW )=14.741 E(CDIH)=33.330 E(NOE )=13.860 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1706.733 E(kin)=783.475 temperature=977.107 | | Etotal =923.258 grad(E)=102.476 E(BOND)=316.771 E(ANGL)=402.722 | | E(IMPR)=128.561 E(VDW )=14.850 E(CDIH)=37.540 E(NOE )=22.813 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1724.775 E(kin)=773.405 temperature=964.548 | | Etotal =951.370 grad(E)=102.844 E(BOND)=316.786 E(ANGL)=429.564 | | E(IMPR)=126.050 E(VDW )=15.997 E(CDIH)=35.103 E(NOE )=27.872 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1729.656 E(kin)=749.067 temperature=934.195 | | Etotal =980.590 grad(E)=105.654 E(BOND)=337.927 E(ANGL)=450.946 | | E(IMPR)=119.433 E(VDW )=15.796 E(CDIH)=39.205 E(NOE )=17.283 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1708.919 E(kin)=830.425 temperature=1035.661 | | Etotal =878.494 grad(E)=96.749 E(BOND)=285.919 E(ANGL)=424.267 | | E(IMPR)=100.990 E(VDW )=16.664 E(CDIH)=29.024 E(NOE )=21.629 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1695.106 E(kin)=791.461 temperature=987.067 | | Etotal =903.644 grad(E)=98.338 E(BOND)=264.920 E(ANGL)=421.962 | | E(IMPR)=131.053 E(VDW )=17.620 E(CDIH)=31.286 E(NOE )=36.803 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1719.606 E(kin)=833.673 temperature=1039.711 | | Etotal =885.933 grad(E)=99.678 E(BOND)=293.581 E(ANGL)=408.543 | | E(IMPR)=122.161 E(VDW )=17.269 E(CDIH)=28.941 E(NOE )=15.437 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1737.590 E(kin)=798.060 temperature=995.296 | | Etotal =939.530 grad(E)=102.184 E(BOND)=337.620 E(ANGL)=408.824 | | E(IMPR)=115.375 E(VDW )=16.644 E(CDIH)=37.051 E(NOE )=24.016 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1690.467 E(kin)=783.276 temperature=976.859 | | Etotal =907.191 grad(E)=97.274 E(BOND)=292.123 E(ANGL)=439.450 | | E(IMPR)=103.339 E(VDW )=17.584 E(CDIH)=29.929 E(NOE )=24.765 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1744.824 E(kin)=777.321 temperature=969.432 | | Etotal =967.503 grad(E)=103.932 E(BOND)=319.252 E(ANGL)=448.929 | | E(IMPR)=118.286 E(VDW )=19.320 E(CDIH)=42.613 E(NOE )=19.103 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1767.392 E(kin)=808.008 temperature=1007.703 | | Etotal =959.384 grad(E)=102.663 E(BOND)=312.546 E(ANGL)=420.377 | | E(IMPR)=138.534 E(VDW )=19.652 E(CDIH)=48.952 E(NOE )=19.322 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1714.221 E(kin)=823.534 temperature=1027.066 | | Etotal =890.687 grad(E)=97.878 E(BOND)=290.175 E(ANGL)=422.070 | | E(IMPR)=105.133 E(VDW )=17.197 E(CDIH)=40.450 E(NOE )=15.662 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1725.563 E(kin)=786.949 temperature=981.439 | | Etotal =938.614 grad(E)=102.276 E(BOND)=316.406 E(ANGL)=427.476 | | E(IMPR)=116.194 E(VDW )=15.832 E(CDIH)=32.615 E(NOE )=30.091 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1712.882 E(kin)=824.076 temperature=1027.742 | | Etotal =888.807 grad(E)=98.326 E(BOND)=266.808 E(ANGL)=420.462 | | E(IMPR)=144.546 E(VDW )=15.645 E(CDIH)=25.112 E(NOE )=16.235 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1708.003 E(kin)=810.972 temperature=1011.400 | | Etotal =897.031 grad(E)=100.756 E(BOND)=299.112 E(ANGL)=429.235 | | E(IMPR)=104.295 E(VDW )=16.681 E(CDIH)=28.202 E(NOE )=19.506 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1704.541 E(kin)=792.853 temperature=988.803 | | Etotal =911.687 grad(E)=101.533 E(BOND)=284.566 E(ANGL)=454.397 | | E(IMPR)=95.321 E(VDW )=17.025 E(CDIH)=34.294 E(NOE )=26.084 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1717.913 E(kin)=771.944 temperature=962.726 | | Etotal =945.969 grad(E)=97.489 E(BOND)=279.605 E(ANGL)=466.290 | | E(IMPR)=117.765 E(VDW )=17.048 E(CDIH)=33.979 E(NOE )=31.282 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1711.941 E(kin)=770.448 temperature=960.860 | | Etotal =941.493 grad(E)=106.992 E(BOND)=357.720 E(ANGL)=423.643 | | E(IMPR)=94.673 E(VDW )=16.746 E(CDIH)=31.953 E(NOE )=16.758 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1708.026 E(kin)=818.055 temperature=1020.232 | | Etotal =889.971 grad(E)=100.348 E(BOND)=268.145 E(ANGL)=440.966 | | E(IMPR)=108.105 E(VDW )=17.259 E(CDIH)=37.305 E(NOE )=18.192 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1704.908 E(kin)=763.334 temperature=951.988 | | Etotal =941.574 grad(E)=98.551 E(BOND)=312.356 E(ANGL)=441.979 | | E(IMPR)=103.219 E(VDW )=18.685 E(CDIH)=43.606 E(NOE )=21.729 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1717.053 E(kin)=844.418 temperature=1053.112 | | Etotal =872.635 grad(E)=97.161 E(BOND)=283.231 E(ANGL)=409.429 | | E(IMPR)=87.168 E(VDW )=18.671 E(CDIH)=48.716 E(NOE )=25.419 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1729.641 E(kin)=782.732 temperature=976.180 | | Etotal =946.909 grad(E)=103.589 E(BOND)=297.085 E(ANGL)=449.950 | | E(IMPR)=109.523 E(VDW )=18.895 E(CDIH)=49.221 E(NOE )=22.235 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1738.453 E(kin)=788.820 temperature=983.772 | | Etotal =949.634 grad(E)=104.202 E(BOND)=283.200 E(ANGL)=435.782 | | E(IMPR)=145.237 E(VDW )=18.758 E(CDIH)=45.599 E(NOE )=21.057 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1727.302 E(kin)=762.934 temperature=951.489 | | Etotal =964.368 grad(E)=106.220 E(BOND)=328.625 E(ANGL)=422.292 | | E(IMPR)=135.664 E(VDW )=18.777 E(CDIH)=36.213 E(NOE )=22.798 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1739.865 E(kin)=791.631 temperature=987.278 | | Etotal =948.234 grad(E)=106.477 E(BOND)=315.718 E(ANGL)=425.040 | | E(IMPR)=122.100 E(VDW )=18.243 E(CDIH)=28.179 E(NOE )=38.954 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1708.476 E(kin)=800.206 temperature=997.973 | | Etotal =908.270 grad(E)=99.390 E(BOND)=271.570 E(ANGL)=435.070 | | E(IMPR)=121.480 E(VDW )=16.937 E(CDIH)=35.616 E(NOE )=27.596 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1683.053 E(kin)=848.081 temperature=1057.680 | | Etotal =834.972 grad(E)=94.327 E(BOND)=287.279 E(ANGL)=367.009 | | E(IMPR)=104.672 E(VDW )=16.349 E(CDIH)=47.572 E(NOE )=12.091 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1711.432 E(kin)=852.650 temperature=1063.377 | | Etotal =858.782 grad(E)=91.954 E(BOND)=257.943 E(ANGL)=418.030 | | E(IMPR)=100.446 E(VDW )=17.646 E(CDIH)=44.212 E(NOE )=20.506 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1704.637 E(kin)=797.296 temperature=994.343 | | Etotal =907.342 grad(E)=99.281 E(BOND)=296.467 E(ANGL)=388.696 | | E(IMPR)=141.757 E(VDW )=17.280 E(CDIH)=45.096 E(NOE )=18.045 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1703.927 E(kin)=789.505 temperature=984.627 | | Etotal =914.422 grad(E)=100.565 E(BOND)=307.833 E(ANGL)=400.884 | | E(IMPR)=137.236 E(VDW )=15.898 E(CDIH)=40.269 E(NOE )=12.301 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1693.057 E(kin)=816.725 temperature=1018.574 | | Etotal =876.333 grad(E)=97.354 E(BOND)=292.878 E(ANGL)=412.571 | | E(IMPR)=107.759 E(VDW )=16.612 E(CDIH)=27.951 E(NOE )=18.562 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1692.309 E(kin)=814.259 temperature=1015.499 | | Etotal =878.050 grad(E)=100.878 E(BOND)=266.716 E(ANGL)=440.069 | | E(IMPR)=106.887 E(VDW )=15.603 E(CDIH)=29.801 E(NOE )=18.975 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1671.696 E(kin)=787.130 temperature=981.665 | | Etotal =884.566 grad(E)=100.902 E(BOND)=316.735 E(ANGL)=396.697 | | E(IMPR)=106.270 E(VDW )=16.641 E(CDIH)=29.607 E(NOE )=18.616 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1674.758 E(kin)=812.595 temperature=1013.424 | | Etotal =862.162 grad(E)=99.548 E(BOND)=279.295 E(ANGL)=409.090 | | E(IMPR)=112.585 E(VDW )=16.644 E(CDIH)=27.875 E(NOE )=16.672 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1685.352 E(kin)=796.576 temperature=993.446 | | Etotal =888.776 grad(E)=95.769 E(BOND)=281.514 E(ANGL)=423.299 | | E(IMPR)=106.153 E(VDW )=17.703 E(CDIH)=39.665 E(NOE )=20.443 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1710.221 E(kin)=802.390 temperature=1000.696 | | Etotal =907.831 grad(E)=97.884 E(BOND)=331.453 E(ANGL)=384.832 | | E(IMPR)=106.643 E(VDW )=17.791 E(CDIH)=46.387 E(NOE )=20.726 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1699.176 E(kin)=811.056 temperature=1011.504 | | Etotal =888.120 grad(E)=97.028 E(BOND)=301.288 E(ANGL)=398.700 | | E(IMPR)=99.751 E(VDW )=17.077 E(CDIH)=42.465 E(NOE )=28.838 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1714.144 E(kin)=735.221 temperature=916.926 | | Etotal =978.924 grad(E)=105.449 E(BOND)=312.057 E(ANGL)=471.104 | | E(IMPR)=105.211 E(VDW )=15.515 E(CDIH)=53.940 E(NOE )=21.097 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1718.661 E(kin)=830.463 temperature=1035.707 | | Etotal =888.199 grad(E)=95.675 E(BOND)=285.824 E(ANGL)=403.977 | | E(IMPR)=107.925 E(VDW )=15.170 E(CDIH)=63.963 E(NOE )=11.340 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1724.342 E(kin)=866.553 temperature=1080.718 | | Etotal =857.788 grad(E)=96.656 E(BOND)=270.157 E(ANGL)=372.743 | | E(IMPR)=111.419 E(VDW )=15.560 E(CDIH)=71.982 E(NOE )=15.927 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1747.327 E(kin)=827.820 temperature=1032.411 | | Etotal =919.508 grad(E)=99.984 E(BOND)=320.287 E(ANGL)=374.638 | | E(IMPR)=125.615 E(VDW )=16.352 E(CDIH)=71.070 E(NOE )=11.546 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1748.404 E(kin)=782.432 temperature=975.805 | | Etotal =965.973 grad(E)=106.087 E(BOND)=343.895 E(ANGL)=397.026 | | E(IMPR)=118.942 E(VDW )=15.285 E(CDIH)=62.260 E(NOE )=28.565 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1720.083 E(kin)=790.146 temperature=985.426 | | Etotal =929.937 grad(E)=104.947 E(BOND)=274.474 E(ANGL)=425.943 | | E(IMPR)=150.851 E(VDW )=15.846 E(CDIH)=45.278 E(NOE )=17.545 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1678.535 E(kin)=802.896 temperature=1001.327 | | Etotal =875.639 grad(E)=97.259 E(BOND)=303.589 E(ANGL)=417.754 | | E(IMPR)=88.774 E(VDW )=15.746 E(CDIH)=30.495 E(NOE )=19.281 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1713.989 E(kin)=805.727 temperature=1004.859 | | Etotal =908.261 grad(E)=100.708 E(BOND)=296.961 E(ANGL)=432.389 | | E(IMPR)=105.280 E(VDW )=15.686 E(CDIH)=34.605 E(NOE )=23.341 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1738.306 E(kin)=789.982 temperature=985.222 | | Etotal =948.324 grad(E)=105.257 E(BOND)=317.169 E(ANGL)=425.504 | | E(IMPR)=140.347 E(VDW )=14.423 E(CDIH)=27.175 E(NOE )=23.705 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1699.156 E(kin)=784.856 temperature=978.829 | | Etotal =914.300 grad(E)=106.944 E(BOND)=296.512 E(ANGL)=433.846 | | E(IMPR)=124.822 E(VDW )=14.507 E(CDIH)=31.840 E(NOE )=12.775 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1687.178 E(kin)=761.793 temperature=950.066 | | Etotal =925.385 grad(E)=104.153 E(BOND)=315.244 E(ANGL)=421.699 | | E(IMPR)=133.637 E(VDW )=13.734 E(CDIH)=30.956 E(NOE )=10.115 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1699.711 E(kin)=810.816 temperature=1011.205 | | Etotal =888.895 grad(E)=101.056 E(BOND)=292.410 E(ANGL)=421.077 | | E(IMPR)=114.362 E(VDW )=15.167 E(CDIH)=24.466 E(NOE )=21.412 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1705.418 E(kin)=765.016 temperature=954.086 | | Etotal =940.402 grad(E)=103.642 E(BOND)=326.928 E(ANGL)=422.843 | | E(IMPR)=120.970 E(VDW )=15.714 E(CDIH)=32.496 E(NOE )=21.451 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1731.841 E(kin)=779.159 temperature=971.724 | | Etotal =952.682 grad(E)=103.961 E(BOND)=292.142 E(ANGL)=451.219 | | E(IMPR)=133.404 E(VDW )=15.462 E(CDIH)=38.731 E(NOE )=21.723 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1716.606 E(kin)=820.591 temperature=1023.396 | | Etotal =896.015 grad(E)=102.601 E(BOND)=301.420 E(ANGL)=402.232 | | E(IMPR)=117.002 E(VDW )=13.889 E(CDIH)=29.226 E(NOE )=32.247 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1714.493 E(kin)=801.075 temperature=999.057 | | Etotal =913.417 grad(E)=104.028 E(BOND)=291.825 E(ANGL)=444.111 | | E(IMPR)=117.102 E(VDW )=14.059 E(CDIH)=28.826 E(NOE )=17.494 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1729.936 E(kin)=811.220 temperature=1011.708 | | Etotal =918.716 grad(E)=103.440 E(BOND)=302.883 E(ANGL)=433.835 | | E(IMPR)=124.575 E(VDW )=15.705 E(CDIH)=26.755 E(NOE )=14.963 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1699.144 E(kin)=825.976 temperature=1030.111 | | Etotal =873.168 grad(E)=99.876 E(BOND)=291.397 E(ANGL)=386.904 | | E(IMPR)=128.313 E(VDW )=15.341 E(CDIH)=28.986 E(NOE )=22.227 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1704.665 E(kin)=802.479 temperature=1000.808 | | Etotal =902.185 grad(E)=103.859 E(BOND)=288.589 E(ANGL)=409.650 | | E(IMPR)=148.841 E(VDW )=15.088 E(CDIH)=25.217 E(NOE )=14.799 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1702.441 E(kin)=797.631 temperature=994.762 | | Etotal =904.810 grad(E)=102.678 E(BOND)=335.041 E(ANGL)=426.725 | | E(IMPR)=86.158 E(VDW )=14.939 E(CDIH)=23.518 E(NOE )=18.429 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1705.504 E(kin)=767.139 temperature=956.734 | | Etotal =938.365 grad(E)=104.988 E(BOND)=306.298 E(ANGL)=417.768 | | E(IMPR)=152.494 E(VDW )=14.317 E(CDIH)=28.155 E(NOE )=19.332 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1674.733 E(kin)=822.595 temperature=1025.895 | | Etotal =852.138 grad(E)=99.767 E(BOND)=276.835 E(ANGL)=387.690 | | E(IMPR)=125.688 E(VDW )=13.795 E(CDIH)=33.290 E(NOE )=14.840 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1705.054 E(kin)=758.889 temperature=946.444 | | Etotal =946.165 grad(E)=101.768 E(BOND)=314.657 E(ANGL)=431.359 | | E(IMPR)=131.670 E(VDW )=14.284 E(CDIH)=36.547 E(NOE )=17.648 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1714.087 E(kin)=781.360 temperature=974.469 | | Etotal =932.727 grad(E)=103.893 E(BOND)=295.736 E(ANGL)=433.373 | | E(IMPR)=127.253 E(VDW )=15.594 E(CDIH)=38.984 E(NOE )=21.788 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1722.513 E(kin)=821.637 temperature=1024.700 | | Etotal =900.876 grad(E)=100.266 E(BOND)=284.854 E(ANGL)=422.997 | | E(IMPR)=113.951 E(VDW )=17.604 E(CDIH)=39.172 E(NOE )=22.297 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1751.885 E(kin)=795.362 temperature=991.931 | | Etotal =956.524 grad(E)=106.431 E(BOND)=330.633 E(ANGL)=406.783 | | E(IMPR)=145.923 E(VDW )=17.923 E(CDIH)=37.364 E(NOE )=17.898 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1746.116 E(kin)=835.280 temperature=1041.715 | | Etotal =910.837 grad(E)=102.298 E(BOND)=267.531 E(ANGL)=437.703 | | E(IMPR)=119.850 E(VDW )=17.901 E(CDIH)=43.164 E(NOE )=24.687 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1714.128 E(kin)=816.950 temperature=1018.855 | | Etotal =897.178 grad(E)=99.678 E(BOND)=325.908 E(ANGL)=363.952 | | E(IMPR)=125.635 E(VDW )=16.771 E(CDIH)=44.797 E(NOE )=20.115 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1732.137 E(kin)=787.983 temperature=982.729 | | Etotal =944.154 grad(E)=100.780 E(BOND)=279.574 E(ANGL)=456.509 | | E(IMPR)=131.968 E(VDW )=16.271 E(CDIH)=39.913 E(NOE )=19.920 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1731.450 E(kin)=797.054 temperature=994.042 | | Etotal =934.395 grad(E)=103.361 E(BOND)=334.808 E(ANGL)=401.871 | | E(IMPR)=120.676 E(VDW )=16.346 E(CDIH)=41.499 E(NOE )=19.196 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1719.095 E(kin)=784.559 temperature=978.458 | | Etotal =934.536 grad(E)=101.239 E(BOND)=315.185 E(ANGL)=406.761 | | E(IMPR)=146.577 E(VDW )=16.150 E(CDIH)=34.388 E(NOE )=15.475 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1711.822 E(kin)=787.044 temperature=981.557 | | Etotal =924.778 grad(E)=99.876 E(BOND)=341.397 E(ANGL)=405.407 | | E(IMPR)=107.607 E(VDW )=15.813 E(CDIH)=31.694 E(NOE )=22.860 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1728.072 E(kin)=789.853 temperature=985.061 | | Etotal =938.218 grad(E)=104.620 E(BOND)=335.609 E(ANGL)=412.950 | | E(IMPR)=124.576 E(VDW )=16.808 E(CDIH)=33.283 E(NOE )=14.992 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1709.745 E(kin)=817.207 temperature=1019.175 | | Etotal =892.537 grad(E)=102.549 E(BOND)=282.563 E(ANGL)=428.115 | | E(IMPR)=112.685 E(VDW )=16.149 E(CDIH)=33.416 E(NOE )=19.610 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1711.284 E(kin)=850.504 temperature=1060.702 | | Etotal =860.780 grad(E)=99.290 E(BOND)=268.176 E(ANGL)=417.280 | | E(IMPR)=108.561 E(VDW )=15.194 E(CDIH)=38.350 E(NOE )=13.220 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1755.432 E(kin)=788.375 temperature=983.218 | | Etotal =967.057 grad(E)=107.357 E(BOND)=275.469 E(ANGL)=477.576 | | E(IMPR)=146.554 E(VDW )=15.045 E(CDIH)=38.734 E(NOE )=13.679 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1712.873 E(kin)=828.091 temperature=1032.749 | | Etotal =884.782 grad(E)=99.968 E(BOND)=349.513 E(ANGL)=358.616 | | E(IMPR)=106.059 E(VDW )=13.378 E(CDIH)=31.684 E(NOE )=25.532 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1722.712 E(kin)=824.660 temperature=1028.470 | | Etotal =898.052 grad(E)=104.819 E(BOND)=310.536 E(ANGL)=400.834 | | E(IMPR)=127.010 E(VDW )=15.466 E(CDIH)=31.239 E(NOE )=12.967 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1744.003 E(kin)=805.866 temperature=1005.032 | | Etotal =938.137 grad(E)=102.433 E(BOND)=319.172 E(ANGL)=407.123 | | E(IMPR)=139.278 E(VDW )=15.941 E(CDIH)=41.169 E(NOE )=15.453 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1733.663 E(kin)=841.483 temperature=1049.451 | | Etotal =892.180 grad(E)=98.152 E(BOND)=311.844 E(ANGL)=377.467 | | E(IMPR)=125.694 E(VDW )=15.663 E(CDIH)=41.987 E(NOE )=19.526 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1723.462 E(kin)=847.753 temperature=1057.270 | | Etotal =875.709 grad(E)=98.794 E(BOND)=291.484 E(ANGL)=400.066 | | E(IMPR)=113.590 E(VDW )=15.315 E(CDIH)=40.904 E(NOE )=14.350 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1711.363 E(kin)=830.045 temperature=1035.186 | | Etotal =881.317 grad(E)=100.311 E(BOND)=282.675 E(ANGL)=388.399 | | E(IMPR)=141.101 E(VDW )=16.083 E(CDIH)=33.075 E(NOE )=19.985 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1715.244 E(kin)=766.321 temperature=955.713 | | Etotal =948.924 grad(E)=99.927 E(BOND)=350.107 E(ANGL)=398.032 | | E(IMPR)=134.566 E(VDW )=15.726 E(CDIH)=29.758 E(NOE )=20.735 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1728.376 E(kin)=778.560 temperature=970.977 | | Etotal =949.816 grad(E)=104.654 E(BOND)=333.925 E(ANGL)=415.165 | | E(IMPR)=121.553 E(VDW )=15.850 E(CDIH)=32.656 E(NOE )=30.667 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1730.180 E(kin)=794.608 temperature=990.991 | | Etotal =935.573 grad(E)=101.050 E(BOND)=271.104 E(ANGL)=448.810 | | E(IMPR)=139.402 E(VDW )=15.696 E(CDIH)=32.170 E(NOE )=28.390 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1732.100 E(kin)=771.039 temperature=961.597 | | Etotal =961.061 grad(E)=105.635 E(BOND)=328.799 E(ANGL)=430.401 | | E(IMPR)=125.556 E(VDW )=15.022 E(CDIH)=30.416 E(NOE )=30.868 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1702.654 E(kin)=798.286 temperature=995.578 | | Etotal =904.368 grad(E)=97.837 E(BOND)=270.849 E(ANGL)=438.541 | | E(IMPR)=117.478 E(VDW )=14.909 E(CDIH)=36.612 E(NOE )=25.980 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3121.293 E(kin)=816.959 temperature=1018.867 | | Etotal =2304.333 grad(E)=121.046 E(BOND)=288.390 E(ANGL)=434.580 | | E(IMPR)=99.032 E(VDW )=9.802 E(CDIH)=1455.956 E(NOE )=16.572 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1504.855 E(kin)=788.813 temperature=983.764 | | Etotal =716.042 grad(E)=78.018 E(BOND)=189.198 E(ANGL)=330.246 | | E(IMPR)=85.608 E(VDW )=14.990 E(CDIH)=21.744 E(NOE )=74.256 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03554 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1510.038 E(kin)=788.813 temperature=983.764 | | Etotal =721.225 grad(E)=78.021 E(BOND)=189.198 E(ANGL)=330.246 | | E(IMPR)=85.608 E(VDW )=20.173 E(CDIH)=21.744 E(NOE )=74.256 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1554.592 E(kin)=722.489 temperature=901.048 | | Etotal =832.104 grad(E)=78.232 E(BOND)=195.428 E(ANGL)=368.093 | | E(IMPR)=83.076 E(VDW )=48.532 E(CDIH)=43.235 E(NOE )=93.739 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00116 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1572.795 E(kin)=722.489 temperature=901.048 | | Etotal =850.306 grad(E)=78.238 E(BOND)=195.428 E(ANGL)=368.093 | | E(IMPR)=83.076 E(VDW )=66.735 E(CDIH)=43.235 E(NOE )=93.739 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1400.530 E(kin)=646.748 temperature=806.588 | | Etotal =753.782 grad(E)=77.538 E(BOND)=215.276 E(ANGL)=326.526 | | E(IMPR)=86.659 E(VDW )=32.068 E(CDIH)=51.709 E(NOE )=41.543 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948927 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1412.163 E(kin)=646.748 temperature=806.588 | | Etotal =765.415 grad(E)=77.537 E(BOND)=215.276 E(ANGL)=326.526 | | E(IMPR)=86.659 E(VDW )=43.702 E(CDIH)=51.709 E(NOE )=41.543 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1342.310 E(kin)=644.271 temperature=803.499 | | Etotal =698.039 grad(E)=77.484 E(BOND)=184.130 E(ANGL)=287.415 | | E(IMPR)=86.113 E(VDW )=21.827 E(CDIH)=24.101 E(NOE )=94.453 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00437 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1349.524 E(kin)=644.271 temperature=803.499 | | Etotal =705.253 grad(E)=77.490 E(BOND)=184.130 E(ANGL)=287.415 | | E(IMPR)=86.113 E(VDW )=29.041 E(CDIH)=24.101 E(NOE )=94.453 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1267.229 E(kin)=576.574 temperature=719.072 | | Etotal =690.655 grad(E)=76.818 E(BOND)=222.518 E(ANGL)=271.564 | | E(IMPR)=75.336 E(VDW )=29.839 E(CDIH)=12.524 E(NOE )=78.875 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958762 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1277.153 E(kin)=576.574 temperature=719.072 | | Etotal =700.579 grad(E)=76.820 E(BOND)=222.518 E(ANGL)=271.564 | | E(IMPR)=75.336 E(VDW )=39.762 E(CDIH)=12.524 E(NOE )=78.875 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1251.829 E(kin)=564.426 temperature=703.921 | | Etotal =687.403 grad(E)=76.920 E(BOND)=178.141 E(ANGL)=321.408 | | E(IMPR)=68.031 E(VDW )=28.504 E(CDIH)=16.880 E(NOE )=74.439 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00560 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1260.532 E(kin)=564.426 temperature=703.921 | | Etotal =696.106 grad(E)=76.938 E(BOND)=178.141 E(ANGL)=321.408 | | E(IMPR)=68.031 E(VDW )=37.207 E(CDIH)=16.880 E(NOE )=74.439 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1123.012 E(kin)=496.509 temperature=619.219 | | Etotal =626.503 grad(E)=71.038 E(BOND)=166.771 E(ANGL)=261.361 | | E(IMPR)=66.752 E(VDW )=37.929 E(CDIH)=24.597 E(NOE )=69.093 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952644 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1135.113 E(kin)=496.509 temperature=619.219 | | Etotal =638.603 grad(E)=71.033 E(BOND)=166.771 E(ANGL)=261.361 | | E(IMPR)=66.752 E(VDW )=50.029 E(CDIH)=24.597 E(NOE )=69.093 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1061.184 E(kin)=471.946 temperature=588.584 | | Etotal =589.238 grad(E)=73.286 E(BOND)=160.833 E(ANGL)=252.838 | | E(IMPR)=63.784 E(VDW )=26.013 E(CDIH)=41.064 E(NOE )=44.706 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980974 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1068.143 E(kin)=471.946 temperature=588.584 | | Etotal =596.197 grad(E)=73.295 E(BOND)=160.833 E(ANGL)=252.838 | | E(IMPR)=63.784 E(VDW )=32.972 E(CDIH)=41.064 E(NOE )=44.706 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=991.745 E(kin)=415.903 temperature=518.692 | | Etotal =575.841 grad(E)=73.930 E(BOND)=160.781 E(ANGL)=227.810 | | E(IMPR)=67.031 E(VDW )=29.060 E(CDIH)=35.195 E(NOE )=55.963 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.943076 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=999.335 E(kin)=415.903 temperature=518.692 | | Etotal =583.431 grad(E)=73.946 E(BOND)=160.781 E(ANGL)=227.810 | | E(IMPR)=67.031 E(VDW )=36.650 E(CDIH)=35.195 E(NOE )=55.963 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=905.166 E(kin)=400.900 temperature=499.981 | | Etotal =504.266 grad(E)=63.675 E(BOND)=119.108 E(ANGL)=220.567 | | E(IMPR)=48.403 E(VDW )=34.270 E(CDIH)=26.708 E(NOE )=55.210 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999962 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=913.796 E(kin)=400.900 temperature=499.981 | | Etotal =512.896 grad(E)=63.673 E(BOND)=119.108 E(ANGL)=220.567 | | E(IMPR)=48.403 E(VDW )=42.901 E(CDIH)=26.708 E(NOE )=55.210 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=846.861 E(kin)=364.752 temperature=454.899 | | Etotal =482.109 grad(E)=68.894 E(BOND)=117.827 E(ANGL)=199.610 | | E(IMPR)=57.897 E(VDW )=30.181 E(CDIH)=20.198 E(NOE )=56.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01089 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=853.777 E(kin)=364.752 temperature=454.899 | | Etotal =489.025 grad(E)=68.894 E(BOND)=117.827 E(ANGL)=199.610 | | E(IMPR)=57.897 E(VDW )=37.097 E(CDIH)=20.198 E(NOE )=56.396 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=758.694 E(kin)=319.803 temperature=398.841 | | Etotal =438.891 grad(E)=66.217 E(BOND)=108.623 E(ANGL)=181.214 | | E(IMPR)=48.893 E(VDW )=16.955 E(CDIH)=11.430 E(NOE )=71.775 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997102 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=760.749 E(kin)=319.803 temperature=398.841 | | Etotal =440.946 grad(E)=66.237 E(BOND)=108.623 E(ANGL)=181.214 | | E(IMPR)=48.893 E(VDW )=19.011 E(CDIH)=11.430 E(NOE )=71.775 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=676.484 E(kin)=289.703 temperature=361.301 | | Etotal =386.781 grad(E)=56.491 E(BOND)=89.362 E(ANGL)=147.037 | | E(IMPR)=45.490 E(VDW )=24.069 E(CDIH)=28.219 E(NOE )=52.604 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03229 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=679.794 E(kin)=289.703 temperature=361.301 | | Etotal =390.092 grad(E)=56.514 E(BOND)=89.362 E(ANGL)=147.037 | | E(IMPR)=45.490 E(VDW )=27.379 E(CDIH)=28.219 E(NOE )=52.604 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=596.795 E(kin)=230.662 temperature=287.668 | | Etotal =366.133 grad(E)=54.850 E(BOND)=92.634 E(ANGL)=136.631 | | E(IMPR)=43.446 E(VDW )=25.533 E(CDIH)=8.450 E(NOE )=59.438 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958895 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=599.067 E(kin)=230.662 temperature=287.668 | | Etotal =368.405 grad(E)=54.876 E(BOND)=92.634 E(ANGL)=136.631 | | E(IMPR)=43.446 E(VDW )=27.805 E(CDIH)=8.450 E(NOE )=59.438 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.875 E(kin)=193.919 temperature=241.845 | | Etotal =323.956 grad(E)=50.891 E(BOND)=74.188 E(ANGL)=125.156 | | E(IMPR)=28.650 E(VDW )=12.531 E(CDIH)=16.880 E(NOE )=66.550 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967381 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=517.446 E(kin)=193.919 temperature=241.845 | | Etotal =323.527 grad(E)=50.898 E(BOND)=74.188 E(ANGL)=125.156 | | E(IMPR)=28.650 E(VDW )=12.102 E(CDIH)=16.880 E(NOE )=66.550 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=432.947 E(kin)=163.501 temperature=203.910 | | Etotal =269.446 grad(E)=47.431 E(BOND)=66.711 E(ANGL)=89.706 | | E(IMPR)=26.229 E(VDW )=11.499 E(CDIH)=10.427 E(NOE )=64.874 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01955 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.153 E(kin)=163.501 temperature=203.910 | | Etotal =268.652 grad(E)=47.449 E(BOND)=66.711 E(ANGL)=89.706 | | E(IMPR)=26.229 E(VDW )=10.705 E(CDIH)=10.427 E(NOE )=64.874 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=349.388 E(kin)=120.089 temperature=149.769 | | Etotal =229.299 grad(E)=40.861 E(BOND)=49.475 E(ANGL)=81.132 | | E(IMPR)=18.634 E(VDW )=10.516 E(CDIH)=15.456 E(NOE )=54.086 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998458 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=348.711 E(kin)=120.089 temperature=149.769 | | Etotal =228.621 grad(E)=40.869 E(BOND)=49.475 E(ANGL)=81.132 | | E(IMPR)=18.634 E(VDW )=9.838 E(CDIH)=15.456 E(NOE )=54.086 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.948 E(kin)=80.164 temperature=99.976 | | Etotal =183.784 grad(E)=34.168 E(BOND)=33.059 E(ANGL)=57.234 | | E(IMPR)=16.037 E(VDW )=4.482 E(CDIH)=12.934 E(NOE )=60.039 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999763 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =129.065 grad(E)=2.765 E(BOND)=4.593 E(ANGL)=21.850 | | E(IMPR)=4.460 E(VDW )=25.955 E(CDIH)=12.482 E(NOE )=59.726 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =123.867 grad(E)=1.345 E(BOND)=4.511 E(ANGL)=21.616 | | E(IMPR)=3.648 E(VDW )=23.325 E(CDIH)=10.572 E(NOE )=60.195 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =121.389 grad(E)=1.600 E(BOND)=4.645 E(ANGL)=21.111 | | E(IMPR)=3.617 E(VDW )=22.057 E(CDIH)=10.104 E(NOE )=59.855 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =119.506 grad(E)=1.589 E(BOND)=4.392 E(ANGL)=20.848 | | E(IMPR)=3.627 E(VDW )=20.627 E(CDIH)=10.381 E(NOE )=59.631 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.387 grad(E)=1.170 E(BOND)=4.325 E(ANGL)=20.715 | | E(IMPR)=3.116 E(VDW )=19.852 E(CDIH)=10.582 E(NOE )=59.796 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =117.589 grad(E)=0.794 E(BOND)=4.332 E(ANGL)=20.323 | | E(IMPR)=3.231 E(VDW )=19.166 E(CDIH)=10.539 E(NOE )=59.999 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =117.064 grad(E)=0.687 E(BOND)=4.387 E(ANGL)=19.686 | | E(IMPR)=3.225 E(VDW )=19.085 E(CDIH)=10.298 E(NOE )=60.383 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =116.594 grad(E)=0.836 E(BOND)=4.347 E(ANGL)=19.353 | | E(IMPR)=3.316 E(VDW )=18.899 E(CDIH)=10.091 E(NOE )=60.588 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =116.086 grad(E)=0.796 E(BOND)=4.246 E(ANGL)=19.519 | | E(IMPR)=3.293 E(VDW )=18.631 E(CDIH)=10.133 E(NOE )=60.264 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =115.604 grad(E)=0.709 E(BOND)=4.156 E(ANGL)=19.738 | | E(IMPR)=3.230 E(VDW )=17.929 E(CDIH)=10.419 E(NOE )=60.132 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =115.088 grad(E)=0.951 E(BOND)=4.051 E(ANGL)=19.676 | | E(IMPR)=3.372 E(VDW )=17.592 E(CDIH)=10.461 E(NOE )=59.935 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =114.330 grad(E)=1.054 E(BOND)=3.833 E(ANGL)=19.238 | | E(IMPR)=3.209 E(VDW )=17.428 E(CDIH)=10.232 E(NOE )=60.390 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =113.786 grad(E)=0.727 E(BOND)=3.806 E(ANGL)=18.764 | | E(IMPR)=3.164 E(VDW )=17.717 E(CDIH)=9.996 E(NOE )=60.338 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =113.281 grad(E)=0.657 E(BOND)=4.025 E(ANGL)=18.952 | | E(IMPR)=3.195 E(VDW )=17.351 E(CDIH)=10.131 E(NOE )=59.627 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =112.709 grad(E)=0.778 E(BOND)=4.063 E(ANGL)=18.939 | | E(IMPR)=3.182 E(VDW )=17.019 E(CDIH)=10.311 E(NOE )=59.194 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =112.312 grad(E)=0.449 E(BOND)=3.894 E(ANGL)=18.944 | | E(IMPR)=3.308 E(VDW )=16.951 E(CDIH)=10.349 E(NOE )=58.867 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =112.107 grad(E)=0.447 E(BOND)=3.891 E(ANGL)=18.805 | | E(IMPR)=3.274 E(VDW )=17.081 E(CDIH)=10.364 E(NOE )=58.692 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =111.907 grad(E)=0.410 E(BOND)=3.829 E(ANGL)=18.867 | | E(IMPR)=3.292 E(VDW )=17.209 E(CDIH)=10.351 E(NOE )=58.359 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =111.573 grad(E)=0.637 E(BOND)=3.743 E(ANGL)=18.857 | | E(IMPR)=3.263 E(VDW )=16.891 E(CDIH)=10.349 E(NOE )=58.469 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =111.289 grad(E)=0.499 E(BOND)=3.795 E(ANGL)=18.860 | | E(IMPR)=3.264 E(VDW )=16.605 E(CDIH)=10.341 E(NOE )=58.424 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =111.115 grad(E)=0.482 E(BOND)=3.722 E(ANGL)=18.904 | | E(IMPR)=3.278 E(VDW )=16.650 E(CDIH)=10.415 E(NOE )=58.146 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =110.873 grad(E)=0.600 E(BOND)=3.661 E(ANGL)=18.745 | | E(IMPR)=3.283 E(VDW )=16.525 E(CDIH)=10.629 E(NOE )=58.030 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.672 grad(E)=0.512 E(BOND)=3.666 E(ANGL)=18.818 | | E(IMPR)=3.324 E(VDW )=16.384 E(CDIH)=10.652 E(NOE )=57.829 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =110.452 grad(E)=0.336 E(BOND)=3.795 E(ANGL)=19.176 | | E(IMPR)=3.319 E(VDW )=16.282 E(CDIH)=10.617 E(NOE )=57.263 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =110.258 grad(E)=0.517 E(BOND)=3.742 E(ANGL)=19.232 | | E(IMPR)=3.346 E(VDW )=16.337 E(CDIH)=10.747 E(NOE )=56.855 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.067 grad(E)=0.466 E(BOND)=3.718 E(ANGL)=18.956 | | E(IMPR)=3.314 E(VDW )=16.465 E(CDIH)=10.873 E(NOE )=56.740 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =109.918 grad(E)=0.480 E(BOND)=3.640 E(ANGL)=18.788 | | E(IMPR)=3.291 E(VDW )=16.369 E(CDIH)=11.056 E(NOE )=56.774 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =109.754 grad(E)=0.506 E(BOND)=3.690 E(ANGL)=18.633 | | E(IMPR)=3.199 E(VDW )=16.326 E(CDIH)=11.337 E(NOE )=56.568 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =109.615 grad(E)=0.429 E(BOND)=3.729 E(ANGL)=18.568 | | E(IMPR)=3.208 E(VDW )=16.396 E(CDIH)=11.355 E(NOE )=56.358 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.477 grad(E)=0.283 E(BOND)=3.592 E(ANGL)=18.561 | | E(IMPR)=3.250 E(VDW )=16.452 E(CDIH)=11.387 E(NOE )=56.235 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =109.378 grad(E)=0.361 E(BOND)=3.505 E(ANGL)=18.636 | | E(IMPR)=3.277 E(VDW )=16.543 E(CDIH)=11.383 E(NOE )=56.033 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.242 grad(E)=0.409 E(BOND)=3.534 E(ANGL)=18.573 | | E(IMPR)=3.215 E(VDW )=16.556 E(CDIH)=11.466 E(NOE )=55.897 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0001 ----------------------- | Etotal =109.103 grad(E)=0.412 E(BOND)=3.629 E(ANGL)=18.382 | | E(IMPR)=3.234 E(VDW )=16.401 E(CDIH)=11.478 E(NOE )=55.979 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =108.997 grad(E)=0.315 E(BOND)=3.692 E(ANGL)=18.371 | | E(IMPR)=3.275 E(VDW )=16.389 E(CDIH)=11.537 E(NOE )=55.734 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =108.916 grad(E)=0.326 E(BOND)=3.682 E(ANGL)=18.392 | | E(IMPR)=3.256 E(VDW )=16.380 E(CDIH)=11.538 E(NOE )=55.668 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =108.833 grad(E)=0.234 E(BOND)=3.562 E(ANGL)=18.398 | | E(IMPR)=3.281 E(VDW )=16.248 E(CDIH)=11.335 E(NOE )=56.010 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =108.738 grad(E)=0.345 E(BOND)=3.475 E(ANGL)=18.583 | | E(IMPR)=3.219 E(VDW )=16.181 E(CDIH)=11.000 E(NOE )=56.280 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =108.660 grad(E)=0.269 E(BOND)=3.501 E(ANGL)=18.505 | | E(IMPR)=3.240 E(VDW )=16.167 E(CDIH)=11.033 E(NOE )=56.214 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =108.591 grad(E)=0.304 E(BOND)=3.601 E(ANGL)=18.438 | | E(IMPR)=3.251 E(VDW )=16.182 E(CDIH)=11.195 E(NOE )=55.925 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =108.486 grad(E)=0.362 E(BOND)=3.603 E(ANGL)=18.264 | | E(IMPR)=3.261 E(VDW )=16.109 E(CDIH)=11.161 E(NOE )=56.089 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.070 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.070 E(NOE)= 40.986 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.825976E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.407 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.658 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.228 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.534 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.763 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.76277 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.363960E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.492 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.491700 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.387 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.386948 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_54.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_54.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 55.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.213540988E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.12631 -0.17565 0.29949 ang. mom. [amu A/ps] : 1246.17076 -58535.70302 107671.35460 kin. ener. [Kcal/mol] : 4.38787 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1591.896 E(kin)=812.367 temperature=1013.140 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1917.749 E(kin)=768.616 temperature=958.575 | | Etotal =1149.133 grad(E)=60.234 E(BOND)=240.396 E(ANGL)=390.849 | | E(IMPR)=75.433 E(VDW )=11.604 E(CDIH)=121.397 E(NOE )=309.453 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1800.021 E(kin)=812.384 temperature=1013.161 | | Etotal =987.637 grad(E)=55.517 E(BOND)=214.524 E(ANGL)=343.708 | | E(IMPR)=72.815 E(VDW )=13.774 E(CDIH)=98.779 E(NOE )=244.036 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1791.036 E(kin)=844.846 temperature=1053.646 | | Etotal =946.189 grad(E)=56.481 E(BOND)=180.264 E(ANGL)=414.689 | | E(IMPR)=65.364 E(VDW )=17.312 E(CDIH)=92.457 E(NOE )=176.104 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1736.997 E(kin)=793.001 temperature=988.987 | | Etotal =943.996 grad(E)=56.103 E(BOND)=198.105 E(ANGL)=366.769 | | E(IMPR)=99.645 E(VDW )=19.787 E(CDIH)=81.166 E(NOE )=178.525 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1764.076 E(kin)=819.081 temperature=1021.512 | | Etotal =944.995 grad(E)=52.585 E(BOND)=181.419 E(ANGL)=382.165 | | E(IMPR)=83.964 E(VDW )=21.031 E(CDIH)=97.554 E(NOE )=178.861 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1733.373 E(kin)=773.543 temperature=964.720 | | Etotal =959.830 grad(E)=57.488 E(BOND)=228.461 E(ANGL)=372.148 | | E(IMPR)=106.947 E(VDW )=21.479 E(CDIH)=89.247 E(NOE )=141.547 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1654.636 E(kin)=773.651 temperature=964.855 | | Etotal =880.985 grad(E)=55.705 E(BOND)=208.830 E(ANGL)=361.369 | | E(IMPR)=69.424 E(VDW )=19.791 E(CDIH)=84.695 E(NOE )=136.875 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1626.098 E(kin)=773.632 temperature=964.831 | | Etotal =852.465 grad(E)=55.126 E(BOND)=199.510 E(ANGL)=327.741 | | E(IMPR)=79.775 E(VDW )=19.440 E(CDIH)=80.973 E(NOE )=145.027 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1659.836 E(kin)=779.689 temperature=972.385 | | Etotal =880.147 grad(E)=55.927 E(BOND)=180.450 E(ANGL)=387.688 | | E(IMPR)=86.471 E(VDW )=20.178 E(CDIH)=86.911 E(NOE )=118.449 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1717.498 E(kin)=822.734 temperature=1026.068 | | Etotal =894.764 grad(E)=55.084 E(BOND)=174.826 E(ANGL)=381.142 | | E(IMPR)=106.583 E(VDW )=17.456 E(CDIH)=90.843 E(NOE )=123.914 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1703.507 E(kin)=804.511 temperature=1003.342 | | Etotal =898.996 grad(E)=55.532 E(BOND)=190.174 E(ANGL)=400.513 | | E(IMPR)=83.019 E(VDW )=14.859 E(CDIH)=77.110 E(NOE )=133.320 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1660.803 E(kin)=816.439 temperature=1018.217 | | Etotal =844.364 grad(E)=54.564 E(BOND)=190.888 E(ANGL)=356.972 | | E(IMPR)=96.863 E(VDW )=13.927 E(CDIH)=66.538 E(NOE )=119.176 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1590.538 E(kin)=801.697 temperature=999.832 | | Etotal =788.841 grad(E)=56.302 E(BOND)=201.806 E(ANGL)=301.572 | | E(IMPR)=92.265 E(VDW )=16.018 E(CDIH)=77.617 E(NOE )=99.563 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1593.939 E(kin)=767.546 temperature=957.241 | | Etotal =826.392 grad(E)=54.354 E(BOND)=183.019 E(ANGL)=367.061 | | E(IMPR)=77.974 E(VDW )=18.880 E(CDIH)=80.771 E(NOE )=98.688 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1598.458 E(kin)=799.584 temperature=997.197 | | Etotal =798.874 grad(E)=54.032 E(BOND)=186.852 E(ANGL)=349.516 | | E(IMPR)=73.096 E(VDW )=20.647 E(CDIH)=81.637 E(NOE )=87.125 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1627.572 E(kin)=770.447 temperature=960.859 | | Etotal =857.126 grad(E)=55.579 E(BOND)=234.505 E(ANGL)=329.497 | | E(IMPR)=86.062 E(VDW )=22.423 E(CDIH)=113.424 E(NOE )=71.214 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1600.044 E(kin)=807.222 temperature=1006.723 | | Etotal =792.822 grad(E)=54.780 E(BOND)=190.917 E(ANGL)=333.346 | | E(IMPR)=102.522 E(VDW )=22.129 E(CDIH)=99.662 E(NOE )=44.247 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1568.790 E(kin)=806.428 temperature=1005.732 | | Etotal =762.363 grad(E)=55.916 E(BOND)=199.010 E(ANGL)=295.403 | | E(IMPR)=114.373 E(VDW )=23.365 E(CDIH)=85.248 E(NOE )=44.964 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1574.465 E(kin)=830.132 temperature=1035.294 | | Etotal =744.333 grad(E)=52.203 E(BOND)=184.106 E(ANGL)=324.362 | | E(IMPR)=92.582 E(VDW )=23.008 E(CDIH)=93.838 E(NOE )=26.437 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1563.661 E(kin)=833.783 temperature=1039.848 | | Etotal =729.878 grad(E)=54.625 E(BOND)=174.130 E(ANGL)=343.277 | | E(IMPR)=87.936 E(VDW )=17.686 E(CDIH)=82.483 E(NOE )=24.365 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1514.903 E(kin)=790.871 temperature=986.331 | | Etotal =724.031 grad(E)=51.191 E(BOND)=196.698 E(ANGL)=305.380 | | E(IMPR)=86.016 E(VDW )=19.462 E(CDIH)=91.597 E(NOE )=24.878 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1551.718 E(kin)=790.101 temperature=985.370 | | Etotal =761.617 grad(E)=53.070 E(BOND)=174.301 E(ANGL)=349.831 | | E(IMPR)=93.857 E(VDW )=23.488 E(CDIH)=90.031 E(NOE )=30.110 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1574.017 E(kin)=827.766 temperature=1032.344 | | Etotal =746.251 grad(E)=51.733 E(BOND)=174.772 E(ANGL)=330.032 | | E(IMPR)=94.040 E(VDW )=23.135 E(CDIH)=94.406 E(NOE )=29.866 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1566.979 E(kin)=819.628 temperature=1022.194 | | Etotal =747.351 grad(E)=53.490 E(BOND)=177.738 E(ANGL)=327.168 | | E(IMPR)=96.805 E(VDW )=24.430 E(CDIH)=106.132 E(NOE )=15.078 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1594.394 E(kin)=800.528 temperature=998.375 | | Etotal =793.866 grad(E)=56.080 E(BOND)=184.008 E(ANGL)=357.226 | | E(IMPR)=107.299 E(VDW )=23.898 E(CDIH)=95.336 E(NOE )=26.099 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1627.146 E(kin)=822.548 temperature=1025.837 | | Etotal =804.598 grad(E)=54.195 E(BOND)=196.618 E(ANGL)=342.289 | | E(IMPR)=105.636 E(VDW )=27.251 E(CDIH)=109.485 E(NOE )=23.319 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1610.997 E(kin)=830.177 temperature=1035.351 | | Etotal =780.820 grad(E)=52.908 E(BOND)=187.829 E(ANGL)=304.762 | | E(IMPR)=110.857 E(VDW )=27.410 E(CDIH)=124.337 E(NOE )=25.626 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1600.157 E(kin)=829.607 temperature=1034.640 | | Etotal =770.550 grad(E)=56.399 E(BOND)=210.975 E(ANGL)=324.016 | | E(IMPR)=88.567 E(VDW )=30.310 E(CDIH)=105.706 E(NOE )=10.976 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1537.874 E(kin)=792.872 temperature=988.826 | | Etotal =745.002 grad(E)=54.287 E(BOND)=185.424 E(ANGL)=328.221 | | E(IMPR)=110.366 E(VDW )=30.362 E(CDIH)=75.343 E(NOE )=15.285 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1566.890 E(kin)=808.032 temperature=1007.733 | | Etotal =758.858 grad(E)=53.148 E(BOND)=182.484 E(ANGL)=348.871 | | E(IMPR)=90.339 E(VDW )=31.775 E(CDIH)=61.793 E(NOE )=43.596 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1604.074 E(kin)=806.675 temperature=1006.041 | | Etotal =797.399 grad(E)=54.341 E(BOND)=203.003 E(ANGL)=369.022 | | E(IMPR)=108.325 E(VDW )=33.136 E(CDIH)=62.900 E(NOE )=21.013 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1593.719 E(kin)=823.907 temperature=1027.532 | | Etotal =769.812 grad(E)=54.865 E(BOND)=189.722 E(ANGL)=356.777 | | E(IMPR)=109.231 E(VDW )=29.945 E(CDIH)=63.813 E(NOE )=20.324 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1538.117 E(kin)=827.335 temperature=1031.806 | | Etotal =710.782 grad(E)=53.424 E(BOND)=203.650 E(ANGL)=328.921 | | E(IMPR)=75.850 E(VDW )=26.740 E(CDIH)=57.527 E(NOE )=18.094 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1557.110 E(kin)=779.064 temperature=971.605 | | Etotal =778.046 grad(E)=54.103 E(BOND)=203.336 E(ANGL)=346.756 | | E(IMPR)=112.645 E(VDW )=25.853 E(CDIH)=58.700 E(NOE )=30.755 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1547.228 E(kin)=817.579 temperature=1019.640 | | Etotal =729.649 grad(E)=54.419 E(BOND)=213.653 E(ANGL)=318.506 | | E(IMPR)=84.843 E(VDW )=22.209 E(CDIH)=54.610 E(NOE )=35.828 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1516.805 E(kin)=808.198 temperature=1007.940 | | Etotal =708.607 grad(E)=54.971 E(BOND)=195.392 E(ANGL)=328.434 | | E(IMPR)=81.710 E(VDW )=25.398 E(CDIH)=57.275 E(NOE )=20.398 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1527.753 E(kin)=808.402 temperature=1008.194 | | Etotal =719.351 grad(E)=55.784 E(BOND)=205.346 E(ANGL)=314.878 | | E(IMPR)=100.316 E(VDW )=29.916 E(CDIH)=51.602 E(NOE )=17.292 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1543.010 E(kin)=802.935 temperature=1001.376 | | Etotal =740.075 grad(E)=56.088 E(BOND)=203.641 E(ANGL)=311.075 | | E(IMPR)=106.559 E(VDW )=29.633 E(CDIH)=53.840 E(NOE )=35.328 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1543.405 E(kin)=818.206 temperature=1020.421 | | Etotal =725.198 grad(E)=55.062 E(BOND)=207.625 E(ANGL)=311.999 | | E(IMPR)=81.787 E(VDW )=30.239 E(CDIH)=61.894 E(NOE )=31.655 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1547.890 E(kin)=811.363 temperature=1011.887 | | Etotal =736.528 grad(E)=56.420 E(BOND)=185.829 E(ANGL)=334.927 | | E(IMPR)=93.426 E(VDW )=27.042 E(CDIH)=54.109 E(NOE )=41.196 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1556.569 E(kin)=798.597 temperature=995.965 | | Etotal =757.973 grad(E)=57.030 E(BOND)=217.429 E(ANGL)=325.788 | | E(IMPR)=94.173 E(VDW )=23.761 E(CDIH)=61.902 E(NOE )=34.920 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1546.390 E(kin)=823.793 temperature=1027.389 | | Etotal =722.596 grad(E)=56.297 E(BOND)=213.373 E(ANGL)=315.882 | | E(IMPR)=82.941 E(VDW )=21.280 E(CDIH)=63.801 E(NOE )=25.319 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1514.562 E(kin)=836.870 temperature=1043.698 | | Etotal =677.692 grad(E)=55.031 E(BOND)=181.006 E(ANGL)=328.498 | | E(IMPR)=70.873 E(VDW )=20.600 E(CDIH)=55.753 E(NOE )=20.962 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1488.128 E(kin)=804.407 temperature=1003.212 | | Etotal =683.721 grad(E)=56.112 E(BOND)=188.684 E(ANGL)=319.090 | | E(IMPR)=81.155 E(VDW )=20.017 E(CDIH)=42.911 E(NOE )=31.863 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1519.456 E(kin)=780.989 temperature=974.007 | | Etotal =738.466 grad(E)=55.698 E(BOND)=190.913 E(ANGL)=350.504 | | E(IMPR)=100.141 E(VDW )=19.619 E(CDIH)=37.825 E(NOE )=39.464 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1483.481 E(kin)=759.997 temperature=947.827 | | Etotal =723.484 grad(E)=56.289 E(BOND)=207.124 E(ANGL)=338.927 | | E(IMPR)=86.603 E(VDW )=20.407 E(CDIH)=41.973 E(NOE )=28.450 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1503.161 E(kin)=817.147 temperature=1019.100 | | Etotal =686.014 grad(E)=56.271 E(BOND)=193.989 E(ANGL)=340.631 | | E(IMPR)=67.303 E(VDW )=22.307 E(CDIH)=41.535 E(NOE )=20.248 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1491.004 E(kin)=790.075 temperature=985.338 | | Etotal =700.929 grad(E)=57.406 E(BOND)=216.895 E(ANGL)=319.555 | | E(IMPR)=78.756 E(VDW )=24.165 E(CDIH)=40.031 E(NOE )=21.526 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1524.878 E(kin)=752.025 temperature=937.885 | | Etotal =772.853 grad(E)=59.230 E(BOND)=234.228 E(ANGL)=348.231 | | E(IMPR)=83.774 E(VDW )=26.532 E(CDIH)=53.060 E(NOE )=27.028 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1519.405 E(kin)=833.652 temperature=1039.685 | | Etotal =685.753 grad(E)=54.219 E(BOND)=190.544 E(ANGL)=316.234 | | E(IMPR)=68.971 E(VDW )=28.236 E(CDIH)=63.811 E(NOE )=17.958 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1529.474 E(kin)=801.581 temperature=999.687 | | Etotal =727.893 grad(E)=59.418 E(BOND)=224.285 E(ANGL)=315.637 | | E(IMPR)=69.338 E(VDW )=28.862 E(CDIH)=66.010 E(NOE )=23.761 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1536.305 E(kin)=817.655 temperature=1019.734 | | Etotal =718.650 grad(E)=56.554 E(BOND)=215.511 E(ANGL)=301.347 | | E(IMPR)=94.854 E(VDW )=29.440 E(CDIH)=66.526 E(NOE )=10.973 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1509.836 E(kin)=769.471 temperature=959.641 | | Etotal =740.365 grad(E)=56.878 E(BOND)=203.164 E(ANGL)=356.486 | | E(IMPR)=75.715 E(VDW )=29.876 E(CDIH)=64.309 E(NOE )=10.816 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1516.748 E(kin)=770.841 temperature=961.350 | | Etotal =745.907 grad(E)=59.715 E(BOND)=204.966 E(ANGL)=366.576 | | E(IMPR)=70.713 E(VDW )=29.807 E(CDIH)=49.830 E(NOE )=24.014 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1506.164 E(kin)=799.166 temperature=996.676 | | Etotal =706.997 grad(E)=55.385 E(BOND)=214.164 E(ANGL)=315.541 | | E(IMPR)=83.546 E(VDW )=28.195 E(CDIH)=40.670 E(NOE )=24.882 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1523.531 E(kin)=796.942 temperature=993.903 | | Etotal =726.589 grad(E)=56.423 E(BOND)=193.005 E(ANGL)=359.841 | | E(IMPR)=83.498 E(VDW )=26.996 E(CDIH)=37.891 E(NOE )=25.359 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1500.993 E(kin)=806.807 temperature=1006.205 | | Etotal =694.186 grad(E)=56.403 E(BOND)=218.256 E(ANGL)=302.384 | | E(IMPR)=81.642 E(VDW )=27.238 E(CDIH)=40.890 E(NOE )=23.776 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1524.625 E(kin)=775.987 temperature=967.768 | | Etotal =748.638 grad(E)=56.993 E(BOND)=225.254 E(ANGL)=359.047 | | E(IMPR)=57.998 E(VDW )=25.816 E(CDIH)=41.866 E(NOE )=38.658 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1530.977 E(kin)=767.023 temperature=956.588 | | Etotal =763.954 grad(E)=56.905 E(BOND)=229.081 E(ANGL)=356.569 | | E(IMPR)=76.416 E(VDW )=25.242 E(CDIH)=52.557 E(NOE )=24.090 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1522.359 E(kin)=812.309 temperature=1013.066 | | Etotal =710.051 grad(E)=54.815 E(BOND)=211.232 E(ANGL)=341.580 | | E(IMPR)=64.388 E(VDW )=20.500 E(CDIH)=53.477 E(NOE )=18.873 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1510.295 E(kin)=767.838 temperature=957.605 | | Etotal =742.457 grad(E)=55.817 E(BOND)=206.397 E(ANGL)=372.721 | | E(IMPR)=79.417 E(VDW )=16.943 E(CDIH)=38.750 E(NOE )=28.228 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1482.976 E(kin)=788.482 temperature=983.352 | | Etotal =694.494 grad(E)=56.413 E(BOND)=195.445 E(ANGL)=320.288 | | E(IMPR)=92.581 E(VDW )=16.320 E(CDIH)=44.150 E(NOE )=25.709 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1537.334 E(kin)=803.617 temperature=1002.226 | | Etotal =733.717 grad(E)=55.353 E(BOND)=194.007 E(ANGL)=354.906 | | E(IMPR)=83.435 E(VDW )=18.235 E(CDIH)=46.685 E(NOE )=36.450 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1504.493 E(kin)=799.661 temperature=997.293 | | Etotal =704.832 grad(E)=55.211 E(BOND)=233.984 E(ANGL)=309.542 | | E(IMPR)=84.742 E(VDW )=19.625 E(CDIH)=40.039 E(NOE )=16.900 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1506.450 E(kin)=804.426 temperature=1003.236 | | Etotal =702.024 grad(E)=57.382 E(BOND)=216.498 E(ANGL)=326.678 | | E(IMPR)=78.890 E(VDW )=19.389 E(CDIH)=30.461 E(NOE )=30.109 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1508.080 E(kin)=797.441 temperature=994.524 | | Etotal =710.639 grad(E)=57.829 E(BOND)=199.900 E(ANGL)=328.192 | | E(IMPR)=84.072 E(VDW )=20.991 E(CDIH)=39.650 E(NOE )=37.835 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1526.778 E(kin)=805.020 temperature=1003.977 | | Etotal =721.758 grad(E)=54.032 E(BOND)=211.966 E(ANGL)=342.765 | | E(IMPR)=79.386 E(VDW )=21.836 E(CDIH)=38.749 E(NOE )=27.054 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1543.942 E(kin)=806.874 temperature=1006.289 | | Etotal =737.067 grad(E)=56.218 E(BOND)=210.865 E(ANGL)=373.013 | | E(IMPR)=64.206 E(VDW )=21.867 E(CDIH)=48.866 E(NOE )=18.250 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1506.311 E(kin)=804.930 temperature=1003.864 | | Etotal =701.381 grad(E)=56.964 E(BOND)=213.277 E(ANGL)=335.455 | | E(IMPR)=62.669 E(VDW )=19.196 E(CDIH)=44.053 E(NOE )=26.732 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1500.028 E(kin)=767.055 temperature=956.628 | | Etotal =732.974 grad(E)=56.277 E(BOND)=205.117 E(ANGL)=358.759 | | E(IMPR)=89.976 E(VDW )=19.437 E(CDIH)=37.018 E(NOE )=22.667 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1515.855 E(kin)=821.930 temperature=1025.066 | | Etotal =693.924 grad(E)=55.719 E(BOND)=214.675 E(ANGL)=335.619 | | E(IMPR)=62.087 E(VDW )=16.953 E(CDIH)=39.313 E(NOE )=25.278 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1527.423 E(kin)=815.839 temperature=1017.469 | | Etotal =711.584 grad(E)=53.186 E(BOND)=186.788 E(ANGL)=325.524 | | E(IMPR)=98.438 E(VDW )=18.704 E(CDIH)=56.594 E(NOE )=25.535 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1530.225 E(kin)=836.611 temperature=1043.375 | | Etotal =693.614 grad(E)=54.223 E(BOND)=178.891 E(ANGL)=340.603 | | E(IMPR)=77.142 E(VDW )=20.500 E(CDIH)=61.996 E(NOE )=14.481 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1540.623 E(kin)=792.254 temperature=988.055 | | Etotal =748.369 grad(E)=57.908 E(BOND)=233.465 E(ANGL)=330.215 | | E(IMPR)=93.784 E(VDW )=21.399 E(CDIH)=55.946 E(NOE )=13.560 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1541.796 E(kin)=769.282 temperature=959.406 | | Etotal =772.514 grad(E)=59.330 E(BOND)=220.515 E(ANGL)=392.267 | | E(IMPR)=73.253 E(VDW )=20.361 E(CDIH)=50.877 E(NOE )=15.240 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1525.859 E(kin)=798.176 temperature=995.441 | | Etotal =727.682 grad(E)=57.897 E(BOND)=219.896 E(ANGL)=339.103 | | E(IMPR)=77.100 E(VDW )=16.979 E(CDIH)=46.689 E(NOE )=27.916 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1528.790 E(kin)=822.683 temperature=1026.005 | | Etotal =706.107 grad(E)=54.374 E(BOND)=203.978 E(ANGL)=333.862 | | E(IMPR)=78.010 E(VDW )=16.234 E(CDIH)=51.742 E(NOE )=22.280 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1541.336 E(kin)=785.843 temperature=980.060 | | Etotal =755.493 grad(E)=58.757 E(BOND)=212.511 E(ANGL)=396.516 | | E(IMPR)=63.439 E(VDW )=17.021 E(CDIH)=44.867 E(NOE )=21.138 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1552.212 E(kin)=832.418 temperature=1038.145 | | Etotal =719.794 grad(E)=55.280 E(BOND)=202.155 E(ANGL)=340.711 | | E(IMPR)=71.131 E(VDW )=18.462 E(CDIH)=48.638 E(NOE )=38.698 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1550.295 E(kin)=791.120 temperature=986.641 | | Etotal =759.175 grad(E)=58.258 E(BOND)=204.296 E(ANGL)=377.024 | | E(IMPR)=95.861 E(VDW )=20.229 E(CDIH)=36.844 E(NOE )=24.921 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1540.326 E(kin)=805.813 temperature=1004.965 | | Etotal =734.513 grad(E)=58.756 E(BOND)=209.699 E(ANGL)=372.648 | | E(IMPR)=73.803 E(VDW )=24.171 E(CDIH)=30.003 E(NOE )=24.190 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1572.276 E(kin)=778.461 temperature=970.854 | | Etotal =793.815 grad(E)=60.141 E(BOND)=236.361 E(ANGL)=369.964 | | E(IMPR)=100.616 E(VDW )=27.673 E(CDIH)=31.197 E(NOE )=28.005 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1558.689 E(kin)=797.586 temperature=994.705 | | Etotal =761.103 grad(E)=57.494 E(BOND)=203.949 E(ANGL)=381.389 | | E(IMPR)=84.880 E(VDW )=27.483 E(CDIH)=38.829 E(NOE )=24.575 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1559.975 E(kin)=790.543 temperature=985.921 | | Etotal =769.432 grad(E)=57.784 E(BOND)=242.934 E(ANGL)=342.576 | | E(IMPR)=82.137 E(VDW )=24.259 E(CDIH)=36.037 E(NOE )=41.490 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1533.294 E(kin)=820.176 temperature=1022.878 | | Etotal =713.118 grad(E)=57.342 E(BOND)=196.660 E(ANGL)=348.798 | | E(IMPR)=91.179 E(VDW )=20.808 E(CDIH)=37.993 E(NOE )=17.680 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1540.059 E(kin)=805.238 temperature=1004.248 | | Etotal =734.821 grad(E)=59.043 E(BOND)=230.477 E(ANGL)=348.355 | | E(IMPR)=89.539 E(VDW )=20.443 E(CDIH)=36.718 E(NOE )=9.290 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1517.178 E(kin)=801.132 temperature=999.128 | | Etotal =716.046 grad(E)=59.699 E(BOND)=214.330 E(ANGL)=346.265 | | E(IMPR)=87.575 E(VDW )=20.766 E(CDIH)=32.728 E(NOE )=14.381 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1528.243 E(kin)=778.566 temperature=970.985 | | Etotal =749.677 grad(E)=58.252 E(BOND)=205.127 E(ANGL)=378.856 | | E(IMPR)=90.024 E(VDW )=22.153 E(CDIH)=41.489 E(NOE )=12.028 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1520.680 E(kin)=783.277 temperature=976.860 | | Etotal =737.403 grad(E)=58.267 E(BOND)=218.005 E(ANGL)=365.734 | | E(IMPR)=75.159 E(VDW )=21.849 E(CDIH)=47.290 E(NOE )=9.365 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1519.147 E(kin)=786.461 temperature=980.831 | | Etotal =732.686 grad(E)=60.429 E(BOND)=226.793 E(ANGL)=335.638 | | E(IMPR)=72.461 E(VDW )=21.179 E(CDIH)=56.248 E(NOE )=20.368 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1534.258 E(kin)=798.676 temperature=996.065 | | Etotal =735.581 grad(E)=61.241 E(BOND)=243.202 E(ANGL)=326.363 | | E(IMPR)=78.913 E(VDW )=19.113 E(CDIH)=51.377 E(NOE )=16.613 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1537.926 E(kin)=810.040 temperature=1010.237 | | Etotal =727.887 grad(E)=58.610 E(BOND)=208.537 E(ANGL)=365.015 | | E(IMPR)=71.436 E(VDW )=18.966 E(CDIH)=37.462 E(NOE )=26.469 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1517.947 E(kin)=813.711 temperature=1014.815 | | Etotal =704.236 grad(E)=56.887 E(BOND)=184.471 E(ANGL)=372.294 | | E(IMPR)=71.208 E(VDW )=20.023 E(CDIH)=42.322 E(NOE )=13.918 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1508.933 E(kin)=803.588 temperature=1002.190 | | Etotal =705.345 grad(E)=60.176 E(BOND)=220.658 E(ANGL)=326.566 | | E(IMPR)=83.391 E(VDW )=21.707 E(CDIH)=40.228 E(NOE )=12.794 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1513.168 E(kin)=779.787 temperature=972.507 | | Etotal =733.381 grad(E)=60.732 E(BOND)=228.530 E(ANGL)=349.028 | | E(IMPR)=71.117 E(VDW )=21.859 E(CDIH)=42.624 E(NOE )=20.223 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1525.646 E(kin)=800.519 temperature=998.363 | | Etotal =725.127 grad(E)=60.872 E(BOND)=232.839 E(ANGL)=346.835 | | E(IMPR)=72.014 E(VDW )=22.241 E(CDIH)=36.659 E(NOE )=14.540 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1532.693 E(kin)=823.744 temperature=1027.328 | | Etotal =708.949 grad(E)=59.028 E(BOND)=220.023 E(ANGL)=340.949 | | E(IMPR)=74.877 E(VDW )=18.350 E(CDIH)=35.538 E(NOE )=19.212 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1514.166 E(kin)=765.922 temperature=955.215 | | Etotal =748.244 grad(E)=62.429 E(BOND)=267.786 E(ANGL)=341.565 | | E(IMPR)=71.905 E(VDW )=16.078 E(CDIH)=29.789 E(NOE )=21.122 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1467.749 E(kin)=787.473 temperature=982.092 | | Etotal =680.276 grad(E)=57.448 E(BOND)=197.306 E(ANGL)=340.011 | | E(IMPR)=85.406 E(VDW )=15.884 E(CDIH)=23.199 E(NOE )=18.470 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1503.418 E(kin)=794.167 temperature=990.442 | | Etotal =709.250 grad(E)=59.897 E(BOND)=235.902 E(ANGL)=337.611 | | E(IMPR)=72.550 E(VDW )=16.537 E(CDIH)=31.925 E(NOE )=14.726 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1515.077 E(kin)=795.910 temperature=992.615 | | Etotal =719.167 grad(E)=59.812 E(BOND)=231.082 E(ANGL)=348.103 | | E(IMPR)=65.900 E(VDW )=16.275 E(CDIH)=40.966 E(NOE )=16.841 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1503.602 E(kin)=796.320 temperature=993.126 | | Etotal =707.282 grad(E)=58.561 E(BOND)=238.102 E(ANGL)=332.432 | | E(IMPR)=67.089 E(VDW )=15.752 E(CDIH)=29.319 E(NOE )=24.589 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1494.299 E(kin)=795.868 temperature=992.563 | | Etotal =698.431 grad(E)=59.363 E(BOND)=234.652 E(ANGL)=338.421 | | E(IMPR)=62.699 E(VDW )=14.308 E(CDIH)=27.829 E(NOE )=20.522 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1487.441 E(kin)=762.147 temperature=950.507 | | Etotal =725.295 grad(E)=60.860 E(BOND)=188.970 E(ANGL)=388.450 | | E(IMPR)=67.902 E(VDW )=14.446 E(CDIH)=35.877 E(NOE )=29.649 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1514.324 E(kin)=777.997 temperature=970.275 | | Etotal =736.327 grad(E)=58.224 E(BOND)=230.299 E(ANGL)=349.583 | | E(IMPR)=90.765 E(VDW )=15.312 E(CDIH)=37.759 E(NOE )=12.609 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1498.720 E(kin)=777.082 temperature=969.134 | | Etotal =721.638 grad(E)=58.132 E(BOND)=204.341 E(ANGL)=362.897 | | E(IMPR)=78.377 E(VDW )=15.460 E(CDIH)=42.978 E(NOE )=17.584 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1504.119 E(kin)=800.811 temperature=998.727 | | Etotal =703.308 grad(E)=57.805 E(BOND)=229.286 E(ANGL)=307.031 | | E(IMPR)=76.077 E(VDW )=15.582 E(CDIH)=56.012 E(NOE )=19.320 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1540.857 E(kin)=764.478 temperature=953.414 | | Etotal =776.379 grad(E)=60.080 E(BOND)=243.431 E(ANGL)=375.753 | | E(IMPR)=77.199 E(VDW )=15.243 E(CDIH)=50.548 E(NOE )=14.204 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1519.600 E(kin)=814.477 temperature=1015.771 | | Etotal =705.123 grad(E)=57.398 E(BOND)=205.420 E(ANGL)=352.136 | | E(IMPR)=87.502 E(VDW )=13.168 E(CDIH)=30.294 E(NOE )=16.603 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1555.282 E(kin)=828.534 temperature=1033.301 | | Etotal =726.748 grad(E)=57.062 E(BOND)=194.419 E(ANGL)=371.740 | | E(IMPR)=83.898 E(VDW )=12.578 E(CDIH)=30.253 E(NOE )=33.861 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1550.169 E(kin)=759.356 temperature=947.026 | | Etotal =790.813 grad(E)=59.784 E(BOND)=221.755 E(ANGL)=398.914 | | E(IMPR)=89.659 E(VDW )=15.870 E(CDIH)=41.359 E(NOE )=23.256 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1548.133 E(kin)=808.019 temperature=1007.716 | | Etotal =740.114 grad(E)=59.380 E(BOND)=209.006 E(ANGL)=378.718 | | E(IMPR)=67.354 E(VDW )=17.684 E(CDIH)=51.403 E(NOE )=15.950 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1516.623 E(kin)=840.909 temperature=1048.735 | | Etotal =675.714 grad(E)=57.569 E(BOND)=187.434 E(ANGL)=348.878 | | E(IMPR)=63.282 E(VDW )=17.113 E(CDIH)=44.659 E(NOE )=14.348 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1529.675 E(kin)=805.148 temperature=1004.136 | | Etotal =724.527 grad(E)=57.687 E(BOND)=232.700 E(ANGL)=336.301 | | E(IMPR)=76.110 E(VDW )=16.839 E(CDIH)=51.449 E(NOE )=11.128 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1522.984 E(kin)=811.377 temperature=1011.905 | | Etotal =711.606 grad(E)=55.984 E(BOND)=187.915 E(ANGL)=356.780 | | E(IMPR)=86.238 E(VDW )=16.250 E(CDIH)=49.807 E(NOE )=14.616 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1528.598 E(kin)=805.842 temperature=1005.002 | | Etotal =722.756 grad(E)=57.607 E(BOND)=220.319 E(ANGL)=358.738 | | E(IMPR)=77.005 E(VDW )=17.627 E(CDIH)=33.851 E(NOE )=15.215 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1548.539 E(kin)=822.544 temperature=1025.831 | | Etotal =725.995 grad(E)=57.682 E(BOND)=189.584 E(ANGL)=403.969 | | E(IMPR)=69.531 E(VDW )=18.399 E(CDIH)=34.903 E(NOE )=9.610 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1542.893 E(kin)=797.779 temperature=994.946 | | Etotal =745.114 grad(E)=59.116 E(BOND)=228.054 E(ANGL)=353.320 | | E(IMPR)=86.137 E(VDW )=18.499 E(CDIH)=43.982 E(NOE )=15.121 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1551.038 E(kin)=828.566 temperature=1033.342 | | Etotal =722.472 grad(E)=57.486 E(BOND)=206.618 E(ANGL)=337.190 | | E(IMPR)=79.879 E(VDW )=20.899 E(CDIH)=48.271 E(NOE )=29.616 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1552.085 E(kin)=779.527 temperature=972.183 | | Etotal =772.558 grad(E)=58.475 E(BOND)=230.327 E(ANGL)=367.214 | | E(IMPR)=82.677 E(VDW )=22.459 E(CDIH)=43.134 E(NOE )=26.747 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1531.932 E(kin)=811.589 temperature=1012.169 | | Etotal =720.344 grad(E)=58.590 E(BOND)=225.741 E(ANGL)=333.869 | | E(IMPR)=86.209 E(VDW )=21.521 E(CDIH)=43.712 E(NOE )=9.291 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1532.445 E(kin)=772.075 temperature=962.889 | | Etotal =760.371 grad(E)=57.799 E(BOND)=232.442 E(ANGL)=372.142 | | E(IMPR)=81.403 E(VDW )=18.844 E(CDIH)=39.282 E(NOE )=16.258 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1559.298 E(kin)=784.299 temperature=978.134 | | Etotal =775.000 grad(E)=62.042 E(BOND)=245.686 E(ANGL)=362.360 | | E(IMPR)=73.226 E(VDW )=18.821 E(CDIH)=47.788 E(NOE )=27.118 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1555.228 E(kin)=804.986 temperature=1003.934 | | Etotal =750.242 grad(E)=61.349 E(BOND)=222.251 E(ANGL)=360.946 | | E(IMPR)=66.395 E(VDW )=19.937 E(CDIH)=61.398 E(NOE )=19.314 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1560.356 E(kin)=800.175 temperature=997.934 | | Etotal =760.181 grad(E)=61.034 E(BOND)=205.100 E(ANGL)=369.784 | | E(IMPR)=89.971 E(VDW )=18.767 E(CDIH)=57.865 E(NOE )=18.693 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1577.096 E(kin)=789.010 temperature=984.009 | | Etotal =788.086 grad(E)=62.137 E(BOND)=239.403 E(ANGL)=362.622 | | E(IMPR)=93.873 E(VDW )=16.533 E(CDIH)=57.872 E(NOE )=17.784 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1551.189 E(kin)=807.963 temperature=1007.647 | | Etotal =743.226 grad(E)=59.548 E(BOND)=244.603 E(ANGL)=357.381 | | E(IMPR)=75.167 E(VDW )=16.452 E(CDIH)=37.933 E(NOE )=11.689 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1523.489 E(kin)=773.988 temperature=965.275 | | Etotal =749.501 grad(E)=61.097 E(BOND)=208.634 E(ANGL)=380.418 | | E(IMPR)=82.934 E(VDW )=16.222 E(CDIH)=31.209 E(NOE )=30.085 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1540.400 E(kin)=790.965 temperature=986.448 | | Etotal =749.435 grad(E)=60.198 E(BOND)=229.992 E(ANGL)=345.814 | | E(IMPR)=82.690 E(VDW )=16.790 E(CDIH)=45.401 E(NOE )=28.748 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1536.378 E(kin)=799.073 temperature=996.559 | | Etotal =737.305 grad(E)=60.055 E(BOND)=242.068 E(ANGL)=335.054 | | E(IMPR)=73.150 E(VDW )=17.066 E(CDIH)=46.288 E(NOE )=23.679 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1556.188 E(kin)=802.671 temperature=1001.047 | | Etotal =753.517 grad(E)=59.850 E(BOND)=225.424 E(ANGL)=358.352 | | E(IMPR)=88.825 E(VDW )=17.855 E(CDIH)=45.564 E(NOE )=17.497 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1540.444 E(kin)=809.592 temperature=1009.679 | | Etotal =730.852 grad(E)=60.718 E(BOND)=228.614 E(ANGL)=343.161 | | E(IMPR)=77.396 E(VDW )=16.755 E(CDIH)=44.396 E(NOE )=20.529 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1553.560 E(kin)=817.056 temperature=1018.987 | | Etotal =736.505 grad(E)=61.041 E(BOND)=222.019 E(ANGL)=342.862 | | E(IMPR)=72.083 E(VDW )=16.444 E(CDIH)=52.287 E(NOE )=30.810 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1539.343 E(kin)=823.194 temperature=1026.643 | | Etotal =716.149 grad(E)=57.263 E(BOND)=216.915 E(ANGL)=325.371 | | E(IMPR)=93.200 E(VDW )=17.098 E(CDIH)=47.168 E(NOE )=16.398 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1563.502 E(kin)=821.006 temperature=1023.913 | | Etotal =742.496 grad(E)=62.103 E(BOND)=241.458 E(ANGL)=326.467 | | E(IMPR)=76.796 E(VDW )=20.453 E(CDIH)=49.141 E(NOE )=28.181 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1539.511 E(kin)=823.479 temperature=1026.998 | | Etotal =716.032 grad(E)=61.129 E(BOND)=213.880 E(ANGL)=341.405 | | E(IMPR)=66.246 E(VDW )=23.105 E(CDIH)=48.842 E(NOE )=22.553 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1536.504 E(kin)=767.370 temperature=957.021 | | Etotal =769.134 grad(E)=65.384 E(BOND)=247.206 E(ANGL)=357.962 | | E(IMPR)=66.668 E(VDW )=24.211 E(CDIH)=45.057 E(NOE )=28.031 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1548.854 E(kin)=792.174 temperature=987.955 | | Etotal =756.681 grad(E)=61.957 E(BOND)=237.559 E(ANGL)=363.652 | | E(IMPR)=68.760 E(VDW )=24.973 E(CDIH)=45.287 E(NOE )=16.449 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1594.889 E(kin)=780.720 temperature=973.671 | | Etotal =814.169 grad(E)=65.195 E(BOND)=233.307 E(ANGL)=384.384 | | E(IMPR)=97.921 E(VDW )=28.184 E(CDIH)=52.840 E(NOE )=17.533 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1562.702 E(kin)=790.323 temperature=985.647 | | Etotal =772.379 grad(E)=65.798 E(BOND)=235.356 E(ANGL)=339.085 | | E(IMPR)=77.323 E(VDW )=31.303 E(CDIH)=54.011 E(NOE )=35.300 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1551.313 E(kin)=766.780 temperature=956.285 | | Etotal =784.533 grad(E)=63.583 E(BOND)=278.363 E(ANGL)=314.611 | | E(IMPR)=67.804 E(VDW )=34.776 E(CDIH)=62.456 E(NOE )=26.523 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1581.724 E(kin)=823.816 temperature=1027.418 | | Etotal =757.908 grad(E)=59.604 E(BOND)=236.285 E(ANGL)=330.032 | | E(IMPR)=61.661 E(VDW )=37.880 E(CDIH)=64.352 E(NOE )=27.697 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1582.668 E(kin)=779.289 temperature=971.887 | | Etotal =803.378 grad(E)=60.485 E(BOND)=241.401 E(ANGL)=317.934 | | E(IMPR)=103.906 E(VDW )=39.930 E(CDIH)=73.885 E(NOE )=26.322 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1570.599 E(kin)=788.349 temperature=983.186 | | Etotal =782.249 grad(E)=62.158 E(BOND)=227.868 E(ANGL)=370.289 | | E(IMPR)=73.607 E(VDW )=38.382 E(CDIH)=56.168 E(NOE )=15.935 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1603.936 E(kin)=791.822 temperature=987.517 | | Etotal =812.114 grad(E)=61.512 E(BOND)=225.782 E(ANGL)=408.707 | | E(IMPR)=84.466 E(VDW )=38.346 E(CDIH)=43.475 E(NOE )=11.339 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1588.237 E(kin)=794.579 temperature=990.956 | | Etotal =793.658 grad(E)=63.221 E(BOND)=243.143 E(ANGL)=348.651 | | E(IMPR)=97.504 E(VDW )=38.460 E(CDIH)=37.398 E(NOE )=28.501 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1580.271 E(kin)=753.128 temperature=939.259 | | Etotal =827.144 grad(E)=64.681 E(BOND)=258.812 E(ANGL)=374.781 | | E(IMPR)=84.340 E(VDW )=39.924 E(CDIH)=43.825 E(NOE )=25.462 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1620.754 E(kin)=831.326 temperature=1036.784 | | Etotal =789.429 grad(E)=60.039 E(BOND)=205.593 E(ANGL)=381.485 | | E(IMPR)=97.219 E(VDW )=39.745 E(CDIH)=40.577 E(NOE )=24.811 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1612.268 E(kin)=779.142 temperature=971.702 | | Etotal =833.126 grad(E)=62.826 E(BOND)=245.315 E(ANGL)=398.350 | | E(IMPR)=90.720 E(VDW )=40.140 E(CDIH)=43.045 E(NOE )=15.556 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1607.913 E(kin)=772.267 temperature=963.128 | | Etotal =835.646 grad(E)=62.548 E(BOND)=258.799 E(ANGL)=388.478 | | E(IMPR)=88.329 E(VDW )=38.228 E(CDIH)=45.137 E(NOE )=16.675 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1582.764 E(kin)=805.471 temperature=1004.539 | | Etotal =777.293 grad(E)=61.694 E(BOND)=215.651 E(ANGL)=391.282 | | E(IMPR)=70.372 E(VDW )=38.349 E(CDIH)=47.743 E(NOE )=13.897 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1612.832 E(kin)=770.031 temperature=960.341 | | Etotal =842.801 grad(E)=62.559 E(BOND)=244.671 E(ANGL)=409.422 | | E(IMPR)=81.370 E(VDW )=42.062 E(CDIH)=47.801 E(NOE )=17.474 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1589.851 E(kin)=833.093 temperature=1038.988 | | Etotal =756.758 grad(E)=60.538 E(BOND)=204.193 E(ANGL)=360.574 | | E(IMPR)=80.491 E(VDW )=47.587 E(CDIH)=45.324 E(NOE )=18.589 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1604.776 E(kin)=807.669 temperature=1007.280 | | Etotal =797.107 grad(E)=62.667 E(BOND)=213.433 E(ANGL)=391.296 | | E(IMPR)=82.579 E(VDW )=49.786 E(CDIH)=40.393 E(NOE )=19.619 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1612.026 E(kin)=757.882 temperature=945.189 | | Etotal =854.144 grad(E)=64.693 E(BOND)=266.896 E(ANGL)=378.271 | | E(IMPR)=93.067 E(VDW )=51.683 E(CDIH)=38.109 E(NOE )=26.118 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1617.370 E(kin)=760.184 temperature=948.059 | | Etotal =857.186 grad(E)=65.306 E(BOND)=256.469 E(ANGL)=388.074 | | E(IMPR)=90.983 E(VDW )=52.119 E(CDIH)=45.039 E(NOE )=24.502 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1638.342 E(kin)=760.188 temperature=948.064 | | Etotal =878.154 grad(E)=66.253 E(BOND)=279.065 E(ANGL)=388.647 | | E(IMPR)=95.000 E(VDW )=50.846 E(CDIH)=44.400 E(NOE )=20.195 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1622.372 E(kin)=795.848 temperature=992.538 | | Etotal =826.524 grad(E)=64.136 E(BOND)=259.473 E(ANGL)=351.031 | | E(IMPR)=92.539 E(VDW )=48.021 E(CDIH)=56.836 E(NOE )=18.624 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1624.660 E(kin)=801.845 temperature=1000.017 | | Etotal =822.815 grad(E)=62.210 E(BOND)=270.778 E(ANGL)=331.265 | | E(IMPR)=91.327 E(VDW )=45.546 E(CDIH)=52.561 E(NOE )=31.338 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1619.660 E(kin)=826.692 temperature=1031.005 | | Etotal =792.968 grad(E)=60.326 E(BOND)=211.079 E(ANGL)=374.742 | | E(IMPR)=84.757 E(VDW )=44.574 E(CDIH)=56.530 E(NOE )=21.286 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1596.390 E(kin)=823.820 temperature=1027.423 | | Etotal =772.569 grad(E)=62.167 E(BOND)=269.644 E(ANGL)=320.324 | | E(IMPR)=63.547 E(VDW )=38.502 E(CDIH)=55.949 E(NOE )=24.602 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1625.707 E(kin)=749.639 temperature=934.908 | | Etotal =876.068 grad(E)=66.946 E(BOND)=273.763 E(ANGL)=401.838 | | E(IMPR)=81.458 E(VDW )=39.100 E(CDIH)=62.995 E(NOE )=16.914 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1615.702 E(kin)=768.975 temperature=959.024 | | Etotal =846.727 grad(E)=63.680 E(BOND)=247.039 E(ANGL)=392.911 | | E(IMPR)=90.042 E(VDW )=36.923 E(CDIH)=50.496 E(NOE )=29.315 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1599.259 E(kin)=785.049 temperature=979.069 | | Etotal =814.211 grad(E)=63.056 E(BOND)=277.391 E(ANGL)=346.837 | | E(IMPR)=70.578 E(VDW )=39.366 E(CDIH)=52.347 E(NOE )=27.692 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1632.035 E(kin)=816.777 temperature=1018.639 | | Etotal =815.258 grad(E)=61.416 E(BOND)=246.439 E(ANGL)=361.034 | | E(IMPR)=81.667 E(VDW )=40.641 E(CDIH)=57.576 E(NOE )=27.902 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1611.751 E(kin)=795.652 temperature=992.293 | | Etotal =816.099 grad(E)=62.077 E(BOND)=219.368 E(ANGL)=402.796 | | E(IMPR)=82.324 E(VDW )=41.600 E(CDIH)=51.872 E(NOE )=18.140 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1617.691 E(kin)=809.212 temperature=1009.204 | | Etotal =808.480 grad(E)=62.037 E(BOND)=244.884 E(ANGL)=376.602 | | E(IMPR)=84.631 E(VDW )=39.087 E(CDIH)=52.087 E(NOE )=11.188 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1609.701 E(kin)=835.705 temperature=1042.246 | | Etotal =773.996 grad(E)=63.925 E(BOND)=261.545 E(ANGL)=345.133 | | E(IMPR)=70.110 E(VDW )=33.840 E(CDIH)=50.696 E(NOE )=12.672 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1604.422 E(kin)=799.244 temperature=996.773 | | Etotal =805.178 grad(E)=62.770 E(BOND)=261.061 E(ANGL)=365.533 | | E(IMPR)=78.785 E(VDW )=30.820 E(CDIH)=43.345 E(NOE )=25.634 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1601.081 E(kin)=762.650 temperature=951.136 | | Etotal =838.431 grad(E)=65.300 E(BOND)=239.509 E(ANGL)=404.828 | | E(IMPR)=78.430 E(VDW )=30.375 E(CDIH)=46.885 E(NOE )=38.404 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1591.221 E(kin)=825.341 temperature=1029.319 | | Etotal =765.880 grad(E)=62.027 E(BOND)=231.520 E(ANGL)=379.190 | | E(IMPR)=61.798 E(VDW )=30.832 E(CDIH)=50.701 E(NOE )=11.840 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1606.437 E(kin)=813.475 temperature=1014.521 | | Etotal =792.963 grad(E)=64.076 E(BOND)=240.605 E(ANGL)=376.480 | | E(IMPR)=74.922 E(VDW )=27.029 E(CDIH)=46.614 E(NOE )=27.313 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1583.966 E(kin)=785.079 temperature=979.107 | | Etotal =798.888 grad(E)=62.739 E(BOND)=243.723 E(ANGL)=375.673 | | E(IMPR)=81.413 E(VDW )=28.552 E(CDIH)=43.069 E(NOE )=26.458 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1586.152 E(kin)=808.541 temperature=1008.368 | | Etotal =777.611 grad(E)=62.228 E(BOND)=264.037 E(ANGL)=353.021 | | E(IMPR)=68.506 E(VDW )=30.242 E(CDIH)=45.145 E(NOE )=16.660 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1589.253 E(kin)=790.475 temperature=985.837 | | Etotal =798.778 grad(E)=64.161 E(BOND)=264.238 E(ANGL)=357.182 | | E(IMPR)=80.145 E(VDW )=30.605 E(CDIH)=52.821 E(NOE )=13.786 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1595.958 E(kin)=818.426 temperature=1020.695 | | Etotal =777.532 grad(E)=62.750 E(BOND)=243.927 E(ANGL)=345.835 | | E(IMPR)=76.079 E(VDW )=31.516 E(CDIH)=51.276 E(NOE )=28.899 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1598.116 E(kin)=805.893 temperature=1005.066 | | Etotal =792.223 grad(E)=63.463 E(BOND)=258.931 E(ANGL)=374.250 | | E(IMPR)=75.826 E(VDW )=30.941 E(CDIH)=40.793 E(NOE )=11.483 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1572.518 E(kin)=771.662 temperature=962.374 | | Etotal =800.856 grad(E)=62.946 E(BOND)=256.853 E(ANGL)=375.470 | | E(IMPR)=72.661 E(VDW )=26.879 E(CDIH)=41.372 E(NOE )=27.622 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1593.475 E(kin)=836.903 temperature=1043.740 | | Etotal =756.572 grad(E)=61.440 E(BOND)=227.956 E(ANGL)=385.695 | | E(IMPR)=64.532 E(VDW )=24.792 E(CDIH)=40.874 E(NOE )=12.724 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1568.166 E(kin)=810.711 temperature=1011.074 | | Etotal =757.455 grad(E)=61.467 E(BOND)=251.740 E(ANGL)=342.827 | | E(IMPR)=79.528 E(VDW )=22.444 E(CDIH)=38.289 E(NOE )=22.627 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1585.017 E(kin)=815.304 temperature=1016.802 | | Etotal =769.712 grad(E)=62.577 E(BOND)=234.050 E(ANGL)=355.718 | | E(IMPR)=96.865 E(VDW )=19.922 E(CDIH)=38.364 E(NOE )=24.794 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1561.858 E(kin)=782.699 temperature=976.139 | | Etotal =779.159 grad(E)=63.258 E(BOND)=283.479 E(ANGL)=345.054 | | E(IMPR)=69.865 E(VDW )=19.063 E(CDIH)=41.595 E(NOE )=20.103 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1586.492 E(kin)=800.703 temperature=998.593 | | Etotal =785.789 grad(E)=64.366 E(BOND)=286.199 E(ANGL)=332.804 | | E(IMPR)=79.683 E(VDW )=19.093 E(CDIH)=42.210 E(NOE )=25.799 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1576.994 E(kin)=808.546 temperature=1008.374 | | Etotal =768.448 grad(E)=62.907 E(BOND)=259.141 E(ANGL)=334.306 | | E(IMPR)=86.826 E(VDW )=17.413 E(CDIH)=50.878 E(NOE )=19.884 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1627.995 E(kin)=803.165 temperature=1001.663 | | Etotal =824.831 grad(E)=64.080 E(BOND)=280.451 E(ANGL)=377.180 | | E(IMPR)=69.811 E(VDW )=15.434 E(CDIH)=48.359 E(NOE )=33.596 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1614.590 E(kin)=757.496 temperature=944.707 | | Etotal =857.094 grad(E)=66.162 E(BOND)=285.996 E(ANGL)=374.378 | | E(IMPR)=94.657 E(VDW )=15.562 E(CDIH)=41.592 E(NOE )=44.909 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1636.199 E(kin)=805.133 temperature=1004.117 | | Etotal =831.066 grad(E)=64.230 E(BOND)=258.672 E(ANGL)=384.048 | | E(IMPR)=88.947 E(VDW )=14.239 E(CDIH)=52.961 E(NOE )=32.199 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1663.668 E(kin)=778.222 temperature=970.555 | | Etotal =885.446 grad(E)=67.306 E(BOND)=294.057 E(ANGL)=413.622 | | E(IMPR)=98.830 E(VDW )=16.055 E(CDIH)=44.428 E(NOE )=18.454 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1621.671 E(kin)=788.082 temperature=982.852 | | Etotal =833.589 grad(E)=66.616 E(BOND)=280.345 E(ANGL)=412.797 | | E(IMPR)=70.794 E(VDW )=14.880 E(CDIH)=37.642 E(NOE )=17.130 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1596.573 E(kin)=809.974 temperature=1010.154 | | Etotal =786.599 grad(E)=64.401 E(BOND)=266.626 E(ANGL)=343.137 | | E(IMPR)=101.105 E(VDW )=15.040 E(CDIH)=35.731 E(NOE )=24.960 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1569.202 E(kin)=827.896 temperature=1032.506 | | Etotal =741.306 grad(E)=62.483 E(BOND)=260.272 E(ANGL)=324.550 | | E(IMPR)=75.347 E(VDW )=17.050 E(CDIH)=36.210 E(NOE )=27.878 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1582.657 E(kin)=773.333 temperature=964.458 | | Etotal =809.324 grad(E)=65.743 E(BOND)=284.614 E(ANGL)=355.985 | | E(IMPR)=86.218 E(VDW )=20.236 E(CDIH)=47.613 E(NOE )=14.659 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1596.255 E(kin)=772.079 temperature=962.894 | | Etotal =824.176 grad(E)=67.835 E(BOND)=267.871 E(ANGL)=398.679 | | E(IMPR)=78.441 E(VDW )=20.778 E(CDIH)=40.502 E(NOE )=17.906 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1606.297 E(kin)=796.940 temperature=993.899 | | Etotal =809.357 grad(E)=64.407 E(BOND)=260.702 E(ANGL)=374.014 | | E(IMPR)=100.518 E(VDW )=20.980 E(CDIH)=40.349 E(NOE )=12.794 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1599.379 E(kin)=823.375 temperature=1026.867 | | Etotal =776.004 grad(E)=63.047 E(BOND)=246.371 E(ANGL)=364.376 | | E(IMPR)=83.787 E(VDW )=20.527 E(CDIH)=36.983 E(NOE )=23.959 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1574.963 E(kin)=842.065 temperature=1050.176 | | Etotal =732.898 grad(E)=62.090 E(BOND)=214.009 E(ANGL)=367.921 | | E(IMPR)=78.282 E(VDW )=18.621 E(CDIH)=38.226 E(NOE )=15.839 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1585.663 E(kin)=832.975 temperature=1038.840 | | Etotal =752.689 grad(E)=61.005 E(BOND)=252.819 E(ANGL)=356.148 | | E(IMPR)=70.552 E(VDW )=17.263 E(CDIH)=46.981 E(NOE )=8.926 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1539.264 E(kin)=786.437 temperature=980.800 | | Etotal =752.827 grad(E)=62.362 E(BOND)=270.917 E(ANGL)=321.102 | | E(IMPR)=83.019 E(VDW )=17.191 E(CDIH)=33.946 E(NOE )=26.653 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1553.469 E(kin)=775.716 temperature=967.430 | | Etotal =777.753 grad(E)=62.110 E(BOND)=241.545 E(ANGL)=375.806 | | E(IMPR)=90.515 E(VDW )=17.276 E(CDIH)=36.019 E(NOE )=16.592 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1550.529 E(kin)=811.735 temperature=1012.351 | | Etotal =738.794 grad(E)=60.929 E(BOND)=265.966 E(ANGL)=336.809 | | E(IMPR)=67.673 E(VDW )=17.280 E(CDIH)=35.353 E(NOE )=15.713 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1545.239 E(kin)=828.285 temperature=1032.991 | | Etotal =716.955 grad(E)=59.354 E(BOND)=235.734 E(ANGL)=328.522 | | E(IMPR)=69.037 E(VDW )=17.574 E(CDIH)=32.390 E(NOE )=33.698 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1552.242 E(kin)=776.988 temperature=969.016 | | Etotal =775.254 grad(E)=62.884 E(BOND)=259.614 E(ANGL)=367.895 | | E(IMPR)=80.029 E(VDW )=17.858 E(CDIH)=27.272 E(NOE )=22.587 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1569.039 E(kin)=827.647 temperature=1032.195 | | Etotal =741.393 grad(E)=61.639 E(BOND)=236.692 E(ANGL)=347.811 | | E(IMPR)=88.928 E(VDW )=17.183 E(CDIH)=27.656 E(NOE )=23.123 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1574.430 E(kin)=848.427 temperature=1058.111 | | Etotal =726.003 grad(E)=62.029 E(BOND)=231.279 E(ANGL)=350.849 | | E(IMPR)=76.940 E(VDW )=18.223 E(CDIH)=33.741 E(NOE )=14.970 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1548.257 E(kin)=808.055 temperature=1007.761 | | Etotal =740.202 grad(E)=60.091 E(BOND)=209.997 E(ANGL)=348.316 | | E(IMPR)=107.833 E(VDW )=17.194 E(CDIH)=38.122 E(NOE )=18.741 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1550.785 E(kin)=776.033 temperature=967.826 | | Etotal =774.752 grad(E)=64.301 E(BOND)=232.543 E(ANGL)=367.463 | | E(IMPR)=100.598 E(VDW )=17.197 E(CDIH)=35.193 E(NOE )=21.758 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1563.813 E(kin)=799.935 temperature=997.635 | | Etotal =763.878 grad(E)=61.699 E(BOND)=232.243 E(ANGL)=381.495 | | E(IMPR)=78.436 E(VDW )=18.609 E(CDIH)=41.706 E(NOE )=11.390 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1570.989 E(kin)=841.165 temperature=1049.054 | | Etotal =729.825 grad(E)=62.546 E(BOND)=235.484 E(ANGL)=349.732 | | E(IMPR)=66.327 E(VDW )=19.900 E(CDIH)=39.941 E(NOE )=18.440 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1540.039 E(kin)=776.210 temperature=968.047 | | Etotal =763.828 grad(E)=62.111 E(BOND)=260.871 E(ANGL)=351.277 | | E(IMPR)=82.005 E(VDW )=18.372 E(CDIH)=33.069 E(NOE )=18.233 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1566.335 E(kin)=804.395 temperature=1003.197 | | Etotal =761.941 grad(E)=64.173 E(BOND)=258.448 E(ANGL)=340.257 | | E(IMPR)=76.674 E(VDW )=18.236 E(CDIH)=38.794 E(NOE )=29.531 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1549.327 E(kin)=790.344 temperature=985.673 | | Etotal =758.983 grad(E)=61.093 E(BOND)=272.739 E(ANGL)=325.435 | | E(IMPR)=74.145 E(VDW )=15.785 E(CDIH)=41.213 E(NOE )=29.668 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1555.136 E(kin)=820.674 temperature=1023.500 | | Etotal =734.462 grad(E)=60.022 E(BOND)=248.134 E(ANGL)=344.891 | | E(IMPR)=73.324 E(VDW )=14.107 E(CDIH)=37.114 E(NOE )=16.892 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1541.631 E(kin)=822.093 temperature=1025.268 | | Etotal =719.539 grad(E)=60.680 E(BOND)=207.253 E(ANGL)=370.701 | | E(IMPR)=69.512 E(VDW )=13.535 E(CDIH)=35.082 E(NOE )=23.456 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1559.728 E(kin)=836.832 temperature=1043.651 | | Etotal =722.895 grad(E)=62.032 E(BOND)=234.943 E(ANGL)=357.283 | | E(IMPR)=59.059 E(VDW )=13.091 E(CDIH)=34.632 E(NOE )=23.886 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1585.196 E(kin)=801.460 temperature=999.537 | | Etotal =783.736 grad(E)=63.901 E(BOND)=268.626 E(ANGL)=349.786 | | E(IMPR)=83.095 E(VDW )=13.530 E(CDIH)=40.177 E(NOE )=28.522 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1560.453 E(kin)=792.450 temperature=988.300 | | Etotal =768.003 grad(E)=63.120 E(BOND)=270.964 E(ANGL)=351.416 | | E(IMPR)=62.445 E(VDW )=13.686 E(CDIH)=51.809 E(NOE )=17.683 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1552.979 E(kin)=791.757 temperature=987.436 | | Etotal =761.222 grad(E)=61.108 E(BOND)=218.400 E(ANGL)=376.407 | | E(IMPR)=92.597 E(VDW )=12.122 E(CDIH)=52.114 E(NOE )=9.581 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1565.986 E(kin)=795.050 temperature=991.542 | | Etotal =770.936 grad(E)=65.296 E(BOND)=240.329 E(ANGL)=397.483 | | E(IMPR)=67.467 E(VDW )=13.699 E(CDIH)=39.573 E(NOE )=12.385 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1554.845 E(kin)=828.204 temperature=1032.890 | | Etotal =726.641 grad(E)=62.660 E(BOND)=254.399 E(ANGL)=335.639 | | E(IMPR)=61.011 E(VDW )=16.920 E(CDIH)=36.977 E(NOE )=21.695 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1593.647 E(kin)=742.301 temperature=925.757 | | Etotal =851.346 grad(E)=65.732 E(BOND)=284.096 E(ANGL)=406.283 | | E(IMPR)=70.918 E(VDW )=21.715 E(CDIH)=46.692 E(NOE )=21.643 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1617.480 E(kin)=815.904 temperature=1017.551 | | Etotal =801.575 grad(E)=62.622 E(BOND)=249.860 E(ANGL)=383.761 | | E(IMPR)=82.310 E(VDW )=23.130 E(CDIH)=52.887 E(NOE )=9.627 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1581.287 E(kin)=785.185 temperature=979.239 | | Etotal =796.101 grad(E)=63.772 E(BOND)=258.070 E(ANGL)=391.641 | | E(IMPR)=61.716 E(VDW )=22.696 E(CDIH)=35.302 E(NOE )=26.676 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1561.709 E(kin)=808.365 temperature=1008.148 | | Etotal =753.344 grad(E)=62.282 E(BOND)=234.915 E(ANGL)=380.001 | | E(IMPR)=51.607 E(VDW )=20.960 E(CDIH)=32.351 E(NOE )=33.510 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1569.673 E(kin)=818.518 temperature=1020.810 | | Etotal =751.155 grad(E)=62.261 E(BOND)=249.588 E(ANGL)=344.873 | | E(IMPR)=80.847 E(VDW )=19.242 E(CDIH)=34.093 E(NOE )=22.512 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1586.395 E(kin)=779.520 temperature=972.174 | | Etotal =806.876 grad(E)=63.982 E(BOND)=245.159 E(ANGL)=390.413 | | E(IMPR)=82.350 E(VDW )=18.154 E(CDIH)=36.427 E(NOE )=34.372 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1570.449 E(kin)=754.992 temperature=941.584 | | Etotal =815.457 grad(E)=66.249 E(BOND)=251.530 E(ANGL)=412.380 | | E(IMPR)=74.570 E(VDW )=15.110 E(CDIH)=44.728 E(NOE )=17.140 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1556.558 E(kin)=819.256 temperature=1021.730 | | Etotal =737.302 grad(E)=63.428 E(BOND)=227.727 E(ANGL)=353.325 | | E(IMPR)=86.069 E(VDW )=14.857 E(CDIH)=41.516 E(NOE )=13.807 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1545.523 E(kin)=851.150 temperature=1061.507 | | Etotal =694.373 grad(E)=59.635 E(BOND)=227.145 E(ANGL)=329.341 | | E(IMPR)=74.895 E(VDW )=16.526 E(CDIH)=40.549 E(NOE )=5.917 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1556.897 E(kin)=792.703 temperature=988.616 | | Etotal =764.194 grad(E)=62.077 E(BOND)=230.951 E(ANGL)=365.174 | | E(IMPR)=106.458 E(VDW )=17.269 E(CDIH)=30.288 E(NOE )=14.053 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1574.612 E(kin)=779.295 temperature=971.893 | | Etotal =795.318 grad(E)=65.069 E(BOND)=258.913 E(ANGL)=379.934 | | E(IMPR)=90.228 E(VDW )=18.748 E(CDIH)=33.838 E(NOE )=13.657 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1574.184 E(kin)=783.449 temperature=977.074 | | Etotal =790.735 grad(E)=63.535 E(BOND)=242.469 E(ANGL)=405.956 | | E(IMPR)=71.440 E(VDW )=18.609 E(CDIH)=34.244 E(NOE )=18.018 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1591.355 E(kin)=818.317 temperature=1020.560 | | Etotal =773.038 grad(E)=60.568 E(BOND)=233.791 E(ANGL)=363.927 | | E(IMPR)=104.216 E(VDW )=14.827 E(CDIH)=26.260 E(NOE )=30.016 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1595.765 E(kin)=775.108 temperature=966.672 | | Etotal =820.657 grad(E)=62.960 E(BOND)=242.004 E(ANGL)=405.264 | | E(IMPR)=98.168 E(VDW )=13.230 E(CDIH)=31.350 E(NOE )=30.641 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1604.057 E(kin)=794.092 temperature=990.348 | | Etotal =809.965 grad(E)=64.641 E(BOND)=266.972 E(ANGL)=378.936 | | E(IMPR)=90.772 E(VDW )=14.465 E(CDIH)=39.250 E(NOE )=19.569 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1556.404 E(kin)=808.721 temperature=1008.592 | | Etotal =747.683 grad(E)=60.816 E(BOND)=222.419 E(ANGL)=384.617 | | E(IMPR)=78.681 E(VDW )=14.797 E(CDIH)=37.570 E(NOE )=9.599 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1550.025 E(kin)=795.422 temperature=992.006 | | Etotal =754.603 grad(E)=63.352 E(BOND)=247.836 E(ANGL)=363.589 | | E(IMPR)=86.063 E(VDW )=13.696 E(CDIH)=28.487 E(NOE )=14.933 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1555.953 E(kin)=790.043 temperature=985.298 | | Etotal =765.910 grad(E)=63.211 E(BOND)=258.993 E(ANGL)=377.274 | | E(IMPR)=56.372 E(VDW )=14.899 E(CDIH)=38.177 E(NOE )=20.197 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1573.633 E(kin)=791.897 temperature=987.610 | | Etotal =781.736 grad(E)=64.410 E(BOND)=240.429 E(ANGL)=401.871 | | E(IMPR)=80.032 E(VDW )=15.130 E(CDIH)=32.950 E(NOE )=11.325 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1550.302 E(kin)=842.382 temperature=1050.572 | | Etotal =707.920 grad(E)=60.121 E(BOND)=232.913 E(ANGL)=340.828 | | E(IMPR)=68.369 E(VDW )=16.201 E(CDIH)=29.068 E(NOE )=20.541 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1538.560 E(kin)=785.672 temperature=979.846 | | Etotal =752.888 grad(E)=61.915 E(BOND)=253.291 E(ANGL)=357.956 | | E(IMPR)=83.849 E(VDW )=15.968 E(CDIH)=29.744 E(NOE )=12.081 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1559.960 E(kin)=788.056 temperature=982.820 | | Etotal =771.903 grad(E)=60.798 E(BOND)=254.186 E(ANGL)=374.058 | | E(IMPR)=80.165 E(VDW )=18.462 E(CDIH)=35.829 E(NOE )=9.203 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1560.297 E(kin)=828.365 temperature=1033.091 | | Etotal =731.932 grad(E)=60.815 E(BOND)=254.123 E(ANGL)=348.396 | | E(IMPR)=64.620 E(VDW )=21.006 E(CDIH)=27.867 E(NOE )=15.920 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1575.469 E(kin)=782.952 temperature=976.454 | | Etotal =792.517 grad(E)=66.212 E(BOND)=287.198 E(ANGL)=354.644 | | E(IMPR)=71.568 E(VDW )=22.229 E(CDIH)=34.592 E(NOE )=22.284 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1593.135 E(kin)=815.325 temperature=1016.829 | | Etotal =777.810 grad(E)=61.903 E(BOND)=247.833 E(ANGL)=374.659 | | E(IMPR)=88.902 E(VDW )=22.043 E(CDIH)=27.916 E(NOE )=16.457 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1576.231 E(kin)=777.541 temperature=969.706 | | Etotal =798.690 grad(E)=66.891 E(BOND)=255.564 E(ANGL)=377.052 | | E(IMPR)=99.268 E(VDW )=21.259 E(CDIH)=21.555 E(NOE )=23.992 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1562.833 E(kin)=825.417 temperature=1029.414 | | Etotal =737.416 grad(E)=61.245 E(BOND)=265.169 E(ANGL)=347.043 | | E(IMPR)=71.458 E(VDW )=19.936 E(CDIH)=20.048 E(NOE )=13.761 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1601.900 E(kin)=755.090 temperature=941.707 | | Etotal =846.810 grad(E)=66.426 E(BOND)=285.999 E(ANGL)=411.990 | | E(IMPR)=87.017 E(VDW )=18.785 E(CDIH)=24.898 E(NOE )=18.120 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1622.137 E(kin)=826.788 temperature=1031.124 | | Etotal =795.349 grad(E)=62.935 E(BOND)=231.314 E(ANGL)=389.144 | | E(IMPR)=87.129 E(VDW )=20.744 E(CDIH)=42.417 E(NOE )=24.601 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1599.592 E(kin)=783.691 temperature=977.376 | | Etotal =815.901 grad(E)=65.230 E(BOND)=238.478 E(ANGL)=421.598 | | E(IMPR)=83.117 E(VDW )=20.933 E(CDIH)=31.705 E(NOE )=20.070 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1609.250 E(kin)=814.941 temperature=1016.349 | | Etotal =794.310 grad(E)=62.930 E(BOND)=269.638 E(ANGL)=357.738 | | E(IMPR)=92.928 E(VDW )=21.555 E(CDIH)=32.887 E(NOE )=19.563 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1612.262 E(kin)=802.129 temperature=1000.371 | | Etotal =810.133 grad(E)=63.105 E(BOND)=304.666 E(ANGL)=353.595 | | E(IMPR)=72.511 E(VDW )=21.676 E(CDIH)=40.933 E(NOE )=16.751 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1618.018 E(kin)=777.811 temperature=970.043 | | Etotal =840.206 grad(E)=66.419 E(BOND)=267.234 E(ANGL)=396.881 | | E(IMPR)=97.516 E(VDW )=23.164 E(CDIH)=35.760 E(NOE )=19.652 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1574.912 E(kin)=793.805 temperature=989.989 | | Etotal =781.107 grad(E)=61.812 E(BOND)=238.040 E(ANGL)=375.526 | | E(IMPR)=90.900 E(VDW )=22.690 E(CDIH)=35.680 E(NOE )=18.271 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1585.121 E(kin)=813.789 temperature=1014.913 | | Etotal =771.332 grad(E)=63.625 E(BOND)=239.497 E(ANGL)=373.204 | | E(IMPR)=80.247 E(VDW )=22.923 E(CDIH)=34.270 E(NOE )=21.190 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1633.733 E(kin)=791.530 temperature=987.153 | | Etotal =842.203 grad(E)=65.351 E(BOND)=241.487 E(ANGL)=417.165 | | E(IMPR)=91.731 E(VDW )=23.476 E(CDIH)=35.336 E(NOE )=33.008 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1603.385 E(kin)=785.287 temperature=979.367 | | Etotal =818.098 grad(E)=67.019 E(BOND)=295.249 E(ANGL)=349.864 | | E(IMPR)=85.829 E(VDW )=22.826 E(CDIH)=44.046 E(NOE )=20.284 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1584.213 E(kin)=807.458 temperature=1007.017 | | Etotal =776.755 grad(E)=64.830 E(BOND)=288.250 E(ANGL)=337.673 | | E(IMPR)=68.902 E(VDW )=21.980 E(CDIH)=43.544 E(NOE )=16.406 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1577.805 E(kin)=816.296 temperature=1018.039 | | Etotal =761.510 grad(E)=63.504 E(BOND)=247.245 E(ANGL)=366.852 | | E(IMPR)=71.441 E(VDW )=20.463 E(CDIH)=41.841 E(NOE )=13.667 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1613.025 E(kin)=803.610 temperature=1002.218 | | Etotal =809.415 grad(E)=66.194 E(BOND)=275.140 E(ANGL)=382.830 | | E(IMPR)=73.796 E(VDW )=21.155 E(CDIH)=44.883 E(NOE )=11.611 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1583.905 E(kin)=818.131 temperature=1020.327 | | Etotal =765.774 grad(E)=63.341 E(BOND)=245.869 E(ANGL)=346.311 | | E(IMPR)=100.100 E(VDW )=21.393 E(CDIH)=31.937 E(NOE )=20.164 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1590.859 E(kin)=777.819 temperature=970.052 | | Etotal =813.040 grad(E)=65.930 E(BOND)=258.246 E(ANGL)=375.666 | | E(IMPR)=87.435 E(VDW )=23.656 E(CDIH)=40.723 E(NOE )=27.315 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1593.115 E(kin)=769.743 temperature=959.981 | | Etotal =823.372 grad(E)=66.276 E(BOND)=326.733 E(ANGL)=332.008 | | E(IMPR)=90.850 E(VDW )=23.213 E(CDIH)=30.132 E(NOE )=20.434 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1593.922 E(kin)=778.315 temperature=970.672 | | Etotal =815.607 grad(E)=66.973 E(BOND)=291.335 E(ANGL)=366.685 | | E(IMPR)=84.997 E(VDW )=23.605 E(CDIH)=33.571 E(NOE )=15.414 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1620.192 E(kin)=774.825 temperature=966.318 | | Etotal =845.368 grad(E)=68.540 E(BOND)=248.747 E(ANGL)=428.461 | | E(IMPR)=86.081 E(VDW )=24.072 E(CDIH)=35.737 E(NOE )=22.270 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1602.256 E(kin)=811.420 temperature=1011.958 | | Etotal =790.836 grad(E)=66.304 E(BOND)=259.490 E(ANGL)=372.878 | | E(IMPR)=76.209 E(VDW )=23.097 E(CDIH)=47.382 E(NOE )=11.781 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1616.264 E(kin)=793.640 temperature=989.784 | | Etotal =822.624 grad(E)=68.123 E(BOND)=290.661 E(ANGL)=353.767 | | E(IMPR)=97.730 E(VDW )=23.871 E(CDIH)=39.838 E(NOE )=16.757 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2908.467 E(kin)=807.721 temperature=1007.345 | | Etotal =2100.747 grad(E)=140.749 E(BOND)=273.911 E(ANGL)=951.709 | | E(IMPR)=800.422 E(VDW )=25.577 E(CDIH)=34.912 E(NOE )=14.216 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1835.480 E(kin)=834.092 temperature=1040.233 | | Etotal =1001.388 grad(E)=97.993 E(BOND)=261.526 E(ANGL)=480.235 | | E(IMPR)=168.383 E(VDW )=25.870 E(CDIH)=31.386 E(NOE )=33.987 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1727.529 E(kin)=868.011 temperature=1082.536 | | Etotal =859.518 grad(E)=93.365 E(BOND)=259.033 E(ANGL)=415.670 | | E(IMPR)=108.311 E(VDW )=27.246 E(CDIH)=26.142 E(NOE )=23.115 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1729.923 E(kin)=784.414 temperature=978.277 | | Etotal =945.509 grad(E)=99.591 E(BOND)=317.720 E(ANGL)=404.856 | | E(IMPR)=145.592 E(VDW )=25.655 E(CDIH)=28.949 E(NOE )=22.738 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1712.424 E(kin)=777.969 temperature=970.240 | | Etotal =934.455 grad(E)=97.265 E(BOND)=287.909 E(ANGL)=426.125 | | E(IMPR)=131.948 E(VDW )=27.313 E(CDIH)=39.662 E(NOE )=21.499 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1711.180 E(kin)=834.217 temperature=1040.389 | | Etotal =876.964 grad(E)=92.345 E(BOND)=291.021 E(ANGL)=363.631 | | E(IMPR)=135.127 E(VDW )=24.236 E(CDIH)=38.298 E(NOE )=24.651 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1704.569 E(kin)=769.431 temperature=959.592 | | Etotal =935.138 grad(E)=97.191 E(BOND)=294.326 E(ANGL)=451.455 | | E(IMPR)=114.035 E(VDW )=21.703 E(CDIH)=34.869 E(NOE )=18.750 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1735.928 E(kin)=832.524 temperature=1038.277 | | Etotal =903.405 grad(E)=98.604 E(BOND)=298.174 E(ANGL)=395.337 | | E(IMPR)=128.715 E(VDW )=20.906 E(CDIH)=42.284 E(NOE )=17.987 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1728.824 E(kin)=781.907 temperature=975.151 | | Etotal =946.917 grad(E)=100.458 E(BOND)=262.857 E(ANGL)=441.518 | | E(IMPR)=157.011 E(VDW )=22.773 E(CDIH)=47.820 E(NOE )=14.938 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1733.927 E(kin)=789.187 temperature=984.231 | | Etotal =944.739 grad(E)=96.019 E(BOND)=304.099 E(ANGL)=418.248 | | E(IMPR)=128.650 E(VDW )=18.549 E(CDIH)=67.590 E(NOE )=7.604 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1743.152 E(kin)=858.578 temperature=1070.771 | | Etotal =884.574 grad(E)=92.194 E(BOND)=275.718 E(ANGL)=419.508 | | E(IMPR)=98.041 E(VDW )=19.259 E(CDIH)=61.896 E(NOE )=10.152 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1705.246 E(kin)=817.635 temperature=1019.709 | | Etotal =887.611 grad(E)=98.709 E(BOND)=242.212 E(ANGL)=410.070 | | E(IMPR)=147.170 E(VDW )=17.385 E(CDIH)=43.213 E(NOE )=27.561 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1728.649 E(kin)=773.432 temperature=964.582 | | Etotal =955.217 grad(E)=100.948 E(BOND)=276.778 E(ANGL)=452.222 | | E(IMPR)=137.663 E(VDW )=17.609 E(CDIH)=38.941 E(NOE )=32.003 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1725.394 E(kin)=736.142 temperature=918.075 | | Etotal =989.252 grad(E)=98.762 E(BOND)=328.721 E(ANGL)=440.171 | | E(IMPR)=135.481 E(VDW )=15.886 E(CDIH)=51.209 E(NOE )=17.783 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1737.611 E(kin)=826.565 temperature=1030.847 | | Etotal =911.045 grad(E)=99.374 E(BOND)=269.829 E(ANGL)=415.443 | | E(IMPR)=133.156 E(VDW )=16.156 E(CDIH)=46.488 E(NOE )=29.974 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1732.780 E(kin)=792.419 temperature=988.261 | | Etotal =940.361 grad(E)=97.655 E(BOND)=336.685 E(ANGL)=393.218 | | E(IMPR)=117.011 E(VDW )=16.990 E(CDIH)=43.480 E(NOE )=32.978 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1722.603 E(kin)=827.402 temperature=1031.890 | | Etotal =895.201 grad(E)=95.842 E(BOND)=292.567 E(ANGL)=415.093 | | E(IMPR)=100.586 E(VDW )=17.720 E(CDIH)=43.046 E(NOE )=26.189 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1710.101 E(kin)=797.602 temperature=994.725 | | Etotal =912.499 grad(E)=95.738 E(BOND)=278.866 E(ANGL)=445.732 | | E(IMPR)=103.220 E(VDW )=16.999 E(CDIH)=34.454 E(NOE )=33.227 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1720.789 E(kin)=864.755 temperature=1078.475 | | Etotal =856.034 grad(E)=92.800 E(BOND)=279.681 E(ANGL)=387.696 | | E(IMPR)=93.742 E(VDW )=17.754 E(CDIH)=53.335 E(NOE )=23.826 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1747.558 E(kin)=797.804 temperature=994.977 | | Etotal =949.754 grad(E)=96.808 E(BOND)=292.157 E(ANGL)=423.930 | | E(IMPR)=128.345 E(VDW )=19.560 E(CDIH)=51.857 E(NOE )=33.905 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1701.670 E(kin)=817.756 temperature=1019.860 | | Etotal =883.914 grad(E)=94.188 E(BOND)=292.563 E(ANGL)=393.851 | | E(IMPR)=111.763 E(VDW )=18.619 E(CDIH)=38.579 E(NOE )=28.540 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1703.409 E(kin)=794.467 temperature=990.815 | | Etotal =908.942 grad(E)=93.713 E(BOND)=292.742 E(ANGL)=424.526 | | E(IMPR)=118.993 E(VDW )=17.256 E(CDIH)=40.903 E(NOE )=14.523 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1733.939 E(kin)=843.212 temperature=1051.607 | | Etotal =890.727 grad(E)=94.859 E(BOND)=277.521 E(ANGL)=396.845 | | E(IMPR)=135.147 E(VDW )=17.876 E(CDIH)=49.843 E(NOE )=13.493 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1743.842 E(kin)=798.060 temperature=995.297 | | Etotal =945.782 grad(E)=98.777 E(BOND)=295.702 E(ANGL)=442.229 | | E(IMPR)=109.367 E(VDW )=17.059 E(CDIH)=41.376 E(NOE )=40.049 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1723.564 E(kin)=842.765 temperature=1051.050 | | Etotal =880.799 grad(E)=95.141 E(BOND)=263.229 E(ANGL)=409.287 | | E(IMPR)=126.831 E(VDW )=17.792 E(CDIH)=37.659 E(NOE )=26.002 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1734.675 E(kin)=767.073 temperature=956.651 | | Etotal =967.603 grad(E)=104.568 E(BOND)=348.617 E(ANGL)=435.264 | | E(IMPR)=108.093 E(VDW )=17.538 E(CDIH)=35.215 E(NOE )=22.875 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1750.738 E(kin)=767.553 temperature=957.249 | | Etotal =983.185 grad(E)=102.445 E(BOND)=280.099 E(ANGL)=492.309 | | E(IMPR)=121.043 E(VDW )=19.293 E(CDIH)=37.398 E(NOE )=33.044 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1739.000 E(kin)=795.883 temperature=992.581 | | Etotal =943.117 grad(E)=100.344 E(BOND)=289.672 E(ANGL)=434.401 | | E(IMPR)=128.355 E(VDW )=22.262 E(CDIH)=36.958 E(NOE )=31.468 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1767.216 E(kin)=791.389 temperature=986.977 | | Etotal =975.828 grad(E)=104.547 E(BOND)=320.690 E(ANGL)=461.468 | | E(IMPR)=107.205 E(VDW )=22.879 E(CDIH)=39.956 E(NOE )=23.629 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1721.142 E(kin)=825.961 temperature=1030.093 | | Etotal =895.181 grad(E)=95.420 E(BOND)=284.153 E(ANGL)=426.690 | | E(IMPR)=102.348 E(VDW )=20.901 E(CDIH)=42.939 E(NOE )=18.150 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1689.026 E(kin)=810.448 temperature=1010.746 | | Etotal =878.578 grad(E)=93.653 E(BOND)=297.795 E(ANGL)=409.655 | | E(IMPR)=101.712 E(VDW )=18.790 E(CDIH)=28.498 E(NOE )=22.129 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1684.749 E(kin)=809.362 temperature=1009.392 | | Etotal =875.387 grad(E)=92.078 E(BOND)=252.706 E(ANGL)=418.025 | | E(IMPR)=131.987 E(VDW )=18.014 E(CDIH)=31.800 E(NOE )=22.855 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1697.245 E(kin)=824.049 temperature=1027.708 | | Etotal =873.197 grad(E)=94.842 E(BOND)=295.702 E(ANGL)=383.489 | | E(IMPR)=111.081 E(VDW )=17.481 E(CDIH)=38.537 E(NOE )=26.906 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1721.773 E(kin)=801.975 temperature=1000.179 | | Etotal =919.797 grad(E)=99.587 E(BOND)=327.024 E(ANGL)=403.625 | | E(IMPR)=116.710 E(VDW )=17.791 E(CDIH)=38.034 E(NOE )=16.614 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1708.048 E(kin)=787.171 temperature=981.716 | | Etotal =920.877 grad(E)=100.371 E(BOND)=292.400 E(ANGL)=441.489 | | E(IMPR)=120.046 E(VDW )=19.873 E(CDIH)=32.500 E(NOE )=14.568 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1667.826 E(kin)=753.068 temperature=939.185 | | Etotal =914.758 grad(E)=97.639 E(BOND)=306.631 E(ANGL)=415.441 | | E(IMPR)=111.857 E(VDW )=19.346 E(CDIH)=34.463 E(NOE )=27.020 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1693.087 E(kin)=835.639 temperature=1042.162 | | Etotal =857.448 grad(E)=96.062 E(BOND)=259.794 E(ANGL)=413.159 | | E(IMPR)=110.684 E(VDW )=23.107 E(CDIH)=30.595 E(NOE )=20.110 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1742.006 E(kin)=806.150 temperature=1005.385 | | Etotal =935.856 grad(E)=97.623 E(BOND)=329.536 E(ANGL)=416.727 | | E(IMPR)=97.154 E(VDW )=24.554 E(CDIH)=36.197 E(NOE )=31.688 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1742.743 E(kin)=820.065 temperature=1022.740 | | Etotal =922.678 grad(E)=97.898 E(BOND)=307.708 E(ANGL)=416.132 | | E(IMPR)=109.906 E(VDW )=26.340 E(CDIH)=36.701 E(NOE )=25.891 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1750.017 E(kin)=808.788 temperature=1008.676 | | Etotal =941.228 grad(E)=101.221 E(BOND)=298.612 E(ANGL)=431.279 | | E(IMPR)=122.457 E(VDW )=26.204 E(CDIH)=41.047 E(NOE )=21.629 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1727.348 E(kin)=784.891 temperature=978.873 | | Etotal =942.457 grad(E)=98.775 E(BOND)=302.249 E(ANGL)=435.011 | | E(IMPR)=120.079 E(VDW )=26.421 E(CDIH)=40.310 E(NOE )=18.386 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1704.212 E(kin)=805.748 temperature=1004.885 | | Etotal =898.464 grad(E)=95.032 E(BOND)=274.383 E(ANGL)=413.421 | | E(IMPR)=119.873 E(VDW )=23.206 E(CDIH)=42.617 E(NOE )=24.963 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1724.744 E(kin)=777.462 temperature=969.608 | | Etotal =947.282 grad(E)=101.891 E(BOND)=323.085 E(ANGL)=435.220 | | E(IMPR)=110.246 E(VDW )=20.835 E(CDIH)=37.763 E(NOE )=20.132 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1711.292 E(kin)=827.731 temperature=1032.300 | | Etotal =883.561 grad(E)=96.768 E(BOND)=262.920 E(ANGL)=445.351 | | E(IMPR)=104.608 E(VDW )=20.788 E(CDIH)=32.733 E(NOE )=17.160 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1691.016 E(kin)=812.297 temperature=1013.052 | | Etotal =878.718 grad(E)=97.815 E(BOND)=289.314 E(ANGL)=396.809 | | E(IMPR)=110.936 E(VDW )=19.794 E(CDIH)=33.966 E(NOE )=27.900 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1688.390 E(kin)=773.455 temperature=964.610 | | Etotal =914.935 grad(E)=98.307 E(BOND)=306.607 E(ANGL)=428.649 | | E(IMPR)=103.418 E(VDW )=19.361 E(CDIH)=36.364 E(NOE )=20.537 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1696.024 E(kin)=794.068 temperature=990.318 | | Etotal =901.955 grad(E)=95.254 E(BOND)=289.351 E(ANGL)=416.336 | | E(IMPR)=103.456 E(VDW )=18.888 E(CDIH)=42.761 E(NOE )=31.163 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1716.698 E(kin)=805.788 temperature=1004.935 | | Etotal =910.910 grad(E)=95.313 E(BOND)=306.206 E(ANGL)=402.970 | | E(IMPR)=104.574 E(VDW )=19.524 E(CDIH)=43.247 E(NOE )=34.388 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1720.387 E(kin)=825.668 temperature=1029.728 | | Etotal =894.719 grad(E)=96.748 E(BOND)=319.929 E(ANGL)=403.369 | | E(IMPR)=93.012 E(VDW )=19.021 E(CDIH)=35.397 E(NOE )=23.991 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1730.527 E(kin)=807.019 temperature=1006.469 | | Etotal =923.508 grad(E)=95.572 E(BOND)=320.517 E(ANGL)=421.804 | | E(IMPR)=99.720 E(VDW )=18.948 E(CDIH)=35.064 E(NOE )=27.455 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1694.087 E(kin)=809.145 temperature=1009.121 | | Etotal =884.941 grad(E)=96.424 E(BOND)=277.194 E(ANGL)=437.190 | | E(IMPR)=99.212 E(VDW )=19.731 E(CDIH)=33.511 E(NOE )=18.103 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1726.970 E(kin)=773.658 temperature=964.863 | | Etotal =953.312 grad(E)=102.108 E(BOND)=346.072 E(ANGL)=447.508 | | E(IMPR)=87.912 E(VDW )=22.061 E(CDIH)=38.191 E(NOE )=11.568 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1706.458 E(kin)=779.273 temperature=971.867 | | Etotal =927.185 grad(E)=96.931 E(BOND)=299.853 E(ANGL)=451.897 | | E(IMPR)=84.720 E(VDW )=21.577 E(CDIH)=44.035 E(NOE )=25.103 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1711.475 E(kin)=787.268 temperature=981.837 | | Etotal =924.208 grad(E)=102.501 E(BOND)=279.432 E(ANGL)=448.524 | | E(IMPR)=108.753 E(VDW )=20.973 E(CDIH)=39.331 E(NOE )=27.195 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1713.242 E(kin)=798.077 temperature=995.318 | | Etotal =915.165 grad(E)=96.874 E(BOND)=325.939 E(ANGL)=374.520 | | E(IMPR)=118.782 E(VDW )=20.724 E(CDIH)=34.131 E(NOE )=41.068 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1717.434 E(kin)=827.105 temperature=1031.520 | | Etotal =890.329 grad(E)=94.437 E(BOND)=266.202 E(ANGL)=447.461 | | E(IMPR)=93.312 E(VDW )=20.099 E(CDIH)=32.946 E(NOE )=30.309 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1724.615 E(kin)=788.862 temperature=983.825 | | Etotal =935.753 grad(E)=96.485 E(BOND)=339.153 E(ANGL)=410.211 | | E(IMPR)=97.352 E(VDW )=19.938 E(CDIH)=34.797 E(NOE )=34.302 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1734.526 E(kin)=760.617 temperature=948.599 | | Etotal =973.909 grad(E)=104.685 E(BOND)=305.966 E(ANGL)=473.404 | | E(IMPR)=113.410 E(VDW )=19.797 E(CDIH)=33.870 E(NOE )=27.462 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1703.938 E(kin)=807.461 temperature=1007.020 | | Etotal =896.477 grad(E)=95.500 E(BOND)=268.044 E(ANGL)=448.775 | | E(IMPR)=104.904 E(VDW )=17.897 E(CDIH)=38.945 E(NOE )=17.911 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1683.671 E(kin)=779.056 temperature=971.596 | | Etotal =904.614 grad(E)=97.115 E(BOND)=284.991 E(ANGL)=458.437 | | E(IMPR)=90.174 E(VDW )=17.965 E(CDIH)=39.168 E(NOE )=13.880 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1691.964 E(kin)=820.123 temperature=1022.812 | | Etotal =871.841 grad(E)=96.698 E(BOND)=323.492 E(ANGL)=379.669 | | E(IMPR)=102.373 E(VDW )=18.199 E(CDIH)=34.227 E(NOE )=13.881 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1696.239 E(kin)=825.662 temperature=1029.721 | | Etotal =870.576 grad(E)=94.498 E(BOND)=282.436 E(ANGL)=410.321 | | E(IMPR)=106.800 E(VDW )=17.663 E(CDIH)=37.180 E(NOE )=16.175 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1675.587 E(kin)=827.998 temperature=1032.633 | | Etotal =847.589 grad(E)=94.785 E(BOND)=261.145 E(ANGL)=421.703 | | E(IMPR)=97.725 E(VDW )=17.158 E(CDIH)=26.692 E(NOE )=23.165 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1700.731 E(kin)=800.297 temperature=998.086 | | Etotal =900.434 grad(E)=95.416 E(BOND)=309.671 E(ANGL)=419.422 | | E(IMPR)=96.405 E(VDW )=17.640 E(CDIH)=26.687 E(NOE )=30.609 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1701.044 E(kin)=806.919 temperature=1006.344 | | Etotal =894.126 grad(E)=95.695 E(BOND)=317.534 E(ANGL)=414.330 | | E(IMPR)=85.563 E(VDW )=17.483 E(CDIH)=25.090 E(NOE )=34.127 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1714.349 E(kin)=816.320 temperature=1018.069 | | Etotal =898.029 grad(E)=93.397 E(BOND)=305.031 E(ANGL)=420.485 | | E(IMPR)=104.239 E(VDW )=17.647 E(CDIH)=24.118 E(NOE )=26.508 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1694.887 E(kin)=775.206 temperature=966.794 | | Etotal =919.682 grad(E)=96.617 E(BOND)=291.620 E(ANGL)=450.158 | | E(IMPR)=97.714 E(VDW )=17.225 E(CDIH)=34.713 E(NOE )=28.251 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1715.353 E(kin)=825.430 temperature=1029.431 | | Etotal =889.923 grad(E)=97.139 E(BOND)=280.499 E(ANGL)=413.755 | | E(IMPR)=107.643 E(VDW )=17.018 E(CDIH)=37.320 E(NOE )=33.689 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1699.477 E(kin)=849.491 temperature=1059.438 | | Etotal =849.987 grad(E)=94.977 E(BOND)=260.783 E(ANGL)=414.259 | | E(IMPR)=96.982 E(VDW )=16.390 E(CDIH)=34.669 E(NOE )=26.904 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1686.201 E(kin)=781.914 temperature=975.159 | | Etotal =904.287 grad(E)=98.621 E(BOND)=285.352 E(ANGL)=422.960 | | E(IMPR)=128.145 E(VDW )=16.723 E(CDIH)=37.622 E(NOE )=13.485 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1692.166 E(kin)=794.246 temperature=990.540 | | Etotal =897.920 grad(E)=96.482 E(BOND)=277.610 E(ANGL)=427.272 | | E(IMPR)=109.270 E(VDW )=17.265 E(CDIH)=40.840 E(NOE )=25.663 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1683.857 E(kin)=782.180 temperature=975.492 | | Etotal =901.677 grad(E)=95.780 E(BOND)=296.972 E(ANGL)=403.174 | | E(IMPR)=121.537 E(VDW )=18.557 E(CDIH)=46.645 E(NOE )=14.792 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1695.858 E(kin)=791.922 temperature=987.642 | | Etotal =903.935 grad(E)=99.434 E(BOND)=310.109 E(ANGL)=405.853 | | E(IMPR)=108.647 E(VDW )=18.625 E(CDIH)=44.937 E(NOE )=15.765 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1697.630 E(kin)=830.157 temperature=1035.326 | | Etotal =867.472 grad(E)=97.762 E(BOND)=280.522 E(ANGL)=389.249 | | E(IMPR)=118.078 E(VDW )=19.229 E(CDIH)=41.921 E(NOE )=18.473 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1706.633 E(kin)=809.253 temperature=1009.256 | | Etotal =897.380 grad(E)=94.280 E(BOND)=292.756 E(ANGL)=403.652 | | E(IMPR)=108.156 E(VDW )=18.267 E(CDIH)=43.842 E(NOE )=30.707 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1724.016 E(kin)=786.201 temperature=980.506 | | Etotal =937.815 grad(E)=103.611 E(BOND)=290.938 E(ANGL)=433.909 | | E(IMPR)=125.269 E(VDW )=20.285 E(CDIH)=39.750 E(NOE )=27.665 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1718.715 E(kin)=825.785 temperature=1029.873 | | Etotal =892.930 grad(E)=97.790 E(BOND)=271.101 E(ANGL)=410.651 | | E(IMPR)=131.910 E(VDW )=21.350 E(CDIH)=37.829 E(NOE )=20.089 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1702.905 E(kin)=788.951 temperature=983.936 | | Etotal =913.954 grad(E)=96.214 E(BOND)=303.101 E(ANGL)=421.854 | | E(IMPR)=107.123 E(VDW )=23.024 E(CDIH)=40.047 E(NOE )=18.805 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1702.183 E(kin)=864.732 temperature=1078.446 | | Etotal =837.451 grad(E)=91.032 E(BOND)=251.331 E(ANGL)=412.286 | | E(IMPR)=90.251 E(VDW )=23.064 E(CDIH)=45.268 E(NOE )=15.251 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1708.759 E(kin)=799.347 temperature=996.901 | | Etotal =909.412 grad(E)=97.932 E(BOND)=298.211 E(ANGL)=422.039 | | E(IMPR)=101.937 E(VDW )=22.114 E(CDIH)=39.915 E(NOE )=25.197 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1699.648 E(kin)=804.715 temperature=1003.596 | | Etotal =894.933 grad(E)=96.611 E(BOND)=295.540 E(ANGL)=389.100 | | E(IMPR)=123.550 E(VDW )=22.653 E(CDIH)=38.467 E(NOE )=25.622 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1716.411 E(kin)=803.583 temperature=1002.185 | | Etotal =912.827 grad(E)=97.856 E(BOND)=273.189 E(ANGL)=452.128 | | E(IMPR)=95.439 E(VDW )=20.438 E(CDIH)=42.271 E(NOE )=29.362 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1704.746 E(kin)=826.706 temperature=1031.022 | | Etotal =878.040 grad(E)=91.637 E(BOND)=304.244 E(ANGL)=370.458 | | E(IMPR)=110.896 E(VDW )=20.522 E(CDIH)=40.496 E(NOE )=31.424 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1682.655 E(kin)=833.925 temperature=1040.026 | | Etotal =848.729 grad(E)=89.187 E(BOND)=284.869 E(ANGL)=403.721 | | E(IMPR)=83.682 E(VDW )=20.188 E(CDIH)=30.089 E(NOE )=26.179 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1676.771 E(kin)=848.201 temperature=1057.830 | | Etotal =828.570 grad(E)=91.514 E(BOND)=273.756 E(ANGL)=367.808 | | E(IMPR)=105.328 E(VDW )=19.440 E(CDIH)=29.999 E(NOE )=32.239 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1700.594 E(kin)=805.899 temperature=1005.073 | | Etotal =894.694 grad(E)=95.080 E(BOND)=272.790 E(ANGL)=436.683 | | E(IMPR)=109.082 E(VDW )=20.351 E(CDIH)=26.766 E(NOE )=29.021 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1672.943 E(kin)=848.179 temperature=1057.802 | | Etotal =824.765 grad(E)=91.345 E(BOND)=289.365 E(ANGL)=357.293 | | E(IMPR)=94.998 E(VDW )=20.602 E(CDIH)=25.270 E(NOE )=37.236 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1670.412 E(kin)=779.653 temperature=972.340 | | Etotal =890.760 grad(E)=96.471 E(BOND)=277.119 E(ANGL)=433.696 | | E(IMPR)=106.050 E(VDW )=22.168 E(CDIH)=28.255 E(NOE )=23.472 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1655.326 E(kin)=803.357 temperature=1001.902 | | Etotal =851.969 grad(E)=94.965 E(BOND)=284.795 E(ANGL)=376.080 | | E(IMPR)=115.052 E(VDW )=21.859 E(CDIH)=31.462 E(NOE )=22.722 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1682.081 E(kin)=784.410 temperature=978.273 | | Etotal =897.670 grad(E)=99.514 E(BOND)=293.186 E(ANGL)=434.446 | | E(IMPR)=104.476 E(VDW )=21.128 E(CDIH)=29.228 E(NOE )=15.206 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1682.674 E(kin)=734.435 temperature=915.947 | | Etotal =948.239 grad(E)=97.249 E(BOND)=287.154 E(ANGL)=483.170 | | E(IMPR)=106.304 E(VDW )=19.406 E(CDIH)=29.472 E(NOE )=22.732 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1696.925 E(kin)=777.482 temperature=969.632 | | Etotal =919.443 grad(E)=101.811 E(BOND)=311.007 E(ANGL)=446.502 | | E(IMPR)=85.748 E(VDW )=18.112 E(CDIH)=27.734 E(NOE )=30.342 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1689.843 E(kin)=760.258 temperature=948.152 | | Etotal =929.584 grad(E)=100.066 E(BOND)=347.217 E(ANGL)=405.698 | | E(IMPR)=99.741 E(VDW )=18.351 E(CDIH)=27.212 E(NOE )=31.366 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1671.861 E(kin)=792.475 temperature=988.331 | | Etotal =879.387 grad(E)=93.320 E(BOND)=293.966 E(ANGL)=408.344 | | E(IMPR)=103.457 E(VDW )=18.456 E(CDIH)=27.754 E(NOE )=27.411 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1669.726 E(kin)=780.776 temperature=973.741 | | Etotal =888.950 grad(E)=98.730 E(BOND)=255.085 E(ANGL)=455.707 | | E(IMPR)=112.325 E(VDW )=18.316 E(CDIH)=26.529 E(NOE )=20.988 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1659.820 E(kin)=843.237 temperature=1051.638 | | Etotal =816.583 grad(E)=93.421 E(BOND)=272.134 E(ANGL)=348.346 | | E(IMPR)=138.161 E(VDW )=18.255 E(CDIH)=24.871 E(NOE )=14.814 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1668.797 E(kin)=790.912 temperature=986.382 | | Etotal =877.885 grad(E)=97.155 E(BOND)=301.984 E(ANGL)=427.466 | | E(IMPR)=85.483 E(VDW )=18.405 E(CDIH)=27.516 E(NOE )=17.031 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1673.721 E(kin)=764.185 temperature=953.049 | | Etotal =909.537 grad(E)=97.740 E(BOND)=281.317 E(ANGL)=433.221 | | E(IMPR)=121.308 E(VDW )=18.022 E(CDIH)=33.804 E(NOE )=21.864 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1670.064 E(kin)=835.717 temperature=1042.260 | | Etotal =834.347 grad(E)=91.175 E(BOND)=245.668 E(ANGL)=429.814 | | E(IMPR)=91.273 E(VDW )=19.572 E(CDIH)=31.165 E(NOE )=16.855 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1662.549 E(kin)=817.836 temperature=1019.960 | | Etotal =844.713 grad(E)=92.552 E(BOND)=267.240 E(ANGL)=415.825 | | E(IMPR)=94.840 E(VDW )=17.603 E(CDIH)=32.420 E(NOE )=16.785 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1690.837 E(kin)=797.640 temperature=994.772 | | Etotal =893.198 grad(E)=101.278 E(BOND)=277.241 E(ANGL)=432.938 | | E(IMPR)=108.297 E(VDW )=19.091 E(CDIH)=34.086 E(NOE )=21.545 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1665.092 E(kin)=793.297 temperature=989.356 | | Etotal =871.795 grad(E)=95.493 E(BOND)=316.064 E(ANGL)=384.967 | | E(IMPR)=104.747 E(VDW )=19.251 E(CDIH)=32.312 E(NOE )=14.454 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1691.790 E(kin)=784.838 temperature=978.806 | | Etotal =906.952 grad(E)=98.465 E(BOND)=292.671 E(ANGL)=424.223 | | E(IMPR)=122.219 E(VDW )=19.031 E(CDIH)=37.641 E(NOE )=11.167 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1664.479 E(kin)=796.687 temperature=993.584 | | Etotal =867.792 grad(E)=94.144 E(BOND)=269.576 E(ANGL)=443.839 | | E(IMPR)=77.968 E(VDW )=17.983 E(CDIH)=36.410 E(NOE )=22.016 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1681.584 E(kin)=799.362 temperature=996.920 | | Etotal =882.223 grad(E)=94.420 E(BOND)=302.834 E(ANGL)=403.615 | | E(IMPR)=107.201 E(VDW )=16.758 E(CDIH)=31.502 E(NOE )=20.312 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1688.809 E(kin)=768.079 temperature=957.905 | | Etotal =920.730 grad(E)=100.346 E(BOND)=315.763 E(ANGL)=441.364 | | E(IMPR)=87.584 E(VDW )=15.705 E(CDIH)=35.188 E(NOE )=25.125 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1652.568 E(kin)=823.239 temperature=1026.699 | | Etotal =829.329 grad(E)=92.236 E(BOND)=285.217 E(ANGL)=394.871 | | E(IMPR)=90.111 E(VDW )=15.039 E(CDIH)=30.704 E(NOE )=13.388 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1669.829 E(kin)=797.202 temperature=994.226 | | Etotal =872.628 grad(E)=99.294 E(BOND)=282.672 E(ANGL)=432.572 | | E(IMPR)=98.004 E(VDW )=14.753 E(CDIH)=27.123 E(NOE )=17.503 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1677.767 E(kin)=782.641 temperature=976.067 | | Etotal =895.126 grad(E)=98.817 E(BOND)=315.010 E(ANGL)=412.467 | | E(IMPR)=103.055 E(VDW )=13.796 E(CDIH)=33.238 E(NOE )=17.561 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1652.536 E(kin)=815.162 temperature=1016.625 | | Etotal =837.374 grad(E)=97.169 E(BOND)=281.930 E(ANGL)=389.859 | | E(IMPR)=103.210 E(VDW )=15.228 E(CDIH)=29.551 E(NOE )=17.596 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1670.993 E(kin)=780.368 temperature=973.232 | | Etotal =890.625 grad(E)=100.211 E(BOND)=314.919 E(ANGL)=378.098 | | E(IMPR)=128.110 E(VDW )=15.412 E(CDIH)=32.238 E(NOE )=21.848 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1670.205 E(kin)=795.802 temperature=992.480 | | Etotal =874.403 grad(E)=97.651 E(BOND)=253.594 E(ANGL)=441.880 | | E(IMPR)=107.874 E(VDW )=15.779 E(CDIH)=33.420 E(NOE )=21.856 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1681.330 E(kin)=766.573 temperature=956.027 | | Etotal =914.757 grad(E)=95.141 E(BOND)=289.571 E(ANGL)=436.389 | | E(IMPR)=110.199 E(VDW )=16.703 E(CDIH)=36.007 E(NOE )=25.889 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1714.921 E(kin)=810.683 temperature=1011.039 | | Etotal =904.239 grad(E)=97.927 E(BOND)=307.447 E(ANGL)=398.551 | | E(IMPR)=126.863 E(VDW )=15.703 E(CDIH)=33.879 E(NOE )=21.797 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1681.508 E(kin)=780.688 temperature=973.630 | | Etotal =900.820 grad(E)=96.408 E(BOND)=283.634 E(ANGL)=408.695 | | E(IMPR)=134.446 E(VDW )=15.207 E(CDIH)=35.759 E(NOE )=23.079 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1696.697 E(kin)=815.091 temperature=1016.536 | | Etotal =881.607 grad(E)=94.581 E(BOND)=297.266 E(ANGL)=417.089 | | E(IMPR)=102.536 E(VDW )=14.419 E(CDIH)=34.458 E(NOE )=15.839 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1709.929 E(kin)=809.946 temperature=1010.120 | | Etotal =899.983 grad(E)=98.190 E(BOND)=307.103 E(ANGL)=403.886 | | E(IMPR)=117.914 E(VDW )=14.456 E(CDIH)=35.248 E(NOE )=21.375 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1698.142 E(kin)=821.353 temperature=1024.346 | | Etotal =876.789 grad(E)=94.674 E(BOND)=290.838 E(ANGL)=374.590 | | E(IMPR)=129.786 E(VDW )=16.562 E(CDIH)=38.856 E(NOE )=26.156 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1694.272 E(kin)=855.792 temperature=1067.297 | | Etotal =838.480 grad(E)=92.174 E(BOND)=249.054 E(ANGL)=438.720 | | E(IMPR)=87.835 E(VDW )=16.234 E(CDIH)=33.378 E(NOE )=13.259 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1712.852 E(kin)=840.091 temperature=1047.715 | | Etotal =872.761 grad(E)=93.314 E(BOND)=253.352 E(ANGL)=399.067 | | E(IMPR)=132.894 E(VDW )=18.024 E(CDIH)=41.900 E(NOE )=27.524 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1693.143 E(kin)=834.888 temperature=1041.226 | | Etotal =858.254 grad(E)=95.993 E(BOND)=268.633 E(ANGL)=397.472 | | E(IMPR)=112.360 E(VDW )=17.579 E(CDIH)=41.281 E(NOE )=20.931 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1711.277 E(kin)=763.674 temperature=952.412 | | Etotal =947.603 grad(E)=102.160 E(BOND)=291.563 E(ANGL)=446.128 | | E(IMPR)=128.592 E(VDW )=18.064 E(CDIH)=43.715 E(NOE )=19.541 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1726.459 E(kin)=722.658 temperature=901.259 | | Etotal =1003.801 grad(E)=104.793 E(BOND)=296.599 E(ANGL)=475.225 | | E(IMPR)=146.377 E(VDW )=16.769 E(CDIH)=45.663 E(NOE )=23.168 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1704.247 E(kin)=801.274 temperature=999.304 | | Etotal =902.973 grad(E)=100.274 E(BOND)=282.152 E(ANGL)=429.692 | | E(IMPR)=108.545 E(VDW )=18.102 E(CDIH)=43.219 E(NOE )=21.264 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1685.402 E(kin)=819.453 temperature=1021.976 | | Etotal =865.949 grad(E)=93.794 E(BOND)=268.106 E(ANGL)=381.646 | | E(IMPR)=136.894 E(VDW )=17.268 E(CDIH)=46.547 E(NOE )=15.488 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1707.791 E(kin)=803.706 temperature=1002.338 | | Etotal =904.085 grad(E)=102.296 E(BOND)=272.171 E(ANGL)=440.122 | | E(IMPR)=125.101 E(VDW )=15.872 E(CDIH)=39.156 E(NOE )=11.663 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1710.633 E(kin)=760.608 temperature=948.589 | | Etotal =950.024 grad(E)=104.901 E(BOND)=279.924 E(ANGL)=479.726 | | E(IMPR)=119.430 E(VDW )=16.432 E(CDIH)=45.643 E(NOE )=8.870 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1689.221 E(kin)=790.582 temperature=985.971 | | Etotal =898.639 grad(E)=99.806 E(BOND)=275.151 E(ANGL)=449.994 | | E(IMPR)=101.235 E(VDW )=16.793 E(CDIH)=43.937 E(NOE )=11.528 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1691.564 E(kin)=844.562 temperature=1053.291 | | Etotal =847.002 grad(E)=94.335 E(BOND)=322.235 E(ANGL)=348.685 | | E(IMPR)=90.714 E(VDW )=16.770 E(CDIH)=41.497 E(NOE )=27.101 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1725.526 E(kin)=844.168 temperature=1052.799 | | Etotal =881.358 grad(E)=93.206 E(BOND)=280.759 E(ANGL)=409.683 | | E(IMPR)=105.295 E(VDW )=17.578 E(CDIH)=39.424 E(NOE )=28.618 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1705.933 E(kin)=792.383 temperature=988.216 | | Etotal =913.550 grad(E)=95.111 E(BOND)=300.370 E(ANGL)=423.022 | | E(IMPR)=106.032 E(VDW )=17.548 E(CDIH)=40.242 E(NOE )=26.336 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1705.160 E(kin)=785.026 temperature=979.041 | | Etotal =920.133 grad(E)=101.152 E(BOND)=298.171 E(ANGL)=447.470 | | E(IMPR)=108.086 E(VDW )=18.890 E(CDIH)=34.550 E(NOE )=12.966 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1675.213 E(kin)=763.093 temperature=951.687 | | Etotal =912.120 grad(E)=99.369 E(BOND)=288.537 E(ANGL)=438.238 | | E(IMPR)=121.882 E(VDW )=18.590 E(CDIH)=35.634 E(NOE )=9.238 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1672.655 E(kin)=836.507 temperature=1043.245 | | Etotal =836.148 grad(E)=90.816 E(BOND)=261.162 E(ANGL)=384.054 | | E(IMPR)=123.424 E(VDW )=17.738 E(CDIH)=32.833 E(NOE )=16.936 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3039.643 E(kin)=783.852 temperature=977.577 | | Etotal =2255.791 grad(E)=112.347 E(BOND)=277.196 E(ANGL)=418.361 | | E(IMPR)=118.273 E(VDW )=12.976 E(CDIH)=1403.658 E(NOE )=25.327 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1462.232 E(kin)=695.287 temperature=867.123 | | Etotal =766.945 grad(E)=68.196 E(BOND)=165.793 E(ANGL)=373.890 | | E(IMPR)=90.541 E(VDW )=15.114 E(CDIH)=35.548 E(NOE )=86.058 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.912761 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1467.509 E(kin)=695.287 temperature=867.123 | | Etotal =772.222 grad(E)=68.197 E(BOND)=165.793 E(ANGL)=373.890 | | E(IMPR)=90.541 E(VDW )=20.391 E(CDIH)=35.548 E(NOE )=86.058 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1518.444 E(kin)=695.752 temperature=867.704 | | Etotal =822.692 grad(E)=74.162 E(BOND)=205.052 E(ANGL)=355.301 | | E(IMPR)=86.013 E(VDW )=37.551 E(CDIH)=46.788 E(NOE )=91.986 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.964115 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1532.272 E(kin)=695.752 temperature=867.704 | | Etotal =836.520 grad(E)=74.163 E(BOND)=205.052 E(ANGL)=355.301 | | E(IMPR)=86.013 E(VDW )=51.380 E(CDIH)=46.788 E(NOE )=91.986 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1386.134 E(kin)=678.042 temperature=845.616 | | Etotal =708.092 grad(E)=73.187 E(BOND)=188.759 E(ANGL)=322.197 | | E(IMPR)=87.078 E(VDW )=18.043 E(CDIH)=39.970 E(NOE )=52.044 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994843 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1392.124 E(kin)=678.042 temperature=845.616 | | Etotal =714.082 grad(E)=73.190 E(BOND)=188.759 E(ANGL)=322.197 | | E(IMPR)=87.078 E(VDW )=24.033 E(CDIH)=39.970 E(NOE )=52.044 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1383.651 E(kin)=655.940 temperature=818.052 | | Etotal =727.711 grad(E)=72.069 E(BOND)=212.748 E(ANGL)=272.906 | | E(IMPR)=72.935 E(VDW )=42.180 E(CDIH)=29.175 E(NOE )=97.768 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02257 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1398.995 E(kin)=655.940 temperature=818.052 | | Etotal =743.055 grad(E)=72.070 E(BOND)=212.748 E(ANGL)=272.906 | | E(IMPR)=72.935 E(VDW )=57.524 E(CDIH)=29.175 E(NOE )=97.768 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1299.621 E(kin)=580.491 temperature=723.956 | | Etotal =719.130 grad(E)=75.233 E(BOND)=183.565 E(ANGL)=322.229 | | E(IMPR)=85.615 E(VDW )=25.007 E(CDIH)=45.107 E(NOE )=57.608 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965275 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1307.520 E(kin)=580.491 temperature=723.956 | | Etotal =727.029 grad(E)=75.237 E(BOND)=183.565 E(ANGL)=322.229 | | E(IMPR)=85.615 E(VDW )=32.906 E(CDIH)=45.107 E(NOE )=57.608 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1240.718 E(kin)=556.644 temperature=694.216 | | Etotal =684.074 grad(E)=71.126 E(BOND)=194.480 E(ANGL)=271.103 | | E(IMPR)=68.596 E(VDW )=41.442 E(CDIH)=18.687 E(NOE )=89.766 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991737 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1254.521 E(kin)=556.644 temperature=694.216 | | Etotal =697.877 grad(E)=71.123 E(BOND)=194.480 E(ANGL)=271.103 | | E(IMPR)=68.596 E(VDW )=55.245 E(CDIH)=18.687 E(NOE )=89.766 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1162.469 E(kin)=546.601 temperature=681.691 | | Etotal =615.868 grad(E)=68.381 E(BOND)=162.699 E(ANGL)=279.682 | | E(IMPR)=57.124 E(VDW )=23.780 E(CDIH)=27.770 E(NOE )=64.813 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04876 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1169.189 E(kin)=546.601 temperature=681.691 | | Etotal =622.587 grad(E)=68.380 E(BOND)=162.699 E(ANGL)=279.682 | | E(IMPR)=57.124 E(VDW )=30.500 E(CDIH)=27.770 E(NOE )=64.813 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1065.425 E(kin)=472.471 temperature=589.239 | | Etotal =592.954 grad(E)=66.789 E(BOND)=183.560 E(ANGL)=243.169 | | E(IMPR)=54.764 E(VDW )=26.144 E(CDIH)=23.690 E(NOE )=61.627 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982066 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1072.349 E(kin)=472.471 temperature=589.239 | | Etotal =599.878 grad(E)=66.792 E(BOND)=183.560 E(ANGL)=243.169 | | E(IMPR)=54.764 E(VDW )=33.068 E(CDIH)=23.690 E(NOE )=61.627 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1005.414 E(kin)=441.139 temperature=550.165 | | Etotal =564.275 grad(E)=67.287 E(BOND)=159.381 E(ANGL)=238.634 | | E(IMPR)=52.125 E(VDW )=42.448 E(CDIH)=24.493 E(NOE )=47.194 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00030 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1017.485 E(kin)=441.139 temperature=550.165 | | Etotal =576.345 grad(E)=67.309 E(BOND)=159.381 E(ANGL)=238.634 | | E(IMPR)=52.125 E(VDW )=54.518 E(CDIH)=24.493 E(NOE )=47.194 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=918.723 E(kin)=416.172 temperature=519.027 | | Etotal =502.551 grad(E)=64.186 E(BOND)=129.177 E(ANGL)=228.020 | | E(IMPR)=43.436 E(VDW )=24.484 E(CDIH)=8.466 E(NOE )=68.969 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03805 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=924.042 E(kin)=416.172 temperature=519.027 | | Etotal =507.870 grad(E)=64.212 E(BOND)=129.177 E(ANGL)=228.020 | | E(IMPR)=43.436 E(VDW )=29.803 E(CDIH)=8.466 E(NOE )=68.969 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=853.816 E(kin)=361.395 temperature=450.712 | | Etotal =492.421 grad(E)=63.420 E(BOND)=146.037 E(ANGL)=183.484 | | E(IMPR)=45.149 E(VDW )=33.368 E(CDIH)=22.455 E(NOE )=61.928 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00158 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=861.682 E(kin)=361.395 temperature=450.712 | | Etotal =500.286 grad(E)=63.445 E(BOND)=146.037 E(ANGL)=183.484 | | E(IMPR)=45.149 E(VDW )=41.233 E(CDIH)=22.455 E(NOE )=61.928 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=757.362 E(kin)=319.017 temperature=397.860 | | Etotal =438.345 grad(E)=59.162 E(BOND)=119.812 E(ANGL)=168.768 | | E(IMPR)=46.163 E(VDW )=29.425 E(CDIH)=18.534 E(NOE )=55.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994651 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=762.712 E(kin)=319.017 temperature=397.860 | | Etotal =443.695 grad(E)=59.164 E(BOND)=119.812 E(ANGL)=168.768 | | E(IMPR)=46.163 E(VDW )=34.775 E(CDIH)=18.534 E(NOE )=55.643 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=693.448 E(kin)=276.391 temperature=344.699 | | Etotal =417.057 grad(E)=59.750 E(BOND)=106.088 E(ANGL)=168.124 | | E(IMPR)=43.054 E(VDW )=22.954 E(CDIH)=13.829 E(NOE )=63.009 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984855 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=696.491 E(kin)=276.391 temperature=344.699 | | Etotal =420.101 grad(E)=59.776 E(BOND)=106.088 E(ANGL)=168.124 | | E(IMPR)=43.054 E(VDW )=25.997 E(CDIH)=13.829 E(NOE )=63.009 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=602.374 E(kin)=241.008 temperature=300.572 | | Etotal =361.366 grad(E)=51.602 E(BOND)=75.124 E(ANGL)=150.515 | | E(IMPR)=36.671 E(VDW )=14.817 E(CDIH)=8.958 E(NOE )=75.280 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00191 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=602.987 E(kin)=241.008 temperature=300.572 | | Etotal =361.978 grad(E)=51.600 E(BOND)=75.124 E(ANGL)=150.515 | | E(IMPR)=36.671 E(VDW )=15.429 E(CDIH)=8.958 E(NOE )=75.280 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=528.470 E(kin)=195.031 temperature=243.232 | | Etotal =333.439 grad(E)=50.935 E(BOND)=74.994 E(ANGL)=130.028 | | E(IMPR)=33.717 E(VDW )=14.666 E(CDIH)=16.835 E(NOE )=63.199 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972928 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=528.311 E(kin)=195.031 temperature=243.232 | | Etotal =333.280 grad(E)=50.961 E(BOND)=74.994 E(ANGL)=130.028 | | E(IMPR)=33.717 E(VDW )=14.507 E(CDIH)=16.835 E(NOE )=63.199 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=441.585 E(kin)=158.546 temperature=197.730 | | Etotal =283.040 grad(E)=44.514 E(BOND)=59.398 E(ANGL)=96.917 | | E(IMPR)=30.509 E(VDW )=16.913 E(CDIH)=10.825 E(NOE )=68.478 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988648 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=441.760 E(kin)=158.546 temperature=197.730 | | Etotal =283.214 grad(E)=44.580 E(BOND)=59.398 E(ANGL)=96.917 | | E(IMPR)=30.509 E(VDW )=17.087 E(CDIH)=10.825 E(NOE )=68.478 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=348.095 E(kin)=121.804 temperature=151.907 | | Etotal =226.292 grad(E)=38.427 E(BOND)=40.225 E(ANGL)=77.700 | | E(IMPR)=18.360 E(VDW )=10.201 E(CDIH)=13.749 E(NOE )=66.057 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01271 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.587 E(kin)=121.804 temperature=151.907 | | Etotal =224.783 grad(E)=38.425 E(BOND)=40.225 E(ANGL)=77.700 | | E(IMPR)=18.360 E(VDW )=8.692 E(CDIH)=13.749 E(NOE )=66.057 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=265.634 E(kin)=82.659 temperature=103.088 | | Etotal =182.975 grad(E)=32.025 E(BOND)=29.987 E(ANGL)=55.878 | | E(IMPR)=15.990 E(VDW )=5.113 E(CDIH)=14.453 E(NOE )=61.554 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03088 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =137.279 grad(E)=3.331 E(BOND)=6.371 E(ANGL)=23.991 | | E(IMPR)=4.149 E(VDW )=29.057 E(CDIH)=12.621 E(NOE )=61.090 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =131.794 grad(E)=2.164 E(BOND)=5.706 E(ANGL)=23.817 | | E(IMPR)=2.989 E(VDW )=24.446 E(CDIH)=12.496 E(NOE )=62.340 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =129.236 grad(E)=1.537 E(BOND)=5.254 E(ANGL)=23.064 | | E(IMPR)=3.036 E(VDW )=23.119 E(CDIH)=12.577 E(NOE )=62.186 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =127.464 grad(E)=1.318 E(BOND)=4.828 E(ANGL)=22.570 | | E(IMPR)=2.846 E(VDW )=21.638 E(CDIH)=11.994 E(NOE )=63.587 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =126.216 grad(E)=1.321 E(BOND)=4.461 E(ANGL)=21.537 | | E(IMPR)=2.764 E(VDW )=21.228 E(CDIH)=11.356 E(NOE )=64.870 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =125.024 grad(E)=0.794 E(BOND)=4.533 E(ANGL)=21.674 | | E(IMPR)=2.998 E(VDW )=20.177 E(CDIH)=11.441 E(NOE )=64.202 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =124.168 grad(E)=0.921 E(BOND)=4.152 E(ANGL)=21.683 | | E(IMPR)=2.937 E(VDW )=19.237 E(CDIH)=11.643 E(NOE )=64.517 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =123.479 grad(E)=0.885 E(BOND)=4.334 E(ANGL)=21.905 | | E(IMPR)=2.943 E(VDW )=18.384 E(CDIH)=11.484 E(NOE )=64.428 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =122.859 grad(E)=0.880 E(BOND)=4.312 E(ANGL)=21.446 | | E(IMPR)=3.027 E(VDW )=17.901 E(CDIH)=11.280 E(NOE )=64.892 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =122.120 grad(E)=0.847 E(BOND)=4.193 E(ANGL)=20.898 | | E(IMPR)=2.917 E(VDW )=17.569 E(CDIH)=11.136 E(NOE )=65.408 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =121.277 grad(E)=0.780 E(BOND)=4.133 E(ANGL)=20.955 | | E(IMPR)=3.001 E(VDW )=16.713 E(CDIH)=11.267 E(NOE )=65.208 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =120.764 grad(E)=0.655 E(BOND)=4.174 E(ANGL)=20.829 | | E(IMPR)=2.977 E(VDW )=16.225 E(CDIH)=11.365 E(NOE )=65.194 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =120.351 grad(E)=0.712 E(BOND)=4.118 E(ANGL)=20.957 | | E(IMPR)=3.026 E(VDW )=15.964 E(CDIH)=11.195 E(NOE )=65.090 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =120.031 grad(E)=0.421 E(BOND)=4.033 E(ANGL)=20.740 | | E(IMPR)=2.985 E(VDW )=15.849 E(CDIH)=11.028 E(NOE )=65.396 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =119.846 grad(E)=0.428 E(BOND)=4.013 E(ANGL)=20.953 | | E(IMPR)=2.923 E(VDW )=15.681 E(CDIH)=11.068 E(NOE )=65.209 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =119.621 grad(E)=0.681 E(BOND)=3.983 E(ANGL)=20.650 | | E(IMPR)=2.970 E(VDW )=15.611 E(CDIH)=11.143 E(NOE )=65.264 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0001 ----------------------- | Etotal =119.391 grad(E)=0.422 E(BOND)=4.138 E(ANGL)=20.797 | | E(IMPR)=2.961 E(VDW )=15.285 E(CDIH)=11.112 E(NOE )=65.098 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =119.255 grad(E)=0.278 E(BOND)=4.161 E(ANGL)=20.995 | | E(IMPR)=2.987 E(VDW )=15.149 E(CDIH)=11.133 E(NOE )=64.830 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =119.164 grad(E)=0.347 E(BOND)=4.161 E(ANGL)=21.080 | | E(IMPR)=3.027 E(VDW )=15.139 E(CDIH)=11.201 E(NOE )=64.557 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =119.051 grad(E)=0.334 E(BOND)=4.127 E(ANGL)=21.104 | | E(IMPR)=2.985 E(VDW )=15.057 E(CDIH)=11.212 E(NOE )=64.566 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =118.962 grad(E)=0.345 E(BOND)=4.105 E(ANGL)=20.877 | | E(IMPR)=2.957 E(VDW )=15.154 E(CDIH)=11.191 E(NOE )=64.677 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =118.856 grad(E)=0.274 E(BOND)=4.039 E(ANGL)=20.690 | | E(IMPR)=2.953 E(VDW )=14.969 E(CDIH)=11.260 E(NOE )=64.945 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =118.764 grad(E)=0.350 E(BOND)=3.990 E(ANGL)=20.781 | | E(IMPR)=2.959 E(VDW )=14.885 E(CDIH)=11.439 E(NOE )=64.711 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =118.642 grad(E)=0.452 E(BOND)=4.104 E(ANGL)=20.922 | | E(IMPR)=2.938 E(VDW )=14.816 E(CDIH)=11.644 E(NOE )=64.219 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =118.548 grad(E)=0.253 E(BOND)=4.076 E(ANGL)=20.799 | | E(IMPR)=3.009 E(VDW )=14.842 E(CDIH)=11.648 E(NOE )=64.173 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =118.487 grad(E)=0.338 E(BOND)=4.109 E(ANGL)=20.842 | | E(IMPR)=3.008 E(VDW )=14.822 E(CDIH)=11.687 E(NOE )=64.018 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0001 ----------------------- | Etotal =118.416 grad(E)=0.262 E(BOND)=4.107 E(ANGL)=21.007 | | E(IMPR)=3.015 E(VDW )=14.826 E(CDIH)=11.791 E(NOE )=63.670 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =118.359 grad(E)=0.351 E(BOND)=4.111 E(ANGL)=20.890 | | E(IMPR)=2.964 E(VDW )=14.779 E(CDIH)=11.845 E(NOE )=63.769 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =118.296 grad(E)=0.324 E(BOND)=4.121 E(ANGL)=20.621 | | E(IMPR)=2.948 E(VDW )=14.871 E(CDIH)=11.919 E(NOE )=63.816 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =118.184 grad(E)=0.354 E(BOND)=4.096 E(ANGL)=20.601 | | E(IMPR)=2.986 E(VDW )=14.840 E(CDIH)=12.083 E(NOE )=63.578 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =118.038 grad(E)=0.431 E(BOND)=4.173 E(ANGL)=20.620 | | E(IMPR)=2.977 E(VDW )=14.776 E(CDIH)=12.225 E(NOE )=63.267 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =117.917 grad(E)=0.296 E(BOND)=4.072 E(ANGL)=20.653 | | E(IMPR)=2.971 E(VDW )=14.835 E(CDIH)=12.540 E(NOE )=62.846 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =117.864 grad(E)=0.320 E(BOND)=4.072 E(ANGL)=20.787 | | E(IMPR)=3.007 E(VDW )=14.830 E(CDIH)=12.689 E(NOE )=62.480 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =117.735 grad(E)=0.358 E(BOND)=4.201 E(ANGL)=20.783 | | E(IMPR)=3.017 E(VDW )=14.909 E(CDIH)=12.703 E(NOE )=62.123 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =117.597 grad(E)=0.349 E(BOND)=4.251 E(ANGL)=20.712 | | E(IMPR)=3.101 E(VDW )=14.729 E(CDIH)=12.891 E(NOE )=61.913 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =117.475 grad(E)=0.375 E(BOND)=4.236 E(ANGL)=21.090 | | E(IMPR)=3.096 E(VDW )=14.329 E(CDIH)=13.179 E(NOE )=61.544 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =117.408 grad(E)=0.253 E(BOND)=4.292 E(ANGL)=21.131 | | E(IMPR)=3.094 E(VDW )=14.426 E(CDIH)=13.180 E(NOE )=61.286 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =117.312 grad(E)=0.510 E(BOND)=4.224 E(ANGL)=21.089 | | E(IMPR)=3.020 E(VDW )=14.516 E(CDIH)=13.180 E(NOE )=61.284 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =117.228 grad(E)=0.275 E(BOND)=4.207 E(ANGL)=20.927 | | E(IMPR)=3.038 E(VDW )=14.522 E(CDIH)=13.201 E(NOE )=61.333 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =117.146 grad(E)=0.276 E(BOND)=4.217 E(ANGL)=20.932 | | E(IMPR)=3.059 E(VDW )=14.565 E(CDIH)=13.151 E(NOE )=61.223 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.031 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.031 E(NOE)= 39.049 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.842947E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -52.872 Energy= 0.016 C= 1.000 Equil= -70.065 Delta= -7.193 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 162.455 Energy= 0.008 C= 1.000 Equil= 147.356 Delta= -5.099 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.833 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.929 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 2.999 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.99899 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.393767E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.526 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.526380 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.375 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.374780 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_55.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_55.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 56.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 949492856. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.02960 -0.06342 0.08168 ang. mom. [amu A/ps] : -16364.58856 62161.12926 46377.91191 kin. ener. [Kcal/mol] : 0.37189 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1576.138 E(kin)=796.609 temperature=993.487 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2002.046 E(kin)=803.151 temperature=1001.646 | | Etotal =1198.895 grad(E)=63.323 E(BOND)=255.617 E(ANGL)=380.439 | | E(IMPR)=77.596 E(VDW )=11.163 E(CDIH)=140.717 E(NOE )=333.363 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1929.298 E(kin)=859.364 temperature=1071.751 | | Etotal =1069.934 grad(E)=59.363 E(BOND)=212.294 E(ANGL)=382.161 | | E(IMPR)=90.644 E(VDW )=13.867 E(CDIH)=113.195 E(NOE )=257.773 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1863.700 E(kin)=825.567 temperature=1029.601 | | Etotal =1038.133 grad(E)=58.811 E(BOND)=213.029 E(ANGL)=455.160 | | E(IMPR)=91.265 E(VDW )=15.299 E(CDIH)=117.827 E(NOE )=145.552 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1763.122 E(kin)=814.051 temperature=1015.239 | | Etotal =949.071 grad(E)=55.217 E(BOND)=180.037 E(ANGL)=385.155 | | E(IMPR)=71.263 E(VDW )=18.230 E(CDIH)=124.711 E(NOE )=169.676 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1805.995 E(kin)=767.058 temperature=956.632 | | Etotal =1038.937 grad(E)=59.953 E(BOND)=245.955 E(ANGL)=374.044 | | E(IMPR)=91.028 E(VDW )=19.674 E(CDIH)=130.689 E(NOE )=177.548 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1759.801 E(kin)=818.072 temperature=1020.254 | | Etotal =941.729 grad(E)=58.013 E(BOND)=219.505 E(ANGL)=368.118 | | E(IMPR)=72.961 E(VDW )=20.277 E(CDIH)=111.017 E(NOE )=149.851 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1761.510 E(kin)=820.869 temperature=1023.742 | | Etotal =940.641 grad(E)=53.528 E(BOND)=190.968 E(ANGL)=431.749 | | E(IMPR)=65.762 E(VDW )=21.828 E(CDIH)=108.606 E(NOE )=121.729 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1711.566 E(kin)=791.041 temperature=986.543 | | Etotal =920.525 grad(E)=56.715 E(BOND)=191.784 E(ANGL)=416.705 | | E(IMPR)=69.068 E(VDW )=18.104 E(CDIH)=87.740 E(NOE )=137.124 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1730.850 E(kin)=800.281 temperature=998.067 | | Etotal =930.569 grad(E)=54.267 E(BOND)=207.074 E(ANGL)=342.033 | | E(IMPR)=96.014 E(VDW )=19.573 E(CDIH)=84.421 E(NOE )=181.454 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1810.397 E(kin)=803.275 temperature=1001.800 | | Etotal =1007.122 grad(E)=58.914 E(BOND)=224.470 E(ANGL)=436.980 | | E(IMPR)=72.688 E(VDW )=20.514 E(CDIH)=81.133 E(NOE )=171.336 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1763.712 E(kin)=768.161 temperature=958.008 | | Etotal =995.551 grad(E)=57.943 E(BOND)=226.192 E(ANGL)=411.194 | | E(IMPR)=83.239 E(VDW )=19.872 E(CDIH)=72.456 E(NOE )=182.597 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1799.325 E(kin)=806.039 temperature=1005.247 | | Etotal =993.286 grad(E)=57.643 E(BOND)=239.024 E(ANGL)=403.928 | | E(IMPR)=105.588 E(VDW )=20.254 E(CDIH)=81.503 E(NOE )=142.989 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1779.128 E(kin)=840.119 temperature=1047.750 | | Etotal =939.009 grad(E)=58.487 E(BOND)=202.312 E(ANGL)=390.162 | | E(IMPR)=115.084 E(VDW )=15.782 E(CDIH)=71.570 E(NOE )=144.099 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1730.256 E(kin)=835.817 temperature=1042.385 | | Etotal =894.439 grad(E)=55.501 E(BOND)=202.419 E(ANGL)=350.065 | | E(IMPR)=111.953 E(VDW )=13.686 E(CDIH)=74.050 E(NOE )=142.266 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1707.989 E(kin)=753.752 temperature=940.038 | | Etotal =954.237 grad(E)=60.811 E(BOND)=248.175 E(ANGL)=391.926 | | E(IMPR)=96.584 E(VDW )=12.002 E(CDIH)=76.163 E(NOE )=129.387 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1697.673 E(kin)=793.786 temperature=989.966 | | Etotal =903.887 grad(E)=55.195 E(BOND)=184.959 E(ANGL)=414.316 | | E(IMPR)=99.024 E(VDW )=13.156 E(CDIH)=80.353 E(NOE )=112.079 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1691.696 E(kin)=836.384 temperature=1043.091 | | Etotal =855.312 grad(E)=56.965 E(BOND)=182.039 E(ANGL)=355.539 | | E(IMPR)=87.747 E(VDW )=12.298 E(CDIH)=94.904 E(NOE )=122.785 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1686.917 E(kin)=785.959 temperature=980.205 | | Etotal =900.958 grad(E)=57.203 E(BOND)=212.210 E(ANGL)=366.669 | | E(IMPR)=103.551 E(VDW )=13.896 E(CDIH)=92.511 E(NOE )=112.122 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1684.221 E(kin)=782.885 temperature=976.371 | | Etotal =901.336 grad(E)=58.619 E(BOND)=230.562 E(ANGL)=365.585 | | E(IMPR)=75.601 E(VDW )=12.579 E(CDIH)=84.151 E(NOE )=132.859 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1692.930 E(kin)=795.438 temperature=992.026 | | Etotal =897.492 grad(E)=60.847 E(BOND)=219.851 E(ANGL)=371.487 | | E(IMPR)=76.602 E(VDW )=13.678 E(CDIH)=90.170 E(NOE )=125.704 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1694.597 E(kin)=804.287 temperature=1003.063 | | Etotal =890.310 grad(E)=57.054 E(BOND)=207.518 E(ANGL)=352.029 | | E(IMPR)=105.364 E(VDW )=14.892 E(CDIH)=83.800 E(NOE )=126.707 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1673.081 E(kin)=839.203 temperature=1046.608 | | Etotal =833.878 grad(E)=55.656 E(BOND)=200.569 E(ANGL)=340.855 | | E(IMPR)=102.724 E(VDW )=17.725 E(CDIH)=100.967 E(NOE )=71.039 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1654.815 E(kin)=846.961 temperature=1056.282 | | Etotal =807.854 grad(E)=56.376 E(BOND)=200.852 E(ANGL)=352.970 | | E(IMPR)=88.839 E(VDW )=20.937 E(CDIH)=119.199 E(NOE )=25.057 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1635.231 E(kin)=825.302 temperature=1029.271 | | Etotal =809.929 grad(E)=57.791 E(BOND)=190.524 E(ANGL)=363.717 | | E(IMPR)=97.219 E(VDW )=22.599 E(CDIH)=108.042 E(NOE )=27.828 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1650.610 E(kin)=799.413 temperature=996.984 | | Etotal =851.197 grad(E)=58.164 E(BOND)=224.563 E(ANGL)=377.025 | | E(IMPR)=97.502 E(VDW )=21.558 E(CDIH)=103.705 E(NOE )=26.844 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1654.027 E(kin)=768.399 temperature=958.305 | | Etotal =885.628 grad(E)=59.647 E(BOND)=228.607 E(ANGL)=391.743 | | E(IMPR)=82.243 E(VDW )=23.188 E(CDIH)=132.425 E(NOE )=27.421 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1709.948 E(kin)=794.090 temperature=990.346 | | Etotal =915.858 grad(E)=60.897 E(BOND)=246.048 E(ANGL)=410.801 | | E(IMPR)=88.310 E(VDW )=22.919 E(CDIH)=128.543 E(NOE )=19.238 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1688.146 E(kin)=789.530 temperature=984.659 | | Etotal =898.616 grad(E)=60.356 E(BOND)=252.339 E(ANGL)=382.378 | | E(IMPR)=96.560 E(VDW )=26.191 E(CDIH)=126.249 E(NOE )=14.898 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1600.295 E(kin)=812.427 temperature=1013.214 | | Etotal =787.867 grad(E)=56.263 E(BOND)=196.199 E(ANGL)=372.405 | | E(IMPR)=68.374 E(VDW )=24.569 E(CDIH)=109.420 E(NOE )=16.900 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1598.993 E(kin)=804.640 temperature=1003.502 | | Etotal =794.353 grad(E)=58.094 E(BOND)=217.858 E(ANGL)=333.233 | | E(IMPR)=86.362 E(VDW )=25.403 E(CDIH)=102.101 E(NOE )=29.396 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1648.024 E(kin)=784.968 temperature=978.968 | | Etotal =863.056 grad(E)=60.471 E(BOND)=241.721 E(ANGL)=380.737 | | E(IMPR)=75.147 E(VDW )=28.489 E(CDIH)=104.954 E(NOE )=32.008 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1642.574 E(kin)=799.475 temperature=997.061 | | Etotal =843.100 grad(E)=60.619 E(BOND)=214.290 E(ANGL)=395.296 | | E(IMPR)=87.872 E(VDW )=30.951 E(CDIH)=96.458 E(NOE )=18.233 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1646.574 E(kin)=771.320 temperature=961.948 | | Etotal =875.253 grad(E)=62.759 E(BOND)=268.137 E(ANGL)=376.815 | | E(IMPR)=72.803 E(VDW )=33.563 E(CDIH)=97.701 E(NOE )=26.233 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1622.162 E(kin)=795.184 temperature=991.709 | | Etotal =826.979 grad(E)=62.196 E(BOND)=261.721 E(ANGL)=332.087 | | E(IMPR)=77.746 E(VDW )=33.214 E(CDIH)=99.709 E(NOE )=22.503 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1638.880 E(kin)=796.879 temperature=993.823 | | Etotal =842.001 grad(E)=56.932 E(BOND)=205.830 E(ANGL)=387.839 | | E(IMPR)=103.375 E(VDW )=34.898 E(CDIH)=84.032 E(NOE )=26.027 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1614.978 E(kin)=809.003 temperature=1008.944 | | Etotal =805.975 grad(E)=58.123 E(BOND)=208.599 E(ANGL)=363.415 | | E(IMPR)=97.535 E(VDW )=36.924 E(CDIH)=77.329 E(NOE )=22.172 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1625.065 E(kin)=783.116 temperature=976.659 | | Etotal =841.949 grad(E)=57.868 E(BOND)=240.279 E(ANGL)=364.035 | | E(IMPR)=91.558 E(VDW )=37.009 E(CDIH)=82.138 E(NOE )=26.930 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1637.089 E(kin)=828.237 temperature=1032.931 | | Etotal =808.853 grad(E)=59.954 E(BOND)=242.188 E(ANGL)=311.831 | | E(IMPR)=100.010 E(VDW )=39.712 E(CDIH)=75.378 E(NOE )=39.734 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1666.317 E(kin)=776.318 temperature=968.181 | | Etotal =889.999 grad(E)=63.513 E(BOND)=268.129 E(ANGL)=392.640 | | E(IMPR)=78.396 E(VDW )=39.220 E(CDIH)=75.700 E(NOE )=35.914 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1652.455 E(kin)=802.451 temperature=1000.773 | | Etotal =850.003 grad(E)=58.810 E(BOND)=220.148 E(ANGL)=362.182 | | E(IMPR)=101.781 E(VDW )=39.284 E(CDIH)=65.923 E(NOE )=60.686 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1664.964 E(kin)=813.729 temperature=1014.838 | | Etotal =851.234 grad(E)=61.803 E(BOND)=234.259 E(ANGL)=349.697 | | E(IMPR)=91.619 E(VDW )=39.473 E(CDIH)=72.291 E(NOE )=63.896 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1686.139 E(kin)=800.206 temperature=997.973 | | Etotal =885.933 grad(E)=58.170 E(BOND)=235.705 E(ANGL)=421.285 | | E(IMPR)=71.537 E(VDW )=41.248 E(CDIH)=83.252 E(NOE )=32.906 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1659.806 E(kin)=758.070 temperature=945.423 | | Etotal =901.736 grad(E)=61.885 E(BOND)=257.105 E(ANGL)=393.714 | | E(IMPR)=111.234 E(VDW )=39.809 E(CDIH)=60.467 E(NOE )=39.406 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1655.750 E(kin)=806.811 temperature=1006.210 | | Etotal =848.940 grad(E)=61.543 E(BOND)=243.320 E(ANGL)=362.697 | | E(IMPR)=112.589 E(VDW )=40.319 E(CDIH)=51.037 E(NOE )=38.978 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1685.557 E(kin)=813.307 temperature=1014.311 | | Etotal =872.250 grad(E)=61.111 E(BOND)=235.868 E(ANGL)=436.195 | | E(IMPR)=77.470 E(VDW )=44.404 E(CDIH)=47.112 E(NOE )=31.201 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1654.365 E(kin)=806.181 temperature=1005.424 | | Etotal =848.184 grad(E)=60.929 E(BOND)=229.739 E(ANGL)=399.880 | | E(IMPR)=94.844 E(VDW )=48.878 E(CDIH)=44.413 E(NOE )=30.430 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1605.288 E(kin)=842.617 temperature=1050.866 | | Etotal =762.670 grad(E)=58.850 E(BOND)=221.733 E(ANGL)=346.795 | | E(IMPR)=74.857 E(VDW )=52.186 E(CDIH)=44.454 E(NOE )=22.646 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1583.029 E(kin)=804.888 temperature=1003.812 | | Etotal =778.140 grad(E)=57.717 E(BOND)=203.592 E(ANGL)=352.413 | | E(IMPR)=78.550 E(VDW )=59.872 E(CDIH)=55.295 E(NOE )=28.418 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1610.623 E(kin)=805.242 temperature=1004.254 | | Etotal =805.380 grad(E)=58.717 E(BOND)=214.900 E(ANGL)=355.292 | | E(IMPR)=96.710 E(VDW )=61.973 E(CDIH)=49.473 E(NOE )=27.032 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1612.659 E(kin)=789.616 temperature=984.766 | | Etotal =823.043 grad(E)=61.069 E(BOND)=243.515 E(ANGL)=380.083 | | E(IMPR)=67.459 E(VDW )=63.797 E(CDIH)=41.310 E(NOE )=26.879 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1602.932 E(kin)=806.975 temperature=1006.415 | | Etotal =795.957 grad(E)=59.024 E(BOND)=218.579 E(ANGL)=351.132 | | E(IMPR)=85.507 E(VDW )=66.525 E(CDIH)=49.888 E(NOE )=24.326 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1583.852 E(kin)=766.710 temperature=956.198 | | Etotal =817.142 grad(E)=61.619 E(BOND)=243.266 E(ANGL)=347.382 | | E(IMPR)=94.617 E(VDW )=63.374 E(CDIH)=49.857 E(NOE )=18.646 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1586.214 E(kin)=809.754 temperature=1009.880 | | Etotal =776.460 grad(E)=57.769 E(BOND)=223.463 E(ANGL)=343.586 | | E(IMPR)=70.263 E(VDW )=58.075 E(CDIH)=61.562 E(NOE )=19.511 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1619.271 E(kin)=817.383 temperature=1019.395 | | Etotal =801.888 grad(E)=58.751 E(BOND)=235.755 E(ANGL)=343.714 | | E(IMPR)=75.924 E(VDW )=51.844 E(CDIH)=65.597 E(NOE )=29.052 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1592.641 E(kin)=797.102 temperature=994.102 | | Etotal =795.539 grad(E)=59.576 E(BOND)=240.186 E(ANGL)=349.875 | | E(IMPR)=69.148 E(VDW )=50.667 E(CDIH)=70.906 E(NOE )=14.757 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1605.274 E(kin)=835.070 temperature=1041.454 | | Etotal =770.204 grad(E)=59.501 E(BOND)=225.494 E(ANGL)=347.705 | | E(IMPR)=63.052 E(VDW )=50.120 E(CDIH)=76.463 E(NOE )=7.370 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1604.384 E(kin)=840.497 temperature=1048.221 | | Etotal =763.888 grad(E)=58.081 E(BOND)=210.961 E(ANGL)=352.821 | | E(IMPR)=55.470 E(VDW )=50.690 E(CDIH)=71.735 E(NOE )=22.210 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1558.658 E(kin)=817.787 temperature=1019.899 | | Etotal =740.871 grad(E)=57.094 E(BOND)=222.284 E(ANGL)=338.984 | | E(IMPR)=71.825 E(VDW )=47.095 E(CDIH)=54.141 E(NOE )=6.541 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1584.315 E(kin)=808.181 temperature=1007.919 | | Etotal =776.133 grad(E)=58.212 E(BOND)=202.937 E(ANGL)=361.521 | | E(IMPR)=79.454 E(VDW )=45.377 E(CDIH)=61.110 E(NOE )=25.733 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1578.308 E(kin)=832.323 temperature=1038.027 | | Etotal =745.985 grad(E)=55.626 E(BOND)=198.929 E(ANGL)=346.893 | | E(IMPR)=83.416 E(VDW )=42.718 E(CDIH)=51.176 E(NOE )=22.852 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1596.485 E(kin)=839.378 temperature=1046.825 | | Etotal =757.107 grad(E)=57.417 E(BOND)=190.327 E(ANGL)=342.372 | | E(IMPR)=103.011 E(VDW )=38.421 E(CDIH)=50.926 E(NOE )=32.050 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1589.905 E(kin)=817.513 temperature=1019.557 | | Etotal =772.391 grad(E)=58.348 E(BOND)=217.221 E(ANGL)=346.674 | | E(IMPR)=93.556 E(VDW )=37.400 E(CDIH)=53.692 E(NOE )=23.849 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1603.500 E(kin)=785.036 temperature=979.054 | | Etotal =818.464 grad(E)=60.156 E(BOND)=215.000 E(ANGL)=393.590 | | E(IMPR)=96.156 E(VDW )=36.332 E(CDIH)=58.488 E(NOE )=18.899 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1651.392 E(kin)=785.415 temperature=979.527 | | Etotal =865.977 grad(E)=59.890 E(BOND)=249.216 E(ANGL)=373.791 | | E(IMPR)=123.393 E(VDW )=37.118 E(CDIH)=56.609 E(NOE )=25.850 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1655.171 E(kin)=766.795 temperature=956.304 | | Etotal =888.376 grad(E)=61.022 E(BOND)=225.062 E(ANGL)=439.097 | | E(IMPR)=105.363 E(VDW )=32.263 E(CDIH)=51.318 E(NOE )=35.273 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1626.031 E(kin)=817.013 temperature=1018.934 | | Etotal =809.018 grad(E)=59.191 E(BOND)=247.008 E(ANGL)=394.380 | | E(IMPR)=89.167 E(VDW )=29.430 E(CDIH)=40.064 E(NOE )=8.969 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1584.333 E(kin)=831.847 temperature=1037.434 | | Etotal =752.486 grad(E)=57.279 E(BOND)=225.339 E(ANGL)=358.592 | | E(IMPR)=88.432 E(VDW )=24.923 E(CDIH)=39.981 E(NOE )=15.220 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1552.597 E(kin)=801.803 temperature=999.965 | | Etotal =750.794 grad(E)=59.411 E(BOND)=206.137 E(ANGL)=387.947 | | E(IMPR)=81.249 E(VDW )=21.055 E(CDIH)=39.015 E(NOE )=15.391 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1542.251 E(kin)=804.825 temperature=1003.733 | | Etotal =737.426 grad(E)=57.143 E(BOND)=207.407 E(ANGL)=369.835 | | E(IMPR)=69.596 E(VDW )=17.570 E(CDIH)=40.697 E(NOE )=32.321 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1572.302 E(kin)=839.731 temperature=1047.266 | | Etotal =732.571 grad(E)=59.656 E(BOND)=201.457 E(ANGL)=353.710 | | E(IMPR)=74.878 E(VDW )=15.463 E(CDIH)=46.256 E(NOE )=40.807 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1562.288 E(kin)=813.641 temperature=1014.728 | | Etotal =748.647 grad(E)=60.360 E(BOND)=213.441 E(ANGL)=377.573 | | E(IMPR)=62.058 E(VDW )=15.741 E(CDIH)=51.089 E(NOE )=28.746 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1607.688 E(kin)=785.223 temperature=979.286 | | Etotal =822.465 grad(E)=62.222 E(BOND)=222.803 E(ANGL)=414.802 | | E(IMPR)=69.716 E(VDW )=15.829 E(CDIH)=57.664 E(NOE )=41.651 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1641.432 E(kin)=810.202 temperature=1010.439 | | Etotal =831.230 grad(E)=63.630 E(BOND)=259.792 E(ANGL)=380.371 | | E(IMPR)=88.487 E(VDW )=14.530 E(CDIH)=50.631 E(NOE )=37.418 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1597.453 E(kin)=772.436 temperature=963.340 | | Etotal =825.017 grad(E)=63.673 E(BOND)=235.628 E(ANGL)=403.369 | | E(IMPR)=80.173 E(VDW )=14.643 E(CDIH)=58.529 E(NOE )=32.674 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1628.061 E(kin)=805.708 temperature=1004.835 | | Etotal =822.353 grad(E)=61.129 E(BOND)=211.586 E(ANGL)=402.790 | | E(IMPR)=72.685 E(VDW )=14.598 E(CDIH)=83.587 E(NOE )=37.106 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1637.862 E(kin)=827.994 temperature=1032.628 | | Etotal =809.868 grad(E)=60.137 E(BOND)=199.282 E(ANGL)=407.373 | | E(IMPR)=84.032 E(VDW )=15.422 E(CDIH)=77.543 E(NOE )=26.216 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1603.765 E(kin)=835.965 temperature=1042.569 | | Etotal =767.800 grad(E)=62.195 E(BOND)=228.468 E(ANGL)=332.745 | | E(IMPR)=79.410 E(VDW )=17.220 E(CDIH)=80.145 E(NOE )=29.813 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1593.309 E(kin)=806.071 temperature=1005.288 | | Etotal =787.238 grad(E)=62.087 E(BOND)=245.229 E(ANGL)=352.054 | | E(IMPR)=78.933 E(VDW )=18.856 E(CDIH)=56.305 E(NOE )=35.860 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1600.369 E(kin)=786.308 temperature=980.640 | | Etotal =814.062 grad(E)=62.644 E(BOND)=246.019 E(ANGL)=360.737 | | E(IMPR)=104.319 E(VDW )=18.669 E(CDIH)=42.036 E(NOE )=42.282 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1649.291 E(kin)=802.077 temperature=1000.306 | | Etotal =847.214 grad(E)=65.437 E(BOND)=260.974 E(ANGL)=394.849 | | E(IMPR)=81.192 E(VDW )=18.823 E(CDIH)=52.065 E(NOE )=39.310 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1637.498 E(kin)=803.691 temperature=1002.319 | | Etotal =833.807 grad(E)=65.845 E(BOND)=247.173 E(ANGL)=371.136 | | E(IMPR)=80.515 E(VDW )=18.678 E(CDIH)=70.529 E(NOE )=45.775 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1669.036 E(kin)=814.883 temperature=1016.277 | | Etotal =854.153 grad(E)=62.572 E(BOND)=204.613 E(ANGL)=402.460 | | E(IMPR)=106.428 E(VDW )=19.811 E(CDIH)=80.840 E(NOE )=40.002 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1635.415 E(kin)=802.696 temperature=1001.078 | | Etotal =832.719 grad(E)=62.788 E(BOND)=248.296 E(ANGL)=386.165 | | E(IMPR)=100.116 E(VDW )=22.171 E(CDIH)=56.627 E(NOE )=19.343 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1593.944 E(kin)=783.294 temperature=976.880 | | Etotal =810.651 grad(E)=65.897 E(BOND)=261.610 E(ANGL)=368.469 | | E(IMPR)=88.627 E(VDW )=26.547 E(CDIH)=42.157 E(NOE )=23.241 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1598.324 E(kin)=809.220 temperature=1009.214 | | Etotal =789.104 grad(E)=60.768 E(BOND)=215.672 E(ANGL)=354.873 | | E(IMPR)=92.273 E(VDW )=27.433 E(CDIH)=54.194 E(NOE )=44.659 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1602.494 E(kin)=755.588 temperature=942.328 | | Etotal =846.905 grad(E)=66.161 E(BOND)=247.249 E(ANGL)=417.745 | | E(IMPR)=68.262 E(VDW )=28.795 E(CDIH)=39.302 E(NOE )=45.551 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1646.349 E(kin)=804.986 temperature=1003.934 | | Etotal =841.363 grad(E)=65.990 E(BOND)=247.552 E(ANGL)=388.909 | | E(IMPR)=75.417 E(VDW )=28.189 E(CDIH)=47.395 E(NOE )=53.901 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1599.234 E(kin)=832.931 temperature=1038.786 | | Etotal =766.302 grad(E)=61.902 E(BOND)=232.138 E(ANGL)=372.370 | | E(IMPR)=57.417 E(VDW )=26.199 E(CDIH)=49.045 E(NOE )=29.132 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1567.722 E(kin)=797.812 temperature=994.988 | | Etotal =769.909 grad(E)=62.485 E(BOND)=231.369 E(ANGL)=372.721 | | E(IMPR)=66.083 E(VDW )=25.606 E(CDIH)=32.410 E(NOE )=41.720 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1567.322 E(kin)=820.334 temperature=1023.075 | | Etotal =746.988 grad(E)=59.496 E(BOND)=203.088 E(ANGL)=368.961 | | E(IMPR)=91.503 E(VDW )=25.847 E(CDIH)=37.155 E(NOE )=20.435 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1579.239 E(kin)=796.897 temperature=993.846 | | Etotal =782.342 grad(E)=66.332 E(BOND)=257.905 E(ANGL)=347.141 | | E(IMPR)=78.838 E(VDW )=24.454 E(CDIH)=42.724 E(NOE )=31.279 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1526.614 E(kin)=801.668 temperature=999.796 | | Etotal =724.946 grad(E)=62.990 E(BOND)=250.924 E(ANGL)=333.508 | | E(IMPR)=61.802 E(VDW )=24.514 E(CDIH)=35.528 E(NOE )=18.670 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1560.089 E(kin)=804.024 temperature=1002.735 | | Etotal =756.065 grad(E)=60.315 E(BOND)=239.364 E(ANGL)=353.159 | | E(IMPR)=87.029 E(VDW )=23.156 E(CDIH)=36.238 E(NOE )=17.119 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1565.953 E(kin)=784.332 temperature=978.175 | | Etotal =781.621 grad(E)=65.999 E(BOND)=253.819 E(ANGL)=369.223 | | E(IMPR)=77.164 E(VDW )=22.707 E(CDIH)=30.325 E(NOE )=28.384 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1588.508 E(kin)=815.593 temperature=1017.163 | | Etotal =772.915 grad(E)=66.019 E(BOND)=243.426 E(ANGL)=362.361 | | E(IMPR)=81.931 E(VDW )=21.655 E(CDIH)=34.878 E(NOE )=28.665 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1558.773 E(kin)=774.385 temperature=965.770 | | Etotal =784.388 grad(E)=64.215 E(BOND)=237.235 E(ANGL)=375.897 | | E(IMPR)=94.910 E(VDW )=20.018 E(CDIH)=27.682 E(NOE )=28.647 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1587.559 E(kin)=773.820 temperature=965.066 | | Etotal =813.739 grad(E)=65.986 E(BOND)=243.643 E(ANGL)=413.551 | | E(IMPR)=73.436 E(VDW )=16.551 E(CDIH)=30.216 E(NOE )=36.342 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1568.025 E(kin)=817.778 temperature=1019.888 | | Etotal =750.247 grad(E)=62.007 E(BOND)=241.144 E(ANGL)=380.415 | | E(IMPR)=69.242 E(VDW )=15.820 E(CDIH)=20.219 E(NOE )=23.408 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1605.177 E(kin)=810.328 temperature=1010.597 | | Etotal =794.849 grad(E)=62.989 E(BOND)=243.254 E(ANGL)=374.409 | | E(IMPR)=93.225 E(VDW )=13.237 E(CDIH)=33.260 E(NOE )=37.465 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1597.604 E(kin)=800.452 temperature=998.280 | | Etotal =797.151 grad(E)=61.336 E(BOND)=237.599 E(ANGL)=412.158 | | E(IMPR)=81.204 E(VDW )=12.788 E(CDIH)=33.581 E(NOE )=19.822 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1551.598 E(kin)=821.244 temperature=1024.210 | | Etotal =730.354 grad(E)=63.352 E(BOND)=236.506 E(ANGL)=360.510 | | E(IMPR)=75.018 E(VDW )=14.066 E(CDIH)=21.436 E(NOE )=22.820 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1575.474 E(kin)=798.298 temperature=995.593 | | Etotal =777.176 grad(E)=62.378 E(BOND)=244.834 E(ANGL)=381.711 | | E(IMPR)=71.554 E(VDW )=15.078 E(CDIH)=37.936 E(NOE )=26.063 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1557.482 E(kin)=797.418 temperature=994.496 | | Etotal =760.064 grad(E)=64.608 E(BOND)=267.999 E(ANGL)=346.964 | | E(IMPR)=75.789 E(VDW )=16.500 E(CDIH)=28.738 E(NOE )=24.074 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1576.130 E(kin)=779.045 temperature=971.582 | | Etotal =797.085 grad(E)=63.370 E(BOND)=282.470 E(ANGL)=374.010 | | E(IMPR)=80.309 E(VDW )=17.714 E(CDIH)=20.635 E(NOE )=21.947 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1576.109 E(kin)=765.112 temperature=954.206 | | Etotal =810.996 grad(E)=66.598 E(BOND)=276.652 E(ANGL)=394.813 | | E(IMPR)=79.649 E(VDW )=18.540 E(CDIH)=19.572 E(NOE )=21.771 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1573.435 E(kin)=810.921 temperature=1011.335 | | Etotal =762.514 grad(E)=64.599 E(BOND)=258.379 E(ANGL)=357.606 | | E(IMPR)=85.292 E(VDW )=19.771 E(CDIH)=21.078 E(NOE )=20.388 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1553.208 E(kin)=805.738 temperature=1004.872 | | Etotal =747.470 grad(E)=61.800 E(BOND)=250.249 E(ANGL)=367.741 | | E(IMPR)=73.310 E(VDW )=19.916 E(CDIH)=16.515 E(NOE )=19.739 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1550.475 E(kin)=791.326 temperature=986.898 | | Etotal =759.149 grad(E)=63.875 E(BOND)=244.460 E(ANGL)=374.232 | | E(IMPR)=78.434 E(VDW )=21.095 E(CDIH)=19.557 E(NOE )=21.371 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1573.593 E(kin)=814.745 temperature=1016.104 | | Etotal =758.848 grad(E)=60.417 E(BOND)=236.640 E(ANGL)=388.985 | | E(IMPR)=70.943 E(VDW )=22.068 E(CDIH)=18.248 E(NOE )=21.965 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1568.406 E(kin)=836.238 temperature=1042.910 | | Etotal =732.168 grad(E)=60.928 E(BOND)=224.037 E(ANGL)=348.647 | | E(IMPR)=80.292 E(VDW )=21.984 E(CDIH)=19.310 E(NOE )=37.899 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1562.191 E(kin)=797.274 temperature=994.316 | | Etotal =764.917 grad(E)=63.369 E(BOND)=251.980 E(ANGL)=385.428 | | E(IMPR)=73.809 E(VDW )=22.493 E(CDIH)=16.523 E(NOE )=14.684 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1530.045 E(kin)=807.272 temperature=1006.785 | | Etotal =722.773 grad(E)=61.030 E(BOND)=222.385 E(ANGL)=365.953 | | E(IMPR)=80.291 E(VDW )=22.126 E(CDIH)=24.424 E(NOE )=7.594 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1552.672 E(kin)=816.473 temperature=1018.260 | | Etotal =736.199 grad(E)=60.317 E(BOND)=239.048 E(ANGL)=358.377 | | E(IMPR)=73.078 E(VDW )=20.258 E(CDIH)=27.817 E(NOE )=17.620 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1560.618 E(kin)=794.529 temperature=990.893 | | Etotal =766.088 grad(E)=59.852 E(BOND)=232.914 E(ANGL)=404.073 | | E(IMPR)=66.450 E(VDW )=21.561 E(CDIH)=27.035 E(NOE )=14.056 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1531.430 E(kin)=792.965 temperature=988.942 | | Etotal =738.465 grad(E)=62.918 E(BOND)=230.520 E(ANGL)=361.157 | | E(IMPR)=78.445 E(VDW )=22.878 E(CDIH)=13.383 E(NOE )=32.083 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1574.185 E(kin)=788.895 temperature=983.866 | | Etotal =785.290 grad(E)=63.325 E(BOND)=271.126 E(ANGL)=377.269 | | E(IMPR)=77.011 E(VDW )=25.103 E(CDIH)=21.375 E(NOE )=13.406 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1566.849 E(kin)=776.888 temperature=968.891 | | Etotal =789.961 grad(E)=63.509 E(BOND)=272.826 E(ANGL)=375.156 | | E(IMPR)=75.468 E(VDW )=25.775 E(CDIH)=18.169 E(NOE )=22.568 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1565.650 E(kin)=777.444 temperature=969.585 | | Etotal =788.207 grad(E)=63.094 E(BOND)=230.158 E(ANGL)=403.921 | | E(IMPR)=78.563 E(VDW )=24.436 E(CDIH)=22.366 E(NOE )=28.762 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1587.460 E(kin)=795.728 temperature=992.388 | | Etotal =791.732 grad(E)=63.531 E(BOND)=245.410 E(ANGL)=413.267 | | E(IMPR)=64.612 E(VDW )=23.187 E(CDIH)=23.795 E(NOE )=21.461 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1539.784 E(kin)=841.879 temperature=1049.944 | | Etotal =697.905 grad(E)=59.389 E(BOND)=226.942 E(ANGL)=333.190 | | E(IMPR)=73.871 E(VDW )=21.111 E(CDIH)=21.455 E(NOE )=21.336 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1549.338 E(kin)=793.944 temperature=990.163 | | Etotal =755.394 grad(E)=61.936 E(BOND)=258.638 E(ANGL)=348.711 | | E(IMPR)=81.538 E(VDW )=19.974 E(CDIH)=19.255 E(NOE )=27.279 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1556.623 E(kin)=810.325 temperature=1010.592 | | Etotal =746.298 grad(E)=60.990 E(BOND)=260.185 E(ANGL)=312.419 | | E(IMPR)=93.643 E(VDW )=20.674 E(CDIH)=21.187 E(NOE )=38.189 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1574.818 E(kin)=798.360 temperature=995.670 | | Etotal =776.458 grad(E)=63.162 E(BOND)=247.078 E(ANGL)=367.521 | | E(IMPR)=102.722 E(VDW )=19.504 E(CDIH)=20.501 E(NOE )=19.133 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1550.631 E(kin)=808.739 temperature=1008.614 | | Etotal =741.893 grad(E)=59.182 E(BOND)=214.601 E(ANGL)=368.533 | | E(IMPR)=85.109 E(VDW )=17.052 E(CDIH)=28.540 E(NOE )=28.057 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1568.461 E(kin)=830.972 temperature=1036.343 | | Etotal =737.489 grad(E)=61.912 E(BOND)=230.177 E(ANGL)=367.748 | | E(IMPR)=71.420 E(VDW )=17.325 E(CDIH)=27.390 E(NOE )=23.429 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1578.262 E(kin)=832.700 temperature=1038.497 | | Etotal =745.562 grad(E)=60.578 E(BOND)=244.844 E(ANGL)=358.263 | | E(IMPR)=93.378 E(VDW )=16.855 E(CDIH)=18.408 E(NOE )=13.813 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1533.663 E(kin)=823.450 temperature=1026.961 | | Etotal =710.213 grad(E)=61.630 E(BOND)=233.207 E(ANGL)=367.049 | | E(IMPR)=61.731 E(VDW )=17.193 E(CDIH)=14.019 E(NOE )=17.013 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1560.083 E(kin)=835.847 temperature=1042.422 | | Etotal =724.236 grad(E)=58.664 E(BOND)=218.531 E(ANGL)=355.500 | | E(IMPR)=89.455 E(VDW )=17.392 E(CDIH)=16.592 E(NOE )=26.767 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1567.257 E(kin)=786.030 temperature=980.293 | | Etotal =781.227 grad(E)=60.888 E(BOND)=245.342 E(ANGL)=386.488 | | E(IMPR)=85.385 E(VDW )=15.787 E(CDIH)=26.160 E(NOE )=22.065 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1545.369 E(kin)=770.764 temperature=961.254 | | Etotal =774.605 grad(E)=62.925 E(BOND)=248.012 E(ANGL)=371.063 | | E(IMPR)=91.736 E(VDW )=14.864 E(CDIH)=27.621 E(NOE )=21.309 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1594.389 E(kin)=788.061 temperature=982.826 | | Etotal =806.329 grad(E)=61.860 E(BOND)=253.440 E(ANGL)=399.732 | | E(IMPR)=70.547 E(VDW )=14.196 E(CDIH)=42.868 E(NOE )=25.545 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1563.403 E(kin)=742.793 temperature=926.371 | | Etotal =820.609 grad(E)=64.891 E(BOND)=268.317 E(ANGL)=399.487 | | E(IMPR)=72.321 E(VDW )=15.088 E(CDIH)=47.814 E(NOE )=17.583 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1591.262 E(kin)=803.905 temperature=1002.586 | | Etotal =787.356 grad(E)=65.440 E(BOND)=268.301 E(ANGL)=355.567 | | E(IMPR)=89.113 E(VDW )=16.551 E(CDIH)=42.599 E(NOE )=15.225 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1594.628 E(kin)=787.393 temperature=981.993 | | Etotal =807.235 grad(E)=63.673 E(BOND)=241.528 E(ANGL)=385.507 | | E(IMPR)=89.999 E(VDW )=17.207 E(CDIH)=34.152 E(NOE )=38.842 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1582.616 E(kin)=835.315 temperature=1041.759 | | Etotal =747.301 grad(E)=62.505 E(BOND)=226.406 E(ANGL)=356.037 | | E(IMPR)=88.752 E(VDW )=20.077 E(CDIH)=32.232 E(NOE )=23.797 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1581.039 E(kin)=776.801 temperature=968.783 | | Etotal =804.238 grad(E)=65.240 E(BOND)=267.472 E(ANGL)=363.796 | | E(IMPR)=95.845 E(VDW )=19.652 E(CDIH)=27.382 E(NOE )=30.090 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1580.345 E(kin)=798.252 temperature=995.535 | | Etotal =782.094 grad(E)=63.811 E(BOND)=235.056 E(ANGL)=397.792 | | E(IMPR)=69.605 E(VDW )=18.527 E(CDIH)=22.427 E(NOE )=38.686 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1618.669 E(kin)=791.340 temperature=986.915 | | Etotal =827.329 grad(E)=63.523 E(BOND)=233.795 E(ANGL)=404.643 | | E(IMPR)=107.231 E(VDW )=20.041 E(CDIH)=30.356 E(NOE )=31.263 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1613.878 E(kin)=798.012 temperature=995.236 | | Etotal =815.867 grad(E)=64.462 E(BOND)=253.287 E(ANGL)=407.014 | | E(IMPR)=83.561 E(VDW )=21.523 E(CDIH)=26.238 E(NOE )=24.243 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1572.779 E(kin)=796.972 temperature=993.939 | | Etotal =775.807 grad(E)=63.011 E(BOND)=253.516 E(ANGL)=371.712 | | E(IMPR)=75.954 E(VDW )=23.385 E(CDIH)=20.124 E(NOE )=31.115 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1540.433 E(kin)=801.271 temperature=999.300 | | Etotal =739.163 grad(E)=63.624 E(BOND)=235.002 E(ANGL)=358.147 | | E(IMPR)=96.771 E(VDW )=24.136 E(CDIH)=10.242 E(NOE )=14.864 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1555.488 E(kin)=811.441 temperature=1011.985 | | Etotal =744.047 grad(E)=63.627 E(BOND)=259.547 E(ANGL)=360.881 | | E(IMPR)=63.418 E(VDW )=25.284 E(CDIH)=22.008 E(NOE )=12.908 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1550.010 E(kin)=757.941 temperature=945.262 | | Etotal =792.069 grad(E)=65.725 E(BOND)=248.923 E(ANGL)=392.910 | | E(IMPR)=81.058 E(VDW )=25.082 E(CDIH)=25.660 E(NOE )=18.437 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1536.270 E(kin)=802.723 temperature=1001.112 | | Etotal =733.548 grad(E)=63.410 E(BOND)=262.742 E(ANGL)=352.043 | | E(IMPR)=65.876 E(VDW )=24.237 E(CDIH)=14.038 E(NOE )=14.613 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1566.942 E(kin)=783.797 temperature=977.508 | | Etotal =783.146 grad(E)=68.068 E(BOND)=282.179 E(ANGL)=362.030 | | E(IMPR)=76.565 E(VDW )=22.866 E(CDIH)=14.849 E(NOE )=24.656 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1577.004 E(kin)=815.735 temperature=1017.340 | | Etotal =761.269 grad(E)=65.577 E(BOND)=245.290 E(ANGL)=388.497 | | E(IMPR)=65.216 E(VDW )=24.693 E(CDIH)=24.209 E(NOE )=13.365 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1563.408 E(kin)=806.727 temperature=1006.106 | | Etotal =756.681 grad(E)=64.060 E(BOND)=255.842 E(ANGL)=353.492 | | E(IMPR)=68.143 E(VDW )=25.339 E(CDIH)=25.118 E(NOE )=28.747 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1559.245 E(kin)=832.361 temperature=1038.075 | | Etotal =726.884 grad(E)=65.165 E(BOND)=262.460 E(ANGL)=341.755 | | E(IMPR)=63.786 E(VDW )=27.559 E(CDIH)=16.280 E(NOE )=15.044 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1528.160 E(kin)=776.792 temperature=968.773 | | Etotal =751.368 grad(E)=61.605 E(BOND)=237.681 E(ANGL)=380.337 | | E(IMPR)=78.283 E(VDW )=27.239 E(CDIH)=10.043 E(NOE )=17.784 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1528.653 E(kin)=806.178 temperature=1005.421 | | Etotal =722.475 grad(E)=62.940 E(BOND)=269.019 E(ANGL)=338.880 | | E(IMPR)=65.596 E(VDW )=24.653 E(CDIH)=10.319 E(NOE )=14.007 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1546.435 E(kin)=778.235 temperature=970.571 | | Etotal =768.200 grad(E)=62.295 E(BOND)=242.395 E(ANGL)=398.099 | | E(IMPR)=78.408 E(VDW )=22.370 E(CDIH)=20.354 E(NOE )=6.574 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1588.671 E(kin)=803.056 temperature=1001.528 | | Etotal =785.615 grad(E)=66.315 E(BOND)=245.882 E(ANGL)=409.118 | | E(IMPR)=72.903 E(VDW )=21.691 E(CDIH)=22.773 E(NOE )=13.248 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1590.645 E(kin)=816.981 temperature=1018.893 | | Etotal =773.665 grad(E)=62.042 E(BOND)=273.599 E(ANGL)=363.351 | | E(IMPR)=69.227 E(VDW )=19.811 E(CDIH)=19.295 E(NOE )=28.380 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1597.897 E(kin)=804.965 temperature=1003.908 | | Etotal =792.932 grad(E)=64.520 E(BOND)=262.986 E(ANGL)=373.136 | | E(IMPR)=79.865 E(VDW )=20.066 E(CDIH)=13.052 E(NOE )=43.827 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1588.458 E(kin)=811.826 temperature=1012.465 | | Etotal =776.632 grad(E)=63.567 E(BOND)=250.028 E(ANGL)=364.305 | | E(IMPR)=93.504 E(VDW )=21.407 E(CDIH)=20.899 E(NOE )=26.489 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1576.054 E(kin)=835.169 temperature=1041.577 | | Etotal =740.885 grad(E)=63.116 E(BOND)=294.625 E(ANGL)=343.932 | | E(IMPR)=47.277 E(VDW )=19.900 E(CDIH)=22.731 E(NOE )=12.421 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1557.804 E(kin)=753.822 temperature=940.125 | | Etotal =803.982 grad(E)=64.297 E(BOND)=250.851 E(ANGL)=408.043 | | E(IMPR)=74.467 E(VDW )=19.074 E(CDIH)=22.180 E(NOE )=29.366 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1554.786 E(kin)=814.793 temperature=1016.165 | | Etotal =739.992 grad(E)=60.982 E(BOND)=239.541 E(ANGL)=368.172 | | E(IMPR)=61.520 E(VDW )=19.365 E(CDIH)=26.685 E(NOE )=24.709 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1575.895 E(kin)=793.568 temperature=989.695 | | Etotal =782.326 grad(E)=64.944 E(BOND)=235.663 E(ANGL)=401.902 | | E(IMPR)=85.132 E(VDW )=21.016 E(CDIH)=20.488 E(NOE )=18.125 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1608.422 E(kin)=790.457 temperature=985.815 | | Etotal =817.965 grad(E)=63.351 E(BOND)=221.772 E(ANGL)=440.962 | | E(IMPR)=93.693 E(VDW )=24.020 E(CDIH)=18.208 E(NOE )=19.309 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1601.350 E(kin)=833.521 temperature=1039.522 | | Etotal =767.828 grad(E)=62.440 E(BOND)=257.598 E(ANGL)=369.411 | | E(IMPR)=68.189 E(VDW )=25.833 E(CDIH)=19.144 E(NOE )=27.655 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1609.563 E(kin)=824.150 temperature=1027.834 | | Etotal =785.413 grad(E)=65.442 E(BOND)=282.502 E(ANGL)=325.307 | | E(IMPR)=102.121 E(VDW )=27.226 E(CDIH)=22.124 E(NOE )=26.134 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1611.499 E(kin)=769.640 temperature=959.852 | | Etotal =841.859 grad(E)=66.837 E(BOND)=259.939 E(ANGL)=397.677 | | E(IMPR)=98.559 E(VDW )=24.857 E(CDIH)=18.080 E(NOE )=42.747 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1591.683 E(kin)=805.005 temperature=1003.957 | | Etotal =786.678 grad(E)=61.891 E(BOND)=238.739 E(ANGL)=404.843 | | E(IMPR)=77.792 E(VDW )=22.383 E(CDIH)=22.942 E(NOE )=19.978 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1590.545 E(kin)=813.207 temperature=1014.187 | | Etotal =777.338 grad(E)=63.285 E(BOND)=239.192 E(ANGL)=363.266 | | E(IMPR)=91.380 E(VDW )=22.890 E(CDIH)=30.632 E(NOE )=29.978 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1562.669 E(kin)=816.008 temperature=1017.680 | | Etotal =746.661 grad(E)=62.500 E(BOND)=274.057 E(ANGL)=352.610 | | E(IMPR)=55.717 E(VDW )=22.539 E(CDIH)=20.345 E(NOE )=21.393 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1598.481 E(kin)=835.039 temperature=1041.415 | | Etotal =763.442 grad(E)=61.066 E(BOND)=225.653 E(ANGL)=371.483 | | E(IMPR)=91.468 E(VDW )=22.635 E(CDIH)=21.390 E(NOE )=30.812 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1588.021 E(kin)=784.567 temperature=978.468 | | Etotal =803.454 grad(E)=68.487 E(BOND)=281.107 E(ANGL)=388.702 | | E(IMPR)=64.426 E(VDW )=21.487 E(CDIH)=15.810 E(NOE )=31.922 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1575.689 E(kin)=789.063 temperature=984.076 | | Etotal =786.626 grad(E)=64.617 E(BOND)=242.988 E(ANGL)=387.735 | | E(IMPR)=79.690 E(VDW )=18.988 E(CDIH)=24.117 E(NOE )=33.108 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1588.540 E(kin)=813.042 temperature=1013.981 | | Etotal =775.498 grad(E)=62.016 E(BOND)=262.466 E(ANGL)=354.778 | | E(IMPR)=85.707 E(VDW )=19.258 E(CDIH)=25.508 E(NOE )=27.781 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1581.171 E(kin)=781.083 temperature=974.123 | | Etotal =800.089 grad(E)=66.508 E(BOND)=296.587 E(ANGL)=374.669 | | E(IMPR)=64.100 E(VDW )=18.645 E(CDIH)=23.820 E(NOE )=22.268 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1583.470 E(kin)=770.370 temperature=960.763 | | Etotal =813.099 grad(E)=64.830 E(BOND)=231.268 E(ANGL)=434.190 | | E(IMPR)=89.247 E(VDW )=17.378 E(CDIH)=26.667 E(NOE )=14.349 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1588.151 E(kin)=786.742 temperature=981.182 | | Etotal =801.408 grad(E)=66.401 E(BOND)=292.282 E(ANGL)=366.095 | | E(IMPR)=77.113 E(VDW )=18.349 E(CDIH)=25.734 E(NOE )=21.837 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1570.264 E(kin)=780.224 temperature=973.052 | | Etotal =790.040 grad(E)=63.933 E(BOND)=251.655 E(ANGL)=385.202 | | E(IMPR)=73.647 E(VDW )=19.944 E(CDIH)=23.500 E(NOE )=36.091 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1592.692 E(kin)=818.908 temperature=1021.297 | | Etotal =773.784 grad(E)=63.850 E(BOND)=253.871 E(ANGL)=365.151 | | E(IMPR)=83.972 E(VDW )=18.427 E(CDIH)=20.293 E(NOE )=32.070 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1574.008 E(kin)=820.717 temperature=1023.553 | | Etotal =753.291 grad(E)=65.461 E(BOND)=264.169 E(ANGL)=368.356 | | E(IMPR)=66.815 E(VDW )=17.438 E(CDIH)=24.468 E(NOE )=12.045 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1572.451 E(kin)=782.398 temperature=975.763 | | Etotal =790.053 grad(E)=66.232 E(BOND)=279.681 E(ANGL)=390.044 | | E(IMPR)=65.841 E(VDW )=16.980 E(CDIH)=23.143 E(NOE )=14.365 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1573.024 E(kin)=755.960 temperature=942.791 | | Etotal =817.064 grad(E)=67.059 E(BOND)=287.404 E(ANGL)=404.619 | | E(IMPR)=70.024 E(VDW )=18.113 E(CDIH)=21.872 E(NOE )=15.032 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1578.939 E(kin)=820.758 temperature=1023.605 | | Etotal =758.181 grad(E)=67.333 E(BOND)=244.414 E(ANGL)=371.626 | | E(IMPR)=77.853 E(VDW )=19.688 E(CDIH)=28.331 E(NOE )=16.268 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1585.953 E(kin)=808.016 temperature=1007.713 | | Etotal =777.936 grad(E)=64.483 E(BOND)=266.683 E(ANGL)=380.597 | | E(IMPR)=70.527 E(VDW )=21.218 E(CDIH)=25.238 E(NOE )=13.672 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1590.526 E(kin)=784.236 temperature=978.056 | | Etotal =806.290 grad(E)=66.115 E(BOND)=273.673 E(ANGL)=393.906 | | E(IMPR)=76.409 E(VDW )=23.266 E(CDIH)=29.489 E(NOE )=9.547 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1609.566 E(kin)=815.703 temperature=1017.300 | | Etotal =793.863 grad(E)=65.430 E(BOND)=299.395 E(ANGL)=343.783 | | E(IMPR)=84.671 E(VDW )=23.706 E(CDIH)=34.263 E(NOE )=8.045 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1611.921 E(kin)=784.637 temperature=978.556 | | Etotal =827.284 grad(E)=68.397 E(BOND)=288.498 E(ANGL)=373.987 | | E(IMPR)=82.570 E(VDW )=24.847 E(CDIH)=43.202 E(NOE )=14.180 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1622.574 E(kin)=803.741 temperature=1002.381 | | Etotal =818.834 grad(E)=67.495 E(BOND)=263.715 E(ANGL)=389.907 | | E(IMPR)=86.588 E(VDW )=23.036 E(CDIH)=38.972 E(NOE )=16.615 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1592.982 E(kin)=755.764 temperature=942.547 | | Etotal =837.218 grad(E)=66.572 E(BOND)=261.905 E(ANGL)=416.665 | | E(IMPR)=96.508 E(VDW )=21.708 E(CDIH)=24.400 E(NOE )=16.033 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1562.205 E(kin)=806.927 temperature=1006.354 | | Etotal =755.279 grad(E)=65.483 E(BOND)=249.918 E(ANGL)=369.799 | | E(IMPR)=78.437 E(VDW )=19.760 E(CDIH)=27.067 E(NOE )=10.298 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1594.734 E(kin)=802.567 temperature=1000.917 | | Etotal =792.167 grad(E)=65.715 E(BOND)=275.893 E(ANGL)=362.677 | | E(IMPR)=88.356 E(VDW )=19.777 E(CDIH)=32.628 E(NOE )=12.836 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1629.914 E(kin)=834.030 temperature=1040.156 | | Etotal =795.884 grad(E)=67.569 E(BOND)=258.632 E(ANGL)=380.635 | | E(IMPR)=91.533 E(VDW )=18.233 E(CDIH)=37.189 E(NOE )=9.663 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1616.765 E(kin)=801.631 temperature=999.750 | | Etotal =815.133 grad(E)=67.559 E(BOND)=244.728 E(ANGL)=403.371 | | E(IMPR)=103.283 E(VDW )=16.236 E(CDIH)=36.578 E(NOE )=10.937 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1605.447 E(kin)=815.800 temperature=1017.421 | | Etotal =789.647 grad(E)=66.035 E(BOND)=262.343 E(ANGL)=389.092 | | E(IMPR)=64.256 E(VDW )=16.385 E(CDIH)=41.448 E(NOE )=16.123 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1607.620 E(kin)=735.839 temperature=917.698 | | Etotal =871.780 grad(E)=68.652 E(BOND)=271.914 E(ANGL)=428.354 | | E(IMPR)=91.517 E(VDW )=15.294 E(CDIH)=42.595 E(NOE )=22.107 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1643.963 E(kin)=767.610 temperature=957.321 | | Etotal =876.352 grad(E)=67.618 E(BOND)=291.567 E(ANGL)=392.928 | | E(IMPR)=104.036 E(VDW )=16.434 E(CDIH)=46.373 E(NOE )=25.013 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1650.547 E(kin)=761.437 temperature=949.622 | | Etotal =889.110 grad(E)=71.546 E(BOND)=297.693 E(ANGL)=398.839 | | E(IMPR)=112.622 E(VDW )=17.358 E(CDIH)=46.767 E(NOE )=15.831 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1642.161 E(kin)=791.013 temperature=986.507 | | Etotal =851.148 grad(E)=67.270 E(BOND)=283.062 E(ANGL)=374.923 | | E(IMPR)=111.891 E(VDW )=19.230 E(CDIH)=44.264 E(NOE )=17.779 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1630.420 E(kin)=777.496 temperature=969.651 | | Etotal =852.923 grad(E)=70.418 E(BOND)=288.696 E(ANGL)=403.375 | | E(IMPR)=86.034 E(VDW )=17.815 E(CDIH)=39.756 E(NOE )=17.246 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1620.790 E(kin)=803.351 temperature=1001.894 | | Etotal =817.440 grad(E)=70.240 E(BOND)=296.645 E(ANGL)=344.450 | | E(IMPR)=97.102 E(VDW )=20.350 E(CDIH)=48.112 E(NOE )=10.780 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1634.163 E(kin)=799.378 temperature=996.940 | | Etotal =834.786 grad(E)=68.019 E(BOND)=252.496 E(ANGL)=424.470 | | E(IMPR)=85.219 E(VDW )=21.057 E(CDIH)=36.553 E(NOE )=14.991 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1652.653 E(kin)=809.429 temperature=1009.475 | | Etotal =843.224 grad(E)=66.134 E(BOND)=268.519 E(ANGL)=395.174 | | E(IMPR)=86.303 E(VDW )=21.591 E(CDIH)=48.371 E(NOE )=23.266 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1673.131 E(kin)=799.960 temperature=997.666 | | Etotal =873.170 grad(E)=66.446 E(BOND)=270.711 E(ANGL)=423.728 | | E(IMPR)=95.137 E(VDW )=22.791 E(CDIH)=45.633 E(NOE )=15.171 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1623.580 E(kin)=834.954 temperature=1041.309 | | Etotal =788.625 grad(E)=66.823 E(BOND)=271.704 E(ANGL)=356.014 | | E(IMPR)=75.159 E(VDW )=22.960 E(CDIH)=42.102 E(NOE )=20.687 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1606.874 E(kin)=832.024 temperature=1037.654 | | Etotal =774.850 grad(E)=65.155 E(BOND)=273.566 E(ANGL)=340.507 | | E(IMPR)=72.577 E(VDW )=23.735 E(CDIH)=43.166 E(NOE )=21.299 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1669.256 E(kin)=800.547 temperature=998.398 | | Etotal =868.709 grad(E)=69.253 E(BOND)=280.707 E(ANGL)=392.204 | | E(IMPR)=95.271 E(VDW )=25.271 E(CDIH)=54.667 E(NOE )=20.589 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1650.281 E(kin)=781.194 temperature=974.262 | | Etotal =869.087 grad(E)=70.067 E(BOND)=308.070 E(ANGL)=386.732 | | E(IMPR)=89.979 E(VDW )=24.678 E(CDIH)=42.093 E(NOE )=17.535 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1625.515 E(kin)=739.900 temperature=922.763 | | Etotal =885.615 grad(E)=69.760 E(BOND)=271.623 E(ANGL)=461.742 | | E(IMPR)=82.470 E(VDW )=23.313 E(CDIH)=35.835 E(NOE )=10.631 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1649.943 E(kin)=791.472 temperature=987.080 | | Etotal =858.471 grad(E)=68.403 E(BOND)=290.972 E(ANGL)=375.348 | | E(IMPR)=101.472 E(VDW )=22.080 E(CDIH)=45.918 E(NOE )=22.681 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1675.775 E(kin)=758.670 temperature=946.172 | | Etotal =917.105 grad(E)=72.528 E(BOND)=317.081 E(ANGL)=389.972 | | E(IMPR)=104.536 E(VDW )=19.267 E(CDIH)=51.188 E(NOE )=35.060 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1674.877 E(kin)=819.241 temperature=1021.712 | | Etotal =855.636 grad(E)=67.676 E(BOND)=239.133 E(ANGL)=434.021 | | E(IMPR)=101.392 E(VDW )=20.196 E(CDIH)=47.222 E(NOE )=13.672 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1642.834 E(kin)=856.941 temperature=1068.729 | | Etotal =785.893 grad(E)=67.574 E(BOND)=286.073 E(ANGL)=311.796 | | E(IMPR)=98.862 E(VDW )=17.703 E(CDIH)=39.906 E(NOE )=31.554 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1609.861 E(kin)=769.417 temperature=959.574 | | Etotal =840.444 grad(E)=68.363 E(BOND)=305.630 E(ANGL)=370.863 | | E(IMPR)=93.161 E(VDW )=18.023 E(CDIH)=38.035 E(NOE )=14.731 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1618.492 E(kin)=791.588 temperature=987.224 | | Etotal =826.904 grad(E)=66.509 E(BOND)=253.655 E(ANGL)=401.544 | | E(IMPR)=107.978 E(VDW )=18.752 E(CDIH)=30.991 E(NOE )=13.985 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1632.349 E(kin)=802.552 temperature=1000.898 | | Etotal =829.798 grad(E)=68.035 E(BOND)=299.976 E(ANGL)=376.806 | | E(IMPR)=76.500 E(VDW )=17.822 E(CDIH)=37.248 E(NOE )=21.445 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1625.244 E(kin)=785.595 temperature=979.751 | | Etotal =839.649 grad(E)=67.124 E(BOND)=271.928 E(ANGL)=411.245 | | E(IMPR)=83.906 E(VDW )=17.834 E(CDIH)=29.598 E(NOE )=25.137 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1599.171 E(kin)=803.929 temperature=1002.616 | | Etotal =795.242 grad(E)=65.357 E(BOND)=284.995 E(ANGL)=365.452 | | E(IMPR)=73.801 E(VDW )=16.904 E(CDIH)=34.336 E(NOE )=19.754 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1644.889 E(kin)=779.609 temperature=972.285 | | Etotal =865.280 grad(E)=69.037 E(BOND)=298.304 E(ANGL)=387.827 | | E(IMPR)=90.834 E(VDW )=18.757 E(CDIH)=45.670 E(NOE )=23.888 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1659.710 E(kin)=788.335 temperature=983.168 | | Etotal =871.375 grad(E)=69.365 E(BOND)=297.166 E(ANGL)=412.233 | | E(IMPR)=80.318 E(VDW )=18.099 E(CDIH)=39.635 E(NOE )=23.925 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1600.087 E(kin)=738.190 temperature=920.630 | | Etotal =861.897 grad(E)=66.667 E(BOND)=294.347 E(ANGL)=392.375 | | E(IMPR)=90.624 E(VDW )=19.156 E(CDIH)=37.447 E(NOE )=27.947 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1636.925 E(kin)=774.420 temperature=965.814 | | Etotal =862.505 grad(E)=67.617 E(BOND)=272.369 E(ANGL)=393.134 | | E(IMPR)=115.248 E(VDW )=20.276 E(CDIH)=41.439 E(NOE )=20.038 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1640.374 E(kin)=769.224 temperature=959.333 | | Etotal =871.150 grad(E)=69.231 E(BOND)=302.824 E(ANGL)=394.936 | | E(IMPR)=93.460 E(VDW )=20.358 E(CDIH)=39.081 E(NOE )=20.491 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1659.062 E(kin)=795.016 temperature=991.500 | | Etotal =864.046 grad(E)=67.280 E(BOND)=289.826 E(ANGL)=395.909 | | E(IMPR)=69.191 E(VDW )=19.256 E(CDIH)=47.883 E(NOE )=41.980 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1640.416 E(kin)=856.410 temperature=1068.068 | | Etotal =784.006 grad(E)=65.130 E(BOND)=246.730 E(ANGL)=378.357 | | E(IMPR)=84.302 E(VDW )=17.059 E(CDIH)=37.062 E(NOE )=20.496 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1606.307 E(kin)=807.970 temperature=1007.655 | | Etotal =798.337 grad(E)=63.780 E(BOND)=286.413 E(ANGL)=361.813 | | E(IMPR)=75.076 E(VDW )=17.737 E(CDIH)=36.292 E(NOE )=21.006 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1643.952 E(kin)=785.253 temperature=979.324 | | Etotal =858.699 grad(E)=66.490 E(BOND)=286.959 E(ANGL)=411.415 | | E(IMPR)=89.798 E(VDW )=18.875 E(CDIH)=35.597 E(NOE )=16.055 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1673.908 E(kin)=827.049 temperature=1031.450 | | Etotal =846.858 grad(E)=66.570 E(BOND)=295.006 E(ANGL)=386.002 | | E(IMPR)=91.111 E(VDW )=18.675 E(CDIH)=33.540 E(NOE )=22.524 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1639.823 E(kin)=811.816 temperature=1012.452 | | Etotal =828.007 grad(E)=67.759 E(BOND)=250.210 E(ANGL)=412.750 | | E(IMPR)=88.219 E(VDW )=17.548 E(CDIH)=38.238 E(NOE )=21.043 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1610.122 E(kin)=762.062 temperature=950.402 | | Etotal =848.060 grad(E)=70.138 E(BOND)=312.659 E(ANGL)=385.830 | | E(IMPR)=67.733 E(VDW )=17.459 E(CDIH)=44.655 E(NOE )=19.724 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1635.413 E(kin)=778.835 temperature=971.320 | | Etotal =856.578 grad(E)=67.652 E(BOND)=267.544 E(ANGL)=427.086 | | E(IMPR)=78.294 E(VDW )=17.063 E(CDIH)=41.443 E(NOE )=25.149 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1611.399 E(kin)=867.213 temperature=1081.540 | | Etotal =744.186 grad(E)=62.355 E(BOND)=246.653 E(ANGL)=349.256 | | E(IMPR)=79.257 E(VDW )=17.454 E(CDIH)=44.005 E(NOE )=7.560 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1585.594 E(kin)=822.001 temperature=1025.155 | | Etotal =763.593 grad(E)=64.575 E(BOND)=242.470 E(ANGL)=386.708 | | E(IMPR)=64.180 E(VDW )=17.179 E(CDIH)=35.936 E(NOE )=17.120 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1624.315 E(kin)=837.843 temperature=1044.911 | | Etotal =786.473 grad(E)=67.223 E(BOND)=295.808 E(ANGL)=324.249 | | E(IMPR)=94.670 E(VDW )=17.326 E(CDIH)=46.893 E(NOE )=7.527 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1601.853 E(kin)=780.424 temperature=973.302 | | Etotal =821.429 grad(E)=64.856 E(BOND)=277.689 E(ANGL)=398.651 | | E(IMPR)=67.759 E(VDW )=19.648 E(CDIH)=37.769 E(NOE )=19.913 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1594.114 E(kin)=814.490 temperature=1015.787 | | Etotal =779.624 grad(E)=65.379 E(BOND)=274.257 E(ANGL)=360.759 | | E(IMPR)=72.370 E(VDW )=18.968 E(CDIH)=39.278 E(NOE )=13.991 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1626.049 E(kin)=806.196 temperature=1005.443 | | Etotal =819.852 grad(E)=65.600 E(BOND)=254.057 E(ANGL)=394.572 | | E(IMPR)=89.863 E(VDW )=17.556 E(CDIH)=37.819 E(NOE )=25.986 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1601.650 E(kin)=786.906 temperature=981.385 | | Etotal =814.744 grad(E)=63.523 E(BOND)=243.897 E(ANGL)=410.044 | | E(IMPR)=91.273 E(VDW )=18.290 E(CDIH)=40.454 E(NOE )=10.786 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1607.496 E(kin)=779.977 temperature=972.744 | | Etotal =827.519 grad(E)=65.133 E(BOND)=276.926 E(ANGL)=390.684 | | E(IMPR)=78.324 E(VDW )=19.384 E(CDIH)=33.830 E(NOE )=28.370 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1619.972 E(kin)=774.930 temperature=966.450 | | Etotal =845.042 grad(E)=68.483 E(BOND)=279.411 E(ANGL)=402.897 | | E(IMPR)=76.866 E(VDW )=21.433 E(CDIH)=35.905 E(NOE )=28.530 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1616.870 E(kin)=808.013 temperature=1007.709 | | Etotal =808.857 grad(E)=65.561 E(BOND)=265.251 E(ANGL)=406.469 | | E(IMPR)=60.334 E(VDW )=18.944 E(CDIH)=35.168 E(NOE )=22.691 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1588.130 E(kin)=797.889 temperature=995.083 | | Etotal =790.241 grad(E)=65.357 E(BOND)=293.657 E(ANGL)=361.967 | | E(IMPR)=57.699 E(VDW )=19.734 E(CDIH)=38.598 E(NOE )=18.586 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1612.807 E(kin)=831.644 temperature=1037.181 | | Etotal =781.163 grad(E)=63.502 E(BOND)=263.181 E(ANGL)=368.164 | | E(IMPR)=76.600 E(VDW )=18.942 E(CDIH)=34.523 E(NOE )=19.751 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1600.128 E(kin)=810.295 temperature=1010.555 | | Etotal =789.834 grad(E)=63.708 E(BOND)=252.220 E(ANGL)=401.326 | | E(IMPR)=82.329 E(VDW )=17.021 E(CDIH)=20.337 E(NOE )=16.600 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1583.564 E(kin)=790.627 temperature=986.026 | | Etotal =792.937 grad(E)=66.898 E(BOND)=259.713 E(ANGL)=379.322 | | E(IMPR)=89.214 E(VDW )=16.836 E(CDIH)=20.177 E(NOE )=27.676 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1621.764 E(kin)=815.069 temperature=1016.509 | | Etotal =806.695 grad(E)=67.735 E(BOND)=258.882 E(ANGL)=398.036 | | E(IMPR)=79.799 E(VDW )=18.182 E(CDIH)=23.815 E(NOE )=27.981 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1591.895 E(kin)=800.270 temperature=998.052 | | Etotal =791.626 grad(E)=64.596 E(BOND)=297.746 E(ANGL)=361.726 | | E(IMPR)=63.007 E(VDW )=17.269 E(CDIH)=24.184 E(NOE )=27.694 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1605.513 E(kin)=824.612 temperature=1028.410 | | Etotal =780.901 grad(E)=63.663 E(BOND)=257.370 E(ANGL)=391.777 | | E(IMPR)=66.901 E(VDW )=18.622 E(CDIH)=24.545 E(NOE )=21.687 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1589.112 E(kin)=792.272 temperature=988.078 | | Etotal =796.839 grad(E)=65.815 E(BOND)=260.772 E(ANGL)=388.844 | | E(IMPR)=73.618 E(VDW )=19.648 E(CDIH)=27.946 E(NOE )=26.012 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1602.830 E(kin)=820.596 temperature=1023.401 | | Etotal =782.234 grad(E)=63.291 E(BOND)=265.552 E(ANGL)=373.419 | | E(IMPR)=69.419 E(VDW )=19.010 E(CDIH)=26.717 E(NOE )=28.118 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1598.483 E(kin)=793.329 temperature=989.397 | | Etotal =805.154 grad(E)=65.502 E(BOND)=256.016 E(ANGL)=411.052 | | E(IMPR)=61.825 E(VDW )=17.229 E(CDIH)=35.603 E(NOE )=23.428 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1589.522 E(kin)=796.330 temperature=993.139 | | Etotal =793.192 grad(E)=65.651 E(BOND)=252.972 E(ANGL)=396.245 | | E(IMPR)=82.974 E(VDW )=16.203 E(CDIH)=31.837 E(NOE )=12.962 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1558.518 E(kin)=782.899 temperature=976.388 | | Etotal =775.620 grad(E)=64.627 E(BOND)=274.691 E(ANGL)=373.696 | | E(IMPR)=79.171 E(VDW )=14.539 E(CDIH)=24.141 E(NOE )=9.382 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1554.262 E(kin)=798.583 temperature=995.948 | | Etotal =755.680 grad(E)=64.969 E(BOND)=293.711 E(ANGL)=352.647 | | E(IMPR)=64.359 E(VDW )=13.568 E(CDIH)=17.627 E(NOE )=13.768 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1549.043 E(kin)=767.898 temperature=957.679 | | Etotal =781.145 grad(E)=65.385 E(BOND)=290.420 E(ANGL)=375.459 | | E(IMPR)=58.371 E(VDW )=15.057 E(CDIH)=15.840 E(NOE )=25.999 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1581.477 E(kin)=792.111 temperature=987.877 | | Etotal =789.365 grad(E)=64.820 E(BOND)=255.185 E(ANGL)=387.826 | | E(IMPR)=66.844 E(VDW )=15.865 E(CDIH)=22.713 E(NOE )=40.931 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1580.104 E(kin)=832.170 temperature=1037.836 | | Etotal =747.934 grad(E)=60.170 E(BOND)=217.236 E(ANGL)=392.242 | | E(IMPR)=63.347 E(VDW )=16.886 E(CDIH)=22.584 E(NOE )=35.640 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1605.214 E(kin)=751.400 temperature=937.104 | | Etotal =853.814 grad(E)=67.018 E(BOND)=263.412 E(ANGL)=414.902 | | E(IMPR)=108.425 E(VDW )=18.304 E(CDIH)=24.618 E(NOE )=24.154 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1602.263 E(kin)=811.796 temperature=1012.427 | | Etotal =790.467 grad(E)=62.821 E(BOND)=274.635 E(ANGL)=395.398 | | E(IMPR)=55.641 E(VDW )=18.266 E(CDIH)=21.171 E(NOE )=25.356 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1607.445 E(kin)=780.985 temperature=974.001 | | Etotal =826.460 grad(E)=67.264 E(BOND)=275.112 E(ANGL)=390.830 | | E(IMPR)=83.668 E(VDW )=18.047 E(CDIH)=26.204 E(NOE )=32.599 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1587.756 E(kin)=849.954 temperature=1060.016 | | Etotal =737.802 grad(E)=63.454 E(BOND)=247.273 E(ANGL)=349.453 | | E(IMPR)=77.365 E(VDW )=17.519 E(CDIH)=16.524 E(NOE )=29.668 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1559.908 E(kin)=804.304 temperature=1003.084 | | Etotal =755.604 grad(E)=65.026 E(BOND)=247.069 E(ANGL)=367.622 | | E(IMPR)=83.939 E(VDW )=15.595 E(CDIH)=17.400 E(NOE )=23.978 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1564.462 E(kin)=797.020 temperature=993.999 | | Etotal =767.442 grad(E)=64.643 E(BOND)=259.359 E(ANGL)=383.478 | | E(IMPR)=71.224 E(VDW )=15.243 E(CDIH)=23.808 E(NOE )=14.330 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1588.312 E(kin)=801.616 temperature=999.731 | | Etotal =786.696 grad(E)=66.165 E(BOND)=263.763 E(ANGL)=375.648 | | E(IMPR)=81.616 E(VDW )=15.917 E(CDIH)=31.096 E(NOE )=18.655 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1563.645 E(kin)=806.433 temperature=1005.738 | | Etotal =757.212 grad(E)=64.343 E(BOND)=257.687 E(ANGL)=355.508 | | E(IMPR)=79.424 E(VDW )=17.414 E(CDIH)=26.424 E(NOE )=20.754 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1570.247 E(kin)=770.257 temperature=960.622 | | Etotal =799.989 grad(E)=67.881 E(BOND)=273.156 E(ANGL)=378.231 | | E(IMPR)=75.224 E(VDW )=19.933 E(CDIH)=25.389 E(NOE )=28.056 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1573.552 E(kin)=781.001 temperature=974.021 | | Etotal =792.551 grad(E)=67.291 E(BOND)=281.229 E(ANGL)=362.414 | | E(IMPR)=90.932 E(VDW )=22.277 E(CDIH)=13.558 E(NOE )=22.141 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1575.703 E(kin)=811.646 temperature=1012.240 | | Etotal =764.058 grad(E)=64.275 E(BOND)=248.257 E(ANGL)=388.233 | | E(IMPR)=63.004 E(VDW )=23.727 E(CDIH)=15.163 E(NOE )=25.673 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1595.022 E(kin)=785.776 temperature=979.976 | | Etotal =809.247 grad(E)=69.040 E(BOND)=279.093 E(ANGL)=384.762 | | E(IMPR)=77.987 E(VDW )=26.682 E(CDIH)=25.540 E(NOE )=15.182 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1581.298 E(kin)=782.861 temperature=976.341 | | Etotal =798.437 grad(E)=66.566 E(BOND)=273.160 E(ANGL)=365.852 | | E(IMPR)=83.861 E(VDW )=29.253 E(CDIH)=24.735 E(NOE )=21.575 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1578.306 E(kin)=822.985 temperature=1026.381 | | Etotal =755.322 grad(E)=67.261 E(BOND)=292.014 E(ANGL)=345.926 | | E(IMPR)=52.836 E(VDW )=25.865 E(CDIH)=20.388 E(NOE )=18.293 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2803.809 E(kin)=854.747 temperature=1065.993 | | Etotal =1949.062 grad(E)=148.300 E(BOND)=230.433 E(ANGL)=892.014 | | E(IMPR)=763.143 E(VDW )=24.862 E(CDIH)=19.534 E(NOE )=19.077 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1788.187 E(kin)=832.648 temperature=1038.433 | | Etotal =955.539 grad(E)=102.857 E(BOND)=276.713 E(ANGL)=441.407 | | E(IMPR)=181.805 E(VDW )=26.459 E(CDIH)=19.265 E(NOE )=9.890 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1721.652 E(kin)=829.762 temperature=1034.833 | | Etotal =891.891 grad(E)=100.144 E(BOND)=257.247 E(ANGL)=412.865 | | E(IMPR)=155.560 E(VDW )=27.257 E(CDIH)=19.430 E(NOE )=19.532 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1715.991 E(kin)=800.247 temperature=998.023 | | Etotal =915.744 grad(E)=98.192 E(BOND)=285.516 E(ANGL)=392.123 | | E(IMPR)=175.130 E(VDW )=27.496 E(CDIH)=19.968 E(NOE )=15.511 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1710.576 E(kin)=813.887 temperature=1015.035 | | Etotal =896.689 grad(E)=100.110 E(BOND)=274.366 E(ANGL)=413.361 | | E(IMPR)=138.645 E(VDW )=26.924 E(CDIH)=17.529 E(NOE )=25.865 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1703.157 E(kin)=766.943 temperature=956.489 | | Etotal =936.214 grad(E)=101.413 E(BOND)=315.728 E(ANGL)=422.076 | | E(IMPR)=136.614 E(VDW )=28.524 E(CDIH)=13.886 E(NOE )=19.387 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1718.459 E(kin)=829.729 temperature=1034.792 | | Etotal =888.730 grad(E)=95.866 E(BOND)=304.687 E(ANGL)=404.712 | | E(IMPR)=118.187 E(VDW )=33.970 E(CDIH)=16.248 E(NOE )=10.926 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1731.782 E(kin)=766.671 temperature=956.149 | | Etotal =965.111 grad(E)=101.628 E(BOND)=308.541 E(ANGL)=453.625 | | E(IMPR)=122.997 E(VDW )=31.923 E(CDIH)=18.799 E(NOE )=29.225 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1751.196 E(kin)=765.523 temperature=954.718 | | Etotal =985.673 grad(E)=107.579 E(BOND)=350.350 E(ANGL)=416.880 | | E(IMPR)=152.527 E(VDW )=29.205 E(CDIH)=19.900 E(NOE )=16.811 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1736.059 E(kin)=812.045 temperature=1012.737 | | Etotal =924.015 grad(E)=102.501 E(BOND)=311.007 E(ANGL)=381.341 | | E(IMPR)=172.266 E(VDW )=27.217 E(CDIH)=19.284 E(NOE )=12.900 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1732.275 E(kin)=758.940 temperature=946.508 | | Etotal =973.335 grad(E)=105.590 E(BOND)=284.051 E(ANGL)=461.282 | | E(IMPR)=163.777 E(VDW )=27.576 E(CDIH)=16.276 E(NOE )=20.374 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1720.223 E(kin)=789.574 temperature=984.713 | | Etotal =930.649 grad(E)=103.243 E(BOND)=252.597 E(ANGL)=460.223 | | E(IMPR)=154.637 E(VDW )=26.095 E(CDIH)=17.156 E(NOE )=19.942 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1751.165 E(kin)=783.035 temperature=976.558 | | Etotal =968.130 grad(E)=107.549 E(BOND)=268.056 E(ANGL)=488.007 | | E(IMPR)=141.491 E(VDW )=23.967 E(CDIH)=21.249 E(NOE )=25.359 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1705.204 E(kin)=805.586 temperature=1004.683 | | Etotal =899.618 grad(E)=99.716 E(BOND)=281.413 E(ANGL)=396.570 | | E(IMPR)=149.772 E(VDW )=23.119 E(CDIH)=24.423 E(NOE )=24.319 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1699.386 E(kin)=885.533 temperature=1104.388 | | Etotal =813.853 grad(E)=95.639 E(BOND)=257.678 E(ANGL)=365.597 | | E(IMPR)=125.187 E(VDW )=22.206 E(CDIH)=20.211 E(NOE )=22.973 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1702.838 E(kin)=801.787 temperature=999.945 | | Etotal =901.051 grad(E)=97.777 E(BOND)=280.725 E(ANGL)=444.071 | | E(IMPR)=115.186 E(VDW )=22.332 E(CDIH)=18.835 E(NOE )=19.902 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1707.593 E(kin)=798.885 temperature=996.326 | | Etotal =908.707 grad(E)=101.049 E(BOND)=279.447 E(ANGL)=423.100 | | E(IMPR)=144.349 E(VDW )=22.969 E(CDIH)=16.755 E(NOE )=22.088 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1713.877 E(kin)=843.404 temperature=1051.847 | | Etotal =870.472 grad(E)=97.990 E(BOND)=314.867 E(ANGL)=377.699 | | E(IMPR)=125.585 E(VDW )=25.095 E(CDIH)=15.028 E(NOE )=12.198 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1698.979 E(kin)=821.656 temperature=1024.724 | | Etotal =877.322 grad(E)=96.582 E(BOND)=303.943 E(ANGL)=391.439 | | E(IMPR)=114.044 E(VDW )=26.437 E(CDIH)=13.024 E(NOE )=28.435 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1710.821 E(kin)=793.163 temperature=989.189 | | Etotal =917.658 grad(E)=100.503 E(BOND)=280.882 E(ANGL)=449.834 | | E(IMPR)=123.867 E(VDW )=25.921 E(CDIH)=14.368 E(NOE )=22.788 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1712.326 E(kin)=802.821 temperature=1001.233 | | Etotal =909.505 grad(E)=102.597 E(BOND)=328.883 E(ANGL)=404.757 | | E(IMPR)=114.292 E(VDW )=26.477 E(CDIH)=12.995 E(NOE )=22.101 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1731.931 E(kin)=801.042 temperature=999.016 | | Etotal =930.888 grad(E)=100.482 E(BOND)=271.757 E(ANGL)=480.698 | | E(IMPR)=124.442 E(VDW )=25.025 E(CDIH)=17.122 E(NOE )=11.844 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1710.906 E(kin)=799.740 temperature=997.392 | | Etotal =911.166 grad(E)=99.588 E(BOND)=285.192 E(ANGL)=413.702 | | E(IMPR)=144.552 E(VDW )=24.709 E(CDIH)=18.574 E(NOE )=24.436 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1703.861 E(kin)=755.561 temperature=942.294 | | Etotal =948.300 grad(E)=100.103 E(BOND)=306.062 E(ANGL)=445.861 | | E(IMPR)=131.672 E(VDW )=23.107 E(CDIH)=20.914 E(NOE )=20.685 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1711.731 E(kin)=798.101 temperature=995.348 | | Etotal =913.630 grad(E)=101.101 E(BOND)=301.530 E(ANGL)=424.451 | | E(IMPR)=118.393 E(VDW )=25.420 E(CDIH)=20.994 E(NOE )=22.843 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1698.392 E(kin)=803.597 temperature=1002.201 | | Etotal =894.795 grad(E)=95.945 E(BOND)=283.400 E(ANGL)=414.699 | | E(IMPR)=125.371 E(VDW )=25.352 E(CDIH)=20.443 E(NOE )=25.530 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1716.350 E(kin)=812.591 temperature=1013.418 | | Etotal =903.759 grad(E)=99.013 E(BOND)=328.743 E(ANGL)=399.214 | | E(IMPR)=113.035 E(VDW )=26.867 E(CDIH)=21.772 E(NOE )=14.127 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1716.719 E(kin)=784.557 temperature=978.456 | | Etotal =932.162 grad(E)=101.195 E(BOND)=302.594 E(ANGL)=444.870 | | E(IMPR)=119.985 E(VDW )=28.338 E(CDIH)=19.154 E(NOE )=17.222 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1736.471 E(kin)=764.658 temperature=953.640 | | Etotal =971.813 grad(E)=99.934 E(BOND)=329.061 E(ANGL)=424.123 | | E(IMPR)=148.242 E(VDW )=26.815 E(CDIH)=19.089 E(NOE )=24.484 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1707.308 E(kin)=822.333 temperature=1025.568 | | Etotal =884.975 grad(E)=96.891 E(BOND)=310.435 E(ANGL)=412.451 | | E(IMPR)=103.801 E(VDW )=26.805 E(CDIH)=16.631 E(NOE )=14.853 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1693.321 E(kin)=742.987 temperature=926.612 | | Etotal =950.335 grad(E)=98.038 E(BOND)=341.508 E(ANGL)=417.920 | | E(IMPR)=133.945 E(VDW )=26.610 E(CDIH)=18.198 E(NOE )=12.153 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1698.780 E(kin)=784.883 temperature=978.862 | | Etotal =913.898 grad(E)=97.653 E(BOND)=302.010 E(ANGL)=423.291 | | E(IMPR)=126.750 E(VDW )=26.095 E(CDIH)=14.649 E(NOE )=21.103 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1684.452 E(kin)=809.170 temperature=1009.152 | | Etotal =875.282 grad(E)=95.340 E(BOND)=293.033 E(ANGL)=398.056 | | E(IMPR)=112.361 E(VDW )=24.540 E(CDIH)=25.562 E(NOE )=21.731 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1709.098 E(kin)=794.854 temperature=991.297 | | Etotal =914.244 grad(E)=98.898 E(BOND)=286.281 E(ANGL)=441.217 | | E(IMPR)=112.129 E(VDW )=24.141 E(CDIH)=30.329 E(NOE )=20.147 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1719.347 E(kin)=793.514 temperature=989.627 | | Etotal =925.833 grad(E)=97.023 E(BOND)=300.643 E(ANGL)=430.293 | | E(IMPR)=117.347 E(VDW )=22.983 E(CDIH)=31.966 E(NOE )=22.601 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1726.450 E(kin)=783.717 temperature=977.408 | | Etotal =942.733 grad(E)=100.552 E(BOND)=313.517 E(ANGL)=437.474 | | E(IMPR)=126.965 E(VDW )=20.750 E(CDIH)=26.444 E(NOE )=17.583 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1705.019 E(kin)=808.028 temperature=1007.728 | | Etotal =896.990 grad(E)=95.177 E(BOND)=313.282 E(ANGL)=405.400 | | E(IMPR)=116.730 E(VDW )=19.218 E(CDIH)=29.166 E(NOE )=13.193 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1718.365 E(kin)=799.928 temperature=997.626 | | Etotal =918.437 grad(E)=99.028 E(BOND)=307.986 E(ANGL)=392.521 | | E(IMPR)=153.361 E(VDW )=19.070 E(CDIH)=21.528 E(NOE )=23.971 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1706.186 E(kin)=839.336 temperature=1046.773 | | Etotal =866.850 grad(E)=97.982 E(BOND)=300.574 E(ANGL)=371.730 | | E(IMPR)=130.504 E(VDW )=18.148 E(CDIH)=22.749 E(NOE )=23.146 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1680.749 E(kin)=752.286 temperature=938.209 | | Etotal =928.463 grad(E)=100.134 E(BOND)=267.847 E(ANGL)=451.261 | | E(IMPR)=147.476 E(VDW )=18.339 E(CDIH)=29.720 E(NOE )=13.821 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1695.583 E(kin)=793.090 temperature=989.098 | | Etotal =902.493 grad(E)=96.545 E(BOND)=305.605 E(ANGL)=400.584 | | E(IMPR)=116.086 E(VDW )=20.572 E(CDIH)=36.663 E(NOE )=22.983 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1691.029 E(kin)=853.821 temperature=1064.838 | | Etotal =837.208 grad(E)=95.739 E(BOND)=276.964 E(ANGL)=381.326 | | E(IMPR)=110.928 E(VDW )=23.759 E(CDIH)=28.131 E(NOE )=16.100 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1702.329 E(kin)=824.129 temperature=1027.808 | | Etotal =878.201 grad(E)=96.690 E(BOND)=294.825 E(ANGL)=410.932 | | E(IMPR)=101.502 E(VDW )=24.538 E(CDIH)=29.844 E(NOE )=16.560 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1707.907 E(kin)=818.665 temperature=1020.993 | | Etotal =889.242 grad(E)=89.542 E(BOND)=308.932 E(ANGL)=390.925 | | E(IMPR)=115.350 E(VDW )=26.493 E(CDIH)=22.877 E(NOE )=24.665 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1704.115 E(kin)=815.309 temperature=1016.808 | | Etotal =888.805 grad(E)=98.269 E(BOND)=249.926 E(ANGL)=447.304 | | E(IMPR)=134.621 E(VDW )=24.975 E(CDIH)=15.621 E(NOE )=16.358 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1704.514 E(kin)=760.305 temperature=948.210 | | Etotal =944.209 grad(E)=104.419 E(BOND)=289.464 E(ANGL)=455.607 | | E(IMPR)=144.304 E(VDW )=23.348 E(CDIH)=14.848 E(NOE )=16.638 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1696.822 E(kin)=763.487 temperature=952.179 | | Etotal =933.335 grad(E)=100.812 E(BOND)=270.010 E(ANGL)=461.775 | | E(IMPR)=147.197 E(VDW )=20.019 E(CDIH)=17.984 E(NOE )=16.350 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1707.295 E(kin)=813.121 temperature=1014.079 | | Etotal =894.175 grad(E)=99.114 E(BOND)=304.313 E(ANGL)=419.714 | | E(IMPR)=116.484 E(VDW )=17.686 E(CDIH)=16.553 E(NOE )=19.425 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1726.987 E(kin)=860.390 temperature=1073.031 | | Etotal =866.597 grad(E)=101.720 E(BOND)=230.658 E(ANGL)=474.674 | | E(IMPR)=100.132 E(VDW )=17.633 E(CDIH)=17.685 E(NOE )=25.815 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1707.761 E(kin)=793.501 temperature=989.610 | | Etotal =914.260 grad(E)=100.992 E(BOND)=270.847 E(ANGL)=447.098 | | E(IMPR)=135.452 E(VDW )=16.948 E(CDIH)=14.885 E(NOE )=29.029 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1710.345 E(kin)=810.150 temperature=1010.375 | | Etotal =900.195 grad(E)=98.521 E(BOND)=335.859 E(ANGL)=379.406 | | E(IMPR)=114.075 E(VDW )=17.787 E(CDIH)=23.122 E(NOE )=29.946 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1726.985 E(kin)=817.207 temperature=1019.176 | | Etotal =909.778 grad(E)=100.824 E(BOND)=250.670 E(ANGL)=466.041 | | E(IMPR)=125.462 E(VDW )=17.948 E(CDIH)=32.933 E(NOE )=16.725 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1740.704 E(kin)=746.294 temperature=930.737 | | Etotal =994.409 grad(E)=106.581 E(BOND)=326.912 E(ANGL)=458.531 | | E(IMPR)=146.385 E(VDW )=18.456 E(CDIH)=26.970 E(NOE )=17.155 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1712.620 E(kin)=866.202 temperature=1080.280 | | Etotal =846.418 grad(E)=96.381 E(BOND)=276.766 E(ANGL)=401.982 | | E(IMPR)=104.464 E(VDW )=17.839 E(CDIH)=24.449 E(NOE )=20.918 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1685.270 E(kin)=803.046 temperature=1001.515 | | Etotal =882.223 grad(E)=94.875 E(BOND)=302.360 E(ANGL)=409.950 | | E(IMPR)=114.463 E(VDW )=17.614 E(CDIH)=15.624 E(NOE )=22.213 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1686.940 E(kin)=768.079 temperature=957.906 | | Etotal =918.861 grad(E)=98.830 E(BOND)=307.559 E(ANGL)=458.477 | | E(IMPR)=111.995 E(VDW )=17.692 E(CDIH)=10.752 E(NOE )=12.385 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1665.212 E(kin)=803.214 temperature=1001.724 | | Etotal =861.998 grad(E)=96.195 E(BOND)=269.590 E(ANGL)=434.252 | | E(IMPR)=103.388 E(VDW )=15.735 E(CDIH)=14.493 E(NOE )=24.541 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1709.750 E(kin)=760.296 temperature=948.199 | | Etotal =949.455 grad(E)=102.996 E(BOND)=314.273 E(ANGL)=450.254 | | E(IMPR)=121.850 E(VDW )=16.327 E(CDIH)=17.552 E(NOE )=29.199 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1705.571 E(kin)=798.931 temperature=996.382 | | Etotal =906.640 grad(E)=100.117 E(BOND)=293.280 E(ANGL)=435.788 | | E(IMPR)=116.672 E(VDW )=16.580 E(CDIH)=12.191 E(NOE )=32.129 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1701.672 E(kin)=772.285 temperature=963.151 | | Etotal =929.388 grad(E)=99.449 E(BOND)=354.259 E(ANGL)=415.818 | | E(IMPR)=102.271 E(VDW )=17.287 E(CDIH)=14.676 E(NOE )=25.075 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1698.626 E(kin)=808.251 temperature=1008.006 | | Etotal =890.375 grad(E)=92.563 E(BOND)=287.370 E(ANGL)=418.276 | | E(IMPR)=126.736 E(VDW )=17.386 E(CDIH)=18.514 E(NOE )=22.094 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1735.138 E(kin)=798.544 temperature=995.900 | | Etotal =936.594 grad(E)=99.839 E(BOND)=295.806 E(ANGL)=445.684 | | E(IMPR)=122.210 E(VDW )=17.806 E(CDIH)=26.753 E(NOE )=28.337 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1715.708 E(kin)=828.415 temperature=1033.153 | | Etotal =887.294 grad(E)=101.206 E(BOND)=284.801 E(ANGL)=407.027 | | E(IMPR)=140.222 E(VDW )=16.705 E(CDIH)=18.359 E(NOE )=20.180 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1700.142 E(kin)=789.065 temperature=984.078 | | Etotal =911.078 grad(E)=101.280 E(BOND)=298.852 E(ANGL)=435.802 | | E(IMPR)=122.537 E(VDW )=16.799 E(CDIH)=13.034 E(NOE )=24.053 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1701.291 E(kin)=831.875 temperature=1037.468 | | Etotal =869.416 grad(E)=98.768 E(BOND)=286.576 E(ANGL)=398.808 | | E(IMPR)=128.308 E(VDW )=17.630 E(CDIH)=14.993 E(NOE )=23.100 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1736.476 E(kin)=788.922 temperature=983.900 | | Etotal =947.554 grad(E)=100.723 E(BOND)=312.308 E(ANGL)=436.307 | | E(IMPR)=112.804 E(VDW )=18.693 E(CDIH)=26.403 E(NOE )=41.040 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1738.337 E(kin)=871.040 temperature=1086.313 | | Etotal =867.297 grad(E)=97.141 E(BOND)=269.253 E(ANGL)=417.440 | | E(IMPR)=109.685 E(VDW )=19.347 E(CDIH)=30.963 E(NOE )=20.610 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1720.650 E(kin)=849.428 temperature=1059.359 | | Etotal =871.222 grad(E)=98.485 E(BOND)=288.780 E(ANGL)=395.035 | | E(IMPR)=112.602 E(VDW )=19.110 E(CDIH)=38.808 E(NOE )=16.887 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1723.600 E(kin)=818.067 temperature=1020.248 | | Etotal =905.533 grad(E)=98.038 E(BOND)=297.323 E(ANGL)=412.963 | | E(IMPR)=116.752 E(VDW )=19.008 E(CDIH)=36.718 E(NOE )=22.770 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1681.569 E(kin)=796.769 temperature=993.686 | | Etotal =884.800 grad(E)=95.616 E(BOND)=287.181 E(ANGL)=418.281 | | E(IMPR)=113.282 E(VDW )=17.485 E(CDIH)=23.392 E(NOE )=25.179 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1688.866 E(kin)=806.791 temperature=1006.185 | | Etotal =882.075 grad(E)=96.766 E(BOND)=280.931 E(ANGL)=423.114 | | E(IMPR)=121.592 E(VDW )=17.207 E(CDIH)=24.004 E(NOE )=15.228 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1697.014 E(kin)=801.084 temperature=999.068 | | Etotal =895.930 grad(E)=101.316 E(BOND)=315.462 E(ANGL)=415.107 | | E(IMPR)=109.566 E(VDW )=15.385 E(CDIH)=19.899 E(NOE )=20.510 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1685.244 E(kin)=798.605 temperature=995.976 | | Etotal =886.639 grad(E)=95.586 E(BOND)=276.902 E(ANGL)=440.559 | | E(IMPR)=115.299 E(VDW )=16.167 E(CDIH)=15.593 E(NOE )=22.119 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1688.024 E(kin)=842.381 temperature=1050.572 | | Etotal =845.643 grad(E)=91.817 E(BOND)=280.940 E(ANGL)=401.956 | | E(IMPR)=96.780 E(VDW )=18.054 E(CDIH)=20.744 E(NOE )=27.168 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1684.815 E(kin)=827.033 temperature=1031.430 | | Etotal =857.782 grad(E)=93.086 E(BOND)=291.483 E(ANGL)=403.960 | | E(IMPR)=91.528 E(VDW )=19.519 E(CDIH)=21.826 E(NOE )=29.467 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1704.852 E(kin)=812.046 temperature=1012.739 | | Etotal =892.806 grad(E)=101.509 E(BOND)=271.141 E(ANGL)=427.974 | | E(IMPR)=130.295 E(VDW )=22.278 E(CDIH)=17.982 E(NOE )=23.136 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1703.428 E(kin)=832.714 temperature=1038.515 | | Etotal =870.714 grad(E)=94.431 E(BOND)=274.226 E(ANGL)=400.315 | | E(IMPR)=127.780 E(VDW )=22.733 E(CDIH)=23.990 E(NOE )=21.671 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1717.394 E(kin)=808.858 temperature=1008.763 | | Etotal =908.536 grad(E)=99.071 E(BOND)=272.273 E(ANGL)=446.939 | | E(IMPR)=117.921 E(VDW )=23.723 E(CDIH)=22.881 E(NOE )=24.799 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1721.757 E(kin)=812.687 temperature=1013.538 | | Etotal =909.070 grad(E)=102.220 E(BOND)=300.037 E(ANGL)=396.373 | | E(IMPR)=142.811 E(VDW )=23.029 E(CDIH)=22.003 E(NOE )=24.816 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1701.570 E(kin)=786.319 temperature=980.654 | | Etotal =915.251 grad(E)=96.802 E(BOND)=321.193 E(ANGL)=410.042 | | E(IMPR)=125.906 E(VDW )=22.357 E(CDIH)=20.528 E(NOE )=15.226 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1711.944 E(kin)=750.320 temperature=935.758 | | Etotal =961.624 grad(E)=100.303 E(BOND)=343.929 E(ANGL)=435.467 | | E(IMPR)=127.916 E(VDW )=20.197 E(CDIH)=17.753 E(NOE )=16.362 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1698.775 E(kin)=790.677 temperature=986.089 | | Etotal =908.098 grad(E)=99.334 E(BOND)=320.608 E(ANGL)=389.016 | | E(IMPR)=139.069 E(VDW )=18.318 E(CDIH)=16.784 E(NOE )=24.301 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1701.824 E(kin)=816.145 temperature=1017.851 | | Etotal =885.679 grad(E)=96.954 E(BOND)=284.346 E(ANGL)=423.874 | | E(IMPR)=113.849 E(VDW )=17.595 E(CDIH)=25.277 E(NOE )=20.738 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1714.909 E(kin)=808.149 temperature=1007.879 | | Etotal =906.760 grad(E)=100.482 E(BOND)=345.557 E(ANGL)=387.258 | | E(IMPR)=116.690 E(VDW )=17.462 E(CDIH)=23.151 E(NOE )=16.642 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1715.284 E(kin)=782.199 temperature=975.515 | | Etotal =933.085 grad(E)=102.117 E(BOND)=312.076 E(ANGL)=422.134 | | E(IMPR)=122.490 E(VDW )=19.239 E(CDIH)=28.453 E(NOE )=28.693 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1704.503 E(kin)=788.043 temperature=982.804 | | Etotal =916.460 grad(E)=98.454 E(BOND)=276.456 E(ANGL)=427.106 | | E(IMPR)=145.292 E(VDW )=21.073 E(CDIH)=24.683 E(NOE )=21.851 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1696.519 E(kin)=761.344 temperature=949.506 | | Etotal =935.176 grad(E)=99.675 E(BOND)=342.461 E(ANGL)=418.743 | | E(IMPR)=112.068 E(VDW )=21.499 E(CDIH)=16.830 E(NOE )=23.574 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1706.448 E(kin)=782.338 temperature=975.688 | | Etotal =924.111 grad(E)=101.747 E(BOND)=309.954 E(ANGL)=418.951 | | E(IMPR)=133.302 E(VDW )=20.454 E(CDIH)=22.830 E(NOE )=18.620 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1697.603 E(kin)=783.408 temperature=977.023 | | Etotal =914.194 grad(E)=97.292 E(BOND)=305.247 E(ANGL)=438.492 | | E(IMPR)=108.544 E(VDW )=19.205 E(CDIH)=20.963 E(NOE )=21.743 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1723.883 E(kin)=744.108 temperature=928.010 | | Etotal =979.775 grad(E)=100.808 E(BOND)=313.136 E(ANGL)=476.666 | | E(IMPR)=125.048 E(VDW )=17.224 E(CDIH)=24.099 E(NOE )=23.603 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1682.430 E(kin)=770.334 temperature=960.717 | | Etotal =912.096 grad(E)=95.117 E(BOND)=290.483 E(ANGL)=431.606 | | E(IMPR)=133.584 E(VDW )=16.520 E(CDIH)=22.692 E(NOE )=17.212 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1678.536 E(kin)=838.438 temperature=1045.653 | | Etotal =840.098 grad(E)=93.870 E(BOND)=249.619 E(ANGL)=430.885 | | E(IMPR)=111.138 E(VDW )=15.984 E(CDIH)=18.782 E(NOE )=13.690 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1694.542 E(kin)=797.258 temperature=994.297 | | Etotal =897.283 grad(E)=97.332 E(BOND)=281.852 E(ANGL)=417.337 | | E(IMPR)=132.773 E(VDW )=15.551 E(CDIH)=23.639 E(NOE )=26.131 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1691.442 E(kin)=789.192 temperature=984.237 | | Etotal =902.249 grad(E)=96.584 E(BOND)=291.519 E(ANGL)=423.533 | | E(IMPR)=121.405 E(VDW )=15.877 E(CDIH)=28.974 E(NOE )=20.941 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1701.753 E(kin)=816.440 temperature=1018.219 | | Etotal =885.313 grad(E)=96.083 E(BOND)=309.319 E(ANGL)=425.672 | | E(IMPR)=99.754 E(VDW )=15.904 E(CDIH)=22.667 E(NOE )=11.997 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1671.972 E(kin)=848.913 temperature=1058.718 | | Etotal =823.059 grad(E)=91.838 E(BOND)=277.781 E(ANGL)=385.375 | | E(IMPR)=102.832 E(VDW )=14.147 E(CDIH)=21.841 E(NOE )=21.084 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1701.112 E(kin)=831.655 temperature=1037.194 | | Etotal =869.457 grad(E)=95.926 E(BOND)=269.756 E(ANGL)=409.123 | | E(IMPR)=114.008 E(VDW )=13.930 E(CDIH)=32.221 E(NOE )=30.419 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1707.953 E(kin)=799.227 temperature=996.752 | | Etotal =908.726 grad(E)=99.971 E(BOND)=298.594 E(ANGL)=407.833 | | E(IMPR)=123.077 E(VDW )=13.836 E(CDIH)=27.084 E(NOE )=38.302 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1699.509 E(kin)=808.357 temperature=1008.138 | | Etotal =891.152 grad(E)=95.970 E(BOND)=288.101 E(ANGL)=423.734 | | E(IMPR)=112.687 E(VDW )=14.624 E(CDIH)=20.466 E(NOE )=31.541 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1705.430 E(kin)=789.105 temperature=984.128 | | Etotal =916.326 grad(E)=96.619 E(BOND)=290.181 E(ANGL)=457.085 | | E(IMPR)=107.411 E(VDW )=14.651 E(CDIH)=22.788 E(NOE )=24.209 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1688.841 E(kin)=790.581 temperature=985.968 | | Etotal =898.260 grad(E)=97.991 E(BOND)=316.171 E(ANGL)=419.175 | | E(IMPR)=105.229 E(VDW )=15.485 E(CDIH)=20.319 E(NOE )=21.882 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1666.683 E(kin)=813.967 temperature=1015.135 | | Etotal =852.716 grad(E)=94.117 E(BOND)=293.614 E(ANGL)=382.732 | | E(IMPR)=118.239 E(VDW )=14.811 E(CDIH)=15.718 E(NOE )=27.602 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1701.820 E(kin)=772.659 temperature=963.617 | | Etotal =929.161 grad(E)=100.460 E(BOND)=341.558 E(ANGL)=430.962 | | E(IMPR)=101.943 E(VDW )=15.332 E(CDIH)=19.795 E(NOE )=19.571 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1690.133 E(kin)=799.027 temperature=996.502 | | Etotal =891.106 grad(E)=95.737 E(BOND)=318.078 E(ANGL)=427.156 | | E(IMPR)=90.392 E(VDW )=15.262 E(CDIH)=17.799 E(NOE )=22.419 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1679.619 E(kin)=776.902 temperature=968.910 | | Etotal =902.716 grad(E)=90.980 E(BOND)=300.913 E(ANGL)=436.779 | | E(IMPR)=104.510 E(VDW )=16.947 E(CDIH)=18.682 E(NOE )=24.885 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1703.116 E(kin)=820.107 temperature=1022.792 | | Etotal =883.009 grad(E)=95.843 E(BOND)=284.972 E(ANGL)=423.808 | | E(IMPR)=110.206 E(VDW )=18.539 E(CDIH)=17.939 E(NOE )=27.546 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1721.209 E(kin)=793.391 temperature=989.474 | | Etotal =927.818 grad(E)=99.951 E(BOND)=323.626 E(ANGL)=426.658 | | E(IMPR)=107.252 E(VDW )=19.615 E(CDIH)=22.533 E(NOE )=28.133 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1710.166 E(kin)=798.678 temperature=996.067 | | Etotal =911.489 grad(E)=96.468 E(BOND)=276.167 E(ANGL)=457.825 | | E(IMPR)=103.810 E(VDW )=19.075 E(CDIH)=19.224 E(NOE )=35.387 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1699.790 E(kin)=808.248 temperature=1008.002 | | Etotal =891.543 grad(E)=95.560 E(BOND)=293.252 E(ANGL)=443.025 | | E(IMPR)=94.537 E(VDW )=20.526 E(CDIH)=18.636 E(NOE )=21.566 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1691.426 E(kin)=814.190 temperature=1015.413 | | Etotal =877.236 grad(E)=96.194 E(BOND)=282.696 E(ANGL)=420.000 | | E(IMPR)=116.682 E(VDW )=19.538 E(CDIH)=18.988 E(NOE )=19.331 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1688.087 E(kin)=791.994 temperature=987.731 | | Etotal =896.093 grad(E)=95.417 E(BOND)=302.783 E(ANGL)=422.618 | | E(IMPR)=103.597 E(VDW )=19.495 E(CDIH)=18.289 E(NOE )=29.312 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1706.587 E(kin)=829.912 temperature=1035.020 | | Etotal =876.675 grad(E)=95.703 E(BOND)=310.375 E(ANGL)=401.785 | | E(IMPR)=103.920 E(VDW )=20.190 E(CDIH)=21.146 E(NOE )=19.259 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1709.781 E(kin)=782.411 temperature=975.779 | | Etotal =927.370 grad(E)=97.126 E(BOND)=332.210 E(ANGL)=450.214 | | E(IMPR)=84.788 E(VDW )=19.084 E(CDIH)=20.682 E(NOE )=20.392 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1696.672 E(kin)=799.073 temperature=996.560 | | Etotal =897.599 grad(E)=93.447 E(BOND)=254.847 E(ANGL)=475.619 | | E(IMPR)=100.309 E(VDW )=17.693 E(CDIH)=20.275 E(NOE )=28.856 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1721.972 E(kin)=823.987 temperature=1027.631 | | Etotal =897.984 grad(E)=96.967 E(BOND)=278.652 E(ANGL)=432.492 | | E(IMPR)=121.036 E(VDW )=16.892 E(CDIH)=18.602 E(NOE )=30.312 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1705.793 E(kin)=797.374 temperature=994.441 | | Etotal =908.420 grad(E)=100.675 E(BOND)=325.387 E(ANGL)=432.602 | | E(IMPR)=90.783 E(VDW )=17.090 E(CDIH)=20.987 E(NOE )=21.570 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1712.237 E(kin)=766.366 temperature=955.769 | | Etotal =945.871 grad(E)=100.132 E(BOND)=316.091 E(ANGL)=461.689 | | E(IMPR)=114.055 E(VDW )=15.505 E(CDIH)=23.440 E(NOE )=15.091 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1676.365 E(kin)=778.512 temperature=970.917 | | Etotal =897.853 grad(E)=91.164 E(BOND)=330.422 E(ANGL)=415.584 | | E(IMPR)=99.587 E(VDW )=14.755 E(CDIH)=19.880 E(NOE )=17.625 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1710.798 E(kin)=775.492 temperature=967.151 | | Etotal =935.306 grad(E)=97.060 E(BOND)=311.885 E(ANGL)=441.653 | | E(IMPR)=126.579 E(VDW )=14.102 E(CDIH)=26.469 E(NOE )=14.617 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1709.249 E(kin)=808.421 temperature=1008.218 | | Etotal =900.828 grad(E)=94.496 E(BOND)=314.947 E(ANGL)=434.164 | | E(IMPR)=101.955 E(VDW )=15.675 E(CDIH)=27.224 E(NOE )=6.863 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1724.171 E(kin)=822.115 temperature=1025.296 | | Etotal =902.056 grad(E)=96.307 E(BOND)=284.181 E(ANGL)=439.728 | | E(IMPR)=121.679 E(VDW )=15.466 E(CDIH)=28.473 E(NOE )=12.529 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1702.327 E(kin)=795.328 temperature=991.889 | | Etotal =906.999 grad(E)=98.887 E(BOND)=307.476 E(ANGL)=454.173 | | E(IMPR)=82.174 E(VDW )=15.305 E(CDIH)=33.022 E(NOE )=14.849 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1709.359 E(kin)=821.628 temperature=1024.689 | | Etotal =887.730 grad(E)=96.776 E(BOND)=283.803 E(ANGL)=436.438 | | E(IMPR)=98.882 E(VDW )=15.402 E(CDIH)=33.397 E(NOE )=19.809 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1722.439 E(kin)=836.246 temperature=1042.920 | | Etotal =886.193 grad(E)=98.607 E(BOND)=318.444 E(ANGL)=384.224 | | E(IMPR)=112.692 E(VDW )=15.963 E(CDIH)=34.249 E(NOE )=20.620 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1752.031 E(kin)=747.432 temperature=932.156 | | Etotal =1004.598 grad(E)=103.172 E(BOND)=333.300 E(ANGL)=481.214 | | E(IMPR)=113.370 E(VDW )=17.645 E(CDIH)=40.012 E(NOE )=19.056 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1722.453 E(kin)=770.570 temperature=961.012 | | Etotal =951.883 grad(E)=99.618 E(BOND)=292.400 E(ANGL)=487.104 | | E(IMPR)=102.498 E(VDW )=19.637 E(CDIH)=27.881 E(NOE )=22.364 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1724.779 E(kin)=809.877 temperature=1010.034 | | Etotal =914.902 grad(E)=97.348 E(BOND)=320.297 E(ANGL)=433.663 | | E(IMPR)=89.399 E(VDW )=21.600 E(CDIH)=34.100 E(NOE )=15.843 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1730.697 E(kin)=795.223 temperature=991.758 | | Etotal =935.473 grad(E)=98.639 E(BOND)=310.022 E(ANGL)=440.514 | | E(IMPR)=113.134 E(VDW )=22.127 E(CDIH)=35.000 E(NOE )=14.677 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1713.067 E(kin)=819.038 temperature=1021.458 | | Etotal =894.030 grad(E)=97.327 E(BOND)=283.635 E(ANGL)=418.863 | | E(IMPR)=125.772 E(VDW )=22.406 E(CDIH)=26.198 E(NOE )=17.156 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1710.533 E(kin)=802.251 temperature=1000.523 | | Etotal =908.281 grad(E)=99.807 E(BOND)=342.962 E(ANGL)=399.095 | | E(IMPR)=97.872 E(VDW )=23.131 E(CDIH)=23.216 E(NOE )=22.006 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1723.150 E(kin)=754.504 temperature=940.976 | | Etotal =968.646 grad(E)=100.778 E(BOND)=338.953 E(ANGL)=455.616 | | E(IMPR)=105.630 E(VDW )=23.143 E(CDIH)=25.598 E(NOE )=19.706 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1707.729 E(kin)=787.435 temperature=982.045 | | Etotal =920.294 grad(E)=97.114 E(BOND)=283.647 E(ANGL)=445.200 | | E(IMPR)=118.365 E(VDW )=21.418 E(CDIH)=23.926 E(NOE )=27.738 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1710.300 E(kin)=791.690 temperature=987.352 | | Etotal =918.610 grad(E)=97.549 E(BOND)=333.681 E(ANGL)=413.149 | | E(IMPR)=98.614 E(VDW )=20.611 E(CDIH)=23.345 E(NOE )=29.210 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1716.295 E(kin)=788.022 temperature=982.777 | | Etotal =928.273 grad(E)=95.677 E(BOND)=338.775 E(ANGL)=409.087 | | E(IMPR)=115.623 E(VDW )=20.525 E(CDIH)=27.166 E(NOE )=17.098 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2874.526 E(kin)=784.471 temperature=978.349 | | Etotal =2090.055 grad(E)=123.667 E(BOND)=355.057 E(ANGL)=428.476 | | E(IMPR)=92.018 E(VDW )=14.712 E(CDIH)=1183.656 E(NOE )=16.136 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1499.568 E(kin)=746.179 temperature=930.593 | | Etotal =753.389 grad(E)=81.037 E(BOND)=191.937 E(ANGL)=355.840 | | E(IMPR)=98.380 E(VDW )=6.409 E(CDIH)=56.690 E(NOE )=44.134 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979572 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1501.511 E(kin)=746.179 temperature=930.593 | | Etotal =755.332 grad(E)=81.039 E(BOND)=191.937 E(ANGL)=355.840 | | E(IMPR)=98.380 E(VDW )=8.352 E(CDIH)=56.690 E(NOE )=44.134 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1482.967 E(kin)=699.291 temperature=872.117 | | Etotal =783.676 grad(E)=76.685 E(BOND)=207.555 E(ANGL)=344.603 | | E(IMPR)=91.514 E(VDW )=23.725 E(CDIH)=45.070 E(NOE )=71.208 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969019 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1491.361 E(kin)=699.291 temperature=872.117 | | Etotal =792.070 grad(E)=76.685 E(BOND)=207.555 E(ANGL)=344.603 | | E(IMPR)=91.514 E(VDW )=32.119 E(CDIH)=45.070 E(NOE )=71.208 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1441.392 E(kin)=671.797 temperature=837.828 | | Etotal =769.595 grad(E)=76.476 E(BOND)=189.017 E(ANGL)=348.594 | | E(IMPR)=77.812 E(VDW )=27.731 E(CDIH)=54.725 E(NOE )=71.717 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985680 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1451.011 E(kin)=671.797 temperature=837.828 | | Etotal =779.215 grad(E)=76.477 E(BOND)=189.017 E(ANGL)=348.594 | | E(IMPR)=77.812 E(VDW )=37.350 E(CDIH)=54.725 E(NOE )=71.717 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1369.131 E(kin)=673.511 temperature=839.966 | | Etotal =695.620 grad(E)=76.725 E(BOND)=190.054 E(ANGL)=296.466 | | E(IMPR)=82.857 E(VDW )=24.515 E(CDIH)=22.338 E(NOE )=79.388 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04996 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1377.303 E(kin)=673.511 temperature=839.966 | | Etotal =703.792 grad(E)=76.725 E(BOND)=190.054 E(ANGL)=296.466 | | E(IMPR)=82.857 E(VDW )=32.687 E(CDIH)=22.338 E(NOE )=79.388 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1283.013 E(kin)=613.655 temperature=765.317 | | Etotal =669.358 grad(E)=74.903 E(BOND)=190.212 E(ANGL)=301.484 | | E(IMPR)=65.721 E(VDW )=19.821 E(CDIH)=41.011 E(NOE )=51.110 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02042 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1288.983 E(kin)=613.655 temperature=765.317 | | Etotal =675.328 grad(E)=74.904 E(BOND)=190.212 E(ANGL)=301.484 | | E(IMPR)=65.721 E(VDW )=25.790 E(CDIH)=41.011 E(NOE )=51.110 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1197.322 E(kin)=565.230 temperature=704.924 | | Etotal =632.092 grad(E)=74.224 E(BOND)=181.625 E(ANGL)=275.880 | | E(IMPR)=59.625 E(VDW )=23.712 E(CDIH)=15.694 E(NOE )=75.557 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00703 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1204.377 E(kin)=565.230 temperature=704.924 | | Etotal =639.147 grad(E)=74.230 E(BOND)=181.625 E(ANGL)=275.880 | | E(IMPR)=59.625 E(VDW )=30.766 E(CDIH)=15.694 E(NOE )=75.557 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1129.509 E(kin)=532.628 temperature=664.265 | | Etotal =596.880 grad(E)=73.125 E(BOND)=164.452 E(ANGL)=240.724 | | E(IMPR)=61.222 E(VDW )=31.087 E(CDIH)=23.981 E(NOE )=75.415 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02195 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1138.752 E(kin)=532.628 temperature=664.265 | | Etotal =606.123 grad(E)=73.127 E(BOND)=164.452 E(ANGL)=240.724 | | E(IMPR)=61.222 E(VDW )=40.330 E(CDIH)=23.981 E(NOE )=75.415 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1081.605 E(kin)=476.372 temperature=594.104 | | Etotal =605.233 grad(E)=69.287 E(BOND)=161.830 E(ANGL)=258.948 | | E(IMPR)=70.928 E(VDW )=31.731 E(CDIH)=27.470 E(NOE )=54.326 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990174 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1090.694 E(kin)=476.372 temperature=594.104 | | Etotal =614.323 grad(E)=69.298 E(BOND)=161.830 E(ANGL)=258.948 | | E(IMPR)=70.928 E(VDW )=40.821 E(CDIH)=27.470 E(NOE )=54.326 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=978.853 E(kin)=407.918 temperature=508.732 | | Etotal =570.935 grad(E)=70.149 E(BOND)=151.420 E(ANGL)=229.840 | | E(IMPR)=72.880 E(VDW )=26.321 E(CDIH)=39.214 E(NOE )=51.260 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.924968 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=985.267 E(kin)=407.918 temperature=508.732 | | Etotal =577.349 grad(E)=70.151 E(BOND)=151.420 E(ANGL)=229.840 | | E(IMPR)=72.880 E(VDW )=32.736 E(CDIH)=39.214 E(NOE )=51.260 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=933.798 E(kin)=410.223 temperature=511.607 | | Etotal =523.575 grad(E)=66.814 E(BOND)=134.364 E(ANGL)=207.223 | | E(IMPR)=58.188 E(VDW )=26.289 E(CDIH)=31.393 E(NOE )=66.118 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02321 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=939.149 E(kin)=410.223 temperature=511.607 | | Etotal =528.926 grad(E)=66.837 E(BOND)=134.364 E(ANGL)=207.223 | | E(IMPR)=58.188 E(VDW )=31.639 E(CDIH)=31.393 E(NOE )=66.118 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=822.519 E(kin)=339.697 temperature=423.652 | | Etotal =482.821 grad(E)=62.073 E(BOND)=137.743 E(ANGL)=202.116 | | E(IMPR)=44.444 E(VDW )=33.544 E(CDIH)=17.048 E(NOE )=47.926 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.941448 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=830.017 E(kin)=339.697 temperature=423.652 | | Etotal =490.320 grad(E)=62.105 E(BOND)=137.743 E(ANGL)=202.116 | | E(IMPR)=44.444 E(VDW )=41.042 E(CDIH)=17.048 E(NOE )=47.926 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=725.628 E(kin)=313.494 temperature=390.973 | | Etotal =412.134 grad(E)=57.392 E(BOND)=117.931 E(ANGL)=154.761 | | E(IMPR)=39.561 E(VDW )=25.886 E(CDIH)=11.716 E(NOE )=62.277 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977432 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=730.200 E(kin)=313.494 temperature=390.973 | | Etotal =416.706 grad(E)=57.423 E(BOND)=117.931 E(ANGL)=154.761 | | E(IMPR)=39.561 E(VDW )=30.458 E(CDIH)=11.716 E(NOE )=62.277 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=668.962 E(kin)=260.288 temperature=324.616 | | Etotal =408.675 grad(E)=54.624 E(BOND)=93.514 E(ANGL)=176.277 | | E(IMPR)=39.212 E(VDW )=24.706 E(CDIH)=17.105 E(NOE )=57.861 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.927475 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=672.598 E(kin)=260.288 temperature=324.616 | | Etotal =412.311 grad(E)=54.627 E(BOND)=93.514 E(ANGL)=176.277 | | E(IMPR)=39.212 E(VDW )=28.342 E(CDIH)=17.105 E(NOE )=57.861 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=589.732 E(kin)=228.165 temperature=284.555 | | Etotal =361.567 grad(E)=52.111 E(BOND)=99.375 E(ANGL)=131.482 | | E(IMPR)=28.742 E(VDW )=24.663 E(CDIH)=13.914 E(NOE )=63.391 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948518 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=592.054 E(kin)=228.165 temperature=284.555 | | Etotal =363.889 grad(E)=52.113 E(BOND)=99.375 E(ANGL)=131.482 | | E(IMPR)=28.742 E(VDW )=26.985 E(CDIH)=13.914 E(NOE )=63.391 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=510.440 E(kin)=198.268 temperature=247.269 | | Etotal =312.172 grad(E)=45.208 E(BOND)=73.012 E(ANGL)=117.569 | | E(IMPR)=31.173 E(VDW )=17.492 E(CDIH)=13.049 E(NOE )=59.876 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989078 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=511.915 E(kin)=198.268 temperature=247.269 | | Etotal =313.646 grad(E)=45.209 E(BOND)=73.012 E(ANGL)=117.569 | | E(IMPR)=31.173 E(VDW )=18.967 E(CDIH)=13.049 E(NOE )=59.876 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=421.687 E(kin)=169.794 temperature=211.758 | | Etotal =251.893 grad(E)=42.143 E(BOND)=58.537 E(ANGL)=86.017 | | E(IMPR)=23.456 E(VDW )=8.869 E(CDIH)=15.388 E(NOE )=59.626 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05879 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=421.427 E(kin)=169.794 temperature=211.758 | | Etotal =251.633 grad(E)=42.136 E(BOND)=58.537 E(ANGL)=86.017 | | E(IMPR)=23.456 E(VDW )=8.609 E(CDIH)=15.388 E(NOE )=59.626 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.041 E(kin)=122.372 temperature=152.616 | | Etotal =221.669 grad(E)=37.914 E(BOND)=43.951 E(ANGL)=76.037 | | E(IMPR)=20.504 E(VDW )=7.387 E(CDIH)=13.722 E(NOE )=60.068 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01744 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=343.066 E(kin)=122.372 temperature=152.616 | | Etotal =220.693 grad(E)=37.902 E(BOND)=43.951 E(ANGL)=76.037 | | E(IMPR)=20.504 E(VDW )=6.411 E(CDIH)=13.722 E(NOE )=60.068 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.710 E(kin)=81.253 temperature=101.334 | | Etotal =182.457 grad(E)=31.741 E(BOND)=35.377 E(ANGL)=51.689 | | E(IMPR)=16.164 E(VDW )=4.856 E(CDIH)=9.637 E(NOE )=64.735 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01334 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =133.337 grad(E)=3.472 E(BOND)=5.247 E(ANGL)=21.739 | | E(IMPR)=4.776 E(VDW )=28.367 E(CDIH)=9.024 E(NOE )=64.184 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =126.444 grad(E)=2.084 E(BOND)=4.411 E(ANGL)=20.704 | | E(IMPR)=3.438 E(VDW )=25.345 E(CDIH)=9.020 E(NOE )=63.526 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =123.780 grad(E)=1.525 E(BOND)=4.289 E(ANGL)=20.519 | | E(IMPR)=3.164 E(VDW )=23.685 E(CDIH)=9.341 E(NOE )=62.782 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =121.624 grad(E)=1.907 E(BOND)=4.165 E(ANGL)=20.336 | | E(IMPR)=3.450 E(VDW )=22.005 E(CDIH)=9.168 E(NOE )=62.499 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =119.854 grad(E)=1.455 E(BOND)=4.096 E(ANGL)=19.804 | | E(IMPR)=3.352 E(VDW )=21.246 E(CDIH)=8.985 E(NOE )=62.371 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =118.112 grad(E)=1.018 E(BOND)=4.016 E(ANGL)=19.645 | | E(IMPR)=3.444 E(VDW )=20.011 E(CDIH)=9.567 E(NOE )=61.429 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =116.826 grad(E)=1.325 E(BOND)=3.857 E(ANGL)=19.733 | | E(IMPR)=3.457 E(VDW )=18.814 E(CDIH)=10.705 E(NOE )=60.259 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =115.498 grad(E)=1.154 E(BOND)=3.615 E(ANGL)=19.219 | | E(IMPR)=3.476 E(VDW )=18.030 E(CDIH)=11.101 E(NOE )=60.057 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =114.324 grad(E)=1.355 E(BOND)=3.778 E(ANGL)=19.138 | | E(IMPR)=3.720 E(VDW )=17.082 E(CDIH)=11.203 E(NOE )=59.402 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =113.042 grad(E)=1.522 E(BOND)=3.810 E(ANGL)=18.883 | | E(IMPR)=3.799 E(VDW )=15.833 E(CDIH)=11.531 E(NOE )=59.186 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =112.303 grad(E)=0.919 E(BOND)=3.746 E(ANGL)=18.669 | | E(IMPR)=3.837 E(VDW )=16.050 E(CDIH)=11.570 E(NOE )=58.431 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =111.750 grad(E)=0.712 E(BOND)=3.691 E(ANGL)=18.635 | | E(IMPR)=3.527 E(VDW )=15.959 E(CDIH)=11.817 E(NOE )=58.121 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =111.206 grad(E)=0.702 E(BOND)=3.700 E(ANGL)=18.415 | | E(IMPR)=3.468 E(VDW )=15.704 E(CDIH)=11.334 E(NOE )=58.586 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =110.687 grad(E)=0.728 E(BOND)=3.627 E(ANGL)=18.108 | | E(IMPR)=3.452 E(VDW )=15.406 E(CDIH)=10.679 E(NOE )=59.415 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0001 ----------------------- | Etotal =110.332 grad(E)=0.619 E(BOND)=3.659 E(ANGL)=18.126 | | E(IMPR)=3.414 E(VDW )=15.492 E(CDIH)=10.733 E(NOE )=58.909 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =110.050 grad(E)=0.391 E(BOND)=3.690 E(ANGL)=18.090 | | E(IMPR)=3.409 E(VDW )=15.494 E(CDIH)=10.896 E(NOE )=58.472 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =109.917 grad(E)=0.448 E(BOND)=3.668 E(ANGL)=18.122 | | E(IMPR)=3.375 E(VDW )=15.282 E(CDIH)=10.795 E(NOE )=58.676 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =109.794 grad(E)=0.296 E(BOND)=3.557 E(ANGL)=17.929 | | E(IMPR)=3.288 E(VDW )=15.239 E(CDIH)=10.674 E(NOE )=59.107 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =109.699 grad(E)=0.330 E(BOND)=3.593 E(ANGL)=17.872 | | E(IMPR)=3.236 E(VDW )=15.385 E(CDIH)=10.525 E(NOE )=59.087 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =109.583 grad(E)=0.418 E(BOND)=3.493 E(ANGL)=17.885 | | E(IMPR)=3.256 E(VDW )=15.501 E(CDIH)=10.363 E(NOE )=59.086 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =109.455 grad(E)=0.468 E(BOND)=3.369 E(ANGL)=18.023 | | E(IMPR)=3.242 E(VDW )=15.325 E(CDIH)=10.342 E(NOE )=59.154 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =109.274 grad(E)=0.476 E(BOND)=3.392 E(ANGL)=18.087 | | E(IMPR)=3.284 E(VDW )=15.226 E(CDIH)=10.387 E(NOE )=58.898 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =109.105 grad(E)=0.415 E(BOND)=3.361 E(ANGL)=18.013 | | E(IMPR)=3.303 E(VDW )=15.317 E(CDIH)=10.565 E(NOE )=58.546 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =109.002 grad(E)=0.324 E(BOND)=3.374 E(ANGL)=17.984 | | E(IMPR)=3.231 E(VDW )=15.342 E(CDIH)=10.740 E(NOE )=58.331 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =108.916 grad(E)=0.323 E(BOND)=3.447 E(ANGL)=17.943 | | E(IMPR)=3.320 E(VDW )=15.348 E(CDIH)=10.981 E(NOE )=57.877 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =108.823 grad(E)=0.376 E(BOND)=3.600 E(ANGL)=18.017 | | E(IMPR)=3.365 E(VDW )=15.259 E(CDIH)=11.259 E(NOE )=57.323 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =108.746 grad(E)=0.285 E(BOND)=3.677 E(ANGL)=18.042 | | E(IMPR)=3.360 E(VDW )=15.252 E(CDIH)=11.273 E(NOE )=57.142 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =108.690 grad(E)=0.184 E(BOND)=3.584 E(ANGL)=17.996 | | E(IMPR)=3.331 E(VDW )=15.261 E(CDIH)=11.287 E(NOE )=57.232 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =108.638 grad(E)=0.257 E(BOND)=3.578 E(ANGL)=17.851 | | E(IMPR)=3.298 E(VDW )=15.347 E(CDIH)=11.332 E(NOE )=57.232 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =108.579 grad(E)=0.267 E(BOND)=3.637 E(ANGL)=17.809 | | E(IMPR)=3.260 E(VDW )=15.248 E(CDIH)=11.364 E(NOE )=57.261 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =108.537 grad(E)=0.211 E(BOND)=3.626 E(ANGL)=17.794 | | E(IMPR)=3.267 E(VDW )=15.174 E(CDIH)=11.330 E(NOE )=57.345 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =108.497 grad(E)=0.265 E(BOND)=3.629 E(ANGL)=17.731 | | E(IMPR)=3.246 E(VDW )=15.114 E(CDIH)=11.308 E(NOE )=57.468 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =108.472 grad(E)=0.170 E(BOND)=3.624 E(ANGL)=17.799 | | E(IMPR)=3.250 E(VDW )=15.104 E(CDIH)=11.380 E(NOE )=57.315 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =108.445 grad(E)=0.209 E(BOND)=3.598 E(ANGL)=17.828 | | E(IMPR)=3.279 E(VDW )=15.128 E(CDIH)=11.460 E(NOE )=57.152 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =108.397 grad(E)=0.221 E(BOND)=3.585 E(ANGL)=17.829 | | E(IMPR)=3.299 E(VDW )=15.099 E(CDIH)=11.306 E(NOE )=57.279 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =108.345 grad(E)=0.282 E(BOND)=3.564 E(ANGL)=17.782 | | E(IMPR)=3.334 E(VDW )=15.021 E(CDIH)=11.274 E(NOE )=57.370 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =108.302 grad(E)=0.207 E(BOND)=3.532 E(ANGL)=17.835 | | E(IMPR)=3.323 E(VDW )=14.949 E(CDIH)=11.310 E(NOE )=57.355 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =108.275 grad(E)=0.175 E(BOND)=3.496 E(ANGL)=17.889 | | E(IMPR)=3.259 E(VDW )=14.941 E(CDIH)=11.276 E(NOE )=57.414 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =108.250 grad(E)=0.155 E(BOND)=3.480 E(ANGL)=17.861 | | E(IMPR)=3.266 E(VDW )=14.930 E(CDIH)=11.237 E(NOE )=57.475 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =108.222 grad(E)=0.175 E(BOND)=3.490 E(ANGL)=17.819 | | E(IMPR)=3.283 E(VDW )=14.941 E(CDIH)=11.207 E(NOE )=57.482 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.084 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.084 E(NOE)= 41.704 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.838568E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.370 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.695 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.994 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.768 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.769 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.76851 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.358214E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.486 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.485670 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.388 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.388225 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_56.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_56.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 57.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 782870535. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.04183 0.30131 -0.08341 ang. mom. [amu A/ps] : -3956.16346 -44133.98582 5942.74284 kin. ener. [Kcal/mol] : 3.19846 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1605.170 E(kin)=825.641 temperature=1029.694 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1970.693 E(kin)=806.705 temperature=1006.077 | | Etotal =1163.988 grad(E)=62.174 E(BOND)=231.113 E(ANGL)=403.687 | | E(IMPR)=67.750 E(VDW )=11.036 E(CDIH)=135.966 E(NOE )=314.435 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1861.097 E(kin)=851.948 temperature=1062.503 | | Etotal =1009.148 grad(E)=57.512 E(BOND)=202.033 E(ANGL)=361.183 | | E(IMPR)=75.808 E(VDW )=11.459 E(CDIH)=103.218 E(NOE )=255.448 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1795.583 E(kin)=850.657 temperature=1060.893 | | Etotal =944.926 grad(E)=56.589 E(BOND)=207.485 E(ANGL)=336.884 | | E(IMPR)=82.065 E(VDW )=13.697 E(CDIH)=94.260 E(NOE )=210.534 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1775.507 E(kin)=805.167 temperature=1004.160 | | Etotal =970.340 grad(E)=60.801 E(BOND)=189.298 E(ANGL)=403.470 | | E(IMPR)=89.109 E(VDW )=16.360 E(CDIH)=105.532 E(NOE )=166.572 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1774.698 E(kin)=791.223 temperature=986.770 | | Etotal =983.474 grad(E)=60.583 E(BOND)=260.296 E(ANGL)=346.521 | | E(IMPR)=101.238 E(VDW )=13.408 E(CDIH)=96.710 E(NOE )=165.301 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1715.911 E(kin)=808.343 temperature=1008.121 | | Etotal =907.568 grad(E)=58.769 E(BOND)=217.354 E(ANGL)=332.546 | | E(IMPR)=94.496 E(VDW )=14.944 E(CDIH)=87.635 E(NOE )=160.592 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1685.146 E(kin)=793.682 temperature=989.837 | | Etotal =891.464 grad(E)=58.828 E(BOND)=220.454 E(ANGL)=331.700 | | E(IMPR)=95.447 E(VDW )=14.206 E(CDIH)=102.317 E(NOE )=127.339 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1669.135 E(kin)=817.108 temperature=1019.051 | | Etotal =852.027 grad(E)=56.782 E(BOND)=215.569 E(ANGL)=327.124 | | E(IMPR)=60.319 E(VDW )=14.501 E(CDIH)=97.358 E(NOE )=137.156 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1627.006 E(kin)=821.193 temperature=1024.146 | | Etotal =805.813 grad(E)=56.855 E(BOND)=188.949 E(ANGL)=302.062 | | E(IMPR)=82.475 E(VDW )=14.513 E(CDIH)=65.566 E(NOE )=152.249 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1656.657 E(kin)=771.004 temperature=961.553 | | Etotal =885.653 grad(E)=58.713 E(BOND)=209.764 E(ANGL)=343.680 | | E(IMPR)=99.549 E(VDW )=13.650 E(CDIH)=82.788 E(NOE )=136.223 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1665.179 E(kin)=759.930 temperature=947.743 | | Etotal =905.249 grad(E)=59.547 E(BOND)=219.116 E(ANGL)=351.016 | | E(IMPR)=83.574 E(VDW )=12.179 E(CDIH)=89.844 E(NOE )=149.520 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1636.159 E(kin)=784.408 temperature=978.270 | | Etotal =851.751 grad(E)=57.511 E(BOND)=197.826 E(ANGL)=348.837 | | E(IMPR)=83.254 E(VDW )=12.702 E(CDIH)=94.908 E(NOE )=114.224 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1588.444 E(kin)=775.605 temperature=967.292 | | Etotal =812.839 grad(E)=58.157 E(BOND)=201.024 E(ANGL)=380.747 | | E(IMPR)=107.223 E(VDW )=12.323 E(CDIH)=69.701 E(NOE )=41.822 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1568.530 E(kin)=796.785 temperature=993.707 | | Etotal =771.744 grad(E)=56.543 E(BOND)=231.338 E(ANGL)=360.937 | | E(IMPR)=89.520 E(VDW )=14.115 E(CDIH)=40.643 E(NOE )=35.192 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1571.082 E(kin)=787.529 temperature=982.163 | | Etotal =783.553 grad(E)=57.109 E(BOND)=197.567 E(ANGL)=405.281 | | E(IMPR)=65.789 E(VDW )=16.094 E(CDIH)=51.544 E(NOE )=47.278 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1495.186 E(kin)=834.504 temperature=1040.747 | | Etotal =660.683 grad(E)=54.690 E(BOND)=194.920 E(ANGL)=299.295 | | E(IMPR)=78.024 E(VDW )=15.059 E(CDIH)=39.030 E(NOE )=34.355 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1500.646 E(kin)=764.059 temperature=952.892 | | Etotal =736.587 grad(E)=57.485 E(BOND)=208.961 E(ANGL)=371.528 | | E(IMPR)=63.036 E(VDW )=15.168 E(CDIH)=42.268 E(NOE )=35.625 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1549.467 E(kin)=789.170 temperature=984.209 | | Etotal =760.297 grad(E)=57.680 E(BOND)=205.155 E(ANGL)=353.985 | | E(IMPR)=77.388 E(VDW )=14.684 E(CDIH)=69.526 E(NOE )=39.558 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1567.708 E(kin)=833.062 temperature=1038.949 | | Etotal =734.646 grad(E)=57.533 E(BOND)=202.433 E(ANGL)=304.482 | | E(IMPR)=70.032 E(VDW )=18.712 E(CDIH)=114.275 E(NOE )=24.712 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1585.885 E(kin)=790.964 temperature=986.447 | | Etotal =794.921 grad(E)=57.580 E(BOND)=223.676 E(ANGL)=322.690 | | E(IMPR)=111.124 E(VDW )=24.322 E(CDIH)=92.420 E(NOE )=20.689 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1595.843 E(kin)=796.485 temperature=993.332 | | Etotal =799.359 grad(E)=58.222 E(BOND)=217.754 E(ANGL)=347.174 | | E(IMPR)=88.891 E(VDW )=29.881 E(CDIH)=92.940 E(NOE )=22.717 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1611.160 E(kin)=795.718 temperature=992.375 | | Etotal =815.443 grad(E)=58.303 E(BOND)=212.539 E(ANGL)=372.301 | | E(IMPR)=88.055 E(VDW )=31.371 E(CDIH)=93.367 E(NOE )=17.809 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1574.105 E(kin)=861.728 temperature=1074.700 | | Etotal =712.377 grad(E)=57.260 E(BOND)=195.033 E(ANGL)=298.709 | | E(IMPR)=88.035 E(VDW )=28.929 E(CDIH)=70.063 E(NOE )=31.610 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1597.189 E(kin)=810.646 temperature=1010.993 | | Etotal =786.542 grad(E)=60.023 E(BOND)=194.447 E(ANGL)=367.376 | | E(IMPR)=97.208 E(VDW )=24.649 E(CDIH)=76.145 E(NOE )=26.717 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1583.521 E(kin)=849.730 temperature=1059.737 | | Etotal =733.790 grad(E)=56.555 E(BOND)=190.128 E(ANGL)=307.225 | | E(IMPR)=110.690 E(VDW )=23.984 E(CDIH)=65.265 E(NOE )=36.498 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1614.846 E(kin)=834.225 temperature=1040.399 | | Etotal =780.621 grad(E)=56.174 E(BOND)=211.598 E(ANGL)=317.286 | | E(IMPR)=75.974 E(VDW )=22.627 E(CDIH)=112.152 E(NOE )=40.984 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1610.083 E(kin)=810.083 temperature=1010.291 | | Etotal =800.000 grad(E)=58.793 E(BOND)=212.990 E(ANGL)=385.671 | | E(IMPR)=68.838 E(VDW )=22.071 E(CDIH)=80.477 E(NOE )=29.955 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1533.621 E(kin)=811.307 temperature=1011.817 | | Etotal =722.314 grad(E)=55.293 E(BOND)=198.105 E(ANGL)=318.670 | | E(IMPR)=94.010 E(VDW )=20.656 E(CDIH)=64.471 E(NOE )=26.403 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1559.356 E(kin)=801.628 temperature=999.746 | | Etotal =757.728 grad(E)=59.863 E(BOND)=215.697 E(ANGL)=345.219 | | E(IMPR)=100.261 E(VDW )=18.995 E(CDIH)=53.849 E(NOE )=23.708 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1544.081 E(kin)=831.901 temperature=1037.501 | | Etotal =712.180 grad(E)=56.483 E(BOND)=214.574 E(ANGL)=309.812 | | E(IMPR)=106.735 E(VDW )=21.123 E(CDIH)=45.943 E(NOE )=13.993 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1550.104 E(kin)=788.693 temperature=983.614 | | Etotal =761.411 grad(E)=59.303 E(BOND)=229.788 E(ANGL)=348.648 | | E(IMPR)=78.533 E(VDW )=19.896 E(CDIH)=64.127 E(NOE )=20.418 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1558.750 E(kin)=816.406 temperature=1018.177 | | Etotal =742.344 grad(E)=54.939 E(BOND)=197.759 E(ANGL)=352.255 | | E(IMPR)=71.987 E(VDW )=20.635 E(CDIH)=67.569 E(NOE )=32.139 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1572.829 E(kin)=790.493 temperature=985.859 | | Etotal =782.336 grad(E)=61.544 E(BOND)=237.112 E(ANGL)=368.778 | | E(IMPR)=77.681 E(VDW )=22.294 E(CDIH)=61.582 E(NOE )=14.890 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1567.905 E(kin)=801.470 temperature=999.548 | | Etotal =766.435 grad(E)=59.613 E(BOND)=222.386 E(ANGL)=349.241 | | E(IMPR)=95.661 E(VDW )=24.758 E(CDIH)=51.806 E(NOE )=22.584 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1564.783 E(kin)=798.385 temperature=995.701 | | Etotal =766.398 grad(E)=59.876 E(BOND)=228.050 E(ANGL)=342.280 | | E(IMPR)=81.089 E(VDW )=28.920 E(CDIH)=60.562 E(NOE )=25.498 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1569.751 E(kin)=812.989 temperature=1013.914 | | Etotal =756.763 grad(E)=61.564 E(BOND)=240.541 E(ANGL)=330.688 | | E(IMPR)=86.672 E(VDW )=32.819 E(CDIH)=52.095 E(NOE )=13.950 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1587.444 E(kin)=829.876 temperature=1034.975 | | Etotal =757.569 grad(E)=57.121 E(BOND)=201.035 E(ANGL)=349.867 | | E(IMPR)=82.725 E(VDW )=40.593 E(CDIH)=57.520 E(NOE )=25.829 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1607.939 E(kin)=802.724 temperature=1001.113 | | Etotal =805.215 grad(E)=59.460 E(BOND)=239.428 E(ANGL)=349.449 | | E(IMPR)=89.981 E(VDW )=45.695 E(CDIH)=57.481 E(NOE )=23.182 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1609.429 E(kin)=808.833 temperature=1008.732 | | Etotal =800.597 grad(E)=60.866 E(BOND)=212.526 E(ANGL)=387.719 | | E(IMPR)=80.726 E(VDW )=51.385 E(CDIH)=57.769 E(NOE )=10.471 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1636.428 E(kin)=819.391 temperature=1021.899 | | Etotal =817.037 grad(E)=64.328 E(BOND)=254.068 E(ANGL)=348.898 | | E(IMPR)=79.991 E(VDW )=54.413 E(CDIH)=68.159 E(NOE )=11.508 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1637.037 E(kin)=791.596 temperature=987.235 | | Etotal =845.441 grad(E)=60.592 E(BOND)=250.875 E(ANGL)=368.296 | | E(IMPR)=79.211 E(VDW )=55.504 E(CDIH)=75.899 E(NOE )=15.656 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1632.646 E(kin)=813.721 temperature=1014.827 | | Etotal =818.925 grad(E)=60.872 E(BOND)=230.229 E(ANGL)=372.263 | | E(IMPR)=81.090 E(VDW )=56.688 E(CDIH)=52.775 E(NOE )=25.880 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1633.369 E(kin)=827.884 temperature=1032.491 | | Etotal =805.485 grad(E)=60.649 E(BOND)=212.171 E(ANGL)=366.556 | | E(IMPR)=89.731 E(VDW )=57.798 E(CDIH)=63.259 E(NOE )=15.970 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1625.546 E(kin)=784.992 temperature=978.999 | | Etotal =840.554 grad(E)=63.924 E(BOND)=256.822 E(ANGL)=362.690 | | E(IMPR)=77.848 E(VDW )=56.748 E(CDIH)=72.034 E(NOE )=14.411 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1619.803 E(kin)=847.269 temperature=1056.667 | | Etotal =772.535 grad(E)=56.712 E(BOND)=208.372 E(ANGL)=350.527 | | E(IMPR)=80.007 E(VDW )=53.484 E(CDIH)=63.169 E(NOE )=16.976 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1638.930 E(kin)=801.859 temperature=1000.034 | | Etotal =837.071 grad(E)=61.399 E(BOND)=215.643 E(ANGL)=393.575 | | E(IMPR)=82.817 E(VDW )=51.733 E(CDIH)=75.080 E(NOE )=18.223 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1633.620 E(kin)=792.006 temperature=987.746 | | Etotal =841.615 grad(E)=64.864 E(BOND)=213.922 E(ANGL)=407.021 | | E(IMPR)=76.075 E(VDW )=50.538 E(CDIH)=62.151 E(NOE )=31.907 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1606.621 E(kin)=778.449 temperature=970.839 | | Etotal =828.172 grad(E)=64.269 E(BOND)=241.896 E(ANGL)=382.981 | | E(IMPR)=81.863 E(VDW )=48.797 E(CDIH)=57.359 E(NOE )=15.276 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1602.260 E(kin)=804.352 temperature=1003.143 | | Etotal =797.909 grad(E)=62.232 E(BOND)=226.115 E(ANGL)=360.394 | | E(IMPR)=84.332 E(VDW )=46.943 E(CDIH)=54.181 E(NOE )=25.945 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1610.483 E(kin)=810.394 temperature=1010.679 | | Etotal =800.089 grad(E)=65.318 E(BOND)=252.029 E(ANGL)=327.198 | | E(IMPR)=101.829 E(VDW )=40.969 E(CDIH)=49.907 E(NOE )=28.156 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1586.464 E(kin)=797.381 temperature=994.449 | | Etotal =789.083 grad(E)=61.095 E(BOND)=220.696 E(ANGL)=367.528 | | E(IMPR)=92.487 E(VDW )=38.685 E(CDIH)=51.284 E(NOE )=18.402 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1619.641 E(kin)=831.237 temperature=1036.673 | | Etotal =788.404 grad(E)=64.249 E(BOND)=250.730 E(ANGL)=343.311 | | E(IMPR)=83.059 E(VDW )=38.572 E(CDIH)=53.963 E(NOE )=18.768 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1610.399 E(kin)=748.782 temperature=933.839 | | Etotal =861.617 grad(E)=65.622 E(BOND)=292.546 E(ANGL)=342.260 | | E(IMPR)=107.915 E(VDW )=37.603 E(CDIH)=45.659 E(NOE )=35.634 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1607.079 E(kin)=820.776 temperature=1023.626 | | Etotal =786.303 grad(E)=62.853 E(BOND)=247.306 E(ANGL)=347.679 | | E(IMPR)=82.691 E(VDW )=37.723 E(CDIH)=36.795 E(NOE )=34.110 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1641.103 E(kin)=810.704 temperature=1011.065 | | Etotal =830.400 grad(E)=65.589 E(BOND)=276.027 E(ANGL)=356.350 | | E(IMPR)=90.693 E(VDW )=42.882 E(CDIH)=31.163 E(NOE )=33.285 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1587.461 E(kin)=808.032 temperature=1007.733 | | Etotal =779.429 grad(E)=62.124 E(BOND)=236.129 E(ANGL)=356.264 | | E(IMPR)=72.079 E(VDW )=44.103 E(CDIH)=38.924 E(NOE )=31.930 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1632.302 E(kin)=797.893 temperature=995.088 | | Etotal =834.410 grad(E)=65.756 E(BOND)=280.821 E(ANGL)=337.445 | | E(IMPR)=100.577 E(VDW )=46.298 E(CDIH)=49.857 E(NOE )=19.412 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1619.405 E(kin)=767.275 temperature=956.903 | | Etotal =852.130 grad(E)=64.572 E(BOND)=265.709 E(ANGL)=371.909 | | E(IMPR)=105.685 E(VDW )=46.242 E(CDIH)=51.990 E(NOE )=10.595 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1598.404 E(kin)=867.410 temperature=1081.785 | | Etotal =730.995 grad(E)=55.804 E(BOND)=200.542 E(ANGL)=335.271 | | E(IMPR)=83.572 E(VDW )=38.467 E(CDIH)=54.827 E(NOE )=18.316 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1617.429 E(kin)=787.455 temperature=982.071 | | Etotal =829.973 grad(E)=65.281 E(BOND)=265.419 E(ANGL)=365.419 | | E(IMPR)=80.343 E(VDW )=31.403 E(CDIH)=61.584 E(NOE )=25.805 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1599.828 E(kin)=788.596 temperature=983.493 | | Etotal =811.232 grad(E)=63.338 E(BOND)=237.184 E(ANGL)=365.769 | | E(IMPR)=99.419 E(VDW )=26.012 E(CDIH)=61.056 E(NOE )=21.793 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1611.982 E(kin)=774.451 temperature=965.852 | | Etotal =837.531 grad(E)=63.628 E(BOND)=260.262 E(ANGL)=376.361 | | E(IMPR)=83.223 E(VDW )=23.161 E(CDIH)=64.569 E(NOE )=29.955 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1604.582 E(kin)=815.557 temperature=1017.117 | | Etotal =789.025 grad(E)=61.611 E(BOND)=227.558 E(ANGL)=371.511 | | E(IMPR)=75.665 E(VDW )=22.181 E(CDIH)=71.197 E(NOE )=20.914 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1595.043 E(kin)=807.988 temperature=1007.679 | | Etotal =787.054 grad(E)=61.592 E(BOND)=230.029 E(ANGL)=366.053 | | E(IMPR)=68.433 E(VDW )=20.457 E(CDIH)=72.835 E(NOE )=29.248 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1630.391 E(kin)=803.902 temperature=1002.582 | | Etotal =826.489 grad(E)=61.478 E(BOND)=258.187 E(ANGL)=365.525 | | E(IMPR)=78.228 E(VDW )=21.180 E(CDIH)=73.308 E(NOE )=30.060 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1647.225 E(kin)=782.930 temperature=976.426 | | Etotal =864.296 grad(E)=67.371 E(BOND)=286.182 E(ANGL)=382.833 | | E(IMPR)=77.124 E(VDW )=19.868 E(CDIH)=66.246 E(NOE )=32.043 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1624.607 E(kin)=798.987 temperature=996.453 | | Etotal =825.620 grad(E)=64.596 E(BOND)=293.942 E(ANGL)=360.607 | | E(IMPR)=71.516 E(VDW )=18.688 E(CDIH)=54.167 E(NOE )=26.700 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1577.598 E(kin)=844.214 temperature=1052.857 | | Etotal =733.384 grad(E)=60.571 E(BOND)=237.529 E(ANGL)=344.234 | | E(IMPR)=66.094 E(VDW )=18.170 E(CDIH)=49.888 E(NOE )=17.470 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1585.282 E(kin)=826.660 temperature=1030.965 | | Etotal =758.621 grad(E)=60.929 E(BOND)=239.986 E(ANGL)=324.839 | | E(IMPR)=93.840 E(VDW )=19.328 E(CDIH)=59.637 E(NOE )=20.991 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1603.061 E(kin)=817.790 temperature=1019.902 | | Etotal =785.271 grad(E)=60.361 E(BOND)=219.740 E(ANGL)=371.071 | | E(IMPR)=92.541 E(VDW )=21.758 E(CDIH)=50.949 E(NOE )=29.212 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1612.265 E(kin)=804.881 temperature=1003.803 | | Etotal =807.383 grad(E)=63.654 E(BOND)=232.200 E(ANGL)=381.441 | | E(IMPR)=97.075 E(VDW )=25.391 E(CDIH)=51.879 E(NOE )=19.398 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1623.935 E(kin)=760.767 temperature=948.786 | | Etotal =863.168 grad(E)=67.754 E(BOND)=286.872 E(ANGL)=409.165 | | E(IMPR)=70.425 E(VDW )=26.278 E(CDIH)=48.483 E(NOE )=21.946 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1621.767 E(kin)=811.020 temperature=1011.459 | | Etotal =810.747 grad(E)=63.783 E(BOND)=262.928 E(ANGL)=378.147 | | E(IMPR)=68.742 E(VDW )=26.996 E(CDIH)=45.687 E(NOE )=28.247 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1621.296 E(kin)=793.919 temperature=990.132 | | Etotal =827.377 grad(E)=65.872 E(BOND)=274.699 E(ANGL)=375.437 | | E(IMPR)=79.798 E(VDW )=25.178 E(CDIH)=49.901 E(NOE )=22.364 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1644.007 E(kin)=821.436 temperature=1024.449 | | Etotal =822.571 grad(E)=65.510 E(BOND)=251.605 E(ANGL)=407.819 | | E(IMPR)=63.249 E(VDW )=26.158 E(CDIH)=55.937 E(NOE )=17.802 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1636.839 E(kin)=781.570 temperature=974.731 | | Etotal =855.269 grad(E)=65.825 E(BOND)=279.977 E(ANGL)=383.382 | | E(IMPR)=75.623 E(VDW )=28.047 E(CDIH)=48.087 E(NOE )=40.154 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1648.385 E(kin)=801.969 temperature=1000.172 | | Etotal =846.416 grad(E)=67.846 E(BOND)=260.335 E(ANGL)=379.247 | | E(IMPR)=100.844 E(VDW )=28.761 E(CDIH)=39.658 E(NOE )=37.570 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1655.208 E(kin)=801.429 temperature=999.498 | | Etotal =853.779 grad(E)=68.344 E(BOND)=290.940 E(ANGL)=382.572 | | E(IMPR)=100.839 E(VDW )=28.229 E(CDIH)=34.688 E(NOE )=16.511 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1624.373 E(kin)=778.166 temperature=970.486 | | Etotal =846.207 grad(E)=67.769 E(BOND)=261.858 E(ANGL)=391.223 | | E(IMPR)=107.145 E(VDW )=24.572 E(CDIH)=39.617 E(NOE )=21.792 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1670.789 E(kin)=798.104 temperature=995.351 | | Etotal =872.685 grad(E)=65.413 E(BOND)=262.238 E(ANGL)=374.861 | | E(IMPR)=129.426 E(VDW )=22.544 E(CDIH)=51.089 E(NOE )=32.528 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1640.030 E(kin)=811.842 temperature=1012.485 | | Etotal =828.188 grad(E)=66.186 E(BOND)=267.696 E(ANGL)=368.589 | | E(IMPR)=116.151 E(VDW )=24.460 E(CDIH)=31.995 E(NOE )=19.296 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1611.472 E(kin)=785.194 temperature=979.250 | | Etotal =826.278 grad(E)=69.180 E(BOND)=264.311 E(ANGL)=394.673 | | E(IMPR)=94.900 E(VDW )=25.256 E(CDIH)=26.833 E(NOE )=20.305 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1625.180 E(kin)=835.170 temperature=1041.577 | | Etotal =790.010 grad(E)=63.715 E(BOND)=261.849 E(ANGL)=353.635 | | E(IMPR)=76.205 E(VDW )=28.331 E(CDIH)=35.385 E(NOE )=34.605 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1595.860 E(kin)=844.812 temperature=1053.603 | | Etotal =751.048 grad(E)=66.857 E(BOND)=258.316 E(ANGL)=322.456 | | E(IMPR)=73.640 E(VDW )=30.164 E(CDIH)=50.889 E(NOE )=15.584 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1617.178 E(kin)=809.658 temperature=1009.761 | | Etotal =807.520 grad(E)=65.655 E(BOND)=248.633 E(ANGL)=394.684 | | E(IMPR)=70.639 E(VDW )=29.316 E(CDIH)=45.744 E(NOE )=18.505 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1600.184 E(kin)=779.728 temperature=972.434 | | Etotal =820.456 grad(E)=66.207 E(BOND)=265.135 E(ANGL)=373.126 | | E(IMPR)=82.318 E(VDW )=28.172 E(CDIH)=41.080 E(NOE )=30.624 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1590.822 E(kin)=796.455 temperature=993.295 | | Etotal =794.367 grad(E)=65.191 E(BOND)=256.430 E(ANGL)=372.959 | | E(IMPR)=66.349 E(VDW )=26.430 E(CDIH)=39.373 E(NOE )=32.826 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1557.460 E(kin)=838.988 temperature=1046.339 | | Etotal =718.473 grad(E)=60.842 E(BOND)=225.795 E(ANGL)=343.684 | | E(IMPR)=67.734 E(VDW )=22.985 E(CDIH)=31.760 E(NOE )=26.515 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1563.791 E(kin)=757.100 temperature=944.213 | | Etotal =806.691 grad(E)=66.764 E(BOND)=268.224 E(ANGL)=385.778 | | E(IMPR)=72.246 E(VDW )=24.040 E(CDIH)=31.176 E(NOE )=25.228 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1580.213 E(kin)=792.080 temperature=987.838 | | Etotal =788.133 grad(E)=66.980 E(BOND)=256.800 E(ANGL)=371.126 | | E(IMPR)=85.459 E(VDW )=25.012 E(CDIH)=35.803 E(NOE )=13.934 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1582.239 E(kin)=812.504 temperature=1013.310 | | Etotal =769.736 grad(E)=64.841 E(BOND)=241.298 E(ANGL)=365.516 | | E(IMPR)=87.520 E(VDW )=23.770 E(CDIH)=34.847 E(NOE )=16.786 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1583.436 E(kin)=849.645 temperature=1059.631 | | Etotal =733.791 grad(E)=63.052 E(BOND)=226.092 E(ANGL)=387.714 | | E(IMPR)=59.476 E(VDW )=22.747 E(CDIH)=27.978 E(NOE )=9.784 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1547.551 E(kin)=817.827 temperature=1019.948 | | Etotal =729.725 grad(E)=64.029 E(BOND)=246.093 E(ANGL)=359.167 | | E(IMPR)=59.819 E(VDW )=21.218 E(CDIH)=24.063 E(NOE )=19.363 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1551.052 E(kin)=800.954 temperature=998.906 | | Etotal =750.098 grad(E)=67.466 E(BOND)=269.907 E(ANGL)=354.274 | | E(IMPR)=78.504 E(VDW )=18.632 E(CDIH)=16.240 E(NOE )=12.541 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1539.089 E(kin)=777.305 temperature=969.412 | | Etotal =761.784 grad(E)=66.464 E(BOND)=251.722 E(ANGL)=400.892 | | E(IMPR)=47.586 E(VDW )=17.312 E(CDIH)=16.131 E(NOE )=28.141 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1560.476 E(kin)=820.097 temperature=1022.780 | | Etotal =740.379 grad(E)=66.735 E(BOND)=287.920 E(ANGL)=328.610 | | E(IMPR)=69.553 E(VDW )=16.832 E(CDIH)=19.988 E(NOE )=17.475 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1566.554 E(kin)=800.683 temperature=998.568 | | Etotal =765.871 grad(E)=64.893 E(BOND)=260.647 E(ANGL)=367.435 | | E(IMPR)=74.197 E(VDW )=18.752 E(CDIH)=33.830 E(NOE )=11.009 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1572.537 E(kin)=791.855 temperature=987.558 | | Etotal =780.681 grad(E)=66.063 E(BOND)=262.776 E(ANGL)=385.763 | | E(IMPR)=63.819 E(VDW )=19.333 E(CDIH)=28.068 E(NOE )=20.923 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1567.720 E(kin)=785.338 temperature=979.430 | | Etotal =782.382 grad(E)=68.506 E(BOND)=268.214 E(ANGL)=391.250 | | E(IMPR)=60.967 E(VDW )=19.999 E(CDIH)=22.992 E(NOE )=18.960 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1559.215 E(kin)=768.723 temperature=958.709 | | Etotal =790.492 grad(E)=67.022 E(BOND)=273.663 E(ANGL)=371.670 | | E(IMPR)=78.705 E(VDW )=20.808 E(CDIH)=22.737 E(NOE )=22.909 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1575.742 E(kin)=803.235 temperature=1001.750 | | Etotal =772.507 grad(E)=65.323 E(BOND)=262.557 E(ANGL)=371.121 | | E(IMPR)=75.374 E(VDW )=20.147 E(CDIH)=21.087 E(NOE )=22.222 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1587.891 E(kin)=795.713 temperature=992.369 | | Etotal =792.178 grad(E)=68.714 E(BOND)=301.330 E(ANGL)=362.387 | | E(IMPR)=72.956 E(VDW )=19.465 E(CDIH)=19.928 E(NOE )=16.111 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1531.230 E(kin)=766.060 temperature=955.387 | | Etotal =765.170 grad(E)=66.282 E(BOND)=273.783 E(ANGL)=343.228 | | E(IMPR)=91.136 E(VDW )=17.070 E(CDIH)=24.422 E(NOE )=15.532 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1544.861 E(kin)=791.482 temperature=987.092 | | Etotal =753.379 grad(E)=64.845 E(BOND)=274.940 E(ANGL)=332.187 | | E(IMPR)=82.656 E(VDW )=18.405 E(CDIH)=24.075 E(NOE )=21.117 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1557.022 E(kin)=823.448 temperature=1026.959 | | Etotal =733.574 grad(E)=64.284 E(BOND)=218.697 E(ANGL)=384.218 | | E(IMPR)=70.234 E(VDW )=19.594 E(CDIH)=26.539 E(NOE )=14.291 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1565.261 E(kin)=794.441 temperature=990.783 | | Etotal =770.821 grad(E)=69.072 E(BOND)=269.153 E(ANGL)=362.415 | | E(IMPR)=79.745 E(VDW )=22.043 E(CDIH)=28.909 E(NOE )=8.554 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1564.904 E(kin)=807.414 temperature=1006.962 | | Etotal =757.490 grad(E)=66.012 E(BOND)=245.113 E(ANGL)=336.001 | | E(IMPR)=103.245 E(VDW )=23.121 E(CDIH)=31.899 E(NOE )=18.112 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1561.376 E(kin)=777.443 temperature=969.584 | | Etotal =783.934 grad(E)=65.490 E(BOND)=244.286 E(ANGL)=397.904 | | E(IMPR)=85.778 E(VDW )=25.645 E(CDIH)=21.088 E(NOE )=9.232 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1566.049 E(kin)=833.766 temperature=1039.827 | | Etotal =732.283 grad(E)=64.568 E(BOND)=266.868 E(ANGL)=318.611 | | E(IMPR)=92.755 E(VDW )=26.723 E(CDIH)=12.317 E(NOE )=15.009 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1545.775 E(kin)=788.929 temperature=983.908 | | Etotal =756.846 grad(E)=64.089 E(BOND)=278.115 E(ANGL)=341.306 | | E(IMPR)=79.578 E(VDW )=27.190 E(CDIH)=19.840 E(NOE )=10.817 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1548.760 E(kin)=765.875 temperature=955.157 | | Etotal =782.885 grad(E)=67.535 E(BOND)=274.229 E(ANGL)=369.470 | | E(IMPR)=77.842 E(VDW )=28.821 E(CDIH)=19.998 E(NOE )=12.525 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1573.806 E(kin)=800.465 temperature=998.295 | | Etotal =773.341 grad(E)=66.393 E(BOND)=258.197 E(ANGL)=357.987 | | E(IMPR)=83.245 E(VDW )=30.311 E(CDIH)=21.523 E(NOE )=22.077 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1593.316 E(kin)=835.601 temperature=1042.116 | | Etotal =757.715 grad(E)=64.645 E(BOND)=270.406 E(ANGL)=309.675 | | E(IMPR)=96.327 E(VDW )=32.812 E(CDIH)=21.944 E(NOE )=26.552 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1565.098 E(kin)=801.192 temperature=999.202 | | Etotal =763.906 grad(E)=64.953 E(BOND)=233.949 E(ANGL)=382.648 | | E(IMPR)=71.514 E(VDW )=32.197 E(CDIH)=22.896 E(NOE )=20.703 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1591.020 E(kin)=773.481 temperature=964.643 | | Etotal =817.539 grad(E)=69.945 E(BOND)=309.259 E(ANGL)=368.396 | | E(IMPR)=67.473 E(VDW )=31.600 E(CDIH)=26.320 E(NOE )=14.492 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1569.342 E(kin)=790.733 temperature=986.159 | | Etotal =778.608 grad(E)=64.437 E(BOND)=267.750 E(ANGL)=344.057 | | E(IMPR)=101.349 E(VDW )=31.333 E(CDIH)=20.570 E(NOE )=13.550 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1576.255 E(kin)=799.934 temperature=997.634 | | Etotal =776.320 grad(E)=65.166 E(BOND)=263.249 E(ANGL)=349.267 | | E(IMPR)=96.873 E(VDW )=28.798 E(CDIH)=18.944 E(NOE )=19.188 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1577.219 E(kin)=812.429 temperature=1013.217 | | Etotal =764.790 grad(E)=67.238 E(BOND)=267.883 E(ANGL)=331.402 | | E(IMPR)=95.373 E(VDW )=27.309 E(CDIH)=31.684 E(NOE )=11.139 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1571.552 E(kin)=802.184 temperature=1000.440 | | Etotal =769.368 grad(E)=66.678 E(BOND)=272.429 E(ANGL)=339.653 | | E(IMPR)=91.168 E(VDW )=23.996 E(CDIH)=31.415 E(NOE )=10.708 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1569.616 E(kin)=782.116 temperature=975.412 | | Etotal =787.500 grad(E)=65.629 E(BOND)=280.875 E(ANGL)=354.626 | | E(IMPR)=90.825 E(VDW )=21.069 E(CDIH)=27.620 E(NOE )=12.485 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1563.422 E(kin)=820.636 temperature=1023.451 | | Etotal =742.786 grad(E)=64.136 E(BOND)=249.718 E(ANGL)=339.668 | | E(IMPR)=79.525 E(VDW )=19.323 E(CDIH)=36.317 E(NOE )=18.236 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1576.297 E(kin)=795.318 temperature=991.877 | | Etotal =780.979 grad(E)=64.884 E(BOND)=257.019 E(ANGL)=378.194 | | E(IMPR)=79.492 E(VDW )=19.005 E(CDIH)=31.627 E(NOE )=15.641 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1558.232 E(kin)=846.297 temperature=1055.455 | | Etotal =711.935 grad(E)=61.640 E(BOND)=227.978 E(ANGL)=348.559 | | E(IMPR)=71.382 E(VDW )=18.208 E(CDIH)=26.537 E(NOE )=19.270 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1601.637 E(kin)=803.996 temperature=1002.699 | | Etotal =797.641 grad(E)=66.764 E(BOND)=272.283 E(ANGL)=371.853 | | E(IMPR)=70.438 E(VDW )=17.459 E(CDIH)=29.318 E(NOE )=36.290 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1606.395 E(kin)=778.822 temperature=971.304 | | Etotal =827.572 grad(E)=67.912 E(BOND)=283.802 E(ANGL)=382.977 | | E(IMPR)=91.464 E(VDW )=18.501 E(CDIH)=27.842 E(NOE )=22.987 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1580.348 E(kin)=804.591 temperature=1003.442 | | Etotal =775.757 grad(E)=67.763 E(BOND)=296.758 E(ANGL)=332.642 | | E(IMPR)=70.986 E(VDW )=19.686 E(CDIH)=30.865 E(NOE )=24.819 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1600.838 E(kin)=768.395 temperature=958.300 | | Etotal =832.443 grad(E)=70.511 E(BOND)=260.313 E(ANGL)=404.656 | | E(IMPR)=90.338 E(VDW )=23.006 E(CDIH)=39.006 E(NOE )=15.124 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1588.870 E(kin)=770.144 temperature=960.481 | | Etotal =818.726 grad(E)=68.355 E(BOND)=283.800 E(ANGL)=393.213 | | E(IMPR)=67.420 E(VDW )=26.173 E(CDIH)=36.826 E(NOE )=11.293 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1567.874 E(kin)=824.236 temperature=1027.942 | | Etotal =743.638 grad(E)=66.627 E(BOND)=240.154 E(ANGL)=366.368 | | E(IMPR)=67.959 E(VDW )=26.552 E(CDIH)=30.681 E(NOE )=11.923 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1577.269 E(kin)=809.649 temperature=1009.750 | | Etotal =767.620 grad(E)=66.276 E(BOND)=272.005 E(ANGL)=357.374 | | E(IMPR)=72.649 E(VDW )=26.944 E(CDIH)=24.871 E(NOE )=13.777 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1578.716 E(kin)=816.892 temperature=1018.782 | | Etotal =761.824 grad(E)=64.485 E(BOND)=241.783 E(ANGL)=383.990 | | E(IMPR)=74.691 E(VDW )=28.166 E(CDIH)=18.580 E(NOE )=14.613 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1567.779 E(kin)=795.286 temperature=991.837 | | Etotal =772.493 grad(E)=67.753 E(BOND)=267.118 E(ANGL)=368.479 | | E(IMPR)=83.448 E(VDW )=26.800 E(CDIH)=18.207 E(NOE )=8.441 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1585.793 E(kin)=774.913 temperature=966.428 | | Etotal =810.880 grad(E)=69.438 E(BOND)=271.760 E(ANGL)=405.256 | | E(IMPR)=76.461 E(VDW )=24.295 E(CDIH)=20.426 E(NOE )=12.683 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1570.877 E(kin)=850.936 temperature=1061.241 | | Etotal =719.941 grad(E)=63.597 E(BOND)=262.782 E(ANGL)=337.841 | | E(IMPR)=67.402 E(VDW )=22.898 E(CDIH)=15.955 E(NOE )=13.063 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1530.477 E(kin)=797.635 temperature=994.766 | | Etotal =732.842 grad(E)=67.693 E(BOND)=276.057 E(ANGL)=348.023 | | E(IMPR)=63.349 E(VDW )=20.382 E(CDIH)=17.355 E(NOE )=7.675 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1574.852 E(kin)=814.828 temperature=1016.208 | | Etotal =760.025 grad(E)=69.702 E(BOND)=287.545 E(ANGL)=321.728 | | E(IMPR)=93.026 E(VDW )=16.802 E(CDIH)=24.258 E(NOE )=16.665 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1569.676 E(kin)=811.325 temperature=1011.840 | | Etotal =758.351 grad(E)=64.519 E(BOND)=246.153 E(ANGL)=374.380 | | E(IMPR)=73.056 E(VDW )=15.334 E(CDIH)=35.273 E(NOE )=14.155 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1547.288 E(kin)=819.590 temperature=1022.148 | | Etotal =727.698 grad(E)=64.392 E(BOND)=274.767 E(ANGL)=326.065 | | E(IMPR)=78.086 E(VDW )=13.032 E(CDIH)=26.938 E(NOE )=8.811 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1558.315 E(kin)=793.834 temperature=990.026 | | Etotal =764.481 grad(E)=70.301 E(BOND)=307.559 E(ANGL)=349.826 | | E(IMPR)=60.583 E(VDW )=13.055 E(CDIH)=20.592 E(NOE )=12.866 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1585.029 E(kin)=843.372 temperature=1051.807 | | Etotal =741.657 grad(E)=64.761 E(BOND)=243.484 E(ANGL)=366.206 | | E(IMPR)=69.820 E(VDW )=14.033 E(CDIH)=23.198 E(NOE )=24.916 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1600.030 E(kin)=788.708 temperature=983.633 | | Etotal =811.321 grad(E)=67.604 E(BOND)=265.794 E(ANGL)=400.419 | | E(IMPR)=84.364 E(VDW )=14.403 E(CDIH)=28.759 E(NOE )=17.583 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1595.704 E(kin)=822.172 temperature=1025.367 | | Etotal =773.532 grad(E)=69.543 E(BOND)=295.466 E(ANGL)=353.256 | | E(IMPR)=57.338 E(VDW )=16.814 E(CDIH)=36.733 E(NOE )=13.926 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1614.410 E(kin)=813.717 temperature=1014.823 | | Etotal =800.693 grad(E)=69.767 E(BOND)=276.059 E(ANGL)=365.875 | | E(IMPR)=80.788 E(VDW )=18.201 E(CDIH)=39.047 E(NOE )=20.723 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1624.412 E(kin)=830.701 temperature=1036.004 | | Etotal =793.711 grad(E)=68.720 E(BOND)=294.118 E(ANGL)=337.088 | | E(IMPR)=81.900 E(VDW )=20.266 E(CDIH)=42.471 E(NOE )=17.869 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1605.437 E(kin)=831.092 temperature=1036.493 | | Etotal =774.345 grad(E)=68.468 E(BOND)=295.824 E(ANGL)=331.281 | | E(IMPR)=64.723 E(VDW )=22.326 E(CDIH)=34.088 E(NOE )=26.103 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1604.356 E(kin)=816.064 temperature=1017.750 | | Etotal =788.291 grad(E)=67.716 E(BOND)=286.003 E(ANGL)=350.957 | | E(IMPR)=72.793 E(VDW )=23.160 E(CDIH)=33.369 E(NOE )=22.010 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1619.781 E(kin)=759.075 temperature=946.677 | | Etotal =860.706 grad(E)=73.160 E(BOND)=319.487 E(ANGL)=382.990 | | E(IMPR)=68.576 E(VDW )=24.402 E(CDIH)=36.776 E(NOE )=28.475 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1613.375 E(kin)=795.530 temperature=992.141 | | Etotal =817.845 grad(E)=69.967 E(BOND)=300.361 E(ANGL)=378.813 | | E(IMPR)=66.577 E(VDW )=23.904 E(CDIH)=32.752 E(NOE )=15.439 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1586.051 E(kin)=818.633 temperature=1020.954 | | Etotal =767.418 grad(E)=69.480 E(BOND)=269.361 E(ANGL)=352.264 | | E(IMPR)=78.000 E(VDW )=22.598 E(CDIH)=25.159 E(NOE )=20.035 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1594.590 E(kin)=790.979 temperature=986.466 | | Etotal =803.610 grad(E)=67.855 E(BOND)=284.012 E(ANGL)=351.594 | | E(IMPR)=87.833 E(VDW )=22.591 E(CDIH)=27.026 E(NOE )=30.554 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1595.052 E(kin)=810.184 temperature=1010.417 | | Etotal =784.868 grad(E)=71.519 E(BOND)=292.552 E(ANGL)=339.732 | | E(IMPR)=77.483 E(VDW )=21.838 E(CDIH)=31.987 E(NOE )=21.277 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1566.040 E(kin)=829.449 temperature=1034.443 | | Etotal =736.590 grad(E)=68.739 E(BOND)=286.773 E(ANGL)=322.110 | | E(IMPR)=64.633 E(VDW )=21.829 E(CDIH)=18.972 E(NOE )=22.273 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1559.073 E(kin)=802.560 temperature=1000.908 | | Etotal =756.513 grad(E)=67.360 E(BOND)=267.670 E(ANGL)=356.165 | | E(IMPR)=73.141 E(VDW )=22.446 E(CDIH)=21.475 E(NOE )=15.615 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1598.216 E(kin)=786.342 temperature=980.682 | | Etotal =811.874 grad(E)=70.361 E(BOND)=318.845 E(ANGL)=362.090 | | E(IMPR)=62.420 E(VDW )=22.319 E(CDIH)=23.714 E(NOE )=22.486 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1591.601 E(kin)=798.143 temperature=995.400 | | Etotal =793.457 grad(E)=67.001 E(BOND)=285.019 E(ANGL)=371.340 | | E(IMPR)=72.098 E(VDW )=23.893 E(CDIH)=26.584 E(NOE )=14.523 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1559.904 E(kin)=811.317 temperature=1011.830 | | Etotal =748.587 grad(E)=65.944 E(BOND)=248.767 E(ANGL)=368.330 | | E(IMPR)=71.295 E(VDW )=21.531 E(CDIH)=21.643 E(NOE )=17.021 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1572.009 E(kin)=813.564 temperature=1014.632 | | Etotal =758.444 grad(E)=67.692 E(BOND)=269.021 E(ANGL)=351.794 | | E(IMPR)=78.171 E(VDW )=20.668 E(CDIH)=19.604 E(NOE )=19.185 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1579.406 E(kin)=803.663 temperature=1002.284 | | Etotal =775.744 grad(E)=65.932 E(BOND)=249.137 E(ANGL)=390.813 | | E(IMPR)=69.477 E(VDW )=18.640 E(CDIH)=31.651 E(NOE )=16.025 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1590.061 E(kin)=785.179 temperature=979.232 | | Etotal =804.882 grad(E)=69.516 E(BOND)=289.088 E(ANGL)=360.218 | | E(IMPR)=77.120 E(VDW )=20.246 E(CDIH)=37.177 E(NOE )=21.034 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1568.080 E(kin)=827.878 temperature=1032.483 | | Etotal =740.202 grad(E)=64.613 E(BOND)=232.958 E(ANGL)=359.792 | | E(IMPR)=80.414 E(VDW )=22.649 E(CDIH)=33.301 E(NOE )=11.088 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1578.141 E(kin)=790.356 temperature=985.689 | | Etotal =787.785 grad(E)=67.527 E(BOND)=254.796 E(ANGL)=364.756 | | E(IMPR)=93.905 E(VDW )=26.056 E(CDIH)=29.301 E(NOE )=18.970 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1571.004 E(kin)=796.114 temperature=992.869 | | Etotal =774.891 grad(E)=66.854 E(BOND)=284.386 E(ANGL)=343.440 | | E(IMPR)=80.072 E(VDW )=26.842 E(CDIH)=17.548 E(NOE )=22.604 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1595.429 E(kin)=829.638 temperature=1034.679 | | Etotal =765.790 grad(E)=67.873 E(BOND)=256.206 E(ANGL)=361.621 | | E(IMPR)=88.835 E(VDW )=26.687 E(CDIH)=23.199 E(NOE )=9.243 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1579.152 E(kin)=817.064 temperature=1018.997 | | Etotal =762.088 grad(E)=66.261 E(BOND)=259.059 E(ANGL)=339.271 | | E(IMPR)=96.902 E(VDW )=26.635 E(CDIH)=27.531 E(NOE )=12.689 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1596.639 E(kin)=823.292 temperature=1026.765 | | Etotal =773.347 grad(E)=66.933 E(BOND)=269.072 E(ANGL)=360.484 | | E(IMPR)=74.431 E(VDW )=27.475 E(CDIH)=25.388 E(NOE )=16.497 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1612.530 E(kin)=855.650 temperature=1067.120 | | Etotal =756.880 grad(E)=64.720 E(BOND)=263.801 E(ANGL)=347.687 | | E(IMPR)=80.554 E(VDW )=27.548 E(CDIH)=22.453 E(NOE )=14.835 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1587.248 E(kin)=785.839 temperature=980.055 | | Etotal =801.410 grad(E)=68.943 E(BOND)=266.344 E(ANGL)=370.632 | | E(IMPR)=83.748 E(VDW )=26.265 E(CDIH)=21.766 E(NOE )=32.653 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1611.770 E(kin)=828.899 temperature=1033.757 | | Etotal =782.871 grad(E)=69.823 E(BOND)=293.664 E(ANGL)=348.471 | | E(IMPR)=70.541 E(VDW )=26.175 E(CDIH)=21.697 E(NOE )=22.323 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1604.148 E(kin)=753.939 temperature=940.270 | | Etotal =850.210 grad(E)=70.087 E(BOND)=292.839 E(ANGL)=394.075 | | E(IMPR)=92.732 E(VDW )=25.351 E(CDIH)=21.451 E(NOE )=23.762 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1616.784 E(kin)=778.848 temperature=971.337 | | Etotal =837.936 grad(E)=70.661 E(BOND)=316.021 E(ANGL)=372.279 | | E(IMPR)=86.151 E(VDW )=27.148 E(CDIH)=20.916 E(NOE )=15.421 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1598.719 E(kin)=777.803 temperature=970.033 | | Etotal =820.916 grad(E)=70.443 E(BOND)=298.797 E(ANGL)=352.562 | | E(IMPR)=95.903 E(VDW )=26.319 E(CDIH)=27.327 E(NOE )=20.007 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1611.801 E(kin)=795.663 temperature=992.306 | | Etotal =816.138 grad(E)=70.476 E(BOND)=291.684 E(ANGL)=372.943 | | E(IMPR)=69.279 E(VDW )=26.171 E(CDIH)=33.582 E(NOE )=22.479 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1601.077 E(kin)=826.007 temperature=1030.150 | | Etotal =775.071 grad(E)=67.579 E(BOND)=273.724 E(ANGL)=355.185 | | E(IMPR)=75.018 E(VDW )=28.354 E(CDIH)=30.084 E(NOE )=12.707 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1602.355 E(kin)=804.087 temperature=1002.813 | | Etotal =798.268 grad(E)=67.679 E(BOND)=274.214 E(ANGL)=366.654 | | E(IMPR)=79.073 E(VDW )=30.156 E(CDIH)=35.363 E(NOE )=12.808 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1584.250 E(kin)=836.131 temperature=1042.777 | | Etotal =748.118 grad(E)=64.395 E(BOND)=252.475 E(ANGL)=364.020 | | E(IMPR)=63.911 E(VDW )=32.290 E(CDIH)=24.060 E(NOE )=11.362 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1606.904 E(kin)=821.859 temperature=1024.977 | | Etotal =785.045 grad(E)=67.758 E(BOND)=269.672 E(ANGL)=351.469 | | E(IMPR)=85.349 E(VDW )=30.754 E(CDIH)=29.290 E(NOE )=18.510 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1575.379 E(kin)=823.966 temperature=1027.605 | | Etotal =751.413 grad(E)=65.703 E(BOND)=274.166 E(ANGL)=319.945 | | E(IMPR)=76.523 E(VDW )=28.299 E(CDIH)=23.997 E(NOE )=28.483 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1599.246 E(kin)=779.657 temperature=972.345 | | Etotal =819.589 grad(E)=68.414 E(BOND)=273.911 E(ANGL)=400.662 | | E(IMPR)=71.942 E(VDW )=27.767 E(CDIH)=17.253 E(NOE )=28.055 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1585.781 E(kin)=787.657 temperature=982.322 | | Etotal =798.124 grad(E)=67.167 E(BOND)=278.056 E(ANGL)=377.882 | | E(IMPR)=79.564 E(VDW )=26.304 E(CDIH)=17.332 E(NOE )=18.985 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1608.932 E(kin)=802.622 temperature=1000.986 | | Etotal =806.309 grad(E)=69.882 E(BOND)=296.347 E(ANGL)=371.159 | | E(IMPR)=66.320 E(VDW )=24.653 E(CDIH)=26.494 E(NOE )=21.337 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1594.637 E(kin)=793.994 temperature=990.225 | | Etotal =800.643 grad(E)=65.805 E(BOND)=261.488 E(ANGL)=375.691 | | E(IMPR)=86.147 E(VDW )=23.539 E(CDIH)=24.292 E(NOE )=29.486 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1641.628 E(kin)=772.827 temperature=963.828 | | Etotal =868.800 grad(E)=68.429 E(BOND)=288.855 E(ANGL)=396.341 | | E(IMPR)=104.945 E(VDW )=21.441 E(CDIH)=15.496 E(NOE )=41.722 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1632.936 E(kin)=839.009 temperature=1046.366 | | Etotal =793.926 grad(E)=68.298 E(BOND)=274.917 E(ANGL)=374.283 | | E(IMPR)=79.407 E(VDW )=22.938 E(CDIH)=15.347 E(NOE )=27.033 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1622.039 E(kin)=804.145 temperature=1002.886 | | Etotal =817.894 grad(E)=69.150 E(BOND)=303.334 E(ANGL)=346.560 | | E(IMPR)=91.561 E(VDW )=20.580 E(CDIH)=21.229 E(NOE )=34.630 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1590.652 E(kin)=796.301 temperature=993.102 | | Etotal =794.351 grad(E)=70.776 E(BOND)=291.138 E(ANGL)=377.256 | | E(IMPR)=61.707 E(VDW )=19.056 E(CDIH)=18.176 E(NOE )=27.017 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1562.672 E(kin)=785.819 temperature=980.030 | | Etotal =776.853 grad(E)=66.380 E(BOND)=253.275 E(ANGL)=390.265 | | E(IMPR)=81.044 E(VDW )=18.845 E(CDIH)=10.585 E(NOE )=22.840 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1562.923 E(kin)=796.347 temperature=993.160 | | Etotal =766.576 grad(E)=67.482 E(BOND)=274.958 E(ANGL)=358.011 | | E(IMPR)=67.630 E(VDW )=21.040 E(CDIH)=12.295 E(NOE )=32.644 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1588.049 E(kin)=779.769 temperature=972.485 | | Etotal =808.280 grad(E)=72.145 E(BOND)=277.767 E(ANGL)=383.337 | | E(IMPR)=86.356 E(VDW )=22.123 E(CDIH)=16.035 E(NOE )=22.661 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1583.874 E(kin)=766.202 temperature=955.564 | | Etotal =817.672 grad(E)=70.330 E(BOND)=303.033 E(ANGL)=374.369 | | E(IMPR)=85.194 E(VDW )=24.165 E(CDIH)=15.451 E(NOE )=15.460 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1592.416 E(kin)=775.880 temperature=967.634 | | Etotal =816.536 grad(E)=68.502 E(BOND)=285.225 E(ANGL)=357.917 | | E(IMPR)=101.099 E(VDW )=25.047 E(CDIH)=16.912 E(NOE )=30.336 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1577.717 E(kin)=792.572 temperature=988.452 | | Etotal =785.145 grad(E)=69.129 E(BOND)=291.038 E(ANGL)=339.301 | | E(IMPR)=68.432 E(VDW )=24.381 E(CDIH)=21.300 E(NOE )=40.693 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1629.724 E(kin)=811.771 temperature=1012.396 | | Etotal =817.953 grad(E)=69.161 E(BOND)=291.020 E(ANGL)=366.306 | | E(IMPR)=92.596 E(VDW )=24.355 E(CDIH)=18.518 E(NOE )=25.157 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1591.108 E(kin)=821.360 temperature=1024.355 | | Etotal =769.748 grad(E)=64.881 E(BOND)=269.084 E(ANGL)=335.744 | | E(IMPR)=101.019 E(VDW )=25.652 E(CDIH)=19.460 E(NOE )=18.788 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1604.733 E(kin)=795.579 temperature=992.202 | | Etotal =809.154 grad(E)=67.373 E(BOND)=283.838 E(ANGL)=373.408 | | E(IMPR)=92.657 E(VDW )=25.432 E(CDIH)=22.089 E(NOE )=11.730 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1604.315 E(kin)=781.388 temperature=974.504 | | Etotal =822.927 grad(E)=68.755 E(BOND)=303.203 E(ANGL)=362.456 | | E(IMPR)=91.700 E(VDW )=25.238 E(CDIH)=24.337 E(NOE )=15.993 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1589.679 E(kin)=841.063 temperature=1048.927 | | Etotal =748.616 grad(E)=65.641 E(BOND)=270.171 E(ANGL)=339.702 | | E(IMPR)=71.259 E(VDW )=23.303 E(CDIH)=23.974 E(NOE )=20.207 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1591.831 E(kin)=785.098 temperature=979.131 | | Etotal =806.733 grad(E)=69.754 E(BOND)=281.182 E(ANGL)=387.207 | | E(IMPR)=82.205 E(VDW )=23.261 E(CDIH)=14.953 E(NOE )=17.926 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1572.746 E(kin)=788.988 temperature=983.982 | | Etotal =783.758 grad(E)=66.171 E(BOND)=281.331 E(ANGL)=357.278 | | E(IMPR)=72.433 E(VDW )=24.210 E(CDIH)=22.063 E(NOE )=26.443 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1616.186 E(kin)=771.128 temperature=961.709 | | Etotal =845.058 grad(E)=68.761 E(BOND)=253.537 E(ANGL)=459.058 | | E(IMPR)=75.365 E(VDW )=23.264 E(CDIH)=18.349 E(NOE )=15.486 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1607.980 E(kin)=784.297 temperature=978.132 | | Etotal =823.683 grad(E)=69.589 E(BOND)=280.997 E(ANGL)=377.583 | | E(IMPR)=96.825 E(VDW )=24.956 E(CDIH)=21.634 E(NOE )=21.689 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1595.981 E(kin)=741.996 temperature=925.377 | | Etotal =853.985 grad(E)=69.030 E(BOND)=291.887 E(ANGL)=391.261 | | E(IMPR)=106.971 E(VDW )=25.040 E(CDIH)=21.390 E(NOE )=17.436 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1589.338 E(kin)=774.046 temperature=965.347 | | Etotal =815.292 grad(E)=69.933 E(BOND)=314.671 E(ANGL)=354.678 | | E(IMPR)=76.045 E(VDW )=24.089 E(CDIH)=23.921 E(NOE )=21.888 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1618.227 E(kin)=792.882 temperature=988.838 | | Etotal =825.346 grad(E)=66.341 E(BOND)=240.511 E(ANGL)=419.301 | | E(IMPR)=97.070 E(VDW )=23.460 E(CDIH)=24.478 E(NOE )=20.526 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1592.710 E(kin)=783.511 temperature=977.152 | | Etotal =809.199 grad(E)=70.943 E(BOND)=283.440 E(ANGL)=395.712 | | E(IMPR)=78.043 E(VDW )=22.509 E(CDIH)=14.838 E(NOE )=14.657 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1592.472 E(kin)=795.153 temperature=991.671 | | Etotal =797.319 grad(E)=64.686 E(BOND)=306.979 E(ANGL)=352.820 | | E(IMPR)=76.300 E(VDW )=22.124 E(CDIH)=18.204 E(NOE )=20.891 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1602.268 E(kin)=788.050 temperature=982.812 | | Etotal =814.218 grad(E)=70.295 E(BOND)=301.772 E(ANGL)=364.725 | | E(IMPR)=77.585 E(VDW )=20.517 E(CDIH)=24.179 E(NOE )=25.440 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1631.291 E(kin)=818.938 temperature=1021.335 | | Etotal =812.353 grad(E)=69.043 E(BOND)=294.901 E(ANGL)=359.957 | | E(IMPR)=92.931 E(VDW )=19.160 E(CDIH)=29.719 E(NOE )=15.686 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1591.717 E(kin)=813.331 temperature=1014.342 | | Etotal =778.386 grad(E)=66.394 E(BOND)=258.512 E(ANGL)=388.674 | | E(IMPR)=73.158 E(VDW )=18.722 E(CDIH)=19.836 E(NOE )=19.482 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1603.032 E(kin)=802.100 temperature=1000.335 | | Etotal =800.932 grad(E)=66.984 E(BOND)=296.479 E(ANGL)=374.569 | | E(IMPR)=63.144 E(VDW )=17.248 E(CDIH)=22.326 E(NOE )=27.167 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1605.220 E(kin)=803.368 temperature=1001.916 | | Etotal =801.852 grad(E)=69.651 E(BOND)=275.650 E(ANGL)=389.043 | | E(IMPR)=70.429 E(VDW )=17.465 E(CDIH)=22.360 E(NOE )=26.904 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1619.627 E(kin)=795.916 temperature=992.622 | | Etotal =823.711 grad(E)=66.691 E(BOND)=269.476 E(ANGL)=422.567 | | E(IMPR)=71.633 E(VDW )=18.596 E(CDIH)=25.369 E(NOE )=16.071 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1613.332 E(kin)=792.914 temperature=988.879 | | Etotal =820.418 grad(E)=67.104 E(BOND)=290.123 E(ANGL)=395.512 | | E(IMPR)=78.621 E(VDW )=20.433 E(CDIH)=19.564 E(NOE )=16.165 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1615.150 E(kin)=823.732 temperature=1027.313 | | Etotal =791.418 grad(E)=68.323 E(BOND)=280.365 E(ANGL)=392.285 | | E(IMPR)=61.349 E(VDW )=21.832 E(CDIH)=20.466 E(NOE )=15.122 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1608.707 E(kin)=787.919 temperature=982.648 | | Etotal =820.788 grad(E)=70.204 E(BOND)=296.010 E(ANGL)=398.880 | | E(IMPR)=75.078 E(VDW )=20.925 E(CDIH)=18.855 E(NOE )=11.040 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1607.380 E(kin)=802.669 temperature=1001.044 | | Etotal =804.712 grad(E)=65.006 E(BOND)=294.317 E(ANGL)=387.169 | | E(IMPR)=70.652 E(VDW )=21.340 E(CDIH)=15.112 E(NOE )=16.122 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1613.043 E(kin)=841.006 temperature=1048.856 | | Etotal =772.037 grad(E)=64.767 E(BOND)=239.057 E(ANGL)=383.262 | | E(IMPR)=77.789 E(VDW )=22.357 E(CDIH)=20.426 E(NOE )=29.145 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1604.390 E(kin)=745.507 temperature=929.755 | | Etotal =858.883 grad(E)=65.186 E(BOND)=256.840 E(ANGL)=456.433 | | E(IMPR)=70.262 E(VDW )=21.957 E(CDIH)=33.292 E(NOE )=20.100 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1620.320 E(kin)=776.243 temperature=968.088 | | Etotal =844.076 grad(E)=65.984 E(BOND)=282.712 E(ANGL)=432.337 | | E(IMPR)=68.102 E(VDW )=21.146 E(CDIH)=21.279 E(NOE )=18.500 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1601.797 E(kin)=833.201 temperature=1039.123 | | Etotal =768.595 grad(E)=62.225 E(BOND)=280.109 E(ANGL)=367.954 | | E(IMPR)=67.820 E(VDW )=21.912 E(CDIH)=15.594 E(NOE )=15.207 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1602.853 E(kin)=825.478 temperature=1029.490 | | Etotal =777.375 grad(E)=63.661 E(BOND)=246.726 E(ANGL)=403.736 | | E(IMPR)=66.206 E(VDW )=22.493 E(CDIH)=16.586 E(NOE )=21.629 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1618.738 E(kin)=806.661 temperature=1006.023 | | Etotal =812.077 grad(E)=66.249 E(BOND)=261.873 E(ANGL)=392.026 | | E(IMPR)=79.043 E(VDW )=23.677 E(CDIH)=28.291 E(NOE )=27.167 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1585.819 E(kin)=809.700 temperature=1009.813 | | Etotal =776.119 grad(E)=64.424 E(BOND)=289.820 E(ANGL)=334.700 | | E(IMPR)=96.140 E(VDW )=21.878 E(CDIH)=15.150 E(NOE )=18.431 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1566.387 E(kin)=787.663 temperature=982.330 | | Etotal =778.724 grad(E)=66.916 E(BOND)=266.638 E(ANGL)=374.707 | | E(IMPR)=94.305 E(VDW )=18.226 E(CDIH)=12.175 E(NOE )=12.672 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1586.604 E(kin)=800.546 temperature=998.397 | | Etotal =786.057 grad(E)=62.442 E(BOND)=258.149 E(ANGL)=387.814 | | E(IMPR)=76.082 E(VDW )=15.268 E(CDIH)=9.938 E(NOE )=38.806 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1606.103 E(kin)=779.293 temperature=971.891 | | Etotal =826.811 grad(E)=68.701 E(BOND)=272.889 E(ANGL)=430.381 | | E(IMPR)=75.148 E(VDW )=14.233 E(CDIH)=9.770 E(NOE )=24.391 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1595.923 E(kin)=786.213 temperature=980.522 | | Etotal =809.710 grad(E)=68.302 E(BOND)=274.305 E(ANGL)=383.757 | | E(IMPR)=85.649 E(VDW )=14.013 E(CDIH)=7.848 E(NOE )=44.138 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1605.439 E(kin)=803.161 temperature=1001.659 | | Etotal =802.278 grad(E)=68.018 E(BOND)=260.957 E(ANGL)=390.105 | | E(IMPR)=86.524 E(VDW )=14.640 E(CDIH)=14.804 E(NOE )=35.247 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1587.229 E(kin)=814.180 temperature=1015.400 | | Etotal =773.050 grad(E)=66.554 E(BOND)=278.960 E(ANGL)=364.247 | | E(IMPR)=84.845 E(VDW )=15.312 E(CDIH)=23.370 E(NOE )=6.316 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1612.094 E(kin)=838.193 temperature=1045.348 | | Etotal =773.901 grad(E)=62.319 E(BOND)=231.271 E(ANGL)=391.073 | | E(IMPR)=77.176 E(VDW )=15.798 E(CDIH)=40.312 E(NOE )=18.271 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1596.738 E(kin)=801.094 temperature=999.080 | | Etotal =795.644 grad(E)=65.096 E(BOND)=254.690 E(ANGL)=395.852 | | E(IMPR)=83.395 E(VDW )=16.006 E(CDIH)=26.140 E(NOE )=19.562 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1596.454 E(kin)=775.165 temperature=966.743 | | Etotal =821.289 grad(E)=65.399 E(BOND)=295.405 E(ANGL)=390.149 | | E(IMPR)=73.524 E(VDW )=15.378 E(CDIH)=29.676 E(NOE )=17.156 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1594.915 E(kin)=810.023 temperature=1010.216 | | Etotal =784.892 grad(E)=65.399 E(BOND)=279.150 E(ANGL)=368.685 | | E(IMPR)=76.791 E(VDW )=15.562 E(CDIH)=26.570 E(NOE )=18.133 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1592.646 E(kin)=774.524 temperature=965.943 | | Etotal =818.123 grad(E)=70.291 E(BOND)=280.358 E(ANGL)=404.747 | | E(IMPR)=61.293 E(VDW )=14.611 E(CDIH)=27.063 E(NOE )=30.050 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1584.316 E(kin)=780.935 temperature=973.939 | | Etotal =803.381 grad(E)=67.420 E(BOND)=296.006 E(ANGL)=366.429 | | E(IMPR)=78.147 E(VDW )=14.909 E(CDIH)=28.237 E(NOE )=19.653 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1600.454 E(kin)=786.736 temperature=981.173 | | Etotal =813.718 grad(E)=69.716 E(BOND)=335.432 E(ANGL)=350.488 | | E(IMPR)=74.147 E(VDW )=16.898 E(CDIH)=24.920 E(NOE )=11.833 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1600.907 E(kin)=829.273 temperature=1034.224 | | Etotal =771.634 grad(E)=68.289 E(BOND)=309.912 E(ANGL)=329.521 | | E(IMPR)=67.530 E(VDW )=17.819 E(CDIH)=20.995 E(NOE )=25.858 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1603.446 E(kin)=803.782 temperature=1002.432 | | Etotal =799.665 grad(E)=68.261 E(BOND)=276.839 E(ANGL)=398.778 | | E(IMPR)=58.808 E(VDW )=19.513 E(CDIH)=27.769 E(NOE )=17.959 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1615.556 E(kin)=779.970 temperature=972.735 | | Etotal =835.586 grad(E)=68.773 E(BOND)=255.788 E(ANGL)=427.841 | | E(IMPR)=86.569 E(VDW )=20.305 E(CDIH)=26.363 E(NOE )=18.721 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1591.889 E(kin)=828.519 temperature=1033.284 | | Etotal =763.370 grad(E)=64.792 E(BOND)=276.682 E(ANGL)=365.653 | | E(IMPR)=61.691 E(VDW )=23.062 E(CDIH)=22.440 E(NOE )=13.841 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1613.112 E(kin)=803.440 temperature=1002.006 | | Etotal =809.672 grad(E)=69.306 E(BOND)=283.120 E(ANGL)=388.193 | | E(IMPR)=72.096 E(VDW )=23.488 E(CDIH)=29.193 E(NOE )=13.582 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1634.989 E(kin)=840.345 temperature=1048.032 | | Etotal =794.644 grad(E)=66.130 E(BOND)=260.658 E(ANGL)=371.052 | | E(IMPR)=85.896 E(VDW )=24.044 E(CDIH)=30.869 E(NOE )=22.124 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1629.308 E(kin)=837.849 temperature=1044.919 | | Etotal =791.459 grad(E)=70.549 E(BOND)=284.937 E(ANGL)=381.658 | | E(IMPR)=63.150 E(VDW )=21.799 E(CDIH)=24.926 E(NOE )=14.989 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1608.875 E(kin)=789.707 temperature=984.879 | | Etotal =819.168 grad(E)=70.945 E(BOND)=305.232 E(ANGL)=366.766 | | E(IMPR)=81.683 E(VDW )=20.474 E(CDIH)=23.757 E(NOE )=21.256 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1612.703 E(kin)=814.139 temperature=1015.349 | | Etotal =798.565 grad(E)=68.722 E(BOND)=287.284 E(ANGL)=375.843 | | E(IMPR)=75.698 E(VDW )=18.563 E(CDIH)=20.732 E(NOE )=20.444 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1594.610 E(kin)=789.529 temperature=984.657 | | Etotal =805.081 grad(E)=66.509 E(BOND)=296.921 E(ANGL)=374.878 | | E(IMPR)=71.838 E(VDW )=19.009 E(CDIH)=22.135 E(NOE )=20.300 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1604.274 E(kin)=810.529 temperature=1010.847 | | Etotal =793.745 grad(E)=67.087 E(BOND)=279.594 E(ANGL)=351.178 | | E(IMPR)=92.143 E(VDW )=18.818 E(CDIH)=25.088 E(NOE )=26.923 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1602.616 E(kin)=807.340 temperature=1006.870 | | Etotal =795.276 grad(E)=65.924 E(BOND)=284.002 E(ANGL)=357.209 | | E(IMPR)=88.406 E(VDW )=20.094 E(CDIH)=27.106 E(NOE )=18.460 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1628.077 E(kin)=777.433 temperature=969.572 | | Etotal =850.643 grad(E)=68.453 E(BOND)=303.248 E(ANGL)=411.916 | | E(IMPR)=69.616 E(VDW )=19.916 E(CDIH)=29.537 E(NOE )=16.410 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1591.248 E(kin)=786.908 temperature=981.388 | | Etotal =804.340 grad(E)=70.411 E(BOND)=303.228 E(ANGL)=356.789 | | E(IMPR)=73.812 E(VDW )=20.826 E(CDIH)=23.825 E(NOE )=25.861 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1572.193 E(kin)=796.649 temperature=993.536 | | Etotal =775.544 grad(E)=64.657 E(BOND)=249.511 E(ANGL)=389.165 | | E(IMPR)=63.173 E(VDW )=22.958 E(CDIH)=26.860 E(NOE )=23.877 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1581.864 E(kin)=834.358 temperature=1040.565 | | Etotal =747.506 grad(E)=66.204 E(BOND)=266.211 E(ANGL)=348.027 | | E(IMPR)=69.493 E(VDW )=23.737 E(CDIH)=24.392 E(NOE )=15.646 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1594.624 E(kin)=830.337 temperature=1035.550 | | Etotal =764.287 grad(E)=65.564 E(BOND)=259.924 E(ANGL)=393.442 | | E(IMPR)=54.094 E(VDW )=24.091 E(CDIH)=23.637 E(NOE )=9.100 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1602.010 E(kin)=801.957 temperature=1000.157 | | Etotal =800.053 grad(E)=65.248 E(BOND)=267.532 E(ANGL)=398.220 | | E(IMPR)=72.971 E(VDW )=25.233 E(CDIH)=14.361 E(NOE )=21.735 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1583.105 E(kin)=778.672 temperature=971.116 | | Etotal =804.434 grad(E)=65.687 E(BOND)=280.803 E(ANGL)=391.725 | | E(IMPR)=76.268 E(VDW )=27.795 E(CDIH)=21.186 E(NOE )=6.657 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1579.825 E(kin)=805.566 temperature=1004.658 | | Etotal =774.259 grad(E)=69.295 E(BOND)=303.037 E(ANGL)=332.991 | | E(IMPR)=68.448 E(VDW )=28.270 E(CDIH)=16.851 E(NOE )=24.662 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1616.032 E(kin)=771.490 temperature=962.160 | | Etotal =844.542 grad(E)=66.971 E(BOND)=275.456 E(ANGL)=407.133 | | E(IMPR)=83.467 E(VDW )=28.077 E(CDIH)=19.623 E(NOE )=30.786 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1588.077 E(kin)=820.642 temperature=1023.459 | | Etotal =767.435 grad(E)=66.118 E(BOND)=288.450 E(ANGL)=332.249 | | E(IMPR)=78.003 E(VDW )=26.388 E(CDIH)=16.810 E(NOE )=25.536 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1575.958 E(kin)=790.432 temperature=985.783 | | Etotal =785.526 grad(E)=69.035 E(BOND)=291.448 E(ANGL)=374.096 | | E(IMPR)=69.407 E(VDW )=23.415 E(CDIH)=12.144 E(NOE )=15.015 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1557.605 E(kin)=776.643 temperature=968.587 | | Etotal =780.961 grad(E)=66.259 E(BOND)=252.695 E(ANGL)=400.110 | | E(IMPR)=71.741 E(VDW )=21.635 E(CDIH)=11.855 E(NOE )=22.925 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1566.719 E(kin)=787.820 temperature=982.525 | | Etotal =778.899 grad(E)=66.555 E(BOND)=289.804 E(ANGL)=360.333 | | E(IMPR)=73.343 E(VDW )=20.484 E(CDIH)=13.259 E(NOE )=21.675 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1564.007 E(kin)=802.203 temperature=1000.463 | | Etotal =761.805 grad(E)=66.545 E(BOND)=262.830 E(ANGL)=349.538 | | E(IMPR)=82.241 E(VDW )=19.548 E(CDIH)=18.352 E(NOE )=29.296 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1590.975 E(kin)=831.198 temperature=1036.625 | | Etotal =759.776 grad(E)=62.876 E(BOND)=246.791 E(ANGL)=365.225 | | E(IMPR)=77.366 E(VDW )=19.225 E(CDIH)=23.576 E(NOE )=27.594 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1590.699 E(kin)=780.921 temperature=973.921 | | Etotal =809.778 grad(E)=69.369 E(BOND)=282.076 E(ANGL)=381.980 | | E(IMPR)=69.507 E(VDW )=20.391 E(CDIH)=21.965 E(NOE )=33.859 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1552.543 E(kin)=816.371 temperature=1018.133 | | Etotal =736.172 grad(E)=65.664 E(BOND)=265.259 E(ANGL)=346.111 | | E(IMPR)=60.034 E(VDW )=20.934 E(CDIH)=15.022 E(NOE )=28.811 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1597.604 E(kin)=779.145 temperature=971.707 | | Etotal =818.459 grad(E)=71.066 E(BOND)=303.051 E(ANGL)=372.396 | | E(IMPR)=82.452 E(VDW )=22.893 E(CDIH)=15.819 E(NOE )=21.848 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1573.253 E(kin)=814.154 temperature=1015.368 | | Etotal =759.099 grad(E)=64.594 E(BOND)=265.951 E(ANGL)=360.345 | | E(IMPR)=68.388 E(VDW )=24.692 E(CDIH)=17.491 E(NOE )=22.232 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2867.353 E(kin)=802.915 temperature=1001.351 | | Etotal =2064.438 grad(E)=163.477 E(BOND)=266.158 E(ANGL)=979.862 | | E(IMPR)=751.295 E(VDW )=24.845 E(CDIH)=21.334 E(NOE )=20.943 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1840.992 E(kin)=858.400 temperature=1070.549 | | Etotal =982.592 grad(E)=104.987 E(BOND)=314.219 E(ANGL)=424.874 | | E(IMPR)=160.844 E(VDW )=24.369 E(CDIH)=23.552 E(NOE )=34.735 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1702.219 E(kin)=793.336 temperature=989.405 | | Etotal =908.883 grad(E)=101.961 E(BOND)=294.131 E(ANGL)=416.648 | | E(IMPR)=134.674 E(VDW )=21.448 E(CDIH)=18.710 E(NOE )=23.272 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1692.405 E(kin)=796.980 temperature=993.949 | | Etotal =895.425 grad(E)=97.951 E(BOND)=238.339 E(ANGL)=440.552 | | E(IMPR)=159.865 E(VDW )=18.209 E(CDIH)=22.695 E(NOE )=15.766 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1696.013 E(kin)=835.263 temperature=1041.694 | | Etotal =860.750 grad(E)=94.223 E(BOND)=257.151 E(ANGL)=410.731 | | E(IMPR)=107.565 E(VDW )=15.470 E(CDIH)=30.795 E(NOE )=39.038 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1714.968 E(kin)=785.701 temperature=979.883 | | Etotal =929.268 grad(E)=104.722 E(BOND)=277.572 E(ANGL)=376.308 | | E(IMPR)=206.809 E(VDW )=14.057 E(CDIH)=25.843 E(NOE )=28.678 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1666.656 E(kin)=838.115 temperature=1045.250 | | Etotal =828.542 grad(E)=95.073 E(BOND)=253.125 E(ANGL)=412.406 | | E(IMPR)=112.308 E(VDW )=13.829 E(CDIH)=14.316 E(NOE )=22.558 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1691.613 E(kin)=784.645 temperature=978.566 | | Etotal =906.968 grad(E)=101.029 E(BOND)=254.085 E(ANGL)=458.102 | | E(IMPR)=142.043 E(VDW )=14.407 E(CDIH)=20.310 E(NOE )=18.021 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1701.879 E(kin)=811.284 temperature=1011.788 | | Etotal =890.596 grad(E)=101.872 E(BOND)=271.072 E(ANGL)=394.117 | | E(IMPR)=164.836 E(VDW )=15.852 E(CDIH)=27.248 E(NOE )=17.470 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1714.658 E(kin)=793.622 temperature=989.762 | | Etotal =921.035 grad(E)=103.228 E(BOND)=295.805 E(ANGL)=412.967 | | E(IMPR)=155.551 E(VDW )=14.168 E(CDIH)=23.503 E(NOE )=19.043 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1708.548 E(kin)=822.267 temperature=1025.486 | | Etotal =886.281 grad(E)=99.778 E(BOND)=286.746 E(ANGL)=394.530 | | E(IMPR)=138.150 E(VDW )=15.252 E(CDIH)=18.330 E(NOE )=33.272 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1699.816 E(kin)=777.223 temperature=969.309 | | Etotal =922.594 grad(E)=102.199 E(BOND)=300.853 E(ANGL)=437.847 | | E(IMPR)=105.032 E(VDW )=14.416 E(CDIH)=23.225 E(NOE )=41.221 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1688.062 E(kin)=804.717 temperature=1003.599 | | Etotal =883.345 grad(E)=96.196 E(BOND)=277.292 E(ANGL)=415.642 | | E(IMPR)=127.693 E(VDW )=13.825 E(CDIH)=17.563 E(NOE )=31.329 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1703.579 E(kin)=813.623 temperature=1014.705 | | Etotal =889.956 grad(E)=102.626 E(BOND)=253.037 E(ANGL)=446.262 | | E(IMPR)=131.083 E(VDW )=13.770 E(CDIH)=20.546 E(NOE )=25.260 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1728.446 E(kin)=797.957 temperature=995.167 | | Etotal =930.489 grad(E)=104.085 E(BOND)=293.559 E(ANGL)=409.551 | | E(IMPR)=162.490 E(VDW )=13.394 E(CDIH)=19.976 E(NOE )=31.520 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1704.190 E(kin)=803.613 temperature=1002.222 | | Etotal =900.577 grad(E)=105.626 E(BOND)=286.362 E(ANGL)=420.486 | | E(IMPR)=139.549 E(VDW )=15.501 E(CDIH)=21.362 E(NOE )=17.316 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1678.419 E(kin)=811.713 temperature=1012.324 | | Etotal =866.706 grad(E)=103.062 E(BOND)=306.964 E(ANGL)=388.159 | | E(IMPR)=112.307 E(VDW )=15.760 E(CDIH)=20.028 E(NOE )=23.487 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1685.790 E(kin)=774.136 temperature=965.459 | | Etotal =911.655 grad(E)=103.163 E(BOND)=321.011 E(ANGL)=421.468 | | E(IMPR)=116.860 E(VDW )=17.795 E(CDIH)=19.785 E(NOE )=14.735 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1707.589 E(kin)=800.709 temperature=998.599 | | Etotal =906.880 grad(E)=100.085 E(BOND)=267.541 E(ANGL)=457.959 | | E(IMPR)=127.641 E(VDW )=18.657 E(CDIH)=20.562 E(NOE )=14.521 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1702.166 E(kin)=857.363 temperature=1069.256 | | Etotal =844.803 grad(E)=96.976 E(BOND)=251.032 E(ANGL)=392.692 | | E(IMPR)=128.202 E(VDW )=19.111 E(CDIH)=22.744 E(NOE )=31.022 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1727.061 E(kin)=821.606 temperature=1024.661 | | Etotal =905.455 grad(E)=100.913 E(BOND)=273.466 E(ANGL)=413.709 | | E(IMPR)=126.107 E(VDW )=18.566 E(CDIH)=31.359 E(NOE )=42.249 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1723.887 E(kin)=822.913 temperature=1026.292 | | Etotal =900.974 grad(E)=101.590 E(BOND)=276.976 E(ANGL)=413.124 | | E(IMPR)=137.923 E(VDW )=16.909 E(CDIH)=26.932 E(NOE )=29.110 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1702.634 E(kin)=815.073 temperature=1016.514 | | Etotal =887.561 grad(E)=100.871 E(BOND)=279.431 E(ANGL)=425.444 | | E(IMPR)=120.522 E(VDW )=15.178 E(CDIH)=25.099 E(NOE )=21.887 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1679.549 E(kin)=801.085 temperature=999.069 | | Etotal =878.464 grad(E)=98.870 E(BOND)=290.918 E(ANGL)=426.568 | | E(IMPR)=107.506 E(VDW )=14.628 E(CDIH)=12.938 E(NOE )=25.905 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1690.101 E(kin)=833.911 temperature=1040.008 | | Etotal =856.190 grad(E)=98.103 E(BOND)=263.359 E(ANGL)=394.438 | | E(IMPR)=138.382 E(VDW )=13.972 E(CDIH)=19.515 E(NOE )=26.523 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1685.825 E(kin)=811.116 temperature=1011.578 | | Etotal =874.709 grad(E)=96.450 E(BOND)=294.692 E(ANGL)=417.724 | | E(IMPR)=98.947 E(VDW )=14.764 E(CDIH)=33.588 E(NOE )=14.994 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1713.169 E(kin)=817.312 temperature=1019.306 | | Etotal =895.857 grad(E)=100.282 E(BOND)=290.177 E(ANGL)=428.278 | | E(IMPR)=117.734 E(VDW )=14.676 E(CDIH)=24.123 E(NOE )=20.869 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1693.259 E(kin)=840.761 temperature=1048.551 | | Etotal =852.498 grad(E)=99.992 E(BOND)=267.673 E(ANGL)=399.064 | | E(IMPR)=129.225 E(VDW )=15.302 E(CDIH)=21.171 E(NOE )=20.062 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1696.001 E(kin)=828.341 temperature=1033.061 | | Etotal =867.660 grad(E)=96.857 E(BOND)=281.043 E(ANGL)=425.022 | | E(IMPR)=103.829 E(VDW )=16.309 E(CDIH)=21.923 E(NOE )=19.534 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1675.356 E(kin)=767.000 temperature=956.560 | | Etotal =908.356 grad(E)=99.525 E(BOND)=281.337 E(ANGL)=449.361 | | E(IMPR)=121.436 E(VDW )=15.827 E(CDIH)=18.495 E(NOE )=21.900 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1712.492 E(kin)=756.696 temperature=943.709 | | Etotal =955.796 grad(E)=101.113 E(BOND)=310.293 E(ANGL)=451.883 | | E(IMPR)=135.612 E(VDW )=17.721 E(CDIH)=23.519 E(NOE )=16.769 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1714.897 E(kin)=801.454 temperature=999.529 | | Etotal =913.443 grad(E)=101.868 E(BOND)=311.650 E(ANGL)=423.858 | | E(IMPR)=115.614 E(VDW )=16.596 E(CDIH)=21.754 E(NOE )=23.971 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1709.267 E(kin)=790.279 temperature=985.592 | | Etotal =918.988 grad(E)=100.906 E(BOND)=300.878 E(ANGL)=427.259 | | E(IMPR)=126.496 E(VDW )=16.973 E(CDIH)=22.880 E(NOE )=24.502 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1698.517 E(kin)=762.532 temperature=950.988 | | Etotal =935.985 grad(E)=102.738 E(BOND)=335.721 E(ANGL)=418.445 | | E(IMPR)=116.288 E(VDW )=16.185 E(CDIH)=30.691 E(NOE )=18.655 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1704.940 E(kin)=759.355 temperature=947.026 | | Etotal =945.585 grad(E)=102.643 E(BOND)=314.338 E(ANGL)=434.217 | | E(IMPR)=132.501 E(VDW )=17.564 E(CDIH)=32.178 E(NOE )=14.787 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1687.152 E(kin)=771.374 temperature=962.016 | | Etotal =915.778 grad(E)=101.270 E(BOND)=287.082 E(ANGL)=443.017 | | E(IMPR)=135.885 E(VDW )=18.224 E(CDIH)=19.402 E(NOE )=12.168 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1696.076 E(kin)=811.272 temperature=1011.773 | | Etotal =884.804 grad(E)=102.231 E(BOND)=282.517 E(ANGL)=400.172 | | E(IMPR)=133.921 E(VDW )=18.307 E(CDIH)=25.424 E(NOE )=24.461 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1678.075 E(kin)=814.514 temperature=1015.817 | | Etotal =863.561 grad(E)=97.656 E(BOND)=318.946 E(ANGL)=368.952 | | E(IMPR)=114.329 E(VDW )=19.136 E(CDIH)=21.635 E(NOE )=20.562 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1692.022 E(kin)=721.481 temperature=899.791 | | Etotal =970.541 grad(E)=105.031 E(BOND)=342.124 E(ANGL)=456.388 | | E(IMPR)=120.079 E(VDW )=18.580 E(CDIH)=16.869 E(NOE )=16.501 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1682.647 E(kin)=804.722 temperature=1003.605 | | Etotal =877.925 grad(E)=102.615 E(BOND)=342.958 E(ANGL)=377.785 | | E(IMPR)=95.858 E(VDW )=19.322 E(CDIH)=24.941 E(NOE )=17.062 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1720.948 E(kin)=798.489 temperature=995.832 | | Etotal =922.458 grad(E)=103.102 E(BOND)=300.767 E(ANGL)=423.716 | | E(IMPR)=128.651 E(VDW )=19.675 E(CDIH)=34.388 E(NOE )=15.263 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1700.483 E(kin)=801.994 temperature=1000.203 | | Etotal =898.488 grad(E)=104.164 E(BOND)=310.334 E(ANGL)=399.548 | | E(IMPR)=120.107 E(VDW )=18.987 E(CDIH)=28.831 E(NOE )=20.680 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1697.062 E(kin)=829.604 temperature=1034.637 | | Etotal =867.458 grad(E)=98.684 E(BOND)=265.055 E(ANGL)=450.394 | | E(IMPR)=88.738 E(VDW )=18.380 E(CDIH)=27.734 E(NOE )=17.156 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1695.954 E(kin)=826.385 temperature=1030.622 | | Etotal =869.569 grad(E)=102.437 E(BOND)=294.349 E(ANGL)=383.851 | | E(IMPR)=137.989 E(VDW )=18.096 E(CDIH)=24.128 E(NOE )=11.156 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1690.015 E(kin)=779.403 temperature=972.029 | | Etotal =910.611 grad(E)=102.084 E(BOND)=322.017 E(ANGL)=392.903 | | E(IMPR)=129.242 E(VDW )=17.755 E(CDIH)=26.954 E(NOE )=21.741 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1687.045 E(kin)=825.362 temperature=1029.346 | | Etotal =861.683 grad(E)=99.166 E(BOND)=273.694 E(ANGL)=405.021 | | E(IMPR)=125.394 E(VDW )=17.159 E(CDIH)=29.410 E(NOE )=11.007 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1696.283 E(kin)=809.199 temperature=1009.188 | | Etotal =887.084 grad(E)=99.051 E(BOND)=298.136 E(ANGL)=431.030 | | E(IMPR)=99.853 E(VDW )=17.321 E(CDIH)=27.231 E(NOE )=13.513 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1685.754 E(kin)=784.374 temperature=978.227 | | Etotal =901.380 grad(E)=103.725 E(BOND)=334.352 E(ANGL)=423.857 | | E(IMPR)=89.212 E(VDW )=19.682 E(CDIH)=22.635 E(NOE )=11.641 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1680.696 E(kin)=762.548 temperature=951.008 | | Etotal =918.148 grad(E)=102.440 E(BOND)=314.679 E(ANGL)=455.695 | | E(IMPR)=92.338 E(VDW )=19.472 E(CDIH)=16.879 E(NOE )=19.085 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1701.777 E(kin)=821.247 temperature=1024.213 | | Etotal =880.531 grad(E)=103.294 E(BOND)=302.455 E(ANGL)=390.261 | | E(IMPR)=128.039 E(VDW )=19.326 E(CDIH)=22.339 E(NOE )=18.110 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1700.280 E(kin)=745.454 temperature=929.689 | | Etotal =954.826 grad(E)=104.346 E(BOND)=337.052 E(ANGL)=448.190 | | E(IMPR)=107.582 E(VDW )=19.417 E(CDIH)=26.565 E(NOE )=16.020 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1708.026 E(kin)=816.275 temperature=1018.013 | | Etotal =891.751 grad(E)=102.041 E(BOND)=294.772 E(ANGL)=446.350 | | E(IMPR)=100.541 E(VDW )=17.411 E(CDIH)=24.829 E(NOE )=7.847 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1663.050 E(kin)=856.893 temperature=1068.670 | | Etotal =806.157 grad(E)=97.057 E(BOND)=268.865 E(ANGL)=389.862 | | E(IMPR)=93.839 E(VDW )=16.989 E(CDIH)=19.513 E(NOE )=17.088 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1685.558 E(kin)=815.650 temperature=1017.234 | | Etotal =869.908 grad(E)=99.951 E(BOND)=317.706 E(ANGL)=409.001 | | E(IMPR)=87.198 E(VDW )=14.940 E(CDIH)=24.207 E(NOE )=16.856 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1689.861 E(kin)=829.604 temperature=1034.636 | | Etotal =860.257 grad(E)=95.765 E(BOND)=299.473 E(ANGL)=415.352 | | E(IMPR)=81.079 E(VDW )=15.780 E(CDIH)=25.292 E(NOE )=23.281 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1711.913 E(kin)=836.622 temperature=1043.389 | | Etotal =875.291 grad(E)=103.276 E(BOND)=288.861 E(ANGL)=426.999 | | E(IMPR)=106.899 E(VDW )=16.734 E(CDIH)=21.527 E(NOE )=14.271 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1709.348 E(kin)=836.412 temperature=1043.127 | | Etotal =872.936 grad(E)=103.606 E(BOND)=268.056 E(ANGL)=446.038 | | E(IMPR)=101.779 E(VDW )=17.903 E(CDIH)=26.343 E(NOE )=12.817 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1688.938 E(kin)=837.374 temperature=1044.327 | | Etotal =851.564 grad(E)=100.477 E(BOND)=272.511 E(ANGL)=422.841 | | E(IMPR)=98.179 E(VDW )=17.698 E(CDIH)=26.563 E(NOE )=13.772 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1697.038 E(kin)=768.829 temperature=958.841 | | Etotal =928.209 grad(E)=104.307 E(BOND)=344.413 E(ANGL)=406.358 | | E(IMPR)=119.420 E(VDW )=19.207 E(CDIH)=22.175 E(NOE )=16.636 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1693.061 E(kin)=823.823 temperature=1027.427 | | Etotal =869.238 grad(E)=101.118 E(BOND)=276.853 E(ANGL)=440.465 | | E(IMPR)=97.892 E(VDW )=18.653 E(CDIH)=18.127 E(NOE )=17.249 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1715.315 E(kin)=798.439 temperature=995.769 | | Etotal =916.876 grad(E)=105.537 E(BOND)=303.559 E(ANGL)=433.990 | | E(IMPR)=112.848 E(VDW )=20.299 E(CDIH)=25.327 E(NOE )=20.853 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1726.989 E(kin)=821.137 temperature=1024.076 | | Etotal =905.853 grad(E)=105.845 E(BOND)=298.607 E(ANGL)=428.180 | | E(IMPR)=120.539 E(VDW )=19.936 E(CDIH)=22.390 E(NOE )=16.201 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1709.530 E(kin)=801.890 temperature=1000.073 | | Etotal =907.640 grad(E)=101.411 E(BOND)=319.226 E(ANGL)=403.448 | | E(IMPR)=115.086 E(VDW )=18.184 E(CDIH)=23.380 E(NOE )=28.315 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1694.170 E(kin)=817.935 temperature=1020.083 | | Etotal =876.235 grad(E)=99.132 E(BOND)=297.629 E(ANGL)=418.733 | | E(IMPR)=100.875 E(VDW )=17.399 E(CDIH)=18.921 E(NOE )=22.678 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1720.591 E(kin)=770.391 temperature=960.789 | | Etotal =950.200 grad(E)=105.229 E(BOND)=338.280 E(ANGL)=447.572 | | E(IMPR)=89.954 E(VDW )=18.159 E(CDIH)=27.930 E(NOE )=28.306 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1722.695 E(kin)=760.629 temperature=948.614 | | Etotal =962.066 grad(E)=105.804 E(BOND)=331.123 E(ANGL)=438.530 | | E(IMPR)=132.212 E(VDW )=18.981 E(CDIH)=28.358 E(NOE )=12.862 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1733.079 E(kin)=788.704 temperature=983.629 | | Etotal =944.375 grad(E)=107.718 E(BOND)=325.492 E(ANGL)=386.312 | | E(IMPR)=162.276 E(VDW )=19.241 E(CDIH)=33.623 E(NOE )=17.431 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1700.275 E(kin)=842.925 temperature=1051.249 | | Etotal =857.351 grad(E)=106.082 E(BOND)=273.068 E(ANGL)=409.636 | | E(IMPR)=121.008 E(VDW )=19.772 E(CDIH)=21.759 E(NOE )=12.107 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1680.964 E(kin)=757.738 temperature=945.009 | | Etotal =923.226 grad(E)=102.287 E(BOND)=293.796 E(ANGL)=435.235 | | E(IMPR)=142.230 E(VDW )=20.511 E(CDIH)=17.013 E(NOE )=14.440 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1711.899 E(kin)=822.586 temperature=1025.884 | | Etotal =889.313 grad(E)=107.110 E(BOND)=314.333 E(ANGL)=393.104 | | E(IMPR)=124.250 E(VDW )=20.968 E(CDIH)=23.810 E(NOE )=12.848 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1708.841 E(kin)=810.475 temperature=1010.779 | | Etotal =898.367 grad(E)=105.125 E(BOND)=297.318 E(ANGL)=426.836 | | E(IMPR)=115.658 E(VDW )=22.216 E(CDIH)=21.528 E(NOE )=14.810 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1722.573 E(kin)=782.738 temperature=976.188 | | Etotal =939.835 grad(E)=110.375 E(BOND)=323.455 E(ANGL)=410.009 | | E(IMPR)=140.199 E(VDW )=21.579 E(CDIH)=20.662 E(NOE )=23.930 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1717.651 E(kin)=788.797 temperature=983.744 | | Etotal =928.854 grad(E)=109.307 E(BOND)=311.423 E(ANGL)=405.691 | | E(IMPR)=150.119 E(VDW )=19.482 E(CDIH)=25.317 E(NOE )=16.822 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1729.953 E(kin)=782.633 temperature=976.057 | | Etotal =947.320 grad(E)=110.230 E(BOND)=329.414 E(ANGL)=436.594 | | E(IMPR)=119.459 E(VDW )=18.490 E(CDIH)=26.708 E(NOE )=16.655 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1730.345 E(kin)=833.477 temperature=1039.466 | | Etotal =896.869 grad(E)=102.179 E(BOND)=270.404 E(ANGL)=438.880 | | E(IMPR)=115.032 E(VDW )=17.829 E(CDIH)=29.669 E(NOE )=25.055 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1740.674 E(kin)=751.454 temperature=937.172 | | Etotal =989.220 grad(E)=110.081 E(BOND)=361.968 E(ANGL)=421.368 | | E(IMPR)=125.963 E(VDW )=18.298 E(CDIH)=43.140 E(NOE )=18.483 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1735.586 E(kin)=799.465 temperature=997.049 | | Etotal =936.121 grad(E)=104.616 E(BOND)=338.012 E(ANGL)=410.466 | | E(IMPR)=125.866 E(VDW )=18.318 E(CDIH)=29.319 E(NOE )=14.139 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1731.223 E(kin)=759.153 temperature=946.773 | | Etotal =972.070 grad(E)=108.201 E(BOND)=346.739 E(ANGL)=448.824 | | E(IMPR)=113.335 E(VDW )=18.724 E(CDIH)=20.377 E(NOE )=24.071 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1719.525 E(kin)=826.049 temperature=1030.203 | | Etotal =893.476 grad(E)=99.679 E(BOND)=323.740 E(ANGL)=405.694 | | E(IMPR)=103.233 E(VDW )=20.104 E(CDIH)=17.475 E(NOE )=23.229 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1700.576 E(kin)=812.228 temperature=1012.966 | | Etotal =888.348 grad(E)=101.567 E(BOND)=301.757 E(ANGL)=420.633 | | E(IMPR)=107.993 E(VDW )=20.579 E(CDIH)=16.201 E(NOE )=21.184 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1714.322 E(kin)=782.640 temperature=976.065 | | Etotal =931.682 grad(E)=105.581 E(BOND)=295.523 E(ANGL)=435.905 | | E(IMPR)=127.594 E(VDW )=21.897 E(CDIH)=22.894 E(NOE )=27.870 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1725.960 E(kin)=819.680 temperature=1022.260 | | Etotal =906.280 grad(E)=104.129 E(BOND)=321.784 E(ANGL)=381.702 | | E(IMPR)=137.664 E(VDW )=20.883 E(CDIH)=18.843 E(NOE )=25.405 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1720.602 E(kin)=796.625 temperature=993.507 | | Etotal =923.976 grad(E)=107.307 E(BOND)=256.743 E(ANGL)=450.986 | | E(IMPR)=158.201 E(VDW )=22.096 E(CDIH)=11.833 E(NOE )=24.118 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1745.478 E(kin)=764.685 temperature=953.672 | | Etotal =980.793 grad(E)=109.003 E(BOND)=266.813 E(ANGL)=508.262 | | E(IMPR)=133.745 E(VDW )=21.097 E(CDIH)=18.160 E(NOE )=32.717 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1712.679 E(kin)=800.376 temperature=998.184 | | Etotal =912.303 grad(E)=102.207 E(BOND)=298.912 E(ANGL)=412.005 | | E(IMPR)=147.655 E(VDW )=20.418 E(CDIH)=13.135 E(NOE )=20.178 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1711.796 E(kin)=830.722 temperature=1036.031 | | Etotal =881.074 grad(E)=100.453 E(BOND)=279.853 E(ANGL)=427.217 | | E(IMPR)=116.948 E(VDW )=19.281 E(CDIH)=15.932 E(NOE )=21.843 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1692.008 E(kin)=843.891 temperature=1052.454 | | Etotal =848.118 grad(E)=99.186 E(BOND)=273.428 E(ANGL)=419.388 | | E(IMPR)=94.120 E(VDW )=19.013 E(CDIH)=19.716 E(NOE )=22.452 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1704.820 E(kin)=819.938 temperature=1022.582 | | Etotal =884.882 grad(E)=101.660 E(BOND)=302.974 E(ANGL)=401.594 | | E(IMPR)=123.646 E(VDW )=19.156 E(CDIH)=17.137 E(NOE )=20.375 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1738.045 E(kin)=790.008 temperature=985.254 | | Etotal =948.037 grad(E)=104.761 E(BOND)=306.338 E(ANGL)=445.989 | | E(IMPR)=117.114 E(VDW )=18.709 E(CDIH)=17.298 E(NOE )=42.589 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1722.569 E(kin)=762.955 temperature=951.515 | | Etotal =959.614 grad(E)=105.758 E(BOND)=293.655 E(ANGL)=467.438 | | E(IMPR)=131.866 E(VDW )=18.166 E(CDIH)=11.637 E(NOE )=36.851 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1741.268 E(kin)=789.372 temperature=984.461 | | Etotal =951.896 grad(E)=104.796 E(BOND)=326.929 E(ANGL)=440.434 | | E(IMPR)=119.057 E(VDW )=18.158 E(CDIH)=12.881 E(NOE )=34.436 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1713.443 E(kin)=826.732 temperature=1031.055 | | Etotal =886.711 grad(E)=99.749 E(BOND)=311.827 E(ANGL)=424.241 | | E(IMPR)=95.117 E(VDW )=16.894 E(CDIH)=14.343 E(NOE )=24.289 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1727.611 E(kin)=764.650 temperature=953.629 | | Etotal =962.961 grad(E)=105.025 E(BOND)=317.787 E(ANGL)=447.546 | | E(IMPR)=131.688 E(VDW )=16.103 E(CDIH)=20.459 E(NOE )=29.377 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1726.761 E(kin)=791.180 temperature=986.716 | | Etotal =935.581 grad(E)=102.634 E(BOND)=307.502 E(ANGL)=457.672 | | E(IMPR)=102.207 E(VDW )=15.888 E(CDIH)=21.213 E(NOE )=31.099 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1740.156 E(kin)=753.667 temperature=939.932 | | Etotal =986.489 grad(E)=104.620 E(BOND)=370.805 E(ANGL)=437.437 | | E(IMPR)=110.635 E(VDW )=17.033 E(CDIH)=17.262 E(NOE )=33.318 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1717.154 E(kin)=801.873 temperature=1000.052 | | Etotal =915.281 grad(E)=107.209 E(BOND)=341.236 E(ANGL)=393.481 | | E(IMPR)=114.616 E(VDW )=15.923 E(CDIH)=18.797 E(NOE )=31.229 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1699.551 E(kin)=822.135 temperature=1025.321 | | Etotal =877.416 grad(E)=99.643 E(BOND)=330.455 E(ANGL)=393.877 | | E(IMPR)=107.459 E(VDW )=17.000 E(CDIH)=15.586 E(NOE )=13.038 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1700.851 E(kin)=806.024 temperature=1005.228 | | Etotal =894.828 grad(E)=100.112 E(BOND)=322.381 E(ANGL)=405.020 | | E(IMPR)=109.453 E(VDW )=16.462 E(CDIH)=19.417 E(NOE )=22.094 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1711.515 E(kin)=829.208 temperature=1034.142 | | Etotal =882.307 grad(E)=100.678 E(BOND)=308.090 E(ANGL)=384.157 | | E(IMPR)=131.462 E(VDW )=17.327 E(CDIH)=16.943 E(NOE )=24.327 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1708.340 E(kin)=811.064 temperature=1011.514 | | Etotal =897.275 grad(E)=104.070 E(BOND)=293.314 E(ANGL)=429.834 | | E(IMPR)=114.235 E(VDW )=17.037 E(CDIH)=15.728 E(NOE )=27.128 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1710.558 E(kin)=836.596 temperature=1043.356 | | Etotal =873.962 grad(E)=102.178 E(BOND)=291.108 E(ANGL)=415.942 | | E(IMPR)=102.292 E(VDW )=16.420 E(CDIH)=19.403 E(NOE )=28.797 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1706.490 E(kin)=729.307 temperature=909.551 | | Etotal =977.183 grad(E)=108.479 E(BOND)=358.143 E(ANGL)=447.641 | | E(IMPR)=113.311 E(VDW )=17.935 E(CDIH)=22.546 E(NOE )=17.607 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1701.520 E(kin)=824.508 temperature=1028.281 | | Etotal =877.011 grad(E)=100.187 E(BOND)=274.930 E(ANGL)=431.008 | | E(IMPR)=113.553 E(VDW )=18.559 E(CDIH)=19.265 E(NOE )=19.698 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1713.609 E(kin)=806.236 temperature=1005.493 | | Etotal =907.373 grad(E)=105.765 E(BOND)=308.059 E(ANGL)=423.891 | | E(IMPR)=106.247 E(VDW )=18.583 E(CDIH)=24.883 E(NOE )=25.710 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1719.389 E(kin)=804.401 temperature=1003.205 | | Etotal =914.988 grad(E)=107.168 E(BOND)=305.129 E(ANGL)=457.225 | | E(IMPR)=96.264 E(VDW )=18.558 E(CDIH)=22.426 E(NOE )=15.387 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1719.691 E(kin)=813.310 temperature=1014.316 | | Etotal =906.381 grad(E)=106.684 E(BOND)=290.399 E(ANGL)=434.763 | | E(IMPR)=127.370 E(VDW )=17.092 E(CDIH)=13.410 E(NOE )=23.347 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1702.777 E(kin)=798.360 temperature=995.670 | | Etotal =904.417 grad(E)=105.995 E(BOND)=298.640 E(ANGL)=426.862 | | E(IMPR)=124.413 E(VDW )=15.978 E(CDIH)=12.305 E(NOE )=26.219 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1690.784 E(kin)=755.993 temperature=942.832 | | Etotal =934.791 grad(E)=108.243 E(BOND)=330.810 E(ANGL)=431.232 | | E(IMPR)=130.385 E(VDW )=15.066 E(CDIH)=14.119 E(NOE )=13.179 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1731.538 E(kin)=803.902 temperature=1002.582 | | Etotal =927.636 grad(E)=108.586 E(BOND)=308.598 E(ANGL)=436.020 | | E(IMPR)=124.972 E(VDW )=15.449 E(CDIH)=16.256 E(NOE )=26.340 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1721.251 E(kin)=793.795 temperature=989.977 | | Etotal =927.456 grad(E)=109.806 E(BOND)=316.690 E(ANGL)=446.981 | | E(IMPR)=108.716 E(VDW )=16.234 E(CDIH)=16.019 E(NOE )=22.816 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1720.676 E(kin)=837.977 temperature=1045.078 | | Etotal =882.700 grad(E)=103.018 E(BOND)=291.355 E(ANGL)=440.667 | | E(IMPR)=90.701 E(VDW )=16.558 E(CDIH)=18.068 E(NOE )=25.351 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1705.416 E(kin)=770.610 temperature=961.062 | | Etotal =934.806 grad(E)=105.860 E(BOND)=326.498 E(ANGL)=430.680 | | E(IMPR)=114.743 E(VDW )=16.744 E(CDIH)=16.344 E(NOE )=29.797 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1712.788 E(kin)=791.835 temperature=987.533 | | Etotal =920.954 grad(E)=103.112 E(BOND)=322.391 E(ANGL)=418.681 | | E(IMPR)=120.527 E(VDW )=16.491 E(CDIH)=21.954 E(NOE )=20.909 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1719.052 E(kin)=777.543 temperature=969.709 | | Etotal =941.508 grad(E)=109.748 E(BOND)=318.165 E(ANGL)=473.418 | | E(IMPR)=96.948 E(VDW )=17.454 E(CDIH)=25.305 E(NOE )=10.218 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1699.111 E(kin)=796.470 temperature=993.313 | | Etotal =902.642 grad(E)=103.164 E(BOND)=310.838 E(ANGL)=436.590 | | E(IMPR)=96.005 E(VDW )=16.715 E(CDIH)=24.781 E(NOE )=17.713 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1714.452 E(kin)=805.317 temperature=1004.347 | | Etotal =909.135 grad(E)=106.959 E(BOND)=304.620 E(ANGL)=432.419 | | E(IMPR)=111.724 E(VDW )=16.688 E(CDIH)=22.048 E(NOE )=21.635 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1710.449 E(kin)=806.052 temperature=1005.263 | | Etotal =904.398 grad(E)=103.708 E(BOND)=290.690 E(ANGL)=435.782 | | E(IMPR)=115.535 E(VDW )=16.528 E(CDIH)=21.331 E(NOE )=24.532 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1692.633 E(kin)=827.317 temperature=1031.784 | | Etotal =865.316 grad(E)=100.310 E(BOND)=290.839 E(ANGL)=416.201 | | E(IMPR)=99.777 E(VDW )=15.903 E(CDIH)=18.849 E(NOE )=23.747 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1709.527 E(kin)=811.387 temperature=1011.917 | | Etotal =898.140 grad(E)=105.432 E(BOND)=282.331 E(ANGL)=444.270 | | E(IMPR)=115.654 E(VDW )=16.210 E(CDIH)=22.681 E(NOE )=16.994 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1720.454 E(kin)=807.992 temperature=1007.682 | | Etotal =912.462 grad(E)=103.568 E(BOND)=275.474 E(ANGL)=459.662 | | E(IMPR)=117.368 E(VDW )=17.996 E(CDIH)=23.691 E(NOE )=18.272 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1720.762 E(kin)=734.753 temperature=916.343 | | Etotal =986.009 grad(E)=112.016 E(BOND)=306.779 E(ANGL)=506.155 | | E(IMPR)=114.851 E(VDW )=18.628 E(CDIH)=21.817 E(NOE )=17.779 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1711.402 E(kin)=775.314 temperature=966.928 | | Etotal =936.089 grad(E)=103.373 E(BOND)=344.210 E(ANGL)=393.478 | | E(IMPR)=132.074 E(VDW )=19.709 E(CDIH)=25.840 E(NOE )=20.778 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1728.135 E(kin)=822.851 temperature=1026.214 | | Etotal =905.284 grad(E)=103.974 E(BOND)=294.042 E(ANGL)=415.502 | | E(IMPR)=137.087 E(VDW )=21.072 E(CDIH)=20.650 E(NOE )=16.932 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1701.256 E(kin)=872.247 temperature=1087.819 | | Etotal =829.009 grad(E)=100.428 E(BOND)=316.445 E(ANGL)=376.690 | | E(IMPR)=81.556 E(VDW )=20.400 E(CDIH)=14.383 E(NOE )=19.534 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1713.934 E(kin)=822.287 temperature=1025.510 | | Etotal =891.648 grad(E)=104.390 E(BOND)=304.641 E(ANGL)=425.289 | | E(IMPR)=105.861 E(VDW )=20.803 E(CDIH)=15.780 E(NOE )=19.274 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1696.618 E(kin)=806.728 temperature=1006.106 | | Etotal =889.890 grad(E)=99.954 E(BOND)=285.003 E(ANGL)=415.095 | | E(IMPR)=118.801 E(VDW )=21.109 E(CDIH)=19.873 E(NOE )=30.008 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1714.486 E(kin)=790.300 temperature=985.618 | | Etotal =924.186 grad(E)=105.933 E(BOND)=335.865 E(ANGL)=397.018 | | E(IMPR)=126.627 E(VDW )=23.487 E(CDIH)=18.738 E(NOE )=22.450 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1730.431 E(kin)=812.352 temperature=1013.121 | | Etotal =918.079 grad(E)=106.505 E(BOND)=356.571 E(ANGL)=388.195 | | E(IMPR)=114.499 E(VDW )=26.244 E(CDIH)=18.753 E(NOE )=13.817 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1712.136 E(kin)=750.010 temperature=935.371 | | Etotal =962.126 grad(E)=106.992 E(BOND)=353.374 E(ANGL)=407.765 | | E(IMPR)=151.200 E(VDW )=25.883 E(CDIH)=14.859 E(NOE )=9.045 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1692.836 E(kin)=839.390 temperature=1046.841 | | Etotal =853.445 grad(E)=100.849 E(BOND)=291.965 E(ANGL)=390.296 | | E(IMPR)=113.980 E(VDW )=23.971 E(CDIH)=19.938 E(NOE )=13.296 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1710.253 E(kin)=776.886 temperature=968.889 | | Etotal =933.367 grad(E)=103.046 E(BOND)=345.135 E(ANGL)=402.804 | | E(IMPR)=131.233 E(VDW )=25.244 E(CDIH)=15.429 E(NOE )=13.523 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1694.162 E(kin)=786.147 temperature=980.439 | | Etotal =908.015 grad(E)=102.240 E(BOND)=298.386 E(ANGL)=436.740 | | E(IMPR)=115.285 E(VDW )=23.151 E(CDIH)=16.809 E(NOE )=17.644 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1693.905 E(kin)=885.620 temperature=1104.497 | | Etotal =808.285 grad(E)=92.307 E(BOND)=262.899 E(ANGL)=388.653 | | E(IMPR)=100.295 E(VDW )=20.396 E(CDIH)=18.290 E(NOE )=17.752 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1708.154 E(kin)=794.187 temperature=990.466 | | Etotal =913.967 grad(E)=105.579 E(BOND)=310.250 E(ANGL)=434.153 | | E(IMPR)=109.764 E(VDW )=18.040 E(CDIH)=18.778 E(NOE )=22.982 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2399.941 E(kin)=786.795 temperature=981.248 | | Etotal =1613.146 grad(E)=111.435 E(BOND)=292.192 E(ANGL)=467.884 | | E(IMPR)=91.308 E(VDW )=11.327 E(CDIH)=735.563 E(NOE )=14.872 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1570.704 E(kin)=779.289 temperature=971.887 | | Etotal =791.415 grad(E)=89.426 E(BOND)=210.533 E(ANGL)=348.658 | | E(IMPR)=75.453 E(VDW )=7.981 E(CDIH)=25.800 E(NOE )=122.989 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02304 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1573.275 E(kin)=779.289 temperature=971.887 | | Etotal =793.986 grad(E)=89.426 E(BOND)=210.533 E(ANGL)=348.658 | | E(IMPR)=75.453 E(VDW )=10.552 E(CDIH)=25.800 E(NOE )=122.989 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1532.324 E(kin)=698.046 temperature=870.564 | | Etotal =834.278 grad(E)=86.734 E(BOND)=222.137 E(ANGL)=359.610 | | E(IMPR)=87.804 E(VDW )=16.772 E(CDIH)=60.073 E(NOE )=87.883 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967294 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1537.995 E(kin)=698.046 temperature=870.564 | | Etotal =839.949 grad(E)=86.736 E(BOND)=222.137 E(ANGL)=359.610 | | E(IMPR)=87.804 E(VDW )=22.443 E(CDIH)=60.073 E(NOE )=87.883 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1506.142 E(kin)=658.257 temperature=820.942 | | Etotal =847.885 grad(E)=87.102 E(BOND)=238.189 E(ANGL)=347.155 | | E(IMPR)=84.926 E(VDW )=21.947 E(CDIH)=36.829 E(NOE )=118.839 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965814 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1513.538 E(kin)=658.257 temperature=820.942 | | Etotal =855.281 grad(E)=87.101 E(BOND)=238.189 E(ANGL)=347.155 | | E(IMPR)=84.926 E(VDW )=29.343 E(CDIH)=36.829 E(NOE )=118.839 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1333.581 E(kin)=656.185 temperature=818.357 | | Etotal =677.396 grad(E)=77.934 E(BOND)=180.923 E(ANGL)=319.769 | | E(IMPR)=76.825 E(VDW )=13.890 E(CDIH)=11.638 E(NOE )=74.352 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02295 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1337.672 E(kin)=656.185 temperature=818.357 | | Etotal =681.487 grad(E)=77.937 E(BOND)=180.923 E(ANGL)=319.769 | | E(IMPR)=76.825 E(VDW )=17.981 E(CDIH)=11.638 E(NOE )=74.352 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1344.458 E(kin)=613.517 temperature=765.144 | | Etotal =730.941 grad(E)=85.520 E(BOND)=225.152 E(ANGL)=297.351 | | E(IMPR)=78.749 E(VDW )=17.758 E(CDIH)=45.914 E(NOE )=66.019 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02019 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1349.656 E(kin)=613.517 temperature=765.144 | | Etotal =736.139 grad(E)=85.522 E(BOND)=225.152 E(ANGL)=297.351 | | E(IMPR)=78.749 E(VDW )=22.955 E(CDIH)=45.914 E(NOE )=66.019 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1232.782 E(kin)=586.764 temperature=731.779 | | Etotal =646.018 grad(E)=75.681 E(BOND)=177.339 E(ANGL)=294.138 | | E(IMPR)=68.523 E(VDW )=16.464 E(CDIH)=28.430 E(NOE )=61.123 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04540 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1237.246 E(kin)=586.764 temperature=731.779 | | Etotal =650.482 grad(E)=75.686 E(BOND)=177.339 E(ANGL)=294.138 | | E(IMPR)=68.523 E(VDW )=20.928 E(CDIH)=28.430 E(NOE )=61.123 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1186.115 E(kin)=524.104 temperature=653.633 | | Etotal =662.011 grad(E)=75.988 E(BOND)=187.241 E(ANGL)=301.816 | | E(IMPR)=56.495 E(VDW )=36.022 E(CDIH)=32.426 E(NOE )=48.011 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00559 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1197.145 E(kin)=524.104 temperature=653.633 | | Etotal =673.041 grad(E)=75.994 E(BOND)=187.241 E(ANGL)=301.816 | | E(IMPR)=56.495 E(VDW )=47.052 E(CDIH)=32.426 E(NOE )=48.011 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1084.835 E(kin)=490.379 temperature=611.573 | | Etotal =594.456 grad(E)=73.487 E(BOND)=176.232 E(ANGL)=246.114 | | E(IMPR)=59.330 E(VDW )=18.669 E(CDIH)=19.588 E(NOE )=74.524 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01929 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1089.375 E(kin)=490.379 temperature=611.573 | | Etotal =598.996 grad(E)=73.483 E(BOND)=176.232 E(ANGL)=246.114 | | E(IMPR)=59.330 E(VDW )=23.209 E(CDIH)=19.588 E(NOE )=74.524 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1013.318 E(kin)=430.564 temperature=536.976 | | Etotal =582.754 grad(E)=76.496 E(BOND)=162.732 E(ANGL)=227.544 | | E(IMPR)=78.445 E(VDW )=18.411 E(CDIH)=14.117 E(NOE )=81.505 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976319 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1017.123 E(kin)=430.564 temperature=536.976 | | Etotal =586.559 grad(E)=76.504 E(BOND)=162.732 E(ANGL)=227.544 | | E(IMPR)=78.445 E(VDW )=22.217 E(CDIH)=14.117 E(NOE )=81.505 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=953.752 E(kin)=389.148 temperature=485.323 | | Etotal =564.604 grad(E)=76.599 E(BOND)=133.026 E(ANGL)=221.823 | | E(IMPR)=75.518 E(VDW )=28.965 E(CDIH)=40.325 E(NOE )=64.948 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970647 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=960.127 E(kin)=389.148 temperature=485.323 | | Etotal =570.979 grad(E)=76.602 E(BOND)=133.026 E(ANGL)=221.823 | | E(IMPR)=75.518 E(VDW )=35.340 E(CDIH)=40.325 E(NOE )=64.948 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=853.486 E(kin)=364.614 temperature=454.726 | | Etotal =488.872 grad(E)=66.543 E(BOND)=139.962 E(ANGL)=183.500 | | E(IMPR)=47.457 E(VDW )=21.595 E(CDIH)=6.866 E(NOE )=89.492 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01050 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=856.822 E(kin)=364.614 temperature=454.726 | | Etotal =492.208 grad(E)=66.556 E(BOND)=139.962 E(ANGL)=183.500 | | E(IMPR)=47.457 E(VDW )=24.931 E(CDIH)=6.866 E(NOE )=89.492 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=777.347 E(kin)=321.327 temperature=400.741 | | Etotal =456.021 grad(E)=66.441 E(BOND)=132.580 E(ANGL)=172.394 | | E(IMPR)=45.132 E(VDW )=25.222 E(CDIH)=10.084 E(NOE )=70.609 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00185 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=781.344 E(kin)=321.327 temperature=400.741 | | Etotal =460.018 grad(E)=66.437 E(BOND)=132.580 E(ANGL)=172.394 | | E(IMPR)=45.132 E(VDW )=29.218 E(CDIH)=10.084 E(NOE )=70.609 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=689.199 E(kin)=265.212 temperature=330.758 | | Etotal =423.987 grad(E)=63.008 E(BOND)=111.263 E(ANGL)=166.349 | | E(IMPR)=47.037 E(VDW )=26.862 E(CDIH)=17.542 E(NOE )=54.933 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.945022 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=693.900 E(kin)=265.212 temperature=330.758 | | Etotal =428.688 grad(E)=63.033 E(BOND)=111.263 E(ANGL)=166.349 | | E(IMPR)=47.037 E(VDW )=31.563 E(CDIH)=17.542 E(NOE )=54.933 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=593.837 E(kin)=225.251 temperature=280.921 | | Etotal =368.586 grad(E)=55.608 E(BOND)=88.400 E(ANGL)=137.508 | | E(IMPR)=41.280 E(VDW )=19.750 E(CDIH)=10.219 E(NOE )=71.428 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.936403 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=594.873 E(kin)=225.251 temperature=280.921 | | Etotal =369.622 grad(E)=55.618 E(BOND)=88.400 E(ANGL)=137.508 | | E(IMPR)=41.280 E(VDW )=20.786 E(CDIH)=10.219 E(NOE )=71.428 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.583 E(kin)=194.680 temperature=242.794 | | Etotal =322.904 grad(E)=51.850 E(BOND)=74.799 E(ANGL)=131.007 | | E(IMPR)=31.230 E(VDW )=17.429 E(CDIH)=8.525 E(NOE )=59.914 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971175 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=518.036 E(kin)=194.680 temperature=242.794 | | Etotal =323.356 grad(E)=51.855 E(BOND)=74.799 E(ANGL)=131.007 | | E(IMPR)=31.230 E(VDW )=17.882 E(CDIH)=8.525 E(NOE )=59.914 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=430.846 E(kin)=147.464 temperature=183.909 | | Etotal =283.382 grad(E)=48.189 E(BOND)=63.007 E(ANGL)=106.336 | | E(IMPR)=24.999 E(VDW )=12.419 E(CDIH)=14.720 E(NOE )=61.901 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.919546 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=429.496 E(kin)=147.464 temperature=183.909 | | Etotal =282.032 grad(E)=48.215 E(BOND)=63.007 E(ANGL)=106.336 | | E(IMPR)=24.999 E(VDW )=11.069 E(CDIH)=14.720 E(NOE )=61.901 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=354.203 E(kin)=121.649 temperature=151.713 | | Etotal =232.554 grad(E)=41.775 E(BOND)=53.385 E(ANGL)=77.102 | | E(IMPR)=16.952 E(VDW )=7.008 E(CDIH)=11.421 E(NOE )=66.685 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01142 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=352.409 E(kin)=121.649 temperature=151.713 | | Etotal =230.760 grad(E)=41.763 E(BOND)=53.385 E(ANGL)=77.102 | | E(IMPR)=16.952 E(VDW )=5.214 E(CDIH)=11.421 E(NOE )=66.685 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.759 E(kin)=81.884 temperature=102.121 | | Etotal =178.875 grad(E)=33.070 E(BOND)=30.371 E(ANGL)=60.890 | | E(IMPR)=12.012 E(VDW )=5.464 E(CDIH)=13.014 E(NOE )=57.124 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02121 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =127.947 grad(E)=3.404 E(BOND)=4.566 E(ANGL)=21.880 | | E(IMPR)=4.165 E(VDW )=25.993 E(CDIH)=11.835 E(NOE )=59.509 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =122.053 grad(E)=1.798 E(BOND)=4.306 E(ANGL)=21.516 | | E(IMPR)=3.216 E(VDW )=21.635 E(CDIH)=11.484 E(NOE )=59.895 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =119.176 grad(E)=1.580 E(BOND)=4.450 E(ANGL)=21.399 | | E(IMPR)=3.003 E(VDW )=18.665 E(CDIH)=11.775 E(NOE )=59.884 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =117.254 grad(E)=1.386 E(BOND)=4.634 E(ANGL)=20.478 | | E(IMPR)=2.916 E(VDW )=17.293 E(CDIH)=12.588 E(NOE )=59.345 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =116.130 grad(E)=1.160 E(BOND)=4.482 E(ANGL)=19.793 | | E(IMPR)=2.773 E(VDW )=17.052 E(CDIH)=12.633 E(NOE )=59.396 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =115.165 grad(E)=0.777 E(BOND)=4.467 E(ANGL)=19.390 | | E(IMPR)=2.729 E(VDW )=16.528 E(CDIH)=12.214 E(NOE )=59.836 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =114.423 grad(E)=0.916 E(BOND)=4.269 E(ANGL)=19.356 | | E(IMPR)=2.729 E(VDW )=15.574 E(CDIH)=11.985 E(NOE )=60.510 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =113.752 grad(E)=0.908 E(BOND)=4.309 E(ANGL)=19.518 | | E(IMPR)=2.653 E(VDW )=14.820 E(CDIH)=11.938 E(NOE )=60.515 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =113.181 grad(E)=0.859 E(BOND)=4.156 E(ANGL)=18.997 | | E(IMPR)=2.621 E(VDW )=14.772 E(CDIH)=11.704 E(NOE )=60.930 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =112.535 grad(E)=0.709 E(BOND)=4.082 E(ANGL)=18.561 | | E(IMPR)=2.595 E(VDW )=14.216 E(CDIH)=11.926 E(NOE )=61.155 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =112.216 grad(E)=0.579 E(BOND)=4.099 E(ANGL)=18.363 | | E(IMPR)=2.688 E(VDW )=14.022 E(CDIH)=12.064 E(NOE )=60.979 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =111.901 grad(E)=0.782 E(BOND)=4.238 E(ANGL)=18.620 | | E(IMPR)=2.699 E(VDW )=13.748 E(CDIH)=11.860 E(NOE )=60.736 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =111.602 grad(E)=0.623 E(BOND)=4.173 E(ANGL)=18.892 | | E(IMPR)=2.781 E(VDW )=13.476 E(CDIH)=11.918 E(NOE )=60.362 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =111.366 grad(E)=0.763 E(BOND)=4.194 E(ANGL)=18.894 | | E(IMPR)=2.776 E(VDW )=13.108 E(CDIH)=12.386 E(NOE )=60.009 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =111.173 grad(E)=0.466 E(BOND)=4.105 E(ANGL)=18.957 | | E(IMPR)=2.772 E(VDW )=13.156 E(CDIH)=12.308 E(NOE )=59.874 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =110.997 grad(E)=0.303 E(BOND)=4.080 E(ANGL)=18.795 | | E(IMPR)=2.720 E(VDW )=13.230 E(CDIH)=12.231 E(NOE )=59.942 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =110.893 grad(E)=0.313 E(BOND)=4.003 E(ANGL)=18.653 | | E(IMPR)=2.747 E(VDW )=13.300 E(CDIH)=12.314 E(NOE )=59.876 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =110.800 grad(E)=0.378 E(BOND)=3.957 E(ANGL)=18.455 | | E(IMPR)=2.695 E(VDW )=13.447 E(CDIH)=12.163 E(NOE )=60.082 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =110.702 grad(E)=0.421 E(BOND)=4.020 E(ANGL)=18.499 | | E(IMPR)=2.672 E(VDW )=13.496 E(CDIH)=12.007 E(NOE )=60.008 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =110.597 grad(E)=0.234 E(BOND)=4.054 E(ANGL)=18.580 | | E(IMPR)=2.699 E(VDW )=13.353 E(CDIH)=12.126 E(NOE )=59.783 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =110.516 grad(E)=0.325 E(BOND)=4.093 E(ANGL)=18.564 | | E(IMPR)=2.676 E(VDW )=13.232 E(CDIH)=12.164 E(NOE )=59.788 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.442 grad(E)=0.442 E(BOND)=4.023 E(ANGL)=18.411 | | E(IMPR)=2.670 E(VDW )=13.289 E(CDIH)=12.050 E(NOE )=59.999 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.383 grad(E)=0.294 E(BOND)=3.977 E(ANGL)=18.334 | | E(IMPR)=2.660 E(VDW )=13.305 E(CDIH)=12.072 E(NOE )=60.036 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.328 grad(E)=0.243 E(BOND)=3.960 E(ANGL)=18.215 | | E(IMPR)=2.678 E(VDW )=13.348 E(CDIH)=12.149 E(NOE )=59.977 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.269 grad(E)=0.300 E(BOND)=3.898 E(ANGL)=18.170 | | E(IMPR)=2.675 E(VDW )=13.433 E(CDIH)=12.022 E(NOE )=60.071 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.183 grad(E)=0.381 E(BOND)=3.912 E(ANGL)=18.309 | | E(IMPR)=2.681 E(VDW )=13.490 E(CDIH)=12.070 E(NOE )=59.720 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.059 grad(E)=0.423 E(BOND)=3.985 E(ANGL)=18.492 | | E(IMPR)=2.777 E(VDW )=13.554 E(CDIH)=12.246 E(NOE )=59.004 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =109.966 grad(E)=0.345 E(BOND)=3.906 E(ANGL)=18.445 | | E(IMPR)=2.769 E(VDW )=13.575 E(CDIH)=12.203 E(NOE )=59.070 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =109.845 grad(E)=0.422 E(BOND)=3.799 E(ANGL)=18.265 | | E(IMPR)=2.819 E(VDW )=13.570 E(CDIH)=12.117 E(NOE )=59.275 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.707 grad(E)=0.500 E(BOND)=3.812 E(ANGL)=18.098 | | E(IMPR)=2.867 E(VDW )=13.614 E(CDIH)=12.406 E(NOE )=58.909 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =109.585 grad(E)=0.391 E(BOND)=3.930 E(ANGL)=18.343 | | E(IMPR)=2.832 E(VDW )=13.549 E(CDIH)=12.447 E(NOE )=58.485 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.420 grad(E)=0.386 E(BOND)=3.922 E(ANGL)=18.520 | | E(IMPR)=2.792 E(VDW )=13.583 E(CDIH)=12.185 E(NOE )=58.418 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =109.292 grad(E)=0.412 E(BOND)=3.806 E(ANGL)=18.670 | | E(IMPR)=2.827 E(VDW )=13.609 E(CDIH)=12.194 E(NOE )=58.186 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =109.196 grad(E)=0.293 E(BOND)=3.714 E(ANGL)=18.481 | | E(IMPR)=2.750 E(VDW )=13.775 E(CDIH)=12.171 E(NOE )=58.304 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.102 grad(E)=0.314 E(BOND)=3.727 E(ANGL)=18.395 | | E(IMPR)=2.773 E(VDW )=13.827 E(CDIH)=12.086 E(NOE )=58.293 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =108.991 grad(E)=0.388 E(BOND)=3.791 E(ANGL)=18.295 | | E(IMPR)=2.806 E(VDW )=13.917 E(CDIH)=12.399 E(NOE )=57.783 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =108.818 grad(E)=0.508 E(BOND)=3.805 E(ANGL)=18.152 | | E(IMPR)=2.877 E(VDW )=13.894 E(CDIH)=12.810 E(NOE )=57.280 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =108.660 grad(E)=0.342 E(BOND)=3.795 E(ANGL)=18.131 | | E(IMPR)=2.815 E(VDW )=13.974 E(CDIH)=12.932 E(NOE )=57.012 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =108.534 grad(E)=0.413 E(BOND)=3.738 E(ANGL)=18.265 | | E(IMPR)=2.864 E(VDW )=14.120 E(CDIH)=13.068 E(NOE )=56.479 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =108.420 grad(E)=0.421 E(BOND)=3.713 E(ANGL)=18.420 | | E(IMPR)=2.902 E(VDW )=14.119 E(CDIH)=13.086 E(NOE )=56.181 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.031 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.031 E(NOE)= 39.041 NOEPRI: RMS diff. = 0.081, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.081, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.814195E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.088 Energy= 0.015 C= 1.000 Equil= -70.065 Delta= -6.977 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 162.658 Energy= 0.009 C= 1.000 Equil= 147.356 Delta= -5.302 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.640 Energy= 0.038 C= 1.000 Equil= -31.762 Delta= -11.122 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 2.992 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.99157 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.369479E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.494 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.493784 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.365 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.364993 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_57.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_57.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 58.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 464245247. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.23897 0.07427 -0.01815 ang. mom. [amu A/ps] : -8423.91480 28304.03020 -95816.48022 kin. ener. [Kcal/mol] : 2.02369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1489.275 E(kin)=709.747 temperature=885.157 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1963.282 E(kin)=775.162 temperature=966.739 | | Etotal =1188.120 grad(E)=57.613 E(BOND)=222.130 E(ANGL)=387.155 | | E(IMPR)=115.193 E(VDW )=10.644 E(CDIH)=142.580 E(NOE )=310.419 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1854.372 E(kin)=819.669 temperature=1022.245 | | Etotal =1034.703 grad(E)=55.426 E(BOND)=210.063 E(ANGL)=339.330 | | E(IMPR)=83.445 E(VDW )=12.883 E(CDIH)=96.133 E(NOE )=292.850 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1786.228 E(kin)=818.600 temperature=1020.912 | | Etotal =967.628 grad(E)=54.178 E(BOND)=185.729 E(ANGL)=351.782 | | E(IMPR)=105.474 E(VDW )=15.586 E(CDIH)=77.251 E(NOE )=231.806 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1745.956 E(kin)=811.351 temperature=1011.873 | | Etotal =934.604 grad(E)=55.109 E(BOND)=202.027 E(ANGL)=331.755 | | E(IMPR)=105.036 E(VDW )=17.410 E(CDIH)=78.627 E(NOE )=199.748 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1687.175 E(kin)=755.471 temperature=942.181 | | Etotal =931.704 grad(E)=56.741 E(BOND)=208.334 E(ANGL)=352.510 | | E(IMPR)=106.902 E(VDW )=15.995 E(CDIH)=80.435 E(NOE )=167.528 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1615.786 E(kin)=788.164 temperature=982.955 | | Etotal =827.621 grad(E)=54.023 E(BOND)=186.253 E(ANGL)=289.723 | | E(IMPR)=85.699 E(VDW )=18.715 E(CDIH)=77.003 E(NOE )=170.228 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1658.142 E(kin)=810.268 temperature=1010.521 | | Etotal =847.874 grad(E)=53.747 E(BOND)=185.243 E(ANGL)=330.599 | | E(IMPR)=88.152 E(VDW )=19.869 E(CDIH)=88.999 E(NOE )=135.012 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1678.099 E(kin)=795.185 temperature=991.711 | | Etotal =882.914 grad(E)=52.998 E(BOND)=183.372 E(ANGL)=339.641 | | E(IMPR)=112.610 E(VDW )=22.182 E(CDIH)=91.880 E(NOE )=133.230 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1722.227 E(kin)=806.964 temperature=1006.401 | | Etotal =915.263 grad(E)=53.629 E(BOND)=202.388 E(ANGL)=377.404 | | E(IMPR)=115.741 E(VDW )=23.529 E(CDIH)=87.272 E(NOE )=108.929 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1735.322 E(kin)=827.006 temperature=1031.397 | | Etotal =908.315 grad(E)=55.618 E(BOND)=199.419 E(ANGL)=385.550 | | E(IMPR)=105.242 E(VDW )=23.512 E(CDIH)=96.158 E(NOE )=98.435 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1702.726 E(kin)=790.572 temperature=985.958 | | Etotal =912.154 grad(E)=53.996 E(BOND)=218.743 E(ANGL)=384.571 | | E(IMPR)=84.324 E(VDW )=22.588 E(CDIH)=92.721 E(NOE )=109.208 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1708.285 E(kin)=798.553 temperature=995.912 | | Etotal =909.731 grad(E)=55.276 E(BOND)=195.323 E(ANGL)=400.718 | | E(IMPR)=96.631 E(VDW )=22.081 E(CDIH)=86.729 E(NOE )=108.250 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1695.924 E(kin)=808.558 temperature=1008.389 | | Etotal =887.366 grad(E)=53.562 E(BOND)=196.035 E(ANGL)=364.168 | | E(IMPR)=82.736 E(VDW )=18.869 E(CDIH)=100.360 E(NOE )=125.197 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1652.374 E(kin)=782.570 temperature=975.978 | | Etotal =869.804 grad(E)=55.119 E(BOND)=197.647 E(ANGL)=360.679 | | E(IMPR)=87.474 E(VDW )=18.493 E(CDIH)=91.145 E(NOE )=114.365 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1685.431 E(kin)=792.339 temperature=988.161 | | Etotal =893.092 grad(E)=53.565 E(BOND)=187.476 E(ANGL)=401.312 | | E(IMPR)=73.945 E(VDW )=15.798 E(CDIH)=99.455 E(NOE )=115.106 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1653.209 E(kin)=791.865 temperature=987.570 | | Etotal =861.344 grad(E)=54.846 E(BOND)=212.620 E(ANGL)=304.899 | | E(IMPR)=101.109 E(VDW )=15.487 E(CDIH)=113.513 E(NOE )=113.717 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1606.333 E(kin)=835.515 temperature=1042.008 | | Etotal =770.818 grad(E)=52.645 E(BOND)=198.759 E(ANGL)=270.648 | | E(IMPR)=69.973 E(VDW )=15.276 E(CDIH)=117.003 E(NOE )=99.157 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1694.374 E(kin)=750.413 temperature=935.874 | | Etotal =943.961 grad(E)=57.660 E(BOND)=208.578 E(ANGL)=401.513 | | E(IMPR)=94.946 E(VDW )=14.154 E(CDIH)=129.005 E(NOE )=95.764 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1682.386 E(kin)=777.042 temperature=969.083 | | Etotal =905.345 grad(E)=56.601 E(BOND)=227.733 E(ANGL)=323.519 | | E(IMPR)=98.564 E(VDW )=14.110 E(CDIH)=118.641 E(NOE )=122.779 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1668.149 E(kin)=815.841 temperature=1017.471 | | Etotal =852.309 grad(E)=55.183 E(BOND)=198.715 E(ANGL)=342.348 | | E(IMPR)=83.714 E(VDW )=14.424 E(CDIH)=100.212 E(NOE )=112.896 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1629.675 E(kin)=814.609 temperature=1015.935 | | Etotal =815.067 grad(E)=53.039 E(BOND)=196.783 E(ANGL)=310.343 | | E(IMPR)=76.929 E(VDW )=14.862 E(CDIH)=109.640 E(NOE )=106.510 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1698.854 E(kin)=805.910 temperature=1005.086 | | Etotal =892.944 grad(E)=54.627 E(BOND)=193.490 E(ANGL)=376.313 | | E(IMPR)=111.708 E(VDW )=17.562 E(CDIH)=101.129 E(NOE )=92.742 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1677.066 E(kin)=831.354 temperature=1036.819 | | Etotal =845.712 grad(E)=55.884 E(BOND)=203.129 E(ANGL)=335.275 | | E(IMPR)=72.764 E(VDW )=19.909 E(CDIH)=100.485 E(NOE )=114.151 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1665.071 E(kin)=831.213 temperature=1036.643 | | Etotal =833.859 grad(E)=52.032 E(BOND)=203.392 E(ANGL)=334.605 | | E(IMPR)=80.495 E(VDW )=22.402 E(CDIH)=102.678 E(NOE )=90.286 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1576.287 E(kin)=791.262 temperature=986.818 | | Etotal =785.025 grad(E)=52.423 E(BOND)=184.732 E(ANGL)=345.965 | | E(IMPR)=83.052 E(VDW )=26.243 E(CDIH)=106.514 E(NOE )=38.519 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1566.924 E(kin)=839.669 temperature=1047.188 | | Etotal =727.256 grad(E)=50.488 E(BOND)=159.384 E(ANGL)=345.087 | | E(IMPR)=72.867 E(VDW )=27.432 E(CDIH)=70.287 E(NOE )=52.198 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1565.436 E(kin)=786.289 temperature=980.616 | | Etotal =779.147 grad(E)=56.892 E(BOND)=214.983 E(ANGL)=376.181 | | E(IMPR)=61.430 E(VDW )=27.915 E(CDIH)=49.388 E(NOE )=49.250 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1513.249 E(kin)=772.228 temperature=963.080 | | Etotal =741.021 grad(E)=53.627 E(BOND)=205.802 E(ANGL)=341.288 | | E(IMPR)=95.387 E(VDW )=26.197 E(CDIH)=43.749 E(NOE )=28.599 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1524.121 E(kin)=792.746 temperature=988.669 | | Etotal =731.374 grad(E)=53.711 E(BOND)=180.939 E(ANGL)=342.141 | | E(IMPR)=107.776 E(VDW )=25.160 E(CDIH)=46.573 E(NOE )=28.786 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1516.974 E(kin)=780.854 temperature=973.838 | | Etotal =736.120 grad(E)=55.492 E(BOND)=182.169 E(ANGL)=369.509 | | E(IMPR)=78.518 E(VDW )=23.488 E(CDIH)=56.705 E(NOE )=25.731 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1493.705 E(kin)=822.282 temperature=1025.505 | | Etotal =671.423 grad(E)=53.336 E(BOND)=154.650 E(ANGL)=344.865 | | E(IMPR)=67.935 E(VDW )=22.695 E(CDIH)=49.352 E(NOE )=31.927 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1470.868 E(kin)=773.214 temperature=964.309 | | Etotal =697.654 grad(E)=53.778 E(BOND)=178.422 E(ANGL)=329.265 | | E(IMPR)=106.416 E(VDW )=24.384 E(CDIH)=36.511 E(NOE )=22.658 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1554.869 E(kin)=836.163 temperature=1042.817 | | Etotal =718.706 grad(E)=52.851 E(BOND)=172.506 E(ANGL)=369.698 | | E(IMPR)=85.063 E(VDW )=25.188 E(CDIH)=33.159 E(NOE )=33.091 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1532.578 E(kin)=770.030 temperature=960.339 | | Etotal =762.548 grad(E)=55.234 E(BOND)=211.317 E(ANGL)=341.747 | | E(IMPR)=85.646 E(VDW )=30.116 E(CDIH)=61.872 E(NOE )=31.850 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1627.270 E(kin)=877.760 temperature=1094.694 | | Etotal =749.510 grad(E)=52.201 E(BOND)=193.492 E(ANGL)=346.749 | | E(IMPR)=101.915 E(VDW )=32.924 E(CDIH)=53.056 E(NOE )=21.373 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1566.144 E(kin)=768.045 temperature=957.863 | | Etotal =798.099 grad(E)=58.780 E(BOND)=214.812 E(ANGL)=376.886 | | E(IMPR)=104.783 E(VDW )=32.143 E(CDIH)=50.355 E(NOE )=19.120 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1571.767 E(kin)=811.363 temperature=1011.887 | | Etotal =760.404 grad(E)=56.377 E(BOND)=214.626 E(ANGL)=363.207 | | E(IMPR)=80.205 E(VDW )=33.904 E(CDIH)=47.398 E(NOE )=21.065 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1573.641 E(kin)=792.461 temperature=988.314 | | Etotal =781.180 grad(E)=57.124 E(BOND)=231.432 E(ANGL)=346.740 | | E(IMPR)=77.991 E(VDW )=38.583 E(CDIH)=47.417 E(NOE )=39.016 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1519.652 E(kin)=788.711 temperature=983.636 | | Etotal =730.941 grad(E)=58.324 E(BOND)=198.085 E(ANGL)=347.910 | | E(IMPR)=85.774 E(VDW )=40.502 E(CDIH)=28.089 E(NOE )=30.582 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1541.873 E(kin)=779.906 temperature=972.655 | | Etotal =761.967 grad(E)=54.096 E(BOND)=216.117 E(ANGL)=373.743 | | E(IMPR)=81.853 E(VDW )=43.988 E(CDIH)=28.663 E(NOE )=17.603 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1561.428 E(kin)=749.054 temperature=934.179 | | Etotal =812.374 grad(E)=60.418 E(BOND)=235.899 E(ANGL)=393.181 | | E(IMPR)=67.862 E(VDW )=49.988 E(CDIH)=37.247 E(NOE )=28.199 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1542.333 E(kin)=781.305 temperature=974.401 | | Etotal =761.028 grad(E)=57.366 E(BOND)=197.937 E(ANGL)=385.829 | | E(IMPR)=62.170 E(VDW )=48.101 E(CDIH)=50.779 E(NOE )=16.212 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1554.221 E(kin)=781.585 temperature=974.749 | | Etotal =772.636 grad(E)=57.294 E(BOND)=178.167 E(ANGL)=388.131 | | E(IMPR)=97.100 E(VDW )=49.549 E(CDIH)=46.324 E(NOE )=13.365 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1569.084 E(kin)=768.558 temperature=958.503 | | Etotal =800.526 grad(E)=56.813 E(BOND)=205.296 E(ANGL)=349.404 | | E(IMPR)=99.014 E(VDW )=45.047 E(CDIH)=50.289 E(NOE )=51.476 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1619.325 E(kin)=809.633 temperature=1009.729 | | Etotal =809.692 grad(E)=58.025 E(BOND)=196.397 E(ANGL)=391.141 | | E(IMPR)=75.660 E(VDW )=43.918 E(CDIH)=59.042 E(NOE )=43.534 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1627.022 E(kin)=793.249 temperature=989.296 | | Etotal =833.773 grad(E)=58.575 E(BOND)=243.534 E(ANGL)=365.856 | | E(IMPR)=79.563 E(VDW )=40.516 E(CDIH)=84.827 E(NOE )=19.478 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1608.571 E(kin)=812.925 temperature=1013.836 | | Etotal =795.645 grad(E)=58.355 E(BOND)=215.893 E(ANGL)=349.327 | | E(IMPR)=94.725 E(VDW )=41.305 E(CDIH)=70.776 E(NOE )=23.620 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1618.537 E(kin)=786.274 temperature=980.597 | | Etotal =832.263 grad(E)=60.172 E(BOND)=208.847 E(ANGL)=408.363 | | E(IMPR)=83.880 E(VDW )=38.017 E(CDIH)=75.639 E(NOE )=17.518 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1617.180 E(kin)=838.289 temperature=1045.468 | | Etotal =778.890 grad(E)=57.180 E(BOND)=217.653 E(ANGL)=342.756 | | E(IMPR)=87.762 E(VDW )=33.594 E(CDIH)=76.216 E(NOE )=20.910 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1577.337 E(kin)=772.577 temperature=963.515 | | Etotal =804.760 grad(E)=60.675 E(BOND)=228.952 E(ANGL)=367.202 | | E(IMPR)=80.296 E(VDW )=29.207 E(CDIH)=66.642 E(NOE )=32.461 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1586.470 E(kin)=836.748 temperature=1043.545 | | Etotal =749.722 grad(E)=56.572 E(BOND)=190.383 E(ANGL)=359.360 | | E(IMPR)=94.778 E(VDW )=27.288 E(CDIH)=54.374 E(NOE )=23.540 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1579.598 E(kin)=759.766 temperature=947.539 | | Etotal =819.831 grad(E)=59.887 E(BOND)=232.718 E(ANGL)=395.607 | | E(IMPR)=87.998 E(VDW )=26.240 E(CDIH)=52.380 E(NOE )=24.888 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1570.191 E(kin)=784.503 temperature=978.388 | | Etotal =785.689 grad(E)=59.316 E(BOND)=218.478 E(ANGL)=381.617 | | E(IMPR)=83.413 E(VDW )=24.875 E(CDIH)=48.053 E(NOE )=29.253 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1614.257 E(kin)=847.762 temperature=1057.283 | | Etotal =766.494 grad(E)=56.836 E(BOND)=206.186 E(ANGL)=362.561 | | E(IMPR)=77.464 E(VDW )=23.590 E(CDIH)=65.158 E(NOE )=31.536 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1575.380 E(kin)=798.023 temperature=995.250 | | Etotal =777.357 grad(E)=59.132 E(BOND)=222.047 E(ANGL)=345.666 | | E(IMPR)=92.424 E(VDW )=24.409 E(CDIH)=66.212 E(NOE )=26.599 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1583.973 E(kin)=806.524 temperature=1005.853 | | Etotal =777.449 grad(E)=58.450 E(BOND)=226.069 E(ANGL)=367.493 | | E(IMPR)=75.386 E(VDW )=22.194 E(CDIH)=61.486 E(NOE )=24.821 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1588.803 E(kin)=796.166 temperature=992.934 | | Etotal =792.636 grad(E)=58.566 E(BOND)=209.426 E(ANGL)=398.052 | | E(IMPR)=87.800 E(VDW )=21.171 E(CDIH)=49.260 E(NOE )=26.927 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1593.051 E(kin)=842.711 temperature=1050.983 | | Etotal =750.340 grad(E)=55.914 E(BOND)=195.371 E(ANGL)=342.523 | | E(IMPR)=103.692 E(VDW )=23.760 E(CDIH)=53.919 E(NOE )=31.074 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1581.799 E(kin)=811.385 temperature=1011.914 | | Etotal =770.415 grad(E)=57.842 E(BOND)=218.193 E(ANGL)=374.946 | | E(IMPR)=65.135 E(VDW )=24.608 E(CDIH)=64.619 E(NOE )=22.913 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1619.638 E(kin)=775.734 temperature=967.453 | | Etotal =843.903 grad(E)=59.111 E(BOND)=239.639 E(ANGL)=417.755 | | E(IMPR)=82.923 E(VDW )=26.723 E(CDIH)=55.258 E(NOE )=21.604 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1597.653 E(kin)=780.957 temperature=973.966 | | Etotal =816.697 grad(E)=60.141 E(BOND)=239.119 E(ANGL)=387.520 | | E(IMPR)=90.773 E(VDW )=28.611 E(CDIH)=49.485 E(NOE )=21.189 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1610.251 E(kin)=776.255 temperature=968.103 | | Etotal =833.996 grad(E)=60.950 E(BOND)=252.723 E(ANGL)=392.874 | | E(IMPR)=97.892 E(VDW )=30.475 E(CDIH)=44.919 E(NOE )=15.113 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1621.892 E(kin)=833.661 temperature=1039.696 | | Etotal =788.231 grad(E)=59.064 E(BOND)=239.142 E(ANGL)=377.974 | | E(IMPR)=65.737 E(VDW )=32.239 E(CDIH)=42.186 E(NOE )=30.953 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1621.083 E(kin)=805.397 temperature=1004.447 | | Etotal =815.686 grad(E)=61.955 E(BOND)=243.505 E(ANGL)=382.806 | | E(IMPR)=62.639 E(VDW )=32.817 E(CDIH)=59.224 E(NOE )=34.695 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1636.010 E(kin)=799.735 temperature=997.385 | | Etotal =836.275 grad(E)=59.808 E(BOND)=239.845 E(ANGL)=406.912 | | E(IMPR)=82.325 E(VDW )=34.503 E(CDIH)=52.883 E(NOE )=19.807 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1624.786 E(kin)=770.803 temperature=961.303 | | Etotal =853.983 grad(E)=61.681 E(BOND)=234.379 E(ANGL)=400.885 | | E(IMPR)=108.596 E(VDW )=40.402 E(CDIH)=35.782 E(NOE )=33.939 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1619.338 E(kin)=783.110 temperature=976.651 | | Etotal =836.229 grad(E)=61.324 E(BOND)=250.741 E(ANGL)=381.848 | | E(IMPR)=70.479 E(VDW )=47.225 E(CDIH)=56.440 E(NOE )=29.496 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1637.361 E(kin)=778.744 temperature=971.207 | | Etotal =858.617 grad(E)=63.216 E(BOND)=227.765 E(ANGL)=405.531 | | E(IMPR)=87.299 E(VDW )=51.515 E(CDIH)=48.578 E(NOE )=37.929 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1592.604 E(kin)=801.265 temperature=999.293 | | Etotal =791.339 grad(E)=63.104 E(BOND)=236.916 E(ANGL)=381.478 | | E(IMPR)=72.163 E(VDW )=47.465 E(CDIH)=41.912 E(NOE )=11.405 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1618.862 E(kin)=832.674 temperature=1038.465 | | Etotal =786.188 grad(E)=60.200 E(BOND)=263.845 E(ANGL)=342.924 | | E(IMPR)=83.350 E(VDW )=43.352 E(CDIH)=34.183 E(NOE )=18.535 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1593.656 E(kin)=789.341 temperature=984.422 | | Etotal =804.316 grad(E)=60.572 E(BOND)=279.905 E(ANGL)=359.379 | | E(IMPR)=64.179 E(VDW )=39.674 E(CDIH)=39.464 E(NOE )=21.714 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1616.500 E(kin)=757.986 temperature=945.318 | | Etotal =858.514 grad(E)=63.454 E(BOND)=246.707 E(ANGL)=439.280 | | E(IMPR)=70.411 E(VDW )=39.048 E(CDIH)=44.062 E(NOE )=19.006 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1589.454 E(kin)=830.181 temperature=1035.355 | | Etotal =759.274 grad(E)=59.590 E(BOND)=233.545 E(ANGL)=355.682 | | E(IMPR)=77.864 E(VDW )=38.860 E(CDIH)=35.864 E(NOE )=17.459 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1601.407 E(kin)=811.904 temperature=1012.562 | | Etotal =789.503 grad(E)=60.200 E(BOND)=238.021 E(ANGL)=344.064 | | E(IMPR)=97.505 E(VDW )=39.155 E(CDIH)=39.465 E(NOE )=31.293 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1623.899 E(kin)=813.218 temperature=1014.200 | | Etotal =810.681 grad(E)=60.003 E(BOND)=224.248 E(ANGL)=384.792 | | E(IMPR)=96.450 E(VDW )=41.493 E(CDIH)=43.213 E(NOE )=20.485 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1620.223 E(kin)=801.765 temperature=999.917 | | Etotal =818.458 grad(E)=61.062 E(BOND)=266.988 E(ANGL)=344.642 | | E(IMPR)=87.831 E(VDW )=42.416 E(CDIH)=43.202 E(NOE )=33.380 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1622.593 E(kin)=851.206 temperature=1061.577 | | Etotal =771.388 grad(E)=58.554 E(BOND)=220.435 E(ANGL)=366.227 | | E(IMPR)=73.434 E(VDW )=41.341 E(CDIH)=44.344 E(NOE )=25.607 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1618.623 E(kin)=816.801 temperature=1018.669 | | Etotal =801.822 grad(E)=58.041 E(BOND)=242.096 E(ANGL)=371.670 | | E(IMPR)=66.405 E(VDW )=37.555 E(CDIH)=50.230 E(NOE )=33.867 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1623.731 E(kin)=854.556 temperature=1065.755 | | Etotal =769.175 grad(E)=57.830 E(BOND)=239.817 E(ANGL)=321.850 | | E(IMPR)=92.880 E(VDW )=33.920 E(CDIH)=43.769 E(NOE )=36.938 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1627.002 E(kin)=826.525 temperature=1030.796 | | Etotal =800.477 grad(E)=58.131 E(BOND)=233.120 E(ANGL)=355.049 | | E(IMPR)=90.859 E(VDW )=30.466 E(CDIH)=42.740 E(NOE )=48.243 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1576.244 E(kin)=775.115 temperature=966.680 | | Etotal =801.129 grad(E)=61.757 E(BOND)=259.160 E(ANGL)=357.375 | | E(IMPR)=98.661 E(VDW )=29.974 E(CDIH)=46.063 E(NOE )=9.897 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1541.044 E(kin)=823.063 temperature=1026.478 | | Etotal =717.981 grad(E)=57.980 E(BOND)=240.434 E(ANGL)=326.358 | | E(IMPR)=76.239 E(VDW )=26.772 E(CDIH)=39.247 E(NOE )=8.931 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1543.269 E(kin)=813.674 temperature=1014.769 | | Etotal =729.596 grad(E)=58.438 E(BOND)=181.376 E(ANGL)=360.037 | | E(IMPR)=104.707 E(VDW )=26.141 E(CDIH)=43.981 E(NOE )=13.354 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1557.000 E(kin)=791.013 temperature=986.508 | | Etotal =765.987 grad(E)=59.102 E(BOND)=242.454 E(ANGL)=355.468 | | E(IMPR)=70.546 E(VDW )=25.695 E(CDIH)=47.560 E(NOE )=24.263 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1593.569 E(kin)=748.488 temperature=933.473 | | Etotal =845.081 grad(E)=64.009 E(BOND)=270.444 E(ANGL)=387.993 | | E(IMPR)=91.860 E(VDW )=23.234 E(CDIH)=41.491 E(NOE )=30.059 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1595.107 E(kin)=812.393 temperature=1013.172 | | Etotal =782.714 grad(E)=59.569 E(BOND)=238.067 E(ANGL)=342.249 | | E(IMPR)=101.645 E(VDW )=18.957 E(CDIH)=42.456 E(NOE )=39.340 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1623.080 E(kin)=762.555 temperature=951.016 | | Etotal =860.525 grad(E)=61.935 E(BOND)=226.591 E(ANGL)=427.090 | | E(IMPR)=96.392 E(VDW )=18.568 E(CDIH)=46.251 E(NOE )=45.634 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1618.677 E(kin)=750.538 temperature=936.029 | | Etotal =868.139 grad(E)=64.139 E(BOND)=251.934 E(ANGL)=388.655 | | E(IMPR)=121.528 E(VDW )=17.623 E(CDIH)=46.652 E(NOE )=41.747 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1625.887 E(kin)=857.112 temperature=1068.943 | | Etotal =768.775 grad(E)=58.510 E(BOND)=205.983 E(ANGL)=360.174 | | E(IMPR)=96.609 E(VDW )=18.441 E(CDIH)=48.260 E(NOE )=39.308 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1605.420 E(kin)=809.853 temperature=1010.003 | | Etotal =795.567 grad(E)=63.630 E(BOND)=242.231 E(ANGL)=393.642 | | E(IMPR)=76.198 E(VDW )=16.882 E(CDIH)=41.493 E(NOE )=25.120 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1548.785 E(kin)=826.980 temperature=1031.364 | | Etotal =721.805 grad(E)=61.654 E(BOND)=226.975 E(ANGL)=330.321 | | E(IMPR)=78.624 E(VDW )=17.385 E(CDIH)=45.316 E(NOE )=23.185 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1582.844 E(kin)=784.085 temperature=977.868 | | Etotal =798.759 grad(E)=63.411 E(BOND)=239.140 E(ANGL)=385.253 | | E(IMPR)=89.058 E(VDW )=18.603 E(CDIH)=41.962 E(NOE )=24.742 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1558.731 E(kin)=807.466 temperature=1007.027 | | Etotal =751.265 grad(E)=63.244 E(BOND)=252.166 E(ANGL)=343.996 | | E(IMPR)=69.986 E(VDW )=16.955 E(CDIH)=48.034 E(NOE )=20.128 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1579.144 E(kin)=790.931 temperature=986.405 | | Etotal =788.214 grad(E)=62.223 E(BOND)=234.261 E(ANGL)=369.842 | | E(IMPR)=104.740 E(VDW )=15.946 E(CDIH)=46.766 E(NOE )=16.659 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1549.617 E(kin)=782.671 temperature=976.104 | | Etotal =766.946 grad(E)=60.063 E(BOND)=227.516 E(ANGL)=340.635 | | E(IMPR)=100.657 E(VDW )=15.525 E(CDIH)=50.867 E(NOE )=31.746 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1595.634 E(kin)=792.397 temperature=988.233 | | Etotal =803.237 grad(E)=62.716 E(BOND)=260.439 E(ANGL)=387.815 | | E(IMPR)=70.005 E(VDW )=17.591 E(CDIH)=46.860 E(NOE )=20.527 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1606.296 E(kin)=763.372 temperature=952.036 | | Etotal =842.923 grad(E)=64.219 E(BOND)=252.105 E(ANGL)=417.394 | | E(IMPR)=81.112 E(VDW )=20.799 E(CDIH)=48.608 E(NOE )=22.904 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1592.024 E(kin)=816.853 temperature=1018.734 | | Etotal =775.171 grad(E)=59.924 E(BOND)=196.880 E(ANGL)=377.019 | | E(IMPR)=93.017 E(VDW )=20.258 E(CDIH)=56.151 E(NOE )=31.846 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1611.708 E(kin)=782.894 temperature=976.382 | | Etotal =828.815 grad(E)=65.428 E(BOND)=246.496 E(ANGL)=400.214 | | E(IMPR)=75.657 E(VDW )=18.496 E(CDIH)=54.035 E(NOE )=33.917 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1600.070 E(kin)=825.022 temperature=1028.922 | | Etotal =775.048 grad(E)=61.960 E(BOND)=229.599 E(ANGL)=380.928 | | E(IMPR)=78.096 E(VDW )=18.378 E(CDIH)=47.854 E(NOE )=20.194 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1599.691 E(kin)=776.155 temperature=967.978 | | Etotal =823.536 grad(E)=64.850 E(BOND)=255.351 E(ANGL)=376.522 | | E(IMPR)=79.989 E(VDW )=18.024 E(CDIH)=49.594 E(NOE )=44.055 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1580.263 E(kin)=792.731 temperature=988.651 | | Etotal =787.531 grad(E)=64.599 E(BOND)=260.440 E(ANGL)=368.688 | | E(IMPR)=71.350 E(VDW )=20.595 E(CDIH)=50.369 E(NOE )=16.089 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1610.976 E(kin)=813.753 temperature=1014.868 | | Etotal =797.223 grad(E)=65.363 E(BOND)=273.047 E(ANGL)=337.301 | | E(IMPR)=78.438 E(VDW )=20.937 E(CDIH)=55.738 E(NOE )=31.762 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1618.974 E(kin)=813.972 temperature=1015.141 | | Etotal =805.002 grad(E)=62.626 E(BOND)=256.686 E(ANGL)=356.192 | | E(IMPR)=69.804 E(VDW )=21.545 E(CDIH)=62.767 E(NOE )=38.009 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1601.465 E(kin)=827.866 temperature=1032.468 | | Etotal =773.599 grad(E)=63.547 E(BOND)=230.584 E(ANGL)=379.454 | | E(IMPR)=71.483 E(VDW )=21.063 E(CDIH)=47.716 E(NOE )=23.300 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1592.150 E(kin)=809.811 temperature=1009.951 | | Etotal =782.339 grad(E)=63.846 E(BOND)=268.073 E(ANGL)=355.512 | | E(IMPR)=86.923 E(VDW )=18.904 E(CDIH)=37.647 E(NOE )=15.280 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1597.014 E(kin)=782.237 temperature=975.563 | | Etotal =814.777 grad(E)=62.983 E(BOND)=239.010 E(ANGL)=405.622 | | E(IMPR)=81.815 E(VDW )=20.021 E(CDIH)=53.316 E(NOE )=14.994 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1588.623 E(kin)=847.155 temperature=1056.525 | | Etotal =741.468 grad(E)=60.208 E(BOND)=214.640 E(ANGL)=352.523 | | E(IMPR)=88.757 E(VDW )=20.212 E(CDIH)=45.646 E(NOE )=19.690 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1586.917 E(kin)=817.578 temperature=1019.638 | | Etotal =769.339 grad(E)=59.686 E(BOND)=247.223 E(ANGL)=344.961 | | E(IMPR)=82.691 E(VDW )=18.864 E(CDIH)=40.381 E(NOE )=35.219 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1584.214 E(kin)=737.096 temperature=919.266 | | Etotal =847.117 grad(E)=65.583 E(BOND)=247.730 E(ANGL)=444.505 | | E(IMPR)=83.441 E(VDW )=17.741 E(CDIH)=33.551 E(NOE )=20.149 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1562.074 E(kin)=789.086 temperature=984.104 | | Etotal =772.989 grad(E)=63.771 E(BOND)=250.497 E(ANGL)=370.759 | | E(IMPR)=81.754 E(VDW )=18.731 E(CDIH)=27.838 E(NOE )=23.410 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1552.544 E(kin)=769.661 temperature=959.878 | | Etotal =782.884 grad(E)=61.661 E(BOND)=255.064 E(ANGL)=349.351 | | E(IMPR)=94.218 E(VDW )=19.121 E(CDIH)=50.344 E(NOE )=14.786 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1549.447 E(kin)=850.071 temperature=1060.162 | | Etotal =699.376 grad(E)=60.606 E(BOND)=208.068 E(ANGL)=358.768 | | E(IMPR)=67.247 E(VDW )=20.079 E(CDIH)=35.179 E(NOE )=10.035 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1545.220 E(kin)=808.143 temperature=1007.871 | | Etotal =737.077 grad(E)=59.877 E(BOND)=247.798 E(ANGL)=348.650 | | E(IMPR)=74.614 E(VDW )=18.784 E(CDIH)=32.129 E(NOE )=15.103 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1546.631 E(kin)=813.849 temperature=1014.988 | | Etotal =732.781 grad(E)=62.646 E(BOND)=245.561 E(ANGL)=330.212 | | E(IMPR)=74.593 E(VDW )=16.406 E(CDIH)=32.819 E(NOE )=33.190 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1559.640 E(kin)=804.776 temperature=1003.673 | | Etotal =754.864 grad(E)=61.850 E(BOND)=257.304 E(ANGL)=369.194 | | E(IMPR)=59.202 E(VDW )=17.696 E(CDIH)=33.253 E(NOE )=18.215 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1549.797 E(kin)=818.346 temperature=1020.596 | | Etotal =731.451 grad(E)=61.618 E(BOND)=229.358 E(ANGL)=341.591 | | E(IMPR)=71.545 E(VDW )=19.247 E(CDIH)=39.878 E(NOE )=29.832 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1571.001 E(kin)=827.134 temperature=1031.556 | | Etotal =743.867 grad(E)=60.077 E(BOND)=219.133 E(ANGL)=376.153 | | E(IMPR)=76.163 E(VDW )=19.931 E(CDIH)=33.817 E(NOE )=18.671 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1616.879 E(kin)=763.020 temperature=951.597 | | Etotal =853.859 grad(E)=62.706 E(BOND)=254.642 E(ANGL)=420.350 | | E(IMPR)=94.215 E(VDW )=21.197 E(CDIH)=42.226 E(NOE )=21.229 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1617.479 E(kin)=781.443 temperature=974.573 | | Etotal =836.036 grad(E)=62.477 E(BOND)=225.057 E(ANGL)=429.053 | | E(IMPR)=91.156 E(VDW )=21.341 E(CDIH)=37.650 E(NOE )=31.779 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1589.909 E(kin)=813.530 temperature=1014.589 | | Etotal =776.379 grad(E)=63.462 E(BOND)=256.561 E(ANGL)=380.017 | | E(IMPR)=74.515 E(VDW )=18.872 E(CDIH)=32.197 E(NOE )=14.217 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1605.438 E(kin)=807.704 temperature=1007.324 | | Etotal =797.734 grad(E)=62.829 E(BOND)=247.107 E(ANGL)=370.595 | | E(IMPR)=116.375 E(VDW )=18.255 E(CDIH)=28.797 E(NOE )=16.605 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1590.202 E(kin)=781.292 temperature=974.384 | | Etotal =808.910 grad(E)=61.348 E(BOND)=252.459 E(ANGL)=359.997 | | E(IMPR)=129.110 E(VDW )=19.468 E(CDIH)=35.979 E(NOE )=11.897 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1579.162 E(kin)=831.196 temperature=1036.622 | | Etotal =747.965 grad(E)=58.569 E(BOND)=218.446 E(ANGL)=372.672 | | E(IMPR)=79.927 E(VDW )=18.960 E(CDIH)=39.047 E(NOE )=18.913 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1602.049 E(kin)=816.794 temperature=1018.660 | | Etotal =785.255 grad(E)=61.257 E(BOND)=245.036 E(ANGL)=364.872 | | E(IMPR)=99.699 E(VDW )=18.899 E(CDIH)=41.345 E(NOE )=15.404 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1568.463 E(kin)=818.986 temperature=1021.393 | | Etotal =749.478 grad(E)=61.040 E(BOND)=211.928 E(ANGL)=366.013 | | E(IMPR)=85.800 E(VDW )=18.932 E(CDIH)=38.456 E(NOE )=28.350 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1576.512 E(kin)=797.872 temperature=995.062 | | Etotal =778.640 grad(E)=60.485 E(BOND)=228.594 E(ANGL)=358.972 | | E(IMPR)=106.426 E(VDW )=16.461 E(CDIH)=46.118 E(NOE )=22.069 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1582.442 E(kin)=806.485 temperature=1005.804 | | Etotal =775.957 grad(E)=60.374 E(BOND)=245.434 E(ANGL)=386.704 | | E(IMPR)=72.847 E(VDW )=13.514 E(CDIH)=38.147 E(NOE )=19.311 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1614.006 E(kin)=812.099 temperature=1012.805 | | Etotal =801.907 grad(E)=61.812 E(BOND)=212.968 E(ANGL)=403.259 | | E(IMPR)=118.010 E(VDW )=12.887 E(CDIH)=39.538 E(NOE )=15.244 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1590.058 E(kin)=795.899 temperature=992.601 | | Etotal =794.159 grad(E)=62.289 E(BOND)=243.180 E(ANGL)=372.982 | | E(IMPR)=103.319 E(VDW )=13.982 E(CDIH)=44.122 E(NOE )=16.574 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1571.938 E(kin)=839.633 temperature=1047.143 | | Etotal =732.305 grad(E)=59.987 E(BOND)=215.768 E(ANGL)=381.688 | | E(IMPR)=64.101 E(VDW )=14.518 E(CDIH)=41.618 E(NOE )=14.611 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1577.002 E(kin)=805.116 temperature=1004.097 | | Etotal =771.886 grad(E)=63.174 E(BOND)=257.315 E(ANGL)=339.691 | | E(IMPR)=98.574 E(VDW )=15.609 E(CDIH)=44.314 E(NOE )=16.383 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1597.723 E(kin)=779.221 temperature=971.801 | | Etotal =818.502 grad(E)=65.607 E(BOND)=273.393 E(ANGL)=385.486 | | E(IMPR)=75.527 E(VDW )=15.805 E(CDIH)=44.372 E(NOE )=23.918 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1582.525 E(kin)=798.850 temperature=996.282 | | Etotal =783.675 grad(E)=62.986 E(BOND)=252.694 E(ANGL)=347.216 | | E(IMPR)=98.605 E(VDW )=14.884 E(CDIH)=54.114 E(NOE )=16.161 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1624.962 E(kin)=787.770 temperature=982.463 | | Etotal =837.192 grad(E)=61.121 E(BOND)=244.957 E(ANGL)=392.729 | | E(IMPR)=111.966 E(VDW )=14.721 E(CDIH)=53.358 E(NOE )=19.461 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1586.821 E(kin)=817.376 temperature=1019.387 | | Etotal =769.445 grad(E)=62.979 E(BOND)=252.477 E(ANGL)=341.860 | | E(IMPR)=98.780 E(VDW )=13.865 E(CDIH)=46.727 E(NOE )=15.737 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1600.229 E(kin)=824.117 temperature=1027.793 | | Etotal =776.112 grad(E)=63.848 E(BOND)=250.835 E(ANGL)=371.171 | | E(IMPR)=85.695 E(VDW )=14.594 E(CDIH)=33.648 E(NOE )=20.169 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1575.083 E(kin)=789.243 temperature=984.300 | | Etotal =785.840 grad(E)=59.547 E(BOND)=258.354 E(ANGL)=359.649 | | E(IMPR)=99.785 E(VDW )=14.609 E(CDIH)=39.462 E(NOE )=13.981 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1615.686 E(kin)=794.171 temperature=990.446 | | Etotal =821.514 grad(E)=64.335 E(BOND)=261.883 E(ANGL)=419.106 | | E(IMPR)=64.347 E(VDW )=15.415 E(CDIH)=46.625 E(NOE )=14.139 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1564.011 E(kin)=815.612 temperature=1017.187 | | Etotal =748.399 grad(E)=61.233 E(BOND)=237.193 E(ANGL)=358.858 | | E(IMPR)=78.272 E(VDW )=15.535 E(CDIH)=34.198 E(NOE )=24.343 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1588.289 E(kin)=790.775 temperature=986.211 | | Etotal =797.514 grad(E)=62.203 E(BOND)=232.468 E(ANGL)=421.427 | | E(IMPR)=77.478 E(VDW )=14.421 E(CDIH)=30.490 E(NOE )=21.230 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1564.644 E(kin)=776.241 temperature=968.085 | | Etotal =788.403 grad(E)=59.709 E(BOND)=221.793 E(ANGL)=397.281 | | E(IMPR)=104.297 E(VDW )=14.767 E(CDIH)=32.966 E(NOE )=17.299 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1572.535 E(kin)=818.909 temperature=1021.298 | | Etotal =753.626 grad(E)=59.770 E(BOND)=228.828 E(ANGL)=362.276 | | E(IMPR)=90.895 E(VDW )=14.578 E(CDIH)=32.467 E(NOE )=24.583 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1594.827 E(kin)=767.584 temperature=957.289 | | Etotal =827.242 grad(E)=63.922 E(BOND)=269.971 E(ANGL)=359.310 | | E(IMPR)=104.954 E(VDW )=14.662 E(CDIH)=53.803 E(NOE )=24.542 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1654.892 E(kin)=809.827 temperature=1009.971 | | Etotal =845.065 grad(E)=61.424 E(BOND)=216.436 E(ANGL)=453.992 | | E(IMPR)=69.731 E(VDW )=14.949 E(CDIH)=61.347 E(NOE )=28.610 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1609.859 E(kin)=834.973 temperature=1041.332 | | Etotal =774.886 grad(E)=63.513 E(BOND)=256.785 E(ANGL)=367.318 | | E(IMPR)=72.674 E(VDW )=15.792 E(CDIH)=42.030 E(NOE )=20.286 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1581.963 E(kin)=836.842 temperature=1043.663 | | Etotal =745.121 grad(E)=61.759 E(BOND)=231.901 E(ANGL)=355.990 | | E(IMPR)=96.329 E(VDW )=15.763 E(CDIH)=27.759 E(NOE )=17.379 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1591.453 E(kin)=806.617 temperature=1005.968 | | Etotal =784.836 grad(E)=62.132 E(BOND)=255.482 E(ANGL)=379.645 | | E(IMPR)=92.341 E(VDW )=16.299 E(CDIH)=23.235 E(NOE )=17.834 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1574.124 E(kin)=795.197 temperature=991.726 | | Etotal =778.927 grad(E)=61.803 E(BOND)=248.747 E(ANGL)=390.488 | | E(IMPR)=85.919 E(VDW )=17.406 E(CDIH)=17.050 E(NOE )=19.317 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1586.670 E(kin)=795.395 temperature=991.973 | | Etotal =791.275 grad(E)=61.549 E(BOND)=218.794 E(ANGL)=394.460 | | E(IMPR)=95.419 E(VDW )=17.791 E(CDIH)=34.167 E(NOE )=30.644 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1577.755 E(kin)=774.885 temperature=966.394 | | Etotal =802.869 grad(E)=64.773 E(BOND)=264.322 E(ANGL)=366.900 | | E(IMPR)=109.925 E(VDW )=17.537 E(CDIH)=32.597 E(NOE )=11.589 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1589.474 E(kin)=825.784 temperature=1029.873 | | Etotal =763.689 grad(E)=63.933 E(BOND)=264.465 E(ANGL)=353.184 | | E(IMPR)=73.738 E(VDW )=18.585 E(CDIH)=40.292 E(NOE )=13.425 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1569.842 E(kin)=788.166 temperature=982.957 | | Etotal =781.676 grad(E)=63.988 E(BOND)=243.841 E(ANGL)=399.443 | | E(IMPR)=65.159 E(VDW )=20.856 E(CDIH)=36.210 E(NOE )=16.166 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1574.729 E(kin)=849.100 temperature=1058.950 | | Etotal =725.629 grad(E)=61.299 E(BOND)=250.384 E(ANGL)=343.176 | | E(IMPR)=64.705 E(VDW )=20.023 E(CDIH)=37.537 E(NOE )=9.803 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1609.520 E(kin)=801.406 temperature=999.469 | | Etotal =808.115 grad(E)=61.469 E(BOND)=238.236 E(ANGL)=413.985 | | E(IMPR)=69.173 E(VDW )=19.865 E(CDIH)=47.045 E(NOE )=19.809 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1606.183 E(kin)=820.655 temperature=1023.476 | | Etotal =785.528 grad(E)=62.711 E(BOND)=245.696 E(ANGL)=386.862 | | E(IMPR)=82.524 E(VDW )=20.695 E(CDIH)=29.386 E(NOE )=20.363 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1593.901 E(kin)=767.670 temperature=957.396 | | Etotal =826.230 grad(E)=63.847 E(BOND)=289.651 E(ANGL)=376.144 | | E(IMPR)=91.216 E(VDW )=21.513 E(CDIH)=30.064 E(NOE )=17.641 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1598.066 E(kin)=795.312 temperature=991.869 | | Etotal =802.754 grad(E)=63.525 E(BOND)=236.352 E(ANGL)=403.274 | | E(IMPR)=79.592 E(VDW )=21.235 E(CDIH)=34.092 E(NOE )=28.210 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1608.165 E(kin)=833.187 temperature=1039.104 | | Etotal =774.978 grad(E)=63.750 E(BOND)=251.099 E(ANGL)=377.759 | | E(IMPR)=72.491 E(VDW )=18.563 E(CDIH)=32.843 E(NOE )=22.223 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1610.641 E(kin)=820.733 temperature=1023.573 | | Etotal =789.908 grad(E)=61.006 E(BOND)=239.095 E(ANGL)=376.343 | | E(IMPR)=84.806 E(VDW )=16.698 E(CDIH)=41.496 E(NOE )=31.471 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1592.547 E(kin)=811.512 temperature=1012.072 | | Etotal =781.035 grad(E)=64.939 E(BOND)=265.013 E(ANGL)=366.830 | | E(IMPR)=80.466 E(VDW )=15.558 E(CDIH)=34.826 E(NOE )=18.343 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1548.090 E(kin)=815.467 temperature=1017.006 | | Etotal =732.623 grad(E)=61.211 E(BOND)=234.018 E(ANGL)=362.239 | | E(IMPR)=78.807 E(VDW )=15.924 E(CDIH)=29.199 E(NOE )=12.437 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1592.371 E(kin)=779.018 temperature=971.548 | | Etotal =813.354 grad(E)=66.000 E(BOND)=294.918 E(ANGL)=357.382 | | E(IMPR)=88.628 E(VDW )=17.370 E(CDIH)=38.512 E(NOE )=16.543 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1607.814 E(kin)=762.566 temperature=951.030 | | Etotal =845.247 grad(E)=66.976 E(BOND)=292.050 E(ANGL)=398.021 | | E(IMPR)=81.455 E(VDW )=18.142 E(CDIH)=39.766 E(NOE )=15.814 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1608.187 E(kin)=815.580 temperature=1017.147 | | Etotal =792.606 grad(E)=63.068 E(BOND)=281.391 E(ANGL)=342.950 | | E(IMPR)=82.898 E(VDW )=16.604 E(CDIH)=48.120 E(NOE )=20.643 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1632.649 E(kin)=835.220 temperature=1041.640 | | Etotal =797.429 grad(E)=65.063 E(BOND)=254.305 E(ANGL)=346.498 | | E(IMPR)=96.700 E(VDW )=16.601 E(CDIH)=47.362 E(NOE )=35.963 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1590.765 E(kin)=813.196 temperature=1014.172 | | Etotal =777.569 grad(E)=62.440 E(BOND)=223.469 E(ANGL)=389.215 | | E(IMPR)=102.829 E(VDW )=16.197 E(CDIH)=34.784 E(NOE )=11.075 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1580.206 E(kin)=790.510 temperature=985.880 | | Etotal =789.696 grad(E)=62.697 E(BOND)=227.916 E(ANGL)=417.224 | | E(IMPR)=90.631 E(VDW )=15.561 E(CDIH)=25.628 E(NOE )=12.737 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1609.862 E(kin)=843.280 temperature=1051.692 | | Etotal =766.582 grad(E)=61.599 E(BOND)=234.052 E(ANGL)=402.101 | | E(IMPR)=76.543 E(VDW )=14.534 E(CDIH)=25.617 E(NOE )=13.735 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1597.406 E(kin)=812.151 temperature=1012.870 | | Etotal =785.255 grad(E)=63.067 E(BOND)=259.506 E(ANGL)=363.988 | | E(IMPR)=109.364 E(VDW )=14.390 E(CDIH)=26.525 E(NOE )=11.482 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1595.515 E(kin)=814.888 temperature=1016.283 | | Etotal =780.627 grad(E)=62.005 E(BOND)=279.103 E(ANGL)=358.886 | | E(IMPR)=68.338 E(VDW )=16.403 E(CDIH)=36.594 E(NOE )=21.302 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1597.045 E(kin)=757.217 temperature=944.359 | | Etotal =839.828 grad(E)=65.698 E(BOND)=275.630 E(ANGL)=400.843 | | E(IMPR)=89.745 E(VDW )=14.885 E(CDIH)=33.668 E(NOE )=25.056 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1615.105 E(kin)=809.774 temperature=1009.906 | | Etotal =805.330 grad(E)=64.960 E(BOND)=273.855 E(ANGL)=376.902 | | E(IMPR)=84.375 E(VDW )=17.096 E(CDIH)=31.961 E(NOE )=21.142 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1609.291 E(kin)=804.728 temperature=1003.612 | | Etotal =804.564 grad(E)=61.936 E(BOND)=273.530 E(ANGL)=372.561 | | E(IMPR)=86.338 E(VDW )=18.243 E(CDIH)=38.588 E(NOE )=15.304 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1579.112 E(kin)=819.474 temperature=1022.002 | | Etotal =759.638 grad(E)=63.463 E(BOND)=265.396 E(ANGL)=347.724 | | E(IMPR)=77.459 E(VDW )=19.810 E(CDIH)=35.776 E(NOE )=13.473 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1566.570 E(kin)=795.732 temperature=992.392 | | Etotal =770.838 grad(E)=62.287 E(BOND)=254.629 E(ANGL)=375.433 | | E(IMPR)=76.973 E(VDW )=19.782 E(CDIH)=37.938 E(NOE )=6.082 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1580.393 E(kin)=810.478 temperature=1010.784 | | Etotal =769.914 grad(E)=63.463 E(BOND)=266.928 E(ANGL)=359.384 | | E(IMPR)=79.938 E(VDW )=20.935 E(CDIH)=31.386 E(NOE )=11.344 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1614.169 E(kin)=769.602 temperature=959.805 | | Etotal =844.567 grad(E)=66.904 E(BOND)=283.019 E(ANGL)=402.715 | | E(IMPR)=88.524 E(VDW )=20.115 E(CDIH)=30.256 E(NOE )=19.939 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1621.363 E(kin)=788.953 temperature=983.938 | | Etotal =832.410 grad(E)=67.236 E(BOND)=302.319 E(ANGL)=393.341 | | E(IMPR)=69.993 E(VDW )=19.707 E(CDIH)=35.919 E(NOE )=11.132 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1592.682 E(kin)=823.134 temperature=1026.567 | | Etotal =769.549 grad(E)=62.887 E(BOND)=278.934 E(ANGL)=329.745 | | E(IMPR)=84.823 E(VDW )=21.268 E(CDIH)=40.425 E(NOE )=14.353 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1600.612 E(kin)=764.111 temperature=952.957 | | Etotal =836.501 grad(E)=65.065 E(BOND)=286.209 E(ANGL)=386.686 | | E(IMPR)=83.879 E(VDW )=22.214 E(CDIH)=33.555 E(NOE )=23.957 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1641.661 E(kin)=859.963 temperature=1072.499 | | Etotal =781.698 grad(E)=63.129 E(BOND)=281.834 E(ANGL)=335.936 | | E(IMPR)=75.173 E(VDW )=24.803 E(CDIH)=34.612 E(NOE )=29.340 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1629.466 E(kin)=832.762 temperature=1038.575 | | Etotal =796.704 grad(E)=65.028 E(BOND)=260.853 E(ANGL)=359.485 | | E(IMPR)=100.549 E(VDW )=25.139 E(CDIH)=27.145 E(NOE )=23.534 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1614.781 E(kin)=817.595 temperature=1019.659 | | Etotal =797.186 grad(E)=62.564 E(BOND)=245.838 E(ANGL)=391.161 | | E(IMPR)=90.084 E(VDW )=26.456 E(CDIH)=28.941 E(NOE )=14.707 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1655.017 E(kin)=771.953 temperature=962.737 | | Etotal =883.064 grad(E)=69.798 E(BOND)=336.682 E(ANGL)=385.069 | | E(IMPR)=87.472 E(VDW )=25.489 E(CDIH)=24.357 E(NOE )=23.994 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1652.230 E(kin)=818.350 temperature=1020.601 | | Etotal =833.880 grad(E)=66.597 E(BOND)=275.451 E(ANGL)=396.709 | | E(IMPR)=91.094 E(VDW )=22.977 E(CDIH)=29.058 E(NOE )=18.590 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1615.181 E(kin)=844.487 temperature=1053.197 | | Etotal =770.694 grad(E)=63.277 E(BOND)=240.454 E(ANGL)=373.521 | | E(IMPR)=84.442 E(VDW )=22.674 E(CDIH)=39.148 E(NOE )=10.455 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1630.408 E(kin)=759.498 temperature=947.205 | | Etotal =870.910 grad(E)=67.787 E(BOND)=277.596 E(ANGL)=438.658 | | E(IMPR)=80.359 E(VDW )=23.464 E(CDIH)=35.170 E(NOE )=15.662 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1642.421 E(kin)=824.543 temperature=1028.325 | | Etotal =817.878 grad(E)=65.464 E(BOND)=269.409 E(ANGL)=383.755 | | E(IMPR)=98.283 E(VDW )=22.143 E(CDIH)=28.176 E(NOE )=16.112 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1635.594 E(kin)=812.045 temperature=1012.737 | | Etotal =823.550 grad(E)=67.985 E(BOND)=302.637 E(ANGL)=379.837 | | E(IMPR)=82.677 E(VDW )=19.310 E(CDIH)=27.674 E(NOE )=11.415 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1585.810 E(kin)=775.979 temperature=967.759 | | Etotal =809.831 grad(E)=68.253 E(BOND)=286.690 E(ANGL)=372.757 | | E(IMPR)=82.835 E(VDW )=19.088 E(CDIH)=31.083 E(NOE )=17.378 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1622.761 E(kin)=830.352 temperature=1035.569 | | Etotal =792.409 grad(E)=65.226 E(BOND)=250.955 E(ANGL)=385.408 | | E(IMPR)=77.000 E(VDW )=19.890 E(CDIH)=45.560 E(NOE )=13.596 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1633.940 E(kin)=761.200 temperature=949.326 | | Etotal =872.740 grad(E)=69.570 E(BOND)=274.878 E(ANGL)=443.178 | | E(IMPR)=81.443 E(VDW )=21.262 E(CDIH)=40.685 E(NOE )=11.294 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1620.237 E(kin)=790.885 temperature=986.348 | | Etotal =829.352 grad(E)=69.403 E(BOND)=268.940 E(ANGL)=391.097 | | E(IMPR)=76.109 E(VDW )=22.646 E(CDIH)=57.348 E(NOE )=13.212 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1649.917 E(kin)=833.764 temperature=1039.825 | | Etotal =816.153 grad(E)=69.186 E(BOND)=291.169 E(ANGL)=367.833 | | E(IMPR)=69.221 E(VDW )=24.032 E(CDIH)=43.928 E(NOE )=19.970 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1622.031 E(kin)=807.369 temperature=1006.907 | | Etotal =814.661 grad(E)=69.764 E(BOND)=303.276 E(ANGL)=362.443 | | E(IMPR)=69.014 E(VDW )=24.139 E(CDIH)=46.599 E(NOE )=9.192 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1609.078 E(kin)=772.247 temperature=963.103 | | Etotal =836.832 grad(E)=68.386 E(BOND)=276.297 E(ANGL)=417.837 | | E(IMPR)=73.217 E(VDW )=23.102 E(CDIH)=38.432 E(NOE )=7.948 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1599.235 E(kin)=783.345 temperature=976.945 | | Etotal =815.889 grad(E)=69.007 E(BOND)=289.723 E(ANGL)=370.406 | | E(IMPR)=83.711 E(VDW )=23.018 E(CDIH)=39.181 E(NOE )=9.849 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1624.910 E(kin)=754.653 temperature=941.162 | | Etotal =870.257 grad(E)=70.251 E(BOND)=311.828 E(ANGL)=381.159 | | E(IMPR)=92.353 E(VDW )=23.411 E(CDIH)=44.564 E(NOE )=16.942 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1636.041 E(kin)=827.479 temperature=1031.986 | | Etotal =808.562 grad(E)=64.675 E(BOND)=247.795 E(ANGL)=382.360 | | E(IMPR)=111.114 E(VDW )=19.270 E(CDIH)=30.810 E(NOE )=17.212 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1617.114 E(kin)=766.906 temperature=956.442 | | Etotal =850.209 grad(E)=69.624 E(BOND)=272.717 E(ANGL)=404.315 | | E(IMPR)=95.136 E(VDW )=19.122 E(CDIH)=31.600 E(NOE )=27.318 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1633.925 E(kin)=808.789 temperature=1008.677 | | Etotal =825.135 grad(E)=66.617 E(BOND)=264.797 E(ANGL)=395.266 | | E(IMPR)=97.295 E(VDW )=19.713 E(CDIH)=28.159 E(NOE )=19.906 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1614.691 E(kin)=790.199 temperature=985.493 | | Etotal =824.492 grad(E)=70.520 E(BOND)=304.578 E(ANGL)=380.415 | | E(IMPR)=74.960 E(VDW )=18.399 E(CDIH)=32.635 E(NOE )=13.505 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1627.731 E(kin)=786.264 temperature=980.585 | | Etotal =841.467 grad(E)=68.475 E(BOND)=298.426 E(ANGL)=395.991 | | E(IMPR)=82.175 E(VDW )=18.708 E(CDIH)=31.061 E(NOE )=15.106 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1620.217 E(kin)=814.740 temperature=1016.098 | | Etotal =805.478 grad(E)=67.664 E(BOND)=278.121 E(ANGL)=379.358 | | E(IMPR)=75.361 E(VDW )=18.873 E(CDIH)=39.597 E(NOE )=14.167 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1626.973 E(kin)=816.420 temperature=1018.193 | | Etotal =810.553 grad(E)=68.063 E(BOND)=258.563 E(ANGL)=398.617 | | E(IMPR)=77.681 E(VDW )=19.307 E(CDIH)=37.707 E(NOE )=18.678 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1611.582 E(kin)=859.136 temperature=1071.467 | | Etotal =752.446 grad(E)=63.199 E(BOND)=227.724 E(ANGL)=368.738 | | E(IMPR)=71.756 E(VDW )=16.834 E(CDIH)=38.902 E(NOE )=28.491 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1625.457 E(kin)=787.651 temperature=982.315 | | Etotal =837.806 grad(E)=66.723 E(BOND)=285.851 E(ANGL)=364.359 | | E(IMPR)=114.329 E(VDW )=15.986 E(CDIH)=31.427 E(NOE )=25.853 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1603.076 E(kin)=801.036 temperature=999.008 | | Etotal =802.039 grad(E)=65.928 E(BOND)=262.548 E(ANGL)=364.152 | | E(IMPR)=89.389 E(VDW )=15.889 E(CDIH)=38.926 E(NOE )=31.136 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1624.305 E(kin)=810.167 temperature=1010.395 | | Etotal =814.138 grad(E)=66.224 E(BOND)=279.632 E(ANGL)=396.263 | | E(IMPR)=76.934 E(VDW )=16.113 E(CDIH)=35.632 E(NOE )=9.564 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1602.663 E(kin)=802.257 temperature=1000.530 | | Etotal =800.406 grad(E)=66.580 E(BOND)=286.553 E(ANGL)=369.078 | | E(IMPR)=76.530 E(VDW )=15.886 E(CDIH)=34.739 E(NOE )=17.619 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1598.612 E(kin)=774.844 temperature=966.342 | | Etotal =823.769 grad(E)=67.334 E(BOND)=278.113 E(ANGL)=398.705 | | E(IMPR)=63.800 E(VDW )=17.194 E(CDIH)=33.275 E(NOE )=32.681 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1609.806 E(kin)=826.043 temperature=1030.195 | | Etotal =783.763 grad(E)=66.028 E(BOND)=271.410 E(ANGL)=367.325 | | E(IMPR)=64.611 E(VDW )=17.508 E(CDIH)=33.013 E(NOE )=29.896 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1615.761 E(kin)=813.968 temperature=1015.136 | | Etotal =801.793 grad(E)=66.869 E(BOND)=274.480 E(ANGL)=386.099 | | E(IMPR)=64.320 E(VDW )=17.178 E(CDIH)=37.352 E(NOE )=22.364 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1609.240 E(kin)=785.519 temperature=979.655 | | Etotal =823.721 grad(E)=65.567 E(BOND)=309.580 E(ANGL)=368.211 | | E(IMPR)=73.732 E(VDW )=18.945 E(CDIH)=42.426 E(NOE )=10.827 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1642.436 E(kin)=778.382 temperature=970.754 | | Etotal =864.054 grad(E)=68.625 E(BOND)=295.355 E(ANGL)=419.437 | | E(IMPR)=72.103 E(VDW )=19.800 E(CDIH)=29.131 E(NOE )=28.228 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1638.703 E(kin)=836.289 temperature=1042.973 | | Etotal =802.414 grad(E)=66.325 E(BOND)=299.115 E(ANGL)=347.446 | | E(IMPR)=75.004 E(VDW )=21.751 E(CDIH)=29.866 E(NOE )=29.231 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1593.085 E(kin)=846.292 temperature=1055.448 | | Etotal =746.794 grad(E)=61.997 E(BOND)=253.703 E(ANGL)=346.152 | | E(IMPR)=75.089 E(VDW )=22.979 E(CDIH)=28.188 E(NOE )=20.682 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1584.300 E(kin)=814.726 temperature=1016.082 | | Etotal =769.573 grad(E)=65.797 E(BOND)=258.182 E(ANGL)=372.025 | | E(IMPR)=70.063 E(VDW )=22.666 E(CDIH)=28.475 E(NOE )=18.163 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1589.565 E(kin)=773.956 temperature=965.236 | | Etotal =815.609 grad(E)=66.280 E(BOND)=277.971 E(ANGL)=392.835 | | E(IMPR)=74.211 E(VDW )=22.642 E(CDIH)=32.910 E(NOE )=15.039 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1611.129 E(kin)=771.869 temperature=962.632 | | Etotal =839.260 grad(E)=67.028 E(BOND)=273.027 E(ANGL)=435.061 | | E(IMPR)=57.782 E(VDW )=22.745 E(CDIH)=33.753 E(NOE )=16.892 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1616.771 E(kin)=808.746 temperature=1008.624 | | Etotal =808.024 grad(E)=68.098 E(BOND)=278.473 E(ANGL)=379.287 | | E(IMPR)=69.937 E(VDW )=24.713 E(CDIH)=38.836 E(NOE )=16.778 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1614.797 E(kin)=802.399 temperature=1000.707 | | Etotal =812.399 grad(E)=65.175 E(BOND)=310.180 E(ANGL)=343.759 | | E(IMPR)=83.160 E(VDW )=25.896 E(CDIH)=33.393 E(NOE )=16.011 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1622.791 E(kin)=808.009 temperature=1007.704 | | Etotal =814.782 grad(E)=65.954 E(BOND)=260.878 E(ANGL)=413.818 | | E(IMPR)=67.845 E(VDW )=26.762 E(CDIH)=22.491 E(NOE )=22.988 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1662.361 E(kin)=756.226 temperature=943.124 | | Etotal =906.135 grad(E)=72.077 E(BOND)=331.260 E(ANGL)=431.106 | | E(IMPR)=70.476 E(VDW )=30.606 E(CDIH)=24.070 E(NOE )=18.616 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1618.269 E(kin)=803.181 temperature=1001.682 | | Etotal =815.089 grad(E)=66.818 E(BOND)=262.423 E(ANGL)=404.325 | | E(IMPR)=64.350 E(VDW )=29.913 E(CDIH)=25.358 E(NOE )=28.720 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1598.411 E(kin)=824.018 temperature=1027.670 | | Etotal =774.393 grad(E)=65.861 E(BOND)=262.237 E(ANGL)=351.741 | | E(IMPR)=80.073 E(VDW )=31.478 E(CDIH)=28.556 E(NOE )=20.307 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1602.084 E(kin)=797.652 temperature=994.787 | | Etotal =804.432 grad(E)=67.551 E(BOND)=252.365 E(ANGL)=393.946 | | E(IMPR)=82.117 E(VDW )=31.252 E(CDIH)=28.493 E(NOE )=16.259 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1577.541 E(kin)=811.832 temperature=1012.472 | | Etotal =765.709 grad(E)=65.978 E(BOND)=273.802 E(ANGL)=357.047 | | E(IMPR)=58.972 E(VDW )=31.247 E(CDIH)=30.733 E(NOE )=13.909 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1577.774 E(kin)=796.284 temperature=993.082 | | Etotal =781.489 grad(E)=64.853 E(BOND)=258.855 E(ANGL)=358.504 | | E(IMPR)=73.888 E(VDW )=30.431 E(CDIH)=39.463 E(NOE )=20.349 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1597.629 E(kin)=773.636 temperature=964.836 | | Etotal =823.994 grad(E)=70.649 E(BOND)=311.120 E(ANGL)=367.735 | | E(IMPR)=67.015 E(VDW )=28.770 E(CDIH)=39.316 E(NOE )=10.037 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1567.861 E(kin)=822.518 temperature=1025.798 | | Etotal =745.343 grad(E)=65.937 E(BOND)=278.583 E(ANGL)=323.507 | | E(IMPR)=70.212 E(VDW )=25.595 E(CDIH)=38.849 E(NOE )=8.597 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1576.441 E(kin)=787.334 temperature=981.919 | | Etotal =789.108 grad(E)=66.143 E(BOND)=270.877 E(ANGL)=383.258 | | E(IMPR)=62.049 E(VDW )=23.830 E(CDIH)=35.544 E(NOE )=13.551 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1612.581 E(kin)=776.427 temperature=968.316 | | Etotal =836.155 grad(E)=67.518 E(BOND)=293.789 E(ANGL)=385.016 | | E(IMPR)=74.019 E(VDW )=22.130 E(CDIH)=42.309 E(NOE )=18.891 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1574.332 E(kin)=819.902 temperature=1022.537 | | Etotal =754.430 grad(E)=66.757 E(BOND)=278.018 E(ANGL)=340.205 | | E(IMPR)=68.046 E(VDW )=19.904 E(CDIH)=30.760 E(NOE )=17.498 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1556.257 E(kin)=810.529 temperature=1010.847 | | Etotal =745.728 grad(E)=65.568 E(BOND)=271.912 E(ANGL)=334.399 | | E(IMPR)=71.116 E(VDW )=18.684 E(CDIH)=33.906 E(NOE )=15.712 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1576.168 E(kin)=860.892 temperature=1073.657 | | Etotal =715.277 grad(E)=65.290 E(BOND)=259.615 E(ANGL)=312.714 | | E(IMPR)=71.427 E(VDW )=17.491 E(CDIH)=33.882 E(NOE )=20.148 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1559.334 E(kin)=799.051 temperature=996.533 | | Etotal =760.283 grad(E)=65.205 E(BOND)=249.547 E(ANGL)=365.973 | | E(IMPR)=75.413 E(VDW )=17.950 E(CDIH)=35.593 E(NOE )=15.807 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1575.754 E(kin)=784.208 temperature=978.020 | | Etotal =791.547 grad(E)=63.637 E(BOND)=267.156 E(ANGL)=378.233 | | E(IMPR)=85.557 E(VDW )=18.612 E(CDIH)=32.891 E(NOE )=9.097 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1569.530 E(kin)=809.504 temperature=1009.569 | | Etotal =760.026 grad(E)=65.876 E(BOND)=273.366 E(ANGL)=352.834 | | E(IMPR)=56.330 E(VDW )=17.914 E(CDIH)=36.553 E(NOE )=23.029 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1576.093 E(kin)=785.421 temperature=979.534 | | Etotal =790.672 grad(E)=67.107 E(BOND)=257.899 E(ANGL)=387.002 | | E(IMPR)=80.530 E(VDW )=16.969 E(CDIH)=31.153 E(NOE )=17.119 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1586.157 E(kin)=823.086 temperature=1026.507 | | Etotal =763.072 grad(E)=63.803 E(BOND)=272.686 E(ANGL)=344.351 | | E(IMPR)=75.558 E(VDW )=17.581 E(CDIH)=30.396 E(NOE )=22.501 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1584.108 E(kin)=768.011 temperature=957.821 | | Etotal =816.097 grad(E)=67.751 E(BOND)=278.734 E(ANGL)=379.040 | | E(IMPR)=80.813 E(VDW )=18.829 E(CDIH)=38.589 E(NOE )=20.093 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1569.677 E(kin)=778.799 temperature=971.275 | | Etotal =790.878 grad(E)=68.762 E(BOND)=308.546 E(ANGL)=345.611 | | E(IMPR)=69.994 E(VDW )=21.588 E(CDIH)=31.399 E(NOE )=13.740 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1610.800 E(kin)=791.079 temperature=986.590 | | Etotal =819.721 grad(E)=66.274 E(BOND)=268.988 E(ANGL)=388.727 | | E(IMPR)=94.735 E(VDW )=22.275 E(CDIH)=31.402 E(NOE )=13.594 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1590.334 E(kin)=768.120 temperature=957.957 | | Etotal =822.214 grad(E)=70.510 E(BOND)=305.898 E(ANGL)=339.095 | | E(IMPR)=89.787 E(VDW )=21.131 E(CDIH)=42.543 E(NOE )=23.760 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1618.343 E(kin)=807.838 temperature=1007.491 | | Etotal =810.504 grad(E)=66.077 E(BOND)=264.766 E(ANGL)=369.732 | | E(IMPR)=84.779 E(VDW )=21.812 E(CDIH)=35.056 E(NOE )=34.359 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1590.999 E(kin)=850.739 temperature=1060.995 | | Etotal =740.260 grad(E)=63.908 E(BOND)=244.155 E(ANGL)=340.556 | | E(IMPR)=80.590 E(VDW )=21.808 E(CDIH)=39.148 E(NOE )=14.004 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1610.383 E(kin)=787.826 temperature=982.533 | | Etotal =822.557 grad(E)=68.767 E(BOND)=268.414 E(ANGL)=379.150 | | E(IMPR)=92.319 E(VDW )=20.787 E(CDIH)=38.593 E(NOE )=23.294 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1555.646 E(kin)=774.958 temperature=966.484 | | Etotal =780.689 grad(E)=69.469 E(BOND)=267.318 E(ANGL)=365.700 | | E(IMPR)=79.981 E(VDW )=20.489 E(CDIH)=32.154 E(NOE )=15.046 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1597.780 E(kin)=779.775 temperature=972.492 | | Etotal =818.005 grad(E)=66.252 E(BOND)=241.917 E(ANGL)=411.506 | | E(IMPR)=78.022 E(VDW )=19.932 E(CDIH)=38.119 E(NOE )=28.510 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1587.012 E(kin)=811.928 temperature=1012.592 | | Etotal =775.083 grad(E)=68.707 E(BOND)=242.469 E(ANGL)=378.099 | | E(IMPR)=74.386 E(VDW )=22.740 E(CDIH)=42.638 E(NOE )=14.751 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1596.977 E(kin)=821.657 temperature=1024.726 | | Etotal =775.320 grad(E)=63.494 E(BOND)=246.002 E(ANGL)=365.080 | | E(IMPR)=84.383 E(VDW )=24.706 E(CDIH)=39.183 E(NOE )=15.965 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1582.778 E(kin)=792.746 temperature=988.669 | | Etotal =790.032 grad(E)=62.706 E(BOND)=239.972 E(ANGL)=373.116 | | E(IMPR)=89.222 E(VDW )=25.752 E(CDIH)=34.003 E(NOE )=27.967 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1609.052 E(kin)=826.426 temperature=1030.673 | | Etotal =782.626 grad(E)=65.813 E(BOND)=285.908 E(ANGL)=349.882 | | E(IMPR)=77.094 E(VDW )=25.868 E(CDIH)=34.454 E(NOE )=9.419 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1588.075 E(kin)=828.585 temperature=1033.366 | | Etotal =759.490 grad(E)=63.299 E(BOND)=220.018 E(ANGL)=376.913 | | E(IMPR)=79.021 E(VDW )=28.006 E(CDIH)=41.512 E(NOE )=14.019 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1583.180 E(kin)=778.366 temperature=970.735 | | Etotal =804.814 grad(E)=66.512 E(BOND)=277.152 E(ANGL)=369.139 | | E(IMPR)=78.580 E(VDW )=26.566 E(CDIH)=43.617 E(NOE )=9.760 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1627.808 E(kin)=799.906 temperature=997.599 | | Etotal =827.902 grad(E)=64.654 E(BOND)=231.894 E(ANGL)=405.303 | | E(IMPR)=114.424 E(VDW )=24.634 E(CDIH)=37.893 E(NOE )=13.754 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1601.066 E(kin)=804.449 temperature=1003.264 | | Etotal =796.618 grad(E)=67.089 E(BOND)=255.253 E(ANGL)=389.156 | | E(IMPR)=69.075 E(VDW )=21.067 E(CDIH)=39.775 E(NOE )=22.292 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1561.198 E(kin)=810.583 temperature=1010.914 | | Etotal =750.615 grad(E)=62.554 E(BOND)=264.724 E(ANGL)=348.528 | | E(IMPR)=77.878 E(VDW )=20.711 E(CDIH)=34.532 E(NOE )=4.242 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1592.448 E(kin)=789.961 temperature=985.195 | | Etotal =802.487 grad(E)=64.055 E(BOND)=242.684 E(ANGL)=404.934 | | E(IMPR)=82.035 E(VDW )=21.443 E(CDIH)=37.854 E(NOE )=13.537 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1608.907 E(kin)=813.813 temperature=1014.942 | | Etotal =795.095 grad(E)=65.887 E(BOND)=264.388 E(ANGL)=365.742 | | E(IMPR)=84.320 E(VDW )=21.879 E(CDIH)=41.364 E(NOE )=17.403 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1621.527 E(kin)=780.570 temperature=973.484 | | Etotal =840.957 grad(E)=68.413 E(BOND)=278.096 E(ANGL)=395.727 | | E(IMPR)=91.033 E(VDW )=22.343 E(CDIH)=47.362 E(NOE )=6.395 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1604.414 E(kin)=793.283 temperature=989.339 | | Etotal =811.131 grad(E)=66.560 E(BOND)=296.959 E(ANGL)=350.774 | | E(IMPR)=87.986 E(VDW )=22.552 E(CDIH)=41.906 E(NOE )=10.955 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1633.076 E(kin)=796.331 temperature=993.140 | | Etotal =836.745 grad(E)=68.973 E(BOND)=304.871 E(ANGL)=366.774 | | E(IMPR)=74.366 E(VDW )=20.689 E(CDIH)=49.008 E(NOE )=21.037 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1623.010 E(kin)=809.020 temperature=1008.965 | | Etotal =813.990 grad(E)=63.718 E(BOND)=254.119 E(ANGL)=390.522 | | E(IMPR)=93.908 E(VDW )=19.337 E(CDIH)=41.399 E(NOE )=14.704 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2948.205 E(kin)=797.338 temperature=994.396 | | Etotal =2150.868 grad(E)=146.964 E(BOND)=294.518 E(ANGL)=917.218 | | E(IMPR)=875.954 E(VDW )=19.389 E(CDIH)=37.792 E(NOE )=5.996 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1821.468 E(kin)=873.733 temperature=1089.672 | | Etotal =947.735 grad(E)=98.734 E(BOND)=276.452 E(ANGL)=438.661 | | E(IMPR)=144.606 E(VDW )=18.054 E(CDIH)=50.786 E(NOE )=19.176 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1717.568 E(kin)=801.452 temperature=999.526 | | Etotal =916.116 grad(E)=98.167 E(BOND)=264.586 E(ANGL)=434.232 | | E(IMPR)=142.982 E(VDW )=17.129 E(CDIH)=34.651 E(NOE )=22.535 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1721.766 E(kin)=804.735 temperature=1003.621 | | Etotal =917.031 grad(E)=97.386 E(BOND)=307.275 E(ANGL)=379.931 | | E(IMPR)=127.755 E(VDW )=16.541 E(CDIH)=40.806 E(NOE )=44.722 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1725.899 E(kin)=788.601 temperature=983.500 | | Etotal =937.297 grad(E)=94.400 E(BOND)=276.407 E(ANGL)=443.685 | | E(IMPR)=124.605 E(VDW )=16.354 E(CDIH)=35.445 E(NOE )=40.800 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1705.542 E(kin)=826.559 temperature=1030.838 | | Etotal =878.983 grad(E)=97.147 E(BOND)=266.508 E(ANGL)=381.162 | | E(IMPR)=154.170 E(VDW )=17.820 E(CDIH)=37.235 E(NOE )=22.087 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1695.730 E(kin)=874.267 temperature=1090.337 | | Etotal =821.464 grad(E)=89.837 E(BOND)=297.391 E(ANGL)=340.777 | | E(IMPR)=113.872 E(VDW )=17.777 E(CDIH)=36.345 E(NOE )=15.302 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1698.601 E(kin)=800.954 temperature=998.905 | | Etotal =897.647 grad(E)=96.755 E(BOND)=256.040 E(ANGL)=420.746 | | E(IMPR)=142.569 E(VDW )=19.369 E(CDIH)=42.145 E(NOE )=16.779 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1717.459 E(kin)=831.637 temperature=1037.172 | | Etotal =885.822 grad(E)=97.349 E(BOND)=235.798 E(ANGL)=441.863 | | E(IMPR)=125.428 E(VDW )=21.704 E(CDIH)=42.513 E(NOE )=18.516 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1700.631 E(kin)=809.840 temperature=1009.988 | | Etotal =890.790 grad(E)=97.592 E(BOND)=295.909 E(ANGL)=394.841 | | E(IMPR)=124.391 E(VDW )=22.445 E(CDIH)=35.602 E(NOE )=17.601 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1713.802 E(kin)=776.268 temperature=968.119 | | Etotal =937.534 grad(E)=101.990 E(BOND)=265.220 E(ANGL)=428.409 | | E(IMPR)=154.866 E(VDW )=22.823 E(CDIH)=37.287 E(NOE )=28.928 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1708.141 E(kin)=826.423 temperature=1030.669 | | Etotal =881.718 grad(E)=98.172 E(BOND)=276.243 E(ANGL)=398.771 | | E(IMPR)=119.604 E(VDW )=21.195 E(CDIH)=38.246 E(NOE )=27.658 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1733.242 E(kin)=763.982 temperature=952.796 | | Etotal =969.260 grad(E)=103.653 E(BOND)=259.511 E(ANGL)=481.194 | | E(IMPR)=139.268 E(VDW )=21.930 E(CDIH)=51.976 E(NOE )=15.381 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1736.063 E(kin)=773.244 temperature=964.347 | | Etotal =962.819 grad(E)=103.579 E(BOND)=355.151 E(ANGL)=396.518 | | E(IMPR)=115.481 E(VDW )=21.692 E(CDIH)=50.810 E(NOE )=23.168 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1749.643 E(kin)=802.767 temperature=1001.167 | | Etotal =946.876 grad(E)=102.643 E(BOND)=295.203 E(ANGL)=419.277 | | E(IMPR)=135.501 E(VDW )=22.208 E(CDIH)=49.347 E(NOE )=25.340 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1717.409 E(kin)=802.476 temperature=1000.804 | | Etotal =914.933 grad(E)=99.826 E(BOND)=246.444 E(ANGL)=451.767 | | E(IMPR)=130.902 E(VDW )=21.714 E(CDIH)=40.989 E(NOE )=23.117 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1718.420 E(kin)=813.966 temperature=1015.133 | | Etotal =904.455 grad(E)=98.074 E(BOND)=308.410 E(ANGL)=370.134 | | E(IMPR)=131.485 E(VDW )=20.572 E(CDIH)=38.117 E(NOE )=35.736 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1720.283 E(kin)=810.665 temperature=1011.016 | | Etotal =909.619 grad(E)=95.798 E(BOND)=266.899 E(ANGL)=429.103 | | E(IMPR)=148.510 E(VDW )=16.760 E(CDIH)=29.731 E(NOE )=18.615 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1700.671 E(kin)=821.030 temperature=1023.944 | | Etotal =879.641 grad(E)=95.173 E(BOND)=255.298 E(ANGL)=444.734 | | E(IMPR)=109.239 E(VDW )=16.661 E(CDIH)=34.392 E(NOE )=19.316 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1700.501 E(kin)=834.403 temperature=1040.622 | | Etotal =866.098 grad(E)=96.359 E(BOND)=270.638 E(ANGL)=418.497 | | E(IMPR)=102.611 E(VDW )=15.265 E(CDIH)=36.220 E(NOE )=22.867 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1687.174 E(kin)=794.599 temperature=990.980 | | Etotal =892.575 grad(E)=96.095 E(BOND)=276.391 E(ANGL)=450.868 | | E(IMPR)=103.239 E(VDW )=14.775 E(CDIH)=35.574 E(NOE )=11.729 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1683.923 E(kin)=806.077 temperature=1005.295 | | Etotal =877.846 grad(E)=93.236 E(BOND)=246.360 E(ANGL)=420.543 | | E(IMPR)=138.722 E(VDW )=13.939 E(CDIH)=33.941 E(NOE )=24.340 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1709.935 E(kin)=827.175 temperature=1031.607 | | Etotal =882.760 grad(E)=92.902 E(BOND)=287.003 E(ANGL)=393.878 | | E(IMPR)=103.754 E(VDW )=12.207 E(CDIH)=39.249 E(NOE )=46.668 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1701.169 E(kin)=805.443 temperature=1004.503 | | Etotal =895.727 grad(E)=95.145 E(BOND)=315.744 E(ANGL)=376.547 | | E(IMPR)=126.188 E(VDW )=13.661 E(CDIH)=37.792 E(NOE )=25.794 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1704.893 E(kin)=791.471 temperature=987.079 | | Etotal =913.423 grad(E)=100.298 E(BOND)=296.230 E(ANGL)=411.127 | | E(IMPR)=137.398 E(VDW )=13.541 E(CDIH)=35.983 E(NOE )=19.144 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1709.520 E(kin)=873.642 temperature=1089.558 | | Etotal =835.877 grad(E)=97.198 E(BOND)=250.052 E(ANGL)=417.670 | | E(IMPR)=107.584 E(VDW )=13.942 E(CDIH)=33.758 E(NOE )=12.871 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1664.491 E(kin)=786.988 temperature=981.488 | | Etotal =877.504 grad(E)=96.714 E(BOND)=261.745 E(ANGL)=424.160 | | E(IMPR)=126.238 E(VDW )=14.972 E(CDIH)=35.191 E(NOE )=15.197 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1734.296 E(kin)=806.679 temperature=1006.046 | | Etotal =927.617 grad(E)=98.235 E(BOND)=297.673 E(ANGL)=422.931 | | E(IMPR)=114.131 E(VDW )=15.494 E(CDIH)=36.397 E(NOE )=40.991 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1715.747 E(kin)=776.083 temperature=967.887 | | Etotal =939.664 grad(E)=98.133 E(BOND)=297.078 E(ANGL)=445.288 | | E(IMPR)=117.578 E(VDW )=13.907 E(CDIH)=37.666 E(NOE )=28.147 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1685.172 E(kin)=808.037 temperature=1007.739 | | Etotal =877.134 grad(E)=94.457 E(BOND)=241.914 E(ANGL)=422.037 | | E(IMPR)=143.047 E(VDW )=13.339 E(CDIH)=25.218 E(NOE )=31.578 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1680.933 E(kin)=799.940 temperature=997.641 | | Etotal =880.993 grad(E)=97.566 E(BOND)=290.442 E(ANGL)=409.680 | | E(IMPR)=111.568 E(VDW )=13.334 E(CDIH)=34.895 E(NOE )=21.074 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1709.234 E(kin)=828.412 temperature=1033.149 | | Etotal =880.822 grad(E)=98.269 E(BOND)=317.687 E(ANGL)=366.778 | | E(IMPR)=116.963 E(VDW )=13.523 E(CDIH)=40.013 E(NOE )=25.858 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1684.744 E(kin)=837.443 temperature=1044.413 | | Etotal =847.301 grad(E)=99.013 E(BOND)=250.895 E(ANGL)=403.787 | | E(IMPR)=124.350 E(VDW )=14.241 E(CDIH)=27.356 E(NOE )=26.672 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1710.458 E(kin)=807.944 temperature=1007.623 | | Etotal =902.514 grad(E)=96.088 E(BOND)=279.432 E(ANGL)=405.852 | | E(IMPR)=135.187 E(VDW )=16.127 E(CDIH)=30.576 E(NOE )=35.340 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1678.066 E(kin)=777.371 temperature=969.494 | | Etotal =900.695 grad(E)=99.455 E(BOND)=297.103 E(ANGL)=398.482 | | E(IMPR)=126.682 E(VDW )=17.953 E(CDIH)=27.000 E(NOE )=33.475 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1708.040 E(kin)=797.315 temperature=994.367 | | Etotal =910.725 grad(E)=96.459 E(BOND)=285.554 E(ANGL)=415.705 | | E(IMPR)=131.657 E(VDW )=20.681 E(CDIH)=39.627 E(NOE )=17.502 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1720.234 E(kin)=840.171 temperature=1047.815 | | Etotal =880.063 grad(E)=98.783 E(BOND)=289.570 E(ANGL)=381.493 | | E(IMPR)=133.922 E(VDW )=20.539 E(CDIH)=36.278 E(NOE )=18.262 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1702.652 E(kin)=776.189 temperature=968.020 | | Etotal =926.464 grad(E)=99.552 E(BOND)=281.071 E(ANGL)=454.288 | | E(IMPR)=122.720 E(VDW )=19.135 E(CDIH)=28.741 E(NOE )=20.509 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1690.604 E(kin)=802.245 temperature=1000.516 | | Etotal =888.359 grad(E)=96.922 E(BOND)=286.204 E(ANGL)=406.198 | | E(IMPR)=125.234 E(VDW )=18.904 E(CDIH)=32.121 E(NOE )=19.697 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1716.138 E(kin)=784.767 temperature=978.719 | | Etotal =931.370 grad(E)=100.630 E(BOND)=312.294 E(ANGL)=424.193 | | E(IMPR)=123.584 E(VDW )=19.734 E(CDIH)=36.189 E(NOE )=15.376 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1693.634 E(kin)=809.279 temperature=1009.288 | | Etotal =884.355 grad(E)=96.486 E(BOND)=239.907 E(ANGL)=448.843 | | E(IMPR)=115.865 E(VDW )=17.873 E(CDIH)=45.885 E(NOE )=15.982 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1713.036 E(kin)=810.762 temperature=1011.137 | | Etotal =902.274 grad(E)=98.698 E(BOND)=242.319 E(ANGL)=451.006 | | E(IMPR)=130.253 E(VDW )=17.681 E(CDIH)=38.579 E(NOE )=22.435 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1696.074 E(kin)=798.112 temperature=995.361 | | Etotal =897.963 grad(E)=100.468 E(BOND)=308.584 E(ANGL)=394.168 | | E(IMPR)=119.702 E(VDW )=17.392 E(CDIH)=34.248 E(NOE )=23.868 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1693.669 E(kin)=834.426 temperature=1040.650 | | Etotal =859.242 grad(E)=97.574 E(BOND)=272.310 E(ANGL)=407.162 | | E(IMPR)=116.786 E(VDW )=17.521 E(CDIH)=29.609 E(NOE )=15.854 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1698.649 E(kin)=826.292 temperature=1030.505 | | Etotal =872.357 grad(E)=92.571 E(BOND)=314.388 E(ANGL)=389.734 | | E(IMPR)=102.001 E(VDW )=16.011 E(CDIH)=27.347 E(NOE )=22.876 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1674.038 E(kin)=772.222 temperature=963.072 | | Etotal =901.816 grad(E)=95.352 E(BOND)=305.550 E(ANGL)=401.447 | | E(IMPR)=117.952 E(VDW )=14.617 E(CDIH)=30.963 E(NOE )=31.287 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1697.942 E(kin)=856.145 temperature=1067.736 | | Etotal =841.797 grad(E)=95.463 E(BOND)=258.898 E(ANGL)=399.828 | | E(IMPR)=115.916 E(VDW )=13.792 E(CDIH)=25.641 E(NOE )=27.723 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1701.863 E(kin)=809.614 temperature=1009.706 | | Etotal =892.249 grad(E)=96.262 E(BOND)=287.238 E(ANGL)=403.568 | | E(IMPR)=127.777 E(VDW )=14.353 E(CDIH)=32.426 E(NOE )=26.887 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1688.935 E(kin)=791.772 temperature=987.454 | | Etotal =897.163 grad(E)=97.115 E(BOND)=334.869 E(ANGL)=369.572 | | E(IMPR)=115.319 E(VDW )=15.092 E(CDIH)=37.288 E(NOE )=25.023 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1694.992 E(kin)=824.108 temperature=1027.782 | | Etotal =870.885 grad(E)=97.432 E(BOND)=259.566 E(ANGL)=410.443 | | E(IMPR)=127.829 E(VDW )=15.625 E(CDIH)=36.659 E(NOE )=20.761 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1696.274 E(kin)=792.936 temperature=988.906 | | Etotal =903.338 grad(E)=96.791 E(BOND)=293.085 E(ANGL)=443.919 | | E(IMPR)=98.098 E(VDW )=17.052 E(CDIH)=28.037 E(NOE )=23.147 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1687.144 E(kin)=780.251 temperature=973.086 | | Etotal =906.893 grad(E)=97.876 E(BOND)=304.952 E(ANGL)=426.969 | | E(IMPR)=103.632 E(VDW )=18.904 E(CDIH)=30.084 E(NOE )=22.352 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1707.386 E(kin)=751.960 temperature=937.803 | | Etotal =955.426 grad(E)=101.281 E(BOND)=281.884 E(ANGL)=489.668 | | E(IMPR)=100.280 E(VDW )=20.919 E(CDIH)=41.929 E(NOE )=20.747 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1699.468 E(kin)=769.613 temperature=959.818 | | Etotal =929.855 grad(E)=98.582 E(BOND)=259.380 E(ANGL)=488.037 | | E(IMPR)=102.190 E(VDW )=20.613 E(CDIH)=29.637 E(NOE )=29.999 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1689.635 E(kin)=821.740 temperature=1024.829 | | Etotal =867.895 grad(E)=94.614 E(BOND)=322.844 E(ANGL)=362.528 | | E(IMPR)=111.671 E(VDW )=22.484 E(CDIH)=26.913 E(NOE )=21.455 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1699.242 E(kin)=786.613 temperature=981.021 | | Etotal =912.629 grad(E)=98.381 E(BOND)=291.590 E(ANGL)=436.663 | | E(IMPR)=99.328 E(VDW )=22.339 E(CDIH)=30.346 E(NOE )=32.362 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1695.541 E(kin)=776.061 temperature=967.860 | | Etotal =919.481 grad(E)=98.944 E(BOND)=293.215 E(ANGL)=443.652 | | E(IMPR)=119.654 E(VDW )=22.497 E(CDIH)=26.092 E(NOE )=14.370 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1684.534 E(kin)=822.387 temperature=1025.635 | | Etotal =862.147 grad(E)=97.438 E(BOND)=270.157 E(ANGL)=395.820 | | E(IMPR)=125.590 E(VDW )=19.464 E(CDIH)=29.065 E(NOE )=22.052 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1712.049 E(kin)=763.746 temperature=952.502 | | Etotal =948.303 grad(E)=100.333 E(BOND)=320.665 E(ANGL)=449.507 | | E(IMPR)=112.459 E(VDW )=19.294 E(CDIH)=27.687 E(NOE )=18.691 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1700.620 E(kin)=783.811 temperature=977.526 | | Etotal =916.809 grad(E)=98.532 E(BOND)=303.719 E(ANGL)=443.070 | | E(IMPR)=102.340 E(VDW )=18.778 E(CDIH)=31.301 E(NOE )=17.601 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1674.125 E(kin)=821.827 temperature=1024.937 | | Etotal =852.298 grad(E)=93.528 E(BOND)=263.622 E(ANGL)=426.373 | | E(IMPR)=97.485 E(VDW )=17.004 E(CDIH)=27.555 E(NOE )=20.259 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1698.295 E(kin)=839.300 temperature=1046.729 | | Etotal =858.995 grad(E)=96.775 E(BOND)=259.192 E(ANGL)=430.516 | | E(IMPR)=113.732 E(VDW )=16.259 E(CDIH)=20.182 E(NOE )=19.113 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1671.457 E(kin)=836.006 temperature=1042.620 | | Etotal =835.451 grad(E)=90.168 E(BOND)=286.496 E(ANGL)=384.514 | | E(IMPR)=97.462 E(VDW )=16.805 E(CDIH)=21.490 E(NOE )=28.684 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1698.383 E(kin)=810.108 temperature=1010.322 | | Etotal =888.275 grad(E)=97.096 E(BOND)=255.859 E(ANGL)=420.833 | | E(IMPR)=134.536 E(VDW )=17.667 E(CDIH)=32.524 E(NOE )=26.855 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1690.282 E(kin)=792.702 temperature=988.614 | | Etotal =897.580 grad(E)=96.507 E(BOND)=324.510 E(ANGL)=398.491 | | E(IMPR)=105.162 E(VDW )=17.741 E(CDIH)=27.637 E(NOE )=24.039 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1715.733 E(kin)=811.730 temperature=1012.345 | | Etotal =904.003 grad(E)=100.777 E(BOND)=309.226 E(ANGL)=405.831 | | E(IMPR)=122.331 E(VDW )=17.049 E(CDIH)=32.018 E(NOE )=17.548 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1705.049 E(kin)=784.646 temperature=978.567 | | Etotal =920.403 grad(E)=96.533 E(BOND)=271.824 E(ANGL)=467.615 | | E(IMPR)=115.370 E(VDW )=16.078 E(CDIH)=33.154 E(NOE )=16.362 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1715.546 E(kin)=783.576 temperature=977.233 | | Etotal =931.970 grad(E)=103.385 E(BOND)=324.228 E(ANGL)=420.336 | | E(IMPR)=123.579 E(VDW )=15.198 E(CDIH)=31.878 E(NOE )=16.751 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1729.253 E(kin)=805.549 temperature=1004.636 | | Etotal =923.704 grad(E)=95.602 E(BOND)=314.563 E(ANGL)=431.336 | | E(IMPR)=105.726 E(VDW )=14.299 E(CDIH)=35.334 E(NOE )=22.447 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1709.178 E(kin)=799.576 temperature=997.187 | | Etotal =909.602 grad(E)=96.194 E(BOND)=332.364 E(ANGL)=377.155 | | E(IMPR)=126.631 E(VDW )=13.816 E(CDIH)=40.594 E(NOE )=19.042 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1716.811 E(kin)=809.582 temperature=1009.666 | | Etotal =907.229 grad(E)=97.693 E(BOND)=306.045 E(ANGL)=437.255 | | E(IMPR)=97.811 E(VDW )=13.315 E(CDIH)=36.433 E(NOE )=16.370 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1687.911 E(kin)=818.142 temperature=1020.341 | | Etotal =869.769 grad(E)=96.707 E(BOND)=311.167 E(ANGL)=411.514 | | E(IMPR)=86.950 E(VDW )=14.407 E(CDIH)=36.359 E(NOE )=9.371 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1721.242 E(kin)=731.754 temperature=912.603 | | Etotal =989.488 grad(E)=102.159 E(BOND)=350.324 E(ANGL)=456.232 | | E(IMPR)=113.839 E(VDW )=16.658 E(CDIH)=36.567 E(NOE )=15.869 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1691.857 E(kin)=789.774 temperature=984.962 | | Etotal =902.083 grad(E)=94.364 E(BOND)=294.491 E(ANGL)=443.398 | | E(IMPR)=84.562 E(VDW )=18.232 E(CDIH)=40.426 E(NOE )=20.973 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1697.600 E(kin)=846.618 temperature=1055.856 | | Etotal =850.982 grad(E)=94.980 E(BOND)=273.563 E(ANGL)=397.279 | | E(IMPR)=112.157 E(VDW )=18.584 E(CDIH)=33.989 E(NOE )=15.410 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1716.969 E(kin)=847.828 temperature=1057.364 | | Etotal =869.141 grad(E)=95.041 E(BOND)=296.999 E(ANGL)=398.461 | | E(IMPR)=108.075 E(VDW )=17.899 E(CDIH)=29.369 E(NOE )=18.337 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1686.376 E(kin)=811.924 temperature=1012.587 | | Etotal =874.452 grad(E)=97.248 E(BOND)=274.895 E(ANGL)=424.459 | | E(IMPR)=106.724 E(VDW )=16.928 E(CDIH)=30.051 E(NOE )=21.394 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1709.142 E(kin)=759.433 temperature=947.122 | | Etotal =949.710 grad(E)=98.630 E(BOND)=295.356 E(ANGL)=452.173 | | E(IMPR)=125.921 E(VDW )=16.495 E(CDIH)=35.750 E(NOE )=24.015 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1703.413 E(kin)=808.396 temperature=1008.186 | | Etotal =895.017 grad(E)=95.515 E(BOND)=307.127 E(ANGL)=404.929 | | E(IMPR)=107.978 E(VDW )=14.907 E(CDIH)=37.630 E(NOE )=22.446 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1658.349 E(kin)=816.512 temperature=1018.308 | | Etotal =841.838 grad(E)=95.880 E(BOND)=265.897 E(ANGL)=380.979 | | E(IMPR)=128.991 E(VDW )=15.061 E(CDIH)=29.205 E(NOE )=21.704 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1705.425 E(kin)=768.537 temperature=958.477 | | Etotal =936.888 grad(E)=99.422 E(BOND)=319.355 E(ANGL)=423.338 | | E(IMPR)=128.788 E(VDW )=14.598 E(CDIH)=34.808 E(NOE )=16.002 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1700.512 E(kin)=819.763 temperature=1022.364 | | Etotal =880.749 grad(E)=95.612 E(BOND)=307.776 E(ANGL)=397.870 | | E(IMPR)=105.496 E(VDW )=14.756 E(CDIH)=40.441 E(NOE )=14.410 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1687.522 E(kin)=834.850 temperature=1041.179 | | Etotal =852.671 grad(E)=90.697 E(BOND)=313.250 E(ANGL)=364.394 | | E(IMPR)=96.406 E(VDW )=17.792 E(CDIH)=50.388 E(NOE )=10.441 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1703.606 E(kin)=767.668 temperature=957.393 | | Etotal =935.938 grad(E)=93.823 E(BOND)=295.015 E(ANGL)=423.362 | | E(IMPR)=139.937 E(VDW )=19.195 E(CDIH)=48.247 E(NOE )=10.182 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1696.688 E(kin)=853.494 temperature=1064.430 | | Etotal =843.194 grad(E)=94.842 E(BOND)=289.989 E(ANGL)=390.180 | | E(IMPR)=95.537 E(VDW )=18.472 E(CDIH)=34.160 E(NOE )=14.855 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1676.086 E(kin)=772.922 temperature=963.945 | | Etotal =903.165 grad(E)=97.597 E(BOND)=307.767 E(ANGL)=405.868 | | E(IMPR)=117.461 E(VDW )=17.751 E(CDIH)=26.898 E(NOE )=27.420 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1692.662 E(kin)=749.857 temperature=935.180 | | Etotal =942.805 grad(E)=98.404 E(BOND)=293.458 E(ANGL)=479.768 | | E(IMPR)=98.048 E(VDW )=18.091 E(CDIH)=20.807 E(NOE )=32.633 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1694.632 E(kin)=787.138 temperature=981.675 | | Etotal =907.494 grad(E)=99.110 E(BOND)=303.494 E(ANGL)=428.770 | | E(IMPR)=108.106 E(VDW )=20.997 E(CDIH)=28.925 E(NOE )=17.202 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1742.970 E(kin)=761.076 temperature=949.172 | | Etotal =981.895 grad(E)=101.361 E(BOND)=354.944 E(ANGL)=428.716 | | E(IMPR)=114.176 E(VDW )=22.262 E(CDIH)=36.543 E(NOE )=25.253 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1685.888 E(kin)=785.452 temperature=979.573 | | Etotal =900.435 grad(E)=99.026 E(BOND)=307.812 E(ANGL)=424.930 | | E(IMPR)=94.797 E(VDW )=21.275 E(CDIH)=28.303 E(NOE )=23.320 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1724.062 E(kin)=804.738 temperature=1003.624 | | Etotal =919.324 grad(E)=94.330 E(BOND)=298.684 E(ANGL)=441.377 | | E(IMPR)=109.008 E(VDW )=21.915 E(CDIH)=30.448 E(NOE )=17.892 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1661.797 E(kin)=789.381 temperature=984.472 | | Etotal =872.416 grad(E)=90.904 E(BOND)=284.705 E(ANGL)=399.873 | | E(IMPR)=115.037 E(VDW )=19.890 E(CDIH)=31.552 E(NOE )=21.359 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1705.138 E(kin)=821.011 temperature=1023.920 | | Etotal =884.127 grad(E)=90.309 E(BOND)=291.876 E(ANGL)=400.724 | | E(IMPR)=100.005 E(VDW )=17.795 E(CDIH)=48.340 E(NOE )=25.386 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1706.970 E(kin)=785.810 temperature=980.019 | | Etotal =921.159 grad(E)=99.820 E(BOND)=272.431 E(ANGL)=465.044 | | E(IMPR)=112.930 E(VDW )=16.923 E(CDIH)=34.820 E(NOE )=19.010 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1672.842 E(kin)=778.724 temperature=971.182 | | Etotal =894.118 grad(E)=95.448 E(BOND)=291.098 E(ANGL)=423.454 | | E(IMPR)=109.521 E(VDW )=14.786 E(CDIH)=28.759 E(NOE )=26.500 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1691.345 E(kin)=793.499 temperature=989.608 | | Etotal =897.846 grad(E)=98.372 E(BOND)=292.537 E(ANGL)=442.042 | | E(IMPR)=100.813 E(VDW )=13.274 E(CDIH)=28.903 E(NOE )=20.279 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1700.159 E(kin)=791.095 temperature=986.610 | | Etotal =909.064 grad(E)=98.148 E(BOND)=313.758 E(ANGL)=402.340 | | E(IMPR)=106.139 E(VDW )=12.655 E(CDIH)=40.187 E(NOE )=33.984 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1708.313 E(kin)=803.558 temperature=1002.153 | | Etotal =904.756 grad(E)=93.969 E(BOND)=312.929 E(ANGL)=399.823 | | E(IMPR)=111.116 E(VDW )=13.055 E(CDIH)=40.641 E(NOE )=27.192 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1677.753 E(kin)=846.791 temperature=1056.072 | | Etotal =830.961 grad(E)=92.948 E(BOND)=269.828 E(ANGL)=390.573 | | E(IMPR)=106.544 E(VDW )=13.945 E(CDIH)=27.422 E(NOE )=22.649 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1680.021 E(kin)=803.356 temperature=1001.901 | | Etotal =876.665 grad(E)=95.471 E(BOND)=332.685 E(ANGL)=397.951 | | E(IMPR)=85.790 E(VDW )=13.900 E(CDIH)=26.901 E(NOE )=19.437 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1705.825 E(kin)=809.376 temperature=1009.409 | | Etotal =896.450 grad(E)=98.764 E(BOND)=264.714 E(ANGL)=449.106 | | E(IMPR)=108.228 E(VDW )=15.523 E(CDIH)=35.492 E(NOE )=23.388 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1695.624 E(kin)=824.349 temperature=1028.083 | | Etotal =871.275 grad(E)=96.292 E(BOND)=293.814 E(ANGL)=400.926 | | E(IMPR)=107.805 E(VDW )=15.324 E(CDIH)=31.844 E(NOE )=21.562 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1669.089 E(kin)=821.837 temperature=1024.950 | | Etotal =847.252 grad(E)=93.915 E(BOND)=270.193 E(ANGL)=397.835 | | E(IMPR)=98.881 E(VDW )=16.043 E(CDIH)=34.353 E(NOE )=29.946 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1658.829 E(kin)=785.990 temperature=980.244 | | Etotal =872.838 grad(E)=97.391 E(BOND)=272.153 E(ANGL)=419.013 | | E(IMPR)=115.314 E(VDW )=15.986 E(CDIH)=32.927 E(NOE )=17.446 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1682.496 E(kin)=760.086 temperature=947.937 | | Etotal =922.409 grad(E)=95.151 E(BOND)=324.655 E(ANGL)=441.040 | | E(IMPR)=84.102 E(VDW )=19.043 E(CDIH)=39.716 E(NOE )=13.854 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1687.843 E(kin)=841.676 temperature=1049.691 | | Etotal =846.167 grad(E)=92.041 E(BOND)=312.283 E(ANGL)=317.790 | | E(IMPR)=139.391 E(VDW )=20.555 E(CDIH)=37.196 E(NOE )=18.953 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1710.291 E(kin)=781.104 temperature=974.149 | | Etotal =929.187 grad(E)=95.718 E(BOND)=299.413 E(ANGL)=434.790 | | E(IMPR)=110.135 E(VDW )=22.514 E(CDIH)=38.194 E(NOE )=24.141 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1706.011 E(kin)=825.574 temperature=1029.610 | | Etotal =880.437 grad(E)=97.419 E(BOND)=277.992 E(ANGL)=404.523 | | E(IMPR)=112.303 E(VDW )=21.429 E(CDIH)=41.397 E(NOE )=22.793 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1719.310 E(kin)=772.473 temperature=963.385 | | Etotal =946.838 grad(E)=99.254 E(BOND)=329.656 E(ANGL)=451.338 | | E(IMPR)=82.288 E(VDW )=21.055 E(CDIH)=45.678 E(NOE )=16.822 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1734.288 E(kin)=829.483 temperature=1034.486 | | Etotal =904.805 grad(E)=98.341 E(BOND)=247.381 E(ANGL)=440.421 | | E(IMPR)=118.099 E(VDW )=22.790 E(CDIH)=42.724 E(NOE )=33.389 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1735.931 E(kin)=785.559 temperature=979.706 | | Etotal =950.372 grad(E)=101.971 E(BOND)=365.075 E(ANGL)=375.781 | | E(IMPR)=113.666 E(VDW )=21.681 E(CDIH)=49.195 E(NOE )=24.975 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1728.150 E(kin)=783.448 temperature=977.074 | | Etotal =944.701 grad(E)=101.774 E(BOND)=340.277 E(ANGL)=383.174 | | E(IMPR)=132.833 E(VDW )=21.727 E(CDIH)=41.155 E(NOE )=25.536 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1710.773 E(kin)=797.061 temperature=994.051 | | Etotal =913.712 grad(E)=97.348 E(BOND)=330.802 E(ANGL)=389.973 | | E(IMPR)=118.154 E(VDW )=18.928 E(CDIH)=35.082 E(NOE )=20.773 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1691.960 E(kin)=808.254 temperature=1008.009 | | Etotal =883.707 grad(E)=97.631 E(BOND)=295.083 E(ANGL)=392.700 | | E(IMPR)=119.897 E(VDW )=19.011 E(CDIH)=40.470 E(NOE )=16.546 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1692.899 E(kin)=788.077 temperature=982.847 | | Etotal =904.822 grad(E)=99.234 E(BOND)=292.589 E(ANGL)=433.439 | | E(IMPR)=99.827 E(VDW )=17.594 E(CDIH)=43.515 E(NOE )=17.858 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1722.543 E(kin)=746.766 temperature=931.325 | | Etotal =975.778 grad(E)=103.992 E(BOND)=357.677 E(ANGL)=422.083 | | E(IMPR)=113.447 E(VDW )=17.329 E(CDIH)=40.130 E(NOE )=25.111 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1693.799 E(kin)=794.878 temperature=991.328 | | Etotal =898.920 grad(E)=94.735 E(BOND)=353.477 E(ANGL)=365.668 | | E(IMPR)=106.501 E(VDW )=16.624 E(CDIH)=31.939 E(NOE )=24.711 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1697.977 E(kin)=805.591 temperature=1004.689 | | Etotal =892.386 grad(E)=97.247 E(BOND)=271.945 E(ANGL)=447.148 | | E(IMPR)=104.460 E(VDW )=16.094 E(CDIH)=29.077 E(NOE )=23.662 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1694.062 E(kin)=786.067 temperature=980.339 | | Etotal =907.996 grad(E)=99.246 E(BOND)=289.211 E(ANGL)=453.184 | | E(IMPR)=99.259 E(VDW )=15.034 E(CDIH)=30.372 E(NOE )=20.936 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1703.167 E(kin)=828.241 temperature=1032.937 | | Etotal =874.926 grad(E)=92.294 E(BOND)=282.075 E(ANGL)=399.519 | | E(IMPR)=125.539 E(VDW )=15.006 E(CDIH)=31.400 E(NOE )=21.386 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1705.924 E(kin)=848.688 temperature=1058.437 | | Etotal =857.236 grad(E)=95.066 E(BOND)=282.650 E(ANGL)=392.203 | | E(IMPR)=107.201 E(VDW )=15.639 E(CDIH)=33.483 E(NOE )=26.060 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1695.305 E(kin)=794.070 temperature=990.320 | | Etotal =901.235 grad(E)=99.042 E(BOND)=285.855 E(ANGL)=439.640 | | E(IMPR)=107.879 E(VDW )=15.735 E(CDIH)=29.769 E(NOE )=22.358 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1689.516 E(kin)=744.367 temperature=928.334 | | Etotal =945.148 grad(E)=100.511 E(BOND)=310.397 E(ANGL)=442.445 | | E(IMPR)=133.234 E(VDW )=15.984 E(CDIH)=20.175 E(NOE )=22.913 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1679.022 E(kin)=792.930 temperature=988.898 | | Etotal =886.092 grad(E)=95.350 E(BOND)=270.573 E(ANGL)=442.930 | | E(IMPR)=113.186 E(VDW )=16.897 E(CDIH)=23.582 E(NOE )=18.923 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1687.621 E(kin)=802.466 temperature=1000.791 | | Etotal =885.155 grad(E)=94.539 E(BOND)=305.477 E(ANGL)=391.273 | | E(IMPR)=113.442 E(VDW )=18.850 E(CDIH)=29.716 E(NOE )=26.397 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1706.178 E(kin)=793.128 temperature=989.145 | | Etotal =913.050 grad(E)=97.072 E(BOND)=331.066 E(ANGL)=405.219 | | E(IMPR)=100.689 E(VDW )=21.782 E(CDIH)=36.584 E(NOE )=17.710 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1699.027 E(kin)=801.257 temperature=999.284 | | Etotal =897.770 grad(E)=96.562 E(BOND)=298.263 E(ANGL)=393.424 | | E(IMPR)=125.131 E(VDW )=23.699 E(CDIH)=35.043 E(NOE )=22.210 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1730.061 E(kin)=821.792 temperature=1024.894 | | Etotal =908.268 grad(E)=101.329 E(BOND)=322.942 E(ANGL)=390.130 | | E(IMPR)=117.716 E(VDW )=23.506 E(CDIH)=35.131 E(NOE )=18.844 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1705.032 E(kin)=802.048 temperature=1000.270 | | Etotal =902.984 grad(E)=96.335 E(BOND)=305.947 E(ANGL)=398.170 | | E(IMPR)=119.362 E(VDW )=23.481 E(CDIH)=37.614 E(NOE )=18.410 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1703.758 E(kin)=831.260 temperature=1036.702 | | Etotal =872.497 grad(E)=93.144 E(BOND)=262.688 E(ANGL)=418.397 | | E(IMPR)=122.857 E(VDW )=24.520 E(CDIH)=31.056 E(NOE )=12.980 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1721.313 E(kin)=781.769 temperature=974.978 | | Etotal =939.544 grad(E)=102.827 E(BOND)=298.244 E(ANGL)=437.219 | | E(IMPR)=121.457 E(VDW )=23.275 E(CDIH)=29.054 E(NOE )=30.294 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1716.413 E(kin)=768.650 temperature=958.618 | | Etotal =947.763 grad(E)=103.809 E(BOND)=356.702 E(ANGL)=412.198 | | E(IMPR)=117.269 E(VDW )=22.507 E(CDIH)=24.014 E(NOE )=15.073 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1687.302 E(kin)=817.048 temperature=1018.977 | | Etotal =870.254 grad(E)=96.306 E(BOND)=310.410 E(ANGL)=398.616 | | E(IMPR)=90.774 E(VDW )=21.805 E(CDIH)=32.591 E(NOE )=16.059 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1705.102 E(kin)=809.691 temperature=1009.802 | | Etotal =895.412 grad(E)=98.751 E(BOND)=305.999 E(ANGL)=422.917 | | E(IMPR)=100.071 E(VDW )=21.053 E(CDIH)=27.012 E(NOE )=18.360 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2866.235 E(kin)=817.817 temperature=1019.936 | | Etotal =2048.418 grad(E)=121.464 E(BOND)=276.680 E(ANGL)=441.757 | | E(IMPR)=87.085 E(VDW )=13.763 E(CDIH)=1207.023 E(NOE )=22.111 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1528.963 E(kin)=747.647 temperature=932.424 | | Etotal =781.316 grad(E)=77.037 E(BOND)=189.120 E(ANGL)=349.122 | | E(IMPR)=90.292 E(VDW )=23.013 E(CDIH)=88.500 E(NOE )=41.269 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981499 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1537.406 E(kin)=747.647 temperature=932.424 | | Etotal =789.759 grad(E)=77.038 E(BOND)=189.120 E(ANGL)=349.122 | | E(IMPR)=90.292 E(VDW )=31.456 E(CDIH)=88.500 E(NOE )=41.269 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1506.775 E(kin)=702.898 temperature=876.615 | | Etotal =803.877 grad(E)=77.372 E(BOND)=211.370 E(ANGL)=352.041 | | E(IMPR)=86.769 E(VDW )=13.874 E(CDIH)=31.072 E(NOE )=108.751 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974017 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1511.302 E(kin)=702.898 temperature=876.615 | | Etotal =808.404 grad(E)=77.376 E(BOND)=211.370 E(ANGL)=352.041 | | E(IMPR)=86.769 E(VDW )=18.401 E(CDIH)=31.072 E(NOE )=108.751 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1467.319 E(kin)=701.781 temperature=875.223 | | Etotal =765.537 grad(E)=73.831 E(BOND)=217.452 E(ANGL)=338.622 | | E(IMPR)=67.270 E(VDW )=51.794 E(CDIH)=38.230 E(NOE )=52.168 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02967 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1486.483 E(kin)=701.781 temperature=875.223 | | Etotal =784.702 grad(E)=73.839 E(BOND)=217.452 E(ANGL)=338.622 | | E(IMPR)=67.270 E(VDW )=70.959 E(CDIH)=38.230 E(NOE )=52.168 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1345.845 E(kin)=659.077 temperature=821.964 | | Etotal =686.768 grad(E)=71.373 E(BOND)=168.133 E(ANGL)=302.140 | | E(IMPR)=75.605 E(VDW )=16.735 E(CDIH)=26.990 E(NOE )=97.165 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02746 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1351.014 E(kin)=659.077 temperature=821.964 | | Etotal =691.937 grad(E)=71.376 E(BOND)=168.133 E(ANGL)=302.140 | | E(IMPR)=75.605 E(VDW )=21.904 E(CDIH)=26.990 E(NOE )=97.165 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1262.219 E(kin)=620.713 temperature=774.119 | | Etotal =641.506 grad(E)=73.914 E(BOND)=167.124 E(ANGL)=290.509 | | E(IMPR)=74.646 E(VDW )=17.624 E(CDIH)=50.931 E(NOE )=40.671 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03216 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1267.527 E(kin)=620.713 temperature=774.119 | | Etotal =646.814 grad(E)=73.925 E(BOND)=167.124 E(ANGL)=290.509 | | E(IMPR)=74.646 E(VDW )=22.932 E(CDIH)=50.931 E(NOE )=40.671 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1220.438 E(kin)=569.684 temperature=710.479 | | Etotal =650.754 grad(E)=74.569 E(BOND)=202.241 E(ANGL)=266.766 | | E(IMPR)=65.331 E(VDW )=19.021 E(CDIH)=23.305 E(NOE )=74.090 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01497 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1225.779 E(kin)=569.684 temperature=710.479 | | Etotal =656.095 grad(E)=74.565 E(BOND)=202.241 E(ANGL)=266.766 | | E(IMPR)=65.331 E(VDW )=24.363 E(CDIH)=23.305 E(NOE )=74.090 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1151.284 E(kin)=540.894 temperature=674.573 | | Etotal =610.390 grad(E)=71.939 E(BOND)=165.889 E(ANGL)=261.000 | | E(IMPR)=80.838 E(VDW )=28.564 E(CDIH)=17.761 E(NOE )=56.338 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03780 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1159.452 E(kin)=540.894 temperature=674.573 | | Etotal =618.558 grad(E)=71.942 E(BOND)=165.889 E(ANGL)=261.000 | | E(IMPR)=80.838 E(VDW )=36.732 E(CDIH)=17.761 E(NOE )=56.338 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1039.182 E(kin)=479.254 temperature=597.699 | | Etotal =559.929 grad(E)=73.423 E(BOND)=166.728 E(ANGL)=238.433 | | E(IMPR)=58.243 E(VDW )=32.318 E(CDIH)=23.442 E(NOE )=40.765 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996164 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1048.227 E(kin)=479.254 temperature=597.699 | | Etotal =568.974 grad(E)=73.435 E(BOND)=166.728 E(ANGL)=238.433 | | E(IMPR)=58.243 E(VDW )=41.363 E(CDIH)=23.442 E(NOE )=40.765 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=986.628 E(kin)=430.272 temperature=536.612 | | Etotal =556.355 grad(E)=68.507 E(BOND)=139.035 E(ANGL)=244.615 | | E(IMPR)=53.999 E(VDW )=29.560 E(CDIH)=15.206 E(NOE )=73.941 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975658 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=994.121 E(kin)=430.272 temperature=536.612 | | Etotal =563.849 grad(E)=68.531 E(BOND)=139.035 E(ANGL)=244.615 | | E(IMPR)=53.999 E(VDW )=37.054 E(CDIH)=15.206 E(NOE )=73.941 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=912.457 E(kin)=402.635 temperature=502.144 | | Etotal =509.822 grad(E)=63.730 E(BOND)=142.618 E(ANGL)=203.530 | | E(IMPR)=48.293 E(VDW )=33.647 E(CDIH)=28.531 E(NOE )=53.202 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00429 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=920.103 E(kin)=402.635 temperature=502.144 | | Etotal =517.468 grad(E)=63.727 E(BOND)=142.618 E(ANGL)=203.530 | | E(IMPR)=48.293 E(VDW )=41.294 E(CDIH)=28.531 E(NOE )=53.202 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=826.957 E(kin)=350.902 temperature=437.625 | | Etotal =476.056 grad(E)=60.771 E(BOND)=119.670 E(ANGL)=199.281 | | E(IMPR)=49.682 E(VDW )=25.526 E(CDIH)=29.488 E(NOE )=52.408 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972500 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=831.741 E(kin)=350.902 temperature=437.625 | | Etotal =480.839 grad(E)=60.782 E(BOND)=119.670 E(ANGL)=199.281 | | E(IMPR)=49.682 E(VDW )=30.310 E(CDIH)=29.488 E(NOE )=52.408 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=746.461 E(kin)=327.686 temperature=408.672 | | Etotal =418.775 grad(E)=54.284 E(BOND)=98.889 E(ANGL)=183.464 | | E(IMPR)=40.752 E(VDW )=24.684 E(CDIH)=28.871 E(NOE )=42.116 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02168 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=750.575 E(kin)=327.686 temperature=408.672 | | Etotal =422.890 grad(E)=54.284 E(BOND)=98.889 E(ANGL)=183.464 | | E(IMPR)=40.752 E(VDW )=28.798 E(CDIH)=28.871 E(NOE )=42.116 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=680.223 E(kin)=288.346 temperature=359.609 | | Etotal =391.877 grad(E)=55.037 E(BOND)=101.255 E(ANGL)=145.295 | | E(IMPR)=37.131 E(VDW )=26.308 E(CDIH)=24.466 E(NOE )=57.422 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02745 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=683.507 E(kin)=288.346 temperature=359.609 | | Etotal =395.161 grad(E)=55.037 E(BOND)=101.255 E(ANGL)=145.295 | | E(IMPR)=37.131 E(VDW )=29.592 E(CDIH)=24.466 E(NOE )=57.422 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=590.999 E(kin)=240.385 temperature=299.795 | | Etotal =350.614 grad(E)=51.213 E(BOND)=94.839 E(ANGL)=134.632 | | E(IMPR)=27.487 E(VDW )=22.334 E(CDIH)=11.240 E(NOE )=60.083 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999316 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=592.169 E(kin)=240.385 temperature=299.795 | | Etotal =351.784 grad(E)=51.241 E(BOND)=94.839 E(ANGL)=134.632 | | E(IMPR)=27.487 E(VDW )=23.503 E(CDIH)=11.240 E(NOE )=60.083 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=510.406 E(kin)=205.975 temperature=256.880 | | Etotal =304.431 grad(E)=46.985 E(BOND)=65.413 E(ANGL)=114.296 | | E(IMPR)=30.506 E(VDW )=14.630 E(CDIH)=16.437 E(NOE )=63.150 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02752 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=510.172 E(kin)=205.975 temperature=256.880 | | Etotal =304.197 grad(E)=47.005 E(BOND)=65.413 E(ANGL)=114.296 | | E(IMPR)=30.506 E(VDW )=14.396 E(CDIH)=16.437 E(NOE )=63.150 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=424.989 E(kin)=152.157 temperature=189.762 | | Etotal =272.832 grad(E)=43.005 E(BOND)=69.339 E(ANGL)=96.101 | | E(IMPR)=22.592 E(VDW )=12.925 E(CDIH)=11.473 E(NOE )=60.402 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948811 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=424.146 E(kin)=152.157 temperature=189.762 | | Etotal =271.989 grad(E)=43.046 E(BOND)=69.339 E(ANGL)=96.101 | | E(IMPR)=22.592 E(VDW )=12.082 E(CDIH)=11.473 E(NOE )=60.402 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.475 E(kin)=121.704 temperature=151.783 | | Etotal =222.770 grad(E)=37.749 E(BOND)=44.549 E(ANGL)=81.442 | | E(IMPR)=20.175 E(VDW )=7.278 E(CDIH)=8.171 E(NOE )=61.155 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01189 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=343.300 E(kin)=121.704 temperature=151.783 | | Etotal =221.596 grad(E)=37.785 E(BOND)=44.549 E(ANGL)=81.442 | | E(IMPR)=20.175 E(VDW )=6.104 E(CDIH)=8.171 E(NOE )=61.155 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.994 E(kin)=81.171 temperature=101.232 | | Etotal =179.823 grad(E)=29.716 E(BOND)=28.382 E(ANGL)=53.212 | | E(IMPR)=16.630 E(VDW )=4.951 E(CDIH)=12.039 E(NOE )=64.609 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01232 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =134.969 grad(E)=2.944 E(BOND)=4.333 E(ANGL)=22.990 | | E(IMPR)=3.251 E(VDW )=28.230 E(CDIH)=9.661 E(NOE )=66.503 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =129.236 grad(E)=2.106 E(BOND)=4.759 E(ANGL)=22.516 | | E(IMPR)=2.755 E(VDW )=23.086 E(CDIH)=8.430 E(NOE )=67.690 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =126.368 grad(E)=1.685 E(BOND)=4.747 E(ANGL)=21.582 | | E(IMPR)=2.485 E(VDW )=21.576 E(CDIH)=8.571 E(NOE )=67.406 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =124.256 grad(E)=1.399 E(BOND)=4.607 E(ANGL)=21.370 | | E(IMPR)=2.444 E(VDW )=19.887 E(CDIH)=9.810 E(NOE )=66.137 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =122.851 grad(E)=1.371 E(BOND)=4.200 E(ANGL)=20.959 | | E(IMPR)=2.365 E(VDW )=20.097 E(CDIH)=10.623 E(NOE )=64.606 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =121.461 grad(E)=1.256 E(BOND)=3.910 E(ANGL)=20.538 | | E(IMPR)=2.491 E(VDW )=19.017 E(CDIH)=11.077 E(NOE )=64.427 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =120.441 grad(E)=1.043 E(BOND)=3.722 E(ANGL)=21.064 | | E(IMPR)=2.635 E(VDW )=17.997 E(CDIH)=11.137 E(NOE )=63.885 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =119.652 grad(E)=0.898 E(BOND)=3.801 E(ANGL)=21.150 | | E(IMPR)=2.782 E(VDW )=17.598 E(CDIH)=11.733 E(NOE )=62.588 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =118.769 grad(E)=1.112 E(BOND)=4.013 E(ANGL)=21.080 | | E(IMPR)=2.710 E(VDW )=17.548 E(CDIH)=12.794 E(NOE )=60.624 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =117.927 grad(E)=1.127 E(BOND)=3.783 E(ANGL)=21.092 | | E(IMPR)=2.927 E(VDW )=17.323 E(CDIH)=13.402 E(NOE )=59.400 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =117.135 grad(E)=1.029 E(BOND)=3.652 E(ANGL)=21.055 | | E(IMPR)=2.926 E(VDW )=16.935 E(CDIH)=13.056 E(NOE )=59.511 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =116.542 grad(E)=0.639 E(BOND)=3.762 E(ANGL)=21.226 | | E(IMPR)=2.840 E(VDW )=16.565 E(CDIH)=13.095 E(NOE )=59.054 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =116.087 grad(E)=0.714 E(BOND)=3.765 E(ANGL)=20.857 | | E(IMPR)=2.724 E(VDW )=16.675 E(CDIH)=13.345 E(NOE )=58.721 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =115.649 grad(E)=0.534 E(BOND)=3.682 E(ANGL)=20.301 | | E(IMPR)=2.523 E(VDW )=17.040 E(CDIH)=13.005 E(NOE )=59.096 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =115.271 grad(E)=0.647 E(BOND)=3.826 E(ANGL)=19.952 | | E(IMPR)=2.613 E(VDW )=17.271 E(CDIH)=12.845 E(NOE )=58.764 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =114.954 grad(E)=0.475 E(BOND)=3.795 E(ANGL)=19.861 | | E(IMPR)=2.641 E(VDW )=17.284 E(CDIH)=12.751 E(NOE )=58.622 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =114.705 grad(E)=0.550 E(BOND)=3.663 E(ANGL)=19.891 | | E(IMPR)=2.552 E(VDW )=17.387 E(CDIH)=12.487 E(NOE )=58.725 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =114.400 grad(E)=0.646 E(BOND)=3.510 E(ANGL)=20.233 | | E(IMPR)=2.626 E(VDW )=17.423 E(CDIH)=12.162 E(NOE )=58.445 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =114.146 grad(E)=0.448 E(BOND)=3.719 E(ANGL)=20.542 | | E(IMPR)=2.720 E(VDW )=17.375 E(CDIH)=12.053 E(NOE )=57.736 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =113.968 grad(E)=0.566 E(BOND)=3.653 E(ANGL)=20.747 | | E(IMPR)=2.761 E(VDW )=17.390 E(CDIH)=11.885 E(NOE )=57.532 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =113.845 grad(E)=0.372 E(BOND)=3.712 E(ANGL)=20.513 | | E(IMPR)=2.761 E(VDW )=17.308 E(CDIH)=12.000 E(NOE )=57.550 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =113.716 grad(E)=0.467 E(BOND)=3.697 E(ANGL)=20.397 | | E(IMPR)=2.745 E(VDW )=17.058 E(CDIH)=12.214 E(NOE )=57.605 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =113.551 grad(E)=0.433 E(BOND)=3.643 E(ANGL)=20.263 | | E(IMPR)=2.741 E(VDW )=16.708 E(CDIH)=12.182 E(NOE )=58.014 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =113.414 grad(E)=0.286 E(BOND)=3.624 E(ANGL)=20.207 | | E(IMPR)=2.699 E(VDW )=16.627 E(CDIH)=12.139 E(NOE )=58.118 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =113.317 grad(E)=0.292 E(BOND)=3.651 E(ANGL)=20.145 | | E(IMPR)=2.671 E(VDW )=16.725 E(CDIH)=12.305 E(NOE )=57.820 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =113.220 grad(E)=0.373 E(BOND)=3.745 E(ANGL)=20.032 | | E(IMPR)=2.689 E(VDW )=16.831 E(CDIH)=12.354 E(NOE )=57.569 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =113.064 grad(E)=0.471 E(BOND)=3.864 E(ANGL)=19.895 | | E(IMPR)=2.709 E(VDW )=16.679 E(CDIH)=12.486 E(NOE )=57.431 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =112.884 grad(E)=0.329 E(BOND)=3.758 E(ANGL)=19.997 | | E(IMPR)=2.723 E(VDW )=16.688 E(CDIH)=12.634 E(NOE )=57.084 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =112.721 grad(E)=0.486 E(BOND)=3.690 E(ANGL)=20.270 | | E(IMPR)=2.666 E(VDW )=16.461 E(CDIH)=12.605 E(NOE )=57.030 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =112.530 grad(E)=0.399 E(BOND)=3.565 E(ANGL)=20.460 | | E(IMPR)=2.700 E(VDW )=16.417 E(CDIH)=12.546 E(NOE )=56.841 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =112.368 grad(E)=0.404 E(BOND)=3.544 E(ANGL)=20.481 | | E(IMPR)=2.662 E(VDW )=16.574 E(CDIH)=12.603 E(NOE )=56.505 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =112.246 grad(E)=0.348 E(BOND)=3.630 E(ANGL)=20.243 | | E(IMPR)=2.668 E(VDW )=16.642 E(CDIH)=12.550 E(NOE )=56.511 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =112.125 grad(E)=0.394 E(BOND)=3.671 E(ANGL)=20.104 | | E(IMPR)=2.662 E(VDW )=16.632 E(CDIH)=12.689 E(NOE )=56.367 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =111.992 grad(E)=0.370 E(BOND)=3.636 E(ANGL)=19.868 | | E(IMPR)=2.675 E(VDW )=16.640 E(CDIH)=12.782 E(NOE )=56.390 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0001 ----------------------- | Etotal =111.919 grad(E)=0.258 E(BOND)=3.598 E(ANGL)=19.828 | | E(IMPR)=2.708 E(VDW )=16.617 E(CDIH)=12.696 E(NOE )=56.472 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =111.849 grad(E)=0.208 E(BOND)=3.596 E(ANGL)=20.091 | | E(IMPR)=2.759 E(VDW )=16.629 E(CDIH)=12.439 E(NOE )=56.334 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0001 ----------------------- | Etotal =111.790 grad(E)=0.284 E(BOND)=3.564 E(ANGL)=20.255 | | E(IMPR)=2.768 E(VDW )=16.685 E(CDIH)=12.335 E(NOE )=56.184 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =111.730 grad(E)=0.265 E(BOND)=3.518 E(ANGL)=20.270 | | E(IMPR)=2.781 E(VDW )=16.776 E(CDIH)=12.446 E(NOE )=55.940 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =111.670 grad(E)=0.314 E(BOND)=3.587 E(ANGL)=20.258 | | E(IMPR)=2.819 E(VDW )=16.834 E(CDIH)=12.566 E(NOE )=55.606 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =111.589 grad(E)=0.273 E(BOND)=3.674 E(ANGL)=20.169 | | E(IMPR)=2.858 E(VDW )=16.803 E(CDIH)=12.735 E(NOE )=55.349 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.066 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.066 E(NOE)= 40.809 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.820588E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -52.721 Energy= 0.016 C= 1.000 Equil= -70.065 Delta= -7.344 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 162.411 Energy= 0.008 C= 1.000 Equil= 147.356 Delta= -5.055 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.056 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.706 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 2.951 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.95126 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.367529E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.517 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.516706 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.362 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.362238 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_58.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_58.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 59.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.116963752E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.13425 -0.19458 0.28145 ang. mom. [amu A/ps] : -595.14265 19290.04083 -571.88754 kin. ener. [Kcal/mol] : 4.34292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1611.719 E(kin)=832.190 temperature=1037.862 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1997.477 E(kin)=809.680 temperature=1009.788 | | Etotal =1187.797 grad(E)=61.285 E(BOND)=232.608 E(ANGL)=389.412 | | E(IMPR)=104.501 E(VDW )=12.735 E(CDIH)=147.594 E(NOE )=300.947 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1912.437 E(kin)=873.403 temperature=1089.260 | | Etotal =1039.034 grad(E)=55.882 E(BOND)=203.901 E(ANGL)=314.236 | | E(IMPR)=91.650 E(VDW )=15.007 E(CDIH)=113.117 E(NOE )=301.123 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1788.356 E(kin)=831.180 temperature=1036.602 | | Etotal =957.176 grad(E)=57.190 E(BOND)=186.595 E(ANGL)=355.048 | | E(IMPR)=90.196 E(VDW )=20.495 E(CDIH)=85.030 E(NOE )=219.812 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1754.012 E(kin)=778.810 temperature=971.288 | | Etotal =975.202 grad(E)=57.956 E(BOND)=210.177 E(ANGL)=351.490 | | E(IMPR)=99.935 E(VDW )=23.086 E(CDIH)=82.658 E(NOE )=207.856 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1762.660 E(kin)=855.149 temperature=1066.494 | | Etotal =907.511 grad(E)=54.627 E(BOND)=195.647 E(ANGL)=335.987 | | E(IMPR)=82.696 E(VDW )=21.184 E(CDIH)=97.601 E(NOE )=174.397 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1682.521 E(kin)=815.623 temperature=1017.200 | | Etotal =866.897 grad(E)=55.263 E(BOND)=195.411 E(ANGL)=319.325 | | E(IMPR)=80.510 E(VDW )=22.765 E(CDIH)=73.377 E(NOE )=175.510 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1715.165 E(kin)=806.273 temperature=1005.539 | | Etotal =908.892 grad(E)=55.255 E(BOND)=164.648 E(ANGL)=401.927 | | E(IMPR)=118.607 E(VDW )=25.095 E(CDIH)=52.678 E(NOE )=145.937 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1641.211 E(kin)=781.590 temperature=974.756 | | Etotal =859.621 grad(E)=54.007 E(BOND)=197.515 E(ANGL)=353.155 | | E(IMPR)=70.737 E(VDW )=23.790 E(CDIH)=68.887 E(NOE )=145.536 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1673.218 E(kin)=795.704 temperature=992.358 | | Etotal =877.514 grad(E)=56.342 E(BOND)=197.681 E(ANGL)=367.423 | | E(IMPR)=105.757 E(VDW )=26.442 E(CDIH)=66.991 E(NOE )=113.220 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1627.228 E(kin)=833.578 temperature=1039.593 | | Etotal =793.650 grad(E)=52.763 E(BOND)=175.587 E(ANGL)=375.356 | | E(IMPR)=86.005 E(VDW )=25.667 E(CDIH)=79.711 E(NOE )=51.323 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1564.589 E(kin)=807.953 temperature=1007.634 | | Etotal =756.636 grad(E)=52.160 E(BOND)=193.453 E(ANGL)=311.176 | | E(IMPR)=89.820 E(VDW )=21.225 E(CDIH)=71.044 E(NOE )=69.917 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1595.817 E(kin)=778.254 temperature=970.596 | | Etotal =817.563 grad(E)=56.590 E(BOND)=188.326 E(ANGL)=355.462 | | E(IMPR)=84.526 E(VDW )=19.209 E(CDIH)=84.815 E(NOE )=85.225 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1651.208 E(kin)=810.313 temperature=1010.577 | | Etotal =840.895 grad(E)=53.800 E(BOND)=186.145 E(ANGL)=355.784 | | E(IMPR)=104.180 E(VDW )=20.282 E(CDIH)=87.966 E(NOE )=86.539 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1685.996 E(kin)=790.082 temperature=985.347 | | Etotal =895.914 grad(E)=56.359 E(BOND)=211.665 E(ANGL)=391.980 | | E(IMPR)=97.372 E(VDW )=16.983 E(CDIH)=98.355 E(NOE )=79.558 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1669.125 E(kin)=811.010 temperature=1011.447 | | Etotal =858.115 grad(E)=54.508 E(BOND)=174.748 E(ANGL)=391.331 | | E(IMPR)=86.978 E(VDW )=17.562 E(CDIH)=91.567 E(NOE )=95.929 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1609.180 E(kin)=771.308 temperature=961.933 | | Etotal =837.872 grad(E)=57.191 E(BOND)=192.270 E(ANGL)=349.603 | | E(IMPR)=110.457 E(VDW )=18.804 E(CDIH)=70.457 E(NOE )=96.282 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1614.191 E(kin)=801.263 temperature=999.291 | | Etotal =812.928 grad(E)=57.173 E(BOND)=204.353 E(ANGL)=317.134 | | E(IMPR)=95.343 E(VDW )=17.322 E(CDIH)=75.781 E(NOE )=102.995 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1619.921 E(kin)=794.771 temperature=991.195 | | Etotal =825.150 grad(E)=55.004 E(BOND)=162.586 E(ANGL)=348.412 | | E(IMPR)=103.865 E(VDW )=18.761 E(CDIH)=96.179 E(NOE )=95.348 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1656.498 E(kin)=790.814 temperature=986.259 | | Etotal =865.684 grad(E)=57.376 E(BOND)=192.645 E(ANGL)=425.962 | | E(IMPR)=56.051 E(VDW )=19.090 E(CDIH)=114.459 E(NOE )=57.476 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1627.452 E(kin)=816.330 temperature=1018.082 | | Etotal =811.122 grad(E)=55.863 E(BOND)=184.222 E(ANGL)=364.777 | | E(IMPR)=106.479 E(VDW )=18.488 E(CDIH)=111.119 E(NOE )=26.036 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1585.215 E(kin)=829.536 temperature=1034.551 | | Etotal =755.679 grad(E)=53.566 E(BOND)=179.184 E(ANGL)=308.735 | | E(IMPR)=132.456 E(VDW )=17.117 E(CDIH)=93.631 E(NOE )=24.556 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1605.982 E(kin)=798.034 temperature=995.264 | | Etotal =807.948 grad(E)=55.580 E(BOND)=171.267 E(ANGL)=371.797 | | E(IMPR)=119.344 E(VDW )=16.752 E(CDIH)=71.555 E(NOE )=57.233 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1636.949 E(kin)=797.874 temperature=995.064 | | Etotal =839.075 grad(E)=56.207 E(BOND)=215.583 E(ANGL)=379.834 | | E(IMPR)=129.571 E(VDW )=20.880 E(CDIH)=68.524 E(NOE )=24.682 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1570.858 E(kin)=798.672 temperature=996.060 | | Etotal =772.186 grad(E)=55.824 E(BOND)=224.278 E(ANGL)=344.475 | | E(IMPR)=91.624 E(VDW )=23.699 E(CDIH)=64.298 E(NOE )=23.812 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1582.325 E(kin)=799.516 temperature=997.113 | | Etotal =782.809 grad(E)=56.684 E(BOND)=212.064 E(ANGL)=364.256 | | E(IMPR)=115.294 E(VDW )=22.333 E(CDIH)=57.027 E(NOE )=11.836 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1576.225 E(kin)=795.179 temperature=991.703 | | Etotal =781.047 grad(E)=55.901 E(BOND)=204.740 E(ANGL)=369.881 | | E(IMPR)=104.663 E(VDW )=20.272 E(CDIH)=49.265 E(NOE )=32.226 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1594.249 E(kin)=793.814 temperature=990.001 | | Etotal =800.435 grad(E)=56.352 E(BOND)=199.966 E(ANGL)=372.382 | | E(IMPR)=91.645 E(VDW )=21.774 E(CDIH)=74.761 E(NOE )=39.908 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1632.525 E(kin)=808.238 temperature=1007.990 | | Etotal =824.287 grad(E)=56.050 E(BOND)=184.899 E(ANGL)=384.681 | | E(IMPR)=99.840 E(VDW )=25.253 E(CDIH)=93.472 E(NOE )=36.142 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1645.160 E(kin)=794.642 temperature=991.034 | | Etotal =850.518 grad(E)=56.487 E(BOND)=218.033 E(ANGL)=421.347 | | E(IMPR)=66.887 E(VDW )=25.542 E(CDIH)=63.886 E(NOE )=54.824 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1637.853 E(kin)=807.906 temperature=1007.576 | | Etotal =829.947 grad(E)=56.416 E(BOND)=195.629 E(ANGL)=369.486 | | E(IMPR)=88.419 E(VDW )=27.137 E(CDIH)=69.514 E(NOE )=79.762 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1651.900 E(kin)=788.999 temperature=983.997 | | Etotal =862.900 grad(E)=56.879 E(BOND)=213.355 E(ANGL)=409.354 | | E(IMPR)=90.819 E(VDW )=25.164 E(CDIH)=61.056 E(NOE )=63.151 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1647.928 E(kin)=793.475 temperature=989.578 | | Etotal =854.453 grad(E)=55.855 E(BOND)=206.659 E(ANGL)=385.325 | | E(IMPR)=121.634 E(VDW )=25.434 E(CDIH)=44.104 E(NOE )=71.298 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1639.941 E(kin)=796.888 temperature=993.834 | | Etotal =843.053 grad(E)=55.552 E(BOND)=188.923 E(ANGL)=408.173 | | E(IMPR)=99.315 E(VDW )=25.439 E(CDIH)=48.892 E(NOE )=72.312 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1634.692 E(kin)=793.908 temperature=990.118 | | Etotal =840.784 grad(E)=57.617 E(BOND)=232.224 E(ANGL)=375.431 | | E(IMPR)=97.969 E(VDW )=23.898 E(CDIH)=46.967 E(NOE )=64.296 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1604.664 E(kin)=839.296 temperature=1046.724 | | Etotal =765.368 grad(E)=55.721 E(BOND)=212.526 E(ANGL)=361.272 | | E(IMPR)=83.996 E(VDW )=20.375 E(CDIH)=44.762 E(NOE )=42.437 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1561.588 E(kin)=751.697 temperature=937.475 | | Etotal =809.891 grad(E)=59.252 E(BOND)=207.860 E(ANGL)=395.464 | | E(IMPR)=90.732 E(VDW )=19.215 E(CDIH)=55.916 E(NOE )=40.704 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1587.929 E(kin)=816.131 temperature=1017.834 | | Etotal =771.798 grad(E)=54.799 E(BOND)=192.081 E(ANGL)=355.792 | | E(IMPR)=104.076 E(VDW )=19.124 E(CDIH)=43.863 E(NOE )=56.863 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1634.288 E(kin)=820.847 temperature=1023.715 | | Etotal =813.441 grad(E)=55.584 E(BOND)=238.877 E(ANGL)=376.457 | | E(IMPR)=80.364 E(VDW )=20.474 E(CDIH)=54.145 E(NOE )=43.124 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1640.690 E(kin)=785.862 temperature=980.084 | | Etotal =854.828 grad(E)=57.788 E(BOND)=210.284 E(ANGL)=448.405 | | E(IMPR)=80.073 E(VDW )=24.496 E(CDIH)=70.344 E(NOE )=21.226 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1578.338 E(kin)=820.845 temperature=1023.713 | | Etotal =757.493 grad(E)=56.436 E(BOND)=197.674 E(ANGL)=381.278 | | E(IMPR)=80.405 E(VDW )=26.408 E(CDIH)=55.730 E(NOE )=15.999 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1569.660 E(kin)=817.723 temperature=1019.819 | | Etotal =751.937 grad(E)=54.262 E(BOND)=213.122 E(ANGL)=357.933 | | E(IMPR)=80.837 E(VDW )=27.056 E(CDIH)=54.884 E(NOE )=18.105 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1549.058 E(kin)=796.015 temperature=992.746 | | Etotal =753.043 grad(E)=56.251 E(BOND)=191.168 E(ANGL)=388.975 | | E(IMPR)=85.056 E(VDW )=26.882 E(CDIH)=43.726 E(NOE )=17.235 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1535.425 E(kin)=795.069 temperature=991.566 | | Etotal =740.356 grad(E)=56.235 E(BOND)=193.770 E(ANGL)=365.875 | | E(IMPR)=94.572 E(VDW )=26.540 E(CDIH)=44.276 E(NOE )=15.324 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1555.467 E(kin)=802.503 temperature=1000.837 | | Etotal =752.964 grad(E)=52.991 E(BOND)=195.091 E(ANGL)=381.187 | | E(IMPR)=82.506 E(VDW )=27.186 E(CDIH)=49.224 E(NOE )=17.770 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1611.061 E(kin)=773.690 temperature=964.903 | | Etotal =837.371 grad(E)=55.477 E(BOND)=207.026 E(ANGL)=429.657 | | E(IMPR)=83.415 E(VDW )=27.581 E(CDIH)=64.290 E(NOE )=25.404 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1657.439 E(kin)=778.143 temperature=970.457 | | Etotal =879.296 grad(E)=57.191 E(BOND)=264.168 E(ANGL)=365.707 | | E(IMPR)=91.061 E(VDW )=30.160 E(CDIH)=76.891 E(NOE )=51.309 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1672.515 E(kin)=803.157 temperature=1001.653 | | Etotal =869.358 grad(E)=58.042 E(BOND)=238.781 E(ANGL)=389.545 | | E(IMPR)=82.232 E(VDW )=34.594 E(CDIH)=65.050 E(NOE )=59.155 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1609.256 E(kin)=783.640 temperature=977.313 | | Etotal =825.616 grad(E)=57.649 E(BOND)=238.841 E(ANGL)=395.818 | | E(IMPR)=82.846 E(VDW )=38.543 E(CDIH)=53.760 E(NOE )=15.808 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1651.256 E(kin)=802.323 temperature=1000.613 | | Etotal =848.932 grad(E)=58.529 E(BOND)=249.195 E(ANGL)=385.420 | | E(IMPR)=99.490 E(VDW )=38.604 E(CDIH)=58.009 E(NOE )=18.215 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1603.858 E(kin)=797.056 temperature=994.044 | | Etotal =806.802 grad(E)=57.405 E(BOND)=214.079 E(ANGL)=361.587 | | E(IMPR)=114.679 E(VDW )=33.502 E(CDIH)=58.611 E(NOE )=24.345 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1600.900 E(kin)=807.793 temperature=1007.434 | | Etotal =793.108 grad(E)=55.832 E(BOND)=208.674 E(ANGL)=382.585 | | E(IMPR)=79.269 E(VDW )=28.496 E(CDIH)=51.529 E(NOE )=42.555 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1599.201 E(kin)=775.355 temperature=966.980 | | Etotal =823.846 grad(E)=58.818 E(BOND)=245.468 E(ANGL)=380.720 | | E(IMPR)=63.229 E(VDW )=25.909 E(CDIH)=55.473 E(NOE )=53.048 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1638.080 E(kin)=817.911 temperature=1020.053 | | Etotal =820.169 grad(E)=56.721 E(BOND)=206.481 E(ANGL)=416.574 | | E(IMPR)=70.792 E(VDW )=25.230 E(CDIH)=53.967 E(NOE )=47.126 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1641.727 E(kin)=804.969 temperature=1003.913 | | Etotal =836.758 grad(E)=57.701 E(BOND)=215.595 E(ANGL)=400.317 | | E(IMPR)=90.896 E(VDW )=23.016 E(CDIH)=55.751 E(NOE )=51.183 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1641.349 E(kin)=794.403 temperature=990.735 | | Etotal =846.946 grad(E)=58.966 E(BOND)=230.961 E(ANGL)=441.038 | | E(IMPR)=77.112 E(VDW )=23.037 E(CDIH)=35.989 E(NOE )=38.810 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1600.169 E(kin)=782.082 temperature=975.370 | | Etotal =818.087 grad(E)=61.181 E(BOND)=232.921 E(ANGL)=398.602 | | E(IMPR)=109.459 E(VDW )=22.998 E(CDIH)=32.375 E(NOE )=21.731 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1584.300 E(kin)=802.045 temperature=1000.267 | | Etotal =782.254 grad(E)=57.916 E(BOND)=230.415 E(ANGL)=373.853 | | E(IMPR)=103.477 E(VDW )=21.822 E(CDIH)=32.047 E(NOE )=20.640 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1589.023 E(kin)=807.073 temperature=1006.537 | | Etotal =781.950 grad(E)=58.832 E(BOND)=225.349 E(ANGL)=378.861 | | E(IMPR)=95.836 E(VDW )=21.267 E(CDIH)=43.655 E(NOE )=16.982 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1567.206 E(kin)=802.920 temperature=1001.358 | | Etotal =764.286 grad(E)=58.637 E(BOND)=217.283 E(ANGL)=366.197 | | E(IMPR)=85.695 E(VDW )=22.312 E(CDIH)=48.294 E(NOE )=24.504 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1579.195 E(kin)=800.945 temperature=998.895 | | Etotal =778.249 grad(E)=59.257 E(BOND)=223.486 E(ANGL)=383.879 | | E(IMPR)=87.069 E(VDW )=22.409 E(CDIH)=30.638 E(NOE )=30.769 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1559.372 E(kin)=815.286 temperature=1016.779 | | Etotal =744.087 grad(E)=58.314 E(BOND)=217.399 E(ANGL)=361.393 | | E(IMPR)=88.893 E(VDW )=23.104 E(CDIH)=35.610 E(NOE )=17.686 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1610.329 E(kin)=811.345 temperature=1011.865 | | Etotal =798.984 grad(E)=61.329 E(BOND)=247.127 E(ANGL)=395.116 | | E(IMPR)=71.504 E(VDW )=22.785 E(CDIH)=38.447 E(NOE )=24.004 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1599.611 E(kin)=802.731 temperature=1001.122 | | Etotal =796.880 grad(E)=60.105 E(BOND)=242.758 E(ANGL)=369.574 | | E(IMPR)=70.184 E(VDW )=24.564 E(CDIH)=50.496 E(NOE )=39.305 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1594.458 E(kin)=793.018 temperature=989.008 | | Etotal =801.440 grad(E)=61.876 E(BOND)=257.695 E(ANGL)=393.857 | | E(IMPR)=80.598 E(VDW )=25.351 E(CDIH)=27.590 E(NOE )=16.349 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1565.837 E(kin)=805.123 temperature=1004.105 | | Etotal =760.714 grad(E)=59.668 E(BOND)=217.957 E(ANGL)=384.586 | | E(IMPR)=69.992 E(VDW )=27.975 E(CDIH)=24.314 E(NOE )=35.890 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1582.381 E(kin)=817.971 temperature=1020.128 | | Etotal =764.410 grad(E)=58.034 E(BOND)=223.496 E(ANGL)=392.418 | | E(IMPR)=68.240 E(VDW )=29.699 E(CDIH)=28.270 E(NOE )=22.286 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1626.442 E(kin)=811.544 temperature=1012.113 | | Etotal =814.898 grad(E)=58.774 E(BOND)=257.472 E(ANGL)=380.361 | | E(IMPR)=87.378 E(VDW )=30.916 E(CDIH)=32.668 E(NOE )=26.102 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1617.575 E(kin)=782.379 temperature=975.740 | | Etotal =835.196 grad(E)=61.125 E(BOND)=241.946 E(ANGL)=420.974 | | E(IMPR)=107.450 E(VDW )=28.473 E(CDIH)=25.459 E(NOE )=10.893 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1599.352 E(kin)=777.231 temperature=969.319 | | Etotal =822.121 grad(E)=60.987 E(BOND)=235.912 E(ANGL)=414.817 | | E(IMPR)=91.435 E(VDW )=24.678 E(CDIH)=31.067 E(NOE )=24.211 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1581.196 E(kin)=831.958 temperature=1037.572 | | Etotal =749.238 grad(E)=60.678 E(BOND)=258.149 E(ANGL)=359.395 | | E(IMPR)=59.814 E(VDW )=20.855 E(CDIH)=31.579 E(NOE )=19.446 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1587.544 E(kin)=804.264 temperature=1003.034 | | Etotal =783.280 grad(E)=59.897 E(BOND)=277.372 E(ANGL)=361.403 | | E(IMPR)=63.768 E(VDW )=19.077 E(CDIH)=45.799 E(NOE )=15.861 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1577.769 E(kin)=787.962 temperature=982.702 | | Etotal =789.807 grad(E)=61.794 E(BOND)=270.342 E(ANGL)=351.652 | | E(IMPR)=73.791 E(VDW )=17.672 E(CDIH)=52.960 E(NOE )=23.391 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1617.258 E(kin)=813.529 temperature=1014.589 | | Etotal =803.728 grad(E)=62.912 E(BOND)=240.458 E(ANGL)=384.109 | | E(IMPR)=77.986 E(VDW )=16.636 E(CDIH)=50.741 E(NOE )=33.798 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1608.932 E(kin)=859.763 temperature=1072.249 | | Etotal =749.168 grad(E)=62.171 E(BOND)=234.572 E(ANGL)=358.232 | | E(IMPR)=72.239 E(VDW )=16.968 E(CDIH)=43.249 E(NOE )=23.907 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1569.918 E(kin)=797.871 temperature=995.061 | | Etotal =772.047 grad(E)=62.940 E(BOND)=255.748 E(ANGL)=353.671 | | E(IMPR)=83.773 E(VDW )=17.379 E(CDIH)=43.055 E(NOE )=18.420 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1577.361 E(kin)=815.914 temperature=1017.562 | | Etotal =761.447 grad(E)=62.298 E(BOND)=249.230 E(ANGL)=378.061 | | E(IMPR)=60.431 E(VDW )=18.319 E(CDIH)=40.776 E(NOE )=14.629 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1587.369 E(kin)=829.602 temperature=1034.633 | | Etotal =757.768 grad(E)=60.292 E(BOND)=226.403 E(ANGL)=352.568 | | E(IMPR)=91.350 E(VDW )=17.852 E(CDIH)=40.745 E(NOE )=28.849 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1583.722 E(kin)=801.938 temperature=1000.133 | | Etotal =781.784 grad(E)=62.682 E(BOND)=233.064 E(ANGL)=399.082 | | E(IMPR)=86.046 E(VDW )=18.774 E(CDIH)=33.408 E(NOE )=11.410 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1603.964 E(kin)=815.677 temperature=1017.267 | | Etotal =788.287 grad(E)=61.459 E(BOND)=245.954 E(ANGL)=377.787 | | E(IMPR)=92.674 E(VDW )=20.252 E(CDIH)=28.075 E(NOE )=23.545 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1621.188 E(kin)=826.148 temperature=1030.327 | | Etotal =795.040 grad(E)=60.672 E(BOND)=226.727 E(ANGL)=384.740 | | E(IMPR)=103.148 E(VDW )=22.995 E(CDIH)=31.682 E(NOE )=25.747 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1602.614 E(kin)=800.213 temperature=997.981 | | Etotal =802.402 grad(E)=64.086 E(BOND)=248.199 E(ANGL)=382.729 | | E(IMPR)=82.229 E(VDW )=21.760 E(CDIH)=30.278 E(NOE )=37.206 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1589.075 E(kin)=793.461 temperature=989.561 | | Etotal =795.614 grad(E)=62.373 E(BOND)=266.697 E(ANGL)=364.715 | | E(IMPR)=76.477 E(VDW )=20.989 E(CDIH)=38.524 E(NOE )=28.212 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1594.268 E(kin)=853.073 temperature=1063.905 | | Etotal =741.195 grad(E)=59.695 E(BOND)=243.801 E(ANGL)=354.589 | | E(IMPR)=66.131 E(VDW )=20.377 E(CDIH)=40.125 E(NOE )=16.172 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1597.143 E(kin)=768.437 temperature=958.352 | | Etotal =828.707 grad(E)=65.098 E(BOND)=275.846 E(ANGL)=398.784 | | E(IMPR)=84.021 E(VDW )=20.602 E(CDIH)=30.799 E(NOE )=18.654 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1606.777 E(kin)=828.783 temperature=1033.613 | | Etotal =777.994 grad(E)=62.049 E(BOND)=255.459 E(ANGL)=360.914 | | E(IMPR)=76.038 E(VDW )=21.507 E(CDIH)=32.412 E(NOE )=31.664 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1628.618 E(kin)=828.575 temperature=1033.353 | | Etotal =800.043 grad(E)=64.204 E(BOND)=253.671 E(ANGL)=374.781 | | E(IMPR)=87.035 E(VDW )=19.138 E(CDIH)=33.050 E(NOE )=32.369 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1605.728 E(kin)=789.527 temperature=984.654 | | Etotal =816.202 grad(E)=64.034 E(BOND)=295.701 E(ANGL)=372.754 | | E(IMPR)=70.336 E(VDW )=16.453 E(CDIH)=32.983 E(NOE )=27.976 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1594.452 E(kin)=798.796 temperature=996.215 | | Etotal =795.655 grad(E)=64.289 E(BOND)=259.138 E(ANGL)=370.378 | | E(IMPR)=96.805 E(VDW )=14.172 E(CDIH)=20.365 E(NOE )=34.797 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1599.742 E(kin)=821.296 temperature=1024.275 | | Etotal =778.446 grad(E)=63.912 E(BOND)=262.166 E(ANGL)=351.699 | | E(IMPR)=87.886 E(VDW )=15.122 E(CDIH)=30.212 E(NOE )=31.361 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1592.512 E(kin)=799.572 temperature=997.182 | | Etotal =792.940 grad(E)=64.430 E(BOND)=277.286 E(ANGL)=372.051 | | E(IMPR)=78.850 E(VDW )=16.461 E(CDIH)=31.289 E(NOE )=17.003 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1591.379 E(kin)=816.858 temperature=1018.740 | | Etotal =774.521 grad(E)=63.338 E(BOND)=252.376 E(ANGL)=383.000 | | E(IMPR)=83.658 E(VDW )=17.930 E(CDIH)=21.638 E(NOE )=15.919 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1602.088 E(kin)=784.967 temperature=978.967 | | Etotal =817.121 grad(E)=63.120 E(BOND)=257.574 E(ANGL)=384.930 | | E(IMPR)=95.349 E(VDW )=17.293 E(CDIH)=23.888 E(NOE )=38.086 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1573.183 E(kin)=817.343 temperature=1019.344 | | Etotal =755.840 grad(E)=64.186 E(BOND)=267.850 E(ANGL)=346.335 | | E(IMPR)=66.470 E(VDW )=18.373 E(CDIH)=24.728 E(NOE )=32.085 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1569.314 E(kin)=801.810 temperature=999.973 | | Etotal =767.504 grad(E)=64.559 E(BOND)=297.101 E(ANGL)=341.512 | | E(IMPR)=72.683 E(VDW )=19.996 E(CDIH)=16.385 E(NOE )=19.827 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1560.953 E(kin)=816.196 temperature=1017.914 | | Etotal =744.757 grad(E)=62.985 E(BOND)=270.014 E(ANGL)=340.832 | | E(IMPR)=89.349 E(VDW )=17.983 E(CDIH)=14.558 E(NOE )=12.020 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1591.223 E(kin)=807.725 temperature=1007.349 | | Etotal =783.499 grad(E)=62.599 E(BOND)=241.200 E(ANGL)=400.501 | | E(IMPR)=86.391 E(VDW )=17.156 E(CDIH)=19.247 E(NOE )=19.003 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1587.089 E(kin)=838.037 temperature=1045.153 | | Etotal =749.053 grad(E)=62.750 E(BOND)=261.172 E(ANGL)=338.551 | | E(IMPR)=84.730 E(VDW )=16.881 E(CDIH)=24.668 E(NOE )=23.050 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1591.016 E(kin)=830.782 temperature=1036.105 | | Etotal =760.234 grad(E)=65.388 E(BOND)=261.629 E(ANGL)=347.712 | | E(IMPR)=77.437 E(VDW )=16.405 E(CDIH)=25.749 E(NOE )=31.301 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1581.611 E(kin)=783.325 temperature=976.920 | | Etotal =798.286 grad(E)=65.575 E(BOND)=267.751 E(ANGL)=389.491 | | E(IMPR)=86.505 E(VDW )=15.467 E(CDIH)=27.046 E(NOE )=12.027 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1569.994 E(kin)=801.352 temperature=999.402 | | Etotal =768.641 grad(E)=63.307 E(BOND)=266.283 E(ANGL)=352.093 | | E(IMPR)=86.587 E(VDW )=15.738 E(CDIH)=27.556 E(NOE )=20.386 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1582.444 E(kin)=752.343 temperature=938.280 | | Etotal =830.102 grad(E)=67.690 E(BOND)=282.065 E(ANGL)=397.874 | | E(IMPR)=93.119 E(VDW )=14.383 E(CDIH)=30.884 E(NOE )=11.776 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1600.077 E(kin)=796.293 temperature=993.093 | | Etotal =803.784 grad(E)=67.060 E(BOND)=293.905 E(ANGL)=358.786 | | E(IMPR)=83.353 E(VDW )=14.332 E(CDIH)=29.530 E(NOE )=23.876 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1612.127 E(kin)=841.467 temperature=1049.431 | | Etotal =770.661 grad(E)=65.072 E(BOND)=271.318 E(ANGL)=364.446 | | E(IMPR)=66.747 E(VDW )=15.607 E(CDIH)=32.848 E(NOE )=19.695 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1579.553 E(kin)=779.441 temperature=972.075 | | Etotal =800.112 grad(E)=66.090 E(BOND)=257.941 E(ANGL)=407.865 | | E(IMPR)=72.083 E(VDW )=15.417 E(CDIH)=29.575 E(NOE )=17.231 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1563.258 E(kin)=783.501 temperature=977.139 | | Etotal =779.757 grad(E)=64.687 E(BOND)=259.024 E(ANGL)=374.090 | | E(IMPR)=84.621 E(VDW )=18.488 E(CDIH)=29.393 E(NOE )=14.141 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1574.402 E(kin)=791.747 temperature=987.423 | | Etotal =782.655 grad(E)=66.185 E(BOND)=258.998 E(ANGL)=390.220 | | E(IMPR)=64.603 E(VDW )=21.929 E(CDIH)=25.843 E(NOE )=21.062 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1576.259 E(kin)=781.484 temperature=974.623 | | Etotal =794.775 grad(E)=68.671 E(BOND)=324.357 E(ANGL)=347.150 | | E(IMPR)=56.252 E(VDW )=25.122 E(CDIH)=30.825 E(NOE )=11.069 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1572.511 E(kin)=807.279 temperature=1006.794 | | Etotal =765.232 grad(E)=65.640 E(BOND)=296.591 E(ANGL)=333.454 | | E(IMPR)=59.667 E(VDW )=27.303 E(CDIH)=27.615 E(NOE )=20.603 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1586.903 E(kin)=756.837 temperature=943.886 | | Etotal =830.065 grad(E)=68.892 E(BOND)=301.661 E(ANGL)=391.863 | | E(IMPR)=71.864 E(VDW )=26.722 E(CDIH)=19.819 E(NOE )=18.136 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1583.348 E(kin)=869.035 temperature=1083.812 | | Etotal =714.313 grad(E)=63.467 E(BOND)=268.565 E(ANGL)=329.043 | | E(IMPR)=57.734 E(VDW )=23.423 E(CDIH)=21.482 E(NOE )=14.066 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1605.070 E(kin)=774.821 temperature=966.314 | | Etotal =830.249 grad(E)=70.571 E(BOND)=321.619 E(ANGL)=375.022 | | E(IMPR)=78.716 E(VDW )=21.276 E(CDIH)=21.078 E(NOE )=12.539 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1569.069 E(kin)=816.932 temperature=1018.832 | | Etotal =752.137 grad(E)=65.355 E(BOND)=263.975 E(ANGL)=363.222 | | E(IMPR)=53.938 E(VDW )=18.218 E(CDIH)=33.029 E(NOE )=19.755 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1580.290 E(kin)=817.339 temperature=1019.341 | | Etotal =762.951 grad(E)=67.257 E(BOND)=280.065 E(ANGL)=362.157 | | E(IMPR)=61.247 E(VDW )=16.739 E(CDIH)=26.613 E(NOE )=16.130 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1573.844 E(kin)=833.783 temperature=1039.848 | | Etotal =740.061 grad(E)=63.508 E(BOND)=246.689 E(ANGL)=358.797 | | E(IMPR)=73.704 E(VDW )=17.127 E(CDIH)=27.382 E(NOE )=16.362 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1582.775 E(kin)=790.515 temperature=985.887 | | Etotal =792.259 grad(E)=65.735 E(BOND)=290.481 E(ANGL)=364.712 | | E(IMPR)=77.548 E(VDW )=16.647 E(CDIH)=25.463 E(NOE )=17.408 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1593.881 E(kin)=826.839 temperature=1031.187 | | Etotal =767.043 grad(E)=64.100 E(BOND)=272.658 E(ANGL)=332.865 | | E(IMPR)=88.519 E(VDW )=15.070 E(CDIH)=33.153 E(NOE )=24.778 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1581.992 E(kin)=789.312 temperature=984.386 | | Etotal =792.680 grad(E)=66.970 E(BOND)=281.081 E(ANGL)=374.410 | | E(IMPR)=78.749 E(VDW )=15.139 E(CDIH)=27.226 E(NOE )=16.075 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1589.451 E(kin)=834.026 temperature=1040.151 | | Etotal =755.424 grad(E)=66.760 E(BOND)=293.909 E(ANGL)=325.094 | | E(IMPR)=77.654 E(VDW )=14.956 E(CDIH)=23.923 E(NOE )=19.889 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1601.840 E(kin)=768.097 temperature=957.928 | | Etotal =833.744 grad(E)=67.166 E(BOND)=276.970 E(ANGL)=410.351 | | E(IMPR)=85.456 E(VDW )=13.827 E(CDIH)=27.218 E(NOE )=19.922 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1605.119 E(kin)=787.355 temperature=981.946 | | Etotal =817.763 grad(E)=69.184 E(BOND)=267.352 E(ANGL)=387.954 | | E(IMPR)=79.923 E(VDW )=13.916 E(CDIH)=33.025 E(NOE )=35.593 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1601.585 E(kin)=826.072 temperature=1030.232 | | Etotal =775.513 grad(E)=65.862 E(BOND)=283.463 E(ANGL)=362.553 | | E(IMPR)=60.504 E(VDW )=13.523 E(CDIH)=32.260 E(NOE )=23.210 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1611.603 E(kin)=743.114 temperature=926.771 | | Etotal =868.488 grad(E)=69.239 E(BOND)=330.261 E(ANGL)=377.454 | | E(IMPR)=77.949 E(VDW )=14.199 E(CDIH)=48.932 E(NOE )=19.692 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1632.982 E(kin)=807.158 temperature=1006.643 | | Etotal =825.824 grad(E)=65.945 E(BOND)=274.256 E(ANGL)=379.092 | | E(IMPR)=86.672 E(VDW )=13.281 E(CDIH)=36.349 E(NOE )=36.175 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1618.933 E(kin)=819.055 temperature=1021.481 | | Etotal =799.877 grad(E)=65.851 E(BOND)=263.772 E(ANGL)=392.689 | | E(IMPR)=75.449 E(VDW )=11.821 E(CDIH)=34.518 E(NOE )=21.629 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1616.981 E(kin)=824.249 temperature=1027.958 | | Etotal =792.732 grad(E)=64.377 E(BOND)=262.182 E(ANGL)=362.954 | | E(IMPR)=82.554 E(VDW )=13.151 E(CDIH)=34.419 E(NOE )=37.472 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1595.267 E(kin)=766.339 temperature=955.735 | | Etotal =828.928 grad(E)=67.320 E(BOND)=276.706 E(ANGL)=380.495 | | E(IMPR)=101.345 E(VDW )=15.239 E(CDIH)=25.380 E(NOE )=29.763 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1631.445 E(kin)=788.913 temperature=983.888 | | Etotal =842.532 grad(E)=69.419 E(BOND)=292.874 E(ANGL)=386.837 | | E(IMPR)=78.394 E(VDW )=20.040 E(CDIH)=31.924 E(NOE )=32.463 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1628.009 E(kin)=775.609 temperature=967.297 | | Etotal =852.399 grad(E)=67.587 E(BOND)=265.597 E(ANGL)=394.528 | | E(IMPR)=97.855 E(VDW )=22.778 E(CDIH)=37.119 E(NOE )=34.522 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1626.336 E(kin)=813.304 temperature=1014.308 | | Etotal =813.032 grad(E)=68.001 E(BOND)=273.391 E(ANGL)=369.667 | | E(IMPR)=83.040 E(VDW )=27.065 E(CDIH)=32.016 E(NOE )=27.854 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1608.072 E(kin)=800.884 temperature=998.818 | | Etotal =807.188 grad(E)=64.521 E(BOND)=265.360 E(ANGL)=373.669 | | E(IMPR)=83.614 E(VDW )=29.405 E(CDIH)=22.910 E(NOE )=32.230 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1613.818 E(kin)=798.026 temperature=995.253 | | Etotal =815.792 grad(E)=67.208 E(BOND)=294.276 E(ANGL)=358.621 | | E(IMPR)=81.047 E(VDW )=30.133 E(CDIH)=28.610 E(NOE )=23.105 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1640.487 E(kin)=772.695 temperature=963.662 | | Etotal =867.792 grad(E)=65.313 E(BOND)=280.401 E(ANGL)=397.220 | | E(IMPR)=93.515 E(VDW )=30.481 E(CDIH)=38.535 E(NOE )=27.641 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1600.008 E(kin)=831.337 temperature=1036.797 | | Etotal =768.672 grad(E)=62.565 E(BOND)=221.210 E(ANGL)=383.360 | | E(IMPR)=86.350 E(VDW )=31.206 E(CDIH)=26.548 E(NOE )=19.999 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1603.076 E(kin)=792.977 temperature=988.957 | | Etotal =810.099 grad(E)=68.326 E(BOND)=280.351 E(ANGL)=373.630 | | E(IMPR)=76.620 E(VDW )=30.302 E(CDIH)=29.189 E(NOE )=20.006 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1597.655 E(kin)=790.342 temperature=985.671 | | Etotal =807.312 grad(E)=63.169 E(BOND)=281.810 E(ANGL)=380.033 | | E(IMPR)=75.614 E(VDW )=29.395 E(CDIH)=22.339 E(NOE )=18.121 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1604.036 E(kin)=825.429 temperature=1029.430 | | Etotal =778.607 grad(E)=63.133 E(BOND)=242.526 E(ANGL)=389.590 | | E(IMPR)=66.784 E(VDW )=26.540 E(CDIH)=23.622 E(NOE )=29.545 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1582.978 E(kin)=801.175 temperature=999.181 | | Etotal =781.803 grad(E)=65.672 E(BOND)=282.171 E(ANGL)=361.243 | | E(IMPR)=80.371 E(VDW )=26.322 E(CDIH)=16.197 E(NOE )=15.500 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1610.584 E(kin)=764.649 temperature=953.627 | | Etotal =845.936 grad(E)=68.189 E(BOND)=268.246 E(ANGL)=434.236 | | E(IMPR)=69.098 E(VDW )=26.049 E(CDIH)=17.174 E(NOE )=31.133 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1603.472 E(kin)=801.229 temperature=999.248 | | Etotal =802.243 grad(E)=66.550 E(BOND)=304.143 E(ANGL)=366.139 | | E(IMPR)=63.856 E(VDW )=25.034 E(CDIH)=20.986 E(NOE )=22.085 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1575.156 E(kin)=798.517 temperature=995.866 | | Etotal =776.639 grad(E)=66.353 E(BOND)=258.159 E(ANGL)=375.187 | | E(IMPR)=74.248 E(VDW )=22.460 E(CDIH)=23.055 E(NOE )=23.530 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1578.956 E(kin)=825.610 temperature=1029.655 | | Etotal =753.346 grad(E)=65.189 E(BOND)=249.027 E(ANGL)=369.291 | | E(IMPR)=70.447 E(VDW )=19.825 E(CDIH)=20.328 E(NOE )=24.429 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1602.115 E(kin)=800.332 temperature=998.130 | | Etotal =801.783 grad(E)=65.622 E(BOND)=267.175 E(ANGL)=385.814 | | E(IMPR)=81.430 E(VDW )=15.566 E(CDIH)=24.969 E(NOE )=26.828 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1612.595 E(kin)=789.981 temperature=985.220 | | Etotal =822.615 grad(E)=63.781 E(BOND)=264.157 E(ANGL)=416.012 | | E(IMPR)=75.544 E(VDW )=15.255 E(CDIH)=25.197 E(NOE )=26.450 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1596.194 E(kin)=788.367 temperature=983.208 | | Etotal =807.827 grad(E)=66.993 E(BOND)=254.512 E(ANGL)=412.459 | | E(IMPR)=77.111 E(VDW )=14.464 E(CDIH)=21.935 E(NOE )=27.345 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1602.235 E(kin)=785.462 temperature=979.584 | | Etotal =816.773 grad(E)=68.578 E(BOND)=267.086 E(ANGL)=417.240 | | E(IMPR)=79.667 E(VDW )=15.525 E(CDIH)=20.819 E(NOE )=16.436 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1629.531 E(kin)=819.527 temperature=1022.069 | | Etotal =810.004 grad(E)=64.499 E(BOND)=226.007 E(ANGL)=412.039 | | E(IMPR)=94.351 E(VDW )=16.642 E(CDIH)=28.525 E(NOE )=32.440 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1594.955 E(kin)=817.343 temperature=1019.345 | | Etotal =777.611 grad(E)=62.899 E(BOND)=254.861 E(ANGL)=371.475 | | E(IMPR)=81.910 E(VDW )=17.125 E(CDIH)=28.103 E(NOE )=24.137 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1575.824 E(kin)=806.369 temperature=1005.659 | | Etotal =769.454 grad(E)=63.415 E(BOND)=273.845 E(ANGL)=364.167 | | E(IMPR)=72.663 E(VDW )=16.472 E(CDIH)=25.141 E(NOE )=17.167 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1573.433 E(kin)=820.585 temperature=1023.388 | | Etotal =752.848 grad(E)=64.806 E(BOND)=264.684 E(ANGL)=367.068 | | E(IMPR)=60.835 E(VDW )=17.521 E(CDIH)=22.728 E(NOE )=20.013 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1611.929 E(kin)=786.976 temperature=981.473 | | Etotal =824.953 grad(E)=69.247 E(BOND)=296.552 E(ANGL)=378.821 | | E(IMPR)=67.748 E(VDW )=17.800 E(CDIH)=21.131 E(NOE )=42.900 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1610.473 E(kin)=833.737 temperature=1039.791 | | Etotal =776.735 grad(E)=63.960 E(BOND)=257.923 E(ANGL)=372.423 | | E(IMPR)=89.052 E(VDW )=16.854 E(CDIH)=19.895 E(NOE )=20.587 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1600.032 E(kin)=802.239 temperature=1000.508 | | Etotal =797.793 grad(E)=63.038 E(BOND)=254.807 E(ANGL)=380.769 | | E(IMPR)=88.010 E(VDW )=18.534 E(CDIH)=26.030 E(NOE )=29.644 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1588.992 E(kin)=806.884 temperature=1006.301 | | Etotal =782.108 grad(E)=65.722 E(BOND)=257.116 E(ANGL)=385.615 | | E(IMPR)=73.523 E(VDW )=18.058 E(CDIH)=23.461 E(NOE )=24.336 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1585.501 E(kin)=779.995 temperature=972.766 | | Etotal =805.506 grad(E)=67.642 E(BOND)=286.598 E(ANGL)=362.240 | | E(IMPR)=80.769 E(VDW )=20.311 E(CDIH)=28.307 E(NOE )=27.281 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1592.942 E(kin)=826.078 temperature=1030.239 | | Etotal =766.864 grad(E)=68.235 E(BOND)=276.050 E(ANGL)=358.251 | | E(IMPR)=74.447 E(VDW )=22.067 E(CDIH)=23.330 E(NOE )=12.719 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1587.549 E(kin)=811.049 temperature=1011.496 | | Etotal =776.499 grad(E)=63.668 E(BOND)=246.753 E(ANGL)=393.791 | | E(IMPR)=82.668 E(VDW )=22.450 E(CDIH)=27.163 E(NOE )=3.674 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1582.793 E(kin)=793.141 temperature=989.162 | | Etotal =789.652 grad(E)=65.996 E(BOND)=285.756 E(ANGL)=354.193 | | E(IMPR)=89.380 E(VDW )=21.863 E(CDIH)=28.653 E(NOE )=9.806 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1579.768 E(kin)=794.560 temperature=990.931 | | Etotal =785.208 grad(E)=65.631 E(BOND)=247.664 E(ANGL)=410.577 | | E(IMPR)=75.947 E(VDW )=20.257 E(CDIH)=22.762 E(NOE )=8.001 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1578.427 E(kin)=790.546 temperature=985.925 | | Etotal =787.881 grad(E)=65.637 E(BOND)=254.390 E(ANGL)=371.871 | | E(IMPR)=95.703 E(VDW )=18.538 E(CDIH)=29.834 E(NOE )=17.546 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1616.873 E(kin)=777.237 temperature=969.327 | | Etotal =839.637 grad(E)=69.985 E(BOND)=303.166 E(ANGL)=383.722 | | E(IMPR)=89.499 E(VDW )=17.202 E(CDIH)=23.325 E(NOE )=22.723 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1612.096 E(kin)=789.232 temperature=984.287 | | Etotal =822.864 grad(E)=66.890 E(BOND)=289.883 E(ANGL)=382.886 | | E(IMPR)=78.834 E(VDW )=17.921 E(CDIH)=19.377 E(NOE )=33.961 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1618.185 E(kin)=795.334 temperature=991.896 | | Etotal =822.851 grad(E)=68.707 E(BOND)=264.495 E(ANGL)=405.824 | | E(IMPR)=77.602 E(VDW )=19.045 E(CDIH)=29.405 E(NOE )=26.481 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1614.144 E(kin)=765.375 temperature=954.533 | | Etotal =848.769 grad(E)=68.872 E(BOND)=304.135 E(ANGL)=400.065 | | E(IMPR)=78.233 E(VDW )=18.268 E(CDIH)=26.704 E(NOE )=21.364 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1632.987 E(kin)=826.690 temperature=1031.003 | | Etotal =806.296 grad(E)=69.644 E(BOND)=290.243 E(ANGL)=365.618 | | E(IMPR)=78.320 E(VDW )=19.761 E(CDIH)=35.153 E(NOE )=17.201 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1620.089 E(kin)=790.910 temperature=986.379 | | Etotal =829.179 grad(E)=67.820 E(BOND)=280.955 E(ANGL)=377.071 | | E(IMPR)=88.722 E(VDW )=19.313 E(CDIH)=46.761 E(NOE )=16.358 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1597.695 E(kin)=846.394 temperature=1055.575 | | Etotal =751.302 grad(E)=64.563 E(BOND)=261.118 E(ANGL)=336.435 | | E(IMPR)=67.432 E(VDW )=20.365 E(CDIH)=41.565 E(NOE )=24.387 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1615.892 E(kin)=832.635 temperature=1038.416 | | Etotal =783.257 grad(E)=65.408 E(BOND)=269.770 E(ANGL)=345.119 | | E(IMPR)=81.566 E(VDW )=19.155 E(CDIH)=41.925 E(NOE )=25.723 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1601.188 E(kin)=762.396 temperature=950.819 | | Etotal =838.792 grad(E)=68.690 E(BOND)=268.683 E(ANGL)=408.534 | | E(IMPR)=93.026 E(VDW )=17.035 E(CDIH)=32.013 E(NOE )=19.501 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1565.623 E(kin)=810.427 temperature=1010.719 | | Etotal =755.197 grad(E)=69.067 E(BOND)=273.139 E(ANGL)=347.358 | | E(IMPR)=73.195 E(VDW )=16.883 E(CDIH)=24.211 E(NOE )=20.411 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1584.677 E(kin)=794.349 temperature=990.668 | | Etotal =790.328 grad(E)=67.540 E(BOND)=297.110 E(ANGL)=330.984 | | E(IMPR)=84.030 E(VDW )=19.209 E(CDIH)=26.549 E(NOE )=32.446 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1608.280 E(kin)=787.301 temperature=981.878 | | Etotal =820.979 grad(E)=70.482 E(BOND)=284.224 E(ANGL)=389.087 | | E(IMPR)=69.585 E(VDW )=20.840 E(CDIH)=27.644 E(NOE )=29.599 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1642.053 E(kin)=777.545 temperature=969.711 | | Etotal =864.509 grad(E)=69.395 E(BOND)=283.607 E(ANGL)=415.073 | | E(IMPR)=80.685 E(VDW )=23.509 E(CDIH)=37.698 E(NOE )=23.936 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1655.780 E(kin)=791.598 temperature=987.238 | | Etotal =864.181 grad(E)=68.555 E(BOND)=281.333 E(ANGL)=394.968 | | E(IMPR)=96.206 E(VDW )=21.972 E(CDIH)=32.293 E(NOE )=37.410 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1615.474 E(kin)=783.503 temperature=977.141 | | Etotal =831.971 grad(E)=65.560 E(BOND)=248.216 E(ANGL)=399.246 | | E(IMPR)=86.958 E(VDW )=20.923 E(CDIH)=32.642 E(NOE )=43.986 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1605.366 E(kin)=816.720 temperature=1018.568 | | Etotal =788.645 grad(E)=65.919 E(BOND)=270.929 E(ANGL)=345.212 | | E(IMPR)=93.669 E(VDW )=17.513 E(CDIH)=28.879 E(NOE )=32.442 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1607.920 E(kin)=808.077 temperature=1007.789 | | Etotal =799.843 grad(E)=65.157 E(BOND)=265.529 E(ANGL)=376.470 | | E(IMPR)=75.364 E(VDW )=17.286 E(CDIH)=33.660 E(NOE )=31.535 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1603.812 E(kin)=780.885 temperature=973.877 | | Etotal =822.927 grad(E)=66.318 E(BOND)=249.730 E(ANGL)=418.019 | | E(IMPR)=81.570 E(VDW )=18.281 E(CDIH)=30.403 E(NOE )=24.923 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1614.283 E(kin)=776.680 temperature=968.632 | | Etotal =837.603 grad(E)=65.082 E(BOND)=255.129 E(ANGL)=423.343 | | E(IMPR)=86.844 E(VDW )=20.456 E(CDIH)=29.583 E(NOE )=22.248 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1643.619 E(kin)=787.976 temperature=982.720 | | Etotal =855.643 grad(E)=67.803 E(BOND)=311.841 E(ANGL)=374.570 | | E(IMPR)=84.964 E(VDW )=22.958 E(CDIH)=37.919 E(NOE )=23.391 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1660.339 E(kin)=817.355 temperature=1019.360 | | Etotal =842.984 grad(E)=63.733 E(BOND)=227.119 E(ANGL)=424.596 | | E(IMPR)=101.729 E(VDW )=26.434 E(CDIH)=34.071 E(NOE )=29.034 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1658.706 E(kin)=780.535 temperature=973.441 | | Etotal =878.171 grad(E)=68.702 E(BOND)=285.700 E(ANGL)=419.032 | | E(IMPR)=86.587 E(VDW )=26.491 E(CDIH)=28.692 E(NOE )=31.669 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1648.905 E(kin)=842.913 temperature=1051.235 | | Etotal =805.991 grad(E)=62.944 E(BOND)=239.159 E(ANGL)=388.128 | | E(IMPR)=92.750 E(VDW )=28.219 E(CDIH)=26.267 E(NOE )=31.469 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1655.565 E(kin)=778.127 temperature=970.437 | | Etotal =877.438 grad(E)=67.565 E(BOND)=282.888 E(ANGL)=440.492 | | E(IMPR)=69.795 E(VDW )=30.062 E(CDIH)=31.625 E(NOE )=22.576 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1652.728 E(kin)=812.598 temperature=1013.428 | | Etotal =840.129 grad(E)=68.465 E(BOND)=277.674 E(ANGL)=396.410 | | E(IMPR)=68.279 E(VDW )=29.552 E(CDIH)=29.433 E(NOE )=38.781 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1655.714 E(kin)=825.476 temperature=1029.488 | | Etotal =830.238 grad(E)=64.201 E(BOND)=252.509 E(ANGL)=392.176 | | E(IMPR)=78.305 E(VDW )=31.273 E(CDIH)=25.312 E(NOE )=50.664 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1639.308 E(kin)=794.045 temperature=990.289 | | Etotal =845.263 grad(E)=64.679 E(BOND)=240.153 E(ANGL)=422.202 | | E(IMPR)=97.801 E(VDW )=35.058 E(CDIH)=25.101 E(NOE )=24.947 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1670.429 E(kin)=782.156 temperature=975.461 | | Etotal =888.274 grad(E)=68.416 E(BOND)=289.465 E(ANGL)=400.845 | | E(IMPR)=108.786 E(VDW )=38.472 E(CDIH)=25.379 E(NOE )=25.326 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1654.101 E(kin)=783.666 temperature=977.345 | | Etotal =870.435 grad(E)=69.603 E(BOND)=311.374 E(ANGL)=370.904 | | E(IMPR)=104.027 E(VDW )=37.036 E(CDIH)=30.620 E(NOE )=16.474 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1631.370 E(kin)=822.235 temperature=1025.446 | | Etotal =809.135 grad(E)=62.947 E(BOND)=240.364 E(ANGL)=406.585 | | E(IMPR)=73.053 E(VDW )=34.927 E(CDIH)=24.004 E(NOE )=30.203 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1613.877 E(kin)=740.203 temperature=923.140 | | Etotal =873.674 grad(E)=67.471 E(BOND)=313.974 E(ANGL)=392.852 | | E(IMPR)=89.035 E(VDW )=31.043 E(CDIH)=29.281 E(NOE )=17.489 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1620.822 E(kin)=803.904 temperature=1002.585 | | Etotal =816.918 grad(E)=67.632 E(BOND)=269.622 E(ANGL)=394.573 | | E(IMPR)=74.932 E(VDW )=28.208 E(CDIH)=33.704 E(NOE )=15.879 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1611.467 E(kin)=781.940 temperature=975.192 | | Etotal =829.527 grad(E)=68.598 E(BOND)=333.053 E(ANGL)=345.523 | | E(IMPR)=73.629 E(VDW )=26.910 E(CDIH)=27.167 E(NOE )=23.246 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1616.379 E(kin)=815.692 temperature=1017.286 | | Etotal =800.687 grad(E)=66.643 E(BOND)=263.539 E(ANGL)=410.547 | | E(IMPR)=59.640 E(VDW )=24.342 E(CDIH)=24.620 E(NOE )=17.998 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1618.329 E(kin)=845.440 temperature=1054.386 | | Etotal =772.889 grad(E)=65.177 E(BOND)=265.456 E(ANGL)=368.549 | | E(IMPR)=68.402 E(VDW )=21.453 E(CDIH)=31.732 E(NOE )=17.296 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1589.862 E(kin)=825.547 temperature=1029.576 | | Etotal =764.315 grad(E)=65.764 E(BOND)=277.912 E(ANGL)=345.567 | | E(IMPR)=67.361 E(VDW )=21.304 E(CDIH)=30.019 E(NOE )=22.152 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1613.449 E(kin)=800.907 temperature=998.847 | | Etotal =812.542 grad(E)=65.351 E(BOND)=232.137 E(ANGL)=439.601 | | E(IMPR)=66.524 E(VDW )=21.128 E(CDIH)=33.181 E(NOE )=19.972 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1587.532 E(kin)=840.730 temperature=1048.512 | | Etotal =746.802 grad(E)=61.135 E(BOND)=245.755 E(ANGL)=358.778 | | E(IMPR)=69.189 E(VDW )=21.601 E(CDIH)=37.588 E(NOE )=13.890 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1577.368 E(kin)=763.223 temperature=951.850 | | Etotal =814.145 grad(E)=67.021 E(BOND)=237.232 E(ANGL)=434.556 | | E(IMPR)=67.748 E(VDW )=21.385 E(CDIH)=34.213 E(NOE )=19.011 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1582.106 E(kin)=858.794 temperature=1071.040 | | Etotal =723.312 grad(E)=62.909 E(BOND)=252.948 E(ANGL)=328.062 | | E(IMPR)=76.833 E(VDW )=22.771 E(CDIH)=26.829 E(NOE )=15.869 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1606.277 E(kin)=811.166 temperature=1011.642 | | Etotal =795.111 grad(E)=66.678 E(BOND)=282.739 E(ANGL)=357.879 | | E(IMPR)=83.956 E(VDW )=23.029 E(CDIH)=26.569 E(NOE )=20.939 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1573.561 E(kin)=791.791 temperature=987.478 | | Etotal =781.770 grad(E)=63.599 E(BOND)=259.252 E(ANGL)=382.111 | | E(IMPR)=76.295 E(VDW )=25.478 E(CDIH)=26.014 E(NOE )=12.621 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1588.905 E(kin)=768.476 temperature=958.401 | | Etotal =820.428 grad(E)=67.157 E(BOND)=271.531 E(ANGL)=416.378 | | E(IMPR)=70.608 E(VDW )=28.100 E(CDIH)=24.340 E(NOE )=9.471 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1613.869 E(kin)=823.251 temperature=1026.713 | | Etotal =790.618 grad(E)=65.734 E(BOND)=241.705 E(ANGL)=400.779 | | E(IMPR)=74.662 E(VDW )=28.648 E(CDIH)=26.871 E(NOE )=17.954 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1624.999 E(kin)=806.053 temperature=1005.264 | | Etotal =818.946 grad(E)=64.776 E(BOND)=247.418 E(ANGL)=413.084 | | E(IMPR)=75.015 E(VDW )=29.031 E(CDIH)=31.284 E(NOE )=23.115 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1630.026 E(kin)=771.468 temperature=962.132 | | Etotal =858.558 grad(E)=70.100 E(BOND)=276.990 E(ANGL)=424.858 | | E(IMPR)=85.485 E(VDW )=29.393 E(CDIH)=32.589 E(NOE )=9.244 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1626.469 E(kin)=827.792 temperature=1032.376 | | Etotal =798.678 grad(E)=67.729 E(BOND)=286.594 E(ANGL)=358.864 | | E(IMPR)=78.879 E(VDW )=27.837 E(CDIH)=34.959 E(NOE )=11.545 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1622.286 E(kin)=830.581 temperature=1035.854 | | Etotal =791.706 grad(E)=67.099 E(BOND)=237.461 E(ANGL)=393.460 | | E(IMPR)=70.392 E(VDW )=28.452 E(CDIH)=41.837 E(NOE )=20.103 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1620.099 E(kin)=824.834 temperature=1028.688 | | Etotal =795.265 grad(E)=65.568 E(BOND)=273.516 E(ANGL)=378.016 | | E(IMPR)=58.659 E(VDW )=28.152 E(CDIH)=42.383 E(NOE )=14.538 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1593.803 E(kin)=831.633 temperature=1037.167 | | Etotal =762.170 grad(E)=62.320 E(BOND)=262.116 E(ANGL)=357.644 | | E(IMPR)=58.608 E(VDW )=25.360 E(CDIH)=41.023 E(NOE )=17.418 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1615.169 E(kin)=793.310 temperature=989.372 | | Etotal =821.859 grad(E)=65.954 E(BOND)=256.561 E(ANGL)=411.925 | | E(IMPR)=79.994 E(VDW )=23.214 E(CDIH)=32.046 E(NOE )=18.120 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1613.288 E(kin)=788.080 temperature=982.850 | | Etotal =825.208 grad(E)=68.240 E(BOND)=299.103 E(ANGL)=379.065 | | E(IMPR)=76.902 E(VDW )=20.884 E(CDIH)=37.425 E(NOE )=11.829 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1625.457 E(kin)=798.640 temperature=996.020 | | Etotal =826.817 grad(E)=66.883 E(BOND)=287.587 E(ANGL)=408.647 | | E(IMPR)=58.507 E(VDW )=18.851 E(CDIH)=41.322 E(NOE )=11.904 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1606.390 E(kin)=850.273 temperature=1060.413 | | Etotal =756.117 grad(E)=64.581 E(BOND)=276.084 E(ANGL)=345.411 | | E(IMPR)=66.887 E(VDW )=19.034 E(CDIH)=38.097 E(NOE )=10.604 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1606.030 E(kin)=816.541 temperature=1018.344 | | Etotal =789.489 grad(E)=64.121 E(BOND)=298.040 E(ANGL)=337.824 | | E(IMPR)=79.978 E(VDW )=18.045 E(CDIH)=43.393 E(NOE )=12.209 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1587.823 E(kin)=806.365 temperature=1005.654 | | Etotal =781.458 grad(E)=67.718 E(BOND)=302.508 E(ANGL)=343.712 | | E(IMPR)=70.386 E(VDW )=17.546 E(CDIH)=28.515 E(NOE )=18.791 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1600.093 E(kin)=800.016 temperature=997.736 | | Etotal =800.077 grad(E)=65.137 E(BOND)=268.861 E(ANGL)=381.544 | | E(IMPR)=80.134 E(VDW )=17.767 E(CDIH)=29.220 E(NOE )=22.551 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1620.295 E(kin)=805.862 temperature=1005.027 | | Etotal =814.433 grad(E)=66.038 E(BOND)=269.364 E(ANGL)=394.090 | | E(IMPR)=79.602 E(VDW )=18.901 E(CDIH)=34.615 E(NOE )=17.861 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1626.907 E(kin)=813.654 temperature=1014.745 | | Etotal =813.252 grad(E)=63.480 E(BOND)=273.660 E(ANGL)=354.664 | | E(IMPR)=85.176 E(VDW )=22.035 E(CDIH)=37.454 E(NOE )=40.263 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1638.287 E(kin)=783.753 temperature=977.453 | | Etotal =854.534 grad(E)=66.434 E(BOND)=271.331 E(ANGL)=416.205 | | E(IMPR)=88.254 E(VDW )=21.725 E(CDIH)=48.074 E(NOE )=8.946 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1641.315 E(kin)=814.950 temperature=1016.361 | | Etotal =826.365 grad(E)=66.135 E(BOND)=276.243 E(ANGL)=386.490 | | E(IMPR)=78.998 E(VDW )=19.618 E(CDIH)=39.072 E(NOE )=25.944 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1605.074 E(kin)=822.048 temperature=1025.212 | | Etotal =783.027 grad(E)=66.455 E(BOND)=279.067 E(ANGL)=359.361 | | E(IMPR)=70.083 E(VDW )=18.045 E(CDIH)=38.933 E(NOE )=17.538 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1588.892 E(kin)=787.712 temperature=982.391 | | Etotal =801.179 grad(E)=67.101 E(BOND)=282.238 E(ANGL)=372.174 | | E(IMPR)=79.355 E(VDW )=17.007 E(CDIH)=33.527 E(NOE )=16.878 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1607.126 E(kin)=811.263 temperature=1011.762 | | Etotal =795.864 grad(E)=66.452 E(BOND)=298.858 E(ANGL)=346.193 | | E(IMPR)=87.658 E(VDW )=17.734 E(CDIH)=30.705 E(NOE )=14.715 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1596.298 E(kin)=777.250 temperature=969.344 | | Etotal =819.048 grad(E)=66.833 E(BOND)=288.901 E(ANGL)=382.099 | | E(IMPR)=80.055 E(VDW )=18.606 E(CDIH)=37.470 E(NOE )=11.918 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1609.868 E(kin)=777.157 temperature=969.227 | | Etotal =832.711 grad(E)=66.219 E(BOND)=283.055 E(ANGL)=369.701 | | E(IMPR)=100.052 E(VDW )=20.815 E(CDIH)=40.816 E(NOE )=18.272 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1640.104 E(kin)=789.952 temperature=985.184 | | Etotal =850.152 grad(E)=67.463 E(BOND)=296.662 E(ANGL)=376.441 | | E(IMPR)=98.307 E(VDW )=20.154 E(CDIH)=40.384 E(NOE )=18.204 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1609.816 E(kin)=826.169 temperature=1030.352 | | Etotal =783.647 grad(E)=65.732 E(BOND)=253.475 E(ANGL)=396.390 | | E(IMPR)=66.830 E(VDW )=18.243 E(CDIH)=33.984 E(NOE )=14.725 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1608.240 E(kin)=841.072 temperature=1048.938 | | Etotal =767.168 grad(E)=63.726 E(BOND)=268.965 E(ANGL)=378.602 | | E(IMPR)=64.868 E(VDW )=16.839 E(CDIH)=28.623 E(NOE )=9.270 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1579.502 E(kin)=745.175 temperature=929.341 | | Etotal =834.327 grad(E)=68.161 E(BOND)=298.525 E(ANGL)=385.126 | | E(IMPR)=92.501 E(VDW )=17.713 E(CDIH)=28.053 E(NOE )=12.409 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1602.513 E(kin)=814.236 temperature=1015.470 | | Etotal =788.277 grad(E)=60.776 E(BOND)=250.774 E(ANGL)=391.088 | | E(IMPR)=85.279 E(VDW )=19.755 E(CDIH)=27.311 E(NOE )=14.071 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1623.691 E(kin)=769.855 temperature=960.120 | | Etotal =853.837 grad(E)=64.841 E(BOND)=287.554 E(ANGL)=376.974 | | E(IMPR)=109.198 E(VDW )=20.668 E(CDIH)=38.805 E(NOE )=20.639 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1600.203 E(kin)=805.963 temperature=1005.152 | | Etotal =794.241 grad(E)=64.987 E(BOND)=253.725 E(ANGL)=382.323 | | E(IMPR)=83.353 E(VDW )=20.802 E(CDIH)=35.473 E(NOE )=18.565 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1586.195 E(kin)=805.093 temperature=1004.068 | | Etotal =781.102 grad(E)=66.252 E(BOND)=277.457 E(ANGL)=358.954 | | E(IMPR)=88.496 E(VDW )=19.801 E(CDIH)=27.326 E(NOE )=9.068 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1602.997 E(kin)=800.039 temperature=997.764 | | Etotal =802.958 grad(E)=65.161 E(BOND)=282.168 E(ANGL)=353.130 | | E(IMPR)=90.081 E(VDW )=20.459 E(CDIH)=40.003 E(NOE )=17.117 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1616.980 E(kin)=785.898 temperature=980.129 | | Etotal =831.081 grad(E)=65.688 E(BOND)=265.507 E(ANGL)=397.970 | | E(IMPR)=91.912 E(VDW )=21.460 E(CDIH)=39.237 E(NOE )=14.996 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1637.468 E(kin)=758.153 temperature=945.526 | | Etotal =879.315 grad(E)=70.383 E(BOND)=323.564 E(ANGL)=395.359 | | E(IMPR)=96.873 E(VDW )=19.928 E(CDIH)=27.005 E(NOE )=16.586 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1567.241 E(kin)=830.352 temperature=1035.569 | | Etotal =736.889 grad(E)=63.709 E(BOND)=257.147 E(ANGL)=367.389 | | E(IMPR)=54.383 E(VDW )=19.016 E(CDIH)=27.848 E(NOE )=11.106 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1587.424 E(kin)=881.184 temperature=1098.964 | | Etotal =706.240 grad(E)=59.098 E(BOND)=212.203 E(ANGL)=355.416 | | E(IMPR)=65.808 E(VDW )=16.195 E(CDIH)=29.684 E(NOE )=26.933 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1620.409 E(kin)=765.161 temperature=954.267 | | Etotal =855.248 grad(E)=66.843 E(BOND)=289.985 E(ANGL)=398.213 | | E(IMPR)=93.490 E(VDW )=15.243 E(CDIH)=27.905 E(NOE )=30.411 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1599.720 E(kin)=832.588 temperature=1038.358 | | Etotal =767.132 grad(E)=62.237 E(BOND)=252.890 E(ANGL)=373.450 | | E(IMPR)=66.257 E(VDW )=14.498 E(CDIH)=37.631 E(NOE )=22.407 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1617.527 E(kin)=800.910 temperature=998.850 | | Etotal =816.617 grad(E)=66.627 E(BOND)=256.431 E(ANGL)=405.188 | | E(IMPR)=79.066 E(VDW )=15.764 E(CDIH)=31.661 E(NOE )=28.507 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1614.586 E(kin)=855.474 temperature=1066.900 | | Etotal =759.112 grad(E)=63.028 E(BOND)=241.637 E(ANGL)=380.069 | | E(IMPR)=77.776 E(VDW )=17.433 E(CDIH)=25.437 E(NOE )=16.760 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1615.795 E(kin)=755.702 temperature=942.469 | | Etotal =860.093 grad(E)=67.763 E(BOND)=283.296 E(ANGL)=414.857 | | E(IMPR)=93.825 E(VDW )=18.697 E(CDIH)=32.984 E(NOE )=16.435 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1613.036 E(kin)=772.992 temperature=964.033 | | Etotal =840.043 grad(E)=68.659 E(BOND)=299.294 E(ANGL)=410.979 | | E(IMPR)=60.580 E(VDW )=17.331 E(CDIH)=32.545 E(NOE )=19.314 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1600.838 E(kin)=764.374 temperature=953.286 | | Etotal =836.464 grad(E)=69.313 E(BOND)=283.657 E(ANGL)=407.895 | | E(IMPR)=91.632 E(VDW )=15.844 E(CDIH)=21.715 E(NOE )=15.721 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1591.029 E(kin)=770.188 temperature=960.536 | | Etotal =820.841 grad(E)=69.880 E(BOND)=284.223 E(ANGL)=408.518 | | E(IMPR)=79.040 E(VDW )=17.208 E(CDIH)=21.669 E(NOE )=10.183 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1598.604 E(kin)=795.407 temperature=991.988 | | Etotal =803.197 grad(E)=65.541 E(BOND)=275.076 E(ANGL)=387.161 | | E(IMPR)=80.733 E(VDW )=19.136 E(CDIH)=22.265 E(NOE )=18.827 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1601.535 E(kin)=778.106 temperature=970.411 | | Etotal =823.429 grad(E)=70.186 E(BOND)=292.853 E(ANGL)=374.409 | | E(IMPR)=87.969 E(VDW )=18.771 E(CDIH)=25.607 E(NOE )=23.820 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1637.843 E(kin)=794.328 temperature=990.642 | | Etotal =843.515 grad(E)=67.399 E(BOND)=271.699 E(ANGL)=406.878 | | E(IMPR)=107.476 E(VDW )=22.511 E(CDIH)=20.755 E(NOE )=14.196 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1627.513 E(kin)=839.209 temperature=1046.614 | | Etotal =788.305 grad(E)=64.539 E(BOND)=248.638 E(ANGL)=397.816 | | E(IMPR)=78.264 E(VDW )=24.186 E(CDIH)=22.955 E(NOE )=16.445 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1611.106 E(kin)=743.323 temperature=927.032 | | Etotal =867.783 grad(E)=68.729 E(BOND)=316.957 E(ANGL)=392.898 | | E(IMPR)=107.578 E(VDW )=22.108 E(CDIH)=17.065 E(NOE )=11.177 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1594.984 E(kin)=855.256 temperature=1066.628 | | Etotal =739.728 grad(E)=64.524 E(BOND)=286.350 E(ANGL)=315.449 | | E(IMPR)=89.901 E(VDW )=18.974 E(CDIH)=15.321 E(NOE )=13.733 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1598.571 E(kin)=800.338 temperature=998.137 | | Etotal =798.233 grad(E)=68.539 E(BOND)=292.737 E(ANGL)=361.790 | | E(IMPR)=81.059 E(VDW )=16.709 E(CDIH)=27.816 E(NOE )=18.122 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1570.792 E(kin)=780.177 temperature=972.994 | | Etotal =790.615 grad(E)=69.001 E(BOND)=300.784 E(ANGL)=373.009 | | E(IMPR)=70.860 E(VDW )=15.435 E(CDIH)=17.720 E(NOE )=12.807 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1560.617 E(kin)=811.710 temperature=1012.320 | | Etotal =748.907 grad(E)=64.715 E(BOND)=285.339 E(ANGL)=346.638 | | E(IMPR)=68.084 E(VDW )=14.811 E(CDIH)=17.663 E(NOE )=16.372 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1581.066 E(kin)=803.254 temperature=1001.774 | | Etotal =777.812 grad(E)=64.447 E(BOND)=257.325 E(ANGL)=364.120 | | E(IMPR)=95.783 E(VDW )=15.412 E(CDIH)=25.484 E(NOE )=19.688 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1586.402 E(kin)=823.396 temperature=1026.894 | | Etotal =763.006 grad(E)=61.999 E(BOND)=240.014 E(ANGL)=366.877 | | E(IMPR)=82.753 E(VDW )=14.819 E(CDIH)=37.105 E(NOE )=21.437 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1633.462 E(kin)=755.907 temperature=942.725 | | Etotal =877.555 grad(E)=66.652 E(BOND)=289.228 E(ANGL)=402.861 | | E(IMPR)=92.816 E(VDW )=14.879 E(CDIH)=52.168 E(NOE )=25.603 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1634.138 E(kin)=858.645 temperature=1070.855 | | Etotal =775.493 grad(E)=64.063 E(BOND)=264.350 E(ANGL)=344.627 | | E(IMPR)=87.571 E(VDW )=17.092 E(CDIH)=41.250 E(NOE )=20.602 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1644.837 E(kin)=797.655 temperature=994.792 | | Etotal =847.181 grad(E)=67.736 E(BOND)=266.109 E(ANGL)=398.066 | | E(IMPR)=107.262 E(VDW )=17.524 E(CDIH)=34.205 E(NOE )=24.015 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1612.516 E(kin)=804.235 temperature=1002.997 | | Etotal =808.281 grad(E)=66.837 E(BOND)=294.599 E(ANGL)=356.202 | | E(IMPR)=103.417 E(VDW )=19.151 E(CDIH)=28.022 E(NOE )=6.890 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1593.461 E(kin)=782.708 temperature=976.150 | | Etotal =810.753 grad(E)=68.438 E(BOND)=306.798 E(ANGL)=376.238 | | E(IMPR)=63.818 E(VDW )=20.204 E(CDIH)=33.707 E(NOE )=9.990 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1595.915 E(kin)=778.803 temperature=971.280 | | Etotal =817.112 grad(E)=65.786 E(BOND)=299.747 E(ANGL)=369.239 | | E(IMPR)=84.515 E(VDW )=20.720 E(CDIH)=18.658 E(NOE )=24.234 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1589.003 E(kin)=824.756 temperature=1028.590 | | Etotal =764.248 grad(E)=64.613 E(BOND)=285.845 E(ANGL)=333.620 | | E(IMPR)=71.694 E(VDW )=20.427 E(CDIH)=18.114 E(NOE )=34.548 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1595.883 E(kin)=782.452 temperature=975.831 | | Etotal =813.431 grad(E)=68.493 E(BOND)=307.788 E(ANGL)=375.688 | | E(IMPR)=72.204 E(VDW )=20.868 E(CDIH)=21.814 E(NOE )=15.069 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1611.967 E(kin)=838.575 temperature=1045.824 | | Etotal =773.392 grad(E)=66.082 E(BOND)=268.947 E(ANGL)=379.097 | | E(IMPR)=70.514 E(VDW )=21.809 E(CDIH)=18.461 E(NOE )=14.565 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2943.151 E(kin)=793.173 temperature=989.201 | | Etotal =2149.979 grad(E)=159.227 E(BOND)=287.619 E(ANGL)=941.347 | | E(IMPR)=870.337 E(VDW )=21.939 E(CDIH)=14.084 E(NOE )=14.653 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1856.710 E(kin)=860.125 temperature=1072.701 | | Etotal =996.585 grad(E)=110.754 E(BOND)=286.088 E(ANGL)=428.472 | | E(IMPR)=219.284 E(VDW )=20.029 E(CDIH)=16.541 E(NOE )=26.171 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1733.984 E(kin)=806.086 temperature=1005.306 | | Etotal =927.898 grad(E)=106.350 E(BOND)=262.720 E(ANGL)=445.296 | | E(IMPR)=160.158 E(VDW )=17.752 E(CDIH)=16.885 E(NOE )=25.087 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1707.743 E(kin)=779.128 temperature=971.685 | | Etotal =928.615 grad(E)=105.315 E(BOND)=271.731 E(ANGL)=392.261 | | E(IMPR)=208.407 E(VDW )=16.681 E(CDIH)=21.250 E(NOE )=18.284 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1711.275 E(kin)=848.310 temperature=1057.965 | | Etotal =862.965 grad(E)=99.935 E(BOND)=274.745 E(ANGL)=380.268 | | E(IMPR)=146.611 E(VDW )=15.305 E(CDIH)=23.400 E(NOE )=22.637 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1711.706 E(kin)=813.368 temperature=1014.388 | | Etotal =898.337 grad(E)=100.672 E(BOND)=268.822 E(ANGL)=364.955 | | E(IMPR)=190.751 E(VDW )=16.589 E(CDIH)=33.537 E(NOE )=23.684 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1716.861 E(kin)=834.624 temperature=1040.897 | | Etotal =882.237 grad(E)=98.729 E(BOND)=308.544 E(ANGL)=373.111 | | E(IMPR)=137.943 E(VDW )=16.251 E(CDIH)=23.877 E(NOE )=22.511 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1722.698 E(kin)=854.083 temperature=1065.165 | | Etotal =868.616 grad(E)=100.205 E(BOND)=253.570 E(ANGL)=404.230 | | E(IMPR)=150.783 E(VDW )=14.692 E(CDIH)=26.857 E(NOE )=18.484 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1739.352 E(kin)=744.866 temperature=928.956 | | Etotal =994.486 grad(E)=104.148 E(BOND)=316.590 E(ANGL)=468.955 | | E(IMPR)=138.202 E(VDW )=15.730 E(CDIH)=29.068 E(NOE )=25.941 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1703.462 E(kin)=811.440 temperature=1011.982 | | Etotal =892.022 grad(E)=94.797 E(BOND)=287.274 E(ANGL)=414.626 | | E(IMPR)=116.214 E(VDW )=15.854 E(CDIH)=32.387 E(NOE )=25.668 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1694.785 E(kin)=760.304 temperature=948.209 | | Etotal =934.481 grad(E)=96.157 E(BOND)=291.591 E(ANGL)=435.913 | | E(IMPR)=138.549 E(VDW )=15.276 E(CDIH)=28.121 E(NOE )=25.031 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1699.312 E(kin)=814.870 temperature=1016.261 | | Etotal =884.442 grad(E)=98.398 E(BOND)=290.880 E(ANGL)=416.374 | | E(IMPR)=110.696 E(VDW )=14.483 E(CDIH)=28.456 E(NOE )=23.553 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1698.718 E(kin)=772.154 temperature=962.988 | | Etotal =926.564 grad(E)=98.733 E(BOND)=293.677 E(ANGL)=435.129 | | E(IMPR)=136.642 E(VDW )=13.744 E(CDIH)=26.543 E(NOE )=20.829 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1707.868 E(kin)=790.573 temperature=985.958 | | Etotal =917.295 grad(E)=96.827 E(BOND)=334.692 E(ANGL)=409.820 | | E(IMPR)=107.750 E(VDW )=13.519 E(CDIH)=35.812 E(NOE )=15.702 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1714.081 E(kin)=757.107 temperature=944.222 | | Etotal =956.974 grad(E)=97.781 E(BOND)=324.981 E(ANGL)=424.836 | | E(IMPR)=131.431 E(VDW )=13.286 E(CDIH)=41.323 E(NOE )=21.117 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1701.175 E(kin)=832.393 temperature=1038.114 | | Etotal =868.782 grad(E)=91.364 E(BOND)=323.748 E(ANGL)=365.318 | | E(IMPR)=112.446 E(VDW )=14.613 E(CDIH)=32.243 E(NOE )=20.413 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1714.433 E(kin)=763.715 temperature=952.463 | | Etotal =950.718 grad(E)=98.994 E(BOND)=286.296 E(ANGL)=467.296 | | E(IMPR)=129.692 E(VDW )=15.401 E(CDIH)=31.818 E(NOE )=20.215 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1714.143 E(kin)=827.498 temperature=1032.009 | | Etotal =886.645 grad(E)=94.088 E(BOND)=279.453 E(ANGL)=409.471 | | E(IMPR)=136.930 E(VDW )=16.910 E(CDIH)=26.639 E(NOE )=17.241 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1686.378 E(kin)=785.419 temperature=979.531 | | Etotal =900.959 grad(E)=96.492 E(BOND)=308.664 E(ANGL)=417.742 | | E(IMPR)=113.622 E(VDW )=17.565 E(CDIH)=23.194 E(NOE )=20.172 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1703.184 E(kin)=872.964 temperature=1088.712 | | Etotal =830.220 grad(E)=91.995 E(BOND)=249.293 E(ANGL)=399.718 | | E(IMPR)=122.521 E(VDW )=17.090 E(CDIH)=20.998 E(NOE )=20.600 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1697.695 E(kin)=780.333 temperature=973.189 | | Etotal =917.362 grad(E)=93.496 E(BOND)=317.484 E(ANGL)=416.590 | | E(IMPR)=114.690 E(VDW )=17.671 E(CDIH)=24.859 E(NOE )=26.069 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1694.376 E(kin)=786.993 temperature=981.494 | | Etotal =907.382 grad(E)=96.583 E(BOND)=268.752 E(ANGL)=478.455 | | E(IMPR)=101.305 E(VDW )=15.118 E(CDIH)=21.497 E(NOE )=22.255 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1714.375 E(kin)=812.168 temperature=1012.892 | | Etotal =902.206 grad(E)=94.880 E(BOND)=310.469 E(ANGL)=426.331 | | E(IMPR)=104.546 E(VDW )=14.735 E(CDIH)=21.246 E(NOE )=24.881 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1697.749 E(kin)=831.892 temperature=1037.489 | | Etotal =865.858 grad(E)=95.678 E(BOND)=254.655 E(ANGL)=428.560 | | E(IMPR)=128.742 E(VDW )=13.653 E(CDIH)=17.801 E(NOE )=22.447 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1679.582 E(kin)=762.015 temperature=950.343 | | Etotal =917.566 grad(E)=94.684 E(BOND)=301.267 E(ANGL)=453.257 | | E(IMPR)=113.263 E(VDW )=14.466 E(CDIH)=18.959 E(NOE )=16.354 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1698.010 E(kin)=821.688 temperature=1024.764 | | Etotal =876.321 grad(E)=94.274 E(BOND)=241.027 E(ANGL)=455.435 | | E(IMPR)=121.655 E(VDW )=13.949 E(CDIH)=25.485 E(NOE )=18.771 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1726.127 E(kin)=813.838 temperature=1014.974 | | Etotal =912.289 grad(E)=97.553 E(BOND)=270.798 E(ANGL)=465.450 | | E(IMPR)=104.549 E(VDW )=14.491 E(CDIH)=28.206 E(NOE )=28.795 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1699.484 E(kin)=791.347 temperature=986.924 | | Etotal =908.137 grad(E)=95.304 E(BOND)=334.046 E(ANGL)=397.874 | | E(IMPR)=124.682 E(VDW )=13.613 E(CDIH)=19.997 E(NOE )=17.925 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1682.780 E(kin)=811.442 temperature=1011.986 | | Etotal =871.338 grad(E)=95.003 E(BOND)=282.495 E(ANGL)=417.255 | | E(IMPR)=126.782 E(VDW )=13.232 E(CDIH)=17.333 E(NOE )=14.241 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1656.190 E(kin)=802.702 temperature=1001.086 | | Etotal =853.488 grad(E)=88.905 E(BOND)=289.105 E(ANGL)=385.309 | | E(IMPR)=133.114 E(VDW )=12.964 E(CDIH)=21.372 E(NOE )=11.623 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1690.572 E(kin)=762.280 temperature=950.673 | | Etotal =928.292 grad(E)=96.240 E(BOND)=321.369 E(ANGL)=422.186 | | E(IMPR)=116.161 E(VDW )=12.654 E(CDIH)=29.412 E(NOE )=26.510 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1694.461 E(kin)=810.005 temperature=1010.194 | | Etotal =884.456 grad(E)=96.493 E(BOND)=298.320 E(ANGL)=411.833 | | E(IMPR)=121.111 E(VDW )=13.935 E(CDIH)=24.567 E(NOE )=14.690 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1697.799 E(kin)=786.750 temperature=981.191 | | Etotal =911.049 grad(E)=96.491 E(BOND)=326.558 E(ANGL)=413.216 | | E(IMPR)=112.209 E(VDW )=15.352 E(CDIH)=26.089 E(NOE )=17.625 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1707.770 E(kin)=822.935 temperature=1026.320 | | Etotal =884.834 grad(E)=95.708 E(BOND)=296.744 E(ANGL)=407.813 | | E(IMPR)=119.966 E(VDW )=17.414 E(CDIH)=23.192 E(NOE )=19.706 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1702.569 E(kin)=757.394 temperature=944.579 | | Etotal =945.175 grad(E)=94.619 E(BOND)=286.552 E(ANGL)=457.642 | | E(IMPR)=135.219 E(VDW )=17.770 E(CDIH)=29.072 E(NOE )=18.919 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1693.741 E(kin)=789.823 temperature=985.023 | | Etotal =903.919 grad(E)=95.577 E(BOND)=305.384 E(ANGL)=445.387 | | E(IMPR)=94.624 E(VDW )=18.376 E(CDIH)=23.843 E(NOE )=16.305 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1715.359 E(kin)=770.620 temperature=961.074 | | Etotal =944.739 grad(E)=100.437 E(BOND)=288.466 E(ANGL)=452.923 | | E(IMPR)=139.086 E(VDW )=18.661 E(CDIH)=21.659 E(NOE )=23.945 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1713.606 E(kin)=768.075 temperature=957.900 | | Etotal =945.531 grad(E)=101.152 E(BOND)=331.815 E(ANGL)=410.497 | | E(IMPR)=126.416 E(VDW )=19.527 E(CDIH)=29.658 E(NOE )=27.618 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1721.360 E(kin)=793.815 temperature=990.003 | | Etotal =927.545 grad(E)=99.901 E(BOND)=296.237 E(ANGL)=436.245 | | E(IMPR)=125.994 E(VDW )=20.680 E(CDIH)=37.987 E(NOE )=10.402 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1727.754 E(kin)=830.790 temperature=1036.115 | | Etotal =896.964 grad(E)=101.501 E(BOND)=276.596 E(ANGL)=421.203 | | E(IMPR)=127.963 E(VDW )=19.975 E(CDIH)=37.037 E(NOE )=14.190 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1730.521 E(kin)=834.131 temperature=1040.282 | | Etotal =896.390 grad(E)=98.365 E(BOND)=286.361 E(ANGL)=414.355 | | E(IMPR)=126.617 E(VDW )=19.856 E(CDIH)=34.786 E(NOE )=14.414 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1733.326 E(kin)=800.417 temperature=998.236 | | Etotal =932.910 grad(E)=102.791 E(BOND)=303.438 E(ANGL)=428.111 | | E(IMPR)=122.943 E(VDW )=19.866 E(CDIH)=32.436 E(NOE )=26.115 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1753.904 E(kin)=772.952 temperature=963.983 | | Etotal =980.952 grad(E)=101.738 E(BOND)=327.687 E(ANGL)=456.681 | | E(IMPR)=120.356 E(VDW )=19.957 E(CDIH)=33.513 E(NOE )=22.758 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1733.979 E(kin)=771.880 temperature=962.646 | | Etotal =962.099 grad(E)=104.127 E(BOND)=325.011 E(ANGL)=440.750 | | E(IMPR)=133.660 E(VDW )=18.722 E(CDIH)=23.555 E(NOE )=20.401 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1720.946 E(kin)=826.279 temperature=1030.490 | | Etotal =894.667 grad(E)=98.255 E(BOND)=317.485 E(ANGL)=383.806 | | E(IMPR)=136.196 E(VDW )=18.941 E(CDIH)=23.036 E(NOE )=15.204 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1715.692 E(kin)=827.444 temperature=1031.942 | | Etotal =888.248 grad(E)=98.508 E(BOND)=305.806 E(ANGL)=408.935 | | E(IMPR)=114.476 E(VDW )=19.859 E(CDIH)=25.225 E(NOE )=13.947 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1717.066 E(kin)=801.941 temperature=1000.136 | | Etotal =915.125 grad(E)=98.918 E(BOND)=319.606 E(ANGL)=427.293 | | E(IMPR)=112.300 E(VDW )=19.159 E(CDIH)=20.541 E(NOE )=16.227 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1708.117 E(kin)=821.553 temperature=1024.596 | | Etotal =886.564 grad(E)=96.220 E(BOND)=283.064 E(ANGL)=433.794 | | E(IMPR)=115.542 E(VDW )=17.837 E(CDIH)=17.703 E(NOE )=18.625 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1702.095 E(kin)=824.169 temperature=1027.858 | | Etotal =877.926 grad(E)=95.328 E(BOND)=291.031 E(ANGL)=403.126 | | E(IMPR)=126.826 E(VDW )=17.728 E(CDIH)=17.439 E(NOE )=21.777 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1712.199 E(kin)=820.460 temperature=1023.233 | | Etotal =891.739 grad(E)=98.137 E(BOND)=300.200 E(ANGL)=435.959 | | E(IMPR)=100.331 E(VDW )=20.066 E(CDIH)=15.113 E(NOE )=20.071 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1705.483 E(kin)=802.515 temperature=1000.853 | | Etotal =902.968 grad(E)=101.705 E(BOND)=349.956 E(ANGL)=383.961 | | E(IMPR)=116.787 E(VDW )=18.898 E(CDIH)=16.944 E(NOE )=16.422 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1698.258 E(kin)=841.148 temperature=1049.033 | | Etotal =857.110 grad(E)=93.335 E(BOND)=252.356 E(ANGL)=446.884 | | E(IMPR)=104.967 E(VDW )=17.869 E(CDIH)=21.839 E(NOE )=13.194 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1712.918 E(kin)=762.127 temperature=950.483 | | Etotal =950.790 grad(E)=99.577 E(BOND)=323.260 E(ANGL)=425.440 | | E(IMPR)=134.745 E(VDW )=17.817 E(CDIH)=21.236 E(NOE )=28.292 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1711.903 E(kin)=797.952 temperature=995.162 | | Etotal =913.951 grad(E)=99.962 E(BOND)=289.841 E(ANGL)=465.355 | | E(IMPR)=104.132 E(VDW )=18.092 E(CDIH)=19.495 E(NOE )=17.035 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1719.052 E(kin)=839.165 temperature=1046.560 | | Etotal =879.887 grad(E)=98.842 E(BOND)=254.177 E(ANGL)=484.609 | | E(IMPR)=88.151 E(VDW )=17.241 E(CDIH)=15.416 E(NOE )=20.293 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1699.357 E(kin)=832.622 temperature=1038.400 | | Etotal =866.736 grad(E)=96.492 E(BOND)=292.514 E(ANGL)=421.533 | | E(IMPR)=105.209 E(VDW )=16.860 E(CDIH)=14.843 E(NOE )=15.776 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1716.256 E(kin)=747.891 temperature=932.729 | | Etotal =968.365 grad(E)=98.856 E(BOND)=391.303 E(ANGL)=415.455 | | E(IMPR)=100.412 E(VDW )=15.641 E(CDIH)=25.894 E(NOE )=19.661 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1698.731 E(kin)=770.840 temperature=961.349 | | Etotal =927.890 grad(E)=96.601 E(BOND)=313.538 E(ANGL)=440.220 | | E(IMPR)=113.553 E(VDW )=15.678 E(CDIH)=23.762 E(NOE )=21.140 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1712.671 E(kin)=808.186 temperature=1007.925 | | Etotal =904.485 grad(E)=101.115 E(BOND)=311.290 E(ANGL)=423.210 | | E(IMPR)=115.641 E(VDW )=16.323 E(CDIH)=27.275 E(NOE )=10.744 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1696.478 E(kin)=790.996 temperature=986.486 | | Etotal =905.482 grad(E)=97.658 E(BOND)=312.185 E(ANGL)=430.576 | | E(IMPR)=104.508 E(VDW )=16.277 E(CDIH)=23.775 E(NOE )=18.161 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1701.208 E(kin)=777.559 temperature=969.729 | | Etotal =923.649 grad(E)=97.112 E(BOND)=326.582 E(ANGL)=418.503 | | E(IMPR)=119.539 E(VDW )=17.443 E(CDIH)=23.102 E(NOE )=18.480 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1717.029 E(kin)=793.716 temperature=989.878 | | Etotal =923.314 grad(E)=100.240 E(BOND)=333.389 E(ANGL)=414.377 | | E(IMPR)=108.615 E(VDW )=17.489 E(CDIH)=23.125 E(NOE )=26.318 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1707.685 E(kin)=862.717 temperature=1075.932 | | Etotal =844.968 grad(E)=94.268 E(BOND)=268.301 E(ANGL)=390.014 | | E(IMPR)=123.727 E(VDW )=15.759 E(CDIH)=21.889 E(NOE )=25.278 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1716.399 E(kin)=827.426 temperature=1031.920 | | Etotal =888.974 grad(E)=99.825 E(BOND)=280.133 E(ANGL)=407.009 | | E(IMPR)=142.046 E(VDW )=15.775 E(CDIH)=26.177 E(NOE )=17.834 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1724.428 E(kin)=788.113 temperature=982.891 | | Etotal =936.315 grad(E)=109.113 E(BOND)=304.858 E(ANGL)=433.763 | | E(IMPR)=143.194 E(VDW )=16.794 E(CDIH)=19.791 E(NOE )=17.915 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1711.787 E(kin)=812.438 temperature=1013.227 | | Etotal =899.349 grad(E)=99.058 E(BOND)=300.255 E(ANGL)=406.946 | | E(IMPR)=131.563 E(VDW )=17.075 E(CDIH)=28.913 E(NOE )=14.597 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1725.273 E(kin)=817.118 temperature=1019.065 | | Etotal =908.154 grad(E)=99.804 E(BOND)=277.745 E(ANGL)=449.817 | | E(IMPR)=126.329 E(VDW )=15.935 E(CDIH)=20.948 E(NOE )=17.382 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1716.703 E(kin)=790.768 temperature=986.202 | | Etotal =925.935 grad(E)=103.016 E(BOND)=331.636 E(ANGL)=417.784 | | E(IMPR)=127.564 E(VDW )=15.520 E(CDIH)=11.545 E(NOE )=21.887 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1703.895 E(kin)=794.869 temperature=991.317 | | Etotal =909.025 grad(E)=101.621 E(BOND)=269.183 E(ANGL)=448.643 | | E(IMPR)=135.720 E(VDW )=17.306 E(CDIH)=12.490 E(NOE )=25.683 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1724.892 E(kin)=807.675 temperature=1007.288 | | Etotal =917.216 grad(E)=105.756 E(BOND)=292.873 E(ANGL)=431.050 | | E(IMPR)=137.870 E(VDW )=17.652 E(CDIH)=19.139 E(NOE )=18.631 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1737.300 E(kin)=804.341 temperature=1003.130 | | Etotal =932.959 grad(E)=101.447 E(BOND)=294.935 E(ANGL)=444.918 | | E(IMPR)=126.040 E(VDW )=17.008 E(CDIH)=24.160 E(NOE )=25.898 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1714.574 E(kin)=843.550 temperature=1052.029 | | Etotal =871.025 grad(E)=101.866 E(BOND)=329.916 E(ANGL)=381.094 | | E(IMPR)=104.487 E(VDW )=16.409 E(CDIH)=16.768 E(NOE )=22.350 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1735.945 E(kin)=772.481 temperature=963.396 | | Etotal =963.464 grad(E)=107.264 E(BOND)=337.413 E(ANGL)=445.685 | | E(IMPR)=124.498 E(VDW )=16.417 E(CDIH)=17.883 E(NOE )=21.566 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1724.655 E(kin)=763.176 temperature=951.791 | | Etotal =961.479 grad(E)=106.082 E(BOND)=324.562 E(ANGL)=450.581 | | E(IMPR)=126.864 E(VDW )=16.056 E(CDIH)=21.014 E(NOE )=22.402 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1735.139 E(kin)=810.211 temperature=1010.451 | | Etotal =924.928 grad(E)=101.534 E(BOND)=301.670 E(ANGL)=452.712 | | E(IMPR)=102.149 E(VDW )=15.159 E(CDIH)=18.545 E(NOE )=34.691 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1705.073 E(kin)=807.054 temperature=1006.514 | | Etotal =898.018 grad(E)=101.063 E(BOND)=280.352 E(ANGL)=459.832 | | E(IMPR)=106.823 E(VDW )=16.799 E(CDIH)=16.230 E(NOE )=17.983 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1709.533 E(kin)=783.428 temperature=977.048 | | Etotal =926.105 grad(E)=103.440 E(BOND)=339.390 E(ANGL)=410.896 | | E(IMPR)=118.469 E(VDW )=16.024 E(CDIH)=14.224 E(NOE )=27.102 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1706.866 E(kin)=799.278 temperature=996.815 | | Etotal =907.588 grad(E)=101.203 E(BOND)=254.270 E(ANGL)=487.534 | | E(IMPR)=106.176 E(VDW )=15.840 E(CDIH)=12.655 E(NOE )=31.113 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1706.227 E(kin)=777.314 temperature=969.423 | | Etotal =928.913 grad(E)=99.747 E(BOND)=339.150 E(ANGL)=444.248 | | E(IMPR)=86.190 E(VDW )=15.307 E(CDIH)=11.211 E(NOE )=32.808 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1701.672 E(kin)=799.632 temperature=997.257 | | Etotal =902.040 grad(E)=97.193 E(BOND)=278.364 E(ANGL)=479.773 | | E(IMPR)=92.542 E(VDW )=15.907 E(CDIH)=10.319 E(NOE )=25.135 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1713.098 E(kin)=792.136 temperature=987.908 | | Etotal =920.963 grad(E)=99.863 E(BOND)=290.425 E(ANGL)=451.149 | | E(IMPR)=126.507 E(VDW )=14.080 E(CDIH)=17.433 E(NOE )=21.368 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1691.453 E(kin)=801.356 temperature=999.407 | | Etotal =890.097 grad(E)=96.199 E(BOND)=295.356 E(ANGL)=423.826 | | E(IMPR)=111.050 E(VDW )=13.190 E(CDIH)=17.695 E(NOE )=28.980 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1692.861 E(kin)=797.120 temperature=994.124 | | Etotal =895.741 grad(E)=97.664 E(BOND)=286.664 E(ANGL)=435.983 | | E(IMPR)=120.159 E(VDW )=13.442 E(CDIH)=18.948 E(NOE )=20.545 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1701.864 E(kin)=819.686 temperature=1022.267 | | Etotal =882.179 grad(E)=98.164 E(BOND)=315.177 E(ANGL)=415.638 | | E(IMPR)=99.163 E(VDW )=13.726 E(CDIH)=16.035 E(NOE )=22.439 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1710.293 E(kin)=771.678 temperature=962.394 | | Etotal =938.615 grad(E)=102.410 E(BOND)=320.110 E(ANGL)=447.650 | | E(IMPR)=114.753 E(VDW )=13.590 E(CDIH)=17.402 E(NOE )=25.112 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1730.492 E(kin)=835.497 temperature=1041.985 | | Etotal =894.995 grad(E)=97.559 E(BOND)=291.234 E(ANGL)=408.578 | | E(IMPR)=134.097 E(VDW )=15.019 E(CDIH)=19.594 E(NOE )=26.473 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1721.854 E(kin)=874.688 temperature=1090.862 | | Etotal =847.167 grad(E)=95.989 E(BOND)=284.468 E(ANGL)=385.952 | | E(IMPR)=114.234 E(VDW )=15.178 E(CDIH)=22.674 E(NOE )=24.660 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1722.375 E(kin)=848.953 temperature=1058.767 | | Etotal =873.422 grad(E)=95.673 E(BOND)=258.776 E(ANGL)=444.641 | | E(IMPR)=111.129 E(VDW )=14.684 E(CDIH)=27.026 E(NOE )=17.167 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1707.628 E(kin)=834.630 temperature=1040.905 | | Etotal =872.998 grad(E)=98.645 E(BOND)=283.841 E(ANGL)=421.637 | | E(IMPR)=104.490 E(VDW )=12.733 E(CDIH)=22.016 E(NOE )=28.282 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1721.461 E(kin)=783.240 temperature=976.814 | | Etotal =938.221 grad(E)=101.420 E(BOND)=322.315 E(ANGL)=431.499 | | E(IMPR)=125.859 E(VDW )=12.303 E(CDIH)=16.245 E(NOE )=30.000 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1716.547 E(kin)=796.566 temperature=993.433 | | Etotal =919.982 grad(E)=105.825 E(BOND)=289.081 E(ANGL)=465.085 | | E(IMPR)=111.362 E(VDW )=13.518 E(CDIH)=17.706 E(NOE )=23.231 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1728.565 E(kin)=764.633 temperature=953.608 | | Etotal =963.931 grad(E)=102.288 E(BOND)=357.427 E(ANGL)=444.546 | | E(IMPR)=100.037 E(VDW )=14.304 E(CDIH)=11.877 E(NOE )=35.740 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1734.612 E(kin)=747.319 temperature=932.015 | | Etotal =987.293 grad(E)=105.391 E(BOND)=327.648 E(ANGL)=465.286 | | E(IMPR)=132.786 E(VDW )=14.238 E(CDIH)=12.978 E(NOE )=34.359 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1733.192 E(kin)=789.524 temperature=984.651 | | Etotal =943.668 grad(E)=104.523 E(BOND)=330.278 E(ANGL)=420.597 | | E(IMPR)=142.576 E(VDW )=14.637 E(CDIH)=10.494 E(NOE )=25.086 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1703.068 E(kin)=825.400 temperature=1029.393 | | Etotal =877.668 grad(E)=96.422 E(BOND)=327.071 E(ANGL)=393.571 | | E(IMPR)=99.795 E(VDW )=14.746 E(CDIH)=18.940 E(NOE )=23.546 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1701.161 E(kin)=812.742 temperature=1013.607 | | Etotal =888.419 grad(E)=96.853 E(BOND)=341.145 E(ANGL)=389.398 | | E(IMPR)=97.574 E(VDW )=15.787 E(CDIH)=24.526 E(NOE )=19.989 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1723.226 E(kin)=798.720 temperature=996.120 | | Etotal =924.506 grad(E)=100.067 E(BOND)=305.253 E(ANGL)=464.003 | | E(IMPR)=96.455 E(VDW )=15.680 E(CDIH)=19.520 E(NOE )=23.594 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1712.665 E(kin)=828.685 temperature=1033.491 | | Etotal =883.980 grad(E)=99.719 E(BOND)=312.648 E(ANGL)=393.203 | | E(IMPR)=114.033 E(VDW )=15.068 E(CDIH)=19.497 E(NOE )=29.532 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1731.190 E(kin)=821.065 temperature=1023.986 | | Etotal =910.125 grad(E)=99.760 E(BOND)=328.905 E(ANGL)=431.813 | | E(IMPR)=99.337 E(VDW )=15.599 E(CDIH)=17.614 E(NOE )=16.857 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1724.004 E(kin)=757.728 temperature=944.997 | | Etotal =966.275 grad(E)=103.117 E(BOND)=343.915 E(ANGL)=420.613 | | E(IMPR)=137.810 E(VDW )=14.553 E(CDIH)=16.755 E(NOE )=32.629 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1697.285 E(kin)=793.059 temperature=989.059 | | Etotal =904.226 grad(E)=98.963 E(BOND)=326.201 E(ANGL)=418.528 | | E(IMPR)=103.215 E(VDW )=15.853 E(CDIH)=22.754 E(NOE )=17.675 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1698.128 E(kin)=816.613 temperature=1018.434 | | Etotal =881.515 grad(E)=98.924 E(BOND)=329.431 E(ANGL)=400.159 | | E(IMPR)=94.527 E(VDW )=15.351 E(CDIH)=27.575 E(NOE )=14.471 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1736.695 E(kin)=800.356 temperature=998.160 | | Etotal =936.339 grad(E)=102.343 E(BOND)=306.800 E(ANGL)=467.149 | | E(IMPR)=99.541 E(VDW )=14.950 E(CDIH)=27.967 E(NOE )=19.933 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1735.107 E(kin)=776.178 temperature=968.006 | | Etotal =958.929 grad(E)=101.485 E(BOND)=316.596 E(ANGL)=467.678 | | E(IMPR)=116.612 E(VDW )=14.938 E(CDIH)=28.874 E(NOE )=14.230 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1709.785 E(kin)=767.430 temperature=957.097 | | Etotal =942.355 grad(E)=104.673 E(BOND)=306.038 E(ANGL)=465.407 | | E(IMPR)=114.143 E(VDW )=15.726 E(CDIH)=22.958 E(NOE )=18.084 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1707.938 E(kin)=824.822 temperature=1028.672 | | Etotal =883.116 grad(E)=101.268 E(BOND)=272.066 E(ANGL)=427.175 | | E(IMPR)=130.312 E(VDW )=15.632 E(CDIH)=18.341 E(NOE )=19.590 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1723.553 E(kin)=803.291 temperature=1001.821 | | Etotal =920.262 grad(E)=103.879 E(BOND)=328.047 E(ANGL)=448.431 | | E(IMPR)=92.475 E(VDW )=15.696 E(CDIH)=15.836 E(NOE )=19.778 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1711.931 E(kin)=803.114 temperature=1001.600 | | Etotal =908.816 grad(E)=101.266 E(BOND)=345.387 E(ANGL)=393.442 | | E(IMPR)=125.084 E(VDW )=16.267 E(CDIH)=15.565 E(NOE )=13.072 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1709.339 E(kin)=776.564 temperature=968.488 | | Etotal =932.775 grad(E)=102.904 E(BOND)=335.493 E(ANGL)=426.163 | | E(IMPR)=115.820 E(VDW )=16.296 E(CDIH)=19.127 E(NOE )=19.876 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1711.263 E(kin)=784.850 temperature=978.822 | | Etotal =926.413 grad(E)=101.415 E(BOND)=298.851 E(ANGL)=451.325 | | E(IMPR)=112.632 E(VDW )=17.888 E(CDIH)=21.707 E(NOE )=24.011 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1721.611 E(kin)=795.990 temperature=992.715 | | Etotal =925.620 grad(E)=102.494 E(BOND)=304.368 E(ANGL)=455.687 | | E(IMPR)=107.399 E(VDW )=18.576 E(CDIH)=21.646 E(NOE )=17.944 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1736.503 E(kin)=779.328 temperature=971.934 | | Etotal =957.175 grad(E)=103.595 E(BOND)=277.484 E(ANGL)=484.694 | | E(IMPR)=140.528 E(VDW )=19.428 E(CDIH)=23.443 E(NOE )=11.599 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1732.333 E(kin)=769.435 temperature=959.597 | | Etotal =962.898 grad(E)=106.518 E(BOND)=334.792 E(ANGL)=438.888 | | E(IMPR)=128.941 E(VDW )=19.406 E(CDIH)=16.220 E(NOE )=24.651 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1706.868 E(kin)=830.773 temperature=1036.094 | | Etotal =876.095 grad(E)=99.887 E(BOND)=308.085 E(ANGL)=407.302 | | E(IMPR)=97.855 E(VDW )=20.618 E(CDIH)=22.349 E(NOE )=19.885 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1724.213 E(kin)=840.099 temperature=1047.725 | | Etotal =884.115 grad(E)=98.707 E(BOND)=304.595 E(ANGL)=409.325 | | E(IMPR)=116.453 E(VDW )=21.261 E(CDIH)=15.163 E(NOE )=17.318 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1716.238 E(kin)=815.793 temperature=1017.411 | | Etotal =900.446 grad(E)=97.966 E(BOND)=330.750 E(ANGL)=399.728 | | E(IMPR)=109.785 E(VDW )=20.817 E(CDIH)=18.846 E(NOE )=20.520 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1717.935 E(kin)=811.069 temperature=1011.521 | | Etotal =906.865 grad(E)=103.290 E(BOND)=334.100 E(ANGL)=424.288 | | E(IMPR)=92.241 E(VDW )=19.990 E(CDIH)=17.815 E(NOE )=18.431 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1705.434 E(kin)=800.280 temperature=998.065 | | Etotal =905.154 grad(E)=99.893 E(BOND)=324.026 E(ANGL)=409.505 | | E(IMPR)=116.968 E(VDW )=20.223 E(CDIH)=19.509 E(NOE )=14.924 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1708.475 E(kin)=817.388 temperature=1019.402 | | Etotal =891.087 grad(E)=99.998 E(BOND)=314.354 E(ANGL)=420.411 | | E(IMPR)=96.711 E(VDW )=20.876 E(CDIH)=19.484 E(NOE )=19.250 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1724.067 E(kin)=825.190 temperature=1029.132 | | Etotal =898.877 grad(E)=100.789 E(BOND)=306.567 E(ANGL)=415.151 | | E(IMPR)=110.520 E(VDW )=22.035 E(CDIH)=22.962 E(NOE )=21.641 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1715.444 E(kin)=794.272 temperature=990.572 | | Etotal =921.172 grad(E)=100.870 E(BOND)=332.023 E(ANGL)=416.306 | | E(IMPR)=104.898 E(VDW )=20.414 E(CDIH)=25.031 E(NOE )=22.499 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1716.565 E(kin)=792.523 temperature=988.391 | | Etotal =924.041 grad(E)=100.603 E(BOND)=320.785 E(ANGL)=437.034 | | E(IMPR)=101.942 E(VDW )=19.578 E(CDIH)=20.975 E(NOE )=23.728 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1721.436 E(kin)=764.763 temperature=953.770 | | Etotal =956.673 grad(E)=103.243 E(BOND)=359.379 E(ANGL)=426.364 | | E(IMPR)=98.263 E(VDW )=18.518 E(CDIH)=16.611 E(NOE )=37.538 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1719.403 E(kin)=790.829 temperature=986.278 | | Etotal =928.574 grad(E)=101.022 E(BOND)=285.294 E(ANGL)=453.491 | | E(IMPR)=125.235 E(VDW )=17.772 E(CDIH)=20.120 E(NOE )=26.662 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1725.128 E(kin)=791.751 temperature=987.428 | | Etotal =933.376 grad(E)=100.963 E(BOND)=317.329 E(ANGL)=426.558 | | E(IMPR)=122.254 E(VDW )=17.846 E(CDIH)=26.727 E(NOE )=22.663 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1742.217 E(kin)=772.455 temperature=963.364 | | Etotal =969.761 grad(E)=101.608 E(BOND)=288.232 E(ANGL)=501.775 | | E(IMPR)=117.939 E(VDW )=18.436 E(CDIH)=22.770 E(NOE )=20.610 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1723.429 E(kin)=817.426 temperature=1019.449 | | Etotal =906.003 grad(E)=97.193 E(BOND)=316.459 E(ANGL)=413.693 | | E(IMPR)=118.264 E(VDW )=19.361 E(CDIH)=24.324 E(NOE )=13.902 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1718.494 E(kin)=790.730 temperature=986.155 | | Etotal =927.765 grad(E)=100.173 E(BOND)=333.203 E(ANGL)=416.427 | | E(IMPR)=113.290 E(VDW )=18.989 E(CDIH)=13.578 E(NOE )=32.277 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1724.082 E(kin)=810.460 temperature=1010.761 | | Etotal =913.622 grad(E)=102.588 E(BOND)=321.474 E(ANGL)=443.138 | | E(IMPR)=96.549 E(VDW )=19.376 E(CDIH)=16.135 E(NOE )=16.950 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1698.107 E(kin)=864.400 temperature=1078.032 | | Etotal =833.707 grad(E)=95.961 E(BOND)=305.777 E(ANGL)=395.357 | | E(IMPR)=74.622 E(VDW )=19.133 E(CDIH)=18.317 E(NOE )=20.502 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1710.628 E(kin)=778.562 temperature=970.979 | | Etotal =932.066 grad(E)=107.352 E(BOND)=335.603 E(ANGL)=446.370 | | E(IMPR)=95.433 E(VDW )=18.480 E(CDIH)=13.327 E(NOE )=22.852 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1709.934 E(kin)=817.646 temperature=1019.723 | | Etotal =892.288 grad(E)=101.417 E(BOND)=307.854 E(ANGL)=411.868 | | E(IMPR)=101.615 E(VDW )=19.267 E(CDIH)=14.142 E(NOE )=37.542 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1707.147 E(kin)=850.163 temperature=1060.277 | | Etotal =856.984 grad(E)=99.970 E(BOND)=304.368 E(ANGL)=379.115 | | E(IMPR)=120.887 E(VDW )=20.053 E(CDIH)=14.838 E(NOE )=17.724 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1731.956 E(kin)=795.185 temperature=991.710 | | Etotal =936.771 grad(E)=104.818 E(BOND)=326.551 E(ANGL)=434.320 | | E(IMPR)=114.655 E(VDW )=20.185 E(CDIH)=15.672 E(NOE )=25.388 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2389.758 E(kin)=788.235 temperature=983.043 | | Etotal =1601.523 grad(E)=114.904 E(BOND)=342.147 E(ANGL)=419.941 | | E(IMPR)=125.830 E(VDW )=14.926 E(CDIH)=674.651 E(NOE )=24.029 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1594.098 E(kin)=817.406 temperature=1019.423 | | Etotal =776.693 grad(E)=80.445 E(BOND)=224.103 E(ANGL)=326.644 | | E(IMPR)=85.628 E(VDW )=11.354 E(CDIH)=56.715 E(NOE )=72.248 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07308 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1597.916 E(kin)=817.406 temperature=1019.423 | | Etotal =780.510 grad(E)=80.447 E(BOND)=224.103 E(ANGL)=326.644 | | E(IMPR)=85.628 E(VDW )=15.172 E(CDIH)=56.715 E(NOE )=72.248 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1508.056 E(kin)=722.488 temperature=901.048 | | Etotal =785.567 grad(E)=79.043 E(BOND)=229.520 E(ANGL)=384.872 | | E(IMPR)=91.480 E(VDW )=15.963 E(CDIH)=26.170 E(NOE )=37.562 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00116 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1513.459 E(kin)=722.488 temperature=901.048 | | Etotal =790.970 grad(E)=79.048 E(BOND)=229.520 E(ANGL)=384.872 | | E(IMPR)=91.480 E(VDW )=21.367 E(CDIH)=26.170 E(NOE )=37.562 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1446.527 E(kin)=660.896 temperature=824.234 | | Etotal =785.630 grad(E)=87.423 E(BOND)=233.668 E(ANGL)=359.815 | | E(IMPR)=97.149 E(VDW )=14.687 E(CDIH)=28.986 E(NOE )=51.326 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969687 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1451.231 E(kin)=660.896 temperature=824.234 | | Etotal =790.335 grad(E)=87.426 E(BOND)=233.668 E(ANGL)=359.815 | | E(IMPR)=97.149 E(VDW )=19.392 E(CDIH)=28.986 E(NOE )=51.326 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1387.509 E(kin)=678.171 temperature=845.777 | | Etotal =709.339 grad(E)=81.435 E(BOND)=206.775 E(ANGL)=292.571 | | E(IMPR)=83.241 E(VDW )=26.008 E(CDIH)=52.807 E(NOE )=47.936 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05722 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1396.321 E(kin)=678.171 temperature=845.777 | | Etotal =718.151 grad(E)=81.437 E(BOND)=206.775 E(ANGL)=292.571 | | E(IMPR)=83.241 E(VDW )=34.820 E(CDIH)=52.807 E(NOE )=47.936 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1295.454 E(kin)=612.223 temperature=763.530 | | Etotal =683.231 grad(E)=85.507 E(BOND)=199.091 E(ANGL)=286.357 | | E(IMPR)=100.659 E(VDW )=26.391 E(CDIH)=21.673 E(NOE )=49.060 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01804 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1303.971 E(kin)=612.223 temperature=763.530 | | Etotal =691.748 grad(E)=85.513 E(BOND)=199.091 E(ANGL)=286.357 | | E(IMPR)=100.659 E(VDW )=34.908 E(CDIH)=21.673 E(NOE )=49.060 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1253.962 E(kin)=562.168 temperature=701.105 | | Etotal =691.793 grad(E)=80.724 E(BOND)=206.637 E(ANGL)=303.667 | | E(IMPR)=58.165 E(VDW )=25.193 E(CDIH)=33.136 E(NOE )=64.994 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00158 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1261.484 E(kin)=562.168 temperature=701.105 | | Etotal =699.316 grad(E)=80.735 E(BOND)=206.637 E(ANGL)=303.667 | | E(IMPR)=58.165 E(VDW )=32.716 E(CDIH)=33.136 E(NOE )=64.994 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1160.304 E(kin)=545.823 temperature=680.721 | | Etotal =614.481 grad(E)=78.028 E(BOND)=205.504 E(ANGL)=243.563 | | E(IMPR)=69.233 E(VDW )=16.553 E(CDIH)=19.729 E(NOE )=59.899 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04726 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1164.149 E(kin)=545.823 temperature=680.721 | | Etotal =618.326 grad(E)=78.032 E(BOND)=205.504 E(ANGL)=243.563 | | E(IMPR)=69.233 E(VDW )=20.398 E(CDIH)=19.729 E(NOE )=59.899 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1082.622 E(kin)=486.624 temperature=606.891 | | Etotal =595.997 grad(E)=75.429 E(BOND)=180.633 E(ANGL)=257.692 | | E(IMPR)=56.912 E(VDW )=21.070 E(CDIH)=14.854 E(NOE )=64.837 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01148 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1088.004 E(kin)=486.624 temperature=606.891 | | Etotal =601.379 grad(E)=75.436 E(BOND)=180.633 E(ANGL)=257.692 | | E(IMPR)=56.912 E(VDW )=26.452 E(CDIH)=14.854 E(NOE )=64.837 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1006.948 E(kin)=439.751 temperature=548.433 | | Etotal =567.197 grad(E)=73.193 E(BOND)=172.436 E(ANGL)=216.176 | | E(IMPR)=76.125 E(VDW )=32.842 E(CDIH)=10.234 E(NOE )=59.384 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997151 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1015.403 E(kin)=439.751 temperature=548.433 | | Etotal =575.652 grad(E)=73.214 E(BOND)=172.436 E(ANGL)=216.176 | | E(IMPR)=76.125 E(VDW )=41.296 E(CDIH)=10.234 E(NOE )=59.384 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=940.452 E(kin)=427.474 temperature=533.122 | | Etotal =512.977 grad(E)=69.367 E(BOND)=143.963 E(ANGL)=213.985 | | E(IMPR)=65.291 E(VDW )=28.976 E(CDIH)=27.686 E(NOE )=33.076 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06624 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=946.272 E(kin)=427.474 temperature=533.122 | | Etotal =518.798 grad(E)=69.361 E(BOND)=143.963 E(ANGL)=213.985 | | E(IMPR)=65.291 E(VDW )=34.797 E(CDIH)=27.686 E(NOE )=33.076 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=849.666 E(kin)=397.445 temperature=495.672 | | Etotal =452.221 grad(E)=62.586 E(BOND)=127.888 E(ANGL)=184.264 | | E(IMPR)=52.715 E(VDW )=28.914 E(CDIH)=16.552 E(NOE )=41.887 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.10149 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=855.619 E(kin)=397.445 temperature=495.672 | | Etotal =458.173 grad(E)=62.601 E(BOND)=127.888 E(ANGL)=184.264 | | E(IMPR)=52.715 E(VDW )=34.867 E(CDIH)=16.552 E(NOE )=41.887 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=772.869 E(kin)=334.522 temperature=417.197 | | Etotal =438.347 grad(E)=61.766 E(BOND)=120.361 E(ANGL)=167.538 | | E(IMPR)=43.630 E(VDW )=27.818 E(CDIH)=17.383 E(NOE )=61.617 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04299 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=777.796 E(kin)=334.522 temperature=417.197 | | Etotal =443.274 grad(E)=61.812 E(BOND)=120.361 E(ANGL)=167.538 | | E(IMPR)=43.630 E(VDW )=32.745 E(CDIH)=17.383 E(NOE )=61.617 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=691.897 E(kin)=269.888 temperature=336.590 | | Etotal =422.009 grad(E)=62.622 E(BOND)=119.458 E(ANGL)=150.952 | | E(IMPR)=46.399 E(VDW )=18.745 E(CDIH)=25.693 E(NOE )=60.761 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961685 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=693.420 E(kin)=269.888 temperature=336.590 | | Etotal =423.532 grad(E)=62.635 E(BOND)=119.458 E(ANGL)=150.952 | | E(IMPR)=46.399 E(VDW )=20.269 E(CDIH)=25.693 E(NOE )=60.761 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=607.312 E(kin)=249.284 temperature=310.894 | | Etotal =358.028 grad(E)=57.465 E(BOND)=90.496 E(ANGL)=145.585 | | E(IMPR)=30.035 E(VDW )=19.066 E(CDIH)=13.291 E(NOE )=59.554 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03631 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=608.707 E(kin)=249.284 temperature=310.894 | | Etotal =359.423 grad(E)=57.476 E(BOND)=90.496 E(ANGL)=145.585 | | E(IMPR)=30.035 E(VDW )=20.461 E(CDIH)=13.291 E(NOE )=59.554 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=515.161 E(kin)=203.887 temperature=254.276 | | Etotal =311.274 grad(E)=52.784 E(BOND)=72.858 E(ANGL)=121.265 | | E(IMPR)=30.174 E(VDW )=17.140 E(CDIH)=11.908 E(NOE )=57.929 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01710 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=515.687 E(kin)=203.887 temperature=254.276 | | Etotal =311.800 grad(E)=52.773 E(BOND)=72.858 E(ANGL)=121.265 | | E(IMPR)=30.174 E(VDW )=17.666 E(CDIH)=11.908 E(NOE )=57.929 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=434.741 E(kin)=161.372 temperature=201.254 | | Etotal =273.369 grad(E)=48.323 E(BOND)=67.452 E(ANGL)=100.460 | | E(IMPR)=26.450 E(VDW )=6.813 E(CDIH)=14.275 E(NOE )=57.919 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00627 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=433.470 E(kin)=161.372 temperature=201.254 | | Etotal =272.098 grad(E)=48.327 E(BOND)=67.452 E(ANGL)=100.460 | | E(IMPR)=26.450 E(VDW )=5.542 E(CDIH)=14.275 E(NOE )=57.919 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=353.190 E(kin)=116.283 temperature=145.021 | | Etotal =236.908 grad(E)=40.844 E(BOND)=50.738 E(ANGL)=92.225 | | E(IMPR)=17.665 E(VDW )=7.211 E(CDIH)=9.458 E(NOE )=59.611 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966807 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=352.260 E(kin)=116.283 temperature=145.021 | | Etotal =235.977 grad(E)=40.878 E(BOND)=50.738 E(ANGL)=92.225 | | E(IMPR)=17.665 E(VDW )=6.281 E(CDIH)=9.458 E(NOE )=59.611 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.323 E(kin)=79.098 temperature=98.646 | | Etotal =181.225 grad(E)=34.196 E(BOND)=31.917 E(ANGL)=55.932 | | E(IMPR)=17.292 E(VDW )=4.933 E(CDIH)=11.690 E(NOE )=59.460 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986464 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =132.029 grad(E)=2.693 E(BOND)=5.194 E(ANGL)=23.241 | | E(IMPR)=3.831 E(VDW )=29.680 E(CDIH)=11.781 E(NOE )=58.302 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =127.878 grad(E)=2.240 E(BOND)=4.697 E(ANGL)=23.948 | | E(IMPR)=3.756 E(VDW )=25.836 E(CDIH)=11.847 E(NOE )=57.793 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =125.476 grad(E)=1.620 E(BOND)=4.995 E(ANGL)=23.713 | | E(IMPR)=3.066 E(VDW )=24.105 E(CDIH)=11.728 E(NOE )=57.870 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =123.536 grad(E)=0.991 E(BOND)=4.665 E(ANGL)=22.897 | | E(IMPR)=2.965 E(VDW )=23.340 E(CDIH)=11.602 E(NOE )=58.067 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =122.546 grad(E)=1.045 E(BOND)=4.610 E(ANGL)=22.036 | | E(IMPR)=3.039 E(VDW )=23.030 E(CDIH)=11.992 E(NOE )=57.838 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =121.785 grad(E)=0.706 E(BOND)=4.473 E(ANGL)=21.938 | | E(IMPR)=3.045 E(VDW )=22.780 E(CDIH)=11.250 E(NOE )=58.297 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =120.941 grad(E)=0.978 E(BOND)=4.220 E(ANGL)=21.690 | | E(IMPR)=2.890 E(VDW )=21.915 E(CDIH)=10.630 E(NOE )=59.596 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =120.170 grad(E)=0.704 E(BOND)=4.149 E(ANGL)=21.551 | | E(IMPR)=2.820 E(VDW )=21.371 E(CDIH)=10.670 E(NOE )=59.610 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =119.195 grad(E)=1.043 E(BOND)=4.051 E(ANGL)=21.090 | | E(IMPR)=2.794 E(VDW )=20.560 E(CDIH)=10.808 E(NOE )=59.892 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =118.384 grad(E)=0.985 E(BOND)=4.137 E(ANGL)=20.668 | | E(IMPR)=2.678 E(VDW )=20.664 E(CDIH)=10.614 E(NOE )=59.624 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =118.010 grad(E)=0.654 E(BOND)=3.999 E(ANGL)=20.371 | | E(IMPR)=2.654 E(VDW )=20.691 E(CDIH)=10.715 E(NOE )=59.580 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =117.640 grad(E)=0.549 E(BOND)=4.093 E(ANGL)=20.466 | | E(IMPR)=2.711 E(VDW )=20.126 E(CDIH)=10.803 E(NOE )=59.440 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =117.297 grad(E)=0.596 E(BOND)=4.106 E(ANGL)=20.620 | | E(IMPR)=2.699 E(VDW )=19.835 E(CDIH)=11.008 E(NOE )=59.030 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =116.968 grad(E)=0.577 E(BOND)=3.938 E(ANGL)=20.971 | | E(IMPR)=2.712 E(VDW )=19.508 E(CDIH)=11.392 E(NOE )=58.447 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =116.676 grad(E)=0.506 E(BOND)=3.994 E(ANGL)=20.792 | | E(IMPR)=2.699 E(VDW )=19.638 E(CDIH)=11.473 E(NOE )=58.080 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =116.380 grad(E)=0.888 E(BOND)=3.996 E(ANGL)=20.767 | | E(IMPR)=2.726 E(VDW )=19.648 E(CDIH)=11.439 E(NOE )=57.804 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0001 ----------------------- | Etotal =116.161 grad(E)=0.513 E(BOND)=4.027 E(ANGL)=20.526 | | E(IMPR)=2.736 E(VDW )=19.562 E(CDIH)=11.603 E(NOE )=57.707 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =115.991 grad(E)=0.382 E(BOND)=3.968 E(ANGL)=20.478 | | E(IMPR)=2.750 E(VDW )=19.588 E(CDIH)=11.723 E(NOE )=57.484 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =115.895 grad(E)=0.353 E(BOND)=3.902 E(ANGL)=20.528 | | E(IMPR)=2.745 E(VDW )=19.689 E(CDIH)=11.584 E(NOE )=57.448 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =115.810 grad(E)=0.351 E(BOND)=3.922 E(ANGL)=20.629 | | E(IMPR)=2.734 E(VDW )=19.437 E(CDIH)=11.515 E(NOE )=57.573 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =115.746 grad(E)=0.259 E(BOND)=3.901 E(ANGL)=20.581 | | E(IMPR)=2.760 E(VDW )=19.480 E(CDIH)=11.484 E(NOE )=57.540 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =115.689 grad(E)=0.270 E(BOND)=3.936 E(ANGL)=20.577 | | E(IMPR)=2.766 E(VDW )=19.465 E(CDIH)=11.492 E(NOE )=57.453 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =115.642 grad(E)=0.233 E(BOND)=3.995 E(ANGL)=20.684 | | E(IMPR)=2.784 E(VDW )=19.395 E(CDIH)=11.597 E(NOE )=57.189 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =115.563 grad(E)=0.337 E(BOND)=3.959 E(ANGL)=20.637 | | E(IMPR)=2.812 E(VDW )=19.369 E(CDIH)=11.673 E(NOE )=57.114 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =115.453 grad(E)=0.396 E(BOND)=3.963 E(ANGL)=20.696 | | E(IMPR)=2.818 E(VDW )=19.146 E(CDIH)=11.655 E(NOE )=57.175 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =115.289 grad(E)=0.335 E(BOND)=3.892 E(ANGL)=20.772 | | E(IMPR)=2.809 E(VDW )=19.121 E(CDIH)=11.888 E(NOE )=56.806 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =115.101 grad(E)=0.594 E(BOND)=3.907 E(ANGL)=20.773 | | E(IMPR)=2.800 E(VDW )=18.986 E(CDIH)=12.250 E(NOE )=56.384 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =114.712 grad(E)=0.588 E(BOND)=4.154 E(ANGL)=20.562 | | E(IMPR)=2.777 E(VDW )=18.971 E(CDIH)=12.612 E(NOE )=55.636 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0001 ----------------------- | Etotal =114.344 grad(E)=0.655 E(BOND)=4.403 E(ANGL)=20.622 | | E(IMPR)=2.839 E(VDW )=18.859 E(CDIH)=12.817 E(NOE )=54.803 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =114.073 grad(E)=0.528 E(BOND)=4.106 E(ANGL)=20.581 | | E(IMPR)=2.977 E(VDW )=19.150 E(CDIH)=12.945 E(NOE )=54.314 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =113.852 grad(E)=0.639 E(BOND)=3.964 E(ANGL)=20.774 | | E(IMPR)=2.972 E(VDW )=19.244 E(CDIH)=12.937 E(NOE )=53.961 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =113.560 grad(E)=0.576 E(BOND)=3.888 E(ANGL)=20.910 | | E(IMPR)=3.052 E(VDW )=19.071 E(CDIH)=12.717 E(NOE )=53.921 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =113.291 grad(E)=0.467 E(BOND)=3.893 E(ANGL)=20.972 | | E(IMPR)=3.142 E(VDW )=18.865 E(CDIH)=12.611 E(NOE )=53.809 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =113.072 grad(E)=0.552 E(BOND)=3.944 E(ANGL)=20.905 | | E(IMPR)=3.170 E(VDW )=18.542 E(CDIH)=12.736 E(NOE )=53.775 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =112.825 grad(E)=0.570 E(BOND)=3.925 E(ANGL)=20.664 | | E(IMPR)=3.122 E(VDW )=18.396 E(CDIH)=12.782 E(NOE )=53.936 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =112.606 grad(E)=0.392 E(BOND)=4.002 E(ANGL)=20.583 | | E(IMPR)=3.055 E(VDW )=18.264 E(CDIH)=12.812 E(NOE )=53.891 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =112.415 grad(E)=0.496 E(BOND)=3.762 E(ANGL)=20.565 | | E(IMPR)=3.057 E(VDW )=18.251 E(CDIH)=12.636 E(NOE )=54.143 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =112.264 grad(E)=0.236 E(BOND)=3.848 E(ANGL)=20.674 | | E(IMPR)=3.015 E(VDW )=18.180 E(CDIH)=12.521 E(NOE )=54.026 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =112.170 grad(E)=0.307 E(BOND)=3.792 E(ANGL)=20.766 | | E(IMPR)=3.094 E(VDW )=18.332 E(CDIH)=12.702 E(NOE )=53.484 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =112.079 grad(E)=0.272 E(BOND)=3.865 E(ANGL)=20.901 | | E(IMPR)=3.175 E(VDW )=18.037 E(CDIH)=12.860 E(NOE )=53.240 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.024 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.024 E(NOE)= 38.688 NOEPRI: RMS diff. = 0.079, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.079, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.794770E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.054 Energy= 0.015 C= 1.000 Equil= -70.065 Delta= -7.011 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.976 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.786 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.966 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.96564 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.376972E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.526 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.525999 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.382 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.381823 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_59.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_59.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 60.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.154263182E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.14581 0.10683 0.20394 ang. mom. [amu A/ps] : 506.58951 42689.05025 132572.72354 kin. ener. [Kcal/mol] : 2.38728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1631.728 E(kin)=852.199 temperature=1062.816 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2004.392 E(kin)=798.867 temperature=996.303 | | Etotal =1205.525 grad(E)=61.973 E(BOND)=235.457 E(ANGL)=415.861 | | E(IMPR)=98.165 E(VDW )=12.187 E(CDIH)=146.417 E(NOE )=297.438 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1892.846 E(kin)=812.368 temperature=1013.141 | | Etotal =1080.478 grad(E)=59.810 E(BOND)=231.444 E(ANGL)=404.986 | | E(IMPR)=80.425 E(VDW )=12.721 E(CDIH)=108.110 E(NOE )=242.792 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1776.213 E(kin)=801.049 temperature=999.024 | | Etotal =975.165 grad(E)=58.447 E(BOND)=212.507 E(ANGL)=355.206 | | E(IMPR)=77.255 E(VDW )=15.568 E(CDIH)=102.215 E(NOE )=212.414 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1779.199 E(kin)=760.715 temperature=948.722 | | Etotal =1018.484 grad(E)=62.824 E(BOND)=246.194 E(ANGL)=378.050 | | E(IMPR)=91.428 E(VDW )=18.151 E(CDIH)=78.265 E(NOE )=206.396 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1712.181 E(kin)=808.547 temperature=1008.375 | | Etotal =903.634 grad(E)=57.267 E(BOND)=223.752 E(ANGL)=326.442 | | E(IMPR)=74.307 E(VDW )=16.834 E(CDIH)=81.437 E(NOE )=180.863 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1715.543 E(kin)=809.153 temperature=1009.131 | | Etotal =906.390 grad(E)=56.996 E(BOND)=201.441 E(ANGL)=344.619 | | E(IMPR)=89.205 E(VDW )=18.802 E(CDIH)=74.135 E(NOE )=178.188 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1666.850 E(kin)=805.682 temperature=1004.803 | | Etotal =861.167 grad(E)=56.120 E(BOND)=202.751 E(ANGL)=367.747 | | E(IMPR)=69.053 E(VDW )=20.201 E(CDIH)=63.426 E(NOE )=137.989 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1656.966 E(kin)=760.204 temperature=948.084 | | Etotal =896.762 grad(E)=57.346 E(BOND)=216.181 E(ANGL)=337.465 | | E(IMPR)=107.432 E(VDW )=22.544 E(CDIH)=68.274 E(NOE )=144.867 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1705.508 E(kin)=786.306 temperature=980.637 | | Etotal =919.202 grad(E)=57.423 E(BOND)=192.699 E(ANGL)=391.990 | | E(IMPR)=84.134 E(VDW )=25.207 E(CDIH)=71.780 E(NOE )=153.392 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1761.620 E(kin)=817.980 temperature=1020.140 | | Etotal =943.640 grad(E)=58.427 E(BOND)=204.409 E(ANGL)=415.196 | | E(IMPR)=78.433 E(VDW )=26.177 E(CDIH)=84.263 E(NOE )=135.163 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1708.125 E(kin)=828.215 temperature=1032.903 | | Etotal =879.910 grad(E)=55.037 E(BOND)=192.967 E(ANGL)=335.599 | | E(IMPR)=94.130 E(VDW )=23.578 E(CDIH)=91.207 E(NOE )=142.429 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1668.820 E(kin)=827.279 temperature=1031.736 | | Etotal =841.541 grad(E)=55.818 E(BOND)=201.302 E(ANGL)=324.811 | | E(IMPR)=66.374 E(VDW )=20.905 E(CDIH)=99.456 E(NOE )=128.694 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1729.429 E(kin)=780.752 temperature=973.710 | | Etotal =948.677 grad(E)=58.600 E(BOND)=231.159 E(ANGL)=373.378 | | E(IMPR)=63.910 E(VDW )=22.153 E(CDIH)=122.639 E(NOE )=135.438 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1795.630 E(kin)=772.631 temperature=963.583 | | Etotal =1022.999 grad(E)=62.060 E(BOND)=243.489 E(ANGL)=423.287 | | E(IMPR)=84.704 E(VDW )=20.786 E(CDIH)=121.629 E(NOE )=129.104 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1737.236 E(kin)=803.876 temperature=1002.549 | | Etotal =933.360 grad(E)=55.590 E(BOND)=199.007 E(ANGL)=391.163 | | E(IMPR)=73.035 E(VDW )=21.342 E(CDIH)=113.055 E(NOE )=135.758 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1718.744 E(kin)=798.611 temperature=995.983 | | Etotal =920.133 grad(E)=55.342 E(BOND)=201.320 E(ANGL)=380.574 | | E(IMPR)=74.538 E(VDW )=25.222 E(CDIH)=98.531 E(NOE )=139.948 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1739.045 E(kin)=833.975 temperature=1040.087 | | Etotal =905.071 grad(E)=57.620 E(BOND)=201.811 E(ANGL)=361.944 | | E(IMPR)=85.919 E(VDW )=27.327 E(CDIH)=98.826 E(NOE )=129.244 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1720.317 E(kin)=804.600 temperature=1003.453 | | Etotal =915.717 grad(E)=58.819 E(BOND)=205.936 E(ANGL)=374.884 | | E(IMPR)=75.610 E(VDW )=27.096 E(CDIH)=102.447 E(NOE )=129.745 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1749.341 E(kin)=756.359 temperature=943.289 | | Etotal =992.983 grad(E)=59.917 E(BOND)=216.094 E(ANGL)=401.891 | | E(IMPR)=103.861 E(VDW )=25.617 E(CDIH)=117.512 E(NOE )=128.008 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1726.142 E(kin)=841.613 temperature=1049.613 | | Etotal =884.529 grad(E)=55.256 E(BOND)=192.473 E(ANGL)=366.269 | | E(IMPR)=76.953 E(VDW )=26.580 E(CDIH)=105.786 E(NOE )=116.468 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1711.587 E(kin)=780.856 temperature=973.840 | | Etotal =930.731 grad(E)=58.025 E(BOND)=180.192 E(ANGL)=425.634 | | E(IMPR)=109.216 E(VDW )=26.792 E(CDIH)=89.985 E(NOE )=98.912 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1658.689 E(kin)=798.141 temperature=995.398 | | Etotal =860.547 grad(E)=57.805 E(BOND)=229.009 E(ANGL)=318.596 | | E(IMPR)=83.088 E(VDW )=24.170 E(CDIH)=105.404 E(NOE )=100.282 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1687.141 E(kin)=828.551 temperature=1033.323 | | Etotal =858.589 grad(E)=56.039 E(BOND)=222.038 E(ANGL)=320.225 | | E(IMPR)=111.918 E(VDW )=22.430 E(CDIH)=123.796 E(NOE )=58.184 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1669.420 E(kin)=763.237 temperature=951.867 | | Etotal =906.183 grad(E)=59.178 E(BOND)=243.834 E(ANGL)=401.053 | | E(IMPR)=87.847 E(VDW )=22.114 E(CDIH)=98.902 E(NOE )=52.435 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1643.433 E(kin)=790.646 temperature=986.050 | | Etotal =852.786 grad(E)=57.108 E(BOND)=232.938 E(ANGL)=371.051 | | E(IMPR)=100.916 E(VDW )=25.150 E(CDIH)=84.790 E(NOE )=37.941 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1663.234 E(kin)=789.710 temperature=984.883 | | Etotal =873.524 grad(E)=57.121 E(BOND)=226.782 E(ANGL)=407.731 | | E(IMPR)=95.568 E(VDW )=24.479 E(CDIH)=87.146 E(NOE )=31.817 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1653.670 E(kin)=796.887 temperature=993.834 | | Etotal =856.783 grad(E)=59.556 E(BOND)=235.203 E(ANGL)=383.882 | | E(IMPR)=109.372 E(VDW )=23.493 E(CDIH)=69.135 E(NOE )=35.699 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1636.558 E(kin)=788.311 temperature=983.138 | | Etotal =848.247 grad(E)=56.067 E(BOND)=237.498 E(ANGL)=352.158 | | E(IMPR)=103.501 E(VDW )=24.870 E(CDIH)=78.038 E(NOE )=52.182 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1632.305 E(kin)=807.841 temperature=1007.495 | | Etotal =824.464 grad(E)=56.132 E(BOND)=235.763 E(ANGL)=344.253 | | E(IMPR)=93.445 E(VDW )=30.994 E(CDIH)=68.709 E(NOE )=51.300 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1605.857 E(kin)=820.769 temperature=1023.617 | | Etotal =785.089 grad(E)=55.151 E(BOND)=209.283 E(ANGL)=343.710 | | E(IMPR)=95.080 E(VDW )=39.121 E(CDIH)=67.631 E(NOE )=30.263 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1642.445 E(kin)=835.156 temperature=1041.561 | | Etotal =807.289 grad(E)=57.116 E(BOND)=207.341 E(ANGL)=325.502 | | E(IMPR)=107.281 E(VDW )=40.772 E(CDIH)=73.389 E(NOE )=53.005 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1623.100 E(kin)=804.797 temperature=1003.698 | | Etotal =818.303 grad(E)=58.062 E(BOND)=209.702 E(ANGL)=362.920 | | E(IMPR)=78.739 E(VDW )=42.713 E(CDIH)=74.505 E(NOE )=49.724 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1584.082 E(kin)=796.251 temperature=993.040 | | Etotal =787.832 grad(E)=58.655 E(BOND)=208.718 E(ANGL)=349.434 | | E(IMPR)=78.263 E(VDW )=44.846 E(CDIH)=85.263 E(NOE )=21.309 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1598.801 E(kin)=748.210 temperature=933.126 | | Etotal =850.591 grad(E)=59.425 E(BOND)=232.186 E(ANGL)=376.139 | | E(IMPR)=86.190 E(VDW )=43.343 E(CDIH)=87.942 E(NOE )=24.791 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1620.372 E(kin)=828.258 temperature=1032.958 | | Etotal =792.114 grad(E)=56.758 E(BOND)=222.516 E(ANGL)=332.455 | | E(IMPR)=93.955 E(VDW )=39.968 E(CDIH)=72.761 E(NOE )=30.458 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1590.523 E(kin)=767.013 temperature=956.576 | | Etotal =823.510 grad(E)=59.597 E(BOND)=233.452 E(ANGL)=323.970 | | E(IMPR)=126.896 E(VDW )=39.872 E(CDIH)=66.719 E(NOE )=32.601 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1621.713 E(kin)=839.283 temperature=1046.707 | | Etotal =782.430 grad(E)=58.442 E(BOND)=216.238 E(ANGL)=329.110 | | E(IMPR)=85.716 E(VDW )=43.024 E(CDIH)=73.611 E(NOE )=34.731 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1634.935 E(kin)=815.005 temperature=1016.429 | | Etotal =819.930 grad(E)=59.133 E(BOND)=227.109 E(ANGL)=363.959 | | E(IMPR)=78.394 E(VDW )=46.080 E(CDIH)=61.067 E(NOE )=43.322 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1632.207 E(kin)=832.844 temperature=1038.676 | | Etotal =799.363 grad(E)=56.028 E(BOND)=194.834 E(ANGL)=345.756 | | E(IMPR)=83.677 E(VDW )=52.440 E(CDIH)=71.259 E(NOE )=51.397 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1659.746 E(kin)=801.919 temperature=1000.108 | | Etotal =857.828 grad(E)=58.344 E(BOND)=237.052 E(ANGL)=341.500 | | E(IMPR)=101.449 E(VDW )=60.712 E(CDIH)=87.110 E(NOE )=30.005 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1661.870 E(kin)=817.938 temperature=1020.088 | | Etotal =843.932 grad(E)=61.938 E(BOND)=248.202 E(ANGL)=332.290 | | E(IMPR)=77.850 E(VDW )=66.171 E(CDIH)=90.234 E(NOE )=29.186 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1664.883 E(kin)=819.423 temperature=1021.938 | | Etotal =845.461 grad(E)=57.617 E(BOND)=236.186 E(ANGL)=348.297 | | E(IMPR)=64.503 E(VDW )=74.463 E(CDIH)=101.418 E(NOE )=20.594 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1690.277 E(kin)=767.694 temperature=957.425 | | Etotal =922.583 grad(E)=61.111 E(BOND)=268.132 E(ANGL)=368.026 | | E(IMPR)=96.464 E(VDW )=75.857 E(CDIH)=100.274 E(NOE )=13.830 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1669.597 E(kin)=754.725 temperature=941.251 | | Etotal =914.872 grad(E)=61.516 E(BOND)=218.971 E(ANGL)=397.881 | | E(IMPR)=89.190 E(VDW )=70.797 E(CDIH)=103.409 E(NOE )=34.623 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1647.872 E(kin)=801.588 temperature=999.697 | | Etotal =846.284 grad(E)=61.205 E(BOND)=245.702 E(ANGL)=320.273 | | E(IMPR)=100.915 E(VDW )=68.335 E(CDIH)=81.907 E(NOE )=29.152 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1656.338 E(kin)=793.503 temperature=989.613 | | Etotal =862.834 grad(E)=61.693 E(BOND)=253.385 E(ANGL)=343.480 | | E(IMPR)=87.661 E(VDW )=63.809 E(CDIH)=83.278 E(NOE )=31.223 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1596.917 E(kin)=816.913 temperature=1018.809 | | Etotal =780.004 grad(E)=56.428 E(BOND)=224.629 E(ANGL)=307.294 | | E(IMPR)=99.056 E(VDW )=58.777 E(CDIH)=81.990 E(NOE )=8.258 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1591.277 E(kin)=788.416 temperature=983.268 | | Etotal =802.861 grad(E)=59.205 E(BOND)=245.893 E(ANGL)=332.107 | | E(IMPR)=76.404 E(VDW )=57.409 E(CDIH)=74.845 E(NOE )=16.203 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1602.729 E(kin)=809.048 temperature=1009.000 | | Etotal =793.681 grad(E)=58.693 E(BOND)=208.390 E(ANGL)=341.079 | | E(IMPR)=72.747 E(VDW )=54.431 E(CDIH)=79.013 E(NOE )=38.021 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1619.639 E(kin)=801.342 temperature=999.389 | | Etotal =818.297 grad(E)=61.262 E(BOND)=234.605 E(ANGL)=354.309 | | E(IMPR)=79.196 E(VDW )=48.208 E(CDIH)=69.127 E(NOE )=32.853 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1600.774 E(kin)=809.473 temperature=1009.530 | | Etotal =791.301 grad(E)=60.618 E(BOND)=229.276 E(ANGL)=337.208 | | E(IMPR)=83.427 E(VDW )=41.952 E(CDIH)=58.389 E(NOE )=41.051 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1577.004 E(kin)=826.983 temperature=1031.368 | | Etotal =750.021 grad(E)=58.367 E(BOND)=225.269 E(ANGL)=326.237 | | E(IMPR)=87.991 E(VDW )=38.175 E(CDIH)=46.514 E(NOE )=25.835 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1552.492 E(kin)=798.306 temperature=995.603 | | Etotal =754.187 grad(E)=59.341 E(BOND)=219.084 E(ANGL)=349.435 | | E(IMPR)=73.089 E(VDW )=38.640 E(CDIH)=47.523 E(NOE )=26.416 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1548.245 E(kin)=783.399 temperature=977.012 | | Etotal =764.846 grad(E)=58.588 E(BOND)=214.773 E(ANGL)=343.317 | | E(IMPR)=82.898 E(VDW )=36.585 E(CDIH)=50.030 E(NOE )=37.243 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1546.576 E(kin)=797.085 temperature=994.080 | | Etotal =749.491 grad(E)=56.988 E(BOND)=186.206 E(ANGL)=364.016 | | E(IMPR)=89.902 E(VDW )=31.846 E(CDIH)=54.915 E(NOE )=22.606 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1529.119 E(kin)=783.535 temperature=977.182 | | Etotal =745.583 grad(E)=58.918 E(BOND)=216.642 E(ANGL)=306.460 | | E(IMPR)=101.222 E(VDW )=26.422 E(CDIH)=65.567 E(NOE )=29.270 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1537.509 E(kin)=786.728 temperature=981.164 | | Etotal =750.781 grad(E)=59.043 E(BOND)=210.487 E(ANGL)=334.146 | | E(IMPR)=85.607 E(VDW )=25.097 E(CDIH)=69.714 E(NOE )=25.729 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1543.465 E(kin)=793.224 temperature=989.265 | | Etotal =750.241 grad(E)=58.278 E(BOND)=221.391 E(ANGL)=331.149 | | E(IMPR)=76.042 E(VDW )=25.769 E(CDIH)=62.207 E(NOE )=33.684 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1568.529 E(kin)=793.180 temperature=989.211 | | Etotal =775.349 grad(E)=59.676 E(BOND)=213.142 E(ANGL)=352.406 | | E(IMPR)=87.210 E(VDW )=27.226 E(CDIH)=67.577 E(NOE )=27.787 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1569.724 E(kin)=762.895 temperature=951.441 | | Etotal =806.829 grad(E)=61.144 E(BOND)=215.236 E(ANGL)=384.702 | | E(IMPR)=61.387 E(VDW )=28.020 E(CDIH)=85.360 E(NOE )=32.124 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1568.960 E(kin)=805.135 temperature=1004.120 | | Etotal =763.825 grad(E)=57.709 E(BOND)=205.675 E(ANGL)=337.096 | | E(IMPR)=80.566 E(VDW )=29.047 E(CDIH)=92.686 E(NOE )=18.755 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1558.641 E(kin)=769.668 temperature=959.887 | | Etotal =788.973 grad(E)=60.558 E(BOND)=230.422 E(ANGL)=340.436 | | E(IMPR)=72.719 E(VDW )=29.887 E(CDIH)=95.994 E(NOE )=19.517 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1595.610 E(kin)=777.986 temperature=970.261 | | Etotal =817.624 grad(E)=61.106 E(BOND)=238.811 E(ANGL)=345.092 | | E(IMPR)=88.131 E(VDW )=30.657 E(CDIH)=95.168 E(NOE )=19.765 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1614.827 E(kin)=789.075 temperature=984.091 | | Etotal =825.751 grad(E)=60.169 E(BOND)=229.886 E(ANGL)=354.135 | | E(IMPR)=81.409 E(VDW )=29.677 E(CDIH)=105.088 E(NOE )=25.557 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1636.442 E(kin)=826.599 temperature=1030.889 | | Etotal =809.843 grad(E)=58.432 E(BOND)=228.059 E(ANGL)=350.248 | | E(IMPR)=73.369 E(VDW )=27.053 E(CDIH)=106.185 E(NOE )=24.929 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1638.129 E(kin)=770.240 temperature=960.601 | | Etotal =867.889 grad(E)=61.506 E(BOND)=233.558 E(ANGL)=369.431 | | E(IMPR)=98.050 E(VDW )=28.097 E(CDIH)=98.103 E(NOE )=40.650 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1637.605 E(kin)=780.195 temperature=973.016 | | Etotal =857.410 grad(E)=60.698 E(BOND)=251.858 E(ANGL)=349.090 | | E(IMPR)=102.199 E(VDW )=26.176 E(CDIH)=92.597 E(NOE )=35.489 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1678.638 E(kin)=763.494 temperature=952.187 | | Etotal =915.144 grad(E)=64.562 E(BOND)=267.082 E(ANGL)=406.560 | | E(IMPR)=80.712 E(VDW )=21.804 E(CDIH)=100.286 E(NOE )=38.700 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1642.772 E(kin)=854.441 temperature=1065.612 | | Etotal =788.331 grad(E)=59.787 E(BOND)=207.315 E(ANGL)=337.457 | | E(IMPR)=70.695 E(VDW )=19.928 E(CDIH)=99.445 E(NOE )=53.491 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1636.323 E(kin)=847.506 temperature=1056.962 | | Etotal =788.817 grad(E)=59.554 E(BOND)=254.095 E(ANGL)=301.188 | | E(IMPR)=80.534 E(VDW )=19.012 E(CDIH)=98.419 E(NOE )=35.568 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1607.056 E(kin)=794.558 temperature=990.929 | | Etotal =812.498 grad(E)=61.880 E(BOND)=248.677 E(ANGL)=344.377 | | E(IMPR)=82.667 E(VDW )=19.033 E(CDIH)=83.265 E(NOE )=34.480 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1608.465 E(kin)=799.254 temperature=996.785 | | Etotal =809.211 grad(E)=62.250 E(BOND)=251.270 E(ANGL)=333.739 | | E(IMPR)=94.780 E(VDW )=19.311 E(CDIH)=82.387 E(NOE )=27.724 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1615.522 E(kin)=795.119 temperature=991.629 | | Etotal =820.403 grad(E)=62.109 E(BOND)=243.392 E(ANGL)=372.776 | | E(IMPR)=89.277 E(VDW )=19.601 E(CDIH)=70.710 E(NOE )=24.647 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1598.204 E(kin)=820.017 temperature=1022.680 | | Etotal =778.187 grad(E)=58.538 E(BOND)=209.199 E(ANGL)=378.204 | | E(IMPR)=95.884 E(VDW )=20.566 E(CDIH)=64.686 E(NOE )=9.647 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1548.589 E(kin)=848.487 temperature=1058.186 | | Etotal =700.102 grad(E)=60.895 E(BOND)=214.126 E(ANGL)=329.841 | | E(IMPR)=55.275 E(VDW )=20.883 E(CDIH)=58.749 E(NOE )=21.229 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1567.403 E(kin)=815.082 temperature=1016.525 | | Etotal =752.321 grad(E)=58.493 E(BOND)=207.289 E(ANGL)=354.997 | | E(IMPR)=72.642 E(VDW )=19.387 E(CDIH)=62.100 E(NOE )=35.906 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1547.972 E(kin)=812.870 temperature=1013.766 | | Etotal =735.102 grad(E)=56.483 E(BOND)=206.919 E(ANGL)=340.909 | | E(IMPR)=72.894 E(VDW )=19.702 E(CDIH)=59.193 E(NOE )=35.485 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1573.229 E(kin)=821.240 temperature=1024.205 | | Etotal =751.989 grad(E)=59.301 E(BOND)=223.533 E(ANGL)=327.274 | | E(IMPR)=74.245 E(VDW )=21.460 E(CDIH)=59.502 E(NOE )=45.975 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1571.176 E(kin)=809.038 temperature=1008.988 | | Etotal =762.138 grad(E)=59.918 E(BOND)=217.103 E(ANGL)=369.242 | | E(IMPR)=68.967 E(VDW )=20.814 E(CDIH)=58.620 E(NOE )=27.391 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1586.681 E(kin)=785.687 temperature=979.865 | | Etotal =800.994 grad(E)=61.606 E(BOND)=229.601 E(ANGL)=392.691 | | E(IMPR)=81.173 E(VDW )=19.330 E(CDIH)=50.449 E(NOE )=27.750 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1574.959 E(kin)=800.683 temperature=998.568 | | Etotal =774.276 grad(E)=62.115 E(BOND)=250.091 E(ANGL)=353.654 | | E(IMPR)=76.831 E(VDW )=16.850 E(CDIH)=49.746 E(NOE )=27.103 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1571.679 E(kin)=781.013 temperature=974.036 | | Etotal =790.666 grad(E)=63.707 E(BOND)=260.217 E(ANGL)=368.584 | | E(IMPR)=65.462 E(VDW )=17.793 E(CDIH)=47.468 E(NOE )=31.142 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1570.586 E(kin)=828.577 temperature=1033.356 | | Etotal =742.009 grad(E)=59.181 E(BOND)=202.170 E(ANGL)=374.337 | | E(IMPR)=55.782 E(VDW )=19.327 E(CDIH)=40.386 E(NOE )=50.008 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1551.386 E(kin)=792.582 temperature=988.464 | | Etotal =758.804 grad(E)=60.212 E(BOND)=227.865 E(ANGL)=359.231 | | E(IMPR)=67.565 E(VDW )=21.471 E(CDIH)=39.472 E(NOE )=43.201 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1525.305 E(kin)=809.319 temperature=1009.338 | | Etotal =715.986 grad(E)=59.158 E(BOND)=217.592 E(ANGL)=347.140 | | E(IMPR)=48.989 E(VDW )=20.408 E(CDIH)=36.270 E(NOE )=45.586 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1506.249 E(kin)=824.268 temperature=1027.981 | | Etotal =681.982 grad(E)=58.701 E(BOND)=218.261 E(ANGL)=294.045 | | E(IMPR)=81.413 E(VDW )=18.491 E(CDIH)=35.032 E(NOE )=34.739 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1527.614 E(kin)=818.892 temperature=1021.277 | | Etotal =708.723 grad(E)=59.600 E(BOND)=226.604 E(ANGL)=319.679 | | E(IMPR)=73.034 E(VDW )=17.868 E(CDIH)=37.095 E(NOE )=34.443 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1522.058 E(kin)=837.042 temperature=1043.912 | | Etotal =685.016 grad(E)=58.375 E(BOND)=193.781 E(ANGL)=335.349 | | E(IMPR)=72.311 E(VDW )=17.199 E(CDIH)=38.206 E(NOE )=28.169 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1523.616 E(kin)=793.100 temperature=989.111 | | Etotal =730.516 grad(E)=61.796 E(BOND)=245.295 E(ANGL)=339.659 | | E(IMPR)=53.833 E(VDW )=19.577 E(CDIH)=39.625 E(NOE )=32.527 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1520.721 E(kin)=805.449 temperature=1004.512 | | Etotal =715.271 grad(E)=60.278 E(BOND)=210.725 E(ANGL)=341.764 | | E(IMPR)=75.780 E(VDW )=19.761 E(CDIH)=46.724 E(NOE )=20.518 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1530.594 E(kin)=846.398 temperature=1055.580 | | Etotal =684.196 grad(E)=57.624 E(BOND)=208.723 E(ANGL)=297.069 | | E(IMPR)=86.816 E(VDW )=22.438 E(CDIH)=38.315 E(NOE )=30.836 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1527.751 E(kin)=803.803 temperature=1002.459 | | Etotal =723.948 grad(E)=61.650 E(BOND)=230.507 E(ANGL)=323.832 | | E(IMPR)=86.091 E(VDW )=21.481 E(CDIH)=40.469 E(NOE )=21.569 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1508.030 E(kin)=777.535 temperature=969.699 | | Etotal =730.494 grad(E)=60.637 E(BOND)=231.817 E(ANGL)=358.887 | | E(IMPR)=58.976 E(VDW )=23.840 E(CDIH)=43.301 E(NOE )=13.673 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1543.256 E(kin)=786.715 temperature=981.148 | | Etotal =756.541 grad(E)=60.633 E(BOND)=222.051 E(ANGL)=382.833 | | E(IMPR)=60.942 E(VDW )=26.298 E(CDIH)=46.479 E(NOE )=17.938 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1548.108 E(kin)=830.304 temperature=1035.509 | | Etotal =717.804 grad(E)=60.850 E(BOND)=228.889 E(ANGL)=323.871 | | E(IMPR)=74.683 E(VDW )=27.491 E(CDIH)=44.961 E(NOE )=17.909 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1522.644 E(kin)=770.586 temperature=961.032 | | Etotal =752.058 grad(E)=62.857 E(BOND)=239.861 E(ANGL)=346.529 | | E(IMPR)=72.800 E(VDW )=25.599 E(CDIH)=42.429 E(NOE )=24.840 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1537.501 E(kin)=819.484 temperature=1022.015 | | Etotal =718.018 grad(E)=61.772 E(BOND)=227.361 E(ANGL)=317.590 | | E(IMPR)=82.532 E(VDW )=24.399 E(CDIH)=46.031 E(NOE )=20.104 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1547.177 E(kin)=798.860 temperature=996.294 | | Etotal =748.318 grad(E)=64.354 E(BOND)=259.981 E(ANGL)=327.472 | | E(IMPR)=82.430 E(VDW )=22.269 E(CDIH)=35.923 E(NOE )=20.242 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1558.600 E(kin)=790.106 temperature=985.377 | | Etotal =768.494 grad(E)=59.354 E(BOND)=227.709 E(ANGL)=371.958 | | E(IMPR)=72.560 E(VDW )=21.824 E(CDIH)=35.705 E(NOE )=38.739 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1569.504 E(kin)=812.351 temperature=1013.120 | | Etotal =757.152 grad(E)=62.968 E(BOND)=220.961 E(ANGL)=376.386 | | E(IMPR)=77.108 E(VDW )=21.376 E(CDIH)=30.114 E(NOE )=31.208 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1537.815 E(kin)=798.426 temperature=995.752 | | Etotal =739.389 grad(E)=61.941 E(BOND)=236.322 E(ANGL)=357.882 | | E(IMPR)=67.899 E(VDW )=20.510 E(CDIH)=34.550 E(NOE )=22.227 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1546.180 E(kin)=797.304 temperature=994.354 | | Etotal =748.875 grad(E)=61.690 E(BOND)=237.576 E(ANGL)=354.454 | | E(IMPR)=75.772 E(VDW )=19.818 E(CDIH)=47.891 E(NOE )=13.365 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1512.443 E(kin)=812.431 temperature=1013.219 | | Etotal =700.011 grad(E)=59.118 E(BOND)=241.299 E(ANGL)=309.685 | | E(IMPR)=68.208 E(VDW )=17.676 E(CDIH)=41.626 E(NOE )=21.518 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1515.608 E(kin)=799.484 temperature=997.072 | | Etotal =716.125 grad(E)=60.829 E(BOND)=233.030 E(ANGL)=341.088 | | E(IMPR)=68.934 E(VDW )=14.759 E(CDIH)=32.267 E(NOE )=26.047 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1524.792 E(kin)=787.567 temperature=982.210 | | Etotal =737.225 grad(E)=61.643 E(BOND)=233.481 E(ANGL)=362.368 | | E(IMPR)=75.897 E(VDW )=13.946 E(CDIH)=23.872 E(NOE )=27.661 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1531.229 E(kin)=814.210 temperature=1015.438 | | Etotal =717.019 grad(E)=61.693 E(BOND)=237.693 E(ANGL)=330.650 | | E(IMPR)=67.134 E(VDW )=14.057 E(CDIH)=21.049 E(NOE )=46.437 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1540.713 E(kin)=786.866 temperature=981.336 | | Etotal =753.847 grad(E)=62.763 E(BOND)=208.835 E(ANGL)=375.892 | | E(IMPR)=81.930 E(VDW )=16.606 E(CDIH)=19.427 E(NOE )=51.158 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1566.650 E(kin)=803.201 temperature=1001.707 | | Etotal =763.449 grad(E)=62.840 E(BOND)=254.460 E(ANGL)=354.396 | | E(IMPR)=75.128 E(VDW )=17.976 E(CDIH)=23.314 E(NOE )=38.175 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1547.158 E(kin)=803.740 temperature=1002.381 | | Etotal =743.418 grad(E)=63.455 E(BOND)=261.512 E(ANGL)=336.257 | | E(IMPR)=71.818 E(VDW )=18.218 E(CDIH)=32.883 E(NOE )=22.730 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1533.757 E(kin)=749.345 temperature=934.542 | | Etotal =784.412 grad(E)=63.961 E(BOND)=267.760 E(ANGL)=362.784 | | E(IMPR)=74.476 E(VDW )=19.134 E(CDIH)=36.576 E(NOE )=23.682 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1523.781 E(kin)=793.360 temperature=989.435 | | Etotal =730.421 grad(E)=59.346 E(BOND)=215.402 E(ANGL)=368.126 | | E(IMPR)=63.043 E(VDW )=18.794 E(CDIH)=38.755 E(NOE )=26.302 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1539.214 E(kin)=855.344 temperature=1066.738 | | Etotal =683.870 grad(E)=58.372 E(BOND)=222.452 E(ANGL)=303.328 | | E(IMPR)=78.059 E(VDW )=19.726 E(CDIH)=37.438 E(NOE )=22.867 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1526.813 E(kin)=808.513 temperature=1008.333 | | Etotal =718.300 grad(E)=61.843 E(BOND)=232.148 E(ANGL)=341.657 | | E(IMPR)=67.320 E(VDW )=19.688 E(CDIH)=35.691 E(NOE )=21.795 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1534.993 E(kin)=837.039 temperature=1043.909 | | Etotal =697.954 grad(E)=60.394 E(BOND)=224.415 E(ANGL)=340.137 | | E(IMPR)=71.177 E(VDW )=18.901 E(CDIH)=35.889 E(NOE )=7.435 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1535.535 E(kin)=805.210 temperature=1004.213 | | Etotal =730.325 grad(E)=63.152 E(BOND)=243.404 E(ANGL)=343.294 | | E(IMPR)=80.693 E(VDW )=20.352 E(CDIH)=32.544 E(NOE )=10.038 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1560.473 E(kin)=792.744 temperature=988.667 | | Etotal =767.728 grad(E)=60.245 E(BOND)=219.789 E(ANGL)=354.706 | | E(IMPR)=95.052 E(VDW )=21.673 E(CDIH)=52.469 E(NOE )=24.039 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1583.371 E(kin)=818.412 temperature=1020.678 | | Etotal =764.958 grad(E)=60.788 E(BOND)=213.919 E(ANGL)=365.519 | | E(IMPR)=85.160 E(VDW )=22.053 E(CDIH)=43.827 E(NOE )=34.481 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1580.703 E(kin)=790.036 temperature=985.289 | | Etotal =790.667 grad(E)=63.180 E(BOND)=254.874 E(ANGL)=361.118 | | E(IMPR)=88.859 E(VDW )=22.623 E(CDIH)=42.206 E(NOE )=20.986 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1565.213 E(kin)=796.724 temperature=993.631 | | Etotal =768.489 grad(E)=64.340 E(BOND)=250.585 E(ANGL)=349.609 | | E(IMPR)=83.643 E(VDW )=21.440 E(CDIH)=51.798 E(NOE )=11.414 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1566.892 E(kin)=774.337 temperature=965.710 | | Etotal =792.555 grad(E)=65.460 E(BOND)=250.960 E(ANGL)=367.601 | | E(IMPR)=69.316 E(VDW )=21.136 E(CDIH)=60.710 E(NOE )=22.831 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1593.675 E(kin)=786.941 temperature=981.429 | | Etotal =806.734 grad(E)=61.460 E(BOND)=225.637 E(ANGL)=378.219 | | E(IMPR)=97.501 E(VDW )=22.202 E(CDIH)=61.704 E(NOE )=21.472 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1611.678 E(kin)=839.941 temperature=1047.528 | | Etotal =771.736 grad(E)=64.420 E(BOND)=228.483 E(ANGL)=367.486 | | E(IMPR)=77.424 E(VDW )=23.599 E(CDIH)=53.535 E(NOE )=21.210 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1594.489 E(kin)=780.082 temperature=972.875 | | Etotal =814.407 grad(E)=62.894 E(BOND)=238.552 E(ANGL)=389.991 | | E(IMPR)=93.200 E(VDW )=24.454 E(CDIH)=45.930 E(NOE )=22.279 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1577.619 E(kin)=793.456 temperature=989.555 | | Etotal =784.163 grad(E)=66.292 E(BOND)=273.293 E(ANGL)=343.485 | | E(IMPR)=76.063 E(VDW )=26.062 E(CDIH)=43.748 E(NOE )=21.511 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1576.405 E(kin)=791.418 temperature=987.013 | | Etotal =784.987 grad(E)=64.106 E(BOND)=247.081 E(ANGL)=360.284 | | E(IMPR)=67.525 E(VDW )=26.541 E(CDIH)=49.727 E(NOE )=33.828 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1606.147 E(kin)=826.336 temperature=1030.561 | | Etotal =779.811 grad(E)=57.996 E(BOND)=204.793 E(ANGL)=383.327 | | E(IMPR)=92.006 E(VDW )=26.305 E(CDIH)=58.450 E(NOE )=14.928 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1593.819 E(kin)=826.612 temperature=1030.904 | | Etotal =767.207 grad(E)=63.395 E(BOND)=244.065 E(ANGL)=367.241 | | E(IMPR)=64.407 E(VDW )=22.446 E(CDIH)=56.646 E(NOE )=12.402 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1583.699 E(kin)=799.677 temperature=997.313 | | Etotal =784.022 grad(E)=63.976 E(BOND)=243.782 E(ANGL)=386.321 | | E(IMPR)=76.022 E(VDW )=20.110 E(CDIH)=46.390 E(NOE )=11.396 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1581.899 E(kin)=776.179 temperature=968.007 | | Etotal =805.721 grad(E)=63.718 E(BOND)=232.866 E(ANGL)=398.615 | | E(IMPR)=78.440 E(VDW )=19.357 E(CDIH)=50.465 E(NOE )=25.977 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1615.101 E(kin)=815.449 temperature=1016.983 | | Etotal =799.652 grad(E)=64.364 E(BOND)=234.725 E(ANGL)=390.100 | | E(IMPR)=76.903 E(VDW )=19.371 E(CDIH)=54.858 E(NOE )=23.695 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1600.470 E(kin)=763.882 temperature=952.672 | | Etotal =836.588 grad(E)=65.828 E(BOND)=260.382 E(ANGL)=413.931 | | E(IMPR)=80.151 E(VDW )=18.340 E(CDIH)=42.309 E(NOE )=21.475 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1557.676 E(kin)=797.388 temperature=994.458 | | Etotal =760.288 grad(E)=62.068 E(BOND)=259.201 E(ANGL)=347.597 | | E(IMPR)=79.466 E(VDW )=17.712 E(CDIH)=42.308 E(NOE )=14.005 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1566.643 E(kin)=778.647 temperature=971.085 | | Etotal =787.997 grad(E)=62.945 E(BOND)=256.864 E(ANGL)=371.387 | | E(IMPR)=82.119 E(VDW )=18.157 E(CDIH)=39.354 E(NOE )=20.115 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1552.093 E(kin)=797.256 temperature=994.294 | | Etotal =754.837 grad(E)=63.944 E(BOND)=270.747 E(ANGL)=329.563 | | E(IMPR)=76.060 E(VDW )=20.177 E(CDIH)=42.779 E(NOE )=15.512 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1563.614 E(kin)=808.230 temperature=1007.979 | | Etotal =755.385 grad(E)=64.808 E(BOND)=274.656 E(ANGL)=335.765 | | E(IMPR)=65.298 E(VDW )=21.062 E(CDIH)=45.594 E(NOE )=13.010 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1556.468 E(kin)=813.958 temperature=1015.123 | | Etotal =742.510 grad(E)=61.029 E(BOND)=241.604 E(ANGL)=359.151 | | E(IMPR)=68.442 E(VDW )=21.062 E(CDIH)=34.588 E(NOE )=17.663 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1540.982 E(kin)=787.030 temperature=981.540 | | Etotal =753.952 grad(E)=65.759 E(BOND)=243.252 E(ANGL)=349.812 | | E(IMPR)=83.471 E(VDW )=21.090 E(CDIH)=37.604 E(NOE )=18.723 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1567.786 E(kin)=813.576 temperature=1014.647 | | Etotal =754.210 grad(E)=62.154 E(BOND)=223.707 E(ANGL)=369.124 | | E(IMPR)=77.732 E(VDW )=21.938 E(CDIH)=50.228 E(NOE )=11.480 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1563.142 E(kin)=819.257 temperature=1021.732 | | Etotal =743.885 grad(E)=63.390 E(BOND)=239.050 E(ANGL)=356.727 | | E(IMPR)=64.405 E(VDW )=21.659 E(CDIH)=43.901 E(NOE )=18.144 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1544.926 E(kin)=815.276 temperature=1016.767 | | Etotal =729.650 grad(E)=61.123 E(BOND)=246.778 E(ANGL)=335.024 | | E(IMPR)=61.350 E(VDW )=23.097 E(CDIH)=32.655 E(NOE )=30.746 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1530.979 E(kin)=778.979 temperature=971.499 | | Etotal =752.000 grad(E)=63.095 E(BOND)=225.053 E(ANGL)=380.013 | | E(IMPR)=73.067 E(VDW )=22.027 E(CDIH)=35.193 E(NOE )=16.647 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1558.033 E(kin)=800.021 temperature=997.742 | | Etotal =758.011 grad(E)=63.308 E(BOND)=261.168 E(ANGL)=347.357 | | E(IMPR)=68.054 E(VDW )=21.051 E(CDIH)=39.990 E(NOE )=20.391 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1559.274 E(kin)=800.427 temperature=998.248 | | Etotal =758.848 grad(E)=61.131 E(BOND)=248.412 E(ANGL)=349.971 | | E(IMPR)=72.853 E(VDW )=19.329 E(CDIH)=48.743 E(NOE )=19.539 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1556.711 E(kin)=792.955 temperature=988.929 | | Etotal =763.757 grad(E)=62.263 E(BOND)=263.815 E(ANGL)=334.210 | | E(IMPR)=85.220 E(VDW )=16.395 E(CDIH)=48.538 E(NOE )=15.579 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1569.743 E(kin)=816.391 temperature=1018.158 | | Etotal =753.352 grad(E)=60.258 E(BOND)=247.042 E(ANGL)=345.554 | | E(IMPR)=81.858 E(VDW )=16.127 E(CDIH)=47.634 E(NOE )=15.136 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1568.046 E(kin)=795.769 temperature=992.440 | | Etotal =772.277 grad(E)=62.737 E(BOND)=250.457 E(ANGL)=350.504 | | E(IMPR)=87.691 E(VDW )=14.665 E(CDIH)=48.954 E(NOE )=20.006 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1553.858 E(kin)=825.721 temperature=1029.793 | | Etotal =728.137 grad(E)=58.057 E(BOND)=222.063 E(ANGL)=368.770 | | E(IMPR)=66.983 E(VDW )=15.136 E(CDIH)=43.361 E(NOE )=11.824 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1519.260 E(kin)=785.315 temperature=979.401 | | Etotal =733.946 grad(E)=62.409 E(BOND)=239.023 E(ANGL)=323.910 | | E(IMPR)=90.083 E(VDW )=18.202 E(CDIH)=45.536 E(NOE )=17.192 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1532.186 E(kin)=792.599 temperature=988.486 | | Etotal =739.587 grad(E)=59.616 E(BOND)=186.291 E(ANGL)=384.393 | | E(IMPR)=96.132 E(VDW )=19.002 E(CDIH)=39.757 E(NOE )=14.012 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1541.509 E(kin)=807.410 temperature=1006.957 | | Etotal =734.099 grad(E)=60.639 E(BOND)=252.904 E(ANGL)=321.178 | | E(IMPR)=83.444 E(VDW )=17.921 E(CDIH)=39.827 E(NOE )=18.824 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1550.625 E(kin)=761.051 temperature=949.140 | | Etotal =789.574 grad(E)=62.882 E(BOND)=250.659 E(ANGL)=365.328 | | E(IMPR)=97.907 E(VDW )=15.520 E(CDIH)=46.728 E(NOE )=13.433 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1532.380 E(kin)=819.001 temperature=1021.413 | | Etotal =713.379 grad(E)=59.596 E(BOND)=220.325 E(ANGL)=353.222 | | E(IMPR)=67.880 E(VDW )=14.540 E(CDIH)=39.247 E(NOE )=18.164 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1527.102 E(kin)=789.911 temperature=985.133 | | Etotal =737.191 grad(E)=62.008 E(BOND)=241.595 E(ANGL)=333.214 | | E(IMPR)=76.041 E(VDW )=15.627 E(CDIH)=45.994 E(NOE )=24.721 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1579.358 E(kin)=785.919 temperature=980.154 | | Etotal =793.439 grad(E)=60.494 E(BOND)=235.450 E(ANGL)=363.320 | | E(IMPR)=87.289 E(VDW )=17.636 E(CDIH)=61.149 E(NOE )=28.595 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1605.782 E(kin)=828.601 temperature=1033.386 | | Etotal =777.181 grad(E)=62.902 E(BOND)=244.120 E(ANGL)=366.071 | | E(IMPR)=76.914 E(VDW )=21.718 E(CDIH)=47.694 E(NOE )=20.664 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1571.325 E(kin)=804.117 temperature=1002.850 | | Etotal =767.208 grad(E)=62.082 E(BOND)=231.329 E(ANGL)=371.431 | | E(IMPR)=73.219 E(VDW )=26.975 E(CDIH)=47.803 E(NOE )=16.452 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1590.109 E(kin)=844.020 temperature=1052.616 | | Etotal =746.089 grad(E)=61.665 E(BOND)=244.016 E(ANGL)=328.719 | | E(IMPR)=81.689 E(VDW )=31.057 E(CDIH)=40.002 E(NOE )=20.608 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1602.218 E(kin)=783.544 temperature=977.193 | | Etotal =818.674 grad(E)=61.436 E(BOND)=224.332 E(ANGL)=420.553 | | E(IMPR)=87.755 E(VDW )=36.849 E(CDIH)=31.293 E(NOE )=17.892 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1589.692 E(kin)=789.005 temperature=984.004 | | Etotal =800.686 grad(E)=63.046 E(BOND)=241.657 E(ANGL)=368.546 | | E(IMPR)=72.962 E(VDW )=43.677 E(CDIH)=49.477 E(NOE )=24.368 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1632.320 E(kin)=779.358 temperature=971.972 | | Etotal =852.962 grad(E)=61.875 E(BOND)=237.519 E(ANGL)=411.039 | | E(IMPR)=101.279 E(VDW )=49.751 E(CDIH)=42.106 E(NOE )=11.269 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1668.930 E(kin)=814.685 temperature=1016.030 | | Etotal =854.245 grad(E)=60.772 E(BOND)=260.636 E(ANGL)=388.719 | | E(IMPR)=92.116 E(VDW )=50.654 E(CDIH)=40.956 E(NOE )=21.166 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1624.225 E(kin)=800.938 temperature=998.886 | | Etotal =823.287 grad(E)=67.242 E(BOND)=286.366 E(ANGL)=351.896 | | E(IMPR)=73.724 E(VDW )=45.951 E(CDIH)=41.457 E(NOE )=23.893 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1607.354 E(kin)=815.650 temperature=1017.233 | | Etotal =791.704 grad(E)=61.574 E(BOND)=256.119 E(ANGL)=353.619 | | E(IMPR)=74.924 E(VDW )=45.122 E(CDIH)=40.692 E(NOE )=21.228 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1618.726 E(kin)=788.305 temperature=983.130 | | Etotal =830.421 grad(E)=64.681 E(BOND)=268.381 E(ANGL)=387.753 | | E(IMPR)=59.886 E(VDW )=46.873 E(CDIH)=34.926 E(NOE )=32.601 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1629.970 E(kin)=809.924 temperature=1010.092 | | Etotal =820.046 grad(E)=63.525 E(BOND)=254.214 E(ANGL)=387.057 | | E(IMPR)=69.634 E(VDW )=43.184 E(CDIH)=30.641 E(NOE )=35.316 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1641.997 E(kin)=777.704 temperature=969.909 | | Etotal =864.293 grad(E)=63.822 E(BOND)=258.453 E(ANGL)=404.008 | | E(IMPR)=88.086 E(VDW )=44.538 E(CDIH)=33.413 E(NOE )=35.796 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1655.552 E(kin)=817.104 temperature=1019.047 | | Etotal =838.448 grad(E)=63.807 E(BOND)=257.071 E(ANGL)=386.379 | | E(IMPR)=79.352 E(VDW )=42.802 E(CDIH)=36.138 E(NOE )=36.706 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1650.837 E(kin)=797.796 temperature=994.967 | | Etotal =853.041 grad(E)=64.873 E(BOND)=243.935 E(ANGL)=407.795 | | E(IMPR)=98.431 E(VDW )=39.565 E(CDIH)=39.820 E(NOE )=23.496 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1653.052 E(kin)=798.544 temperature=995.900 | | Etotal =854.508 grad(E)=64.343 E(BOND)=266.546 E(ANGL)=393.627 | | E(IMPR)=79.776 E(VDW )=36.526 E(CDIH)=35.958 E(NOE )=42.075 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1605.078 E(kin)=825.724 temperature=1029.797 | | Etotal =779.355 grad(E)=60.760 E(BOND)=214.556 E(ANGL)=379.580 | | E(IMPR)=73.890 E(VDW )=34.680 E(CDIH)=45.339 E(NOE )=31.309 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1584.806 E(kin)=801.915 temperature=1000.104 | | Etotal =782.891 grad(E)=61.429 E(BOND)=258.145 E(ANGL)=351.021 | | E(IMPR)=68.160 E(VDW )=32.793 E(CDIH)=47.972 E(NOE )=24.800 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1602.747 E(kin)=784.942 temperature=978.937 | | Etotal =817.805 grad(E)=63.964 E(BOND)=261.275 E(ANGL)=376.829 | | E(IMPR)=70.226 E(VDW )=30.517 E(CDIH)=42.600 E(NOE )=36.359 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1605.387 E(kin)=834.774 temperature=1041.084 | | Etotal =770.613 grad(E)=60.181 E(BOND)=251.966 E(ANGL)=347.886 | | E(IMPR)=79.580 E(VDW )=27.952 E(CDIH)=46.442 E(NOE )=16.788 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1613.017 E(kin)=789.132 temperature=984.162 | | Etotal =823.885 grad(E)=65.593 E(BOND)=289.553 E(ANGL)=359.355 | | E(IMPR)=67.908 E(VDW )=26.590 E(CDIH)=48.542 E(NOE )=31.937 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1638.540 E(kin)=794.599 temperature=990.980 | | Etotal =843.940 grad(E)=64.232 E(BOND)=250.313 E(ANGL)=395.147 | | E(IMPR)=82.042 E(VDW )=26.252 E(CDIH)=52.473 E(NOE )=37.714 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1627.507 E(kin)=727.558 temperature=907.370 | | Etotal =899.949 grad(E)=67.910 E(BOND)=304.064 E(ANGL)=430.749 | | E(IMPR)=73.724 E(VDW )=28.358 E(CDIH)=47.350 E(NOE )=15.704 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1615.935 E(kin)=797.439 temperature=994.522 | | Etotal =818.495 grad(E)=65.032 E(BOND)=277.204 E(ANGL)=367.410 | | E(IMPR)=73.445 E(VDW )=28.597 E(CDIH)=49.830 E(NOE )=22.009 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1609.304 E(kin)=792.936 temperature=988.907 | | Etotal =816.368 grad(E)=66.487 E(BOND)=264.152 E(ANGL)=370.482 | | E(IMPR)=70.506 E(VDW )=30.092 E(CDIH)=48.636 E(NOE )=32.499 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1617.665 E(kin)=799.539 temperature=997.141 | | Etotal =818.126 grad(E)=64.167 E(BOND)=261.872 E(ANGL)=375.582 | | E(IMPR)=79.140 E(VDW )=29.160 E(CDIH)=55.934 E(NOE )=16.437 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1625.691 E(kin)=790.330 temperature=985.655 | | Etotal =835.361 grad(E)=63.433 E(BOND)=248.531 E(ANGL)=407.211 | | E(IMPR)=81.712 E(VDW )=28.600 E(CDIH)=51.571 E(NOE )=17.735 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1636.124 E(kin)=794.131 temperature=990.397 | | Etotal =841.992 grad(E)=67.494 E(BOND)=259.019 E(ANGL)=419.407 | | E(IMPR)=78.415 E(VDW )=26.912 E(CDIH)=46.525 E(NOE )=11.715 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1607.918 E(kin)=822.850 temperature=1026.213 | | Etotal =785.068 grad(E)=62.123 E(BOND)=252.885 E(ANGL)=356.887 | | E(IMPR)=64.584 E(VDW )=25.662 E(CDIH)=50.465 E(NOE )=34.585 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1616.159 E(kin)=811.841 temperature=1012.483 | | Etotal =804.318 grad(E)=62.604 E(BOND)=247.370 E(ANGL)=373.041 | | E(IMPR)=87.392 E(VDW )=24.088 E(CDIH)=52.313 E(NOE )=20.115 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1636.341 E(kin)=779.614 temperature=972.292 | | Etotal =856.727 grad(E)=64.476 E(BOND)=278.295 E(ANGL)=369.557 | | E(IMPR)=88.163 E(VDW )=21.889 E(CDIH)=51.317 E(NOE )=47.506 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1621.363 E(kin)=806.061 temperature=1005.275 | | Etotal =815.301 grad(E)=60.730 E(BOND)=254.278 E(ANGL)=394.062 | | E(IMPR)=74.137 E(VDW )=20.203 E(CDIH)=39.744 E(NOE )=32.878 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1592.995 E(kin)=811.727 temperature=1012.341 | | Etotal =781.269 grad(E)=64.723 E(BOND)=250.180 E(ANGL)=385.717 | | E(IMPR)=66.125 E(VDW )=19.254 E(CDIH)=41.751 E(NOE )=18.242 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1576.334 E(kin)=837.188 temperature=1044.095 | | Etotal =739.146 grad(E)=60.423 E(BOND)=237.631 E(ANGL)=335.693 | | E(IMPR)=81.865 E(VDW )=20.365 E(CDIH)=43.078 E(NOE )=20.514 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1590.625 E(kin)=793.198 temperature=989.233 | | Etotal =797.427 grad(E)=63.960 E(BOND)=250.069 E(ANGL)=363.939 | | E(IMPR)=97.058 E(VDW )=22.655 E(CDIH)=47.013 E(NOE )=16.692 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1576.948 E(kin)=812.123 temperature=1012.836 | | Etotal =764.824 grad(E)=63.103 E(BOND)=252.359 E(ANGL)=346.134 | | E(IMPR)=76.024 E(VDW )=23.262 E(CDIH)=52.086 E(NOE )=14.959 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1576.691 E(kin)=805.285 temperature=1004.307 | | Etotal =771.406 grad(E)=63.165 E(BOND)=260.333 E(ANGL)=350.842 | | E(IMPR)=77.019 E(VDW )=23.106 E(CDIH)=45.872 E(NOE )=14.234 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1614.925 E(kin)=746.885 temperature=931.474 | | Etotal =868.040 grad(E)=68.235 E(BOND)=294.473 E(ANGL)=390.496 | | E(IMPR)=79.596 E(VDW )=23.459 E(CDIH)=43.923 E(NOE )=36.094 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1615.894 E(kin)=821.166 temperature=1024.113 | | Etotal =794.728 grad(E)=62.674 E(BOND)=247.374 E(ANGL)=343.331 | | E(IMPR)=101.366 E(VDW )=22.731 E(CDIH)=51.377 E(NOE )=28.550 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1572.706 E(kin)=765.893 temperature=955.179 | | Etotal =806.813 grad(E)=65.324 E(BOND)=267.710 E(ANGL)=348.514 | | E(IMPR)=97.551 E(VDW )=22.709 E(CDIH)=48.436 E(NOE )=21.892 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1549.789 E(kin)=832.096 temperature=1037.744 | | Etotal =717.693 grad(E)=62.182 E(BOND)=242.910 E(ANGL)=324.793 | | E(IMPR)=61.991 E(VDW )=23.409 E(CDIH)=46.636 E(NOE )=17.953 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1585.956 E(kin)=789.425 temperature=984.527 | | Etotal =796.531 grad(E)=66.313 E(BOND)=253.701 E(ANGL)=383.429 | | E(IMPR)=82.338 E(VDW )=23.601 E(CDIH)=45.172 E(NOE )=8.289 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1567.926 E(kin)=813.501 temperature=1014.554 | | Etotal =754.424 grad(E)=64.688 E(BOND)=260.322 E(ANGL)=357.109 | | E(IMPR)=70.165 E(VDW )=20.655 E(CDIH)=32.854 E(NOE )=13.319 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1591.198 E(kin)=842.609 temperature=1050.855 | | Etotal =748.589 grad(E)=63.037 E(BOND)=251.356 E(ANGL)=332.241 | | E(IMPR)=95.958 E(VDW )=17.813 E(CDIH)=28.264 E(NOE )=22.956 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1607.788 E(kin)=760.804 temperature=948.832 | | Etotal =846.984 grad(E)=66.495 E(BOND)=286.396 E(ANGL)=366.891 | | E(IMPR)=113.756 E(VDW )=17.686 E(CDIH)=32.936 E(NOE )=29.319 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1639.020 E(kin)=860.348 temperature=1072.979 | | Etotal =778.672 grad(E)=65.482 E(BOND)=248.514 E(ANGL)=358.308 | | E(IMPR)=92.182 E(VDW )=18.655 E(CDIH)=38.878 E(NOE )=22.136 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1599.227 E(kin)=838.932 temperature=1046.270 | | Etotal =760.294 grad(E)=64.516 E(BOND)=257.446 E(ANGL)=347.388 | | E(IMPR)=78.825 E(VDW )=19.427 E(CDIH)=44.688 E(NOE )=12.521 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1619.076 E(kin)=819.242 temperature=1021.713 | | Etotal =799.834 grad(E)=67.044 E(BOND)=260.907 E(ANGL)=393.366 | | E(IMPR)=72.355 E(VDW )=18.475 E(CDIH)=43.080 E(NOE )=11.650 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1581.216 E(kin)=830.346 temperature=1035.561 | | Etotal =750.870 grad(E)=65.177 E(BOND)=264.290 E(ANGL)=336.442 | | E(IMPR)=74.802 E(VDW )=17.201 E(CDIH)=44.742 E(NOE )=13.393 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1581.108 E(kin)=788.861 temperature=983.824 | | Etotal =792.247 grad(E)=65.043 E(BOND)=263.106 E(ANGL)=380.145 | | E(IMPR)=78.696 E(VDW )=16.404 E(CDIH)=44.989 E(NOE )=8.907 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1578.523 E(kin)=812.132 temperature=1012.846 | | Etotal =766.391 grad(E)=62.955 E(BOND)=248.127 E(ANGL)=361.440 | | E(IMPR)=71.869 E(VDW )=14.863 E(CDIH)=49.211 E(NOE )=20.881 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1591.003 E(kin)=813.985 temperature=1015.157 | | Etotal =777.019 grad(E)=66.453 E(BOND)=256.094 E(ANGL)=349.474 | | E(IMPR)=89.966 E(VDW )=16.552 E(CDIH)=43.218 E(NOE )=21.715 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1614.544 E(kin)=796.039 temperature=992.776 | | Etotal =818.504 grad(E)=67.850 E(BOND)=256.321 E(ANGL)=394.585 | | E(IMPR)=88.500 E(VDW )=17.981 E(CDIH)=49.341 E(NOE )=11.776 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1593.830 E(kin)=808.479 temperature=1008.290 | | Etotal =785.351 grad(E)=65.413 E(BOND)=290.479 E(ANGL)=350.097 | | E(IMPR)=78.582 E(VDW )=18.608 E(CDIH)=38.054 E(NOE )=9.531 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1579.627 E(kin)=780.863 temperature=973.849 | | Etotal =798.764 grad(E)=65.278 E(BOND)=264.629 E(ANGL)=369.632 | | E(IMPR)=82.720 E(VDW )=20.249 E(CDIH)=37.773 E(NOE )=23.760 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1595.897 E(kin)=800.258 temperature=998.038 | | Etotal =795.639 grad(E)=64.101 E(BOND)=252.686 E(ANGL)=392.424 | | E(IMPR)=69.585 E(VDW )=20.144 E(CDIH)=48.215 E(NOE )=12.585 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1615.864 E(kin)=813.705 temperature=1014.807 | | Etotal =802.159 grad(E)=64.145 E(BOND)=267.615 E(ANGL)=395.963 | | E(IMPR)=61.384 E(VDW )=19.827 E(CDIH)=40.580 E(NOE )=16.790 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1591.106 E(kin)=809.683 temperature=1009.792 | | Etotal =781.423 grad(E)=67.368 E(BOND)=280.215 E(ANGL)=346.685 | | E(IMPR)=81.892 E(VDW )=20.008 E(CDIH)=34.718 E(NOE )=17.904 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1605.344 E(kin)=816.709 temperature=1018.554 | | Etotal =788.635 grad(E)=62.368 E(BOND)=223.214 E(ANGL)=383.530 | | E(IMPR)=97.802 E(VDW )=19.869 E(CDIH)=37.091 E(NOE )=27.130 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1597.865 E(kin)=792.588 temperature=988.472 | | Etotal =805.277 grad(E)=66.313 E(BOND)=288.138 E(ANGL)=364.008 | | E(IMPR)=82.446 E(VDW )=20.577 E(CDIH)=37.470 E(NOE )=12.639 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1613.488 E(kin)=837.442 temperature=1044.412 | | Etotal =776.045 grad(E)=61.628 E(BOND)=246.689 E(ANGL)=366.188 | | E(IMPR)=89.261 E(VDW )=21.224 E(CDIH)=37.997 E(NOE )=14.686 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1604.562 E(kin)=777.355 temperature=969.474 | | Etotal =827.207 grad(E)=69.994 E(BOND)=293.864 E(ANGL)=380.989 | | E(IMPR)=78.313 E(VDW )=20.835 E(CDIH)=32.670 E(NOE )=20.536 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1597.661 E(kin)=810.542 temperature=1010.863 | | Etotal =787.119 grad(E)=65.962 E(BOND)=254.867 E(ANGL)=377.058 | | E(IMPR)=84.452 E(VDW )=21.361 E(CDIH)=33.361 E(NOE )=16.021 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1605.673 E(kin)=804.884 temperature=1003.807 | | Etotal =800.789 grad(E)=64.006 E(BOND)=251.498 E(ANGL)=376.843 | | E(IMPR)=85.219 E(VDW )=20.664 E(CDIH)=47.337 E(NOE )=19.229 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1626.904 E(kin)=787.259 temperature=981.826 | | Etotal =839.645 grad(E)=69.282 E(BOND)=278.150 E(ANGL)=389.755 | | E(IMPR)=61.753 E(VDW )=20.484 E(CDIH)=53.277 E(NOE )=36.226 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1610.681 E(kin)=851.450 temperature=1061.882 | | Etotal =759.230 grad(E)=65.044 E(BOND)=264.442 E(ANGL)=343.416 | | E(IMPR)=71.318 E(VDW )=20.237 E(CDIH)=44.875 E(NOE )=14.943 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1609.671 E(kin)=840.310 temperature=1047.989 | | Etotal =769.361 grad(E)=65.375 E(BOND)=236.272 E(ANGL)=382.598 | | E(IMPR)=73.008 E(VDW )=19.441 E(CDIH)=45.589 E(NOE )=12.452 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1609.763 E(kin)=810.679 temperature=1011.034 | | Etotal =799.084 grad(E)=67.194 E(BOND)=289.116 E(ANGL)=378.537 | | E(IMPR)=49.119 E(VDW )=16.798 E(CDIH)=56.140 E(NOE )=9.374 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1623.079 E(kin)=813.331 temperature=1014.341 | | Etotal =809.748 grad(E)=64.818 E(BOND)=248.390 E(ANGL)=398.880 | | E(IMPR)=72.092 E(VDW )=17.461 E(CDIH)=61.140 E(NOE )=11.785 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1621.175 E(kin)=788.573 temperature=983.465 | | Etotal =832.601 grad(E)=65.210 E(BOND)=269.198 E(ANGL)=391.206 | | E(IMPR)=85.497 E(VDW )=18.888 E(CDIH)=51.078 E(NOE )=16.734 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1618.711 E(kin)=756.001 temperature=942.843 | | Etotal =862.710 grad(E)=69.568 E(BOND)=303.318 E(ANGL)=386.010 | | E(IMPR)=81.280 E(VDW )=19.550 E(CDIH)=54.863 E(NOE )=17.689 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1620.665 E(kin)=800.638 temperature=998.512 | | Etotal =820.027 grad(E)=66.749 E(BOND)=278.456 E(ANGL)=365.817 | | E(IMPR)=76.463 E(VDW )=17.728 E(CDIH)=65.373 E(NOE )=16.190 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1609.491 E(kin)=807.918 temperature=1007.591 | | Etotal =801.572 grad(E)=65.039 E(BOND)=287.616 E(ANGL)=333.420 | | E(IMPR)=96.411 E(VDW )=15.571 E(CDIH)=56.353 E(NOE )=12.202 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1624.862 E(kin)=823.126 temperature=1026.557 | | Etotal =801.736 grad(E)=64.240 E(BOND)=265.231 E(ANGL)=355.286 | | E(IMPR)=98.225 E(VDW )=16.356 E(CDIH)=49.813 E(NOE )=16.826 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1627.267 E(kin)=829.589 temperature=1034.617 | | Etotal =797.678 grad(E)=67.378 E(BOND)=265.759 E(ANGL)=364.239 | | E(IMPR)=86.896 E(VDW )=17.088 E(CDIH)=51.843 E(NOE )=11.854 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1619.637 E(kin)=807.328 temperature=1006.855 | | Etotal =812.309 grad(E)=65.403 E(BOND)=250.565 E(ANGL)=385.180 | | E(IMPR)=86.993 E(VDW )=17.722 E(CDIH)=58.591 E(NOE )=13.258 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1603.286 E(kin)=831.455 temperature=1036.945 | | Etotal =771.831 grad(E)=61.363 E(BOND)=252.852 E(ANGL)=346.106 | | E(IMPR)=83.731 E(VDW )=16.602 E(CDIH)=60.977 E(NOE )=11.563 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1604.946 E(kin)=810.428 temperature=1010.721 | | Etotal =794.518 grad(E)=66.083 E(BOND)=264.647 E(ANGL)=378.242 | | E(IMPR)=75.147 E(VDW )=15.565 E(CDIH)=47.776 E(NOE )=13.141 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1616.952 E(kin)=831.243 temperature=1036.680 | | Etotal =785.710 grad(E)=65.410 E(BOND)=262.674 E(ANGL)=367.037 | | E(IMPR)=85.363 E(VDW )=15.001 E(CDIH)=43.125 E(NOE )=12.511 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1606.620 E(kin)=785.236 temperature=979.303 | | Etotal =821.384 grad(E)=67.756 E(BOND)=279.648 E(ANGL)=380.220 | | E(IMPR)=81.361 E(VDW )=14.195 E(CDIH)=49.181 E(NOE )=16.779 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1601.021 E(kin)=808.443 temperature=1008.246 | | Etotal =792.577 grad(E)=65.793 E(BOND)=248.838 E(ANGL)=381.254 | | E(IMPR)=78.605 E(VDW )=13.889 E(CDIH)=51.829 E(NOE )=18.162 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1591.846 E(kin)=796.516 temperature=993.371 | | Etotal =795.330 grad(E)=67.498 E(BOND)=279.752 E(ANGL)=364.625 | | E(IMPR)=82.692 E(VDW )=13.884 E(CDIH)=45.948 E(NOE )=8.428 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1606.656 E(kin)=817.010 temperature=1018.929 | | Etotal =789.646 grad(E)=63.848 E(BOND)=274.784 E(ANGL)=361.032 | | E(IMPR)=75.518 E(VDW )=13.231 E(CDIH)=47.104 E(NOE )=17.977 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1610.066 E(kin)=796.994 temperature=993.967 | | Etotal =813.072 grad(E)=62.958 E(BOND)=233.045 E(ANGL)=411.309 | | E(IMPR)=79.476 E(VDW )=14.046 E(CDIH)=57.035 E(NOE )=18.161 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1574.242 E(kin)=795.199 temperature=991.728 | | Etotal =779.043 grad(E)=63.817 E(BOND)=238.401 E(ANGL)=394.661 | | E(IMPR)=69.780 E(VDW )=13.124 E(CDIH)=41.348 E(NOE )=21.729 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1581.032 E(kin)=797.409 temperature=994.485 | | Etotal =783.623 grad(E)=65.196 E(BOND)=248.313 E(ANGL)=394.425 | | E(IMPR)=73.079 E(VDW )=13.157 E(CDIH)=38.038 E(NOE )=16.612 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1579.562 E(kin)=789.403 temperature=984.500 | | Etotal =790.159 grad(E)=65.409 E(BOND)=263.259 E(ANGL)=389.815 | | E(IMPR)=77.867 E(VDW )=14.313 E(CDIH)=32.946 E(NOE )=11.959 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1572.240 E(kin)=789.394 temperature=984.489 | | Etotal =782.846 grad(E)=63.556 E(BOND)=249.890 E(ANGL)=387.623 | | E(IMPR)=83.075 E(VDW )=15.391 E(CDIH)=30.302 E(NOE )=16.564 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1575.753 E(kin)=875.004 temperature=1091.257 | | Etotal =700.749 grad(E)=61.625 E(BOND)=246.221 E(ANGL)=336.947 | | E(IMPR)=63.214 E(VDW )=15.430 E(CDIH)=23.928 E(NOE )=15.008 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1574.588 E(kin)=820.788 temperature=1023.642 | | Etotal =753.799 grad(E)=63.111 E(BOND)=227.187 E(ANGL)=389.774 | | E(IMPR)=75.240 E(VDW )=15.949 E(CDIH)=29.577 E(NOE )=16.072 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1582.214 E(kin)=799.415 temperature=996.986 | | Etotal =782.799 grad(E)=65.569 E(BOND)=251.161 E(ANGL)=379.960 | | E(IMPR)=81.678 E(VDW )=17.149 E(CDIH)=30.395 E(NOE )=22.456 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1558.445 E(kin)=831.181 temperature=1036.603 | | Etotal =727.264 grad(E)=62.451 E(BOND)=234.718 E(ANGL)=342.368 | | E(IMPR)=89.520 E(VDW )=19.175 E(CDIH)=30.771 E(NOE )=10.712 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1597.470 E(kin)=805.246 temperature=1004.258 | | Etotal =792.224 grad(E)=65.954 E(BOND)=263.115 E(ANGL)=388.826 | | E(IMPR)=67.998 E(VDW )=19.135 E(CDIH)=33.410 E(NOE )=19.741 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1558.284 E(kin)=776.334 temperature=968.200 | | Etotal =781.950 grad(E)=68.072 E(BOND)=285.002 E(ANGL)=384.280 | | E(IMPR)=46.884 E(VDW )=20.029 E(CDIH)=28.777 E(NOE )=16.979 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1602.662 E(kin)=791.127 temperature=986.649 | | Etotal =811.535 grad(E)=66.026 E(BOND)=272.339 E(ANGL)=388.834 | | E(IMPR)=87.259 E(VDW )=21.266 E(CDIH)=31.503 E(NOE )=10.333 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1603.967 E(kin)=824.158 temperature=1027.845 | | Etotal =779.809 grad(E)=66.236 E(BOND)=255.970 E(ANGL)=376.483 | | E(IMPR)=76.930 E(VDW )=22.938 E(CDIH)=33.579 E(NOE )=13.908 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1625.345 E(kin)=794.501 temperature=990.857 | | Etotal =830.845 grad(E)=69.105 E(BOND)=304.689 E(ANGL)=355.529 | | E(IMPR)=92.129 E(VDW )=26.087 E(CDIH)=39.282 E(NOE )=13.129 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1584.972 E(kin)=835.245 temperature=1041.672 | | Etotal =749.727 grad(E)=63.770 E(BOND)=272.688 E(ANGL)=331.151 | | E(IMPR)=79.057 E(VDW )=29.292 E(CDIH)=28.767 E(NOE )=8.771 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1605.643 E(kin)=801.085 temperature=999.069 | | Etotal =804.558 grad(E)=68.855 E(BOND)=269.481 E(ANGL)=370.099 | | E(IMPR)=81.513 E(VDW )=30.842 E(CDIH)=34.679 E(NOE )=17.942 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1600.008 E(kin)=821.698 temperature=1024.777 | | Etotal =778.310 grad(E)=63.529 E(BOND)=288.792 E(ANGL)=325.157 | | E(IMPR)=75.168 E(VDW )=32.486 E(CDIH)=36.601 E(NOE )=20.105 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1640.323 E(kin)=770.622 temperature=961.077 | | Etotal =869.701 grad(E)=68.122 E(BOND)=294.939 E(ANGL)=410.902 | | E(IMPR)=79.381 E(VDW )=33.554 E(CDIH)=33.650 E(NOE )=17.275 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1629.703 E(kin)=799.533 temperature=997.134 | | Etotal =830.170 grad(E)=66.533 E(BOND)=302.995 E(ANGL)=363.756 | | E(IMPR)=71.979 E(VDW )=33.465 E(CDIH)=36.648 E(NOE )=21.327 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1636.456 E(kin)=794.953 temperature=991.422 | | Etotal =841.503 grad(E)=64.480 E(BOND)=273.287 E(ANGL)=382.399 | | E(IMPR)=92.541 E(VDW )=30.995 E(CDIH)=40.476 E(NOE )=21.804 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1621.354 E(kin)=799.158 temperature=996.666 | | Etotal =822.196 grad(E)=66.770 E(BOND)=283.935 E(ANGL)=375.865 | | E(IMPR)=94.730 E(VDW )=29.116 E(CDIH)=27.463 E(NOE )=11.086 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1612.759 E(kin)=785.384 temperature=979.488 | | Etotal =827.374 grad(E)=66.266 E(BOND)=247.592 E(ANGL)=417.877 | | E(IMPR)=86.041 E(VDW )=27.946 E(CDIH)=30.315 E(NOE )=17.603 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1627.949 E(kin)=826.934 temperature=1031.306 | | Etotal =801.015 grad(E)=65.493 E(BOND)=261.783 E(ANGL)=380.882 | | E(IMPR)=68.314 E(VDW )=29.869 E(CDIH)=31.184 E(NOE )=28.984 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1633.057 E(kin)=809.933 temperature=1010.104 | | Etotal =823.124 grad(E)=66.190 E(BOND)=275.612 E(ANGL)=372.240 | | E(IMPR)=85.313 E(VDW )=33.307 E(CDIH)=29.491 E(NOE )=27.160 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1646.569 E(kin)=752.745 temperature=938.782 | | Etotal =893.823 grad(E)=68.649 E(BOND)=275.107 E(ANGL)=425.551 | | E(IMPR)=101.597 E(VDW )=35.269 E(CDIH)=28.282 E(NOE )=28.016 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1634.278 E(kin)=787.007 temperature=981.512 | | Etotal =847.271 grad(E)=66.901 E(BOND)=286.128 E(ANGL)=377.183 | | E(IMPR)=97.008 E(VDW )=33.759 E(CDIH)=37.693 E(NOE )=15.500 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1618.998 E(kin)=773.070 temperature=964.131 | | Etotal =845.928 grad(E)=66.607 E(BOND)=256.588 E(ANGL)=406.914 | | E(IMPR)=71.099 E(VDW )=30.463 E(CDIH)=51.902 E(NOE )=28.961 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1624.478 E(kin)=799.829 temperature=997.503 | | Etotal =824.649 grad(E)=64.651 E(BOND)=251.523 E(ANGL)=364.684 | | E(IMPR)=113.926 E(VDW )=26.261 E(CDIH)=37.923 E(NOE )=30.331 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1598.824 E(kin)=835.844 temperature=1042.418 | | Etotal =762.980 grad(E)=65.021 E(BOND)=279.368 E(ANGL)=339.925 | | E(IMPR)=73.937 E(VDW )=25.659 E(CDIH)=39.460 E(NOE )=4.632 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1585.501 E(kin)=788.877 temperature=983.844 | | Etotal =796.624 grad(E)=63.834 E(BOND)=244.765 E(ANGL)=375.615 | | E(IMPR)=88.131 E(VDW )=26.278 E(CDIH)=43.705 E(NOE )=18.130 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3020.501 E(kin)=778.387 temperature=970.761 | | Etotal =2242.115 grad(E)=161.391 E(BOND)=283.009 E(ANGL)=1005.097 | | E(IMPR)=865.111 E(VDW )=26.924 E(CDIH)=41.537 E(NOE )=20.437 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1876.083 E(kin)=875.323 temperature=1091.654 | | Etotal =1000.761 grad(E)=106.539 E(BOND)=260.315 E(ANGL)=443.242 | | E(IMPR)=223.860 E(VDW )=25.490 E(CDIH)=30.007 E(NOE )=17.847 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1744.755 E(kin)=829.971 temperature=1035.093 | | Etotal =914.784 grad(E)=102.151 E(BOND)=260.458 E(ANGL)=418.374 | | E(IMPR)=154.563 E(VDW )=23.486 E(CDIH)=29.509 E(NOE )=28.394 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1739.687 E(kin)=813.043 temperature=1013.982 | | Etotal =926.644 grad(E)=98.561 E(BOND)=287.050 E(ANGL)=405.648 | | E(IMPR)=150.036 E(VDW )=22.733 E(CDIH)=37.332 E(NOE )=23.844 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1732.275 E(kin)=825.029 temperature=1028.930 | | Etotal =907.247 grad(E)=98.942 E(BOND)=265.001 E(ANGL)=417.828 | | E(IMPR)=135.018 E(VDW )=22.251 E(CDIH)=43.341 E(NOE )=23.807 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1708.650 E(kin)=753.691 temperature=939.962 | | Etotal =954.959 grad(E)=97.316 E(BOND)=275.577 E(ANGL)=432.587 | | E(IMPR)=156.837 E(VDW )=22.913 E(CDIH)=37.673 E(NOE )=29.371 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1704.003 E(kin)=799.141 temperature=996.644 | | Etotal =904.862 grad(E)=97.447 E(BOND)=267.797 E(ANGL)=424.052 | | E(IMPR)=132.438 E(VDW )=25.393 E(CDIH)=40.855 E(NOE )=14.326 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1712.462 E(kin)=816.953 temperature=1018.858 | | Etotal =895.509 grad(E)=99.210 E(BOND)=324.864 E(ANGL)=364.793 | | E(IMPR)=129.299 E(VDW )=23.542 E(CDIH)=33.830 E(NOE )=19.180 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1704.650 E(kin)=752.288 temperature=938.213 | | Etotal =952.362 grad(E)=98.333 E(BOND)=315.194 E(ANGL)=425.984 | | E(IMPR)=123.939 E(VDW )=22.913 E(CDIH)=37.980 E(NOE )=26.352 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1726.251 E(kin)=753.945 temperature=940.279 | | Etotal =972.305 grad(E)=104.448 E(BOND)=290.172 E(ANGL)=472.982 | | E(IMPR)=113.759 E(VDW )=21.538 E(CDIH)=41.651 E(NOE )=32.204 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1701.897 E(kin)=768.538 temperature=958.478 | | Etotal =933.359 grad(E)=98.668 E(BOND)=293.000 E(ANGL)=420.483 | | E(IMPR)=134.926 E(VDW )=21.018 E(CDIH)=37.404 E(NOE )=26.528 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1706.445 E(kin)=798.062 temperature=995.299 | | Etotal =908.383 grad(E)=100.799 E(BOND)=270.610 E(ANGL)=444.089 | | E(IMPR)=107.490 E(VDW )=20.628 E(CDIH)=38.242 E(NOE )=27.324 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1722.462 E(kin)=791.823 temperature=987.518 | | Etotal =930.639 grad(E)=101.581 E(BOND)=291.604 E(ANGL)=422.657 | | E(IMPR)=123.504 E(VDW )=22.737 E(CDIH)=40.108 E(NOE )=30.028 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1708.949 E(kin)=773.780 temperature=965.016 | | Etotal =935.170 grad(E)=100.512 E(BOND)=319.151 E(ANGL)=416.294 | | E(IMPR)=125.903 E(VDW )=24.364 E(CDIH)=35.942 E(NOE )=13.514 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1718.803 E(kin)=755.860 temperature=942.667 | | Etotal =962.943 grad(E)=102.243 E(BOND)=352.467 E(ANGL)=411.287 | | E(IMPR)=112.312 E(VDW )=24.210 E(CDIH)=37.863 E(NOE )=24.804 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1685.377 E(kin)=813.072 temperature=1014.019 | | Etotal =872.305 grad(E)=93.285 E(BOND)=257.394 E(ANGL)=411.354 | | E(IMPR)=118.438 E(VDW )=21.489 E(CDIH)=32.956 E(NOE )=30.673 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1689.925 E(kin)=787.769 temperature=982.462 | | Etotal =902.156 grad(E)=96.124 E(BOND)=294.671 E(ANGL)=411.166 | | E(IMPR)=121.754 E(VDW )=19.588 E(CDIH)=32.871 E(NOE )=22.107 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1692.458 E(kin)=794.368 temperature=990.692 | | Etotal =898.090 grad(E)=99.182 E(BOND)=297.616 E(ANGL)=416.641 | | E(IMPR)=115.457 E(VDW )=17.873 E(CDIH)=35.437 E(NOE )=15.066 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1697.854 E(kin)=773.492 temperature=964.657 | | Etotal =924.362 grad(E)=101.450 E(BOND)=306.194 E(ANGL)=417.015 | | E(IMPR)=118.163 E(VDW )=17.648 E(CDIH)=43.320 E(NOE )=22.022 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1715.197 E(kin)=812.714 temperature=1013.572 | | Etotal =902.483 grad(E)=99.511 E(BOND)=293.885 E(ANGL)=397.160 | | E(IMPR)=131.948 E(VDW )=17.766 E(CDIH)=48.788 E(NOE )=12.936 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1712.275 E(kin)=860.714 temperature=1073.435 | | Etotal =851.561 grad(E)=99.884 E(BOND)=300.648 E(ANGL)=378.695 | | E(IMPR)=106.589 E(VDW )=15.419 E(CDIH)=38.069 E(NOE )=12.141 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1675.245 E(kin)=756.012 temperature=942.856 | | Etotal =919.233 grad(E)=102.378 E(BOND)=290.135 E(ANGL)=441.674 | | E(IMPR)=124.067 E(VDW )=14.890 E(CDIH)=30.611 E(NOE )=17.856 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1691.288 E(kin)=732.608 temperature=913.668 | | Etotal =958.679 grad(E)=107.157 E(BOND)=320.119 E(ANGL)=412.230 | | E(IMPR)=152.566 E(VDW )=14.889 E(CDIH)=29.544 E(NOE )=29.331 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1681.453 E(kin)=827.636 temperature=1032.181 | | Etotal =853.817 grad(E)=96.148 E(BOND)=245.387 E(ANGL)=421.330 | | E(IMPR)=115.982 E(VDW )=14.600 E(CDIH)=34.229 E(NOE )=22.290 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1680.706 E(kin)=819.615 temperature=1022.179 | | Etotal =861.091 grad(E)=95.637 E(BOND)=306.440 E(ANGL)=396.841 | | E(IMPR)=98.005 E(VDW )=14.432 E(CDIH)=29.288 E(NOE )=16.085 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1666.097 E(kin)=782.010 temperature=975.279 | | Etotal =884.087 grad(E)=95.405 E(BOND)=315.060 E(ANGL)=384.748 | | E(IMPR)=117.865 E(VDW )=14.279 E(CDIH)=30.872 E(NOE )=21.262 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1682.860 E(kin)=777.360 temperature=969.480 | | Etotal =905.500 grad(E)=99.857 E(BOND)=260.956 E(ANGL)=430.433 | | E(IMPR)=140.150 E(VDW )=15.460 E(CDIH)=31.146 E(NOE )=27.355 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1686.496 E(kin)=797.892 temperature=995.087 | | Etotal =888.604 grad(E)=96.452 E(BOND)=296.001 E(ANGL)=401.856 | | E(IMPR)=121.485 E(VDW )=15.567 E(CDIH)=27.858 E(NOE )=25.837 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1679.325 E(kin)=823.702 temperature=1027.276 | | Etotal =855.623 grad(E)=95.280 E(BOND)=276.729 E(ANGL)=415.176 | | E(IMPR)=101.812 E(VDW )=15.753 E(CDIH)=27.623 E(NOE )=18.529 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1674.770 E(kin)=817.696 temperature=1019.786 | | Etotal =857.074 grad(E)=97.456 E(BOND)=285.447 E(ANGL)=403.806 | | E(IMPR)=98.515 E(VDW )=16.601 E(CDIH)=28.619 E(NOE )=24.086 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1664.746 E(kin)=766.019 temperature=955.336 | | Etotal =898.727 grad(E)=98.862 E(BOND)=285.130 E(ANGL)=436.969 | | E(IMPR)=117.408 E(VDW )=15.907 E(CDIH)=25.033 E(NOE )=18.280 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1665.516 E(kin)=772.254 temperature=963.113 | | Etotal =893.262 grad(E)=103.022 E(BOND)=272.340 E(ANGL)=434.559 | | E(IMPR)=121.476 E(VDW )=16.146 E(CDIH)=28.917 E(NOE )=19.824 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1694.395 E(kin)=808.877 temperature=1008.787 | | Etotal =885.518 grad(E)=99.580 E(BOND)=301.810 E(ANGL)=410.365 | | E(IMPR)=116.157 E(VDW )=16.657 E(CDIH)=32.826 E(NOE )=7.703 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1681.882 E(kin)=828.009 temperature=1032.647 | | Etotal =853.873 grad(E)=100.017 E(BOND)=253.721 E(ANGL)=413.263 | | E(IMPR)=128.417 E(VDW )=16.711 E(CDIH)=28.328 E(NOE )=13.434 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1693.086 E(kin)=851.399 temperature=1061.818 | | Etotal =841.687 grad(E)=96.736 E(BOND)=274.992 E(ANGL)=392.022 | | E(IMPR)=110.754 E(VDW )=16.542 E(CDIH)=25.869 E(NOE )=21.507 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1704.668 E(kin)=782.683 temperature=976.119 | | Etotal =921.985 grad(E)=103.111 E(BOND)=297.389 E(ANGL)=419.897 | | E(IMPR)=137.519 E(VDW )=15.765 E(CDIH)=30.162 E(NOE )=21.252 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1711.265 E(kin)=772.464 temperature=963.375 | | Etotal =938.801 grad(E)=106.046 E(BOND)=308.935 E(ANGL)=425.340 | | E(IMPR)=146.030 E(VDW )=15.508 E(CDIH)=26.097 E(NOE )=16.891 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1703.766 E(kin)=837.683 temperature=1044.711 | | Etotal =866.084 grad(E)=100.531 E(BOND)=270.372 E(ANGL)=417.664 | | E(IMPR)=110.328 E(VDW )=16.317 E(CDIH)=27.983 E(NOE )=23.419 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1699.846 E(kin)=820.230 temperature=1022.946 | | Etotal =879.616 grad(E)=107.819 E(BOND)=253.252 E(ANGL)=431.099 | | E(IMPR)=132.866 E(VDW )=15.080 E(CDIH)=26.176 E(NOE )=21.143 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1689.052 E(kin)=822.714 temperature=1026.044 | | Etotal =866.338 grad(E)=99.009 E(BOND)=273.571 E(ANGL)=391.547 | | E(IMPR)=131.555 E(VDW )=17.234 E(CDIH)=29.858 E(NOE )=22.573 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1699.917 E(kin)=805.449 temperature=1004.511 | | Etotal =894.469 grad(E)=102.997 E(BOND)=307.435 E(ANGL)=388.709 | | E(IMPR)=123.560 E(VDW )=16.675 E(CDIH)=39.359 E(NOE )=18.731 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1700.299 E(kin)=833.599 temperature=1039.619 | | Etotal =866.700 grad(E)=99.556 E(BOND)=261.738 E(ANGL)=439.538 | | E(IMPR)=96.002 E(VDW )=15.651 E(CDIH)=37.737 E(NOE )=16.034 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1705.319 E(kin)=780.413 temperature=973.288 | | Etotal =924.906 grad(E)=107.028 E(BOND)=334.487 E(ANGL)=373.989 | | E(IMPR)=140.763 E(VDW )=15.673 E(CDIH)=37.197 E(NOE )=22.797 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1713.583 E(kin)=800.250 temperature=998.028 | | Etotal =913.333 grad(E)=104.628 E(BOND)=258.465 E(ANGL)=447.650 | | E(IMPR)=122.584 E(VDW )=15.452 E(CDIH)=41.852 E(NOE )=27.329 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1691.226 E(kin)=793.142 temperature=989.162 | | Etotal =898.085 grad(E)=97.788 E(BOND)=267.285 E(ANGL)=432.185 | | E(IMPR)=132.050 E(VDW )=14.331 E(CDIH)=29.846 E(NOE )=22.388 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1687.849 E(kin)=828.861 temperature=1033.709 | | Etotal =858.988 grad(E)=96.144 E(BOND)=286.190 E(ANGL)=381.587 | | E(IMPR)=118.293 E(VDW )=14.252 E(CDIH)=37.851 E(NOE )=20.815 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1693.830 E(kin)=831.360 temperature=1036.827 | | Etotal =862.470 grad(E)=99.171 E(BOND)=288.083 E(ANGL)=397.262 | | E(IMPR)=111.711 E(VDW )=15.904 E(CDIH)=32.506 E(NOE )=17.004 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1685.846 E(kin)=805.045 temperature=1004.008 | | Etotal =880.801 grad(E)=100.815 E(BOND)=275.116 E(ANGL)=416.112 | | E(IMPR)=121.338 E(VDW )=14.582 E(CDIH)=25.371 E(NOE )=28.282 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1679.040 E(kin)=803.143 temperature=1001.636 | | Etotal =875.896 grad(E)=99.732 E(BOND)=308.548 E(ANGL)=395.304 | | E(IMPR)=108.723 E(VDW )=15.190 E(CDIH)=25.925 E(NOE )=22.206 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1683.907 E(kin)=851.566 temperature=1062.026 | | Etotal =832.342 grad(E)=98.418 E(BOND)=284.594 E(ANGL)=380.602 | | E(IMPR)=113.124 E(VDW )=15.018 E(CDIH)=21.997 E(NOE )=17.005 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1656.056 E(kin)=792.233 temperature=988.029 | | Etotal =863.823 grad(E)=97.069 E(BOND)=307.461 E(ANGL)=391.144 | | E(IMPR)=102.842 E(VDW )=14.716 E(CDIH)=25.680 E(NOE )=21.980 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1684.771 E(kin)=778.125 temperature=970.435 | | Etotal =906.646 grad(E)=97.607 E(BOND)=300.577 E(ANGL)=430.788 | | E(IMPR)=107.925 E(VDW )=14.437 E(CDIH)=27.565 E(NOE )=25.354 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1713.499 E(kin)=771.716 temperature=962.441 | | Etotal =941.783 grad(E)=105.022 E(BOND)=301.607 E(ANGL)=444.209 | | E(IMPR)=119.263 E(VDW )=15.490 E(CDIH)=28.944 E(NOE )=32.271 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1699.815 E(kin)=822.535 temperature=1025.820 | | Etotal =877.280 grad(E)=99.334 E(BOND)=323.984 E(ANGL)=399.542 | | E(IMPR)=86.946 E(VDW )=15.098 E(CDIH)=28.631 E(NOE )=23.080 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1696.561 E(kin)=790.602 temperature=985.995 | | Etotal =905.959 grad(E)=100.536 E(BOND)=297.848 E(ANGL)=422.028 | | E(IMPR)=124.562 E(VDW )=13.962 E(CDIH)=24.138 E(NOE )=23.421 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1692.768 E(kin)=849.102 temperature=1058.953 | | Etotal =843.666 grad(E)=96.063 E(BOND)=278.819 E(ANGL)=395.660 | | E(IMPR)=102.270 E(VDW )=14.203 E(CDIH)=18.867 E(NOE )=33.847 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1703.495 E(kin)=855.770 temperature=1067.269 | | Etotal =847.725 grad(E)=100.344 E(BOND)=282.865 E(ANGL)=377.256 | | E(IMPR)=120.092 E(VDW )=14.890 E(CDIH)=23.474 E(NOE )=29.148 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1703.765 E(kin)=797.936 temperature=995.142 | | Etotal =905.829 grad(E)=103.435 E(BOND)=286.073 E(ANGL)=424.506 | | E(IMPR)=128.733 E(VDW )=15.904 E(CDIH)=25.316 E(NOE )=25.297 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1691.802 E(kin)=814.898 temperature=1016.296 | | Etotal =876.904 grad(E)=97.373 E(BOND)=310.761 E(ANGL)=397.338 | | E(IMPR)=106.955 E(VDW )=16.550 E(CDIH)=28.538 E(NOE )=16.763 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1726.233 E(kin)=870.329 temperature=1085.426 | | Etotal =855.904 grad(E)=98.173 E(BOND)=285.299 E(ANGL)=390.809 | | E(IMPR)=103.940 E(VDW )=18.322 E(CDIH)=29.893 E(NOE )=27.640 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1709.827 E(kin)=835.908 temperature=1042.499 | | Etotal =873.919 grad(E)=99.523 E(BOND)=263.239 E(ANGL)=413.608 | | E(IMPR)=122.779 E(VDW )=19.003 E(CDIH)=28.612 E(NOE )=26.678 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1722.373 E(kin)=802.941 temperature=1001.384 | | Etotal =919.432 grad(E)=99.801 E(BOND)=305.273 E(ANGL)=429.495 | | E(IMPR)=116.573 E(VDW )=20.291 E(CDIH)=31.811 E(NOE )=15.990 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1674.992 E(kin)=773.874 temperature=965.133 | | Etotal =901.118 grad(E)=98.429 E(BOND)=294.231 E(ANGL)=428.669 | | E(IMPR)=112.077 E(VDW )=19.254 E(CDIH)=32.418 E(NOE )=14.468 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1695.731 E(kin)=786.650 temperature=981.067 | | Etotal =909.081 grad(E)=97.805 E(BOND)=309.754 E(ANGL)=433.030 | | E(IMPR)=101.341 E(VDW )=18.955 E(CDIH)=31.240 E(NOE )=14.760 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1674.798 E(kin)=787.651 temperature=982.315 | | Etotal =887.147 grad(E)=96.905 E(BOND)=292.375 E(ANGL)=409.482 | | E(IMPR)=121.203 E(VDW )=18.025 E(CDIH)=31.956 E(NOE )=14.105 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1680.664 E(kin)=838.842 temperature=1046.158 | | Etotal =841.821 grad(E)=92.864 E(BOND)=255.840 E(ANGL)=411.202 | | E(IMPR)=105.547 E(VDW )=17.505 E(CDIH)=35.944 E(NOE )=15.783 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1724.532 E(kin)=774.377 temperature=965.761 | | Etotal =950.154 grad(E)=104.235 E(BOND)=287.307 E(ANGL)=451.155 | | E(IMPR)=117.069 E(VDW )=18.469 E(CDIH)=55.611 E(NOE )=20.542 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1715.485 E(kin)=814.058 temperature=1015.248 | | Etotal =901.427 grad(E)=96.319 E(BOND)=284.198 E(ANGL)=407.762 | | E(IMPR)=121.353 E(VDW )=19.200 E(CDIH)=49.392 E(NOE )=19.521 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1734.918 E(kin)=839.204 temperature=1046.609 | | Etotal =895.713 grad(E)=99.832 E(BOND)=314.678 E(ANGL)=385.324 | | E(IMPR)=111.728 E(VDW )=18.497 E(CDIH)=48.085 E(NOE )=17.400 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1743.444 E(kin)=789.545 temperature=984.677 | | Etotal =953.899 grad(E)=107.256 E(BOND)=342.445 E(ANGL)=401.155 | | E(IMPR)=132.870 E(VDW )=17.425 E(CDIH)=44.221 E(NOE )=15.783 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1716.748 E(kin)=756.202 temperature=943.094 | | Etotal =960.546 grad(E)=101.780 E(BOND)=301.979 E(ANGL)=442.552 | | E(IMPR)=128.495 E(VDW )=17.730 E(CDIH)=47.348 E(NOE )=22.441 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1716.012 E(kin)=859.616 temperature=1072.065 | | Etotal =856.397 grad(E)=97.234 E(BOND)=272.855 E(ANGL)=389.310 | | E(IMPR)=116.221 E(VDW )=16.227 E(CDIH)=38.982 E(NOE )=22.802 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1708.339 E(kin)=792.391 temperature=988.226 | | Etotal =915.949 grad(E)=104.530 E(BOND)=291.429 E(ANGL)=424.623 | | E(IMPR)=123.684 E(VDW )=18.012 E(CDIH)=38.340 E(NOE )=19.860 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1705.846 E(kin)=803.911 temperature=1002.593 | | Etotal =901.936 grad(E)=101.309 E(BOND)=318.897 E(ANGL)=415.496 | | E(IMPR)=91.644 E(VDW )=18.285 E(CDIH)=35.505 E(NOE )=22.110 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1709.928 E(kin)=839.618 temperature=1047.125 | | Etotal =870.310 grad(E)=97.381 E(BOND)=267.851 E(ANGL)=400.059 | | E(IMPR)=111.981 E(VDW )=20.015 E(CDIH)=34.735 E(NOE )=35.669 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1711.713 E(kin)=808.507 temperature=1008.325 | | Etotal =903.206 grad(E)=99.542 E(BOND)=311.317 E(ANGL)=393.188 | | E(IMPR)=120.317 E(VDW )=20.449 E(CDIH)=31.553 E(NOE )=26.381 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1724.422 E(kin)=817.805 temperature=1019.921 | | Etotal =906.617 grad(E)=99.623 E(BOND)=288.010 E(ANGL)=414.471 | | E(IMPR)=125.591 E(VDW )=22.529 E(CDIH)=35.093 E(NOE )=20.923 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1737.652 E(kin)=796.493 temperature=993.341 | | Etotal =941.160 grad(E)=99.888 E(BOND)=277.991 E(ANGL)=453.919 | | E(IMPR)=121.107 E(VDW )=24.736 E(CDIH)=42.827 E(NOE )=20.579 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1729.688 E(kin)=808.204 temperature=1007.947 | | Etotal =921.484 grad(E)=99.285 E(BOND)=311.414 E(ANGL)=406.602 | | E(IMPR)=105.686 E(VDW )=23.524 E(CDIH)=45.352 E(NOE )=28.906 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1726.165 E(kin)=851.887 temperature=1062.426 | | Etotal =874.278 grad(E)=98.713 E(BOND)=281.988 E(ANGL)=387.175 | | E(IMPR)=110.458 E(VDW )=24.233 E(CDIH)=48.411 E(NOE )=22.013 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1743.570 E(kin)=789.647 temperature=984.804 | | Etotal =953.923 grad(E)=101.660 E(BOND)=302.716 E(ANGL)=452.567 | | E(IMPR)=116.838 E(VDW )=24.559 E(CDIH)=37.789 E(NOE )=19.455 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1727.100 E(kin)=783.372 temperature=976.978 | | Etotal =943.728 grad(E)=101.041 E(BOND)=318.717 E(ANGL)=423.962 | | E(IMPR)=114.909 E(VDW )=21.615 E(CDIH)=42.176 E(NOE )=22.348 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1748.862 E(kin)=810.566 temperature=1010.894 | | Etotal =938.296 grad(E)=101.833 E(BOND)=306.487 E(ANGL)=422.746 | | E(IMPR)=127.257 E(VDW )=21.893 E(CDIH)=39.256 E(NOE )=20.657 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1738.036 E(kin)=804.720 temperature=1003.603 | | Etotal =933.316 grad(E)=101.402 E(BOND)=285.375 E(ANGL)=430.460 | | E(IMPR)=117.281 E(VDW )=22.865 E(CDIH)=44.753 E(NOE )=32.581 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1749.001 E(kin)=763.764 temperature=952.524 | | Etotal =985.237 grad(E)=109.666 E(BOND)=319.048 E(ANGL)=474.953 | | E(IMPR)=106.251 E(VDW )=23.320 E(CDIH)=41.243 E(NOE )=20.422 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1722.337 E(kin)=802.916 temperature=1001.352 | | Etotal =919.422 grad(E)=104.836 E(BOND)=313.742 E(ANGL)=416.437 | | E(IMPR)=112.767 E(VDW )=22.479 E(CDIH)=43.018 E(NOE )=10.979 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1698.033 E(kin)=831.341 temperature=1036.802 | | Etotal =866.692 grad(E)=99.623 E(BOND)=284.907 E(ANGL)=378.732 | | E(IMPR)=120.390 E(VDW )=23.304 E(CDIH)=35.296 E(NOE )=24.062 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1719.943 E(kin)=738.271 temperature=920.730 | | Etotal =981.672 grad(E)=108.271 E(BOND)=298.594 E(ANGL)=458.664 | | E(IMPR)=146.163 E(VDW )=23.204 E(CDIH)=36.198 E(NOE )=18.849 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1732.754 E(kin)=795.665 temperature=992.309 | | Etotal =937.089 grad(E)=107.603 E(BOND)=266.393 E(ANGL)=448.684 | | E(IMPR)=133.687 E(VDW )=22.080 E(CDIH)=40.638 E(NOE )=25.607 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1728.542 E(kin)=802.741 temperature=1001.134 | | Etotal =925.801 grad(E)=104.769 E(BOND)=312.000 E(ANGL)=412.687 | | E(IMPR)=111.138 E(VDW )=23.189 E(CDIH)=52.506 E(NOE )=14.281 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1719.091 E(kin)=807.620 temperature=1007.219 | | Etotal =911.471 grad(E)=103.848 E(BOND)=270.275 E(ANGL)=420.982 | | E(IMPR)=145.953 E(VDW )=21.700 E(CDIH)=42.901 E(NOE )=9.660 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1692.953 E(kin)=821.997 temperature=1025.150 | | Etotal =870.956 grad(E)=102.007 E(BOND)=264.138 E(ANGL)=425.622 | | E(IMPR)=104.160 E(VDW )=20.651 E(CDIH)=39.423 E(NOE )=16.960 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1729.734 E(kin)=782.837 temperature=976.311 | | Etotal =946.897 grad(E)=103.992 E(BOND)=283.159 E(ANGL)=446.232 | | E(IMPR)=128.373 E(VDW )=21.286 E(CDIH)=40.391 E(NOE )=27.455 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1733.592 E(kin)=774.111 temperature=965.429 | | Etotal =959.481 grad(E)=105.187 E(BOND)=327.092 E(ANGL)=441.915 | | E(IMPR)=114.673 E(VDW )=20.530 E(CDIH)=42.260 E(NOE )=13.011 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1713.603 E(kin)=788.242 temperature=983.052 | | Etotal =925.361 grad(E)=99.996 E(BOND)=337.775 E(ANGL)=384.717 | | E(IMPR)=123.696 E(VDW )=19.665 E(CDIH)=40.533 E(NOE )=18.975 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1714.110 E(kin)=826.266 temperature=1030.473 | | Etotal =887.844 grad(E)=99.116 E(BOND)=291.300 E(ANGL)=412.398 | | E(IMPR)=113.066 E(VDW )=19.393 E(CDIH)=36.474 E(NOE )=15.212 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1706.812 E(kin)=787.900 temperature=982.625 | | Etotal =918.912 grad(E)=97.203 E(BOND)=291.580 E(ANGL)=423.544 | | E(IMPR)=133.965 E(VDW )=19.692 E(CDIH)=38.931 E(NOE )=11.200 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1749.399 E(kin)=823.426 temperature=1026.931 | | Etotal =925.973 grad(E)=101.248 E(BOND)=328.333 E(ANGL)=417.779 | | E(IMPR)=88.332 E(VDW )=20.161 E(CDIH)=54.893 E(NOE )=16.474 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1731.048 E(kin)=781.290 temperature=974.381 | | Etotal =949.758 grad(E)=104.592 E(BOND)=309.645 E(ANGL)=459.762 | | E(IMPR)=106.292 E(VDW )=19.352 E(CDIH)=42.686 E(NOE )=12.021 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1750.367 E(kin)=802.236 temperature=1000.504 | | Etotal =948.131 grad(E)=108.287 E(BOND)=289.863 E(ANGL)=449.078 | | E(IMPR)=139.455 E(VDW )=17.811 E(CDIH)=39.980 E(NOE )=11.944 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1709.430 E(kin)=820.879 temperature=1023.754 | | Etotal =888.552 grad(E)=100.705 E(BOND)=291.984 E(ANGL)=401.557 | | E(IMPR)=119.432 E(VDW )=16.447 E(CDIH)=35.827 E(NOE )=23.305 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1727.063 E(kin)=800.315 temperature=998.109 | | Etotal =926.747 grad(E)=107.050 E(BOND)=278.923 E(ANGL)=435.768 | | E(IMPR)=145.998 E(VDW )=16.254 E(CDIH)=31.240 E(NOE )=18.564 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1733.839 E(kin)=831.367 temperature=1036.835 | | Etotal =902.472 grad(E)=99.167 E(BOND)=282.218 E(ANGL)=430.945 | | E(IMPR)=106.457 E(VDW )=15.025 E(CDIH)=39.851 E(NOE )=27.975 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1741.542 E(kin)=787.630 temperature=982.289 | | Etotal =953.911 grad(E)=102.180 E(BOND)=305.063 E(ANGL)=425.216 | | E(IMPR)=128.244 E(VDW )=15.853 E(CDIH)=45.381 E(NOE )=34.154 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1751.096 E(kin)=809.985 temperature=1010.169 | | Etotal =941.110 grad(E)=104.985 E(BOND)=267.949 E(ANGL)=442.066 | | E(IMPR)=127.636 E(VDW )=16.600 E(CDIH)=52.840 E(NOE )=34.019 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1747.176 E(kin)=833.831 temperature=1039.908 | | Etotal =913.345 grad(E)=103.480 E(BOND)=317.900 E(ANGL)=383.467 | | E(IMPR)=120.085 E(VDW )=17.225 E(CDIH)=43.292 E(NOE )=31.376 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1718.659 E(kin)=803.999 temperature=1002.704 | | Etotal =914.659 grad(E)=104.184 E(BOND)=305.902 E(ANGL)=396.874 | | E(IMPR)=127.213 E(VDW )=15.964 E(CDIH)=48.511 E(NOE )=20.195 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1715.305 E(kin)=815.883 temperature=1017.525 | | Etotal =899.422 grad(E)=100.013 E(BOND)=279.643 E(ANGL)=407.149 | | E(IMPR)=127.407 E(VDW )=16.040 E(CDIH)=49.654 E(NOE )=19.528 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1736.597 E(kin)=777.212 temperature=969.296 | | Etotal =959.385 grad(E)=102.130 E(BOND)=323.768 E(ANGL)=408.573 | | E(IMPR)=130.287 E(VDW )=18.751 E(CDIH)=53.006 E(NOE )=25.000 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1739.943 E(kin)=762.287 temperature=950.683 | | Etotal =977.655 grad(E)=104.164 E(BOND)=281.545 E(ANGL)=500.559 | | E(IMPR)=117.302 E(VDW )=19.701 E(CDIH)=41.530 E(NOE )=17.019 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1710.756 E(kin)=873.444 temperature=1089.311 | | Etotal =837.313 grad(E)=93.567 E(BOND)=261.979 E(ANGL)=387.196 | | E(IMPR)=112.948 E(VDW )=20.925 E(CDIH)=35.865 E(NOE )=18.400 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1707.647 E(kin)=786.560 temperature=980.954 | | Etotal =921.087 grad(E)=101.707 E(BOND)=313.696 E(ANGL)=437.118 | | E(IMPR)=94.220 E(VDW )=22.930 E(CDIH)=36.577 E(NOE )=16.547 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1719.982 E(kin)=808.650 temperature=1008.504 | | Etotal =911.332 grad(E)=99.236 E(BOND)=268.871 E(ANGL)=419.817 | | E(IMPR)=135.030 E(VDW )=23.771 E(CDIH)=39.733 E(NOE )=24.109 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1724.524 E(kin)=769.518 temperature=959.700 | | Etotal =955.006 grad(E)=103.502 E(BOND)=270.580 E(ANGL)=451.252 | | E(IMPR)=150.380 E(VDW )=25.782 E(CDIH)=48.146 E(NOE )=8.867 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1724.795 E(kin)=801.310 temperature=999.350 | | Etotal =923.485 grad(E)=97.107 E(BOND)=286.103 E(ANGL)=453.426 | | E(IMPR)=93.763 E(VDW )=25.507 E(CDIH)=53.715 E(NOE )=10.972 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1737.549 E(kin)=847.391 temperature=1056.820 | | Etotal =890.157 grad(E)=97.993 E(BOND)=313.696 E(ANGL)=406.033 | | E(IMPR)=85.916 E(VDW )=25.756 E(CDIH)=49.582 E(NOE )=9.173 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1741.829 E(kin)=790.238 temperature=985.541 | | Etotal =951.591 grad(E)=101.114 E(BOND)=306.745 E(ANGL)=470.903 | | E(IMPR)=100.683 E(VDW )=25.761 E(CDIH)=39.206 E(NOE )=8.293 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1736.380 E(kin)=829.570 temperature=1034.593 | | Etotal =906.810 grad(E)=100.543 E(BOND)=291.212 E(ANGL)=439.585 | | E(IMPR)=95.128 E(VDW )=25.877 E(CDIH)=38.884 E(NOE )=16.125 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1713.910 E(kin)=761.683 temperature=949.929 | | Etotal =952.227 grad(E)=104.628 E(BOND)=307.440 E(ANGL)=464.860 | | E(IMPR)=101.905 E(VDW )=26.063 E(CDIH)=35.119 E(NOE )=16.839 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1710.722 E(kin)=773.305 temperature=964.424 | | Etotal =937.416 grad(E)=99.291 E(BOND)=315.722 E(ANGL)=417.077 | | E(IMPR)=109.819 E(VDW )=24.865 E(CDIH)=43.362 E(NOE )=26.572 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1711.636 E(kin)=773.363 temperature=964.496 | | Etotal =938.273 grad(E)=103.807 E(BOND)=327.766 E(ANGL)=430.498 | | E(IMPR)=99.026 E(VDW )=22.650 E(CDIH)=38.855 E(NOE )=19.477 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1729.410 E(kin)=819.397 temperature=1021.906 | | Etotal =910.013 grad(E)=100.919 E(BOND)=278.896 E(ANGL)=425.555 | | E(IMPR)=107.034 E(VDW )=21.206 E(CDIH)=49.531 E(NOE )=27.792 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1724.751 E(kin)=793.468 temperature=989.569 | | Etotal =931.283 grad(E)=98.941 E(BOND)=352.814 E(ANGL)=388.729 | | E(IMPR)=102.629 E(VDW )=18.923 E(CDIH)=59.422 E(NOE )=8.766 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1748.104 E(kin)=801.197 temperature=999.208 | | Etotal =946.907 grad(E)=102.669 E(BOND)=299.591 E(ANGL)=458.520 | | E(IMPR)=91.887 E(VDW )=17.753 E(CDIH)=59.441 E(NOE )=19.716 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1750.742 E(kin)=773.092 temperature=964.157 | | Etotal =977.650 grad(E)=104.763 E(BOND)=320.913 E(ANGL)=445.598 | | E(IMPR)=123.974 E(VDW )=18.475 E(CDIH)=48.634 E(NOE )=20.057 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1712.759 E(kin)=845.241 temperature=1054.138 | | Etotal =867.518 grad(E)=98.905 E(BOND)=282.605 E(ANGL)=397.559 | | E(IMPR)=115.818 E(VDW )=17.931 E(CDIH)=48.933 E(NOE )=4.671 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1703.493 E(kin)=814.025 temperature=1015.207 | | Etotal =889.468 grad(E)=99.783 E(BOND)=303.431 E(ANGL)=420.768 | | E(IMPR)=95.053 E(VDW )=17.431 E(CDIH)=46.400 E(NOE )=6.383 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1711.590 E(kin)=730.026 temperature=910.448 | | Etotal =981.564 grad(E)=106.740 E(BOND)=369.953 E(ANGL)=431.288 | | E(IMPR)=109.114 E(VDW )=18.329 E(CDIH)=37.883 E(NOE )=14.997 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1681.767 E(kin)=795.868 temperature=992.562 | | Etotal =885.899 grad(E)=97.618 E(BOND)=279.378 E(ANGL)=399.399 | | E(IMPR)=126.662 E(VDW )=18.963 E(CDIH)=42.512 E(NOE )=18.985 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1707.955 E(kin)=855.840 temperature=1067.357 | | Etotal =852.115 grad(E)=97.469 E(BOND)=268.522 E(ANGL)=404.115 | | E(IMPR)=101.064 E(VDW )=20.125 E(CDIH)=40.100 E(NOE )=18.189 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1725.920 E(kin)=793.209 temperature=989.247 | | Etotal =932.711 grad(E)=106.079 E(BOND)=338.645 E(ANGL)=409.209 | | E(IMPR)=111.124 E(VDW )=19.077 E(CDIH)=38.081 E(NOE )=16.575 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1729.779 E(kin)=807.259 temperature=1006.769 | | Etotal =922.520 grad(E)=101.712 E(BOND)=310.550 E(ANGL)=406.669 | | E(IMPR)=118.402 E(VDW )=20.273 E(CDIH)=41.695 E(NOE )=24.931 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1721.323 E(kin)=836.715 temperature=1043.504 | | Etotal =884.608 grad(E)=99.490 E(BOND)=267.227 E(ANGL)=423.191 | | E(IMPR)=111.127 E(VDW )=22.398 E(CDIH)=42.544 E(NOE )=18.122 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1724.586 E(kin)=778.035 temperature=970.322 | | Etotal =946.551 grad(E)=103.332 E(BOND)=308.501 E(ANGL)=448.630 | | E(IMPR)=106.856 E(VDW )=21.666 E(CDIH)=50.430 E(NOE )=10.468 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3597.096 E(kin)=828.123 temperature=1032.790 | | Etotal =2768.972 grad(E)=129.469 E(BOND)=284.764 E(ANGL)=416.700 | | E(IMPR)=96.723 E(VDW )=16.211 E(CDIH)=1936.763 E(NOE )=17.811 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1515.372 E(kin)=739.892 temperature=922.752 | | Etotal =775.480 grad(E)=74.267 E(BOND)=179.541 E(ANGL)=362.103 | | E(IMPR)=62.305 E(VDW )=17.169 E(CDIH)=102.381 E(NOE )=51.980 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971318 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1521.470 E(kin)=739.892 temperature=922.752 | | Etotal =781.578 grad(E)=74.269 E(BOND)=179.541 E(ANGL)=362.103 | | E(IMPR)=62.305 E(VDW )=23.268 E(CDIH)=102.381 E(NOE )=51.980 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1468.859 E(kin)=710.820 temperature=886.495 | | Etotal =758.039 grad(E)=75.159 E(BOND)=202.595 E(ANGL)=306.242 | | E(IMPR)=86.605 E(VDW )=20.114 E(CDIH)=36.914 E(NOE )=105.569 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984994 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1476.052 E(kin)=710.820 temperature=886.495 | | Etotal =765.233 grad(E)=75.162 E(BOND)=202.595 E(ANGL)=306.242 | | E(IMPR)=86.605 E(VDW )=27.308 E(CDIH)=36.914 E(NOE )=105.569 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1393.470 E(kin)=681.849 temperature=850.364 | | Etotal =711.622 grad(E)=72.473 E(BOND)=161.250 E(ANGL)=341.247 | | E(IMPR)=84.145 E(VDW )=23.708 E(CDIH)=50.376 E(NOE )=50.895 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00043 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1401.657 E(kin)=681.849 temperature=850.364 | | Etotal =719.808 grad(E)=72.478 E(BOND)=161.250 E(ANGL)=341.247 | | E(IMPR)=84.145 E(VDW )=31.894 E(CDIH)=50.376 E(NOE )=50.895 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1321.981 E(kin)=642.164 temperature=800.871 | | Etotal =679.817 grad(E)=67.758 E(BOND)=183.726 E(ANGL)=293.101 | | E(IMPR)=75.584 E(VDW )=18.802 E(CDIH)=46.199 E(NOE )=62.405 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00109 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1328.038 E(kin)=642.164 temperature=800.871 | | Etotal =685.874 grad(E)=67.762 E(BOND)=183.726 E(ANGL)=293.101 | | E(IMPR)=75.584 E(VDW )=24.859 E(CDIH)=46.199 E(NOE )=62.405 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1264.435 E(kin)=614.379 temperature=766.219 | | Etotal =650.057 grad(E)=72.662 E(BOND)=159.564 E(ANGL)=284.249 | | E(IMPR)=84.046 E(VDW )=24.255 E(CDIH)=27.100 E(NOE )=70.842 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02163 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1272.165 E(kin)=614.379 temperature=766.219 | | Etotal =657.786 grad(E)=72.666 E(BOND)=159.564 E(ANGL)=284.249 | | E(IMPR)=84.046 E(VDW )=31.985 E(CDIH)=27.100 E(NOE )=70.842 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1196.981 E(kin)=558.905 temperature=697.035 | | Etotal =638.076 grad(E)=74.211 E(BOND)=162.741 E(ANGL)=289.809 | | E(IMPR)=73.248 E(VDW )=25.947 E(CDIH)=43.184 E(NOE )=43.146 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995764 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1205.124 E(kin)=558.905 temperature=697.035 | | Etotal =646.219 grad(E)=74.215 E(BOND)=162.741 E(ANGL)=289.809 | | E(IMPR)=73.248 E(VDW )=34.090 E(CDIH)=43.184 E(NOE )=43.146 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1158.453 E(kin)=524.414 temperature=654.020 | | Etotal =634.039 grad(E)=71.429 E(BOND)=186.241 E(ANGL)=228.464 | | E(IMPR)=68.688 E(VDW )=33.810 E(CDIH)=57.325 E(NOE )=59.511 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00618 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1168.766 E(kin)=524.414 temperature=654.020 | | Etotal =644.353 grad(E)=71.439 E(BOND)=186.241 E(ANGL)=228.464 | | E(IMPR)=68.688 E(VDW )=44.123 E(CDIH)=57.325 E(NOE )=59.511 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1060.516 E(kin)=497.022 temperature=619.858 | | Etotal =563.494 grad(E)=65.438 E(BOND)=146.902 E(ANGL)=231.318 | | E(IMPR)=55.526 E(VDW )=46.333 E(CDIH)=35.478 E(NOE )=47.936 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03310 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1075.275 E(kin)=497.022 temperature=619.858 | | Etotal =578.253 grad(E)=65.437 E(BOND)=146.902 E(ANGL)=231.318 | | E(IMPR)=55.526 E(VDW )=61.092 E(CDIH)=35.478 E(NOE )=47.936 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1008.292 E(kin)=442.059 temperature=551.311 | | Etotal =566.234 grad(E)=64.291 E(BOND)=135.282 E(ANGL)=248.425 | | E(IMPR)=63.896 E(VDW )=33.822 E(CDIH)=20.802 E(NOE )=64.007 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00238 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1017.219 E(kin)=442.059 temperature=551.311 | | Etotal =575.160 grad(E)=64.309 E(BOND)=135.282 E(ANGL)=248.425 | | E(IMPR)=63.896 E(VDW )=42.748 E(CDIH)=20.802 E(NOE )=64.007 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=933.262 E(kin)=394.314 temperature=491.766 | | Etotal =538.948 grad(E)=65.356 E(BOND)=136.609 E(ANGL)=233.750 | | E(IMPR)=59.388 E(VDW )=28.122 E(CDIH)=38.548 E(NOE )=42.531 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983533 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=939.854 E(kin)=394.314 temperature=491.766 | | Etotal =545.541 grad(E)=65.380 E(BOND)=136.609 E(ANGL)=233.750 | | E(IMPR)=59.388 E(VDW )=34.714 E(CDIH)=38.548 E(NOE )=42.531 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=826.673 E(kin)=376.609 temperature=469.686 | | Etotal =450.064 grad(E)=59.087 E(BOND)=106.349 E(ANGL)=193.002 | | E(IMPR)=43.634 E(VDW )=34.380 E(CDIH)=23.879 E(NOE )=48.819 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04375 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=834.377 E(kin)=376.609 temperature=469.686 | | Etotal =457.768 grad(E)=59.081 E(BOND)=106.349 E(ANGL)=193.002 | | E(IMPR)=43.634 E(VDW )=42.084 E(CDIH)=23.879 E(NOE )=48.819 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=748.324 E(kin)=317.667 temperature=396.177 | | Etotal =430.657 grad(E)=58.060 E(BOND)=111.248 E(ANGL)=169.212 | | E(IMPR)=41.669 E(VDW )=29.082 E(CDIH)=13.838 E(NOE )=65.608 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990442 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=754.271 E(kin)=317.667 temperature=396.177 | | Etotal =436.603 grad(E)=58.114 E(BOND)=111.248 E(ANGL)=169.212 | | E(IMPR)=41.669 E(VDW )=35.028 E(CDIH)=13.838 E(NOE )=65.608 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=660.527 E(kin)=279.100 temperature=348.078 | | Etotal =381.427 grad(E)=55.400 E(BOND)=94.938 E(ANGL)=148.076 | | E(IMPR)=47.041 E(VDW )=15.287 E(CDIH)=14.134 E(NOE )=61.951 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994508 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=661.258 E(kin)=279.100 temperature=348.078 | | Etotal =382.158 grad(E)=55.393 E(BOND)=94.938 E(ANGL)=148.076 | | E(IMPR)=47.041 E(VDW )=16.018 E(CDIH)=14.134 E(NOE )=61.951 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=599.694 E(kin)=234.641 temperature=292.631 | | Etotal =365.053 grad(E)=54.366 E(BOND)=82.224 E(ANGL)=141.248 | | E(IMPR)=44.523 E(VDW )=20.468 E(CDIH)=20.216 E(NOE )=56.375 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975438 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=601.663 E(kin)=234.641 temperature=292.631 | | Etotal =367.022 grad(E)=54.376 E(BOND)=82.224 E(ANGL)=141.248 | | E(IMPR)=44.523 E(VDW )=22.437 E(CDIH)=20.216 E(NOE )=56.375 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=505.618 E(kin)=208.580 temperature=260.129 | | Etotal =297.038 grad(E)=46.108 E(BOND)=67.830 E(ANGL)=110.121 | | E(IMPR)=26.924 E(VDW )=15.700 E(CDIH)=15.458 E(NOE )=61.006 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04052 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=506.557 E(kin)=208.580 temperature=260.129 | | Etotal =297.977 grad(E)=46.119 E(BOND)=67.830 E(ANGL)=110.121 | | E(IMPR)=26.924 E(VDW )=16.639 E(CDIH)=15.458 E(NOE )=61.006 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=432.346 E(kin)=164.972 temperature=205.744 | | Etotal =267.374 grad(E)=43.341 E(BOND)=55.974 E(ANGL)=95.467 | | E(IMPR)=31.809 E(VDW )=11.332 E(CDIH)=8.161 E(NOE )=64.630 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02872 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.954 E(kin)=164.972 temperature=205.744 | | Etotal =267.981 grad(E)=43.329 E(BOND)=55.974 E(ANGL)=95.467 | | E(IMPR)=31.809 E(VDW )=11.940 E(CDIH)=8.161 E(NOE )=64.630 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.910 E(kin)=119.735 temperature=149.327 | | Etotal =225.175 grad(E)=38.392 E(BOND)=46.453 E(ANGL)=78.177 | | E(IMPR)=17.587 E(VDW )=9.043 E(CDIH)=8.095 E(NOE )=65.821 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995516 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=344.093 E(kin)=119.735 temperature=149.327 | | Etotal =224.358 grad(E)=38.429 E(BOND)=46.453 E(ANGL)=78.177 | | E(IMPR)=17.587 E(VDW )=8.226 E(CDIH)=8.095 E(NOE )=65.821 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.460 E(kin)=80.424 temperature=100.300 | | Etotal =180.036 grad(E)=31.248 E(BOND)=34.448 E(ANGL)=50.395 | | E(IMPR)=15.599 E(VDW )=6.048 E(CDIH)=10.231 E(NOE )=63.315 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00300 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =130.353 grad(E)=2.964 E(BOND)=4.647 E(ANGL)=21.332 | | E(IMPR)=4.680 E(VDW )=29.432 E(CDIH)=10.109 E(NOE )=60.153 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =124.971 grad(E)=1.821 E(BOND)=4.541 E(ANGL)=21.258 | | E(IMPR)=3.724 E(VDW )=25.132 E(CDIH)=10.390 E(NOE )=59.926 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0001 ----------------------- | Etotal =121.959 grad(E)=1.702 E(BOND)=4.520 E(ANGL)=20.740 | | E(IMPR)=3.640 E(VDW )=22.453 E(CDIH)=10.300 E(NOE )=60.306 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =120.199 grad(E)=1.067 E(BOND)=4.433 E(ANGL)=20.937 | | E(IMPR)=3.464 E(VDW )=21.242 E(CDIH)=10.025 E(NOE )=60.097 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =118.453 grad(E)=1.370 E(BOND)=4.230 E(ANGL)=20.121 | | E(IMPR)=3.506 E(VDW )=20.870 E(CDIH)=9.597 E(NOE )=60.129 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =117.177 grad(E)=1.323 E(BOND)=4.034 E(ANGL)=19.989 | | E(IMPR)=3.617 E(VDW )=19.570 E(CDIH)=9.610 E(NOE )=60.357 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =116.474 grad(E)=0.873 E(BOND)=4.023 E(ANGL)=19.755 | | E(IMPR)=3.612 E(VDW )=19.339 E(CDIH)=9.780 E(NOE )=59.965 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.840 grad(E)=0.984 E(BOND)=3.972 E(ANGL)=20.075 | | E(IMPR)=3.565 E(VDW )=18.475 E(CDIH)=10.118 E(NOE )=59.635 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =115.316 grad(E)=0.805 E(BOND)=3.920 E(ANGL)=19.740 | | E(IMPR)=3.676 E(VDW )=18.599 E(CDIH)=10.092 E(NOE )=59.291 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =114.921 grad(E)=0.570 E(BOND)=3.910 E(ANGL)=19.663 | | E(IMPR)=3.649 E(VDW )=18.329 E(CDIH)=10.099 E(NOE )=59.272 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =114.663 grad(E)=0.628 E(BOND)=3.932 E(ANGL)=19.507 | | E(IMPR)=3.720 E(VDW )=18.321 E(CDIH)=10.374 E(NOE )=58.810 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.223 grad(E)=0.872 E(BOND)=4.079 E(ANGL)=19.482 | | E(IMPR)=3.518 E(VDW )=17.712 E(CDIH)=10.676 E(NOE )=58.757 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =113.876 grad(E)=0.582 E(BOND)=4.003 E(ANGL)=19.359 | | E(IMPR)=3.513 E(VDW )=17.653 E(CDIH)=10.618 E(NOE )=58.730 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =113.553 grad(E)=0.710 E(BOND)=3.926 E(ANGL)=19.296 | | E(IMPR)=3.514 E(VDW )=17.487 E(CDIH)=10.684 E(NOE )=58.647 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =113.265 grad(E)=0.552 E(BOND)=4.032 E(ANGL)=19.407 | | E(IMPR)=3.485 E(VDW )=17.422 E(CDIH)=10.520 E(NOE )=58.398 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.017 grad(E)=0.532 E(BOND)=4.005 E(ANGL)=19.221 | | E(IMPR)=3.393 E(VDW )=17.371 E(CDIH)=10.527 E(NOE )=58.499 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =112.852 grad(E)=0.429 E(BOND)=3.926 E(ANGL)=19.156 | | E(IMPR)=3.410 E(VDW )=17.198 E(CDIH)=10.760 E(NOE )=58.400 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.689 grad(E)=0.471 E(BOND)=3.883 E(ANGL)=19.085 | | E(IMPR)=3.412 E(VDW )=17.152 E(CDIH)=10.903 E(NOE )=58.254 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.530 grad(E)=0.393 E(BOND)=3.864 E(ANGL)=18.947 | | E(IMPR)=3.392 E(VDW )=17.058 E(CDIH)=10.794 E(NOE )=58.475 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.401 grad(E)=0.338 E(BOND)=3.923 E(ANGL)=19.019 | | E(IMPR)=3.360 E(VDW )=17.060 E(CDIH)=10.742 E(NOE )=58.297 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.262 grad(E)=0.437 E(BOND)=3.941 E(ANGL)=18.954 | | E(IMPR)=3.440 E(VDW )=16.920 E(CDIH)=10.974 E(NOE )=58.033 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =112.073 grad(E)=0.606 E(BOND)=3.996 E(ANGL)=19.324 | | E(IMPR)=3.335 E(VDW )=16.689 E(CDIH)=11.077 E(NOE )=57.652 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.871 grad(E)=0.470 E(BOND)=3.892 E(ANGL)=19.286 | | E(IMPR)=3.269 E(VDW )=16.699 E(CDIH)=10.984 E(NOE )=57.740 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.719 grad(E)=0.381 E(BOND)=3.803 E(ANGL)=19.094 | | E(IMPR)=3.291 E(VDW )=16.745 E(CDIH)=10.927 E(NOE )=57.859 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =111.582 grad(E)=0.346 E(BOND)=3.770 E(ANGL)=19.084 | | E(IMPR)=3.340 E(VDW )=16.814 E(CDIH)=10.976 E(NOE )=57.598 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =111.491 grad(E)=0.273 E(BOND)=3.841 E(ANGL)=19.014 | | E(IMPR)=3.331 E(VDW )=16.834 E(CDIH)=11.152 E(NOE )=57.320 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =111.412 grad(E)=0.336 E(BOND)=3.802 E(ANGL)=19.152 | | E(IMPR)=3.368 E(VDW )=16.732 E(CDIH)=11.404 E(NOE )=56.953 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =111.298 grad(E)=0.363 E(BOND)=3.843 E(ANGL)=19.141 | | E(IMPR)=3.379 E(VDW )=16.764 E(CDIH)=11.477 E(NOE )=56.695 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =111.221 grad(E)=0.335 E(BOND)=3.855 E(ANGL)=19.137 | | E(IMPR)=3.346 E(VDW )=16.692 E(CDIH)=11.567 E(NOE )=56.624 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =111.134 grad(E)=0.254 E(BOND)=3.853 E(ANGL)=19.100 | | E(IMPR)=3.338 E(VDW )=16.826 E(CDIH)=11.633 E(NOE )=56.383 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =111.030 grad(E)=0.352 E(BOND)=3.872 E(ANGL)=19.120 | | E(IMPR)=3.327 E(VDW )=16.904 E(CDIH)=11.674 E(NOE )=56.133 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.889 grad(E)=0.373 E(BOND)=3.862 E(ANGL)=19.106 | | E(IMPR)=3.317 E(VDW )=16.939 E(CDIH)=11.867 E(NOE )=55.798 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =110.736 grad(E)=0.370 E(BOND)=3.818 E(ANGL)=19.053 | | E(IMPR)=3.361 E(VDW )=16.955 E(CDIH)=12.110 E(NOE )=55.439 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.605 grad(E)=0.389 E(BOND)=3.785 E(ANGL)=18.999 | | E(IMPR)=3.325 E(VDW )=16.980 E(CDIH)=11.979 E(NOE )=55.537 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.533 grad(E)=0.276 E(BOND)=3.741 E(ANGL)=18.901 | | E(IMPR)=3.340 E(VDW )=17.131 E(CDIH)=11.952 E(NOE )=55.467 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.469 grad(E)=0.329 E(BOND)=3.784 E(ANGL)=18.908 | | E(IMPR)=3.372 E(VDW )=17.258 E(CDIH)=12.090 E(NOE )=55.057 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =110.417 grad(E)=0.261 E(BOND)=3.780 E(ANGL)=18.942 | | E(IMPR)=3.378 E(VDW )=17.250 E(CDIH)=12.162 E(NOE )=54.905 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =110.337 grad(E)=0.242 E(BOND)=3.827 E(ANGL)=19.094 | | E(IMPR)=3.371 E(VDW )=17.064 E(CDIH)=12.263 E(NOE )=54.719 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =110.261 grad(E)=0.265 E(BOND)=3.853 E(ANGL)=19.096 | | E(IMPR)=3.393 E(VDW )=17.057 E(CDIH)=12.372 E(NOE )=54.490 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.209 grad(E)=0.208 E(BOND)=3.812 E(ANGL)=19.157 | | E(IMPR)=3.402 E(VDW )=17.105 E(CDIH)=12.390 E(NOE )=54.342 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.023 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.023 E(NOE)= 38.633 NOEPRI: RMS diff. = 0.080, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.080, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.800950E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 5 ILE C 6 PRO N 6 PRO CA 6 PRO C Dihedral= -82.867 Energy= 0.009 C= 1.000 Equil= -67.584 Delta= 5.283 Range= 10.000 Exponent= 2 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.172 Energy= 0.011 C= 1.000 Equil= -70.065 Delta= -5.893 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.710 Energy= 0.037 C= 1.000 Equil= -31.762 Delta= -11.052 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 2.911 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.91101 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.374362E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.504 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.503574 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.395 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.395235 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_60.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_60.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 61.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 736716729. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.23820 -0.27429 0.03921 ang. mom. [amu A/ps] : 20801.54268 -22763.91472 -37006.10975 kin. ener. [Kcal/mol] : 4.29195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1616.787 E(kin)=837.258 temperature=1044.182 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2000.078 E(kin)=846.771 temperature=1056.045 | | Etotal =1153.308 grad(E)=61.059 E(BOND)=246.880 E(ANGL)=378.060 | | E(IMPR)=89.517 E(VDW )=12.418 E(CDIH)=148.543 E(NOE )=277.890 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1835.736 E(kin)=841.750 temperature=1049.784 | | Etotal =993.986 grad(E)=58.233 E(BOND)=204.418 E(ANGL)=346.690 | | E(IMPR)=75.575 E(VDW )=13.669 E(CDIH)=106.731 E(NOE )=246.902 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1761.952 E(kin)=796.546 temperature=993.408 | | Etotal =965.406 grad(E)=56.706 E(BOND)=212.161 E(ANGL)=338.789 | | E(IMPR)=115.643 E(VDW )=16.317 E(CDIH)=91.216 E(NOE )=191.281 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1771.847 E(kin)=822.947 temperature=1026.334 | | Etotal =948.900 grad(E)=55.570 E(BOND)=205.295 E(ANGL)=362.879 | | E(IMPR)=77.476 E(VDW )=16.797 E(CDIH)=96.891 E(NOE )=189.562 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1741.892 E(kin)=835.192 temperature=1041.606 | | Etotal =906.699 grad(E)=54.802 E(BOND)=216.723 E(ANGL)=317.152 | | E(IMPR)=91.799 E(VDW )=17.369 E(CDIH)=100.434 E(NOE )=163.223 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1665.753 E(kin)=829.599 temperature=1034.630 | | Etotal =836.154 grad(E)=53.901 E(BOND)=190.560 E(ANGL)=309.633 | | E(IMPR)=71.241 E(VDW )=18.228 E(CDIH)=102.516 E(NOE )=143.976 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1640.486 E(kin)=791.705 temperature=987.371 | | Etotal =848.780 grad(E)=52.562 E(BOND)=177.293 E(ANGL)=366.165 | | E(IMPR)=81.017 E(VDW )=16.773 E(CDIH)=93.551 E(NOE )=113.981 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1660.317 E(kin)=803.713 temperature=1002.346 | | Etotal =856.604 grad(E)=54.916 E(BOND)=202.418 E(ANGL)=369.824 | | E(IMPR)=91.480 E(VDW )=17.128 E(CDIH)=85.089 E(NOE )=90.666 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1619.895 E(kin)=769.100 temperature=959.179 | | Etotal =850.796 grad(E)=54.939 E(BOND)=229.189 E(ANGL)=330.818 | | E(IMPR)=83.905 E(VDW )=17.881 E(CDIH)=90.149 E(NOE )=98.853 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1588.761 E(kin)=813.468 temperature=1014.512 | | Etotal =775.293 grad(E)=51.654 E(BOND)=171.070 E(ANGL)=342.638 | | E(IMPR)=93.295 E(VDW )=19.684 E(CDIH)=104.987 E(NOE )=43.619 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1609.347 E(kin)=805.747 temperature=1004.883 | | Etotal =803.600 grad(E)=54.464 E(BOND)=178.633 E(ANGL)=335.955 | | E(IMPR)=84.444 E(VDW )=21.022 E(CDIH)=140.164 E(NOE )=43.383 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1608.073 E(kin)=801.529 temperature=999.622 | | Etotal =806.544 grad(E)=55.495 E(BOND)=202.593 E(ANGL)=363.507 | | E(IMPR)=71.913 E(VDW )=21.994 E(CDIH)=112.324 E(NOE )=34.214 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1608.233 E(kin)=815.687 temperature=1017.279 | | Etotal =792.546 grad(E)=56.520 E(BOND)=199.856 E(ANGL)=355.488 | | E(IMPR)=63.317 E(VDW )=25.378 E(CDIH)=119.824 E(NOE )=28.683 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1545.257 E(kin)=779.039 temperature=971.574 | | Etotal =766.218 grad(E)=54.401 E(BOND)=174.905 E(ANGL)=370.705 | | E(IMPR)=66.834 E(VDW )=25.735 E(CDIH)=100.408 E(NOE )=27.630 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1536.529 E(kin)=800.830 temperature=998.751 | | Etotal =735.698 grad(E)=56.212 E(BOND)=213.003 E(ANGL)=315.142 | | E(IMPR)=86.289 E(VDW )=21.075 E(CDIH)=78.683 E(NOE )=21.508 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1464.792 E(kin)=760.720 temperature=948.728 | | Etotal =704.072 grad(E)=54.894 E(BOND)=183.223 E(ANGL)=325.127 | | E(IMPR)=65.080 E(VDW )=19.696 E(CDIH)=70.789 E(NOE )=40.157 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1488.424 E(kin)=793.316 temperature=989.379 | | Etotal =695.109 grad(E)=53.535 E(BOND)=203.313 E(ANGL)=286.210 | | E(IMPR)=81.934 E(VDW )=20.818 E(CDIH)=70.689 E(NOE )=32.145 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1531.108 E(kin)=812.943 temperature=1013.858 | | Etotal =718.164 grad(E)=53.759 E(BOND)=185.021 E(ANGL)=335.008 | | E(IMPR)=80.398 E(VDW )=22.113 E(CDIH)=72.942 E(NOE )=22.683 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1529.254 E(kin)=845.326 temperature=1054.243 | | Etotal =683.928 grad(E)=52.397 E(BOND)=175.981 E(ANGL)=301.044 | | E(IMPR)=91.883 E(VDW )=20.904 E(CDIH)=72.308 E(NOE )=21.808 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1533.055 E(kin)=773.205 temperature=964.299 | | Etotal =759.850 grad(E)=56.610 E(BOND)=223.111 E(ANGL)=305.136 | | E(IMPR)=89.839 E(VDW )=18.239 E(CDIH)=60.772 E(NOE )=62.753 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1529.060 E(kin)=780.716 temperature=973.666 | | Etotal =748.344 grad(E)=55.123 E(BOND)=189.041 E(ANGL)=331.864 | | E(IMPR)=87.307 E(VDW )=17.773 E(CDIH)=62.820 E(NOE )=59.539 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1557.093 E(kin)=755.004 temperature=941.600 | | Etotal =802.089 grad(E)=57.496 E(BOND)=168.194 E(ANGL)=374.496 | | E(IMPR)=93.133 E(VDW )=24.183 E(CDIH)=73.026 E(NOE )=69.056 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1595.253 E(kin)=820.616 temperature=1023.427 | | Etotal =774.636 grad(E)=54.814 E(BOND)=199.832 E(ANGL)=303.447 | | E(IMPR)=108.454 E(VDW )=29.209 E(CDIH)=78.386 E(NOE )=55.307 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1604.915 E(kin)=800.658 temperature=998.537 | | Etotal =804.257 grad(E)=56.798 E(BOND)=204.594 E(ANGL)=353.629 | | E(IMPR)=95.915 E(VDW )=34.025 E(CDIH)=66.117 E(NOE )=49.977 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1536.974 E(kin)=826.313 temperature=1030.532 | | Etotal =710.661 grad(E)=55.895 E(BOND)=187.981 E(ANGL)=289.246 | | E(IMPR)=81.591 E(VDW )=34.872 E(CDIH)=68.009 E(NOE )=48.962 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1539.188 E(kin)=782.150 temperature=975.455 | | Etotal =757.037 grad(E)=56.296 E(BOND)=200.814 E(ANGL)=334.715 | | E(IMPR)=65.456 E(VDW )=37.608 E(CDIH)=63.159 E(NOE )=55.286 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1584.006 E(kin)=778.363 temperature=970.732 | | Etotal =805.643 grad(E)=58.027 E(BOND)=221.588 E(ANGL)=342.594 | | E(IMPR)=96.049 E(VDW )=41.369 E(CDIH)=59.536 E(NOE )=44.506 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1610.285 E(kin)=798.553 temperature=995.911 | | Etotal =811.732 grad(E)=57.095 E(BOND)=211.470 E(ANGL)=355.783 | | E(IMPR)=88.615 E(VDW )=45.918 E(CDIH)=62.509 E(NOE )=47.437 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1565.983 E(kin)=774.133 temperature=965.456 | | Etotal =791.850 grad(E)=56.093 E(BOND)=209.250 E(ANGL)=337.408 | | E(IMPR)=90.749 E(VDW )=46.148 E(CDIH)=73.512 E(NOE )=34.783 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1571.346 E(kin)=852.868 temperature=1063.650 | | Etotal =718.478 grad(E)=55.002 E(BOND)=176.899 E(ANGL)=305.150 | | E(IMPR)=81.856 E(VDW )=44.821 E(CDIH)=66.303 E(NOE )=43.449 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1544.067 E(kin)=791.042 temperature=986.543 | | Etotal =753.026 grad(E)=55.951 E(BOND)=216.744 E(ANGL)=326.253 | | E(IMPR)=69.738 E(VDW )=42.955 E(CDIH)=61.053 E(NOE )=36.282 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1594.809 E(kin)=810.003 temperature=1010.191 | | Etotal =784.806 grad(E)=58.171 E(BOND)=208.749 E(ANGL)=299.768 | | E(IMPR)=110.962 E(VDW )=41.159 E(CDIH)=72.466 E(NOE )=51.702 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1593.020 E(kin)=787.872 temperature=982.590 | | Etotal =805.148 grad(E)=57.024 E(BOND)=218.103 E(ANGL)=356.152 | | E(IMPR)=83.312 E(VDW )=45.598 E(CDIH)=63.136 E(NOE )=38.847 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1571.213 E(kin)=814.060 temperature=1015.251 | | Etotal =757.152 grad(E)=53.880 E(BOND)=160.676 E(ANGL)=342.680 | | E(IMPR)=99.384 E(VDW )=46.238 E(CDIH)=68.793 E(NOE )=39.381 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1567.083 E(kin)=776.626 temperature=968.565 | | Etotal =790.457 grad(E)=55.064 E(BOND)=202.827 E(ANGL)=341.544 | | E(IMPR)=95.475 E(VDW )=48.368 E(CDIH)=67.665 E(NOE )=34.577 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1586.447 E(kin)=840.813 temperature=1048.616 | | Etotal =745.633 grad(E)=54.356 E(BOND)=191.537 E(ANGL)=350.251 | | E(IMPR)=67.028 E(VDW )=45.989 E(CDIH)=64.431 E(NOE )=26.397 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1535.765 E(kin)=793.043 temperature=989.039 | | Etotal =742.722 grad(E)=57.758 E(BOND)=232.181 E(ANGL)=295.824 | | E(IMPR)=88.258 E(VDW )=46.487 E(CDIH)=54.261 E(NOE )=25.712 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1556.537 E(kin)=778.767 temperature=971.235 | | Etotal =777.770 grad(E)=57.744 E(BOND)=212.764 E(ANGL)=338.443 | | E(IMPR)=89.125 E(VDW )=46.191 E(CDIH)=68.930 E(NOE )=22.316 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1572.422 E(kin)=770.810 temperature=961.311 | | Etotal =801.612 grad(E)=56.359 E(BOND)=185.597 E(ANGL)=410.374 | | E(IMPR)=73.221 E(VDW )=49.294 E(CDIH)=58.262 E(NOE )=24.862 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1603.769 E(kin)=783.009 temperature=976.526 | | Etotal =820.759 grad(E)=58.460 E(BOND)=229.759 E(ANGL)=379.310 | | E(IMPR)=90.619 E(VDW )=46.745 E(CDIH)=47.179 E(NOE )=27.148 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1614.036 E(kin)=795.245 temperature=991.786 | | Etotal =818.791 grad(E)=58.458 E(BOND)=219.759 E(ANGL)=387.223 | | E(IMPR)=97.823 E(VDW )=45.782 E(CDIH)=48.938 E(NOE )=19.266 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1611.325 E(kin)=808.263 temperature=1008.021 | | Etotal =803.062 grad(E)=57.136 E(BOND)=212.829 E(ANGL)=379.049 | | E(IMPR)=96.940 E(VDW )=45.833 E(CDIH)=46.880 E(NOE )=21.530 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1596.064 E(kin)=793.466 temperature=989.567 | | Etotal =802.598 grad(E)=59.310 E(BOND)=221.635 E(ANGL)=370.251 | | E(IMPR)=87.687 E(VDW )=47.840 E(CDIH)=42.613 E(NOE )=32.571 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1600.860 E(kin)=805.921 temperature=1005.100 | | Etotal =794.939 grad(E)=55.983 E(BOND)=231.566 E(ANGL)=367.185 | | E(IMPR)=74.140 E(VDW )=47.534 E(CDIH)=40.027 E(NOE )=34.487 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1603.657 E(kin)=759.110 temperature=946.721 | | Etotal =844.546 grad(E)=60.689 E(BOND)=229.738 E(ANGL)=387.890 | | E(IMPR)=89.952 E(VDW )=45.056 E(CDIH)=43.640 E(NOE )=48.271 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1573.687 E(kin)=836.520 temperature=1043.261 | | Etotal =737.167 grad(E)=57.425 E(BOND)=205.375 E(ANGL)=338.122 | | E(IMPR)=83.542 E(VDW )=46.590 E(CDIH)=36.475 E(NOE )=27.063 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1603.964 E(kin)=755.611 temperature=942.356 | | Etotal =848.353 grad(E)=62.223 E(BOND)=242.829 E(ANGL)=391.906 | | E(IMPR)=91.223 E(VDW )=46.239 E(CDIH)=43.243 E(NOE )=32.912 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1556.046 E(kin)=836.731 temperature=1043.525 | | Etotal =719.314 grad(E)=56.027 E(BOND)=212.857 E(ANGL)=319.984 | | E(IMPR)=72.095 E(VDW )=44.654 E(CDIH)=38.681 E(NOE )=31.043 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1578.117 E(kin)=798.302 temperature=995.598 | | Etotal =779.816 grad(E)=55.672 E(BOND)=218.958 E(ANGL)=375.801 | | E(IMPR)=65.059 E(VDW )=41.141 E(CDIH)=40.606 E(NOE )=38.250 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1561.482 E(kin)=794.462 temperature=990.808 | | Etotal =767.020 grad(E)=54.602 E(BOND)=214.083 E(ANGL)=358.244 | | E(IMPR)=89.536 E(VDW )=44.993 E(CDIH)=30.989 E(NOE )=29.176 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1519.803 E(kin)=796.620 temperature=993.500 | | Etotal =723.184 grad(E)=56.273 E(BOND)=207.807 E(ANGL)=334.021 | | E(IMPR)=67.474 E(VDW )=42.305 E(CDIH)=43.747 E(NOE )=27.830 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1563.964 E(kin)=791.451 temperature=987.053 | | Etotal =772.514 grad(E)=59.352 E(BOND)=238.914 E(ANGL)=321.792 | | E(IMPR)=91.544 E(VDW )=41.083 E(CDIH)=47.502 E(NOE )=31.679 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1587.786 E(kin)=792.891 temperature=988.849 | | Etotal =794.895 grad(E)=60.412 E(BOND)=233.785 E(ANGL)=348.743 | | E(IMPR)=108.243 E(VDW )=35.399 E(CDIH)=37.583 E(NOE )=31.142 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1538.412 E(kin)=784.372 temperature=978.226 | | Etotal =754.040 grad(E)=55.573 E(BOND)=210.153 E(ANGL)=340.297 | | E(IMPR)=80.930 E(VDW )=31.567 E(CDIH)=41.967 E(NOE )=49.127 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1565.801 E(kin)=827.078 temperature=1031.487 | | Etotal =738.723 grad(E)=59.263 E(BOND)=231.687 E(ANGL)=310.316 | | E(IMPR)=80.106 E(VDW )=30.479 E(CDIH)=46.748 E(NOE )=39.387 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1523.934 E(kin)=775.070 temperature=966.624 | | Etotal =748.864 grad(E)=57.062 E(BOND)=204.949 E(ANGL)=362.219 | | E(IMPR)=82.331 E(VDW )=32.592 E(CDIH)=42.902 E(NOE )=23.871 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1564.443 E(kin)=837.312 temperature=1044.249 | | Etotal =727.131 grad(E)=57.560 E(BOND)=212.353 E(ANGL)=336.290 | | E(IMPR)=71.108 E(VDW )=31.508 E(CDIH)=41.195 E(NOE )=34.677 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1579.836 E(kin)=763.266 temperature=951.903 | | Etotal =816.570 grad(E)=62.419 E(BOND)=236.775 E(ANGL)=394.584 | | E(IMPR)=83.022 E(VDW )=31.398 E(CDIH)=39.240 E(NOE )=31.551 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1588.027 E(kin)=778.433 temperature=970.819 | | Etotal =809.593 grad(E)=59.975 E(BOND)=231.030 E(ANGL)=373.044 | | E(IMPR)=79.938 E(VDW )=30.944 E(CDIH)=45.949 E(NOE )=48.688 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1558.092 E(kin)=813.620 temperature=1014.702 | | Etotal =744.472 grad(E)=57.584 E(BOND)=202.886 E(ANGL)=360.065 | | E(IMPR)=78.391 E(VDW )=31.577 E(CDIH)=28.932 E(NOE )=42.621 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1554.372 E(kin)=787.122 temperature=981.655 | | Etotal =767.250 grad(E)=59.525 E(BOND)=230.106 E(ANGL)=355.926 | | E(IMPR)=83.947 E(VDW )=30.537 E(CDIH)=32.573 E(NOE )=34.160 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1515.756 E(kin)=791.423 temperature=987.019 | | Etotal =724.332 grad(E)=57.105 E(BOND)=199.579 E(ANGL)=376.308 | | E(IMPR)=60.946 E(VDW )=32.186 E(CDIH)=29.341 E(NOE )=25.972 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1527.133 E(kin)=791.043 temperature=986.545 | | Etotal =736.090 grad(E)=60.523 E(BOND)=225.575 E(ANGL)=347.571 | | E(IMPR)=67.503 E(VDW )=33.369 E(CDIH)=27.161 E(NOE )=34.910 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1527.518 E(kin)=792.552 temperature=988.427 | | Etotal =734.965 grad(E)=58.669 E(BOND)=235.532 E(ANGL)=347.844 | | E(IMPR)=62.331 E(VDW )=32.861 E(CDIH)=27.770 E(NOE )=28.627 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1510.159 E(kin)=789.921 temperature=985.146 | | Etotal =720.237 grad(E)=57.767 E(BOND)=216.285 E(ANGL)=352.681 | | E(IMPR)=66.487 E(VDW )=30.635 E(CDIH)=36.533 E(NOE )=17.617 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1558.517 E(kin)=798.433 temperature=995.762 | | Etotal =760.084 grad(E)=62.538 E(BOND)=236.408 E(ANGL)=354.452 | | E(IMPR)=65.205 E(VDW )=27.557 E(CDIH)=51.475 E(NOE )=24.987 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1525.394 E(kin)=817.317 temperature=1019.312 | | Etotal =708.077 grad(E)=55.848 E(BOND)=201.175 E(ANGL)=327.084 | | E(IMPR)=90.822 E(VDW )=27.724 E(CDIH)=31.119 E(NOE )=30.153 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1567.353 E(kin)=784.253 temperature=978.077 | | Etotal =783.100 grad(E)=62.021 E(BOND)=246.443 E(ANGL)=356.930 | | E(IMPR)=70.699 E(VDW )=26.079 E(CDIH)=31.048 E(NOE )=51.900 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1566.442 E(kin)=806.671 temperature=1006.035 | | Etotal =759.771 grad(E)=59.320 E(BOND)=211.962 E(ANGL)=338.993 | | E(IMPR)=103.796 E(VDW )=28.030 E(CDIH)=38.394 E(NOE )=38.597 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1584.291 E(kin)=748.854 temperature=933.930 | | Etotal =835.437 grad(E)=61.382 E(BOND)=242.572 E(ANGL)=381.921 | | E(IMPR)=93.787 E(VDW )=30.198 E(CDIH)=51.772 E(NOE )=35.187 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1636.160 E(kin)=802.937 temperature=1001.378 | | Etotal =833.224 grad(E)=61.801 E(BOND)=241.392 E(ANGL)=374.616 | | E(IMPR)=105.750 E(VDW )=30.046 E(CDIH)=55.576 E(NOE )=25.843 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1639.804 E(kin)=818.648 temperature=1020.973 | | Etotal =821.155 grad(E)=61.941 E(BOND)=233.340 E(ANGL)=392.107 | | E(IMPR)=85.222 E(VDW )=28.425 E(CDIH)=60.419 E(NOE )=21.642 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1600.846 E(kin)=788.745 temperature=983.679 | | Etotal =812.102 grad(E)=61.418 E(BOND)=226.111 E(ANGL)=382.531 | | E(IMPR)=88.285 E(VDW )=28.144 E(CDIH)=55.955 E(NOE )=31.076 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1590.041 E(kin)=796.241 temperature=993.028 | | Etotal =793.800 grad(E)=61.870 E(BOND)=237.014 E(ANGL)=363.578 | | E(IMPR)=80.673 E(VDW )=27.734 E(CDIH)=64.022 E(NOE )=20.778 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1624.317 E(kin)=792.176 temperature=987.958 | | Etotal =832.141 grad(E)=59.093 E(BOND)=228.312 E(ANGL)=390.145 | | E(IMPR)=91.590 E(VDW )=26.649 E(CDIH)=71.126 E(NOE )=24.319 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1645.177 E(kin)=824.946 temperature=1028.826 | | Etotal =820.232 grad(E)=59.323 E(BOND)=232.432 E(ANGL)=374.446 | | E(IMPR)=84.403 E(VDW )=25.577 E(CDIH)=68.425 E(NOE )=34.950 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1612.278 E(kin)=801.733 temperature=999.878 | | Etotal =810.544 grad(E)=61.840 E(BOND)=249.559 E(ANGL)=353.317 | | E(IMPR)=63.725 E(VDW )=26.691 E(CDIH)=81.755 E(NOE )=35.497 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1627.246 E(kin)=791.325 temperature=986.896 | | Etotal =835.921 grad(E)=63.102 E(BOND)=245.621 E(ANGL)=381.051 | | E(IMPR)=85.059 E(VDW )=25.540 E(CDIH)=69.446 E(NOE )=29.203 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1639.195 E(kin)=834.249 temperature=1040.429 | | Etotal =804.947 grad(E)=63.732 E(BOND)=238.058 E(ANGL)=391.084 | | E(IMPR)=65.386 E(VDW )=25.292 E(CDIH)=61.398 E(NOE )=23.728 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1608.573 E(kin)=784.865 temperature=978.840 | | Etotal =823.708 grad(E)=63.439 E(BOND)=264.641 E(ANGL)=381.743 | | E(IMPR)=65.585 E(VDW )=25.057 E(CDIH)=53.830 E(NOE )=32.852 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1614.271 E(kin)=776.620 temperature=968.558 | | Etotal =837.650 grad(E)=63.615 E(BOND)=222.054 E(ANGL)=414.644 | | E(IMPR)=81.847 E(VDW )=22.555 E(CDIH)=59.095 E(NOE )=37.456 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1640.753 E(kin)=823.750 temperature=1027.336 | | Etotal =817.002 grad(E)=63.507 E(BOND)=244.499 E(ANGL)=359.888 | | E(IMPR)=99.933 E(VDW )=22.591 E(CDIH)=54.471 E(NOE )=35.621 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1620.891 E(kin)=776.494 temperature=968.401 | | Etotal =844.397 grad(E)=63.721 E(BOND)=262.266 E(ANGL)=400.522 | | E(IMPR)=74.747 E(VDW )=24.140 E(CDIH)=44.593 E(NOE )=38.128 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1593.036 E(kin)=769.220 temperature=959.328 | | Etotal =823.816 grad(E)=61.840 E(BOND)=253.358 E(ANGL)=383.283 | | E(IMPR)=78.402 E(VDW )=24.944 E(CDIH)=52.659 E(NOE )=31.171 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1613.093 E(kin)=774.871 temperature=966.376 | | Etotal =838.223 grad(E)=61.544 E(BOND)=241.212 E(ANGL)=391.616 | | E(IMPR)=85.634 E(VDW )=26.022 E(CDIH)=57.442 E(NOE )=36.297 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1587.997 E(kin)=775.728 temperature=967.446 | | Etotal =812.268 grad(E)=61.471 E(BOND)=245.505 E(ANGL)=395.662 | | E(IMPR)=72.474 E(VDW )=28.911 E(CDIH)=38.755 E(NOE )=30.961 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1622.060 E(kin)=824.396 temperature=1028.141 | | Etotal =797.665 grad(E)=60.184 E(BOND)=213.899 E(ANGL)=398.179 | | E(IMPR)=75.250 E(VDW )=26.359 E(CDIH)=36.963 E(NOE )=47.016 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1580.238 E(kin)=769.197 temperature=959.300 | | Etotal =811.041 grad(E)=62.611 E(BOND)=249.978 E(ANGL)=384.551 | | E(IMPR)=83.722 E(VDW )=26.804 E(CDIH)=33.217 E(NOE )=32.769 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1577.547 E(kin)=792.427 temperature=988.271 | | Etotal =785.120 grad(E)=61.013 E(BOND)=240.457 E(ANGL)=382.597 | | E(IMPR)=88.997 E(VDW )=27.056 E(CDIH)=26.968 E(NOE )=19.046 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1567.350 E(kin)=798.537 temperature=995.892 | | Etotal =768.813 grad(E)=60.061 E(BOND)=237.326 E(ANGL)=372.705 | | E(IMPR)=80.032 E(VDW )=26.987 E(CDIH)=26.272 E(NOE )=25.491 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1550.706 E(kin)=822.445 temperature=1025.708 | | Etotal =728.261 grad(E)=58.902 E(BOND)=234.029 E(ANGL)=343.193 | | E(IMPR)=68.974 E(VDW )=27.991 E(CDIH)=32.220 E(NOE )=21.854 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1577.311 E(kin)=824.102 temperature=1027.774 | | Etotal =753.209 grad(E)=58.997 E(BOND)=205.200 E(ANGL)=373.810 | | E(IMPR)=82.372 E(VDW )=26.288 E(CDIH)=35.251 E(NOE )=30.287 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1573.921 E(kin)=787.754 temperature=982.443 | | Etotal =786.167 grad(E)=62.960 E(BOND)=224.760 E(ANGL)=399.152 | | E(IMPR)=69.708 E(VDW )=24.612 E(CDIH)=35.328 E(NOE )=32.608 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1567.350 E(kin)=789.366 temperature=984.454 | | Etotal =777.983 grad(E)=61.083 E(BOND)=243.916 E(ANGL)=362.927 | | E(IMPR)=82.042 E(VDW )=20.973 E(CDIH)=35.655 E(NOE )=32.470 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1566.302 E(kin)=815.246 temperature=1016.730 | | Etotal =751.056 grad(E)=58.827 E(BOND)=197.932 E(ANGL)=397.473 | | E(IMPR)=75.455 E(VDW )=16.149 E(CDIH)=36.799 E(NOE )=27.247 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1575.020 E(kin)=816.751 temperature=1018.606 | | Etotal =758.269 grad(E)=62.103 E(BOND)=250.765 E(ANGL)=338.333 | | E(IMPR)=70.899 E(VDW )=16.059 E(CDIH)=44.940 E(NOE )=37.273 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1567.271 E(kin)=788.480 temperature=983.349 | | Etotal =778.791 grad(E)=62.182 E(BOND)=215.652 E(ANGL)=392.960 | | E(IMPR)=86.042 E(VDW )=17.831 E(CDIH)=45.070 E(NOE )=21.236 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1539.187 E(kin)=814.537 temperature=1015.845 | | Etotal =724.650 grad(E)=60.553 E(BOND)=254.946 E(ANGL)=314.384 | | E(IMPR)=68.504 E(VDW )=19.675 E(CDIH)=42.608 E(NOE )=24.533 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1527.717 E(kin)=778.212 temperature=970.544 | | Etotal =749.505 grad(E)=60.198 E(BOND)=253.990 E(ANGL)=349.776 | | E(IMPR)=62.110 E(VDW )=19.372 E(CDIH)=39.939 E(NOE )=24.318 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1549.956 E(kin)=798.877 temperature=996.315 | | Etotal =751.079 grad(E)=62.365 E(BOND)=261.153 E(ANGL)=344.733 | | E(IMPR)=65.582 E(VDW )=19.366 E(CDIH)=40.680 E(NOE )=19.565 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1555.133 E(kin)=798.494 temperature=995.838 | | Etotal =756.639 grad(E)=61.170 E(BOND)=238.953 E(ANGL)=365.134 | | E(IMPR)=80.229 E(VDW )=18.967 E(CDIH)=31.472 E(NOE )=21.884 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1553.959 E(kin)=838.615 temperature=1045.874 | | Etotal =715.344 grad(E)=60.421 E(BOND)=224.981 E(ANGL)=360.136 | | E(IMPR)=59.684 E(VDW )=18.328 E(CDIH)=28.150 E(NOE )=24.066 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1581.596 E(kin)=818.202 temperature=1020.416 | | Etotal =763.394 grad(E)=60.012 E(BOND)=217.136 E(ANGL)=356.037 | | E(IMPR)=92.718 E(VDW )=17.286 E(CDIH)=41.846 E(NOE )=38.371 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1636.107 E(kin)=796.906 temperature=993.857 | | Etotal =839.201 grad(E)=60.025 E(BOND)=218.635 E(ANGL)=414.054 | | E(IMPR)=99.341 E(VDW )=17.881 E(CDIH)=46.766 E(NOE )=42.523 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1607.765 E(kin)=785.400 temperature=979.507 | | Etotal =822.365 grad(E)=63.260 E(BOND)=247.037 E(ANGL)=407.514 | | E(IMPR)=75.923 E(VDW )=16.960 E(CDIH)=47.930 E(NOE )=27.001 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1625.347 E(kin)=798.143 temperature=995.400 | | Etotal =827.203 grad(E)=60.998 E(BOND)=249.464 E(ANGL)=374.205 | | E(IMPR)=88.817 E(VDW )=16.267 E(CDIH)=54.369 E(NOE )=44.082 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1586.387 E(kin)=767.641 temperature=957.360 | | Etotal =818.746 grad(E)=63.754 E(BOND)=256.543 E(ANGL)=387.128 | | E(IMPR)=76.338 E(VDW )=15.092 E(CDIH)=58.331 E(NOE )=25.313 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1553.502 E(kin)=775.066 temperature=966.619 | | Etotal =778.436 grad(E)=60.763 E(BOND)=214.220 E(ANGL)=424.169 | | E(IMPR)=63.585 E(VDW )=14.637 E(CDIH)=44.677 E(NOE )=17.148 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1548.696 E(kin)=813.588 temperature=1014.662 | | Etotal =735.108 grad(E)=60.028 E(BOND)=247.852 E(ANGL)=327.269 | | E(IMPR)=71.943 E(VDW )=14.868 E(CDIH)=48.958 E(NOE )=24.218 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1578.333 E(kin)=817.178 temperature=1019.139 | | Etotal =761.155 grad(E)=60.722 E(BOND)=242.839 E(ANGL)=343.891 | | E(IMPR)=87.380 E(VDW )=15.873 E(CDIH)=49.790 E(NOE )=21.383 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1554.796 E(kin)=836.253 temperature=1042.928 | | Etotal =718.544 grad(E)=60.787 E(BOND)=224.480 E(ANGL)=352.055 | | E(IMPR)=68.249 E(VDW )=16.109 E(CDIH)=32.699 E(NOE )=24.952 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1586.182 E(kin)=795.560 temperature=992.179 | | Etotal =790.622 grad(E)=61.772 E(BOND)=235.606 E(ANGL)=381.021 | | E(IMPR)=94.686 E(VDW )=15.710 E(CDIH)=39.085 E(NOE )=24.513 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1584.280 E(kin)=787.379 temperature=981.976 | | Etotal =796.901 grad(E)=60.450 E(BOND)=246.837 E(ANGL)=381.382 | | E(IMPR)=87.166 E(VDW )=15.067 E(CDIH)=34.401 E(NOE )=32.048 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1609.232 E(kin)=766.510 temperature=955.949 | | Etotal =842.722 grad(E)=64.426 E(BOND)=248.089 E(ANGL)=426.898 | | E(IMPR)=80.098 E(VDW )=14.778 E(CDIH)=28.163 E(NOE )=44.696 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1612.492 E(kin)=797.122 temperature=994.127 | | Etotal =815.370 grad(E)=60.741 E(BOND)=243.979 E(ANGL)=394.222 | | E(IMPR)=98.942 E(VDW )=16.982 E(CDIH)=32.117 E(NOE )=29.128 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1638.241 E(kin)=784.971 temperature=978.973 | | Etotal =853.270 grad(E)=63.885 E(BOND)=266.036 E(ANGL)=413.001 | | E(IMPR)=91.351 E(VDW )=18.257 E(CDIH)=33.406 E(NOE )=31.219 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1597.340 E(kin)=799.628 temperature=997.252 | | Etotal =797.712 grad(E)=59.671 E(BOND)=231.540 E(ANGL)=389.597 | | E(IMPR)=94.178 E(VDW )=16.161 E(CDIH)=29.161 E(NOE )=37.076 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1597.249 E(kin)=807.832 temperature=1007.484 | | Etotal =789.417 grad(E)=61.156 E(BOND)=230.606 E(ANGL)=401.140 | | E(IMPR)=78.901 E(VDW )=15.195 E(CDIH)=31.963 E(NOE )=31.613 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1590.474 E(kin)=766.725 temperature=956.217 | | Etotal =823.749 grad(E)=65.630 E(BOND)=261.395 E(ANGL)=406.903 | | E(IMPR)=81.031 E(VDW )=13.358 E(CDIH)=37.964 E(NOE )=23.098 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1566.300 E(kin)=813.444 temperature=1014.482 | | Etotal =752.856 grad(E)=62.984 E(BOND)=242.682 E(ANGL)=366.611 | | E(IMPR)=71.580 E(VDW )=12.292 E(CDIH)=31.234 E(NOE )=28.457 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1535.985 E(kin)=787.334 temperature=981.919 | | Etotal =748.651 grad(E)=62.241 E(BOND)=277.246 E(ANGL)=309.208 | | E(IMPR)=83.076 E(VDW )=12.913 E(CDIH)=37.373 E(NOE )=28.835 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1571.792 E(kin)=812.649 temperature=1013.491 | | Etotal =759.143 grad(E)=62.521 E(BOND)=236.263 E(ANGL)=366.584 | | E(IMPR)=67.169 E(VDW )=14.398 E(CDIH)=51.081 E(NOE )=23.649 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1592.383 E(kin)=821.201 temperature=1024.156 | | Etotal =771.183 grad(E)=61.173 E(BOND)=235.212 E(ANGL)=361.620 | | E(IMPR)=83.560 E(VDW )=16.208 E(CDIH)=55.460 E(NOE )=19.123 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1590.123 E(kin)=814.893 temperature=1016.290 | | Etotal =775.229 grad(E)=62.632 E(BOND)=264.107 E(ANGL)=346.437 | | E(IMPR)=60.276 E(VDW )=17.607 E(CDIH)=54.642 E(NOE )=32.160 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1579.778 E(kin)=808.456 temperature=1008.262 | | Etotal =771.322 grad(E)=63.374 E(BOND)=232.130 E(ANGL)=388.104 | | E(IMPR)=68.001 E(VDW )=19.134 E(CDIH)=44.409 E(NOE )=19.544 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1569.511 E(kin)=813.608 temperature=1014.687 | | Etotal =755.903 grad(E)=62.543 E(BOND)=273.540 E(ANGL)=326.548 | | E(IMPR)=81.702 E(VDW )=21.042 E(CDIH)=35.364 E(NOE )=17.706 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1596.326 E(kin)=814.876 temperature=1016.268 | | Etotal =781.450 grad(E)=62.638 E(BOND)=283.376 E(ANGL)=329.895 | | E(IMPR)=90.097 E(VDW )=22.874 E(CDIH)=35.886 E(NOE )=19.322 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1611.061 E(kin)=818.312 temperature=1020.553 | | Etotal =792.749 grad(E)=64.251 E(BOND)=233.659 E(ANGL)=380.669 | | E(IMPR)=92.624 E(VDW )=21.704 E(CDIH)=42.920 E(NOE )=21.173 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1585.119 E(kin)=818.218 temperature=1020.436 | | Etotal =766.902 grad(E)=62.858 E(BOND)=213.926 E(ANGL)=389.122 | | E(IMPR)=79.112 E(VDW )=20.569 E(CDIH)=38.276 E(NOE )=25.897 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1584.632 E(kin)=824.201 temperature=1027.898 | | Etotal =760.431 grad(E)=63.408 E(BOND)=250.842 E(ANGL)=379.523 | | E(IMPR)=57.365 E(VDW )=18.832 E(CDIH)=35.126 E(NOE )=18.743 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1586.813 E(kin)=790.469 temperature=985.829 | | Etotal =796.345 grad(E)=66.613 E(BOND)=291.179 E(ANGL)=353.964 | | E(IMPR)=79.006 E(VDW )=16.331 E(CDIH)=35.907 E(NOE )=19.957 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1560.159 E(kin)=821.308 temperature=1024.289 | | Etotal =738.851 grad(E)=63.024 E(BOND)=224.535 E(ANGL)=394.544 | | E(IMPR)=66.341 E(VDW )=15.837 E(CDIH)=23.258 E(NOE )=14.336 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1584.767 E(kin)=790.671 temperature=986.081 | | Etotal =794.095 grad(E)=64.688 E(BOND)=274.881 E(ANGL)=362.135 | | E(IMPR)=93.151 E(VDW )=15.363 E(CDIH)=24.968 E(NOE )=23.598 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1579.734 E(kin)=792.793 temperature=988.727 | | Etotal =786.942 grad(E)=63.046 E(BOND)=260.203 E(ANGL)=360.675 | | E(IMPR)=82.238 E(VDW )=14.697 E(CDIH)=43.759 E(NOE )=25.371 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1603.222 E(kin)=805.144 temperature=1004.131 | | Etotal =798.078 grad(E)=64.592 E(BOND)=235.922 E(ANGL)=389.961 | | E(IMPR)=79.425 E(VDW )=15.945 E(CDIH)=62.575 E(NOE )=14.250 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1605.440 E(kin)=797.778 temperature=994.945 | | Etotal =807.662 grad(E)=64.518 E(BOND)=230.438 E(ANGL)=397.496 | | E(IMPR)=92.226 E(VDW )=16.756 E(CDIH)=57.429 E(NOE )=13.317 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1617.609 E(kin)=795.694 temperature=992.346 | | Etotal =821.915 grad(E)=67.395 E(BOND)=301.425 E(ANGL)=367.540 | | E(IMPR)=69.260 E(VDW )=15.325 E(CDIH)=50.266 E(NOE )=18.099 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1606.748 E(kin)=782.337 temperature=975.687 | | Etotal =824.411 grad(E)=64.958 E(BOND)=280.218 E(ANGL)=389.795 | | E(IMPR)=68.582 E(VDW )=13.680 E(CDIH)=48.758 E(NOE )=23.378 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1602.388 E(kin)=803.530 temperature=1002.118 | | Etotal =798.858 grad(E)=64.160 E(BOND)=264.235 E(ANGL)=376.836 | | E(IMPR)=71.673 E(VDW )=13.917 E(CDIH)=51.523 E(NOE )=20.673 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1611.207 E(kin)=803.967 temperature=1002.663 | | Etotal =807.240 grad(E)=67.592 E(BOND)=276.224 E(ANGL)=360.630 | | E(IMPR)=72.983 E(VDW )=12.626 E(CDIH)=58.626 E(NOE )=26.152 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1612.548 E(kin)=824.123 temperature=1027.801 | | Etotal =788.425 grad(E)=63.817 E(BOND)=259.597 E(ANGL)=361.678 | | E(IMPR)=86.396 E(VDW )=14.339 E(CDIH)=44.446 E(NOE )=21.968 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1567.912 E(kin)=812.622 temperature=1013.457 | | Etotal =755.290 grad(E)=62.513 E(BOND)=236.132 E(ANGL)=332.517 | | E(IMPR)=96.127 E(VDW )=14.649 E(CDIH)=44.736 E(NOE )=31.128 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1614.494 E(kin)=791.806 temperature=987.497 | | Etotal =822.688 grad(E)=63.986 E(BOND)=281.486 E(ANGL)=376.881 | | E(IMPR)=79.628 E(VDW )=15.197 E(CDIH)=49.214 E(NOE )=20.282 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1574.583 E(kin)=777.460 temperature=969.605 | | Etotal =797.123 grad(E)=65.505 E(BOND)=280.481 E(ANGL)=352.089 | | E(IMPR)=87.415 E(VDW )=15.539 E(CDIH)=42.486 E(NOE )=19.113 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1609.232 E(kin)=853.785 temperature=1064.793 | | Etotal =755.447 grad(E)=61.621 E(BOND)=240.946 E(ANGL)=347.193 | | E(IMPR)=83.915 E(VDW )=15.468 E(CDIH)=41.581 E(NOE )=26.344 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1600.110 E(kin)=806.119 temperature=1005.347 | | Etotal =793.991 grad(E)=62.635 E(BOND)=260.396 E(ANGL)=360.224 | | E(IMPR)=88.782 E(VDW )=17.400 E(CDIH)=42.889 E(NOE )=24.299 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1603.601 E(kin)=781.746 temperature=974.950 | | Etotal =821.856 grad(E)=68.661 E(BOND)=258.917 E(ANGL)=407.773 | | E(IMPR)=91.881 E(VDW )=17.117 E(CDIH)=30.602 E(NOE )=15.566 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1610.328 E(kin)=823.352 temperature=1026.839 | | Etotal =786.976 grad(E)=67.025 E(BOND)=242.930 E(ANGL)=360.989 | | E(IMPR)=91.956 E(VDW )=16.667 E(CDIH)=41.897 E(NOE )=32.537 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1593.720 E(kin)=772.794 temperature=963.786 | | Etotal =820.926 grad(E)=68.068 E(BOND)=276.207 E(ANGL)=379.604 | | E(IMPR)=81.966 E(VDW )=16.683 E(CDIH)=45.283 E(NOE )=21.182 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1570.867 E(kin)=845.559 temperature=1054.535 | | Etotal =725.308 grad(E)=63.964 E(BOND)=254.558 E(ANGL)=319.034 | | E(IMPR)=71.841 E(VDW )=15.437 E(CDIH)=34.307 E(NOE )=30.130 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1580.759 E(kin)=816.336 temperature=1018.090 | | Etotal =764.422 grad(E)=63.212 E(BOND)=254.461 E(ANGL)=347.448 | | E(IMPR)=78.782 E(VDW )=17.200 E(CDIH)=37.250 E(NOE )=29.281 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1598.784 E(kin)=837.631 temperature=1044.647 | | Etotal =761.153 grad(E)=64.930 E(BOND)=267.215 E(ANGL)=344.584 | | E(IMPR)=72.301 E(VDW )=20.489 E(CDIH)=42.175 E(NOE )=14.389 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1613.924 E(kin)=820.626 temperature=1023.439 | | Etotal =793.299 grad(E)=66.989 E(BOND)=286.689 E(ANGL)=349.416 | | E(IMPR)=72.530 E(VDW )=19.763 E(CDIH)=46.176 E(NOE )=18.725 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1636.644 E(kin)=802.976 temperature=1001.427 | | Etotal =833.668 grad(E)=65.624 E(BOND)=294.695 E(ANGL)=336.501 | | E(IMPR)=96.405 E(VDW )=20.636 E(CDIH)=50.797 E(NOE )=34.635 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1624.561 E(kin)=771.939 temperature=962.720 | | Etotal =852.622 grad(E)=68.350 E(BOND)=275.463 E(ANGL)=394.568 | | E(IMPR)=82.414 E(VDW )=20.536 E(CDIH)=55.373 E(NOE )=24.268 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1611.695 E(kin)=829.398 temperature=1034.379 | | Etotal =782.297 grad(E)=65.673 E(BOND)=265.072 E(ANGL)=332.662 | | E(IMPR)=68.313 E(VDW )=22.699 E(CDIH)=71.556 E(NOE )=21.995 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1645.675 E(kin)=829.531 temperature=1034.546 | | Etotal =816.143 grad(E)=67.758 E(BOND)=262.354 E(ANGL)=374.418 | | E(IMPR)=75.160 E(VDW )=24.596 E(CDIH)=45.125 E(NOE )=34.490 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1638.378 E(kin)=762.766 temperature=951.280 | | Etotal =875.612 grad(E)=69.225 E(BOND)=292.048 E(ANGL)=390.757 | | E(IMPR)=94.670 E(VDW )=27.537 E(CDIH)=40.462 E(NOE )=30.137 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1673.626 E(kin)=787.046 temperature=981.560 | | Etotal =886.580 grad(E)=68.068 E(BOND)=269.588 E(ANGL)=426.148 | | E(IMPR)=95.336 E(VDW )=28.943 E(CDIH)=48.831 E(NOE )=17.733 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1634.994 E(kin)=762.759 temperature=951.270 | | Etotal =872.235 grad(E)=69.287 E(BOND)=290.994 E(ANGL)=394.467 | | E(IMPR)=80.385 E(VDW )=31.032 E(CDIH)=43.062 E(NOE )=32.295 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1624.384 E(kin)=769.051 temperature=959.118 | | Etotal =855.333 grad(E)=67.217 E(BOND)=296.779 E(ANGL)=359.742 | | E(IMPR)=112.809 E(VDW )=29.263 E(CDIH)=35.419 E(NOE )=21.321 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1627.180 E(kin)=841.056 temperature=1048.918 | | Etotal =786.124 grad(E)=65.310 E(BOND)=246.303 E(ANGL)=360.183 | | E(IMPR)=100.995 E(VDW )=27.196 E(CDIH)=25.897 E(NOE )=25.550 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1627.815 E(kin)=786.771 temperature=981.217 | | Etotal =841.044 grad(E)=66.150 E(BOND)=276.934 E(ANGL)=383.574 | | E(IMPR)=101.013 E(VDW )=26.565 E(CDIH)=30.828 E(NOE )=22.130 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1625.610 E(kin)=782.234 temperature=975.558 | | Etotal =843.376 grad(E)=65.384 E(BOND)=262.327 E(ANGL)=393.621 | | E(IMPR)=122.543 E(VDW )=25.331 E(CDIH)=29.114 E(NOE )=10.440 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1624.266 E(kin)=765.541 temperature=954.741 | | Etotal =858.725 grad(E)=66.867 E(BOND)=269.833 E(ANGL)=416.280 | | E(IMPR)=93.681 E(VDW )=26.984 E(CDIH)=28.457 E(NOE )=23.490 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1628.332 E(kin)=813.372 temperature=1014.393 | | Etotal =814.960 grad(E)=65.408 E(BOND)=263.566 E(ANGL)=371.280 | | E(IMPR)=97.595 E(VDW )=24.890 E(CDIH)=34.318 E(NOE )=23.312 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1618.166 E(kin)=785.711 temperature=979.895 | | Etotal =832.456 grad(E)=64.794 E(BOND)=253.498 E(ANGL)=401.526 | | E(IMPR)=66.379 E(VDW )=24.736 E(CDIH)=43.978 E(NOE )=42.339 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1627.201 E(kin)=855.697 temperature=1067.178 | | Etotal =771.505 grad(E)=62.511 E(BOND)=254.765 E(ANGL)=347.402 | | E(IMPR)=66.490 E(VDW )=26.191 E(CDIH)=44.976 E(NOE )=31.681 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1621.357 E(kin)=784.439 temperature=978.309 | | Etotal =836.917 grad(E)=68.365 E(BOND)=275.588 E(ANGL)=369.553 | | E(IMPR)=83.295 E(VDW )=27.255 E(CDIH)=42.642 E(NOE )=38.584 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1615.540 E(kin)=838.899 temperature=1046.228 | | Etotal =776.641 grad(E)=62.752 E(BOND)=250.913 E(ANGL)=336.416 | | E(IMPR)=100.950 E(VDW )=29.513 E(CDIH)=31.189 E(NOE )=27.659 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1609.011 E(kin)=767.722 temperature=957.461 | | Etotal =841.288 grad(E)=68.078 E(BOND)=283.599 E(ANGL)=387.717 | | E(IMPR)=83.679 E(VDW )=30.603 E(CDIH)=33.125 E(NOE )=22.566 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1608.925 E(kin)=792.224 temperature=988.018 | | Etotal =816.701 grad(E)=68.183 E(BOND)=282.356 E(ANGL)=358.900 | | E(IMPR)=91.448 E(VDW )=29.138 E(CDIH)=31.937 E(NOE )=22.922 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1589.866 E(kin)=824.514 temperature=1028.288 | | Etotal =765.352 grad(E)=65.799 E(BOND)=240.864 E(ANGL)=369.849 | | E(IMPR)=81.919 E(VDW )=28.076 E(CDIH)=26.083 E(NOE )=18.562 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1604.925 E(kin)=805.554 temperature=1004.643 | | Etotal =799.371 grad(E)=66.192 E(BOND)=234.720 E(ANGL)=386.916 | | E(IMPR)=85.553 E(VDW )=29.023 E(CDIH)=36.238 E(NOE )=26.921 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1588.389 E(kin)=843.156 temperature=1051.537 | | Etotal =745.233 grad(E)=63.216 E(BOND)=260.890 E(ANGL)=332.239 | | E(IMPR)=53.331 E(VDW )=28.982 E(CDIH)=39.309 E(NOE )=30.482 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1599.052 E(kin)=793.394 temperature=989.478 | | Etotal =805.657 grad(E)=68.635 E(BOND)=272.359 E(ANGL)=354.474 | | E(IMPR)=83.037 E(VDW )=28.754 E(CDIH)=36.766 E(NOE )=30.268 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1600.309 E(kin)=786.452 temperature=980.820 | | Etotal =813.857 grad(E)=66.480 E(BOND)=283.650 E(ANGL)=360.898 | | E(IMPR)=81.487 E(VDW )=27.724 E(CDIH)=38.692 E(NOE )=21.407 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1610.809 E(kin)=796.213 temperature=992.992 | | Etotal =814.596 grad(E)=67.454 E(BOND)=297.441 E(ANGL)=349.797 | | E(IMPR)=73.810 E(VDW )=25.331 E(CDIH)=43.950 E(NOE )=24.268 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1602.320 E(kin)=799.467 temperature=997.051 | | Etotal =802.853 grad(E)=66.859 E(BOND)=255.837 E(ANGL)=371.615 | | E(IMPR)=73.951 E(VDW )=21.477 E(CDIH)=38.858 E(NOE )=41.115 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1606.041 E(kin)=801.842 temperature=1000.013 | | Etotal =804.199 grad(E)=65.093 E(BOND)=275.715 E(ANGL)=337.240 | | E(IMPR)=107.044 E(VDW )=18.585 E(CDIH)=40.342 E(NOE )=25.273 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1618.139 E(kin)=837.275 temperature=1044.203 | | Etotal =780.865 grad(E)=64.968 E(BOND)=271.631 E(ANGL)=342.458 | | E(IMPR)=87.492 E(VDW )=17.564 E(CDIH)=36.963 E(NOE )=24.757 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1614.079 E(kin)=788.613 temperature=983.514 | | Etotal =825.466 grad(E)=66.347 E(BOND)=272.032 E(ANGL)=366.296 | | E(IMPR)=78.576 E(VDW )=16.966 E(CDIH)=37.426 E(NOE )=54.169 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1606.041 E(kin)=787.401 temperature=982.003 | | Etotal =818.640 grad(E)=66.650 E(BOND)=285.375 E(ANGL)=361.668 | | E(IMPR)=92.851 E(VDW )=16.210 E(CDIH)=40.540 E(NOE )=21.996 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1623.700 E(kin)=793.778 temperature=989.956 | | Etotal =829.922 grad(E)=67.201 E(BOND)=289.630 E(ANGL)=382.623 | | E(IMPR)=74.435 E(VDW )=17.252 E(CDIH)=33.226 E(NOE )=32.756 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1631.349 E(kin)=774.269 temperature=965.625 | | Etotal =857.080 grad(E)=65.581 E(BOND)=265.639 E(ANGL)=411.574 | | E(IMPR)=95.242 E(VDW )=18.063 E(CDIH)=34.088 E(NOE )=32.475 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1600.957 E(kin)=797.067 temperature=994.058 | | Etotal =803.890 grad(E)=66.728 E(BOND)=284.045 E(ANGL)=356.187 | | E(IMPR)=91.072 E(VDW )=17.182 E(CDIH)=30.798 E(NOE )=24.607 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1603.479 E(kin)=770.027 temperature=960.335 | | Etotal =833.452 grad(E)=68.148 E(BOND)=280.059 E(ANGL)=383.472 | | E(IMPR)=99.894 E(VDW )=16.849 E(CDIH)=29.763 E(NOE )=23.415 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1612.304 E(kin)=821.882 temperature=1025.006 | | Etotal =790.422 grad(E)=65.291 E(BOND)=265.180 E(ANGL)=380.032 | | E(IMPR)=74.569 E(VDW )=16.516 E(CDIH)=28.665 E(NOE )=25.461 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1584.959 E(kin)=806.048 temperature=1005.259 | | Etotal =778.911 grad(E)=68.652 E(BOND)=316.458 E(ANGL)=327.696 | | E(IMPR)=70.395 E(VDW )=14.517 E(CDIH)=29.014 E(NOE )=20.831 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1590.656 E(kin)=840.558 temperature=1048.297 | | Etotal =750.098 grad(E)=66.532 E(BOND)=272.951 E(ANGL)=355.993 | | E(IMPR)=63.200 E(VDW )=14.178 E(CDIH)=28.342 E(NOE )=15.433 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1578.154 E(kin)=801.697 temperature=999.832 | | Etotal =776.457 grad(E)=63.553 E(BOND)=238.318 E(ANGL)=383.793 | | E(IMPR)=94.743 E(VDW )=14.478 E(CDIH)=24.450 E(NOE )=20.675 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1572.603 E(kin)=841.499 temperature=1049.471 | | Etotal =731.104 grad(E)=65.533 E(BOND)=285.610 E(ANGL)=310.555 | | E(IMPR)=71.024 E(VDW )=15.814 E(CDIH)=25.518 E(NOE )=22.583 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1583.077 E(kin)=794.694 temperature=991.098 | | Etotal =788.383 grad(E)=63.337 E(BOND)=276.868 E(ANGL)=358.602 | | E(IMPR)=74.013 E(VDW )=18.772 E(CDIH)=27.901 E(NOE )=32.227 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1616.678 E(kin)=814.554 temperature=1015.867 | | Etotal =802.124 grad(E)=66.556 E(BOND)=271.106 E(ANGL)=370.150 | | E(IMPR)=72.974 E(VDW )=21.499 E(CDIH)=32.854 E(NOE )=33.541 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1593.721 E(kin)=776.473 temperature=968.374 | | Etotal =817.248 grad(E)=64.264 E(BOND)=251.137 E(ANGL)=396.540 | | E(IMPR)=76.765 E(VDW )=21.621 E(CDIH)=41.793 E(NOE )=29.392 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1609.370 E(kin)=816.862 temperature=1018.745 | | Etotal =792.508 grad(E)=63.316 E(BOND)=241.041 E(ANGL)=398.137 | | E(IMPR)=70.039 E(VDW )=20.944 E(CDIH)=33.911 E(NOE )=28.435 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1607.142 E(kin)=790.647 temperature=986.052 | | Etotal =816.495 grad(E)=65.856 E(BOND)=269.815 E(ANGL)=402.740 | | E(IMPR)=80.698 E(VDW )=20.195 E(CDIH)=16.840 E(NOE )=26.207 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1601.686 E(kin)=807.593 temperature=1007.185 | | Etotal =794.093 grad(E)=66.995 E(BOND)=284.905 E(ANGL)=355.566 | | E(IMPR)=76.927 E(VDW )=19.605 E(CDIH)=22.648 E(NOE )=34.442 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1589.918 E(kin)=801.125 temperature=999.119 | | Etotal =788.793 grad(E)=66.094 E(BOND)=283.848 E(ANGL)=365.184 | | E(IMPR)=66.931 E(VDW )=18.818 E(CDIH)=28.918 E(NOE )=25.094 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1591.671 E(kin)=816.682 temperature=1018.521 | | Etotal =774.989 grad(E)=66.809 E(BOND)=289.839 E(ANGL)=333.891 | | E(IMPR)=69.858 E(VDW )=18.023 E(CDIH)=26.933 E(NOE )=36.446 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1573.826 E(kin)=805.029 temperature=1003.988 | | Etotal =768.797 grad(E)=65.926 E(BOND)=278.151 E(ANGL)=359.381 | | E(IMPR)=54.804 E(VDW )=18.256 E(CDIH)=28.764 E(NOE )=29.440 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1586.620 E(kin)=814.847 temperature=1016.232 | | Etotal =771.772 grad(E)=65.373 E(BOND)=276.912 E(ANGL)=376.093 | | E(IMPR)=56.492 E(VDW )=18.328 E(CDIH)=30.652 E(NOE )=13.296 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1597.919 E(kin)=789.289 temperature=984.357 | | Etotal =808.631 grad(E)=66.243 E(BOND)=255.702 E(ANGL)=405.540 | | E(IMPR)=70.965 E(VDW )=16.718 E(CDIH)=35.412 E(NOE )=24.295 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1614.713 E(kin)=793.388 temperature=989.470 | | Etotal =821.325 grad(E)=67.830 E(BOND)=249.254 E(ANGL)=400.284 | | E(IMPR)=88.493 E(VDW )=16.433 E(CDIH)=46.966 E(NOE )=19.894 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1598.067 E(kin)=777.718 temperature=969.927 | | Etotal =820.349 grad(E)=66.653 E(BOND)=305.389 E(ANGL)=360.257 | | E(IMPR)=62.567 E(VDW )=17.255 E(CDIH)=46.713 E(NOE )=28.168 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1601.473 E(kin)=803.204 temperature=1001.712 | | Etotal =798.269 grad(E)=68.255 E(BOND)=295.733 E(ANGL)=351.401 | | E(IMPR)=67.724 E(VDW )=17.966 E(CDIH)=50.742 E(NOE )=14.702 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1623.152 E(kin)=794.217 temperature=990.503 | | Etotal =828.935 grad(E)=67.879 E(BOND)=272.959 E(ANGL)=391.375 | | E(IMPR)=67.412 E(VDW )=17.496 E(CDIH)=55.351 E(NOE )=24.343 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1604.885 E(kin)=761.888 temperature=950.184 | | Etotal =842.997 grad(E)=67.906 E(BOND)=279.431 E(ANGL)=397.935 | | E(IMPR)=82.003 E(VDW )=15.758 E(CDIH)=46.695 E(NOE )=21.175 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1610.511 E(kin)=777.855 temperature=970.097 | | Etotal =832.656 grad(E)=70.518 E(BOND)=280.117 E(ANGL)=401.280 | | E(IMPR)=70.820 E(VDW )=13.442 E(CDIH)=42.902 E(NOE )=24.094 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1597.280 E(kin)=825.614 temperature=1029.660 | | Etotal =771.665 grad(E)=65.712 E(BOND)=262.875 E(ANGL)=356.778 | | E(IMPR)=74.112 E(VDW )=14.241 E(CDIH)=29.981 E(NOE )=33.678 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1595.871 E(kin)=858.131 temperature=1070.214 | | Etotal =737.740 grad(E)=62.601 E(BOND)=240.195 E(ANGL)=365.178 | | E(IMPR)=66.104 E(VDW )=14.573 E(CDIH)=23.703 E(NOE )=27.988 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1560.145 E(kin)=778.599 temperature=971.025 | | Etotal =781.546 grad(E)=64.089 E(BOND)=270.888 E(ANGL)=367.645 | | E(IMPR)=81.121 E(VDW )=15.982 E(CDIH)=25.729 E(NOE )=20.180 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1594.384 E(kin)=829.489 temperature=1034.493 | | Etotal =764.895 grad(E)=64.025 E(BOND)=252.974 E(ANGL)=354.455 | | E(IMPR)=92.947 E(VDW )=15.465 E(CDIH)=26.291 E(NOE )=22.762 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1556.561 E(kin)=800.238 temperature=998.013 | | Etotal =756.322 grad(E)=62.350 E(BOND)=226.322 E(ANGL)=370.568 | | E(IMPR)=87.751 E(VDW )=15.192 E(CDIH)=28.875 E(NOE )=27.614 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1591.597 E(kin)=826.201 temperature=1030.392 | | Etotal =765.397 grad(E)=65.627 E(BOND)=274.376 E(ANGL)=353.733 | | E(IMPR)=79.769 E(VDW )=16.443 E(CDIH)=28.303 E(NOE )=12.772 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1603.450 E(kin)=778.614 temperature=971.045 | | Etotal =824.836 grad(E)=69.550 E(BOND)=284.646 E(ANGL)=397.174 | | E(IMPR)=82.636 E(VDW )=16.548 E(CDIH)=33.496 E(NOE )=10.335 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1602.936 E(kin)=736.677 temperature=918.743 | | Etotal =866.258 grad(E)=68.146 E(BOND)=308.487 E(ANGL)=376.407 | | E(IMPR)=100.966 E(VDW )=17.198 E(CDIH)=26.955 E(NOE )=36.244 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1606.852 E(kin)=805.297 temperature=1004.322 | | Etotal =801.554 grad(E)=65.548 E(BOND)=274.114 E(ANGL)=369.649 | | E(IMPR)=95.393 E(VDW )=17.823 E(CDIH)=28.315 E(NOE )=16.260 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1617.061 E(kin)=805.194 temperature=1004.193 | | Etotal =811.867 grad(E)=63.818 E(BOND)=263.538 E(ANGL)=367.129 | | E(IMPR)=123.871 E(VDW )=17.220 E(CDIH)=29.945 E(NOE )=10.163 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1617.518 E(kin)=796.397 temperature=993.222 | | Etotal =821.121 grad(E)=67.484 E(BOND)=284.741 E(ANGL)=391.948 | | E(IMPR)=75.592 E(VDW )=15.949 E(CDIH)=32.946 E(NOE )=19.945 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1612.418 E(kin)=771.206 temperature=961.805 | | Etotal =841.212 grad(E)=68.933 E(BOND)=259.497 E(ANGL)=416.270 | | E(IMPR)=96.661 E(VDW )=15.870 E(CDIH)=28.012 E(NOE )=24.902 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1602.523 E(kin)=822.416 temperature=1025.672 | | Etotal =780.107 grad(E)=65.301 E(BOND)=232.029 E(ANGL)=398.404 | | E(IMPR)=88.254 E(VDW )=16.164 E(CDIH)=27.058 E(NOE )=18.199 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1613.401 E(kin)=798.044 temperature=995.277 | | Etotal =815.356 grad(E)=66.915 E(BOND)=282.346 E(ANGL)=396.046 | | E(IMPR)=72.796 E(VDW )=16.719 E(CDIH)=28.074 E(NOE )=19.376 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1600.528 E(kin)=764.467 temperature=953.401 | | Etotal =836.061 grad(E)=69.683 E(BOND)=275.331 E(ANGL)=423.766 | | E(IMPR)=65.089 E(VDW )=15.525 E(CDIH)=22.016 E(NOE )=34.334 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1590.695 E(kin)=829.188 temperature=1034.118 | | Etotal =761.507 grad(E)=66.930 E(BOND)=279.481 E(ANGL)=357.890 | | E(IMPR)=66.073 E(VDW )=14.848 E(CDIH)=31.775 E(NOE )=11.440 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1614.864 E(kin)=743.816 temperature=927.646 | | Etotal =871.048 grad(E)=69.227 E(BOND)=285.823 E(ANGL)=430.098 | | E(IMPR)=77.580 E(VDW )=14.204 E(CDIH)=38.830 E(NOE )=24.514 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1613.106 E(kin)=778.911 temperature=971.414 | | Etotal =834.195 grad(E)=68.613 E(BOND)=278.147 E(ANGL)=381.521 | | E(IMPR)=81.296 E(VDW )=13.158 E(CDIH)=43.216 E(NOE )=36.858 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1638.488 E(kin)=794.431 temperature=990.771 | | Etotal =844.057 grad(E)=69.585 E(BOND)=280.866 E(ANGL)=370.370 | | E(IMPR)=91.038 E(VDW )=12.630 E(CDIH)=35.230 E(NOE )=53.923 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1625.168 E(kin)=806.569 temperature=1005.909 | | Etotal =818.599 grad(E)=69.158 E(BOND)=304.920 E(ANGL)=367.259 | | E(IMPR)=70.532 E(VDW )=12.704 E(CDIH)=22.977 E(NOE )=40.209 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1598.693 E(kin)=776.263 temperature=968.112 | | Etotal =822.430 grad(E)=66.220 E(BOND)=265.889 E(ANGL)=405.939 | | E(IMPR)=84.640 E(VDW )=12.526 E(CDIH)=25.179 E(NOE )=28.258 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1586.494 E(kin)=790.726 temperature=986.150 | | Etotal =795.767 grad(E)=65.704 E(BOND)=268.897 E(ANGL)=393.434 | | E(IMPR)=76.360 E(VDW )=12.407 E(CDIH)=24.211 E(NOE )=20.459 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1585.838 E(kin)=832.012 temperature=1037.640 | | Etotal =753.826 grad(E)=65.029 E(BOND)=264.455 E(ANGL)=339.796 | | E(IMPR)=76.535 E(VDW )=13.692 E(CDIH)=30.186 E(NOE )=29.163 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1586.265 E(kin)=799.977 temperature=997.687 | | Etotal =786.288 grad(E)=65.080 E(BOND)=244.201 E(ANGL)=385.884 | | E(IMPR)=83.409 E(VDW )=13.682 E(CDIH)=37.868 E(NOE )=21.243 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1599.964 E(kin)=804.561 temperature=1003.404 | | Etotal =795.403 grad(E)=67.049 E(BOND)=267.327 E(ANGL)=379.437 | | E(IMPR)=74.127 E(VDW )=15.030 E(CDIH)=33.387 E(NOE )=26.094 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1603.647 E(kin)=799.336 temperature=996.888 | | Etotal =804.311 grad(E)=66.406 E(BOND)=254.893 E(ANGL)=402.848 | | E(IMPR)=76.505 E(VDW )=17.524 E(CDIH)=28.487 E(NOE )=24.054 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1584.623 E(kin)=784.669 temperature=978.595 | | Etotal =799.954 grad(E)=68.137 E(BOND)=280.554 E(ANGL)=371.148 | | E(IMPR)=75.557 E(VDW )=17.074 E(CDIH)=28.951 E(NOE )=26.671 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1606.773 E(kin)=809.915 temperature=1010.081 | | Etotal =796.858 grad(E)=66.652 E(BOND)=260.856 E(ANGL)=387.785 | | E(IMPR)=73.215 E(VDW )=16.294 E(CDIH)=31.198 E(NOE )=27.510 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1576.521 E(kin)=798.177 temperature=995.443 | | Etotal =778.344 grad(E)=67.596 E(BOND)=291.446 E(ANGL)=343.853 | | E(IMPR)=78.864 E(VDW )=17.126 E(CDIH)=28.609 E(NOE )=18.447 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1612.384 E(kin)=790.023 temperature=985.273 | | Etotal =822.361 grad(E)=69.475 E(BOND)=287.486 E(ANGL)=397.924 | | E(IMPR)=73.836 E(VDW )=18.192 E(CDIH)=22.589 E(NOE )=22.334 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1619.881 E(kin)=789.369 temperature=984.458 | | Etotal =830.512 grad(E)=69.011 E(BOND)=266.275 E(ANGL)=400.826 | | E(IMPR)=89.224 E(VDW )=18.438 E(CDIH)=31.060 E(NOE )=24.688 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1608.412 E(kin)=798.213 temperature=995.487 | | Etotal =810.200 grad(E)=69.028 E(BOND)=250.813 E(ANGL)=417.405 | | E(IMPR)=77.019 E(VDW )=17.389 E(CDIH)=28.882 E(NOE )=18.692 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1604.672 E(kin)=798.822 temperature=996.247 | | Etotal =805.850 grad(E)=65.595 E(BOND)=287.895 E(ANGL)=383.157 | | E(IMPR)=60.137 E(VDW )=16.965 E(CDIH)=30.134 E(NOE )=27.562 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1624.603 E(kin)=793.693 temperature=989.850 | | Etotal =830.910 grad(E)=70.358 E(BOND)=275.086 E(ANGL)=391.946 | | E(IMPR)=81.878 E(VDW )=15.530 E(CDIH)=31.656 E(NOE )=34.813 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1598.761 E(kin)=778.192 temperature=970.518 | | Etotal =820.569 grad(E)=71.021 E(BOND)=298.202 E(ANGL)=369.698 | | E(IMPR)=83.698 E(VDW )=17.371 E(CDIH)=20.202 E(NOE )=31.399 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1626.852 E(kin)=790.300 temperature=985.618 | | Etotal =836.552 grad(E)=68.339 E(BOND)=292.853 E(ANGL)=400.856 | | E(IMPR)=74.526 E(VDW )=18.172 E(CDIH)=27.778 E(NOE )=22.367 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1632.161 E(kin)=808.848 temperature=1008.750 | | Etotal =823.313 grad(E)=70.523 E(BOND)=309.890 E(ANGL)=378.692 | | E(IMPR)=55.538 E(VDW )=19.151 E(CDIH)=28.255 E(NOE )=31.788 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1647.198 E(kin)=791.430 temperature=987.028 | | Etotal =855.768 grad(E)=69.714 E(BOND)=286.528 E(ANGL)=416.990 | | E(IMPR)=81.233 E(VDW )=19.446 E(CDIH)=29.881 E(NOE )=21.690 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1624.957 E(kin)=788.070 temperature=982.837 | | Etotal =836.887 grad(E)=71.071 E(BOND)=311.412 E(ANGL)=376.684 | | E(IMPR)=80.561 E(VDW )=19.830 E(CDIH)=27.458 E(NOE )=20.942 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1605.888 E(kin)=793.715 temperature=989.877 | | Etotal =812.173 grad(E)=69.677 E(BOND)=279.551 E(ANGL)=402.000 | | E(IMPR)=65.368 E(VDW )=19.716 E(CDIH)=33.076 E(NOE )=12.463 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1625.411 E(kin)=809.934 temperature=1010.105 | | Etotal =815.477 grad(E)=69.693 E(BOND)=288.920 E(ANGL)=376.955 | | E(IMPR)=81.383 E(VDW )=18.224 E(CDIH)=29.920 E(NOE )=20.075 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1612.853 E(kin)=793.552 temperature=989.674 | | Etotal =819.301 grad(E)=71.120 E(BOND)=316.199 E(ANGL)=355.092 | | E(IMPR)=74.444 E(VDW )=18.624 E(CDIH)=27.520 E(NOE )=27.423 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1601.511 E(kin)=835.839 temperature=1042.412 | | Etotal =765.672 grad(E)=67.021 E(BOND)=285.586 E(ANGL)=343.759 | | E(IMPR)=67.066 E(VDW )=17.968 E(CDIH)=27.524 E(NOE )=23.769 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1604.949 E(kin)=829.102 temperature=1034.010 | | Etotal =775.847 grad(E)=63.858 E(BOND)=255.641 E(ANGL)=376.456 | | E(IMPR)=74.739 E(VDW )=16.225 E(CDIH)=35.936 E(NOE )=16.850 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1594.280 E(kin)=835.062 temperature=1041.443 | | Etotal =759.218 grad(E)=64.809 E(BOND)=248.933 E(ANGL)=368.379 | | E(IMPR)=79.005 E(VDW )=14.752 E(CDIH)=29.975 E(NOE )=18.174 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1604.026 E(kin)=783.591 temperature=977.251 | | Etotal =820.435 grad(E)=68.052 E(BOND)=293.223 E(ANGL)=384.390 | | E(IMPR)=81.081 E(VDW )=16.762 E(CDIH)=24.734 E(NOE )=20.245 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1605.482 E(kin)=793.026 temperature=989.019 | | Etotal =812.455 grad(E)=67.938 E(BOND)=305.065 E(ANGL)=350.511 | | E(IMPR)=81.182 E(VDW )=16.700 E(CDIH)=32.080 E(NOE )=26.918 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1614.028 E(kin)=838.157 temperature=1045.303 | | Etotal =775.871 grad(E)=64.584 E(BOND)=246.120 E(ANGL)=377.012 | | E(IMPR)=77.331 E(VDW )=17.719 E(CDIH)=35.053 E(NOE )=22.635 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1621.346 E(kin)=836.298 temperature=1042.985 | | Etotal =785.048 grad(E)=63.757 E(BOND)=277.821 E(ANGL)=363.337 | | E(IMPR)=69.363 E(VDW )=18.245 E(CDIH)=39.831 E(NOE )=16.450 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1623.934 E(kin)=826.195 temperature=1030.385 | | Etotal =797.739 grad(E)=67.548 E(BOND)=271.903 E(ANGL)=375.591 | | E(IMPR)=65.360 E(VDW )=17.831 E(CDIH)=39.845 E(NOE )=27.209 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1643.105 E(kin)=778.043 temperature=970.332 | | Etotal =865.062 grad(E)=68.946 E(BOND)=300.253 E(ANGL)=402.515 | | E(IMPR)=72.374 E(VDW )=15.642 E(CDIH)=38.384 E(NOE )=35.896 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1641.152 E(kin)=834.860 temperature=1041.192 | | Etotal =806.291 grad(E)=67.836 E(BOND)=250.870 E(ANGL)=409.629 | | E(IMPR)=76.588 E(VDW )=16.578 E(CDIH)=32.689 E(NOE )=19.936 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1628.044 E(kin)=809.518 temperature=1009.586 | | Etotal =818.526 grad(E)=67.541 E(BOND)=233.050 E(ANGL)=405.832 | | E(IMPR)=94.647 E(VDW )=16.275 E(CDIH)=33.108 E(NOE )=35.615 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1582.746 E(kin)=792.079 temperature=987.837 | | Etotal =790.667 grad(E)=65.958 E(BOND)=269.123 E(ANGL)=357.295 | | E(IMPR)=82.589 E(VDW )=15.820 E(CDIH)=38.606 E(NOE )=27.235 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1636.387 E(kin)=780.532 temperature=973.437 | | Etotal =855.854 grad(E)=69.148 E(BOND)=285.276 E(ANGL)=398.693 | | E(IMPR)=80.928 E(VDW )=15.791 E(CDIH)=36.013 E(NOE )=39.153 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1621.010 E(kin)=823.479 temperature=1026.997 | | Etotal =797.531 grad(E)=65.737 E(BOND)=260.016 E(ANGL)=392.196 | | E(IMPR)=60.872 E(VDW )=17.332 E(CDIH)=31.602 E(NOE )=35.513 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1628.609 E(kin)=802.760 temperature=1001.158 | | Etotal =825.849 grad(E)=67.014 E(BOND)=269.448 E(ANGL)=410.762 | | E(IMPR)=59.453 E(VDW )=16.407 E(CDIH)=28.143 E(NOE )=41.637 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2712.241 E(kin)=846.082 temperature=1055.186 | | Etotal =1866.160 grad(E)=144.258 E(BOND)=240.073 E(ANGL)=962.254 | | E(IMPR)=567.566 E(VDW )=15.097 E(CDIH)=35.923 E(NOE )=45.247 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1811.750 E(kin)=851.657 temperature=1062.139 | | Etotal =960.093 grad(E)=103.398 E(BOND)=273.977 E(ANGL)=425.371 | | E(IMPR)=173.147 E(VDW )=15.702 E(CDIH)=29.192 E(NOE )=42.704 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1728.735 E(kin)=800.533 temperature=998.381 | | Etotal =928.202 grad(E)=103.696 E(BOND)=263.208 E(ANGL)=397.368 | | E(IMPR)=196.935 E(VDW )=14.506 E(CDIH)=27.240 E(NOE )=28.945 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1714.921 E(kin)=780.979 temperature=973.994 | | Etotal =933.942 grad(E)=103.401 E(BOND)=307.403 E(ANGL)=373.367 | | E(IMPR)=182.597 E(VDW )=15.973 E(CDIH)=28.540 E(NOE )=26.063 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1699.529 E(kin)=851.298 temperature=1061.692 | | Etotal =848.231 grad(E)=95.616 E(BOND)=240.376 E(ANGL)=420.674 | | E(IMPR)=112.203 E(VDW )=13.438 E(CDIH)=27.303 E(NOE )=34.238 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1678.362 E(kin)=785.861 temperature=980.082 | | Etotal =892.501 grad(E)=98.874 E(BOND)=279.533 E(ANGL)=386.908 | | E(IMPR)=160.309 E(VDW )=13.356 E(CDIH)=28.540 E(NOE )=23.853 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1685.023 E(kin)=799.326 temperature=996.876 | | Etotal =885.697 grad(E)=97.259 E(BOND)=273.556 E(ANGL)=414.497 | | E(IMPR)=130.637 E(VDW )=13.456 E(CDIH)=30.882 E(NOE )=22.668 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1713.640 E(kin)=853.724 temperature=1064.717 | | Etotal =859.916 grad(E)=93.965 E(BOND)=238.614 E(ANGL)=406.357 | | E(IMPR)=136.170 E(VDW )=13.485 E(CDIH)=31.299 E(NOE )=33.990 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1700.719 E(kin)=829.954 temperature=1035.073 | | Etotal =870.765 grad(E)=95.816 E(BOND)=244.706 E(ANGL)=409.359 | | E(IMPR)=134.337 E(VDW )=14.529 E(CDIH)=37.832 E(NOE )=30.002 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1723.401 E(kin)=841.332 temperature=1049.262 | | Etotal =882.070 grad(E)=101.518 E(BOND)=260.918 E(ANGL)=425.724 | | E(IMPR)=113.016 E(VDW )=15.542 E(CDIH)=33.665 E(NOE )=33.204 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1733.712 E(kin)=801.132 temperature=999.128 | | Etotal =932.579 grad(E)=102.858 E(BOND)=255.748 E(ANGL)=437.873 | | E(IMPR)=159.635 E(VDW )=15.613 E(CDIH)=35.804 E(NOE )=27.907 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1702.424 E(kin)=788.343 temperature=983.178 | | Etotal =914.081 grad(E)=98.436 E(BOND)=311.945 E(ANGL)=390.688 | | E(IMPR)=129.203 E(VDW )=16.800 E(CDIH)=31.276 E(NOE )=34.169 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1714.597 E(kin)=780.563 temperature=973.475 | | Etotal =934.034 grad(E)=101.655 E(BOND)=293.863 E(ANGL)=411.309 | | E(IMPR)=146.144 E(VDW )=18.655 E(CDIH)=40.579 E(NOE )=23.485 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1725.222 E(kin)=763.405 temperature=952.076 | | Etotal =961.818 grad(E)=101.926 E(BOND)=308.990 E(ANGL)=439.520 | | E(IMPR)=135.886 E(VDW )=16.929 E(CDIH)=28.623 E(NOE )=31.870 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1743.203 E(kin)=813.532 temperature=1014.592 | | Etotal =929.671 grad(E)=100.308 E(BOND)=294.061 E(ANGL)=416.162 | | E(IMPR)=129.847 E(VDW )=17.662 E(CDIH)=32.945 E(NOE )=38.996 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1710.081 E(kin)=778.288 temperature=970.638 | | Etotal =931.792 grad(E)=100.708 E(BOND)=256.336 E(ANGL)=451.936 | | E(IMPR)=151.812 E(VDW )=18.194 E(CDIH)=28.864 E(NOE )=24.649 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1691.025 E(kin)=824.955 temperature=1028.838 | | Etotal =866.070 grad(E)=95.388 E(BOND)=305.178 E(ANGL)=363.345 | | E(IMPR)=111.871 E(VDW )=16.738 E(CDIH)=28.839 E(NOE )=40.099 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1695.490 E(kin)=789.878 temperature=985.092 | | Etotal =905.613 grad(E)=101.589 E(BOND)=283.745 E(ANGL)=411.946 | | E(IMPR)=136.481 E(VDW )=16.354 E(CDIH)=28.454 E(NOE )=28.633 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1698.834 E(kin)=849.753 temperature=1059.765 | | Etotal =849.081 grad(E)=94.116 E(BOND)=262.770 E(ANGL)=384.756 | | E(IMPR)=133.919 E(VDW )=16.219 E(CDIH)=29.005 E(NOE )=22.412 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1685.284 E(kin)=759.550 temperature=947.269 | | Etotal =925.734 grad(E)=93.425 E(BOND)=312.900 E(ANGL)=416.072 | | E(IMPR)=124.254 E(VDW )=15.305 E(CDIH)=33.009 E(NOE )=24.193 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1717.972 E(kin)=859.809 temperature=1072.307 | | Etotal =858.163 grad(E)=96.326 E(BOND)=278.143 E(ANGL)=395.357 | | E(IMPR)=114.610 E(VDW )=15.621 E(CDIH)=27.675 E(NOE )=26.757 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1712.702 E(kin)=785.082 temperature=979.111 | | Etotal =927.620 grad(E)=96.010 E(BOND)=302.189 E(ANGL)=425.199 | | E(IMPR)=120.229 E(VDW )=16.510 E(CDIH)=37.651 E(NOE )=25.842 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1700.298 E(kin)=808.585 temperature=1008.423 | | Etotal =891.713 grad(E)=94.743 E(BOND)=310.736 E(ANGL)=389.044 | | E(IMPR)=113.670 E(VDW )=15.650 E(CDIH)=28.177 E(NOE )=34.436 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1727.596 E(kin)=753.338 temperature=939.521 | | Etotal =974.258 grad(E)=100.693 E(BOND)=325.193 E(ANGL)=439.103 | | E(IMPR)=131.157 E(VDW )=14.950 E(CDIH)=29.456 E(NOE )=34.400 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1714.485 E(kin)=878.495 temperature=1095.610 | | Etotal =835.990 grad(E)=90.846 E(BOND)=285.216 E(ANGL)=348.625 | | E(IMPR)=125.129 E(VDW )=14.998 E(CDIH)=32.744 E(NOE )=29.277 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1732.742 E(kin)=865.985 temperature=1080.009 | | Etotal =866.757 grad(E)=93.252 E(BOND)=300.218 E(ANGL)=404.701 | | E(IMPR)=90.516 E(VDW )=15.061 E(CDIH)=31.449 E(NOE )=24.811 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1699.376 E(kin)=792.566 temperature=988.444 | | Etotal =906.810 grad(E)=98.831 E(BOND)=335.647 E(ANGL)=394.040 | | E(IMPR)=111.796 E(VDW )=14.339 E(CDIH)=31.376 E(NOE )=19.612 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1712.705 E(kin)=834.191 temperature=1040.357 | | Etotal =878.514 grad(E)=96.863 E(BOND)=286.155 E(ANGL)=368.686 | | E(IMPR)=137.975 E(VDW )=14.567 E(CDIH)=34.341 E(NOE )=36.790 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1695.748 E(kin)=788.253 temperature=983.066 | | Etotal =907.495 grad(E)=95.676 E(BOND)=297.128 E(ANGL)=418.728 | | E(IMPR)=116.783 E(VDW )=14.769 E(CDIH)=28.611 E(NOE )=31.476 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1721.234 E(kin)=802.421 temperature=1000.735 | | Etotal =918.813 grad(E)=100.882 E(BOND)=281.797 E(ANGL)=428.225 | | E(IMPR)=131.503 E(VDW )=15.168 E(CDIH)=33.673 E(NOE )=28.447 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1720.965 E(kin)=804.518 temperature=1003.350 | | Etotal =916.447 grad(E)=100.848 E(BOND)=315.239 E(ANGL)=400.313 | | E(IMPR)=130.148 E(VDW )=15.514 E(CDIH)=31.005 E(NOE )=24.228 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1702.143 E(kin)=798.768 temperature=996.179 | | Etotal =903.375 grad(E)=101.855 E(BOND)=313.270 E(ANGL)=391.039 | | E(IMPR)=132.229 E(VDW )=15.550 E(CDIH)=34.847 E(NOE )=16.441 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1722.422 E(kin)=776.504 temperature=968.413 | | Etotal =945.918 grad(E)=103.811 E(BOND)=309.335 E(ANGL)=423.302 | | E(IMPR)=139.208 E(VDW )=15.036 E(CDIH)=33.665 E(NOE )=25.372 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1710.997 E(kin)=809.916 temperature=1010.083 | | Etotal =901.081 grad(E)=97.288 E(BOND)=263.802 E(ANGL)=425.891 | | E(IMPR)=133.555 E(VDW )=15.468 E(CDIH)=31.864 E(NOE )=30.502 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1707.756 E(kin)=797.137 temperature=994.146 | | Etotal =910.618 grad(E)=97.356 E(BOND)=291.906 E(ANGL)=397.565 | | E(IMPR)=133.108 E(VDW )=16.362 E(CDIH)=37.454 E(NOE )=34.223 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1712.465 E(kin)=780.523 temperature=973.425 | | Etotal =931.943 grad(E)=94.342 E(BOND)=320.678 E(ANGL)=424.503 | | E(IMPR)=104.260 E(VDW )=16.093 E(CDIH)=40.629 E(NOE )=25.779 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1704.560 E(kin)=824.448 temperature=1028.206 | | Etotal =880.112 grad(E)=94.282 E(BOND)=294.651 E(ANGL)=406.476 | | E(IMPR)=111.670 E(VDW )=15.787 E(CDIH)=30.830 E(NOE )=20.698 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1724.339 E(kin)=799.167 temperature=996.677 | | Etotal =925.172 grad(E)=98.934 E(BOND)=308.209 E(ANGL)=432.475 | | E(IMPR)=116.366 E(VDW )=15.108 E(CDIH)=31.167 E(NOE )=21.848 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1706.076 E(kin)=810.092 temperature=1010.301 | | Etotal =895.984 grad(E)=97.336 E(BOND)=282.683 E(ANGL)=392.879 | | E(IMPR)=149.202 E(VDW )=15.030 E(CDIH)=19.960 E(NOE )=36.231 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1704.372 E(kin)=807.041 temperature=1006.497 | | Etotal =897.330 grad(E)=97.546 E(BOND)=294.063 E(ANGL)=424.597 | | E(IMPR)=111.154 E(VDW )=14.919 E(CDIH)=31.237 E(NOE )=21.360 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1719.635 E(kin)=841.133 temperature=1049.015 | | Etotal =878.502 grad(E)=100.620 E(BOND)=280.725 E(ANGL)=410.463 | | E(IMPR)=128.047 E(VDW )=14.625 E(CDIH)=26.398 E(NOE )=18.245 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1700.560 E(kin)=793.025 temperature=989.017 | | Etotal =907.535 grad(E)=102.412 E(BOND)=327.636 E(ANGL)=403.092 | | E(IMPR)=106.377 E(VDW )=15.311 E(CDIH)=26.618 E(NOE )=28.500 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1707.585 E(kin)=811.358 temperature=1011.880 | | Etotal =896.227 grad(E)=99.741 E(BOND)=348.341 E(ANGL)=381.176 | | E(IMPR)=104.920 E(VDW )=15.061 E(CDIH)=26.831 E(NOE )=19.898 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1708.998 E(kin)=751.710 temperature=937.492 | | Etotal =957.287 grad(E)=98.277 E(BOND)=304.048 E(ANGL)=463.432 | | E(IMPR)=126.541 E(VDW )=13.423 E(CDIH)=28.405 E(NOE )=21.439 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1694.290 E(kin)=814.442 temperature=1015.727 | | Etotal =879.848 grad(E)=93.588 E(BOND)=244.203 E(ANGL)=454.879 | | E(IMPR)=108.141 E(VDW )=14.081 E(CDIH)=28.562 E(NOE )=29.982 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1725.729 E(kin)=805.979 temperature=1005.173 | | Etotal =919.750 grad(E)=99.130 E(BOND)=303.516 E(ANGL)=413.347 | | E(IMPR)=131.060 E(VDW )=13.467 E(CDIH)=28.902 E(NOE )=29.458 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1700.563 E(kin)=786.411 temperature=980.768 | | Etotal =914.152 grad(E)=102.995 E(BOND)=287.051 E(ANGL)=423.184 | | E(IMPR)=129.564 E(VDW )=14.204 E(CDIH)=25.777 E(NOE )=34.372 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1711.370 E(kin)=776.555 temperature=968.477 | | Etotal =934.814 grad(E)=100.687 E(BOND)=296.244 E(ANGL)=474.969 | | E(IMPR)=97.648 E(VDW )=13.552 E(CDIH)=31.307 E(NOE )=21.094 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1713.181 E(kin)=813.925 temperature=1015.082 | | Etotal =899.256 grad(E)=100.655 E(BOND)=284.069 E(ANGL)=431.270 | | E(IMPR)=117.464 E(VDW )=13.189 E(CDIH)=27.916 E(NOE )=25.348 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1709.733 E(kin)=791.054 temperature=986.559 | | Etotal =918.678 grad(E)=99.374 E(BOND)=303.642 E(ANGL)=438.397 | | E(IMPR)=103.023 E(VDW )=12.091 E(CDIH)=28.961 E(NOE )=32.565 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1730.682 E(kin)=797.687 temperature=994.831 | | Etotal =932.995 grad(E)=102.743 E(BOND)=286.089 E(ANGL)=461.216 | | E(IMPR)=109.126 E(VDW )=12.174 E(CDIH)=30.193 E(NOE )=34.196 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1732.697 E(kin)=750.972 temperature=936.571 | | Etotal =981.725 grad(E)=105.248 E(BOND)=323.724 E(ANGL)=463.016 | | E(IMPR)=113.761 E(VDW )=11.965 E(CDIH)=34.842 E(NOE )=34.418 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1735.779 E(kin)=823.625 temperature=1027.179 | | Etotal =912.154 grad(E)=102.526 E(BOND)=318.553 E(ANGL)=415.429 | | E(IMPR)=94.890 E(VDW )=13.050 E(CDIH)=34.773 E(NOE )=35.460 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1722.992 E(kin)=819.658 temperature=1022.233 | | Etotal =903.334 grad(E)=98.376 E(BOND)=269.597 E(ANGL)=419.101 | | E(IMPR)=141.215 E(VDW )=13.176 E(CDIH)=35.745 E(NOE )=24.499 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1720.934 E(kin)=836.865 temperature=1043.692 | | Etotal =884.069 grad(E)=98.589 E(BOND)=292.141 E(ANGL)=441.860 | | E(IMPR)=81.368 E(VDW )=13.191 E(CDIH)=32.502 E(NOE )=23.006 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1700.808 E(kin)=772.970 temperature=964.005 | | Etotal =927.839 grad(E)=98.024 E(BOND)=332.374 E(ANGL)=425.797 | | E(IMPR)=96.127 E(VDW )=14.453 E(CDIH)=32.251 E(NOE )=26.838 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1720.069 E(kin)=804.898 temperature=1003.824 | | Etotal =915.171 grad(E)=99.865 E(BOND)=313.379 E(ANGL)=428.645 | | E(IMPR)=92.317 E(VDW )=15.033 E(CDIH)=32.863 E(NOE )=32.933 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1711.773 E(kin)=809.957 temperature=1010.134 | | Etotal =901.816 grad(E)=99.151 E(BOND)=283.422 E(ANGL)=414.728 | | E(IMPR)=129.799 E(VDW )=14.787 E(CDIH)=29.663 E(NOE )=29.416 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1742.746 E(kin)=754.132 temperature=940.511 | | Etotal =988.614 grad(E)=104.402 E(BOND)=296.619 E(ANGL)=514.765 | | E(IMPR)=94.575 E(VDW )=14.871 E(CDIH)=30.726 E(NOE )=37.059 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1709.643 E(kin)=819.556 temperature=1022.105 | | Etotal =890.087 grad(E)=97.585 E(BOND)=307.870 E(ANGL)=389.997 | | E(IMPR)=121.781 E(VDW )=16.997 E(CDIH)=29.576 E(NOE )=23.867 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1722.582 E(kin)=820.510 temperature=1023.295 | | Etotal =902.072 grad(E)=98.280 E(BOND)=280.602 E(ANGL)=468.172 | | E(IMPR)=88.611 E(VDW )=16.358 E(CDIH)=27.542 E(NOE )=20.787 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1702.339 E(kin)=840.986 temperature=1048.831 | | Etotal =861.353 grad(E)=96.096 E(BOND)=289.600 E(ANGL)=383.021 | | E(IMPR)=109.911 E(VDW )=15.798 E(CDIH)=32.873 E(NOE )=30.150 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1724.946 E(kin)=780.099 temperature=972.896 | | Etotal =944.847 grad(E)=102.828 E(BOND)=335.717 E(ANGL)=410.684 | | E(IMPR)=114.856 E(VDW )=15.407 E(CDIH)=39.192 E(NOE )=28.991 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1707.839 E(kin)=808.331 temperature=1008.106 | | Etotal =899.508 grad(E)=98.290 E(BOND)=269.416 E(ANGL)=443.732 | | E(IMPR)=107.255 E(VDW )=16.792 E(CDIH)=32.195 E(NOE )=30.117 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1717.056 E(kin)=823.129 temperature=1026.560 | | Etotal =893.927 grad(E)=97.682 E(BOND)=294.369 E(ANGL)=410.134 | | E(IMPR)=100.569 E(VDW )=16.414 E(CDIH)=32.119 E(NOE )=40.322 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1757.884 E(kin)=781.071 temperature=974.108 | | Etotal =976.813 grad(E)=103.049 E(BOND)=291.322 E(ANGL)=479.084 | | E(IMPR)=125.541 E(VDW )=15.351 E(CDIH)=35.877 E(NOE )=29.638 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1716.872 E(kin)=869.328 temperature=1084.177 | | Etotal =847.544 grad(E)=94.558 E(BOND)=275.477 E(ANGL)=390.502 | | E(IMPR)=110.656 E(VDW )=13.779 E(CDIH)=33.886 E(NOE )=23.243 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1726.570 E(kin)=763.654 temperature=952.387 | | Etotal =962.917 grad(E)=103.402 E(BOND)=281.856 E(ANGL)=462.297 | | E(IMPR)=139.244 E(VDW )=14.940 E(CDIH)=42.108 E(NOE )=22.472 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1722.044 E(kin)=826.597 temperature=1030.886 | | Etotal =895.446 grad(E)=97.444 E(BOND)=292.170 E(ANGL)=385.105 | | E(IMPR)=119.361 E(VDW )=13.430 E(CDIH)=46.303 E(NOE )=39.077 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1721.544 E(kin)=785.150 temperature=979.196 | | Etotal =936.393 grad(E)=97.208 E(BOND)=293.667 E(ANGL)=428.450 | | E(IMPR)=128.141 E(VDW )=12.695 E(CDIH)=49.176 E(NOE )=24.265 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1709.916 E(kin)=829.799 temperature=1034.879 | | Etotal =880.117 grad(E)=96.363 E(BOND)=285.658 E(ANGL)=398.839 | | E(IMPR)=122.414 E(VDW )=14.463 E(CDIH)=37.572 E(NOE )=21.172 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1725.372 E(kin)=790.867 temperature=986.326 | | Etotal =934.505 grad(E)=102.259 E(BOND)=316.890 E(ANGL)=391.087 | | E(IMPR)=148.602 E(VDW )=15.003 E(CDIH)=36.857 E(NOE )=26.066 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1712.815 E(kin)=819.142 temperature=1021.588 | | Etotal =893.674 grad(E)=97.146 E(BOND)=285.164 E(ANGL)=427.344 | | E(IMPR)=107.612 E(VDW )=14.812 E(CDIH)=34.685 E(NOE )=24.055 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1717.238 E(kin)=833.897 temperature=1039.990 | | Etotal =883.340 grad(E)=100.499 E(BOND)=288.133 E(ANGL)=416.116 | | E(IMPR)=113.809 E(VDW )=15.438 E(CDIH)=29.748 E(NOE )=20.097 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1693.322 E(kin)=822.941 temperature=1026.327 | | Etotal =870.381 grad(E)=93.637 E(BOND)=264.508 E(ANGL)=417.065 | | E(IMPR)=117.191 E(VDW )=15.958 E(CDIH)=30.679 E(NOE )=24.980 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1701.439 E(kin)=773.408 temperature=964.552 | | Etotal =928.031 grad(E)=97.944 E(BOND)=347.684 E(ANGL)=410.395 | | E(IMPR)=103.969 E(VDW )=15.221 E(CDIH)=22.356 E(NOE )=28.407 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1704.641 E(kin)=766.913 temperature=956.451 | | Etotal =937.729 grad(E)=103.623 E(BOND)=336.230 E(ANGL)=423.183 | | E(IMPR)=103.953 E(VDW )=15.832 E(CDIH)=21.963 E(NOE )=36.568 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1705.696 E(kin)=821.684 temperature=1024.759 | | Etotal =884.012 grad(E)=97.911 E(BOND)=265.781 E(ANGL)=415.201 | | E(IMPR)=132.835 E(VDW )=15.469 E(CDIH)=22.002 E(NOE )=32.723 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1712.172 E(kin)=814.709 temperature=1016.060 | | Etotal =897.463 grad(E)=96.138 E(BOND)=316.365 E(ANGL)=399.829 | | E(IMPR)=106.879 E(VDW )=17.213 E(CDIH)=28.600 E(NOE )=28.577 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1747.294 E(kin)=764.813 temperature=953.832 | | Etotal =982.481 grad(E)=105.849 E(BOND)=319.158 E(ANGL)=468.588 | | E(IMPR)=110.196 E(VDW )=16.156 E(CDIH)=37.226 E(NOE )=31.158 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1723.980 E(kin)=772.468 temperature=963.379 | | Etotal =951.512 grad(E)=105.585 E(BOND)=297.975 E(ANGL)=447.512 | | E(IMPR)=126.033 E(VDW )=15.812 E(CDIH)=33.153 E(NOE )=31.026 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1731.481 E(kin)=792.202 temperature=987.991 | | Etotal =939.279 grad(E)=104.725 E(BOND)=323.305 E(ANGL)=406.930 | | E(IMPR)=121.677 E(VDW )=15.394 E(CDIH)=31.783 E(NOE )=40.189 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1720.638 E(kin)=796.242 temperature=993.028 | | Etotal =924.396 grad(E)=104.226 E(BOND)=262.686 E(ANGL)=454.052 | | E(IMPR)=126.508 E(VDW )=15.922 E(CDIH)=36.306 E(NOE )=28.923 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1724.218 E(kin)=782.548 temperature=975.951 | | Etotal =941.670 grad(E)=105.641 E(BOND)=341.981 E(ANGL)=418.819 | | E(IMPR)=121.276 E(VDW )=15.944 E(CDIH)=29.758 E(NOE )=13.891 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1707.794 E(kin)=774.021 temperature=965.317 | | Etotal =933.772 grad(E)=104.976 E(BOND)=343.405 E(ANGL)=394.813 | | E(IMPR)=118.897 E(VDW )=14.726 E(CDIH)=34.281 E(NOE )=27.650 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1710.696 E(kin)=776.582 temperature=968.510 | | Etotal =934.114 grad(E)=105.536 E(BOND)=308.577 E(ANGL)=428.804 | | E(IMPR)=123.446 E(VDW )=14.159 E(CDIH)=29.934 E(NOE )=29.194 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1694.022 E(kin)=745.547 temperature=929.805 | | Etotal =948.475 grad(E)=105.093 E(BOND)=356.107 E(ANGL)=421.611 | | E(IMPR)=114.022 E(VDW )=14.518 E(CDIH)=28.761 E(NOE )=13.456 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1712.963 E(kin)=819.145 temperature=1021.593 | | Etotal =893.818 grad(E)=102.418 E(BOND)=283.604 E(ANGL)=404.068 | | E(IMPR)=135.564 E(VDW )=15.121 E(CDIH)=31.599 E(NOE )=23.861 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1691.175 E(kin)=825.247 temperature=1029.202 | | Etotal =865.928 grad(E)=102.781 E(BOND)=275.732 E(ANGL)=414.707 | | E(IMPR)=97.654 E(VDW )=15.043 E(CDIH)=33.996 E(NOE )=28.797 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1735.045 E(kin)=778.884 temperature=971.381 | | Etotal =956.161 grad(E)=110.804 E(BOND)=328.783 E(ANGL)=398.656 | | E(IMPR)=158.258 E(VDW )=15.112 E(CDIH)=35.498 E(NOE )=19.853 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1723.931 E(kin)=787.494 temperature=982.119 | | Etotal =936.437 grad(E)=104.244 E(BOND)=318.354 E(ANGL)=390.982 | | E(IMPR)=145.655 E(VDW )=15.535 E(CDIH)=35.701 E(NOE )=30.209 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1700.294 E(kin)=813.655 temperature=1014.746 | | Etotal =886.638 grad(E)=99.873 E(BOND)=296.037 E(ANGL)=397.542 | | E(IMPR)=123.149 E(VDW )=14.879 E(CDIH)=36.976 E(NOE )=18.056 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1707.077 E(kin)=773.011 temperature=964.057 | | Etotal =934.065 grad(E)=101.156 E(BOND)=311.755 E(ANGL)=441.052 | | E(IMPR)=107.272 E(VDW )=14.925 E(CDIH)=37.014 E(NOE )=22.047 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1730.911 E(kin)=813.871 temperature=1015.015 | | Etotal =917.039 grad(E)=101.866 E(BOND)=263.250 E(ANGL)=443.338 | | E(IMPR)=124.236 E(VDW )=14.346 E(CDIH)=42.208 E(NOE )=29.662 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1721.668 E(kin)=765.760 temperature=955.013 | | Etotal =955.908 grad(E)=102.130 E(BOND)=331.295 E(ANGL)=412.413 | | E(IMPR)=130.802 E(VDW )=14.398 E(CDIH)=37.512 E(NOE )=29.487 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1713.085 E(kin)=805.746 temperature=1004.882 | | Etotal =907.338 grad(E)=99.822 E(BOND)=285.657 E(ANGL)=446.682 | | E(IMPR)=96.235 E(VDW )=12.944 E(CDIH)=42.616 E(NOE )=23.203 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1724.568 E(kin)=835.190 temperature=1041.603 | | Etotal =889.377 grad(E)=98.969 E(BOND)=334.965 E(ANGL)=377.204 | | E(IMPR)=100.537 E(VDW )=13.014 E(CDIH)=34.602 E(NOE )=29.055 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1695.533 E(kin)=778.194 temperature=970.521 | | Etotal =917.339 grad(E)=98.802 E(BOND)=320.622 E(ANGL)=409.471 | | E(IMPR)=108.219 E(VDW )=14.711 E(CDIH)=29.337 E(NOE )=34.978 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1707.028 E(kin)=830.716 temperature=1036.022 | | Etotal =876.312 grad(E)=97.237 E(BOND)=291.945 E(ANGL)=415.075 | | E(IMPR)=99.836 E(VDW )=14.133 E(CDIH)=30.632 E(NOE )=24.690 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1736.048 E(kin)=790.169 temperature=985.455 | | Etotal =945.879 grad(E)=104.296 E(BOND)=292.231 E(ANGL)=466.837 | | E(IMPR)=110.862 E(VDW )=13.544 E(CDIH)=36.402 E(NOE )=26.003 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1739.155 E(kin)=772.428 temperature=963.330 | | Etotal =966.727 grad(E)=106.497 E(BOND)=297.755 E(ANGL)=463.105 | | E(IMPR)=128.025 E(VDW )=14.446 E(CDIH)=43.246 E(NOE )=20.149 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1722.493 E(kin)=858.686 temperature=1070.905 | | Etotal =863.808 grad(E)=95.720 E(BOND)=276.104 E(ANGL)=385.163 | | E(IMPR)=122.414 E(VDW )=13.538 E(CDIH)=40.971 E(NOE )=25.617 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1698.796 E(kin)=828.066 temperature=1032.718 | | Etotal =870.731 grad(E)=96.640 E(BOND)=298.513 E(ANGL)=412.127 | | E(IMPR)=95.204 E(VDW )=14.287 E(CDIH)=30.539 E(NOE )=20.060 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1710.377 E(kin)=774.975 temperature=966.505 | | Etotal =935.403 grad(E)=102.127 E(BOND)=284.468 E(ANGL)=454.198 | | E(IMPR)=133.988 E(VDW )=12.731 E(CDIH)=19.237 E(NOE )=30.781 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1728.537 E(kin)=802.805 temperature=1001.215 | | Etotal =925.732 grad(E)=103.849 E(BOND)=310.798 E(ANGL)=429.207 | | E(IMPR)=125.589 E(VDW )=13.148 E(CDIH)=26.614 E(NOE )=20.376 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1711.567 E(kin)=822.947 temperature=1026.334 | | Etotal =888.620 grad(E)=99.235 E(BOND)=288.025 E(ANGL)=421.575 | | E(IMPR)=119.783 E(VDW )=13.249 E(CDIH)=27.348 E(NOE )=18.640 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1717.787 E(kin)=773.458 temperature=964.614 | | Etotal =944.329 grad(E)=102.741 E(BOND)=307.384 E(ANGL)=453.591 | | E(IMPR)=117.826 E(VDW )=14.132 E(CDIH)=29.039 E(NOE )=22.358 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1707.646 E(kin)=817.077 temperature=1019.013 | | Etotal =890.569 grad(E)=96.685 E(BOND)=312.965 E(ANGL)=411.181 | | E(IMPR)=94.649 E(VDW )=13.597 E(CDIH)=29.667 E(NOE )=28.510 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1706.000 E(kin)=804.098 temperature=1002.827 | | Etotal =901.901 grad(E)=101.736 E(BOND)=272.940 E(ANGL)=429.166 | | E(IMPR)=123.240 E(VDW )=14.546 E(CDIH)=26.463 E(NOE )=35.547 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1711.630 E(kin)=781.119 temperature=974.169 | | Etotal =930.511 grad(E)=100.540 E(BOND)=299.311 E(ANGL)=440.591 | | E(IMPR)=124.740 E(VDW )=15.117 E(CDIH)=30.169 E(NOE )=20.582 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1716.169 E(kin)=794.797 temperature=991.227 | | Etotal =921.372 grad(E)=100.882 E(BOND)=309.859 E(ANGL)=427.125 | | E(IMPR)=110.379 E(VDW )=15.943 E(CDIH)=27.916 E(NOE )=30.150 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1725.491 E(kin)=824.258 temperature=1027.969 | | Etotal =901.233 grad(E)=102.773 E(BOND)=287.881 E(ANGL)=431.757 | | E(IMPR)=107.117 E(VDW )=15.804 E(CDIH)=28.371 E(NOE )=30.303 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1721.412 E(kin)=802.145 temperature=1000.391 | | Etotal =919.267 grad(E)=100.107 E(BOND)=280.942 E(ANGL)=452.321 | | E(IMPR)=102.507 E(VDW )=15.677 E(CDIH)=32.463 E(NOE )=35.357 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1718.706 E(kin)=804.253 temperature=1003.020 | | Etotal =914.452 grad(E)=101.163 E(BOND)=314.608 E(ANGL)=431.914 | | E(IMPR)=92.109 E(VDW )=15.213 E(CDIH)=28.468 E(NOE )=32.140 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1727.110 E(kin)=806.595 temperature=1005.941 | | Etotal =920.515 grad(E)=102.166 E(BOND)=314.834 E(ANGL)=425.759 | | E(IMPR)=102.661 E(VDW )=16.403 E(CDIH)=30.140 E(NOE )=30.717 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1710.472 E(kin)=810.367 temperature=1010.645 | | Etotal =900.105 grad(E)=101.227 E(BOND)=314.206 E(ANGL)=406.641 | | E(IMPR)=109.042 E(VDW )=16.185 E(CDIH)=31.557 E(NOE )=22.474 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1694.915 E(kin)=786.546 temperature=980.937 | | Etotal =908.369 grad(E)=99.314 E(BOND)=327.468 E(ANGL)=412.700 | | E(IMPR)=97.991 E(VDW )=16.372 E(CDIH)=32.269 E(NOE )=21.569 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1700.552 E(kin)=842.852 temperature=1051.158 | | Etotal =857.700 grad(E)=99.728 E(BOND)=297.604 E(ANGL)=386.232 | | E(IMPR)=106.790 E(VDW )=15.868 E(CDIH)=31.470 E(NOE )=19.736 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1717.897 E(kin)=752.355 temperature=938.296 | | Etotal =965.542 grad(E)=109.593 E(BOND)=299.538 E(ANGL)=467.016 | | E(IMPR)=135.453 E(VDW )=16.839 E(CDIH)=29.520 E(NOE )=17.176 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1700.665 E(kin)=847.993 temperature=1057.571 | | Etotal =852.671 grad(E)=98.124 E(BOND)=269.957 E(ANGL)=405.989 | | E(IMPR)=105.052 E(VDW )=17.477 E(CDIH)=29.410 E(NOE )=24.787 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1713.562 E(kin)=748.112 temperature=933.003 | | Etotal =965.450 grad(E)=103.333 E(BOND)=341.354 E(ANGL)=435.081 | | E(IMPR)=108.415 E(VDW )=16.311 E(CDIH)=30.353 E(NOE )=33.936 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1702.476 E(kin)=763.213 temperature=951.837 | | Etotal =939.263 grad(E)=103.276 E(BOND)=336.982 E(ANGL)=441.101 | | E(IMPR)=91.155 E(VDW )=16.438 E(CDIH)=33.968 E(NOE )=19.619 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1721.277 E(kin)=778.668 temperature=971.112 | | Etotal =942.609 grad(E)=101.902 E(BOND)=345.619 E(ANGL)=414.396 | | E(IMPR)=109.117 E(VDW )=16.714 E(CDIH)=38.889 E(NOE )=17.874 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1723.341 E(kin)=846.252 temperature=1055.399 | | Etotal =877.089 grad(E)=99.800 E(BOND)=296.491 E(ANGL)=410.366 | | E(IMPR)=98.184 E(VDW )=16.765 E(CDIH)=40.679 E(NOE )=14.604 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1719.615 E(kin)=801.576 temperature=999.682 | | Etotal =918.039 grad(E)=104.551 E(BOND)=343.437 E(ANGL)=402.219 | | E(IMPR)=79.810 E(VDW )=16.506 E(CDIH)=40.931 E(NOE )=35.136 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1713.302 E(kin)=764.619 temperature=953.591 | | Etotal =948.682 grad(E)=101.265 E(BOND)=330.770 E(ANGL)=420.358 | | E(IMPR)=122.258 E(VDW )=16.244 E(CDIH)=34.252 E(NOE )=24.800 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1722.535 E(kin)=824.993 temperature=1028.885 | | Etotal =897.542 grad(E)=104.133 E(BOND)=313.547 E(ANGL)=420.461 | | E(IMPR)=83.908 E(VDW )=16.806 E(CDIH)=37.104 E(NOE )=25.716 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1717.741 E(kin)=781.861 temperature=975.094 | | Etotal =935.880 grad(E)=101.694 E(BOND)=279.125 E(ANGL)=462.980 | | E(IMPR)=119.101 E(VDW )=16.601 E(CDIH)=36.921 E(NOE )=21.153 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1725.332 E(kin)=764.980 temperature=954.040 | | Etotal =960.352 grad(E)=103.702 E(BOND)=328.850 E(ANGL)=445.440 | | E(IMPR)=104.923 E(VDW )=16.982 E(CDIH)=42.453 E(NOE )=21.704 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1718.474 E(kin)=846.716 temperature=1055.978 | | Etotal =871.758 grad(E)=101.277 E(BOND)=264.434 E(ANGL)=433.964 | | E(IMPR)=96.184 E(VDW )=16.721 E(CDIH)=37.889 E(NOE )=22.565 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1740.711 E(kin)=837.793 temperature=1044.850 | | Etotal =902.918 grad(E)=104.707 E(BOND)=278.891 E(ANGL)=420.635 | | E(IMPR)=113.656 E(VDW )=16.109 E(CDIH)=44.812 E(NOE )=28.815 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1719.445 E(kin)=792.034 temperature=987.780 | | Etotal =927.412 grad(E)=102.306 E(BOND)=318.776 E(ANGL)=420.013 | | E(IMPR)=103.671 E(VDW )=16.916 E(CDIH)=47.460 E(NOE )=20.576 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1722.747 E(kin)=776.604 temperature=968.538 | | Etotal =946.142 grad(E)=106.428 E(BOND)=309.419 E(ANGL)=424.643 | | E(IMPR)=137.121 E(VDW )=15.809 E(CDIH)=37.260 E(NOE )=21.891 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1716.619 E(kin)=847.303 temperature=1056.709 | | Etotal =869.317 grad(E)=98.463 E(BOND)=268.734 E(ANGL)=397.213 | | E(IMPR)=125.919 E(VDW )=15.546 E(CDIH)=36.359 E(NOE )=25.547 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3045.340 E(kin)=836.266 temperature=1042.944 | | Etotal =2209.074 grad(E)=111.314 E(BOND)=275.421 E(ANGL)=404.371 | | E(IMPR)=127.591 E(VDW )=10.069 E(CDIH)=1367.655 E(NOE )=23.965 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1545.878 E(kin)=757.922 temperature=945.238 | | Etotal =787.956 grad(E)=70.394 E(BOND)=146.521 E(ANGL)=364.702 | | E(IMPR)=94.885 E(VDW )=15.948 E(CDIH)=95.089 E(NOE )=70.811 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994987 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1551.506 E(kin)=757.922 temperature=945.238 | | Etotal =793.584 grad(E)=70.392 E(BOND)=146.521 E(ANGL)=364.702 | | E(IMPR)=94.885 E(VDW )=21.576 E(CDIH)=95.089 E(NOE )=70.811 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1393.639 E(kin)=746.904 temperature=931.497 | | Etotal =646.735 grad(E)=70.055 E(BOND)=151.660 E(ANGL)=297.706 | | E(IMPR)=78.552 E(VDW )=12.304 E(CDIH)=13.417 E(NOE )=93.096 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03500 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1397.691 E(kin)=746.904 temperature=931.497 | | Etotal =650.787 grad(E)=70.058 E(BOND)=151.660 E(ANGL)=297.706 | | E(IMPR)=78.552 E(VDW )=16.356 E(CDIH)=13.417 E(NOE )=93.096 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1438.162 E(kin)=687.466 temperature=857.369 | | Etotal =750.697 grad(E)=71.126 E(BOND)=182.043 E(ANGL)=333.030 | | E(IMPR)=73.359 E(VDW )=20.982 E(CDIH)=31.764 E(NOE )=109.520 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00867 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1445.210 E(kin)=687.466 temperature=857.369 | | Etotal =757.744 grad(E)=71.130 E(BOND)=182.043 E(ANGL)=333.030 | | E(IMPR)=73.359 E(VDW )=28.030 E(CDIH)=31.764 E(NOE )=109.520 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1376.507 E(kin)=646.955 temperature=806.846 | | Etotal =729.553 grad(E)=73.026 E(BOND)=190.572 E(ANGL)=300.272 | | E(IMPR)=65.841 E(VDW )=38.764 E(CDIH)=54.858 E(NOE )=79.244 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00856 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1390.172 E(kin)=646.955 temperature=806.846 | | Etotal =743.218 grad(E)=73.030 E(BOND)=190.572 E(ANGL)=300.272 | | E(IMPR)=65.841 E(VDW )=52.429 E(CDIH)=54.858 E(NOE )=79.244 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1235.789 E(kin)=597.938 temperature=745.715 | | Etotal =637.851 grad(E)=69.807 E(BOND)=174.877 E(ANGL)=267.070 | | E(IMPR)=72.884 E(VDW )=22.847 E(CDIH)=25.331 E(NOE )=74.843 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994287 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1242.857 E(kin)=597.938 temperature=745.715 | | Etotal =644.919 grad(E)=69.812 E(BOND)=174.877 E(ANGL)=267.070 | | E(IMPR)=72.884 E(VDW )=29.915 E(CDIH)=25.331 E(NOE )=74.843 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1223.426 E(kin)=565.456 temperature=705.206 | | Etotal =657.969 grad(E)=71.345 E(BOND)=184.080 E(ANGL)=272.166 | | E(IMPR)=78.725 E(VDW )=27.143 E(CDIH)=37.373 E(NOE )=58.483 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00744 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1231.748 E(kin)=565.456 temperature=705.206 | | Etotal =666.292 grad(E)=71.354 E(BOND)=184.080 E(ANGL)=272.166 | | E(IMPR)=78.725 E(VDW )=35.466 E(CDIH)=37.373 E(NOE )=58.483 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1127.562 E(kin)=527.099 temperature=657.368 | | Etotal =600.463 grad(E)=70.543 E(BOND)=142.532 E(ANGL)=266.904 | | E(IMPR)=68.817 E(VDW )=31.384 E(CDIH)=30.233 E(NOE )=60.594 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01134 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1137.007 E(kin)=527.099 temperature=657.368 | | Etotal =609.909 grad(E)=70.544 E(BOND)=142.532 E(ANGL)=266.904 | | E(IMPR)=68.817 E(VDW )=40.829 E(CDIH)=30.233 E(NOE )=60.594 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1046.601 E(kin)=462.381 temperature=576.656 | | Etotal =584.220 grad(E)=67.608 E(BOND)=175.892 E(ANGL)=222.983 | | E(IMPR)=65.314 E(VDW )=29.392 E(CDIH)=25.097 E(NOE )=65.543 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961093 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1054.386 E(kin)=462.381 temperature=576.656 | | Etotal =592.005 grad(E)=67.623 E(BOND)=175.892 E(ANGL)=222.983 | | E(IMPR)=65.314 E(VDW )=37.177 E(CDIH)=25.097 E(NOE )=65.543 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=965.898 E(kin)=450.731 temperature=562.126 | | Etotal =515.167 grad(E)=65.457 E(BOND)=143.333 E(ANGL)=200.458 | | E(IMPR)=50.430 E(VDW )=30.680 E(CDIH)=29.780 E(NOE )=60.485 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02205 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=973.849 E(kin)=450.731 temperature=562.126 | | Etotal =523.118 grad(E)=65.467 E(BOND)=143.333 E(ANGL)=200.458 | | E(IMPR)=50.430 E(VDW )=38.631 E(CDIH)=29.780 E(NOE )=60.485 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=900.705 E(kin)=406.583 temperature=507.067 | | Etotal =494.122 grad(E)=64.931 E(BOND)=123.534 E(ANGL)=221.562 | | E(IMPR)=46.705 E(VDW )=27.798 E(CDIH)=14.907 E(NOE )=59.616 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01413 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=906.914 E(kin)=406.583 temperature=507.067 | | Etotal =500.332 grad(E)=64.932 E(BOND)=123.534 E(ANGL)=221.562 | | E(IMPR)=46.705 E(VDW )=34.007 E(CDIH)=14.907 E(NOE )=59.616 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=825.202 E(kin)=352.587 temperature=439.727 | | Etotal =472.615 grad(E)=61.399 E(BOND)=112.094 E(ANGL)=189.608 | | E(IMPR)=50.834 E(VDW )=28.988 E(CDIH)=24.763 E(NOE )=66.328 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977170 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=830.346 E(kin)=352.587 temperature=439.727 | | Etotal =477.759 grad(E)=61.410 E(BOND)=112.094 E(ANGL)=189.608 | | E(IMPR)=50.834 E(VDW )=34.131 E(CDIH)=24.763 E(NOE )=66.328 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=755.824 E(kin)=320.872 temperature=400.174 | | Etotal =434.952 grad(E)=58.245 E(BOND)=102.403 E(ANGL)=181.248 | | E(IMPR)=36.669 E(VDW )=33.495 E(CDIH)=25.120 E(NOE )=56.017 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00043 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=761.993 E(kin)=320.872 temperature=400.174 | | Etotal =441.121 grad(E)=58.263 E(BOND)=102.403 E(ANGL)=181.248 | | E(IMPR)=36.669 E(VDW )=39.664 E(CDIH)=25.120 E(NOE )=56.017 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=669.212 E(kin)=294.276 temperature=367.005 | | Etotal =374.936 grad(E)=54.255 E(BOND)=100.247 E(ANGL)=141.966 | | E(IMPR)=32.245 E(VDW )=19.974 E(CDIH)=23.886 E(NOE )=56.617 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04858 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=673.142 E(kin)=294.276 temperature=367.005 | | Etotal =378.866 grad(E)=54.263 E(BOND)=100.247 E(ANGL)=141.966 | | E(IMPR)=32.245 E(VDW )=23.904 E(CDIH)=23.886 E(NOE )=56.617 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=591.168 E(kin)=236.231 temperature=294.615 | | Etotal =354.936 grad(E)=52.514 E(BOND)=74.244 E(ANGL)=133.096 | | E(IMPR)=42.477 E(VDW )=23.383 E(CDIH)=36.443 E(NOE )=45.294 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982049 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=594.059 E(kin)=236.231 temperature=294.615 | | Etotal =357.828 grad(E)=52.524 E(BOND)=74.244 E(ANGL)=133.096 | | E(IMPR)=42.477 E(VDW )=26.275 E(CDIH)=36.443 E(NOE )=45.294 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=509.306 E(kin)=194.315 temperature=242.339 | | Etotal =314.991 grad(E)=47.004 E(BOND)=74.185 E(ANGL)=106.542 | | E(IMPR)=30.458 E(VDW )=21.563 E(CDIH)=35.384 E(NOE )=46.859 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969357 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=510.700 E(kin)=194.315 temperature=242.339 | | Etotal =316.385 grad(E)=47.004 E(BOND)=74.185 E(ANGL)=106.542 | | E(IMPR)=30.458 E(VDW )=22.957 E(CDIH)=35.384 E(NOE )=46.859 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=434.082 E(kin)=159.377 temperature=198.766 | | Etotal =274.705 grad(E)=44.126 E(BOND)=59.052 E(ANGL)=94.839 | | E(IMPR)=26.519 E(VDW )=15.645 E(CDIH)=30.864 E(NOE )=47.787 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993831 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=433.963 E(kin)=159.377 temperature=198.766 | | Etotal =274.586 grad(E)=44.099 E(BOND)=59.052 E(ANGL)=94.839 | | E(IMPR)=26.519 E(VDW )=15.526 E(CDIH)=30.864 E(NOE )=47.787 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=358.066 E(kin)=118.306 temperature=147.545 | | Etotal =239.760 grad(E)=38.484 E(BOND)=48.585 E(ANGL)=78.379 | | E(IMPR)=17.413 E(VDW )=14.039 E(CDIH)=16.308 E(NOE )=65.036 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983632 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=357.689 E(kin)=118.306 temperature=147.545 | | Etotal =239.383 grad(E)=38.490 E(BOND)=48.585 E(ANGL)=78.379 | | E(IMPR)=17.413 E(VDW )=13.663 E(CDIH)=16.308 E(NOE )=65.036 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=269.816 E(kin)=78.256 temperature=97.597 | | Etotal =191.559 grad(E)=31.913 E(BOND)=35.057 E(ANGL)=58.563 | | E(IMPR)=11.728 E(VDW )=6.613 E(CDIH)=29.889 E(NOE )=49.709 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975971 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =137.378 grad(E)=3.072 E(BOND)=5.145 E(ANGL)=21.665 | | E(IMPR)=3.200 E(VDW )=27.682 E(CDIH)=30.301 E(NOE )=49.386 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =132.133 grad(E)=1.709 E(BOND)=5.207 E(ANGL)=19.871 | | E(IMPR)=2.702 E(VDW )=25.859 E(CDIH)=30.297 E(NOE )=48.197 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =130.101 grad(E)=1.279 E(BOND)=4.928 E(ANGL)=19.025 | | E(IMPR)=2.593 E(VDW )=24.870 E(CDIH)=30.198 E(NOE )=48.487 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =129.041 grad(E)=0.817 E(BOND)=4.671 E(ANGL)=18.775 | | E(IMPR)=2.689 E(VDW )=24.116 E(CDIH)=29.475 E(NOE )=49.315 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =128.194 grad(E)=0.990 E(BOND)=4.491 E(ANGL)=18.749 | | E(IMPR)=2.807 E(VDW )=24.102 E(CDIH)=28.671 E(NOE )=49.374 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =127.216 grad(E)=1.190 E(BOND)=4.621 E(ANGL)=18.725 | | E(IMPR)=2.795 E(VDW )=23.951 E(CDIH)=28.183 E(NOE )=48.940 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =126.084 grad(E)=1.214 E(BOND)=4.555 E(ANGL)=19.007 | | E(IMPR)=2.645 E(VDW )=23.636 E(CDIH)=28.161 E(NOE )=48.079 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =124.886 grad(E)=1.677 E(BOND)=4.356 E(ANGL)=18.981 | | E(IMPR)=2.425 E(VDW )=22.671 E(CDIH)=28.144 E(NOE )=48.310 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =124.103 grad(E)=0.921 E(BOND)=4.376 E(ANGL)=18.821 | | E(IMPR)=2.424 E(VDW )=22.336 E(CDIH)=27.522 E(NOE )=48.624 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =123.346 grad(E)=0.945 E(BOND)=4.323 E(ANGL)=18.569 | | E(IMPR)=2.354 E(VDW )=21.849 E(CDIH)=27.099 E(NOE )=49.152 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =122.810 grad(E)=0.807 E(BOND)=4.080 E(ANGL)=18.072 | | E(IMPR)=2.408 E(VDW )=21.852 E(CDIH)=26.899 E(NOE )=49.498 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =122.412 grad(E)=0.488 E(BOND)=3.911 E(ANGL)=17.868 | | E(IMPR)=2.369 E(VDW )=21.828 E(CDIH)=26.776 E(NOE )=49.660 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =122.064 grad(E)=0.688 E(BOND)=4.027 E(ANGL)=18.006 | | E(IMPR)=2.408 E(VDW )=21.897 E(CDIH)=26.639 E(NOE )=49.086 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =121.566 grad(E)=0.746 E(BOND)=4.232 E(ANGL)=18.606 | | E(IMPR)=2.514 E(VDW )=20.926 E(CDIH)=26.445 E(NOE )=48.844 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =121.007 grad(E)=0.869 E(BOND)=4.402 E(ANGL)=18.916 | | E(IMPR)=2.539 E(VDW )=20.304 E(CDIH)=26.555 E(NOE )=48.292 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =120.490 grad(E)=0.835 E(BOND)=4.221 E(ANGL)=18.591 | | E(IMPR)=2.534 E(VDW )=20.051 E(CDIH)=27.034 E(NOE )=48.058 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =120.198 grad(E)=0.432 E(BOND)=4.100 E(ANGL)=18.256 | | E(IMPR)=2.459 E(VDW )=19.810 E(CDIH)=27.059 E(NOE )=48.514 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =119.944 grad(E)=0.522 E(BOND)=4.021 E(ANGL)=17.874 | | E(IMPR)=2.365 E(VDW )=19.763 E(CDIH)=26.838 E(NOE )=49.083 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =119.651 grad(E)=0.636 E(BOND)=4.002 E(ANGL)=17.681 | | E(IMPR)=2.400 E(VDW )=19.575 E(CDIH)=26.858 E(NOE )=49.134 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =119.394 grad(E)=0.352 E(BOND)=4.013 E(ANGL)=17.805 | | E(IMPR)=2.470 E(VDW )=19.494 E(CDIH)=26.663 E(NOE )=48.948 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =119.162 grad(E)=0.519 E(BOND)=4.109 E(ANGL)=17.693 | | E(IMPR)=2.495 E(VDW )=19.446 E(CDIH)=26.039 E(NOE )=49.379 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =118.901 grad(E)=0.460 E(BOND)=3.900 E(ANGL)=17.693 | | E(IMPR)=2.507 E(VDW )=19.284 E(CDIH)=25.689 E(NOE )=49.827 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =118.710 grad(E)=0.501 E(BOND)=3.838 E(ANGL)=17.588 | | E(IMPR)=2.495 E(VDW )=19.113 E(CDIH)=25.481 E(NOE )=50.193 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =118.455 grad(E)=0.552 E(BOND)=3.885 E(ANGL)=17.481 | | E(IMPR)=2.374 E(VDW )=19.275 E(CDIH)=25.247 E(NOE )=50.193 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =118.246 grad(E)=0.456 E(BOND)=4.022 E(ANGL)=17.527 | | E(IMPR)=2.360 E(VDW )=19.410 E(CDIH)=25.311 E(NOE )=49.616 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =118.049 grad(E)=0.453 E(BOND)=4.052 E(ANGL)=17.425 | | E(IMPR)=2.333 E(VDW )=19.425 E(CDIH)=25.028 E(NOE )=49.787 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =117.864 grad(E)=0.435 E(BOND)=3.933 E(ANGL)=17.258 | | E(IMPR)=2.321 E(VDW )=19.423 E(CDIH)=24.962 E(NOE )=49.967 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =117.720 grad(E)=0.322 E(BOND)=4.042 E(ANGL)=17.114 | | E(IMPR)=2.364 E(VDW )=19.319 E(CDIH)=25.095 E(NOE )=49.785 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =117.575 grad(E)=0.423 E(BOND)=4.026 E(ANGL)=17.203 | | E(IMPR)=2.323 E(VDW )=19.075 E(CDIH)=25.012 E(NOE )=49.936 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =117.429 grad(E)=0.406 E(BOND)=3.900 E(ANGL)=17.260 | | E(IMPR)=2.277 E(VDW )=18.918 E(CDIH)=24.937 E(NOE )=50.138 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =117.295 grad(E)=0.401 E(BOND)=3.880 E(ANGL)=17.459 | | E(IMPR)=2.320 E(VDW )=18.710 E(CDIH)=24.978 E(NOE )=49.949 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =117.144 grad(E)=0.427 E(BOND)=3.903 E(ANGL)=17.457 | | E(IMPR)=2.301 E(VDW )=18.900 E(CDIH)=24.951 E(NOE )=49.631 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =117.022 grad(E)=0.389 E(BOND)=3.943 E(ANGL)=17.379 | | E(IMPR)=2.317 E(VDW )=18.968 E(CDIH)=24.763 E(NOE )=49.652 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =116.863 grad(E)=0.378 E(BOND)=3.887 E(ANGL)=17.231 | | E(IMPR)=2.301 E(VDW )=18.823 E(CDIH)=24.808 E(NOE )=49.813 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =116.709 grad(E)=0.386 E(BOND)=3.857 E(ANGL)=16.967 | | E(IMPR)=2.319 E(VDW )=18.708 E(CDIH)=24.669 E(NOE )=50.189 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =116.552 grad(E)=0.409 E(BOND)=3.831 E(ANGL)=17.102 | | E(IMPR)=2.271 E(VDW )=18.586 E(CDIH)=24.655 E(NOE )=50.107 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =116.356 grad(E)=0.566 E(BOND)=3.742 E(ANGL)=17.318 | | E(IMPR)=2.309 E(VDW )=18.388 E(CDIH)=24.652 E(NOE )=49.947 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =116.114 grad(E)=0.494 E(BOND)=3.863 E(ANGL)=17.372 | | E(IMPR)=2.302 E(VDW )=18.102 E(CDIH)=24.493 E(NOE )=49.983 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =115.965 grad(E)=0.458 E(BOND)=3.855 E(ANGL)=17.324 | | E(IMPR)=2.284 E(VDW )=18.085 E(CDIH)=24.297 E(NOE )=50.119 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =115.813 grad(E)=0.488 E(BOND)=3.797 E(ANGL)=16.996 | | E(IMPR)=2.315 E(VDW )=18.140 E(CDIH)=24.262 E(NOE )=50.302 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.899 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.899 E(NOE)= 32.461 NOEPRI: RMS diff. = 0.074, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.074, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.741436E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -49.956 Energy= 0.031 C= 1.000 Equil= -70.065 Delta= -10.109 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 165.766 Energy= 0.022 C= 1.000 Equil= 147.356 Delta= -8.410 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.779 Energy= 0.060 C= 1.000 Equil= -31.762 Delta= -13.983 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 4.073 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 4.07346 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.373631E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.474 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.474314 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.326 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.326037 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_61.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_61.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 62.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 854209061. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.20856 -0.17969 -0.03125 ang. mom. [amu A/ps] : -5133.84056 -55337.34919 47884.16887 kin. ener. [Kcal/mol] : 2.46765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1570.196 E(kin)=790.668 temperature=986.078 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1997.592 E(kin)=783.258 temperature=976.836 | | Etotal =1214.334 grad(E)=59.181 E(BOND)=217.019 E(ANGL)=433.222 | | E(IMPR)=105.167 E(VDW )=10.735 E(CDIH)=151.838 E(NOE )=296.353 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1924.199 E(kin)=851.446 temperature=1061.876 | | Etotal =1072.754 grad(E)=53.394 E(BOND)=187.455 E(ANGL)=389.070 | | E(IMPR)=99.728 E(VDW )=13.363 E(CDIH)=111.548 E(NOE )=271.589 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1865.595 E(kin)=785.031 temperature=979.047 | | Etotal =1080.564 grad(E)=57.454 E(BOND)=223.505 E(ANGL)=412.151 | | E(IMPR)=109.061 E(VDW )=14.148 E(CDIH)=101.859 E(NOE )=219.839 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1771.426 E(kin)=804.040 temperature=1002.754 | | Etotal =967.386 grad(E)=54.462 E(BOND)=205.218 E(ANGL)=359.599 | | E(IMPR)=109.911 E(VDW )=14.760 E(CDIH)=80.262 E(NOE )=197.636 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1715.434 E(kin)=821.682 temperature=1024.757 | | Etotal =893.752 grad(E)=51.556 E(BOND)=190.280 E(ANGL)=332.671 | | E(IMPR)=80.374 E(VDW )=15.389 E(CDIH)=84.782 E(NOE )=190.256 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1712.289 E(kin)=796.635 temperature=993.520 | | Etotal =915.654 grad(E)=53.568 E(BOND)=188.477 E(ANGL)=384.328 | | E(IMPR)=78.569 E(VDW )=17.566 E(CDIH)=81.362 E(NOE )=165.352 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1622.548 E(kin)=791.267 temperature=986.824 | | Etotal =831.281 grad(E)=52.595 E(BOND)=184.254 E(ANGL)=322.202 | | E(IMPR)=80.728 E(VDW )=17.697 E(CDIH)=98.998 E(NOE )=127.403 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1648.938 E(kin)=818.696 temperature=1021.033 | | Etotal =830.242 grad(E)=52.819 E(BOND)=206.343 E(ANGL)=371.633 | | E(IMPR)=91.985 E(VDW )=15.425 E(CDIH)=52.958 E(NOE )=91.898 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1456.259 E(kin)=790.867 temperature=986.325 | | Etotal =665.392 grad(E)=51.165 E(BOND)=170.406 E(ANGL)=316.305 | | E(IMPR)=64.202 E(VDW )=13.868 E(CDIH)=62.876 E(NOE )=37.734 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1521.489 E(kin)=792.768 temperature=988.696 | | Etotal =728.721 grad(E)=50.127 E(BOND)=190.371 E(ANGL)=365.797 | | E(IMPR)=71.992 E(VDW )=13.127 E(CDIH)=46.667 E(NOE )=40.766 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1456.492 E(kin)=796.198 temperature=992.974 | | Etotal =660.295 grad(E)=50.963 E(BOND)=166.655 E(ANGL)=323.836 | | E(IMPR)=85.608 E(VDW )=14.566 E(CDIH)=39.248 E(NOE )=30.383 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1466.082 E(kin)=813.498 temperature=1014.550 | | Etotal =652.584 grad(E)=52.147 E(BOND)=174.836 E(ANGL)=304.032 | | E(IMPR)=79.500 E(VDW )=19.315 E(CDIH)=32.307 E(NOE )=42.593 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1464.588 E(kin)=780.174 temperature=972.990 | | Etotal =684.414 grad(E)=51.175 E(BOND)=161.273 E(ANGL)=339.340 | | E(IMPR)=83.313 E(VDW )=20.975 E(CDIH)=50.716 E(NOE )=28.797 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1486.364 E(kin)=805.869 temperature=1005.035 | | Etotal =680.495 grad(E)=50.147 E(BOND)=188.027 E(ANGL)=303.914 | | E(IMPR)=83.279 E(VDW )=21.629 E(CDIH)=66.008 E(NOE )=17.637 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1514.565 E(kin)=785.529 temperature=979.669 | | Etotal =729.035 grad(E)=52.458 E(BOND)=180.321 E(ANGL)=367.339 | | E(IMPR)=79.423 E(VDW )=25.548 E(CDIH)=54.426 E(NOE )=21.977 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1529.564 E(kin)=755.113 temperature=941.735 | | Etotal =774.451 grad(E)=52.730 E(BOND)=167.051 E(ANGL)=429.751 | | E(IMPR)=91.957 E(VDW )=25.857 E(CDIH)=47.578 E(NOE )=12.257 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1538.814 E(kin)=793.196 temperature=989.230 | | Etotal =745.618 grad(E)=55.156 E(BOND)=177.260 E(ANGL)=376.966 | | E(IMPR)=76.897 E(VDW )=25.165 E(CDIH)=63.225 E(NOE )=26.104 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1572.423 E(kin)=775.973 temperature=967.750 | | Etotal =796.451 grad(E)=54.335 E(BOND)=195.306 E(ANGL)=406.416 | | E(IMPR)=93.078 E(VDW )=28.348 E(CDIH)=52.960 E(NOE )=20.342 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1537.544 E(kin)=811.242 temperature=1011.736 | | Etotal =726.302 grad(E)=54.464 E(BOND)=199.744 E(ANGL)=342.968 | | E(IMPR)=81.915 E(VDW )=29.011 E(CDIH)=42.527 E(NOE )=30.138 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1508.059 E(kin)=792.223 temperature=988.017 | | Etotal =715.836 grad(E)=52.885 E(BOND)=190.448 E(ANGL)=333.904 | | E(IMPR)=79.721 E(VDW )=32.094 E(CDIH)=57.332 E(NOE )=22.337 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1593.970 E(kin)=787.036 temperature=981.548 | | Etotal =806.934 grad(E)=56.812 E(BOND)=194.769 E(ANGL)=363.732 | | E(IMPR)=113.327 E(VDW )=30.557 E(CDIH)=66.610 E(NOE )=37.939 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1542.273 E(kin)=799.022 temperature=996.496 | | Etotal =743.252 grad(E)=54.184 E(BOND)=196.142 E(ANGL)=339.603 | | E(IMPR)=96.678 E(VDW )=29.079 E(CDIH)=61.482 E(NOE )=20.268 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1525.464 E(kin)=816.500 temperature=1018.294 | | Etotal =708.964 grad(E)=52.916 E(BOND)=193.682 E(ANGL)=319.956 | | E(IMPR)=107.206 E(VDW )=26.658 E(CDIH)=52.576 E(NOE )=8.886 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1559.897 E(kin)=831.413 temperature=1036.893 | | Etotal =728.484 grad(E)=52.357 E(BOND)=185.355 E(ANGL)=342.034 | | E(IMPR)=95.386 E(VDW )=25.428 E(CDIH)=60.632 E(NOE )=19.648 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1574.978 E(kin)=834.290 temperature=1040.480 | | Etotal =740.688 grad(E)=52.349 E(BOND)=169.770 E(ANGL)=348.484 | | E(IMPR)=94.569 E(VDW )=27.324 E(CDIH)=75.412 E(NOE )=25.130 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1552.201 E(kin)=815.994 temperature=1017.662 | | Etotal =736.208 grad(E)=54.300 E(BOND)=196.071 E(ANGL)=353.469 | | E(IMPR)=83.797 E(VDW )=29.522 E(CDIH)=58.652 E(NOE )=14.696 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1573.373 E(kin)=831.375 temperature=1036.845 | | Etotal =741.998 grad(E)=54.585 E(BOND)=207.111 E(ANGL)=333.622 | | E(IMPR)=85.033 E(VDW )=33.733 E(CDIH)=57.381 E(NOE )=25.118 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1541.006 E(kin)=773.043 temperature=964.096 | | Etotal =767.963 grad(E)=55.751 E(BOND)=203.308 E(ANGL)=361.861 | | E(IMPR)=88.455 E(VDW )=38.065 E(CDIH)=62.897 E(NOE )=13.376 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1561.453 E(kin)=757.258 temperature=944.410 | | Etotal =804.195 grad(E)=58.466 E(BOND)=229.394 E(ANGL)=360.236 | | E(IMPR)=88.125 E(VDW )=39.665 E(CDIH)=63.937 E(NOE )=22.837 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1575.050 E(kin)=802.127 temperature=1000.368 | | Etotal =772.924 grad(E)=55.601 E(BOND)=210.335 E(ANGL)=332.049 | | E(IMPR)=99.174 E(VDW )=42.029 E(CDIH)=56.860 E(NOE )=32.477 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1606.073 E(kin)=811.170 temperature=1011.647 | | Etotal =794.903 grad(E)=55.541 E(BOND)=243.758 E(ANGL)=351.490 | | E(IMPR)=88.212 E(VDW )=42.002 E(CDIH)=52.149 E(NOE )=17.292 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1524.586 E(kin)=772.543 temperature=963.473 | | Etotal =752.043 grad(E)=55.459 E(BOND)=170.832 E(ANGL)=397.705 | | E(IMPR)=70.726 E(VDW )=41.781 E(CDIH)=50.089 E(NOE )=20.910 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1562.419 E(kin)=783.982 temperature=977.739 | | Etotal =778.437 grad(E)=54.359 E(BOND)=213.390 E(ANGL)=327.723 | | E(IMPR)=111.984 E(VDW )=41.861 E(CDIH)=57.638 E(NOE )=25.840 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1583.674 E(kin)=800.707 temperature=998.597 | | Etotal =782.967 grad(E)=57.120 E(BOND)=212.001 E(ANGL)=349.309 | | E(IMPR)=108.492 E(VDW )=41.876 E(CDIH)=51.806 E(NOE )=19.484 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1606.825 E(kin)=834.015 temperature=1040.138 | | Etotal =772.810 grad(E)=55.067 E(BOND)=203.211 E(ANGL)=354.013 | | E(IMPR)=102.626 E(VDW )=40.785 E(CDIH)=56.911 E(NOE )=15.264 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1593.109 E(kin)=789.853 temperature=985.061 | | Etotal =803.256 grad(E)=55.277 E(BOND)=209.601 E(ANGL)=392.258 | | E(IMPR)=80.970 E(VDW )=42.782 E(CDIH)=68.795 E(NOE )=8.851 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1598.170 E(kin)=792.834 temperature=988.779 | | Etotal =805.335 grad(E)=54.993 E(BOND)=225.267 E(ANGL)=363.012 | | E(IMPR)=94.194 E(VDW )=41.251 E(CDIH)=56.762 E(NOE )=24.849 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1649.478 E(kin)=821.527 temperature=1024.563 | | Etotal =827.951 grad(E)=58.427 E(BOND)=253.370 E(ANGL)=360.940 | | E(IMPR)=93.293 E(VDW )=39.097 E(CDIH)=49.481 E(NOE )=31.769 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1628.666 E(kin)=793.337 temperature=989.406 | | Etotal =835.329 grad(E)=54.810 E(BOND)=226.962 E(ANGL)=403.152 | | E(IMPR)=85.642 E(VDW )=36.994 E(CDIH)=45.424 E(NOE )=37.155 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1615.165 E(kin)=790.900 temperature=986.367 | | Etotal =824.265 grad(E)=57.694 E(BOND)=242.533 E(ANGL)=343.624 | | E(IMPR)=107.985 E(VDW )=37.272 E(CDIH)=57.715 E(NOE )=35.135 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1578.538 E(kin)=874.053 temperature=1090.070 | | Etotal =704.485 grad(E)=53.612 E(BOND)=200.207 E(ANGL)=321.581 | | E(IMPR)=78.337 E(VDW )=38.038 E(CDIH)=52.658 E(NOE )=13.665 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1655.542 E(kin)=802.204 temperature=1000.464 | | Etotal =853.338 grad(E)=54.096 E(BOND)=203.364 E(ANGL)=426.196 | | E(IMPR)=96.266 E(VDW )=36.223 E(CDIH)=60.324 E(NOE )=30.966 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1622.887 E(kin)=813.546 temperature=1014.610 | | Etotal =809.340 grad(E)=58.538 E(BOND)=225.517 E(ANGL)=368.042 | | E(IMPR)=86.635 E(VDW )=35.303 E(CDIH)=58.109 E(NOE )=35.734 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1657.012 E(kin)=780.035 temperature=972.817 | | Etotal =876.977 grad(E)=61.576 E(BOND)=238.484 E(ANGL)=433.884 | | E(IMPR)=72.664 E(VDW )=34.568 E(CDIH)=69.966 E(NOE )=27.411 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1633.154 E(kin)=798.327 temperature=995.630 | | Etotal =834.827 grad(E)=58.876 E(BOND)=251.170 E(ANGL)=359.268 | | E(IMPR)=95.908 E(VDW )=36.264 E(CDIH)=61.917 E(NOE )=30.298 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1651.345 E(kin)=803.268 temperature=1001.791 | | Etotal =848.077 grad(E)=57.046 E(BOND)=222.568 E(ANGL)=408.966 | | E(IMPR)=90.412 E(VDW )=36.178 E(CDIH)=61.219 E(NOE )=28.733 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1601.320 E(kin)=784.022 temperature=977.789 | | Etotal =817.298 grad(E)=61.652 E(BOND)=232.881 E(ANGL)=353.554 | | E(IMPR)=112.003 E(VDW )=38.559 E(CDIH)=70.330 E(NOE )=9.973 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1629.216 E(kin)=777.363 temperature=969.484 | | Etotal =851.853 grad(E)=61.015 E(BOND)=229.503 E(ANGL)=398.533 | | E(IMPR)=93.828 E(VDW )=42.297 E(CDIH)=73.003 E(NOE )=14.689 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1612.577 E(kin)=813.718 temperature=1014.824 | | Etotal =798.859 grad(E)=59.468 E(BOND)=230.259 E(ANGL)=342.161 | | E(IMPR)=97.326 E(VDW )=40.249 E(CDIH)=71.937 E(NOE )=16.928 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1631.134 E(kin)=768.671 temperature=958.644 | | Etotal =862.463 grad(E)=60.534 E(BOND)=238.149 E(ANGL)=384.034 | | E(IMPR)=102.765 E(VDW )=38.472 E(CDIH)=72.272 E(NOE )=26.770 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1636.928 E(kin)=811.956 temperature=1012.627 | | Etotal =824.971 grad(E)=60.739 E(BOND)=249.285 E(ANGL)=344.365 | | E(IMPR)=96.953 E(VDW )=37.406 E(CDIH)=74.431 E(NOE )=22.531 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1624.398 E(kin)=782.080 temperature=975.367 | | Etotal =842.317 grad(E)=60.144 E(BOND)=225.574 E(ANGL)=398.225 | | E(IMPR)=75.979 E(VDW )=36.826 E(CDIH)=79.581 E(NOE )=26.132 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1619.964 E(kin)=796.066 temperature=992.810 | | Etotal =823.898 grad(E)=59.173 E(BOND)=228.091 E(ANGL)=365.126 | | E(IMPR)=88.070 E(VDW )=38.490 E(CDIH)=81.061 E(NOE )=23.061 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1648.092 E(kin)=788.455 temperature=983.317 | | Etotal =859.637 grad(E)=59.959 E(BOND)=204.369 E(ANGL)=407.339 | | E(IMPR)=94.284 E(VDW )=41.116 E(CDIH)=85.269 E(NOE )=27.259 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1645.524 E(kin)=804.821 temperature=1003.728 | | Etotal =840.703 grad(E)=60.391 E(BOND)=234.707 E(ANGL)=387.056 | | E(IMPR)=76.684 E(VDW )=39.918 E(CDIH)=86.981 E(NOE )=15.356 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1635.249 E(kin)=810.397 temperature=1010.683 | | Etotal =824.852 grad(E)=58.589 E(BOND)=235.831 E(ANGL)=349.498 | | E(IMPR)=97.736 E(VDW )=39.115 E(CDIH)=80.532 E(NOE )=22.141 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1636.184 E(kin)=777.632 temperature=969.819 | | Etotal =858.552 grad(E)=59.850 E(BOND)=234.467 E(ANGL)=372.062 | | E(IMPR)=108.431 E(VDW )=35.780 E(CDIH)=86.297 E(NOE )=21.515 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1653.105 E(kin)=775.917 temperature=967.680 | | Etotal =877.188 grad(E)=63.226 E(BOND)=259.731 E(ANGL)=376.155 | | E(IMPR)=105.412 E(VDW )=33.612 E(CDIH)=85.473 E(NOE )=16.805 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1681.559 E(kin)=796.824 temperature=993.755 | | Etotal =884.735 grad(E)=61.795 E(BOND)=240.683 E(ANGL)=407.072 | | E(IMPR)=99.530 E(VDW )=29.886 E(CDIH)=81.672 E(NOE )=25.892 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1635.491 E(kin)=787.999 temperature=982.748 | | Etotal =847.492 grad(E)=61.120 E(BOND)=256.914 E(ANGL)=375.328 | | E(IMPR)=92.621 E(VDW )=26.685 E(CDIH)=72.535 E(NOE )=23.409 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1590.896 E(kin)=838.500 temperature=1045.731 | | Etotal =752.396 grad(E)=57.996 E(BOND)=224.434 E(ANGL)=339.011 | | E(IMPR)=71.275 E(VDW )=23.546 E(CDIH)=68.962 E(NOE )=25.169 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1592.963 E(kin)=829.686 temperature=1034.739 | | Etotal =763.277 grad(E)=60.449 E(BOND)=256.291 E(ANGL)=311.691 | | E(IMPR)=91.313 E(VDW )=21.736 E(CDIH)=67.387 E(NOE )=14.860 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1598.680 E(kin)=727.695 temperature=907.542 | | Etotal =870.985 grad(E)=61.805 E(BOND)=248.698 E(ANGL)=441.107 | | E(IMPR)=74.894 E(VDW )=21.853 E(CDIH)=70.422 E(NOE )=14.011 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1597.210 E(kin)=837.303 temperature=1044.237 | | Etotal =759.907 grad(E)=58.469 E(BOND)=235.850 E(ANGL)=336.276 | | E(IMPR)=77.965 E(VDW )=20.549 E(CDIH)=55.825 E(NOE )=33.442 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1589.155 E(kin)=804.888 temperature=1003.812 | | Etotal =784.266 grad(E)=56.629 E(BOND)=202.063 E(ANGL)=397.285 | | E(IMPR)=89.648 E(VDW )=20.912 E(CDIH)=60.797 E(NOE )=13.561 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1632.284 E(kin)=814.670 temperature=1016.011 | | Etotal =817.615 grad(E)=61.586 E(BOND)=207.004 E(ANGL)=405.863 | | E(IMPR)=84.058 E(VDW )=22.530 E(CDIH)=73.981 E(NOE )=24.178 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1654.403 E(kin)=785.027 temperature=979.042 | | Etotal =869.376 grad(E)=63.011 E(BOND)=275.180 E(ANGL)=375.731 | | E(IMPR)=84.937 E(VDW )=24.379 E(CDIH)=81.832 E(NOE )=27.317 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1637.459 E(kin)=779.940 temperature=972.698 | | Etotal =857.519 grad(E)=61.461 E(BOND)=273.472 E(ANGL)=352.212 | | E(IMPR)=102.916 E(VDW )=26.555 E(CDIH)=84.477 E(NOE )=17.888 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1664.234 E(kin)=766.415 temperature=955.830 | | Etotal =897.819 grad(E)=63.186 E(BOND)=250.364 E(ANGL)=421.678 | | E(IMPR)=89.269 E(VDW )=24.755 E(CDIH)=72.131 E(NOE )=39.622 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1648.426 E(kin)=793.129 temperature=989.147 | | Etotal =855.297 grad(E)=61.598 E(BOND)=270.694 E(ANGL)=372.358 | | E(IMPR)=107.972 E(VDW )=24.266 E(CDIH)=56.210 E(NOE )=23.797 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1602.915 E(kin)=844.229 temperature=1052.875 | | Etotal =758.686 grad(E)=59.243 E(BOND)=196.426 E(ANGL)=373.146 | | E(IMPR)=89.875 E(VDW )=22.867 E(CDIH)=53.266 E(NOE )=23.106 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1617.276 E(kin)=745.752 temperature=930.061 | | Etotal =871.524 grad(E)=62.703 E(BOND)=258.684 E(ANGL)=408.493 | | E(IMPR)=83.296 E(VDW )=21.006 E(CDIH)=69.931 E(NOE )=30.114 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1629.171 E(kin)=809.599 temperature=1009.687 | | Etotal =819.572 grad(E)=60.918 E(BOND)=247.632 E(ANGL)=360.710 | | E(IMPR)=102.629 E(VDW )=19.210 E(CDIH)=69.691 E(NOE )=19.700 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1613.659 E(kin)=785.862 temperature=980.084 | | Etotal =827.797 grad(E)=60.164 E(BOND)=245.520 E(ANGL)=372.963 | | E(IMPR)=102.414 E(VDW )=18.196 E(CDIH)=61.269 E(NOE )=27.435 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1607.480 E(kin)=786.892 temperature=981.368 | | Etotal =820.588 grad(E)=59.791 E(BOND)=232.233 E(ANGL)=375.132 | | E(IMPR)=101.842 E(VDW )=21.366 E(CDIH)=52.582 E(NOE )=37.432 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1649.249 E(kin)=794.978 temperature=991.453 | | Etotal =854.271 grad(E)=61.455 E(BOND)=219.653 E(ANGL)=412.018 | | E(IMPR)=110.156 E(VDW )=23.384 E(CDIH)=61.223 E(NOE )=27.836 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1630.958 E(kin)=786.311 temperature=980.643 | | Etotal =844.647 grad(E)=60.106 E(BOND)=249.498 E(ANGL)=404.056 | | E(IMPR)=75.140 E(VDW )=24.505 E(CDIH)=75.630 E(NOE )=15.818 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1637.649 E(kin)=804.250 temperature=1003.016 | | Etotal =833.399 grad(E)=59.887 E(BOND)=225.620 E(ANGL)=393.661 | | E(IMPR)=80.729 E(VDW )=23.931 E(CDIH)=74.033 E(NOE )=35.425 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1597.199 E(kin)=843.036 temperature=1051.387 | | Etotal =754.163 grad(E)=59.195 E(BOND)=227.924 E(ANGL)=344.836 | | E(IMPR)=79.388 E(VDW )=23.500 E(CDIH)=52.347 E(NOE )=26.168 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1589.150 E(kin)=783.051 temperature=976.578 | | Etotal =806.099 grad(E)=60.636 E(BOND)=233.842 E(ANGL)=378.266 | | E(IMPR)=93.337 E(VDW )=23.232 E(CDIH)=49.088 E(NOE )=28.334 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1569.992 E(kin)=792.565 temperature=988.443 | | Etotal =777.427 grad(E)=59.610 E(BOND)=254.946 E(ANGL)=359.026 | | E(IMPR)=64.910 E(VDW )=25.951 E(CDIH)=55.638 E(NOE )=16.955 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1619.321 E(kin)=802.833 temperature=1001.249 | | Etotal =816.487 grad(E)=60.075 E(BOND)=259.290 E(ANGL)=377.683 | | E(IMPR)=69.352 E(VDW )=26.641 E(CDIH)=62.729 E(NOE )=20.793 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1629.279 E(kin)=779.639 temperature=972.323 | | Etotal =849.640 grad(E)=63.404 E(BOND)=254.584 E(ANGL)=377.259 | | E(IMPR)=108.025 E(VDW )=25.518 E(CDIH)=62.316 E(NOE )=21.938 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1651.573 E(kin)=803.249 temperature=1001.768 | | Etotal =848.325 grad(E)=59.369 E(BOND)=231.789 E(ANGL)=385.342 | | E(IMPR)=108.947 E(VDW )=27.495 E(CDIH)=57.409 E(NOE )=37.342 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1679.327 E(kin)=796.987 temperature=993.958 | | Etotal =882.340 grad(E)=62.196 E(BOND)=230.637 E(ANGL)=427.002 | | E(IMPR)=97.317 E(VDW )=27.497 E(CDIH)=63.133 E(NOE )=36.754 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1654.796 E(kin)=824.718 temperature=1028.543 | | Etotal =830.078 grad(E)=62.082 E(BOND)=227.094 E(ANGL)=398.018 | | E(IMPR)=82.964 E(VDW )=32.604 E(CDIH)=66.449 E(NOE )=22.949 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1652.470 E(kin)=790.042 temperature=985.297 | | Etotal =862.427 grad(E)=61.735 E(BOND)=260.233 E(ANGL)=382.209 | | E(IMPR)=86.606 E(VDW )=33.687 E(CDIH)=74.042 E(NOE )=25.650 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1701.046 E(kin)=812.965 temperature=1013.885 | | Etotal =888.081 grad(E)=61.367 E(BOND)=246.441 E(ANGL)=421.404 | | E(IMPR)=81.561 E(VDW )=36.184 E(CDIH)=68.941 E(NOE )=33.549 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1673.235 E(kin)=838.361 temperature=1045.557 | | Etotal =834.875 grad(E)=63.203 E(BOND)=260.892 E(ANGL)=350.607 | | E(IMPR)=88.146 E(VDW )=36.802 E(CDIH)=61.566 E(NOE )=36.861 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1676.621 E(kin)=824.757 temperature=1028.591 | | Etotal =851.865 grad(E)=63.250 E(BOND)=252.791 E(ANGL)=386.515 | | E(IMPR)=86.534 E(VDW )=33.481 E(CDIH)=59.358 E(NOE )=33.185 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1645.505 E(kin)=781.483 temperature=974.623 | | Etotal =864.021 grad(E)=64.415 E(BOND)=260.915 E(ANGL)=423.071 | | E(IMPR)=75.698 E(VDW )=30.756 E(CDIH)=50.332 E(NOE )=23.249 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1657.147 E(kin)=820.335 temperature=1023.076 | | Etotal =836.812 grad(E)=61.652 E(BOND)=259.817 E(ANGL)=384.707 | | E(IMPR)=79.282 E(VDW )=32.734 E(CDIH)=59.689 E(NOE )=20.582 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1627.518 E(kin)=832.866 temperature=1038.704 | | Etotal =794.652 grad(E)=59.255 E(BOND)=206.913 E(ANGL)=388.758 | | E(IMPR)=94.767 E(VDW )=32.880 E(CDIH)=51.117 E(NOE )=20.215 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1625.721 E(kin)=782.166 temperature=975.474 | | Etotal =843.555 grad(E)=61.977 E(BOND)=271.151 E(ANGL)=369.014 | | E(IMPR)=90.817 E(VDW )=35.580 E(CDIH)=53.343 E(NOE )=23.650 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1648.094 E(kin)=816.416 temperature=1018.189 | | Etotal =831.678 grad(E)=62.007 E(BOND)=240.767 E(ANGL)=392.069 | | E(IMPR)=91.224 E(VDW )=30.958 E(CDIH)=54.630 E(NOE )=22.029 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1653.556 E(kin)=821.400 temperature=1024.404 | | Etotal =832.156 grad(E)=62.671 E(BOND)=249.325 E(ANGL)=402.061 | | E(IMPR)=76.526 E(VDW )=30.414 E(CDIH)=61.062 E(NOE )=12.768 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1614.500 E(kin)=745.476 temperature=929.716 | | Etotal =869.024 grad(E)=63.832 E(BOND)=286.117 E(ANGL)=376.931 | | E(IMPR)=93.322 E(VDW )=28.464 E(CDIH)=61.903 E(NOE )=22.287 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1644.805 E(kin)=802.913 temperature=1001.349 | | Etotal =841.891 grad(E)=63.456 E(BOND)=241.441 E(ANGL)=369.913 | | E(IMPR)=117.581 E(VDW )=27.379 E(CDIH)=62.594 E(NOE )=22.984 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1655.470 E(kin)=785.078 temperature=979.106 | | Etotal =870.392 grad(E)=62.412 E(BOND)=235.076 E(ANGL)=409.064 | | E(IMPR)=90.058 E(VDW )=26.562 E(CDIH)=86.431 E(NOE )=23.201 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1625.606 E(kin)=820.686 temperature=1023.514 | | Etotal =804.920 grad(E)=61.075 E(BOND)=215.237 E(ANGL)=386.279 | | E(IMPR)=85.565 E(VDW )=29.845 E(CDIH)=65.525 E(NOE )=22.469 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1647.995 E(kin)=807.341 temperature=1006.871 | | Etotal =840.654 grad(E)=63.464 E(BOND)=271.317 E(ANGL)=361.092 | | E(IMPR)=85.635 E(VDW )=32.176 E(CDIH)=62.557 E(NOE )=27.877 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1646.344 E(kin)=801.652 temperature=999.776 | | Etotal =844.692 grad(E)=63.694 E(BOND)=282.462 E(ANGL)=364.734 | | E(IMPR)=87.286 E(VDW )=33.513 E(CDIH)=62.051 E(NOE )=14.646 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1654.396 E(kin)=825.198 temperature=1029.142 | | Etotal =829.198 grad(E)=60.979 E(BOND)=236.152 E(ANGL)=364.044 | | E(IMPR)=113.770 E(VDW )=30.325 E(CDIH)=66.870 E(NOE )=18.037 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1644.649 E(kin)=764.505 temperature=953.448 | | Etotal =880.144 grad(E)=64.633 E(BOND)=242.435 E(ANGL)=415.446 | | E(IMPR)=115.924 E(VDW )=29.832 E(CDIH)=60.808 E(NOE )=15.699 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1647.257 E(kin)=784.196 temperature=978.006 | | Etotal =863.061 grad(E)=63.612 E(BOND)=242.152 E(ANGL)=417.497 | | E(IMPR)=97.556 E(VDW )=27.443 E(CDIH)=59.113 E(NOE )=19.301 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1639.312 E(kin)=806.085 temperature=1005.305 | | Etotal =833.227 grad(E)=65.030 E(BOND)=287.915 E(ANGL)=344.289 | | E(IMPR)=87.040 E(VDW )=24.748 E(CDIH)=68.131 E(NOE )=21.104 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1632.459 E(kin)=791.978 temperature=987.711 | | Etotal =840.481 grad(E)=61.779 E(BOND)=249.373 E(ANGL)=407.502 | | E(IMPR)=86.548 E(VDW )=21.124 E(CDIH)=60.762 E(NOE )=15.171 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1608.592 E(kin)=831.072 temperature=1036.468 | | Etotal =777.519 grad(E)=60.642 E(BOND)=241.809 E(ANGL)=362.589 | | E(IMPR)=86.872 E(VDW )=20.166 E(CDIH)=45.585 E(NOE )=20.497 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1627.122 E(kin)=744.917 temperature=929.019 | | Etotal =882.205 grad(E)=64.402 E(BOND)=265.360 E(ANGL)=423.548 | | E(IMPR)=88.724 E(VDW )=20.021 E(CDIH)=66.748 E(NOE )=17.803 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1626.494 E(kin)=779.684 temperature=972.379 | | Etotal =846.809 grad(E)=65.234 E(BOND)=262.129 E(ANGL)=386.372 | | E(IMPR)=95.895 E(VDW )=21.452 E(CDIH)=62.052 E(NOE )=18.909 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1632.445 E(kin)=791.190 temperature=986.729 | | Etotal =841.255 grad(E)=66.235 E(BOND)=294.340 E(ANGL)=340.366 | | E(IMPR)=100.746 E(VDW )=23.786 E(CDIH)=58.889 E(NOE )=23.129 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1625.638 E(kin)=798.356 temperature=995.666 | | Etotal =827.282 grad(E)=65.786 E(BOND)=285.570 E(ANGL)=360.755 | | E(IMPR)=83.045 E(VDW )=25.091 E(CDIH)=50.010 E(NOE )=22.812 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1615.936 E(kin)=855.439 temperature=1066.856 | | Etotal =760.497 grad(E)=62.652 E(BOND)=236.051 E(ANGL)=343.381 | | E(IMPR)=83.425 E(VDW )=28.857 E(CDIH)=48.403 E(NOE )=20.380 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1601.964 E(kin)=798.490 temperature=995.833 | | Etotal =803.474 grad(E)=64.476 E(BOND)=249.174 E(ANGL)=390.116 | | E(IMPR)=75.885 E(VDW )=29.495 E(CDIH)=47.017 E(NOE )=11.787 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1601.872 E(kin)=848.522 temperature=1058.230 | | Etotal =753.349 grad(E)=62.745 E(BOND)=256.892 E(ANGL)=311.357 | | E(IMPR)=99.497 E(VDW )=31.285 E(CDIH)=47.000 E(NOE )=7.318 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1628.188 E(kin)=781.470 temperature=974.606 | | Etotal =846.718 grad(E)=65.620 E(BOND)=284.505 E(ANGL)=376.763 | | E(IMPR)=88.612 E(VDW )=30.369 E(CDIH)=58.066 E(NOE )=8.402 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1636.248 E(kin)=754.126 temperature=940.504 | | Etotal =882.123 grad(E)=69.670 E(BOND)=273.630 E(ANGL)=407.629 | | E(IMPR)=87.419 E(VDW )=30.737 E(CDIH)=53.080 E(NOE )=29.628 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1620.133 E(kin)=804.796 temperature=1003.698 | | Etotal =815.337 grad(E)=66.665 E(BOND)=305.341 E(ANGL)=328.727 | | E(IMPR)=83.910 E(VDW )=27.751 E(CDIH)=47.102 E(NOE )=22.506 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1634.008 E(kin)=773.168 temperature=964.252 | | Etotal =860.840 grad(E)=66.375 E(BOND)=280.263 E(ANGL)=386.261 | | E(IMPR)=89.459 E(VDW )=26.171 E(CDIH)=53.308 E(NOE )=25.378 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1612.532 E(kin)=770.369 temperature=960.761 | | Etotal =842.163 grad(E)=66.787 E(BOND)=267.204 E(ANGL)=395.345 | | E(IMPR)=94.674 E(VDW )=23.429 E(CDIH)=51.213 E(NOE )=10.298 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1629.541 E(kin)=822.325 temperature=1025.559 | | Etotal =807.216 grad(E)=65.752 E(BOND)=251.963 E(ANGL)=388.208 | | E(IMPR)=77.031 E(VDW )=21.594 E(CDIH)=56.133 E(NOE )=12.286 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1601.124 E(kin)=782.548 temperature=975.950 | | Etotal =818.576 grad(E)=67.749 E(BOND)=299.752 E(ANGL)=364.396 | | E(IMPR)=61.307 E(VDW )=21.408 E(CDIH)=60.869 E(NOE )=10.845 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1591.574 E(kin)=828.831 temperature=1033.672 | | Etotal =762.743 grad(E)=65.517 E(BOND)=272.462 E(ANGL)=335.785 | | E(IMPR)=67.419 E(VDW )=20.174 E(CDIH)=53.824 E(NOE )=13.079 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1595.795 E(kin)=795.593 temperature=992.220 | | Etotal =800.202 grad(E)=66.024 E(BOND)=278.567 E(ANGL)=370.746 | | E(IMPR)=71.926 E(VDW )=20.550 E(CDIH)=42.062 E(NOE )=16.350 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1587.442 E(kin)=771.776 temperature=962.516 | | Etotal =815.666 grad(E)=63.881 E(BOND)=256.990 E(ANGL)=393.491 | | E(IMPR)=77.453 E(VDW )=21.507 E(CDIH)=39.709 E(NOE )=26.516 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1603.675 E(kin)=805.516 temperature=1004.596 | | Etotal =798.158 grad(E)=66.387 E(BOND)=290.619 E(ANGL)=364.645 | | E(IMPR)=58.511 E(VDW )=21.832 E(CDIH)=42.829 E(NOE )=19.722 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1608.528 E(kin)=797.947 temperature=995.156 | | Etotal =810.581 grad(E)=65.339 E(BOND)=240.651 E(ANGL)=410.430 | | E(IMPR)=83.237 E(VDW )=21.680 E(CDIH)=35.143 E(NOE )=19.440 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1563.536 E(kin)=799.977 temperature=997.687 | | Etotal =763.559 grad(E)=63.908 E(BOND)=273.850 E(ANGL)=346.663 | | E(IMPR)=70.234 E(VDW )=20.573 E(CDIH)=35.979 E(NOE )=16.261 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1600.028 E(kin)=817.270 temperature=1019.254 | | Etotal =782.757 grad(E)=64.404 E(BOND)=249.008 E(ANGL)=376.948 | | E(IMPR)=82.981 E(VDW )=20.294 E(CDIH)=34.754 E(NOE )=18.774 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1579.180 E(kin)=793.950 temperature=990.171 | | Etotal =785.229 grad(E)=68.716 E(BOND)=304.935 E(ANGL)=337.705 | | E(IMPR)=67.875 E(VDW )=17.866 E(CDIH)=37.762 E(NOE )=19.087 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1562.558 E(kin)=812.861 temperature=1013.755 | | Etotal =749.697 grad(E)=63.668 E(BOND)=247.703 E(ANGL)=361.630 | | E(IMPR)=61.911 E(VDW )=18.475 E(CDIH)=35.337 E(NOE )=24.641 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1588.315 E(kin)=802.944 temperature=1001.387 | | Etotal =785.371 grad(E)=65.990 E(BOND)=258.702 E(ANGL)=386.581 | | E(IMPR)=59.623 E(VDW )=20.178 E(CDIH)=48.055 E(NOE )=12.233 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1576.679 E(kin)=724.042 temperature=902.985 | | Etotal =852.638 grad(E)=68.251 E(BOND)=307.773 E(ANGL)=376.057 | | E(IMPR)=89.934 E(VDW )=21.997 E(CDIH)=38.902 E(NOE )=17.974 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1586.608 E(kin)=755.409 temperature=942.104 | | Etotal =831.199 grad(E)=69.822 E(BOND)=316.033 E(ANGL)=346.997 | | E(IMPR)=83.678 E(VDW )=23.891 E(CDIH)=38.757 E(NOE )=21.843 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1576.046 E(kin)=830.892 temperature=1036.243 | | Etotal =745.154 grad(E)=64.538 E(BOND)=237.748 E(ANGL)=364.872 | | E(IMPR)=58.825 E(VDW )=23.515 E(CDIH)=47.499 E(NOE )=12.694 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1581.344 E(kin)=783.495 temperature=977.131 | | Etotal =797.850 grad(E)=66.988 E(BOND)=275.973 E(ANGL)=369.101 | | E(IMPR)=71.215 E(VDW )=22.287 E(CDIH)=42.441 E(NOE )=16.834 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1596.250 E(kin)=833.401 temperature=1039.372 | | Etotal =762.849 grad(E)=66.754 E(BOND)=259.357 E(ANGL)=351.204 | | E(IMPR)=66.839 E(VDW )=20.323 E(CDIH)=43.511 E(NOE )=21.614 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1580.313 E(kin)=799.058 temperature=996.541 | | Etotal =781.255 grad(E)=66.363 E(BOND)=289.288 E(ANGL)=366.411 | | E(IMPR)=54.534 E(VDW )=19.565 E(CDIH)=36.616 E(NOE )=14.843 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1574.642 E(kin)=780.375 temperature=973.240 | | Etotal =794.267 grad(E)=65.146 E(BOND)=288.369 E(ANGL)=377.282 | | E(IMPR)=52.729 E(VDW )=21.165 E(CDIH)=39.019 E(NOE )=15.704 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1591.868 E(kin)=856.359 temperature=1068.004 | | Etotal =735.509 grad(E)=65.134 E(BOND)=234.101 E(ANGL)=359.878 | | E(IMPR)=59.080 E(VDW )=22.005 E(CDIH)=43.015 E(NOE )=17.429 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1583.599 E(kin)=799.012 temperature=996.483 | | Etotal =784.588 grad(E)=67.576 E(BOND)=269.408 E(ANGL)=363.666 | | E(IMPR)=72.473 E(VDW )=20.042 E(CDIH)=40.002 E(NOE )=18.996 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1614.608 E(kin)=827.748 temperature=1032.322 | | Etotal =786.859 grad(E)=65.791 E(BOND)=286.548 E(ANGL)=345.367 | | E(IMPR)=63.534 E(VDW )=19.548 E(CDIH)=49.171 E(NOE )=22.691 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1587.993 E(kin)=797.786 temperature=994.954 | | Etotal =790.207 grad(E)=65.498 E(BOND)=254.051 E(ANGL)=379.164 | | E(IMPR)=78.950 E(VDW )=20.856 E(CDIH)=50.789 E(NOE )=6.396 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1607.423 E(kin)=824.313 temperature=1028.037 | | Etotal =783.110 grad(E)=64.070 E(BOND)=229.255 E(ANGL)=389.483 | | E(IMPR)=82.017 E(VDW )=22.735 E(CDIH)=38.910 E(NOE )=20.710 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1618.747 E(kin)=805.480 temperature=1004.550 | | Etotal =813.266 grad(E)=65.921 E(BOND)=258.670 E(ANGL)=400.946 | | E(IMPR)=73.303 E(VDW )=23.308 E(CDIH)=38.009 E(NOE )=19.030 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1615.166 E(kin)=790.789 temperature=986.228 | | Etotal =824.377 grad(E)=64.387 E(BOND)=242.210 E(ANGL)=405.452 | | E(IMPR)=77.539 E(VDW )=23.102 E(CDIH)=41.327 E(NOE )=34.748 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1589.924 E(kin)=825.595 temperature=1029.636 | | Etotal =764.329 grad(E)=62.962 E(BOND)=229.808 E(ANGL)=372.197 | | E(IMPR)=84.802 E(VDW )=24.892 E(CDIH)=35.531 E(NOE )=17.100 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1600.425 E(kin)=841.972 temperature=1050.061 | | Etotal =758.453 grad(E)=64.214 E(BOND)=249.182 E(ANGL)=359.652 | | E(IMPR)=69.164 E(VDW )=28.869 E(CDIH)=35.918 E(NOE )=15.667 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1618.220 E(kin)=806.598 temperature=1005.945 | | Etotal =811.621 grad(E)=66.078 E(BOND)=260.513 E(ANGL)=383.821 | | E(IMPR)=87.594 E(VDW )=26.759 E(CDIH)=37.205 E(NOE )=15.728 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1598.032 E(kin)=784.612 temperature=978.524 | | Etotal =813.421 grad(E)=65.987 E(BOND)=266.528 E(ANGL)=381.530 | | E(IMPR)=75.240 E(VDW )=25.327 E(CDIH)=41.812 E(NOE )=22.983 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1637.301 E(kin)=784.810 temperature=978.771 | | Etotal =852.491 grad(E)=67.776 E(BOND)=301.419 E(ANGL)=379.637 | | E(IMPR)=85.453 E(VDW )=25.027 E(CDIH)=36.904 E(NOE )=24.051 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1631.946 E(kin)=839.421 temperature=1046.879 | | Etotal =792.525 grad(E)=66.948 E(BOND)=272.424 E(ANGL)=345.075 | | E(IMPR)=79.950 E(VDW )=23.753 E(CDIH)=43.931 E(NOE )=27.390 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1661.667 E(kin)=806.231 temperature=1005.486 | | Etotal =855.437 grad(E)=64.564 E(BOND)=241.992 E(ANGL)=423.854 | | E(IMPR)=105.297 E(VDW )=22.869 E(CDIH)=40.822 E(NOE )=20.603 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1597.860 E(kin)=782.557 temperature=975.962 | | Etotal =815.303 grad(E)=66.114 E(BOND)=286.554 E(ANGL)=353.551 | | E(IMPR)=96.689 E(VDW )=21.322 E(CDIH)=26.095 E(NOE )=31.091 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1600.000 E(kin)=797.678 temperature=994.820 | | Etotal =802.322 grad(E)=67.268 E(BOND)=277.892 E(ANGL)=383.936 | | E(IMPR)=68.341 E(VDW )=21.198 E(CDIH)=31.234 E(NOE )=19.721 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1607.494 E(kin)=812.597 temperature=1013.426 | | Etotal =794.897 grad(E)=66.827 E(BOND)=253.567 E(ANGL)=388.772 | | E(IMPR)=69.472 E(VDW )=20.157 E(CDIH)=37.289 E(NOE )=25.641 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1567.301 E(kin)=788.839 temperature=983.796 | | Etotal =778.462 grad(E)=66.629 E(BOND)=244.463 E(ANGL)=384.615 | | E(IMPR)=74.049 E(VDW )=19.554 E(CDIH)=35.582 E(NOE )=20.198 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1593.641 E(kin)=790.095 temperature=985.363 | | Etotal =803.547 grad(E)=68.120 E(BOND)=288.082 E(ANGL)=341.746 | | E(IMPR)=94.648 E(VDW )=18.802 E(CDIH)=39.184 E(NOE )=21.086 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1594.464 E(kin)=765.487 temperature=954.673 | | Etotal =828.977 grad(E)=69.634 E(BOND)=282.869 E(ANGL)=362.386 | | E(IMPR)=111.293 E(VDW )=16.720 E(CDIH)=44.076 E(NOE )=11.633 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1612.530 E(kin)=809.120 temperature=1009.090 | | Etotal =803.410 grad(E)=69.382 E(BOND)=320.018 E(ANGL)=323.117 | | E(IMPR)=84.474 E(VDW )=16.567 E(CDIH)=47.050 E(NOE )=12.183 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1600.052 E(kin)=798.072 temperature=995.311 | | Etotal =801.980 grad(E)=68.654 E(BOND)=291.975 E(ANGL)=352.380 | | E(IMPR)=75.771 E(VDW )=17.023 E(CDIH)=54.380 E(NOE )=10.452 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1596.968 E(kin)=820.013 temperature=1022.675 | | Etotal =776.955 grad(E)=66.745 E(BOND)=240.357 E(ANGL)=349.156 | | E(IMPR)=97.988 E(VDW )=18.636 E(CDIH)=52.367 E(NOE )=18.451 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1601.772 E(kin)=773.918 temperature=965.188 | | Etotal =827.854 grad(E)=69.912 E(BOND)=297.930 E(ANGL)=353.473 | | E(IMPR)=87.753 E(VDW )=20.759 E(CDIH)=39.078 E(NOE )=28.862 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1609.912 E(kin)=773.632 temperature=964.831 | | Etotal =836.281 grad(E)=69.390 E(BOND)=254.078 E(ANGL)=399.582 | | E(IMPR)=100.900 E(VDW )=20.573 E(CDIH)=38.826 E(NOE )=22.322 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1603.351 E(kin)=795.477 temperature=992.075 | | Etotal =807.874 grad(E)=71.475 E(BOND)=299.962 E(ANGL)=354.090 | | E(IMPR)=88.886 E(VDW )=18.962 E(CDIH)=36.130 E(NOE )=9.844 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1598.192 E(kin)=771.843 temperature=962.600 | | Etotal =826.350 grad(E)=70.746 E(BOND)=306.420 E(ANGL)=367.523 | | E(IMPR)=75.674 E(VDW )=17.763 E(CDIH)=35.876 E(NOE )=23.094 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1594.381 E(kin)=788.013 temperature=982.766 | | Etotal =806.368 grad(E)=66.237 E(BOND)=288.859 E(ANGL)=361.812 | | E(IMPR)=77.808 E(VDW )=14.981 E(CDIH)=36.376 E(NOE )=26.532 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1602.280 E(kin)=793.847 temperature=990.042 | | Etotal =808.433 grad(E)=68.177 E(BOND)=259.504 E(ANGL)=396.006 | | E(IMPR)=86.959 E(VDW )=14.196 E(CDIH)=31.702 E(NOE )=20.066 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1577.939 E(kin)=783.305 temperature=976.895 | | Etotal =794.634 grad(E)=69.432 E(BOND)=291.195 E(ANGL)=350.276 | | E(IMPR)=91.231 E(VDW )=14.446 E(CDIH)=34.600 E(NOE )=12.886 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1596.076 E(kin)=786.448 temperature=980.814 | | Etotal =809.628 grad(E)=68.211 E(BOND)=310.707 E(ANGL)=362.768 | | E(IMPR)=69.443 E(VDW )=13.644 E(CDIH)=38.164 E(NOE )=14.900 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1624.411 E(kin)=821.158 temperature=1024.103 | | Etotal =803.253 grad(E)=67.316 E(BOND)=293.119 E(ANGL)=358.356 | | E(IMPR)=80.878 E(VDW )=14.522 E(CDIH)=37.827 E(NOE )=18.550 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1575.920 E(kin)=780.793 temperature=973.762 | | Etotal =795.127 grad(E)=66.597 E(BOND)=291.731 E(ANGL)=369.367 | | E(IMPR)=75.966 E(VDW )=14.712 E(CDIH)=37.769 E(NOE )=5.581 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1548.982 E(kin)=827.814 temperature=1032.404 | | Etotal =721.168 grad(E)=64.089 E(BOND)=257.213 E(ANGL)=329.744 | | E(IMPR)=71.730 E(VDW )=13.908 E(CDIH)=37.339 E(NOE )=11.234 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1558.675 E(kin)=772.610 temperature=963.557 | | Etotal =786.065 grad(E)=65.459 E(BOND)=265.019 E(ANGL)=376.962 | | E(IMPR)=76.821 E(VDW )=14.300 E(CDIH)=31.872 E(NOE )=21.092 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1598.029 E(kin)=794.904 temperature=991.360 | | Etotal =803.125 grad(E)=67.735 E(BOND)=270.040 E(ANGL)=384.927 | | E(IMPR)=80.607 E(VDW )=15.484 E(CDIH)=26.000 E(NOE )=26.067 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1590.362 E(kin)=804.717 temperature=1003.598 | | Etotal =785.645 grad(E)=66.807 E(BOND)=258.890 E(ANGL)=356.978 | | E(IMPR)=93.387 E(VDW )=14.323 E(CDIH)=25.522 E(NOE )=36.545 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1616.452 E(kin)=800.889 temperature=998.824 | | Etotal =815.564 grad(E)=65.427 E(BOND)=285.767 E(ANGL)=362.687 | | E(IMPR)=90.228 E(VDW )=13.846 E(CDIH)=30.633 E(NOE )=32.402 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1601.924 E(kin)=856.389 temperature=1068.040 | | Etotal =745.536 grad(E)=62.770 E(BOND)=256.977 E(ANGL)=349.267 | | E(IMPR)=77.377 E(VDW )=13.468 E(CDIH)=22.554 E(NOE )=25.894 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1598.773 E(kin)=842.440 temperature=1050.645 | | Etotal =756.333 grad(E)=61.657 E(BOND)=239.521 E(ANGL)=365.465 | | E(IMPR)=99.539 E(VDW )=14.931 E(CDIH)=29.357 E(NOE )=7.519 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1611.409 E(kin)=779.646 temperature=972.331 | | Etotal =831.763 grad(E)=69.685 E(BOND)=286.907 E(ANGL)=394.415 | | E(IMPR)=74.104 E(VDW )=16.203 E(CDIH)=49.452 E(NOE )=10.681 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1607.122 E(kin)=823.416 temperature=1026.919 | | Etotal =783.706 grad(E)=63.219 E(BOND)=250.422 E(ANGL)=371.740 | | E(IMPR)=98.940 E(VDW )=14.833 E(CDIH)=37.821 E(NOE )=9.950 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1578.886 E(kin)=806.786 temperature=1006.179 | | Etotal =772.101 grad(E)=67.067 E(BOND)=256.877 E(ANGL)=367.091 | | E(IMPR)=83.014 E(VDW )=14.298 E(CDIH)=35.486 E(NOE )=15.335 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1614.732 E(kin)=814.303 temperature=1015.553 | | Etotal =800.430 grad(E)=67.915 E(BOND)=274.546 E(ANGL)=364.417 | | E(IMPR)=86.989 E(VDW )=12.531 E(CDIH)=28.958 E(NOE )=32.989 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1609.729 E(kin)=857.707 temperature=1069.685 | | Etotal =752.022 grad(E)=62.127 E(BOND)=230.714 E(ANGL)=358.039 | | E(IMPR)=106.229 E(VDW )=12.680 E(CDIH)=24.448 E(NOE )=19.912 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1611.143 E(kin)=855.173 temperature=1066.524 | | Etotal =755.970 grad(E)=65.741 E(BOND)=234.029 E(ANGL)=372.678 | | E(IMPR)=77.114 E(VDW )=12.805 E(CDIH)=34.600 E(NOE )=24.743 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1574.270 E(kin)=778.768 temperature=971.237 | | Etotal =795.501 grad(E)=68.199 E(BOND)=260.722 E(ANGL)=381.238 | | E(IMPR)=85.644 E(VDW )=14.121 E(CDIH)=33.882 E(NOE )=19.894 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1596.699 E(kin)=827.858 temperature=1032.459 | | Etotal =768.841 grad(E)=64.256 E(BOND)=227.858 E(ANGL)=389.585 | | E(IMPR)=73.007 E(VDW )=15.126 E(CDIH)=41.536 E(NOE )=21.728 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1614.368 E(kin)=822.298 temperature=1025.525 | | Etotal =792.070 grad(E)=65.597 E(BOND)=265.073 E(ANGL)=379.264 | | E(IMPR)=60.242 E(VDW )=16.182 E(CDIH)=47.355 E(NOE )=23.953 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1616.738 E(kin)=762.662 temperature=951.150 | | Etotal =854.076 grad(E)=68.741 E(BOND)=278.649 E(ANGL)=420.357 | | E(IMPR)=67.475 E(VDW )=16.467 E(CDIH)=52.248 E(NOE )=18.880 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1626.051 E(kin)=824.783 temperature=1028.624 | | Etotal =801.268 grad(E)=64.768 E(BOND)=282.280 E(ANGL)=358.670 | | E(IMPR)=79.702 E(VDW )=15.663 E(CDIH)=44.117 E(NOE )=20.836 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1612.634 E(kin)=777.108 temperature=969.166 | | Etotal =835.526 grad(E)=68.532 E(BOND)=320.496 E(ANGL)=341.594 | | E(IMPR)=94.374 E(VDW )=16.661 E(CDIH)=50.910 E(NOE )=11.491 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1616.742 E(kin)=783.028 temperature=976.549 | | Etotal =833.715 grad(E)=70.184 E(BOND)=307.763 E(ANGL)=366.357 | | E(IMPR)=85.882 E(VDW )=15.905 E(CDIH)=40.291 E(NOE )=17.517 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1600.416 E(kin)=781.715 temperature=974.911 | | Etotal =818.701 grad(E)=68.039 E(BOND)=293.187 E(ANGL)=364.371 | | E(IMPR)=81.531 E(VDW )=14.600 E(CDIH)=39.712 E(NOE )=25.299 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1613.123 E(kin)=773.559 temperature=964.740 | | Etotal =839.565 grad(E)=69.655 E(BOND)=288.444 E(ANGL)=388.275 | | E(IMPR)=78.626 E(VDW )=14.749 E(CDIH)=45.497 E(NOE )=23.973 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1616.113 E(kin)=782.540 temperature=975.941 | | Etotal =833.573 grad(E)=69.049 E(BOND)=277.393 E(ANGL)=396.320 | | E(IMPR)=78.658 E(VDW )=16.065 E(CDIH)=44.575 E(NOE )=20.562 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1633.728 E(kin)=809.760 temperature=1009.888 | | Etotal =823.968 grad(E)=67.175 E(BOND)=237.503 E(ANGL)=417.977 | | E(IMPR)=83.693 E(VDW )=18.748 E(CDIH)=47.217 E(NOE )=18.829 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1666.863 E(kin)=785.229 temperature=979.294 | | Etotal =881.635 grad(E)=70.191 E(BOND)=295.094 E(ANGL)=420.004 | | E(IMPR)=83.451 E(VDW )=20.895 E(CDIH)=54.860 E(NOE )=7.331 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1647.606 E(kin)=862.663 temperature=1075.865 | | Etotal =784.944 grad(E)=68.422 E(BOND)=269.970 E(ANGL)=350.356 | | E(IMPR)=84.408 E(VDW )=18.955 E(CDIH)=40.873 E(NOE )=20.381 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1616.891 E(kin)=820.913 temperature=1023.797 | | Etotal =795.978 grad(E)=67.152 E(BOND)=269.483 E(ANGL)=389.883 | | E(IMPR)=73.204 E(VDW )=18.309 E(CDIH)=31.796 E(NOE )=13.304 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1632.235 E(kin)=792.890 temperature=988.848 | | Etotal =839.346 grad(E)=70.017 E(BOND)=298.779 E(ANGL)=359.321 | | E(IMPR)=104.736 E(VDW )=18.426 E(CDIH)=35.977 E(NOE )=22.107 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1635.403 E(kin)=794.366 temperature=990.689 | | Etotal =841.037 grad(E)=72.160 E(BOND)=313.464 E(ANGL)=368.878 | | E(IMPR)=83.278 E(VDW )=19.331 E(CDIH)=36.641 E(NOE )=19.444 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1606.125 E(kin)=867.801 temperature=1082.273 | | Etotal =738.325 grad(E)=65.536 E(BOND)=268.025 E(ANGL)=313.634 | | E(IMPR)=82.103 E(VDW )=17.879 E(CDIH)=33.774 E(NOE )=22.909 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1622.743 E(kin)=839.445 temperature=1046.909 | | Etotal =783.298 grad(E)=69.062 E(BOND)=275.606 E(ANGL)=379.355 | | E(IMPR)=69.711 E(VDW )=16.642 E(CDIH)=27.804 E(NOE )=14.180 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1628.678 E(kin)=789.363 temperature=984.450 | | Etotal =839.315 grad(E)=66.410 E(BOND)=266.914 E(ANGL)=425.075 | | E(IMPR)=86.856 E(VDW )=15.565 E(CDIH)=33.614 E(NOE )=11.290 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1659.027 E(kin)=844.131 temperature=1052.753 | | Etotal =814.896 grad(E)=68.634 E(BOND)=308.573 E(ANGL)=347.920 | | E(IMPR)=85.915 E(VDW )=15.895 E(CDIH)=43.820 E(NOE )=12.774 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1617.001 E(kin)=778.813 temperature=971.292 | | Etotal =838.189 grad(E)=71.409 E(BOND)=322.737 E(ANGL)=355.664 | | E(IMPR)=87.968 E(VDW )=17.281 E(CDIH)=33.635 E(NOE )=20.904 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1612.591 E(kin)=800.877 temperature=998.809 | | Etotal =811.714 grad(E)=67.952 E(BOND)=301.279 E(ANGL)=367.524 | | E(IMPR)=66.727 E(VDW )=20.616 E(CDIH)=35.425 E(NOE )=20.143 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1620.285 E(kin)=810.189 temperature=1010.423 | | Etotal =810.096 grad(E)=68.263 E(BOND)=284.114 E(ANGL)=362.999 | | E(IMPR)=86.349 E(VDW )=22.167 E(CDIH)=42.259 E(NOE )=12.208 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1632.972 E(kin)=846.373 temperature=1055.549 | | Etotal =786.599 grad(E)=67.117 E(BOND)=275.268 E(ANGL)=359.596 | | E(IMPR)=68.515 E(VDW )=22.565 E(CDIH)=40.582 E(NOE )=20.073 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1604.221 E(kin)=839.562 temperature=1047.056 | | Etotal =764.659 grad(E)=63.625 E(BOND)=230.594 E(ANGL)=379.822 | | E(IMPR)=88.672 E(VDW )=22.247 E(CDIH)=31.584 E(NOE )=11.740 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1625.239 E(kin)=809.797 temperature=1009.935 | | Etotal =815.441 grad(E)=69.261 E(BOND)=298.375 E(ANGL)=358.935 | | E(IMPR)=86.725 E(VDW )=21.344 E(CDIH)=36.873 E(NOE )=13.190 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1640.091 E(kin)=815.962 temperature=1017.623 | | Etotal =824.129 grad(E)=68.638 E(BOND)=268.172 E(ANGL)=388.422 | | E(IMPR)=86.537 E(VDW )=20.978 E(CDIH)=43.636 E(NOE )=16.384 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1630.247 E(kin)=833.872 temperature=1039.960 | | Etotal =796.374 grad(E)=63.906 E(BOND)=244.832 E(ANGL)=375.886 | | E(IMPR)=92.249 E(VDW )=21.884 E(CDIH)=39.426 E(NOE )=22.096 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1614.597 E(kin)=775.027 temperature=966.570 | | Etotal =839.570 grad(E)=67.498 E(BOND)=305.415 E(ANGL)=359.358 | | E(IMPR)=88.307 E(VDW )=19.672 E(CDIH)=50.384 E(NOE )=16.434 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1620.541 E(kin)=787.472 temperature=982.091 | | Etotal =833.069 grad(E)=68.690 E(BOND)=314.572 E(ANGL)=362.504 | | E(IMPR)=67.590 E(VDW )=18.361 E(CDIH)=46.092 E(NOE )=23.950 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1644.624 E(kin)=832.833 temperature=1038.663 | | Etotal =811.791 grad(E)=66.199 E(BOND)=269.903 E(ANGL)=374.147 | | E(IMPR)=86.801 E(VDW )=18.147 E(CDIH)=43.438 E(NOE )=19.356 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1650.733 E(kin)=788.982 temperature=983.974 | | Etotal =861.752 grad(E)=69.507 E(BOND)=240.270 E(ANGL)=443.847 | | E(IMPR)=105.760 E(VDW )=17.259 E(CDIH)=33.047 E(NOE )=21.568 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1634.331 E(kin)=804.780 temperature=1003.677 | | Etotal =829.551 grad(E)=68.182 E(BOND)=280.896 E(ANGL)=378.083 | | E(IMPR)=95.677 E(VDW )=17.245 E(CDIH)=32.232 E(NOE )=25.418 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1631.737 E(kin)=826.832 temperature=1031.179 | | Etotal =804.905 grad(E)=66.570 E(BOND)=255.047 E(ANGL)=369.336 | | E(IMPR)=101.042 E(VDW )=18.379 E(CDIH)=34.230 E(NOE )=26.871 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1643.133 E(kin)=786.426 temperature=980.787 | | Etotal =856.706 grad(E)=71.702 E(BOND)=312.711 E(ANGL)=375.856 | | E(IMPR)=87.345 E(VDW )=19.436 E(CDIH)=51.532 E(NOE )=9.827 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1656.066 E(kin)=799.283 temperature=996.821 | | Etotal =856.783 grad(E)=70.062 E(BOND)=289.126 E(ANGL)=390.296 | | E(IMPR)=100.029 E(VDW )=17.303 E(CDIH)=46.164 E(NOE )=13.865 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1643.910 E(kin)=789.294 temperature=984.364 | | Etotal =854.616 grad(E)=70.896 E(BOND)=323.425 E(ANGL)=375.422 | | E(IMPR)=75.320 E(VDW )=16.378 E(CDIH)=41.476 E(NOE )=22.595 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1629.648 E(kin)=807.353 temperature=1006.886 | | Etotal =822.295 grad(E)=68.750 E(BOND)=299.231 E(ANGL)=370.673 | | E(IMPR)=82.091 E(VDW )=15.244 E(CDIH)=34.145 E(NOE )=20.911 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1621.296 E(kin)=875.632 temperature=1092.039 | | Etotal =745.664 grad(E)=64.367 E(BOND)=236.779 E(ANGL)=362.122 | | E(IMPR)=81.697 E(VDW )=15.676 E(CDIH)=35.278 E(NOE )=14.112 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1620.361 E(kin)=749.597 temperature=934.857 | | Etotal =870.764 grad(E)=71.581 E(BOND)=292.730 E(ANGL)=410.986 | | E(IMPR)=100.325 E(VDW )=16.607 E(CDIH)=37.243 E(NOE )=12.873 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1647.779 E(kin)=824.076 temperature=1027.742 | | Etotal =823.703 grad(E)=68.155 E(BOND)=282.824 E(ANGL)=392.619 | | E(IMPR)=70.646 E(VDW )=18.582 E(CDIH)=42.571 E(NOE )=16.462 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1645.483 E(kin)=776.859 temperature=968.855 | | Etotal =868.624 grad(E)=70.459 E(BOND)=285.272 E(ANGL)=402.817 | | E(IMPR)=110.870 E(VDW )=19.069 E(CDIH)=31.937 E(NOE )=18.659 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1634.442 E(kin)=798.443 temperature=995.774 | | Etotal =835.999 grad(E)=69.699 E(BOND)=274.687 E(ANGL)=395.302 | | E(IMPR)=92.193 E(VDW )=17.252 E(CDIH)=33.381 E(NOE )=23.184 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1647.567 E(kin)=793.176 temperature=989.206 | | Etotal =854.391 grad(E)=68.309 E(BOND)=310.570 E(ANGL)=378.224 | | E(IMPR)=88.800 E(VDW )=15.602 E(CDIH)=34.269 E(NOE )=26.927 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1642.876 E(kin)=809.220 temperature=1009.214 | | Etotal =833.656 grad(E)=71.583 E(BOND)=309.190 E(ANGL)=363.413 | | E(IMPR)=74.337 E(VDW )=15.447 E(CDIH)=48.649 E(NOE )=22.620 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1634.671 E(kin)=837.800 temperature=1044.858 | | Etotal =796.871 grad(E)=67.048 E(BOND)=250.672 E(ANGL)=367.788 | | E(IMPR)=96.955 E(VDW )=16.324 E(CDIH)=48.137 E(NOE )=16.996 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1627.313 E(kin)=809.738 temperature=1009.861 | | Etotal =817.575 grad(E)=67.915 E(BOND)=284.755 E(ANGL)=365.916 | | E(IMPR)=86.759 E(VDW )=16.381 E(CDIH)=50.487 E(NOE )=13.277 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1615.732 E(kin)=790.481 temperature=985.844 | | Etotal =825.252 grad(E)=69.137 E(BOND)=276.168 E(ANGL)=408.227 | | E(IMPR)=70.605 E(VDW )=15.916 E(CDIH)=41.417 E(NOE )=12.918 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1624.678 E(kin)=788.811 temperature=983.761 | | Etotal =835.867 grad(E)=68.733 E(BOND)=323.672 E(ANGL)=355.314 | | E(IMPR)=82.899 E(VDW )=14.843 E(CDIH)=49.298 E(NOE )=9.840 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1634.043 E(kin)=793.843 temperature=990.037 | | Etotal =840.200 grad(E)=68.175 E(BOND)=260.840 E(ANGL)=398.589 | | E(IMPR)=104.817 E(VDW )=14.857 E(CDIH)=47.563 E(NOE )=13.535 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1644.197 E(kin)=850.916 temperature=1061.216 | | Etotal =793.281 grad(E)=69.359 E(BOND)=287.564 E(ANGL)=348.066 | | E(IMPR)=69.253 E(VDW )=14.364 E(CDIH)=54.893 E(NOE )=19.141 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1630.726 E(kin)=804.172 temperature=1002.919 | | Etotal =826.554 grad(E)=68.837 E(BOND)=284.176 E(ANGL)=372.636 | | E(IMPR)=87.192 E(VDW )=15.733 E(CDIH)=50.391 E(NOE )=16.427 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1608.617 E(kin)=744.066 temperature=927.958 | | Etotal =864.552 grad(E)=70.589 E(BOND)=323.259 E(ANGL)=391.260 | | E(IMPR)=66.334 E(VDW )=15.404 E(CDIH)=55.675 E(NOE )=12.620 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1637.688 E(kin)=809.487 temperature=1009.548 | | Etotal =828.201 grad(E)=70.328 E(BOND)=281.201 E(ANGL)=398.788 | | E(IMPR)=67.387 E(VDW )=15.910 E(CDIH)=48.115 E(NOE )=16.799 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1667.911 E(kin)=825.824 temperature=1029.922 | | Etotal =842.087 grad(E)=65.170 E(BOND)=283.479 E(ANGL)=362.325 | | E(IMPR)=107.796 E(VDW )=16.652 E(CDIH)=56.289 E(NOE )=15.545 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1625.074 E(kin)=739.320 temperature=922.039 | | Etotal =885.754 grad(E)=73.524 E(BOND)=322.965 E(ANGL)=412.241 | | E(IMPR)=68.627 E(VDW )=15.340 E(CDIH)=43.672 E(NOE )=22.909 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1645.212 E(kin)=836.452 temperature=1043.176 | | Etotal =808.760 grad(E)=65.581 E(BOND)=264.756 E(ANGL)=378.439 | | E(IMPR)=83.278 E(VDW )=17.092 E(CDIH)=47.513 E(NOE )=17.681 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1661.579 E(kin)=800.190 temperature=997.953 | | Etotal =861.389 grad(E)=70.066 E(BOND)=275.563 E(ANGL)=424.396 | | E(IMPR)=75.690 E(VDW )=16.944 E(CDIH)=55.717 E(NOE )=13.079 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1648.082 E(kin)=787.725 temperature=982.407 | | Etotal =860.358 grad(E)=73.851 E(BOND)=301.763 E(ANGL)=399.411 | | E(IMPR)=84.726 E(VDW )=15.609 E(CDIH)=45.584 E(NOE )=13.265 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1611.886 E(kin)=839.312 temperature=1046.743 | | Etotal =772.575 grad(E)=66.080 E(BOND)=243.572 E(ANGL)=365.890 | | E(IMPR)=76.966 E(VDW )=14.623 E(CDIH)=48.325 E(NOE )=23.199 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1641.209 E(kin)=776.792 temperature=968.772 | | Etotal =864.417 grad(E)=69.439 E(BOND)=311.151 E(ANGL)=376.693 | | E(IMPR)=88.709 E(VDW )=15.204 E(CDIH)=42.252 E(NOE )=30.409 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1654.272 E(kin)=833.578 temperature=1039.592 | | Etotal =820.695 grad(E)=69.551 E(BOND)=270.179 E(ANGL)=392.419 | | E(IMPR)=72.848 E(VDW )=17.655 E(CDIH)=52.430 E(NOE )=15.163 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1638.295 E(kin)=801.493 temperature=999.578 | | Etotal =836.802 grad(E)=69.136 E(BOND)=318.919 E(ANGL)=338.619 | | E(IMPR)=94.882 E(VDW )=18.883 E(CDIH)=54.542 E(NOE )=10.958 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1636.613 E(kin)=810.023 temperature=1010.215 | | Etotal =826.590 grad(E)=71.652 E(BOND)=306.471 E(ANGL)=360.892 | | E(IMPR)=77.032 E(VDW )=18.299 E(CDIH)=52.310 E(NOE )=11.587 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1653.236 E(kin)=820.684 temperature=1023.512 | | Etotal =832.551 grad(E)=68.927 E(BOND)=279.597 E(ANGL)=392.979 | | E(IMPR)=80.860 E(VDW )=19.342 E(CDIH)=47.997 E(NOE )=11.776 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1638.328 E(kin)=775.804 temperature=967.540 | | Etotal =862.523 grad(E)=73.138 E(BOND)=306.177 E(ANGL)=388.627 | | E(IMPR)=80.100 E(VDW )=21.911 E(CDIH)=41.610 E(NOE )=24.098 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1622.252 E(kin)=792.270 temperature=988.075 | | Etotal =829.982 grad(E)=67.687 E(BOND)=264.989 E(ANGL)=409.402 | | E(IMPR)=62.945 E(VDW )=23.033 E(CDIH)=49.864 E(NOE )=19.748 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1631.715 E(kin)=826.896 temperature=1031.259 | | Etotal =804.819 grad(E)=71.531 E(BOND)=320.583 E(ANGL)=328.606 | | E(IMPR)=75.192 E(VDW )=20.714 E(CDIH)=42.372 E(NOE )=17.352 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1655.985 E(kin)=763.172 temperature=951.785 | | Etotal =892.813 grad(E)=72.700 E(BOND)=316.513 E(ANGL)=400.377 | | E(IMPR)=93.257 E(VDW )=20.203 E(CDIH)=42.379 E(NOE )=20.083 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1648.179 E(kin)=831.304 temperature=1036.756 | | Etotal =816.876 grad(E)=71.444 E(BOND)=294.113 E(ANGL)=364.667 | | E(IMPR)=76.645 E(VDW )=19.394 E(CDIH)=44.370 E(NOE )=17.687 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1644.496 E(kin)=768.170 temperature=958.019 | | Etotal =876.327 grad(E)=74.741 E(BOND)=315.522 E(ANGL)=394.360 | | E(IMPR)=84.765 E(VDW )=20.396 E(CDIH)=49.613 E(NOE )=11.670 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1653.208 E(kin)=797.748 temperature=994.907 | | Etotal =855.460 grad(E)=69.444 E(BOND)=298.004 E(ANGL)=402.761 | | E(IMPR)=63.684 E(VDW )=18.995 E(CDIH)=57.247 E(NOE )=14.770 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1636.529 E(kin)=798.659 temperature=996.043 | | Etotal =837.871 grad(E)=69.958 E(BOND)=310.095 E(ANGL)=366.584 | | E(IMPR)=59.589 E(VDW )=18.031 E(CDIH)=56.936 E(NOE )=26.635 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1633.945 E(kin)=786.238 temperature=980.553 | | Etotal =847.706 grad(E)=68.416 E(BOND)=275.851 E(ANGL)=425.403 | | E(IMPR)=68.130 E(VDW )=15.670 E(CDIH)=44.927 E(NOE )=17.725 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1624.887 E(kin)=810.434 temperature=1010.728 | | Etotal =814.453 grad(E)=70.007 E(BOND)=292.720 E(ANGL)=385.328 | | E(IMPR)=69.793 E(VDW )=14.965 E(CDIH)=36.707 E(NOE )=14.939 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1607.923 E(kin)=813.128 temperature=1014.089 | | Etotal =794.794 grad(E)=67.299 E(BOND)=257.125 E(ANGL)=396.377 | | E(IMPR)=67.134 E(VDW )=15.975 E(CDIH)=44.159 E(NOE )=14.024 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1627.377 E(kin)=781.862 temperature=975.095 | | Etotal =845.515 grad(E)=71.618 E(BOND)=323.417 E(ANGL)=364.805 | | E(IMPR)=82.929 E(VDW )=16.545 E(CDIH)=39.712 E(NOE )=18.107 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1624.636 E(kin)=787.069 temperature=981.589 | | Etotal =837.566 grad(E)=70.621 E(BOND)=289.040 E(ANGL)=396.839 | | E(IMPR)=81.231 E(VDW )=17.387 E(CDIH)=32.932 E(NOE )=20.138 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1623.973 E(kin)=777.837 temperature=970.075 | | Etotal =846.136 grad(E)=71.719 E(BOND)=297.834 E(ANGL)=404.925 | | E(IMPR)=71.708 E(VDW )=16.317 E(CDIH)=40.204 E(NOE )=15.149 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1635.634 E(kin)=781.513 temperature=974.660 | | Etotal =854.121 grad(E)=71.683 E(BOND)=295.673 E(ANGL)=388.602 | | E(IMPR)=102.629 E(VDW )=18.225 E(CDIH)=36.437 E(NOE )=12.555 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1633.552 E(kin)=803.813 temperature=1002.471 | | Etotal =829.739 grad(E)=69.023 E(BOND)=257.618 E(ANGL)=392.442 | | E(IMPR)=92.459 E(VDW )=18.411 E(CDIH)=36.208 E(NOE )=32.602 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2913.690 E(kin)=822.683 temperature=1026.004 | | Etotal =2091.008 grad(E)=165.677 E(BOND)=293.665 E(ANGL)=978.558 | | E(IMPR)=752.872 E(VDW )=16.930 E(CDIH)=28.774 E(NOE )=20.210 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1842.836 E(kin)=840.389 temperature=1048.087 | | Etotal =1002.447 grad(E)=111.376 E(BOND)=310.912 E(ANGL)=433.471 | | E(IMPR)=184.000 E(VDW )=17.399 E(CDIH)=43.006 E(NOE )=13.660 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1725.845 E(kin)=824.270 temperature=1027.984 | | Etotal =901.574 grad(E)=97.957 E(BOND)=265.339 E(ANGL)=421.894 | | E(IMPR)=126.605 E(VDW )=16.862 E(CDIH)=42.128 E(NOE )=28.747 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1749.716 E(kin)=834.990 temperature=1041.353 | | Etotal =914.726 grad(E)=104.559 E(BOND)=278.465 E(ANGL)=379.685 | | E(IMPR)=164.741 E(VDW )=16.044 E(CDIH)=45.204 E(NOE )=30.587 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1744.119 E(kin)=843.215 temperature=1051.611 | | Etotal =900.904 grad(E)=100.622 E(BOND)=243.399 E(ANGL)=428.118 | | E(IMPR)=144.961 E(VDW )=15.391 E(CDIH)=49.901 E(NOE )=19.135 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1734.328 E(kin)=800.583 temperature=998.443 | | Etotal =933.745 grad(E)=107.315 E(BOND)=278.535 E(ANGL)=403.130 | | E(IMPR)=165.999 E(VDW )=17.478 E(CDIH)=46.716 E(NOE )=21.887 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1717.989 E(kin)=829.337 temperature=1034.303 | | Etotal =888.652 grad(E)=99.225 E(BOND)=270.633 E(ANGL)=409.846 | | E(IMPR)=133.533 E(VDW )=17.569 E(CDIH)=44.376 E(NOE )=12.695 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1722.386 E(kin)=758.951 temperature=946.522 | | Etotal =963.435 grad(E)=104.354 E(BOND)=297.311 E(ANGL)=450.837 | | E(IMPR)=142.800 E(VDW )=17.102 E(CDIH)=43.501 E(NOE )=11.885 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1722.108 E(kin)=814.282 temperature=1015.527 | | Etotal =907.826 grad(E)=106.119 E(BOND)=295.852 E(ANGL)=400.182 | | E(IMPR)=129.834 E(VDW )=17.341 E(CDIH)=46.484 E(NOE )=18.132 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1746.991 E(kin)=827.029 temperature=1031.424 | | Etotal =919.963 grad(E)=105.974 E(BOND)=319.569 E(ANGL)=377.971 | | E(IMPR)=153.197 E(VDW )=16.658 E(CDIH)=35.283 E(NOE )=17.286 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1702.390 E(kin)=782.644 temperature=976.070 | | Etotal =919.746 grad(E)=103.766 E(BOND)=279.421 E(ANGL)=431.159 | | E(IMPR)=135.682 E(VDW )=16.587 E(CDIH)=45.248 E(NOE )=11.649 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1701.318 E(kin)=788.416 temperature=983.269 | | Etotal =912.902 grad(E)=100.337 E(BOND)=318.529 E(ANGL)=427.155 | | E(IMPR)=92.512 E(VDW )=16.458 E(CDIH)=45.065 E(NOE )=13.181 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1742.566 E(kin)=825.889 temperature=1030.003 | | Etotal =916.677 grad(E)=104.573 E(BOND)=298.502 E(ANGL)=392.354 | | E(IMPR)=147.600 E(VDW )=16.625 E(CDIH)=43.634 E(NOE )=17.963 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1733.390 E(kin)=811.073 temperature=1011.525 | | Etotal =922.317 grad(E)=97.705 E(BOND)=303.441 E(ANGL)=435.812 | | E(IMPR)=106.091 E(VDW )=17.199 E(CDIH)=44.151 E(NOE )=15.623 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1743.704 E(kin)=804.397 temperature=1003.199 | | Etotal =939.307 grad(E)=104.294 E(BOND)=268.980 E(ANGL)=447.260 | | E(IMPR)=143.354 E(VDW )=16.137 E(CDIH)=43.028 E(NOE )=20.548 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1691.960 E(kin)=815.697 temperature=1017.292 | | Etotal =876.263 grad(E)=100.212 E(BOND)=269.768 E(ANGL)=396.947 | | E(IMPR)=137.818 E(VDW )=16.485 E(CDIH)=40.872 E(NOE )=14.371 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1729.527 E(kin)=784.933 temperature=978.925 | | Etotal =944.594 grad(E)=99.855 E(BOND)=327.995 E(ANGL)=416.311 | | E(IMPR)=120.296 E(VDW )=16.396 E(CDIH)=43.164 E(NOE )=20.431 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1731.031 E(kin)=764.989 temperature=954.052 | | Etotal =966.042 grad(E)=104.168 E(BOND)=298.662 E(ANGL)=450.300 | | E(IMPR)=140.134 E(VDW )=16.749 E(CDIH)=39.173 E(NOE )=21.022 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1726.988 E(kin)=809.539 temperature=1009.612 | | Etotal =917.449 grad(E)=100.807 E(BOND)=274.373 E(ANGL)=415.052 | | E(IMPR)=152.165 E(VDW )=16.938 E(CDIH)=42.468 E(NOE )=16.453 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1712.341 E(kin)=785.961 temperature=980.207 | | Etotal =926.380 grad(E)=103.411 E(BOND)=298.345 E(ANGL)=439.883 | | E(IMPR)=114.610 E(VDW )=17.387 E(CDIH)=40.354 E(NOE )=15.801 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1718.186 E(kin)=802.362 temperature=1000.661 | | Etotal =915.824 grad(E)=101.504 E(BOND)=313.687 E(ANGL)=404.984 | | E(IMPR)=120.644 E(VDW )=19.205 E(CDIH)=34.122 E(NOE )=23.181 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1737.642 E(kin)=802.017 temperature=1000.231 | | Etotal =935.625 grad(E)=103.774 E(BOND)=305.634 E(ANGL)=435.435 | | E(IMPR)=120.504 E(VDW )=18.446 E(CDIH)=35.118 E(NOE )=20.488 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1704.259 E(kin)=779.139 temperature=971.699 | | Etotal =925.120 grad(E)=100.845 E(BOND)=309.273 E(ANGL)=433.785 | | E(IMPR)=118.273 E(VDW )=18.393 E(CDIH)=36.027 E(NOE )=9.368 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1697.668 E(kin)=872.494 temperature=1088.126 | | Etotal =825.174 grad(E)=90.397 E(BOND)=280.938 E(ANGL)=345.359 | | E(IMPR)=130.506 E(VDW )=19.609 E(CDIH)=38.939 E(NOE )=9.823 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1699.937 E(kin)=837.940 temperature=1045.032 | | Etotal =861.997 grad(E)=95.602 E(BOND)=290.992 E(ANGL)=380.452 | | E(IMPR)=112.344 E(VDW )=18.231 E(CDIH)=38.134 E(NOE )=21.844 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1720.422 E(kin)=799.585 temperature=997.198 | | Etotal =920.837 grad(E)=102.742 E(BOND)=306.895 E(ANGL)=389.292 | | E(IMPR)=141.059 E(VDW )=16.484 E(CDIH)=45.851 E(NOE )=21.256 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1715.591 E(kin)=809.058 temperature=1009.012 | | Etotal =906.533 grad(E)=102.348 E(BOND)=278.399 E(ANGL)=424.246 | | E(IMPR)=122.499 E(VDW )=17.874 E(CDIH)=42.998 E(NOE )=20.518 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1731.196 E(kin)=747.612 temperature=932.381 | | Etotal =983.584 grad(E)=105.993 E(BOND)=291.231 E(ANGL)=459.271 | | E(IMPR)=154.390 E(VDW )=17.268 E(CDIH)=41.597 E(NOE )=19.826 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1719.771 E(kin)=832.443 temperature=1038.177 | | Etotal =887.328 grad(E)=97.323 E(BOND)=291.857 E(ANGL)=421.259 | | E(IMPR)=105.326 E(VDW )=16.819 E(CDIH)=35.292 E(NOE )=16.775 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1716.446 E(kin)=782.803 temperature=976.269 | | Etotal =933.642 grad(E)=104.741 E(BOND)=290.355 E(ANGL)=446.513 | | E(IMPR)=117.545 E(VDW )=16.083 E(CDIH)=40.739 E(NOE )=22.406 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1713.520 E(kin)=835.163 temperature=1041.569 | | Etotal =878.357 grad(E)=100.232 E(BOND)=281.381 E(ANGL)=423.006 | | E(IMPR)=100.769 E(VDW )=16.354 E(CDIH)=39.640 E(NOE )=17.207 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1691.746 E(kin)=805.659 temperature=1004.773 | | Etotal =886.087 grad(E)=97.328 E(BOND)=299.421 E(ANGL)=389.188 | | E(IMPR)=126.802 E(VDW )=15.346 E(CDIH)=30.634 E(NOE )=24.696 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1717.367 E(kin)=809.535 temperature=1009.608 | | Etotal =907.831 grad(E)=102.897 E(BOND)=300.288 E(ANGL)=436.831 | | E(IMPR)=108.547 E(VDW )=14.686 E(CDIH)=28.427 E(NOE )=19.053 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1711.519 E(kin)=807.769 temperature=1007.405 | | Etotal =903.750 grad(E)=100.269 E(BOND)=299.162 E(ANGL)=406.631 | | E(IMPR)=129.452 E(VDW )=14.393 E(CDIH)=30.004 E(NOE )=24.108 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1697.778 E(kin)=779.362 temperature=971.977 | | Etotal =918.416 grad(E)=99.736 E(BOND)=327.551 E(ANGL)=416.733 | | E(IMPR)=99.333 E(VDW )=14.727 E(CDIH)=35.718 E(NOE )=24.355 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1706.772 E(kin)=779.230 temperature=971.813 | | Etotal =927.542 grad(E)=99.964 E(BOND)=338.909 E(ANGL)=407.602 | | E(IMPR)=116.002 E(VDW )=15.161 E(CDIH)=34.362 E(NOE )=15.506 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1710.358 E(kin)=831.239 temperature=1036.676 | | Etotal =879.119 grad(E)=100.671 E(BOND)=305.224 E(ANGL)=389.614 | | E(IMPR)=110.398 E(VDW )=14.809 E(CDIH)=39.507 E(NOE )=19.567 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1735.797 E(kin)=798.000 temperature=995.222 | | Etotal =937.797 grad(E)=104.327 E(BOND)=328.253 E(ANGL)=365.333 | | E(IMPR)=159.418 E(VDW )=15.394 E(CDIH)=42.099 E(NOE )=27.301 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1711.368 E(kin)=833.133 temperature=1039.038 | | Etotal =878.235 grad(E)=95.027 E(BOND)=259.363 E(ANGL)=420.455 | | E(IMPR)=114.307 E(VDW )=15.977 E(CDIH)=38.904 E(NOE )=29.228 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1697.665 E(kin)=810.326 temperature=1010.594 | | Etotal =887.339 grad(E)=97.979 E(BOND)=330.981 E(ANGL)=377.875 | | E(IMPR)=105.481 E(VDW )=16.729 E(CDIH)=36.975 E(NOE )=19.298 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1693.400 E(kin)=810.577 temperature=1010.906 | | Etotal =882.824 grad(E)=93.343 E(BOND)=291.103 E(ANGL)=375.437 | | E(IMPR)=135.273 E(VDW )=17.634 E(CDIH)=44.560 E(NOE )=18.817 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1723.731 E(kin)=840.155 temperature=1047.795 | | Etotal =883.576 grad(E)=95.185 E(BOND)=284.967 E(ANGL)=407.553 | | E(IMPR)=103.404 E(VDW )=17.390 E(CDIH)=43.014 E(NOE )=27.249 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1716.829 E(kin)=817.388 temperature=1019.401 | | Etotal =899.441 grad(E)=99.241 E(BOND)=286.843 E(ANGL)=411.394 | | E(IMPR)=121.167 E(VDW )=17.390 E(CDIH)=40.492 E(NOE )=22.155 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1694.355 E(kin)=849.714 temperature=1059.717 | | Etotal =844.641 grad(E)=94.003 E(BOND)=260.752 E(ANGL)=407.942 | | E(IMPR)=103.546 E(VDW )=17.685 E(CDIH)=32.867 E(NOE )=21.850 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1678.459 E(kin)=816.546 temperature=1018.351 | | Etotal =861.913 grad(E)=93.041 E(BOND)=271.068 E(ANGL)=430.628 | | E(IMPR)=90.075 E(VDW )=17.536 E(CDIH)=31.267 E(NOE )=21.340 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1708.415 E(kin)=785.663 temperature=979.836 | | Etotal =922.751 grad(E)=99.813 E(BOND)=287.799 E(ANGL)=454.494 | | E(IMPR)=112.360 E(VDW )=16.402 E(CDIH)=37.905 E(NOE )=13.791 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1690.306 E(kin)=780.855 temperature=973.839 | | Etotal =909.451 grad(E)=101.395 E(BOND)=314.560 E(ANGL)=420.644 | | E(IMPR)=111.751 E(VDW )=15.531 E(CDIH)=34.256 E(NOE )=12.708 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1685.174 E(kin)=816.049 temperature=1017.731 | | Etotal =869.125 grad(E)=92.753 E(BOND)=316.334 E(ANGL)=384.780 | | E(IMPR)=100.141 E(VDW )=14.525 E(CDIH)=32.653 E(NOE )=20.692 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1693.766 E(kin)=761.046 temperature=949.135 | | Etotal =932.720 grad(E)=98.275 E(BOND)=315.371 E(ANGL)=443.949 | | E(IMPR)=106.462 E(VDW )=13.987 E(CDIH)=32.167 E(NOE )=20.784 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1708.395 E(kin)=851.582 temperature=1062.045 | | Etotal =856.814 grad(E)=94.626 E(BOND)=311.248 E(ANGL)=394.195 | | E(IMPR)=90.544 E(VDW )=14.549 E(CDIH)=31.322 E(NOE )=14.957 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1724.080 E(kin)=743.318 temperature=927.025 | | Etotal =980.762 grad(E)=100.342 E(BOND)=305.589 E(ANGL)=495.677 | | E(IMPR)=104.973 E(VDW )=14.007 E(CDIH)=31.849 E(NOE )=28.667 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1683.763 E(kin)=716.427 temperature=893.488 | | Etotal =967.337 grad(E)=100.213 E(BOND)=365.317 E(ANGL)=441.572 | | E(IMPR)=101.332 E(VDW )=13.438 E(CDIH)=30.708 E(NOE )=14.970 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1694.495 E(kin)=820.342 temperature=1023.085 | | Etotal =874.153 grad(E)=96.939 E(BOND)=268.538 E(ANGL)=435.490 | | E(IMPR)=90.915 E(VDW )=13.379 E(CDIH)=29.575 E(NOE )=36.256 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1683.031 E(kin)=814.978 temperature=1016.395 | | Etotal =868.054 grad(E)=94.267 E(BOND)=288.494 E(ANGL)=413.383 | | E(IMPR)=101.323 E(VDW )=12.638 E(CDIH)=30.037 E(NOE )=22.179 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1696.146 E(kin)=806.619 temperature=1005.970 | | Etotal =889.528 grad(E)=96.092 E(BOND)=336.016 E(ANGL)=377.899 | | E(IMPR)=113.710 E(VDW )=12.664 E(CDIH)=28.091 E(NOE )=21.148 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1713.179 E(kin)=763.829 temperature=952.605 | | Etotal =949.350 grad(E)=99.517 E(BOND)=319.051 E(ANGL)=445.524 | | E(IMPR)=108.993 E(VDW )=13.813 E(CDIH)=34.734 E(NOE )=27.235 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1712.139 E(kin)=804.111 temperature=1002.843 | | Etotal =908.028 grad(E)=96.969 E(BOND)=255.599 E(ANGL)=445.282 | | E(IMPR)=138.281 E(VDW )=14.614 E(CDIH)=38.255 E(NOE )=15.997 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1711.149 E(kin)=842.707 temperature=1050.977 | | Etotal =868.442 grad(E)=95.030 E(BOND)=297.955 E(ANGL)=385.765 | | E(IMPR)=108.852 E(VDW )=15.151 E(CDIH)=38.613 E(NOE )=22.106 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1707.941 E(kin)=796.943 temperature=993.903 | | Etotal =910.999 grad(E)=95.709 E(BOND)=339.447 E(ANGL)=372.976 | | E(IMPR)=119.208 E(VDW )=15.851 E(CDIH)=33.425 E(NOE )=30.091 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1695.980 E(kin)=860.027 temperature=1072.578 | | Etotal =835.953 grad(E)=91.685 E(BOND)=284.425 E(ANGL)=359.904 | | E(IMPR)=101.495 E(VDW )=16.970 E(CDIH)=31.757 E(NOE )=41.402 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1723.728 E(kin)=786.723 temperature=981.158 | | Etotal =937.004 grad(E)=98.809 E(BOND)=323.242 E(ANGL)=449.559 | | E(IMPR)=91.208 E(VDW )=17.482 E(CDIH)=37.884 E(NOE )=17.628 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1723.332 E(kin)=788.049 temperature=982.812 | | Etotal =935.283 grad(E)=99.064 E(BOND)=338.588 E(ANGL)=400.893 | | E(IMPR)=116.881 E(VDW )=17.632 E(CDIH)=37.621 E(NOE )=23.669 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1719.281 E(kin)=802.853 temperature=1001.274 | | Etotal =916.428 grad(E)=102.616 E(BOND)=241.990 E(ANGL)=485.979 | | E(IMPR)=118.212 E(VDW )=16.874 E(CDIH)=35.638 E(NOE )=17.736 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1711.287 E(kin)=813.752 temperature=1014.867 | | Etotal =897.535 grad(E)=99.103 E(BOND)=313.824 E(ANGL)=425.973 | | E(IMPR)=94.584 E(VDW )=17.460 E(CDIH)=29.810 E(NOE )=15.884 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1680.497 E(kin)=851.127 temperature=1061.479 | | Etotal =829.369 grad(E)=95.359 E(BOND)=272.714 E(ANGL)=388.902 | | E(IMPR)=101.876 E(VDW )=19.368 E(CDIH)=26.921 E(NOE )=19.588 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1694.641 E(kin)=770.438 temperature=960.848 | | Etotal =924.203 grad(E)=100.225 E(BOND)=296.164 E(ANGL)=452.220 | | E(IMPR)=113.380 E(VDW )=19.067 E(CDIH)=28.304 E(NOE )=15.069 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1711.768 E(kin)=833.247 temperature=1039.179 | | Etotal =878.522 grad(E)=99.437 E(BOND)=255.455 E(ANGL)=433.992 | | E(IMPR)=124.117 E(VDW )=18.627 E(CDIH)=30.715 E(NOE )=15.616 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1693.682 E(kin)=787.438 temperature=982.049 | | Etotal =906.244 grad(E)=98.301 E(BOND)=324.791 E(ANGL)=414.836 | | E(IMPR)=100.382 E(VDW )=18.579 E(CDIH)=30.756 E(NOE )=16.899 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1715.660 E(kin)=852.420 temperature=1063.091 | | Etotal =863.240 grad(E)=98.283 E(BOND)=273.585 E(ANGL)=428.758 | | E(IMPR)=94.730 E(VDW )=19.551 E(CDIH)=33.326 E(NOE )=13.290 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1706.694 E(kin)=776.587 temperature=968.516 | | Etotal =930.107 grad(E)=102.741 E(BOND)=317.695 E(ANGL)=422.010 | | E(IMPR)=115.881 E(VDW )=19.595 E(CDIH)=35.115 E(NOE )=19.811 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1708.761 E(kin)=819.457 temperature=1021.981 | | Etotal =889.305 grad(E)=98.489 E(BOND)=313.702 E(ANGL)=389.230 | | E(IMPR)=106.925 E(VDW )=19.526 E(CDIH)=34.270 E(NOE )=25.652 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1701.243 E(kin)=764.748 temperature=953.751 | | Etotal =936.495 grad(E)=101.029 E(BOND)=302.754 E(ANGL)=431.542 | | E(IMPR)=130.223 E(VDW )=18.604 E(CDIH)=36.369 E(NOE )=17.003 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1712.629 E(kin)=826.869 temperature=1031.225 | | Etotal =885.761 grad(E)=96.359 E(BOND)=293.780 E(ANGL)=385.269 | | E(IMPR)=133.077 E(VDW )=17.261 E(CDIH)=35.765 E(NOE )=20.609 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1723.575 E(kin)=778.438 temperature=970.824 | | Etotal =945.137 grad(E)=104.221 E(BOND)=319.522 E(ANGL)=428.275 | | E(IMPR)=113.865 E(VDW )=17.457 E(CDIH)=35.395 E(NOE )=30.622 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1720.361 E(kin)=800.438 temperature=998.262 | | Etotal =919.922 grad(E)=105.425 E(BOND)=324.465 E(ANGL)=389.367 | | E(IMPR)=137.571 E(VDW )=16.187 E(CDIH)=28.828 E(NOE )=23.504 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1697.122 E(kin)=766.368 temperature=955.772 | | Etotal =930.754 grad(E)=101.274 E(BOND)=333.422 E(ANGL)=405.762 | | E(IMPR)=118.245 E(VDW )=15.909 E(CDIH)=34.292 E(NOE )=23.124 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1702.471 E(kin)=810.448 temperature=1010.746 | | Etotal =892.023 grad(E)=100.856 E(BOND)=289.281 E(ANGL)=413.660 | | E(IMPR)=114.444 E(VDW )=15.875 E(CDIH)=31.514 E(NOE )=27.249 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1706.255 E(kin)=771.095 temperature=961.666 | | Etotal =935.161 grad(E)=100.379 E(BOND)=315.733 E(ANGL)=414.909 | | E(IMPR)=133.662 E(VDW )=15.393 E(CDIH)=39.130 E(NOE )=16.334 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1730.932 E(kin)=748.232 temperature=933.153 | | Etotal =982.700 grad(E)=101.637 E(BOND)=365.572 E(ANGL)=426.576 | | E(IMPR)=113.803 E(VDW )=14.794 E(CDIH)=40.333 E(NOE )=21.623 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1728.064 E(kin)=852.338 temperature=1062.989 | | Etotal =875.726 grad(E)=97.350 E(BOND)=239.191 E(ANGL)=431.284 | | E(IMPR)=131.708 E(VDW )=14.230 E(CDIH)=35.868 E(NOE )=23.446 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1714.168 E(kin)=805.783 temperature=1004.928 | | Etotal =908.384 grad(E)=100.473 E(BOND)=321.819 E(ANGL)=415.697 | | E(IMPR)=103.300 E(VDW )=13.827 E(CDIH)=32.930 E(NOE )=20.812 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1708.210 E(kin)=779.748 temperature=972.459 | | Etotal =928.462 grad(E)=101.671 E(BOND)=307.045 E(ANGL)=426.365 | | E(IMPR)=128.717 E(VDW )=15.708 E(CDIH)=30.069 E(NOE )=20.558 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1713.046 E(kin)=800.556 temperature=998.409 | | Etotal =912.490 grad(E)=96.195 E(BOND)=312.996 E(ANGL)=408.375 | | E(IMPR)=118.530 E(VDW )=18.042 E(CDIH)=38.832 E(NOE )=15.715 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1719.867 E(kin)=799.861 temperature=997.543 | | Etotal =920.005 grad(E)=100.821 E(BOND)=277.770 E(ANGL)=438.079 | | E(IMPR)=134.173 E(VDW )=18.900 E(CDIH)=39.660 E(NOE )=11.422 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1722.186 E(kin)=830.318 temperature=1035.527 | | Etotal =891.868 grad(E)=101.283 E(BOND)=278.776 E(ANGL)=405.333 | | E(IMPR)=122.185 E(VDW )=17.539 E(CDIH)=40.406 E(NOE )=27.628 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1735.155 E(kin)=785.834 temperature=980.048 | | Etotal =949.322 grad(E)=106.198 E(BOND)=327.849 E(ANGL)=415.571 | | E(IMPR)=123.537 E(VDW )=17.221 E(CDIH)=39.077 E(NOE )=26.067 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1710.569 E(kin)=810.440 temperature=1010.736 | | Etotal =900.129 grad(E)=101.507 E(BOND)=324.200 E(ANGL)=382.052 | | E(IMPR)=124.850 E(VDW )=17.274 E(CDIH)=33.486 E(NOE )=18.266 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1714.744 E(kin)=789.109 temperature=984.133 | | Etotal =925.635 grad(E)=103.455 E(BOND)=272.479 E(ANGL)=469.162 | | E(IMPR)=112.123 E(VDW )=16.100 E(CDIH)=39.917 E(NOE )=15.854 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1719.929 E(kin)=771.448 temperature=962.108 | | Etotal =948.481 grad(E)=102.080 E(BOND)=320.943 E(ANGL)=441.145 | | E(IMPR)=116.809 E(VDW )=15.320 E(CDIH)=38.249 E(NOE )=16.015 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1722.098 E(kin)=777.740 temperature=969.955 | | Etotal =944.358 grad(E)=99.049 E(BOND)=332.444 E(ANGL)=408.807 | | E(IMPR)=108.041 E(VDW )=16.020 E(CDIH)=41.243 E(NOE )=37.802 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1706.503 E(kin)=788.878 temperature=983.845 | | Etotal =917.625 grad(E)=100.243 E(BOND)=312.059 E(ANGL)=404.825 | | E(IMPR)=137.964 E(VDW )=13.853 E(CDIH)=39.017 E(NOE )=9.907 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1714.342 E(kin)=785.966 temperature=980.213 | | Etotal =928.376 grad(E)=102.026 E(BOND)=289.429 E(ANGL)=438.311 | | E(IMPR)=120.404 E(VDW )=13.857 E(CDIH)=43.434 E(NOE )=22.941 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1702.793 E(kin)=830.882 temperature=1036.230 | | Etotal =871.911 grad(E)=97.113 E(BOND)=275.290 E(ANGL)=397.623 | | E(IMPR)=131.397 E(VDW )=13.681 E(CDIH)=38.086 E(NOE )=15.834 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1735.295 E(kin)=782.996 temperature=976.509 | | Etotal =952.299 grad(E)=104.015 E(BOND)=334.553 E(ANGL)=424.656 | | E(IMPR)=122.818 E(VDW )=14.395 E(CDIH)=36.820 E(NOE )=19.056 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1724.431 E(kin)=792.959 temperature=988.935 | | Etotal =931.472 grad(E)=98.259 E(BOND)=320.019 E(ANGL)=435.887 | | E(IMPR)=101.290 E(VDW )=16.002 E(CDIH)=35.405 E(NOE )=22.869 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1738.740 E(kin)=792.197 temperature=987.984 | | Etotal =946.543 grad(E)=102.629 E(BOND)=274.772 E(ANGL)=426.391 | | E(IMPR)=166.691 E(VDW )=16.872 E(CDIH)=29.304 E(NOE )=32.513 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1713.930 E(kin)=823.966 temperature=1027.604 | | Etotal =889.964 grad(E)=99.929 E(BOND)=291.466 E(ANGL)=379.039 | | E(IMPR)=142.762 E(VDW )=18.812 E(CDIH)=36.073 E(NOE )=21.811 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1747.646 E(kin)=879.037 temperature=1096.287 | | Etotal =868.609 grad(E)=98.812 E(BOND)=305.728 E(ANGL)=382.392 | | E(IMPR)=105.901 E(VDW )=20.149 E(CDIH)=34.894 E(NOE )=19.545 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1756.630 E(kin)=800.657 temperature=998.535 | | Etotal =955.973 grad(E)=105.332 E(BOND)=316.070 E(ANGL)=413.089 | | E(IMPR)=157.425 E(VDW )=20.912 E(CDIH)=29.759 E(NOE )=18.717 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1742.036 E(kin)=788.741 temperature=983.674 | | Etotal =953.295 grad(E)=102.476 E(BOND)=335.048 E(ANGL)=422.495 | | E(IMPR)=126.044 E(VDW )=20.037 E(CDIH)=32.178 E(NOE )=17.493 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1734.126 E(kin)=814.148 temperature=1015.361 | | Etotal =919.978 grad(E)=104.814 E(BOND)=312.815 E(ANGL)=401.004 | | E(IMPR)=135.326 E(VDW )=21.755 E(CDIH)=31.447 E(NOE )=17.631 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1743.878 E(kin)=834.766 temperature=1041.073 | | Etotal =909.113 grad(E)=101.059 E(BOND)=254.547 E(ANGL)=436.841 | | E(IMPR)=145.769 E(VDW )=21.191 E(CDIH)=34.654 E(NOE )=16.110 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1739.480 E(kin)=788.559 temperature=983.447 | | Etotal =950.921 grad(E)=103.812 E(BOND)=282.012 E(ANGL)=468.001 | | E(IMPR)=121.456 E(VDW )=19.772 E(CDIH)=35.601 E(NOE )=24.079 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1728.395 E(kin)=792.287 temperature=988.097 | | Etotal =936.108 grad(E)=102.071 E(BOND)=308.085 E(ANGL)=436.589 | | E(IMPR)=119.705 E(VDW )=20.042 E(CDIH)=41.437 E(NOE )=10.250 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1737.366 E(kin)=833.656 temperature=1039.690 | | Etotal =903.710 grad(E)=98.469 E(BOND)=282.416 E(ANGL)=400.847 | | E(IMPR)=132.533 E(VDW )=19.639 E(CDIH)=33.875 E(NOE )=34.401 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1723.907 E(kin)=785.022 temperature=979.037 | | Etotal =938.884 grad(E)=103.112 E(BOND)=314.118 E(ANGL)=444.011 | | E(IMPR)=98.762 E(VDW )=18.431 E(CDIH)=39.894 E(NOE )=23.668 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1723.806 E(kin)=810.347 temperature=1010.620 | | Etotal =913.459 grad(E)=101.747 E(BOND)=314.878 E(ANGL)=395.203 | | E(IMPR)=123.929 E(VDW )=17.721 E(CDIH)=42.958 E(NOE )=18.770 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1703.802 E(kin)=818.756 temperature=1021.107 | | Etotal =885.046 grad(E)=94.056 E(BOND)=262.491 E(ANGL)=429.517 | | E(IMPR)=116.379 E(VDW )=16.527 E(CDIH)=39.452 E(NOE )=20.681 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1744.123 E(kin)=813.575 temperature=1014.646 | | Etotal =930.549 grad(E)=102.542 E(BOND)=310.400 E(ANGL)=420.509 | | E(IMPR)=117.293 E(VDW )=17.213 E(CDIH)=47.868 E(NOE )=17.265 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1751.820 E(kin)=796.883 temperature=993.829 | | Etotal =954.937 grad(E)=102.025 E(BOND)=328.812 E(ANGL)=422.630 | | E(IMPR)=123.481 E(VDW )=16.863 E(CDIH)=44.002 E(NOE )=19.150 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1725.684 E(kin)=815.812 temperature=1017.436 | | Etotal =909.871 grad(E)=100.198 E(BOND)=292.172 E(ANGL)=434.467 | | E(IMPR)=106.066 E(VDW )=18.028 E(CDIH)=33.620 E(NOE )=25.519 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1756.026 E(kin)=804.723 temperature=1003.607 | | Etotal =951.303 grad(E)=103.724 E(BOND)=360.496 E(ANGL)=396.480 | | E(IMPR)=126.397 E(VDW )=18.557 E(CDIH)=34.158 E(NOE )=15.214 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1740.937 E(kin)=822.230 temperature=1025.440 | | Etotal =918.706 grad(E)=98.451 E(BOND)=289.478 E(ANGL)=462.003 | | E(IMPR)=99.188 E(VDW )=18.411 E(CDIH)=37.563 E(NOE )=12.063 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1724.443 E(kin)=823.736 temperature=1027.318 | | Etotal =900.707 grad(E)=99.345 E(BOND)=294.566 E(ANGL)=437.659 | | E(IMPR)=98.385 E(VDW )=17.491 E(CDIH)=35.268 E(NOE )=17.337 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1711.331 E(kin)=800.020 temperature=997.741 | | Etotal =911.310 grad(E)=100.568 E(BOND)=319.136 E(ANGL)=405.757 | | E(IMPR)=114.368 E(VDW )=16.842 E(CDIH)=34.464 E(NOE )=20.743 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1730.284 E(kin)=819.987 temperature=1022.643 | | Etotal =910.297 grad(E)=98.542 E(BOND)=335.756 E(ANGL)=392.104 | | E(IMPR)=109.625 E(VDW )=19.209 E(CDIH)=36.392 E(NOE )=17.211 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1737.589 E(kin)=834.086 temperature=1040.226 | | Etotal =903.503 grad(E)=97.726 E(BOND)=347.520 E(ANGL)=397.892 | | E(IMPR)=95.030 E(VDW )=18.822 E(CDIH)=31.540 E(NOE )=12.699 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1744.763 E(kin)=756.016 temperature=942.861 | | Etotal =988.747 grad(E)=105.778 E(BOND)=301.056 E(ANGL)=528.192 | | E(IMPR)=84.164 E(VDW )=17.958 E(CDIH)=39.418 E(NOE )=17.959 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1715.542 E(kin)=807.814 temperature=1007.461 | | Etotal =907.728 grad(E)=99.769 E(BOND)=294.140 E(ANGL)=423.936 | | E(IMPR)=120.944 E(VDW )=17.272 E(CDIH)=32.986 E(NOE )=18.451 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1719.775 E(kin)=776.725 temperature=968.688 | | Etotal =943.051 grad(E)=101.308 E(BOND)=320.619 E(ANGL)=440.408 | | E(IMPR)=113.214 E(VDW )=17.643 E(CDIH)=35.096 E(NOE )=16.070 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1732.259 E(kin)=772.635 temperature=963.588 | | Etotal =959.624 grad(E)=102.133 E(BOND)=355.367 E(ANGL)=418.595 | | E(IMPR)=111.858 E(VDW )=16.981 E(CDIH)=38.116 E(NOE )=18.707 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1723.088 E(kin)=787.560 temperature=982.202 | | Etotal =935.528 grad(E)=101.946 E(BOND)=320.164 E(ANGL)=448.575 | | E(IMPR)=96.133 E(VDW )=17.541 E(CDIH)=36.325 E(NOE )=16.790 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1717.875 E(kin)=792.540 temperature=988.412 | | Etotal =925.335 grad(E)=101.428 E(BOND)=334.916 E(ANGL)=421.460 | | E(IMPR)=95.893 E(VDW )=15.366 E(CDIH)=28.710 E(NOE )=28.990 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1705.999 E(kin)=805.248 temperature=1004.260 | | Etotal =900.752 grad(E)=101.173 E(BOND)=278.688 E(ANGL)=456.794 | | E(IMPR)=94.890 E(VDW )=15.236 E(CDIH)=31.674 E(NOE )=23.469 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1706.076 E(kin)=792.496 temperature=988.357 | | Etotal =913.580 grad(E)=99.812 E(BOND)=288.289 E(ANGL)=436.666 | | E(IMPR)=117.236 E(VDW )=15.196 E(CDIH)=31.484 E(NOE )=24.709 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1728.008 E(kin)=808.286 temperature=1008.049 | | Etotal =919.723 grad(E)=98.759 E(BOND)=326.236 E(ANGL)=431.263 | | E(IMPR)=99.457 E(VDW )=15.103 E(CDIH)=28.620 E(NOE )=19.044 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1728.364 E(kin)=748.684 temperature=933.718 | | Etotal =979.679 grad(E)=101.982 E(BOND)=344.152 E(ANGL)=441.461 | | E(IMPR)=132.340 E(VDW )=14.341 E(CDIH)=32.864 E(NOE )=14.522 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1730.386 E(kin)=847.115 temperature=1056.475 | | Etotal =883.271 grad(E)=98.481 E(BOND)=273.411 E(ANGL)=422.936 | | E(IMPR)=118.562 E(VDW )=13.670 E(CDIH)=29.151 E(NOE )=25.541 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1690.364 E(kin)=830.842 temperature=1036.180 | | Etotal =859.522 grad(E)=95.702 E(BOND)=312.574 E(ANGL)=408.563 | | E(IMPR)=82.583 E(VDW )=14.379 E(CDIH)=24.742 E(NOE )=16.681 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1701.005 E(kin)=802.108 temperature=1000.345 | | Etotal =898.897 grad(E)=95.363 E(BOND)=347.713 E(ANGL)=393.399 | | E(IMPR)=89.467 E(VDW )=14.828 E(CDIH)=31.622 E(NOE )=21.868 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1733.924 E(kin)=789.356 temperature=984.442 | | Etotal =944.567 grad(E)=101.717 E(BOND)=332.999 E(ANGL)=428.635 | | E(IMPR)=111.293 E(VDW )=15.553 E(CDIH)=31.879 E(NOE )=24.208 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1745.347 E(kin)=793.435 temperature=989.529 | | Etotal =951.912 grad(E)=104.705 E(BOND)=338.710 E(ANGL)=433.440 | | E(IMPR)=112.613 E(VDW )=15.850 E(CDIH)=32.331 E(NOE )=18.969 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1723.650 E(kin)=756.951 temperature=944.028 | | Etotal =966.698 grad(E)=98.552 E(BOND)=355.781 E(ANGL)=431.540 | | E(IMPR)=103.762 E(VDW )=15.339 E(CDIH)=39.926 E(NOE )=20.350 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1730.760 E(kin)=812.166 temperature=1012.888 | | Etotal =918.595 grad(E)=102.451 E(BOND)=280.966 E(ANGL)=440.965 | | E(IMPR)=114.708 E(VDW )=15.657 E(CDIH)=40.198 E(NOE )=26.100 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3211.436 E(kin)=814.918 temperature=1016.320 | | Etotal =2396.518 grad(E)=128.662 E(BOND)=289.849 E(ANGL)=439.246 | | E(IMPR)=104.338 E(VDW )=9.712 E(CDIH)=1529.755 E(NOE )=23.618 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1569.046 E(kin)=732.779 temperature=913.882 | | Etotal =836.267 grad(E)=78.321 E(BOND)=244.452 E(ANGL)=387.362 | | E(IMPR)=62.998 E(VDW )=7.930 E(CDIH)=26.456 E(NOE )=107.068 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961981 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1571.567 E(kin)=732.779 temperature=913.882 | | Etotal =838.788 grad(E)=78.322 E(BOND)=244.452 E(ANGL)=387.362 | | E(IMPR)=62.998 E(VDW )=10.451 E(CDIH)=26.456 E(NOE )=107.068 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1438.687 E(kin)=749.757 temperature=935.056 | | Etotal =688.930 grad(E)=80.054 E(BOND)=189.367 E(ANGL)=313.760 | | E(IMPR)=94.330 E(VDW )=9.658 E(CDIH)=40.119 E(NOE )=41.696 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03895 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1441.750 E(kin)=749.757 temperature=935.056 | | Etotal =691.993 grad(E)=80.055 E(BOND)=189.367 E(ANGL)=313.760 | | E(IMPR)=94.330 E(VDW )=12.721 E(CDIH)=40.119 E(NOE )=41.696 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1448.108 E(kin)=674.464 temperature=841.154 | | Etotal =773.644 grad(E)=77.287 E(BOND)=206.403 E(ANGL)=347.492 | | E(IMPR)=87.301 E(VDW )=19.350 E(CDIH)=30.725 E(NOE )=82.372 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989593 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1454.666 E(kin)=674.464 temperature=841.154 | | Etotal =780.202 grad(E)=77.290 E(BOND)=206.403 E(ANGL)=347.492 | | E(IMPR)=87.301 E(VDW )=25.908 E(CDIH)=30.725 E(NOE )=82.372 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1399.361 E(kin)=624.875 temperature=779.310 | | Etotal =774.486 grad(E)=80.485 E(BOND)=218.438 E(ANGL)=348.621 | | E(IMPR)=80.934 E(VDW )=38.179 E(CDIH)=49.626 E(NOE )=38.688 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974137 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1412.870 E(kin)=624.875 temperature=779.310 | | Etotal =787.995 grad(E)=80.487 E(BOND)=218.438 E(ANGL)=348.621 | | E(IMPR)=80.934 E(VDW )=51.688 E(CDIH)=49.626 E(NOE )=38.688 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1286.138 E(kin)=597.965 temperature=745.749 | | Etotal =688.173 grad(E)=75.842 E(BOND)=210.487 E(ANGL)=306.331 | | E(IMPR)=74.313 E(VDW )=24.474 E(CDIH)=21.370 E(NOE )=51.198 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994332 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1293.807 E(kin)=597.965 temperature=745.749 | | Etotal =695.842 grad(E)=75.842 E(BOND)=210.487 E(ANGL)=306.331 | | E(IMPR)=74.313 E(VDW )=32.143 E(CDIH)=21.370 E(NOE )=51.198 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1211.676 E(kin)=568.121 temperature=708.529 | | Etotal =643.556 grad(E)=75.478 E(BOND)=184.228 E(ANGL)=305.336 | | E(IMPR)=59.237 E(VDW )=27.211 E(CDIH)=22.219 E(NOE )=45.324 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01218 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1219.940 E(kin)=568.121 temperature=708.529 | | Etotal =651.819 grad(E)=75.483 E(BOND)=184.228 E(ANGL)=305.336 | | E(IMPR)=59.237 E(VDW )=35.475 E(CDIH)=22.219 E(NOE )=45.324 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1159.004 E(kin)=521.626 temperature=650.544 | | Etotal =637.378 grad(E)=74.529 E(BOND)=193.411 E(ANGL)=253.031 | | E(IMPR)=69.306 E(VDW )=32.523 E(CDIH)=32.752 E(NOE )=56.355 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00084 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1168.556 E(kin)=521.626 temperature=650.544 | | Etotal =646.930 grad(E)=74.529 E(BOND)=193.411 E(ANGL)=253.031 | | E(IMPR)=69.306 E(VDW )=42.076 E(CDIH)=32.752 E(NOE )=56.355 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1069.792 E(kin)=478.882 temperature=597.235 | | Etotal =590.910 grad(E)=74.384 E(BOND)=171.322 E(ANGL)=252.772 | | E(IMPR)=56.852 E(VDW )=40.018 E(CDIH)=27.536 E(NOE )=42.410 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995392 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1081.524 E(kin)=478.882 temperature=597.235 | | Etotal =602.642 grad(E)=74.390 E(BOND)=171.322 E(ANGL)=252.772 | | E(IMPR)=56.852 E(VDW )=51.750 E(CDIH)=27.536 E(NOE )=42.410 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1008.158 E(kin)=427.282 temperature=532.882 | | Etotal =580.877 grad(E)=76.261 E(BOND)=151.905 E(ANGL)=249.998 | | E(IMPR)=74.125 E(VDW )=31.759 E(CDIH)=8.609 E(NOE )=64.481 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968876 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1016.063 E(kin)=427.282 temperature=532.882 | | Etotal =588.781 grad(E)=76.279 E(BOND)=151.905 E(ANGL)=249.998 | | E(IMPR)=74.125 E(VDW )=39.663 E(CDIH)=8.609 E(NOE )=64.481 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=920.864 E(kin)=416.101 temperature=518.938 | | Etotal =504.763 grad(E)=68.557 E(BOND)=127.131 E(ANGL)=225.819 | | E(IMPR)=57.512 E(VDW )=23.137 E(CDIH)=30.123 E(NOE )=41.042 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03788 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=925.952 E(kin)=416.101 temperature=518.938 | | Etotal =509.851 grad(E)=68.559 E(BOND)=127.131 E(ANGL)=225.819 | | E(IMPR)=57.512 E(VDW )=28.225 E(CDIH)=30.123 E(NOE )=41.042 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=838.834 E(kin)=376.093 temperature=469.043 | | Etotal =462.741 grad(E)=65.616 E(BOND)=121.681 E(ANGL)=184.953 | | E(IMPR)=51.768 E(VDW )=25.952 E(CDIH)=17.531 E(NOE )=60.855 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04232 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=843.969 E(kin)=376.093 temperature=469.043 | | Etotal =467.876 grad(E)=65.624 E(BOND)=121.681 E(ANGL)=184.953 | | E(IMPR)=51.768 E(VDW )=31.088 E(CDIH)=17.531 E(NOE )=60.855 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=776.294 E(kin)=305.570 temperature=381.090 | | Etotal =470.724 grad(E)=67.986 E(BOND)=121.382 E(ANGL)=204.318 | | E(IMPR)=44.086 E(VDW )=24.546 E(CDIH)=7.141 E(NOE )=69.250 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952725 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=780.261 E(kin)=305.570 temperature=381.090 | | Etotal =474.691 grad(E)=67.989 E(BOND)=121.382 E(ANGL)=204.318 | | E(IMPR)=44.086 E(VDW )=28.513 E(CDIH)=7.141 E(NOE )=69.250 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=689.396 E(kin)=293.297 temperature=365.783 | | Etotal =396.100 grad(E)=59.118 E(BOND)=94.539 E(ANGL)=162.461 | | E(IMPR)=38.138 E(VDW )=24.595 E(CDIH)=13.936 E(NOE )=62.431 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04509 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=693.727 E(kin)=293.297 temperature=365.783 | | Etotal =400.431 grad(E)=59.131 E(BOND)=94.539 E(ANGL)=162.461 | | E(IMPR)=38.138 E(VDW )=28.925 E(CDIH)=13.936 E(NOE )=62.431 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=598.497 E(kin)=253.664 temperature=316.356 | | Etotal =344.833 grad(E)=53.057 E(BOND)=81.869 E(ANGL)=132.566 | | E(IMPR)=37.804 E(VDW )=17.667 E(CDIH)=14.208 E(NOE )=60.719 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05452 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=600.043 E(kin)=253.664 temperature=316.356 | | Etotal =346.379 grad(E)=53.068 E(BOND)=81.869 E(ANGL)=132.566 | | E(IMPR)=37.804 E(VDW )=19.213 E(CDIH)=14.208 E(NOE )=60.719 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=519.696 E(kin)=211.265 temperature=263.478 | | Etotal =308.430 grad(E)=49.642 E(BOND)=77.512 E(ANGL)=113.842 | | E(IMPR)=32.401 E(VDW )=16.208 E(CDIH)=12.792 E(NOE )=55.675 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05391 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=520.399 E(kin)=211.265 temperature=263.478 | | Etotal =309.134 grad(E)=49.687 E(BOND)=77.512 E(ANGL)=113.842 | | E(IMPR)=32.401 E(VDW )=16.912 E(CDIH)=12.792 E(NOE )=55.675 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=425.331 E(kin)=168.816 temperature=210.538 | | Etotal =256.515 grad(E)=45.277 E(BOND)=52.797 E(ANGL)=99.901 | | E(IMPR)=22.794 E(VDW )=9.683 E(CDIH)=14.580 E(NOE )=56.760 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05269 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=425.255 E(kin)=168.816 temperature=210.538 | | Etotal =256.439 grad(E)=45.291 E(BOND)=52.797 E(ANGL)=99.901 | | E(IMPR)=22.794 E(VDW )=9.607 E(CDIH)=14.580 E(NOE )=56.760 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=350.535 E(kin)=121.677 temperature=151.749 | | Etotal =228.858 grad(E)=40.974 E(BOND)=45.668 E(ANGL)=80.677 | | E(IMPR)=20.690 E(VDW )=4.631 E(CDIH)=8.971 E(NOE )=68.221 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01166 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=349.105 E(kin)=121.677 temperature=151.749 | | Etotal =227.429 grad(E)=40.980 E(BOND)=45.668 E(ANGL)=80.677 | | E(IMPR)=20.690 E(VDW )=3.202 E(CDIH)=8.971 E(NOE )=68.221 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=266.852 E(kin)=74.152 temperature=92.479 | | Etotal =192.699 grad(E)=38.153 E(BOND)=35.751 E(ANGL)=61.106 | | E(IMPR)=21.713 E(VDW )=5.796 E(CDIH)=9.074 E(NOE )=59.258 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.924787 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =134.332 grad(E)=3.730 E(BOND)=5.324 E(ANGL)=22.410 | | E(IMPR)=4.137 E(VDW )=31.512 E(CDIH)=10.729 E(NOE )=60.220 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =127.457 grad(E)=2.086 E(BOND)=4.955 E(ANGL)=22.725 | | E(IMPR)=3.529 E(VDW )=24.133 E(CDIH)=10.484 E(NOE )=61.631 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =124.616 grad(E)=1.523 E(BOND)=5.130 E(ANGL)=22.125 | | E(IMPR)=3.269 E(VDW )=22.542 E(CDIH)=10.584 E(NOE )=60.966 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =122.870 grad(E)=1.278 E(BOND)=4.778 E(ANGL)=21.607 | | E(IMPR)=3.208 E(VDW )=21.530 E(CDIH)=10.619 E(NOE )=61.127 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =121.226 grad(E)=1.431 E(BOND)=4.445 E(ANGL)=20.019 | | E(IMPR)=2.937 E(VDW )=20.658 E(CDIH)=10.549 E(NOE )=62.618 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =120.062 grad(E)=0.667 E(BOND)=3.905 E(ANGL)=19.450 | | E(IMPR)=3.066 E(VDW )=19.834 E(CDIH)=10.597 E(NOE )=63.211 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =119.479 grad(E)=0.772 E(BOND)=3.946 E(ANGL)=19.524 | | E(IMPR)=2.990 E(VDW )=19.454 E(CDIH)=10.493 E(NOE )=63.072 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =118.972 grad(E)=0.679 E(BOND)=4.112 E(ANGL)=19.514 | | E(IMPR)=2.989 E(VDW )=19.163 E(CDIH)=10.471 E(NOE )=62.723 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =118.498 grad(E)=0.732 E(BOND)=4.146 E(ANGL)=19.566 | | E(IMPR)=2.858 E(VDW )=18.747 E(CDIH)=11.066 E(NOE )=62.115 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =118.070 grad(E)=0.518 E(BOND)=4.065 E(ANGL)=19.465 | | E(IMPR)=2.912 E(VDW )=18.319 E(CDIH)=11.661 E(NOE )=61.647 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =117.665 grad(E)=0.716 E(BOND)=4.152 E(ANGL)=19.154 | | E(IMPR)=2.970 E(VDW )=18.335 E(CDIH)=11.848 E(NOE )=61.206 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =117.320 grad(E)=0.875 E(BOND)=4.134 E(ANGL)=19.120 | | E(IMPR)=3.075 E(VDW )=18.139 E(CDIH)=11.570 E(NOE )=61.282 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =116.975 grad(E)=0.649 E(BOND)=4.168 E(ANGL)=19.320 | | E(IMPR)=3.006 E(VDW )=17.941 E(CDIH)=11.295 E(NOE )=61.246 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =116.665 grad(E)=0.374 E(BOND)=4.054 E(ANGL)=19.193 | | E(IMPR)=2.999 E(VDW )=18.160 E(CDIH)=11.138 E(NOE )=61.119 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =116.333 grad(E)=0.581 E(BOND)=3.877 E(ANGL)=19.317 | | E(IMPR)=2.943 E(VDW )=18.390 E(CDIH)=11.155 E(NOE )=60.651 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =116.013 grad(E)=0.567 E(BOND)=3.863 E(ANGL)=19.162 | | E(IMPR)=2.981 E(VDW )=18.513 E(CDIH)=11.073 E(NOE )=60.421 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =115.856 grad(E)=0.469 E(BOND)=3.884 E(ANGL)=19.188 | | E(IMPR)=3.028 E(VDW )=18.626 E(CDIH)=10.785 E(NOE )=60.345 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =115.634 grad(E)=0.517 E(BOND)=3.955 E(ANGL)=19.265 | | E(IMPR)=3.069 E(VDW )=18.545 E(CDIH)=10.594 E(NOE )=60.206 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =115.414 grad(E)=0.533 E(BOND)=3.946 E(ANGL)=19.095 | | E(IMPR)=3.115 E(VDW )=18.608 E(CDIH)=10.741 E(NOE )=59.909 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =115.203 grad(E)=0.726 E(BOND)=3.940 E(ANGL)=19.015 | | E(IMPR)=3.148 E(VDW )=18.563 E(CDIH)=11.179 E(NOE )=59.357 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =114.978 grad(E)=0.491 E(BOND)=3.954 E(ANGL)=19.099 | | E(IMPR)=3.131 E(VDW )=18.721 E(CDIH)=11.254 E(NOE )=58.818 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =114.820 grad(E)=0.322 E(BOND)=3.995 E(ANGL)=19.190 | | E(IMPR)=3.135 E(VDW )=18.883 E(CDIH)=11.166 E(NOE )=58.451 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =114.732 grad(E)=0.331 E(BOND)=4.018 E(ANGL)=19.299 | | E(IMPR)=3.127 E(VDW )=18.826 E(CDIH)=11.180 E(NOE )=58.282 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =114.629 grad(E)=0.280 E(BOND)=3.933 E(ANGL)=19.166 | | E(IMPR)=3.097 E(VDW )=18.670 E(CDIH)=11.166 E(NOE )=58.597 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =114.542 grad(E)=0.368 E(BOND)=3.850 E(ANGL)=19.031 | | E(IMPR)=3.061 E(VDW )=18.581 E(CDIH)=11.168 E(NOE )=58.851 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =114.440 grad(E)=0.375 E(BOND)=3.770 E(ANGL)=18.867 | | E(IMPR)=3.083 E(VDW )=18.636 E(CDIH)=11.242 E(NOE )=58.843 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =114.356 grad(E)=0.356 E(BOND)=3.731 E(ANGL)=18.766 | | E(IMPR)=3.098 E(VDW )=18.630 E(CDIH)=11.313 E(NOE )=58.818 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =114.251 grad(E)=0.278 E(BOND)=3.814 E(ANGL)=18.751 | | E(IMPR)=3.115 E(VDW )=18.500 E(CDIH)=11.280 E(NOE )=58.791 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0001 ----------------------- | Etotal =114.141 grad(E)=0.321 E(BOND)=3.851 E(ANGL)=18.854 | | E(IMPR)=3.130 E(VDW )=18.497 E(CDIH)=11.281 E(NOE )=58.528 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =114.042 grad(E)=0.477 E(BOND)=3.895 E(ANGL)=18.982 | | E(IMPR)=3.236 E(VDW )=18.646 E(CDIH)=11.300 E(NOE )=57.982 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =113.947 grad(E)=0.294 E(BOND)=3.815 E(ANGL)=19.145 | | E(IMPR)=3.253 E(VDW )=18.471 E(CDIH)=11.275 E(NOE )=57.988 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =113.859 grad(E)=0.354 E(BOND)=3.734 E(ANGL)=19.050 | | E(IMPR)=3.275 E(VDW )=18.407 E(CDIH)=11.248 E(NOE )=58.145 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =113.771 grad(E)=0.368 E(BOND)=3.793 E(ANGL)=18.925 | | E(IMPR)=3.304 E(VDW )=18.620 E(CDIH)=11.258 E(NOE )=57.870 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =113.679 grad(E)=0.262 E(BOND)=3.796 E(ANGL)=18.887 | | E(IMPR)=3.332 E(VDW )=18.681 E(CDIH)=11.245 E(NOE )=57.739 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =113.578 grad(E)=0.308 E(BOND)=3.790 E(ANGL)=18.934 | | E(IMPR)=3.288 E(VDW )=18.529 E(CDIH)=11.122 E(NOE )=57.914 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =113.483 grad(E)=0.293 E(BOND)=3.707 E(ANGL)=19.088 | | E(IMPR)=3.307 E(VDW )=18.479 E(CDIH)=10.987 E(NOE )=57.915 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =113.401 grad(E)=0.302 E(BOND)=3.682 E(ANGL)=19.172 | | E(IMPR)=3.323 E(VDW )=18.576 E(CDIH)=10.955 E(NOE )=57.693 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =113.308 grad(E)=0.262 E(BOND)=3.675 E(ANGL)=19.147 | | E(IMPR)=3.322 E(VDW )=18.580 E(CDIH)=10.885 E(NOE )=57.699 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =113.219 grad(E)=0.341 E(BOND)=3.684 E(ANGL)=18.943 | | E(IMPR)=3.365 E(VDW )=18.517 E(CDIH)=10.912 E(NOE )=57.798 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =113.117 grad(E)=0.290 E(BOND)=3.753 E(ANGL)=18.812 | | E(IMPR)=3.341 E(VDW )=18.525 E(CDIH)=11.030 E(NOE )=57.656 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.096 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.096 E(NOE)= 42.318 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.843608E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.354 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.711 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.232 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.530 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.747 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.74661 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.371449E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.499 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.499019 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.392 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.391649 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_62.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_62.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 63.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 157556199. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.02617 0.22051 -0.05886 ang. mom. [amu A/ps] : -17683.45764 16823.32729-108900.30480 kin. ener. [Kcal/mol] : 1.69647 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1553.812 E(kin)=774.283 temperature=965.643 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1938.221 E(kin)=804.101 temperature=1002.831 | | Etotal =1134.119 grad(E)=57.514 E(BOND)=213.804 E(ANGL)=396.855 | | E(IMPR)=72.675 E(VDW )=11.219 E(CDIH)=145.102 E(NOE )=294.463 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1860.640 E(kin)=826.457 temperature=1030.711 | | Etotal =1034.183 grad(E)=56.378 E(BOND)=222.764 E(ANGL)=332.578 | | E(IMPR)=75.607 E(VDW )=14.652 E(CDIH)=105.439 E(NOE )=283.144 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1839.831 E(kin)=756.867 temperature=943.922 | | Etotal =1082.964 grad(E)=56.842 E(BOND)=221.058 E(ANGL)=401.862 | | E(IMPR)=91.126 E(VDW )=17.077 E(CDIH)=96.019 E(NOE )=255.823 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1810.913 E(kin)=814.509 temperature=1015.811 | | Etotal =996.404 grad(E)=55.332 E(BOND)=185.852 E(ANGL)=381.062 | | E(IMPR)=90.283 E(VDW )=22.547 E(CDIH)=87.568 E(NOE )=229.092 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1765.277 E(kin)=806.431 temperature=1005.736 | | Etotal =958.846 grad(E)=54.173 E(BOND)=207.978 E(ANGL)=362.626 | | E(IMPR)=99.598 E(VDW )=21.767 E(CDIH)=85.210 E(NOE )=181.666 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1702.819 E(kin)=828.636 temperature=1033.429 | | Etotal =874.183 grad(E)=52.650 E(BOND)=179.046 E(ANGL)=310.314 | | E(IMPR)=74.399 E(VDW )=22.833 E(CDIH)=110.000 E(NOE )=177.592 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1726.063 E(kin)=811.645 temperature=1012.238 | | Etotal =914.418 grad(E)=53.845 E(BOND)=195.781 E(ANGL)=317.038 | | E(IMPR)=84.223 E(VDW )=26.008 E(CDIH)=113.350 E(NOE )=178.018 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1746.233 E(kin)=739.353 temperature=922.081 | | Etotal =1006.880 grad(E)=55.500 E(BOND)=205.060 E(ANGL)=394.631 | | E(IMPR)=91.401 E(VDW )=28.345 E(CDIH)=104.082 E(NOE )=183.361 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1773.809 E(kin)=815.929 temperature=1017.582 | | Etotal =957.880 grad(E)=52.605 E(BOND)=164.206 E(ANGL)=371.344 | | E(IMPR)=81.465 E(VDW )=35.340 E(CDIH)=124.514 E(NOE )=181.012 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1710.641 E(kin)=841.897 temperature=1049.967 | | Etotal =868.744 grad(E)=51.445 E(BOND)=173.879 E(ANGL)=312.218 | | E(IMPR)=118.075 E(VDW )=35.707 E(CDIH)=103.556 E(NOE )=125.310 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1712.646 E(kin)=775.592 temperature=967.276 | | Etotal =937.054 grad(E)=52.805 E(BOND)=192.349 E(ANGL)=381.852 | | E(IMPR)=95.368 E(VDW )=35.437 E(CDIH)=100.698 E(NOE )=131.351 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1657.081 E(kin)=848.030 temperature=1057.617 | | Etotal =809.050 grad(E)=51.607 E(BOND)=177.523 E(ANGL)=322.612 | | E(IMPR)=77.694 E(VDW )=34.494 E(CDIH)=86.459 E(NOE )=110.268 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1625.887 E(kin)=780.954 temperature=973.963 | | Etotal =844.933 grad(E)=54.606 E(BOND)=178.320 E(ANGL)=350.426 | | E(IMPR)=85.880 E(VDW )=28.946 E(CDIH)=76.233 E(NOE )=125.129 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1589.179 E(kin)=797.942 temperature=995.149 | | Etotal =791.237 grad(E)=52.304 E(BOND)=175.295 E(ANGL)=328.289 | | E(IMPR)=64.569 E(VDW )=21.576 E(CDIH)=75.721 E(NOE )=125.787 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1554.676 E(kin)=785.803 temperature=980.010 | | Etotal =768.873 grad(E)=51.033 E(BOND)=184.138 E(ANGL)=305.232 | | E(IMPR)=69.488 E(VDW )=16.843 E(CDIH)=69.101 E(NOE )=124.071 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1584.472 E(kin)=777.030 temperature=969.069 | | Etotal =807.442 grad(E)=51.168 E(BOND)=196.245 E(ANGL)=311.074 | | E(IMPR)=71.019 E(VDW )=14.981 E(CDIH)=85.147 E(NOE )=128.975 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1634.392 E(kin)=813.501 temperature=1014.554 | | Etotal =820.891 grad(E)=50.716 E(BOND)=167.631 E(ANGL)=332.615 | | E(IMPR)=81.374 E(VDW )=14.755 E(CDIH)=101.346 E(NOE )=123.170 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1600.172 E(kin)=754.119 temperature=940.496 | | Etotal =846.053 grad(E)=53.856 E(BOND)=179.370 E(ANGL)=376.489 | | E(IMPR)=68.340 E(VDW )=12.714 E(CDIH)=88.883 E(NOE )=120.257 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1629.470 E(kin)=819.151 temperature=1021.599 | | Etotal =810.319 grad(E)=52.651 E(BOND)=189.642 E(ANGL)=308.001 | | E(IMPR)=86.380 E(VDW )=12.944 E(CDIH)=91.588 E(NOE )=121.764 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1639.105 E(kin)=790.423 temperature=985.772 | | Etotal =848.682 grad(E)=53.064 E(BOND)=188.429 E(ANGL)=338.962 | | E(IMPR)=85.742 E(VDW )=14.655 E(CDIH)=111.460 E(NOE )=109.435 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1651.382 E(kin)=793.940 temperature=990.158 | | Etotal =857.442 grad(E)=54.649 E(BOND)=213.697 E(ANGL)=370.500 | | E(IMPR)=87.230 E(VDW )=16.197 E(CDIH)=108.811 E(NOE )=61.006 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1545.607 E(kin)=827.957 temperature=1032.582 | | Etotal =717.650 grad(E)=52.403 E(BOND)=175.363 E(ANGL)=344.187 | | E(IMPR)=80.477 E(VDW )=18.683 E(CDIH)=80.559 E(NOE )=18.380 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1520.456 E(kin)=772.336 temperature=963.215 | | Etotal =748.120 grad(E)=54.085 E(BOND)=192.091 E(ANGL)=339.974 | | E(IMPR)=91.975 E(VDW )=19.422 E(CDIH)=66.805 E(NOE )=37.855 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1541.057 E(kin)=805.423 temperature=1004.478 | | Etotal =735.635 grad(E)=52.629 E(BOND)=199.915 E(ANGL)=350.218 | | E(IMPR)=83.409 E(VDW )=20.108 E(CDIH)=52.840 E(NOE )=29.145 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1536.939 E(kin)=815.147 temperature=1016.607 | | Etotal =721.791 grad(E)=53.661 E(BOND)=200.122 E(ANGL)=330.937 | | E(IMPR)=89.959 E(VDW )=24.926 E(CDIH)=43.166 E(NOE )=32.681 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1522.756 E(kin)=788.203 temperature=983.003 | | Etotal =734.553 grad(E)=54.957 E(BOND)=201.646 E(ANGL)=359.022 | | E(IMPR)=78.254 E(VDW )=28.975 E(CDIH)=48.620 E(NOE )=18.036 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1566.432 E(kin)=814.200 temperature=1015.426 | | Etotal =752.232 grad(E)=54.604 E(BOND)=188.832 E(ANGL)=381.750 | | E(IMPR)=76.946 E(VDW )=32.456 E(CDIH)=43.256 E(NOE )=28.991 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1539.294 E(kin)=836.468 temperature=1043.196 | | Etotal =702.827 grad(E)=51.419 E(BOND)=188.003 E(ANGL)=343.761 | | E(IMPR)=85.885 E(VDW )=30.774 E(CDIH)=28.129 E(NOE )=26.274 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1497.527 E(kin)=815.677 temperature=1017.267 | | Etotal =681.850 grad(E)=52.702 E(BOND)=198.731 E(ANGL)=318.287 | | E(IMPR)=72.394 E(VDW )=28.707 E(CDIH)=36.739 E(NOE )=26.992 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1535.750 E(kin)=777.967 temperature=970.237 | | Etotal =757.783 grad(E)=55.731 E(BOND)=195.033 E(ANGL)=372.508 | | E(IMPR)=88.058 E(VDW )=28.904 E(CDIH)=42.641 E(NOE )=30.638 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1522.979 E(kin)=806.843 temperature=1006.250 | | Etotal =716.136 grad(E)=52.399 E(BOND)=179.868 E(ANGL)=351.466 | | E(IMPR)=77.557 E(VDW )=29.074 E(CDIH)=47.536 E(NOE )=30.636 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1529.473 E(kin)=790.023 temperature=985.273 | | Etotal =739.450 grad(E)=52.660 E(BOND)=182.256 E(ANGL)=370.023 | | E(IMPR)=85.452 E(VDW )=31.006 E(CDIH)=49.630 E(NOE )=21.082 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1564.314 E(kin)=803.865 temperature=1002.536 | | Etotal =760.449 grad(E)=53.450 E(BOND)=200.704 E(ANGL)=338.073 | | E(IMPR)=95.834 E(VDW )=32.580 E(CDIH)=62.670 E(NOE )=30.588 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1643.650 E(kin)=835.814 temperature=1042.382 | | Etotal =807.835 grad(E)=53.845 E(BOND)=218.065 E(ANGL)=379.066 | | E(IMPR)=87.051 E(VDW )=38.885 E(CDIH)=62.012 E(NOE )=22.757 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1585.498 E(kin)=806.839 temperature=1006.245 | | Etotal =778.659 grad(E)=54.608 E(BOND)=212.006 E(ANGL)=379.216 | | E(IMPR)=71.736 E(VDW )=41.324 E(CDIH)=49.872 E(NOE )=24.506 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1596.706 E(kin)=889.082 temperature=1108.813 | | Etotal =707.624 grad(E)=51.561 E(BOND)=156.659 E(ANGL)=347.962 | | E(IMPR)=73.042 E(VDW )=42.524 E(CDIH)=51.959 E(NOE )=35.478 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1589.709 E(kin)=743.682 temperature=927.479 | | Etotal =846.027 grad(E)=55.083 E(BOND)=253.732 E(ANGL)=372.685 | | E(IMPR)=95.343 E(VDW )=42.795 E(CDIH)=53.741 E(NOE )=27.730 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1615.633 E(kin)=818.678 temperature=1021.010 | | Etotal =796.955 grad(E)=55.302 E(BOND)=209.401 E(ANGL)=368.249 | | E(IMPR)=104.454 E(VDW )=45.010 E(CDIH)=42.012 E(NOE )=27.829 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1614.905 E(kin)=789.034 temperature=984.040 | | Etotal =825.870 grad(E)=57.745 E(BOND)=230.700 E(ANGL)=398.456 | | E(IMPR)=90.430 E(VDW )=50.229 E(CDIH)=41.610 E(NOE )=14.445 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1591.773 E(kin)=831.320 temperature=1036.776 | | Etotal =760.453 grad(E)=53.780 E(BOND)=206.073 E(ANGL)=366.342 | | E(IMPR)=57.561 E(VDW )=50.912 E(CDIH)=48.889 E(NOE )=30.676 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1651.796 E(kin)=798.204 temperature=995.476 | | Etotal =853.592 grad(E)=56.698 E(BOND)=212.104 E(ANGL)=422.532 | | E(IMPR)=88.761 E(VDW )=50.537 E(CDIH)=58.416 E(NOE )=21.242 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1617.261 E(kin)=789.080 temperature=984.097 | | Etotal =828.181 grad(E)=56.229 E(BOND)=227.685 E(ANGL)=372.288 | | E(IMPR)=113.083 E(VDW )=50.827 E(CDIH)=44.938 E(NOE )=19.360 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1608.556 E(kin)=776.397 temperature=968.280 | | Etotal =832.159 grad(E)=54.983 E(BOND)=214.451 E(ANGL)=386.296 | | E(IMPR)=111.196 E(VDW )=49.502 E(CDIH)=43.938 E(NOE )=26.777 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1601.546 E(kin)=840.697 temperature=1048.471 | | Etotal =760.849 grad(E)=55.755 E(BOND)=216.919 E(ANGL)=345.865 | | E(IMPR)=71.860 E(VDW )=43.937 E(CDIH)=49.809 E(NOE )=32.460 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1590.647 E(kin)=753.054 temperature=939.167 | | Etotal =837.593 grad(E)=59.012 E(BOND)=238.479 E(ANGL)=378.826 | | E(IMPR)=110.763 E(VDW )=40.935 E(CDIH)=44.740 E(NOE )=23.850 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1591.545 E(kin)=761.365 temperature=949.532 | | Etotal =830.180 grad(E)=58.929 E(BOND)=262.770 E(ANGL)=389.399 | | E(IMPR)=76.891 E(VDW )=35.641 E(CDIH)=48.219 E(NOE )=17.259 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1587.760 E(kin)=791.275 temperature=986.834 | | Etotal =796.485 grad(E)=56.620 E(BOND)=229.685 E(ANGL)=381.728 | | E(IMPR)=89.755 E(VDW )=35.490 E(CDIH)=39.884 E(NOE )=19.943 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1563.098 E(kin)=787.656 temperature=982.321 | | Etotal =775.442 grad(E)=55.600 E(BOND)=220.948 E(ANGL)=363.984 | | E(IMPR)=105.712 E(VDW )=34.056 E(CDIH)=36.772 E(NOE )=13.971 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1591.279 E(kin)=801.531 temperature=999.625 | | Etotal =789.749 grad(E)=56.177 E(BOND)=214.959 E(ANGL)=385.403 | | E(IMPR)=97.967 E(VDW )=34.079 E(CDIH)=37.031 E(NOE )=20.309 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1631.238 E(kin)=803.125 temperature=1001.613 | | Etotal =828.113 grad(E)=56.012 E(BOND)=211.517 E(ANGL)=408.709 | | E(IMPR)=94.892 E(VDW )=32.183 E(CDIH)=45.040 E(NOE )=35.772 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1609.982 E(kin)=775.520 temperature=967.186 | | Etotal =834.462 grad(E)=59.503 E(BOND)=233.359 E(ANGL)=393.305 | | E(IMPR)=109.334 E(VDW )=31.778 E(CDIH)=41.503 E(NOE )=25.183 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1643.459 E(kin)=810.890 temperature=1011.298 | | Etotal =832.568 grad(E)=57.579 E(BOND)=224.129 E(ANGL)=420.394 | | E(IMPR)=86.514 E(VDW )=27.658 E(CDIH)=38.903 E(NOE )=34.970 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1616.777 E(kin)=821.043 temperature=1023.960 | | Etotal =795.734 grad(E)=56.997 E(BOND)=215.818 E(ANGL)=390.789 | | E(IMPR)=100.793 E(VDW )=23.254 E(CDIH)=44.143 E(NOE )=20.938 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1587.837 E(kin)=757.723 temperature=944.990 | | Etotal =830.114 grad(E)=59.589 E(BOND)=257.607 E(ANGL)=411.349 | | E(IMPR)=68.233 E(VDW )=22.394 E(CDIH)=47.150 E(NOE )=23.381 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1586.572 E(kin)=796.510 temperature=993.364 | | Etotal =790.062 grad(E)=57.071 E(BOND)=229.206 E(ANGL)=370.001 | | E(IMPR)=100.491 E(VDW )=21.578 E(CDIH)=38.962 E(NOE )=29.823 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1555.056 E(kin)=778.231 temperature=970.567 | | Etotal =776.825 grad(E)=56.635 E(BOND)=192.375 E(ANGL)=386.557 | | E(IMPR)=95.619 E(VDW )=20.334 E(CDIH)=45.130 E(NOE )=36.810 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1578.069 E(kin)=829.866 temperature=1034.963 | | Etotal =748.202 grad(E)=58.716 E(BOND)=221.171 E(ANGL)=361.019 | | E(IMPR)=92.538 E(VDW )=20.158 E(CDIH)=43.211 E(NOE )=10.105 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1575.973 E(kin)=776.648 temperature=968.593 | | Etotal =799.325 grad(E)=58.448 E(BOND)=202.120 E(ANGL)=417.932 | | E(IMPR)=96.641 E(VDW )=21.344 E(CDIH)=50.990 E(NOE )=10.298 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1601.211 E(kin)=804.352 temperature=1003.143 | | Etotal =796.859 grad(E)=58.878 E(BOND)=229.472 E(ANGL)=375.719 | | E(IMPR)=90.681 E(VDW )=21.776 E(CDIH)=39.729 E(NOE )=39.483 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1597.007 E(kin)=744.602 temperature=928.627 | | Etotal =852.405 grad(E)=62.758 E(BOND)=268.695 E(ANGL)=411.712 | | E(IMPR)=84.644 E(VDW )=22.616 E(CDIH)=44.950 E(NOE )=19.787 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1547.979 E(kin)=815.622 temperature=1017.199 | | Etotal =732.356 grad(E)=58.485 E(BOND)=237.366 E(ANGL)=312.198 | | E(IMPR)=76.731 E(VDW )=22.404 E(CDIH)=55.284 E(NOE )=28.373 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1569.847 E(kin)=812.835 temperature=1013.723 | | Etotal =757.012 grad(E)=60.275 E(BOND)=234.549 E(ANGL)=341.673 | | E(IMPR)=83.644 E(VDW )=20.823 E(CDIH)=53.116 E(NOE )=23.207 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1604.165 E(kin)=768.992 temperature=959.044 | | Etotal =835.173 grad(E)=62.239 E(BOND)=255.597 E(ANGL)=389.470 | | E(IMPR)=104.654 E(VDW )=21.006 E(CDIH)=49.599 E(NOE )=14.848 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1618.823 E(kin)=799.128 temperature=996.629 | | Etotal =819.695 grad(E)=61.745 E(BOND)=224.946 E(ANGL)=410.290 | | E(IMPR)=82.679 E(VDW )=19.903 E(CDIH)=58.207 E(NOE )=23.670 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1618.327 E(kin)=805.625 temperature=1004.731 | | Etotal =812.702 grad(E)=61.905 E(BOND)=244.616 E(ANGL)=358.479 | | E(IMPR)=84.901 E(VDW )=18.161 E(CDIH)=59.019 E(NOE )=47.527 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1573.445 E(kin)=834.910 temperature=1041.254 | | Etotal =738.535 grad(E)=59.380 E(BOND)=253.802 E(ANGL)=328.067 | | E(IMPR)=61.342 E(VDW )=17.236 E(CDIH)=59.024 E(NOE )=19.065 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1568.539 E(kin)=758.310 temperature=945.723 | | Etotal =810.229 grad(E)=59.266 E(BOND)=239.344 E(ANGL)=385.743 | | E(IMPR)=89.540 E(VDW )=17.209 E(CDIH)=62.286 E(NOE )=16.107 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1592.548 E(kin)=818.134 temperature=1020.331 | | Etotal =774.414 grad(E)=59.198 E(BOND)=242.011 E(ANGL)=345.199 | | E(IMPR)=83.915 E(VDW )=15.335 E(CDIH)=59.603 E(NOE )=28.352 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1615.716 E(kin)=782.725 temperature=976.171 | | Etotal =832.991 grad(E)=62.386 E(BOND)=263.538 E(ANGL)=375.125 | | E(IMPR)=105.622 E(VDW )=16.239 E(CDIH)=54.559 E(NOE )=17.908 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1595.232 E(kin)=790.566 temperature=985.951 | | Etotal =804.665 grad(E)=61.418 E(BOND)=256.660 E(ANGL)=378.177 | | E(IMPR)=83.831 E(VDW )=16.988 E(CDIH)=47.677 E(NOE )=21.331 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1569.287 E(kin)=857.033 temperature=1068.845 | | Etotal =712.254 grad(E)=58.281 E(BOND)=228.298 E(ANGL)=352.111 | | E(IMPR)=62.111 E(VDW )=18.732 E(CDIH)=34.393 E(NOE )=16.610 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1551.224 E(kin)=796.769 temperature=993.686 | | Etotal =754.455 grad(E)=59.056 E(BOND)=220.545 E(ANGL)=377.529 | | E(IMPR)=86.053 E(VDW )=19.938 E(CDIH)=31.884 E(NOE )=18.507 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1579.749 E(kin)=795.438 temperature=992.026 | | Etotal =784.311 grad(E)=62.144 E(BOND)=219.233 E(ANGL)=415.789 | | E(IMPR)=75.433 E(VDW )=19.876 E(CDIH)=34.880 E(NOE )=19.100 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1533.473 E(kin)=811.771 temperature=1012.397 | | Etotal =721.702 grad(E)=63.327 E(BOND)=253.155 E(ANGL)=331.451 | | E(IMPR)=77.248 E(VDW )=18.345 E(CDIH)=27.070 E(NOE )=14.432 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1539.017 E(kin)=795.369 temperature=991.940 | | Etotal =743.648 grad(E)=57.285 E(BOND)=202.053 E(ANGL)=374.892 | | E(IMPR)=94.048 E(VDW )=19.402 E(CDIH)=39.801 E(NOE )=13.452 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1570.153 E(kin)=831.879 temperature=1037.473 | | Etotal =738.274 grad(E)=58.553 E(BOND)=235.324 E(ANGL)=355.178 | | E(IMPR)=71.124 E(VDW )=23.853 E(CDIH)=38.695 E(NOE )=14.100 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1602.969 E(kin)=806.405 temperature=1005.704 | | Etotal =796.564 grad(E)=60.481 E(BOND)=239.080 E(ANGL)=399.821 | | E(IMPR)=78.690 E(VDW )=24.230 E(CDIH)=30.436 E(NOE )=24.306 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1598.600 E(kin)=813.532 temperature=1014.592 | | Etotal =785.068 grad(E)=59.088 E(BOND)=247.857 E(ANGL)=381.614 | | E(IMPR)=69.747 E(VDW )=24.089 E(CDIH)=28.146 E(NOE )=33.614 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1615.045 E(kin)=788.359 temperature=983.198 | | Etotal =826.686 grad(E)=61.370 E(BOND)=264.092 E(ANGL)=395.249 | | E(IMPR)=88.796 E(VDW )=24.684 E(CDIH)=32.585 E(NOE )=21.281 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1616.066 E(kin)=790.971 temperature=986.456 | | Etotal =825.094 grad(E)=62.528 E(BOND)=269.169 E(ANGL)=396.445 | | E(IMPR)=79.839 E(VDW )=24.563 E(CDIH)=35.390 E(NOE )=19.689 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1576.981 E(kin)=828.691 temperature=1033.497 | | Etotal =748.291 grad(E)=58.850 E(BOND)=246.081 E(ANGL)=338.190 | | E(IMPR)=68.093 E(VDW )=22.296 E(CDIH)=38.495 E(NOE )=35.136 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1576.339 E(kin)=782.283 temperature=975.621 | | Etotal =794.056 grad(E)=62.272 E(BOND)=240.242 E(ANGL)=375.395 | | E(IMPR)=102.827 E(VDW )=20.867 E(CDIH)=33.821 E(NOE )=20.904 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1576.721 E(kin)=757.773 temperature=945.052 | | Etotal =818.948 grad(E)=59.859 E(BOND)=231.095 E(ANGL)=402.748 | | E(IMPR)=92.026 E(VDW )=22.065 E(CDIH)=53.129 E(NOE )=17.886 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1624.015 E(kin)=787.148 temperature=981.688 | | Etotal =836.867 grad(E)=59.551 E(BOND)=214.862 E(ANGL)=458.790 | | E(IMPR)=73.764 E(VDW )=23.770 E(CDIH)=56.005 E(NOE )=9.677 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1621.520 E(kin)=797.037 temperature=994.020 | | Etotal =824.483 grad(E)=60.851 E(BOND)=277.446 E(ANGL)=370.095 | | E(IMPR)=85.397 E(VDW )=25.207 E(CDIH)=36.792 E(NOE )=29.546 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1647.016 E(kin)=789.405 temperature=984.502 | | Etotal =857.611 grad(E)=62.098 E(BOND)=243.635 E(ANGL)=403.235 | | E(IMPR)=106.559 E(VDW )=25.154 E(CDIH)=41.228 E(NOE )=37.800 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1643.347 E(kin)=783.670 temperature=977.350 | | Etotal =859.677 grad(E)=66.457 E(BOND)=279.151 E(ANGL)=399.715 | | E(IMPR)=72.213 E(VDW )=27.342 E(CDIH)=47.832 E(NOE )=33.423 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1670.272 E(kin)=794.203 temperature=990.486 | | Etotal =876.069 grad(E)=63.290 E(BOND)=263.986 E(ANGL)=396.967 | | E(IMPR)=97.087 E(VDW )=27.226 E(CDIH)=51.612 E(NOE )=39.191 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1608.622 E(kin)=837.084 temperature=1043.965 | | Etotal =771.538 grad(E)=59.254 E(BOND)=248.266 E(ANGL)=350.626 | | E(IMPR)=82.723 E(VDW )=26.057 E(CDIH)=44.828 E(NOE )=19.038 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1631.204 E(kin)=834.933 temperature=1041.282 | | Etotal =796.272 grad(E)=61.149 E(BOND)=248.647 E(ANGL)=363.747 | | E(IMPR)=83.555 E(VDW )=24.841 E(CDIH)=50.142 E(NOE )=25.339 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1627.584 E(kin)=796.575 temperature=993.444 | | Etotal =831.009 grad(E)=62.447 E(BOND)=245.097 E(ANGL)=385.628 | | E(IMPR)=97.721 E(VDW )=27.523 E(CDIH)=54.719 E(NOE )=20.322 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1622.229 E(kin)=831.159 temperature=1036.575 | | Etotal =791.070 grad(E)=58.988 E(BOND)=223.154 E(ANGL)=376.311 | | E(IMPR)=87.409 E(VDW )=27.566 E(CDIH)=50.359 E(NOE )=26.270 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1610.346 E(kin)=796.775 temperature=993.694 | | Etotal =813.571 grad(E)=62.581 E(BOND)=276.756 E(ANGL)=369.464 | | E(IMPR)=61.107 E(VDW )=25.528 E(CDIH)=47.412 E(NOE )=33.303 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1637.226 E(kin)=823.244 temperature=1026.704 | | Etotal =813.982 grad(E)=65.721 E(BOND)=278.603 E(ANGL)=358.470 | | E(IMPR)=72.432 E(VDW )=24.335 E(CDIH)=49.159 E(NOE )=30.983 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1596.072 E(kin)=808.007 temperature=1007.701 | | Etotal =788.065 grad(E)=62.913 E(BOND)=251.339 E(ANGL)=356.055 | | E(IMPR)=69.960 E(VDW )=23.879 E(CDIH)=54.083 E(NOE )=32.749 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1639.608 E(kin)=792.646 temperature=988.544 | | Etotal =846.962 grad(E)=64.371 E(BOND)=282.468 E(ANGL)=371.056 | | E(IMPR)=94.010 E(VDW )=23.616 E(CDIH)=58.071 E(NOE )=17.741 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1638.917 E(kin)=786.616 temperature=981.024 | | Etotal =852.301 grad(E)=65.514 E(BOND)=285.977 E(ANGL)=382.783 | | E(IMPR)=76.495 E(VDW )=23.348 E(CDIH)=63.508 E(NOE )=20.190 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1611.784 E(kin)=879.317 temperature=1096.636 | | Etotal =732.467 grad(E)=59.662 E(BOND)=217.085 E(ANGL)=333.306 | | E(IMPR)=70.410 E(VDW )=20.800 E(CDIH)=68.597 E(NOE )=22.268 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1592.555 E(kin)=780.569 temperature=973.483 | | Etotal =811.986 grad(E)=62.593 E(BOND)=238.181 E(ANGL)=389.141 | | E(IMPR)=94.234 E(VDW )=20.048 E(CDIH)=59.193 E(NOE )=11.188 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1597.963 E(kin)=876.135 temperature=1092.667 | | Etotal =721.829 grad(E)=61.023 E(BOND)=211.369 E(ANGL)=322.718 | | E(IMPR)=81.389 E(VDW )=20.113 E(CDIH)=54.936 E(NOE )=31.304 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1627.439 E(kin)=787.025 temperature=981.534 | | Etotal =840.413 grad(E)=63.604 E(BOND)=256.105 E(ANGL)=413.374 | | E(IMPR)=68.803 E(VDW )=22.808 E(CDIH)=56.621 E(NOE )=22.701 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1627.112 E(kin)=816.229 temperature=1017.956 | | Etotal =810.883 grad(E)=65.436 E(BOND)=250.759 E(ANGL)=399.056 | | E(IMPR)=73.219 E(VDW )=26.515 E(CDIH)=50.171 E(NOE )=11.163 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1614.186 E(kin)=777.379 temperature=969.504 | | Etotal =836.807 grad(E)=66.021 E(BOND)=294.671 E(ANGL)=368.688 | | E(IMPR)=63.680 E(VDW )=30.441 E(CDIH)=52.321 E(NOE )=27.007 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1649.567 E(kin)=806.468 temperature=1005.782 | | Etotal =843.099 grad(E)=64.149 E(BOND)=244.145 E(ANGL)=384.308 | | E(IMPR)=77.895 E(VDW )=32.596 E(CDIH)=69.344 E(NOE )=34.810 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1652.576 E(kin)=808.654 temperature=1008.508 | | Etotal =843.923 grad(E)=68.175 E(BOND)=296.938 E(ANGL)=349.463 | | E(IMPR)=71.109 E(VDW )=33.495 E(CDIH)=67.089 E(NOE )=25.829 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1604.923 E(kin)=834.718 temperature=1041.015 | | Etotal =770.205 grad(E)=65.228 E(BOND)=249.315 E(ANGL)=349.907 | | E(IMPR)=71.642 E(VDW )=28.958 E(CDIH)=57.366 E(NOE )=13.018 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1594.075 E(kin)=774.790 temperature=966.275 | | Etotal =819.285 grad(E)=65.278 E(BOND)=280.079 E(ANGL)=363.254 | | E(IMPR)=69.557 E(VDW )=26.900 E(CDIH)=66.403 E(NOE )=13.092 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1592.885 E(kin)=795.397 temperature=991.975 | | Etotal =797.489 grad(E)=65.414 E(BOND)=261.436 E(ANGL)=343.060 | | E(IMPR)=94.891 E(VDW )=25.606 E(CDIH)=59.943 E(NOE )=12.553 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1620.034 E(kin)=798.367 temperature=995.679 | | Etotal =821.667 grad(E)=64.562 E(BOND)=256.902 E(ANGL)=373.643 | | E(IMPR)=83.962 E(VDW )=27.116 E(CDIH)=60.762 E(NOE )=19.283 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1610.492 E(kin)=783.920 temperature=977.661 | | Etotal =826.572 grad(E)=66.898 E(BOND)=276.651 E(ANGL)=377.602 | | E(IMPR)=62.171 E(VDW )=28.781 E(CDIH)=58.959 E(NOE )=22.409 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1655.372 E(kin)=756.146 temperature=943.023 | | Etotal =899.226 grad(E)=68.940 E(BOND)=289.709 E(ANGL)=424.138 | | E(IMPR)=79.556 E(VDW )=31.329 E(CDIH)=57.442 E(NOE )=17.052 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1658.378 E(kin)=781.136 temperature=974.189 | | Etotal =877.242 grad(E)=66.683 E(BOND)=283.662 E(ANGL)=394.525 | | E(IMPR)=83.885 E(VDW )=35.452 E(CDIH)=59.119 E(NOE )=20.599 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1644.373 E(kin)=784.607 temperature=978.519 | | Etotal =859.765 grad(E)=66.499 E(BOND)=263.901 E(ANGL)=404.081 | | E(IMPR)=93.502 E(VDW )=32.889 E(CDIH)=48.722 E(NOE )=16.671 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1618.512 E(kin)=807.030 temperature=1006.483 | | Etotal =811.482 grad(E)=64.486 E(BOND)=269.722 E(ANGL)=351.813 | | E(IMPR)=87.063 E(VDW )=31.416 E(CDIH)=52.563 E(NOE )=18.905 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1643.297 E(kin)=746.401 temperature=930.870 | | Etotal =896.896 grad(E)=68.728 E(BOND)=312.708 E(ANGL)=399.629 | | E(IMPR)=87.569 E(VDW )=31.243 E(CDIH)=49.178 E(NOE )=16.569 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1637.998 E(kin)=822.500 temperature=1025.777 | | Etotal =815.498 grad(E)=65.368 E(BOND)=290.298 E(ANGL)=353.990 | | E(IMPR)=74.617 E(VDW )=31.675 E(CDIH)=49.558 E(NOE )=15.359 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1648.301 E(kin)=753.668 temperature=939.933 | | Etotal =894.633 grad(E)=67.418 E(BOND)=276.216 E(ANGL)=406.549 | | E(IMPR)=100.504 E(VDW )=28.973 E(CDIH)=63.956 E(NOE )=18.434 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1643.407 E(kin)=802.106 temperature=1000.342 | | Etotal =841.301 grad(E)=63.760 E(BOND)=273.383 E(ANGL)=382.083 | | E(IMPR)=75.907 E(VDW )=25.348 E(CDIH)=59.317 E(NOE )=25.264 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1627.326 E(kin)=845.689 temperature=1054.696 | | Etotal =781.637 grad(E)=62.003 E(BOND)=228.587 E(ANGL)=376.059 | | E(IMPR)=77.901 E(VDW )=23.985 E(CDIH)=50.888 E(NOE )=24.218 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1630.578 E(kin)=851.797 temperature=1062.315 | | Etotal =778.780 grad(E)=66.824 E(BOND)=238.842 E(ANGL)=380.448 | | E(IMPR)=75.656 E(VDW )=20.512 E(CDIH)=42.547 E(NOE )=20.776 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1582.304 E(kin)=813.730 temperature=1014.839 | | Etotal =768.574 grad(E)=61.533 E(BOND)=227.487 E(ANGL)=380.065 | | E(IMPR)=67.972 E(VDW )=19.189 E(CDIH)=52.438 E(NOE )=21.422 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1610.927 E(kin)=822.626 temperature=1025.933 | | Etotal =788.302 grad(E)=65.605 E(BOND)=239.167 E(ANGL)=373.060 | | E(IMPR)=98.974 E(VDW )=17.887 E(CDIH)=45.668 E(NOE )=13.546 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1578.340 E(kin)=837.028 temperature=1043.895 | | Etotal =741.312 grad(E)=62.130 E(BOND)=263.187 E(ANGL)=324.571 | | E(IMPR)=78.465 E(VDW )=16.234 E(CDIH)=41.047 E(NOE )=17.808 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1588.791 E(kin)=758.222 temperature=945.613 | | Etotal =830.568 grad(E)=66.080 E(BOND)=278.470 E(ANGL)=405.638 | | E(IMPR)=63.773 E(VDW )=14.650 E(CDIH)=46.366 E(NOE )=21.671 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1577.009 E(kin)=795.052 temperature=991.545 | | Etotal =781.957 grad(E)=64.901 E(BOND)=258.836 E(ANGL)=368.698 | | E(IMPR)=72.863 E(VDW )=14.505 E(CDIH)=47.473 E(NOE )=19.582 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1576.673 E(kin)=828.331 temperature=1033.049 | | Etotal =748.342 grad(E)=66.139 E(BOND)=264.793 E(ANGL)=331.912 | | E(IMPR)=76.180 E(VDW )=16.965 E(CDIH)=43.827 E(NOE )=14.665 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1595.531 E(kin)=802.240 temperature=1000.510 | | Etotal =793.291 grad(E)=65.703 E(BOND)=263.283 E(ANGL)=378.793 | | E(IMPR)=73.006 E(VDW )=19.591 E(CDIH)=48.863 E(NOE )=9.754 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1606.731 E(kin)=804.705 temperature=1003.584 | | Etotal =802.026 grad(E)=64.571 E(BOND)=272.450 E(ANGL)=344.685 | | E(IMPR)=101.714 E(VDW )=22.039 E(CDIH)=55.095 E(NOE )=6.043 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1648.641 E(kin)=837.690 temperature=1044.721 | | Etotal =810.951 grad(E)=64.109 E(BOND)=240.329 E(ANGL)=397.889 | | E(IMPR)=76.879 E(VDW )=22.680 E(CDIH)=60.864 E(NOE )=12.311 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1647.405 E(kin)=811.932 temperature=1012.597 | | Etotal =835.473 grad(E)=65.638 E(BOND)=241.951 E(ANGL)=407.652 | | E(IMPR)=92.455 E(VDW )=22.383 E(CDIH)=60.097 E(NOE )=10.934 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1637.905 E(kin)=760.549 temperature=948.515 | | Etotal =877.356 grad(E)=67.556 E(BOND)=289.067 E(ANGL)=412.941 | | E(IMPR)=84.252 E(VDW )=22.295 E(CDIH)=47.736 E(NOE )=21.066 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1629.962 E(kin)=807.103 temperature=1006.575 | | Etotal =822.859 grad(E)=68.462 E(BOND)=266.154 E(ANGL)=392.821 | | E(IMPR)=90.891 E(VDW )=22.328 E(CDIH)=37.015 E(NOE )=13.650 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1628.314 E(kin)=811.235 temperature=1011.728 | | Etotal =817.078 grad(E)=64.383 E(BOND)=276.317 E(ANGL)=377.493 | | E(IMPR)=83.615 E(VDW )=21.997 E(CDIH)=43.717 E(NOE )=13.939 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1609.530 E(kin)=800.202 temperature=997.968 | | Etotal =809.328 grad(E)=67.402 E(BOND)=271.232 E(ANGL)=360.126 | | E(IMPR)=98.611 E(VDW )=20.501 E(CDIH)=36.281 E(NOE )=22.577 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1635.707 E(kin)=788.713 temperature=983.639 | | Etotal =846.994 grad(E)=67.804 E(BOND)=263.341 E(ANGL)=391.708 | | E(IMPR)=106.012 E(VDW )=19.435 E(CDIH)=35.782 E(NOE )=30.716 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1642.969 E(kin)=819.715 temperature=1022.303 | | Etotal =823.254 grad(E)=67.083 E(BOND)=262.296 E(ANGL)=367.476 | | E(IMPR)=99.039 E(VDW )=19.300 E(CDIH)=47.964 E(NOE )=27.179 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1632.124 E(kin)=800.673 temperature=998.556 | | Etotal =831.451 grad(E)=71.407 E(BOND)=312.131 E(ANGL)=369.018 | | E(IMPR)=65.543 E(VDW )=20.985 E(CDIH)=46.329 E(NOE )=17.444 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1615.487 E(kin)=802.518 temperature=1000.857 | | Etotal =812.969 grad(E)=69.229 E(BOND)=268.059 E(ANGL)=383.519 | | E(IMPR)=71.756 E(VDW )=21.434 E(CDIH)=40.893 E(NOE )=27.308 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1623.296 E(kin)=828.070 temperature=1032.723 | | Etotal =795.226 grad(E)=67.215 E(BOND)=258.801 E(ANGL)=367.900 | | E(IMPR)=78.588 E(VDW )=20.563 E(CDIH)=47.418 E(NOE )=21.955 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1623.753 E(kin)=812.786 temperature=1013.662 | | Etotal =810.967 grad(E)=70.010 E(BOND)=257.688 E(ANGL)=391.797 | | E(IMPR)=79.888 E(VDW )=20.695 E(CDIH)=49.385 E(NOE )=11.513 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1608.174 E(kin)=841.156 temperature=1049.043 | | Etotal =767.018 grad(E)=67.259 E(BOND)=275.749 E(ANGL)=337.421 | | E(IMPR)=79.738 E(VDW )=21.653 E(CDIH)=38.586 E(NOE )=13.869 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1593.156 E(kin)=773.241 temperature=964.344 | | Etotal =819.915 grad(E)=68.396 E(BOND)=284.861 E(ANGL)=383.261 | | E(IMPR)=84.528 E(VDW )=20.390 E(CDIH)=34.012 E(NOE )=12.863 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1595.517 E(kin)=790.485 temperature=985.849 | | Etotal =805.032 grad(E)=68.561 E(BOND)=299.532 E(ANGL)=368.835 | | E(IMPR)=76.482 E(VDW )=18.369 E(CDIH)=30.838 E(NOE )=10.977 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1579.463 E(kin)=793.193 temperature=989.226 | | Etotal =786.271 grad(E)=68.581 E(BOND)=266.783 E(ANGL)=390.259 | | E(IMPR)=62.068 E(VDW )=16.212 E(CDIH)=27.822 E(NOE )=23.127 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1588.394 E(kin)=811.096 temperature=1011.554 | | Etotal =777.298 grad(E)=68.466 E(BOND)=271.461 E(ANGL)=380.159 | | E(IMPR)=66.668 E(VDW )=14.726 E(CDIH)=27.002 E(NOE )=17.282 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1583.257 E(kin)=803.860 temperature=1002.529 | | Etotal =779.397 grad(E)=66.186 E(BOND)=262.752 E(ANGL)=364.781 | | E(IMPR)=77.783 E(VDW )=13.905 E(CDIH)=44.362 E(NOE )=15.814 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1612.845 E(kin)=779.367 temperature=971.983 | | Etotal =833.478 grad(E)=66.477 E(BOND)=274.313 E(ANGL)=359.964 | | E(IMPR)=104.784 E(VDW )=13.237 E(CDIH)=62.369 E(NOE )=18.810 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1623.011 E(kin)=799.390 temperature=996.955 | | Etotal =823.621 grad(E)=67.456 E(BOND)=283.439 E(ANGL)=363.951 | | E(IMPR)=89.955 E(VDW )=13.296 E(CDIH)=61.402 E(NOE )=11.578 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1602.609 E(kin)=781.508 temperature=974.653 | | Etotal =821.102 grad(E)=69.404 E(BOND)=283.904 E(ANGL)=376.229 | | E(IMPR)=86.461 E(VDW )=12.466 E(CDIH)=50.017 E(NOE )=12.025 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1603.136 E(kin)=813.475 temperature=1014.520 | | Etotal =789.661 grad(E)=65.545 E(BOND)=272.807 E(ANGL)=348.736 | | E(IMPR)=93.293 E(VDW )=13.181 E(CDIH)=45.799 E(NOE )=15.846 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1619.458 E(kin)=789.913 temperature=985.136 | | Etotal =829.545 grad(E)=68.482 E(BOND)=274.701 E(ANGL)=395.982 | | E(IMPR)=73.827 E(VDW )=15.233 E(CDIH)=46.219 E(NOE )=23.583 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1637.435 E(kin)=750.173 temperature=935.574 | | Etotal =887.262 grad(E)=71.636 E(BOND)=300.088 E(ANGL)=423.022 | | E(IMPR)=83.062 E(VDW )=16.197 E(CDIH)=48.054 E(NOE )=16.838 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1599.236 E(kin)=846.817 temperature=1056.103 | | Etotal =752.419 grad(E)=65.217 E(BOND)=252.301 E(ANGL)=324.545 | | E(IMPR)=75.957 E(VDW )=15.443 E(CDIH)=55.303 E(NOE )=28.871 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1627.831 E(kin)=795.681 temperature=992.329 | | Etotal =832.150 grad(E)=68.810 E(BOND)=280.460 E(ANGL)=387.093 | | E(IMPR)=86.523 E(VDW )=14.745 E(CDIH)=47.342 E(NOE )=15.988 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1606.445 E(kin)=838.640 temperature=1045.906 | | Etotal =767.805 grad(E)=65.989 E(BOND)=240.838 E(ANGL)=386.939 | | E(IMPR)=75.103 E(VDW )=14.342 E(CDIH)=43.787 E(NOE )=6.796 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1580.451 E(kin)=807.959 temperature=1007.641 | | Etotal =772.492 grad(E)=66.377 E(BOND)=282.760 E(ANGL)=324.187 | | E(IMPR)=74.735 E(VDW )=13.328 E(CDIH)=52.167 E(NOE )=25.315 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1589.430 E(kin)=786.216 temperature=980.525 | | Etotal =803.214 grad(E)=64.397 E(BOND)=241.382 E(ANGL)=403.014 | | E(IMPR)=72.948 E(VDW )=14.423 E(CDIH)=46.233 E(NOE )=25.214 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1598.490 E(kin)=789.064 temperature=984.077 | | Etotal =809.426 grad(E)=68.485 E(BOND)=292.148 E(ANGL)=352.069 | | E(IMPR)=95.404 E(VDW )=13.770 E(CDIH)=39.291 E(NOE )=16.744 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1589.985 E(kin)=757.197 temperature=944.335 | | Etotal =832.788 grad(E)=66.003 E(BOND)=259.050 E(ANGL)=399.088 | | E(IMPR)=102.129 E(VDW )=14.746 E(CDIH)=40.461 E(NOE )=17.314 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1593.340 E(kin)=819.626 temperature=1022.192 | | Etotal =773.714 grad(E)=65.659 E(BOND)=224.656 E(ANGL)=369.832 | | E(IMPR)=94.175 E(VDW )=16.953 E(CDIH)=49.305 E(NOE )=18.792 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1579.295 E(kin)=792.482 temperature=988.340 | | Etotal =786.812 grad(E)=68.034 E(BOND)=285.256 E(ANGL)=339.533 | | E(IMPR)=85.055 E(VDW )=19.621 E(CDIH)=35.303 E(NOE )=22.045 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1584.575 E(kin)=784.306 temperature=978.143 | | Etotal =800.269 grad(E)=66.133 E(BOND)=272.772 E(ANGL)=392.343 | | E(IMPR)=69.916 E(VDW )=21.411 E(CDIH)=28.955 E(NOE )=14.873 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1597.382 E(kin)=800.318 temperature=998.112 | | Etotal =797.065 grad(E)=67.433 E(BOND)=274.991 E(ANGL)=374.876 | | E(IMPR)=74.543 E(VDW )=22.323 E(CDIH)=30.859 E(NOE )=19.473 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1586.349 E(kin)=749.493 temperature=934.726 | | Etotal =836.856 grad(E)=68.297 E(BOND)=297.405 E(ANGL)=379.467 | | E(IMPR)=83.327 E(VDW )=23.374 E(CDIH)=27.426 E(NOE )=25.856 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1627.951 E(kin)=780.549 temperature=973.457 | | Etotal =847.402 grad(E)=69.420 E(BOND)=304.006 E(ANGL)=405.509 | | E(IMPR)=65.646 E(VDW )=22.712 E(CDIH)=24.703 E(NOE )=24.826 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1588.351 E(kin)=824.138 temperature=1027.819 | | Etotal =764.213 grad(E)=64.190 E(BOND)=249.305 E(ANGL)=363.400 | | E(IMPR)=81.881 E(VDW )=22.479 E(CDIH)=27.365 E(NOE )=19.783 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1592.268 E(kin)=809.379 temperature=1009.413 | | Etotal =782.889 grad(E)=66.393 E(BOND)=266.997 E(ANGL)=385.033 | | E(IMPR)=59.163 E(VDW )=21.073 E(CDIH)=34.539 E(NOE )=16.084 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1574.324 E(kin)=853.646 temperature=1064.621 | | Etotal =720.677 grad(E)=61.979 E(BOND)=223.290 E(ANGL)=326.071 | | E(IMPR)=95.023 E(VDW )=20.386 E(CDIH)=36.548 E(NOE )=19.359 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1604.821 E(kin)=816.120 temperature=1017.820 | | Etotal =788.701 grad(E)=66.731 E(BOND)=264.311 E(ANGL)=384.577 | | E(IMPR)=65.376 E(VDW )=20.210 E(CDIH)=41.717 E(NOE )=12.511 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1607.636 E(kin)=781.594 temperature=974.761 | | Etotal =826.042 grad(E)=67.758 E(BOND)=269.635 E(ANGL)=407.933 | | E(IMPR)=79.868 E(VDW )=20.722 E(CDIH)=39.031 E(NOE )=8.851 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1614.929 E(kin)=803.751 temperature=1002.394 | | Etotal =811.177 grad(E)=65.160 E(BOND)=295.003 E(ANGL)=353.855 | | E(IMPR)=72.618 E(VDW )=19.022 E(CDIH)=45.273 E(NOE )=25.407 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1617.901 E(kin)=799.796 temperature=997.461 | | Etotal =818.105 grad(E)=70.049 E(BOND)=282.702 E(ANGL)=371.318 | | E(IMPR)=73.579 E(VDW )=17.668 E(CDIH)=41.542 E(NOE )=31.295 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1622.814 E(kin)=831.960 temperature=1037.574 | | Etotal =790.854 grad(E)=65.220 E(BOND)=242.064 E(ANGL)=378.615 | | E(IMPR)=85.468 E(VDW )=18.755 E(CDIH)=40.753 E(NOE )=25.199 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1618.549 E(kin)=824.687 temperature=1028.504 | | Etotal =793.862 grad(E)=67.360 E(BOND)=272.875 E(ANGL)=372.920 | | E(IMPR)=68.549 E(VDW )=17.409 E(CDIH)=35.154 E(NOE )=26.955 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1601.498 E(kin)=815.765 temperature=1017.376 | | Etotal =785.734 grad(E)=66.979 E(BOND)=288.453 E(ANGL)=330.839 | | E(IMPR)=73.541 E(VDW )=18.623 E(CDIH)=44.195 E(NOE )=30.082 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1598.415 E(kin)=784.870 temperature=978.847 | | Etotal =813.545 grad(E)=68.397 E(BOND)=287.878 E(ANGL)=351.716 | | E(IMPR)=77.515 E(VDW )=19.878 E(CDIH)=44.504 E(NOE )=32.054 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1626.172 E(kin)=808.498 temperature=1008.314 | | Etotal =817.674 grad(E)=68.468 E(BOND)=284.994 E(ANGL)=381.715 | | E(IMPR)=76.103 E(VDW )=21.775 E(CDIH)=37.107 E(NOE )=15.979 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1645.949 E(kin)=816.087 temperature=1017.779 | | Etotal =829.862 grad(E)=63.575 E(BOND)=257.671 E(ANGL)=416.031 | | E(IMPR)=70.559 E(VDW )=22.383 E(CDIH)=44.680 E(NOE )=18.538 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1677.008 E(kin)=814.988 temperature=1016.408 | | Etotal =862.020 grad(E)=67.056 E(BOND)=290.683 E(ANGL)=378.980 | | E(IMPR)=84.032 E(VDW )=22.624 E(CDIH)=67.949 E(NOE )=17.752 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1652.510 E(kin)=798.819 temperature=996.242 | | Etotal =853.691 grad(E)=68.576 E(BOND)=314.890 E(ANGL)=386.568 | | E(IMPR)=62.869 E(VDW )=23.479 E(CDIH)=50.689 E(NOE )=15.196 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1635.139 E(kin)=804.875 temperature=1003.795 | | Etotal =830.265 grad(E)=68.123 E(BOND)=266.489 E(ANGL)=416.741 | | E(IMPR)=61.008 E(VDW )=24.478 E(CDIH)=43.762 E(NOE )=17.787 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1652.850 E(kin)=830.803 temperature=1036.131 | | Etotal =822.047 grad(E)=69.135 E(BOND)=304.850 E(ANGL)=340.559 | | E(IMPR)=79.761 E(VDW )=23.120 E(CDIH)=41.105 E(NOE )=32.654 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1637.402 E(kin)=777.062 temperature=969.109 | | Etotal =860.340 grad(E)=67.892 E(BOND)=304.568 E(ANGL)=384.222 | | E(IMPR)=84.238 E(VDW )=23.178 E(CDIH)=41.349 E(NOE )=22.785 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1646.585 E(kin)=768.366 temperature=958.264 | | Etotal =878.218 grad(E)=70.014 E(BOND)=287.220 E(ANGL)=406.058 | | E(IMPR)=90.864 E(VDW )=21.889 E(CDIH)=49.109 E(NOE )=23.078 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1661.178 E(kin)=822.221 temperature=1025.429 | | Etotal =838.957 grad(E)=69.109 E(BOND)=290.970 E(ANGL)=382.064 | | E(IMPR)=70.662 E(VDW )=21.274 E(CDIH)=55.264 E(NOE )=18.723 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1639.736 E(kin)=754.106 temperature=940.479 | | Etotal =885.630 grad(E)=70.578 E(BOND)=323.919 E(ANGL)=406.699 | | E(IMPR)=66.991 E(VDW )=21.635 E(CDIH)=45.395 E(NOE )=20.991 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1654.988 E(kin)=791.808 temperature=987.499 | | Etotal =863.181 grad(E)=69.443 E(BOND)=308.542 E(ANGL)=370.028 | | E(IMPR)=96.115 E(VDW )=22.054 E(CDIH)=39.137 E(NOE )=27.304 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1635.993 E(kin)=807.491 temperature=1007.058 | | Etotal =828.502 grad(E)=67.772 E(BOND)=256.565 E(ANGL)=401.242 | | E(IMPR)=73.074 E(VDW )=19.496 E(CDIH)=43.220 E(NOE )=34.905 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1603.708 E(kin)=815.273 temperature=1016.764 | | Etotal =788.435 grad(E)=65.343 E(BOND)=255.992 E(ANGL)=391.423 | | E(IMPR)=63.022 E(VDW )=18.490 E(CDIH)=45.585 E(NOE )=13.921 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1592.261 E(kin)=794.582 temperature=990.959 | | Etotal =797.679 grad(E)=66.031 E(BOND)=264.167 E(ANGL)=393.299 | | E(IMPR)=72.563 E(VDW )=16.694 E(CDIH)=38.886 E(NOE )=12.069 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1600.395 E(kin)=850.920 temperature=1061.220 | | Etotal =749.475 grad(E)=65.202 E(BOND)=254.171 E(ANGL)=362.193 | | E(IMPR)=57.209 E(VDW )=15.009 E(CDIH)=45.130 E(NOE )=15.763 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1601.104 E(kin)=768.319 temperature=958.205 | | Etotal =832.785 grad(E)=67.285 E(BOND)=276.537 E(ANGL)=404.946 | | E(IMPR)=73.327 E(VDW )=14.950 E(CDIH)=52.176 E(NOE )=10.849 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1631.335 E(kin)=777.148 temperature=969.216 | | Etotal =854.188 grad(E)=70.414 E(BOND)=275.094 E(ANGL)=416.131 | | E(IMPR)=76.520 E(VDW )=14.782 E(CDIH)=38.643 E(NOE )=33.019 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1622.720 E(kin)=847.638 temperature=1057.127 | | Etotal =775.082 grad(E)=65.828 E(BOND)=235.214 E(ANGL)=403.035 | | E(IMPR)=62.035 E(VDW )=15.972 E(CDIH)=32.086 E(NOE )=26.741 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1601.043 E(kin)=800.371 temperature=998.179 | | Etotal =800.671 grad(E)=66.801 E(BOND)=268.274 E(ANGL)=393.967 | | E(IMPR)=70.481 E(VDW )=17.056 E(CDIH)=33.456 E(NOE )=17.438 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1590.947 E(kin)=766.123 temperature=955.466 | | Etotal =824.825 grad(E)=70.368 E(BOND)=282.224 E(ANGL)=379.586 | | E(IMPR)=91.866 E(VDW )=18.067 E(CDIH)=28.934 E(NOE )=24.148 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1578.640 E(kin)=770.119 temperature=960.449 | | Etotal =808.522 grad(E)=65.258 E(BOND)=251.641 E(ANGL)=388.985 | | E(IMPR)=93.665 E(VDW )=17.894 E(CDIH)=33.292 E(NOE )=23.045 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1586.627 E(kin)=779.685 temperature=972.379 | | Etotal =806.942 grad(E)=69.060 E(BOND)=270.694 E(ANGL)=366.353 | | E(IMPR)=95.660 E(VDW )=17.537 E(CDIH)=41.323 E(NOE )=15.376 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1578.631 E(kin)=810.946 temperature=1011.367 | | Etotal =767.685 grad(E)=63.596 E(BOND)=255.220 E(ANGL)=364.573 | | E(IMPR)=87.736 E(VDW )=17.030 E(CDIH)=29.394 E(NOE )=13.732 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1602.692 E(kin)=846.921 temperature=1056.233 | | Etotal =755.771 grad(E)=67.965 E(BOND)=273.920 E(ANGL)=329.712 | | E(IMPR)=90.606 E(VDW )=17.910 E(CDIH)=28.134 E(NOE )=15.489 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1600.790 E(kin)=795.519 temperature=992.127 | | Etotal =805.271 grad(E)=64.123 E(BOND)=262.129 E(ANGL)=378.954 | | E(IMPR)=90.734 E(VDW )=17.043 E(CDIH)=35.009 E(NOE )=21.403 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1599.381 E(kin)=805.319 temperature=1004.349 | | Etotal =794.063 grad(E)=67.976 E(BOND)=245.889 E(ANGL)=389.923 | | E(IMPR)=97.148 E(VDW )=16.446 E(CDIH)=31.284 E(NOE )=13.372 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1586.580 E(kin)=835.482 temperature=1041.967 | | Etotal =751.098 grad(E)=65.426 E(BOND)=255.203 E(ANGL)=348.685 | | E(IMPR)=82.965 E(VDW )=15.556 E(CDIH)=30.728 E(NOE )=17.960 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1606.401 E(kin)=770.981 temperature=961.524 | | Etotal =835.420 grad(E)=69.829 E(BOND)=307.325 E(ANGL)=387.891 | | E(IMPR)=64.180 E(VDW )=16.896 E(CDIH)=36.198 E(NOE )=22.930 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1622.034 E(kin)=781.656 temperature=974.838 | | Etotal =840.379 grad(E)=67.762 E(BOND)=281.297 E(ANGL)=394.110 | | E(IMPR)=87.189 E(VDW )=18.545 E(CDIH)=39.491 E(NOE )=19.747 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1619.915 E(kin)=820.982 temperature=1023.883 | | Etotal =798.933 grad(E)=67.609 E(BOND)=274.134 E(ANGL)=371.393 | | E(IMPR)=57.920 E(VDW )=20.000 E(CDIH)=46.778 E(NOE )=28.708 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1594.492 E(kin)=763.156 temperature=951.765 | | Etotal =831.336 grad(E)=65.992 E(BOND)=295.918 E(ANGL)=364.012 | | E(IMPR)=81.259 E(VDW )=18.713 E(CDIH)=47.246 E(NOE )=24.188 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1604.839 E(kin)=814.047 temperature=1015.235 | | Etotal =790.792 grad(E)=68.508 E(BOND)=285.982 E(ANGL)=350.273 | | E(IMPR)=80.418 E(VDW )=17.723 E(CDIH)=39.465 E(NOE )=16.930 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1602.773 E(kin)=786.483 temperature=980.858 | | Etotal =816.290 grad(E)=68.028 E(BOND)=287.465 E(ANGL)=367.828 | | E(IMPR)=88.956 E(VDW )=17.100 E(CDIH)=38.190 E(NOE )=16.753 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1598.518 E(kin)=821.638 temperature=1024.701 | | Etotal =776.880 grad(E)=65.741 E(BOND)=287.828 E(ANGL)=346.650 | | E(IMPR)=67.762 E(VDW )=18.945 E(CDIH)=38.552 E(NOE )=17.142 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1612.803 E(kin)=786.843 temperature=981.307 | | Etotal =825.960 grad(E)=67.421 E(BOND)=256.289 E(ANGL)=382.569 | | E(IMPR)=99.767 E(VDW )=22.191 E(CDIH)=40.998 E(NOE )=24.147 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1646.463 E(kin)=806.840 temperature=1006.246 | | Etotal =839.623 grad(E)=64.749 E(BOND)=260.539 E(ANGL)=402.692 | | E(IMPR)=84.763 E(VDW )=22.038 E(CDIH)=49.393 E(NOE )=20.198 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1628.636 E(kin)=779.873 temperature=972.615 | | Etotal =848.763 grad(E)=70.706 E(BOND)=310.464 E(ANGL)=386.571 | | E(IMPR)=73.402 E(VDW )=23.886 E(CDIH)=38.628 E(NOE )=15.812 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1628.459 E(kin)=798.588 temperature=995.955 | | Etotal =829.870 grad(E)=65.908 E(BOND)=283.340 E(ANGL)=363.548 | | E(IMPR)=94.755 E(VDW )=25.274 E(CDIH)=39.526 E(NOE )=23.427 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1647.587 E(kin)=786.366 temperature=980.712 | | Etotal =861.221 grad(E)=70.556 E(BOND)=274.767 E(ANGL)=412.420 | | E(IMPR)=78.439 E(VDW )=26.909 E(CDIH)=47.334 E(NOE )=21.352 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1624.671 E(kin)=794.311 temperature=990.621 | | Etotal =830.360 grad(E)=67.117 E(BOND)=265.805 E(ANGL)=372.150 | | E(IMPR)=93.380 E(VDW )=27.097 E(CDIH)=51.852 E(NOE )=20.076 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1655.608 E(kin)=794.165 temperature=990.439 | | Etotal =861.443 grad(E)=70.265 E(BOND)=279.600 E(ANGL)=407.921 | | E(IMPR)=86.032 E(VDW )=27.207 E(CDIH)=43.888 E(NOE )=16.796 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1642.624 E(kin)=783.627 temperature=977.296 | | Etotal =858.997 grad(E)=69.128 E(BOND)=295.359 E(ANGL)=387.387 | | E(IMPR)=87.108 E(VDW )=25.042 E(CDIH)=48.221 E(NOE )=15.880 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1652.125 E(kin)=844.403 temperature=1053.092 | | Etotal =807.723 grad(E)=66.982 E(BOND)=272.372 E(ANGL)=363.709 | | E(IMPR)=71.061 E(VDW )=26.137 E(CDIH)=47.737 E(NOE )=26.706 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1643.592 E(kin)=769.078 temperature=959.151 | | Etotal =874.515 grad(E)=70.810 E(BOND)=282.499 E(ANGL)=411.918 | | E(IMPR)=89.173 E(VDW )=27.905 E(CDIH)=41.059 E(NOE )=21.960 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1641.642 E(kin)=809.250 temperature=1009.252 | | Etotal =832.392 grad(E)=70.986 E(BOND)=302.231 E(ANGL)=353.953 | | E(IMPR)=85.360 E(VDW )=29.268 E(CDIH)=45.202 E(NOE )=16.378 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1623.011 E(kin)=795.883 temperature=992.581 | | Etotal =827.128 grad(E)=67.583 E(BOND)=284.170 E(ANGL)=367.426 | | E(IMPR)=94.555 E(VDW )=28.621 E(CDIH)=42.799 E(NOE )=9.556 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1613.752 E(kin)=763.171 temperature=951.784 | | Etotal =850.582 grad(E)=70.328 E(BOND)=308.547 E(ANGL)=371.819 | | E(IMPR)=88.577 E(VDW )=27.000 E(CDIH)=32.114 E(NOE )=22.524 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1631.635 E(kin)=781.401 temperature=974.520 | | Etotal =850.234 grad(E)=70.481 E(BOND)=284.849 E(ANGL)=402.859 | | E(IMPR)=80.269 E(VDW )=24.638 E(CDIH)=31.378 E(NOE )=26.240 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1631.698 E(kin)=815.357 temperature=1016.868 | | Etotal =816.341 grad(E)=67.838 E(BOND)=302.122 E(ANGL)=369.939 | | E(IMPR)=72.807 E(VDW )=23.892 E(CDIH)=33.438 E(NOE )=14.144 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1625.400 E(kin)=821.047 temperature=1023.964 | | Etotal =804.353 grad(E)=67.084 E(BOND)=297.087 E(ANGL)=360.172 | | E(IMPR)=75.862 E(VDW )=23.942 E(CDIH)=33.502 E(NOE )=13.788 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1610.775 E(kin)=839.617 temperature=1047.124 | | Etotal =771.159 grad(E)=65.420 E(BOND)=263.867 E(ANGL)=340.706 | | E(IMPR)=87.103 E(VDW )=23.838 E(CDIH)=38.035 E(NOE )=17.609 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1618.839 E(kin)=826.722 temperature=1031.042 | | Etotal =792.117 grad(E)=66.289 E(BOND)=270.053 E(ANGL)=355.811 | | E(IMPR)=79.523 E(VDW )=25.127 E(CDIH)=43.716 E(NOE )=17.887 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1630.877 E(kin)=790.226 temperature=985.526 | | Etotal =840.652 grad(E)=70.326 E(BOND)=306.195 E(ANGL)=365.636 | | E(IMPR)=79.948 E(VDW )=26.160 E(CDIH)=41.608 E(NOE )=21.104 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1636.890 E(kin)=783.093 temperature=976.630 | | Etotal =853.797 grad(E)=70.287 E(BOND)=289.549 E(ANGL)=378.652 | | E(IMPR)=80.356 E(VDW )=23.755 E(CDIH)=40.715 E(NOE )=40.770 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1673.496 E(kin)=828.311 temperature=1033.023 | | Etotal =845.185 grad(E)=68.897 E(BOND)=300.404 E(ANGL)=376.004 | | E(IMPR)=74.373 E(VDW )=22.731 E(CDIH)=41.489 E(NOE )=30.185 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1643.433 E(kin)=805.068 temperature=1004.036 | | Etotal =838.365 grad(E)=68.534 E(BOND)=260.140 E(ANGL)=423.099 | | E(IMPR)=65.578 E(VDW )=22.496 E(CDIH)=46.972 E(NOE )=20.080 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1637.580 E(kin)=807.207 temperature=1006.704 | | Etotal =830.373 grad(E)=69.913 E(BOND)=302.046 E(ANGL)=339.257 | | E(IMPR)=96.985 E(VDW )=22.070 E(CDIH)=53.666 E(NOE )=16.348 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1629.489 E(kin)=846.926 temperature=1056.240 | | Etotal =782.563 grad(E)=63.876 E(BOND)=249.955 E(ANGL)=372.711 | | E(IMPR)=71.912 E(VDW )=21.450 E(CDIH)=49.560 E(NOE )=16.975 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1608.324 E(kin)=838.504 temperature=1045.736 | | Etotal =769.820 grad(E)=67.028 E(BOND)=269.097 E(ANGL)=344.847 | | E(IMPR)=66.044 E(VDW )=20.614 E(CDIH)=42.716 E(NOE )=26.502 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1635.410 E(kin)=751.294 temperature=936.972 | | Etotal =884.116 grad(E)=70.528 E(BOND)=297.228 E(ANGL)=430.413 | | E(IMPR)=84.080 E(VDW )=21.170 E(CDIH)=32.770 E(NOE )=18.455 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1631.503 E(kin)=771.441 temperature=962.099 | | Etotal =860.062 grad(E)=70.547 E(BOND)=290.345 E(ANGL)=394.598 | | E(IMPR)=81.523 E(VDW )=19.451 E(CDIH)=45.857 E(NOE )=28.287 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1633.230 E(kin)=785.431 temperature=979.546 | | Etotal =847.799 grad(E)=69.564 E(BOND)=290.987 E(ANGL)=379.191 | | E(IMPR)=88.086 E(VDW )=18.596 E(CDIH)=48.099 E(NOE )=22.839 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1606.547 E(kin)=794.820 temperature=991.255 | | Etotal =811.727 grad(E)=65.204 E(BOND)=251.296 E(ANGL)=411.796 | | E(IMPR)=68.572 E(VDW )=18.932 E(CDIH)=52.897 E(NOE )=8.234 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1625.283 E(kin)=803.662 temperature=1002.283 | | Etotal =821.620 grad(E)=65.457 E(BOND)=273.509 E(ANGL)=388.037 | | E(IMPR)=73.364 E(VDW )=18.849 E(CDIH)=52.856 E(NOE )=15.006 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1598.081 E(kin)=781.100 temperature=974.145 | | Etotal =816.981 grad(E)=71.211 E(BOND)=313.239 E(ANGL)=366.703 | | E(IMPR)=52.181 E(VDW )=18.475 E(CDIH)=44.935 E(NOE )=21.448 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1618.194 E(kin)=779.296 temperature=971.895 | | Etotal =838.898 grad(E)=69.539 E(BOND)=279.430 E(ANGL)=407.963 | | E(IMPR)=72.923 E(VDW )=20.295 E(CDIH)=36.321 E(NOE )=21.965 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1609.253 E(kin)=795.599 temperature=992.227 | | Etotal =813.654 grad(E)=66.484 E(BOND)=257.960 E(ANGL)=403.051 | | E(IMPR)=78.271 E(VDW )=22.557 E(CDIH)=41.180 E(NOE )=10.636 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1601.951 E(kin)=811.107 temperature=1011.568 | | Etotal =790.844 grad(E)=66.277 E(BOND)=306.487 E(ANGL)=343.565 | | E(IMPR)=64.541 E(VDW )=23.721 E(CDIH)=40.642 E(NOE )=11.888 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1603.097 E(kin)=778.787 temperature=971.260 | | Etotal =824.310 grad(E)=68.705 E(BOND)=261.659 E(ANGL)=413.168 | | E(IMPR)=76.740 E(VDW )=21.700 E(CDIH)=41.096 E(NOE )=9.947 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1618.438 E(kin)=776.542 temperature=968.461 | | Etotal =841.895 grad(E)=68.172 E(BOND)=236.913 E(ANGL)=454.682 | | E(IMPR)=71.712 E(VDW )=20.102 E(CDIH)=38.177 E(NOE )=20.309 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1597.300 E(kin)=829.965 temperature=1035.087 | | Etotal =767.334 grad(E)=65.664 E(BOND)=263.168 E(ANGL)=356.221 | | E(IMPR)=79.783 E(VDW )=17.670 E(CDIH)=32.998 E(NOE )=17.495 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1594.942 E(kin)=853.242 temperature=1064.116 | | Etotal =741.700 grad(E)=66.236 E(BOND)=234.504 E(ANGL)=384.134 | | E(IMPR)=65.302 E(VDW )=15.619 E(CDIH)=27.171 E(NOE )=14.970 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1543.610 E(kin)=805.172 temperature=1004.166 | | Etotal =738.438 grad(E)=64.691 E(BOND)=277.561 E(ANGL)=319.386 | | E(IMPR)=80.909 E(VDW )=14.799 E(CDIH)=30.138 E(NOE )=15.644 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1595.472 E(kin)=754.235 temperature=940.640 | | Etotal =841.237 grad(E)=67.788 E(BOND)=281.144 E(ANGL)=426.075 | | E(IMPR)=68.581 E(VDW )=14.904 E(CDIH)=30.405 E(NOE )=20.128 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1595.571 E(kin)=810.200 temperature=1010.437 | | Etotal =785.371 grad(E)=67.199 E(BOND)=252.134 E(ANGL)=391.307 | | E(IMPR)=76.441 E(VDW )=15.608 E(CDIH)=24.208 E(NOE )=25.674 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1603.443 E(kin)=828.559 temperature=1033.334 | | Etotal =774.884 grad(E)=64.813 E(BOND)=269.580 E(ANGL)=354.619 | | E(IMPR)=83.870 E(VDW )=15.595 E(CDIH)=26.732 E(NOE )=24.488 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1588.449 E(kin)=814.367 temperature=1015.634 | | Etotal =774.081 grad(E)=65.377 E(BOND)=254.701 E(ANGL)=382.786 | | E(IMPR)=70.515 E(VDW )=16.360 E(CDIH)=28.197 E(NOE )=21.522 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1621.269 E(kin)=811.623 temperature=1012.212 | | Etotal =809.646 grad(E)=63.060 E(BOND)=270.921 E(ANGL)=365.563 | | E(IMPR)=97.837 E(VDW )=17.056 E(CDIH)=34.203 E(NOE )=24.066 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1617.123 E(kin)=805.870 temperature=1005.036 | | Etotal =811.254 grad(E)=63.926 E(BOND)=258.608 E(ANGL)=370.235 | | E(IMPR)=100.173 E(VDW )=16.996 E(CDIH)=33.373 E(NOE )=31.870 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1616.358 E(kin)=798.864 temperature=996.300 | | Etotal =817.493 grad(E)=64.422 E(BOND)=261.792 E(ANGL)=416.243 | | E(IMPR)=68.740 E(VDW )=17.377 E(CDIH)=40.278 E(NOE )=13.064 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1640.842 E(kin)=758.449 temperature=945.895 | | Etotal =882.393 grad(E)=69.085 E(BOND)=286.568 E(ANGL)=412.720 | | E(IMPR)=92.549 E(VDW )=15.785 E(CDIH)=43.892 E(NOE )=30.880 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1626.783 E(kin)=779.473 temperature=972.116 | | Etotal =847.309 grad(E)=65.513 E(BOND)=271.278 E(ANGL)=404.197 | | E(IMPR)=100.695 E(VDW )=16.336 E(CDIH)=33.268 E(NOE )=21.535 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1618.124 E(kin)=794.074 temperature=990.325 | | Etotal =824.051 grad(E)=66.814 E(BOND)=273.495 E(ANGL)=410.466 | | E(IMPR)=71.329 E(VDW )=15.639 E(CDIH)=30.183 E(NOE )=22.938 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1632.671 E(kin)=803.922 temperature=1002.608 | | Etotal =828.749 grad(E)=66.777 E(BOND)=280.910 E(ANGL)=401.924 | | E(IMPR)=75.982 E(VDW )=15.932 E(CDIH)=34.212 E(NOE )=19.789 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1603.937 E(kin)=824.751 temperature=1028.584 | | Etotal =779.186 grad(E)=65.324 E(BOND)=251.619 E(ANGL)=382.737 | | E(IMPR)=72.235 E(VDW )=16.091 E(CDIH)=30.690 E(NOE )=25.813 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1603.492 E(kin)=766.205 temperature=955.568 | | Etotal =837.287 grad(E)=69.277 E(BOND)=322.179 E(ANGL)=366.238 | | E(IMPR)=78.226 E(VDW )=14.914 E(CDIH)=27.646 E(NOE )=28.085 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1598.198 E(kin)=790.397 temperature=985.739 | | Etotal =807.801 grad(E)=63.940 E(BOND)=267.874 E(ANGL)=363.005 | | E(IMPR)=94.915 E(VDW )=16.656 E(CDIH)=33.071 E(NOE )=32.278 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1600.449 E(kin)=815.079 temperature=1016.522 | | Etotal =785.370 grad(E)=66.144 E(BOND)=286.453 E(ANGL)=376.201 | | E(IMPR)=57.009 E(VDW )=16.216 E(CDIH)=26.515 E(NOE )=22.977 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1604.809 E(kin)=815.577 temperature=1017.143 | | Etotal =789.232 grad(E)=62.953 E(BOND)=232.503 E(ANGL)=397.909 | | E(IMPR)=76.721 E(VDW )=16.861 E(CDIH)=32.326 E(NOE )=32.912 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1604.467 E(kin)=764.333 temperature=953.234 | | Etotal =840.134 grad(E)=65.840 E(BOND)=291.520 E(ANGL)=397.779 | | E(IMPR)=86.128 E(VDW )=18.669 E(CDIH)=32.176 E(NOE )=13.861 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2862.053 E(kin)=780.470 temperature=973.359 | | Etotal =2081.583 grad(E)=143.418 E(BOND)=270.931 E(ANGL)=1015.378 | | E(IMPR)=729.627 E(VDW )=19.444 E(CDIH)=26.704 E(NOE )=19.498 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1816.763 E(kin)=864.157 temperature=1077.729 | | Etotal =952.606 grad(E)=97.903 E(BOND)=283.038 E(ANGL)=424.369 | | E(IMPR)=172.013 E(VDW )=19.990 E(CDIH)=21.691 E(NOE )=31.505 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1739.198 E(kin)=828.336 temperature=1033.055 | | Etotal =910.862 grad(E)=96.043 E(BOND)=247.544 E(ANGL)=442.272 | | E(IMPR)=155.236 E(VDW )=17.930 E(CDIH)=27.928 E(NOE )=19.951 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1700.166 E(kin)=784.656 temperature=978.579 | | Etotal =915.510 grad(E)=97.144 E(BOND)=306.380 E(ANGL)=396.083 | | E(IMPR)=152.071 E(VDW )=18.121 E(CDIH)=33.234 E(NOE )=9.621 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1690.151 E(kin)=813.737 temperature=1014.847 | | Etotal =876.414 grad(E)=95.644 E(BOND)=229.831 E(ANGL)=441.890 | | E(IMPR)=133.588 E(VDW )=18.869 E(CDIH)=25.075 E(NOE )=27.161 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1718.624 E(kin)=812.742 temperature=1013.607 | | Etotal =905.882 grad(E)=95.760 E(BOND)=279.838 E(ANGL)=388.335 | | E(IMPR)=164.333 E(VDW )=18.582 E(CDIH)=36.625 E(NOE )=18.168 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1715.841 E(kin)=804.544 temperature=1003.382 | | Etotal =911.297 grad(E)=94.826 E(BOND)=288.366 E(ANGL)=418.482 | | E(IMPR)=130.826 E(VDW )=18.886 E(CDIH)=39.277 E(NOE )=15.460 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1706.838 E(kin)=752.504 temperature=938.481 | | Etotal =954.335 grad(E)=95.509 E(BOND)=301.649 E(ANGL)=422.186 | | E(IMPR)=155.952 E(VDW )=17.979 E(CDIH)=34.688 E(NOE )=21.881 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1704.648 E(kin)=796.113 temperature=992.869 | | Etotal =908.534 grad(E)=92.870 E(BOND)=304.353 E(ANGL)=406.074 | | E(IMPR)=123.511 E(VDW )=17.640 E(CDIH)=28.691 E(NOE )=28.265 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1724.723 E(kin)=767.558 temperature=957.256 | | Etotal =957.164 grad(E)=100.798 E(BOND)=282.565 E(ANGL)=450.020 | | E(IMPR)=150.997 E(VDW )=16.750 E(CDIH)=34.490 E(NOE )=22.343 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1711.079 E(kin)=777.809 temperature=970.040 | | Etotal =933.271 grad(E)=98.799 E(BOND)=301.772 E(ANGL)=411.375 | | E(IMPR)=152.254 E(VDW )=17.505 E(CDIH)=36.145 E(NOE )=14.220 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1697.422 E(kin)=824.129 temperature=1027.808 | | Etotal =873.293 grad(E)=95.032 E(BOND)=305.412 E(ANGL)=359.074 | | E(IMPR)=129.487 E(VDW )=17.765 E(CDIH)=36.373 E(NOE )=25.182 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1710.930 E(kin)=845.099 temperature=1053.960 | | Etotal =865.831 grad(E)=93.834 E(BOND)=303.786 E(ANGL)=377.250 | | E(IMPR)=119.281 E(VDW )=18.653 E(CDIH)=38.032 E(NOE )=8.830 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1705.201 E(kin)=811.420 temperature=1011.958 | | Etotal =893.781 grad(E)=92.933 E(BOND)=283.794 E(ANGL)=389.638 | | E(IMPR)=145.159 E(VDW )=17.696 E(CDIH)=39.167 E(NOE )=18.329 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1682.307 E(kin)=832.112 temperature=1037.765 | | Etotal =850.194 grad(E)=93.572 E(BOND)=274.648 E(ANGL)=361.240 | | E(IMPR)=146.416 E(VDW )=17.525 E(CDIH)=32.459 E(NOE )=17.906 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1702.590 E(kin)=788.903 temperature=983.876 | | Etotal =913.687 grad(E)=94.430 E(BOND)=263.552 E(ANGL)=435.425 | | E(IMPR)=146.279 E(VDW )=17.835 E(CDIH)=38.648 E(NOE )=11.948 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1708.318 E(kin)=764.249 temperature=953.130 | | Etotal =944.068 grad(E)=97.593 E(BOND)=286.178 E(ANGL)=462.327 | | E(IMPR)=126.585 E(VDW )=16.852 E(CDIH)=28.839 E(NOE )=23.287 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1706.757 E(kin)=793.361 temperature=989.436 | | Etotal =913.396 grad(E)=100.495 E(BOND)=270.161 E(ANGL)=447.301 | | E(IMPR)=131.974 E(VDW )=16.699 E(CDIH)=27.070 E(NOE )=20.190 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1702.999 E(kin)=800.128 temperature=997.876 | | Etotal =902.871 grad(E)=97.509 E(BOND)=304.907 E(ANGL)=410.225 | | E(IMPR)=127.406 E(VDW )=17.919 E(CDIH)=25.547 E(NOE )=16.867 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1713.305 E(kin)=794.913 temperature=991.372 | | Etotal =918.392 grad(E)=98.134 E(BOND)=291.034 E(ANGL)=425.679 | | E(IMPR)=136.843 E(VDW )=16.868 E(CDIH)=25.295 E(NOE )=22.672 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1701.113 E(kin)=773.831 temperature=965.079 | | Etotal =927.282 grad(E)=98.752 E(BOND)=301.745 E(ANGL)=437.843 | | E(IMPR)=128.516 E(VDW )=17.757 E(CDIH)=29.106 E(NOE )=12.313 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1726.709 E(kin)=817.177 temperature=1019.138 | | Etotal =909.532 grad(E)=97.670 E(BOND)=255.132 E(ANGL)=429.427 | | E(IMPR)=157.427 E(VDW )=17.118 E(CDIH)=28.354 E(NOE )=22.074 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1717.918 E(kin)=806.396 temperature=1005.693 | | Etotal =911.522 grad(E)=98.475 E(BOND)=295.548 E(ANGL)=412.453 | | E(IMPR)=136.186 E(VDW )=14.308 E(CDIH)=29.090 E(NOE )=23.937 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1713.597 E(kin)=791.829 temperature=987.526 | | Etotal =921.768 grad(E)=97.621 E(BOND)=280.648 E(ANGL)=447.136 | | E(IMPR)=120.066 E(VDW )=15.261 E(CDIH)=31.408 E(NOE )=27.250 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1697.966 E(kin)=852.726 temperature=1063.473 | | Etotal =845.240 grad(E)=95.996 E(BOND)=267.420 E(ANGL)=384.414 | | E(IMPR)=123.046 E(VDW )=15.765 E(CDIH)=31.794 E(NOE )=22.801 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1699.354 E(kin)=769.836 temperature=960.097 | | Etotal =929.518 grad(E)=95.312 E(BOND)=304.278 E(ANGL)=408.738 | | E(IMPR)=136.860 E(VDW )=14.249 E(CDIH)=34.225 E(NOE )=31.168 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1717.025 E(kin)=819.569 temperature=1022.121 | | Etotal =897.456 grad(E)=94.956 E(BOND)=290.847 E(ANGL)=428.939 | | E(IMPR)=97.702 E(VDW )=13.767 E(CDIH)=39.277 E(NOE )=26.923 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1724.435 E(kin)=786.949 temperature=981.440 | | Etotal =937.486 grad(E)=102.556 E(BOND)=342.189 E(ANGL)=396.503 | | E(IMPR)=125.620 E(VDW )=13.493 E(CDIH)=35.596 E(NOE )=24.085 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1708.279 E(kin)=810.769 temperature=1011.147 | | Etotal =897.510 grad(E)=97.664 E(BOND)=297.152 E(ANGL)=391.256 | | E(IMPR)=141.959 E(VDW )=12.342 E(CDIH)=32.375 E(NOE )=22.426 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1708.899 E(kin)=843.583 temperature=1052.070 | | Etotal =865.316 grad(E)=99.708 E(BOND)=247.905 E(ANGL)=413.334 | | E(IMPR)=127.498 E(VDW )=14.020 E(CDIH)=40.846 E(NOE )=21.712 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1730.093 E(kin)=786.029 temperature=980.291 | | Etotal =944.064 grad(E)=104.495 E(BOND)=289.545 E(ANGL)=401.058 | | E(IMPR)=175.827 E(VDW )=15.019 E(CDIH)=42.570 E(NOE )=20.046 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1700.765 E(kin)=787.771 temperature=982.465 | | Etotal =912.994 grad(E)=102.300 E(BOND)=319.169 E(ANGL)=390.859 | | E(IMPR)=136.575 E(VDW )=14.066 E(CDIH)=34.419 E(NOE )=17.906 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1717.848 E(kin)=776.317 temperature=968.179 | | Etotal =941.531 grad(E)=100.868 E(BOND)=317.626 E(ANGL)=425.810 | | E(IMPR)=136.280 E(VDW )=13.795 E(CDIH)=29.997 E(NOE )=18.022 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1700.179 E(kin)=856.420 temperature=1068.080 | | Etotal =843.759 grad(E)=99.732 E(BOND)=262.553 E(ANGL)=379.317 | | E(IMPR)=133.254 E(VDW )=16.429 E(CDIH)=29.266 E(NOE )=22.939 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1714.781 E(kin)=788.694 temperature=983.615 | | Etotal =926.087 grad(E)=98.223 E(BOND)=304.230 E(ANGL)=438.847 | | E(IMPR)=115.476 E(VDW )=16.905 E(CDIH)=39.125 E(NOE )=11.504 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1732.681 E(kin)=738.278 temperature=920.739 | | Etotal =994.404 grad(E)=105.439 E(BOND)=300.318 E(ANGL)=456.410 | | E(IMPR)=161.403 E(VDW )=16.873 E(CDIH)=38.426 E(NOE )=20.974 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1726.541 E(kin)=782.061 temperature=975.343 | | Etotal =944.480 grad(E)=104.790 E(BOND)=307.929 E(ANGL)=428.943 | | E(IMPR)=135.919 E(VDW )=15.803 E(CDIH)=32.507 E(NOE )=23.379 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1723.535 E(kin)=834.103 temperature=1040.247 | | Etotal =889.433 grad(E)=100.166 E(BOND)=283.590 E(ANGL)=425.337 | | E(IMPR)=115.929 E(VDW )=14.870 E(CDIH)=28.634 E(NOE )=21.072 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1711.027 E(kin)=740.107 temperature=923.021 | | Etotal =970.920 grad(E)=101.951 E(BOND)=326.199 E(ANGL)=431.294 | | E(IMPR)=134.668 E(VDW )=15.181 E(CDIH)=41.489 E(NOE )=22.089 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1701.162 E(kin)=779.350 temperature=971.962 | | Etotal =921.812 grad(E)=98.774 E(BOND)=304.777 E(ANGL)=418.778 | | E(IMPR)=117.299 E(VDW )=16.768 E(CDIH)=41.605 E(NOE )=22.585 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1720.856 E(kin)=842.665 temperature=1050.925 | | Etotal =878.191 grad(E)=92.508 E(BOND)=263.559 E(ANGL)=420.011 | | E(IMPR)=121.651 E(VDW )=16.878 E(CDIH)=40.481 E(NOE )=15.612 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1723.584 E(kin)=767.883 temperature=957.661 | | Etotal =955.702 grad(E)=100.331 E(BOND)=334.431 E(ANGL)=432.688 | | E(IMPR)=109.658 E(VDW )=18.010 E(CDIH)=51.528 E(NOE )=9.385 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1732.651 E(kin)=783.814 temperature=977.530 | | Etotal =948.837 grad(E)=102.001 E(BOND)=275.708 E(ANGL)=458.850 | | E(IMPR)=130.601 E(VDW )=19.136 E(CDIH)=48.059 E(NOE )=16.483 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1745.762 E(kin)=790.849 temperature=986.303 | | Etotal =954.913 grad(E)=104.913 E(BOND)=254.597 E(ANGL)=470.106 | | E(IMPR)=136.645 E(VDW )=19.244 E(CDIH)=56.984 E(NOE )=17.337 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1737.777 E(kin)=817.289 temperature=1019.278 | | Etotal =920.488 grad(E)=99.111 E(BOND)=302.753 E(ANGL)=417.434 | | E(IMPR)=112.476 E(VDW )=18.799 E(CDIH)=46.894 E(NOE )=22.132 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1731.100 E(kin)=842.305 temperature=1050.476 | | Etotal =888.795 grad(E)=98.345 E(BOND)=272.724 E(ANGL)=426.157 | | E(IMPR)=113.779 E(VDW )=17.766 E(CDIH)=38.357 E(NOE )=20.012 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1733.095 E(kin)=805.252 temperature=1004.265 | | Etotal =927.843 grad(E)=98.921 E(BOND)=263.353 E(ANGL)=455.594 | | E(IMPR)=125.207 E(VDW )=16.731 E(CDIH)=48.295 E(NOE )=18.662 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1741.865 E(kin)=815.931 temperature=1017.583 | | Etotal =925.934 grad(E)=98.836 E(BOND)=268.563 E(ANGL)=416.315 | | E(IMPR)=148.284 E(VDW )=15.060 E(CDIH)=63.657 E(NOE )=14.056 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1753.730 E(kin)=838.391 temperature=1045.594 | | Etotal =915.339 grad(E)=96.962 E(BOND)=288.371 E(ANGL)=403.427 | | E(IMPR)=122.991 E(VDW )=14.247 E(CDIH)=69.833 E(NOE )=16.469 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1702.475 E(kin)=835.415 temperature=1041.884 | | Etotal =867.059 grad(E)=92.381 E(BOND)=274.650 E(ANGL)=406.870 | | E(IMPR)=112.590 E(VDW )=14.339 E(CDIH)=44.648 E(NOE )=13.963 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1685.528 E(kin)=804.899 temperature=1003.826 | | Etotal =880.629 grad(E)=92.653 E(BOND)=285.435 E(ANGL)=434.958 | | E(IMPR)=102.385 E(VDW )=14.193 E(CDIH)=34.489 E(NOE )=9.169 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1685.347 E(kin)=792.388 temperature=988.223 | | Etotal =892.959 grad(E)=97.016 E(BOND)=307.138 E(ANGL)=430.636 | | E(IMPR)=95.311 E(VDW )=15.488 E(CDIH)=31.640 E(NOE )=12.746 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1697.874 E(kin)=806.038 temperature=1005.246 | | Etotal =891.836 grad(E)=94.944 E(BOND)=270.726 E(ANGL)=434.711 | | E(IMPR)=113.899 E(VDW )=16.803 E(CDIH)=38.338 E(NOE )=17.359 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1677.133 E(kin)=829.891 temperature=1034.994 | | Etotal =847.242 grad(E)=93.532 E(BOND)=298.636 E(ANGL)=390.282 | | E(IMPR)=90.574 E(VDW )=15.941 E(CDIH)=35.145 E(NOE )=16.664 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1697.172 E(kin)=804.663 temperature=1003.531 | | Etotal =892.509 grad(E)=95.477 E(BOND)=295.762 E(ANGL)=411.765 | | E(IMPR)=121.853 E(VDW )=14.150 E(CDIH)=32.094 E(NOE )=16.884 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1696.671 E(kin)=799.791 temperature=997.455 | | Etotal =896.880 grad(E)=97.990 E(BOND)=285.943 E(ANGL)=431.018 | | E(IMPR)=111.786 E(VDW )=12.490 E(CDIH)=35.345 E(NOE )=20.299 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1673.122 E(kin)=846.341 temperature=1055.510 | | Etotal =826.781 grad(E)=87.049 E(BOND)=276.091 E(ANGL)=376.764 | | E(IMPR)=108.695 E(VDW )=12.860 E(CDIH)=35.091 E(NOE )=17.281 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1729.346 E(kin)=768.308 temperature=958.191 | | Etotal =961.038 grad(E)=106.236 E(BOND)=316.446 E(ANGL)=461.451 | | E(IMPR)=108.633 E(VDW )=14.006 E(CDIH)=39.170 E(NOE )=21.332 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1696.902 E(kin)=820.915 temperature=1023.800 | | Etotal =875.987 grad(E)=92.692 E(BOND)=305.542 E(ANGL)=365.473 | | E(IMPR)=125.159 E(VDW )=15.370 E(CDIH)=37.946 E(NOE )=26.496 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1691.192 E(kin)=813.907 temperature=1015.060 | | Etotal =877.284 grad(E)=98.045 E(BOND)=295.608 E(ANGL)=413.344 | | E(IMPR)=100.122 E(VDW )=15.767 E(CDIH)=32.514 E(NOE )=19.928 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1689.165 E(kin)=799.952 temperature=997.656 | | Etotal =889.213 grad(E)=98.764 E(BOND)=307.772 E(ANGL)=410.863 | | E(IMPR)=101.751 E(VDW )=16.442 E(CDIH)=30.249 E(NOE )=22.135 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1688.127 E(kin)=811.614 temperature=1012.200 | | Etotal =876.513 grad(E)=95.991 E(BOND)=271.281 E(ANGL)=437.169 | | E(IMPR)=92.473 E(VDW )=16.460 E(CDIH)=31.802 E(NOE )=27.329 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1710.176 E(kin)=784.892 temperature=978.874 | | Etotal =925.283 grad(E)=97.409 E(BOND)=315.527 E(ANGL)=422.623 | | E(IMPR)=112.860 E(VDW )=16.987 E(CDIH)=31.475 E(NOE )=25.811 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1690.888 E(kin)=815.494 temperature=1017.039 | | Etotal =875.394 grad(E)=93.788 E(BOND)=266.413 E(ANGL)=437.103 | | E(IMPR)=108.565 E(VDW )=15.543 E(CDIH)=33.456 E(NOE )=14.313 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1691.869 E(kin)=829.710 temperature=1034.768 | | Etotal =862.160 grad(E)=91.142 E(BOND)=296.881 E(ANGL)=371.763 | | E(IMPR)=117.783 E(VDW )=14.197 E(CDIH)=43.561 E(NOE )=17.975 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1691.470 E(kin)=759.935 temperature=947.749 | | Etotal =931.534 grad(E)=98.040 E(BOND)=313.260 E(ANGL)=420.814 | | E(IMPR)=124.082 E(VDW )=14.442 E(CDIH)=42.358 E(NOE )=16.579 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1700.917 E(kin)=748.988 temperature=934.097 | | Etotal =951.929 grad(E)=97.191 E(BOND)=343.160 E(ANGL)=406.243 | | E(IMPR)=129.651 E(VDW )=14.784 E(CDIH)=37.277 E(NOE )=20.813 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1721.568 E(kin)=747.637 temperature=932.412 | | Etotal =973.931 grad(E)=102.872 E(BOND)=283.221 E(ANGL)=505.028 | | E(IMPR)=117.693 E(VDW )=15.731 E(CDIH)=37.981 E(NOE )=14.277 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1690.873 E(kin)=791.520 temperature=987.139 | | Etotal =899.353 grad(E)=99.469 E(BOND)=294.725 E(ANGL)=422.672 | | E(IMPR)=113.286 E(VDW )=15.744 E(CDIH)=36.197 E(NOE )=16.729 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1696.507 E(kin)=757.649 temperature=944.898 | | Etotal =938.857 grad(E)=95.685 E(BOND)=318.784 E(ANGL)=433.233 | | E(IMPR)=99.633 E(VDW )=15.046 E(CDIH)=37.938 E(NOE )=34.223 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1692.588 E(kin)=793.747 temperature=989.917 | | Etotal =898.841 grad(E)=99.005 E(BOND)=307.481 E(ANGL)=419.377 | | E(IMPR)=106.763 E(VDW )=16.294 E(CDIH)=29.985 E(NOE )=18.940 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1679.314 E(kin)=820.636 temperature=1023.452 | | Etotal =858.678 grad(E)=91.277 E(BOND)=293.078 E(ANGL)=392.974 | | E(IMPR)=100.098 E(VDW )=17.779 E(CDIH)=39.757 E(NOE )=14.992 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1733.215 E(kin)=822.221 temperature=1025.429 | | Etotal =910.994 grad(E)=100.218 E(BOND)=297.720 E(ANGL)=414.427 | | E(IMPR)=120.363 E(VDW )=17.827 E(CDIH)=43.833 E(NOE )=16.824 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1722.240 E(kin)=771.069 temperature=961.634 | | Etotal =951.172 grad(E)=97.426 E(BOND)=320.436 E(ANGL)=438.088 | | E(IMPR)=119.534 E(VDW )=17.141 E(CDIH)=41.929 E(NOE )=14.043 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1725.153 E(kin)=774.215 temperature=965.558 | | Etotal =950.938 grad(E)=99.424 E(BOND)=322.105 E(ANGL)=448.062 | | E(IMPR)=108.088 E(VDW )=15.673 E(CDIH)=36.880 E(NOE )=20.129 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1708.543 E(kin)=815.744 temperature=1017.351 | | Etotal =892.799 grad(E)=99.117 E(BOND)=278.275 E(ANGL)=426.922 | | E(IMPR)=118.259 E(VDW )=15.899 E(CDIH)=30.492 E(NOE )=22.952 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1683.955 E(kin)=800.156 temperature=997.910 | | Etotal =883.799 grad(E)=98.413 E(BOND)=310.637 E(ANGL)=398.596 | | E(IMPR)=113.011 E(VDW )=15.123 E(CDIH)=24.883 E(NOE )=21.549 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1710.434 E(kin)=788.435 temperature=983.292 | | Etotal =922.000 grad(E)=99.572 E(BOND)=308.993 E(ANGL)=444.763 | | E(IMPR)=100.830 E(VDW )=15.543 E(CDIH)=25.030 E(NOE )=26.840 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1712.503 E(kin)=805.246 temperature=1004.259 | | Etotal =907.256 grad(E)=100.427 E(BOND)=281.852 E(ANGL)=440.880 | | E(IMPR)=112.847 E(VDW )=16.341 E(CDIH)=30.876 E(NOE )=24.461 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1703.033 E(kin)=809.184 temperature=1009.169 | | Etotal =893.849 grad(E)=99.469 E(BOND)=295.501 E(ANGL)=421.433 | | E(IMPR)=99.269 E(VDW )=17.479 E(CDIH)=42.441 E(NOE )=17.727 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1708.197 E(kin)=817.001 temperature=1018.918 | | Etotal =891.196 grad(E)=99.030 E(BOND)=278.015 E(ANGL)=439.755 | | E(IMPR)=97.600 E(VDW )=17.801 E(CDIH)=39.758 E(NOE )=18.267 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1736.844 E(kin)=762.507 temperature=950.956 | | Etotal =974.337 grad(E)=103.135 E(BOND)=329.414 E(ANGL)=470.940 | | E(IMPR)=99.771 E(VDW )=16.768 E(CDIH)=45.441 E(NOE )=12.003 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1678.277 E(kin)=844.958 temperature=1053.785 | | Etotal =833.320 grad(E)=89.285 E(BOND)=252.112 E(ANGL)=414.255 | | E(IMPR)=94.975 E(VDW )=16.085 E(CDIH)=41.568 E(NOE )=14.324 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1695.122 E(kin)=778.763 temperature=971.231 | | Etotal =916.359 grad(E)=97.871 E(BOND)=285.235 E(ANGL)=446.867 | | E(IMPR)=119.731 E(VDW )=15.711 E(CDIH)=36.328 E(NOE )=12.487 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1684.322 E(kin)=798.476 temperature=995.815 | | Etotal =885.846 grad(E)=95.724 E(BOND)=277.633 E(ANGL)=425.414 | | E(IMPR)=106.394 E(VDW )=14.999 E(CDIH)=28.058 E(NOE )=33.347 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1714.924 E(kin)=805.288 temperature=1004.311 | | Etotal =909.635 grad(E)=97.729 E(BOND)=340.599 E(ANGL)=389.955 | | E(IMPR)=104.956 E(VDW )=15.102 E(CDIH)=28.576 E(NOE )=30.448 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1712.770 E(kin)=849.681 temperature=1059.675 | | Etotal =863.090 grad(E)=94.980 E(BOND)=264.150 E(ANGL)=405.398 | | E(IMPR)=110.195 E(VDW )=15.621 E(CDIH)=40.988 E(NOE )=26.737 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1696.579 E(kin)=819.603 temperature=1022.164 | | Etotal =876.976 grad(E)=93.862 E(BOND)=280.736 E(ANGL)=424.283 | | E(IMPR)=94.553 E(VDW )=15.565 E(CDIH)=41.329 E(NOE )=20.511 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1723.395 E(kin)=834.043 temperature=1040.172 | | Etotal =889.352 grad(E)=99.481 E(BOND)=283.841 E(ANGL)=434.132 | | E(IMPR)=92.183 E(VDW )=14.219 E(CDIH)=46.877 E(NOE )=18.100 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1712.461 E(kin)=784.338 temperature=978.182 | | Etotal =928.123 grad(E)=102.661 E(BOND)=318.390 E(ANGL)=447.233 | | E(IMPR)=95.516 E(VDW )=14.738 E(CDIH)=37.616 E(NOE )=14.631 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1701.597 E(kin)=821.722 temperature=1024.806 | | Etotal =879.874 grad(E)=94.806 E(BOND)=260.095 E(ANGL)=441.304 | | E(IMPR)=113.516 E(VDW )=14.968 E(CDIH)=31.726 E(NOE )=18.266 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1716.376 E(kin)=773.305 temperature=964.423 | | Etotal =943.071 grad(E)=100.900 E(BOND)=331.721 E(ANGL)=445.899 | | E(IMPR)=96.938 E(VDW )=13.979 E(CDIH)=29.679 E(NOE )=24.856 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1701.782 E(kin)=825.930 temperature=1030.054 | | Etotal =875.852 grad(E)=102.033 E(BOND)=304.245 E(ANGL)=392.601 | | E(IMPR)=109.108 E(VDW )=14.716 E(CDIH)=26.782 E(NOE )=28.400 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1687.116 E(kin)=797.494 temperature=994.591 | | Etotal =889.621 grad(E)=100.441 E(BOND)=314.529 E(ANGL)=384.510 | | E(IMPR)=127.061 E(VDW )=13.843 E(CDIH)=30.547 E(NOE )=19.131 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1697.433 E(kin)=797.242 temperature=994.276 | | Etotal =900.191 grad(E)=101.411 E(BOND)=292.968 E(ANGL)=423.438 | | E(IMPR)=108.461 E(VDW )=13.588 E(CDIH)=35.585 E(NOE )=26.151 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1710.660 E(kin)=749.358 temperature=934.558 | | Etotal =961.302 grad(E)=104.512 E(BOND)=318.367 E(ANGL)=443.454 | | E(IMPR)=129.264 E(VDW )=15.008 E(CDIH)=32.039 E(NOE )=23.171 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1679.367 E(kin)=777.720 temperature=969.929 | | Etotal =901.647 grad(E)=101.430 E(BOND)=267.206 E(ANGL)=457.383 | | E(IMPR)=111.318 E(VDW )=15.750 E(CDIH)=33.253 E(NOE )=16.736 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1680.770 E(kin)=815.205 temperature=1016.679 | | Etotal =865.565 grad(E)=97.167 E(BOND)=272.707 E(ANGL)=418.333 | | E(IMPR)=103.750 E(VDW )=15.560 E(CDIH)=35.949 E(NOE )=19.266 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1722.416 E(kin)=785.754 temperature=979.949 | | Etotal =936.662 grad(E)=103.891 E(BOND)=294.258 E(ANGL)=446.151 | | E(IMPR)=126.829 E(VDW )=18.268 E(CDIH)=38.782 E(NOE )=12.375 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1687.417 E(kin)=809.861 temperature=1010.014 | | Etotal =877.556 grad(E)=98.051 E(BOND)=317.667 E(ANGL)=390.780 | | E(IMPR)=101.211 E(VDW )=17.369 E(CDIH)=34.524 E(NOE )=16.004 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1678.122 E(kin)=795.105 temperature=991.611 | | Etotal =883.017 grad(E)=97.731 E(BOND)=293.638 E(ANGL)=395.880 | | E(IMPR)=121.735 E(VDW )=18.458 E(CDIH)=26.754 E(NOE )=26.553 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1709.674 E(kin)=812.384 temperature=1013.161 | | Etotal =897.290 grad(E)=102.018 E(BOND)=275.275 E(ANGL)=423.053 | | E(IMPR)=129.710 E(VDW )=17.610 E(CDIH)=21.814 E(NOE )=29.827 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1689.007 E(kin)=842.187 temperature=1050.329 | | Etotal =846.820 grad(E)=101.208 E(BOND)=268.124 E(ANGL)=410.033 | | E(IMPR)=119.797 E(VDW )=16.150 E(CDIH)=24.881 E(NOE )=7.834 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1682.963 E(kin)=796.700 temperature=993.600 | | Etotal =886.263 grad(E)=99.038 E(BOND)=300.668 E(ANGL)=402.953 | | E(IMPR)=116.819 E(VDW )=15.835 E(CDIH)=32.779 E(NOE )=17.208 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1702.389 E(kin)=838.804 temperature=1046.110 | | Etotal =863.585 grad(E)=99.928 E(BOND)=312.564 E(ANGL)=385.966 | | E(IMPR)=95.424 E(VDW )=15.137 E(CDIH)=34.270 E(NOE )=20.224 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1673.923 E(kin)=792.752 temperature=988.676 | | Etotal =881.172 grad(E)=95.541 E(BOND)=288.631 E(ANGL)=428.138 | | E(IMPR)=98.452 E(VDW )=15.041 E(CDIH)=28.961 E(NOE )=21.948 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1679.940 E(kin)=815.291 temperature=1016.785 | | Etotal =864.650 grad(E)=98.233 E(BOND)=276.076 E(ANGL)=423.269 | | E(IMPR)=105.729 E(VDW )=15.452 E(CDIH)=29.126 E(NOE )=14.997 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1701.083 E(kin)=781.539 temperature=974.692 | | Etotal =919.543 grad(E)=104.524 E(BOND)=344.052 E(ANGL)=404.033 | | E(IMPR)=107.804 E(VDW )=15.575 E(CDIH)=30.937 E(NOE )=17.143 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1683.652 E(kin)=809.042 temperature=1008.992 | | Etotal =874.611 grad(E)=97.321 E(BOND)=329.345 E(ANGL)=401.292 | | E(IMPR)=81.936 E(VDW )=14.688 E(CDIH)=30.168 E(NOE )=17.182 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1675.729 E(kin)=806.561 temperature=1005.898 | | Etotal =869.168 grad(E)=96.914 E(BOND)=304.883 E(ANGL)=410.685 | | E(IMPR)=88.679 E(VDW )=14.160 E(CDIH)=29.351 E(NOE )=21.410 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1690.275 E(kin)=803.652 temperature=1002.270 | | Etotal =886.623 grad(E)=99.988 E(BOND)=302.289 E(ANGL)=411.065 | | E(IMPR)=117.808 E(VDW )=14.756 E(CDIH)=29.421 E(NOE )=11.284 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1668.710 E(kin)=793.936 temperature=990.153 | | Etotal =874.774 grad(E)=96.169 E(BOND)=311.534 E(ANGL)=407.300 | | E(IMPR)=93.494 E(VDW )=15.417 E(CDIH)=33.321 E(NOE )=13.707 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1688.546 E(kin)=823.543 temperature=1027.077 | | Etotal =865.003 grad(E)=97.268 E(BOND)=293.144 E(ANGL)=396.194 | | E(IMPR)=101.756 E(VDW )=15.032 E(CDIH)=45.077 E(NOE )=13.801 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1687.643 E(kin)=763.808 temperature=952.579 | | Etotal =923.835 grad(E)=99.903 E(BOND)=296.733 E(ANGL)=462.439 | | E(IMPR)=90.678 E(VDW )=14.866 E(CDIH)=38.074 E(NOE )=21.045 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1692.320 E(kin)=814.533 temperature=1015.841 | | Etotal =877.786 grad(E)=100.115 E(BOND)=262.074 E(ANGL)=446.765 | | E(IMPR)=93.826 E(VDW )=14.989 E(CDIH)=42.625 E(NOE )=17.507 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1724.149 E(kin)=787.089 temperature=981.614 | | Etotal =937.060 grad(E)=100.264 E(BOND)=323.312 E(ANGL)=392.452 | | E(IMPR)=128.219 E(VDW )=17.015 E(CDIH)=53.080 E(NOE )=22.982 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1721.814 E(kin)=840.799 temperature=1048.598 | | Etotal =881.015 grad(E)=97.128 E(BOND)=295.950 E(ANGL)=404.168 | | E(IMPR)=94.327 E(VDW )=15.838 E(CDIH)=52.025 E(NOE )=18.708 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1743.078 E(kin)=766.838 temperature=956.358 | | Etotal =976.240 grad(E)=102.223 E(BOND)=302.588 E(ANGL)=464.712 | | E(IMPR)=97.890 E(VDW )=16.904 E(CDIH)=62.851 E(NOE )=31.294 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1727.592 E(kin)=822.956 temperature=1026.346 | | Etotal =904.636 grad(E)=96.496 E(BOND)=280.709 E(ANGL)=417.904 | | E(IMPR)=112.868 E(VDW )=16.942 E(CDIH)=55.992 E(NOE )=20.220 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1721.316 E(kin)=830.234 temperature=1035.422 | | Etotal =891.081 grad(E)=99.754 E(BOND)=301.477 E(ANGL)=397.333 | | E(IMPR)=105.694 E(VDW )=17.282 E(CDIH)=51.718 E(NOE )=17.578 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1717.508 E(kin)=811.031 temperature=1011.472 | | Etotal =906.477 grad(E)=96.977 E(BOND)=320.859 E(ANGL)=360.557 | | E(IMPR)=134.868 E(VDW )=17.205 E(CDIH)=55.084 E(NOE )=17.904 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1734.191 E(kin)=804.228 temperature=1002.989 | | Etotal =929.962 grad(E)=99.732 E(BOND)=301.768 E(ANGL)=417.365 | | E(IMPR)=119.789 E(VDW )=17.649 E(CDIH)=51.502 E(NOE )=21.889 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1721.425 E(kin)=819.039 temperature=1021.460 | | Etotal =902.386 grad(E)=98.581 E(BOND)=300.146 E(ANGL)=407.784 | | E(IMPR)=113.533 E(VDW )=17.691 E(CDIH)=52.327 E(NOE )=10.904 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1709.696 E(kin)=782.644 temperature=976.070 | | Etotal =927.052 grad(E)=99.427 E(BOND)=276.282 E(ANGL)=440.545 | | E(IMPR)=126.553 E(VDW )=18.338 E(CDIH)=42.535 E(NOE )=22.798 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1703.207 E(kin)=817.111 temperature=1019.056 | | Etotal =886.096 grad(E)=99.347 E(BOND)=279.754 E(ANGL)=398.955 | | E(IMPR)=131.967 E(VDW )=18.416 E(CDIH)=41.923 E(NOE )=15.080 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1702.673 E(kin)=827.373 temperature=1031.853 | | Etotal =875.301 grad(E)=97.335 E(BOND)=296.454 E(ANGL)=410.498 | | E(IMPR)=97.692 E(VDW )=17.984 E(CDIH)=39.431 E(NOE )=13.242 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1691.939 E(kin)=832.669 temperature=1038.459 | | Etotal =859.270 grad(E)=94.664 E(BOND)=279.550 E(ANGL)=402.594 | | E(IMPR)=102.224 E(VDW )=17.609 E(CDIH)=40.802 E(NOE )=16.492 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1681.680 E(kin)=797.424 temperature=994.504 | | Etotal =884.256 grad(E)=96.261 E(BOND)=303.045 E(ANGL)=412.433 | | E(IMPR)=97.846 E(VDW )=16.337 E(CDIH)=36.954 E(NOE )=17.641 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1693.858 E(kin)=801.232 temperature=999.252 | | Etotal =892.627 grad(E)=100.307 E(BOND)=305.768 E(ANGL)=413.533 | | E(IMPR)=111.155 E(VDW )=16.157 E(CDIH)=32.730 E(NOE )=13.284 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1678.436 E(kin)=803.292 temperature=1001.822 | | Etotal =875.143 grad(E)=99.220 E(BOND)=335.156 E(ANGL)=371.492 | | E(IMPR)=95.908 E(VDW )=16.039 E(CDIH)=37.549 E(NOE )=18.999 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1677.421 E(kin)=826.880 temperature=1031.239 | | Etotal =850.541 grad(E)=91.125 E(BOND)=296.429 E(ANGL)=404.316 | | E(IMPR)=89.341 E(VDW )=16.328 E(CDIH)=27.816 E(NOE )=16.312 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1687.489 E(kin)=772.432 temperature=963.335 | | Etotal =915.057 grad(E)=100.822 E(BOND)=290.007 E(ANGL)=448.050 | | E(IMPR)=100.714 E(VDW )=15.178 E(CDIH)=29.010 E(NOE )=32.098 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1729.145 E(kin)=807.959 temperature=1007.642 | | Etotal =921.185 grad(E)=101.461 E(BOND)=304.139 E(ANGL)=443.686 | | E(IMPR)=102.365 E(VDW )=15.743 E(CDIH)=31.854 E(NOE )=23.398 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1674.900 E(kin)=832.827 temperature=1038.656 | | Etotal =842.072 grad(E)=90.583 E(BOND)=296.045 E(ANGL)=387.255 | | E(IMPR)=98.545 E(VDW )=14.094 E(CDIH)=28.800 E(NOE )=17.333 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2936.422 E(kin)=828.837 temperature=1033.679 | | Etotal =2107.585 grad(E)=121.746 E(BOND)=293.611 E(ANGL)=386.931 | | E(IMPR)=104.080 E(VDW )=9.043 E(CDIH)=1300.863 E(NOE )=13.057 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1539.957 E(kin)=766.396 temperature=955.807 | | Etotal =773.561 grad(E)=75.554 E(BOND)=165.608 E(ANGL)=353.818 | | E(IMPR)=111.659 E(VDW )=17.744 E(CDIH)=43.033 E(NOE )=81.698 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00611 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1546.162 E(kin)=766.396 temperature=955.807 | | Etotal =779.765 grad(E)=75.553 E(BOND)=165.608 E(ANGL)=353.818 | | E(IMPR)=111.659 E(VDW )=23.949 E(CDIH)=43.033 E(NOE )=81.698 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1461.213 E(kin)=666.390 temperature=831.085 | | Etotal =794.823 grad(E)=78.764 E(BOND)=222.836 E(ANGL)=356.268 | | E(IMPR)=80.538 E(VDW )=11.744 E(CDIH)=48.152 E(NOE )=75.285 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.923427 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1465.047 E(kin)=666.390 temperature=831.085 | | Etotal =798.657 grad(E)=78.767 E(BOND)=222.836 E(ANGL)=356.268 | | E(IMPR)=80.538 E(VDW )=15.579 E(CDIH)=48.152 E(NOE )=75.285 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1490.510 E(kin)=710.763 temperature=886.425 | | Etotal =779.747 grad(E)=76.733 E(BOND)=199.541 E(ANGL)=345.817 | | E(IMPR)=86.311 E(VDW )=17.294 E(CDIH)=44.842 E(NOE )=85.942 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04285 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1496.127 E(kin)=710.763 temperature=886.425 | | Etotal =785.363 grad(E)=76.735 E(BOND)=199.541 E(ANGL)=345.817 | | E(IMPR)=86.311 E(VDW )=22.911 E(CDIH)=44.842 E(NOE )=85.942 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1359.794 E(kin)=634.080 temperature=790.789 | | Etotal =725.714 grad(E)=74.566 E(BOND)=199.849 E(ANGL)=304.071 | | E(IMPR)=82.711 E(VDW )=19.755 E(CDIH)=41.746 E(NOE )=77.582 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988487 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1365.987 E(kin)=634.080 temperature=790.789 | | Etotal =731.907 grad(E)=74.569 E(BOND)=199.849 E(ANGL)=304.071 | | E(IMPR)=82.711 E(VDW )=25.948 E(CDIH)=41.746 E(NOE )=77.582 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1289.750 E(kin)=638.478 temperature=796.274 | | Etotal =651.273 grad(E)=72.073 E(BOND)=192.785 E(ANGL)=283.300 | | E(IMPR)=70.296 E(VDW )=23.768 E(CDIH)=25.041 E(NOE )=56.083 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06170 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1297.141 E(kin)=638.478 temperature=796.274 | | Etotal =658.663 grad(E)=72.075 E(BOND)=192.785 E(ANGL)=283.300 | | E(IMPR)=70.296 E(VDW )=31.158 E(CDIH)=25.041 E(NOE )=56.083 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1180.708 E(kin)=549.108 temperature=684.818 | | Etotal =631.600 grad(E)=71.321 E(BOND)=173.537 E(ANGL)=280.073 | | E(IMPR)=83.606 E(VDW )=30.333 E(CDIH)=24.755 E(NOE )=39.296 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978311 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1190.084 E(kin)=549.108 temperature=684.818 | | Etotal =640.976 grad(E)=71.327 E(BOND)=173.537 E(ANGL)=280.073 | | E(IMPR)=83.606 E(VDW )=39.709 E(CDIH)=24.755 E(NOE )=39.296 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1125.208 E(kin)=516.884 temperature=644.629 | | Etotal =608.324 grad(E)=68.797 E(BOND)=166.711 E(ANGL)=287.358 | | E(IMPR)=59.069 E(VDW )=21.977 E(CDIH)=31.694 E(NOE )=41.516 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991737 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1131.091 E(kin)=516.884 temperature=644.629 | | Etotal =614.207 grad(E)=68.799 E(BOND)=166.711 E(ANGL)=287.358 | | E(IMPR)=59.069 E(VDW )=27.859 E(CDIH)=31.694 E(NOE )=41.516 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1064.187 E(kin)=480.922 temperature=599.779 | | Etotal =583.266 grad(E)=69.917 E(BOND)=154.163 E(ANGL)=267.797 | | E(IMPR)=56.871 E(VDW )=37.238 E(CDIH)=37.956 E(NOE )=29.241 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999631 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1075.247 E(kin)=480.922 temperature=599.779 | | Etotal =594.325 grad(E)=69.928 E(BOND)=154.163 E(ANGL)=267.797 | | E(IMPR)=56.871 E(VDW )=48.297 E(CDIH)=37.956 E(NOE )=29.241 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=972.534 E(kin)=453.495 temperature=565.574 | | Etotal =519.039 grad(E)=65.730 E(BOND)=149.247 E(ANGL)=209.201 | | E(IMPR)=57.313 E(VDW )=23.139 E(CDIH)=22.273 E(NOE )=57.866 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02832 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=978.118 E(kin)=453.495 temperature=565.574 | | Etotal =524.623 grad(E)=65.741 E(BOND)=149.247 E(ANGL)=209.201 | | E(IMPR)=57.313 E(VDW )=28.723 E(CDIH)=22.273 E(NOE )=57.866 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=907.194 E(kin)=410.296 temperature=511.698 | | Etotal =496.898 grad(E)=66.720 E(BOND)=114.284 E(ANGL)=224.069 | | E(IMPR)=55.864 E(VDW )=28.318 E(CDIH)=14.008 E(NOE )=60.356 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02340 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=913.704 E(kin)=410.296 temperature=511.698 | | Etotal =503.408 grad(E)=66.736 E(BOND)=114.284 E(ANGL)=224.069 | | E(IMPR)=55.864 E(VDW )=34.828 E(CDIH)=14.008 E(NOE )=60.356 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=833.979 E(kin)=371.357 temperature=463.136 | | Etotal =462.622 grad(E)=61.028 E(BOND)=117.187 E(ANGL)=177.188 | | E(IMPR)=63.925 E(VDW )=25.938 E(CDIH)=18.197 E(NOE )=60.187 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02919 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=838.831 E(kin)=371.357 temperature=463.136 | | Etotal =467.474 grad(E)=61.048 E(BOND)=117.187 E(ANGL)=177.188 | | E(IMPR)=63.925 E(VDW )=30.790 E(CDIH)=18.197 E(NOE )=60.187 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=746.736 E(kin)=326.928 temperature=407.727 | | Etotal =419.808 grad(E)=55.236 E(BOND)=108.540 E(ANGL)=182.418 | | E(IMPR)=41.886 E(VDW )=20.873 E(CDIH)=19.170 E(NOE )=46.920 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01932 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=749.702 E(kin)=326.928 temperature=407.727 | | Etotal =422.774 grad(E)=55.249 E(BOND)=108.540 E(ANGL)=182.418 | | E(IMPR)=41.886 E(VDW )=23.839 E(CDIH)=19.170 E(NOE )=46.920 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=667.836 E(kin)=283.267 temperature=353.275 | | Etotal =384.569 grad(E)=55.554 E(BOND)=98.972 E(ANGL)=161.667 | | E(IMPR)=41.749 E(VDW )=19.422 E(CDIH)=19.057 E(NOE )=43.703 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00936 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=670.435 E(kin)=283.267 temperature=353.275 | | Etotal =387.168 grad(E)=55.546 E(BOND)=98.972 E(ANGL)=161.667 | | E(IMPR)=41.749 E(VDW )=22.021 E(CDIH)=19.057 E(NOE )=43.703 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=589.897 E(kin)=236.780 temperature=295.299 | | Etotal =353.117 grad(E)=52.557 E(BOND)=94.627 E(ANGL)=140.888 | | E(IMPR)=26.295 E(VDW )=20.350 E(CDIH)=13.865 E(NOE )=57.092 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984331 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=592.438 E(kin)=236.780 temperature=295.299 | | Etotal =355.658 grad(E)=52.571 E(BOND)=94.627 E(ANGL)=140.888 | | E(IMPR)=26.295 E(VDW )=22.891 E(CDIH)=13.865 E(NOE )=57.092 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=514.633 E(kin)=185.351 temperature=231.159 | | Etotal =329.282 grad(E)=50.840 E(BOND)=82.291 E(ANGL)=113.494 | | E(IMPR)=38.135 E(VDW )=15.728 E(CDIH)=14.629 E(NOE )=65.006 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.924638 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=514.490 E(kin)=185.351 temperature=231.159 | | Etotal =329.139 grad(E)=50.884 E(BOND)=82.291 E(ANGL)=113.494 | | E(IMPR)=38.135 E(VDW )=15.585 E(CDIH)=14.629 E(NOE )=65.006 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=425.867 E(kin)=164.934 temperature=205.696 | | Etotal =260.933 grad(E)=42.791 E(BOND)=53.720 E(ANGL)=103.344 | | E(IMPR)=23.462 E(VDW )=9.345 E(CDIH)=13.396 E(NOE )=57.666 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02848 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=424.928 E(kin)=164.934 temperature=205.696 | | Etotal =259.994 grad(E)=42.781 E(BOND)=53.720 E(ANGL)=103.344 | | E(IMPR)=23.462 E(VDW )=8.407 E(CDIH)=13.396 E(NOE )=57.666 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=348.790 E(kin)=120.559 temperature=150.354 | | Etotal =228.231 grad(E)=38.627 E(BOND)=47.146 E(ANGL)=85.661 | | E(IMPR)=15.129 E(VDW )=5.165 E(CDIH)=12.188 E(NOE )=62.943 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00236 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=347.474 E(kin)=120.559 temperature=150.354 | | Etotal =226.915 grad(E)=38.606 E(BOND)=47.146 E(ANGL)=85.661 | | E(IMPR)=15.129 E(VDW )=3.849 E(CDIH)=12.188 E(NOE )=62.943 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=261.178 E(kin)=82.037 temperature=102.312 | | Etotal =179.141 grad(E)=30.958 E(BOND)=29.944 E(ANGL)=56.060 | | E(IMPR)=14.962 E(VDW )=4.330 E(CDIH)=10.532 E(NOE )=63.312 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02312 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =125.509 grad(E)=3.315 E(BOND)=4.593 E(ANGL)=20.724 | | E(IMPR)=4.224 E(VDW )=23.896 E(CDIH)=10.247 E(NOE )=61.825 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =121.113 grad(E)=1.913 E(BOND)=4.366 E(ANGL)=19.975 | | E(IMPR)=3.768 E(VDW )=21.675 E(CDIH)=10.247 E(NOE )=61.081 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =119.280 grad(E)=1.369 E(BOND)=4.391 E(ANGL)=19.609 | | E(IMPR)=3.796 E(VDW )=20.669 E(CDIH)=9.516 E(NOE )=61.300 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =117.967 grad(E)=0.871 E(BOND)=4.171 E(ANGL)=19.035 | | E(IMPR)=3.582 E(VDW )=20.385 E(CDIH)=9.461 E(NOE )=61.333 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =117.344 grad(E)=0.879 E(BOND)=3.844 E(ANGL)=18.483 | | E(IMPR)=3.605 E(VDW )=20.231 E(CDIH)=9.804 E(NOE )=61.378 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =116.713 grad(E)=0.797 E(BOND)=3.820 E(ANGL)=18.179 | | E(IMPR)=3.416 E(VDW )=19.922 E(CDIH)=10.071 E(NOE )=61.306 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =116.186 grad(E)=0.700 E(BOND)=3.858 E(ANGL)=18.259 | | E(IMPR)=3.447 E(VDW )=19.615 E(CDIH)=10.105 E(NOE )=60.901 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.640 grad(E)=0.961 E(BOND)=4.006 E(ANGL)=18.400 | | E(IMPR)=3.488 E(VDW )=19.148 E(CDIH)=10.176 E(NOE )=60.421 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =115.076 grad(E)=0.805 E(BOND)=3.679 E(ANGL)=18.339 | | E(IMPR)=3.532 E(VDW )=18.893 E(CDIH)=10.241 E(NOE )=60.392 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =114.603 grad(E)=0.813 E(BOND)=3.538 E(ANGL)=18.497 | | E(IMPR)=3.380 E(VDW )=18.424 E(CDIH)=10.707 E(NOE )=60.058 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =114.180 grad(E)=0.656 E(BOND)=3.459 E(ANGL)=18.229 | | E(IMPR)=3.431 E(VDW )=18.552 E(CDIH)=10.995 E(NOE )=59.514 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =113.870 grad(E)=0.548 E(BOND)=3.544 E(ANGL)=18.128 | | E(IMPR)=3.397 E(VDW )=18.660 E(CDIH)=10.644 E(NOE )=59.496 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =113.672 grad(E)=0.428 E(BOND)=3.521 E(ANGL)=18.192 | | E(IMPR)=3.369 E(VDW )=18.572 E(CDIH)=10.424 E(NOE )=59.594 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =113.468 grad(E)=0.429 E(BOND)=3.542 E(ANGL)=18.277 | | E(IMPR)=3.413 E(VDW )=18.447 E(CDIH)=10.671 E(NOE )=59.117 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =113.307 grad(E)=0.362 E(BOND)=3.566 E(ANGL)=18.191 | | E(IMPR)=3.546 E(VDW )=18.357 E(CDIH)=10.959 E(NOE )=58.686 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =113.133 grad(E)=0.428 E(BOND)=3.731 E(ANGL)=18.471 | | E(IMPR)=3.472 E(VDW )=18.078 E(CDIH)=10.948 E(NOE )=58.432 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =112.924 grad(E)=0.478 E(BOND)=3.647 E(ANGL)=18.306 | | E(IMPR)=3.455 E(VDW )=18.067 E(CDIH)=10.828 E(NOE )=58.620 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.622 grad(E)=0.724 E(BOND)=3.893 E(ANGL)=18.297 | | E(IMPR)=3.507 E(VDW )=17.630 E(CDIH)=10.711 E(NOE )=58.584 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.295 grad(E)=0.567 E(BOND)=3.804 E(ANGL)=18.314 | | E(IMPR)=3.532 E(VDW )=17.620 E(CDIH)=10.645 E(NOE )=58.382 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.028 grad(E)=0.496 E(BOND)=3.721 E(ANGL)=18.250 | | E(IMPR)=3.455 E(VDW )=17.298 E(CDIH)=11.021 E(NOE )=58.282 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =111.800 grad(E)=0.415 E(BOND)=3.721 E(ANGL)=18.184 | | E(IMPR)=3.552 E(VDW )=17.228 E(CDIH)=11.282 E(NOE )=57.834 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =111.654 grad(E)=0.247 E(BOND)=3.771 E(ANGL)=18.170 | | E(IMPR)=3.528 E(VDW )=17.077 E(CDIH)=11.232 E(NOE )=57.876 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.550 grad(E)=0.404 E(BOND)=3.820 E(ANGL)=18.187 | | E(IMPR)=3.541 E(VDW )=16.939 E(CDIH)=11.109 E(NOE )=57.954 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.373 grad(E)=0.406 E(BOND)=3.807 E(ANGL)=18.206 | | E(IMPR)=3.505 E(VDW )=17.040 E(CDIH)=11.083 E(NOE )=57.732 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =111.210 grad(E)=0.411 E(BOND)=3.818 E(ANGL)=18.158 | | E(IMPR)=3.477 E(VDW )=17.145 E(CDIH)=11.050 E(NOE )=57.562 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.053 grad(E)=0.330 E(BOND)=3.703 E(ANGL)=17.974 | | E(IMPR)=3.441 E(VDW )=17.074 E(CDIH)=11.053 E(NOE )=57.808 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =110.952 grad(E)=0.310 E(BOND)=3.732 E(ANGL)=18.073 | | E(IMPR)=3.513 E(VDW )=17.000 E(CDIH)=11.205 E(NOE )=57.430 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.864 grad(E)=0.352 E(BOND)=3.740 E(ANGL)=18.105 | | E(IMPR)=3.490 E(VDW )=16.863 E(CDIH)=11.265 E(NOE )=57.401 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.748 grad(E)=0.440 E(BOND)=3.739 E(ANGL)=18.153 | | E(IMPR)=3.446 E(VDW )=16.759 E(CDIH)=11.136 E(NOE )=57.514 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =110.620 grad(E)=0.356 E(BOND)=3.786 E(ANGL)=18.223 | | E(IMPR)=3.470 E(VDW )=16.693 E(CDIH)=11.128 E(NOE )=57.320 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.503 grad(E)=0.325 E(BOND)=3.704 E(ANGL)=18.190 | | E(IMPR)=3.483 E(VDW )=16.655 E(CDIH)=11.001 E(NOE )=57.470 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =110.427 grad(E)=0.219 E(BOND)=3.590 E(ANGL)=18.175 | | E(IMPR)=3.455 E(VDW )=16.686 E(CDIH)=10.895 E(NOE )=57.627 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =110.354 grad(E)=0.298 E(BOND)=3.588 E(ANGL)=18.117 | | E(IMPR)=3.449 E(VDW )=16.623 E(CDIH)=11.049 E(NOE )=57.528 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.286 grad(E)=0.298 E(BOND)=3.596 E(ANGL)=18.170 | | E(IMPR)=3.454 E(VDW )=16.624 E(CDIH)=11.082 E(NOE )=57.360 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.202 grad(E)=0.325 E(BOND)=3.659 E(ANGL)=18.174 | | E(IMPR)=3.412 E(VDW )=16.588 E(CDIH)=10.954 E(NOE )=57.416 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.105 grad(E)=0.423 E(BOND)=3.626 E(ANGL)=18.135 | | E(IMPR)=3.466 E(VDW )=16.561 E(CDIH)=11.003 E(NOE )=57.314 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.986 grad(E)=0.394 E(BOND)=3.630 E(ANGL)=18.207 | | E(IMPR)=3.416 E(VDW )=16.549 E(CDIH)=11.089 E(NOE )=57.094 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =109.863 grad(E)=0.346 E(BOND)=3.710 E(ANGL)=18.238 | | E(IMPR)=3.385 E(VDW )=16.577 E(CDIH)=10.902 E(NOE )=57.051 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =109.724 grad(E)=0.352 E(BOND)=3.681 E(ANGL)=18.207 | | E(IMPR)=3.386 E(VDW )=16.407 E(CDIH)=10.853 E(NOE )=57.189 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.626 grad(E)=0.303 E(BOND)=3.654 E(ANGL)=18.170 | | E(IMPR)=3.421 E(VDW )=16.374 E(CDIH)=10.887 E(NOE )=57.120 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.082 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.082 E(NOE)= 41.601 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.835850E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.654 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.411 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.930 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.832 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.729 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.72871 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.366505E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.490 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.490431 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.396 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.396349 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_63.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_63.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 64.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.140675768E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.19444 -0.36145 0.06561 ang. mom. [amu A/ps] : -7836.27757 13676.79053-121192.98160 kin. ener. [Kcal/mol] : 5.55343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1544.854 E(kin)=765.326 temperature=954.472 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1990.315 E(kin)=820.126 temperature=1022.815 | | Etotal =1170.189 grad(E)=58.586 E(BOND)=229.425 E(ANGL)=408.072 | | E(IMPR)=61.214 E(VDW )=12.262 E(CDIH)=159.515 E(NOE )=299.702 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1794.349 E(kin)=789.113 temperature=984.138 | | Etotal =1005.237 grad(E)=55.124 E(BOND)=196.838 E(ANGL)=380.734 | | E(IMPR)=89.049 E(VDW )=13.379 E(CDIH)=131.177 E(NOE )=194.061 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1774.514 E(kin)=805.614 temperature=1004.717 | | Etotal =968.900 grad(E)=53.303 E(BOND)=179.110 E(ANGL)=411.560 | | E(IMPR)=69.001 E(VDW )=16.783 E(CDIH)=123.860 E(NOE )=168.587 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1710.119 E(kin)=789.008 temperature=984.008 | | Etotal =921.111 grad(E)=56.426 E(BOND)=198.664 E(ANGL)=361.790 | | E(IMPR)=77.801 E(VDW )=18.456 E(CDIH)=101.098 E(NOE )=163.303 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1713.388 E(kin)=747.075 temperature=931.711 | | Etotal =966.313 grad(E)=54.022 E(BOND)=211.781 E(ANGL)=376.960 | | E(IMPR)=106.525 E(VDW )=18.692 E(CDIH)=92.489 E(NOE )=159.865 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1737.158 E(kin)=802.867 temperature=1001.292 | | Etotal =934.290 grad(E)=51.362 E(BOND)=195.114 E(ANGL)=374.894 | | E(IMPR)=113.291 E(VDW )=22.995 E(CDIH)=89.442 E(NOE )=138.555 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1692.293 E(kin)=805.608 temperature=1004.710 | | Etotal =886.685 grad(E)=52.207 E(BOND)=180.097 E(ANGL)=389.807 | | E(IMPR)=74.418 E(VDW )=20.761 E(CDIH)=86.050 E(NOE )=135.553 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1700.278 E(kin)=765.964 temperature=955.268 | | Etotal =934.314 grad(E)=52.162 E(BOND)=183.941 E(ANGL)=386.054 | | E(IMPR)=87.079 E(VDW )=21.117 E(CDIH)=106.895 E(NOE )=149.229 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1781.740 E(kin)=801.636 temperature=999.756 | | Etotal =980.104 grad(E)=53.736 E(BOND)=223.018 E(ANGL)=394.919 | | E(IMPR)=69.603 E(VDW )=20.169 E(CDIH)=110.545 E(NOE )=161.850 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1783.482 E(kin)=790.745 temperature=986.174 | | Etotal =992.737 grad(E)=54.888 E(BOND)=188.307 E(ANGL)=408.238 | | E(IMPR)=100.431 E(VDW )=17.746 E(CDIH)=114.718 E(NOE )=163.297 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1823.659 E(kin)=798.712 temperature=996.110 | | Etotal =1024.946 grad(E)=55.271 E(BOND)=215.346 E(ANGL)=430.370 | | E(IMPR)=101.631 E(VDW )=16.688 E(CDIH)=107.161 E(NOE )=153.749 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1732.960 E(kin)=824.848 temperature=1028.705 | | Etotal =908.111 grad(E)=53.252 E(BOND)=189.215 E(ANGL)=418.987 | | E(IMPR)=76.245 E(VDW )=15.604 E(CDIH)=96.442 E(NOE )=111.618 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1648.517 E(kin)=833.656 temperature=1039.689 | | Etotal =814.861 grad(E)=52.172 E(BOND)=182.620 E(ANGL)=373.249 | | E(IMPR)=54.369 E(VDW )=16.921 E(CDIH)=122.395 E(NOE )=65.306 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1618.472 E(kin)=844.447 temperature=1053.147 | | Etotal =774.026 grad(E)=51.645 E(BOND)=188.532 E(ANGL)=365.537 | | E(IMPR)=78.372 E(VDW )=15.322 E(CDIH)=79.621 E(NOE )=46.642 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1529.596 E(kin)=808.707 temperature=1008.575 | | Etotal =720.889 grad(E)=49.117 E(BOND)=170.635 E(ANGL)=339.654 | | E(IMPR)=82.771 E(VDW )=17.481 E(CDIH)=47.237 E(NOE )=63.110 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1580.868 E(kin)=770.752 temperature=961.240 | | Etotal =810.115 grad(E)=54.855 E(BOND)=193.928 E(ANGL)=403.471 | | E(IMPR)=100.444 E(VDW )=19.001 E(CDIH)=64.962 E(NOE )=28.309 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1564.868 E(kin)=793.240 temperature=989.285 | | Etotal =771.629 grad(E)=53.662 E(BOND)=183.830 E(ANGL)=388.040 | | E(IMPR)=94.804 E(VDW )=24.550 E(CDIH)=36.512 E(NOE )=43.893 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1618.223 E(kin)=788.981 temperature=983.974 | | Etotal =829.242 grad(E)=52.998 E(BOND)=202.603 E(ANGL)=392.195 | | E(IMPR)=93.272 E(VDW )=26.044 E(CDIH)=34.776 E(NOE )=80.352 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1595.154 E(kin)=815.964 temperature=1017.625 | | Etotal =779.190 grad(E)=53.402 E(BOND)=209.481 E(ANGL)=372.134 | | E(IMPR)=81.928 E(VDW )=30.567 E(CDIH)=31.737 E(NOE )=53.343 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1633.537 E(kin)=779.247 temperature=971.834 | | Etotal =854.289 grad(E)=55.828 E(BOND)=218.695 E(ANGL)=426.422 | | E(IMPR)=94.838 E(VDW )=33.169 E(CDIH)=56.086 E(NOE )=25.078 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1538.780 E(kin)=839.988 temperature=1047.587 | | Etotal =698.792 grad(E)=51.923 E(BOND)=196.104 E(ANGL)=330.918 | | E(IMPR)=77.720 E(VDW )=35.231 E(CDIH)=33.226 E(NOE )=25.592 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1582.328 E(kin)=765.314 temperature=954.457 | | Etotal =817.014 grad(E)=53.509 E(BOND)=211.713 E(ANGL)=408.918 | | E(IMPR)=115.814 E(VDW )=28.046 E(CDIH)=28.368 E(NOE )=24.156 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1569.284 E(kin)=797.504 temperature=994.603 | | Etotal =771.780 grad(E)=53.271 E(BOND)=203.394 E(ANGL)=365.290 | | E(IMPR)=130.526 E(VDW )=19.581 E(CDIH)=30.716 E(NOE )=22.274 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1563.882 E(kin)=800.953 temperature=998.904 | | Etotal =762.930 grad(E)=54.302 E(BOND)=222.177 E(ANGL)=374.512 | | E(IMPR)=110.322 E(VDW )=16.436 E(CDIH)=24.257 E(NOE )=15.227 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1518.665 E(kin)=847.275 temperature=1056.675 | | Etotal =671.390 grad(E)=52.909 E(BOND)=188.815 E(ANGL)=330.316 | | E(IMPR)=86.118 E(VDW )=13.606 E(CDIH)=36.924 E(NOE )=15.611 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1523.417 E(kin)=800.731 temperature=998.627 | | Etotal =722.686 grad(E)=53.022 E(BOND)=193.474 E(ANGL)=389.581 | | E(IMPR)=67.935 E(VDW )=16.196 E(CDIH)=42.496 E(NOE )=13.004 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1572.933 E(kin)=766.448 temperature=955.871 | | Etotal =806.485 grad(E)=54.955 E(BOND)=228.555 E(ANGL)=396.349 | | E(IMPR)=81.219 E(VDW )=17.275 E(CDIH)=48.862 E(NOE )=34.226 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1580.602 E(kin)=800.399 temperature=998.213 | | Etotal =780.203 grad(E)=54.530 E(BOND)=182.761 E(ANGL)=393.822 | | E(IMPR)=94.038 E(VDW )=22.457 E(CDIH)=46.463 E(NOE )=40.662 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1585.652 E(kin)=779.218 temperature=971.798 | | Etotal =806.433 grad(E)=55.039 E(BOND)=203.481 E(ANGL)=414.658 | | E(IMPR)=104.363 E(VDW )=22.028 E(CDIH)=31.807 E(NOE )=30.096 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1568.367 E(kin)=785.643 temperature=979.810 | | Etotal =782.725 grad(E)=57.472 E(BOND)=238.187 E(ANGL)=391.900 | | E(IMPR)=88.365 E(VDW )=20.529 E(CDIH)=23.059 E(NOE )=20.685 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1549.143 E(kin)=756.583 temperature=943.569 | | Etotal =792.560 grad(E)=55.760 E(BOND)=232.181 E(ANGL)=377.730 | | E(IMPR)=98.909 E(VDW )=19.853 E(CDIH)=35.094 E(NOE )=28.793 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1591.771 E(kin)=809.833 temperature=1009.979 | | Etotal =781.938 grad(E)=57.238 E(BOND)=221.276 E(ANGL)=385.797 | | E(IMPR)=80.575 E(VDW )=23.232 E(CDIH)=41.510 E(NOE )=29.548 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1585.712 E(kin)=749.266 temperature=934.443 | | Etotal =836.445 grad(E)=55.798 E(BOND)=216.057 E(ANGL)=405.621 | | E(IMPR)=109.916 E(VDW )=26.600 E(CDIH)=35.231 E(NOE )=43.020 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1540.109 E(kin)=792.300 temperature=988.113 | | Etotal =747.808 grad(E)=57.401 E(BOND)=215.101 E(ANGL)=374.002 | | E(IMPR)=87.237 E(VDW )=24.782 E(CDIH)=31.694 E(NOE )=14.992 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1525.549 E(kin)=793.831 temperature=990.022 | | Etotal =731.718 grad(E)=54.766 E(BOND)=215.950 E(ANGL)=346.166 | | E(IMPR)=107.409 E(VDW )=25.582 E(CDIH)=22.753 E(NOE )=13.858 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1576.131 E(kin)=812.907 temperature=1013.813 | | Etotal =763.224 grad(E)=55.158 E(BOND)=209.731 E(ANGL)=361.884 | | E(IMPR)=107.944 E(VDW )=29.332 E(CDIH)=34.692 E(NOE )=19.642 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1577.619 E(kin)=793.056 temperature=989.056 | | Etotal =784.564 grad(E)=55.574 E(BOND)=195.650 E(ANGL)=431.297 | | E(IMPR)=85.241 E(VDW )=31.393 E(CDIH)=30.944 E(NOE )=10.039 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1600.987 E(kin)=826.822 temperature=1031.167 | | Etotal =774.165 grad(E)=57.521 E(BOND)=228.291 E(ANGL)=374.066 | | E(IMPR)=88.853 E(VDW )=32.705 E(CDIH)=25.647 E(NOE )=24.603 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1603.450 E(kin)=843.219 temperature=1051.617 | | Etotal =760.230 grad(E)=56.375 E(BOND)=218.963 E(ANGL)=377.097 | | E(IMPR)=74.525 E(VDW )=35.425 E(CDIH)=31.539 E(NOE )=22.682 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1567.998 E(kin)=814.686 temperature=1016.031 | | Etotal =753.312 grad(E)=55.400 E(BOND)=214.784 E(ANGL)=370.225 | | E(IMPR)=80.861 E(VDW )=33.900 E(CDIH)=29.657 E(NOE )=23.885 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1551.509 E(kin)=794.568 temperature=990.942 | | Etotal =756.941 grad(E)=56.169 E(BOND)=214.318 E(ANGL)=372.204 | | E(IMPR)=88.115 E(VDW )=31.668 E(CDIH)=22.768 E(NOE )=27.869 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1568.948 E(kin)=801.922 temperature=1000.113 | | Etotal =767.026 grad(E)=57.983 E(BOND)=233.861 E(ANGL)=374.142 | | E(IMPR)=75.610 E(VDW )=31.314 E(CDIH)=23.250 E(NOE )=28.849 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1576.736 E(kin)=793.557 temperature=989.680 | | Etotal =783.180 grad(E)=56.570 E(BOND)=205.757 E(ANGL)=410.075 | | E(IMPR)=85.829 E(VDW )=28.996 E(CDIH)=27.794 E(NOE )=24.729 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1545.521 E(kin)=820.175 temperature=1022.877 | | Etotal =725.346 grad(E)=57.767 E(BOND)=231.463 E(ANGL)=314.656 | | E(IMPR)=82.988 E(VDW )=27.287 E(CDIH)=50.555 E(NOE )=18.397 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1561.732 E(kin)=779.459 temperature=972.098 | | Etotal =782.274 grad(E)=57.774 E(BOND)=226.957 E(ANGL)=380.368 | | E(IMPR)=90.535 E(VDW )=25.389 E(CDIH)=43.217 E(NOE )=15.808 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1560.191 E(kin)=847.822 temperature=1057.357 | | Etotal =712.369 grad(E)=55.979 E(BOND)=209.476 E(ANGL)=339.222 | | E(IMPR)=64.695 E(VDW )=23.652 E(CDIH)=42.482 E(NOE )=32.842 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1566.685 E(kin)=751.511 temperature=937.243 | | Etotal =815.174 grad(E)=59.848 E(BOND)=237.127 E(ANGL)=398.000 | | E(IMPR)=84.661 E(VDW )=21.079 E(CDIH)=55.180 E(NOE )=19.127 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1586.537 E(kin)=840.897 temperature=1048.721 | | Etotal =745.640 grad(E)=57.091 E(BOND)=213.575 E(ANGL)=340.499 | | E(IMPR)=78.171 E(VDW )=21.243 E(CDIH)=50.852 E(NOE )=41.300 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1565.923 E(kin)=778.784 temperature=971.256 | | Etotal =787.140 grad(E)=56.798 E(BOND)=219.201 E(ANGL)=377.588 | | E(IMPR)=98.384 E(VDW )=22.994 E(CDIH)=46.308 E(NOE )=22.665 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1597.965 E(kin)=827.797 temperature=1032.383 | | Etotal =770.167 grad(E)=57.735 E(BOND)=212.168 E(ANGL)=398.170 | | E(IMPR)=71.265 E(VDW )=23.239 E(CDIH)=41.919 E(NOE )=23.404 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1579.849 E(kin)=820.883 temperature=1023.760 | | Etotal =758.966 grad(E)=56.283 E(BOND)=233.932 E(ANGL)=340.302 | | E(IMPR)=81.881 E(VDW )=21.746 E(CDIH)=52.622 E(NOE )=28.482 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1573.823 E(kin)=782.371 temperature=975.730 | | Etotal =791.452 grad(E)=61.022 E(BOND)=243.411 E(ANGL)=344.669 | | E(IMPR)=93.946 E(VDW )=21.569 E(CDIH)=63.265 E(NOE )=24.592 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1554.713 E(kin)=780.982 temperature=973.997 | | Etotal =773.731 grad(E)=58.306 E(BOND)=214.028 E(ANGL)=392.469 | | E(IMPR)=78.552 E(VDW )=22.926 E(CDIH)=47.243 E(NOE )=18.513 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1577.892 E(kin)=787.619 temperature=982.275 | | Etotal =790.274 grad(E)=58.175 E(BOND)=235.327 E(ANGL)=385.966 | | E(IMPR)=90.802 E(VDW )=23.950 E(CDIH)=38.442 E(NOE )=15.786 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1572.442 E(kin)=774.836 temperature=966.332 | | Etotal =797.606 grad(E)=59.706 E(BOND)=234.383 E(ANGL)=386.059 | | E(IMPR)=87.582 E(VDW )=24.661 E(CDIH)=43.692 E(NOE )=21.230 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1557.769 E(kin)=811.639 temperature=1012.232 | | Etotal =746.130 grad(E)=59.670 E(BOND)=240.546 E(ANGL)=334.166 | | E(IMPR)=80.926 E(VDW )=24.079 E(CDIH)=49.426 E(NOE )=16.985 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1583.304 E(kin)=799.676 temperature=997.311 | | Etotal =783.628 grad(E)=57.521 E(BOND)=235.414 E(ANGL)=336.120 | | E(IMPR)=87.407 E(VDW )=25.163 E(CDIH)=66.526 E(NOE )=32.998 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1569.395 E(kin)=778.020 temperature=970.303 | | Etotal =791.375 grad(E)=59.728 E(BOND)=225.655 E(ANGL)=388.927 | | E(IMPR)=93.211 E(VDW )=27.765 E(CDIH)=36.947 E(NOE )=18.869 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1530.540 E(kin)=805.392 temperature=1004.440 | | Etotal =725.148 grad(E)=56.759 E(BOND)=211.176 E(ANGL)=364.475 | | E(IMPR)=75.409 E(VDW )=23.586 E(CDIH)=36.638 E(NOE )=13.864 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1499.168 E(kin)=787.399 temperature=982.000 | | Etotal =711.769 grad(E)=58.910 E(BOND)=219.956 E(ANGL)=336.798 | | E(IMPR)=88.523 E(VDW )=21.005 E(CDIH)=29.517 E(NOE )=15.970 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1536.730 E(kin)=809.119 temperature=1009.088 | | Etotal =727.612 grad(E)=56.121 E(BOND)=213.553 E(ANGL)=357.690 | | E(IMPR)=76.093 E(VDW )=19.003 E(CDIH)=35.083 E(NOE )=26.190 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1557.197 E(kin)=817.753 temperature=1019.857 | | Etotal =739.444 grad(E)=56.317 E(BOND)=201.465 E(ANGL)=388.026 | | E(IMPR)=75.896 E(VDW )=18.968 E(CDIH)=33.337 E(NOE )=21.752 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1546.919 E(kin)=795.375 temperature=991.948 | | Etotal =751.543 grad(E)=60.290 E(BOND)=226.579 E(ANGL)=359.080 | | E(IMPR)=96.854 E(VDW )=17.888 E(CDIH)=28.601 E(NOE )=22.541 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1596.621 E(kin)=753.858 temperature=940.170 | | Etotal =842.763 grad(E)=62.353 E(BOND)=240.221 E(ANGL)=402.981 | | E(IMPR)=102.859 E(VDW )=18.829 E(CDIH)=45.359 E(NOE )=32.514 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1589.918 E(kin)=767.664 temperature=957.388 | | Etotal =822.254 grad(E)=60.465 E(BOND)=259.479 E(ANGL)=393.825 | | E(IMPR)=90.151 E(VDW )=20.751 E(CDIH)=34.143 E(NOE )=23.906 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1576.619 E(kin)=824.074 temperature=1027.739 | | Etotal =752.545 grad(E)=58.962 E(BOND)=236.355 E(ANGL)=350.624 | | E(IMPR)=75.799 E(VDW )=20.907 E(CDIH)=45.806 E(NOE )=23.054 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1547.835 E(kin)=772.601 temperature=963.545 | | Etotal =775.235 grad(E)=58.765 E(BOND)=244.608 E(ANGL)=371.634 | | E(IMPR)=72.006 E(VDW )=22.963 E(CDIH)=43.454 E(NOE )=20.571 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1587.413 E(kin)=760.377 temperature=948.301 | | Etotal =827.036 grad(E)=64.108 E(BOND)=264.191 E(ANGL)=398.830 | | E(IMPR)=73.340 E(VDW )=22.382 E(CDIH)=44.723 E(NOE )=23.569 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1617.537 E(kin)=854.510 temperature=1065.698 | | Etotal =763.027 grad(E)=54.704 E(BOND)=204.692 E(ANGL)=382.313 | | E(IMPR)=94.328 E(VDW )=26.262 E(CDIH)=36.228 E(NOE )=19.204 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1611.811 E(kin)=830.310 temperature=1035.516 | | Etotal =781.501 grad(E)=60.883 E(BOND)=230.874 E(ANGL)=380.654 | | E(IMPR)=76.113 E(VDW )=28.131 E(CDIH)=34.124 E(NOE )=31.605 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1600.199 E(kin)=825.315 temperature=1029.287 | | Etotal =774.884 grad(E)=60.126 E(BOND)=239.942 E(ANGL)=364.661 | | E(IMPR)=82.457 E(VDW )=28.618 E(CDIH)=33.955 E(NOE )=25.249 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1560.470 E(kin)=835.373 temperature=1041.831 | | Etotal =725.097 grad(E)=57.211 E(BOND)=189.182 E(ANGL)=395.485 | | E(IMPR)=73.700 E(VDW )=24.518 E(CDIH)=28.438 E(NOE )=13.774 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1527.868 E(kin)=775.298 temperature=966.909 | | Etotal =752.570 grad(E)=59.329 E(BOND)=223.450 E(ANGL)=377.527 | | E(IMPR)=74.437 E(VDW )=22.202 E(CDIH)=30.318 E(NOE )=24.635 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1550.745 E(kin)=776.654 temperature=968.600 | | Etotal =774.091 grad(E)=61.324 E(BOND)=237.009 E(ANGL)=416.441 | | E(IMPR)=63.776 E(VDW )=18.954 E(CDIH)=26.343 E(NOE )=11.568 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1579.885 E(kin)=833.308 temperature=1039.255 | | Etotal =746.578 grad(E)=57.913 E(BOND)=234.200 E(ANGL)=345.854 | | E(IMPR)=76.832 E(VDW )=16.952 E(CDIH)=50.738 E(NOE )=22.000 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1579.302 E(kin)=783.273 temperature=976.855 | | Etotal =796.029 grad(E)=61.717 E(BOND)=241.485 E(ANGL)=400.917 | | E(IMPR)=76.750 E(VDW )=14.492 E(CDIH)=41.839 E(NOE )=20.546 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1576.730 E(kin)=806.985 temperature=1006.428 | | Etotal =769.744 grad(E)=62.282 E(BOND)=256.893 E(ANGL)=362.297 | | E(IMPR)=78.649 E(VDW )=14.062 E(CDIH)=30.411 E(NOE )=27.433 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1593.836 E(kin)=807.981 temperature=1007.669 | | Etotal =785.855 grad(E)=60.274 E(BOND)=211.573 E(ANGL)=402.845 | | E(IMPR)=105.694 E(VDW )=13.494 E(CDIH)=26.281 E(NOE )=25.968 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1595.388 E(kin)=784.366 temperature=978.217 | | Etotal =811.023 grad(E)=62.648 E(BOND)=233.098 E(ANGL)=419.539 | | E(IMPR)=80.743 E(VDW )=14.013 E(CDIH)=25.281 E(NOE )=38.349 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1575.900 E(kin)=800.520 temperature=998.365 | | Etotal =775.379 grad(E)=61.704 E(BOND)=251.154 E(ANGL)=376.192 | | E(IMPR)=86.894 E(VDW )=16.294 E(CDIH)=19.331 E(NOE )=25.514 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1567.547 E(kin)=783.870 temperature=977.599 | | Etotal =783.677 grad(E)=63.177 E(BOND)=240.643 E(ANGL)=383.873 | | E(IMPR)=78.143 E(VDW )=18.463 E(CDIH)=25.702 E(NOE )=36.852 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1566.403 E(kin)=803.677 temperature=1002.301 | | Etotal =762.727 grad(E)=59.549 E(BOND)=228.414 E(ANGL)=397.595 | | E(IMPR)=80.271 E(VDW )=21.147 E(CDIH)=18.783 E(NOE )=16.517 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1551.751 E(kin)=795.095 temperature=991.598 | | Etotal =756.657 grad(E)=62.026 E(BOND)=227.495 E(ANGL)=375.671 | | E(IMPR)=82.132 E(VDW )=23.763 E(CDIH)=25.769 E(NOE )=21.827 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1618.010 E(kin)=781.321 temperature=974.421 | | Etotal =836.689 grad(E)=65.526 E(BOND)=300.501 E(ANGL)=372.058 | | E(IMPR)=88.159 E(VDW )=25.941 E(CDIH)=28.763 E(NOE )=21.268 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1590.125 E(kin)=787.711 temperature=982.390 | | Etotal =802.414 grad(E)=65.950 E(BOND)=292.930 E(ANGL)=349.323 | | E(IMPR)=84.186 E(VDW )=25.008 E(CDIH)=34.929 E(NOE )=16.038 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1572.379 E(kin)=827.566 temperature=1032.095 | | Etotal =744.813 grad(E)=58.919 E(BOND)=197.841 E(ANGL)=388.980 | | E(IMPR)=73.610 E(VDW )=22.282 E(CDIH)=43.839 E(NOE )=18.260 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1581.277 E(kin)=815.663 temperature=1017.250 | | Etotal =765.613 grad(E)=60.519 E(BOND)=235.239 E(ANGL)=347.274 | | E(IMPR)=94.319 E(VDW )=21.254 E(CDIH)=43.859 E(NOE )=23.668 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1582.271 E(kin)=793.619 temperature=989.758 | | Etotal =788.652 grad(E)=62.698 E(BOND)=240.402 E(ANGL)=406.008 | | E(IMPR)=71.768 E(VDW )=20.193 E(CDIH)=41.286 E(NOE )=8.994 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1562.058 E(kin)=781.359 temperature=974.467 | | Etotal =780.699 grad(E)=62.301 E(BOND)=270.366 E(ANGL)=365.962 | | E(IMPR)=65.811 E(VDW )=20.464 E(CDIH)=42.397 E(NOE )=15.700 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1613.842 E(kin)=794.544 temperature=990.911 | | Etotal =819.298 grad(E)=64.346 E(BOND)=263.014 E(ANGL)=384.663 | | E(IMPR)=82.713 E(VDW )=21.469 E(CDIH)=39.378 E(NOE )=28.061 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1610.409 E(kin)=759.226 temperature=946.865 | | Etotal =851.183 grad(E)=64.042 E(BOND)=291.361 E(ANGL)=400.198 | | E(IMPR)=75.250 E(VDW )=20.226 E(CDIH)=35.764 E(NOE )=28.384 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1637.430 E(kin)=814.559 temperature=1015.873 | | Etotal =822.871 grad(E)=62.625 E(BOND)=267.676 E(ANGL)=388.625 | | E(IMPR)=70.682 E(VDW )=21.333 E(CDIH)=45.304 E(NOE )=29.251 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1612.153 E(kin)=860.903 temperature=1073.670 | | Etotal =751.250 grad(E)=61.209 E(BOND)=235.047 E(ANGL)=342.913 | | E(IMPR)=79.851 E(VDW )=21.545 E(CDIH)=40.618 E(NOE )=31.276 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1613.551 E(kin)=794.381 temperature=990.708 | | Etotal =819.170 grad(E)=63.187 E(BOND)=252.525 E(ANGL)=408.910 | | E(IMPR)=70.030 E(VDW )=22.651 E(CDIH)=37.884 E(NOE )=27.170 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1622.823 E(kin)=802.434 temperature=1000.752 | | Etotal =820.389 grad(E)=61.950 E(BOND)=237.754 E(ANGL)=408.119 | | E(IMPR)=95.974 E(VDW )=21.294 E(CDIH)=31.249 E(NOE )=25.997 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1580.280 E(kin)=753.161 temperature=939.300 | | Etotal =827.120 grad(E)=64.292 E(BOND)=257.304 E(ANGL)=410.712 | | E(IMPR)=82.332 E(VDW )=19.490 E(CDIH)=33.188 E(NOE )=24.094 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1607.475 E(kin)=803.149 temperature=1001.643 | | Etotal =804.326 grad(E)=62.273 E(BOND)=261.879 E(ANGL)=369.199 | | E(IMPR)=78.889 E(VDW )=22.616 E(CDIH)=33.999 E(NOE )=37.744 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1629.530 E(kin)=764.248 temperature=953.128 | | Etotal =865.282 grad(E)=66.333 E(BOND)=285.036 E(ANGL)=436.218 | | E(IMPR)=80.823 E(VDW )=24.916 E(CDIH)=18.963 E(NOE )=19.326 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1597.316 E(kin)=803.883 temperature=1002.558 | | Etotal =793.433 grad(E)=63.419 E(BOND)=243.479 E(ANGL)=416.498 | | E(IMPR)=77.183 E(VDW )=28.080 E(CDIH)=20.443 E(NOE )=7.750 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1611.912 E(kin)=779.117 temperature=971.671 | | Etotal =832.796 grad(E)=64.351 E(BOND)=248.237 E(ANGL)=423.284 | | E(IMPR)=94.166 E(VDW )=28.593 E(CDIH)=17.262 E(NOE )=21.254 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1615.772 E(kin)=803.974 temperature=1002.672 | | Etotal =811.798 grad(E)=61.746 E(BOND)=260.690 E(ANGL)=389.290 | | E(IMPR)=94.053 E(VDW )=28.646 E(CDIH)=20.997 E(NOE )=18.120 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1604.377 E(kin)=790.865 temperature=986.323 | | Etotal =813.512 grad(E)=63.331 E(BOND)=261.233 E(ANGL)=405.652 | | E(IMPR)=79.039 E(VDW )=28.600 E(CDIH)=21.927 E(NOE )=17.061 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1627.809 E(kin)=833.421 temperature=1039.397 | | Etotal =794.388 grad(E)=62.760 E(BOND)=273.417 E(ANGL)=367.097 | | E(IMPR)=79.128 E(VDW )=26.217 E(CDIH)=23.453 E(NOE )=25.076 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1585.008 E(kin)=810.106 temperature=1010.319 | | Etotal =774.902 grad(E)=62.895 E(BOND)=255.327 E(ANGL)=387.742 | | E(IMPR)=63.505 E(VDW )=23.814 E(CDIH)=24.947 E(NOE )=19.567 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1583.257 E(kin)=809.435 temperature=1009.483 | | Etotal =773.822 grad(E)=64.738 E(BOND)=286.978 E(ANGL)=346.671 | | E(IMPR)=67.899 E(VDW )=22.155 E(CDIH)=20.101 E(NOE )=30.018 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1609.866 E(kin)=771.647 temperature=962.355 | | Etotal =838.219 grad(E)=66.001 E(BOND)=268.633 E(ANGL)=415.891 | | E(IMPR)=97.038 E(VDW )=20.178 E(CDIH)=19.543 E(NOE )=16.936 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1621.558 E(kin)=824.477 temperature=1028.242 | | Etotal =797.082 grad(E)=66.928 E(BOND)=282.208 E(ANGL)=359.219 | | E(IMPR)=70.618 E(VDW )=18.562 E(CDIH)=17.945 E(NOE )=48.530 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1592.955 E(kin)=822.095 temperature=1025.271 | | Etotal =770.860 grad(E)=62.314 E(BOND)=238.932 E(ANGL)=390.689 | | E(IMPR)=78.332 E(VDW )=18.970 E(CDIH)=14.307 E(NOE )=29.630 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1601.543 E(kin)=810.220 temperature=1010.461 | | Etotal =791.323 grad(E)=64.685 E(BOND)=259.188 E(ANGL)=404.223 | | E(IMPR)=65.901 E(VDW )=20.984 E(CDIH)=20.124 E(NOE )=20.902 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1619.209 E(kin)=788.681 temperature=983.599 | | Etotal =830.528 grad(E)=66.263 E(BOND)=265.485 E(ANGL)=403.967 | | E(IMPR)=83.083 E(VDW )=22.157 E(CDIH)=20.017 E(NOE )=35.819 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1612.695 E(kin)=837.044 temperature=1043.915 | | Etotal =775.651 grad(E)=63.052 E(BOND)=260.387 E(ANGL)=378.456 | | E(IMPR)=72.524 E(VDW )=23.887 E(CDIH)=15.414 E(NOE )=24.981 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1612.498 E(kin)=799.713 temperature=997.357 | | Etotal =812.785 grad(E)=64.563 E(BOND)=271.670 E(ANGL)=397.094 | | E(IMPR)=73.735 E(VDW )=18.248 E(CDIH)=24.160 E(NOE )=27.879 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1589.276 E(kin)=783.334 temperature=976.930 | | Etotal =805.942 grad(E)=66.142 E(BOND)=242.065 E(ANGL)=405.528 | | E(IMPR)=77.937 E(VDW )=17.609 E(CDIH)=30.515 E(NOE )=32.289 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1618.392 E(kin)=800.516 temperature=998.360 | | Etotal =817.876 grad(E)=66.566 E(BOND)=286.890 E(ANGL)=379.536 | | E(IMPR)=83.269 E(VDW )=15.824 E(CDIH)=26.007 E(NOE )=26.349 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1660.498 E(kin)=766.910 temperature=956.448 | | Etotal =893.587 grad(E)=69.099 E(BOND)=297.849 E(ANGL)=450.381 | | E(IMPR)=71.951 E(VDW )=15.533 E(CDIH)=24.389 E(NOE )=33.484 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1613.217 E(kin)=798.790 temperature=996.207 | | Etotal =814.427 grad(E)=67.511 E(BOND)=268.119 E(ANGL)=411.613 | | E(IMPR)=74.020 E(VDW )=14.666 E(CDIH)=27.639 E(NOE )=18.370 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1615.866 E(kin)=845.226 temperature=1054.119 | | Etotal =770.641 grad(E)=64.783 E(BOND)=246.957 E(ANGL)=397.567 | | E(IMPR)=64.406 E(VDW )=16.015 E(CDIH)=36.952 E(NOE )=8.743 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1611.909 E(kin)=790.173 temperature=985.460 | | Etotal =821.736 grad(E)=66.435 E(BOND)=274.332 E(ANGL)=415.473 | | E(IMPR)=62.631 E(VDW )=16.756 E(CDIH)=36.583 E(NOE )=15.961 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1604.680 E(kin)=824.365 temperature=1028.102 | | Etotal =780.315 grad(E)=62.863 E(BOND)=254.264 E(ANGL)=398.924 | | E(IMPR)=68.484 E(VDW )=15.978 E(CDIH)=27.260 E(NOE )=15.405 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1595.684 E(kin)=789.231 temperature=984.285 | | Etotal =806.453 grad(E)=68.638 E(BOND)=283.280 E(ANGL)=379.373 | | E(IMPR)=90.131 E(VDW )=16.108 E(CDIH)=24.766 E(NOE )=12.794 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1575.949 E(kin)=803.418 temperature=1001.979 | | Etotal =772.531 grad(E)=63.622 E(BOND)=235.047 E(ANGL)=399.212 | | E(IMPR)=71.558 E(VDW )=16.046 E(CDIH)=27.419 E(NOE )=23.250 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1637.412 E(kin)=805.256 temperature=1004.271 | | Etotal =832.155 grad(E)=66.665 E(BOND)=267.054 E(ANGL)=417.215 | | E(IMPR)=77.598 E(VDW )=18.202 E(CDIH)=32.013 E(NOE )=20.072 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1623.100 E(kin)=788.750 temperature=983.685 | | Etotal =834.351 grad(E)=69.862 E(BOND)=293.031 E(ANGL)=401.417 | | E(IMPR)=63.469 E(VDW )=18.341 E(CDIH)=40.678 E(NOE )=17.415 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1615.414 E(kin)=865.959 temperature=1079.977 | | Etotal =749.455 grad(E)=63.829 E(BOND)=241.642 E(ANGL)=373.628 | | E(IMPR)=70.610 E(VDW )=19.692 E(CDIH)=31.720 E(NOE )=12.162 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1585.370 E(kin)=793.489 temperature=989.595 | | Etotal =791.881 grad(E)=66.150 E(BOND)=259.434 E(ANGL)=396.698 | | E(IMPR)=75.717 E(VDW )=19.039 E(CDIH)=23.878 E(NOE )=17.116 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1591.058 E(kin)=761.564 temperature=949.780 | | Etotal =829.495 grad(E)=66.651 E(BOND)=304.887 E(ANGL)=373.837 | | E(IMPR)=88.948 E(VDW )=19.940 E(CDIH)=23.428 E(NOE )=18.454 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1607.076 E(kin)=753.772 temperature=940.063 | | Etotal =853.304 grad(E)=70.381 E(BOND)=303.549 E(ANGL)=417.145 | | E(IMPR)=73.640 E(VDW )=18.494 E(CDIH)=24.147 E(NOE )=16.328 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1574.679 E(kin)=770.464 temperature=960.881 | | Etotal =804.215 grad(E)=65.796 E(BOND)=280.255 E(ANGL)=366.874 | | E(IMPR)=103.237 E(VDW )=19.096 E(CDIH)=24.741 E(NOE )=10.012 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1608.030 E(kin)=725.844 temperature=905.233 | | Etotal =882.185 grad(E)=69.518 E(BOND)=275.059 E(ANGL)=441.023 | | E(IMPR)=92.632 E(VDW )=19.690 E(CDIH)=22.560 E(NOE )=31.221 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1621.116 E(kin)=776.408 temperature=968.293 | | Etotal =844.708 grad(E)=67.178 E(BOND)=281.223 E(ANGL)=386.589 | | E(IMPR)=102.728 E(VDW )=17.129 E(CDIH)=27.500 E(NOE )=29.539 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1626.319 E(kin)=767.515 temperature=957.202 | | Etotal =858.804 grad(E)=66.762 E(BOND)=304.453 E(ANGL)=406.818 | | E(IMPR)=89.098 E(VDW )=15.163 E(CDIH)=23.692 E(NOE )=19.580 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1607.869 E(kin)=782.927 temperature=976.424 | | Etotal =824.941 grad(E)=68.527 E(BOND)=310.494 E(ANGL)=396.850 | | E(IMPR)=72.449 E(VDW )=13.177 E(CDIH)=16.113 E(NOE )=15.858 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1567.178 E(kin)=794.449 temperature=990.792 | | Etotal =772.729 grad(E)=62.423 E(BOND)=278.902 E(ANGL)=363.670 | | E(IMPR)=68.468 E(VDW )=12.432 E(CDIH)=15.760 E(NOE )=33.498 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1596.927 E(kin)=832.346 temperature=1038.056 | | Etotal =764.581 grad(E)=62.776 E(BOND)=251.340 E(ANGL)=413.746 | | E(IMPR)=54.218 E(VDW )=13.176 E(CDIH)=18.476 E(NOE )=13.626 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1621.050 E(kin)=805.945 temperature=1005.130 | | Etotal =815.105 grad(E)=65.626 E(BOND)=289.308 E(ANGL)=398.777 | | E(IMPR)=67.587 E(VDW )=13.838 E(CDIH)=28.908 E(NOE )=16.686 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1604.174 E(kin)=804.506 temperature=1003.335 | | Etotal =799.668 grad(E)=67.051 E(BOND)=289.441 E(ANGL)=351.777 | | E(IMPR)=98.414 E(VDW )=11.943 E(CDIH)=30.936 E(NOE )=17.156 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1592.083 E(kin)=846.115 temperature=1055.228 | | Etotal =745.968 grad(E)=63.264 E(BOND)=280.252 E(ANGL)=343.677 | | E(IMPR)=74.455 E(VDW )=13.587 E(CDIH)=25.401 E(NOE )=8.596 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1577.797 E(kin)=806.512 temperature=1005.837 | | Etotal =771.285 grad(E)=64.457 E(BOND)=267.815 E(ANGL)=373.455 | | E(IMPR)=78.814 E(VDW )=13.768 E(CDIH)=24.782 E(NOE )=12.651 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1603.007 E(kin)=788.222 temperature=983.027 | | Etotal =814.784 grad(E)=67.301 E(BOND)=237.867 E(ANGL)=457.814 | | E(IMPR)=61.810 E(VDW )=15.560 E(CDIH)=21.593 E(NOE )=20.141 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1594.502 E(kin)=782.121 temperature=975.419 | | Etotal =812.381 grad(E)=65.439 E(BOND)=272.459 E(ANGL)=391.112 | | E(IMPR)=86.195 E(VDW )=16.995 E(CDIH)=19.298 E(NOE )=26.322 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1623.862 E(kin)=833.180 temperature=1039.096 | | Etotal =790.681 grad(E)=64.448 E(BOND)=276.578 E(ANGL)=364.825 | | E(IMPR)=84.832 E(VDW )=17.863 E(CDIH)=25.890 E(NOE )=20.694 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1631.246 E(kin)=836.632 temperature=1043.401 | | Etotal =794.614 grad(E)=63.819 E(BOND)=260.786 E(ANGL)=359.971 | | E(IMPR)=89.839 E(VDW )=18.853 E(CDIH)=39.327 E(NOE )=25.838 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1638.937 E(kin)=800.129 temperature=997.877 | | Etotal =838.808 grad(E)=67.647 E(BOND)=269.541 E(ANGL)=404.600 | | E(IMPR)=89.117 E(VDW )=17.465 E(CDIH)=42.638 E(NOE )=15.448 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1587.493 E(kin)=775.230 temperature=966.824 | | Etotal =812.263 grad(E)=67.024 E(BOND)=292.198 E(ANGL)=385.015 | | E(IMPR)=83.978 E(VDW )=16.006 E(CDIH)=19.451 E(NOE )=15.614 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1595.590 E(kin)=808.025 temperature=1007.724 | | Etotal =787.565 grad(E)=64.427 E(BOND)=261.087 E(ANGL)=378.593 | | E(IMPR)=89.643 E(VDW )=16.895 E(CDIH)=19.313 E(NOE )=22.035 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1597.478 E(kin)=786.632 temperature=981.044 | | Etotal =810.846 grad(E)=67.730 E(BOND)=255.448 E(ANGL)=412.620 | | E(IMPR)=95.327 E(VDW )=17.588 E(CDIH)=20.405 E(NOE )=9.458 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1607.453 E(kin)=815.033 temperature=1016.464 | | Etotal =792.421 grad(E)=66.313 E(BOND)=265.114 E(ANGL)=363.118 | | E(IMPR)=108.781 E(VDW )=17.014 E(CDIH)=25.331 E(NOE )=13.063 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1625.136 E(kin)=811.838 temperature=1012.479 | | Etotal =813.298 grad(E)=64.794 E(BOND)=276.119 E(ANGL)=386.842 | | E(IMPR)=91.883 E(VDW )=16.461 E(CDIH)=24.428 E(NOE )=17.564 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1615.841 E(kin)=803.938 temperature=1002.627 | | Etotal =811.903 grad(E)=67.551 E(BOND)=293.987 E(ANGL)=409.681 | | E(IMPR)=57.630 E(VDW )=13.693 E(CDIH)=18.026 E(NOE )=18.887 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1584.274 E(kin)=794.874 temperature=991.323 | | Etotal =789.400 grad(E)=66.303 E(BOND)=251.805 E(ANGL)=403.116 | | E(IMPR)=84.577 E(VDW )=12.322 E(CDIH)=16.065 E(NOE )=21.514 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1581.987 E(kin)=793.381 temperature=989.461 | | Etotal =788.606 grad(E)=67.046 E(BOND)=257.714 E(ANGL)=401.081 | | E(IMPR)=69.994 E(VDW )=11.289 E(CDIH)=23.118 E(NOE )=25.411 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1603.155 E(kin)=822.114 temperature=1025.295 | | Etotal =781.041 grad(E)=64.537 E(BOND)=272.742 E(ANGL)=372.388 | | E(IMPR)=65.633 E(VDW )=11.854 E(CDIH)=36.185 E(NOE )=22.240 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1635.117 E(kin)=791.367 temperature=986.949 | | Etotal =843.751 grad(E)=67.822 E(BOND)=276.943 E(ANGL)=414.055 | | E(IMPR)=83.916 E(VDW )=12.469 E(CDIH)=41.479 E(NOE )=14.888 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1632.676 E(kin)=829.457 temperature=1034.453 | | Etotal =803.219 grad(E)=65.260 E(BOND)=239.082 E(ANGL)=434.007 | | E(IMPR)=64.547 E(VDW )=12.329 E(CDIH)=34.591 E(NOE )=18.661 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1617.974 E(kin)=790.708 temperature=986.127 | | Etotal =827.266 grad(E)=67.430 E(BOND)=286.802 E(ANGL)=389.009 | | E(IMPR)=79.176 E(VDW )=13.815 E(CDIH)=31.406 E(NOE )=27.058 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1602.190 E(kin)=827.514 temperature=1032.030 | | Etotal =774.676 grad(E)=67.320 E(BOND)=280.550 E(ANGL)=369.898 | | E(IMPR)=69.298 E(VDW )=15.170 E(CDIH)=27.018 E(NOE )=12.741 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1595.959 E(kin)=791.864 temperature=987.569 | | Etotal =804.094 grad(E)=67.679 E(BOND)=271.805 E(ANGL)=407.772 | | E(IMPR)=69.533 E(VDW )=14.894 E(CDIH)=25.568 E(NOE )=14.522 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1591.949 E(kin)=796.039 temperature=992.776 | | Etotal =795.909 grad(E)=65.605 E(BOND)=243.958 E(ANGL)=424.467 | | E(IMPR)=65.898 E(VDW )=15.717 E(CDIH)=21.313 E(NOE )=24.556 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1621.475 E(kin)=820.562 temperature=1023.360 | | Etotal =800.913 grad(E)=69.571 E(BOND)=281.346 E(ANGL)=398.831 | | E(IMPR)=66.959 E(VDW )=16.156 E(CDIH)=17.181 E(NOE )=20.440 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1609.266 E(kin)=791.196 temperature=986.735 | | Etotal =818.070 grad(E)=67.507 E(BOND)=249.768 E(ANGL)=407.854 | | E(IMPR)=91.537 E(VDW )=17.617 E(CDIH)=20.649 E(NOE )=30.646 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1647.003 E(kin)=792.940 temperature=988.911 | | Etotal =854.063 grad(E)=69.219 E(BOND)=287.189 E(ANGL)=418.077 | | E(IMPR)=89.088 E(VDW )=19.280 E(CDIH)=24.077 E(NOE )=16.353 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1599.771 E(kin)=807.041 temperature=1006.497 | | Etotal =792.729 grad(E)=68.722 E(BOND)=314.306 E(ANGL)=339.810 | | E(IMPR)=76.915 E(VDW )=19.460 E(CDIH)=15.618 E(NOE )=26.620 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1610.764 E(kin)=821.336 temperature=1024.324 | | Etotal =789.428 grad(E)=66.675 E(BOND)=271.807 E(ANGL)=391.540 | | E(IMPR)=77.590 E(VDW )=18.297 E(CDIH)=18.402 E(NOE )=11.793 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1607.151 E(kin)=802.031 temperature=1000.249 | | Etotal =805.119 grad(E)=70.889 E(BOND)=310.803 E(ANGL)=379.639 | | E(IMPR)=57.159 E(VDW )=17.068 E(CDIH)=19.196 E(NOE )=21.254 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1599.977 E(kin)=805.740 temperature=1004.875 | | Etotal =794.236 grad(E)=69.769 E(BOND)=282.968 E(ANGL)=383.392 | | E(IMPR)=76.841 E(VDW )=16.462 E(CDIH)=14.513 E(NOE )=20.060 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1603.081 E(kin)=795.883 temperature=992.582 | | Etotal =807.198 grad(E)=69.261 E(BOND)=291.091 E(ANGL)=398.259 | | E(IMPR)=66.787 E(VDW )=15.892 E(CDIH)=16.003 E(NOE )=19.165 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1621.664 E(kin)=776.907 temperature=968.916 | | Etotal =844.757 grad(E)=69.328 E(BOND)=283.447 E(ANGL)=428.306 | | E(IMPR)=84.241 E(VDW )=15.169 E(CDIH)=21.526 E(NOE )=12.067 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1606.652 E(kin)=774.841 temperature=966.339 | | Etotal =831.811 grad(E)=69.906 E(BOND)=307.381 E(ANGL)=386.297 | | E(IMPR)=86.785 E(VDW )=15.125 E(CDIH)=21.873 E(NOE )=14.351 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1593.894 E(kin)=828.186 temperature=1032.867 | | Etotal =765.709 grad(E)=66.847 E(BOND)=277.868 E(ANGL)=358.883 | | E(IMPR)=69.440 E(VDW )=15.064 E(CDIH)=16.519 E(NOE )=27.935 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1617.769 E(kin)=789.744 temperature=984.926 | | Etotal =828.025 grad(E)=68.100 E(BOND)=299.563 E(ANGL)=385.844 | | E(IMPR)=85.963 E(VDW )=15.483 E(CDIH)=24.180 E(NOE )=16.992 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1630.394 E(kin)=845.574 temperature=1054.553 | | Etotal =784.820 grad(E)=66.220 E(BOND)=267.593 E(ANGL)=383.330 | | E(IMPR)=61.010 E(VDW )=17.909 E(CDIH)=28.945 E(NOE )=26.033 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1633.579 E(kin)=800.821 temperature=998.739 | | Etotal =832.758 grad(E)=69.034 E(BOND)=316.314 E(ANGL)=370.483 | | E(IMPR)=88.268 E(VDW )=18.161 E(CDIH)=18.369 E(NOE )=21.162 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1610.129 E(kin)=845.057 temperature=1053.908 | | Etotal =765.073 grad(E)=64.877 E(BOND)=264.041 E(ANGL)=368.945 | | E(IMPR)=84.506 E(VDW )=17.719 E(CDIH)=14.968 E(NOE )=14.894 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1598.940 E(kin)=826.461 temperature=1030.717 | | Etotal =772.479 grad(E)=64.285 E(BOND)=263.137 E(ANGL)=367.956 | | E(IMPR)=91.122 E(VDW )=16.101 E(CDIH)=16.293 E(NOE )=17.871 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1599.928 E(kin)=777.999 temperature=970.278 | | Etotal =821.928 grad(E)=69.753 E(BOND)=278.227 E(ANGL)=412.661 | | E(IMPR)=83.717 E(VDW )=15.615 E(CDIH)=12.185 E(NOE )=19.523 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1559.747 E(kin)=829.461 temperature=1034.458 | | Etotal =730.286 grad(E)=65.151 E(BOND)=272.875 E(ANGL)=341.650 | | E(IMPR)=77.339 E(VDW )=13.998 E(CDIH)=11.816 E(NOE )=12.607 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1600.468 E(kin)=769.545 temperature=959.734 | | Etotal =830.924 grad(E)=70.588 E(BOND)=310.192 E(ANGL)=372.317 | | E(IMPR)=98.167 E(VDW )=13.780 E(CDIH)=21.612 E(NOE )=14.855 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1601.195 E(kin)=813.572 temperature=1014.642 | | Etotal =787.622 grad(E)=68.144 E(BOND)=288.709 E(ANGL)=362.885 | | E(IMPR)=72.348 E(VDW )=13.022 E(CDIH)=28.930 E(NOE )=21.728 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1617.473 E(kin)=825.350 temperature=1029.331 | | Etotal =792.123 grad(E)=68.503 E(BOND)=292.108 E(ANGL)=366.259 | | E(IMPR)=67.005 E(VDW )=12.462 E(CDIH)=19.653 E(NOE )=34.637 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1597.441 E(kin)=780.453 temperature=973.338 | | Etotal =816.988 grad(E)=67.959 E(BOND)=314.251 E(ANGL)=375.062 | | E(IMPR)=73.779 E(VDW )=11.317 E(CDIH)=23.993 E(NOE )=18.586 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1588.066 E(kin)=787.386 temperature=981.984 | | Etotal =800.680 grad(E)=69.210 E(BOND)=300.534 E(ANGL)=382.875 | | E(IMPR)=72.015 E(VDW )=12.847 E(CDIH)=21.756 E(NOE )=10.654 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1599.168 E(kin)=767.773 temperature=957.524 | | Etotal =831.395 grad(E)=70.252 E(BOND)=277.967 E(ANGL)=418.848 | | E(IMPR)=74.402 E(VDW )=14.576 E(CDIH)=29.864 E(NOE )=15.738 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1640.040 E(kin)=823.023 temperature=1026.429 | | Etotal =817.016 grad(E)=68.569 E(BOND)=300.498 E(ANGL)=353.431 | | E(IMPR)=76.122 E(VDW )=15.028 E(CDIH)=44.228 E(NOE )=27.710 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1644.941 E(kin)=810.897 temperature=1011.306 | | Etotal =834.045 grad(E)=68.663 E(BOND)=281.037 E(ANGL)=387.684 | | E(IMPR)=91.035 E(VDW )=14.835 E(CDIH)=39.904 E(NOE )=19.550 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1623.007 E(kin)=806.693 temperature=1006.062 | | Etotal =816.314 grad(E)=68.622 E(BOND)=294.385 E(ANGL)=395.465 | | E(IMPR)=81.159 E(VDW )=13.077 E(CDIH)=22.882 E(NOE )=9.346 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1614.083 E(kin)=798.108 temperature=995.356 | | Etotal =815.975 grad(E)=68.841 E(BOND)=291.101 E(ANGL)=397.122 | | E(IMPR)=64.493 E(VDW )=13.486 E(CDIH)=35.125 E(NOE )=14.648 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1621.090 E(kin)=818.439 temperature=1020.712 | | Etotal =802.651 grad(E)=67.849 E(BOND)=299.613 E(ANGL)=357.845 | | E(IMPR)=81.190 E(VDW )=14.911 E(CDIH)=32.860 E(NOE )=16.231 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1614.174 E(kin)=775.016 temperature=966.557 | | Etotal =839.157 grad(E)=68.653 E(BOND)=317.711 E(ANGL)=358.826 | | E(IMPR)=83.982 E(VDW )=14.813 E(CDIH)=29.773 E(NOE )=34.053 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1607.798 E(kin)=812.097 temperature=1012.802 | | Etotal =795.701 grad(E)=67.275 E(BOND)=288.425 E(ANGL)=371.226 | | E(IMPR)=73.352 E(VDW )=15.077 E(CDIH)=31.175 E(NOE )=16.446 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1610.717 E(kin)=765.623 temperature=954.843 | | Etotal =845.094 grad(E)=70.875 E(BOND)=291.967 E(ANGL)=426.929 | | E(IMPR)=67.667 E(VDW )=16.194 E(CDIH)=24.174 E(NOE )=18.163 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1612.928 E(kin)=806.889 temperature=1006.308 | | Etotal =806.039 grad(E)=71.192 E(BOND)=302.198 E(ANGL)=379.161 | | E(IMPR)=78.162 E(VDW )=16.947 E(CDIH)=7.266 E(NOE )=22.303 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1582.378 E(kin)=809.867 temperature=1010.021 | | Etotal =772.512 grad(E)=68.903 E(BOND)=269.950 E(ANGL)=376.005 | | E(IMPR)=86.388 E(VDW )=16.794 E(CDIH)=8.718 E(NOE )=14.658 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1618.522 E(kin)=790.024 temperature=985.274 | | Etotal =828.497 grad(E)=71.861 E(BOND)=292.335 E(ANGL)=404.532 | | E(IMPR)=83.058 E(VDW )=16.299 E(CDIH)=15.086 E(NOE )=17.189 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1639.584 E(kin)=796.597 temperature=993.471 | | Etotal =842.987 grad(E)=69.188 E(BOND)=294.095 E(ANGL)=414.505 | | E(IMPR)=71.844 E(VDW )=17.859 E(CDIH)=15.364 E(NOE )=29.320 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1644.846 E(kin)=810.587 temperature=1010.919 | | Etotal =834.259 grad(E)=70.586 E(BOND)=327.453 E(ANGL)=392.927 | | E(IMPR)=67.803 E(VDW )=18.343 E(CDIH)=13.284 E(NOE )=14.449 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1639.201 E(kin)=847.836 temperature=1057.375 | | Etotal =791.364 grad(E)=69.845 E(BOND)=295.682 E(ANGL)=381.987 | | E(IMPR)=74.685 E(VDW )=18.781 E(CDIH)=9.582 E(NOE )=10.646 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1605.136 E(kin)=796.279 temperature=993.075 | | Etotal =808.858 grad(E)=71.092 E(BOND)=306.856 E(ANGL)=384.862 | | E(IMPR)=65.507 E(VDW )=18.100 E(CDIH)=11.716 E(NOE )=21.816 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1596.689 E(kin)=842.657 temperature=1050.915 | | Etotal =754.033 grad(E)=68.357 E(BOND)=256.495 E(ANGL)=385.799 | | E(IMPR)=69.797 E(VDW )=17.039 E(CDIH)=15.398 E(NOE )=9.504 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1588.824 E(kin)=827.937 temperature=1032.558 | | Etotal =760.886 grad(E)=68.715 E(BOND)=303.241 E(ANGL)=340.581 | | E(IMPR)=70.426 E(VDW )=15.919 E(CDIH)=16.754 E(NOE )=13.966 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1605.636 E(kin)=744.728 temperature=928.783 | | Etotal =860.908 grad(E)=73.628 E(BOND)=352.372 E(ANGL)=374.608 | | E(IMPR)=79.148 E(VDW )=16.059 E(CDIH)=16.015 E(NOE )=22.706 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1631.985 E(kin)=794.213 temperature=990.499 | | Etotal =837.772 grad(E)=72.587 E(BOND)=319.971 E(ANGL)=367.219 | | E(IMPR)=98.496 E(VDW )=15.774 E(CDIH)=13.210 E(NOE )=23.102 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1637.799 E(kin)=831.044 temperature=1036.433 | | Etotal =806.755 grad(E)=70.490 E(BOND)=318.586 E(ANGL)=337.121 | | E(IMPR)=98.218 E(VDW )=15.782 E(CDIH)=14.142 E(NOE )=22.906 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1630.688 E(kin)=744.257 temperature=928.196 | | Etotal =886.431 grad(E)=74.241 E(BOND)=353.764 E(ANGL)=386.434 | | E(IMPR)=87.020 E(VDW )=15.966 E(CDIH)=16.133 E(NOE )=27.114 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1622.947 E(kin)=778.058 temperature=970.351 | | Etotal =844.889 grad(E)=72.292 E(BOND)=328.730 E(ANGL)=385.863 | | E(IMPR)=80.491 E(VDW )=18.022 E(CDIH)=16.626 E(NOE )=15.157 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1614.728 E(kin)=801.997 temperature=1000.206 | | Etotal =812.731 grad(E)=69.573 E(BOND)=329.039 E(ANGL)=341.589 | | E(IMPR)=86.681 E(VDW )=18.031 E(CDIH)=21.454 E(NOE )=15.937 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1624.943 E(kin)=801.613 temperature=999.728 | | Etotal =823.330 grad(E)=71.733 E(BOND)=311.922 E(ANGL)=369.428 | | E(IMPR)=83.686 E(VDW )=19.971 E(CDIH)=16.275 E(NOE )=22.048 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1609.396 E(kin)=798.433 temperature=995.762 | | Etotal =810.963 grad(E)=67.964 E(BOND)=291.291 E(ANGL)=396.513 | | E(IMPR)=82.192 E(VDW )=18.285 E(CDIH)=14.686 E(NOE )=7.997 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1614.156 E(kin)=803.833 temperature=1002.496 | | Etotal =810.323 grad(E)=70.010 E(BOND)=321.017 E(ANGL)=368.587 | | E(IMPR)=72.978 E(VDW )=17.511 E(CDIH)=15.291 E(NOE )=14.938 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1591.787 E(kin)=813.722 temperature=1014.829 | | Etotal =778.065 grad(E)=68.289 E(BOND)=292.495 E(ANGL)=366.436 | | E(IMPR)=64.669 E(VDW )=17.217 E(CDIH)=15.032 E(NOE )=22.216 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1599.083 E(kin)=802.777 temperature=1001.179 | | Etotal =796.306 grad(E)=69.630 E(BOND)=301.574 E(ANGL)=379.370 | | E(IMPR)=62.999 E(VDW )=17.172 E(CDIH)=14.226 E(NOE )=20.966 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1619.225 E(kin)=818.919 temperature=1021.310 | | Etotal =800.306 grad(E)=65.619 E(BOND)=290.443 E(ANGL)=370.855 | | E(IMPR)=83.712 E(VDW )=18.361 E(CDIH)=22.595 E(NOE )=14.339 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1620.483 E(kin)=815.075 temperature=1016.516 | | Etotal =805.408 grad(E)=67.118 E(BOND)=269.630 E(ANGL)=374.702 | | E(IMPR)=93.724 E(VDW )=18.598 E(CDIH)=26.687 E(NOE )=22.068 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1612.373 E(kin)=868.956 temperature=1083.714 | | Etotal =743.417 grad(E)=68.053 E(BOND)=282.588 E(ANGL)=336.455 | | E(IMPR)=72.096 E(VDW )=19.765 E(CDIH)=20.224 E(NOE )=12.289 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1613.350 E(kin)=813.988 temperature=1015.161 | | Etotal =799.362 grad(E)=70.488 E(BOND)=282.433 E(ANGL)=396.374 | | E(IMPR)=69.799 E(VDW )=18.054 E(CDIH)=17.929 E(NOE )=14.774 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1619.422 E(kin)=708.038 temperature=883.026 | | Etotal =911.383 grad(E)=70.401 E(BOND)=308.512 E(ANGL)=445.667 | | E(IMPR)=87.557 E(VDW )=18.605 E(CDIH)=23.626 E(NOE )=27.416 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1631.405 E(kin)=788.119 temperature=982.899 | | Etotal =843.286 grad(E)=69.739 E(BOND)=292.725 E(ANGL)=400.687 | | E(IMPR)=101.838 E(VDW )=18.379 E(CDIH)=20.717 E(NOE )=8.939 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1621.475 E(kin)=823.332 temperature=1026.815 | | Etotal =798.143 grad(E)=66.241 E(BOND)=237.446 E(ANGL)=386.300 | | E(IMPR)=99.960 E(VDW )=19.573 E(CDIH)=35.781 E(NOE )=19.082 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1612.171 E(kin)=771.951 temperature=962.735 | | Etotal =840.220 grad(E)=67.043 E(BOND)=274.427 E(ANGL)=402.928 | | E(IMPR)=103.438 E(VDW )=21.523 E(CDIH)=23.039 E(NOE )=14.866 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1633.603 E(kin)=859.893 temperature=1072.411 | | Etotal =773.710 grad(E)=63.456 E(BOND)=257.369 E(ANGL)=361.739 | | E(IMPR)=77.095 E(VDW )=21.817 E(CDIH)=19.832 E(NOE )=35.858 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1613.292 E(kin)=788.141 temperature=982.926 | | Etotal =825.151 grad(E)=68.881 E(BOND)=295.139 E(ANGL)=385.894 | | E(IMPR)=89.721 E(VDW )=22.049 E(CDIH)=15.226 E(NOE )=17.123 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1588.920 E(kin)=790.282 temperature=985.596 | | Etotal =798.638 grad(E)=65.235 E(BOND)=253.532 E(ANGL)=410.032 | | E(IMPR)=76.942 E(VDW )=24.226 E(CDIH)=14.492 E(NOE )=19.415 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1615.995 E(kin)=848.780 temperature=1058.551 | | Etotal =767.215 grad(E)=64.549 E(BOND)=266.549 E(ANGL)=383.075 | | E(IMPR)=67.181 E(VDW )=25.181 E(CDIH)=16.563 E(NOE )=8.666 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1640.205 E(kin)=788.586 temperature=983.480 | | Etotal =851.619 grad(E)=68.223 E(BOND)=306.656 E(ANGL)=402.871 | | E(IMPR)=84.991 E(VDW )=26.586 E(CDIH)=17.834 E(NOE )=12.680 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1622.112 E(kin)=813.133 temperature=1014.095 | | Etotal =808.979 grad(E)=66.263 E(BOND)=294.967 E(ANGL)=367.213 | | E(IMPR)=80.435 E(VDW )=26.156 E(CDIH)=20.756 E(NOE )=19.452 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1653.456 E(kin)=837.130 temperature=1044.022 | | Etotal =816.326 grad(E)=68.431 E(BOND)=255.506 E(ANGL)=401.629 | | E(IMPR)=96.184 E(VDW )=22.429 E(CDIH)=23.589 E(NOE )=16.989 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1645.029 E(kin)=782.930 temperature=976.426 | | Etotal =862.099 grad(E)=68.060 E(BOND)=290.969 E(ANGL)=404.269 | | E(IMPR)=104.316 E(VDW )=23.388 E(CDIH)=16.263 E(NOE )=22.894 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1614.820 E(kin)=821.248 temperature=1024.215 | | Etotal =793.572 grad(E)=68.724 E(BOND)=297.179 E(ANGL)=355.188 | | E(IMPR)=90.353 E(VDW )=22.209 E(CDIH)=14.033 E(NOE )=14.610 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1613.660 E(kin)=821.666 temperature=1024.736 | | Etotal =791.994 grad(E)=64.023 E(BOND)=229.326 E(ANGL)=415.196 | | E(IMPR)=95.803 E(VDW )=20.374 E(CDIH)=14.418 E(NOE )=16.877 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1611.891 E(kin)=807.463 temperature=1007.023 | | Etotal =804.428 grad(E)=67.776 E(BOND)=292.859 E(ANGL)=378.816 | | E(IMPR)=75.336 E(VDW )=21.188 E(CDIH)=17.686 E(NOE )=18.543 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1607.193 E(kin)=764.548 temperature=953.502 | | Etotal =842.646 grad(E)=68.844 E(BOND)=289.906 E(ANGL)=395.094 | | E(IMPR)=91.118 E(VDW )=21.509 E(CDIH)=19.799 E(NOE )=25.220 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1599.980 E(kin)=831.231 temperature=1036.666 | | Etotal =768.749 grad(E)=64.128 E(BOND)=257.736 E(ANGL)=384.032 | | E(IMPR)=69.915 E(VDW )=20.419 E(CDIH)=17.536 E(NOE )=19.110 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1602.134 E(kin)=775.205 temperature=966.793 | | Etotal =826.928 grad(E)=70.002 E(BOND)=282.893 E(ANGL)=415.998 | | E(IMPR)=72.119 E(VDW )=20.149 E(CDIH)=18.934 E(NOE )=16.837 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1598.006 E(kin)=843.946 temperature=1052.523 | | Etotal =754.061 grad(E)=65.265 E(BOND)=248.766 E(ANGL)=367.646 | | E(IMPR)=76.521 E(VDW )=18.808 E(CDIH)=19.407 E(NOE )=22.913 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1587.074 E(kin)=813.592 temperature=1014.666 | | Etotal =773.483 grad(E)=66.355 E(BOND)=277.433 E(ANGL)=382.164 | | E(IMPR)=56.989 E(VDW )=19.249 E(CDIH)=19.549 E(NOE )=18.099 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1599.024 E(kin)=782.336 temperature=975.686 | | Etotal =816.688 grad(E)=67.986 E(BOND)=271.701 E(ANGL)=392.361 | | E(IMPR)=93.427 E(VDW )=19.572 E(CDIH)=15.299 E(NOE )=24.327 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1592.089 E(kin)=800.826 temperature=998.745 | | Etotal =791.264 grad(E)=67.830 E(BOND)=262.529 E(ANGL)=403.676 | | E(IMPR)=68.093 E(VDW )=18.938 E(CDIH)=20.258 E(NOE )=17.769 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1622.618 E(kin)=773.765 temperature=964.996 | | Etotal =848.854 grad(E)=66.193 E(BOND)=270.917 E(ANGL)=408.359 | | E(IMPR)=86.855 E(VDW )=18.324 E(CDIH)=28.457 E(NOE )=35.942 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1597.673 E(kin)=789.627 temperature=984.779 | | Etotal =808.046 grad(E)=66.301 E(BOND)=257.555 E(ANGL)=399.865 | | E(IMPR)=94.451 E(VDW )=20.650 E(CDIH)=15.314 E(NOE )=20.210 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1607.219 E(kin)=829.292 temperature=1034.247 | | Etotal =777.927 grad(E)=67.302 E(BOND)=265.726 E(ANGL)=375.815 | | E(IMPR)=83.439 E(VDW )=20.945 E(CDIH)=14.160 E(NOE )=17.843 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1600.580 E(kin)=815.330 temperature=1016.834 | | Etotal =785.250 grad(E)=67.238 E(BOND)=291.796 E(ANGL)=371.979 | | E(IMPR)=74.787 E(VDW )=19.893 E(CDIH)=13.358 E(NOE )=13.438 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1586.738 E(kin)=741.698 temperature=925.004 | | Etotal =845.040 grad(E)=70.171 E(BOND)=292.798 E(ANGL)=421.565 | | E(IMPR)=75.713 E(VDW )=18.459 E(CDIH)=12.075 E(NOE )=24.430 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1583.244 E(kin)=816.775 temperature=1018.637 | | Etotal =766.469 grad(E)=66.360 E(BOND)=268.156 E(ANGL)=378.519 | | E(IMPR)=77.051 E(VDW )=17.835 E(CDIH)=11.952 E(NOE )=12.956 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1593.536 E(kin)=804.368 temperature=1003.163 | | Etotal =789.168 grad(E)=68.321 E(BOND)=275.019 E(ANGL)=408.735 | | E(IMPR)=60.650 E(VDW )=17.222 E(CDIH)=11.855 E(NOE )=15.687 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1594.702 E(kin)=830.307 temperature=1035.513 | | Etotal =764.395 grad(E)=65.348 E(BOND)=275.605 E(ANGL)=364.095 | | E(IMPR)=72.524 E(VDW )=17.456 E(CDIH)=9.425 E(NOE )=25.289 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1605.154 E(kin)=827.311 temperature=1031.776 | | Etotal =777.843 grad(E)=68.347 E(BOND)=277.247 E(ANGL)=383.494 | | E(IMPR)=63.298 E(VDW )=18.304 E(CDIH)=10.150 E(NOE )=25.350 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1610.906 E(kin)=747.795 temperature=932.608 | | Etotal =863.111 grad(E)=72.848 E(BOND)=314.784 E(ANGL)=427.413 | | E(IMPR)=74.920 E(VDW )=18.123 E(CDIH)=14.129 E(NOE )=13.743 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1600.943 E(kin)=801.088 temperature=999.073 | | Etotal =799.855 grad(E)=68.557 E(BOND)=285.328 E(ANGL)=381.558 | | E(IMPR)=84.768 E(VDW )=17.283 E(CDIH)=13.052 E(NOE )=17.866 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1607.878 E(kin)=816.893 temperature=1018.784 | | Etotal =790.985 grad(E)=66.849 E(BOND)=298.536 E(ANGL)=372.623 | | E(IMPR)=68.148 E(VDW )=16.415 E(CDIH)=10.083 E(NOE )=25.180 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1616.025 E(kin)=819.886 temperature=1022.516 | | Etotal =796.139 grad(E)=69.374 E(BOND)=308.971 E(ANGL)=364.820 | | E(IMPR)=66.637 E(VDW )=16.347 E(CDIH)=24.446 E(NOE )=14.918 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1612.067 E(kin)=852.575 temperature=1063.285 | | Etotal =759.491 grad(E)=64.011 E(BOND)=243.947 E(ANGL)=382.277 | | E(IMPR)=65.590 E(VDW )=16.216 E(CDIH)=24.963 E(NOE )=26.499 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1647.699 E(kin)=796.429 temperature=993.262 | | Etotal =851.270 grad(E)=72.664 E(BOND)=289.149 E(ANGL)=398.351 | | E(IMPR)=95.347 E(VDW )=16.838 E(CDIH)=25.208 E(NOE )=26.377 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1671.969 E(kin)=814.935 temperature=1016.342 | | Etotal =857.033 grad(E)=70.280 E(BOND)=286.881 E(ANGL)=416.118 | | E(IMPR)=65.010 E(VDW )=19.208 E(CDIH)=25.500 E(NOE )=44.316 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1623.748 E(kin)=795.104 temperature=991.610 | | Etotal =828.644 grad(E)=70.157 E(BOND)=287.351 E(ANGL)=381.690 | | E(IMPR)=82.882 E(VDW )=17.917 E(CDIH)=24.595 E(NOE )=34.208 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1649.481 E(kin)=799.836 temperature=997.512 | | Etotal =849.645 grad(E)=70.262 E(BOND)=310.315 E(ANGL)=394.859 | | E(IMPR)=81.419 E(VDW )=17.082 E(CDIH)=24.446 E(NOE )=21.524 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1631.280 E(kin)=799.802 temperature=997.469 | | Etotal =831.478 grad(E)=69.297 E(BOND)=312.256 E(ANGL)=384.926 | | E(IMPR)=62.295 E(VDW )=14.670 E(CDIH)=32.802 E(NOE )=24.530 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1611.419 E(kin)=794.473 temperature=990.823 | | Etotal =816.946 grad(E)=69.467 E(BOND)=292.998 E(ANGL)=401.291 | | E(IMPR)=73.011 E(VDW )=14.059 E(CDIH)=26.600 E(NOE )=8.987 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1609.030 E(kin)=817.692 temperature=1019.780 | | Etotal =791.338 grad(E)=67.140 E(BOND)=280.812 E(ANGL)=396.697 | | E(IMPR)=63.959 E(VDW )=13.148 E(CDIH)=23.580 E(NOE )=13.143 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1621.928 E(kin)=810.803 temperature=1011.189 | | Etotal =811.125 grad(E)=67.613 E(BOND)=292.581 E(ANGL)=389.742 | | E(IMPR)=70.674 E(VDW )=13.846 E(CDIH)=21.952 E(NOE )=22.330 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1596.469 E(kin)=818.697 temperature=1021.033 | | Etotal =777.772 grad(E)=67.925 E(BOND)=285.916 E(ANGL)=381.235 | | E(IMPR)=65.519 E(VDW )=12.952 E(CDIH)=18.365 E(NOE )=13.785 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1608.537 E(kin)=786.442 temperature=980.807 | | Etotal =822.095 grad(E)=67.400 E(BOND)=288.940 E(ANGL)=412.692 | | E(IMPR)=72.807 E(VDW )=14.100 E(CDIH)=19.896 E(NOE )=13.660 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1610.805 E(kin)=858.362 temperature=1070.502 | | Etotal =752.443 grad(E)=65.882 E(BOND)=265.091 E(ANGL)=370.896 | | E(IMPR)=70.275 E(VDW )=14.797 E(CDIH)=13.943 E(NOE )=17.442 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1606.895 E(kin)=788.338 temperature=983.172 | | Etotal =818.556 grad(E)=66.977 E(BOND)=290.563 E(ANGL)=424.022 | | E(IMPR)=57.197 E(VDW )=15.894 E(CDIH)=16.798 E(NOE )=14.083 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1600.378 E(kin)=789.557 temperature=984.692 | | Etotal =810.821 grad(E)=66.947 E(BOND)=305.998 E(ANGL)=377.765 | | E(IMPR)=76.213 E(VDW )=17.106 E(CDIH)=20.024 E(NOE )=13.715 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1632.581 E(kin)=806.344 temperature=1005.628 | | Etotal =826.237 grad(E)=68.270 E(BOND)=300.284 E(ANGL)=383.755 | | E(IMPR)=80.602 E(VDW )=17.120 E(CDIH)=21.355 E(NOE )=23.121 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1566.690 E(kin)=784.049 temperature=977.823 | | Etotal =782.640 grad(E)=66.186 E(BOND)=277.538 E(ANGL)=393.712 | | E(IMPR)=71.884 E(VDW )=16.045 E(CDIH)=10.738 E(NOE )=12.723 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1573.753 E(kin)=797.339 temperature=994.397 | | Etotal =776.414 grad(E)=67.301 E(BOND)=287.695 E(ANGL)=375.021 | | E(IMPR)=50.886 E(VDW )=16.558 E(CDIH)=9.849 E(NOE )=36.405 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2677.076 E(kin)=793.526 temperature=989.641 | | Etotal =1883.550 grad(E)=141.761 E(BOND)=319.405 E(ANGL)=947.548 | | E(IMPR)=564.024 E(VDW )=17.857 E(CDIH)=8.904 E(NOE )=25.812 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1787.611 E(kin)=819.858 temperature=1022.482 | | Etotal =967.753 grad(E)=97.875 E(BOND)=313.441 E(ANGL)=432.529 | | E(IMPR)=152.771 E(VDW )=17.931 E(CDIH)=15.656 E(NOE )=35.425 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1748.499 E(kin)=819.700 temperature=1022.285 | | Etotal =928.798 grad(E)=96.361 E(BOND)=294.704 E(ANGL)=416.633 | | E(IMPR)=152.042 E(VDW )=19.279 E(CDIH)=16.235 E(NOE )=29.905 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1729.456 E(kin)=859.184 temperature=1071.527 | | Etotal =870.272 grad(E)=95.012 E(BOND)=282.880 E(ANGL)=392.836 | | E(IMPR)=131.328 E(VDW )=20.440 E(CDIH)=18.110 E(NOE )=24.676 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1720.881 E(kin)=794.861 temperature=991.306 | | Etotal =926.021 grad(E)=98.906 E(BOND)=320.078 E(ANGL)=410.499 | | E(IMPR)=126.334 E(VDW )=20.345 E(CDIH)=21.066 E(NOE )=27.699 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1695.837 E(kin)=812.758 temperature=1013.627 | | Etotal =883.079 grad(E)=94.941 E(BOND)=291.260 E(ANGL)=395.481 | | E(IMPR)=141.917 E(VDW )=20.600 E(CDIH)=15.116 E(NOE )=18.705 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1705.533 E(kin)=833.694 temperature=1039.737 | | Etotal =871.838 grad(E)=99.014 E(BOND)=329.231 E(ANGL)=348.334 | | E(IMPR)=142.527 E(VDW )=19.242 E(CDIH)=18.821 E(NOE )=13.684 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1718.779 E(kin)=813.509 temperature=1014.563 | | Etotal =905.271 grad(E)=100.414 E(BOND)=307.678 E(ANGL)=406.991 | | E(IMPR)=128.693 E(VDW )=18.702 E(CDIH)=24.262 E(NOE )=18.945 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1706.276 E(kin)=815.074 temperature=1016.516 | | Etotal =891.201 grad(E)=96.406 E(BOND)=294.467 E(ANGL)=430.705 | | E(IMPR)=111.207 E(VDW )=17.495 E(CDIH)=18.328 E(NOE )=18.998 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1722.857 E(kin)=768.607 temperature=958.564 | | Etotal =954.250 grad(E)=102.954 E(BOND)=322.641 E(ANGL)=405.182 | | E(IMPR)=154.884 E(VDW )=16.055 E(CDIH)=18.923 E(NOE )=36.565 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1727.407 E(kin)=784.616 temperature=978.530 | | Etotal =942.791 grad(E)=99.152 E(BOND)=342.209 E(ANGL)=412.022 | | E(IMPR)=114.504 E(VDW )=14.504 E(CDIH)=28.267 E(NOE )=31.286 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1724.927 E(kin)=795.630 temperature=992.265 | | Etotal =929.297 grad(E)=99.057 E(BOND)=307.112 E(ANGL)=409.163 | | E(IMPR)=137.343 E(VDW )=12.606 E(CDIH)=30.451 E(NOE )=32.623 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1727.383 E(kin)=792.028 temperature=987.773 | | Etotal =935.355 grad(E)=100.432 E(BOND)=283.783 E(ANGL)=443.164 | | E(IMPR)=143.618 E(VDW )=13.402 E(CDIH)=22.446 E(NOE )=28.941 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1708.600 E(kin)=825.813 temperature=1029.908 | | Etotal =882.787 grad(E)=97.020 E(BOND)=313.607 E(ANGL)=376.487 | | E(IMPR)=139.274 E(VDW )=14.064 E(CDIH)=16.037 E(NOE )=23.318 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1709.284 E(kin)=848.361 temperature=1058.029 | | Etotal =860.923 grad(E)=97.787 E(BOND)=291.101 E(ANGL)=408.320 | | E(IMPR)=96.101 E(VDW )=16.622 E(CDIH)=17.199 E(NOE )=31.581 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1688.353 E(kin)=760.564 temperature=948.533 | | Etotal =927.789 grad(E)=97.804 E(BOND)=286.577 E(ANGL)=436.390 | | E(IMPR)=134.947 E(VDW )=17.415 E(CDIH)=19.066 E(NOE )=33.395 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1700.666 E(kin)=759.091 temperature=946.696 | | Etotal =941.575 grad(E)=96.452 E(BOND)=306.467 E(ANGL)=466.039 | | E(IMPR)=105.753 E(VDW )=21.011 E(CDIH)=17.263 E(NOE )=25.042 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1710.363 E(kin)=811.010 temperature=1011.447 | | Etotal =899.354 grad(E)=97.665 E(BOND)=347.832 E(ANGL)=378.464 | | E(IMPR)=112.110 E(VDW )=21.152 E(CDIH)=10.430 E(NOE )=29.365 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1700.526 E(kin)=819.415 temperature=1021.929 | | Etotal =881.111 grad(E)=94.756 E(BOND)=297.609 E(ANGL)=406.321 | | E(IMPR)=122.153 E(VDW )=20.173 E(CDIH)=14.396 E(NOE )=20.459 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1715.455 E(kin)=839.741 temperature=1047.278 | | Etotal =875.714 grad(E)=96.387 E(BOND)=294.529 E(ANGL)=427.627 | | E(IMPR)=102.704 E(VDW )=19.426 E(CDIH)=14.122 E(NOE )=17.305 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1690.601 E(kin)=828.919 temperature=1033.782 | | Etotal =861.681 grad(E)=93.813 E(BOND)=278.110 E(ANGL)=424.715 | | E(IMPR)=103.255 E(VDW )=18.372 E(CDIH)=17.695 E(NOE )=19.535 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1681.491 E(kin)=758.965 temperature=946.540 | | Etotal =922.525 grad(E)=96.193 E(BOND)=350.151 E(ANGL)=401.630 | | E(IMPR)=108.499 E(VDW )=17.053 E(CDIH)=23.914 E(NOE )=21.278 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1695.524 E(kin)=810.992 temperature=1011.424 | | Etotal =884.533 grad(E)=96.918 E(BOND)=291.990 E(ANGL)=409.849 | | E(IMPR)=118.126 E(VDW )=17.682 E(CDIH)=22.946 E(NOE )=23.940 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1718.057 E(kin)=840.367 temperature=1048.060 | | Etotal =877.689 grad(E)=97.567 E(BOND)=315.567 E(ANGL)=373.703 | | E(IMPR)=125.634 E(VDW )=18.575 E(CDIH)=18.658 E(NOE )=25.553 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1721.277 E(kin)=847.257 temperature=1056.652 | | Etotal =874.021 grad(E)=96.981 E(BOND)=296.206 E(ANGL)=405.055 | | E(IMPR)=111.426 E(VDW )=20.307 E(CDIH)=19.871 E(NOE )=21.155 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1724.661 E(kin)=776.546 temperature=968.465 | | Etotal =948.116 grad(E)=97.296 E(BOND)=302.964 E(ANGL)=437.476 | | E(IMPR)=133.807 E(VDW )=22.379 E(CDIH)=16.255 E(NOE )=35.234 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1731.197 E(kin)=764.479 temperature=953.416 | | Etotal =966.718 grad(E)=99.491 E(BOND)=325.140 E(ANGL)=457.024 | | E(IMPR)=122.266 E(VDW )=21.680 E(CDIH)=21.491 E(NOE )=19.117 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1732.577 E(kin)=798.080 temperature=995.322 | | Etotal =934.497 grad(E)=98.387 E(BOND)=318.957 E(ANGL)=409.503 | | E(IMPR)=135.263 E(VDW )=20.833 E(CDIH)=17.757 E(NOE )=32.184 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1694.916 E(kin)=826.831 temperature=1031.178 | | Etotal =868.085 grad(E)=96.477 E(BOND)=303.012 E(ANGL)=383.455 | | E(IMPR)=118.661 E(VDW )=20.627 E(CDIH)=21.114 E(NOE )=21.216 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1715.113 E(kin)=787.955 temperature=982.694 | | Etotal =927.158 grad(E)=95.819 E(BOND)=299.067 E(ANGL)=453.292 | | E(IMPR)=110.144 E(VDW )=18.797 E(CDIH)=19.722 E(NOE )=26.135 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1733.804 E(kin)=845.323 temperature=1054.241 | | Etotal =888.480 grad(E)=100.117 E(BOND)=280.967 E(ANGL)=430.207 | | E(IMPR)=112.168 E(VDW )=18.265 E(CDIH)=24.437 E(NOE )=22.436 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1732.926 E(kin)=806.099 temperature=1005.322 | | Etotal =926.828 grad(E)=101.480 E(BOND)=327.433 E(ANGL)=394.623 | | E(IMPR)=136.906 E(VDW )=20.366 E(CDIH)=18.156 E(NOE )=29.343 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1718.026 E(kin)=860.729 temperature=1073.454 | | Etotal =857.296 grad(E)=101.192 E(BOND)=262.708 E(ANGL)=429.820 | | E(IMPR)=102.528 E(VDW )=23.601 E(CDIH)=16.871 E(NOE )=21.768 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1725.365 E(kin)=816.910 temperature=1018.804 | | Etotal =908.455 grad(E)=102.697 E(BOND)=316.785 E(ANGL)=420.866 | | E(IMPR)=104.982 E(VDW )=27.351 E(CDIH)=15.288 E(NOE )=23.183 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1713.606 E(kin)=839.407 temperature=1046.862 | | Etotal =874.199 grad(E)=94.414 E(BOND)=272.317 E(ANGL)=431.238 | | E(IMPR)=106.763 E(VDW )=27.746 E(CDIH)=16.716 E(NOE )=19.419 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1722.185 E(kin)=864.595 temperature=1078.275 | | Etotal =857.590 grad(E)=96.682 E(BOND)=289.544 E(ANGL)=376.579 | | E(IMPR)=120.166 E(VDW )=27.292 E(CDIH)=19.594 E(NOE )=24.416 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1755.562 E(kin)=758.767 temperature=946.293 | | Etotal =996.795 grad(E)=101.452 E(BOND)=333.457 E(ANGL)=469.175 | | E(IMPR)=118.350 E(VDW )=25.251 E(CDIH)=24.651 E(NOE )=25.912 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1750.094 E(kin)=788.686 temperature=983.605 | | Etotal =961.408 grad(E)=99.978 E(BOND)=328.155 E(ANGL)=412.992 | | E(IMPR)=132.718 E(VDW )=24.272 E(CDIH)=25.153 E(NOE )=38.120 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1714.840 E(kin)=811.843 temperature=1012.485 | | Etotal =902.997 grad(E)=99.339 E(BOND)=294.514 E(ANGL)=432.817 | | E(IMPR)=109.164 E(VDW )=23.958 E(CDIH)=17.486 E(NOE )=25.058 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1739.835 E(kin)=764.312 temperature=953.208 | | Etotal =975.523 grad(E)=102.527 E(BOND)=316.382 E(ANGL)=448.736 | | E(IMPR)=147.964 E(VDW )=25.606 E(CDIH)=16.798 E(NOE )=20.037 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1730.172 E(kin)=806.052 temperature=1005.264 | | Etotal =924.119 grad(E)=100.505 E(BOND)=305.163 E(ANGL)=421.540 | | E(IMPR)=127.217 E(VDW )=23.555 E(CDIH)=19.348 E(NOE )=27.296 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1707.207 E(kin)=822.571 temperature=1025.865 | | Etotal =884.636 grad(E)=97.274 E(BOND)=300.924 E(ANGL)=440.956 | | E(IMPR)=91.132 E(VDW )=22.183 E(CDIH)=11.695 E(NOE )=17.747 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1730.238 E(kin)=815.444 temperature=1016.977 | | Etotal =914.794 grad(E)=102.345 E(BOND)=295.533 E(ANGL)=436.259 | | E(IMPR)=126.233 E(VDW )=23.261 E(CDIH)=15.207 E(NOE )=18.301 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1728.142 E(kin)=769.858 temperature=960.125 | | Etotal =958.283 grad(E)=107.274 E(BOND)=303.838 E(ANGL)=447.871 | | E(IMPR)=130.764 E(VDW )=23.219 E(CDIH)=19.869 E(NOE )=32.722 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1726.326 E(kin)=828.959 temperature=1033.831 | | Etotal =897.368 grad(E)=101.642 E(BOND)=296.418 E(ANGL)=425.548 | | E(IMPR)=111.834 E(VDW )=22.002 E(CDIH)=14.389 E(NOE )=27.176 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1707.187 E(kin)=835.595 temperature=1042.107 | | Etotal =871.592 grad(E)=96.172 E(BOND)=279.066 E(ANGL)=397.550 | | E(IMPR)=125.828 E(VDW )=21.499 E(CDIH)=10.331 E(NOE )=37.318 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1714.187 E(kin)=790.515 temperature=985.886 | | Etotal =923.672 grad(E)=99.340 E(BOND)=333.340 E(ANGL)=432.312 | | E(IMPR)=94.288 E(VDW )=21.473 E(CDIH)=14.143 E(NOE )=28.118 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1701.298 E(kin)=802.218 temperature=1000.482 | | Etotal =899.080 grad(E)=97.163 E(BOND)=284.459 E(ANGL)=439.152 | | E(IMPR)=114.579 E(VDW )=21.163 E(CDIH)=19.641 E(NOE )=20.086 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1708.965 E(kin)=799.862 temperature=997.544 | | Etotal =909.103 grad(E)=99.729 E(BOND)=285.898 E(ANGL)=440.300 | | E(IMPR)=120.348 E(VDW )=19.025 E(CDIH)=17.376 E(NOE )=26.155 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1703.154 E(kin)=810.515 temperature=1010.829 | | Etotal =892.639 grad(E)=98.457 E(BOND)=312.114 E(ANGL)=417.037 | | E(IMPR)=95.391 E(VDW )=19.165 E(CDIH)=12.869 E(NOE )=36.062 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1710.403 E(kin)=842.390 temperature=1050.582 | | Etotal =868.013 grad(E)=97.513 E(BOND)=315.446 E(ANGL)=373.996 | | E(IMPR)=113.623 E(VDW )=18.628 E(CDIH)=16.848 E(NOE )=29.472 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1695.721 E(kin)=820.831 temperature=1023.695 | | Etotal =874.890 grad(E)=103.393 E(BOND)=309.308 E(ANGL)=386.208 | | E(IMPR)=116.250 E(VDW )=17.066 E(CDIH)=24.822 E(NOE )=21.237 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1708.466 E(kin)=789.358 temperature=984.444 | | Etotal =919.108 grad(E)=102.771 E(BOND)=288.806 E(ANGL)=436.018 | | E(IMPR)=130.668 E(VDW )=17.376 E(CDIH)=21.399 E(NOE )=24.842 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1705.109 E(kin)=820.078 temperature=1022.756 | | Etotal =885.031 grad(E)=99.345 E(BOND)=328.263 E(ANGL)=377.541 | | E(IMPR)=115.354 E(VDW )=16.758 E(CDIH)=21.184 E(NOE )=25.930 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1704.831 E(kin)=846.392 temperature=1055.573 | | Etotal =858.440 grad(E)=99.327 E(BOND)=277.610 E(ANGL)=417.142 | | E(IMPR)=106.833 E(VDW )=17.650 E(CDIH)=18.161 E(NOE )=21.043 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1704.527 E(kin)=760.157 temperature=948.026 | | Etotal =944.370 grad(E)=102.986 E(BOND)=337.594 E(ANGL)=419.170 | | E(IMPR)=126.415 E(VDW )=16.605 E(CDIH)=18.331 E(NOE )=26.256 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1682.578 E(kin)=822.356 temperature=1025.597 | | Etotal =860.222 grad(E)=99.026 E(BOND)=309.158 E(ANGL)=382.420 | | E(IMPR)=107.780 E(VDW )=17.015 E(CDIH)=19.717 E(NOE )=24.132 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1719.151 E(kin)=758.229 temperature=945.621 | | Etotal =960.922 grad(E)=102.090 E(BOND)=341.287 E(ANGL)=427.259 | | E(IMPR)=128.295 E(VDW )=17.826 E(CDIH)=29.027 E(NOE )=17.228 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1736.520 E(kin)=813.146 temperature=1014.111 | | Etotal =923.374 grad(E)=102.211 E(BOND)=293.119 E(ANGL)=450.317 | | E(IMPR)=104.905 E(VDW )=17.075 E(CDIH)=39.615 E(NOE )=18.342 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1725.492 E(kin)=784.710 temperature=978.647 | | Etotal =940.782 grad(E)=101.703 E(BOND)=341.514 E(ANGL)=431.861 | | E(IMPR)=105.986 E(VDW )=19.257 E(CDIH)=24.884 E(NOE )=17.280 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1712.541 E(kin)=837.052 temperature=1043.925 | | Etotal =875.489 grad(E)=101.996 E(BOND)=287.784 E(ANGL)=419.058 | | E(IMPR)=112.179 E(VDW )=19.103 E(CDIH)=13.897 E(NOE )=23.467 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1725.660 E(kin)=820.129 temperature=1022.819 | | Etotal =905.532 grad(E)=101.099 E(BOND)=341.805 E(ANGL)=382.867 | | E(IMPR)=110.910 E(VDW )=18.146 E(CDIH)=22.290 E(NOE )=29.514 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1727.728 E(kin)=808.762 temperature=1008.643 | | Etotal =918.966 grad(E)=104.968 E(BOND)=316.260 E(ANGL)=432.799 | | E(IMPR)=99.249 E(VDW )=18.961 E(CDIH)=15.860 E(NOE )=35.836 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1718.425 E(kin)=789.790 temperature=984.982 | | Etotal =928.635 grad(E)=102.869 E(BOND)=342.519 E(ANGL)=392.285 | | E(IMPR)=123.206 E(VDW )=17.460 E(CDIH)=16.901 E(NOE )=36.265 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1723.256 E(kin)=850.170 temperature=1060.285 | | Etotal =873.086 grad(E)=102.644 E(BOND)=331.043 E(ANGL)=379.279 | | E(IMPR)=100.940 E(VDW )=16.376 E(CDIH)=18.853 E(NOE )=26.594 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1728.560 E(kin)=817.327 temperature=1019.325 | | Etotal =911.233 grad(E)=104.502 E(BOND)=295.535 E(ANGL)=442.661 | | E(IMPR)=102.894 E(VDW )=16.226 E(CDIH)=23.280 E(NOE )=30.636 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1724.656 E(kin)=779.187 temperature=971.759 | | Etotal =945.469 grad(E)=104.844 E(BOND)=312.269 E(ANGL)=441.834 | | E(IMPR)=125.234 E(VDW )=17.461 E(CDIH)=21.504 E(NOE )=27.166 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1727.236 E(kin)=764.885 temperature=953.922 | | Etotal =962.352 grad(E)=107.114 E(BOND)=366.859 E(ANGL)=430.647 | | E(IMPR)=114.058 E(VDW )=17.198 E(CDIH)=11.612 E(NOE )=21.977 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1700.147 E(kin)=810.837 temperature=1011.231 | | Etotal =889.310 grad(E)=101.155 E(BOND)=323.261 E(ANGL)=405.191 | | E(IMPR)=104.310 E(VDW )=15.712 E(CDIH)=13.362 E(NOE )=27.474 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1706.618 E(kin)=825.692 temperature=1029.758 | | Etotal =880.926 grad(E)=100.338 E(BOND)=300.254 E(ANGL)=415.848 | | E(IMPR)=116.134 E(VDW )=18.161 E(CDIH)=11.127 E(NOE )=19.402 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1706.567 E(kin)=748.741 temperature=933.789 | | Etotal =957.826 grad(E)=105.220 E(BOND)=330.280 E(ANGL)=424.815 | | E(IMPR)=147.753 E(VDW )=17.085 E(CDIH)=16.124 E(NOE )=21.769 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1726.548 E(kin)=783.963 temperature=977.715 | | Etotal =942.585 grad(E)=105.713 E(BOND)=322.250 E(ANGL)=432.479 | | E(IMPR)=128.272 E(VDW )=17.313 E(CDIH)=18.475 E(NOE )=23.796 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1718.236 E(kin)=795.637 temperature=992.274 | | Etotal =922.599 grad(E)=105.703 E(BOND)=355.081 E(ANGL)=361.990 | | E(IMPR)=140.723 E(VDW )=15.898 E(CDIH)=15.812 E(NOE )=33.095 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1712.702 E(kin)=800.282 temperature=998.068 | | Etotal =912.419 grad(E)=106.734 E(BOND)=326.295 E(ANGL)=423.287 | | E(IMPR)=115.102 E(VDW )=15.466 E(CDIH)=13.021 E(NOE )=19.249 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1693.701 E(kin)=809.045 temperature=1008.997 | | Etotal =884.655 grad(E)=102.139 E(BOND)=308.424 E(ANGL)=416.744 | | E(IMPR)=107.722 E(VDW )=14.636 E(CDIH)=13.724 E(NOE )=23.405 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1696.641 E(kin)=796.583 temperature=993.454 | | Etotal =900.058 grad(E)=103.396 E(BOND)=292.243 E(ANGL)=438.356 | | E(IMPR)=117.467 E(VDW )=14.354 E(CDIH)=10.006 E(NOE )=27.632 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1691.041 E(kin)=834.648 temperature=1040.927 | | Etotal =856.393 grad(E)=98.876 E(BOND)=294.644 E(ANGL)=390.596 | | E(IMPR)=120.925 E(VDW )=14.449 E(CDIH)=11.511 E(NOE )=24.268 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1722.140 E(kin)=818.799 temperature=1021.161 | | Etotal =903.341 grad(E)=105.605 E(BOND)=306.649 E(ANGL)=393.169 | | E(IMPR)=155.368 E(VDW )=13.537 E(CDIH)=14.630 E(NOE )=19.987 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1677.318 E(kin)=843.264 temperature=1051.673 | | Etotal =834.054 grad(E)=98.141 E(BOND)=290.100 E(ANGL)=394.138 | | E(IMPR)=107.578 E(VDW )=13.278 E(CDIH)=13.703 E(NOE )=15.257 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1700.766 E(kin)=838.195 temperature=1045.350 | | Etotal =862.572 grad(E)=101.506 E(BOND)=274.175 E(ANGL)=420.672 | | E(IMPR)=117.553 E(VDW )=13.656 E(CDIH)=16.361 E(NOE )=20.155 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1678.954 E(kin)=799.998 temperature=997.714 | | Etotal =878.956 grad(E)=101.954 E(BOND)=354.418 E(ANGL)=390.527 | | E(IMPR)=90.292 E(VDW )=14.248 E(CDIH)=14.093 E(NOE )=15.378 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1699.184 E(kin)=822.933 temperature=1026.317 | | Etotal =876.250 grad(E)=101.862 E(BOND)=289.575 E(ANGL)=436.627 | | E(IMPR)=107.430 E(VDW )=15.187 E(CDIH)=11.299 E(NOE )=16.132 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1717.467 E(kin)=818.566 temperature=1020.871 | | Etotal =898.901 grad(E)=104.152 E(BOND)=289.549 E(ANGL)=427.867 | | E(IMPR)=131.488 E(VDW )=15.630 E(CDIH)=12.147 E(NOE )=22.220 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1684.819 E(kin)=805.492 temperature=1004.564 | | Etotal =879.327 grad(E)=101.335 E(BOND)=293.276 E(ANGL)=449.243 | | E(IMPR)=93.014 E(VDW )=15.901 E(CDIH)=11.845 E(NOE )=16.048 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1717.150 E(kin)=840.827 temperature=1048.632 | | Etotal =876.323 grad(E)=103.322 E(BOND)=274.825 E(ANGL)=443.485 | | E(IMPR)=112.482 E(VDW )=15.927 E(CDIH)=11.738 E(NOE )=17.867 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1711.469 E(kin)=801.834 temperature=1000.004 | | Etotal =909.635 grad(E)=103.600 E(BOND)=307.845 E(ANGL)=420.350 | | E(IMPR)=129.748 E(VDW )=16.724 E(CDIH)=12.985 E(NOE )=21.983 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1732.267 E(kin)=794.734 temperature=991.149 | | Etotal =937.532 grad(E)=108.991 E(BOND)=281.359 E(ANGL)=494.049 | | E(IMPR)=104.553 E(VDW )=18.288 E(CDIH)=12.387 E(NOE )=26.896 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1712.778 E(kin)=822.108 temperature=1025.287 | | Etotal =890.670 grad(E)=102.104 E(BOND)=310.189 E(ANGL)=425.399 | | E(IMPR)=104.954 E(VDW )=19.468 E(CDIH)=15.098 E(NOE )=15.562 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1716.781 E(kin)=752.900 temperature=938.976 | | Etotal =963.881 grad(E)=104.289 E(BOND)=304.449 E(ANGL)=474.124 | | E(IMPR)=131.808 E(VDW )=19.466 E(CDIH)=15.987 E(NOE )=18.047 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1723.061 E(kin)=757.501 temperature=944.713 | | Etotal =965.560 grad(E)=106.792 E(BOND)=322.670 E(ANGL)=459.974 | | E(IMPR)=134.395 E(VDW )=20.411 E(CDIH)=11.917 E(NOE )=16.194 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1720.591 E(kin)=768.292 temperature=958.172 | | Etotal =952.299 grad(E)=110.954 E(BOND)=295.227 E(ANGL)=486.261 | | E(IMPR)=112.334 E(VDW )=20.931 E(CDIH)=15.961 E(NOE )=21.584 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1712.952 E(kin)=771.137 temperature=961.720 | | Etotal =941.815 grad(E)=103.614 E(BOND)=282.953 E(ANGL)=458.784 | | E(IMPR)=147.394 E(VDW )=19.930 E(CDIH)=15.023 E(NOE )=17.731 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1724.410 E(kin)=796.637 temperature=993.522 | | Etotal =927.773 grad(E)=102.997 E(BOND)=323.745 E(ANGL)=432.171 | | E(IMPR)=114.922 E(VDW )=20.292 E(CDIH)=15.901 E(NOE )=20.741 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1699.924 E(kin)=864.797 temperature=1078.527 | | Etotal =835.128 grad(E)=98.403 E(BOND)=276.586 E(ANGL)=405.038 | | E(IMPR)=105.138 E(VDW )=19.512 E(CDIH)=13.151 E(NOE )=15.704 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1691.354 E(kin)=800.223 temperature=997.994 | | Etotal =891.130 grad(E)=100.464 E(BOND)=295.668 E(ANGL)=446.399 | | E(IMPR)=99.863 E(VDW )=20.241 E(CDIH)=13.024 E(NOE )=15.936 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1701.050 E(kin)=806.108 temperature=1005.333 | | Etotal =894.942 grad(E)=99.929 E(BOND)=294.502 E(ANGL)=423.530 | | E(IMPR)=114.914 E(VDW )=18.735 E(CDIH)=14.044 E(NOE )=29.217 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1693.227 E(kin)=780.797 temperature=973.767 | | Etotal =912.430 grad(E)=103.851 E(BOND)=319.092 E(ANGL)=432.141 | | E(IMPR)=111.395 E(VDW )=18.530 E(CDIH)=15.381 E(NOE )=15.891 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1712.399 E(kin)=764.262 temperature=953.145 | | Etotal =948.138 grad(E)=107.936 E(BOND)=308.678 E(ANGL)=445.644 | | E(IMPR)=129.949 E(VDW )=17.684 E(CDIH)=18.491 E(NOE )=27.692 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1708.532 E(kin)=782.886 temperature=976.372 | | Etotal =925.647 grad(E)=108.759 E(BOND)=319.080 E(ANGL)=433.504 | | E(IMPR)=120.722 E(VDW )=17.393 E(CDIH)=16.178 E(NOE )=18.770 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1715.431 E(kin)=765.858 temperature=955.136 | | Etotal =949.573 grad(E)=108.681 E(BOND)=337.767 E(ANGL)=416.960 | | E(IMPR)=140.663 E(VDW )=16.864 E(CDIH)=16.089 E(NOE )=21.229 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1733.963 E(kin)=733.752 temperature=915.095 | | Etotal =1000.211 grad(E)=112.742 E(BOND)=363.281 E(ANGL)=437.273 | | E(IMPR)=140.378 E(VDW )=15.277 E(CDIH)=13.778 E(NOE )=30.223 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1724.613 E(kin)=757.817 temperature=945.107 | | Etotal =966.796 grad(E)=110.569 E(BOND)=322.781 E(ANGL)=447.539 | | E(IMPR)=151.380 E(VDW )=16.633 E(CDIH)=13.609 E(NOE )=14.854 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1721.581 E(kin)=746.797 temperature=931.364 | | Etotal =974.784 grad(E)=111.727 E(BOND)=347.025 E(ANGL)=407.294 | | E(IMPR)=158.552 E(VDW )=16.979 E(CDIH)=19.862 E(NOE )=25.072 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1741.981 E(kin)=780.301 temperature=973.148 | | Etotal =961.680 grad(E)=112.218 E(BOND)=311.075 E(ANGL)=460.107 | | E(IMPR)=132.893 E(VDW )=18.311 E(CDIH)=20.817 E(NOE )=18.479 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1727.680 E(kin)=780.892 temperature=973.885 | | Etotal =946.788 grad(E)=109.222 E(BOND)=300.160 E(ANGL)=446.114 | | E(IMPR)=137.093 E(VDW )=17.228 E(CDIH)=20.382 E(NOE )=25.810 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1705.938 E(kin)=791.009 temperature=986.502 | | Etotal =914.930 grad(E)=106.708 E(BOND)=300.390 E(ANGL)=431.622 | | E(IMPR)=133.549 E(VDW )=16.248 E(CDIH)=15.590 E(NOE )=17.530 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1709.438 E(kin)=805.665 temperature=1004.781 | | Etotal =903.773 grad(E)=106.335 E(BOND)=296.687 E(ANGL)=435.964 | | E(IMPR)=121.839 E(VDW )=16.370 E(CDIH)=14.387 E(NOE )=18.527 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1698.986 E(kin)=807.234 temperature=1006.737 | | Etotal =891.752 grad(E)=103.542 E(BOND)=302.410 E(ANGL)=427.079 | | E(IMPR)=118.805 E(VDW )=16.725 E(CDIH)=13.537 E(NOE )=13.196 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1705.622 E(kin)=792.974 temperature=988.953 | | Etotal =912.648 grad(E)=104.924 E(BOND)=303.191 E(ANGL)=436.193 | | E(IMPR)=119.758 E(VDW )=17.119 E(CDIH)=14.678 E(NOE )=21.709 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1709.001 E(kin)=796.998 temperature=993.972 | | Etotal =912.002 grad(E)=102.288 E(BOND)=297.281 E(ANGL)=457.472 | | E(IMPR)=111.333 E(VDW )=17.250 E(CDIH)=14.823 E(NOE )=13.843 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1710.756 E(kin)=764.112 temperature=952.959 | | Etotal =946.643 grad(E)=104.973 E(BOND)=334.955 E(ANGL)=430.856 | | E(IMPR)=127.600 E(VDW )=17.463 E(CDIH)=18.440 E(NOE )=17.331 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1705.808 E(kin)=799.917 temperature=997.612 | | Etotal =905.892 grad(E)=103.085 E(BOND)=311.245 E(ANGL)=406.266 | | E(IMPR)=129.359 E(VDW )=17.784 E(CDIH)=17.167 E(NOE )=24.070 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1708.691 E(kin)=835.034 temperature=1041.408 | | Etotal =873.657 grad(E)=100.297 E(BOND)=318.797 E(ANGL)=385.056 | | E(IMPR)=113.111 E(VDW )=16.418 E(CDIH)=15.750 E(NOE )=24.524 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1726.704 E(kin)=818.332 temperature=1020.579 | | Etotal =908.372 grad(E)=103.618 E(BOND)=308.346 E(ANGL)=434.726 | | E(IMPR)=103.721 E(VDW )=15.921 E(CDIH)=22.547 E(NOE )=23.110 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1719.914 E(kin)=783.681 temperature=977.364 | | Etotal =936.233 grad(E)=105.178 E(BOND)=343.358 E(ANGL)=406.021 | | E(IMPR)=130.688 E(VDW )=14.910 E(CDIH)=15.823 E(NOE )=25.435 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1710.446 E(kin)=775.042 temperature=966.590 | | Etotal =935.404 grad(E)=104.872 E(BOND)=354.011 E(ANGL)=422.936 | | E(IMPR)=112.089 E(VDW )=15.132 E(CDIH)=14.835 E(NOE )=16.402 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1719.021 E(kin)=801.254 temperature=999.279 | | Etotal =917.767 grad(E)=104.862 E(BOND)=322.867 E(ANGL)=409.293 | | E(IMPR)=130.825 E(VDW )=16.010 E(CDIH)=18.271 E(NOE )=20.501 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1727.897 E(kin)=769.302 temperature=959.431 | | Etotal =958.595 grad(E)=112.448 E(BOND)=285.606 E(ANGL)=471.293 | | E(IMPR)=140.994 E(VDW )=16.526 E(CDIH)=19.487 E(NOE )=24.690 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1718.878 E(kin)=775.049 temperature=966.598 | | Etotal =943.829 grad(E)=107.371 E(BOND)=292.013 E(ANGL)=447.501 | | E(IMPR)=152.675 E(VDW )=16.488 E(CDIH)=17.532 E(NOE )=17.620 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1706.205 E(kin)=818.705 temperature=1021.044 | | Etotal =887.500 grad(E)=99.953 E(BOND)=284.572 E(ANGL)=409.470 | | E(IMPR)=132.374 E(VDW )=15.927 E(CDIH)=22.030 E(NOE )=23.127 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1729.743 E(kin)=806.150 temperature=1005.386 | | Etotal =923.592 grad(E)=106.809 E(BOND)=293.422 E(ANGL)=461.824 | | E(IMPR)=115.420 E(VDW )=15.595 E(CDIH)=18.845 E(NOE )=18.486 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1702.279 E(kin)=856.135 temperature=1067.724 | | Etotal =846.144 grad(E)=100.388 E(BOND)=297.565 E(ANGL)=389.038 | | E(IMPR)=104.461 E(VDW )=14.569 E(CDIH)=12.447 E(NOE )=28.064 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1716.111 E(kin)=794.948 temperature=991.416 | | Etotal =921.162 grad(E)=108.195 E(BOND)=259.808 E(ANGL)=458.160 | | E(IMPR)=155.485 E(VDW )=16.353 E(CDIH)=14.544 E(NOE )=16.811 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1736.171 E(kin)=779.409 temperature=972.036 | | Etotal =956.762 grad(E)=109.144 E(BOND)=277.562 E(ANGL)=492.625 | | E(IMPR)=136.452 E(VDW )=15.614 E(CDIH)=16.634 E(NOE )=17.875 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1717.680 E(kin)=758.605 temperature=946.090 | | Etotal =959.075 grad(E)=108.025 E(BOND)=348.624 E(ANGL)=439.552 | | E(IMPR)=120.806 E(VDW )=17.291 E(CDIH)=14.649 E(NOE )=18.154 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1717.184 E(kin)=806.430 temperature=1005.735 | | Etotal =910.754 grad(E)=106.796 E(BOND)=287.404 E(ANGL)=429.230 | | E(IMPR)=141.597 E(VDW )=18.323 E(CDIH)=17.189 E(NOE )=17.009 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1725.389 E(kin)=820.835 temperature=1023.700 | | Etotal =904.554 grad(E)=106.488 E(BOND)=314.942 E(ANGL)=393.101 | | E(IMPR)=129.243 E(VDW )=18.576 E(CDIH)=24.258 E(NOE )=24.434 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1699.837 E(kin)=804.435 temperature=1003.247 | | Etotal =895.402 grad(E)=100.077 E(BOND)=325.169 E(ANGL)=385.419 | | E(IMPR)=123.915 E(VDW )=19.152 E(CDIH)=25.126 E(NOE )=16.622 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1725.236 E(kin)=799.951 temperature=997.655 | | Etotal =925.285 grad(E)=106.507 E(BOND)=321.274 E(ANGL)=427.484 | | E(IMPR)=122.989 E(VDW )=19.393 E(CDIH)=18.819 E(NOE )=15.326 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1713.670 E(kin)=794.514 temperature=990.874 | | Etotal =919.156 grad(E)=105.661 E(BOND)=278.568 E(ANGL)=467.347 | | E(IMPR)=112.885 E(VDW )=16.866 E(CDIH)=21.289 E(NOE )=22.202 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1716.541 E(kin)=804.418 temperature=1003.226 | | Etotal =912.123 grad(E)=107.574 E(BOND)=325.223 E(ANGL)=406.882 | | E(IMPR)=118.659 E(VDW )=17.270 E(CDIH)=22.149 E(NOE )=21.939 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1704.334 E(kin)=785.212 temperature=979.273 | | Etotal =919.122 grad(E)=104.411 E(BOND)=325.482 E(ANGL)=412.284 | | E(IMPR)=127.620 E(VDW )=16.010 E(CDIH)=17.359 E(NOE )=20.368 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1712.943 E(kin)=727.091 temperature=906.788 | | Etotal =985.852 grad(E)=109.536 E(BOND)=327.851 E(ANGL)=467.897 | | E(IMPR)=131.609 E(VDW )=16.174 E(CDIH)=19.005 E(NOE )=23.315 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1714.840 E(kin)=810.491 temperature=1010.799 | | Etotal =904.350 grad(E)=106.801 E(BOND)=306.623 E(ANGL)=410.825 | | E(IMPR)=115.630 E(VDW )=14.401 E(CDIH)=20.626 E(NOE )=36.244 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2441.450 E(kin)=830.109 temperature=1035.266 | | Etotal =1611.341 grad(E)=113.819 E(BOND)=340.450 E(ANGL)=382.625 | | E(IMPR)=112.312 E(VDW )=8.855 E(CDIH)=740.932 E(NOE )=26.166 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1567.141 E(kin)=757.771 temperature=945.050 | | Etotal =809.370 grad(E)=85.000 E(BOND)=225.209 E(ANGL)=348.092 | | E(IMPR)=75.721 E(VDW )=9.256 E(CDIH)=20.888 E(NOE )=130.203 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994790 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1570.181 E(kin)=757.771 temperature=945.050 | | Etotal =812.410 grad(E)=85.001 E(BOND)=225.209 E(ANGL)=348.092 | | E(IMPR)=75.721 E(VDW )=12.296 E(CDIH)=20.888 E(NOE )=130.203 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1544.819 E(kin)=702.980 temperature=876.718 | | Etotal =841.838 grad(E)=88.728 E(BOND)=236.805 E(ANGL)=353.771 | | E(IMPR)=91.552 E(VDW )=14.954 E(CDIH)=75.889 E(NOE )=68.867 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974131 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1549.749 E(kin)=702.980 temperature=876.718 | | Etotal =846.769 grad(E)=88.730 E(BOND)=236.805 E(ANGL)=353.771 | | E(IMPR)=91.552 E(VDW )=19.885 E(CDIH)=75.889 E(NOE )=68.867 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1451.516 E(kin)=656.322 temperature=818.528 | | Etotal =795.194 grad(E)=85.026 E(BOND)=231.008 E(ANGL)=376.813 | | E(IMPR)=80.441 E(VDW )=11.976 E(CDIH)=32.109 E(NOE )=62.847 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962974 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1455.194 E(kin)=656.322 temperature=818.528 | | Etotal =798.873 grad(E)=85.030 E(BOND)=231.008 E(ANGL)=376.813 | | E(IMPR)=80.441 E(VDW )=15.654 E(CDIH)=32.109 E(NOE )=62.847 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1477.659 E(kin)=634.458 temperature=791.261 | | Etotal =843.201 grad(E)=84.705 E(BOND)=232.771 E(ANGL)=354.445 | | E(IMPR)=101.383 E(VDW )=31.325 E(CDIH)=35.922 E(NOE )=87.354 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989077 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1488.462 E(kin)=634.458 temperature=791.261 | | Etotal =854.004 grad(E)=84.715 E(BOND)=232.771 E(ANGL)=354.445 | | E(IMPR)=101.383 E(VDW )=42.128 E(CDIH)=35.922 E(NOE )=87.354 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1310.009 E(kin)=620.383 temperature=773.707 | | Etotal =689.626 grad(E)=81.920 E(BOND)=191.191 E(ANGL)=307.357 | | E(IMPR)=79.834 E(VDW )=20.189 E(CDIH)=33.983 E(NOE )=57.073 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03161 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1316.075 E(kin)=620.383 temperature=773.707 | | Etotal =695.692 grad(E)=81.925 E(BOND)=191.191 E(ANGL)=307.357 | | E(IMPR)=79.834 E(VDW )=26.255 E(CDIH)=33.983 E(NOE )=57.073 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1203.877 E(kin)=543.977 temperature=678.418 | | Etotal =659.900 grad(E)=76.432 E(BOND)=200.076 E(ANGL)=264.809 | | E(IMPR)=70.685 E(VDW )=25.182 E(CDIH)=12.144 E(NOE )=87.003 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969169 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1211.484 E(kin)=543.977 temperature=678.418 | | Etotal =667.507 grad(E)=76.443 E(BOND)=200.076 E(ANGL)=264.809 | | E(IMPR)=70.685 E(VDW )=32.789 E(CDIH)=12.144 E(NOE )=87.003 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1186.151 E(kin)=498.176 temperature=621.298 | | Etotal =687.975 grad(E)=83.254 E(BOND)=184.252 E(ANGL)=311.238 | | E(IMPR)=78.890 E(VDW )=27.879 E(CDIH)=34.370 E(NOE )=51.346 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.955843 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1194.446 E(kin)=498.176 temperature=621.298 | | Etotal =696.270 grad(E)=83.245 E(BOND)=184.252 E(ANGL)=311.238 | | E(IMPR)=78.890 E(VDW )=36.175 E(CDIH)=34.370 E(NOE )=51.346 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1065.245 E(kin)=500.817 temperature=624.591 | | Etotal =564.428 grad(E)=73.383 E(BOND)=164.695 E(ANGL)=238.053 | | E(IMPR)=54.633 E(VDW )=35.740 E(CDIH)=22.242 E(NOE )=49.066 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04098 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1075.732 E(kin)=500.817 temperature=624.591 | | Etotal =574.915 grad(E)=73.385 E(BOND)=164.695 E(ANGL)=238.053 | | E(IMPR)=54.633 E(VDW )=46.227 E(CDIH)=22.242 E(NOE )=49.066 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=993.008 E(kin)=457.288 temperature=570.305 | | Etotal =535.719 grad(E)=69.250 E(BOND)=153.595 E(ANGL)=218.764 | | E(IMPR)=53.654 E(VDW )=25.645 E(CDIH)=9.903 E(NOE )=74.159 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03692 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=999.286 E(kin)=457.288 temperature=570.305 | | Etotal =541.997 grad(E)=69.251 E(BOND)=153.595 E(ANGL)=218.764 | | E(IMPR)=53.654 E(VDW )=31.923 E(CDIH)=9.903 E(NOE )=74.159 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=904.212 E(kin)=389.843 temperature=486.191 | | Etotal =514.369 grad(E)=66.785 E(BOND)=142.641 E(ANGL)=209.087 | | E(IMPR)=60.328 E(VDW )=30.524 E(CDIH)=14.163 E(NOE )=57.625 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972382 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=911.221 E(kin)=389.843 temperature=486.191 | | Etotal =521.378 grad(E)=66.808 E(BOND)=142.641 E(ANGL)=209.087 | | E(IMPR)=60.328 E(VDW )=37.534 E(CDIH)=14.163 E(NOE )=57.625 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=847.200 E(kin)=362.122 temperature=451.619 | | Etotal =485.078 grad(E)=67.925 E(BOND)=137.626 E(ANGL)=201.916 | | E(IMPR)=45.885 E(VDW )=30.273 E(CDIH)=14.959 E(NOE )=54.420 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00360 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=853.261 E(kin)=362.122 temperature=451.619 | | Etotal =491.139 grad(E)=67.932 E(BOND)=137.626 E(ANGL)=201.916 | | E(IMPR)=45.885 E(VDW )=36.333 E(CDIH)=14.959 E(NOE )=54.420 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=765.232 E(kin)=320.954 temperature=400.276 | | Etotal =444.278 grad(E)=62.859 E(BOND)=124.131 E(ANGL)=170.041 | | E(IMPR)=47.876 E(VDW )=20.352 E(CDIH)=24.245 E(NOE )=57.632 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00069 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=768.338 E(kin)=320.954 temperature=400.276 | | Etotal =447.384 grad(E)=62.887 E(BOND)=124.131 E(ANGL)=170.041 | | E(IMPR)=47.876 E(VDW )=23.458 E(CDIH)=24.245 E(NOE )=57.632 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=667.441 E(kin)=282.018 temperature=351.717 | | Etotal =385.423 grad(E)=58.860 E(BOND)=91.772 E(ANGL)=154.426 | | E(IMPR)=47.419 E(VDW )=19.446 E(CDIH)=16.229 E(NOE )=56.130 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00491 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=670.623 E(kin)=282.018 temperature=351.717 | | Etotal =388.605 grad(E)=58.874 E(BOND)=91.772 E(ANGL)=154.426 | | E(IMPR)=47.419 E(VDW )=22.629 E(CDIH)=16.229 E(NOE )=56.130 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=595.782 E(kin)=241.263 temperature=300.890 | | Etotal =354.519 grad(E)=56.197 E(BOND)=95.521 E(ANGL)=134.194 | | E(IMPR)=32.288 E(VDW )=28.529 E(CDIH)=16.506 E(NOE )=47.481 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00297 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=600.156 E(kin)=241.263 temperature=300.890 | | Etotal =358.893 grad(E)=56.223 E(BOND)=95.521 E(ANGL)=134.194 | | E(IMPR)=32.288 E(VDW )=32.903 E(CDIH)=16.506 E(NOE )=47.481 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=510.214 E(kin)=198.129 temperature=247.096 | | Etotal =312.085 grad(E)=50.661 E(BOND)=75.451 E(ANGL)=116.415 | | E(IMPR)=29.198 E(VDW )=19.575 E(CDIH)=17.809 E(NOE )=53.637 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988382 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=511.353 E(kin)=198.129 temperature=247.096 | | Etotal =313.224 grad(E)=50.694 E(BOND)=75.451 E(ANGL)=116.415 | | E(IMPR)=29.198 E(VDW )=20.715 E(CDIH)=17.809 E(NOE )=53.637 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=425.772 E(kin)=166.125 temperature=207.183 | | Etotal =259.647 grad(E)=46.037 E(BOND)=63.670 E(ANGL)=93.638 | | E(IMPR)=24.342 E(VDW )=7.193 E(CDIH)=8.307 E(NOE )=62.497 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03591 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=424.332 E(kin)=166.125 temperature=207.183 | | Etotal =258.207 grad(E)=46.055 E(BOND)=63.670 E(ANGL)=93.638 | | E(IMPR)=24.342 E(VDW )=5.753 E(CDIH)=8.307 E(NOE )=62.497 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=346.211 E(kin)=121.305 temperature=151.285 | | Etotal =224.905 grad(E)=40.349 E(BOND)=51.195 E(ANGL)=77.662 | | E(IMPR)=15.533 E(VDW )=5.068 E(CDIH)=11.717 E(NOE )=63.730 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00857 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=344.762 E(kin)=121.305 temperature=151.285 | | Etotal =223.456 grad(E)=40.347 E(BOND)=51.195 E(ANGL)=77.662 | | E(IMPR)=15.533 E(VDW )=3.619 E(CDIH)=11.717 E(NOE )=63.730 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=261.221 E(kin)=82.807 temperature=103.272 | | Etotal =178.414 grad(E)=34.081 E(BOND)=28.850 E(ANGL)=60.081 | | E(IMPR)=13.819 E(VDW )=3.939 E(CDIH)=12.702 E(NOE )=59.023 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03272 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =126.402 grad(E)=2.986 E(BOND)=4.241 E(ANGL)=21.017 | | E(IMPR)=4.477 E(VDW )=26.445 E(CDIH)=12.535 E(NOE )=57.686 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =122.084 grad(E)=1.851 E(BOND)=4.197 E(ANGL)=20.505 | | E(IMPR)=3.720 E(VDW )=23.460 E(CDIH)=11.144 E(NOE )=59.058 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =120.068 grad(E)=1.412 E(BOND)=4.287 E(ANGL)=20.396 | | E(IMPR)=3.513 E(VDW )=21.650 E(CDIH)=10.582 E(NOE )=59.640 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =117.957 grad(E)=1.183 E(BOND)=4.042 E(ANGL)=19.576 | | E(IMPR)=3.413 E(VDW )=19.769 E(CDIH)=10.756 E(NOE )=60.401 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =116.264 grad(E)=1.449 E(BOND)=3.898 E(ANGL)=19.711 | | E(IMPR)=3.407 E(VDW )=18.585 E(CDIH)=11.151 E(NOE )=59.513 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =115.025 grad(E)=1.235 E(BOND)=3.791 E(ANGL)=19.148 | | E(IMPR)=3.465 E(VDW )=18.017 E(CDIH)=10.998 E(NOE )=59.606 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =114.321 grad(E)=0.976 E(BOND)=3.735 E(ANGL)=18.586 | | E(IMPR)=3.445 E(VDW )=17.701 E(CDIH)=11.203 E(NOE )=59.651 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =113.766 grad(E)=0.625 E(BOND)=3.853 E(ANGL)=18.376 | | E(IMPR)=3.382 E(VDW )=17.556 E(CDIH)=11.269 E(NOE )=59.331 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =113.389 grad(E)=0.632 E(BOND)=3.750 E(ANGL)=18.129 | | E(IMPR)=3.294 E(VDW )=17.473 E(CDIH)=11.245 E(NOE )=59.498 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =112.995 grad(E)=0.750 E(BOND)=3.645 E(ANGL)=18.034 | | E(IMPR)=3.208 E(VDW )=17.440 E(CDIH)=11.341 E(NOE )=59.327 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =112.767 grad(E)=0.482 E(BOND)=3.627 E(ANGL)=17.797 | | E(IMPR)=3.323 E(VDW )=17.432 E(CDIH)=11.389 E(NOE )=59.198 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =112.595 grad(E)=0.517 E(BOND)=3.655 E(ANGL)=17.848 | | E(IMPR)=3.288 E(VDW )=17.236 E(CDIH)=11.161 E(NOE )=59.407 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =112.446 grad(E)=0.491 E(BOND)=3.641 E(ANGL)=18.067 | | E(IMPR)=3.281 E(VDW )=17.361 E(CDIH)=10.929 E(NOE )=59.167 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =112.281 grad(E)=0.555 E(BOND)=3.658 E(ANGL)=17.979 | | E(IMPR)=3.280 E(VDW )=17.271 E(CDIH)=11.060 E(NOE )=59.033 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =112.043 grad(E)=0.538 E(BOND)=3.588 E(ANGL)=18.019 | | E(IMPR)=3.443 E(VDW )=17.051 E(CDIH)=10.995 E(NOE )=58.947 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =111.837 grad(E)=0.579 E(BOND)=3.526 E(ANGL)=18.062 | | E(IMPR)=3.420 E(VDW )=16.969 E(CDIH)=10.887 E(NOE )=58.972 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.646 grad(E)=0.495 E(BOND)=3.576 E(ANGL)=18.150 | | E(IMPR)=3.417 E(VDW )=16.848 E(CDIH)=10.575 E(NOE )=59.080 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =111.402 grad(E)=0.419 E(BOND)=3.685 E(ANGL)=18.282 | | E(IMPR)=3.414 E(VDW )=16.870 E(CDIH)=10.247 E(NOE )=58.905 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =111.094 grad(E)=0.652 E(BOND)=3.610 E(ANGL)=18.394 | | E(IMPR)=3.391 E(VDW )=16.521 E(CDIH)=10.167 E(NOE )=59.012 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =110.717 grad(E)=0.666 E(BOND)=3.465 E(ANGL)=18.268 | | E(IMPR)=3.296 E(VDW )=16.349 E(CDIH)=10.246 E(NOE )=59.092 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =110.466 grad(E)=0.539 E(BOND)=3.387 E(ANGL)=18.091 | | E(IMPR)=3.256 E(VDW )=16.648 E(CDIH)=10.080 E(NOE )=59.004 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.228 grad(E)=0.456 E(BOND)=3.544 E(ANGL)=17.939 | | E(IMPR)=3.316 E(VDW )=16.466 E(CDIH)=9.858 E(NOE )=59.105 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =110.050 grad(E)=0.458 E(BOND)=3.554 E(ANGL)=17.828 | | E(IMPR)=3.269 E(VDW )=16.211 E(CDIH)=9.864 E(NOE )=59.324 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =109.821 grad(E)=0.486 E(BOND)=3.467 E(ANGL)=17.476 | | E(IMPR)=3.256 E(VDW )=16.098 E(CDIH)=10.205 E(NOE )=59.319 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =109.619 grad(E)=0.472 E(BOND)=3.379 E(ANGL)=17.476 | | E(IMPR)=3.197 E(VDW )=16.143 E(CDIH)=10.273 E(NOE )=59.151 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =109.394 grad(E)=0.492 E(BOND)=3.430 E(ANGL)=17.495 | | E(IMPR)=3.135 E(VDW )=15.837 E(CDIH)=10.209 E(NOE )=59.288 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =109.181 grad(E)=0.542 E(BOND)=3.645 E(ANGL)=17.455 | | E(IMPR)=3.180 E(VDW )=15.389 E(CDIH)=10.328 E(NOE )=59.184 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =108.974 grad(E)=0.397 E(BOND)=3.778 E(ANGL)=17.351 | | E(IMPR)=3.181 E(VDW )=15.403 E(CDIH)=10.676 E(NOE )=58.584 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =108.847 grad(E)=0.396 E(BOND)=3.770 E(ANGL)=17.167 | | E(IMPR)=3.192 E(VDW )=15.394 E(CDIH)=10.947 E(NOE )=58.377 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =108.614 grad(E)=0.742 E(BOND)=3.683 E(ANGL)=17.248 | | E(IMPR)=3.164 E(VDW )=15.252 E(CDIH)=11.101 E(NOE )=58.166 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =108.436 grad(E)=0.418 E(BOND)=3.631 E(ANGL)=17.271 | | E(IMPR)=3.158 E(VDW )=15.283 E(CDIH)=11.029 E(NOE )=58.064 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =108.326 grad(E)=0.207 E(BOND)=3.587 E(ANGL)=17.431 | | E(IMPR)=3.257 E(VDW )=15.181 E(CDIH)=11.005 E(NOE )=57.866 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =108.252 grad(E)=0.273 E(BOND)=3.515 E(ANGL)=17.533 | | E(IMPR)=3.276 E(VDW )=15.175 E(CDIH)=10.980 E(NOE )=57.774 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =108.188 grad(E)=0.222 E(BOND)=3.478 E(ANGL)=17.495 | | E(IMPR)=3.296 E(VDW )=15.149 E(CDIH)=10.978 E(NOE )=57.792 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =108.140 grad(E)=0.253 E(BOND)=3.474 E(ANGL)=17.558 | | E(IMPR)=3.310 E(VDW )=15.044 E(CDIH)=10.972 E(NOE )=57.781 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =108.084 grad(E)=0.309 E(BOND)=3.491 E(ANGL)=17.622 | | E(IMPR)=3.283 E(VDW )=14.913 E(CDIH)=10.876 E(NOE )=57.899 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =108.028 grad(E)=0.276 E(BOND)=3.460 E(ANGL)=17.612 | | E(IMPR)=3.264 E(VDW )=14.863 E(CDIH)=10.868 E(NOE )=57.960 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =107.979 grad(E)=0.222 E(BOND)=3.412 E(ANGL)=17.616 | | E(IMPR)=3.242 E(VDW )=14.900 E(CDIH)=10.898 E(NOE )=57.910 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =107.946 grad(E)=0.200 E(BOND)=3.366 E(ANGL)=17.509 | | E(IMPR)=3.274 E(VDW )=14.942 E(CDIH)=10.818 E(NOE )=58.037 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =107.911 grad(E)=0.221 E(BOND)=3.380 E(ANGL)=17.500 | | E(IMPR)=3.239 E(VDW )=14.955 E(CDIH)=10.732 E(NOE )=58.105 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.106 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.106 E(NOE)= 42.783 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.849230E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.517 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.548 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.151 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.611 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.709 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.70918 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.352525E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.481 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.481299 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.386 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.385641 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_64.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_64.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 65.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.206512030E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.05600 -0.10591 -0.03356 ang. mom. [amu A/ps] : -12938.72666 -60246.06395 81271.61680 kin. ener. [Kcal/mol] : 0.49762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1556.479 E(kin)=776.950 temperature=968.970 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1993.225 E(kin)=791.101 temperature=986.618 | | Etotal =1202.124 grad(E)=59.825 E(BOND)=212.492 E(ANGL)=388.806 | | E(IMPR)=120.728 E(VDW )=11.756 E(CDIH)=150.101 E(NOE )=318.241 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1925.638 E(kin)=829.294 temperature=1034.249 | | Etotal =1096.344 grad(E)=56.527 E(BOND)=191.767 E(ANGL)=353.263 | | E(IMPR)=98.753 E(VDW )=13.746 E(CDIH)=136.303 E(NOE )=302.511 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1867.165 E(kin)=837.695 temperature=1044.727 | | Etotal =1029.469 grad(E)=57.247 E(BOND)=195.348 E(ANGL)=349.119 | | E(IMPR)=87.057 E(VDW )=15.339 E(CDIH)=100.084 E(NOE )=282.521 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1782.717 E(kin)=778.328 temperature=970.688 | | Etotal =1004.388 grad(E)=57.411 E(BOND)=216.891 E(ANGL)=357.715 | | E(IMPR)=92.437 E(VDW )=20.663 E(CDIH)=84.495 E(NOE )=232.186 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1746.950 E(kin)=799.607 temperature=997.225 | | Etotal =947.344 grad(E)=55.735 E(BOND)=186.939 E(ANGL)=342.327 | | E(IMPR)=97.677 E(VDW )=21.606 E(CDIH)=87.609 E(NOE )=211.186 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1690.044 E(kin)=775.939 temperature=967.708 | | Etotal =914.106 grad(E)=53.251 E(BOND)=180.700 E(ANGL)=363.182 | | E(IMPR)=76.739 E(VDW )=23.348 E(CDIH)=81.120 E(NOE )=189.016 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1625.445 E(kin)=807.391 temperature=1006.934 | | Etotal =818.054 grad(E)=54.013 E(BOND)=183.102 E(ANGL)=290.588 | | E(IMPR)=81.264 E(VDW )=21.281 E(CDIH)=72.140 E(NOE )=169.679 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1624.546 E(kin)=798.960 temperature=996.418 | | Etotal =825.586 grad(E)=54.779 E(BOND)=206.480 E(ANGL)=316.199 | | E(IMPR)=59.321 E(VDW )=19.475 E(CDIH)=63.465 E(NOE )=160.646 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1597.570 E(kin)=778.555 temperature=970.971 | | Etotal =819.015 grad(E)=56.755 E(BOND)=208.915 E(ANGL)=338.087 | | E(IMPR)=83.815 E(VDW )=18.112 E(CDIH)=73.415 E(NOE )=96.672 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1585.589 E(kin)=803.982 temperature=1002.682 | | Etotal =781.607 grad(E)=53.433 E(BOND)=187.352 E(ANGL)=301.994 | | E(IMPR)=114.835 E(VDW )=17.225 E(CDIH)=83.403 E(NOE )=76.798 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1548.931 E(kin)=779.355 temperature=971.969 | | Etotal =769.575 grad(E)=51.134 E(BOND)=188.854 E(ANGL)=329.903 | | E(IMPR)=98.293 E(VDW )=16.759 E(CDIH)=70.855 E(NOE )=64.911 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1538.820 E(kin)=804.283 temperature=1003.058 | | Etotal =734.537 grad(E)=50.417 E(BOND)=189.615 E(ANGL)=309.497 | | E(IMPR)=78.301 E(VDW )=19.264 E(CDIH)=62.578 E(NOE )=75.281 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1566.407 E(kin)=792.602 temperature=988.489 | | Etotal =773.805 grad(E)=53.769 E(BOND)=189.855 E(ANGL)=327.657 | | E(IMPR)=92.908 E(VDW )=20.803 E(CDIH)=64.482 E(NOE )=78.101 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1578.508 E(kin)=791.109 temperature=986.628 | | Etotal =787.399 grad(E)=52.833 E(BOND)=166.132 E(ANGL)=371.961 | | E(IMPR)=95.117 E(VDW )=20.812 E(CDIH)=67.872 E(NOE )=65.506 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1619.304 E(kin)=849.799 temperature=1059.822 | | Etotal =769.505 grad(E)=53.461 E(BOND)=184.262 E(ANGL)=320.068 | | E(IMPR)=77.336 E(VDW )=22.214 E(CDIH)=74.447 E(NOE )=91.178 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1582.341 E(kin)=764.420 temperature=953.342 | | Etotal =817.922 grad(E)=54.400 E(BOND)=188.051 E(ANGL)=318.290 | | E(IMPR)=122.909 E(VDW )=22.355 E(CDIH)=96.816 E(NOE )=69.501 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1573.822 E(kin)=783.705 temperature=977.393 | | Etotal =790.118 grad(E)=53.292 E(BOND)=186.134 E(ANGL)=324.114 | | E(IMPR)=94.948 E(VDW )=24.782 E(CDIH)=80.389 E(NOE )=79.752 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1568.507 E(kin)=846.115 temperature=1055.228 | | Etotal =722.392 grad(E)=52.098 E(BOND)=153.832 E(ANGL)=325.209 | | E(IMPR)=97.858 E(VDW )=23.058 E(CDIH)=60.814 E(NOE )=61.621 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1586.900 E(kin)=794.189 temperature=990.469 | | Etotal =792.711 grad(E)=55.590 E(BOND)=199.098 E(ANGL)=353.539 | | E(IMPR)=81.489 E(VDW )=21.372 E(CDIH)=80.553 E(NOE )=56.660 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1616.748 E(kin)=775.930 temperature=967.697 | | Etotal =840.819 grad(E)=55.380 E(BOND)=203.169 E(ANGL)=354.635 | | E(IMPR)=113.639 E(VDW )=22.687 E(CDIH)=85.676 E(NOE )=61.013 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1584.832 E(kin)=799.292 temperature=996.833 | | Etotal =785.540 grad(E)=55.135 E(BOND)=198.391 E(ANGL)=366.725 | | E(IMPR)=90.519 E(VDW )=26.272 E(CDIH)=73.660 E(NOE )=29.973 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1541.979 E(kin)=764.996 temperature=954.061 | | Etotal =776.983 grad(E)=53.407 E(BOND)=170.074 E(ANGL)=385.995 | | E(IMPR)=85.618 E(VDW )=27.280 E(CDIH)=88.982 E(NOE )=19.035 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1552.000 E(kin)=787.772 temperature=982.465 | | Etotal =764.229 grad(E)=55.662 E(BOND)=197.121 E(ANGL)=343.070 | | E(IMPR)=77.540 E(VDW )=27.363 E(CDIH)=90.653 E(NOE )=28.483 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1535.813 E(kin)=816.302 temperature=1018.046 | | Etotal =719.512 grad(E)=54.094 E(BOND)=201.473 E(ANGL)=346.752 | | E(IMPR)=59.885 E(VDW )=22.795 E(CDIH)=65.296 E(NOE )=23.311 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1501.212 E(kin)=815.268 temperature=1016.758 | | Etotal =685.944 grad(E)=54.005 E(BOND)=187.920 E(ANGL)=308.288 | | E(IMPR)=72.450 E(VDW )=18.869 E(CDIH)=68.839 E(NOE )=29.577 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1519.384 E(kin)=805.334 temperature=1004.368 | | Etotal =714.051 grad(E)=51.350 E(BOND)=155.621 E(ANGL)=346.015 | | E(IMPR)=72.431 E(VDW )=17.849 E(CDIH)=81.230 E(NOE )=40.904 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1558.281 E(kin)=821.209 temperature=1024.166 | | Etotal =737.073 grad(E)=51.803 E(BOND)=194.691 E(ANGL)=312.058 | | E(IMPR)=99.785 E(VDW )=17.433 E(CDIH)=77.171 E(NOE )=35.936 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1491.009 E(kin)=788.197 temperature=982.996 | | Etotal =702.812 grad(E)=53.756 E(BOND)=188.779 E(ANGL)=321.540 | | E(IMPR)=90.060 E(VDW )=18.143 E(CDIH)=54.070 E(NOE )=30.220 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1482.222 E(kin)=833.419 temperature=1039.394 | | Etotal =648.803 grad(E)=51.143 E(BOND)=184.386 E(ANGL)=284.723 | | E(IMPR)=87.817 E(VDW )=19.032 E(CDIH)=63.495 E(NOE )=9.349 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1516.821 E(kin)=829.087 temperature=1033.992 | | Etotal =687.734 grad(E)=53.057 E(BOND)=184.743 E(ANGL)=305.077 | | E(IMPR)=72.900 E(VDW )=22.318 E(CDIH)=87.041 E(NOE )=15.655 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1504.143 E(kin)=806.152 temperature=1005.388 | | Etotal =697.991 grad(E)=53.072 E(BOND)=194.065 E(ANGL)=319.163 | | E(IMPR)=68.283 E(VDW )=25.936 E(CDIH)=78.869 E(NOE )=11.674 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1529.991 E(kin)=801.469 temperature=999.548 | | Etotal =728.522 grad(E)=53.823 E(BOND)=210.584 E(ANGL)=302.205 | | E(IMPR)=95.482 E(VDW )=29.065 E(CDIH)=70.530 E(NOE )=20.656 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1556.952 E(kin)=869.522 temperature=1084.420 | | Etotal =687.430 grad(E)=52.534 E(BOND)=182.590 E(ANGL)=300.819 | | E(IMPR)=81.838 E(VDW )=30.073 E(CDIH)=69.567 E(NOE )=22.541 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1536.012 E(kin)=814.414 temperature=1015.693 | | Etotal =721.598 grad(E)=55.028 E(BOND)=165.986 E(ANGL)=347.320 | | E(IMPR)=96.350 E(VDW )=26.566 E(CDIH)=60.349 E(NOE )=25.026 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1520.713 E(kin)=791.847 temperature=987.548 | | Etotal =728.867 grad(E)=53.978 E(BOND)=173.766 E(ANGL)=353.763 | | E(IMPR)=76.228 E(VDW )=25.803 E(CDIH)=77.571 E(NOE )=21.735 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1560.706 E(kin)=775.156 temperature=966.732 | | Etotal =785.549 grad(E)=57.219 E(BOND)=217.523 E(ANGL)=363.161 | | E(IMPR)=92.924 E(VDW )=26.359 E(CDIH)=62.006 E(NOE )=23.577 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1548.498 E(kin)=809.986 temperature=1010.170 | | Etotal =738.511 grad(E)=56.457 E(BOND)=208.938 E(ANGL)=335.808 | | E(IMPR)=86.580 E(VDW )=27.396 E(CDIH)=52.737 E(NOE )=27.052 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1559.475 E(kin)=765.464 temperature=954.644 | | Etotal =794.012 grad(E)=55.114 E(BOND)=188.382 E(ANGL)=404.739 | | E(IMPR)=73.800 E(VDW )=24.839 E(CDIH)=71.552 E(NOE )=30.700 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1521.918 E(kin)=796.199 temperature=992.975 | | Etotal =725.719 grad(E)=55.825 E(BOND)=188.904 E(ANGL)=340.879 | | E(IMPR)=102.650 E(VDW )=24.273 E(CDIH)=48.353 E(NOE )=20.660 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1555.185 E(kin)=768.751 temperature=958.744 | | Etotal =786.434 grad(E)=56.846 E(BOND)=204.296 E(ANGL)=371.084 | | E(IMPR)=83.606 E(VDW )=29.487 E(CDIH)=69.411 E(NOE )=28.550 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1530.804 E(kin)=795.264 temperature=991.809 | | Etotal =735.540 grad(E)=54.633 E(BOND)=174.546 E(ANGL)=332.568 | | E(IMPR)=112.577 E(VDW )=34.196 E(CDIH)=64.736 E(NOE )=16.917 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1551.861 E(kin)=812.856 temperature=1013.749 | | Etotal =739.006 grad(E)=56.616 E(BOND)=205.986 E(ANGL)=313.308 | | E(IMPR)=78.139 E(VDW )=37.812 E(CDIH)=80.978 E(NOE )=22.782 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1559.458 E(kin)=814.596 temperature=1015.919 | | Etotal =744.862 grad(E)=56.067 E(BOND)=208.517 E(ANGL)=316.170 | | E(IMPR)=79.177 E(VDW )=39.191 E(CDIH)=81.499 E(NOE )=20.307 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1531.106 E(kin)=772.054 temperature=962.863 | | Etotal =759.051 grad(E)=56.028 E(BOND)=199.677 E(ANGL)=357.604 | | E(IMPR)=75.679 E(VDW )=37.950 E(CDIH)=67.739 E(NOE )=20.402 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1578.569 E(kin)=796.443 temperature=993.280 | | Etotal =782.125 grad(E)=57.294 E(BOND)=224.709 E(ANGL)=330.670 | | E(IMPR)=105.161 E(VDW )=40.915 E(CDIH)=63.357 E(NOE )=17.313 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1569.242 E(kin)=823.684 temperature=1027.253 | | Etotal =745.558 grad(E)=57.562 E(BOND)=219.328 E(ANGL)=313.404 | | E(IMPR)=96.002 E(VDW )=42.700 E(CDIH)=57.002 E(NOE )=17.123 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1591.975 E(kin)=835.591 temperature=1042.103 | | Etotal =756.383 grad(E)=55.993 E(BOND)=222.737 E(ANGL)=302.681 | | E(IMPR)=105.450 E(VDW )=45.779 E(CDIH)=53.116 E(NOE )=26.620 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1570.650 E(kin)=751.640 temperature=937.404 | | Etotal =819.010 grad(E)=58.681 E(BOND)=200.647 E(ANGL)=376.564 | | E(IMPR)=118.705 E(VDW )=48.898 E(CDIH)=56.757 E(NOE )=17.438 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1587.746 E(kin)=830.949 temperature=1036.314 | | Etotal =756.796 grad(E)=56.816 E(BOND)=210.146 E(ANGL)=319.915 | | E(IMPR)=91.763 E(VDW )=51.003 E(CDIH)=62.809 E(NOE )=21.160 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1568.428 E(kin)=848.019 temperature=1057.602 | | Etotal =720.410 grad(E)=55.694 E(BOND)=211.528 E(ANGL)=304.707 | | E(IMPR)=73.366 E(VDW )=49.430 E(CDIH)=58.628 E(NOE )=22.751 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1591.650 E(kin)=806.304 temperature=1005.578 | | Etotal =785.345 grad(E)=57.314 E(BOND)=209.852 E(ANGL)=315.097 | | E(IMPR)=106.515 E(VDW )=49.622 E(CDIH)=62.349 E(NOE )=41.911 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1579.128 E(kin)=801.197 temperature=999.208 | | Etotal =777.931 grad(E)=58.155 E(BOND)=231.994 E(ANGL)=333.281 | | E(IMPR)=84.547 E(VDW )=53.583 E(CDIH)=53.524 E(NOE )=21.003 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1606.299 E(kin)=754.474 temperature=940.939 | | Etotal =851.824 grad(E)=58.393 E(BOND)=226.433 E(ANGL)=379.638 | | E(IMPR)=105.479 E(VDW )=59.344 E(CDIH)=57.536 E(NOE )=23.394 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1589.501 E(kin)=799.356 temperature=996.912 | | Etotal =790.145 grad(E)=56.271 E(BOND)=219.912 E(ANGL)=364.670 | | E(IMPR)=70.055 E(VDW )=61.767 E(CDIH)=49.789 E(NOE )=23.951 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1628.343 E(kin)=821.999 temperature=1025.151 | | Etotal =806.344 grad(E)=56.221 E(BOND)=202.408 E(ANGL)=365.239 | | E(IMPR)=91.688 E(VDW )=66.427 E(CDIH)=51.485 E(NOE )=29.098 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1615.389 E(kin)=782.676 temperature=976.110 | | Etotal =832.713 grad(E)=58.303 E(BOND)=219.406 E(ANGL)=384.389 | | E(IMPR)=77.998 E(VDW )=65.548 E(CDIH)=50.536 E(NOE )=34.836 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1663.379 E(kin)=857.156 temperature=1068.998 | | Etotal =806.223 grad(E)=57.519 E(BOND)=205.616 E(ANGL)=345.659 | | E(IMPR)=98.353 E(VDW )=65.129 E(CDIH)=57.683 E(NOE )=33.784 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1660.567 E(kin)=769.320 temperature=959.454 | | Etotal =891.246 grad(E)=60.839 E(BOND)=244.056 E(ANGL)=384.757 | | E(IMPR)=106.381 E(VDW )=61.420 E(CDIH)=61.472 E(NOE )=33.160 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1671.452 E(kin)=825.896 temperature=1030.012 | | Etotal =845.556 grad(E)=60.767 E(BOND)=229.887 E(ANGL)=367.238 | | E(IMPR)=115.557 E(VDW )=56.454 E(CDIH)=61.274 E(NOE )=15.145 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1608.830 E(kin)=826.149 temperature=1030.328 | | Etotal =782.680 grad(E)=56.689 E(BOND)=213.854 E(ANGL)=361.861 | | E(IMPR)=84.017 E(VDW )=48.006 E(CDIH)=59.069 E(NOE )=15.873 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1635.074 E(kin)=803.761 temperature=1002.406 | | Etotal =831.314 grad(E)=56.779 E(BOND)=243.887 E(ANGL)=366.781 | | E(IMPR)=97.105 E(VDW )=42.447 E(CDIH)=63.023 E(NOE )=18.071 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1640.346 E(kin)=833.617 temperature=1039.641 | | Etotal =806.729 grad(E)=55.780 E(BOND)=207.403 E(ANGL)=377.751 | | E(IMPR)=104.686 E(VDW )=39.100 E(CDIH)=64.513 E(NOE )=13.277 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1618.671 E(kin)=863.576 temperature=1077.004 | | Etotal =755.095 grad(E)=58.937 E(BOND)=226.476 E(ANGL)=307.184 | | E(IMPR)=95.790 E(VDW )=34.445 E(CDIH)=71.418 E(NOE )=19.781 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1560.250 E(kin)=795.889 temperature=992.589 | | Etotal =764.362 grad(E)=58.247 E(BOND)=212.394 E(ANGL)=344.269 | | E(IMPR)=85.891 E(VDW )=30.016 E(CDIH)=77.117 E(NOE )=14.675 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1562.035 E(kin)=793.302 temperature=989.362 | | Etotal =768.734 grad(E)=59.145 E(BOND)=225.943 E(ANGL)=347.525 | | E(IMPR)=88.182 E(VDW )=29.611 E(CDIH)=63.584 E(NOE )=13.890 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1571.565 E(kin)=787.254 temperature=981.820 | | Etotal =784.310 grad(E)=61.052 E(BOND)=225.353 E(ANGL)=368.255 | | E(IMPR)=74.625 E(VDW )=31.195 E(CDIH)=64.680 E(NOE )=20.202 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1590.945 E(kin)=821.076 temperature=1024.000 | | Etotal =769.870 grad(E)=59.665 E(BOND)=224.549 E(ANGL)=336.642 | | E(IMPR)=80.168 E(VDW )=32.347 E(CDIH)=57.018 E(NOE )=39.146 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1580.332 E(kin)=797.534 temperature=994.640 | | Etotal =782.798 grad(E)=60.047 E(BOND)=214.883 E(ANGL)=356.831 | | E(IMPR)=88.594 E(VDW )=32.087 E(CDIH)=70.163 E(NOE )=20.241 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1607.669 E(kin)=787.895 temperature=982.619 | | Etotal =819.774 grad(E)=59.896 E(BOND)=239.601 E(ANGL)=368.629 | | E(IMPR)=86.251 E(VDW )=33.494 E(CDIH)=70.257 E(NOE )=21.543 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1603.812 E(kin)=799.475 temperature=997.061 | | Etotal =804.337 grad(E)=61.666 E(BOND)=264.188 E(ANGL)=346.866 | | E(IMPR)=75.044 E(VDW )=32.353 E(CDIH)=65.400 E(NOE )=20.485 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1580.033 E(kin)=821.542 temperature=1024.581 | | Etotal =758.492 grad(E)=57.235 E(BOND)=245.000 E(ANGL)=325.109 | | E(IMPR)=78.815 E(VDW )=32.978 E(CDIH)=59.131 E(NOE )=17.460 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1591.823 E(kin)=808.391 temperature=1008.181 | | Etotal =783.432 grad(E)=57.966 E(BOND)=214.893 E(ANGL)=385.440 | | E(IMPR)=63.331 E(VDW )=32.135 E(CDIH)=58.771 E(NOE )=28.862 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1598.109 E(kin)=803.405 temperature=1001.962 | | Etotal =794.704 grad(E)=59.288 E(BOND)=216.144 E(ANGL)=379.406 | | E(IMPR)=93.409 E(VDW )=32.218 E(CDIH)=55.449 E(NOE )=18.078 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1599.312 E(kin)=850.184 temperature=1060.302 | | Etotal =749.128 grad(E)=56.420 E(BOND)=206.670 E(ANGL)=332.940 | | E(IMPR)=111.456 E(VDW )=30.877 E(CDIH)=48.259 E(NOE )=18.927 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1580.698 E(kin)=842.544 temperature=1050.775 | | Etotal =738.154 grad(E)=57.762 E(BOND)=213.163 E(ANGL)=345.785 | | E(IMPR)=91.130 E(VDW )=27.242 E(CDIH)=38.302 E(NOE )=22.532 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1592.511 E(kin)=840.836 temperature=1048.644 | | Etotal =751.675 grad(E)=57.336 E(BOND)=236.286 E(ANGL)=343.665 | | E(IMPR)=101.368 E(VDW )=24.256 E(CDIH)=32.323 E(NOE )=13.777 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1574.029 E(kin)=754.588 temperature=941.080 | | Etotal =819.441 grad(E)=61.884 E(BOND)=253.022 E(ANGL)=390.422 | | E(IMPR)=99.323 E(VDW )=23.008 E(CDIH)=31.214 E(NOE )=22.452 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1564.657 E(kin)=790.505 temperature=985.874 | | Etotal =774.152 grad(E)=58.842 E(BOND)=231.019 E(ANGL)=372.118 | | E(IMPR)=91.109 E(VDW )=24.377 E(CDIH)=36.144 E(NOE )=19.385 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1535.018 E(kin)=826.050 temperature=1030.203 | | Etotal =708.968 grad(E)=59.358 E(BOND)=240.880 E(ANGL)=328.866 | | E(IMPR)=57.308 E(VDW )=24.057 E(CDIH)=39.569 E(NOE )=18.289 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1550.949 E(kin)=785.417 temperature=979.528 | | Etotal =765.532 grad(E)=61.709 E(BOND)=238.024 E(ANGL)=349.324 | | E(IMPR)=75.958 E(VDW )=24.024 E(CDIH)=50.331 E(NOE )=27.872 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1532.651 E(kin)=793.447 temperature=989.544 | | Etotal =739.204 grad(E)=59.967 E(BOND)=200.064 E(ANGL)=374.648 | | E(IMPR)=80.064 E(VDW )=23.860 E(CDIH)=37.070 E(NOE )=23.498 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1522.472 E(kin)=777.030 temperature=969.069 | | Etotal =745.442 grad(E)=60.083 E(BOND)=217.166 E(ANGL)=355.433 | | E(IMPR)=68.543 E(VDW )=23.702 E(CDIH)=33.616 E(NOE )=46.983 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1578.471 E(kin)=801.547 temperature=999.645 | | Etotal =776.925 grad(E)=60.187 E(BOND)=229.372 E(ANGL)=391.461 | | E(IMPR)=73.994 E(VDW )=23.661 E(CDIH)=38.069 E(NOE )=20.367 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1592.740 E(kin)=821.710 temperature=1024.792 | | Etotal =771.030 grad(E)=60.112 E(BOND)=256.669 E(ANGL)=326.455 | | E(IMPR)=102.040 E(VDW )=22.733 E(CDIH)=38.455 E(NOE )=24.679 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1547.362 E(kin)=814.795 temperature=1016.168 | | Etotal =732.567 grad(E)=60.160 E(BOND)=228.747 E(ANGL)=332.070 | | E(IMPR)=90.389 E(VDW )=21.504 E(CDIH)=38.452 E(NOE )=21.405 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1507.002 E(kin)=832.365 temperature=1038.079 | | Etotal =674.637 grad(E)=59.549 E(BOND)=226.493 E(ANGL)=309.313 | | E(IMPR)=66.707 E(VDW )=18.779 E(CDIH)=31.207 E(NOE )=22.137 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1519.943 E(kin)=793.512 temperature=989.624 | | Etotal =726.431 grad(E)=59.611 E(BOND)=227.474 E(ANGL)=335.724 | | E(IMPR)=85.219 E(VDW )=15.240 E(CDIH)=40.881 E(NOE )=21.894 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1548.261 E(kin)=775.429 temperature=967.073 | | Etotal =772.832 grad(E)=62.665 E(BOND)=243.328 E(ANGL)=362.875 | | E(IMPR)=84.859 E(VDW )=14.888 E(CDIH)=39.525 E(NOE )=27.355 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1556.063 E(kin)=783.618 temperature=977.285 | | Etotal =772.445 grad(E)=62.221 E(BOND)=232.459 E(ANGL)=393.433 | | E(IMPR)=72.853 E(VDW )=14.466 E(CDIH)=38.403 E(NOE )=20.830 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1525.666 E(kin)=797.926 temperature=995.129 | | Etotal =727.740 grad(E)=62.922 E(BOND)=240.505 E(ANGL)=348.212 | | E(IMPR)=71.569 E(VDW )=13.161 E(CDIH)=36.935 E(NOE )=17.357 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1537.982 E(kin)=814.521 temperature=1015.825 | | Etotal =723.461 grad(E)=62.670 E(BOND)=240.871 E(ANGL)=342.773 | | E(IMPR)=64.775 E(VDW )=13.733 E(CDIH)=32.654 E(NOE )=28.654 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1555.813 E(kin)=808.005 temperature=1007.700 | | Etotal =747.808 grad(E)=60.736 E(BOND)=242.209 E(ANGL)=362.547 | | E(IMPR)=56.215 E(VDW )=16.648 E(CDIH)=47.022 E(NOE )=23.165 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1584.038 E(kin)=805.497 temperature=1004.571 | | Etotal =778.541 grad(E)=60.731 E(BOND)=222.072 E(ANGL)=371.331 | | E(IMPR)=87.527 E(VDW )=20.305 E(CDIH)=50.168 E(NOE )=27.139 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1597.428 E(kin)=786.591 temperature=980.992 | | Etotal =810.837 grad(E)=64.203 E(BOND)=254.436 E(ANGL)=370.953 | | E(IMPR)=76.494 E(VDW )=20.983 E(CDIH)=55.421 E(NOE )=32.550 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1574.836 E(kin)=806.981 temperature=1006.422 | | Etotal =767.856 grad(E)=63.370 E(BOND)=247.591 E(ANGL)=348.224 | | E(IMPR)=76.868 E(VDW )=21.286 E(CDIH)=43.678 E(NOE )=30.209 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1606.784 E(kin)=809.068 temperature=1009.025 | | Etotal =797.716 grad(E)=63.375 E(BOND)=240.532 E(ANGL)=362.133 | | E(IMPR)=94.952 E(VDW )=22.090 E(CDIH)=41.787 E(NOE )=36.223 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1576.813 E(kin)=839.798 temperature=1047.350 | | Etotal =737.014 grad(E)=61.987 E(BOND)=238.813 E(ANGL)=340.727 | | E(IMPR)=70.750 E(VDW )=22.533 E(CDIH)=36.059 E(NOE )=28.133 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1568.769 E(kin)=826.529 temperature=1030.801 | | Etotal =742.240 grad(E)=59.818 E(BOND)=223.351 E(ANGL)=368.906 | | E(IMPR)=61.642 E(VDW )=21.797 E(CDIH)=33.006 E(NOE )=33.539 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1570.359 E(kin)=807.221 temperature=1006.721 | | Etotal =763.138 grad(E)=58.765 E(BOND)=249.113 E(ANGL)=324.810 | | E(IMPR)=95.106 E(VDW )=20.540 E(CDIH)=42.913 E(NOE )=30.655 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1566.354 E(kin)=766.211 temperature=955.576 | | Etotal =800.143 grad(E)=64.006 E(BOND)=251.237 E(ANGL)=380.913 | | E(IMPR)=88.082 E(VDW )=20.243 E(CDIH)=41.401 E(NOE )=18.266 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1575.241 E(kin)=793.818 temperature=990.006 | | Etotal =781.423 grad(E)=63.254 E(BOND)=286.204 E(ANGL)=335.709 | | E(IMPR)=90.906 E(VDW )=18.548 E(CDIH)=27.159 E(NOE )=22.896 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1558.420 E(kin)=810.814 temperature=1011.202 | | Etotal =747.606 grad(E)=58.314 E(BOND)=225.397 E(ANGL)=361.075 | | E(IMPR)=73.282 E(VDW )=19.362 E(CDIH)=38.983 E(NOE )=29.507 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1528.837 E(kin)=816.645 temperature=1018.475 | | Etotal =712.192 grad(E)=59.365 E(BOND)=246.687 E(ANGL)=332.532 | | E(IMPR)=61.923 E(VDW )=18.293 E(CDIH)=32.289 E(NOE )=20.468 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1526.545 E(kin)=814.989 temperature=1016.409 | | Etotal =711.556 grad(E)=55.648 E(BOND)=219.083 E(ANGL)=351.462 | | E(IMPR)=64.171 E(VDW )=20.380 E(CDIH)=27.185 E(NOE )=29.275 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1559.239 E(kin)=778.292 temperature=970.643 | | Etotal =780.947 grad(E)=61.636 E(BOND)=228.241 E(ANGL)=390.314 | | E(IMPR)=90.869 E(VDW )=21.404 E(CDIH)=29.991 E(NOE )=20.129 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1577.419 E(kin)=801.131 temperature=999.127 | | Etotal =776.287 grad(E)=59.113 E(BOND)=223.617 E(ANGL)=395.632 | | E(IMPR)=73.027 E(VDW )=21.527 E(CDIH)=39.048 E(NOE )=23.438 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1585.294 E(kin)=803.566 temperature=1002.163 | | Etotal =781.728 grad(E)=59.963 E(BOND)=245.888 E(ANGL)=339.444 | | E(IMPR)=122.886 E(VDW )=21.140 E(CDIH)=32.800 E(NOE )=19.569 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1585.413 E(kin)=799.463 temperature=997.046 | | Etotal =785.950 grad(E)=60.653 E(BOND)=233.832 E(ANGL)=378.390 | | E(IMPR)=81.369 E(VDW )=20.856 E(CDIH)=29.899 E(NOE )=41.605 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1607.440 E(kin)=787.147 temperature=981.687 | | Etotal =820.293 grad(E)=62.392 E(BOND)=250.741 E(ANGL)=376.849 | | E(IMPR)=100.954 E(VDW )=21.825 E(CDIH)=40.166 E(NOE )=29.758 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1623.948 E(kin)=868.353 temperature=1082.962 | | Etotal =755.595 grad(E)=57.808 E(BOND)=202.835 E(ANGL)=355.923 | | E(IMPR)=109.159 E(VDW )=21.881 E(CDIH)=42.579 E(NOE )=23.217 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1597.051 E(kin)=787.632 temperature=982.291 | | Etotal =809.420 grad(E)=61.458 E(BOND)=232.767 E(ANGL)=405.130 | | E(IMPR)=93.717 E(VDW )=21.854 E(CDIH)=35.668 E(NOE )=20.284 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1621.646 E(kin)=791.378 temperature=986.963 | | Etotal =830.269 grad(E)=63.470 E(BOND)=254.704 E(ANGL)=411.226 | | E(IMPR)=78.921 E(VDW )=23.135 E(CDIH)=42.396 E(NOE )=19.887 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1580.493 E(kin)=829.756 temperature=1034.826 | | Etotal =750.737 grad(E)=59.065 E(BOND)=223.139 E(ANGL)=353.813 | | E(IMPR)=86.025 E(VDW )=23.364 E(CDIH)=53.168 E(NOE )=11.227 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1590.652 E(kin)=786.001 temperature=980.258 | | Etotal =804.650 grad(E)=63.170 E(BOND)=274.154 E(ANGL)=376.278 | | E(IMPR)=75.387 E(VDW )=21.442 E(CDIH)=43.803 E(NOE )=13.587 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1593.756 E(kin)=814.437 temperature=1015.721 | | Etotal =779.318 grad(E)=58.741 E(BOND)=259.085 E(ANGL)=342.420 | | E(IMPR)=81.212 E(VDW )=20.247 E(CDIH)=49.022 E(NOE )=27.331 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1557.598 E(kin)=827.145 temperature=1031.569 | | Etotal =730.454 grad(E)=59.824 E(BOND)=219.639 E(ANGL)=331.481 | | E(IMPR)=104.301 E(VDW )=19.176 E(CDIH)=39.439 E(NOE )=16.419 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1572.102 E(kin)=815.199 temperature=1016.671 | | Etotal =756.903 grad(E)=61.844 E(BOND)=241.619 E(ANGL)=365.636 | | E(IMPR)=78.142 E(VDW )=17.803 E(CDIH)=37.740 E(NOE )=15.962 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1578.826 E(kin)=730.262 temperature=910.743 | | Etotal =848.564 grad(E)=64.445 E(BOND)=274.994 E(ANGL)=391.466 | | E(IMPR)=100.945 E(VDW )=15.456 E(CDIH)=39.560 E(NOE )=26.142 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1563.428 E(kin)=794.801 temperature=991.231 | | Etotal =768.627 grad(E)=61.128 E(BOND)=233.456 E(ANGL)=376.029 | | E(IMPR)=87.452 E(VDW )=16.254 E(CDIH)=46.594 E(NOE )=8.842 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1585.971 E(kin)=848.655 temperature=1058.396 | | Etotal =737.316 grad(E)=59.841 E(BOND)=203.886 E(ANGL)=355.032 | | E(IMPR)=97.747 E(VDW )=17.546 E(CDIH)=44.231 E(NOE )=18.873 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1584.802 E(kin)=745.594 temperature=929.864 | | Etotal =839.207 grad(E)=63.623 E(BOND)=258.789 E(ANGL)=401.803 | | E(IMPR)=98.133 E(VDW )=18.699 E(CDIH)=45.983 E(NOE )=15.801 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1571.875 E(kin)=779.854 temperature=972.591 | | Etotal =792.020 grad(E)=62.212 E(BOND)=247.861 E(ANGL)=384.216 | | E(IMPR)=83.138 E(VDW )=17.066 E(CDIH)=46.437 E(NOE )=13.302 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1591.247 E(kin)=784.871 temperature=978.848 | | Etotal =806.376 grad(E)=63.379 E(BOND)=246.680 E(ANGL)=401.208 | | E(IMPR)=80.779 E(VDW )=17.087 E(CDIH)=43.464 E(NOE )=17.157 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1593.100 E(kin)=810.952 temperature=1011.374 | | Etotal =782.148 grad(E)=63.269 E(BOND)=281.071 E(ANGL)=336.701 | | E(IMPR)=80.936 E(VDW )=16.746 E(CDIH)=51.926 E(NOE )=14.769 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1569.907 E(kin)=770.518 temperature=960.948 | | Etotal =799.389 grad(E)=62.000 E(BOND)=245.701 E(ANGL)=394.082 | | E(IMPR)=71.734 E(VDW )=18.136 E(CDIH)=42.824 E(NOE )=26.912 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1544.780 E(kin)=823.282 temperature=1026.752 | | Etotal =721.498 grad(E)=58.703 E(BOND)=199.165 E(ANGL)=365.812 | | E(IMPR)=78.247 E(VDW )=18.423 E(CDIH)=40.117 E(NOE )=19.733 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1575.747 E(kin)=791.255 temperature=986.809 | | Etotal =784.492 grad(E)=62.569 E(BOND)=259.451 E(ANGL)=375.515 | | E(IMPR)=72.396 E(VDW )=18.386 E(CDIH)=41.358 E(NOE )=17.386 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1551.636 E(kin)=783.214 temperature=976.781 | | Etotal =768.422 grad(E)=60.936 E(BOND)=257.856 E(ANGL)=344.256 | | E(IMPR)=103.727 E(VDW )=18.655 E(CDIH)=35.432 E(NOE )=8.496 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1578.850 E(kin)=794.782 temperature=991.208 | | Etotal =784.069 grad(E)=60.421 E(BOND)=231.023 E(ANGL)=388.267 | | E(IMPR)=93.832 E(VDW )=18.161 E(CDIH)=34.871 E(NOE )=17.915 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1567.696 E(kin)=807.440 temperature=1006.994 | | Etotal =760.256 grad(E)=60.202 E(BOND)=233.604 E(ANGL)=355.380 | | E(IMPR)=87.983 E(VDW )=19.015 E(CDIH)=36.330 E(NOE )=27.944 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1569.547 E(kin)=774.610 temperature=966.051 | | Etotal =794.937 grad(E)=61.877 E(BOND)=255.986 E(ANGL)=357.057 | | E(IMPR)=101.990 E(VDW )=21.271 E(CDIH)=44.120 E(NOE )=14.513 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1606.309 E(kin)=817.184 temperature=1019.146 | | Etotal =789.125 grad(E)=61.810 E(BOND)=260.922 E(ANGL)=362.454 | | E(IMPR)=76.541 E(VDW )=23.694 E(CDIH)=47.322 E(NOE )=18.191 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1603.399 E(kin)=806.777 temperature=1006.168 | | Etotal =796.622 grad(E)=60.811 E(BOND)=223.652 E(ANGL)=384.602 | | E(IMPR)=92.122 E(VDW )=22.835 E(CDIH)=47.067 E(NOE )=26.344 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1578.456 E(kin)=816.111 temperature=1017.809 | | Etotal =762.345 grad(E)=60.972 E(BOND)=231.288 E(ANGL)=346.950 | | E(IMPR)=86.144 E(VDW )=21.808 E(CDIH)=41.994 E(NOE )=34.162 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1627.913 E(kin)=796.524 temperature=993.381 | | Etotal =831.389 grad(E)=64.761 E(BOND)=292.781 E(ANGL)=369.154 | | E(IMPR)=82.708 E(VDW )=19.649 E(CDIH)=43.412 E(NOE )=23.685 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1600.646 E(kin)=778.913 temperature=971.418 | | Etotal =821.732 grad(E)=63.268 E(BOND)=258.968 E(ANGL)=377.402 | | E(IMPR)=94.411 E(VDW )=18.602 E(CDIH)=49.767 E(NOE )=22.583 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1577.007 E(kin)=750.849 temperature=936.417 | | Etotal =826.158 grad(E)=63.254 E(BOND)=237.235 E(ANGL)=431.490 | | E(IMPR)=78.258 E(VDW )=18.433 E(CDIH)=41.927 E(NOE )=18.815 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1563.826 E(kin)=830.229 temperature=1035.415 | | Etotal =733.597 grad(E)=60.136 E(BOND)=237.416 E(ANGL)=334.144 | | E(IMPR)=74.590 E(VDW )=20.353 E(CDIH)=51.554 E(NOE )=15.540 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1597.397 E(kin)=833.944 temperature=1040.049 | | Etotal =763.453 grad(E)=60.927 E(BOND)=227.667 E(ANGL)=370.689 | | E(IMPR)=79.881 E(VDW )=20.384 E(CDIH)=43.156 E(NOE )=21.676 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1568.486 E(kin)=778.273 temperature=970.619 | | Etotal =790.213 grad(E)=62.499 E(BOND)=256.870 E(ANGL)=379.416 | | E(IMPR)=73.391 E(VDW )=18.092 E(CDIH)=33.043 E(NOE )=29.401 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1574.547 E(kin)=755.206 temperature=941.851 | | Etotal =819.341 grad(E)=65.191 E(BOND)=296.664 E(ANGL)=351.855 | | E(IMPR)=96.787 E(VDW )=17.468 E(CDIH)=31.667 E(NOE )=24.901 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1602.757 E(kin)=799.994 temperature=997.708 | | Etotal =802.763 grad(E)=63.240 E(BOND)=250.843 E(ANGL)=404.194 | | E(IMPR)=71.349 E(VDW )=18.308 E(CDIH)=41.502 E(NOE )=16.566 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1574.979 E(kin)=821.725 temperature=1024.809 | | Etotal =753.254 grad(E)=61.742 E(BOND)=270.318 E(ANGL)=324.249 | | E(IMPR)=60.725 E(VDW )=18.392 E(CDIH)=57.217 E(NOE )=22.354 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1628.135 E(kin)=790.130 temperature=985.407 | | Etotal =838.005 grad(E)=63.939 E(BOND)=251.186 E(ANGL)=404.079 | | E(IMPR)=68.113 E(VDW )=19.667 E(CDIH)=69.853 E(NOE )=25.106 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1608.950 E(kin)=764.656 temperature=953.636 | | Etotal =844.294 grad(E)=63.039 E(BOND)=250.663 E(ANGL)=391.454 | | E(IMPR)=120.624 E(VDW )=20.276 E(CDIH)=46.632 E(NOE )=14.645 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1586.321 E(kin)=814.941 temperature=1016.349 | | Etotal =771.380 grad(E)=64.609 E(BOND)=272.187 E(ANGL)=359.466 | | E(IMPR)=68.450 E(VDW )=18.400 E(CDIH)=35.340 E(NOE )=17.539 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1589.119 E(kin)=816.752 temperature=1018.608 | | Etotal =772.367 grad(E)=61.710 E(BOND)=257.887 E(ANGL)=358.996 | | E(IMPR)=80.169 E(VDW )=19.221 E(CDIH)=35.826 E(NOE )=20.267 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1579.811 E(kin)=774.821 temperature=966.313 | | Etotal =804.990 grad(E)=64.390 E(BOND)=240.813 E(ANGL)=418.665 | | E(IMPR)=87.713 E(VDW )=19.112 E(CDIH)=26.704 E(NOE )=11.982 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1583.956 E(kin)=799.548 temperature=997.153 | | Etotal =784.408 grad(E)=62.043 E(BOND)=232.928 E(ANGL)=369.474 | | E(IMPR)=115.312 E(VDW )=20.814 E(CDIH)=30.742 E(NOE )=15.138 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1607.548 E(kin)=786.313 temperature=980.646 | | Etotal =821.235 grad(E)=63.390 E(BOND)=264.229 E(ANGL)=380.845 | | E(IMPR)=92.839 E(VDW )=24.665 E(CDIH)=39.250 E(NOE )=19.408 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1611.704 E(kin)=828.762 temperature=1033.586 | | Etotal =782.942 grad(E)=61.632 E(BOND)=238.244 E(ANGL)=364.820 | | E(IMPR)=104.025 E(VDW )=24.472 E(CDIH)=40.409 E(NOE )=10.971 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1616.594 E(kin)=796.377 temperature=993.197 | | Etotal =820.218 grad(E)=61.781 E(BOND)=238.063 E(ANGL)=397.101 | | E(IMPR)=106.274 E(VDW )=23.239 E(CDIH)=42.018 E(NOE )=13.523 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1597.861 E(kin)=789.318 temperature=984.394 | | Etotal =808.543 grad(E)=64.533 E(BOND)=247.164 E(ANGL)=391.366 | | E(IMPR)=80.818 E(VDW )=22.058 E(CDIH)=45.166 E(NOE )=21.971 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1573.579 E(kin)=821.572 temperature=1024.619 | | Etotal =752.007 grad(E)=62.139 E(BOND)=243.914 E(ANGL)=356.031 | | E(IMPR)=70.197 E(VDW )=20.587 E(CDIH)=44.060 E(NOE )=17.219 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1606.399 E(kin)=777.633 temperature=969.820 | | Etotal =828.766 grad(E)=62.971 E(BOND)=250.033 E(ANGL)=395.786 | | E(IMPR)=96.835 E(VDW )=17.827 E(CDIH)=46.869 E(NOE )=21.417 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1619.810 E(kin)=825.466 temperature=1029.475 | | Etotal =794.345 grad(E)=61.653 E(BOND)=264.195 E(ANGL)=366.867 | | E(IMPR)=80.309 E(VDW )=16.191 E(CDIH)=52.818 E(NOE )=13.965 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1627.821 E(kin)=783.521 temperature=977.165 | | Etotal =844.300 grad(E)=67.710 E(BOND)=288.989 E(ANGL)=376.137 | | E(IMPR)=79.046 E(VDW )=17.042 E(CDIH)=57.210 E(NOE )=25.876 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1627.566 E(kin)=765.387 temperature=954.549 | | Etotal =862.178 grad(E)=64.754 E(BOND)=259.005 E(ANGL)=413.428 | | E(IMPR)=90.701 E(VDW )=17.279 E(CDIH)=63.231 E(NOE )=18.535 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1639.879 E(kin)=821.763 temperature=1024.857 | | Etotal =818.116 grad(E)=63.446 E(BOND)=238.251 E(ANGL)=403.021 | | E(IMPR)=74.477 E(VDW )=17.355 E(CDIH)=65.987 E(NOE )=19.024 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1646.417 E(kin)=787.236 temperature=981.797 | | Etotal =859.181 grad(E)=66.883 E(BOND)=262.414 E(ANGL)=430.586 | | E(IMPR)=74.583 E(VDW )=18.483 E(CDIH)=54.285 E(NOE )=18.830 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1626.157 E(kin)=840.414 temperature=1048.117 | | Etotal =785.743 grad(E)=65.436 E(BOND)=267.085 E(ANGL)=369.696 | | E(IMPR)=71.304 E(VDW )=18.035 E(CDIH)=40.784 E(NOE )=18.839 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1624.953 E(kin)=803.511 temperature=1002.094 | | Etotal =821.442 grad(E)=66.548 E(BOND)=248.444 E(ANGL)=383.698 | | E(IMPR)=105.811 E(VDW )=20.373 E(CDIH)=49.222 E(NOE )=13.893 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1601.172 E(kin)=790.573 temperature=985.959 | | Etotal =810.599 grad(E)=66.630 E(BOND)=260.381 E(ANGL)=371.031 | | E(IMPR)=81.475 E(VDW )=21.011 E(CDIH)=58.188 E(NOE )=18.512 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1619.360 E(kin)=825.683 temperature=1029.746 | | Etotal =793.677 grad(E)=64.056 E(BOND)=251.791 E(ANGL)=369.986 | | E(IMPR)=70.294 E(VDW )=22.030 E(CDIH)=63.093 E(NOE )=16.482 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1649.175 E(kin)=752.788 temperature=938.835 | | Etotal =896.388 grad(E)=68.556 E(BOND)=305.296 E(ANGL)=412.400 | | E(IMPR)=77.479 E(VDW )=22.532 E(CDIH)=62.944 E(NOE )=15.737 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1616.152 E(kin)=833.186 temperature=1039.104 | | Etotal =782.966 grad(E)=63.978 E(BOND)=255.528 E(ANGL)=360.931 | | E(IMPR)=66.531 E(VDW )=21.932 E(CDIH)=53.337 E(NOE )=24.707 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1639.100 E(kin)=819.823 temperature=1022.438 | | Etotal =819.276 grad(E)=64.033 E(BOND)=269.646 E(ANGL)=387.438 | | E(IMPR)=67.374 E(VDW )=21.219 E(CDIH)=58.395 E(NOE )=15.205 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1625.694 E(kin)=839.193 temperature=1046.595 | | Etotal =786.501 grad(E)=63.392 E(BOND)=257.617 E(ANGL)=359.796 | | E(IMPR)=88.288 E(VDW )=22.035 E(CDIH)=43.582 E(NOE )=15.181 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1624.287 E(kin)=795.026 temperature=991.512 | | Etotal =829.261 grad(E)=65.970 E(BOND)=264.144 E(ANGL)=380.276 | | E(IMPR)=80.877 E(VDW )=23.428 E(CDIH)=45.840 E(NOE )=34.696 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1604.365 E(kin)=826.106 temperature=1030.273 | | Etotal =778.259 grad(E)=63.381 E(BOND)=269.739 E(ANGL)=345.593 | | E(IMPR)=68.607 E(VDW )=24.230 E(CDIH)=53.726 E(NOE )=16.364 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1636.410 E(kin)=765.286 temperature=954.423 | | Etotal =871.124 grad(E)=68.895 E(BOND)=285.160 E(ANGL)=404.705 | | E(IMPR)=72.556 E(VDW )=26.058 E(CDIH)=63.454 E(NOE )=19.189 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1635.214 E(kin)=837.490 temperature=1044.471 | | Etotal =797.724 grad(E)=64.515 E(BOND)=256.525 E(ANGL)=351.322 | | E(IMPR)=85.159 E(VDW )=27.981 E(CDIH)=55.898 E(NOE )=20.839 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1627.158 E(kin)=818.661 temperature=1020.989 | | Etotal =808.496 grad(E)=65.585 E(BOND)=280.482 E(ANGL)=354.197 | | E(IMPR)=77.773 E(VDW )=29.846 E(CDIH)=49.780 E(NOE )=16.419 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1637.068 E(kin)=822.994 temperature=1026.393 | | Etotal =814.074 grad(E)=62.812 E(BOND)=253.255 E(ANGL)=399.091 | | E(IMPR)=79.451 E(VDW )=32.955 E(CDIH)=40.365 E(NOE )=8.956 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1642.879 E(kin)=827.741 temperature=1032.313 | | Etotal =815.138 grad(E)=64.992 E(BOND)=291.570 E(ANGL)=350.469 | | E(IMPR)=74.974 E(VDW )=32.166 E(CDIH)=41.984 E(NOE )=23.975 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1633.139 E(kin)=811.682 temperature=1012.284 | | Etotal =821.458 grad(E)=64.897 E(BOND)=275.555 E(ANGL)=369.975 | | E(IMPR)=83.341 E(VDW )=33.382 E(CDIH)=33.369 E(NOE )=25.835 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1614.477 E(kin)=830.534 temperature=1035.796 | | Etotal =783.943 grad(E)=63.423 E(BOND)=257.342 E(ANGL)=358.223 | | E(IMPR)=63.053 E(VDW )=35.537 E(CDIH)=43.503 E(NOE )=26.286 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1681.767 E(kin)=789.791 temperature=984.983 | | Etotal =891.977 grad(E)=66.074 E(BOND)=266.906 E(ANGL)=440.400 | | E(IMPR)=68.857 E(VDW )=36.388 E(CDIH)=56.245 E(NOE )=23.181 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1663.654 E(kin)=785.063 temperature=979.087 | | Etotal =878.591 grad(E)=64.700 E(BOND)=258.715 E(ANGL)=444.785 | | E(IMPR)=81.541 E(VDW )=35.732 E(CDIH)=42.761 E(NOE )=15.057 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1608.371 E(kin)=792.062 temperature=987.815 | | Etotal =816.309 grad(E)=64.979 E(BOND)=280.519 E(ANGL)=366.156 | | E(IMPR)=69.961 E(VDW )=35.135 E(CDIH)=41.383 E(NOE )=23.156 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1634.808 E(kin)=767.594 temperature=957.301 | | Etotal =867.214 grad(E)=65.700 E(BOND)=264.288 E(ANGL)=405.998 | | E(IMPR)=86.141 E(VDW )=38.639 E(CDIH)=41.095 E(NOE )=31.054 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1663.890 E(kin)=797.867 temperature=995.055 | | Etotal =866.023 grad(E)=65.729 E(BOND)=247.122 E(ANGL)=425.822 | | E(IMPR)=75.341 E(VDW )=39.841 E(CDIH)=45.098 E(NOE )=32.800 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1625.723 E(kin)=811.083 temperature=1011.538 | | Etotal =814.640 grad(E)=62.444 E(BOND)=253.591 E(ANGL)=392.052 | | E(IMPR)=79.277 E(VDW )=36.983 E(CDIH)=34.967 E(NOE )=17.771 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1642.169 E(kin)=786.019 temperature=980.280 | | Etotal =856.150 grad(E)=66.245 E(BOND)=284.324 E(ANGL)=386.750 | | E(IMPR)=94.531 E(VDW )=34.123 E(CDIH)=41.190 E(NOE )=15.232 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1636.508 E(kin)=813.899 temperature=1015.050 | | Etotal =822.609 grad(E)=63.014 E(BOND)=215.824 E(ANGL)=439.631 | | E(IMPR)=73.600 E(VDW )=33.977 E(CDIH)=45.382 E(NOE )=14.195 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1658.859 E(kin)=825.707 temperature=1029.776 | | Etotal =833.152 grad(E)=60.904 E(BOND)=228.897 E(ANGL)=407.102 | | E(IMPR)=86.003 E(VDW )=35.237 E(CDIH)=55.467 E(NOE )=20.446 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1670.731 E(kin)=793.381 temperature=989.461 | | Etotal =877.350 grad(E)=66.462 E(BOND)=282.458 E(ANGL)=407.710 | | E(IMPR)=81.599 E(VDW )=36.205 E(CDIH)=35.731 E(NOE )=33.647 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1673.044 E(kin)=801.745 temperature=999.893 | | Etotal =871.298 grad(E)=64.108 E(BOND)=282.432 E(ANGL)=409.230 | | E(IMPR)=85.770 E(VDW )=38.476 E(CDIH)=40.249 E(NOE )=15.141 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1657.397 E(kin)=868.158 temperature=1082.719 | | Etotal =789.238 grad(E)=63.553 E(BOND)=251.849 E(ANGL)=369.185 | | E(IMPR)=70.291 E(VDW )=36.674 E(CDIH)=41.414 E(NOE )=19.825 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1625.960 E(kin)=797.915 temperature=995.115 | | Etotal =828.046 grad(E)=65.479 E(BOND)=294.365 E(ANGL)=353.044 | | E(IMPR)=98.758 E(VDW )=36.291 E(CDIH)=34.769 E(NOE )=10.820 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1608.908 E(kin)=804.102 temperature=1002.832 | | Etotal =804.805 grad(E)=61.826 E(BOND)=255.013 E(ANGL)=385.016 | | E(IMPR)=84.879 E(VDW )=35.697 E(CDIH)=39.161 E(NOE )=5.040 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1639.455 E(kin)=783.792 temperature=977.502 | | Etotal =855.663 grad(E)=64.675 E(BOND)=274.320 E(ANGL)=396.508 | | E(IMPR)=82.477 E(VDW )=36.143 E(CDIH)=53.718 E(NOE )=12.497 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1650.937 E(kin)=777.985 temperature=970.260 | | Etotal =872.952 grad(E)=65.282 E(BOND)=271.873 E(ANGL)=417.001 | | E(IMPR)=87.188 E(VDW )=34.446 E(CDIH)=50.265 E(NOE )=12.180 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1623.435 E(kin)=838.133 temperature=1045.274 | | Etotal =785.302 grad(E)=64.454 E(BOND)=253.361 E(ANGL)=356.244 | | E(IMPR)=94.589 E(VDW )=32.965 E(CDIH)=31.265 E(NOE )=16.878 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1606.270 E(kin)=852.887 temperature=1063.673 | | Etotal =753.383 grad(E)=61.498 E(BOND)=243.486 E(ANGL)=338.584 | | E(IMPR)=87.121 E(VDW )=29.244 E(CDIH)=30.628 E(NOE )=24.321 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1606.299 E(kin)=803.572 temperature=1002.171 | | Etotal =802.726 grad(E)=62.450 E(BOND)=225.744 E(ANGL)=387.082 | | E(IMPR)=102.203 E(VDW )=27.874 E(CDIH)=31.237 E(NOE )=28.587 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1625.621 E(kin)=808.780 temperature=1008.666 | | Etotal =816.841 grad(E)=62.520 E(BOND)=269.238 E(ANGL)=376.490 | | E(IMPR)=89.896 E(VDW )=26.446 E(CDIH)=29.871 E(NOE )=24.899 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1624.037 E(kin)=834.115 temperature=1040.263 | | Etotal =789.921 grad(E)=62.563 E(BOND)=262.750 E(ANGL)=374.043 | | E(IMPR)=73.870 E(VDW )=25.345 E(CDIH)=31.995 E(NOE )=21.917 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1604.577 E(kin)=782.580 temperature=975.991 | | Etotal =821.997 grad(E)=64.227 E(BOND)=256.344 E(ANGL)=391.973 | | E(IMPR)=93.955 E(VDW )=24.429 E(CDIH)=35.844 E(NOE )=19.452 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1613.402 E(kin)=845.015 temperature=1053.856 | | Etotal =768.387 grad(E)=63.021 E(BOND)=253.361 E(ANGL)=355.918 | | E(IMPR)=83.399 E(VDW )=25.256 E(CDIH)=29.734 E(NOE )=20.719 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1587.006 E(kin)=732.792 temperature=913.898 | | Etotal =854.214 grad(E)=67.137 E(BOND)=287.231 E(ANGL)=403.521 | | E(IMPR)=99.700 E(VDW )=23.883 E(CDIH)=25.739 E(NOE )=14.140 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1592.883 E(kin)=798.612 temperature=995.985 | | Etotal =794.271 grad(E)=64.261 E(BOND)=284.917 E(ANGL)=366.917 | | E(IMPR)=69.882 E(VDW )=25.745 E(CDIH)=25.042 E(NOE )=21.768 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1575.503 E(kin)=788.828 temperature=983.782 | | Etotal =786.675 grad(E)=66.352 E(BOND)=283.972 E(ANGL)=359.628 | | E(IMPR)=74.967 E(VDW )=25.736 E(CDIH)=27.901 E(NOE )=14.472 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1585.731 E(kin)=790.939 temperature=986.416 | | Etotal =794.792 grad(E)=62.647 E(BOND)=240.687 E(ANGL)=357.681 | | E(IMPR)=106.817 E(VDW )=24.921 E(CDIH)=36.390 E(NOE )=28.296 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1614.430 E(kin)=764.437 temperature=953.363 | | Etotal =849.994 grad(E)=65.902 E(BOND)=262.812 E(ANGL)=425.560 | | E(IMPR)=83.057 E(VDW )=25.461 E(CDIH)=36.388 E(NOE )=16.717 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1595.084 E(kin)=817.343 temperature=1019.345 | | Etotal =777.741 grad(E)=60.282 E(BOND)=239.649 E(ANGL)=368.217 | | E(IMPR)=79.772 E(VDW )=25.773 E(CDIH)=49.490 E(NOE )=14.840 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1601.877 E(kin)=771.448 temperature=962.107 | | Etotal =830.429 grad(E)=63.606 E(BOND)=266.881 E(ANGL)=403.480 | | E(IMPR)=74.377 E(VDW )=26.082 E(CDIH)=48.570 E(NOE )=11.037 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1628.759 E(kin)=791.973 temperature=987.705 | | Etotal =836.786 grad(E)=68.680 E(BOND)=291.529 E(ANGL)=402.910 | | E(IMPR)=67.714 E(VDW )=24.569 E(CDIH)=36.896 E(NOE )=13.168 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1624.622 E(kin)=849.549 temperature=1059.510 | | Etotal =775.073 grad(E)=63.293 E(BOND)=276.836 E(ANGL)=348.432 | | E(IMPR)=76.802 E(VDW )=24.174 E(CDIH)=33.210 E(NOE )=15.619 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1618.897 E(kin)=795.481 temperature=992.080 | | Etotal =823.416 grad(E)=67.400 E(BOND)=277.797 E(ANGL)=393.385 | | E(IMPR)=83.726 E(VDW )=22.914 E(CDIH)=34.025 E(NOE )=11.570 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1618.975 E(kin)=813.915 temperature=1015.070 | | Etotal =805.060 grad(E)=64.780 E(BOND)=262.025 E(ANGL)=394.340 | | E(IMPR)=74.065 E(VDW )=20.032 E(CDIH)=40.530 E(NOE )=14.069 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1594.040 E(kin)=824.623 temperature=1028.424 | | Etotal =769.417 grad(E)=64.738 E(BOND)=286.288 E(ANGL)=349.023 | | E(IMPR)=68.339 E(VDW )=19.330 E(CDIH)=28.312 E(NOE )=18.125 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1571.923 E(kin)=779.382 temperature=972.002 | | Etotal =792.541 grad(E)=63.448 E(BOND)=258.220 E(ANGL)=392.026 | | E(IMPR)=78.868 E(VDW )=19.538 E(CDIH)=29.360 E(NOE )=14.529 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1605.294 E(kin)=781.634 temperature=974.810 | | Etotal =823.660 grad(E)=66.287 E(BOND)=275.669 E(ANGL)=395.373 | | E(IMPR)=98.078 E(VDW )=18.045 E(CDIH)=30.933 E(NOE )=5.561 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1586.584 E(kin)=803.564 temperature=1002.161 | | Etotal =783.019 grad(E)=64.889 E(BOND)=248.664 E(ANGL)=375.470 | | E(IMPR)=95.817 E(VDW )=17.177 E(CDIH)=36.009 E(NOE )=9.882 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1582.186 E(kin)=826.987 temperature=1031.373 | | Etotal =755.199 grad(E)=61.415 E(BOND)=249.589 E(ANGL)=379.796 | | E(IMPR)=55.467 E(VDW )=15.627 E(CDIH)=34.440 E(NOE )=20.279 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1591.500 E(kin)=791.236 temperature=986.786 | | Etotal =800.264 grad(E)=64.710 E(BOND)=243.138 E(ANGL)=399.931 | | E(IMPR)=99.849 E(VDW )=14.897 E(CDIH)=22.603 E(NOE )=19.845 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1592.705 E(kin)=836.741 temperature=1043.536 | | Etotal =755.964 grad(E)=62.867 E(BOND)=238.760 E(ANGL)=372.418 | | E(IMPR)=75.558 E(VDW )=15.274 E(CDIH)=25.311 E(NOE )=28.643 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1582.442 E(kin)=784.615 temperature=978.528 | | Etotal =797.827 grad(E)=64.390 E(BOND)=244.286 E(ANGL)=379.692 | | E(IMPR)=110.725 E(VDW )=15.868 E(CDIH)=27.234 E(NOE )=20.023 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1560.252 E(kin)=800.989 temperature=998.949 | | Etotal =759.263 grad(E)=65.416 E(BOND)=273.643 E(ANGL)=356.664 | | E(IMPR)=73.257 E(VDW )=16.118 E(CDIH)=23.961 E(NOE )=15.619 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1579.436 E(kin)=772.837 temperature=963.839 | | Etotal =806.599 grad(E)=65.752 E(BOND)=294.434 E(ANGL)=357.474 | | E(IMPR)=87.863 E(VDW )=15.698 E(CDIH)=38.942 E(NOE )=12.188 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1585.616 E(kin)=844.976 temperature=1053.808 | | Etotal =740.639 grad(E)=62.349 E(BOND)=267.141 E(ANGL)=351.362 | | E(IMPR)=43.774 E(VDW )=14.608 E(CDIH)=38.342 E(NOE )=25.412 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1618.458 E(kin)=791.734 temperature=987.407 | | Etotal =826.725 grad(E)=64.996 E(BOND)=302.133 E(ANGL)=381.216 | | E(IMPR)=76.188 E(VDW )=13.830 E(CDIH)=36.803 E(NOE )=16.554 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1614.027 E(kin)=765.565 temperature=954.770 | | Etotal =848.462 grad(E)=67.904 E(BOND)=305.955 E(ANGL)=373.784 | | E(IMPR)=95.982 E(VDW )=12.907 E(CDIH)=36.972 E(NOE )=22.862 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1627.337 E(kin)=743.356 temperature=927.072 | | Etotal =883.981 grad(E)=68.909 E(BOND)=291.790 E(ANGL)=433.291 | | E(IMPR)=81.431 E(VDW )=12.257 E(CDIH)=29.961 E(NOE )=35.252 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1633.577 E(kin)=797.256 temperature=994.293 | | Etotal =836.321 grad(E)=66.726 E(BOND)=292.892 E(ANGL)=393.426 | | E(IMPR)=71.370 E(VDW )=12.646 E(CDIH)=20.236 E(NOE )=45.751 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1637.888 E(kin)=822.750 temperature=1026.088 | | Etotal =815.138 grad(E)=63.607 E(BOND)=228.861 E(ANGL)=437.711 | | E(IMPR)=78.729 E(VDW )=12.195 E(CDIH)=21.763 E(NOE )=35.879 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1634.339 E(kin)=750.821 temperature=936.382 | | Etotal =883.518 grad(E)=67.741 E(BOND)=289.360 E(ANGL)=434.939 | | E(IMPR)=76.557 E(VDW )=12.798 E(CDIH)=28.770 E(NOE )=41.094 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1619.025 E(kin)=819.130 temperature=1021.573 | | Etotal =799.896 grad(E)=68.003 E(BOND)=277.917 E(ANGL)=362.731 | | E(IMPR)=80.930 E(VDW )=12.818 E(CDIH)=24.995 E(NOE )=40.505 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1619.239 E(kin)=833.749 temperature=1039.805 | | Etotal =785.490 grad(E)=62.865 E(BOND)=229.871 E(ANGL)=416.669 | | E(IMPR)=72.710 E(VDW )=13.356 E(CDIH)=29.775 E(NOE )=23.110 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1586.127 E(kin)=843.814 temperature=1052.358 | | Etotal =742.313 grad(E)=62.363 E(BOND)=239.346 E(ANGL)=354.758 | | E(IMPR)=76.869 E(VDW )=12.995 E(CDIH)=32.146 E(NOE )=26.200 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1590.231 E(kin)=801.036 temperature=999.008 | | Etotal =789.194 grad(E)=62.450 E(BOND)=262.101 E(ANGL)=374.400 | | E(IMPR)=71.171 E(VDW )=14.812 E(CDIH)=36.153 E(NOE )=30.557 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1603.801 E(kin)=789.945 temperature=985.175 | | Etotal =813.857 grad(E)=65.634 E(BOND)=303.228 E(ANGL)=382.644 | | E(IMPR)=79.213 E(VDW )=14.687 E(CDIH)=26.949 E(NOE )=7.136 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1625.440 E(kin)=844.566 temperature=1053.296 | | Etotal =780.874 grad(E)=66.024 E(BOND)=277.679 E(ANGL)=358.761 | | E(IMPR)=78.502 E(VDW )=14.691 E(CDIH)=30.272 E(NOE )=20.969 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1636.423 E(kin)=773.082 temperature=964.145 | | Etotal =863.341 grad(E)=68.877 E(BOND)=316.141 E(ANGL)=411.048 | | E(IMPR)=65.287 E(VDW )=13.796 E(CDIH)=33.482 E(NOE )=23.588 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1609.360 E(kin)=782.268 temperature=975.601 | | Etotal =827.091 grad(E)=68.399 E(BOND)=262.849 E(ANGL)=432.470 | | E(IMPR)=63.191 E(VDW )=12.755 E(CDIH)=35.446 E(NOE )=20.379 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1577.345 E(kin)=833.051 temperature=1038.935 | | Etotal =744.294 grad(E)=63.190 E(BOND)=261.729 E(ANGL)=353.633 | | E(IMPR)=65.482 E(VDW )=13.400 E(CDIH)=33.121 E(NOE )=16.929 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1585.759 E(kin)=811.445 temperature=1011.989 | | Etotal =774.315 grad(E)=66.029 E(BOND)=243.810 E(ANGL)=370.783 | | E(IMPR)=86.213 E(VDW )=13.192 E(CDIH)=35.985 E(NOE )=24.331 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1618.856 E(kin)=809.700 temperature=1009.813 | | Etotal =809.156 grad(E)=67.578 E(BOND)=270.095 E(ANGL)=396.429 | | E(IMPR)=64.836 E(VDW )=13.318 E(CDIH)=29.460 E(NOE )=35.018 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1620.516 E(kin)=794.458 temperature=990.804 | | Etotal =826.058 grad(E)=67.751 E(BOND)=268.850 E(ANGL)=390.213 | | E(IMPR)=88.464 E(VDW )=14.945 E(CDIH)=34.742 E(NOE )=28.844 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1604.007 E(kin)=811.413 temperature=1011.950 | | Etotal =792.594 grad(E)=64.194 E(BOND)=235.863 E(ANGL)=395.908 | | E(IMPR)=74.611 E(VDW )=16.489 E(CDIH)=37.920 E(NOE )=31.803 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1629.495 E(kin)=756.504 temperature=943.470 | | Etotal =872.991 grad(E)=67.724 E(BOND)=275.889 E(ANGL)=448.579 | | E(IMPR)=68.263 E(VDW )=17.390 E(CDIH)=45.446 E(NOE )=17.424 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1608.282 E(kin)=805.571 temperature=1004.664 | | Etotal =802.711 grad(E)=65.178 E(BOND)=268.702 E(ANGL)=372.361 | | E(IMPR)=74.348 E(VDW )=16.792 E(CDIH)=51.415 E(NOE )=19.093 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1608.565 E(kin)=824.472 temperature=1028.236 | | Etotal =784.093 grad(E)=65.934 E(BOND)=256.451 E(ANGL)=382.081 | | E(IMPR)=68.184 E(VDW )=16.430 E(CDIH)=47.413 E(NOE )=13.534 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1646.571 E(kin)=782.113 temperature=975.408 | | Etotal =864.458 grad(E)=69.383 E(BOND)=291.237 E(ANGL)=406.621 | | E(IMPR)=80.241 E(VDW )=17.564 E(CDIH)=45.633 E(NOE )=23.162 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1641.107 E(kin)=848.582 temperature=1058.304 | | Etotal =792.525 grad(E)=60.796 E(BOND)=212.157 E(ANGL)=415.785 | | E(IMPR)=68.777 E(VDW )=17.874 E(CDIH)=51.809 E(NOE )=26.123 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1646.416 E(kin)=792.896 temperature=988.856 | | Etotal =853.520 grad(E)=65.152 E(BOND)=291.609 E(ANGL)=368.999 | | E(IMPR)=108.113 E(VDW )=18.726 E(CDIH)=55.904 E(NOE )=10.169 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1640.386 E(kin)=810.885 temperature=1011.291 | | Etotal =829.501 grad(E)=67.550 E(BOND)=272.378 E(ANGL)=386.719 | | E(IMPR)=83.303 E(VDW )=20.893 E(CDIH)=48.077 E(NOE )=18.130 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1615.520 E(kin)=810.112 temperature=1010.327 | | Etotal =805.408 grad(E)=67.682 E(BOND)=295.663 E(ANGL)=354.280 | | E(IMPR)=80.936 E(VDW )=20.883 E(CDIH)=36.379 E(NOE )=17.267 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1617.238 E(kin)=795.273 temperature=991.821 | | Etotal =821.965 grad(E)=68.655 E(BOND)=288.418 E(ANGL)=356.832 | | E(IMPR)=84.106 E(VDW )=20.191 E(CDIH)=48.653 E(NOE )=23.765 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1611.897 E(kin)=816.314 temperature=1018.061 | | Etotal =795.583 grad(E)=66.722 E(BOND)=282.047 E(ANGL)=365.647 | | E(IMPR)=63.630 E(VDW )=18.219 E(CDIH)=34.733 E(NOE )=31.307 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1613.841 E(kin)=772.518 temperature=963.442 | | Etotal =841.323 grad(E)=68.405 E(BOND)=275.271 E(ANGL)=406.950 | | E(IMPR)=82.230 E(VDW )=16.430 E(CDIH)=27.115 E(NOE )=33.326 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1657.674 E(kin)=767.569 temperature=957.269 | | Etotal =890.105 grad(E)=71.462 E(BOND)=279.098 E(ANGL)=425.943 | | E(IMPR)=100.337 E(VDW )=15.943 E(CDIH)=27.702 E(NOE )=41.081 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1606.446 E(kin)=825.806 temperature=1029.900 | | Etotal =780.640 grad(E)=68.149 E(BOND)=291.393 E(ANGL)=330.728 | | E(IMPR)=78.230 E(VDW )=15.493 E(CDIH)=25.758 E(NOE )=39.038 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1646.276 E(kin)=802.083 temperature=1000.313 | | Etotal =844.194 grad(E)=70.444 E(BOND)=284.344 E(ANGL)=385.185 | | E(IMPR)=95.336 E(VDW )=17.038 E(CDIH)=39.217 E(NOE )=23.072 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1620.490 E(kin)=863.509 temperature=1076.920 | | Etotal =756.981 grad(E)=64.216 E(BOND)=262.839 E(ANGL)=351.772 | | E(IMPR)=75.455 E(VDW )=18.996 E(CDIH)=36.314 E(NOE )=11.606 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1614.316 E(kin)=824.226 temperature=1027.929 | | Etotal =790.091 grad(E)=67.888 E(BOND)=277.950 E(ANGL)=358.056 | | E(IMPR)=87.490 E(VDW )=19.092 E(CDIH)=32.816 E(NOE )=14.686 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1611.486 E(kin)=779.899 temperature=972.647 | | Etotal =831.587 grad(E)=71.284 E(BOND)=328.698 E(ANGL)=375.695 | | E(IMPR)=56.322 E(VDW )=19.320 E(CDIH)=35.806 E(NOE )=15.745 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1600.534 E(kin)=824.868 temperature=1028.730 | | Etotal =775.666 grad(E)=68.956 E(BOND)=312.782 E(ANGL)=330.057 | | E(IMPR)=74.784 E(VDW )=20.287 E(CDIH)=18.713 E(NOE )=19.042 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1640.390 E(kin)=801.055 temperature=999.031 | | Etotal =839.335 grad(E)=68.361 E(BOND)=308.064 E(ANGL)=386.627 | | E(IMPR)=68.733 E(VDW )=17.416 E(CDIH)=25.302 E(NOE )=33.193 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1609.596 E(kin)=800.285 temperature=998.071 | | Etotal =809.311 grad(E)=68.613 E(BOND)=291.212 E(ANGL)=384.031 | | E(IMPR)=62.316 E(VDW )=16.586 E(CDIH)=34.041 E(NOE )=21.126 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1601.683 E(kin)=799.312 temperature=996.857 | | Etotal =802.372 grad(E)=66.639 E(BOND)=263.914 E(ANGL)=400.543 | | E(IMPR)=79.810 E(VDW )=15.807 E(CDIH)=22.119 E(NOE )=20.179 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1604.003 E(kin)=792.622 temperature=988.514 | | Etotal =811.381 grad(E)=67.862 E(BOND)=280.010 E(ANGL)=388.644 | | E(IMPR)=86.121 E(VDW )=16.044 E(CDIH)=25.593 E(NOE )=14.969 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1605.484 E(kin)=772.152 temperature=962.985 | | Etotal =833.332 grad(E)=70.233 E(BOND)=297.048 E(ANGL)=384.172 | | E(IMPR)=78.221 E(VDW )=15.282 E(CDIH)=19.386 E(NOE )=39.223 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1607.718 E(kin)=841.182 temperature=1049.076 | | Etotal =766.535 grad(E)=66.635 E(BOND)=274.492 E(ANGL)=338.317 | | E(IMPR)=88.449 E(VDW )=15.299 E(CDIH)=19.981 E(NOE )=29.997 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1606.097 E(kin)=761.107 temperature=949.211 | | Etotal =844.990 grad(E)=71.454 E(BOND)=311.136 E(ANGL)=384.884 | | E(IMPR)=97.237 E(VDW )=15.886 E(CDIH)=24.762 E(NOE )=11.086 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2869.034 E(kin)=813.678 temperature=1014.774 | | Etotal =2055.356 grad(E)=148.103 E(BOND)=267.452 E(ANGL)=964.957 | | E(IMPR)=769.630 E(VDW )=15.802 E(CDIH)=30.549 E(NOE )=6.966 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1819.660 E(kin)=822.888 temperature=1026.261 | | Etotal =996.772 grad(E)=102.307 E(BOND)=307.277 E(ANGL)=431.625 | | E(IMPR)=185.499 E(VDW )=16.383 E(CDIH)=36.579 E(NOE )=19.409 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1732.038 E(kin)=840.428 temperature=1048.135 | | Etotal =891.610 grad(E)=100.569 E(BOND)=303.979 E(ANGL)=375.743 | | E(IMPR)=147.013 E(VDW )=17.341 E(CDIH)=34.325 E(NOE )=13.209 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1732.659 E(kin)=788.910 temperature=983.885 | | Etotal =943.748 grad(E)=98.656 E(BOND)=277.102 E(ANGL)=439.519 | | E(IMPR)=150.927 E(VDW )=18.887 E(CDIH)=37.584 E(NOE )=19.730 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1739.657 E(kin)=796.128 temperature=992.887 | | Etotal =943.529 grad(E)=104.010 E(BOND)=327.645 E(ANGL)=380.138 | | E(IMPR)=141.587 E(VDW )=20.018 E(CDIH)=50.657 E(NOE )=23.483 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1701.320 E(kin)=816.227 temperature=1017.953 | | Etotal =885.094 grad(E)=94.746 E(BOND)=276.165 E(ANGL)=397.379 | | E(IMPR)=137.146 E(VDW )=20.089 E(CDIH)=38.517 E(NOE )=15.799 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1696.327 E(kin)=853.827 temperature=1064.846 | | Etotal =842.500 grad(E)=98.500 E(BOND)=228.159 E(ANGL)=434.970 | | E(IMPR)=116.470 E(VDW )=18.603 E(CDIH)=29.313 E(NOE )=14.986 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1667.168 E(kin)=779.573 temperature=972.240 | | Etotal =887.596 grad(E)=95.911 E(BOND)=301.212 E(ANGL)=406.902 | | E(IMPR)=122.057 E(VDW )=17.822 E(CDIH)=28.349 E(NOE )=11.254 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1683.927 E(kin)=770.168 temperature=960.511 | | Etotal =913.759 grad(E)=97.608 E(BOND)=267.241 E(ANGL)=446.853 | | E(IMPR)=123.304 E(VDW )=16.576 E(CDIH)=32.659 E(NOE )=27.125 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1694.214 E(kin)=804.734 temperature=1003.620 | | Etotal =889.480 grad(E)=101.079 E(BOND)=270.627 E(ANGL)=426.804 | | E(IMPR)=115.844 E(VDW )=16.859 E(CDIH)=38.754 E(NOE )=20.592 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1703.316 E(kin)=825.787 temperature=1029.876 | | Etotal =877.529 grad(E)=100.063 E(BOND)=277.445 E(ANGL)=379.759 | | E(IMPR)=139.563 E(VDW )=17.062 E(CDIH)=45.586 E(NOE )=18.113 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1694.267 E(kin)=808.493 temperature=1008.308 | | Etotal =885.774 grad(E)=96.229 E(BOND)=294.342 E(ANGL)=392.257 | | E(IMPR)=128.982 E(VDW )=16.283 E(CDIH)=41.298 E(NOE )=12.612 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1687.998 E(kin)=821.969 temperature=1025.114 | | Etotal =866.029 grad(E)=97.806 E(BOND)=275.636 E(ANGL)=390.732 | | E(IMPR)=126.762 E(VDW )=17.451 E(CDIH)=40.598 E(NOE )=14.850 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1684.321 E(kin)=790.489 temperature=985.854 | | Etotal =893.831 grad(E)=94.908 E(BOND)=271.448 E(ANGL)=422.334 | | E(IMPR)=127.449 E(VDW )=19.800 E(CDIH)=38.024 E(NOE )=14.777 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1703.179 E(kin)=845.094 temperature=1053.955 | | Etotal =858.085 grad(E)=92.079 E(BOND)=265.877 E(ANGL)=416.709 | | E(IMPR)=103.583 E(VDW )=19.844 E(CDIH)=34.234 E(NOE )=17.838 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1704.448 E(kin)=782.473 temperature=975.857 | | Etotal =921.976 grad(E)=97.886 E(BOND)=304.123 E(ANGL)=434.858 | | E(IMPR)=112.683 E(VDW )=17.964 E(CDIH)=32.056 E(NOE )=20.291 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1700.272 E(kin)=775.059 temperature=966.611 | | Etotal =925.213 grad(E)=98.267 E(BOND)=315.188 E(ANGL)=430.466 | | E(IMPR)=101.462 E(VDW )=16.714 E(CDIH)=31.435 E(NOE )=29.948 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1691.157 E(kin)=837.819 temperature=1044.882 | | Etotal =853.338 grad(E)=93.744 E(BOND)=274.479 E(ANGL)=395.112 | | E(IMPR)=99.435 E(VDW )=18.971 E(CDIH)=38.180 E(NOE )=27.161 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1711.729 E(kin)=777.365 temperature=969.486 | | Etotal =934.365 grad(E)=98.809 E(BOND)=284.536 E(ANGL)=458.404 | | E(IMPR)=117.853 E(VDW )=19.325 E(CDIH)=40.443 E(NOE )=13.804 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1719.158 E(kin)=772.168 temperature=963.005 | | Etotal =946.990 grad(E)=101.075 E(BOND)=330.471 E(ANGL)=430.884 | | E(IMPR)=105.426 E(VDW )=19.254 E(CDIH)=31.198 E(NOE )=29.757 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1717.200 E(kin)=854.313 temperature=1065.452 | | Etotal =862.886 grad(E)=96.890 E(BOND)=270.640 E(ANGL)=434.932 | | E(IMPR)=91.187 E(VDW )=17.801 E(CDIH)=28.414 E(NOE )=19.912 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1687.485 E(kin)=813.039 temperature=1013.977 | | Etotal =874.445 grad(E)=91.470 E(BOND)=304.389 E(ANGL)=401.855 | | E(IMPR)=97.736 E(VDW )=16.946 E(CDIH)=37.733 E(NOE )=15.787 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1687.950 E(kin)=795.669 temperature=992.315 | | Etotal =892.281 grad(E)=98.545 E(BOND)=274.490 E(ANGL)=455.607 | | E(IMPR)=92.618 E(VDW )=14.919 E(CDIH)=31.640 E(NOE )=23.008 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1683.804 E(kin)=788.364 temperature=983.204 | | Etotal =895.440 grad(E)=97.192 E(BOND)=251.295 E(ANGL)=440.413 | | E(IMPR)=123.069 E(VDW )=14.682 E(CDIH)=26.811 E(NOE )=39.170 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1721.897 E(kin)=780.497 temperature=973.392 | | Etotal =941.401 grad(E)=106.829 E(BOND)=340.053 E(ANGL)=410.317 | | E(IMPR)=119.277 E(VDW )=14.575 E(CDIH)=26.558 E(NOE )=30.621 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1713.965 E(kin)=794.176 temperature=990.453 | | Etotal =919.789 grad(E)=100.856 E(BOND)=333.095 E(ANGL)=427.433 | | E(IMPR)=87.091 E(VDW )=14.820 E(CDIH)=37.034 E(NOE )=20.317 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1718.423 E(kin)=829.559 temperature=1034.580 | | Etotal =888.864 grad(E)=97.929 E(BOND)=312.636 E(ANGL)=395.965 | | E(IMPR)=104.113 E(VDW )=14.795 E(CDIH)=42.333 E(NOE )=19.022 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1697.942 E(kin)=776.802 temperature=968.784 | | Etotal =921.141 grad(E)=100.826 E(BOND)=304.920 E(ANGL)=448.579 | | E(IMPR)=93.242 E(VDW )=15.152 E(CDIH)=36.943 E(NOE )=22.304 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1722.800 E(kin)=762.593 temperature=951.064 | | Etotal =960.207 grad(E)=106.007 E(BOND)=339.331 E(ANGL)=416.216 | | E(IMPR)=136.540 E(VDW )=15.819 E(CDIH)=33.315 E(NOE )=18.987 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1708.461 E(kin)=837.224 temperature=1044.140 | | Etotal =871.237 grad(E)=95.933 E(BOND)=272.404 E(ANGL)=435.936 | | E(IMPR)=94.915 E(VDW )=15.454 E(CDIH)=32.624 E(NOE )=19.904 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1718.694 E(kin)=785.030 temperature=979.046 | | Etotal =933.663 grad(E)=103.553 E(BOND)=330.004 E(ANGL)=417.976 | | E(IMPR)=125.410 E(VDW )=16.458 E(CDIH)=34.341 E(NOE )=9.475 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1693.225 E(kin)=765.256 temperature=954.385 | | Etotal =927.968 grad(E)=102.508 E(BOND)=292.309 E(ANGL)=454.020 | | E(IMPR)=112.948 E(VDW )=15.929 E(CDIH)=31.682 E(NOE )=21.081 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1723.394 E(kin)=830.217 temperature=1035.400 | | Etotal =893.177 grad(E)=96.390 E(BOND)=271.032 E(ANGL)=451.718 | | E(IMPR)=101.176 E(VDW )=17.203 E(CDIH)=33.360 E(NOE )=18.687 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1699.740 E(kin)=767.388 temperature=957.043 | | Etotal =932.352 grad(E)=100.527 E(BOND)=281.401 E(ANGL)=443.201 | | E(IMPR)=133.953 E(VDW )=17.307 E(CDIH)=39.209 E(NOE )=17.281 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1713.442 E(kin)=789.758 temperature=984.942 | | Etotal =923.684 grad(E)=98.084 E(BOND)=266.472 E(ANGL)=467.734 | | E(IMPR)=102.130 E(VDW )=16.757 E(CDIH)=45.399 E(NOE )=25.192 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1726.656 E(kin)=814.554 temperature=1015.866 | | Etotal =912.102 grad(E)=100.018 E(BOND)=254.889 E(ANGL)=451.865 | | E(IMPR)=122.849 E(VDW )=15.527 E(CDIH)=39.599 E(NOE )=27.373 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1712.771 E(kin)=776.596 temperature=968.527 | | Etotal =936.176 grad(E)=98.168 E(BOND)=346.152 E(ANGL)=407.295 | | E(IMPR)=95.139 E(VDW )=16.416 E(CDIH)=47.494 E(NOE )=23.681 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1694.121 E(kin)=816.342 temperature=1018.097 | | Etotal =877.779 grad(E)=95.790 E(BOND)=263.351 E(ANGL)=414.956 | | E(IMPR)=121.223 E(VDW )=17.719 E(CDIH)=46.719 E(NOE )=13.811 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1712.617 E(kin)=834.458 temperature=1040.689 | | Etotal =878.160 grad(E)=98.014 E(BOND)=266.233 E(ANGL)=389.552 | | E(IMPR)=138.851 E(VDW )=19.252 E(CDIH)=44.916 E(NOE )=19.356 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1700.557 E(kin)=784.784 temperature=978.739 | | Etotal =915.774 grad(E)=98.369 E(BOND)=277.514 E(ANGL)=437.147 | | E(IMPR)=117.561 E(VDW )=18.481 E(CDIH)=39.092 E(NOE )=25.979 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1708.928 E(kin)=797.771 temperature=994.936 | | Etotal =911.157 grad(E)=96.359 E(BOND)=304.810 E(ANGL)=400.376 | | E(IMPR)=125.899 E(VDW )=14.346 E(CDIH)=37.705 E(NOE )=28.020 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1694.193 E(kin)=810.253 temperature=1010.502 | | Etotal =883.940 grad(E)=93.000 E(BOND)=302.707 E(ANGL)=382.111 | | E(IMPR)=107.008 E(VDW )=13.424 E(CDIH)=46.087 E(NOE )=32.603 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1690.287 E(kin)=845.602 temperature=1054.588 | | Etotal =844.685 grad(E)=94.797 E(BOND)=266.102 E(ANGL)=396.472 | | E(IMPR)=106.612 E(VDW )=14.562 E(CDIH)=45.301 E(NOE )=15.636 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1709.278 E(kin)=790.693 temperature=986.109 | | Etotal =918.585 grad(E)=99.419 E(BOND)=307.402 E(ANGL)=408.872 | | E(IMPR)=130.276 E(VDW )=14.834 E(CDIH)=37.779 E(NOE )=19.422 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1724.916 E(kin)=779.059 temperature=971.599 | | Etotal =945.857 grad(E)=98.685 E(BOND)=316.873 E(ANGL)=448.854 | | E(IMPR)=108.094 E(VDW )=13.964 E(CDIH)=35.764 E(NOE )=22.308 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1717.104 E(kin)=826.783 temperature=1031.118 | | Etotal =890.321 grad(E)=95.863 E(BOND)=294.064 E(ANGL)=420.583 | | E(IMPR)=92.397 E(VDW )=13.930 E(CDIH)=30.892 E(NOE )=38.454 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1691.830 E(kin)=795.962 temperature=992.680 | | Etotal =895.868 grad(E)=97.304 E(BOND)=298.648 E(ANGL)=381.801 | | E(IMPR)=145.083 E(VDW )=15.180 E(CDIH)=34.311 E(NOE )=20.844 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1717.642 E(kin)=805.635 temperature=1004.744 | | Etotal =912.006 grad(E)=97.481 E(BOND)=327.298 E(ANGL)=402.420 | | E(IMPR)=101.412 E(VDW )=16.487 E(CDIH)=43.496 E(NOE )=20.894 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1685.086 E(kin)=836.523 temperature=1043.265 | | Etotal =848.564 grad(E)=91.732 E(BOND)=270.948 E(ANGL)=415.824 | | E(IMPR)=80.839 E(VDW )=15.602 E(CDIH)=36.076 E(NOE )=29.274 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1689.308 E(kin)=796.680 temperature=993.575 | | Etotal =892.628 grad(E)=97.023 E(BOND)=237.526 E(ANGL)=482.392 | | E(IMPR)=102.844 E(VDW )=15.312 E(CDIH)=34.308 E(NOE )=20.247 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1695.311 E(kin)=776.282 temperature=968.136 | | Etotal =919.029 grad(E)=97.192 E(BOND)=297.003 E(ANGL)=449.476 | | E(IMPR)=100.553 E(VDW )=15.845 E(CDIH)=34.560 E(NOE )=21.592 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1687.949 E(kin)=761.768 temperature=950.035 | | Etotal =926.181 grad(E)=94.335 E(BOND)=330.962 E(ANGL)=386.864 | | E(IMPR)=130.440 E(VDW )=16.912 E(CDIH)=39.921 E(NOE )=21.081 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1696.766 E(kin)=761.315 temperature=949.469 | | Etotal =935.451 grad(E)=100.539 E(BOND)=323.804 E(ANGL)=436.761 | | E(IMPR)=108.953 E(VDW )=16.861 E(CDIH)=33.976 E(NOE )=15.096 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1684.428 E(kin)=830.361 temperature=1035.580 | | Etotal =854.067 grad(E)=92.694 E(BOND)=266.095 E(ANGL)=418.511 | | E(IMPR)=104.866 E(VDW )=16.626 E(CDIH)=27.051 E(NOE )=20.918 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1683.923 E(kin)=766.399 temperature=955.810 | | Etotal =917.525 grad(E)=97.325 E(BOND)=333.011 E(ANGL)=418.667 | | E(IMPR)=105.126 E(VDW )=16.929 E(CDIH)=22.998 E(NOE )=20.793 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1695.896 E(kin)=832.413 temperature=1038.140 | | Etotal =863.483 grad(E)=92.999 E(BOND)=312.188 E(ANGL)=384.345 | | E(IMPR)=102.699 E(VDW )=18.703 E(CDIH)=25.043 E(NOE )=20.505 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1675.049 E(kin)=775.998 temperature=967.782 | | Etotal =899.051 grad(E)=95.548 E(BOND)=305.837 E(ANGL)=414.699 | | E(IMPR)=111.911 E(VDW )=18.264 E(CDIH)=28.735 E(NOE )=19.606 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1681.109 E(kin)=816.881 temperature=1018.768 | | Etotal =864.229 grad(E)=94.211 E(BOND)=259.775 E(ANGL)=428.986 | | E(IMPR)=105.648 E(VDW )=18.356 E(CDIH)=27.423 E(NOE )=24.040 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1685.789 E(kin)=844.717 temperature=1053.485 | | Etotal =841.072 grad(E)=94.766 E(BOND)=310.821 E(ANGL)=355.235 | | E(IMPR)=102.248 E(VDW )=17.233 E(CDIH)=28.201 E(NOE )=27.332 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1673.327 E(kin)=842.403 temperature=1050.598 | | Etotal =830.924 grad(E)=90.017 E(BOND)=302.382 E(ANGL)=383.121 | | E(IMPR)=84.625 E(VDW )=16.787 E(CDIH)=25.898 E(NOE )=18.112 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1675.363 E(kin)=820.717 temperature=1023.553 | | Etotal =854.645 grad(E)=96.080 E(BOND)=288.404 E(ANGL)=404.490 | | E(IMPR)=106.969 E(VDW )=16.917 E(CDIH)=24.387 E(NOE )=13.478 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1689.437 E(kin)=788.024 temperature=982.779 | | Etotal =901.413 grad(E)=100.042 E(BOND)=310.956 E(ANGL)=420.515 | | E(IMPR)=108.698 E(VDW )=18.114 E(CDIH)=22.828 E(NOE )=20.301 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1685.940 E(kin)=775.808 temperature=967.545 | | Etotal =910.132 grad(E)=95.760 E(BOND)=327.584 E(ANGL)=422.394 | | E(IMPR)=96.526 E(VDW )=17.862 E(CDIH)=29.982 E(NOE )=15.785 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1710.988 E(kin)=751.879 temperature=937.702 | | Etotal =959.109 grad(E)=100.415 E(BOND)=323.469 E(ANGL)=422.852 | | E(IMPR)=143.921 E(VDW )=17.504 E(CDIH)=31.091 E(NOE )=20.272 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1728.075 E(kin)=820.321 temperature=1023.059 | | Etotal =907.753 grad(E)=96.468 E(BOND)=250.430 E(ANGL)=442.706 | | E(IMPR)=130.461 E(VDW )=16.047 E(CDIH)=43.136 E(NOE )=24.972 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1707.406 E(kin)=807.906 temperature=1007.576 | | Etotal =899.499 grad(E)=94.707 E(BOND)=327.715 E(ANGL)=392.552 | | E(IMPR)=106.366 E(VDW )=17.597 E(CDIH)=36.107 E(NOE )=19.163 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1701.669 E(kin)=760.806 temperature=948.836 | | Etotal =940.863 grad(E)=97.946 E(BOND)=312.252 E(ANGL)=449.722 | | E(IMPR)=106.156 E(VDW )=18.371 E(CDIH)=37.389 E(NOE )=16.972 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1706.519 E(kin)=829.979 temperature=1035.104 | | Etotal =876.540 grad(E)=93.680 E(BOND)=271.410 E(ANGL)=401.055 | | E(IMPR)=121.001 E(VDW )=19.174 E(CDIH)=39.277 E(NOE )=24.623 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1717.310 E(kin)=875.251 temperature=1091.565 | | Etotal =842.059 grad(E)=95.434 E(BOND)=256.544 E(ANGL)=395.561 | | E(IMPR)=112.987 E(VDW )=20.268 E(CDIH)=43.303 E(NOE )=13.396 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1728.193 E(kin)=791.078 temperature=986.588 | | Etotal =937.116 grad(E)=99.683 E(BOND)=332.091 E(ANGL)=395.153 | | E(IMPR)=123.934 E(VDW )=19.409 E(CDIH)=44.076 E(NOE )=22.453 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1717.868 E(kin)=837.945 temperature=1045.039 | | Etotal =879.923 grad(E)=94.014 E(BOND)=286.933 E(ANGL)=382.562 | | E(IMPR)=123.192 E(VDW )=17.733 E(CDIH)=36.028 E(NOE )=33.475 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1695.724 E(kin)=782.434 temperature=975.808 | | Etotal =913.290 grad(E)=95.936 E(BOND)=289.942 E(ANGL)=436.787 | | E(IMPR)=109.266 E(VDW )=16.443 E(CDIH)=36.558 E(NOE )=24.294 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1708.402 E(kin)=781.062 temperature=974.098 | | Etotal =927.340 grad(E)=98.330 E(BOND)=321.207 E(ANGL)=432.911 | | E(IMPR)=118.351 E(VDW )=15.972 E(CDIH)=28.465 E(NOE )=10.434 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1692.385 E(kin)=779.934 temperature=972.691 | | Etotal =912.451 grad(E)=97.559 E(BOND)=297.430 E(ANGL)=433.533 | | E(IMPR)=106.287 E(VDW )=14.512 E(CDIH)=30.782 E(NOE )=29.907 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1711.753 E(kin)=788.724 temperature=983.653 | | Etotal =923.028 grad(E)=98.570 E(BOND)=313.633 E(ANGL)=427.460 | | E(IMPR)=112.508 E(VDW )=14.637 E(CDIH)=32.634 E(NOE )=22.158 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1688.423 E(kin)=797.546 temperature=994.655 | | Etotal =890.877 grad(E)=95.118 E(BOND)=324.748 E(ANGL)=379.045 | | E(IMPR)=110.441 E(VDW )=15.990 E(CDIH)=38.337 E(NOE )=22.315 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1711.621 E(kin)=835.337 temperature=1041.786 | | Etotal =876.284 grad(E)=96.459 E(BOND)=263.187 E(ANGL)=425.858 | | E(IMPR)=112.573 E(VDW )=16.583 E(CDIH)=36.789 E(NOE )=21.294 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1687.464 E(kin)=804.486 temperature=1003.310 | | Etotal =882.978 grad(E)=98.169 E(BOND)=320.800 E(ANGL)=399.933 | | E(IMPR)=102.946 E(VDW )=16.179 E(CDIH)=27.062 E(NOE )=16.059 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1698.311 E(kin)=768.851 temperature=958.869 | | Etotal =929.460 grad(E)=101.605 E(BOND)=302.882 E(ANGL)=467.503 | | E(IMPR)=102.180 E(VDW )=17.378 E(CDIH)=24.845 E(NOE )=14.671 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1685.018 E(kin)=808.567 temperature=1008.401 | | Etotal =876.450 grad(E)=92.618 E(BOND)=286.929 E(ANGL)=425.904 | | E(IMPR)=95.406 E(VDW )=19.386 E(CDIH)=33.622 E(NOE )=15.203 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1710.575 E(kin)=801.106 temperature=999.095 | | Etotal =909.469 grad(E)=97.414 E(BOND)=322.289 E(ANGL)=395.371 | | E(IMPR)=120.472 E(VDW )=18.396 E(CDIH)=37.255 E(NOE )=15.686 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1705.760 E(kin)=820.546 temperature=1023.340 | | Etotal =885.214 grad(E)=95.588 E(BOND)=320.258 E(ANGL)=399.195 | | E(IMPR)=102.411 E(VDW )=17.580 E(CDIH)=30.785 E(NOE )=14.986 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1710.676 E(kin)=826.709 temperature=1031.025 | | Etotal =883.968 grad(E)=97.305 E(BOND)=332.688 E(ANGL)=389.558 | | E(IMPR)=95.325 E(VDW )=17.683 E(CDIH)=31.132 E(NOE )=17.583 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1724.199 E(kin)=774.926 temperature=966.445 | | Etotal =949.273 grad(E)=100.063 E(BOND)=326.615 E(ANGL)=448.146 | | E(IMPR)=104.640 E(VDW )=18.854 E(CDIH)=29.694 E(NOE )=21.324 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1729.021 E(kin)=810.509 temperature=1010.822 | | Etotal =918.512 grad(E)=101.212 E(BOND)=272.883 E(ANGL)=420.537 | | E(IMPR)=149.871 E(VDW )=18.267 E(CDIH)=39.016 E(NOE )=17.939 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1732.402 E(kin)=752.816 temperature=938.870 | | Etotal =979.586 grad(E)=104.542 E(BOND)=324.223 E(ANGL)=449.437 | | E(IMPR)=129.659 E(VDW )=18.370 E(CDIH)=42.716 E(NOE )=15.182 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1745.240 E(kin)=819.783 temperature=1022.389 | | Etotal =925.456 grad(E)=102.592 E(BOND)=293.599 E(ANGL)=431.044 | | E(IMPR)=127.043 E(VDW )=18.743 E(CDIH)=37.488 E(NOE )=17.539 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1709.735 E(kin)=774.965 temperature=966.493 | | Etotal =934.771 grad(E)=103.202 E(BOND)=311.414 E(ANGL)=436.651 | | E(IMPR)=111.340 E(VDW )=19.388 E(CDIH)=34.823 E(NOE )=21.154 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1717.600 E(kin)=797.856 temperature=995.042 | | Etotal =919.744 grad(E)=98.990 E(BOND)=325.327 E(ANGL)=423.683 | | E(IMPR)=99.795 E(VDW )=18.322 E(CDIH)=30.802 E(NOE )=21.815 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1720.254 E(kin)=826.539 temperature=1030.813 | | Etotal =893.715 grad(E)=95.695 E(BOND)=302.573 E(ANGL)=412.523 | | E(IMPR)=97.846 E(VDW )=19.511 E(CDIH)=38.213 E(NOE )=23.049 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1714.230 E(kin)=803.362 temperature=1001.909 | | Etotal =910.868 grad(E)=99.198 E(BOND)=270.677 E(ANGL)=467.074 | | E(IMPR)=113.209 E(VDW )=18.571 E(CDIH)=25.187 E(NOE )=16.151 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1722.952 E(kin)=799.083 temperature=996.572 | | Etotal =923.869 grad(E)=99.420 E(BOND)=322.282 E(ANGL)=413.294 | | E(IMPR)=117.870 E(VDW )=16.759 E(CDIH)=26.708 E(NOE )=26.956 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1724.782 E(kin)=774.167 temperature=965.499 | | Etotal =950.615 grad(E)=101.866 E(BOND)=347.426 E(ANGL)=422.642 | | E(IMPR)=105.529 E(VDW )=15.875 E(CDIH)=31.400 E(NOE )=27.743 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1710.805 E(kin)=813.540 temperature=1014.602 | | Etotal =897.266 grad(E)=97.911 E(BOND)=300.870 E(ANGL)=400.597 | | E(IMPR)=125.434 E(VDW )=14.957 E(CDIH)=32.435 E(NOE )=22.974 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1707.147 E(kin)=800.423 temperature=998.243 | | Etotal =906.724 grad(E)=98.954 E(BOND)=296.436 E(ANGL)=441.905 | | E(IMPR)=115.428 E(VDW )=14.125 E(CDIH)=27.040 E(NOE )=11.791 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1712.711 E(kin)=762.084 temperature=950.429 | | Etotal =950.627 grad(E)=101.277 E(BOND)=283.032 E(ANGL)=479.614 | | E(IMPR)=108.074 E(VDW )=13.627 E(CDIH)=34.996 E(NOE )=31.284 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1682.353 E(kin)=773.227 temperature=964.325 | | Etotal =909.126 grad(E)=98.832 E(BOND)=327.555 E(ANGL)=429.134 | | E(IMPR)=103.087 E(VDW )=13.905 E(CDIH)=22.970 E(NOE )=12.475 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1702.516 E(kin)=821.795 temperature=1024.897 | | Etotal =880.722 grad(E)=96.093 E(BOND)=310.746 E(ANGL)=423.168 | | E(IMPR)=93.314 E(VDW )=13.314 E(CDIH)=23.559 E(NOE )=16.621 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1687.695 E(kin)=781.544 temperature=974.698 | | Etotal =906.151 grad(E)=99.303 E(BOND)=308.684 E(ANGL)=441.345 | | E(IMPR)=97.020 E(VDW )=14.521 E(CDIH)=21.036 E(NOE )=23.545 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1695.528 E(kin)=789.221 temperature=984.272 | | Etotal =906.308 grad(E)=98.449 E(BOND)=294.997 E(ANGL)=453.400 | | E(IMPR)=104.570 E(VDW )=16.358 E(CDIH)=26.728 E(NOE )=10.255 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1698.419 E(kin)=807.923 temperature=1007.597 | | Etotal =890.496 grad(E)=98.444 E(BOND)=304.741 E(ANGL)=401.820 | | E(IMPR)=112.652 E(VDW )=19.102 E(CDIH)=38.383 E(NOE )=13.798 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1722.999 E(kin)=794.552 temperature=990.922 | | Etotal =928.446 grad(E)=98.172 E(BOND)=319.151 E(ANGL)=404.276 | | E(IMPR)=127.079 E(VDW )=20.859 E(CDIH)=43.374 E(NOE )=13.708 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1731.609 E(kin)=770.725 temperature=961.206 | | Etotal =960.884 grad(E)=101.593 E(BOND)=343.460 E(ANGL)=415.153 | | E(IMPR)=129.068 E(VDW )=24.374 E(CDIH)=36.762 E(NOE )=12.068 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1717.255 E(kin)=801.501 temperature=999.588 | | Etotal =915.753 grad(E)=100.516 E(BOND)=313.655 E(ANGL)=399.730 | | E(IMPR)=126.478 E(VDW )=25.434 E(CDIH)=37.391 E(NOE )=13.066 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1733.526 E(kin)=776.097 temperature=967.905 | | Etotal =957.429 grad(E)=101.301 E(BOND)=326.982 E(ANGL)=450.746 | | E(IMPR)=100.485 E(VDW )=25.519 E(CDIH)=39.497 E(NOE )=14.200 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1742.922 E(kin)=862.642 temperature=1075.840 | | Etotal =880.280 grad(E)=96.573 E(BOND)=283.811 E(ANGL)=418.061 | | E(IMPR)=98.745 E(VDW )=27.060 E(CDIH)=36.633 E(NOE )=15.969 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1727.088 E(kin)=832.156 temperature=1037.819 | | Etotal =894.932 grad(E)=97.165 E(BOND)=301.972 E(ANGL)=386.725 | | E(IMPR)=126.278 E(VDW )=27.961 E(CDIH)=37.050 E(NOE )=14.946 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1722.534 E(kin)=821.501 temperature=1024.530 | | Etotal =901.033 grad(E)=95.485 E(BOND)=284.113 E(ANGL)=438.768 | | E(IMPR)=95.913 E(VDW )=25.510 E(CDIH)=36.845 E(NOE )=19.885 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1731.464 E(kin)=813.944 temperature=1015.106 | | Etotal =917.519 grad(E)=100.878 E(BOND)=256.428 E(ANGL)=431.605 | | E(IMPR)=161.875 E(VDW )=23.015 E(CDIH)=30.346 E(NOE )=14.250 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1693.663 E(kin)=777.776 temperature=969.999 | | Etotal =915.887 grad(E)=98.010 E(BOND)=280.939 E(ANGL)=447.558 | | E(IMPR)=119.107 E(VDW )=21.913 E(CDIH)=27.223 E(NOE )=19.148 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1699.205 E(kin)=757.738 temperature=945.009 | | Etotal =941.467 grad(E)=96.769 E(BOND)=351.676 E(ANGL)=410.466 | | E(IMPR)=104.960 E(VDW )=21.652 E(CDIH)=27.629 E(NOE )=25.084 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1720.816 E(kin)=805.043 temperature=1004.005 | | Etotal =915.773 grad(E)=100.524 E(BOND)=298.741 E(ANGL)=443.935 | | E(IMPR)=110.470 E(VDW )=19.498 E(CDIH)=29.814 E(NOE )=13.315 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1713.421 E(kin)=775.175 temperature=966.755 | | Etotal =938.246 grad(E)=101.562 E(BOND)=334.359 E(ANGL)=430.932 | | E(IMPR)=113.569 E(VDW )=18.036 E(CDIH)=29.906 E(NOE )=11.443 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1725.211 E(kin)=776.247 temperature=968.093 | | Etotal =948.964 grad(E)=103.805 E(BOND)=306.280 E(ANGL)=456.129 | | E(IMPR)=120.722 E(VDW )=16.959 E(CDIH)=31.079 E(NOE )=17.794 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1689.904 E(kin)=836.269 temperature=1042.948 | | Etotal =853.635 grad(E)=94.842 E(BOND)=286.938 E(ANGL)=382.321 | | E(IMPR)=123.092 E(VDW )=17.117 E(CDIH)=27.900 E(NOE )=16.267 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1711.419 E(kin)=726.751 temperature=906.364 | | Etotal =984.668 grad(E)=102.553 E(BOND)=327.834 E(ANGL)=434.901 | | E(IMPR)=161.284 E(VDW )=16.721 E(CDIH)=27.982 E(NOE )=15.945 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1713.347 E(kin)=745.647 temperature=929.930 | | Etotal =967.700 grad(E)=101.970 E(BOND)=327.328 E(ANGL)=444.115 | | E(IMPR)=126.470 E(VDW )=18.412 E(CDIH)=32.441 E(NOE )=18.934 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1722.070 E(kin)=810.739 temperature=1011.109 | | Etotal =911.331 grad(E)=98.392 E(BOND)=253.170 E(ANGL)=439.024 | | E(IMPR)=138.984 E(VDW )=18.663 E(CDIH)=38.589 E(NOE )=22.902 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1700.420 E(kin)=825.235 temperature=1029.187 | | Etotal =875.186 grad(E)=94.769 E(BOND)=301.479 E(ANGL)=403.154 | | E(IMPR)=100.710 E(VDW )=19.399 E(CDIH)=27.476 E(NOE )=22.967 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1731.315 E(kin)=829.960 temperature=1035.080 | | Etotal =901.355 grad(E)=96.917 E(BOND)=298.580 E(ANGL)=414.240 | | E(IMPR)=117.123 E(VDW )=20.299 E(CDIH)=27.706 E(NOE )=23.408 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1724.339 E(kin)=824.851 temperature=1028.708 | | Etotal =899.488 grad(E)=104.113 E(BOND)=297.679 E(ANGL)=407.538 | | E(IMPR)=129.444 E(VDW )=20.613 E(CDIH)=29.721 E(NOE )=14.494 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1704.466 E(kin)=838.144 temperature=1045.287 | | Etotal =866.322 grad(E)=94.769 E(BOND)=270.284 E(ANGL)=419.321 | | E(IMPR)=103.241 E(VDW )=19.079 E(CDIH)=28.394 E(NOE )=26.004 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1711.923 E(kin)=767.399 temperature=957.058 | | Etotal =944.523 grad(E)=100.379 E(BOND)=341.016 E(ANGL)=437.650 | | E(IMPR)=98.165 E(VDW )=18.870 E(CDIH)=29.516 E(NOE )=19.306 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1698.169 E(kin)=795.771 temperature=992.441 | | Etotal =902.398 grad(E)=97.387 E(BOND)=289.149 E(ANGL)=423.801 | | E(IMPR)=124.937 E(VDW )=19.715 E(CDIH)=32.375 E(NOE )=12.421 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1708.932 E(kin)=817.021 temperature=1018.944 | | Etotal =891.911 grad(E)=99.874 E(BOND)=302.606 E(ANGL)=402.653 | | E(IMPR)=128.203 E(VDW )=19.824 E(CDIH)=31.712 E(NOE )=6.913 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1701.043 E(kin)=806.314 temperature=1005.590 | | Etotal =894.729 grad(E)=102.419 E(BOND)=335.164 E(ANGL)=391.845 | | E(IMPR)=101.957 E(VDW )=17.881 E(CDIH)=34.680 E(NOE )=13.202 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1717.294 E(kin)=818.689 temperature=1021.024 | | Etotal =898.605 grad(E)=97.486 E(BOND)=302.340 E(ANGL)=401.954 | | E(IMPR)=123.630 E(VDW )=18.981 E(CDIH)=34.186 E(NOE )=17.514 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1727.887 E(kin)=828.918 temperature=1033.780 | | Etotal =898.970 grad(E)=102.725 E(BOND)=289.647 E(ANGL)=395.085 | | E(IMPR)=142.751 E(VDW )=19.448 E(CDIH)=31.797 E(NOE )=20.241 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1710.780 E(kin)=803.034 temperature=1001.499 | | Etotal =907.746 grad(E)=102.521 E(BOND)=284.697 E(ANGL)=424.334 | | E(IMPR)=127.370 E(VDW )=19.568 E(CDIH)=33.644 E(NOE )=18.134 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1708.700 E(kin)=760.970 temperature=949.040 | | Etotal =947.730 grad(E)=102.743 E(BOND)=321.291 E(ANGL)=435.152 | | E(IMPR)=124.509 E(VDW )=18.586 E(CDIH)=27.978 E(NOE )=20.215 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1719.599 E(kin)=851.302 temperature=1061.696 | | Etotal =868.298 grad(E)=100.081 E(BOND)=261.628 E(ANGL)=412.637 | | E(IMPR)=132.293 E(VDW )=20.071 E(CDIH)=26.418 E(NOE )=15.251 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1723.125 E(kin)=783.582 temperature=977.240 | | Etotal =939.543 grad(E)=101.094 E(BOND)=327.712 E(ANGL)=411.253 | | E(IMPR)=125.898 E(VDW )=21.911 E(CDIH)=36.337 E(NOE )=16.432 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1716.117 E(kin)=808.827 temperature=1008.725 | | Etotal =907.290 grad(E)=98.063 E(BOND)=302.375 E(ANGL)=411.808 | | E(IMPR)=120.971 E(VDW )=20.150 E(CDIH)=32.025 E(NOE )=19.962 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1729.971 E(kin)=831.931 temperature=1037.538 | | Etotal =898.041 grad(E)=99.613 E(BOND)=280.754 E(ANGL)=428.181 | | E(IMPR)=126.503 E(VDW )=20.628 E(CDIH)=26.862 E(NOE )=15.113 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2785.648 E(kin)=848.760 temperature=1058.526 | | Etotal =1936.888 grad(E)=108.969 E(BOND)=311.754 E(ANGL)=365.800 | | E(IMPR)=114.103 E(VDW )=15.530 E(CDIH)=1117.219 E(NOE )=12.483 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1505.196 E(kin)=745.756 temperature=930.066 | | Etotal =759.439 grad(E)=77.432 E(BOND)=200.807 E(ANGL)=332.158 | | E(IMPR)=97.229 E(VDW )=13.025 E(CDIH)=54.904 E(NOE )=61.315 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979017 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1509.672 E(kin)=745.756 temperature=930.066 | | Etotal =763.916 grad(E)=77.432 E(BOND)=200.807 E(ANGL)=332.158 | | E(IMPR)=97.229 E(VDW )=17.502 E(CDIH)=54.904 E(NOE )=61.315 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1481.571 E(kin)=744.017 temperature=927.897 | | Etotal =737.555 grad(E)=78.329 E(BOND)=194.609 E(ANGL)=334.921 | | E(IMPR)=86.919 E(VDW )=17.225 E(CDIH)=13.151 E(NOE )=90.729 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03100 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1487.491 E(kin)=744.017 temperature=927.897 | | Etotal =743.474 grad(E)=78.331 E(BOND)=194.609 E(ANGL)=334.921 | | E(IMPR)=86.919 E(VDW )=23.145 E(CDIH)=13.151 E(NOE )=90.729 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1379.762 E(kin)=696.994 temperature=869.253 | | Etotal =682.767 grad(E)=70.539 E(BOND)=185.070 E(ANGL)=307.630 | | E(IMPR)=61.063 E(VDW )=17.707 E(CDIH)=44.188 E(NOE )=67.109 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02265 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1385.482 E(kin)=696.994 temperature=869.253 | | Etotal =688.488 grad(E)=70.542 E(BOND)=185.070 E(ANGL)=307.630 | | E(IMPR)=61.063 E(VDW )=23.428 E(CDIH)=44.188 E(NOE )=67.109 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1348.687 E(kin)=611.183 temperature=762.233 | | Etotal =737.504 grad(E)=75.543 E(BOND)=199.233 E(ANGL)=318.965 | | E(IMPR)=75.578 E(VDW )=16.509 E(CDIH)=10.593 E(NOE )=116.625 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952791 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1353.676 E(kin)=611.183 temperature=762.233 | | Etotal =742.493 grad(E)=75.546 E(BOND)=199.233 E(ANGL)=318.965 | | E(IMPR)=75.578 E(VDW )=21.499 E(CDIH)=10.593 E(NOE )=116.625 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1311.411 E(kin)=608.055 temperature=758.332 | | Etotal =703.356 grad(E)=70.419 E(BOND)=182.069 E(ANGL)=326.211 | | E(IMPR)=80.163 E(VDW )=28.817 E(CDIH)=22.135 E(NOE )=63.961 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01111 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1320.462 E(kin)=608.055 temperature=758.332 | | Etotal =712.408 grad(E)=70.421 E(BOND)=182.069 E(ANGL)=326.211 | | E(IMPR)=80.163 E(VDW )=37.868 E(CDIH)=22.135 E(NOE )=63.961 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1186.432 E(kin)=582.753 temperature=726.778 | | Etotal =603.679 grad(E)=73.276 E(BOND)=165.952 E(ANGL)=246.049 | | E(IMPR)=75.509 E(VDW )=21.548 E(CDIH)=27.335 E(NOE )=67.287 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03825 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1192.548 E(kin)=582.753 temperature=726.778 | | Etotal =609.795 grad(E)=73.285 E(BOND)=165.952 E(ANGL)=246.049 | | E(IMPR)=75.509 E(VDW )=27.665 E(CDIH)=27.335 E(NOE )=67.287 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1153.115 E(kin)=545.034 temperature=679.736 | | Etotal =608.081 grad(E)=72.192 E(BOND)=173.667 E(ANGL)=256.163 | | E(IMPR)=61.219 E(VDW )=25.082 E(CDIH)=25.231 E(NOE )=66.718 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04575 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1159.987 E(kin)=545.034 temperature=679.736 | | Etotal =614.953 grad(E)=72.210 E(BOND)=173.667 E(ANGL)=256.163 | | E(IMPR)=61.219 E(VDW )=31.954 E(CDIH)=25.231 E(NOE )=66.718 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1075.751 E(kin)=488.781 temperature=609.581 | | Etotal =586.969 grad(E)=72.113 E(BOND)=168.256 E(ANGL)=253.815 | | E(IMPR)=59.084 E(VDW )=22.192 E(CDIH)=23.559 E(NOE )=60.063 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01597 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1081.435 E(kin)=488.781 temperature=609.581 | | Etotal =592.653 grad(E)=72.117 E(BOND)=168.256 E(ANGL)=253.815 | | E(IMPR)=59.084 E(VDW )=27.876 E(CDIH)=23.559 E(NOE )=60.063 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1000.069 E(kin)=461.907 temperature=576.065 | | Etotal =538.162 grad(E)=70.285 E(BOND)=142.345 E(ANGL)=237.373 | | E(IMPR)=52.181 E(VDW )=29.532 E(CDIH)=22.609 E(NOE )=54.122 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04739 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1007.177 E(kin)=461.907 temperature=576.065 | | Etotal =545.270 grad(E)=70.313 E(BOND)=142.345 E(ANGL)=237.373 | | E(IMPR)=52.181 E(VDW )=36.640 E(CDIH)=22.609 E(NOE )=54.122 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=930.084 E(kin)=399.733 temperature=498.525 | | Etotal =530.351 grad(E)=68.427 E(BOND)=136.459 E(ANGL)=218.507 | | E(IMPR)=73.895 E(VDW )=24.813 E(CDIH)=20.341 E(NOE )=56.336 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997050 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=935.463 E(kin)=399.733 temperature=498.525 | | Etotal =535.730 grad(E)=68.455 E(BOND)=136.459 E(ANGL)=218.507 | | E(IMPR)=73.895 E(VDW )=30.192 E(CDIH)=20.341 E(NOE )=56.336 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=840.644 E(kin)=357.655 temperature=446.048 | | Etotal =482.989 grad(E)=63.869 E(BOND)=125.544 E(ANGL)=207.790 | | E(IMPR)=43.543 E(VDW )=30.714 E(CDIH)=14.826 E(NOE )=60.571 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991217 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=846.935 E(kin)=357.655 temperature=446.048 | | Etotal =489.279 grad(E)=63.897 E(BOND)=125.544 E(ANGL)=207.790 | | E(IMPR)=43.543 E(VDW )=37.005 E(CDIH)=14.826 E(NOE )=60.571 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=776.530 E(kin)=316.579 temperature=394.820 | | Etotal =459.950 grad(E)=63.630 E(BOND)=120.531 E(ANGL)=182.695 | | E(IMPR)=48.413 E(VDW )=32.549 E(CDIH)=21.832 E(NOE )=53.930 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987051 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=783.559 E(kin)=316.579 temperature=394.820 | | Etotal =466.980 grad(E)=63.629 E(BOND)=120.531 E(ANGL)=182.695 | | E(IMPR)=48.413 E(VDW )=39.578 E(CDIH)=21.832 E(NOE )=53.930 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=676.956 E(kin)=277.430 temperature=345.995 | | Etotal =399.526 grad(E)=57.707 E(BOND)=97.541 E(ANGL)=166.925 | | E(IMPR)=47.377 E(VDW )=23.093 E(CDIH)=17.763 E(NOE )=46.828 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988558 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=680.011 E(kin)=277.430 temperature=345.995 | | Etotal =402.581 grad(E)=57.737 E(BOND)=97.541 E(ANGL)=166.925 | | E(IMPR)=47.377 E(VDW )=26.148 E(CDIH)=17.763 E(NOE )=46.828 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=607.827 E(kin)=230.873 temperature=287.932 | | Etotal =376.954 grad(E)=55.205 E(BOND)=96.079 E(ANGL)=150.699 | | E(IMPR)=36.581 E(VDW )=27.623 E(CDIH)=19.651 E(NOE )=46.320 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959773 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=610.900 E(kin)=230.873 temperature=287.932 | | Etotal =380.028 grad(E)=55.202 E(BOND)=96.079 E(ANGL)=150.699 | | E(IMPR)=36.581 E(VDW )=30.697 E(CDIH)=19.651 E(NOE )=46.320 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=522.193 E(kin)=204.357 temperature=254.863 | | Etotal =317.836 grad(E)=47.171 E(BOND)=82.871 E(ANGL)=116.644 | | E(IMPR)=29.208 E(VDW )=21.299 E(CDIH)=15.316 E(NOE )=52.498 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01945 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=524.249 E(kin)=204.357 temperature=254.863 | | Etotal =319.892 grad(E)=47.215 E(BOND)=82.871 E(ANGL)=116.644 | | E(IMPR)=29.208 E(VDW )=23.356 E(CDIH)=15.316 E(NOE )=52.498 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=428.707 E(kin)=154.231 temperature=192.349 | | Etotal =274.475 grad(E)=44.954 E(BOND)=62.871 E(ANGL)=104.309 | | E(IMPR)=22.991 E(VDW )=9.679 E(CDIH)=16.955 E(NOE )=57.670 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961744 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=427.694 E(kin)=154.231 temperature=192.349 | | Etotal =273.462 grad(E)=44.972 E(BOND)=62.871 E(ANGL)=104.309 | | E(IMPR)=22.991 E(VDW )=8.666 E(CDIH)=16.955 E(NOE )=57.670 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.770 E(kin)=118.261 temperature=147.489 | | Etotal =229.509 grad(E)=40.480 E(BOND)=48.286 E(ANGL)=80.904 | | E(IMPR)=23.454 E(VDW )=7.376 E(CDIH)=13.557 E(NOE )=55.931 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983259 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.583 E(kin)=118.261 temperature=147.489 | | Etotal =228.322 grad(E)=40.491 E(BOND)=48.286 E(ANGL)=80.904 | | E(IMPR)=23.454 E(VDW )=6.190 E(CDIH)=13.557 E(NOE )=55.931 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=261.665 E(kin)=84.280 temperature=105.110 | | Etotal =177.385 grad(E)=31.174 E(BOND)=35.114 E(ANGL)=53.113 | | E(IMPR)=14.109 E(VDW )=5.619 E(CDIH)=10.909 E(NOE )=58.521 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05110 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =127.899 grad(E)=3.338 E(BOND)=6.833 E(ANGL)=20.240 | | E(IMPR)=4.484 E(VDW )=26.059 E(CDIH)=10.968 E(NOE )=59.315 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =122.946 grad(E)=3.044 E(BOND)=5.240 E(ANGL)=20.983 | | E(IMPR)=3.628 E(VDW )=21.594 E(CDIH)=11.075 E(NOE )=60.424 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =120.551 grad(E)=1.475 E(BOND)=4.198 E(ANGL)=20.716 | | E(IMPR)=3.362 E(VDW )=19.635 E(CDIH)=11.351 E(NOE )=61.289 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =118.862 grad(E)=1.169 E(BOND)=4.174 E(ANGL)=20.191 | | E(IMPR)=3.206 E(VDW )=18.607 E(CDIH)=11.085 E(NOE )=61.599 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =117.542 grad(E)=1.437 E(BOND)=3.998 E(ANGL)=19.543 | | E(IMPR)=3.169 E(VDW )=18.298 E(CDIH)=10.356 E(NOE )=62.179 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =116.458 grad(E)=1.010 E(BOND)=4.108 E(ANGL)=18.734 | | E(IMPR)=3.147 E(VDW )=18.013 E(CDIH)=10.172 E(NOE )=62.283 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =115.957 grad(E)=0.807 E(BOND)=3.984 E(ANGL)=18.653 | | E(IMPR)=3.097 E(VDW )=17.826 E(CDIH)=9.982 E(NOE )=62.415 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.499 grad(E)=0.722 E(BOND)=3.786 E(ANGL)=18.699 | | E(IMPR)=3.065 E(VDW )=17.406 E(CDIH)=10.017 E(NOE )=62.526 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =115.182 grad(E)=0.589 E(BOND)=3.630 E(ANGL)=18.914 | | E(IMPR)=3.154 E(VDW )=17.021 E(CDIH)=9.937 E(NOE )=62.525 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =114.838 grad(E)=0.426 E(BOND)=3.777 E(ANGL)=19.004 | | E(IMPR)=3.168 E(VDW )=16.846 E(CDIH)=9.766 E(NOE )=62.277 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =114.538 grad(E)=0.535 E(BOND)=3.898 E(ANGL)=18.968 | | E(IMPR)=3.195 E(VDW )=16.896 E(CDIH)=9.991 E(NOE )=61.590 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =114.268 grad(E)=0.345 E(BOND)=3.885 E(ANGL)=18.830 | | E(IMPR)=3.259 E(VDW )=16.857 E(CDIH)=10.339 E(NOE )=61.098 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =114.045 grad(E)=0.507 E(BOND)=3.843 E(ANGL)=18.625 | | E(IMPR)=3.227 E(VDW )=17.082 E(CDIH)=10.379 E(NOE )=60.889 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =113.833 grad(E)=0.468 E(BOND)=3.656 E(ANGL)=18.707 | | E(IMPR)=3.248 E(VDW )=16.994 E(CDIH)=10.438 E(NOE )=60.790 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =113.622 grad(E)=0.393 E(BOND)=3.705 E(ANGL)=18.766 | | E(IMPR)=3.219 E(VDW )=16.954 E(CDIH)=10.476 E(NOE )=60.501 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.454 grad(E)=0.475 E(BOND)=3.790 E(ANGL)=18.786 | | E(IMPR)=3.309 E(VDW )=16.858 E(CDIH)=10.810 E(NOE )=59.901 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =113.323 grad(E)=0.414 E(BOND)=3.772 E(ANGL)=18.617 | | E(IMPR)=3.317 E(VDW )=17.029 E(CDIH)=10.988 E(NOE )=59.601 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =113.180 grad(E)=0.459 E(BOND)=3.830 E(ANGL)=18.554 | | E(IMPR)=3.314 E(VDW )=17.126 E(CDIH)=10.966 E(NOE )=59.391 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =113.055 grad(E)=0.358 E(BOND)=3.910 E(ANGL)=18.631 | | E(IMPR)=3.275 E(VDW )=16.962 E(CDIH)=10.825 E(NOE )=59.451 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.962 grad(E)=0.386 E(BOND)=3.845 E(ANGL)=18.631 | | E(IMPR)=3.276 E(VDW )=16.811 E(CDIH)=10.770 E(NOE )=59.630 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.878 grad(E)=0.300 E(BOND)=3.743 E(ANGL)=18.555 | | E(IMPR)=3.257 E(VDW )=16.823 E(CDIH)=10.794 E(NOE )=59.705 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =112.786 grad(E)=0.308 E(BOND)=3.724 E(ANGL)=18.311 | | E(IMPR)=3.213 E(VDW )=16.834 E(CDIH)=10.756 E(NOE )=59.947 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =112.701 grad(E)=0.294 E(BOND)=3.698 E(ANGL)=18.200 | | E(IMPR)=3.156 E(VDW )=16.866 E(CDIH)=10.660 E(NOE )=60.121 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =112.608 grad(E)=0.373 E(BOND)=3.723 E(ANGL)=18.255 | | E(IMPR)=3.183 E(VDW )=16.676 E(CDIH)=10.592 E(NOE )=60.180 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =112.524 grad(E)=0.364 E(BOND)=3.764 E(ANGL)=18.361 | | E(IMPR)=3.172 E(VDW )=16.613 E(CDIH)=10.565 E(NOE )=60.050 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =112.416 grad(E)=0.464 E(BOND)=3.715 E(ANGL)=18.382 | | E(IMPR)=3.183 E(VDW )=16.630 E(CDIH)=10.554 E(NOE )=59.952 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =112.266 grad(E)=0.461 E(BOND)=3.687 E(ANGL)=18.357 | | E(IMPR)=3.168 E(VDW )=16.548 E(CDIH)=10.675 E(NOE )=59.831 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =112.127 grad(E)=0.290 E(BOND)=3.660 E(ANGL)=18.393 | | E(IMPR)=3.201 E(VDW )=16.374 E(CDIH)=10.717 E(NOE )=59.782 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =111.980 grad(E)=0.426 E(BOND)=3.689 E(ANGL)=18.436 | | E(IMPR)=3.205 E(VDW )=16.169 E(CDIH)=10.661 E(NOE )=59.821 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =111.839 grad(E)=0.447 E(BOND)=3.710 E(ANGL)=18.552 | | E(IMPR)=3.174 E(VDW )=16.122 E(CDIH)=10.610 E(NOE )=59.671 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =111.648 grad(E)=0.465 E(BOND)=3.686 E(ANGL)=18.422 | | E(IMPR)=3.191 E(VDW )=16.204 E(CDIH)=10.660 E(NOE )=59.485 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =111.485 grad(E)=0.459 E(BOND)=3.616 E(ANGL)=18.354 | | E(IMPR)=3.202 E(VDW )=16.244 E(CDIH)=10.701 E(NOE )=59.369 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =111.325 grad(E)=0.406 E(BOND)=3.596 E(ANGL)=18.329 | | E(IMPR)=3.210 E(VDW )=16.342 E(CDIH)=10.725 E(NOE )=59.124 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =111.172 grad(E)=0.297 E(BOND)=3.717 E(ANGL)=18.381 | | E(IMPR)=3.206 E(VDW )=16.309 E(CDIH)=10.733 E(NOE )=58.826 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =111.037 grad(E)=0.393 E(BOND)=3.735 E(ANGL)=18.225 | | E(IMPR)=3.197 E(VDW )=16.419 E(CDIH)=10.777 E(NOE )=58.684 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.906 grad(E)=0.380 E(BOND)=3.731 E(ANGL)=18.105 | | E(IMPR)=3.163 E(VDW )=16.316 E(CDIH)=11.016 E(NOE )=58.575 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =110.830 grad(E)=0.288 E(BOND)=3.664 E(ANGL)=18.020 | | E(IMPR)=3.196 E(VDW )=16.283 E(CDIH)=11.177 E(NOE )=58.490 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =110.778 grad(E)=0.183 E(BOND)=3.667 E(ANGL)=18.067 | | E(IMPR)=3.158 E(VDW )=16.197 E(CDIH)=11.140 E(NOE )=58.549 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =110.740 grad(E)=0.190 E(BOND)=3.645 E(ANGL)=18.063 | | E(IMPR)=3.171 E(VDW )=16.194 E(CDIH)=11.098 E(NOE )=58.569 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.702 grad(E)=0.199 E(BOND)=3.649 E(ANGL)=18.047 | | E(IMPR)=3.141 E(VDW )=16.209 E(CDIH)=11.077 E(NOE )=58.580 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.118 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.118 E(NOE)= 43.418 NOEPRI: RMS diff. = 0.086, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.086, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.856154E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.336 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.729 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.991 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.771 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.752 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.75235 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.366269E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.489 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.488770 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.380 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.379752 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_65.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_65.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 66.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.148810525E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.06456 0.08017 -0.01288 ang. mom. [amu A/ps] : 13663.38613 -9402.03240 -57708.98986 kin. ener. [Kcal/mol] : 0.34590 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1581.780 E(kin)=802.251 temperature=1000.524 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1931.866 E(kin)=759.155 temperature=946.776 | | Etotal =1172.711 grad(E)=61.319 E(BOND)=234.883 E(ANGL)=395.637 | | E(IMPR)=95.580 E(VDW )=11.537 E(CDIH)=143.047 E(NOE )=292.026 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1855.438 E(kin)=796.445 temperature=993.282 | | Etotal =1058.993 grad(E)=58.092 E(BOND)=211.282 E(ANGL)=341.662 | | E(IMPR)=112.722 E(VDW )=12.448 E(CDIH)=104.840 E(NOE )=276.039 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1895.613 E(kin)=811.911 temperature=1012.571 | | Etotal =1083.701 grad(E)=60.126 E(BOND)=211.345 E(ANGL)=454.866 | | E(IMPR)=109.915 E(VDW )=15.304 E(CDIH)=91.650 E(NOE )=200.623 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1791.092 E(kin)=800.735 temperature=998.632 | | Etotal =990.358 grad(E)=59.200 E(BOND)=213.982 E(ANGL)=383.267 | | E(IMPR)=112.892 E(VDW )=15.962 E(CDIH)=86.072 E(NOE )=178.183 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1781.259 E(kin)=797.326 temperature=994.381 | | Etotal =983.933 grad(E)=55.439 E(BOND)=225.611 E(ANGL)=358.798 | | E(IMPR)=105.388 E(VDW )=15.179 E(CDIH)=97.667 E(NOE )=181.290 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1728.997 E(kin)=800.810 temperature=998.726 | | Etotal =928.187 grad(E)=55.118 E(BOND)=195.369 E(ANGL)=341.467 | | E(IMPR)=102.552 E(VDW )=20.383 E(CDIH)=89.456 E(NOE )=178.960 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1714.065 E(kin)=773.173 temperature=964.259 | | Etotal =940.892 grad(E)=57.482 E(BOND)=211.440 E(ANGL)=407.588 | | E(IMPR)=76.741 E(VDW )=22.594 E(CDIH)=101.782 E(NOE )=120.746 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1756.512 E(kin)=840.464 temperature=1048.181 | | Etotal =916.048 grad(E)=57.393 E(BOND)=216.773 E(ANGL)=337.468 | | E(IMPR)=99.870 E(VDW )=20.555 E(CDIH)=108.207 E(NOE )=133.175 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1708.560 E(kin)=801.166 temperature=999.170 | | Etotal =907.395 grad(E)=55.383 E(BOND)=196.022 E(ANGL)=364.459 | | E(IMPR)=110.412 E(VDW )=19.977 E(CDIH)=96.212 E(NOE )=120.313 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1596.849 E(kin)=827.899 temperature=1032.510 | | Etotal =768.949 grad(E)=54.451 E(BOND)=192.614 E(ANGL)=341.180 | | E(IMPR)=80.884 E(VDW )=16.435 E(CDIH)=74.626 E(NOE )=63.211 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1502.989 E(kin)=831.040 temperature=1036.427 | | Etotal =671.949 grad(E)=49.551 E(BOND)=162.335 E(ANGL)=304.268 | | E(IMPR)=86.332 E(VDW )=15.065 E(CDIH)=34.838 E(NOE )=69.111 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1507.093 E(kin)=817.999 temperature=1020.163 | | Etotal =689.094 grad(E)=54.106 E(BOND)=198.193 E(ANGL)=313.029 | | E(IMPR)=69.830 E(VDW )=16.822 E(CDIH)=33.906 E(NOE )=57.315 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1478.721 E(kin)=794.522 temperature=990.884 | | Etotal =684.199 grad(E)=51.969 E(BOND)=182.282 E(ANGL)=340.781 | | E(IMPR)=76.102 E(VDW )=19.128 E(CDIH)=37.154 E(NOE )=28.753 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1491.849 E(kin)=777.854 temperature=970.097 | | Etotal =713.995 grad(E)=53.892 E(BOND)=213.716 E(ANGL)=323.922 | | E(IMPR)=74.517 E(VDW )=27.432 E(CDIH)=43.455 E(NOE )=30.953 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1540.490 E(kin)=774.115 temperature=965.433 | | Etotal =766.376 grad(E)=53.420 E(BOND)=181.696 E(ANGL)=331.919 | | E(IMPR)=107.764 E(VDW )=27.651 E(CDIH)=71.614 E(NOE )=45.731 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1531.364 E(kin)=830.576 temperature=1035.848 | | Etotal =700.788 grad(E)=52.504 E(BOND)=166.221 E(ANGL)=320.183 | | E(IMPR)=70.122 E(VDW )=25.712 E(CDIH)=53.871 E(NOE )=64.679 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1505.522 E(kin)=779.482 temperature=972.127 | | Etotal =726.040 grad(E)=54.719 E(BOND)=211.974 E(ANGL)=337.884 | | E(IMPR)=78.861 E(VDW )=24.735 E(CDIH)=44.772 E(NOE )=27.814 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1536.397 E(kin)=825.387 temperature=1029.377 | | Etotal =711.010 grad(E)=52.167 E(BOND)=170.324 E(ANGL)=338.573 | | E(IMPR)=99.153 E(VDW )=23.769 E(CDIH)=57.123 E(NOE )=22.069 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1526.631 E(kin)=838.079 temperature=1045.205 | | Etotal =688.553 grad(E)=52.481 E(BOND)=178.268 E(ANGL)=324.328 | | E(IMPR)=67.238 E(VDW )=20.116 E(CDIH)=73.126 E(NOE )=25.478 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1532.957 E(kin)=814.328 temperature=1015.585 | | Etotal =718.629 grad(E)=53.327 E(BOND)=225.791 E(ANGL)=310.530 | | E(IMPR)=66.040 E(VDW )=17.922 E(CDIH)=69.789 E(NOE )=28.557 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1536.823 E(kin)=780.645 temperature=973.578 | | Etotal =756.177 grad(E)=54.754 E(BOND)=189.699 E(ANGL)=362.660 | | E(IMPR)=88.181 E(VDW )=19.207 E(CDIH)=70.432 E(NOE )=25.999 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1517.335 E(kin)=792.712 temperature=988.626 | | Etotal =724.623 grad(E)=52.404 E(BOND)=167.636 E(ANGL)=348.028 | | E(IMPR)=102.664 E(VDW )=19.495 E(CDIH)=67.323 E(NOE )=19.477 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1565.896 E(kin)=793.232 temperature=989.275 | | Etotal =772.664 grad(E)=55.961 E(BOND)=186.029 E(ANGL)=374.279 | | E(IMPR)=87.397 E(VDW )=23.053 E(CDIH)=58.794 E(NOE )=43.112 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1589.315 E(kin)=761.708 temperature=949.960 | | Etotal =827.607 grad(E)=56.373 E(BOND)=195.245 E(ANGL)=406.172 | | E(IMPR)=103.950 E(VDW )=23.105 E(CDIH)=79.608 E(NOE )=19.527 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1562.866 E(kin)=801.565 temperature=999.667 | | Etotal =761.302 grad(E)=56.390 E(BOND)=216.053 E(ANGL)=343.664 | | E(IMPR)=73.974 E(VDW )=25.833 E(CDIH)=87.532 E(NOE )=14.245 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1628.615 E(kin)=793.784 temperature=989.964 | | Etotal =834.830 grad(E)=57.541 E(BOND)=230.354 E(ANGL)=351.901 | | E(IMPR)=111.639 E(VDW )=26.431 E(CDIH)=97.000 E(NOE )=17.505 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1608.004 E(kin)=851.378 temperature=1061.792 | | Etotal =756.626 grad(E)=55.743 E(BOND)=211.645 E(ANGL)=318.326 | | E(IMPR)=78.820 E(VDW )=26.337 E(CDIH)=95.275 E(NOE )=26.222 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1590.002 E(kin)=786.960 temperature=981.453 | | Etotal =803.042 grad(E)=57.158 E(BOND)=207.887 E(ANGL)=361.779 | | E(IMPR)=95.059 E(VDW )=24.077 E(CDIH)=98.941 E(NOE )=15.299 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1615.413 E(kin)=844.399 temperature=1053.088 | | Etotal =771.013 grad(E)=54.679 E(BOND)=215.888 E(ANGL)=335.774 | | E(IMPR)=96.451 E(VDW )=23.544 E(CDIH)=84.950 E(NOE )=14.406 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1557.554 E(kin)=784.765 temperature=978.716 | | Etotal =772.789 grad(E)=55.506 E(BOND)=202.458 E(ANGL)=396.737 | | E(IMPR)=60.518 E(VDW )=24.732 E(CDIH)=76.253 E(NOE )=12.092 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1583.859 E(kin)=799.576 temperature=997.187 | | Etotal =784.283 grad(E)=58.279 E(BOND)=244.786 E(ANGL)=325.321 | | E(IMPR)=84.194 E(VDW )=26.342 E(CDIH)=78.185 E(NOE )=25.455 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1625.497 E(kin)=780.657 temperature=973.592 | | Etotal =844.839 grad(E)=61.324 E(BOND)=217.494 E(ANGL)=423.725 | | E(IMPR)=89.859 E(VDW )=24.225 E(CDIH)=68.763 E(NOE )=20.773 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1570.817 E(kin)=798.038 temperature=995.268 | | Etotal =772.780 grad(E)=55.021 E(BOND)=200.604 E(ANGL)=375.597 | | E(IMPR)=103.320 E(VDW )=24.864 E(CDIH)=51.655 E(NOE )=16.741 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1576.680 E(kin)=797.598 temperature=994.720 | | Etotal =779.082 grad(E)=56.312 E(BOND)=195.564 E(ANGL)=396.963 | | E(IMPR)=92.280 E(VDW )=27.831 E(CDIH)=52.497 E(NOE )=13.947 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1588.355 E(kin)=829.663 temperature=1034.710 | | Etotal =758.692 grad(E)=55.230 E(BOND)=211.432 E(ANGL)=349.200 | | E(IMPR)=92.607 E(VDW )=24.557 E(CDIH)=62.395 E(NOE )=18.501 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1544.199 E(kin)=778.861 temperature=971.352 | | Etotal =765.339 grad(E)=57.747 E(BOND)=204.742 E(ANGL)=360.435 | | E(IMPR)=89.275 E(VDW )=22.044 E(CDIH)=57.064 E(NOE )=31.779 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1568.930 E(kin)=791.666 temperature=987.322 | | Etotal =777.265 grad(E)=55.623 E(BOND)=206.226 E(ANGL)=365.493 | | E(IMPR)=97.420 E(VDW )=22.588 E(CDIH)=57.420 E(NOE )=28.117 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1604.105 E(kin)=793.954 temperature=990.175 | | Etotal =810.151 grad(E)=57.989 E(BOND)=227.979 E(ANGL)=364.085 | | E(IMPR)=91.555 E(VDW )=23.596 E(CDIH)=62.967 E(NOE )=39.968 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1666.428 E(kin)=811.536 temperature=1012.102 | | Etotal =854.892 grad(E)=57.662 E(BOND)=200.846 E(ANGL)=448.597 | | E(IMPR)=80.087 E(VDW )=26.347 E(CDIH)=65.116 E(NOE )=33.900 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1637.639 E(kin)=784.925 temperature=978.915 | | Etotal =852.714 grad(E)=59.621 E(BOND)=218.297 E(ANGL)=402.285 | | E(IMPR)=95.092 E(VDW )=26.302 E(CDIH)=65.858 E(NOE )=44.879 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1614.638 E(kin)=775.334 temperature=966.954 | | Etotal =839.303 grad(E)=59.841 E(BOND)=235.644 E(ANGL)=383.890 | | E(IMPR)=108.631 E(VDW )=26.428 E(CDIH)=58.100 E(NOE )=26.611 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1587.302 E(kin)=807.582 temperature=1007.172 | | Etotal =779.719 grad(E)=59.050 E(BOND)=217.540 E(ANGL)=367.909 | | E(IMPR)=76.791 E(VDW )=28.365 E(CDIH)=59.440 E(NOE )=29.674 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1562.051 E(kin)=814.037 temperature=1015.221 | | Etotal =748.014 grad(E)=57.029 E(BOND)=206.276 E(ANGL)=380.512 | | E(IMPR)=64.909 E(VDW )=27.788 E(CDIH)=51.417 E(NOE )=17.113 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1562.563 E(kin)=815.998 temperature=1017.667 | | Etotal =746.565 grad(E)=59.567 E(BOND)=204.363 E(ANGL)=372.425 | | E(IMPR)=77.805 E(VDW )=26.268 E(CDIH)=44.961 E(NOE )=20.744 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1557.153 E(kin)=797.712 temperature=994.862 | | Etotal =759.441 grad(E)=55.447 E(BOND)=199.623 E(ANGL)=387.108 | | E(IMPR)=76.143 E(VDW )=23.653 E(CDIH)=54.373 E(NOE )=18.541 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1551.749 E(kin)=825.138 temperature=1029.066 | | Etotal =726.611 grad(E)=54.484 E(BOND)=187.330 E(ANGL)=360.311 | | E(IMPR)=76.041 E(VDW )=25.492 E(CDIH)=62.635 E(NOE )=14.803 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1608.201 E(kin)=818.629 temperature=1020.949 | | Etotal =789.572 grad(E)=60.458 E(BOND)=241.291 E(ANGL)=352.833 | | E(IMPR)=78.150 E(VDW )=27.175 E(CDIH)=69.883 E(NOE )=20.239 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1559.339 E(kin)=806.563 temperature=1005.901 | | Etotal =752.776 grad(E)=57.409 E(BOND)=218.320 E(ANGL)=362.723 | | E(IMPR)=59.920 E(VDW )=29.173 E(CDIH)=60.919 E(NOE )=21.721 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1601.635 E(kin)=790.941 temperature=986.418 | | Etotal =810.694 grad(E)=60.928 E(BOND)=248.229 E(ANGL)=385.102 | | E(IMPR)=57.855 E(VDW )=30.240 E(CDIH)=59.892 E(NOE )=29.376 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1645.063 E(kin)=793.399 temperature=989.483 | | Etotal =851.664 grad(E)=60.385 E(BOND)=237.751 E(ANGL)=414.333 | | E(IMPR)=81.156 E(VDW )=32.188 E(CDIH)=55.913 E(NOE )=30.324 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1581.847 E(kin)=820.091 temperature=1022.772 | | Etotal =761.756 grad(E)=55.350 E(BOND)=199.451 E(ANGL)=387.854 | | E(IMPR)=74.520 E(VDW )=33.396 E(CDIH)=56.663 E(NOE )=9.873 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1568.708 E(kin)=781.991 temperature=975.255 | | Etotal =786.718 grad(E)=58.237 E(BOND)=227.644 E(ANGL)=371.523 | | E(IMPR)=86.286 E(VDW )=33.610 E(CDIH)=56.566 E(NOE )=11.088 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1594.905 E(kin)=768.512 temperature=958.446 | | Etotal =826.392 grad(E)=58.620 E(BOND)=256.577 E(ANGL)=362.088 | | E(IMPR)=86.305 E(VDW )=36.231 E(CDIH)=70.169 E(NOE )=15.023 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1588.673 E(kin)=772.145 temperature=962.977 | | Etotal =816.528 grad(E)=59.895 E(BOND)=253.594 E(ANGL)=366.635 | | E(IMPR)=92.409 E(VDW )=37.272 E(CDIH)=48.525 E(NOE )=18.095 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1568.775 E(kin)=757.125 temperature=944.245 | | Etotal =811.650 grad(E)=60.168 E(BOND)=235.901 E(ANGL)=379.653 | | E(IMPR)=90.701 E(VDW )=38.899 E(CDIH)=36.206 E(NOE )=30.289 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1580.746 E(kin)=799.046 temperature=996.526 | | Etotal =781.700 grad(E)=57.695 E(BOND)=227.975 E(ANGL)=365.706 | | E(IMPR)=98.987 E(VDW )=38.092 E(CDIH)=40.986 E(NOE )=9.955 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1592.528 E(kin)=785.364 temperature=979.463 | | Etotal =807.163 grad(E)=59.769 E(BOND)=228.278 E(ANGL)=395.729 | | E(IMPR)=89.110 E(VDW )=37.453 E(CDIH)=42.639 E(NOE )=13.955 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1590.611 E(kin)=811.292 temperature=1011.798 | | Etotal =779.319 grad(E)=58.159 E(BOND)=238.674 E(ANGL)=355.121 | | E(IMPR)=97.981 E(VDW )=37.365 E(CDIH)=30.716 E(NOE )=19.462 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1585.950 E(kin)=787.039 temperature=981.551 | | Etotal =798.912 grad(E)=62.136 E(BOND)=219.500 E(ANGL)=404.553 | | E(IMPR)=85.879 E(VDW )=33.554 E(CDIH)=34.652 E(NOE )=20.774 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1612.292 E(kin)=825.866 temperature=1029.974 | | Etotal =786.426 grad(E)=58.072 E(BOND)=215.765 E(ANGL)=376.425 | | E(IMPR)=97.771 E(VDW )=30.367 E(CDIH)=40.377 E(NOE )=25.722 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1594.619 E(kin)=796.354 temperature=993.169 | | Etotal =798.265 grad(E)=59.882 E(BOND)=198.662 E(ANGL)=415.642 | | E(IMPR)=89.084 E(VDW )=30.357 E(CDIH)=40.632 E(NOE )=23.888 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1632.178 E(kin)=835.069 temperature=1041.452 | | Etotal =797.109 grad(E)=57.641 E(BOND)=225.607 E(ANGL)=377.450 | | E(IMPR)=81.300 E(VDW )=30.787 E(CDIH)=52.862 E(NOE )=29.103 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1585.494 E(kin)=825.041 temperature=1028.945 | | Etotal =760.453 grad(E)=56.546 E(BOND)=199.451 E(ANGL)=372.187 | | E(IMPR)=95.509 E(VDW )=30.707 E(CDIH)=41.361 E(NOE )=21.238 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1567.670 E(kin)=815.006 temperature=1016.430 | | Etotal =752.664 grad(E)=61.345 E(BOND)=219.146 E(ANGL)=359.951 | | E(IMPR)=79.838 E(VDW )=31.549 E(CDIH)=40.541 E(NOE )=21.639 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1599.800 E(kin)=828.687 temperature=1033.492 | | Etotal =771.113 grad(E)=59.639 E(BOND)=221.165 E(ANGL)=372.248 | | E(IMPR)=78.181 E(VDW )=31.449 E(CDIH)=50.169 E(NOE )=17.901 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1586.021 E(kin)=799.860 temperature=997.541 | | Etotal =786.161 grad(E)=62.607 E(BOND)=211.081 E(ANGL)=387.271 | | E(IMPR)=94.198 E(VDW )=28.823 E(CDIH)=44.987 E(NOE )=19.801 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1566.129 E(kin)=786.122 temperature=980.407 | | Etotal =780.007 grad(E)=62.902 E(BOND)=243.710 E(ANGL)=362.641 | | E(IMPR)=80.414 E(VDW )=26.029 E(CDIH)=38.370 E(NOE )=28.843 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1542.140 E(kin)=788.668 temperature=983.583 | | Etotal =753.472 grad(E)=60.639 E(BOND)=232.482 E(ANGL)=358.285 | | E(IMPR)=75.571 E(VDW )=24.588 E(CDIH)=42.212 E(NOE )=20.334 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1565.962 E(kin)=793.522 temperature=989.637 | | Etotal =772.440 grad(E)=63.847 E(BOND)=250.617 E(ANGL)=352.029 | | E(IMPR)=74.254 E(VDW )=24.271 E(CDIH)=44.136 E(NOE )=27.133 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1569.587 E(kin)=807.145 temperature=1006.626 | | Etotal =762.443 grad(E)=61.094 E(BOND)=245.155 E(ANGL)=352.657 | | E(IMPR)=74.995 E(VDW )=22.120 E(CDIH)=41.686 E(NOE )=25.829 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1553.712 E(kin)=787.259 temperature=981.826 | | Etotal =766.452 grad(E)=60.821 E(BOND)=241.052 E(ANGL)=369.527 | | E(IMPR)=63.866 E(VDW )=23.574 E(CDIH)=48.525 E(NOE )=19.908 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1575.762 E(kin)=850.845 temperature=1061.126 | | Etotal =724.917 grad(E)=58.660 E(BOND)=208.686 E(ANGL)=353.532 | | E(IMPR)=77.901 E(VDW )=25.863 E(CDIH)=40.138 E(NOE )=18.797 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1580.632 E(kin)=776.921 temperature=968.932 | | Etotal =803.711 grad(E)=61.766 E(BOND)=245.706 E(ANGL)=369.660 | | E(IMPR)=111.827 E(VDW )=24.796 E(CDIH)=32.584 E(NOE )=19.140 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1605.475 E(kin)=807.262 temperature=1006.773 | | Etotal =798.213 grad(E)=62.300 E(BOND)=240.125 E(ANGL)=394.737 | | E(IMPR)=67.685 E(VDW )=24.706 E(CDIH)=34.870 E(NOE )=36.090 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1588.440 E(kin)=796.847 temperature=993.784 | | Etotal =791.593 grad(E)=63.202 E(BOND)=258.051 E(ANGL)=362.858 | | E(IMPR)=66.074 E(VDW )=26.454 E(CDIH)=45.192 E(NOE )=32.965 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1589.329 E(kin)=799.100 temperature=996.593 | | Etotal =790.229 grad(E)=62.281 E(BOND)=264.086 E(ANGL)=346.093 | | E(IMPR)=93.073 E(VDW )=27.288 E(CDIH)=33.202 E(NOE )=26.487 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1583.361 E(kin)=786.774 temperature=981.222 | | Etotal =796.586 grad(E)=62.808 E(BOND)=239.968 E(ANGL)=416.710 | | E(IMPR)=67.592 E(VDW )=27.103 E(CDIH)=37.788 E(NOE )=7.425 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1606.805 E(kin)=839.245 temperature=1046.660 | | Etotal =767.560 grad(E)=61.051 E(BOND)=221.530 E(ANGL)=391.741 | | E(IMPR)=73.426 E(VDW )=25.106 E(CDIH)=38.425 E(NOE )=17.332 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1577.843 E(kin)=802.462 temperature=1000.787 | | Etotal =775.380 grad(E)=61.504 E(BOND)=252.881 E(ANGL)=345.499 | | E(IMPR)=104.301 E(VDW )=24.908 E(CDIH)=32.789 E(NOE )=15.003 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1581.112 E(kin)=791.419 temperature=987.015 | | Etotal =789.693 grad(E)=66.085 E(BOND)=244.746 E(ANGL)=393.461 | | E(IMPR)=75.808 E(VDW )=26.032 E(CDIH)=29.260 E(NOE )=20.386 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1595.425 E(kin)=809.014 temperature=1008.958 | | Etotal =786.411 grad(E)=64.851 E(BOND)=253.959 E(ANGL)=377.416 | | E(IMPR)=71.732 E(VDW )=28.025 E(CDIH)=38.317 E(NOE )=16.963 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1594.115 E(kin)=804.257 temperature=1003.025 | | Etotal =789.858 grad(E)=65.465 E(BOND)=256.032 E(ANGL)=379.756 | | E(IMPR)=65.251 E(VDW )=27.942 E(CDIH)=43.308 E(NOE )=17.568 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1596.408 E(kin)=802.274 temperature=1000.552 | | Etotal =794.133 grad(E)=61.937 E(BOND)=245.831 E(ANGL)=375.225 | | E(IMPR)=78.523 E(VDW )=26.945 E(CDIH)=41.056 E(NOE )=26.553 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1666.878 E(kin)=800.800 temperature=998.714 | | Etotal =866.078 grad(E)=67.637 E(BOND)=248.923 E(ANGL)=419.677 | | E(IMPR)=103.910 E(VDW )=28.594 E(CDIH)=41.702 E(NOE )=23.274 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1632.488 E(kin)=782.968 temperature=976.475 | | Etotal =849.520 grad(E)=64.529 E(BOND)=259.258 E(ANGL)=410.236 | | E(IMPR)=91.611 E(VDW )=30.824 E(CDIH)=42.287 E(NOE )=15.304 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1613.374 E(kin)=820.287 temperature=1023.017 | | Etotal =793.086 grad(E)=63.120 E(BOND)=235.575 E(ANGL)=379.512 | | E(IMPR)=81.862 E(VDW )=31.285 E(CDIH)=35.965 E(NOE )=28.887 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1620.574 E(kin)=726.271 temperature=905.765 | | Etotal =894.302 grad(E)=69.371 E(BOND)=294.749 E(ANGL)=422.898 | | E(IMPR)=78.397 E(VDW )=32.524 E(CDIH)=41.317 E(NOE )=24.417 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1611.283 E(kin)=819.407 temperature=1021.919 | | Etotal =791.876 grad(E)=64.248 E(BOND)=279.439 E(ANGL)=359.902 | | E(IMPR)=60.185 E(VDW )=35.395 E(CDIH)=43.704 E(NOE )=13.251 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1601.047 E(kin)=784.177 temperature=977.982 | | Etotal =816.870 grad(E)=64.434 E(BOND)=250.584 E(ANGL)=398.522 | | E(IMPR)=70.841 E(VDW )=32.782 E(CDIH)=44.371 E(NOE )=19.769 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1647.957 E(kin)=812.326 temperature=1013.089 | | Etotal =835.630 grad(E)=66.179 E(BOND)=301.358 E(ANGL)=345.497 | | E(IMPR)=96.145 E(VDW )=31.060 E(CDIH)=45.403 E(NOE )=16.168 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1660.109 E(kin)=792.457 temperature=988.309 | | Etotal =867.652 grad(E)=66.876 E(BOND)=245.163 E(ANGL)=438.567 | | E(IMPR)=93.247 E(VDW )=31.532 E(CDIH)=44.502 E(NOE )=14.640 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1628.228 E(kin)=843.701 temperature=1052.218 | | Etotal =784.527 grad(E)=65.025 E(BOND)=243.921 E(ANGL)=369.624 | | E(IMPR)=87.602 E(VDW )=26.743 E(CDIH)=42.946 E(NOE )=13.691 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1645.994 E(kin)=777.506 temperature=969.663 | | Etotal =868.487 grad(E)=67.074 E(BOND)=261.684 E(ANGL)=406.862 | | E(IMPR)=106.432 E(VDW )=23.216 E(CDIH)=43.936 E(NOE )=26.357 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1614.435 E(kin)=831.952 temperature=1037.564 | | Etotal =782.483 grad(E)=62.832 E(BOND)=245.665 E(ANGL)=362.360 | | E(IMPR)=84.337 E(VDW )=21.165 E(CDIH)=41.928 E(NOE )=27.029 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1624.514 E(kin)=792.256 temperature=988.058 | | Etotal =832.258 grad(E)=67.033 E(BOND)=267.646 E(ANGL)=395.505 | | E(IMPR)=83.108 E(VDW )=20.715 E(CDIH)=38.716 E(NOE )=26.567 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1616.563 E(kin)=808.912 temperature=1008.830 | | Etotal =807.651 grad(E)=61.905 E(BOND)=229.115 E(ANGL)=413.403 | | E(IMPR)=74.411 E(VDW )=19.775 E(CDIH)=40.728 E(NOE )=30.219 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1618.545 E(kin)=825.451 temperature=1029.456 | | Etotal =793.095 grad(E)=65.520 E(BOND)=242.327 E(ANGL)=376.510 | | E(IMPR)=93.374 E(VDW )=18.005 E(CDIH)=38.556 E(NOE )=24.323 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1599.308 E(kin)=757.766 temperature=945.043 | | Etotal =841.543 grad(E)=66.461 E(BOND)=299.146 E(ANGL)=382.442 | | E(IMPR)=96.193 E(VDW )=17.372 E(CDIH)=32.388 E(NOE )=14.001 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1621.344 E(kin)=786.128 temperature=980.415 | | Etotal =835.217 grad(E)=64.816 E(BOND)=307.195 E(ANGL)=390.264 | | E(IMPR)=74.881 E(VDW )=18.504 E(CDIH)=32.718 E(NOE )=11.654 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1618.607 E(kin)=766.664 temperature=956.141 | | Etotal =851.942 grad(E)=66.807 E(BOND)=290.250 E(ANGL)=410.415 | | E(IMPR)=83.002 E(VDW )=18.958 E(CDIH)=33.898 E(NOE )=15.418 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1592.758 E(kin)=785.442 temperature=979.559 | | Etotal =807.317 grad(E)=67.104 E(BOND)=263.501 E(ANGL)=393.923 | | E(IMPR)=85.812 E(VDW )=16.706 E(CDIH)=31.896 E(NOE )=15.478 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1583.167 E(kin)=793.109 temperature=989.121 | | Etotal =790.059 grad(E)=63.967 E(BOND)=239.471 E(ANGL)=400.275 | | E(IMPR)=76.024 E(VDW )=17.206 E(CDIH)=29.803 E(NOE )=27.280 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1571.398 E(kin)=788.124 temperature=982.904 | | Etotal =783.275 grad(E)=65.615 E(BOND)=295.216 E(ANGL)=355.719 | | E(IMPR)=70.258 E(VDW )=16.719 E(CDIH)=22.139 E(NOE )=23.224 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1629.571 E(kin)=792.126 temperature=987.896 | | Etotal =837.445 grad(E)=65.903 E(BOND)=281.258 E(ANGL)=397.585 | | E(IMPR)=81.801 E(VDW )=17.576 E(CDIH)=26.936 E(NOE )=32.290 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1637.019 E(kin)=815.996 temperature=1017.665 | | Etotal =821.023 grad(E)=66.053 E(BOND)=289.855 E(ANGL)=371.985 | | E(IMPR)=84.334 E(VDW )=18.546 E(CDIH)=28.981 E(NOE )=27.321 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1602.953 E(kin)=827.258 temperature=1031.710 | | Etotal =775.695 grad(E)=64.697 E(BOND)=253.978 E(ANGL)=359.174 | | E(IMPR)=87.200 E(VDW )=17.500 E(CDIH)=32.979 E(NOE )=24.864 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1559.087 E(kin)=759.586 temperature=947.314 | | Etotal =799.500 grad(E)=66.375 E(BOND)=260.746 E(ANGL)=383.331 | | E(IMPR)=81.150 E(VDW )=17.638 E(CDIH)=37.809 E(NOE )=18.825 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1568.732 E(kin)=851.971 temperature=1062.531 | | Etotal =716.761 grad(E)=60.655 E(BOND)=217.292 E(ANGL)=337.257 | | E(IMPR)=88.625 E(VDW )=16.417 E(CDIH)=33.577 E(NOE )=23.593 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1592.926 E(kin)=806.391 temperature=1005.686 | | Etotal =786.535 grad(E)=65.360 E(BOND)=281.949 E(ANGL)=355.140 | | E(IMPR)=70.208 E(VDW )=16.335 E(CDIH)=32.989 E(NOE )=29.914 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1604.784 E(kin)=780.002 temperature=972.775 | | Etotal =824.782 grad(E)=66.652 E(BOND)=269.599 E(ANGL)=395.937 | | E(IMPR)=82.525 E(VDW )=16.318 E(CDIH)=31.019 E(NOE )=29.383 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1607.484 E(kin)=836.215 temperature=1042.881 | | Etotal =771.269 grad(E)=60.777 E(BOND)=232.952 E(ANGL)=382.392 | | E(IMPR)=91.334 E(VDW )=16.326 E(CDIH)=23.607 E(NOE )=24.657 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1605.260 E(kin)=778.305 temperature=970.659 | | Etotal =826.955 grad(E)=65.579 E(BOND)=250.085 E(ANGL)=399.558 | | E(IMPR)=115.015 E(VDW )=15.507 E(CDIH)=31.326 E(NOE )=15.464 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1599.388 E(kin)=828.292 temperature=1033.000 | | Etotal =771.096 grad(E)=64.173 E(BOND)=232.140 E(ANGL)=359.617 | | E(IMPR)=106.777 E(VDW )=14.682 E(CDIH)=35.386 E(NOE )=22.492 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1597.747 E(kin)=794.215 temperature=990.501 | | Etotal =803.531 grad(E)=62.117 E(BOND)=261.950 E(ANGL)=381.672 | | E(IMPR)=88.830 E(VDW )=16.703 E(CDIH)=38.173 E(NOE )=16.202 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1573.565 E(kin)=798.145 temperature=995.403 | | Etotal =775.420 grad(E)=62.035 E(BOND)=294.005 E(ANGL)=314.915 | | E(IMPR)=90.513 E(VDW )=18.838 E(CDIH)=34.149 E(NOE )=23.001 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1626.640 E(kin)=822.490 temperature=1025.764 | | Etotal =804.150 grad(E)=65.040 E(BOND)=266.307 E(ANGL)=382.353 | | E(IMPR)=83.347 E(VDW )=19.773 E(CDIH)=38.557 E(NOE )=13.812 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1583.988 E(kin)=796.316 temperature=993.122 | | Etotal =787.671 grad(E)=63.666 E(BOND)=249.233 E(ANGL)=370.495 | | E(IMPR)=100.003 E(VDW )=17.833 E(CDIH)=37.412 E(NOE )=12.696 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1573.429 E(kin)=841.893 temperature=1049.962 | | Etotal =731.536 grad(E)=60.668 E(BOND)=249.274 E(ANGL)=344.888 | | E(IMPR)=73.219 E(VDW )=16.509 E(CDIH)=29.805 E(NOE )=17.841 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1601.152 E(kin)=770.041 temperature=960.352 | | Etotal =831.111 grad(E)=67.616 E(BOND)=287.011 E(ANGL)=383.477 | | E(IMPR)=98.874 E(VDW )=15.748 E(CDIH)=27.596 E(NOE )=18.405 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1609.607 E(kin)=819.040 temperature=1021.461 | | Etotal =790.568 grad(E)=67.604 E(BOND)=296.829 E(ANGL)=355.471 | | E(IMPR)=80.303 E(VDW )=15.926 E(CDIH)=30.830 E(NOE )=11.208 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1593.110 E(kin)=768.785 temperature=958.786 | | Etotal =824.325 grad(E)=65.655 E(BOND)=286.196 E(ANGL)=397.847 | | E(IMPR)=79.515 E(VDW )=17.496 E(CDIH)=31.430 E(NOE )=11.841 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1578.045 E(kin)=794.297 temperature=990.603 | | Etotal =783.748 grad(E)=66.340 E(BOND)=266.166 E(ANGL)=372.356 | | E(IMPR)=82.828 E(VDW )=18.791 E(CDIH)=27.102 E(NOE )=16.504 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1596.424 E(kin)=812.628 temperature=1013.465 | | Etotal =783.796 grad(E)=63.822 E(BOND)=268.891 E(ANGL)=366.396 | | E(IMPR)=82.100 E(VDW )=20.178 E(CDIH)=26.880 E(NOE )=19.351 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1613.196 E(kin)=826.485 temperature=1030.746 | | Etotal =786.711 grad(E)=63.934 E(BOND)=262.116 E(ANGL)=378.560 | | E(IMPR)=88.218 E(VDW )=20.244 E(CDIH)=23.876 E(NOE )=13.697 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1584.077 E(kin)=827.209 temperature=1031.650 | | Etotal =756.868 grad(E)=62.331 E(BOND)=255.145 E(ANGL)=354.842 | | E(IMPR)=86.273 E(VDW )=21.699 E(CDIH)=26.185 E(NOE )=12.723 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1594.928 E(kin)=790.511 temperature=985.882 | | Etotal =804.417 grad(E)=64.103 E(BOND)=261.512 E(ANGL)=383.467 | | E(IMPR)=93.968 E(VDW )=19.197 E(CDIH)=31.006 E(NOE )=15.267 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1572.141 E(kin)=799.293 temperature=996.834 | | Etotal =772.849 grad(E)=64.991 E(BOND)=273.410 E(ANGL)=352.378 | | E(IMPR)=77.296 E(VDW )=17.932 E(CDIH)=25.880 E(NOE )=25.953 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1592.440 E(kin)=797.008 temperature=993.984 | | Etotal =795.432 grad(E)=65.470 E(BOND)=286.793 E(ANGL)=360.112 | | E(IMPR)=84.008 E(VDW )=17.648 E(CDIH)=30.926 E(NOE )=15.945 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1582.706 E(kin)=843.478 temperature=1051.939 | | Etotal =739.228 grad(E)=64.947 E(BOND)=229.388 E(ANGL)=362.183 | | E(IMPR)=76.048 E(VDW )=18.380 E(CDIH)=34.890 E(NOE )=18.338 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1581.234 E(kin)=785.774 temperature=979.974 | | Etotal =795.460 grad(E)=63.793 E(BOND)=265.140 E(ANGL)=384.348 | | E(IMPR)=73.121 E(VDW )=17.442 E(CDIH)=33.196 E(NOE )=22.212 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1610.950 E(kin)=795.903 temperature=992.606 | | Etotal =815.047 grad(E)=66.977 E(BOND)=280.892 E(ANGL)=375.920 | | E(IMPR)=87.332 E(VDW )=16.811 E(CDIH)=39.392 E(NOE )=14.701 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1586.358 E(kin)=843.137 temperature=1051.513 | | Etotal =743.222 grad(E)=64.412 E(BOND)=261.693 E(ANGL)=332.844 | | E(IMPR)=69.641 E(VDW )=16.929 E(CDIH)=42.380 E(NOE )=19.735 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1604.580 E(kin)=818.437 temperature=1020.709 | | Etotal =786.144 grad(E)=65.016 E(BOND)=266.647 E(ANGL)=349.869 | | E(IMPR)=73.015 E(VDW )=17.156 E(CDIH)=43.260 E(NOE )=36.196 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1625.277 E(kin)=756.970 temperature=944.051 | | Etotal =868.307 grad(E)=66.823 E(BOND)=261.421 E(ANGL)=424.532 | | E(IMPR)=96.633 E(VDW )=17.883 E(CDIH)=42.854 E(NOE )=24.984 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1624.846 E(kin)=847.981 temperature=1057.555 | | Etotal =776.866 grad(E)=63.521 E(BOND)=236.002 E(ANGL)=377.602 | | E(IMPR)=90.622 E(VDW )=18.893 E(CDIH)=37.310 E(NOE )=16.438 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1615.944 E(kin)=811.730 temperature=1012.344 | | Etotal =804.214 grad(E)=65.748 E(BOND)=250.405 E(ANGL)=415.394 | | E(IMPR)=62.622 E(VDW )=18.619 E(CDIH)=40.847 E(NOE )=16.327 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1589.277 E(kin)=799.049 temperature=996.530 | | Etotal =790.228 grad(E)=65.844 E(BOND)=277.014 E(ANGL)=359.942 | | E(IMPR)=87.974 E(VDW )=17.696 E(CDIH)=37.219 E(NOE )=10.383 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1575.717 E(kin)=803.389 temperature=1001.942 | | Etotal =772.328 grad(E)=66.810 E(BOND)=268.902 E(ANGL)=355.723 | | E(IMPR)=63.985 E(VDW )=15.075 E(CDIH)=49.294 E(NOE )=19.350 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1608.256 E(kin)=752.312 temperature=938.242 | | Etotal =855.944 grad(E)=69.422 E(BOND)=285.410 E(ANGL)=395.662 | | E(IMPR)=87.923 E(VDW )=15.362 E(CDIH)=55.554 E(NOE )=16.032 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1603.792 E(kin)=746.089 temperature=930.480 | | Etotal =857.703 grad(E)=70.367 E(BOND)=296.844 E(ANGL)=411.441 | | E(IMPR)=75.747 E(VDW )=15.145 E(CDIH)=39.237 E(NOE )=19.290 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1585.466 E(kin)=808.934 temperature=1008.858 | | Etotal =776.532 grad(E)=65.043 E(BOND)=278.080 E(ANGL)=338.013 | | E(IMPR)=87.665 E(VDW )=15.681 E(CDIH)=40.611 E(NOE )=16.481 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1605.810 E(kin)=792.988 temperature=988.971 | | Etotal =812.821 grad(E)=67.985 E(BOND)=273.950 E(ANGL)=389.825 | | E(IMPR)=75.247 E(VDW )=16.358 E(CDIH)=42.561 E(NOE )=14.881 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1572.106 E(kin)=790.179 temperature=985.467 | | Etotal =781.927 grad(E)=64.854 E(BOND)=270.900 E(ANGL)=350.720 | | E(IMPR)=93.200 E(VDW )=17.704 E(CDIH)=36.534 E(NOE )=12.869 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1588.233 E(kin)=793.403 temperature=989.488 | | Etotal =794.830 grad(E)=67.535 E(BOND)=263.912 E(ANGL)=377.953 | | E(IMPR)=87.504 E(VDW )=16.731 E(CDIH)=35.521 E(NOE )=13.210 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1597.837 E(kin)=802.751 temperature=1001.147 | | Etotal =795.085 grad(E)=66.818 E(BOND)=271.771 E(ANGL)=353.642 | | E(IMPR)=89.665 E(VDW )=16.639 E(CDIH)=42.248 E(NOE )=21.120 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1615.925 E(kin)=823.120 temperature=1026.550 | | Etotal =792.805 grad(E)=67.999 E(BOND)=291.247 E(ANGL)=361.624 | | E(IMPR)=71.711 E(VDW )=16.767 E(CDIH)=33.437 E(NOE )=18.018 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1597.809 E(kin)=836.624 temperature=1043.391 | | Etotal =761.186 grad(E)=63.394 E(BOND)=223.157 E(ANGL)=401.385 | | E(IMPR)=73.514 E(VDW )=17.241 E(CDIH)=27.295 E(NOE )=18.594 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1614.566 E(kin)=761.590 temperature=949.812 | | Etotal =852.977 grad(E)=67.047 E(BOND)=243.029 E(ANGL)=445.251 | | E(IMPR)=93.413 E(VDW )=16.902 E(CDIH)=29.223 E(NOE )=25.159 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1608.468 E(kin)=800.062 temperature=997.793 | | Etotal =808.406 grad(E)=67.701 E(BOND)=291.880 E(ANGL)=363.078 | | E(IMPR)=76.661 E(VDW )=19.028 E(CDIH)=32.081 E(NOE )=25.679 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1627.457 E(kin)=789.933 temperature=985.161 | | Etotal =837.523 grad(E)=68.654 E(BOND)=277.145 E(ANGL)=393.425 | | E(IMPR)=97.606 E(VDW )=20.241 E(CDIH)=33.169 E(NOE )=15.939 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1607.905 E(kin)=817.433 temperature=1019.457 | | Etotal =790.472 grad(E)=66.096 E(BOND)=275.796 E(ANGL)=357.082 | | E(IMPR)=86.760 E(VDW )=19.600 E(CDIH)=26.522 E(NOE )=24.712 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1601.159 E(kin)=839.240 temperature=1046.653 | | Etotal =761.919 grad(E)=64.755 E(BOND)=266.731 E(ANGL)=355.121 | | E(IMPR)=87.847 E(VDW )=22.006 E(CDIH)=20.673 E(NOE )=9.541 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1591.842 E(kin)=847.020 temperature=1056.357 | | Etotal =744.822 grad(E)=65.052 E(BOND)=254.767 E(ANGL)=356.162 | | E(IMPR)=77.766 E(VDW )=20.858 E(CDIH)=20.935 E(NOE )=14.334 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1563.657 E(kin)=802.933 temperature=1001.374 | | Etotal =760.723 grad(E)=64.345 E(BOND)=276.680 E(ANGL)=341.584 | | E(IMPR)=84.585 E(VDW )=20.396 E(CDIH)=28.194 E(NOE )=9.286 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1595.322 E(kin)=789.301 temperature=984.373 | | Etotal =806.021 grad(E)=66.995 E(BOND)=277.860 E(ANGL)=390.764 | | E(IMPR)=68.611 E(VDW )=21.936 E(CDIH)=27.464 E(NOE )=19.387 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1593.524 E(kin)=855.378 temperature=1066.780 | | Etotal =738.146 grad(E)=64.858 E(BOND)=248.968 E(ANGL)=344.417 | | E(IMPR)=69.134 E(VDW )=21.967 E(CDIH)=32.058 E(NOE )=21.602 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1575.211 E(kin)=793.557 temperature=989.680 | | Etotal =781.655 grad(E)=66.093 E(BOND)=253.724 E(ANGL)=396.934 | | E(IMPR)=65.728 E(VDW )=20.717 E(CDIH)=29.618 E(NOE )=14.934 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1597.648 E(kin)=807.126 temperature=1006.602 | | Etotal =790.522 grad(E)=63.914 E(BOND)=250.973 E(ANGL)=397.617 | | E(IMPR)=71.181 E(VDW )=19.774 E(CDIH)=37.929 E(NOE )=13.047 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1588.515 E(kin)=791.727 temperature=987.398 | | Etotal =796.788 grad(E)=67.811 E(BOND)=275.975 E(ANGL)=377.964 | | E(IMPR)=78.228 E(VDW )=16.648 E(CDIH)=32.687 E(NOE )=15.286 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1594.339 E(kin)=834.432 temperature=1040.657 | | Etotal =759.907 grad(E)=64.907 E(BOND)=244.425 E(ANGL)=370.529 | | E(IMPR)=78.435 E(VDW )=15.084 E(CDIH)=32.963 E(NOE )=18.471 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1606.529 E(kin)=812.663 temperature=1013.508 | | Etotal =793.866 grad(E)=64.494 E(BOND)=270.865 E(ANGL)=404.895 | | E(IMPR)=58.995 E(VDW )=15.228 E(CDIH)=36.718 E(NOE )=7.166 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1594.477 E(kin)=803.297 temperature=1001.828 | | Etotal =791.180 grad(E)=66.953 E(BOND)=234.001 E(ANGL)=412.707 | | E(IMPR)=72.200 E(VDW )=15.584 E(CDIH)=49.667 E(NOE )=7.021 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1582.442 E(kin)=799.358 temperature=996.916 | | Etotal =783.083 grad(E)=65.965 E(BOND)=250.062 E(ANGL)=396.718 | | E(IMPR)=68.452 E(VDW )=16.229 E(CDIH)=42.465 E(NOE )=9.156 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1611.153 E(kin)=755.124 temperature=941.749 | | Etotal =856.029 grad(E)=68.970 E(BOND)=282.699 E(ANGL)=415.460 | | E(IMPR)=84.681 E(VDW )=16.832 E(CDIH)=46.638 E(NOE )=9.718 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1628.570 E(kin)=814.043 temperature=1015.229 | | Etotal =814.527 grad(E)=69.016 E(BOND)=292.400 E(ANGL)=374.594 | | E(IMPR)=69.714 E(VDW )=15.646 E(CDIH)=41.837 E(NOE )=20.336 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1631.022 E(kin)=782.861 temperature=976.341 | | Etotal =848.160 grad(E)=68.306 E(BOND)=263.143 E(ANGL)=407.628 | | E(IMPR)=89.273 E(VDW )=15.597 E(CDIH)=39.320 E(NOE )=33.199 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1617.530 E(kin)=759.377 temperature=947.052 | | Etotal =858.154 grad(E)=68.347 E(BOND)=301.017 E(ANGL)=389.334 | | E(IMPR)=76.008 E(VDW )=15.195 E(CDIH)=40.719 E(NOE )=35.880 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1641.326 E(kin)=821.464 temperature=1024.485 | | Etotal =819.862 grad(E)=68.287 E(BOND)=302.132 E(ANGL)=377.483 | | E(IMPR)=72.996 E(VDW )=14.661 E(CDIH)=45.287 E(NOE )=7.304 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1629.007 E(kin)=841.048 temperature=1048.908 | | Etotal =787.960 grad(E)=67.558 E(BOND)=259.925 E(ANGL)=380.968 | | E(IMPR)=74.586 E(VDW )=15.795 E(CDIH)=49.403 E(NOE )=7.283 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1619.434 E(kin)=753.070 temperature=939.187 | | Etotal =866.364 grad(E)=69.783 E(BOND)=284.160 E(ANGL)=420.534 | | E(IMPR)=85.689 E(VDW )=16.603 E(CDIH)=46.821 E(NOE )=12.557 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1649.278 E(kin)=826.042 temperature=1030.194 | | Etotal =823.236 grad(E)=67.709 E(BOND)=290.735 E(ANGL)=353.895 | | E(IMPR)=84.178 E(VDW )=18.514 E(CDIH)=54.497 E(NOE )=21.418 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1668.690 E(kin)=824.817 temperature=1028.666 | | Etotal =843.872 grad(E)=67.959 E(BOND)=257.316 E(ANGL)=422.395 | | E(IMPR)=69.365 E(VDW )=19.480 E(CDIH)=54.765 E(NOE )=20.552 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1638.743 E(kin)=782.737 temperature=976.186 | | Etotal =856.007 grad(E)=70.399 E(BOND)=294.667 E(ANGL)=408.420 | | E(IMPR)=78.037 E(VDW )=19.912 E(CDIH)=43.006 E(NOE )=11.964 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1629.051 E(kin)=813.119 temperature=1014.077 | | Etotal =815.932 grad(E)=69.389 E(BOND)=292.822 E(ANGL)=368.152 | | E(IMPR)=79.561 E(VDW )=18.968 E(CDIH)=44.035 E(NOE )=12.395 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1630.573 E(kin)=815.435 temperature=1016.966 | | Etotal =815.138 grad(E)=67.089 E(BOND)=283.920 E(ANGL)=363.249 | | E(IMPR)=91.161 E(VDW )=18.096 E(CDIH)=46.811 E(NOE )=11.901 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1655.018 E(kin)=829.794 temperature=1034.873 | | Etotal =825.224 grad(E)=69.412 E(BOND)=253.652 E(ANGL)=408.657 | | E(IMPR)=70.125 E(VDW )=17.785 E(CDIH)=56.382 E(NOE )=18.622 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1628.467 E(kin)=809.831 temperature=1009.977 | | Etotal =818.635 grad(E)=68.179 E(BOND)=276.670 E(ANGL)=380.787 | | E(IMPR)=83.284 E(VDW )=16.174 E(CDIH)=49.227 E(NOE )=12.494 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1635.651 E(kin)=803.383 temperature=1001.934 | | Etotal =832.268 grad(E)=71.178 E(BOND)=308.048 E(ANGL)=376.398 | | E(IMPR)=73.075 E(VDW )=15.807 E(CDIH)=44.934 E(NOE )=14.006 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1617.802 E(kin)=728.947 temperature=909.102 | | Etotal =888.855 grad(E)=74.375 E(BOND)=328.507 E(ANGL)=418.773 | | E(IMPR)=67.140 E(VDW )=13.707 E(CDIH)=42.527 E(NOE )=18.200 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1600.082 E(kin)=836.280 temperature=1042.962 | | Etotal =763.802 grad(E)=66.968 E(BOND)=280.275 E(ANGL)=310.524 | | E(IMPR)=87.146 E(VDW )=13.777 E(CDIH)=47.987 E(NOE )=24.091 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1639.115 E(kin)=787.513 temperature=982.143 | | Etotal =851.602 grad(E)=69.338 E(BOND)=301.276 E(ANGL)=371.060 | | E(IMPR)=101.421 E(VDW )=15.170 E(CDIH)=45.412 E(NOE )=17.262 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1639.816 E(kin)=780.769 temperature=973.731 | | Etotal =859.047 grad(E)=70.975 E(BOND)=327.252 E(ANGL)=355.308 | | E(IMPR)=93.404 E(VDW )=15.938 E(CDIH)=49.631 E(NOE )=17.514 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1614.283 E(kin)=771.742 temperature=962.474 | | Etotal =842.541 grad(E)=72.542 E(BOND)=320.016 E(ANGL)=361.185 | | E(IMPR)=78.340 E(VDW )=18.409 E(CDIH)=45.519 E(NOE )=19.072 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1623.311 E(kin)=818.229 temperature=1020.450 | | Etotal =805.082 grad(E)=67.190 E(BOND)=283.221 E(ANGL)=369.337 | | E(IMPR)=73.932 E(VDW )=17.458 E(CDIH)=39.881 E(NOE )=21.252 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1611.326 E(kin)=787.799 temperature=982.500 | | Etotal =823.526 grad(E)=67.240 E(BOND)=295.391 E(ANGL)=378.192 | | E(IMPR)=79.174 E(VDW )=17.347 E(CDIH)=34.948 E(NOE )=18.474 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1623.123 E(kin)=783.706 temperature=977.395 | | Etotal =839.417 grad(E)=69.142 E(BOND)=293.143 E(ANGL)=401.722 | | E(IMPR)=69.887 E(VDW )=15.834 E(CDIH)=42.601 E(NOE )=16.231 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1627.512 E(kin)=828.482 temperature=1033.237 | | Etotal =799.030 grad(E)=67.824 E(BOND)=291.418 E(ANGL)=351.439 | | E(IMPR)=73.470 E(VDW )=17.020 E(CDIH)=45.213 E(NOE )=20.471 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1646.268 E(kin)=811.797 temperature=1012.428 | | Etotal =834.471 grad(E)=70.448 E(BOND)=310.707 E(ANGL)=373.735 | | E(IMPR)=65.498 E(VDW )=17.582 E(CDIH)=42.796 E(NOE )=24.153 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1624.790 E(kin)=799.013 temperature=996.485 | | Etotal =825.777 grad(E)=72.300 E(BOND)=284.759 E(ANGL)=384.638 | | E(IMPR)=79.575 E(VDW )=16.870 E(CDIH)=35.755 E(NOE )=24.179 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1605.625 E(kin)=792.483 temperature=988.341 | | Etotal =813.141 grad(E)=71.040 E(BOND)=296.495 E(ANGL)=373.794 | | E(IMPR)=77.987 E(VDW )=15.292 E(CDIH)=34.660 E(NOE )=14.913 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1623.598 E(kin)=760.134 temperature=947.997 | | Etotal =863.464 grad(E)=70.892 E(BOND)=320.618 E(ANGL)=390.124 | | E(IMPR)=76.022 E(VDW )=17.798 E(CDIH)=36.454 E(NOE )=22.448 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1619.887 E(kin)=830.698 temperature=1036.001 | | Etotal =789.189 grad(E)=66.470 E(BOND)=277.222 E(ANGL)=362.152 | | E(IMPR)=78.073 E(VDW )=18.372 E(CDIH)=41.497 E(NOE )=11.874 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1604.318 E(kin)=782.655 temperature=976.084 | | Etotal =821.662 grad(E)=70.520 E(BOND)=306.749 E(ANGL)=365.632 | | E(IMPR)=71.776 E(VDW )=20.252 E(CDIH)=44.840 E(NOE )=12.414 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1633.125 E(kin)=796.108 temperature=992.862 | | Etotal =837.016 grad(E)=69.765 E(BOND)=281.893 E(ANGL)=385.978 | | E(IMPR)=85.943 E(VDW )=22.028 E(CDIH)=43.424 E(NOE )=17.751 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1590.656 E(kin)=807.967 temperature=1007.652 | | Etotal =782.689 grad(E)=70.566 E(BOND)=300.330 E(ANGL)=345.948 | | E(IMPR)=74.285 E(VDW )=21.844 E(CDIH)=32.449 E(NOE )=7.833 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1605.495 E(kin)=812.617 temperature=1013.451 | | Etotal =792.878 grad(E)=66.909 E(BOND)=280.114 E(ANGL)=369.801 | | E(IMPR)=70.487 E(VDW )=22.490 E(CDIH)=37.095 E(NOE )=12.890 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1648.865 E(kin)=797.286 temperature=994.331 | | Etotal =851.579 grad(E)=68.881 E(BOND)=276.870 E(ANGL)=402.047 | | E(IMPR)=85.455 E(VDW )=23.541 E(CDIH)=40.335 E(NOE )=23.331 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1619.107 E(kin)=814.646 temperature=1015.981 | | Etotal =804.461 grad(E)=66.900 E(BOND)=267.247 E(ANGL)=383.541 | | E(IMPR)=76.216 E(VDW )=23.574 E(CDIH)=34.176 E(NOE )=19.706 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1611.733 E(kin)=847.208 temperature=1056.591 | | Etotal =764.525 grad(E)=66.145 E(BOND)=248.077 E(ANGL)=357.667 | | E(IMPR)=84.572 E(VDW )=24.187 E(CDIH)=34.151 E(NOE )=15.871 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1616.409 E(kin)=771.868 temperature=962.631 | | Etotal =844.541 grad(E)=69.843 E(BOND)=326.616 E(ANGL)=363.686 | | E(IMPR)=76.962 E(VDW )=23.771 E(CDIH)=39.643 E(NOE )=13.862 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1632.589 E(kin)=817.301 temperature=1019.292 | | Etotal =815.288 grad(E)=71.346 E(BOND)=287.974 E(ANGL)=370.141 | | E(IMPR)=74.981 E(VDW )=22.385 E(CDIH)=39.833 E(NOE )=19.974 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1611.657 E(kin)=794.601 temperature=990.983 | | Etotal =817.056 grad(E)=67.640 E(BOND)=272.523 E(ANGL)=365.933 | | E(IMPR)=93.432 E(VDW )=24.821 E(CDIH)=47.646 E(NOE )=12.701 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1622.020 E(kin)=826.775 temperature=1031.108 | | Etotal =795.245 grad(E)=70.078 E(BOND)=288.539 E(ANGL)=352.895 | | E(IMPR)=69.442 E(VDW )=24.042 E(CDIH)=48.304 E(NOE )=12.023 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1630.070 E(kin)=810.923 temperature=1011.338 | | Etotal =819.147 grad(E)=70.930 E(BOND)=309.672 E(ANGL)=359.769 | | E(IMPR)=78.378 E(VDW )=24.677 E(CDIH)=33.059 E(NOE )=13.591 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1591.985 E(kin)=752.500 temperature=938.477 | | Etotal =839.485 grad(E)=71.285 E(BOND)=300.215 E(ANGL)=389.708 | | E(IMPR)=83.709 E(VDW )=25.471 E(CDIH)=31.101 E(NOE )=9.281 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1639.007 E(kin)=800.824 temperature=998.744 | | Etotal =838.183 grad(E)=71.771 E(BOND)=273.341 E(ANGL)=380.675 | | E(IMPR)=103.602 E(VDW )=26.641 E(CDIH)=36.238 E(NOE )=17.685 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1625.727 E(kin)=770.581 temperature=961.026 | | Etotal =855.146 grad(E)=71.890 E(BOND)=300.326 E(ANGL)=397.324 | | E(IMPR)=81.618 E(VDW )=28.489 E(CDIH)=27.398 E(NOE )=19.992 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1606.395 E(kin)=778.090 temperature=970.391 | | Etotal =828.305 grad(E)=68.985 E(BOND)=261.676 E(ANGL)=410.423 | | E(IMPR)=68.289 E(VDW )=29.806 E(CDIH)=32.622 E(NOE )=25.489 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1631.499 E(kin)=816.291 temperature=1018.033 | | Etotal =815.208 grad(E)=68.876 E(BOND)=272.905 E(ANGL)=360.571 | | E(IMPR)=85.574 E(VDW )=28.878 E(CDIH)=41.360 E(NOE )=25.920 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1604.724 E(kin)=749.160 temperature=934.311 | | Etotal =855.564 grad(E)=73.340 E(BOND)=335.723 E(ANGL)=365.507 | | E(IMPR)=65.732 E(VDW )=29.388 E(CDIH)=30.563 E(NOE )=28.652 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1634.936 E(kin)=800.854 temperature=998.781 | | Etotal =834.082 grad(E)=71.937 E(BOND)=331.359 E(ANGL)=344.874 | | E(IMPR)=64.731 E(VDW )=26.419 E(CDIH)=33.216 E(NOE )=33.484 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1642.903 E(kin)=759.224 temperature=946.863 | | Etotal =883.678 grad(E)=72.531 E(BOND)=305.492 E(ANGL)=404.061 | | E(IMPR)=94.099 E(VDW )=26.896 E(CDIH)=30.823 E(NOE )=22.308 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1636.194 E(kin)=821.700 temperature=1024.779 | | Etotal =814.494 grad(E)=69.054 E(BOND)=277.725 E(ANGL)=376.745 | | E(IMPR)=86.459 E(VDW )=27.003 E(CDIH)=28.931 E(NOE )=17.630 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1619.997 E(kin)=804.458 temperature=1003.276 | | Etotal =815.539 grad(E)=72.137 E(BOND)=307.222 E(ANGL)=357.350 | | E(IMPR)=78.485 E(VDW )=25.942 E(CDIH)=24.567 E(NOE )=21.972 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1619.738 E(kin)=773.018 temperature=964.065 | | Etotal =846.720 grad(E)=68.996 E(BOND)=311.083 E(ANGL)=374.027 | | E(IMPR)=80.037 E(VDW )=26.585 E(CDIH)=35.833 E(NOE )=19.155 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1637.514 E(kin)=793.957 temperature=990.180 | | Etotal =843.557 grad(E)=69.900 E(BOND)=306.163 E(ANGL)=351.611 | | E(IMPR)=101.973 E(VDW )=25.803 E(CDIH)=42.247 E(NOE )=15.760 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1603.354 E(kin)=768.630 temperature=958.592 | | Etotal =834.724 grad(E)=69.270 E(BOND)=297.830 E(ANGL)=361.907 | | E(IMPR)=98.514 E(VDW )=25.866 E(CDIH)=28.775 E(NOE )=21.831 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1625.693 E(kin)=819.898 temperature=1022.532 | | Etotal =805.795 grad(E)=67.591 E(BOND)=279.320 E(ANGL)=378.970 | | E(IMPR)=77.838 E(VDW )=23.124 E(CDIH)=35.288 E(NOE )=11.255 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1609.601 E(kin)=802.214 temperature=1000.477 | | Etotal =807.387 grad(E)=68.540 E(BOND)=265.794 E(ANGL)=397.754 | | E(IMPR)=74.848 E(VDW )=20.230 E(CDIH)=31.460 E(NOE )=17.301 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1612.869 E(kin)=804.933 temperature=1003.869 | | Etotal =807.935 grad(E)=65.781 E(BOND)=265.633 E(ANGL)=382.573 | | E(IMPR)=88.279 E(VDW )=17.506 E(CDIH)=34.323 E(NOE )=19.621 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1629.893 E(kin)=812.525 temperature=1013.337 | | Etotal =817.368 grad(E)=67.006 E(BOND)=270.739 E(ANGL)=390.016 | | E(IMPR)=88.811 E(VDW )=17.285 E(CDIH)=36.540 E(NOE )=13.979 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1630.555 E(kin)=852.680 temperature=1063.415 | | Etotal =777.875 grad(E)=63.768 E(BOND)=252.787 E(ANGL)=367.621 | | E(IMPR)=81.624 E(VDW )=16.386 E(CDIH)=41.875 E(NOE )=17.582 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1633.839 E(kin)=755.516 temperature=942.237 | | Etotal =878.323 grad(E)=71.202 E(BOND)=286.300 E(ANGL)=420.935 | | E(IMPR)=86.645 E(VDW )=17.618 E(CDIH)=45.025 E(NOE )=21.800 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1609.622 E(kin)=802.411 temperature=1000.722 | | Etotal =807.211 grad(E)=67.633 E(BOND)=292.375 E(ANGL)=349.165 | | E(IMPR)=82.127 E(VDW )=19.361 E(CDIH)=48.220 E(NOE )=15.964 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1641.386 E(kin)=806.053 temperature=1005.265 | | Etotal =835.333 grad(E)=65.609 E(BOND)=248.069 E(ANGL)=426.294 | | E(IMPR)=73.025 E(VDW )=20.879 E(CDIH)=50.576 E(NOE )=16.490 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1642.307 E(kin)=760.389 temperature=948.315 | | Etotal =881.919 grad(E)=69.475 E(BOND)=285.344 E(ANGL)=413.946 | | E(IMPR)=87.061 E(VDW )=19.424 E(CDIH)=48.607 E(NOE )=27.536 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1618.479 E(kin)=860.548 temperature=1073.228 | | Etotal =757.931 grad(E)=60.099 E(BOND)=238.489 E(ANGL)=357.569 | | E(IMPR)=77.500 E(VDW )=16.229 E(CDIH)=34.473 E(NOE )=33.672 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1627.761 E(kin)=780.564 temperature=973.476 | | Etotal =847.198 grad(E)=67.910 E(BOND)=307.527 E(ANGL)=368.527 | | E(IMPR)=86.900 E(VDW )=14.290 E(CDIH)=28.763 E(NOE )=41.191 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1637.187 E(kin)=777.143 temperature=969.210 | | Etotal =860.044 grad(E)=69.454 E(BOND)=302.749 E(ANGL)=381.442 | | E(IMPR)=90.877 E(VDW )=13.493 E(CDIH)=42.156 E(NOE )=29.327 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1626.769 E(kin)=792.890 temperature=988.848 | | Etotal =833.879 grad(E)=67.906 E(BOND)=301.811 E(ANGL)=345.502 | | E(IMPR)=115.534 E(VDW )=15.204 E(CDIH)=38.664 E(NOE )=17.165 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1608.380 E(kin)=824.504 temperature=1028.275 | | Etotal =783.877 grad(E)=64.383 E(BOND)=242.731 E(ANGL)=386.767 | | E(IMPR)=88.715 E(VDW )=16.853 E(CDIH)=35.089 E(NOE )=13.722 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1601.772 E(kin)=797.915 temperature=995.116 | | Etotal =803.857 grad(E)=65.604 E(BOND)=252.515 E(ANGL)=382.267 | | E(IMPR)=92.488 E(VDW )=16.209 E(CDIH)=38.097 E(NOE )=22.281 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1616.775 E(kin)=828.254 temperature=1032.953 | | Etotal =788.520 grad(E)=64.916 E(BOND)=262.854 E(ANGL)=366.033 | | E(IMPR)=85.505 E(VDW )=17.527 E(CDIH)=39.149 E(NOE )=17.452 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1619.557 E(kin)=749.837 temperature=935.155 | | Etotal =869.720 grad(E)=71.954 E(BOND)=281.440 E(ANGL)=414.967 | | E(IMPR)=101.141 E(VDW )=19.643 E(CDIH)=35.309 E(NOE )=17.219 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1621.685 E(kin)=773.337 temperature=964.463 | | Etotal =848.348 grad(E)=70.209 E(BOND)=274.110 E(ANGL)=390.187 | | E(IMPR)=106.749 E(VDW )=19.934 E(CDIH)=35.914 E(NOE )=21.454 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1595.553 E(kin)=806.551 temperature=1005.885 | | Etotal =789.003 grad(E)=65.301 E(BOND)=287.800 E(ANGL)=352.635 | | E(IMPR)=76.703 E(VDW )=19.528 E(CDIH)=41.097 E(NOE )=11.240 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1637.528 E(kin)=766.563 temperature=956.015 | | Etotal =870.965 grad(E)=68.740 E(BOND)=252.923 E(ANGL)=436.015 | | E(IMPR)=93.154 E(VDW )=18.887 E(CDIH)=55.352 E(NOE )=14.635 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1650.807 E(kin)=825.462 temperature=1029.470 | | Etotal =825.346 grad(E)=68.978 E(BOND)=302.577 E(ANGL)=369.918 | | E(IMPR)=66.812 E(VDW )=19.174 E(CDIH)=47.167 E(NOE )=19.697 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1645.608 E(kin)=776.463 temperature=968.361 | | Etotal =869.145 grad(E)=65.899 E(BOND)=290.483 E(ANGL)=412.524 | | E(IMPR)=82.368 E(VDW )=19.893 E(CDIH)=41.428 E(NOE )=22.451 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1652.682 E(kin)=811.433 temperature=1011.974 | | Etotal =841.249 grad(E)=66.610 E(BOND)=249.506 E(ANGL)=411.225 | | E(IMPR)=84.972 E(VDW )=20.388 E(CDIH)=48.992 E(NOE )=26.166 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1638.726 E(kin)=828.945 temperature=1033.815 | | Etotal =809.781 grad(E)=63.798 E(BOND)=283.128 E(ANGL)=365.559 | | E(IMPR)=79.321 E(VDW )=18.932 E(CDIH)=50.023 E(NOE )=12.819 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1639.321 E(kin)=801.394 temperature=999.454 | | Etotal =837.927 grad(E)=64.939 E(BOND)=273.621 E(ANGL)=403.722 | | E(IMPR)=82.344 E(VDW )=18.641 E(CDIH)=49.741 E(NOE )=9.857 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1631.332 E(kin)=785.547 temperature=979.691 | | Etotal =845.785 grad(E)=65.221 E(BOND)=260.253 E(ANGL)=404.782 | | E(IMPR)=98.191 E(VDW )=17.186 E(CDIH)=50.010 E(NOE )=15.363 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1641.149 E(kin)=814.375 temperature=1015.643 | | Etotal =826.774 grad(E)=68.380 E(BOND)=300.632 E(ANGL)=370.088 | | E(IMPR)=85.324 E(VDW )=16.830 E(CDIH)=42.120 E(NOE )=11.780 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1608.839 E(kin)=797.486 temperature=994.581 | | Etotal =811.353 grad(E)=66.669 E(BOND)=306.240 E(ANGL)=358.938 | | E(IMPR)=81.854 E(VDW )=16.660 E(CDIH)=37.047 E(NOE )=10.615 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1641.180 E(kin)=830.078 temperature=1035.228 | | Etotal =811.102 grad(E)=64.536 E(BOND)=267.665 E(ANGL)=389.931 | | E(IMPR)=78.442 E(VDW )=19.715 E(CDIH)=38.942 E(NOE )=16.406 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1633.735 E(kin)=844.767 temperature=1053.546 | | Etotal =788.968 grad(E)=63.811 E(BOND)=242.727 E(ANGL)=392.146 | | E(IMPR)=80.016 E(VDW )=21.485 E(CDIH)=37.334 E(NOE )=15.261 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1608.091 E(kin)=770.352 temperature=960.740 | | Etotal =837.740 grad(E)=66.118 E(BOND)=273.029 E(ANGL)=410.556 | | E(IMPR)=79.829 E(VDW )=22.750 E(CDIH)=37.653 E(NOE )=13.922 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1621.355 E(kin)=801.563 temperature=999.665 | | Etotal =819.792 grad(E)=66.835 E(BOND)=262.766 E(ANGL)=403.223 | | E(IMPR)=82.877 E(VDW )=22.119 E(CDIH)=31.649 E(NOE )=17.158 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1611.157 E(kin)=826.432 temperature=1030.681 | | Etotal =784.725 grad(E)=65.358 E(BOND)=253.297 E(ANGL)=400.642 | | E(IMPR)=58.254 E(VDW )=20.338 E(CDIH)=28.344 E(NOE )=23.849 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1633.408 E(kin)=817.888 temperature=1020.025 | | Etotal =815.520 grad(E)=66.942 E(BOND)=248.202 E(ANGL)=417.252 | | E(IMPR)=79.402 E(VDW )=20.480 E(CDIH)=34.910 E(NOE )=15.274 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1641.082 E(kin)=807.308 temperature=1006.830 | | Etotal =833.773 grad(E)=66.093 E(BOND)=251.440 E(ANGL)=416.269 | | E(IMPR)=71.986 E(VDW )=20.600 E(CDIH)=55.745 E(NOE )=17.733 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1641.450 E(kin)=785.691 temperature=979.871 | | Etotal =855.759 grad(E)=65.775 E(BOND)=249.981 E(ANGL)=441.819 | | E(IMPR)=77.946 E(VDW )=20.300 E(CDIH)=51.450 E(NOE )=14.262 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1645.204 E(kin)=825.768 temperature=1029.852 | | Etotal =819.437 grad(E)=65.406 E(BOND)=256.678 E(ANGL)=408.970 | | E(IMPR)=76.808 E(VDW )=19.291 E(CDIH)=40.078 E(NOE )=17.613 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1616.739 E(kin)=800.794 temperature=998.706 | | Etotal =815.945 grad(E)=66.343 E(BOND)=336.225 E(ANGL)=352.091 | | E(IMPR)=57.868 E(VDW )=19.276 E(CDIH)=37.258 E(NOE )=13.228 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1624.216 E(kin)=826.131 temperature=1030.305 | | Etotal =798.085 grad(E)=65.528 E(BOND)=247.597 E(ANGL)=379.109 | | E(IMPR)=81.066 E(VDW )=19.568 E(CDIH)=54.148 E(NOE )=16.597 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1637.638 E(kin)=812.181 temperature=1012.907 | | Etotal =825.457 grad(E)=67.015 E(BOND)=302.567 E(ANGL)=359.885 | | E(IMPR)=81.423 E(VDW )=20.273 E(CDIH)=45.915 E(NOE )=15.394 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1611.992 E(kin)=802.494 temperature=1000.826 | | Etotal =809.497 grad(E)=65.123 E(BOND)=250.529 E(ANGL)=400.424 | | E(IMPR)=79.960 E(VDW )=20.548 E(CDIH)=44.439 E(NOE )=13.597 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1633.481 E(kin)=809.386 temperature=1009.421 | | Etotal =824.095 grad(E)=67.599 E(BOND)=271.660 E(ANGL)=392.352 | | E(IMPR)=81.920 E(VDW )=23.125 E(CDIH)=38.408 E(NOE )=16.630 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1624.246 E(kin)=788.547 temperature=983.433 | | Etotal =835.699 grad(E)=68.745 E(BOND)=316.214 E(ANGL)=368.404 | | E(IMPR)=70.822 E(VDW )=21.576 E(CDIH)=29.922 E(NOE )=28.760 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1639.692 E(kin)=802.970 temperature=1001.420 | | Etotal =836.722 grad(E)=68.972 E(BOND)=269.789 E(ANGL)=406.295 | | E(IMPR)=87.545 E(VDW )=22.530 E(CDIH)=29.352 E(NOE )=21.211 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1627.900 E(kin)=840.961 temperature=1048.800 | | Etotal =786.939 grad(E)=64.366 E(BOND)=265.282 E(ANGL)=374.434 | | E(IMPR)=76.254 E(VDW )=24.259 E(CDIH)=37.507 E(NOE )=9.204 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1634.043 E(kin)=773.103 temperature=964.171 | | Etotal =860.940 grad(E)=68.139 E(BOND)=279.038 E(ANGL)=421.779 | | E(IMPR)=76.947 E(VDW )=26.969 E(CDIH)=35.772 E(NOE )=20.436 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1655.361 E(kin)=840.040 temperature=1047.652 | | Etotal =815.321 grad(E)=64.647 E(BOND)=271.914 E(ANGL)=389.332 | | E(IMPR)=70.244 E(VDW )=31.089 E(CDIH)=40.369 E(NOE )=12.372 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1653.315 E(kin)=855.229 temperature=1066.594 | | Etotal =798.086 grad(E)=66.942 E(BOND)=264.187 E(ANGL)=400.898 | | E(IMPR)=69.480 E(VDW )=28.841 E(CDIH)=26.689 E(NOE )=7.993 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1609.076 E(kin)=788.030 temperature=982.788 | | Etotal =821.046 grad(E)=65.612 E(BOND)=280.484 E(ANGL)=380.881 | | E(IMPR)=90.501 E(VDW )=25.330 E(CDIH)=28.396 E(NOE )=15.454 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2883.578 E(kin)=783.536 temperature=977.182 | | Etotal =2100.042 grad(E)=150.295 E(BOND)=285.034 E(ANGL)=1005.603 | | E(IMPR)=744.708 E(VDW )=24.770 E(CDIH)=25.401 E(NOE )=14.526 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1792.562 E(kin)=857.296 temperature=1069.173 | | Etotal =935.265 grad(E)=98.706 E(BOND)=279.679 E(ANGL)=425.031 | | E(IMPR)=162.525 E(VDW )=24.575 E(CDIH)=31.086 E(NOE )=12.369 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1760.329 E(kin)=800.944 temperature=998.893 | | Etotal =959.385 grad(E)=105.210 E(BOND)=331.724 E(ANGL)=376.617 | | E(IMPR)=175.105 E(VDW )=24.490 E(CDIH)=36.499 E(NOE )=14.950 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1745.257 E(kin)=793.931 temperature=990.147 | | Etotal =951.326 grad(E)=103.434 E(BOND)=295.590 E(ANGL)=410.450 | | E(IMPR)=173.245 E(VDW )=22.320 E(CDIH)=31.365 E(NOE )=18.356 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1733.402 E(kin)=811.469 temperature=1012.020 | | Etotal =921.933 grad(E)=100.809 E(BOND)=282.639 E(ANGL)=424.104 | | E(IMPR)=145.340 E(VDW )=22.189 E(CDIH)=35.174 E(NOE )=12.487 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1720.406 E(kin)=800.249 temperature=998.027 | | Etotal =920.157 grad(E)=96.457 E(BOND)=267.812 E(ANGL)=416.262 | | E(IMPR)=157.871 E(VDW )=21.113 E(CDIH)=37.426 E(NOE )=19.672 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1738.192 E(kin)=848.428 temperature=1058.112 | | Etotal =889.764 grad(E)=97.986 E(BOND)=304.572 E(ANGL)=401.592 | | E(IMPR)=113.868 E(VDW )=18.531 E(CDIH)=32.502 E(NOE )=18.699 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1729.583 E(kin)=771.526 temperature=962.205 | | Etotal =958.057 grad(E)=97.115 E(BOND)=296.746 E(ANGL)=445.846 | | E(IMPR)=146.120 E(VDW )=18.502 E(CDIH)=38.555 E(NOE )=12.289 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1707.047 E(kin)=823.933 temperature=1027.563 | | Etotal =883.114 grad(E)=94.243 E(BOND)=280.024 E(ANGL)=394.265 | | E(IMPR)=127.456 E(VDW )=17.372 E(CDIH)=34.954 E(NOE )=29.043 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1723.775 E(kin)=785.292 temperature=979.372 | | Etotal =938.483 grad(E)=97.997 E(BOND)=269.968 E(ANGL)=480.038 | | E(IMPR)=127.703 E(VDW )=16.751 E(CDIH)=28.554 E(NOE )=15.470 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1711.201 E(kin)=776.668 temperature=968.618 | | Etotal =934.532 grad(E)=97.879 E(BOND)=309.685 E(ANGL)=399.146 | | E(IMPR)=156.784 E(VDW )=16.200 E(CDIH)=34.352 E(NOE )=18.364 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1759.604 E(kin)=796.086 temperature=992.834 | | Etotal =963.518 grad(E)=104.342 E(BOND)=305.632 E(ANGL)=453.526 | | E(IMPR)=134.961 E(VDW )=15.610 E(CDIH)=44.956 E(NOE )=8.834 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1731.727 E(kin)=817.682 temperature=1019.768 | | Etotal =914.044 grad(E)=100.779 E(BOND)=290.268 E(ANGL)=384.863 | | E(IMPR)=180.443 E(VDW )=14.308 E(CDIH)=31.422 E(NOE )=12.740 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1698.863 E(kin)=822.448 temperature=1025.712 | | Etotal =876.414 grad(E)=95.574 E(BOND)=296.862 E(ANGL)=357.638 | | E(IMPR)=154.353 E(VDW )=13.655 E(CDIH)=31.563 E(NOE )=22.343 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1705.662 E(kin)=817.591 temperature=1019.654 | | Etotal =888.071 grad(E)=95.783 E(BOND)=287.041 E(ANGL)=391.125 | | E(IMPR)=142.111 E(VDW )=13.173 E(CDIH)=30.876 E(NOE )=23.747 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1697.080 E(kin)=780.701 temperature=973.647 | | Etotal =916.380 grad(E)=96.230 E(BOND)=330.794 E(ANGL)=395.877 | | E(IMPR)=128.522 E(VDW )=12.537 E(CDIH)=34.652 E(NOE )=13.998 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1709.490 E(kin)=805.806 temperature=1004.956 | | Etotal =903.684 grad(E)=94.575 E(BOND)=305.911 E(ANGL)=411.518 | | E(IMPR)=118.683 E(VDW )=13.271 E(CDIH)=36.424 E(NOE )=17.876 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1692.957 E(kin)=833.688 temperature=1039.729 | | Etotal =859.269 grad(E)=89.259 E(BOND)=272.620 E(ANGL)=420.641 | | E(IMPR)=101.008 E(VDW )=13.287 E(CDIH)=39.098 E(NOE )=12.616 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1694.738 E(kin)=819.570 temperature=1022.123 | | Etotal =875.168 grad(E)=92.872 E(BOND)=294.513 E(ANGL)=396.024 | | E(IMPR)=107.389 E(VDW )=12.630 E(CDIH)=36.540 E(NOE )=28.072 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1714.165 E(kin)=808.783 temperature=1008.669 | | Etotal =905.382 grad(E)=98.034 E(BOND)=306.522 E(ANGL)=414.675 | | E(IMPR)=123.221 E(VDW )=12.113 E(CDIH)=28.876 E(NOE )=19.975 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1725.358 E(kin)=748.604 temperature=933.618 | | Etotal =976.754 grad(E)=103.297 E(BOND)=295.251 E(ANGL)=474.515 | | E(IMPR)=140.588 E(VDW )=13.020 E(CDIH)=30.629 E(NOE )=22.751 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1718.970 E(kin)=844.187 temperature=1052.824 | | Etotal =874.783 grad(E)=96.447 E(BOND)=249.971 E(ANGL)=431.211 | | E(IMPR)=133.880 E(VDW )=12.753 E(CDIH)=26.175 E(NOE )=20.793 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1698.171 E(kin)=786.665 temperature=981.085 | | Etotal =911.506 grad(E)=95.475 E(BOND)=304.618 E(ANGL)=451.752 | | E(IMPR)=91.583 E(VDW )=13.492 E(CDIH)=26.320 E(NOE )=23.741 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1698.640 E(kin)=804.453 temperature=1003.269 | | Etotal =894.187 grad(E)=97.737 E(BOND)=331.492 E(ANGL)=406.977 | | E(IMPR)=96.955 E(VDW )=12.947 E(CDIH)=28.502 E(NOE )=17.314 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1695.631 E(kin)=751.921 temperature=937.755 | | Etotal =943.710 grad(E)=98.487 E(BOND)=296.739 E(ANGL)=449.916 | | E(IMPR)=110.078 E(VDW )=12.645 E(CDIH)=33.160 E(NOE )=41.172 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1698.555 E(kin)=802.122 temperature=1000.362 | | Etotal =896.433 grad(E)=95.145 E(BOND)=283.859 E(ANGL)=431.749 | | E(IMPR)=108.272 E(VDW )=12.371 E(CDIH)=30.719 E(NOE )=29.462 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1703.397 E(kin)=768.420 temperature=958.330 | | Etotal =934.978 grad(E)=98.902 E(BOND)=363.100 E(ANGL)=411.350 | | E(IMPR)=103.521 E(VDW )=12.712 E(CDIH)=23.500 E(NOE )=20.795 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1706.113 E(kin)=794.100 temperature=990.357 | | Etotal =912.014 grad(E)=97.826 E(BOND)=322.770 E(ANGL)=405.210 | | E(IMPR)=124.195 E(VDW )=15.079 E(CDIH)=23.731 E(NOE )=21.029 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1732.348 E(kin)=801.367 temperature=999.420 | | Etotal =930.981 grad(E)=104.255 E(BOND)=310.287 E(ANGL)=421.561 | | E(IMPR)=132.479 E(VDW )=14.625 E(CDIH)=30.764 E(NOE )=21.265 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1701.352 E(kin)=836.754 temperature=1043.553 | | Etotal =864.599 grad(E)=96.361 E(BOND)=307.588 E(ANGL)=398.780 | | E(IMPR)=94.181 E(VDW )=14.967 E(CDIH)=29.296 E(NOE )=19.786 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1711.703 E(kin)=812.051 temperature=1012.745 | | Etotal =899.653 grad(E)=99.703 E(BOND)=306.824 E(ANGL)=394.049 | | E(IMPR)=132.614 E(VDW )=14.693 E(CDIH)=24.131 E(NOE )=27.341 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1692.501 E(kin)=807.040 temperature=1006.495 | | Etotal =885.461 grad(E)=94.685 E(BOND)=307.437 E(ANGL)=414.308 | | E(IMPR)=98.992 E(VDW )=15.356 E(CDIH)=32.859 E(NOE )=16.509 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1696.859 E(kin)=774.012 temperature=965.305 | | Etotal =922.847 grad(E)=97.597 E(BOND)=292.694 E(ANGL)=444.090 | | E(IMPR)=109.059 E(VDW )=15.211 E(CDIH)=28.430 E(NOE )=33.363 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1720.711 E(kin)=803.220 temperature=1001.732 | | Etotal =917.490 grad(E)=100.898 E(BOND)=313.151 E(ANGL)=418.560 | | E(IMPR)=107.900 E(VDW )=15.453 E(CDIH)=27.855 E(NOE )=34.571 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1701.164 E(kin)=817.788 temperature=1019.900 | | Etotal =883.376 grad(E)=94.790 E(BOND)=301.508 E(ANGL)=415.221 | | E(IMPR)=98.240 E(VDW )=16.440 E(CDIH)=26.402 E(NOE )=25.565 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1680.193 E(kin)=789.209 temperature=984.258 | | Etotal =890.984 grad(E)=93.488 E(BOND)=289.529 E(ANGL)=440.894 | | E(IMPR)=98.970 E(VDW )=19.105 E(CDIH)=22.334 E(NOE )=20.152 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1715.676 E(kin)=817.795 temperature=1019.908 | | Etotal =897.882 grad(E)=96.764 E(BOND)=295.723 E(ANGL)=449.542 | | E(IMPR)=82.716 E(VDW )=18.945 E(CDIH)=25.598 E(NOE )=25.359 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1728.808 E(kin)=790.559 temperature=985.942 | | Etotal =938.249 grad(E)=98.236 E(BOND)=314.204 E(ANGL)=427.734 | | E(IMPR)=119.449 E(VDW )=19.047 E(CDIH)=31.104 E(NOE )=26.711 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1728.387 E(kin)=789.533 temperature=984.661 | | Etotal =938.854 grad(E)=98.149 E(BOND)=330.925 E(ANGL)=415.670 | | E(IMPR)=118.916 E(VDW )=19.288 E(CDIH)=28.651 E(NOE )=25.404 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1681.948 E(kin)=815.707 temperature=1017.305 | | Etotal =866.240 grad(E)=91.947 E(BOND)=277.470 E(ANGL)=395.079 | | E(IMPR)=126.851 E(VDW )=19.254 E(CDIH)=26.749 E(NOE )=20.838 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1709.661 E(kin)=840.965 temperature=1048.805 | | Etotal =868.696 grad(E)=97.124 E(BOND)=284.911 E(ANGL)=398.980 | | E(IMPR)=113.946 E(VDW )=19.664 E(CDIH)=30.727 E(NOE )=20.468 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1726.152 E(kin)=798.236 temperature=995.516 | | Etotal =927.915 grad(E)=103.029 E(BOND)=289.634 E(ANGL)=465.534 | | E(IMPR)=101.735 E(VDW )=18.421 E(CDIH)=31.606 E(NOE )=20.985 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1720.105 E(kin)=812.953 temperature=1013.870 | | Etotal =907.152 grad(E)=100.519 E(BOND)=313.030 E(ANGL)=408.244 | | E(IMPR)=123.337 E(VDW )=18.089 E(CDIH)=28.845 E(NOE )=15.608 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1717.170 E(kin)=799.983 temperature=997.694 | | Etotal =917.187 grad(E)=100.801 E(BOND)=327.747 E(ANGL)=412.057 | | E(IMPR)=111.808 E(VDW )=16.853 E(CDIH)=31.923 E(NOE )=16.799 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1699.367 E(kin)=792.967 temperature=988.944 | | Etotal =906.400 grad(E)=101.141 E(BOND)=298.715 E(ANGL)=435.863 | | E(IMPR)=106.227 E(VDW )=16.417 E(CDIH)=31.020 E(NOE )=18.158 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1707.496 E(kin)=834.108 temperature=1040.254 | | Etotal =873.388 grad(E)=96.843 E(BOND)=291.954 E(ANGL)=408.093 | | E(IMPR)=107.300 E(VDW )=16.805 E(CDIH)=32.293 E(NOE )=16.943 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1719.455 E(kin)=784.047 temperature=977.820 | | Etotal =935.408 grad(E)=100.949 E(BOND)=293.860 E(ANGL)=427.313 | | E(IMPR)=141.969 E(VDW )=15.848 E(CDIH)=27.689 E(NOE )=28.727 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1706.043 E(kin)=800.036 temperature=997.761 | | Etotal =906.007 grad(E)=96.873 E(BOND)=293.411 E(ANGL)=421.278 | | E(IMPR)=131.076 E(VDW )=15.325 E(CDIH)=25.955 E(NOE )=18.961 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1700.039 E(kin)=843.127 temperature=1051.502 | | Etotal =856.911 grad(E)=94.043 E(BOND)=298.947 E(ANGL)=401.479 | | E(IMPR)=94.618 E(VDW )=15.586 E(CDIH)=20.891 E(NOE )=25.391 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1696.973 E(kin)=783.455 temperature=977.082 | | Etotal =913.518 grad(E)=98.804 E(BOND)=288.496 E(ANGL)=430.592 | | E(IMPR)=132.083 E(VDW )=16.113 E(CDIH)=30.418 E(NOE )=15.815 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1712.892 E(kin)=822.535 temperature=1025.820 | | Etotal =890.357 grad(E)=95.281 E(BOND)=262.840 E(ANGL)=440.570 | | E(IMPR)=117.545 E(VDW )=16.779 E(CDIH)=41.059 E(NOE )=11.564 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1719.279 E(kin)=773.877 temperature=965.137 | | Etotal =945.402 grad(E)=96.846 E(BOND)=305.880 E(ANGL)=444.425 | | E(IMPR)=121.376 E(VDW )=16.190 E(CDIH)=37.578 E(NOE )=19.953 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1715.264 E(kin)=844.381 temperature=1053.065 | | Etotal =870.883 grad(E)=92.005 E(BOND)=305.792 E(ANGL)=408.304 | | E(IMPR)=87.532 E(VDW )=16.057 E(CDIH)=33.607 E(NOE )=19.590 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1710.558 E(kin)=808.769 temperature=1008.652 | | Etotal =901.789 grad(E)=100.430 E(BOND)=287.345 E(ANGL)=440.945 | | E(IMPR)=114.544 E(VDW )=18.052 E(CDIH)=21.919 E(NOE )=18.984 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1703.825 E(kin)=806.816 temperature=1006.217 | | Etotal =897.009 grad(E)=95.392 E(BOND)=336.536 E(ANGL)=367.114 | | E(IMPR)=123.408 E(VDW )=19.511 E(CDIH)=23.191 E(NOE )=27.247 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1733.872 E(kin)=791.000 temperature=986.492 | | Etotal =942.871 grad(E)=101.511 E(BOND)=282.461 E(ANGL)=457.682 | | E(IMPR)=128.298 E(VDW )=19.509 E(CDIH)=31.295 E(NOE )=23.626 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1713.413 E(kin)=818.915 temperature=1021.306 | | Etotal =894.497 grad(E)=96.349 E(BOND)=298.044 E(ANGL)=404.754 | | E(IMPR)=119.370 E(VDW )=19.339 E(CDIH)=29.747 E(NOE )=23.244 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1730.151 E(kin)=788.409 temperature=983.260 | | Etotal =941.742 grad(E)=99.302 E(BOND)=374.393 E(ANGL)=380.203 | | E(IMPR)=106.074 E(VDW )=20.949 E(CDIH)=28.624 E(NOE )=31.499 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1752.040 E(kin)=803.837 temperature=1002.501 | | Etotal =948.203 grad(E)=102.304 E(BOND)=359.957 E(ANGL)=373.702 | | E(IMPR)=127.122 E(VDW )=21.342 E(CDIH)=36.066 E(NOE )=30.015 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1739.877 E(kin)=820.053 temperature=1022.725 | | Etotal =919.824 grad(E)=102.276 E(BOND)=291.516 E(ANGL)=426.363 | | E(IMPR)=122.550 E(VDW )=21.362 E(CDIH)=42.365 E(NOE )=15.669 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1710.846 E(kin)=845.567 temperature=1054.545 | | Etotal =865.279 grad(E)=94.380 E(BOND)=294.921 E(ANGL)=400.489 | | E(IMPR)=109.546 E(VDW )=20.646 E(CDIH)=23.255 E(NOE )=16.421 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1693.324 E(kin)=840.535 temperature=1048.269 | | Etotal =852.789 grad(E)=95.376 E(BOND)=292.155 E(ANGL)=384.595 | | E(IMPR)=110.072 E(VDW )=20.286 E(CDIH)=26.582 E(NOE )=19.100 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1694.193 E(kin)=819.484 temperature=1022.015 | | Etotal =874.709 grad(E)=95.435 E(BOND)=280.769 E(ANGL)=410.372 | | E(IMPR)=120.221 E(VDW )=21.450 E(CDIH)=22.519 E(NOE )=19.378 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1724.291 E(kin)=801.876 temperature=1000.055 | | Etotal =922.416 grad(E)=97.306 E(BOND)=295.025 E(ANGL)=473.139 | | E(IMPR)=95.196 E(VDW )=21.253 E(CDIH)=24.736 E(NOE )=13.067 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1733.050 E(kin)=779.052 temperature=971.590 | | Etotal =953.998 grad(E)=102.616 E(BOND)=310.958 E(ANGL)=451.978 | | E(IMPR)=113.496 E(VDW )=22.294 E(CDIH)=34.597 E(NOE )=20.676 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1752.381 E(kin)=798.500 temperature=995.844 | | Etotal =953.882 grad(E)=103.013 E(BOND)=285.921 E(ANGL)=479.315 | | E(IMPR)=119.134 E(VDW )=22.193 E(CDIH)=33.990 E(NOE )=13.329 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1734.830 E(kin)=779.701 temperature=972.400 | | Etotal =955.129 grad(E)=99.965 E(BOND)=329.218 E(ANGL)=439.740 | | E(IMPR)=112.699 E(VDW )=23.445 E(CDIH)=27.617 E(NOE )=22.409 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1747.754 E(kin)=819.368 temperature=1021.871 | | Etotal =928.386 grad(E)=100.301 E(BOND)=305.571 E(ANGL)=448.326 | | E(IMPR)=104.986 E(VDW )=22.033 E(CDIH)=36.621 E(NOE )=10.849 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1732.308 E(kin)=802.487 temperature=1000.817 | | Etotal =929.821 grad(E)=97.242 E(BOND)=311.565 E(ANGL)=430.290 | | E(IMPR)=109.832 E(VDW )=22.416 E(CDIH)=37.616 E(NOE )=18.103 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1733.607 E(kin)=798.754 temperature=996.162 | | Etotal =934.853 grad(E)=98.554 E(BOND)=318.407 E(ANGL)=422.842 | | E(IMPR)=126.521 E(VDW )=21.920 E(CDIH)=34.942 E(NOE )=10.221 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1724.721 E(kin)=825.169 temperature=1029.105 | | Etotal =899.552 grad(E)=94.479 E(BOND)=314.188 E(ANGL)=398.417 | | E(IMPR)=109.804 E(VDW )=21.866 E(CDIH)=36.218 E(NOE )=19.060 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1710.315 E(kin)=858.461 temperature=1070.625 | | Etotal =851.854 grad(E)=93.239 E(BOND)=304.769 E(ANGL)=384.056 | | E(IMPR)=96.102 E(VDW )=19.369 E(CDIH)=31.241 E(NOE )=16.318 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1707.115 E(kin)=823.005 temperature=1026.407 | | Etotal =884.109 grad(E)=94.408 E(BOND)=255.573 E(ANGL)=469.835 | | E(IMPR)=97.186 E(VDW )=19.294 E(CDIH)=29.582 E(NOE )=12.639 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1721.240 E(kin)=795.357 temperature=991.925 | | Etotal =925.883 grad(E)=98.866 E(BOND)=316.730 E(ANGL)=426.587 | | E(IMPR)=120.036 E(VDW )=19.151 E(CDIH)=32.022 E(NOE )=11.357 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1718.825 E(kin)=792.261 temperature=988.064 | | Etotal =926.564 grad(E)=98.295 E(BOND)=286.217 E(ANGL)=443.374 | | E(IMPR)=131.911 E(VDW )=19.147 E(CDIH)=32.142 E(NOE )=13.772 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1701.140 E(kin)=833.773 temperature=1039.835 | | Etotal =867.368 grad(E)=96.033 E(BOND)=263.563 E(ANGL)=430.233 | | E(IMPR)=107.616 E(VDW )=17.475 E(CDIH)=33.728 E(NOE )=14.753 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1711.000 E(kin)=845.628 temperature=1054.620 | | Etotal =865.372 grad(E)=94.353 E(BOND)=307.426 E(ANGL)=373.569 | | E(IMPR)=115.719 E(VDW )=17.317 E(CDIH)=31.756 E(NOE )=19.585 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1720.688 E(kin)=819.950 temperature=1022.597 | | Etotal =900.738 grad(E)=100.015 E(BOND)=309.716 E(ANGL)=411.098 | | E(IMPR)=110.276 E(VDW )=16.854 E(CDIH)=30.345 E(NOE )=22.447 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1716.222 E(kin)=781.969 temperature=975.228 | | Etotal =934.253 grad(E)=101.953 E(BOND)=337.916 E(ANGL)=425.664 | | E(IMPR)=108.969 E(VDW )=18.634 E(CDIH)=26.222 E(NOE )=16.847 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1720.693 E(kin)=695.922 temperature=867.915 | | Etotal =1024.771 grad(E)=109.029 E(BOND)=329.281 E(ANGL)=492.321 | | E(IMPR)=136.526 E(VDW )=19.516 E(CDIH)=26.067 E(NOE )=21.061 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1710.808 E(kin)=781.805 temperature=975.024 | | Etotal =929.002 grad(E)=99.640 E(BOND)=344.474 E(ANGL)=412.453 | | E(IMPR)=102.670 E(VDW )=20.787 E(CDIH)=33.770 E(NOE )=14.848 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1704.271 E(kin)=822.492 temperature=1025.766 | | Etotal =881.779 grad(E)=95.754 E(BOND)=279.269 E(ANGL)=399.945 | | E(IMPR)=128.036 E(VDW )=20.009 E(CDIH)=34.070 E(NOE )=20.451 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1693.168 E(kin)=816.452 temperature=1018.234 | | Etotal =876.715 grad(E)=97.565 E(BOND)=301.057 E(ANGL)=402.952 | | E(IMPR)=110.931 E(VDW )=18.639 E(CDIH)=25.895 E(NOE )=17.241 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1688.932 E(kin)=824.808 temperature=1028.655 | | Etotal =864.124 grad(E)=94.592 E(BOND)=256.674 E(ANGL)=445.709 | | E(IMPR)=94.222 E(VDW )=18.919 E(CDIH)=26.398 E(NOE )=22.202 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1677.259 E(kin)=816.075 temperature=1017.763 | | Etotal =861.185 grad(E)=92.814 E(BOND)=286.105 E(ANGL)=406.087 | | E(IMPR)=99.475 E(VDW )=17.811 E(CDIH)=25.211 E(NOE )=26.496 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1697.827 E(kin)=829.087 temperature=1033.992 | | Etotal =868.740 grad(E)=97.816 E(BOND)=266.225 E(ANGL)=414.691 | | E(IMPR)=132.059 E(VDW )=17.495 E(CDIH)=24.188 E(NOE )=14.082 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1697.147 E(kin)=870.398 temperature=1085.512 | | Etotal =826.749 grad(E)=92.537 E(BOND)=239.065 E(ANGL)=408.236 | | E(IMPR)=113.287 E(VDW )=16.889 E(CDIH)=27.105 E(NOE )=22.168 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1704.963 E(kin)=789.584 temperature=984.725 | | Etotal =915.379 grad(E)=96.842 E(BOND)=299.546 E(ANGL)=462.280 | | E(IMPR)=96.454 E(VDW )=16.766 E(CDIH)=25.938 E(NOE )=14.396 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1706.270 E(kin)=748.141 temperature=933.040 | | Etotal =958.129 grad(E)=101.317 E(BOND)=333.502 E(ANGL)=429.221 | | E(IMPR)=132.264 E(VDW )=16.292 E(CDIH)=26.584 E(NOE )=20.266 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1704.279 E(kin)=773.100 temperature=964.168 | | Etotal =931.179 grad(E)=99.162 E(BOND)=326.224 E(ANGL)=425.403 | | E(IMPR)=117.443 E(VDW )=16.128 E(CDIH)=26.257 E(NOE )=19.724 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1705.860 E(kin)=829.776 temperature=1034.850 | | Etotal =876.085 grad(E)=97.974 E(BOND)=295.541 E(ANGL)=384.557 | | E(IMPR)=126.891 E(VDW )=15.189 E(CDIH)=34.020 E(NOE )=19.887 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1702.746 E(kin)=791.699 temperature=987.364 | | Etotal =911.046 grad(E)=99.821 E(BOND)=294.433 E(ANGL)=439.706 | | E(IMPR)=107.075 E(VDW )=15.007 E(CDIH)=33.952 E(NOE )=20.874 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1713.984 E(kin)=755.851 temperature=942.656 | | Etotal =958.133 grad(E)=102.872 E(BOND)=320.553 E(ANGL)=456.035 | | E(IMPR)=108.302 E(VDW )=14.697 E(CDIH)=33.870 E(NOE )=24.675 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1700.192 E(kin)=809.512 temperature=1009.578 | | Etotal =890.680 grad(E)=101.204 E(BOND)=302.928 E(ANGL)=412.211 | | E(IMPR)=115.905 E(VDW )=14.416 E(CDIH)=28.296 E(NOE )=16.924 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1713.265 E(kin)=809.345 temperature=1009.370 | | Etotal =903.920 grad(E)=100.421 E(BOND)=280.571 E(ANGL)=438.182 | | E(IMPR)=123.379 E(VDW )=14.709 E(CDIH)=29.935 E(NOE )=17.144 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1702.035 E(kin)=833.371 temperature=1039.335 | | Etotal =868.663 grad(E)=96.542 E(BOND)=312.238 E(ANGL)=404.754 | | E(IMPR)=103.564 E(VDW )=13.742 E(CDIH)=23.900 E(NOE )=10.465 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1686.161 E(kin)=836.489 temperature=1043.223 | | Etotal =849.672 grad(E)=96.235 E(BOND)=233.285 E(ANGL)=430.605 | | E(IMPR)=130.542 E(VDW )=13.061 E(CDIH)=22.970 E(NOE )=19.209 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1697.166 E(kin)=819.619 temperature=1022.184 | | Etotal =877.547 grad(E)=97.532 E(BOND)=259.947 E(ANGL)=459.716 | | E(IMPR)=97.898 E(VDW )=12.557 E(CDIH)=26.096 E(NOE )=21.333 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1706.130 E(kin)=809.304 temperature=1009.320 | | Etotal =896.826 grad(E)=100.547 E(BOND)=333.061 E(ANGL)=409.357 | | E(IMPR)=101.834 E(VDW )=11.942 E(CDIH)=25.747 E(NOE )=14.884 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1703.510 E(kin)=785.547 temperature=979.691 | | Etotal =917.963 grad(E)=99.187 E(BOND)=279.722 E(ANGL)=470.461 | | E(IMPR)=102.883 E(VDW )=11.743 E(CDIH)=29.425 E(NOE )=23.728 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1688.877 E(kin)=792.573 temperature=988.453 | | Etotal =896.304 grad(E)=96.211 E(BOND)=323.925 E(ANGL)=388.732 | | E(IMPR)=118.989 E(VDW )=13.628 E(CDIH)=28.334 E(NOE )=22.697 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1710.661 E(kin)=807.300 temperature=1006.820 | | Etotal =903.361 grad(E)=101.203 E(BOND)=292.604 E(ANGL)=427.896 | | E(IMPR)=117.737 E(VDW )=15.014 E(CDIH)=40.058 E(NOE )=10.051 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1706.252 E(kin)=777.869 temperature=970.115 | | Etotal =928.382 grad(E)=102.819 E(BOND)=317.727 E(ANGL)=426.707 | | E(IMPR)=123.033 E(VDW )=16.109 E(CDIH)=32.104 E(NOE )=12.703 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1709.493 E(kin)=847.126 temperature=1056.489 | | Etotal =862.367 grad(E)=94.536 E(BOND)=280.281 E(ANGL)=390.910 | | E(IMPR)=121.389 E(VDW )=16.007 E(CDIH)=34.786 E(NOE )=18.995 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1695.449 E(kin)=766.585 temperature=956.043 | | Etotal =928.864 grad(E)=100.447 E(BOND)=289.490 E(ANGL)=483.922 | | E(IMPR)=101.287 E(VDW )=13.782 E(CDIH)=28.983 E(NOE )=11.400 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1721.675 E(kin)=766.917 temperature=956.457 | | Etotal =954.757 grad(E)=100.872 E(BOND)=336.875 E(ANGL)=443.096 | | E(IMPR)=118.763 E(VDW )=13.204 E(CDIH)=28.177 E(NOE )=14.643 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1698.250 E(kin)=770.979 temperature=961.522 | | Etotal =927.271 grad(E)=99.409 E(BOND)=340.943 E(ANGL)=417.039 | | E(IMPR)=116.014 E(VDW )=11.996 E(CDIH)=26.261 E(NOE )=15.018 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1680.474 E(kin)=768.600 temperature=958.556 | | Etotal =911.874 grad(E)=99.472 E(BOND)=306.174 E(ANGL)=447.309 | | E(IMPR)=101.477 E(VDW )=12.321 E(CDIH)=21.196 E(NOE )=23.397 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1726.483 E(kin)=752.821 temperature=938.877 | | Etotal =973.662 grad(E)=105.669 E(BOND)=326.101 E(ANGL)=450.543 | | E(IMPR)=127.782 E(VDW )=12.250 E(CDIH)=23.985 E(NOE )=33.002 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1728.264 E(kin)=769.945 temperature=960.232 | | Etotal =958.319 grad(E)=103.849 E(BOND)=299.921 E(ANGL)=430.550 | | E(IMPR)=147.753 E(VDW )=13.430 E(CDIH)=37.126 E(NOE )=29.540 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1737.768 E(kin)=769.269 temperature=959.389 | | Etotal =968.499 grad(E)=103.372 E(BOND)=328.079 E(ANGL)=440.307 | | E(IMPR)=122.047 E(VDW )=14.187 E(CDIH)=39.939 E(NOE )=23.941 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1739.753 E(kin)=783.244 temperature=976.818 | | Etotal =956.510 grad(E)=100.720 E(BOND)=315.807 E(ANGL)=445.941 | | E(IMPR)=123.695 E(VDW )=14.154 E(CDIH)=37.480 E(NOE )=19.432 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1731.559 E(kin)=827.112 temperature=1031.528 | | Etotal =904.447 grad(E)=99.804 E(BOND)=289.659 E(ANGL)=426.917 | | E(IMPR)=113.413 E(VDW )=14.608 E(CDIH)=30.144 E(NOE )=29.705 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1737.511 E(kin)=825.839 temperature=1029.941 | | Etotal =911.672 grad(E)=99.995 E(BOND)=277.893 E(ANGL)=397.035 | | E(IMPR)=160.287 E(VDW )=14.746 E(CDIH)=24.020 E(NOE )=37.690 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1732.690 E(kin)=820.753 temperature=1023.598 | | Etotal =911.937 grad(E)=100.372 E(BOND)=314.717 E(ANGL)=413.610 | | E(IMPR)=129.483 E(VDW )=15.089 E(CDIH)=26.090 E(NOE )=12.947 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1727.586 E(kin)=801.317 temperature=999.359 | | Etotal =926.268 grad(E)=105.818 E(BOND)=315.048 E(ANGL)=424.214 | | E(IMPR)=118.382 E(VDW )=15.936 E(CDIH)=35.846 E(NOE )=16.843 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1712.372 E(kin)=793.209 temperature=989.246 | | Etotal =919.164 grad(E)=98.826 E(BOND)=291.208 E(ANGL)=454.699 | | E(IMPR)=100.085 E(VDW )=15.093 E(CDIH)=25.759 E(NOE )=32.319 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1724.106 E(kin)=881.359 temperature=1099.183 | | Etotal =842.747 grad(E)=97.614 E(BOND)=260.507 E(ANGL)=400.590 | | E(IMPR)=106.508 E(VDW )=14.253 E(CDIH)=26.841 E(NOE )=34.047 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1720.828 E(kin)=736.109 temperature=918.034 | | Etotal =984.720 grad(E)=105.372 E(BOND)=363.984 E(ANGL)=430.616 | | E(IMPR)=128.237 E(VDW )=13.192 E(CDIH)=27.613 E(NOE )=21.078 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1717.005 E(kin)=784.016 temperature=977.782 | | Etotal =932.988 grad(E)=103.931 E(BOND)=323.210 E(ANGL)=426.746 | | E(IMPR)=109.384 E(VDW )=12.482 E(CDIH)=27.767 E(NOE )=33.400 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1710.981 E(kin)=762.994 temperature=951.564 | | Etotal =947.987 grad(E)=102.791 E(BOND)=299.733 E(ANGL)=490.961 | | E(IMPR)=96.417 E(VDW )=12.607 E(CDIH)=26.191 E(NOE )=22.078 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1699.564 E(kin)=792.752 temperature=988.677 | | Etotal =906.812 grad(E)=99.033 E(BOND)=344.100 E(ANGL)=398.480 | | E(IMPR)=108.561 E(VDW )=12.241 E(CDIH)=24.977 E(NOE )=18.452 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1715.654 E(kin)=817.743 temperature=1019.844 | | Etotal =897.911 grad(E)=101.983 E(BOND)=306.412 E(ANGL)=413.972 | | E(IMPR)=117.718 E(VDW )=14.523 E(CDIH)=30.263 E(NOE )=15.022 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1722.656 E(kin)=718.003 temperature=895.454 | | Etotal =1004.652 grad(E)=107.499 E(BOND)=353.256 E(ANGL)=473.206 | | E(IMPR)=117.906 E(VDW )=15.207 E(CDIH)=31.926 E(NOE )=13.151 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1726.313 E(kin)=832.428 temperature=1038.158 | | Etotal =893.886 grad(E)=101.669 E(BOND)=301.240 E(ANGL)=420.574 | | E(IMPR)=98.268 E(VDW )=14.669 E(CDIH)=32.271 E(NOE )=26.863 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1737.848 E(kin)=771.803 temperature=962.550 | | Etotal =966.045 grad(E)=108.848 E(BOND)=320.657 E(ANGL)=455.113 | | E(IMPR)=132.438 E(VDW )=15.109 E(CDIH)=25.889 E(NOE )=16.839 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1693.801 E(kin)=786.786 temperature=981.236 | | Etotal =907.015 grad(E)=99.184 E(BOND)=350.994 E(ANGL)=401.694 | | E(IMPR)=89.479 E(VDW )=16.695 E(CDIH)=29.593 E(NOE )=18.561 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1714.899 E(kin)=814.455 temperature=1015.744 | | Etotal =900.443 grad(E)=105.399 E(BOND)=321.443 E(ANGL)=400.147 | | E(IMPR)=119.345 E(VDW )=16.784 E(CDIH)=23.610 E(NOE )=19.114 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1712.030 E(kin)=800.004 temperature=997.720 | | Etotal =912.027 grad(E)=100.516 E(BOND)=319.887 E(ANGL)=423.246 | | E(IMPR)=103.956 E(VDW )=17.886 E(CDIH)=32.806 E(NOE )=14.245 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1734.520 E(kin)=799.612 temperature=997.232 | | Etotal =934.908 grad(E)=104.997 E(BOND)=291.554 E(ANGL)=433.378 | | E(IMPR)=129.855 E(VDW )=19.100 E(CDIH)=35.729 E(NOE )=25.292 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1743.646 E(kin)=824.846 temperature=1028.702 | | Etotal =918.800 grad(E)=105.353 E(BOND)=327.185 E(ANGL)=373.137 | | E(IMPR)=146.194 E(VDW )=18.581 E(CDIH)=35.713 E(NOE )=17.990 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1729.438 E(kin)=799.767 temperature=997.425 | | Etotal =929.671 grad(E)=105.761 E(BOND)=339.776 E(ANGL)=401.549 | | E(IMPR)=108.676 E(VDW )=17.755 E(CDIH)=33.698 E(NOE )=28.216 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1743.359 E(kin)=789.774 temperature=984.962 | | Etotal =953.585 grad(E)=110.362 E(BOND)=323.465 E(ANGL)=428.762 | | E(IMPR)=129.264 E(VDW )=16.311 E(CDIH)=38.124 E(NOE )=17.659 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1753.979 E(kin)=802.405 temperature=1000.716 | | Etotal =951.574 grad(E)=108.944 E(BOND)=319.131 E(ANGL)=448.896 | | E(IMPR)=115.297 E(VDW )=16.340 E(CDIH)=35.492 E(NOE )=16.417 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3095.423 E(kin)=811.379 temperature=1011.907 | | Etotal =2284.045 grad(E)=112.609 E(BOND)=322.101 E(ANGL)=434.613 | | E(IMPR)=88.941 E(VDW )=10.867 E(CDIH)=1402.904 E(NOE )=24.620 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1502.134 E(kin)=777.545 temperature=969.711 | | Etotal =724.589 grad(E)=69.798 E(BOND)=189.963 E(ANGL)=308.584 | | E(IMPR)=71.407 E(VDW )=16.661 E(CDIH)=79.811 E(NOE )=58.164 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02075 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1507.993 E(kin)=777.545 temperature=969.711 | | Etotal =730.448 grad(E)=69.799 E(BOND)=189.963 E(ANGL)=308.584 | | E(IMPR)=71.407 E(VDW )=22.520 E(CDIH)=79.811 E(NOE )=58.164 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1470.505 E(kin)=732.914 temperature=914.049 | | Etotal =737.591 grad(E)=76.789 E(BOND)=174.146 E(ANGL)=332.600 | | E(IMPR)=74.002 E(VDW )=13.104 E(CDIH)=40.677 E(NOE )=103.063 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01561 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1474.822 E(kin)=732.914 temperature=914.049 | | Etotal =741.909 grad(E)=76.794 E(BOND)=174.146 E(ANGL)=332.600 | | E(IMPR)=74.002 E(VDW )=17.421 E(CDIH)=40.677 E(NOE )=103.063 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1407.956 E(kin)=642.260 temperature=800.991 | | Etotal =765.696 grad(E)=76.959 E(BOND)=213.467 E(ANGL)=352.041 | | E(IMPR)=66.415 E(VDW )=17.106 E(CDIH)=53.290 E(NOE )=63.377 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.942343 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1413.587 E(kin)=642.260 temperature=800.991 | | Etotal =771.327 grad(E)=76.957 E(BOND)=213.467 E(ANGL)=352.041 | | E(IMPR)=66.415 E(VDW )=22.737 E(CDIH)=53.290 E(NOE )=63.377 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1378.986 E(kin)=644.042 temperature=803.213 | | Etotal =734.944 grad(E)=77.294 E(BOND)=196.992 E(ANGL)=324.350 | | E(IMPR)=75.703 E(VDW )=25.447 E(CDIH)=35.114 E(NOE )=77.338 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00402 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1387.593 E(kin)=644.042 temperature=803.213 | | Etotal =743.551 grad(E)=77.299 E(BOND)=196.992 E(ANGL)=324.350 | | E(IMPR)=75.703 E(VDW )=34.054 E(CDIH)=35.114 E(NOE )=77.338 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1282.444 E(kin)=589.951 temperature=735.754 | | Etotal =692.493 grad(E)=75.917 E(BOND)=184.564 E(ANGL)=281.834 | | E(IMPR)=97.628 E(VDW )=19.034 E(CDIH)=27.317 E(NOE )=82.116 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981005 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1288.144 E(kin)=589.951 temperature=735.754 | | Etotal =698.194 grad(E)=75.922 E(BOND)=184.564 E(ANGL)=281.834 | | E(IMPR)=97.628 E(VDW )=24.735 E(CDIH)=27.317 E(NOE )=82.116 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1246.467 E(kin)=564.900 temperature=704.513 | | Etotal =681.566 grad(E)=75.071 E(BOND)=166.168 E(ANGL)=314.412 | | E(IMPR)=86.049 E(VDW )=26.129 E(CDIH)=47.504 E(NOE )=41.305 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00645 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1254.482 E(kin)=564.900 temperature=704.513 | | Etotal =689.582 grad(E)=75.076 E(BOND)=166.168 E(ANGL)=314.412 | | E(IMPR)=86.049 E(VDW )=34.145 E(CDIH)=47.504 E(NOE )=41.305 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1144.876 E(kin)=527.754 temperature=658.185 | | Etotal =617.122 grad(E)=72.126 E(BOND)=166.045 E(ANGL)=277.782 | | E(IMPR)=69.777 E(VDW )=20.865 E(CDIH)=38.523 E(NOE )=44.130 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01259 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1150.468 E(kin)=527.754 temperature=658.185 | | Etotal =622.714 grad(E)=72.131 E(BOND)=166.045 E(ANGL)=277.782 | | E(IMPR)=69.777 E(VDW )=26.457 E(CDIH)=38.523 E(NOE )=44.130 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1059.798 E(kin)=490.372 temperature=611.564 | | Etotal =569.426 grad(E)=69.973 E(BOND)=161.310 E(ANGL)=239.108 | | E(IMPR)=53.828 E(VDW )=31.377 E(CDIH)=15.262 E(NOE )=68.542 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01927 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1068.781 E(kin)=490.372 temperature=611.564 | | Etotal =578.410 grad(E)=69.986 E(BOND)=161.310 E(ANGL)=239.108 | | E(IMPR)=53.828 E(VDW )=40.360 E(CDIH)=15.262 E(NOE )=68.542 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=991.504 E(kin)=465.039 temperature=579.971 | | Etotal =526.464 grad(E)=65.601 E(BOND)=145.003 E(ANGL)=222.782 | | E(IMPR)=59.718 E(VDW )=29.142 E(CDIH)=24.844 E(NOE )=44.976 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05449 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=998.920 E(kin)=465.039 temperature=579.971 | | Etotal =533.880 grad(E)=65.620 E(BOND)=145.003 E(ANGL)=222.782 | | E(IMPR)=59.718 E(VDW )=36.558 E(CDIH)=24.844 E(NOE )=44.976 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=911.373 E(kin)=406.966 temperature=507.546 | | Etotal =504.407 grad(E)=63.095 E(BOND)=151.042 E(ANGL)=187.194 | | E(IMPR)=54.860 E(VDW )=24.265 E(CDIH)=16.879 E(NOE )=70.167 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01509 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=916.426 E(kin)=406.966 temperature=507.546 | | Etotal =509.459 grad(E)=63.101 E(BOND)=151.042 E(ANGL)=187.194 | | E(IMPR)=54.860 E(VDW )=29.318 E(CDIH)=16.879 E(NOE )=70.167 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=840.616 E(kin)=372.923 temperature=465.090 | | Etotal =467.693 grad(E)=59.856 E(BOND)=122.655 E(ANGL)=192.533 | | E(IMPR)=45.282 E(VDW )=26.068 E(CDIH)=32.395 E(NOE )=48.759 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03353 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=845.559 E(kin)=372.923 temperature=465.090 | | Etotal =472.636 grad(E)=59.862 E(BOND)=122.655 E(ANGL)=192.533 | | E(IMPR)=45.282 E(VDW )=31.011 E(CDIH)=32.395 E(NOE )=48.759 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=761.112 E(kin)=311.154 temperature=388.054 | | Etotal =449.958 grad(E)=60.603 E(BOND)=119.088 E(ANGL)=179.266 | | E(IMPR)=51.778 E(VDW )=31.083 E(CDIH)=29.047 E(NOE )=39.696 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970136 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=767.433 E(kin)=311.154 temperature=388.054 | | Etotal =456.278 grad(E)=60.621 E(BOND)=119.088 E(ANGL)=179.266 | | E(IMPR)=51.778 E(VDW )=37.404 E(CDIH)=29.047 E(NOE )=39.696 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=676.100 E(kin)=285.831 temperature=356.473 | | Etotal =390.268 grad(E)=56.972 E(BOND)=98.924 E(ANGL)=151.781 | | E(IMPR)=44.998 E(VDW )=21.349 E(CDIH)=21.470 E(NOE )=51.746 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01849 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=678.609 E(kin)=285.831 temperature=356.473 | | Etotal =392.778 grad(E)=56.975 E(BOND)=98.924 E(ANGL)=151.781 | | E(IMPR)=44.998 E(VDW )=23.859 E(CDIH)=21.470 E(NOE )=51.746 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=595.116 E(kin)=234.072 temperature=291.921 | | Etotal =361.044 grad(E)=53.470 E(BOND)=87.964 E(ANGL)=138.538 | | E(IMPR)=33.704 E(VDW )=22.465 E(CDIH)=27.775 E(NOE )=50.598 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973071 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=598.139 E(kin)=234.072 temperature=291.921 | | Etotal =364.068 grad(E)=53.529 E(BOND)=87.964 E(ANGL)=138.538 | | E(IMPR)=33.704 E(VDW )=25.488 E(CDIH)=27.775 E(NOE )=50.598 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.938 E(kin)=192.514 temperature=240.093 | | Etotal =325.424 grad(E)=50.638 E(BOND)=81.228 E(ANGL)=122.503 | | E(IMPR)=27.570 E(VDW )=16.732 E(CDIH)=25.693 E(NOE )=51.698 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.960372 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=519.567 E(kin)=192.514 temperature=240.093 | | Etotal =327.052 grad(E)=50.650 E(BOND)=81.228 E(ANGL)=122.503 | | E(IMPR)=27.570 E(VDW )=18.360 E(CDIH)=25.693 E(NOE )=51.698 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=431.882 E(kin)=159.157 temperature=198.492 | | Etotal =272.725 grad(E)=44.541 E(BOND)=62.246 E(ANGL)=97.102 | | E(IMPR)=23.378 E(VDW )=17.816 E(CDIH)=27.657 E(NOE )=44.525 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992458 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.565 E(kin)=159.157 temperature=198.492 | | Etotal =273.408 grad(E)=44.562 E(BOND)=62.246 E(ANGL)=97.102 | | E(IMPR)=23.378 E(VDW )=18.499 E(CDIH)=27.657 E(NOE )=44.525 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=351.896 E(kin)=114.370 temperature=142.636 | | Etotal =237.526 grad(E)=39.066 E(BOND)=50.952 E(ANGL)=78.621 | | E(IMPR)=19.279 E(VDW )=11.996 E(CDIH)=30.687 E(NOE )=45.991 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.950904 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=353.885 E(kin)=114.370 temperature=142.636 | | Etotal =239.516 grad(E)=39.138 E(BOND)=50.952 E(ANGL)=78.621 | | E(IMPR)=19.279 E(VDW )=13.986 E(CDIH)=30.687 E(NOE )=45.991 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=269.081 E(kin)=78.790 temperature=98.263 | | Etotal =190.291 grad(E)=32.509 E(BOND)=33.584 E(ANGL)=54.147 | | E(IMPR)=16.438 E(VDW )=7.985 E(CDIH)=24.801 E(NOE )=53.338 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982627 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =143.674 grad(E)=3.141 E(BOND)=4.561 E(ANGL)=22.137 | | E(IMPR)=3.310 E(VDW )=36.155 E(CDIH)=23.700 E(NOE )=53.811 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =137.383 grad(E)=1.902 E(BOND)=5.530 E(ANGL)=21.963 | | E(IMPR)=2.868 E(VDW )=32.310 E(CDIH)=23.637 E(NOE )=51.075 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0001 ----------------------- | Etotal =134.553 grad(E)=1.894 E(BOND)=5.352 E(ANGL)=21.977 | | E(IMPR)=2.742 E(VDW )=29.882 E(CDIH)=23.871 E(NOE )=50.729 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =132.040 grad(E)=1.756 E(BOND)=5.083 E(ANGL)=20.346 | | E(IMPR)=2.884 E(VDW )=29.567 E(CDIH)=23.660 E(NOE )=50.501 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =130.504 grad(E)=1.340 E(BOND)=5.005 E(ANGL)=19.159 | | E(IMPR)=2.665 E(VDW )=29.743 E(CDIH)=23.735 E(NOE )=50.197 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =129.363 grad(E)=1.178 E(BOND)=4.913 E(ANGL)=19.439 | | E(IMPR)=2.670 E(VDW )=28.836 E(CDIH)=24.270 E(NOE )=49.236 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =127.974 grad(E)=1.287 E(BOND)=4.359 E(ANGL)=19.455 | | E(IMPR)=2.595 E(VDW )=27.418 E(CDIH)=25.087 E(NOE )=49.060 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =126.691 grad(E)=1.013 E(BOND)=4.285 E(ANGL)=19.875 | | E(IMPR)=2.496 E(VDW )=25.474 E(CDIH)=25.264 E(NOE )=49.298 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =125.910 grad(E)=0.961 E(BOND)=4.334 E(ANGL)=19.581 | | E(IMPR)=2.388 E(VDW )=25.157 E(CDIH)=25.425 E(NOE )=49.024 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =125.123 grad(E)=1.039 E(BOND)=4.649 E(ANGL)=19.357 | | E(IMPR)=2.307 E(VDW )=24.738 E(CDIH)=25.271 E(NOE )=48.800 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =124.362 grad(E)=0.804 E(BOND)=4.287 E(ANGL)=18.833 | | E(IMPR)=2.370 E(VDW )=24.456 E(CDIH)=25.341 E(NOE )=49.075 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =123.662 grad(E)=0.744 E(BOND)=4.312 E(ANGL)=19.161 | | E(IMPR)=2.472 E(VDW )=23.936 E(CDIH)=25.342 E(NOE )=48.440 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =123.114 grad(E)=0.811 E(BOND)=4.274 E(ANGL)=19.132 | | E(IMPR)=2.464 E(VDW )=23.585 E(CDIH)=25.135 E(NOE )=48.524 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =122.669 grad(E)=0.740 E(BOND)=4.118 E(ANGL)=18.864 | | E(IMPR)=2.429 E(VDW )=23.324 E(CDIH)=24.865 E(NOE )=49.069 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =122.336 grad(E)=0.621 E(BOND)=4.164 E(ANGL)=18.720 | | E(IMPR)=2.436 E(VDW )=23.003 E(CDIH)=24.969 E(NOE )=49.044 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =121.953 grad(E)=0.525 E(BOND)=4.169 E(ANGL)=18.654 | | E(IMPR)=2.488 E(VDW )=22.626 E(CDIH)=24.732 E(NOE )=49.285 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0001 ----------------------- | Etotal =121.695 grad(E)=0.537 E(BOND)=4.154 E(ANGL)=18.554 | | E(IMPR)=2.453 E(VDW )=22.423 E(CDIH)=24.373 E(NOE )=49.737 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =121.483 grad(E)=0.706 E(BOND)=4.031 E(ANGL)=18.446 | | E(IMPR)=2.479 E(VDW )=22.287 E(CDIH)=24.110 E(NOE )=50.131 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =121.302 grad(E)=0.427 E(BOND)=4.151 E(ANGL)=18.448 | | E(IMPR)=2.479 E(VDW )=22.259 E(CDIH)=24.043 E(NOE )=49.920 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =121.164 grad(E)=0.417 E(BOND)=4.200 E(ANGL)=18.335 | | E(IMPR)=2.504 E(VDW )=22.414 E(CDIH)=24.053 E(NOE )=49.658 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =121.038 grad(E)=0.457 E(BOND)=4.067 E(ANGL)=18.267 | | E(IMPR)=2.496 E(VDW )=22.413 E(CDIH)=24.037 E(NOE )=49.758 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =120.881 grad(E)=0.386 E(BOND)=4.136 E(ANGL)=18.316 | | E(IMPR)=2.391 E(VDW )=22.071 E(CDIH)=23.959 E(NOE )=50.009 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =120.766 grad(E)=0.414 E(BOND)=4.110 E(ANGL)=18.294 | | E(IMPR)=2.390 E(VDW )=21.936 E(CDIH)=23.912 E(NOE )=50.124 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =120.651 grad(E)=0.311 E(BOND)=4.094 E(ANGL)=18.031 | | E(IMPR)=2.372 E(VDW )=22.051 E(CDIH)=23.890 E(NOE )=50.212 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =120.563 grad(E)=0.298 E(BOND)=4.061 E(ANGL)=18.045 | | E(IMPR)=2.355 E(VDW )=22.097 E(CDIH)=23.880 E(NOE )=50.125 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =120.476 grad(E)=0.306 E(BOND)=4.074 E(ANGL)=18.044 | | E(IMPR)=2.368 E(VDW )=21.945 E(CDIH)=23.998 E(NOE )=50.047 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =120.388 grad(E)=0.312 E(BOND)=4.066 E(ANGL)=18.152 | | E(IMPR)=2.335 E(VDW )=21.827 E(CDIH)=23.999 E(NOE )=50.009 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =120.306 grad(E)=0.295 E(BOND)=4.097 E(ANGL)=18.131 | | E(IMPR)=2.323 E(VDW )=21.818 E(CDIH)=24.079 E(NOE )=49.858 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =120.242 grad(E)=0.264 E(BOND)=4.059 E(ANGL)=18.066 | | E(IMPR)=2.358 E(VDW )=21.666 E(CDIH)=24.038 E(NOE )=50.054 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =120.174 grad(E)=0.320 E(BOND)=4.044 E(ANGL)=17.953 | | E(IMPR)=2.377 E(VDW )=21.671 E(CDIH)=23.937 E(NOE )=50.192 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =120.122 grad(E)=0.236 E(BOND)=4.043 E(ANGL)=17.837 | | E(IMPR)=2.353 E(VDW )=21.764 E(CDIH)=23.898 E(NOE )=50.226 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =120.081 grad(E)=0.180 E(BOND)=4.113 E(ANGL)=17.793 | | E(IMPR)=2.352 E(VDW )=21.729 E(CDIH)=23.880 E(NOE )=50.214 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =120.052 grad(E)=0.202 E(BOND)=4.105 E(ANGL)=17.822 | | E(IMPR)=2.349 E(VDW )=21.694 E(CDIH)=23.882 E(NOE )=50.200 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =119.985 grad(E)=0.267 E(BOND)=4.079 E(ANGL)=17.822 | | E(IMPR)=2.360 E(VDW )=21.737 E(CDIH)=23.763 E(NOE )=50.224 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =119.886 grad(E)=0.305 E(BOND)=4.058 E(ANGL)=17.835 | | E(IMPR)=2.320 E(VDW )=21.712 E(CDIH)=23.510 E(NOE )=50.451 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =119.800 grad(E)=0.265 E(BOND)=4.019 E(ANGL)=17.835 | | E(IMPR)=2.313 E(VDW )=21.507 E(CDIH)=23.276 E(NOE )=50.849 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0001 ----------------------- | Etotal =119.728 grad(E)=0.304 E(BOND)=4.059 E(ANGL)=17.891 | | E(IMPR)=2.336 E(VDW )=21.381 E(CDIH)=23.247 E(NOE )=50.814 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =119.652 grad(E)=0.248 E(BOND)=4.179 E(ANGL)=17.858 | | E(IMPR)=2.345 E(VDW )=21.398 E(CDIH)=23.043 E(NOE )=50.829 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =119.596 grad(E)=0.259 E(BOND)=4.104 E(ANGL)=17.818 | | E(IMPR)=2.320 E(VDW )=21.335 E(CDIH)=22.946 E(NOE )=51.073 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =119.551 grad(E)=0.227 E(BOND)=4.040 E(ANGL)=17.789 | | E(IMPR)=2.334 E(VDW )=21.394 E(CDIH)=22.927 E(NOE )=51.067 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.919 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.919 E(NOE)= 33.445 NOEPRI: RMS diff. = 0.075, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.075, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.751358E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -50.506 Energy= 0.028 C= 1.000 Equil= -70.065 Delta= -9.559 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 165.178 Energy= 0.019 C= 1.000 Equil= 147.356 Delta= -7.822 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.655 Energy= 0.061 C= 1.000 Equil= -31.762 Delta= -14.107 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 3.960 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 3.95979 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.385374E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.485 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.485262 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.327 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.327367 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_66.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_66.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 67.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 166019078. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.02419 -0.06748 0.13161 ang. mom. [amu A/ps] : 13574.38499 -43439.32604 27261.03485 kin. ener. [Kcal/mol] : 0.72197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1598.323 E(kin)=818.795 temperature=1021.156 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1989.550 E(kin)=805.364 temperature=1004.405 | | Etotal =1184.186 grad(E)=62.250 E(BOND)=228.360 E(ANGL)=438.892 | | E(IMPR)=91.565 E(VDW )=12.301 E(CDIH)=125.633 E(NOE )=287.434 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1851.074 E(kin)=800.258 temperature=998.038 | | Etotal =1050.816 grad(E)=59.152 E(BOND)=204.493 E(ANGL)=408.343 | | E(IMPR)=86.494 E(VDW )=14.907 E(CDIH)=103.651 E(NOE )=232.929 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1769.243 E(kin)=826.688 temperature=1031.000 | | Etotal =942.555 grad(E)=57.105 E(BOND)=205.413 E(ANGL)=349.652 | | E(IMPR)=79.518 E(VDW )=16.538 E(CDIH)=100.758 E(NOE )=190.676 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1774.971 E(kin)=790.139 temperature=985.417 | | Etotal =984.833 grad(E)=59.953 E(BOND)=208.023 E(ANGL)=399.075 | | E(IMPR)=97.256 E(VDW )=19.612 E(CDIH)=93.757 E(NOE )=167.109 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1792.017 E(kin)=780.824 temperature=973.800 | | Etotal =1011.194 grad(E)=58.330 E(BOND)=218.806 E(ANGL)=397.906 | | E(IMPR)=103.094 E(VDW )=21.120 E(CDIH)=102.773 E(NOE )=167.495 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1773.157 E(kin)=814.283 temperature=1015.529 | | Etotal =958.874 grad(E)=56.556 E(BOND)=229.788 E(ANGL)=355.153 | | E(IMPR)=89.101 E(VDW )=22.458 E(CDIH)=108.675 E(NOE )=153.699 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1710.458 E(kin)=814.717 temperature=1016.070 | | Etotal =895.741 grad(E)=58.831 E(BOND)=216.609 E(ANGL)=323.855 | | E(IMPR)=110.953 E(VDW )=21.028 E(CDIH)=114.851 E(NOE )=108.443 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1678.292 E(kin)=829.075 temperature=1033.977 | | Etotal =849.216 grad(E)=56.923 E(BOND)=201.618 E(ANGL)=336.007 | | E(IMPR)=86.313 E(VDW )=18.848 E(CDIH)=86.042 E(NOE )=120.389 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1650.543 E(kin)=796.698 temperature=993.598 | | Etotal =853.844 grad(E)=56.563 E(BOND)=209.471 E(ANGL)=354.537 | | E(IMPR)=86.555 E(VDW )=19.430 E(CDIH)=56.589 E(NOE )=127.261 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1569.220 E(kin)=861.563 temperature=1074.494 | | Etotal =707.657 grad(E)=51.083 E(BOND)=184.853 E(ANGL)=287.456 | | E(IMPR)=95.320 E(VDW )=18.806 E(CDIH)=51.727 E(NOE )=69.495 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1523.811 E(kin)=790.370 temperature=985.706 | | Etotal =733.440 grad(E)=55.568 E(BOND)=192.808 E(ANGL)=309.950 | | E(IMPR)=94.975 E(VDW )=19.265 E(CDIH)=46.992 E(NOE )=69.450 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1534.034 E(kin)=840.968 temperature=1048.809 | | Etotal =693.065 grad(E)=55.689 E(BOND)=191.493 E(ANGL)=279.636 | | E(IMPR)=76.815 E(VDW )=18.926 E(CDIH)=45.623 E(NOE )=80.572 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1549.521 E(kin)=803.342 temperature=1001.884 | | Etotal =746.179 grad(E)=54.344 E(BOND)=197.412 E(ANGL)=341.598 | | E(IMPR)=76.334 E(VDW )=21.738 E(CDIH)=34.486 E(NOE )=74.610 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1565.045 E(kin)=775.377 temperature=967.007 | | Etotal =789.668 grad(E)=56.460 E(BOND)=214.469 E(ANGL)=348.215 | | E(IMPR)=99.622 E(VDW )=24.526 E(CDIH)=47.158 E(NOE )=55.678 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1567.351 E(kin)=773.624 temperature=964.821 | | Etotal =793.727 grad(E)=56.053 E(BOND)=175.180 E(ANGL)=362.734 | | E(IMPR)=104.447 E(VDW )=28.923 E(CDIH)=42.569 E(NOE )=79.873 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1560.090 E(kin)=838.708 temperature=1045.991 | | Etotal =721.382 grad(E)=53.455 E(BOND)=180.473 E(ANGL)=338.939 | | E(IMPR)=103.488 E(VDW )=29.783 E(CDIH)=33.957 E(NOE )=34.743 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1533.090 E(kin)=801.175 temperature=999.182 | | Etotal =731.915 grad(E)=54.970 E(BOND)=196.977 E(ANGL)=332.635 | | E(IMPR)=100.011 E(VDW )=28.933 E(CDIH)=39.387 E(NOE )=33.973 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1501.554 E(kin)=801.196 temperature=999.207 | | Etotal =700.358 grad(E)=54.449 E(BOND)=207.007 E(ANGL)=279.740 | | E(IMPR)=92.339 E(VDW )=27.261 E(CDIH)=44.619 E(NOE )=49.393 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1506.316 E(kin)=801.716 temperature=999.856 | | Etotal =704.601 grad(E)=52.916 E(BOND)=182.267 E(ANGL)=330.193 | | E(IMPR)=98.291 E(VDW )=26.773 E(CDIH)=29.324 E(NOE )=37.752 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1518.858 E(kin)=836.382 temperature=1043.089 | | Etotal =682.476 grad(E)=54.792 E(BOND)=164.994 E(ANGL)=329.192 | | E(IMPR)=106.894 E(VDW )=29.592 E(CDIH)=30.779 E(NOE )=21.026 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1532.958 E(kin)=823.097 temperature=1026.522 | | Etotal =709.861 grad(E)=53.572 E(BOND)=181.028 E(ANGL)=327.716 | | E(IMPR)=113.283 E(VDW )=31.076 E(CDIH)=34.804 E(NOE )=21.954 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1554.874 E(kin)=786.085 temperature=980.362 | | Etotal =768.789 grad(E)=56.178 E(BOND)=210.601 E(ANGL)=367.372 | | E(IMPR)=84.459 E(VDW )=32.728 E(CDIH)=35.009 E(NOE )=38.620 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1571.116 E(kin)=840.032 temperature=1047.641 | | Etotal =731.084 grad(E)=53.546 E(BOND)=173.564 E(ANGL)=345.425 | | E(IMPR)=88.420 E(VDW )=33.886 E(CDIH)=41.226 E(NOE )=48.563 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1574.045 E(kin)=835.196 temperature=1041.610 | | Etotal =738.849 grad(E)=54.447 E(BOND)=209.050 E(ANGL)=328.794 | | E(IMPR)=88.647 E(VDW )=35.096 E(CDIH)=48.483 E(NOE )=28.779 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1574.723 E(kin)=816.858 temperature=1018.741 | | Etotal =757.865 grad(E)=53.802 E(BOND)=222.960 E(ANGL)=325.796 | | E(IMPR)=83.773 E(VDW )=35.058 E(CDIH)=73.828 E(NOE )=16.449 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1625.909 E(kin)=788.466 temperature=983.331 | | Etotal =837.443 grad(E)=56.034 E(BOND)=217.680 E(ANGL)=386.853 | | E(IMPR)=95.772 E(VDW )=31.264 E(CDIH)=78.604 E(NOE )=27.269 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1576.609 E(kin)=825.865 temperature=1029.973 | | Etotal =750.744 grad(E)=54.201 E(BOND)=179.185 E(ANGL)=368.804 | | E(IMPR)=95.471 E(VDW )=28.869 E(CDIH)=67.066 E(NOE )=11.348 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1603.330 E(kin)=792.101 temperature=987.864 | | Etotal =811.229 grad(E)=54.240 E(BOND)=181.505 E(ANGL)=416.610 | | E(IMPR)=92.128 E(VDW )=30.409 E(CDIH)=67.070 E(NOE )=23.508 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1589.685 E(kin)=797.291 temperature=994.337 | | Etotal =792.394 grad(E)=55.326 E(BOND)=212.415 E(ANGL)=337.471 | | E(IMPR)=81.273 E(VDW )=31.538 E(CDIH)=99.956 E(NOE )=29.741 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1582.276 E(kin)=805.596 temperature=1004.695 | | Etotal =776.679 grad(E)=55.757 E(BOND)=214.269 E(ANGL)=302.929 | | E(IMPR)=81.838 E(VDW )=33.189 E(CDIH)=102.235 E(NOE )=42.219 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1551.031 E(kin)=817.974 temperature=1020.132 | | Etotal =733.057 grad(E)=54.310 E(BOND)=175.197 E(ANGL)=341.696 | | E(IMPR)=67.001 E(VDW )=34.479 E(CDIH)=85.673 E(NOE )=29.012 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1593.492 E(kin)=814.202 temperature=1015.428 | | Etotal =779.290 grad(E)=55.742 E(BOND)=175.560 E(ANGL)=337.757 | | E(IMPR)=94.506 E(VDW )=37.341 E(CDIH)=111.371 E(NOE )=22.755 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1599.668 E(kin)=814.451 temperature=1015.738 | | Etotal =785.217 grad(E)=55.285 E(BOND)=201.667 E(ANGL)=341.707 | | E(IMPR)=82.710 E(VDW )=37.139 E(CDIH)=94.029 E(NOE )=27.965 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1601.921 E(kin)=826.415 temperature=1030.659 | | Etotal =775.507 grad(E)=56.074 E(BOND)=200.926 E(ANGL)=325.830 | | E(IMPR)=100.893 E(VDW )=34.364 E(CDIH)=84.259 E(NOE )=29.235 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1595.769 E(kin)=793.679 temperature=989.833 | | Etotal =802.089 grad(E)=54.190 E(BOND)=201.120 E(ANGL)=370.288 | | E(IMPR)=103.456 E(VDW )=32.010 E(CDIH)=59.424 E(NOE )=35.791 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1568.569 E(kin)=827.247 temperature=1031.697 | | Etotal =741.322 grad(E)=56.034 E(BOND)=176.797 E(ANGL)=360.522 | | E(IMPR)=95.299 E(VDW )=32.864 E(CDIH)=53.285 E(NOE )=22.555 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1535.964 E(kin)=781.031 temperature=974.059 | | Etotal =754.932 grad(E)=55.504 E(BOND)=202.900 E(ANGL)=361.649 | | E(IMPR)=63.792 E(VDW )=34.029 E(CDIH)=65.851 E(NOE )=26.712 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1567.202 E(kin)=776.619 temperature=968.557 | | Etotal =790.582 grad(E)=57.681 E(BOND)=219.143 E(ANGL)=337.513 | | E(IMPR)=114.134 E(VDW )=31.722 E(CDIH)=58.025 E(NOE )=30.045 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1548.836 E(kin)=808.346 temperature=1008.124 | | Etotal =740.491 grad(E)=54.585 E(BOND)=188.726 E(ANGL)=346.520 | | E(IMPR)=85.382 E(VDW )=31.497 E(CDIH)=54.142 E(NOE )=34.224 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1539.330 E(kin)=833.076 temperature=1038.966 | | Etotal =706.254 grad(E)=54.333 E(BOND)=188.510 E(ANGL)=316.325 | | E(IMPR)=101.264 E(VDW )=30.998 E(CDIH)=38.672 E(NOE )=30.485 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1558.947 E(kin)=822.267 temperature=1025.486 | | Etotal =736.680 grad(E)=53.025 E(BOND)=173.848 E(ANGL)=352.798 | | E(IMPR)=97.180 E(VDW )=31.987 E(CDIH)=41.677 E(NOE )=39.191 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1554.279 E(kin)=808.719 temperature=1008.589 | | Etotal =745.561 grad(E)=56.350 E(BOND)=222.045 E(ANGL)=316.548 | | E(IMPR)=94.486 E(VDW )=29.716 E(CDIH)=43.868 E(NOE )=38.897 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1556.525 E(kin)=807.886 temperature=1007.551 | | Etotal =748.639 grad(E)=53.250 E(BOND)=212.234 E(ANGL)=344.200 | | E(IMPR)=98.912 E(VDW )=27.909 E(CDIH)=34.659 E(NOE )=30.725 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1549.946 E(kin)=820.442 temperature=1023.210 | | Etotal =729.504 grad(E)=55.935 E(BOND)=203.798 E(ANGL)=307.111 | | E(IMPR)=83.844 E(VDW )=28.393 E(CDIH)=85.109 E(NOE )=21.249 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1578.929 E(kin)=782.586 temperature=975.998 | | Etotal =796.343 grad(E)=58.112 E(BOND)=233.248 E(ANGL)=329.477 | | E(IMPR)=91.277 E(VDW )=24.737 E(CDIH)=68.796 E(NOE )=48.808 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1584.140 E(kin)=798.305 temperature=995.601 | | Etotal =785.835 grad(E)=56.473 E(BOND)=200.462 E(ANGL)=367.185 | | E(IMPR)=109.647 E(VDW )=28.138 E(CDIH)=47.781 E(NOE )=32.622 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1560.309 E(kin)=807.072 temperature=1006.536 | | Etotal =753.237 grad(E)=56.541 E(BOND)=210.067 E(ANGL)=334.006 | | E(IMPR)=130.788 E(VDW )=28.815 E(CDIH)=29.684 E(NOE )=19.877 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1580.006 E(kin)=759.263 temperature=946.911 | | Etotal =820.743 grad(E)=60.465 E(BOND)=243.391 E(ANGL)=377.684 | | E(IMPR)=92.197 E(VDW )=28.149 E(CDIH)=57.248 E(NOE )=22.074 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1597.561 E(kin)=799.100 temperature=996.593 | | Etotal =798.461 grad(E)=56.139 E(BOND)=206.186 E(ANGL)=371.045 | | E(IMPR)=87.663 E(VDW )=26.986 E(CDIH)=74.274 E(NOE )=32.307 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1571.833 E(kin)=819.577 temperature=1022.131 | | Etotal =752.256 grad(E)=55.623 E(BOND)=213.310 E(ANGL)=333.451 | | E(IMPR)=100.189 E(VDW )=26.737 E(CDIH)=55.781 E(NOE )=22.789 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1563.778 E(kin)=813.094 temperature=1014.046 | | Etotal =750.684 grad(E)=55.800 E(BOND)=202.837 E(ANGL)=357.250 | | E(IMPR)=90.064 E(VDW )=28.167 E(CDIH)=56.340 E(NOE )=16.026 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1531.359 E(kin)=801.920 temperature=1000.110 | | Etotal =729.440 grad(E)=57.549 E(BOND)=226.238 E(ANGL)=330.772 | | E(IMPR)=83.260 E(VDW )=27.718 E(CDIH)=55.754 E(NOE )=5.697 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1591.134 E(kin)=740.106 temperature=923.019 | | Etotal =851.028 grad(E)=59.874 E(BOND)=238.292 E(ANGL)=390.829 | | E(IMPR)=115.473 E(VDW )=26.151 E(CDIH)=49.332 E(NOE )=30.951 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1587.608 E(kin)=800.856 temperature=998.784 | | Etotal =786.752 grad(E)=58.088 E(BOND)=218.667 E(ANGL)=366.250 | | E(IMPR)=103.204 E(VDW )=26.140 E(CDIH)=51.665 E(NOE )=20.827 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1617.077 E(kin)=771.743 temperature=962.475 | | Etotal =845.334 grad(E)=57.009 E(BOND)=232.648 E(ANGL)=365.812 | | E(IMPR)=124.505 E(VDW )=25.156 E(CDIH)=64.080 E(NOE )=33.134 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1598.578 E(kin)=844.695 temperature=1053.457 | | Etotal =753.883 grad(E)=57.740 E(BOND)=189.342 E(ANGL)=364.711 | | E(IMPR)=108.703 E(VDW )=24.876 E(CDIH)=57.237 E(NOE )=9.015 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1580.421 E(kin)=788.909 temperature=983.883 | | Etotal =791.512 grad(E)=56.433 E(BOND)=215.059 E(ANGL)=396.612 | | E(IMPR)=85.290 E(VDW )=23.810 E(CDIH)=50.246 E(NOE )=20.494 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1598.310 E(kin)=802.599 temperature=1000.957 | | Etotal =795.712 grad(E)=56.720 E(BOND)=190.795 E(ANGL)=418.170 | | E(IMPR)=84.030 E(VDW )=22.922 E(CDIH)=49.558 E(NOE )=30.237 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1540.205 E(kin)=739.995 temperature=922.880 | | Etotal =800.210 grad(E)=61.053 E(BOND)=250.627 E(ANGL)=351.820 | | E(IMPR)=98.297 E(VDW )=22.343 E(CDIH)=53.875 E(NOE )=23.248 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1576.252 E(kin)=798.270 temperature=995.558 | | Etotal =777.983 grad(E)=57.494 E(BOND)=219.914 E(ANGL)=357.083 | | E(IMPR)=109.622 E(VDW )=22.480 E(CDIH)=54.306 E(NOE )=14.577 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1564.327 E(kin)=826.632 temperature=1030.929 | | Etotal =737.696 grad(E)=55.322 E(BOND)=199.390 E(ANGL)=367.666 | | E(IMPR)=87.221 E(VDW )=20.005 E(CDIH)=47.068 E(NOE )=16.347 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1572.123 E(kin)=777.768 temperature=969.989 | | Etotal =794.355 grad(E)=59.258 E(BOND)=229.050 E(ANGL)=407.975 | | E(IMPR)=63.112 E(VDW )=20.147 E(CDIH)=48.769 E(NOE )=25.303 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1564.453 E(kin)=780.796 temperature=973.766 | | Etotal =783.657 grad(E)=57.822 E(BOND)=204.275 E(ANGL)=425.391 | | E(IMPR)=70.621 E(VDW )=19.121 E(CDIH)=45.582 E(NOE )=18.667 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1547.906 E(kin)=765.518 temperature=954.712 | | Etotal =782.388 grad(E)=56.497 E(BOND)=212.090 E(ANGL)=407.904 | | E(IMPR)=84.722 E(VDW )=17.576 E(CDIH)=37.970 E(NOE )=22.126 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1533.337 E(kin)=800.726 temperature=998.621 | | Etotal =732.611 grad(E)=57.473 E(BOND)=192.082 E(ANGL)=384.162 | | E(IMPR)=72.967 E(VDW )=14.859 E(CDIH)=25.710 E(NOE )=42.830 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1552.299 E(kin)=822.125 temperature=1025.309 | | Etotal =730.174 grad(E)=56.700 E(BOND)=190.217 E(ANGL)=391.426 | | E(IMPR)=81.552 E(VDW )=14.358 E(CDIH)=27.971 E(NOE )=24.650 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1592.375 E(kin)=798.347 temperature=995.654 | | Etotal =794.028 grad(E)=61.124 E(BOND)=238.251 E(ANGL)=362.218 | | E(IMPR)=95.472 E(VDW )=16.130 E(CDIH)=46.373 E(NOE )=35.585 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1581.244 E(kin)=794.924 temperature=991.386 | | Etotal =786.320 grad(E)=59.026 E(BOND)=199.340 E(ANGL)=410.507 | | E(IMPR)=88.263 E(VDW )=17.296 E(CDIH)=52.783 E(NOE )=18.130 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1575.735 E(kin)=814.060 temperature=1015.251 | | Etotal =761.675 grad(E)=57.728 E(BOND)=245.436 E(ANGL)=359.299 | | E(IMPR)=69.888 E(VDW )=15.785 E(CDIH)=52.318 E(NOE )=18.950 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1549.356 E(kin)=804.437 temperature=1003.250 | | Etotal =744.919 grad(E)=59.833 E(BOND)=240.195 E(ANGL)=346.243 | | E(IMPR)=76.202 E(VDW )=16.550 E(CDIH)=45.364 E(NOE )=20.366 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1537.492 E(kin)=811.724 temperature=1012.337 | | Etotal =725.768 grad(E)=58.732 E(BOND)=206.105 E(ANGL)=357.582 | | E(IMPR)=79.502 E(VDW )=18.483 E(CDIH)=30.043 E(NOE )=34.053 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1528.929 E(kin)=759.503 temperature=947.211 | | Etotal =769.425 grad(E)=59.057 E(BOND)=222.777 E(ANGL)=394.331 | | E(IMPR)=90.083 E(VDW )=19.776 E(CDIH)=30.400 E(NOE )=12.058 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1543.139 E(kin)=797.437 temperature=994.519 | | Etotal =745.703 grad(E)=55.060 E(BOND)=214.748 E(ANGL)=352.272 | | E(IMPR)=97.799 E(VDW )=21.725 E(CDIH)=44.714 E(NOE )=14.444 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1577.398 E(kin)=827.886 temperature=1032.494 | | Etotal =749.512 grad(E)=58.909 E(BOND)=205.908 E(ANGL)=369.648 | | E(IMPR)=78.016 E(VDW )=20.686 E(CDIH)=40.356 E(NOE )=34.896 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1576.860 E(kin)=804.150 temperature=1002.891 | | Etotal =772.710 grad(E)=57.547 E(BOND)=205.559 E(ANGL)=378.199 | | E(IMPR)=92.043 E(VDW )=19.276 E(CDIH)=47.123 E(NOE )=30.511 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1603.222 E(kin)=855.528 temperature=1066.968 | | Etotal =747.694 grad(E)=60.729 E(BOND)=234.317 E(ANGL)=336.337 | | E(IMPR)=103.996 E(VDW )=22.976 E(CDIH)=33.857 E(NOE )=16.211 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1550.633 E(kin)=826.615 temperature=1030.909 | | Etotal =724.018 grad(E)=59.633 E(BOND)=212.199 E(ANGL)=345.992 | | E(IMPR)=85.532 E(VDW )=24.387 E(CDIH)=31.661 E(NOE )=24.248 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1552.526 E(kin)=765.701 temperature=954.940 | | Etotal =786.825 grad(E)=59.505 E(BOND)=227.611 E(ANGL)=392.166 | | E(IMPR)=85.499 E(VDW )=25.882 E(CDIH)=32.082 E(NOE )=23.585 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1585.730 E(kin)=843.860 temperature=1052.415 | | Etotal =741.870 grad(E)=59.211 E(BOND)=218.125 E(ANGL)=378.836 | | E(IMPR)=66.216 E(VDW )=25.018 E(CDIH)=35.785 E(NOE )=17.890 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1575.220 E(kin)=802.419 temperature=1000.733 | | Etotal =772.800 grad(E)=62.908 E(BOND)=254.860 E(ANGL)=379.286 | | E(IMPR)=70.333 E(VDW )=20.196 E(CDIH)=25.435 E(NOE )=22.690 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1574.678 E(kin)=782.282 temperature=975.619 | | Etotal =792.395 grad(E)=60.487 E(BOND)=245.626 E(ANGL)=375.055 | | E(IMPR)=78.987 E(VDW )=21.439 E(CDIH)=29.861 E(NOE )=41.428 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1600.180 E(kin)=805.751 temperature=1004.888 | | Etotal =794.429 grad(E)=62.423 E(BOND)=243.132 E(ANGL)=369.323 | | E(IMPR)=96.785 E(VDW )=21.914 E(CDIH)=25.154 E(NOE )=38.122 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1598.978 E(kin)=797.872 temperature=995.062 | | Etotal =801.105 grad(E)=64.221 E(BOND)=250.318 E(ANGL)=382.426 | | E(IMPR)=92.067 E(VDW )=20.072 E(CDIH)=42.404 E(NOE )=13.818 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1631.336 E(kin)=806.438 temperature=1005.745 | | Etotal =824.897 grad(E)=62.949 E(BOND)=237.216 E(ANGL)=422.956 | | E(IMPR)=77.285 E(VDW )=17.773 E(CDIH)=45.326 E(NOE )=24.342 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1622.317 E(kin)=807.960 temperature=1007.643 | | Etotal =814.357 grad(E)=62.924 E(BOND)=257.960 E(ANGL)=393.241 | | E(IMPR)=88.076 E(VDW )=16.114 E(CDIH)=34.163 E(NOE )=24.803 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1591.501 E(kin)=778.719 temperature=971.175 | | Etotal =812.782 grad(E)=61.262 E(BOND)=264.583 E(ANGL)=385.340 | | E(IMPR)=90.062 E(VDW )=17.978 E(CDIH)=34.245 E(NOE )=20.574 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1611.494 E(kin)=786.349 temperature=980.691 | | Etotal =825.145 grad(E)=65.974 E(BOND)=272.616 E(ANGL)=375.347 | | E(IMPR)=85.470 E(VDW )=19.443 E(CDIH)=36.478 E(NOE )=35.792 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1580.915 E(kin)=802.327 temperature=1000.618 | | Etotal =778.588 grad(E)=61.407 E(BOND)=242.723 E(ANGL)=364.893 | | E(IMPR)=76.802 E(VDW )=20.124 E(CDIH)=44.204 E(NOE )=29.842 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1622.601 E(kin)=799.267 temperature=996.801 | | Etotal =823.334 grad(E)=65.366 E(BOND)=252.421 E(ANGL)=386.058 | | E(IMPR)=98.148 E(VDW )=19.805 E(CDIH)=45.590 E(NOE )=21.314 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1632.035 E(kin)=817.044 temperature=1018.972 | | Etotal =814.991 grad(E)=64.137 E(BOND)=268.307 E(ANGL)=392.908 | | E(IMPR)=79.297 E(VDW )=20.547 E(CDIH)=41.963 E(NOE )=11.969 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1618.794 E(kin)=808.922 temperature=1008.843 | | Etotal =809.871 grad(E)=59.812 E(BOND)=219.873 E(ANGL)=436.370 | | E(IMPR)=67.105 E(VDW )=21.392 E(CDIH)=42.793 E(NOE )=22.337 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1622.556 E(kin)=778.463 temperature=970.856 | | Etotal =844.093 grad(E)=65.765 E(BOND)=278.983 E(ANGL)=395.654 | | E(IMPR)=87.686 E(VDW )=19.634 E(CDIH)=45.667 E(NOE )=16.469 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1601.328 E(kin)=832.698 temperature=1038.495 | | Etotal =768.630 grad(E)=63.640 E(BOND)=272.237 E(ANGL)=344.515 | | E(IMPR)=76.133 E(VDW )=19.035 E(CDIH)=37.352 E(NOE )=19.358 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1595.895 E(kin)=777.722 temperature=969.932 | | Etotal =818.173 grad(E)=64.557 E(BOND)=274.379 E(ANGL)=376.899 | | E(IMPR)=86.196 E(VDW )=19.273 E(CDIH)=41.459 E(NOE )=19.968 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1650.149 E(kin)=796.598 temperature=993.474 | | Etotal =853.550 grad(E)=63.483 E(BOND)=244.702 E(ANGL)=436.044 | | E(IMPR)=69.221 E(VDW )=21.596 E(CDIH)=54.727 E(NOE )=27.260 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1655.546 E(kin)=810.446 temperature=1010.744 | | Etotal =845.100 grad(E)=61.988 E(BOND)=240.944 E(ANGL)=401.273 | | E(IMPR)=92.460 E(VDW )=22.866 E(CDIH)=51.952 E(NOE )=35.606 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1636.130 E(kin)=773.109 temperature=964.178 | | Etotal =863.021 grad(E)=63.775 E(BOND)=275.338 E(ANGL)=401.305 | | E(IMPR)=73.411 E(VDW )=24.789 E(CDIH)=55.359 E(NOE )=32.820 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1602.983 E(kin)=778.025 temperature=970.310 | | Etotal =824.958 grad(E)=64.661 E(BOND)=293.381 E(ANGL)=354.307 | | E(IMPR)=93.627 E(VDW )=27.471 E(CDIH)=45.114 E(NOE )=11.058 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1640.428 E(kin)=760.698 temperature=948.701 | | Etotal =879.730 grad(E)=68.826 E(BOND)=295.167 E(ANGL)=417.018 | | E(IMPR)=73.816 E(VDW )=29.276 E(CDIH)=50.878 E(NOE )=13.576 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1632.569 E(kin)=814.389 temperature=1015.661 | | Etotal =818.179 grad(E)=63.928 E(BOND)=277.473 E(ANGL)=365.084 | | E(IMPR)=83.588 E(VDW )=28.408 E(CDIH)=43.950 E(NOE )=19.675 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1631.911 E(kin)=770.583 temperature=961.028 | | Etotal =861.329 grad(E)=67.437 E(BOND)=251.677 E(ANGL)=413.291 | | E(IMPR)=91.424 E(VDW )=29.316 E(CDIH)=49.801 E(NOE )=25.820 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1634.331 E(kin)=824.047 temperature=1027.706 | | Etotal =810.283 grad(E)=63.467 E(BOND)=267.294 E(ANGL)=380.707 | | E(IMPR)=75.525 E(VDW )=28.510 E(CDIH)=45.067 E(NOE )=13.181 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1616.233 E(kin)=793.937 temperature=990.154 | | Etotal =822.296 grad(E)=63.733 E(BOND)=264.970 E(ANGL)=375.777 | | E(IMPR)=96.903 E(VDW )=27.072 E(CDIH)=42.306 E(NOE )=15.268 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1629.963 E(kin)=788.679 temperature=983.596 | | Etotal =841.284 grad(E)=65.013 E(BOND)=282.320 E(ANGL)=383.921 | | E(IMPR)=85.967 E(VDW )=25.197 E(CDIH)=45.986 E(NOE )=17.893 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1595.540 E(kin)=788.916 temperature=983.892 | | Etotal =806.624 grad(E)=65.482 E(BOND)=273.912 E(ANGL)=361.385 | | E(IMPR)=85.644 E(VDW )=22.782 E(CDIH)=41.494 E(NOE )=21.407 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1597.683 E(kin)=784.974 temperature=978.976 | | Etotal =812.709 grad(E)=62.170 E(BOND)=253.903 E(ANGL)=385.786 | | E(IMPR)=87.170 E(VDW )=22.343 E(CDIH)=43.630 E(NOE )=19.877 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1609.846 E(kin)=804.707 temperature=1003.586 | | Etotal =805.139 grad(E)=64.893 E(BOND)=252.115 E(ANGL)=380.845 | | E(IMPR)=91.092 E(VDW )=20.555 E(CDIH)=48.981 E(NOE )=11.552 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1605.868 E(kin)=831.000 temperature=1036.378 | | Etotal =774.868 grad(E)=60.111 E(BOND)=218.433 E(ANGL)=394.936 | | E(IMPR)=78.452 E(VDW )=16.634 E(CDIH)=46.637 E(NOE )=19.775 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1615.777 E(kin)=790.166 temperature=985.452 | | Etotal =825.611 grad(E)=65.420 E(BOND)=262.911 E(ANGL)=416.195 | | E(IMPR)=78.802 E(VDW )=15.240 E(CDIH)=37.491 E(NOE )=14.972 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1640.738 E(kin)=837.550 temperature=1044.546 | | Etotal =803.188 grad(E)=64.853 E(BOND)=279.745 E(ANGL)=363.407 | | E(IMPR)=82.930 E(VDW )=14.258 E(CDIH)=42.153 E(NOE )=20.694 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1596.508 E(kin)=795.440 temperature=992.029 | | Etotal =801.068 grad(E)=61.441 E(BOND)=272.443 E(ANGL)=362.118 | | E(IMPR)=84.354 E(VDW )=15.946 E(CDIH)=43.347 E(NOE )=22.861 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1605.551 E(kin)=790.246 temperature=985.551 | | Etotal =815.305 grad(E)=63.764 E(BOND)=280.024 E(ANGL)=368.282 | | E(IMPR)=99.831 E(VDW )=19.576 E(CDIH)=27.815 E(NOE )=19.777 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1638.987 E(kin)=794.482 temperature=990.834 | | Etotal =844.505 grad(E)=65.916 E(BOND)=270.190 E(ANGL)=414.581 | | E(IMPR)=75.508 E(VDW )=23.724 E(CDIH)=32.033 E(NOE )=28.467 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1641.092 E(kin)=797.764 temperature=994.927 | | Etotal =843.329 grad(E)=64.543 E(BOND)=285.117 E(ANGL)=395.427 | | E(IMPR)=79.332 E(VDW )=26.979 E(CDIH)=44.641 E(NOE )=11.833 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1647.227 E(kin)=802.141 temperature=1000.386 | | Etotal =845.086 grad(E)=63.933 E(BOND)=301.816 E(ANGL)=361.500 | | E(IMPR)=90.454 E(VDW )=27.721 E(CDIH)=43.543 E(NOE )=20.052 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1617.038 E(kin)=781.555 temperature=974.712 | | Etotal =835.483 grad(E)=65.301 E(BOND)=294.697 E(ANGL)=374.386 | | E(IMPR)=90.545 E(VDW )=27.253 E(CDIH)=42.578 E(NOE )=6.025 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1604.991 E(kin)=810.154 temperature=1010.380 | | Etotal =794.837 grad(E)=62.877 E(BOND)=238.124 E(ANGL)=404.111 | | E(IMPR)=68.117 E(VDW )=24.869 E(CDIH)=45.566 E(NOE )=14.050 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1594.719 E(kin)=795.585 temperature=992.210 | | Etotal =799.134 grad(E)=64.056 E(BOND)=247.202 E(ANGL)=369.279 | | E(IMPR)=103.409 E(VDW )=23.496 E(CDIH)=41.675 E(NOE )=14.073 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1619.649 E(kin)=795.328 temperature=991.890 | | Etotal =824.320 grad(E)=63.284 E(BOND)=267.155 E(ANGL)=385.798 | | E(IMPR)=82.814 E(VDW )=22.980 E(CDIH)=48.512 E(NOE )=17.063 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1615.216 E(kin)=809.893 temperature=1010.054 | | Etotal =805.323 grad(E)=65.097 E(BOND)=280.327 E(ANGL)=368.299 | | E(IMPR)=80.744 E(VDW )=21.538 E(CDIH)=40.897 E(NOE )=13.518 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1602.325 E(kin)=768.226 temperature=958.089 | | Etotal =834.099 grad(E)=64.613 E(BOND)=272.772 E(ANGL)=405.148 | | E(IMPR)=69.429 E(VDW )=21.118 E(CDIH)=47.411 E(NOE )=18.220 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1624.157 E(kin)=810.241 temperature=1010.487 | | Etotal =813.917 grad(E)=63.604 E(BOND)=260.529 E(ANGL)=351.477 | | E(IMPR)=92.864 E(VDW )=20.243 E(CDIH)=53.310 E(NOE )=35.494 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1584.353 E(kin)=799.127 temperature=996.627 | | Etotal =785.226 grad(E)=62.964 E(BOND)=262.582 E(ANGL)=354.831 | | E(IMPR)=85.637 E(VDW )=18.814 E(CDIH)=47.663 E(NOE )=15.699 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1623.782 E(kin)=817.984 temperature=1020.144 | | Etotal =805.799 grad(E)=63.682 E(BOND)=269.133 E(ANGL)=375.521 | | E(IMPR)=74.209 E(VDW )=20.152 E(CDIH)=49.869 E(NOE )=16.915 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1634.546 E(kin)=759.324 temperature=946.987 | | Etotal =875.222 grad(E)=68.228 E(BOND)=289.178 E(ANGL)=413.515 | | E(IMPR)=74.646 E(VDW )=20.983 E(CDIH)=56.926 E(NOE )=19.973 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1616.700 E(kin)=825.103 temperature=1029.023 | | Etotal =791.597 grad(E)=62.195 E(BOND)=253.635 E(ANGL)=374.798 | | E(IMPR)=64.283 E(VDW )=24.564 E(CDIH)=47.104 E(NOE )=27.214 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1633.423 E(kin)=836.487 temperature=1043.221 | | Etotal =796.936 grad(E)=62.556 E(BOND)=244.006 E(ANGL)=397.622 | | E(IMPR)=65.754 E(VDW )=25.648 E(CDIH)=44.764 E(NOE )=19.144 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1621.047 E(kin)=804.435 temperature=1003.246 | | Etotal =816.613 grad(E)=63.225 E(BOND)=302.723 E(ANGL)=331.913 | | E(IMPR)=76.926 E(VDW )=24.148 E(CDIH)=46.935 E(NOE )=33.968 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1597.393 E(kin)=804.607 temperature=1003.462 | | Etotal =792.786 grad(E)=62.264 E(BOND)=222.891 E(ANGL)=397.157 | | E(IMPR)=70.181 E(VDW )=21.414 E(CDIH)=48.317 E(NOE )=32.826 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1652.011 E(kin)=796.854 temperature=993.792 | | Etotal =855.157 grad(E)=64.100 E(BOND)=266.395 E(ANGL)=410.508 | | E(IMPR)=73.763 E(VDW )=18.735 E(CDIH)=55.132 E(NOE )=30.623 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1659.934 E(kin)=805.037 temperature=1003.998 | | Etotal =854.897 grad(E)=65.793 E(BOND)=280.757 E(ANGL)=383.089 | | E(IMPR)=90.376 E(VDW )=17.724 E(CDIH)=54.743 E(NOE )=28.208 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1628.836 E(kin)=787.462 temperature=982.079 | | Etotal =841.374 grad(E)=64.839 E(BOND)=252.009 E(ANGL)=413.761 | | E(IMPR)=85.833 E(VDW )=18.250 E(CDIH)=48.570 E(NOE )=22.951 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1612.342 E(kin)=773.408 temperature=964.551 | | Etotal =838.934 grad(E)=64.725 E(BOND)=276.632 E(ANGL)=396.977 | | E(IMPR)=75.115 E(VDW )=20.648 E(CDIH)=43.670 E(NOE )=25.892 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1621.495 E(kin)=807.517 temperature=1007.090 | | Etotal =813.978 grad(E)=61.955 E(BOND)=250.974 E(ANGL)=376.632 | | E(IMPR)=97.405 E(VDW )=21.629 E(CDIH)=51.643 E(NOE )=15.695 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1637.706 E(kin)=825.227 temperature=1029.178 | | Etotal =812.479 grad(E)=61.306 E(BOND)=259.901 E(ANGL)=376.034 | | E(IMPR)=79.319 E(VDW )=24.058 E(CDIH)=50.583 E(NOE )=22.583 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1605.166 E(kin)=814.571 temperature=1015.888 | | Etotal =790.594 grad(E)=61.723 E(BOND)=269.676 E(ANGL)=352.407 | | E(IMPR)=73.306 E(VDW )=25.662 E(CDIH)=39.953 E(NOE )=29.591 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1634.274 E(kin)=836.106 temperature=1042.745 | | Etotal =798.168 grad(E)=63.762 E(BOND)=251.436 E(ANGL)=392.290 | | E(IMPR)=68.322 E(VDW )=24.309 E(CDIH)=39.809 E(NOE )=22.002 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1619.286 E(kin)=851.236 temperature=1061.614 | | Etotal =768.051 grad(E)=61.112 E(BOND)=222.074 E(ANGL)=397.337 | | E(IMPR)=81.520 E(VDW )=22.143 E(CDIH)=28.893 E(NOE )=16.084 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1597.794 E(kin)=740.994 temperature=924.127 | | Etotal =856.800 grad(E)=61.932 E(BOND)=285.319 E(ANGL)=385.675 | | E(IMPR)=89.707 E(VDW )=20.158 E(CDIH)=48.294 E(NOE )=27.646 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1605.088 E(kin)=856.999 temperature=1068.802 | | Etotal =748.089 grad(E)=60.217 E(BOND)=250.215 E(ANGL)=348.296 | | E(IMPR)=75.275 E(VDW )=19.114 E(CDIH)=43.055 E(NOE )=12.134 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1613.967 E(kin)=820.962 temperature=1023.859 | | Etotal =793.005 grad(E)=60.066 E(BOND)=262.736 E(ANGL)=360.200 | | E(IMPR)=86.944 E(VDW )=17.493 E(CDIH)=38.680 E(NOE )=26.952 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1605.220 E(kin)=800.899 temperature=998.837 | | Etotal =804.321 grad(E)=63.610 E(BOND)=253.694 E(ANGL)=388.150 | | E(IMPR)=93.088 E(VDW )=16.509 E(CDIH)=39.214 E(NOE )=13.666 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1587.435 E(kin)=757.692 temperature=944.952 | | Etotal =829.743 grad(E)=63.857 E(BOND)=255.040 E(ANGL)=408.086 | | E(IMPR)=100.006 E(VDW )=15.159 E(CDIH)=37.339 E(NOE )=14.113 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1594.013 E(kin)=808.474 temperature=1008.284 | | Etotal =785.539 grad(E)=63.484 E(BOND)=261.812 E(ANGL)=369.561 | | E(IMPR)=69.688 E(VDW )=17.875 E(CDIH)=44.163 E(NOE )=22.439 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1616.179 E(kin)=788.846 temperature=983.805 | | Etotal =827.333 grad(E)=63.013 E(BOND)=256.848 E(ANGL)=394.125 | | E(IMPR)=93.204 E(VDW )=18.261 E(CDIH)=35.623 E(NOE )=29.271 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1634.603 E(kin)=802.026 temperature=1000.242 | | Etotal =832.577 grad(E)=60.738 E(BOND)=257.849 E(ANGL)=385.745 | | E(IMPR)=105.412 E(VDW )=20.008 E(CDIH)=34.499 E(NOE )=29.063 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1649.218 E(kin)=838.956 temperature=1046.300 | | Etotal =810.262 grad(E)=61.546 E(BOND)=267.835 E(ANGL)=363.506 | | E(IMPR)=96.919 E(VDW )=18.195 E(CDIH)=34.715 E(NOE )=29.092 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1596.853 E(kin)=814.826 temperature=1016.206 | | Etotal =782.027 grad(E)=60.447 E(BOND)=262.729 E(ANGL)=384.934 | | E(IMPR)=70.869 E(VDW )=15.686 E(CDIH)=29.969 E(NOE )=17.839 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1592.721 E(kin)=789.565 temperature=984.702 | | Etotal =803.157 grad(E)=64.628 E(BOND)=276.030 E(ANGL)=380.459 | | E(IMPR)=76.448 E(VDW )=16.421 E(CDIH)=35.131 E(NOE )=18.667 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1596.933 E(kin)=788.463 temperature=983.327 | | Etotal =808.470 grad(E)=63.618 E(BOND)=282.973 E(ANGL)=376.124 | | E(IMPR)=87.387 E(VDW )=15.740 E(CDIH)=36.352 E(NOE )=9.894 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1620.707 E(kin)=802.038 temperature=1000.258 | | Etotal =818.668 grad(E)=62.852 E(BOND)=255.933 E(ANGL)=398.458 | | E(IMPR)=107.614 E(VDW )=15.793 E(CDIH)=27.647 E(NOE )=13.224 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1598.810 E(kin)=821.222 temperature=1024.182 | | Etotal =777.589 grad(E)=63.400 E(BOND)=262.289 E(ANGL)=374.529 | | E(IMPR)=75.521 E(VDW )=16.977 E(CDIH)=28.193 E(NOE )=20.079 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1624.613 E(kin)=837.262 temperature=1044.187 | | Etotal =787.351 grad(E)=64.167 E(BOND)=246.067 E(ANGL)=390.605 | | E(IMPR)=84.129 E(VDW )=18.824 E(CDIH)=30.764 E(NOE )=16.962 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1604.113 E(kin)=793.344 temperature=989.414 | | Etotal =810.769 grad(E)=63.919 E(BOND)=285.268 E(ANGL)=381.584 | | E(IMPR)=83.488 E(VDW )=20.043 E(CDIH)=28.917 E(NOE )=11.469 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1628.492 E(kin)=822.672 temperature=1025.991 | | Etotal =805.820 grad(E)=63.448 E(BOND)=263.561 E(ANGL)=369.776 | | E(IMPR)=94.134 E(VDW )=20.953 E(CDIH)=36.085 E(NOE )=21.310 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1605.976 E(kin)=828.493 temperature=1033.251 | | Etotal =777.483 grad(E)=62.183 E(BOND)=268.510 E(ANGL)=362.549 | | E(IMPR)=76.283 E(VDW )=18.374 E(CDIH)=36.799 E(NOE )=14.967 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1590.834 E(kin)=855.654 temperature=1067.124 | | Etotal =735.180 grad(E)=59.474 E(BOND)=214.702 E(ANGL)=377.869 | | E(IMPR)=73.748 E(VDW )=16.855 E(CDIH)=40.531 E(NOE )=11.475 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1631.128 E(kin)=799.697 temperature=997.337 | | Etotal =831.431 grad(E)=65.602 E(BOND)=298.418 E(ANGL)=373.159 | | E(IMPR)=76.091 E(VDW )=17.232 E(CDIH)=53.100 E(NOE )=13.431 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1642.456 E(kin)=818.897 temperature=1021.283 | | Etotal =823.559 grad(E)=66.412 E(BOND)=277.838 E(ANGL)=341.620 | | E(IMPR)=102.342 E(VDW )=17.121 E(CDIH)=60.657 E(NOE )=23.981 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1630.587 E(kin)=783.517 temperature=977.160 | | Etotal =847.069 grad(E)=63.386 E(BOND)=262.052 E(ANGL)=405.310 | | E(IMPR)=78.840 E(VDW )=16.648 E(CDIH)=61.025 E(NOE )=23.194 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1646.331 E(kin)=803.893 temperature=1002.571 | | Etotal =842.438 grad(E)=65.553 E(BOND)=259.975 E(ANGL)=402.940 | | E(IMPR)=92.527 E(VDW )=16.566 E(CDIH)=48.133 E(NOE )=22.297 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1637.922 E(kin)=803.069 temperature=1001.544 | | Etotal =834.853 grad(E)=67.423 E(BOND)=277.162 E(ANGL)=407.799 | | E(IMPR)=72.025 E(VDW )=17.373 E(CDIH)=45.084 E(NOE )=15.410 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1646.110 E(kin)=801.151 temperature=999.151 | | Etotal =844.960 grad(E)=67.442 E(BOND)=296.282 E(ANGL)=381.910 | | E(IMPR)=88.646 E(VDW )=17.991 E(CDIH)=41.625 E(NOE )=18.505 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1609.291 E(kin)=783.350 temperature=976.951 | | Etotal =825.941 grad(E)=67.120 E(BOND)=290.668 E(ANGL)=366.993 | | E(IMPR)=88.672 E(VDW )=19.304 E(CDIH)=43.264 E(NOE )=17.039 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1593.919 E(kin)=817.063 temperature=1018.996 | | Etotal =776.856 grad(E)=63.927 E(BOND)=201.520 E(ANGL)=436.197 | | E(IMPR)=61.474 E(VDW )=19.688 E(CDIH)=33.482 E(NOE )=24.494 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1600.642 E(kin)=802.407 temperature=1000.718 | | Etotal =798.234 grad(E)=62.902 E(BOND)=265.456 E(ANGL)=372.374 | | E(IMPR)=69.631 E(VDW )=20.194 E(CDIH)=43.216 E(NOE )=27.364 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1610.539 E(kin)=798.206 temperature=995.479 | | Etotal =812.333 grad(E)=66.148 E(BOND)=271.974 E(ANGL)=376.719 | | E(IMPR)=74.759 E(VDW )=18.174 E(CDIH)=44.914 E(NOE )=25.793 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1587.902 E(kin)=829.046 temperature=1033.940 | | Etotal =758.856 grad(E)=60.851 E(BOND)=266.338 E(ANGL)=342.944 | | E(IMPR)=69.876 E(VDW )=17.289 E(CDIH)=39.333 E(NOE )=23.077 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1605.008 E(kin)=838.622 temperature=1045.883 | | Etotal =766.386 grad(E)=64.551 E(BOND)=289.362 E(ANGL)=321.127 | | E(IMPR)=84.064 E(VDW )=17.027 E(CDIH)=36.825 E(NOE )=17.981 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1633.451 E(kin)=784.105 temperature=977.892 | | Etotal =849.347 grad(E)=67.248 E(BOND)=267.672 E(ANGL)=407.632 | | E(IMPR)=102.432 E(VDW )=17.318 E(CDIH)=32.133 E(NOE )=22.161 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1607.895 E(kin)=789.820 temperature=985.020 | | Etotal =818.075 grad(E)=65.476 E(BOND)=245.791 E(ANGL)=410.778 | | E(IMPR)=85.823 E(VDW )=20.147 E(CDIH)=38.356 E(NOE )=17.180 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1629.722 E(kin)=797.382 temperature=994.451 | | Etotal =832.340 grad(E)=66.466 E(BOND)=247.143 E(ANGL)=411.882 | | E(IMPR)=97.787 E(VDW )=24.420 E(CDIH)=39.995 E(NOE )=11.113 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1625.178 E(kin)=835.571 temperature=1042.078 | | Etotal =789.606 grad(E)=66.263 E(BOND)=276.284 E(ANGL)=359.358 | | E(IMPR)=81.309 E(VDW )=24.637 E(CDIH)=35.136 E(NOE )=12.882 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1623.384 E(kin)=856.653 temperature=1068.371 | | Etotal =766.730 grad(E)=65.072 E(BOND)=265.373 E(ANGL)=345.495 | | E(IMPR)=74.429 E(VDW )=24.954 E(CDIH)=30.567 E(NOE )=25.913 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1615.209 E(kin)=806.903 temperature=1006.325 | | Etotal =808.306 grad(E)=64.447 E(BOND)=263.494 E(ANGL)=359.111 | | E(IMPR)=99.757 E(VDW )=24.117 E(CDIH)=38.215 E(NOE )=23.613 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1649.679 E(kin)=800.357 temperature=998.161 | | Etotal =849.322 grad(E)=69.773 E(BOND)=313.938 E(ANGL)=363.687 | | E(IMPR)=84.973 E(VDW )=26.270 E(CDIH)=41.488 E(NOE )=18.966 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1621.113 E(kin)=811.079 temperature=1011.533 | | Etotal =810.034 grad(E)=65.904 E(BOND)=249.471 E(ANGL)=399.342 | | E(IMPR)=77.510 E(VDW )=28.279 E(CDIH)=32.550 E(NOE )=22.881 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1594.018 E(kin)=793.335 temperature=989.403 | | Etotal =800.683 grad(E)=67.172 E(BOND)=282.347 E(ANGL)=363.725 | | E(IMPR)=74.127 E(VDW )=30.335 E(CDIH)=24.887 E(NOE )=25.262 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1646.393 E(kin)=765.820 temperature=955.089 | | Etotal =880.572 grad(E)=70.908 E(BOND)=293.804 E(ANGL)=429.439 | | E(IMPR)=82.705 E(VDW )=30.195 E(CDIH)=27.906 E(NOE )=16.522 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1647.489 E(kin)=789.153 temperature=984.188 | | Etotal =858.336 grad(E)=68.457 E(BOND)=293.624 E(ANGL)=374.939 | | E(IMPR)=99.601 E(VDW )=28.386 E(CDIH)=28.874 E(NOE )=32.912 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1654.996 E(kin)=855.859 temperature=1067.380 | | Etotal =799.136 grad(E)=64.612 E(BOND)=249.219 E(ANGL)=376.672 | | E(IMPR)=86.567 E(VDW )=25.712 E(CDIH)=30.398 E(NOE )=30.568 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1640.616 E(kin)=805.381 temperature=1004.427 | | Etotal =835.235 grad(E)=67.890 E(BOND)=290.101 E(ANGL)=371.100 | | E(IMPR)=96.834 E(VDW )=24.837 E(CDIH)=34.672 E(NOE )=17.690 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1653.422 E(kin)=825.819 temperature=1029.916 | | Etotal =827.603 grad(E)=65.591 E(BOND)=261.550 E(ANGL)=410.635 | | E(IMPR)=73.086 E(VDW )=25.223 E(CDIH)=33.857 E(NOE )=23.252 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1644.173 E(kin)=855.454 temperature=1066.874 | | Etotal =788.719 grad(E)=61.662 E(BOND)=231.795 E(ANGL)=384.117 | | E(IMPR)=85.794 E(VDW )=26.549 E(CDIH)=34.339 E(NOE )=26.126 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1635.767 E(kin)=821.568 temperature=1024.614 | | Etotal =814.199 grad(E)=64.477 E(BOND)=257.448 E(ANGL)=390.009 | | E(IMPR)=89.651 E(VDW )=25.817 E(CDIH)=32.674 E(NOE )=18.600 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1618.531 E(kin)=798.913 temperature=996.360 | | Etotal =819.619 grad(E)=65.395 E(BOND)=306.717 E(ANGL)=365.369 | | E(IMPR)=73.403 E(VDW )=23.892 E(CDIH)=25.953 E(NOE )=24.285 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1643.516 E(kin)=825.535 temperature=1029.561 | | Etotal =817.981 grad(E)=66.807 E(BOND)=276.937 E(ANGL)=401.061 | | E(IMPR)=71.091 E(VDW )=23.919 E(CDIH)=23.987 E(NOE )=20.985 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1598.450 E(kin)=831.807 temperature=1037.384 | | Etotal =766.643 grad(E)=66.280 E(BOND)=282.161 E(ANGL)=348.128 | | E(IMPR)=68.718 E(VDW )=21.247 E(CDIH)=34.539 E(NOE )=11.850 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1585.507 E(kin)=816.674 temperature=1018.510 | | Etotal =768.833 grad(E)=64.857 E(BOND)=250.643 E(ANGL)=363.902 | | E(IMPR)=89.969 E(VDW )=18.023 E(CDIH)=30.483 E(NOE )=15.812 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1587.230 E(kin)=803.767 temperature=1002.414 | | Etotal =783.463 grad(E)=65.721 E(BOND)=287.344 E(ANGL)=344.218 | | E(IMPR)=84.253 E(VDW )=17.249 E(CDIH)=36.425 E(NOE )=13.973 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1599.473 E(kin)=812.175 temperature=1012.900 | | Etotal =787.297 grad(E)=67.059 E(BOND)=281.185 E(ANGL)=360.501 | | E(IMPR)=63.919 E(VDW )=17.877 E(CDIH)=41.494 E(NOE )=22.320 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1603.659 E(kin)=802.107 temperature=1000.344 | | Etotal =801.552 grad(E)=66.417 E(BOND)=266.520 E(ANGL)=400.696 | | E(IMPR)=70.562 E(VDW )=18.079 E(CDIH)=33.842 E(NOE )=11.853 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1612.527 E(kin)=802.377 temperature=1000.681 | | Etotal =810.149 grad(E)=67.462 E(BOND)=271.195 E(ANGL)=392.186 | | E(IMPR)=78.210 E(VDW )=20.241 E(CDIH)=39.518 E(NOE )=8.798 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1639.143 E(kin)=835.112 temperature=1041.505 | | Etotal =804.032 grad(E)=68.084 E(BOND)=294.281 E(ANGL)=348.042 | | E(IMPR)=79.616 E(VDW )=21.961 E(CDIH)=50.681 E(NOE )=9.450 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1619.772 E(kin)=775.090 temperature=966.650 | | Etotal =844.682 grad(E)=68.152 E(BOND)=245.414 E(ANGL)=451.760 | | E(IMPR)=69.597 E(VDW )=24.860 E(CDIH)=40.245 E(NOE )=12.806 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1642.741 E(kin)=804.070 temperature=1002.792 | | Etotal =838.670 grad(E)=66.315 E(BOND)=286.578 E(ANGL)=406.821 | | E(IMPR)=70.517 E(VDW )=25.220 E(CDIH)=38.270 E(NOE )=11.264 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1631.890 E(kin)=861.146 temperature=1073.973 | | Etotal =770.744 grad(E)=66.439 E(BOND)=278.554 E(ANGL)=338.250 | | E(IMPR)=89.595 E(VDW )=22.273 E(CDIH)=30.733 E(NOE )=11.339 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1620.346 E(kin)=750.367 temperature=935.816 | | Etotal =869.979 grad(E)=67.504 E(BOND)=295.713 E(ANGL)=427.213 | | E(IMPR)=68.734 E(VDW )=21.521 E(CDIH)=42.008 E(NOE )=14.791 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1628.171 E(kin)=799.047 temperature=996.528 | | Etotal =829.123 grad(E)=68.974 E(BOND)=268.564 E(ANGL)=409.554 | | E(IMPR)=75.573 E(VDW )=21.471 E(CDIH)=44.955 E(NOE )=9.006 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1633.946 E(kin)=819.913 temperature=1022.550 | | Etotal =814.033 grad(E)=64.840 E(BOND)=275.062 E(ANGL)=387.061 | | E(IMPR)=65.507 E(VDW )=20.725 E(CDIH)=50.447 E(NOE )=15.230 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1629.801 E(kin)=787.019 temperature=981.527 | | Etotal =842.782 grad(E)=67.446 E(BOND)=259.944 E(ANGL)=420.565 | | E(IMPR)=83.311 E(VDW )=21.298 E(CDIH)=44.081 E(NOE )=13.582 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1632.662 E(kin)=791.459 temperature=987.063 | | Etotal =841.203 grad(E)=68.311 E(BOND)=270.422 E(ANGL)=411.416 | | E(IMPR)=80.203 E(VDW )=19.614 E(CDIH)=42.679 E(NOE )=16.869 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1621.868 E(kin)=787.028 temperature=981.538 | | Etotal =834.839 grad(E)=66.285 E(BOND)=275.527 E(ANGL)=392.113 | | E(IMPR)=82.942 E(VDW )=18.022 E(CDIH)=46.694 E(NOE )=19.541 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1612.560 E(kin)=815.397 temperature=1016.919 | | Etotal =797.162 grad(E)=65.932 E(BOND)=268.645 E(ANGL)=384.280 | | E(IMPR)=67.629 E(VDW )=17.692 E(CDIH)=40.364 E(NOE )=18.553 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1604.931 E(kin)=806.115 temperature=1005.342 | | Etotal =798.816 grad(E)=65.528 E(BOND)=274.714 E(ANGL)=375.608 | | E(IMPR)=68.232 E(VDW )=19.543 E(CDIH)=41.350 E(NOE )=19.369 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1627.707 E(kin)=794.932 temperature=991.395 | | Etotal =832.775 grad(E)=67.730 E(BOND)=299.404 E(ANGL)=368.597 | | E(IMPR)=84.843 E(VDW )=19.212 E(CDIH)=46.015 E(NOE )=14.704 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1626.629 E(kin)=765.197 temperature=954.312 | | Etotal =861.431 grad(E)=70.030 E(BOND)=329.067 E(ANGL)=390.521 | | E(IMPR)=60.820 E(VDW )=20.877 E(CDIH)=36.851 E(NOE )=23.296 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1627.746 E(kin)=817.453 temperature=1019.482 | | Etotal =810.293 grad(E)=68.384 E(BOND)=292.981 E(ANGL)=351.578 | | E(IMPR)=103.223 E(VDW )=22.153 E(CDIH)=30.901 E(NOE )=9.456 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1617.117 E(kin)=815.221 temperature=1016.699 | | Etotal =801.896 grad(E)=65.527 E(BOND)=270.650 E(ANGL)=341.086 | | E(IMPR)=119.082 E(VDW )=23.514 E(CDIH)=30.431 E(NOE )=17.131 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1610.340 E(kin)=771.817 temperature=962.567 | | Etotal =838.523 grad(E)=67.779 E(BOND)=276.097 E(ANGL)=396.403 | | E(IMPR)=95.580 E(VDW )=25.476 E(CDIH)=30.656 E(NOE )=14.310 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1627.618 E(kin)=801.933 temperature=1000.127 | | Etotal =825.685 grad(E)=68.020 E(BOND)=278.212 E(ANGL)=387.646 | | E(IMPR)=91.033 E(VDW )=28.029 E(CDIH)=28.952 E(NOE )=11.814 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1621.084 E(kin)=797.658 temperature=994.795 | | Etotal =823.427 grad(E)=67.669 E(BOND)=284.517 E(ANGL)=402.574 | | E(IMPR)=65.021 E(VDW )=28.378 E(CDIH)=29.469 E(NOE )=13.468 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1618.240 E(kin)=816.519 temperature=1018.318 | | Etotal =801.721 grad(E)=64.673 E(BOND)=250.458 E(ANGL)=382.522 | | E(IMPR)=82.881 E(VDW )=25.655 E(CDIH)=36.931 E(NOE )=23.273 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1622.834 E(kin)=782.778 temperature=976.238 | | Etotal =840.056 grad(E)=68.575 E(BOND)=280.665 E(ANGL)=403.116 | | E(IMPR)=70.740 E(VDW )=21.810 E(CDIH)=40.887 E(NOE )=22.838 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1610.646 E(kin)=806.807 temperature=1006.205 | | Etotal =803.839 grad(E)=67.497 E(BOND)=276.084 E(ANGL)=381.151 | | E(IMPR)=69.505 E(VDW )=21.438 E(CDIH)=34.958 E(NOE )=20.703 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1625.655 E(kin)=811.982 temperature=1012.659 | | Etotal =813.673 grad(E)=69.178 E(BOND)=283.260 E(ANGL)=392.283 | | E(IMPR)=67.741 E(VDW )=22.412 E(CDIH)=38.154 E(NOE )=9.823 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1620.054 E(kin)=796.720 temperature=993.625 | | Etotal =823.334 grad(E)=71.081 E(BOND)=295.108 E(ANGL)=384.979 | | E(IMPR)=81.168 E(VDW )=24.260 E(CDIH)=31.939 E(NOE )=5.881 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1615.469 E(kin)=833.073 temperature=1038.963 | | Etotal =782.396 grad(E)=66.249 E(BOND)=251.297 E(ANGL)=383.330 | | E(IMPR)=77.999 E(VDW )=23.884 E(CDIH)=31.101 E(NOE )=14.786 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1598.038 E(kin)=814.357 temperature=1015.621 | | Etotal =783.681 grad(E)=67.731 E(BOND)=268.022 E(ANGL)=356.383 | | E(IMPR)=84.404 E(VDW )=22.755 E(CDIH)=30.258 E(NOE )=21.860 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1600.282 E(kin)=788.997 temperature=983.993 | | Etotal =811.285 grad(E)=67.355 E(BOND)=267.008 E(ANGL)=401.502 | | E(IMPR)=85.466 E(VDW )=18.464 E(CDIH)=24.254 E(NOE )=14.592 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1610.332 E(kin)=818.923 temperature=1021.316 | | Etotal =791.409 grad(E)=65.722 E(BOND)=264.451 E(ANGL)=405.018 | | E(IMPR)=56.310 E(VDW )=17.025 E(CDIH)=24.488 E(NOE )=24.117 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1598.855 E(kin)=823.986 temperature=1027.630 | | Etotal =774.869 grad(E)=62.183 E(BOND)=257.589 E(ANGL)=366.325 | | E(IMPR)=91.854 E(VDW )=15.577 E(CDIH)=33.698 E(NOE )=9.825 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1603.023 E(kin)=818.475 temperature=1020.757 | | Etotal =784.547 grad(E)=65.431 E(BOND)=266.907 E(ANGL)=347.102 | | E(IMPR)=95.287 E(VDW )=15.385 E(CDIH)=42.923 E(NOE )=16.943 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1607.666 E(kin)=751.332 temperature=937.020 | | Etotal =856.333 grad(E)=69.932 E(BOND)=272.706 E(ANGL)=421.248 | | E(IMPR)=95.512 E(VDW )=16.348 E(CDIH)=36.053 E(NOE )=14.467 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1617.508 E(kin)=808.360 temperature=1008.142 | | Etotal =809.148 grad(E)=67.013 E(BOND)=288.735 E(ANGL)=375.837 | | E(IMPR)=80.851 E(VDW )=17.464 E(CDIH)=32.933 E(NOE )=13.328 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1605.778 E(kin)=776.083 temperature=967.888 | | Etotal =829.695 grad(E)=68.685 E(BOND)=265.062 E(ANGL)=390.825 | | E(IMPR)=99.520 E(VDW )=17.433 E(CDIH)=30.994 E(NOE )=25.861 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1623.766 E(kin)=846.089 temperature=1055.196 | | Etotal =777.676 grad(E)=64.830 E(BOND)=255.875 E(ANGL)=364.644 | | E(IMPR)=87.150 E(VDW )=18.088 E(CDIH)=29.933 E(NOE )=21.986 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1634.274 E(kin)=802.576 temperature=1000.928 | | Etotal =831.698 grad(E)=65.559 E(BOND)=283.060 E(ANGL)=370.002 | | E(IMPR)=113.330 E(VDW )=17.005 E(CDIH)=28.773 E(NOE )=19.527 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1617.395 E(kin)=802.021 temperature=1000.236 | | Etotal =815.374 grad(E)=66.735 E(BOND)=281.849 E(ANGL)=385.440 | | E(IMPR)=80.919 E(VDW )=16.002 E(CDIH)=34.667 E(NOE )=16.496 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1603.585 E(kin)=791.002 temperature=986.494 | | Etotal =812.582 grad(E)=67.145 E(BOND)=288.679 E(ANGL)=382.131 | | E(IMPR)=74.552 E(VDW )=17.841 E(CDIH)=41.912 E(NOE )=7.467 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1616.741 E(kin)=742.088 temperature=925.491 | | Etotal =874.653 grad(E)=69.023 E(BOND)=295.515 E(ANGL)=420.021 | | E(IMPR)=83.761 E(VDW )=19.914 E(CDIH)=38.932 E(NOE )=16.510 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1605.675 E(kin)=796.774 temperature=993.693 | | Etotal =808.901 grad(E)=67.012 E(BOND)=276.160 E(ANGL)=369.355 | | E(IMPR)=83.471 E(VDW )=20.024 E(CDIH)=47.800 E(NOE )=12.091 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1601.786 E(kin)=805.520 temperature=1004.600 | | Etotal =796.266 grad(E)=68.739 E(BOND)=287.505 E(ANGL)=340.833 | | E(IMPR)=91.635 E(VDW )=20.783 E(CDIH)=40.271 E(NOE )=15.240 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1621.779 E(kin)=789.693 temperature=984.861 | | Etotal =832.086 grad(E)=69.625 E(BOND)=266.022 E(ANGL)=409.827 | | E(IMPR)=88.248 E(VDW )=20.148 E(CDIH)=36.077 E(NOE )=11.763 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1629.585 E(kin)=768.042 temperature=957.859 | | Etotal =861.544 grad(E)=69.994 E(BOND)=280.293 E(ANGL)=425.166 | | E(IMPR)=70.785 E(VDW )=21.716 E(CDIH)=49.874 E(NOE )=13.710 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1614.953 E(kin)=790.116 temperature=985.389 | | Etotal =824.837 grad(E)=70.355 E(BOND)=288.422 E(ANGL)=360.150 | | E(IMPR)=91.760 E(VDW )=22.648 E(CDIH)=35.349 E(NOE )=26.508 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1631.693 E(kin)=765.466 temperature=954.647 | | Etotal =866.226 grad(E)=70.012 E(BOND)=291.215 E(ANGL)=399.628 | | E(IMPR)=90.280 E(VDW )=22.477 E(CDIH)=39.198 E(NOE )=23.428 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1582.391 E(kin)=810.570 temperature=1010.898 | | Etotal =771.821 grad(E)=63.963 E(BOND)=265.755 E(ANGL)=347.002 | | E(IMPR)=85.589 E(VDW )=21.166 E(CDIH)=39.446 E(NOE )=12.862 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1616.544 E(kin)=792.762 temperature=988.689 | | Etotal =823.782 grad(E)=68.190 E(BOND)=277.297 E(ANGL)=389.534 | | E(IMPR)=83.289 E(VDW )=20.929 E(CDIH)=37.442 E(NOE )=15.291 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1601.794 E(kin)=790.142 temperature=985.422 | | Etotal =811.652 grad(E)=64.898 E(BOND)=266.659 E(ANGL)=384.962 | | E(IMPR)=83.270 E(VDW )=19.044 E(CDIH)=44.510 E(NOE )=13.207 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1618.296 E(kin)=813.053 temperature=1013.995 | | Etotal =805.243 grad(E)=68.141 E(BOND)=288.670 E(ANGL)=373.769 | | E(IMPR)=61.100 E(VDW )=18.929 E(CDIH)=42.131 E(NOE )=20.643 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1611.133 E(kin)=783.539 temperature=977.187 | | Etotal =827.594 grad(E)=66.435 E(BOND)=268.022 E(ANGL)=398.673 | | E(IMPR)=88.781 E(VDW )=17.492 E(CDIH)=40.923 E(NOE )=13.703 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1620.853 E(kin)=844.820 temperature=1053.613 | | Etotal =776.033 grad(E)=64.411 E(BOND)=248.972 E(ANGL)=361.068 | | E(IMPR)=104.711 E(VDW )=16.252 E(CDIH)=31.754 E(NOE )=13.276 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1619.265 E(kin)=810.344 temperature=1010.616 | | Etotal =808.921 grad(E)=63.989 E(BOND)=268.854 E(ANGL)=359.900 | | E(IMPR)=116.053 E(VDW )=15.438 E(CDIH)=30.860 E(NOE )=17.817 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1614.708 E(kin)=786.445 temperature=980.810 | | Etotal =828.264 grad(E)=71.071 E(BOND)=285.303 E(ANGL)=396.433 | | E(IMPR)=84.983 E(VDW )=16.432 E(CDIH)=28.749 E(NOE )=16.364 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1627.311 E(kin)=799.114 temperature=996.611 | | Etotal =828.196 grad(E)=68.271 E(BOND)=274.273 E(ANGL)=386.863 | | E(IMPR)=102.709 E(VDW )=16.274 E(CDIH)=31.290 E(NOE )=16.789 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1599.671 E(kin)=791.892 temperature=987.604 | | Etotal =807.779 grad(E)=64.486 E(BOND)=246.291 E(ANGL)=398.602 | | E(IMPR)=81.510 E(VDW )=16.887 E(CDIH)=37.146 E(NOE )=27.343 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1599.572 E(kin)=749.153 temperature=934.303 | | Etotal =850.419 grad(E)=66.952 E(BOND)=289.219 E(ANGL)=396.377 | | E(IMPR)=98.810 E(VDW )=15.704 E(CDIH)=27.008 E(NOE )=23.300 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1610.221 E(kin)=793.990 temperature=990.221 | | Etotal =816.230 grad(E)=68.303 E(BOND)=281.719 E(ANGL)=374.698 | | E(IMPR)=93.615 E(VDW )=15.210 E(CDIH)=31.389 E(NOE )=19.599 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1612.240 E(kin)=756.104 temperature=942.971 | | Etotal =856.136 grad(E)=68.959 E(BOND)=289.004 E(ANGL)=399.023 | | E(IMPR)=97.478 E(VDW )=15.163 E(CDIH)=31.378 E(NOE )=24.090 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1624.303 E(kin)=780.343 temperature=973.200 | | Etotal =843.960 grad(E)=68.976 E(BOND)=277.797 E(ANGL)=407.272 | | E(IMPR)=92.703 E(VDW )=15.383 E(CDIH)=32.805 E(NOE )=18.000 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1613.923 E(kin)=846.328 temperature=1055.494 | | Etotal =767.595 grad(E)=64.663 E(BOND)=231.690 E(ANGL)=383.851 | | E(IMPR)=92.284 E(VDW )=15.418 E(CDIH)=31.032 E(NOE )=13.320 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1615.039 E(kin)=798.166 temperature=995.429 | | Etotal =816.872 grad(E)=67.476 E(BOND)=269.994 E(ANGL)=395.927 | | E(IMPR)=75.836 E(VDW )=15.598 E(CDIH)=36.004 E(NOE )=23.514 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1586.310 E(kin)=790.090 temperature=985.356 | | Etotal =796.221 grad(E)=65.986 E(BOND)=268.007 E(ANGL)=374.241 | | E(IMPR)=87.546 E(VDW )=14.015 E(CDIH)=35.948 E(NOE )=16.463 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1589.721 E(kin)=841.940 temperature=1050.021 | | Etotal =747.780 grad(E)=65.000 E(BOND)=241.206 E(ANGL)=364.848 | | E(IMPR)=89.342 E(VDW )=15.126 E(CDIH)=25.896 E(NOE )=11.363 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1610.962 E(kin)=802.854 temperature=1001.275 | | Etotal =808.108 grad(E)=67.238 E(BOND)=323.211 E(ANGL)=352.692 | | E(IMPR)=75.397 E(VDW )=15.006 E(CDIH)=27.310 E(NOE )=14.492 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1604.237 E(kin)=811.760 temperature=1012.382 | | Etotal =792.477 grad(E)=65.844 E(BOND)=261.458 E(ANGL)=380.178 | | E(IMPR)=78.890 E(VDW )=14.341 E(CDIH)=32.637 E(NOE )=24.973 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1597.548 E(kin)=780.426 temperature=973.304 | | Etotal =817.122 grad(E)=67.524 E(BOND)=279.535 E(ANGL)=361.145 | | E(IMPR)=102.275 E(VDW )=14.578 E(CDIH)=36.972 E(NOE )=22.616 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1611.370 E(kin)=829.995 temperature=1035.124 | | Etotal =781.375 grad(E)=64.045 E(BOND)=278.776 E(ANGL)=348.991 | | E(IMPR)=74.423 E(VDW )=16.211 E(CDIH)=41.227 E(NOE )=21.747 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1615.777 E(kin)=836.067 temperature=1042.697 | | Etotal =779.710 grad(E)=66.975 E(BOND)=284.516 E(ANGL)=352.068 | | E(IMPR)=59.785 E(VDW )=16.377 E(CDIH)=41.863 E(NOE )=25.101 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1591.458 E(kin)=787.399 temperature=982.000 | | Etotal =804.059 grad(E)=67.803 E(BOND)=282.873 E(ANGL)=373.168 | | E(IMPR)=80.192 E(VDW )=15.562 E(CDIH)=34.809 E(NOE )=17.455 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1604.302 E(kin)=812.230 temperature=1012.968 | | Etotal =792.072 grad(E)=64.425 E(BOND)=273.769 E(ANGL)=333.712 | | E(IMPR)=111.113 E(VDW )=15.362 E(CDIH)=27.003 E(NOE )=31.112 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1605.742 E(kin)=778.552 temperature=970.966 | | Etotal =827.191 grad(E)=68.448 E(BOND)=273.137 E(ANGL)=383.212 | | E(IMPR)=102.495 E(VDW )=14.509 E(CDIH)=29.547 E(NOE )=24.290 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1618.232 E(kin)=809.678 temperature=1009.786 | | Etotal =808.554 grad(E)=65.655 E(BOND)=245.973 E(ANGL)=403.836 | | E(IMPR)=90.296 E(VDW )=13.674 E(CDIH)=28.606 E(NOE )=26.168 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1607.780 E(kin)=836.656 temperature=1043.432 | | Etotal =771.123 grad(E)=65.382 E(BOND)=254.241 E(ANGL)=387.654 | | E(IMPR)=59.023 E(VDW )=12.897 E(CDIH)=30.978 E(NOE )=26.331 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1600.287 E(kin)=773.469 temperature=964.628 | | Etotal =826.817 grad(E)=71.310 E(BOND)=315.410 E(ANGL)=367.818 | | E(IMPR)=85.468 E(VDW )=11.963 E(CDIH)=31.278 E(NOE )=14.880 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2996.761 E(kin)=790.688 temperature=986.102 | | Etotal =2206.074 grad(E)=164.219 E(BOND)=257.382 E(ANGL)=984.705 | | E(IMPR)=899.939 E(VDW )=12.403 E(CDIH)=31.943 E(NOE )=19.702 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1846.612 E(kin)=834.093 temperature=1040.234 | | Etotal =1012.519 grad(E)=111.133 E(BOND)=287.517 E(ANGL)=416.966 | | E(IMPR)=237.777 E(VDW )=12.059 E(CDIH)=37.498 E(NOE )=20.701 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1751.609 E(kin)=794.508 temperature=990.867 | | Etotal =957.101 grad(E)=107.521 E(BOND)=253.394 E(ANGL)=436.181 | | E(IMPR)=182.181 E(VDW )=12.468 E(CDIH)=45.766 E(NOE )=27.111 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1733.610 E(kin)=802.170 temperature=1000.423 | | Etotal =931.440 grad(E)=102.567 E(BOND)=265.311 E(ANGL)=429.571 | | E(IMPR)=167.827 E(VDW )=13.101 E(CDIH)=31.869 E(NOE )=23.761 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1711.748 E(kin)=836.128 temperature=1042.772 | | Etotal =875.620 grad(E)=95.648 E(BOND)=271.360 E(ANGL)=413.645 | | E(IMPR)=119.935 E(VDW )=14.461 E(CDIH)=26.523 E(NOE )=29.696 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1735.136 E(kin)=823.515 temperature=1027.043 | | Etotal =911.621 grad(E)=103.431 E(BOND)=268.815 E(ANGL)=393.636 | | E(IMPR)=177.725 E(VDW )=14.893 E(CDIH)=28.788 E(NOE )=27.763 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1727.733 E(kin)=833.412 temperature=1039.385 | | Etotal =894.321 grad(E)=97.406 E(BOND)=290.303 E(ANGL)=419.935 | | E(IMPR)=121.396 E(VDW )=14.453 E(CDIH)=26.059 E(NOE )=22.175 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1717.613 E(kin)=886.413 temperature=1105.485 | | Etotal =831.200 grad(E)=95.886 E(BOND)=266.437 E(ANGL)=391.094 | | E(IMPR)=106.086 E(VDW )=14.206 E(CDIH)=29.925 E(NOE )=23.451 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1691.024 E(kin)=833.686 temperature=1039.728 | | Etotal =857.338 grad(E)=94.862 E(BOND)=309.007 E(ANGL)=373.271 | | E(IMPR)=113.906 E(VDW )=13.690 E(CDIH)=35.138 E(NOE )=12.326 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1738.890 E(kin)=757.308 temperature=944.473 | | Etotal =981.582 grad(E)=105.112 E(BOND)=318.733 E(ANGL)=460.605 | | E(IMPR)=136.987 E(VDW )=13.036 E(CDIH)=38.486 E(NOE )=13.735 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1753.013 E(kin)=763.802 temperature=952.571 | | Etotal =989.212 grad(E)=105.561 E(BOND)=311.555 E(ANGL)=470.152 | | E(IMPR)=139.437 E(VDW )=13.882 E(CDIH)=40.556 E(NOE )=13.630 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1742.593 E(kin)=809.531 temperature=1009.602 | | Etotal =933.062 grad(E)=108.288 E(BOND)=294.684 E(ANGL)=412.972 | | E(IMPR)=162.582 E(VDW )=15.595 E(CDIH)=33.146 E(NOE )=14.083 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1708.352 E(kin)=813.846 temperature=1014.984 | | Etotal =894.506 grad(E)=102.321 E(BOND)=262.555 E(ANGL)=445.089 | | E(IMPR)=124.682 E(VDW )=17.056 E(CDIH)=30.865 E(NOE )=14.258 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1708.409 E(kin)=812.806 temperature=1013.687 | | Etotal =895.604 grad(E)=101.355 E(BOND)=265.536 E(ANGL)=430.322 | | E(IMPR)=132.814 E(VDW )=17.861 E(CDIH)=32.976 E(NOE )=16.095 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1739.548 E(kin)=767.689 temperature=957.419 | | Etotal =971.859 grad(E)=104.451 E(BOND)=279.826 E(ANGL)=488.117 | | E(IMPR)=136.526 E(VDW )=17.395 E(CDIH)=32.294 E(NOE )=17.701 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1725.004 E(kin)=781.526 temperature=974.676 | | Etotal =943.478 grad(E)=101.643 E(BOND)=306.728 E(ANGL)=408.811 | | E(IMPR)=154.914 E(VDW )=16.783 E(CDIH)=24.885 E(NOE )=31.357 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1696.720 E(kin)=845.945 temperature=1055.016 | | Etotal =850.775 grad(E)=96.694 E(BOND)=275.029 E(ANGL)=395.864 | | E(IMPR)=114.296 E(VDW )=17.073 E(CDIH)=27.567 E(NOE )=20.947 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1717.468 E(kin)=811.613 temperature=1012.199 | | Etotal =905.855 grad(E)=97.351 E(BOND)=274.128 E(ANGL)=425.331 | | E(IMPR)=121.510 E(VDW )=16.732 E(CDIH)=31.639 E(NOE )=36.516 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1704.098 E(kin)=794.099 temperature=990.356 | | Etotal =909.999 grad(E)=100.440 E(BOND)=304.675 E(ANGL)=410.768 | | E(IMPR)=129.065 E(VDW )=16.800 E(CDIH)=31.827 E(NOE )=16.864 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1707.212 E(kin)=751.211 temperature=936.869 | | Etotal =956.000 grad(E)=100.650 E(BOND)=324.925 E(ANGL)=431.004 | | E(IMPR)=127.978 E(VDW )=17.780 E(CDIH)=37.596 E(NOE )=16.718 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1735.146 E(kin)=831.988 temperature=1037.610 | | Etotal =903.158 grad(E)=101.916 E(BOND)=287.727 E(ANGL)=402.203 | | E(IMPR)=119.232 E(VDW )=19.741 E(CDIH)=34.939 E(NOE )=39.316 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1727.300 E(kin)=791.582 temperature=987.217 | | Etotal =935.718 grad(E)=98.399 E(BOND)=340.573 E(ANGL)=402.545 | | E(IMPR)=125.884 E(VDW )=20.529 E(CDIH)=27.175 E(NOE )=19.012 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1725.322 E(kin)=811.821 temperature=1012.458 | | Etotal =913.501 grad(E)=97.799 E(BOND)=250.713 E(ANGL)=479.837 | | E(IMPR)=109.931 E(VDW )=18.163 E(CDIH)=32.234 E(NOE )=22.623 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1710.302 E(kin)=820.500 temperature=1023.283 | | Etotal =889.802 grad(E)=100.267 E(BOND)=341.476 E(ANGL)=393.530 | | E(IMPR)=94.325 E(VDW )=16.971 E(CDIH)=31.174 E(NOE )=12.325 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1718.502 E(kin)=822.360 temperature=1025.602 | | Etotal =896.142 grad(E)=104.050 E(BOND)=289.105 E(ANGL)=420.818 | | E(IMPR)=113.887 E(VDW )=16.833 E(CDIH)=31.569 E(NOE )=23.930 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1765.354 E(kin)=758.822 temperature=946.361 | | Etotal =1006.532 grad(E)=108.406 E(BOND)=325.099 E(ANGL)=471.726 | | E(IMPR)=134.426 E(VDW )=17.161 E(CDIH)=32.026 E(NOE )=26.095 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1719.636 E(kin)=821.128 temperature=1024.066 | | Etotal =898.508 grad(E)=98.544 E(BOND)=301.303 E(ANGL)=445.932 | | E(IMPR)=88.971 E(VDW )=15.998 E(CDIH)=28.864 E(NOE )=17.440 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1718.971 E(kin)=815.051 temperature=1016.486 | | Etotal =903.920 grad(E)=102.395 E(BOND)=275.967 E(ANGL)=436.014 | | E(IMPR)=120.775 E(VDW )=16.703 E(CDIH)=36.095 E(NOE )=18.367 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1741.900 E(kin)=772.323 temperature=963.199 | | Etotal =969.577 grad(E)=104.165 E(BOND)=291.044 E(ANGL)=480.685 | | E(IMPR)=128.883 E(VDW )=16.477 E(CDIH)=37.543 E(NOE )=14.944 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1715.931 E(kin)=818.120 temperature=1020.314 | | Etotal =897.811 grad(E)=100.439 E(BOND)=276.764 E(ANGL)=436.707 | | E(IMPR)=111.153 E(VDW )=16.785 E(CDIH)=32.142 E(NOE )=24.260 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1735.000 E(kin)=792.228 temperature=988.022 | | Etotal =942.772 grad(E)=103.379 E(BOND)=284.437 E(ANGL)=474.537 | | E(IMPR)=117.473 E(VDW )=16.895 E(CDIH)=28.281 E(NOE )=21.149 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1700.721 E(kin)=789.378 temperature=984.469 | | Etotal =911.343 grad(E)=99.196 E(BOND)=327.075 E(ANGL)=412.259 | | E(IMPR)=110.248 E(VDW )=15.632 E(CDIH)=31.405 E(NOE )=14.724 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1699.947 E(kin)=843.643 temperature=1052.145 | | Etotal =856.304 grad(E)=96.323 E(BOND)=259.530 E(ANGL)=410.461 | | E(IMPR)=120.504 E(VDW )=15.121 E(CDIH)=27.516 E(NOE )=23.171 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1714.109 E(kin)=821.604 temperature=1024.660 | | Etotal =892.505 grad(E)=101.160 E(BOND)=283.856 E(ANGL)=424.999 | | E(IMPR)=119.579 E(VDW )=14.321 E(CDIH)=27.942 E(NOE )=21.807 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1706.939 E(kin)=746.510 temperature=931.007 | | Etotal =960.428 grad(E)=102.008 E(BOND)=317.635 E(ANGL)=457.908 | | E(IMPR)=123.574 E(VDW )=14.215 E(CDIH)=30.159 E(NOE )=16.937 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1714.817 E(kin)=816.952 temperature=1018.857 | | Etotal =897.865 grad(E)=97.690 E(BOND)=308.483 E(ANGL)=408.730 | | E(IMPR)=107.601 E(VDW )=14.164 E(CDIH)=33.594 E(NOE )=25.294 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1704.082 E(kin)=821.091 temperature=1024.019 | | Etotal =882.992 grad(E)=101.895 E(BOND)=252.181 E(ANGL)=448.740 | | E(IMPR)=121.594 E(VDW )=15.205 E(CDIH)=30.655 E(NOE )=14.617 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1698.146 E(kin)=802.592 temperature=1000.948 | | Etotal =895.554 grad(E)=98.423 E(BOND)=280.984 E(ANGL)=438.546 | | E(IMPR)=122.145 E(VDW )=16.072 E(CDIH)=22.092 E(NOE )=15.713 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1711.439 E(kin)=797.060 temperature=994.049 | | Etotal =914.379 grad(E)=100.989 E(BOND)=308.646 E(ANGL)=449.251 | | E(IMPR)=89.636 E(VDW )=17.577 E(CDIH)=24.589 E(NOE )=24.680 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1743.511 E(kin)=782.253 temperature=975.583 | | Etotal =961.258 grad(E)=103.104 E(BOND)=293.189 E(ANGL)=456.208 | | E(IMPR)=139.326 E(VDW )=17.695 E(CDIH)=29.006 E(NOE )=25.835 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1721.060 E(kin)=751.826 temperature=937.636 | | Etotal =969.234 grad(E)=102.600 E(BOND)=329.397 E(ANGL)=464.341 | | E(IMPR)=103.260 E(VDW )=17.500 E(CDIH)=25.323 E(NOE )=29.412 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1737.118 E(kin)=768.244 temperature=958.111 | | Etotal =968.874 grad(E)=105.734 E(BOND)=323.124 E(ANGL)=450.337 | | E(IMPR)=139.856 E(VDW )=17.408 E(CDIH)=18.941 E(NOE )=19.208 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1730.391 E(kin)=843.722 temperature=1052.244 | | Etotal =886.668 grad(E)=97.429 E(BOND)=311.871 E(ANGL)=390.344 | | E(IMPR)=124.488 E(VDW )=17.447 E(CDIH)=21.734 E(NOE )=20.785 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1708.038 E(kin)=785.797 temperature=980.002 | | Etotal =922.241 grad(E)=101.672 E(BOND)=314.741 E(ANGL)=423.390 | | E(IMPR)=120.425 E(VDW )=18.137 E(CDIH)=29.072 E(NOE )=16.476 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1731.060 E(kin)=801.044 temperature=999.018 | | Etotal =930.016 grad(E)=103.019 E(BOND)=310.160 E(ANGL)=440.035 | | E(IMPR)=112.300 E(VDW )=16.918 E(CDIH)=30.252 E(NOE )=20.351 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1739.975 E(kin)=817.101 temperature=1019.043 | | Etotal =922.874 grad(E)=102.328 E(BOND)=302.120 E(ANGL)=423.553 | | E(IMPR)=123.280 E(VDW )=15.978 E(CDIH)=38.300 E(NOE )=19.642 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1744.796 E(kin)=821.131 temperature=1024.069 | | Etotal =923.665 grad(E)=105.505 E(BOND)=282.900 E(ANGL)=456.409 | | E(IMPR)=114.967 E(VDW )=15.273 E(CDIH)=31.766 E(NOE )=22.349 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1708.896 E(kin)=814.383 temperature=1015.654 | | Etotal =894.513 grad(E)=97.454 E(BOND)=286.207 E(ANGL)=433.739 | | E(IMPR)=110.371 E(VDW )=14.845 E(CDIH)=32.213 E(NOE )=17.138 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1729.656 E(kin)=784.958 temperature=978.956 | | Etotal =944.699 grad(E)=100.854 E(BOND)=330.440 E(ANGL)=414.303 | | E(IMPR)=124.602 E(VDW )=16.081 E(CDIH)=41.653 E(NOE )=17.619 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1731.868 E(kin)=750.882 temperature=936.459 | | Etotal =980.986 grad(E)=105.496 E(BOND)=337.579 E(ANGL)=426.512 | | E(IMPR)=147.306 E(VDW )=17.230 E(CDIH)=32.836 E(NOE )=19.523 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1731.799 E(kin)=799.934 temperature=997.633 | | Etotal =931.866 grad(E)=103.399 E(BOND)=283.276 E(ANGL)=441.065 | | E(IMPR)=135.802 E(VDW )=18.296 E(CDIH)=35.983 E(NOE )=17.445 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1731.284 E(kin)=798.911 temperature=996.358 | | Etotal =932.373 grad(E)=104.353 E(BOND)=329.267 E(ANGL)=405.522 | | E(IMPR)=123.147 E(VDW )=18.446 E(CDIH)=32.813 E(NOE )=23.178 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1733.661 E(kin)=844.134 temperature=1052.757 | | Etotal =889.528 grad(E)=100.110 E(BOND)=305.938 E(ANGL)=411.177 | | E(IMPR)=101.026 E(VDW )=18.311 E(CDIH)=26.279 E(NOE )=26.797 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1727.071 E(kin)=814.619 temperature=1015.947 | | Etotal =912.453 grad(E)=100.883 E(BOND)=306.419 E(ANGL)=439.378 | | E(IMPR)=101.343 E(VDW )=19.638 E(CDIH)=31.992 E(NOE )=13.683 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1728.455 E(kin)=800.560 temperature=998.415 | | Etotal =927.895 grad(E)=96.144 E(BOND)=293.334 E(ANGL)=435.966 | | E(IMPR)=123.973 E(VDW )=20.511 E(CDIH)=45.920 E(NOE )=8.191 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1762.674 E(kin)=775.368 temperature=966.996 | | Etotal =987.306 grad(E)=107.024 E(BOND)=335.509 E(ANGL)=454.558 | | E(IMPR)=122.144 E(VDW )=21.398 E(CDIH)=39.064 E(NOE )=14.634 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1722.355 E(kin)=805.358 temperature=1004.397 | | Etotal =916.997 grad(E)=102.877 E(BOND)=295.757 E(ANGL)=424.221 | | E(IMPR)=124.291 E(VDW )=20.140 E(CDIH)=36.969 E(NOE )=15.620 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1720.850 E(kin)=808.050 temperature=1007.755 | | Etotal =912.800 grad(E)=99.281 E(BOND)=313.576 E(ANGL)=421.167 | | E(IMPR)=108.974 E(VDW )=20.107 E(CDIH)=33.283 E(NOE )=15.694 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1729.559 E(kin)=830.273 temperature=1035.470 | | Etotal =899.286 grad(E)=100.636 E(BOND)=272.959 E(ANGL)=391.769 | | E(IMPR)=147.772 E(VDW )=19.603 E(CDIH)=42.042 E(NOE )=25.140 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1726.712 E(kin)=842.527 temperature=1050.753 | | Etotal =884.186 grad(E)=95.230 E(BOND)=280.784 E(ANGL)=399.648 | | E(IMPR)=115.089 E(VDW )=18.916 E(CDIH)=45.093 E(NOE )=24.655 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1730.695 E(kin)=756.186 temperature=943.074 | | Etotal =974.509 grad(E)=101.187 E(BOND)=320.390 E(ANGL)=438.894 | | E(IMPR)=128.043 E(VDW )=16.830 E(CDIH)=37.362 E(NOE )=32.991 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1738.692 E(kin)=818.960 temperature=1021.362 | | Etotal =919.732 grad(E)=101.820 E(BOND)=314.886 E(ANGL)=418.277 | | E(IMPR)=116.455 E(VDW )=16.073 E(CDIH)=36.333 E(NOE )=17.708 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1713.418 E(kin)=816.282 temperature=1018.021 | | Etotal =897.136 grad(E)=100.840 E(BOND)=289.446 E(ANGL)=432.837 | | E(IMPR)=102.765 E(VDW )=16.536 E(CDIH)=38.250 E(NOE )=17.302 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1707.755 E(kin)=768.507 temperature=958.440 | | Etotal =939.248 grad(E)=101.038 E(BOND)=325.368 E(ANGL)=431.842 | | E(IMPR)=121.136 E(VDW )=15.679 E(CDIH)=39.369 E(NOE )=5.853 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1718.775 E(kin)=818.334 temperature=1020.581 | | Etotal =900.441 grad(E)=97.348 E(BOND)=316.480 E(ANGL)=387.792 | | E(IMPR)=120.396 E(VDW )=14.691 E(CDIH)=45.795 E(NOE )=15.288 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1721.115 E(kin)=771.725 temperature=962.452 | | Etotal =949.391 grad(E)=101.619 E(BOND)=364.322 E(ANGL)=392.677 | | E(IMPR)=125.129 E(VDW )=16.082 E(CDIH)=35.936 E(NOE )=15.245 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1729.956 E(kin)=816.550 temperature=1018.356 | | Etotal =913.406 grad(E)=100.005 E(BOND)=293.890 E(ANGL)=454.043 | | E(IMPR)=99.924 E(VDW )=15.460 E(CDIH)=28.171 E(NOE )=21.918 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1744.316 E(kin)=821.210 temperature=1024.168 | | Etotal =923.106 grad(E)=99.371 E(BOND)=276.680 E(ANGL)=442.202 | | E(IMPR)=138.964 E(VDW )=14.970 E(CDIH)=27.099 E(NOE )=23.189 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1721.015 E(kin)=847.097 temperature=1056.453 | | Etotal =873.917 grad(E)=96.427 E(BOND)=281.052 E(ANGL)=399.524 | | E(IMPR)=129.763 E(VDW )=15.160 E(CDIH)=31.727 E(NOE )=16.691 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1719.278 E(kin)=794.954 temperature=991.423 | | Etotal =924.324 grad(E)=100.558 E(BOND)=289.155 E(ANGL)=454.201 | | E(IMPR)=123.041 E(VDW )=16.529 E(CDIH)=31.746 E(NOE )=9.652 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1706.916 E(kin)=816.246 temperature=1017.977 | | Etotal =890.670 grad(E)=100.196 E(BOND)=291.428 E(ANGL)=411.297 | | E(IMPR)=138.822 E(VDW )=15.964 E(CDIH)=21.336 E(NOE )=11.822 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1702.613 E(kin)=763.606 temperature=952.327 | | Etotal =939.008 grad(E)=102.716 E(BOND)=310.495 E(ANGL)=446.078 | | E(IMPR)=124.247 E(VDW )=14.797 E(CDIH)=25.754 E(NOE )=17.636 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1723.490 E(kin)=792.569 temperature=988.448 | | Etotal =930.921 grad(E)=101.907 E(BOND)=328.985 E(ANGL)=429.525 | | E(IMPR)=117.178 E(VDW )=15.203 E(CDIH)=23.216 E(NOE )=16.814 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1674.253 E(kin)=825.797 temperature=1029.888 | | Etotal =848.456 grad(E)=97.255 E(BOND)=285.449 E(ANGL)=421.580 | | E(IMPR)=89.456 E(VDW )=16.090 E(CDIH)=24.629 E(NOE )=11.253 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1697.154 E(kin)=828.185 temperature=1032.866 | | Etotal =868.970 grad(E)=93.812 E(BOND)=277.245 E(ANGL)=431.774 | | E(IMPR)=91.244 E(VDW )=16.974 E(CDIH)=32.597 E(NOE )=19.135 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1702.438 E(kin)=805.539 temperature=1004.623 | | Etotal =896.900 grad(E)=96.365 E(BOND)=299.537 E(ANGL)=399.407 | | E(IMPR)=127.452 E(VDW )=19.593 E(CDIH)=35.116 E(NOE )=15.794 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1726.971 E(kin)=795.146 temperature=991.662 | | Etotal =931.825 grad(E)=101.670 E(BOND)=333.002 E(ANGL)=427.266 | | E(IMPR)=109.162 E(VDW )=20.148 E(CDIH)=37.408 E(NOE )=4.839 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1735.271 E(kin)=759.820 temperature=947.606 | | Etotal =975.450 grad(E)=99.421 E(BOND)=328.367 E(ANGL)=458.023 | | E(IMPR)=119.698 E(VDW )=19.311 E(CDIH)=39.739 E(NOE )=10.313 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1715.729 E(kin)=791.776 temperature=987.459 | | Etotal =923.953 grad(E)=100.017 E(BOND)=273.822 E(ANGL)=489.171 | | E(IMPR)=93.170 E(VDW )=18.199 E(CDIH)=34.257 E(NOE )=15.334 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1688.763 E(kin)=780.276 temperature=973.117 | | Etotal =908.487 grad(E)=97.112 E(BOND)=317.379 E(ANGL)=426.752 | | E(IMPR)=106.677 E(VDW )=17.828 E(CDIH)=25.375 E(NOE )=14.476 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1732.768 E(kin)=809.153 temperature=1009.131 | | Etotal =923.615 grad(E)=95.730 E(BOND)=295.899 E(ANGL)=454.478 | | E(IMPR)=113.584 E(VDW )=18.489 E(CDIH)=29.185 E(NOE )=11.979 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1724.743 E(kin)=815.417 temperature=1016.943 | | Etotal =909.326 grad(E)=96.530 E(BOND)=324.857 E(ANGL)=401.263 | | E(IMPR)=100.185 E(VDW )=18.859 E(CDIH)=26.527 E(NOE )=37.635 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1730.277 E(kin)=841.890 temperature=1049.958 | | Etotal =888.387 grad(E)=99.300 E(BOND)=307.003 E(ANGL)=397.528 | | E(IMPR)=115.983 E(VDW )=20.980 E(CDIH)=28.941 E(NOE )=17.952 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1745.042 E(kin)=799.139 temperature=996.643 | | Etotal =945.903 grad(E)=105.548 E(BOND)=294.441 E(ANGL)=442.125 | | E(IMPR)=134.947 E(VDW )=22.118 E(CDIH)=30.832 E(NOE )=21.439 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1759.633 E(kin)=748.164 temperature=933.068 | | Etotal =1011.469 grad(E)=103.756 E(BOND)=322.941 E(ANGL)=471.777 | | E(IMPR)=132.598 E(VDW )=21.158 E(CDIH)=41.483 E(NOE )=21.512 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1771.404 E(kin)=811.544 temperature=1012.112 | | Etotal =959.860 grad(E)=108.030 E(BOND)=318.044 E(ANGL)=434.412 | | E(IMPR)=133.060 E(VDW )=18.898 E(CDIH)=35.338 E(NOE )=20.109 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1732.123 E(kin)=805.810 temperature=1004.962 | | Etotal =926.313 grad(E)=102.874 E(BOND)=289.231 E(ANGL)=435.277 | | E(IMPR)=133.263 E(VDW )=16.965 E(CDIH)=34.841 E(NOE )=16.736 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1736.868 E(kin)=857.704 temperature=1069.681 | | Etotal =879.164 grad(E)=99.451 E(BOND)=300.475 E(ANGL)=394.371 | | E(IMPR)=119.592 E(VDW )=15.844 E(CDIH)=31.139 E(NOE )=17.742 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1724.749 E(kin)=758.068 temperature=945.421 | | Etotal =966.680 grad(E)=101.555 E(BOND)=303.722 E(ANGL)=472.007 | | E(IMPR)=116.059 E(VDW )=14.982 E(CDIH)=38.699 E(NOE )=21.212 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1705.766 E(kin)=834.929 temperature=1041.277 | | Etotal =870.838 grad(E)=97.861 E(BOND)=291.453 E(ANGL)=416.630 | | E(IMPR)=97.096 E(VDW )=14.420 E(CDIH)=33.953 E(NOE )=17.286 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1697.801 E(kin)=791.344 temperature=986.920 | | Etotal =906.457 grad(E)=101.806 E(BOND)=307.579 E(ANGL)=405.537 | | E(IMPR)=133.377 E(VDW )=14.082 E(CDIH)=28.649 E(NOE )=17.233 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1720.062 E(kin)=787.396 temperature=981.997 | | Etotal =932.665 grad(E)=101.575 E(BOND)=352.468 E(ANGL)=394.501 | | E(IMPR)=125.252 E(VDW )=14.135 E(CDIH)=30.467 E(NOE )=15.842 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1709.232 E(kin)=762.615 temperature=951.091 | | Etotal =946.618 grad(E)=100.742 E(BOND)=326.249 E(ANGL)=444.828 | | E(IMPR)=123.688 E(VDW )=14.441 E(CDIH)=25.892 E(NOE )=11.520 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1741.049 E(kin)=838.151 temperature=1045.296 | | Etotal =902.898 grad(E)=99.694 E(BOND)=307.993 E(ANGL)=405.486 | | E(IMPR)=114.116 E(VDW )=15.310 E(CDIH)=36.086 E(NOE )=23.908 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1734.001 E(kin)=827.682 temperature=1032.239 | | Etotal =906.319 grad(E)=100.724 E(BOND)=293.235 E(ANGL)=428.133 | | E(IMPR)=114.113 E(VDW )=15.813 E(CDIH)=30.034 E(NOE )=24.992 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1713.279 E(kin)=845.124 temperature=1053.992 | | Etotal =868.155 grad(E)=97.830 E(BOND)=298.910 E(ANGL)=411.267 | | E(IMPR)=91.801 E(VDW )=14.387 E(CDIH)=24.871 E(NOE )=26.918 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1706.131 E(kin)=840.848 temperature=1048.659 | | Etotal =865.282 grad(E)=96.906 E(BOND)=300.543 E(ANGL)=404.194 | | E(IMPR)=104.426 E(VDW )=14.459 E(CDIH)=23.537 E(NOE )=18.125 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1719.222 E(kin)=769.758 temperature=960.000 | | Etotal =949.464 grad(E)=101.366 E(BOND)=317.689 E(ANGL)=463.897 | | E(IMPR)=95.099 E(VDW )=14.429 E(CDIH)=24.509 E(NOE )=33.840 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1708.769 E(kin)=795.453 temperature=992.045 | | Etotal =913.316 grad(E)=97.687 E(BOND)=325.457 E(ANGL)=419.227 | | E(IMPR)=101.370 E(VDW )=15.866 E(CDIH)=32.311 E(NOE )=19.086 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1705.847 E(kin)=788.165 temperature=982.956 | | Etotal =917.682 grad(E)=96.439 E(BOND)=301.832 E(ANGL)=445.771 | | E(IMPR)=100.763 E(VDW )=15.964 E(CDIH)=33.169 E(NOE )=20.185 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1707.304 E(kin)=800.785 temperature=998.695 | | Etotal =906.519 grad(E)=98.286 E(BOND)=277.210 E(ANGL)=447.007 | | E(IMPR)=111.325 E(VDW )=15.897 E(CDIH)=30.091 E(NOE )=24.990 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1700.656 E(kin)=845.139 temperature=1054.011 | | Etotal =855.516 grad(E)=88.914 E(BOND)=284.466 E(ANGL)=382.994 | | E(IMPR)=118.493 E(VDW )=16.841 E(CDIH)=29.399 E(NOE )=23.324 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1724.731 E(kin)=842.206 temperature=1050.353 | | Etotal =882.525 grad(E)=93.937 E(BOND)=272.621 E(ANGL)=426.688 | | E(IMPR)=126.943 E(VDW )=16.903 E(CDIH)=30.756 E(NOE )=8.613 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1716.696 E(kin)=791.064 temperature=986.571 | | Etotal =925.633 grad(E)=95.151 E(BOND)=311.152 E(ANGL)=435.089 | | E(IMPR)=113.792 E(VDW )=18.971 E(CDIH)=31.059 E(NOE )=15.568 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1723.671 E(kin)=783.210 temperature=976.777 | | Etotal =940.461 grad(E)=96.435 E(BOND)=328.296 E(ANGL)=431.723 | | E(IMPR)=107.692 E(VDW )=20.194 E(CDIH)=32.668 E(NOE )=19.886 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1745.383 E(kin)=821.379 temperature=1024.378 | | Etotal =924.004 grad(E)=97.963 E(BOND)=303.722 E(ANGL)=462.042 | | E(IMPR)=87.256 E(VDW )=20.010 E(CDIH)=32.712 E(NOE )=18.262 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1725.987 E(kin)=838.989 temperature=1046.341 | | Etotal =886.998 grad(E)=95.677 E(BOND)=272.303 E(ANGL)=454.085 | | E(IMPR)=96.328 E(VDW )=19.126 E(CDIH)=31.580 E(NOE )=13.576 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1724.767 E(kin)=817.977 temperature=1020.135 | | Etotal =906.790 grad(E)=94.851 E(BOND)=313.257 E(ANGL)=407.747 | | E(IMPR)=110.473 E(VDW )=18.763 E(CDIH)=41.190 E(NOE )=15.360 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1732.241 E(kin)=773.112 temperature=964.182 | | Etotal =959.129 grad(E)=99.469 E(BOND)=358.765 E(ANGL)=415.458 | | E(IMPR)=105.352 E(VDW )=19.327 E(CDIH)=46.064 E(NOE )=14.163 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1712.787 E(kin)=811.072 temperature=1011.524 | | Etotal =901.715 grad(E)=94.319 E(BOND)=300.715 E(ANGL)=420.499 | | E(IMPR)=106.995 E(VDW )=19.048 E(CDIH)=39.468 E(NOE )=14.990 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1709.670 E(kin)=799.297 temperature=996.839 | | Etotal =910.372 grad(E)=95.992 E(BOND)=273.887 E(ANGL)=456.423 | | E(IMPR)=109.121 E(VDW )=18.507 E(CDIH)=36.068 E(NOE )=16.365 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1718.817 E(kin)=790.930 temperature=986.404 | | Etotal =927.887 grad(E)=96.835 E(BOND)=319.570 E(ANGL)=428.864 | | E(IMPR)=119.214 E(VDW )=17.285 E(CDIH)=32.554 E(NOE )=10.402 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1708.120 E(kin)=799.344 temperature=996.897 | | Etotal =908.776 grad(E)=96.749 E(BOND)=337.889 E(ANGL)=413.663 | | E(IMPR)=94.002 E(VDW )=16.592 E(CDIH)=38.107 E(NOE )=8.523 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1715.611 E(kin)=793.391 temperature=989.473 | | Etotal =922.220 grad(E)=96.663 E(BOND)=293.929 E(ANGL)=438.922 | | E(IMPR)=132.047 E(VDW )=15.433 E(CDIH)=34.592 E(NOE )=7.297 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1720.082 E(kin)=779.008 temperature=971.535 | | Etotal =941.075 grad(E)=95.838 E(BOND)=338.350 E(ANGL)=432.158 | | E(IMPR)=101.024 E(VDW )=15.010 E(CDIH)=32.927 E(NOE )=21.606 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1699.475 E(kin)=823.274 temperature=1026.742 | | Etotal =876.201 grad(E)=90.981 E(BOND)=311.542 E(ANGL)=405.385 | | E(IMPR)=93.347 E(VDW )=16.005 E(CDIH)=31.099 E(NOE )=18.824 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1721.683 E(kin)=845.836 temperature=1054.880 | | Etotal =875.848 grad(E)=92.019 E(BOND)=289.414 E(ANGL)=406.846 | | E(IMPR)=95.410 E(VDW )=16.385 E(CDIH)=34.086 E(NOE )=33.706 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1715.329 E(kin)=823.830 temperature=1027.435 | | Etotal =891.499 grad(E)=96.114 E(BOND)=247.062 E(ANGL)=463.508 | | E(IMPR)=117.790 E(VDW )=17.047 E(CDIH)=27.107 E(NOE )=18.984 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1709.537 E(kin)=783.302 temperature=976.891 | | Etotal =926.235 grad(E)=97.285 E(BOND)=356.917 E(ANGL)=407.626 | | E(IMPR)=102.711 E(VDW )=17.189 E(CDIH)=29.803 E(NOE )=11.989 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1694.296 E(kin)=829.839 temperature=1034.929 | | Etotal =864.457 grad(E)=91.987 E(BOND)=314.058 E(ANGL)=404.568 | | E(IMPR)=80.477 E(VDW )=15.892 E(CDIH)=40.323 E(NOE )=9.139 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1682.442 E(kin)=819.292 temperature=1021.776 | | Etotal =863.150 grad(E)=92.773 E(BOND)=315.724 E(ANGL)=398.378 | | E(IMPR)=94.985 E(VDW )=15.927 E(CDIH)=28.695 E(NOE )=9.442 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1674.610 E(kin)=810.320 temperature=1010.587 | | Etotal =864.290 grad(E)=94.697 E(BOND)=288.967 E(ANGL)=424.172 | | E(IMPR)=92.488 E(VDW )=17.122 E(CDIH)=26.069 E(NOE )=15.472 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1704.660 E(kin)=789.502 temperature=984.623 | | Etotal =915.159 grad(E)=94.834 E(BOND)=316.785 E(ANGL)=433.205 | | E(IMPR)=94.920 E(VDW )=16.881 E(CDIH)=33.279 E(NOE )=20.089 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1694.764 E(kin)=791.236 temperature=986.785 | | Etotal =903.529 grad(E)=93.311 E(BOND)=307.304 E(ANGL)=444.771 | | E(IMPR)=89.946 E(VDW )=16.928 E(CDIH)=32.700 E(NOE )=11.880 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1685.645 E(kin)=761.698 temperature=949.948 | | Etotal =923.947 grad(E)=94.414 E(BOND)=321.558 E(ANGL)=419.795 | | E(IMPR)=117.920 E(VDW )=16.400 E(CDIH)=27.446 E(NOE )=20.828 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1706.268 E(kin)=768.432 temperature=958.345 | | Etotal =937.837 grad(E)=94.677 E(BOND)=336.316 E(ANGL)=450.485 | | E(IMPR)=79.041 E(VDW )=15.521 E(CDIH)=39.216 E(NOE )=17.257 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1705.400 E(kin)=779.517 temperature=972.170 | | Etotal =925.883 grad(E)=92.379 E(BOND)=327.110 E(ANGL)=405.277 | | E(IMPR)=119.392 E(VDW )=16.151 E(CDIH)=37.159 E(NOE )=20.793 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1709.413 E(kin)=776.814 temperature=968.800 | | Etotal =932.599 grad(E)=95.871 E(BOND)=327.556 E(ANGL)=416.562 | | E(IMPR)=119.813 E(VDW )=16.407 E(CDIH)=33.733 E(NOE )=18.529 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1684.965 E(kin)=817.107 temperature=1019.051 | | Etotal =867.858 grad(E)=89.558 E(BOND)=288.855 E(ANGL)=433.613 | | E(IMPR)=80.382 E(VDW )=15.696 E(CDIH)=35.326 E(NOE )=13.986 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1722.683 E(kin)=783.893 temperature=977.628 | | Etotal =938.790 grad(E)=93.968 E(BOND)=316.194 E(ANGL)=446.867 | | E(IMPR)=106.932 E(VDW )=14.182 E(CDIH)=33.568 E(NOE )=21.046 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1705.540 E(kin)=785.371 temperature=979.472 | | Etotal =920.169 grad(E)=93.729 E(BOND)=311.663 E(ANGL)=421.205 | | E(IMPR)=123.783 E(VDW )=13.852 E(CDIH)=33.595 E(NOE )=16.071 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1689.646 E(kin)=837.532 temperature=1044.524 | | Etotal =852.113 grad(E)=91.837 E(BOND)=324.204 E(ANGL)=375.833 | | E(IMPR)=98.428 E(VDW )=12.764 E(CDIH)=29.170 E(NOE )=11.715 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1698.389 E(kin)=752.618 temperature=938.623 | | Etotal =945.772 grad(E)=96.299 E(BOND)=308.097 E(ANGL)=455.614 | | E(IMPR)=115.163 E(VDW )=12.486 E(CDIH)=36.467 E(NOE )=17.945 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1699.045 E(kin)=822.729 temperature=1026.062 | | Etotal =876.316 grad(E)=93.600 E(BOND)=290.148 E(ANGL)=403.188 | | E(IMPR)=127.765 E(VDW )=12.125 E(CDIH)=30.060 E(NOE )=13.029 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2809.934 E(kin)=790.488 temperature=985.853 | | Etotal =2019.446 grad(E)=112.718 E(BOND)=298.784 E(ANGL)=432.036 | | E(IMPR)=118.954 E(VDW )=6.554 E(CDIH)=1146.591 E(NOE )=16.527 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1612.648 E(kin)=815.127 temperature=1016.582 | | Etotal =797.520 grad(E)=68.590 E(BOND)=205.274 E(ANGL)=347.079 | | E(IMPR)=100.988 E(VDW )=27.395 E(CDIH)=85.459 E(NOE )=31.326 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07009 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1622.825 E(kin)=815.127 temperature=1016.582 | | Etotal =807.697 grad(E)=68.591 E(BOND)=205.274 E(ANGL)=347.079 | | E(IMPR)=100.988 E(VDW )=37.572 E(CDIH)=85.459 E(NOE )=31.326 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1537.490 E(kin)=704.419 temperature=878.512 | | Etotal =833.071 grad(E)=75.334 E(BOND)=229.671 E(ANGL)=355.567 | | E(IMPR)=87.788 E(VDW )=13.629 E(CDIH)=32.420 E(NOE )=113.996 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976124 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1541.944 E(kin)=704.419 temperature=878.512 | | Etotal =837.526 grad(E)=75.333 E(BOND)=229.671 E(ANGL)=355.567 | | E(IMPR)=87.788 E(VDW )=18.084 E(CDIH)=32.420 E(NOE )=113.996 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1406.573 E(kin)=697.889 temperature=870.368 | | Etotal =708.685 grad(E)=73.061 E(BOND)=173.729 E(ANGL)=303.100 | | E(IMPR)=70.732 E(VDW )=11.565 E(CDIH)=41.946 E(NOE )=107.614 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02396 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1410.147 E(kin)=697.889 temperature=870.368 | | Etotal =712.258 grad(E)=73.061 E(BOND)=173.729 E(ANGL)=303.100 | | E(IMPR)=70.732 E(VDW )=15.138 E(CDIH)=41.946 E(NOE )=107.614 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1366.729 E(kin)=675.217 temperature=842.093 | | Etotal =691.512 grad(E)=72.672 E(BOND)=198.343 E(ANGL)=294.783 | | E(IMPR)=70.611 E(VDW )=23.078 E(CDIH)=29.196 E(NOE )=75.501 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05262 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1374.216 E(kin)=675.217 temperature=842.093 | | Etotal =698.999 grad(E)=72.676 E(BOND)=198.343 E(ANGL)=294.783 | | E(IMPR)=70.611 E(VDW )=30.565 E(CDIH)=29.196 E(NOE )=75.501 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1278.004 E(kin)=597.469 temperature=745.130 | | Etotal =680.536 grad(E)=76.498 E(BOND)=185.903 E(ANGL)=314.039 | | E(IMPR)=81.832 E(VDW )=22.443 E(CDIH)=17.857 E(NOE )=58.462 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993507 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1285.059 E(kin)=597.469 temperature=745.130 | | Etotal =687.591 grad(E)=76.504 E(BOND)=185.903 E(ANGL)=314.039 | | E(IMPR)=81.832 E(VDW )=29.498 E(CDIH)=17.857 E(NOE )=58.462 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1207.692 E(kin)=543.116 temperature=677.344 | | Etotal =664.576 grad(E)=75.040 E(BOND)=172.081 E(ANGL)=303.206 | | E(IMPR)=77.859 E(VDW )=23.262 E(CDIH)=31.274 E(NOE )=56.894 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967634 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1214.487 E(kin)=543.116 temperature=677.344 | | Etotal =671.372 grad(E)=75.044 E(BOND)=172.081 E(ANGL)=303.206 | | E(IMPR)=77.859 E(VDW )=30.057 E(CDIH)=31.274 E(NOE )=56.894 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1140.333 E(kin)=497.858 temperature=620.901 | | Etotal =642.475 grad(E)=73.761 E(BOND)=203.637 E(ANGL)=282.303 | | E(IMPR)=63.156 E(VDW )=31.996 E(CDIH)=30.329 E(NOE )=31.054 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.955233 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1149.785 E(kin)=497.858 temperature=620.901 | | Etotal =651.927 grad(E)=73.758 E(BOND)=203.637 E(ANGL)=282.303 | | E(IMPR)=63.156 E(VDW )=41.448 E(CDIH)=30.329 E(NOE )=31.054 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1059.951 E(kin)=500.828 temperature=624.605 | | Etotal =559.123 grad(E)=70.398 E(BOND)=160.771 E(ANGL)=242.483 | | E(IMPR)=60.125 E(VDW )=19.178 E(CDIH)=10.317 E(NOE )=66.250 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04101 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1064.567 E(kin)=500.828 temperature=624.605 | | Etotal =563.739 grad(E)=70.399 E(BOND)=160.771 E(ANGL)=242.483 | | E(IMPR)=60.125 E(VDW )=23.794 E(CDIH)=10.317 E(NOE )=66.250 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=978.625 E(kin)=463.339 temperature=577.851 | | Etotal =515.286 grad(E)=66.839 E(BOND)=158.859 E(ANGL)=213.702 | | E(IMPR)=52.181 E(VDW )=30.095 E(CDIH)=22.522 E(NOE )=37.927 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05064 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=985.934 E(kin)=463.339 temperature=577.851 | | Etotal =522.596 grad(E)=66.842 E(BOND)=158.859 E(ANGL)=213.702 | | E(IMPR)=52.181 E(VDW )=37.404 E(CDIH)=22.522 E(NOE )=37.927 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=920.449 E(kin)=401.996 temperature=501.347 | | Etotal =518.453 grad(E)=63.531 E(BOND)=144.900 E(ANGL)=233.665 | | E(IMPR)=43.590 E(VDW )=20.252 E(CDIH)=25.915 E(NOE )=50.131 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00269 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=924.280 E(kin)=401.996 temperature=501.347 | | Etotal =522.285 grad(E)=63.542 E(BOND)=144.900 E(ANGL)=233.665 | | E(IMPR)=43.590 E(VDW )=24.084 E(CDIH)=25.915 E(NOE )=50.131 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=843.417 E(kin)=360.464 temperature=449.551 | | Etotal =482.953 grad(E)=65.243 E(BOND)=142.303 E(ANGL)=197.354 | | E(IMPR)=54.836 E(VDW )=27.436 E(CDIH)=19.406 E(NOE )=41.617 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999002 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=848.738 E(kin)=360.464 temperature=449.551 | | Etotal =488.274 grad(E)=65.259 E(BOND)=142.303 E(ANGL)=197.354 | | E(IMPR)=54.836 E(VDW )=32.757 E(CDIH)=19.406 E(NOE )=41.617 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=755.794 E(kin)=329.762 temperature=411.261 | | Etotal =426.032 grad(E)=61.489 E(BOND)=117.020 E(ANGL)=175.708 | | E(IMPR)=41.545 E(VDW )=27.369 E(CDIH)=19.780 E(NOE )=44.610 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02815 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=761.091 E(kin)=329.762 temperature=411.261 | | Etotal =431.329 grad(E)=61.479 E(BOND)=117.020 E(ANGL)=175.708 | | E(IMPR)=41.545 E(VDW )=32.665 E(CDIH)=19.780 E(NOE )=44.610 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=667.532 E(kin)=268.510 temperature=334.870 | | Etotal =399.023 grad(E)=58.247 E(BOND)=107.069 E(ANGL)=153.882 | | E(IMPR)=34.784 E(VDW )=21.523 E(CDIH)=17.052 E(NOE )=64.713 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956772 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=669.916 E(kin)=268.510 temperature=334.870 | | Etotal =401.407 grad(E)=58.276 E(BOND)=107.069 E(ANGL)=153.882 | | E(IMPR)=34.784 E(VDW )=23.907 E(CDIH)=17.052 E(NOE )=64.713 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=584.967 E(kin)=252.175 temperature=314.498 | | Etotal =332.793 grad(E)=50.358 E(BOND)=85.520 E(ANGL)=130.718 | | E(IMPR)=32.958 E(VDW )=13.626 E(CDIH)=14.327 E(NOE )=55.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04833 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=585.357 E(kin)=252.175 temperature=314.498 | | Etotal =333.182 grad(E)=50.380 E(BOND)=85.520 E(ANGL)=130.718 | | E(IMPR)=32.958 E(VDW )=14.016 E(CDIH)=14.327 E(NOE )=55.643 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.222 E(kin)=198.876 temperature=248.027 | | Etotal =318.346 grad(E)=51.820 E(BOND)=68.929 E(ANGL)=120.891 | | E(IMPR)=43.378 E(VDW )=13.820 E(CDIH)=8.375 E(NOE )=62.953 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992109 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=517.441 E(kin)=198.876 temperature=248.027 | | Etotal =318.565 grad(E)=51.830 E(BOND)=68.929 E(ANGL)=120.891 | | E(IMPR)=43.378 E(VDW )=14.038 E(CDIH)=8.375 E(NOE )=62.953 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=423.704 E(kin)=170.794 temperature=213.005 | | Etotal =252.909 grad(E)=41.758 E(BOND)=59.906 E(ANGL)=89.355 | | E(IMPR)=21.269 E(VDW )=11.286 E(CDIH)=14.309 E(NOE )=56.785 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06503 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=423.708 E(kin)=170.794 temperature=213.005 | | Etotal =252.914 grad(E)=41.754 E(BOND)=59.906 E(ANGL)=89.355 | | E(IMPR)=21.269 E(VDW )=11.291 E(CDIH)=14.309 E(NOE )=56.785 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=346.349 E(kin)=119.000 temperature=148.411 | | Etotal =227.349 grad(E)=40.086 E(BOND)=48.320 E(ANGL)=69.664 | | E(IMPR)=22.528 E(VDW )=8.003 E(CDIH)=11.554 E(NOE )=67.280 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989403 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=344.928 E(kin)=119.000 temperature=148.411 | | Etotal =225.927 grad(E)=40.111 E(BOND)=48.320 E(ANGL)=69.664 | | E(IMPR)=22.528 E(VDW )=6.581 E(CDIH)=11.554 E(NOE )=67.280 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.014 E(kin)=78.956 temperature=98.470 | | Etotal =183.058 grad(E)=33.170 E(BOND)=36.405 E(ANGL)=53.730 | | E(IMPR)=16.201 E(VDW )=5.153 E(CDIH)=13.437 E(NOE )=58.132 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984698 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =127.139 grad(E)=2.983 E(BOND)=4.619 E(ANGL)=20.248 | | E(IMPR)=4.333 E(VDW )=26.316 E(CDIH)=12.684 E(NOE )=58.939 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =122.317 grad(E)=1.924 E(BOND)=4.213 E(ANGL)=20.414 | | E(IMPR)=3.336 E(VDW )=22.766 E(CDIH)=12.020 E(NOE )=59.568 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =119.779 grad(E)=1.484 E(BOND)=4.072 E(ANGL)=20.858 | | E(IMPR)=2.968 E(VDW )=20.935 E(CDIH)=11.241 E(NOE )=59.705 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =117.676 grad(E)=1.647 E(BOND)=3.502 E(ANGL)=20.811 | | E(IMPR)=2.939 E(VDW )=19.330 E(CDIH)=11.408 E(NOE )=59.686 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =115.824 grad(E)=1.467 E(BOND)=3.427 E(ANGL)=20.364 | | E(IMPR)=2.993 E(VDW )=18.165 E(CDIH)=11.279 E(NOE )=59.596 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =114.678 grad(E)=1.266 E(BOND)=3.465 E(ANGL)=19.936 | | E(IMPR)=3.111 E(VDW )=17.376 E(CDIH)=11.068 E(NOE )=59.722 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =113.914 grad(E)=0.911 E(BOND)=3.382 E(ANGL)=19.962 | | E(IMPR)=2.974 E(VDW )=16.619 E(CDIH)=10.965 E(NOE )=60.012 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =113.254 grad(E)=0.718 E(BOND)=3.354 E(ANGL)=19.759 | | E(IMPR)=3.033 E(VDW )=16.070 E(CDIH)=10.814 E(NOE )=60.223 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =112.836 grad(E)=0.723 E(BOND)=3.347 E(ANGL)=19.337 | | E(IMPR)=3.000 E(VDW )=15.819 E(CDIH)=10.974 E(NOE )=60.359 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =112.368 grad(E)=0.605 E(BOND)=3.241 E(ANGL)=19.169 | | E(IMPR)=2.984 E(VDW )=15.683 E(CDIH)=10.881 E(NOE )=60.411 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =111.965 grad(E)=0.643 E(BOND)=3.306 E(ANGL)=19.068 | | E(IMPR)=2.887 E(VDW )=15.452 E(CDIH)=10.743 E(NOE )=60.510 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =111.642 grad(E)=0.631 E(BOND)=3.341 E(ANGL)=19.226 | | E(IMPR)=2.954 E(VDW )=15.043 E(CDIH)=11.002 E(NOE )=60.076 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =111.348 grad(E)=0.576 E(BOND)=3.379 E(ANGL)=19.563 | | E(IMPR)=2.963 E(VDW )=14.640 E(CDIH)=10.946 E(NOE )=59.857 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =111.028 grad(E)=0.486 E(BOND)=3.367 E(ANGL)=19.466 | | E(IMPR)=2.934 E(VDW )=14.408 E(CDIH)=10.904 E(NOE )=59.949 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =110.861 grad(E)=0.396 E(BOND)=3.303 E(ANGL)=19.424 | | E(IMPR)=2.871 E(VDW )=14.266 E(CDIH)=11.175 E(NOE )=59.823 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =110.668 grad(E)=0.424 E(BOND)=3.283 E(ANGL)=19.258 | | E(IMPR)=2.808 E(VDW )=14.141 E(CDIH)=11.320 E(NOE )=59.858 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =110.527 grad(E)=0.384 E(BOND)=3.401 E(ANGL)=19.329 | | E(IMPR)=2.822 E(VDW )=13.967 E(CDIH)=11.509 E(NOE )=59.498 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =110.346 grad(E)=0.541 E(BOND)=3.349 E(ANGL)=19.236 | | E(IMPR)=2.807 E(VDW )=13.781 E(CDIH)=11.622 E(NOE )=59.551 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =110.094 grad(E)=0.499 E(BOND)=3.243 E(ANGL)=18.955 | | E(IMPR)=2.762 E(VDW )=13.666 E(CDIH)=11.539 E(NOE )=59.928 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =109.803 grad(E)=0.519 E(BOND)=3.175 E(ANGL)=19.089 | | E(IMPR)=2.725 E(VDW )=13.349 E(CDIH)=11.498 E(NOE )=59.967 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =109.643 grad(E)=0.352 E(BOND)=3.274 E(ANGL)=19.173 | | E(IMPR)=2.803 E(VDW )=13.373 E(CDIH)=11.494 E(NOE )=59.526 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =109.517 grad(E)=0.303 E(BOND)=3.263 E(ANGL)=19.192 | | E(IMPR)=2.873 E(VDW )=13.330 E(CDIH)=11.575 E(NOE )=59.284 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =109.420 grad(E)=0.370 E(BOND)=3.201 E(ANGL)=19.209 | | E(IMPR)=2.877 E(VDW )=13.223 E(CDIH)=11.734 E(NOE )=59.176 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =109.278 grad(E)=0.432 E(BOND)=3.178 E(ANGL)=19.019 | | E(IMPR)=2.771 E(VDW )=13.291 E(CDIH)=11.894 E(NOE )=59.124 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =109.151 grad(E)=0.350 E(BOND)=3.183 E(ANGL)=19.058 | | E(IMPR)=2.773 E(VDW )=13.419 E(CDIH)=11.852 E(NOE )=58.866 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =108.961 grad(E)=0.476 E(BOND)=3.158 E(ANGL)=18.971 | | E(IMPR)=2.825 E(VDW )=13.237 E(CDIH)=11.945 E(NOE )=58.826 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =108.696 grad(E)=0.577 E(BOND)=3.207 E(ANGL)=19.286 | | E(IMPR)=2.908 E(VDW )=13.125 E(CDIH)=11.857 E(NOE )=58.314 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =108.424 grad(E)=0.393 E(BOND)=3.204 E(ANGL)=19.281 | | E(IMPR)=2.894 E(VDW )=13.062 E(CDIH)=12.052 E(NOE )=57.932 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =108.284 grad(E)=0.421 E(BOND)=3.188 E(ANGL)=19.039 | | E(IMPR)=2.831 E(VDW )=13.198 E(CDIH)=11.990 E(NOE )=58.038 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =108.110 grad(E)=0.390 E(BOND)=3.162 E(ANGL)=18.860 | | E(IMPR)=2.792 E(VDW )=13.131 E(CDIH)=12.048 E(NOE )=58.116 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =107.962 grad(E)=0.385 E(BOND)=3.172 E(ANGL)=18.832 | | E(IMPR)=2.826 E(VDW )=13.149 E(CDIH)=11.963 E(NOE )=58.021 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =107.846 grad(E)=0.439 E(BOND)=3.212 E(ANGL)=18.962 | | E(IMPR)=2.810 E(VDW )=13.009 E(CDIH)=11.964 E(NOE )=57.890 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =107.747 grad(E)=0.267 E(BOND)=3.165 E(ANGL)=19.022 | | E(IMPR)=2.854 E(VDW )=12.940 E(CDIH)=11.914 E(NOE )=57.852 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =107.707 grad(E)=0.251 E(BOND)=3.150 E(ANGL)=18.935 | | E(IMPR)=2.837 E(VDW )=12.955 E(CDIH)=11.885 E(NOE )=57.945 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =107.666 grad(E)=0.194 E(BOND)=3.111 E(ANGL)=18.888 | | E(IMPR)=2.818 E(VDW )=12.995 E(CDIH)=11.797 E(NOE )=58.056 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =107.634 grad(E)=0.192 E(BOND)=3.100 E(ANGL)=18.946 | | E(IMPR)=2.807 E(VDW )=12.908 E(CDIH)=11.878 E(NOE )=57.995 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =107.616 grad(E)=0.132 E(BOND)=3.114 E(ANGL)=18.979 | | E(IMPR)=2.822 E(VDW )=12.874 E(CDIH)=11.861 E(NOE )=57.965 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =107.590 grad(E)=0.292 E(BOND)=3.116 E(ANGL)=18.943 | | E(IMPR)=2.843 E(VDW )=12.771 E(CDIH)=11.860 E(NOE )=58.056 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =107.547 grad(E)=0.263 E(BOND)=3.130 E(ANGL)=18.853 | | E(IMPR)=2.836 E(VDW )=12.730 E(CDIH)=11.900 E(NOE )=58.098 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =107.486 grad(E)=0.252 E(BOND)=3.094 E(ANGL)=18.750 | | E(IMPR)=2.777 E(VDW )=12.802 E(CDIH)=11.950 E(NOE )=58.112 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.123 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.123 E(NOE)= 43.650 NOEPRI: RMS diff. = 0.086, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.086, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.855163E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.561 Energy= 0.013 C= 1.000 Equil= -70.065 Delta= -6.504 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.703 Energy= 0.037 C= 1.000 Equil= -31.762 Delta= -11.059 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.859 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.85886 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.337287E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.498 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.498193 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.357 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.357085 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_67.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_67.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 68.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.136469028E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.19607 -0.26351 0.22863 ang. mom. [amu A/ps] : -13909.71250 -58483.38140 -27743.00576 kin. ener. [Kcal/mol] : 5.14834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1540.664 E(kin)=761.136 temperature=949.246 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1947.376 E(kin)=785.726 temperature=979.913 | | Etotal =1161.650 grad(E)=56.298 E(BOND)=214.973 E(ANGL)=371.004 | | E(IMPR)=106.923 E(VDW )=11.756 E(CDIH)=134.322 E(NOE )=322.672 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1864.218 E(kin)=831.130 temperature=1036.539 | | Etotal =1033.088 grad(E)=53.367 E(BOND)=198.674 E(ANGL)=374.461 | | E(IMPR)=91.978 E(VDW )=16.918 E(CDIH)=110.286 E(NOE )=240.771 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1799.222 E(kin)=777.455 temperature=969.599 | | Etotal =1021.766 grad(E)=52.777 E(BOND)=193.606 E(ANGL)=410.022 | | E(IMPR)=103.956 E(VDW )=19.303 E(CDIH)=112.625 E(NOE )=182.255 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1769.087 E(kin)=805.514 temperature=1004.593 | | Etotal =963.573 grad(E)=54.612 E(BOND)=200.442 E(ANGL)=372.287 | | E(IMPR)=108.090 E(VDW )=19.012 E(CDIH)=107.408 E(NOE )=156.334 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1696.543 E(kin)=812.729 temperature=1013.591 | | Etotal =883.814 grad(E)=51.431 E(BOND)=176.939 E(ANGL)=335.726 | | E(IMPR)=80.690 E(VDW )=19.606 E(CDIH)=117.945 E(NOE )=152.908 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1717.494 E(kin)=798.818 temperature=996.242 | | Etotal =918.676 grad(E)=52.538 E(BOND)=175.329 E(ANGL)=341.128 | | E(IMPR)=120.907 E(VDW )=21.215 E(CDIH)=126.384 E(NOE )=133.712 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1737.515 E(kin)=822.417 temperature=1025.673 | | Etotal =915.098 grad(E)=50.939 E(BOND)=186.532 E(ANGL)=352.107 | | E(IMPR)=75.855 E(VDW )=25.226 E(CDIH)=126.120 E(NOE )=149.258 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1679.600 E(kin)=814.075 temperature=1015.269 | | Etotal =865.525 grad(E)=52.307 E(BOND)=168.215 E(ANGL)=319.947 | | E(IMPR)=82.471 E(VDW )=23.886 E(CDIH)=120.144 E(NOE )=150.863 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1682.752 E(kin)=827.024 temperature=1031.419 | | Etotal =855.728 grad(E)=48.945 E(BOND)=162.890 E(ANGL)=303.868 | | E(IMPR)=80.695 E(VDW )=25.105 E(CDIH)=105.887 E(NOE )=177.284 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1617.686 E(kin)=832.543 temperature=1038.302 | | Etotal =785.143 grad(E)=48.444 E(BOND)=156.212 E(ANGL)=306.571 | | E(IMPR)=92.855 E(VDW )=21.575 E(CDIH)=100.996 E(NOE )=106.934 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1639.197 E(kin)=791.900 temperature=987.613 | | Etotal =847.298 grad(E)=49.178 E(BOND)=181.385 E(ANGL)=369.873 | | E(IMPR)=83.286 E(VDW )=17.622 E(CDIH)=127.510 E(NOE )=67.622 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1588.666 E(kin)=789.333 temperature=984.413 | | Etotal =799.332 grad(E)=50.523 E(BOND)=172.030 E(ANGL)=353.481 | | E(IMPR)=87.135 E(VDW )=16.480 E(CDIH)=96.962 E(NOE )=73.245 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1626.739 E(kin)=805.647 temperature=1004.759 | | Etotal =821.092 grad(E)=51.871 E(BOND)=196.715 E(ANGL)=351.380 | | E(IMPR)=85.248 E(VDW )=16.470 E(CDIH)=126.752 E(NOE )=44.526 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1674.890 E(kin)=800.465 temperature=998.296 | | Etotal =874.425 grad(E)=51.264 E(BOND)=184.111 E(ANGL)=357.139 | | E(IMPR)=122.494 E(VDW )=20.305 E(CDIH)=145.350 E(NOE )=45.027 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1649.941 E(kin)=811.950 temperature=1012.620 | | Etotal =837.991 grad(E)=53.478 E(BOND)=205.746 E(ANGL)=320.033 | | E(IMPR)=102.113 E(VDW )=22.613 E(CDIH)=135.184 E(NOE )=52.301 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1659.614 E(kin)=789.530 temperature=984.658 | | Etotal =870.084 grad(E)=50.444 E(BOND)=169.239 E(ANGL)=410.296 | | E(IMPR)=81.565 E(VDW )=23.694 E(CDIH)=145.538 E(NOE )=39.752 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1656.433 E(kin)=804.765 temperature=1003.658 | | Etotal =851.667 grad(E)=51.106 E(BOND)=173.382 E(ANGL)=369.350 | | E(IMPR)=104.690 E(VDW )=23.832 E(CDIH)=144.842 E(NOE )=35.571 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1590.471 E(kin)=844.317 temperature=1052.986 | | Etotal =746.154 grad(E)=51.837 E(BOND)=176.080 E(ANGL)=317.406 | | E(IMPR)=88.839 E(VDW )=21.882 E(CDIH)=116.722 E(NOE )=25.225 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1536.878 E(kin)=808.934 temperature=1008.858 | | Etotal =727.944 grad(E)=50.229 E(BOND)=170.225 E(ANGL)=328.196 | | E(IMPR)=83.368 E(VDW )=21.559 E(CDIH)=98.719 E(NOE )=25.878 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1594.367 E(kin)=788.755 temperature=983.692 | | Etotal =805.612 grad(E)=52.203 E(BOND)=171.278 E(ANGL)=372.960 | | E(IMPR)=110.312 E(VDW )=25.892 E(CDIH)=112.728 E(NOE )=12.442 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1589.233 E(kin)=835.637 temperature=1042.160 | | Etotal =753.597 grad(E)=51.786 E(BOND)=180.420 E(ANGL)=340.294 | | E(IMPR)=79.005 E(VDW )=28.424 E(CDIH)=106.564 E(NOE )=18.891 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1615.594 E(kin)=771.583 temperature=962.276 | | Etotal =844.011 grad(E)=53.148 E(BOND)=200.175 E(ANGL)=399.558 | | E(IMPR)=94.686 E(VDW )=28.056 E(CDIH)=82.075 E(NOE )=39.460 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1575.020 E(kin)=779.357 temperature=971.971 | | Etotal =795.663 grad(E)=53.135 E(BOND)=187.581 E(ANGL)=362.891 | | E(IMPR)=105.671 E(VDW )=27.471 E(CDIH)=85.209 E(NOE )=26.840 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1619.980 E(kin)=775.533 temperature=967.202 | | Etotal =844.446 grad(E)=52.989 E(BOND)=197.577 E(ANGL)=399.388 | | E(IMPR)=105.433 E(VDW )=27.371 E(CDIH)=74.646 E(NOE )=40.032 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1626.683 E(kin)=821.353 temperature=1024.347 | | Etotal =805.330 grad(E)=52.791 E(BOND)=183.786 E(ANGL)=338.817 | | E(IMPR)=127.793 E(VDW )=30.625 E(CDIH)=81.167 E(NOE )=43.142 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1586.941 E(kin)=829.362 temperature=1034.334 | | Etotal =757.579 grad(E)=51.197 E(BOND)=203.899 E(ANGL)=324.642 | | E(IMPR)=97.657 E(VDW )=27.960 E(CDIH)=75.952 E(NOE )=27.469 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1593.583 E(kin)=806.396 temperature=1005.692 | | Etotal =787.187 grad(E)=54.919 E(BOND)=212.765 E(ANGL)=332.967 | | E(IMPR)=102.999 E(VDW )=29.236 E(CDIH)=75.816 E(NOE )=33.404 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1599.040 E(kin)=809.646 temperature=1009.746 | | Etotal =789.394 grad(E)=51.495 E(BOND)=218.618 E(ANGL)=339.200 | | E(IMPR)=82.641 E(VDW )=30.479 E(CDIH)=88.130 E(NOE )=30.325 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1589.137 E(kin)=800.895 temperature=998.832 | | Etotal =788.242 grad(E)=52.635 E(BOND)=203.268 E(ANGL)=337.940 | | E(IMPR)=71.861 E(VDW )=35.107 E(CDIH)=112.386 E(NOE )=27.681 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1653.669 E(kin)=806.501 temperature=1005.823 | | Etotal =847.168 grad(E)=54.479 E(BOND)=194.356 E(ANGL)=353.716 | | E(IMPR)=84.351 E(VDW )=37.920 E(CDIH)=126.846 E(NOE )=49.979 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1634.122 E(kin)=821.492 temperature=1024.519 | | Etotal =812.630 grad(E)=50.468 E(BOND)=176.669 E(ANGL)=355.068 | | E(IMPR)=92.232 E(VDW )=41.189 E(CDIH)=118.580 E(NOE )=28.893 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1641.487 E(kin)=774.924 temperature=966.442 | | Etotal =866.563 grad(E)=57.287 E(BOND)=226.014 E(ANGL)=368.066 | | E(IMPR)=89.815 E(VDW )=41.244 E(CDIH)=94.087 E(NOE )=47.336 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1595.267 E(kin)=818.663 temperature=1020.992 | | Etotal =776.604 grad(E)=53.739 E(BOND)=215.076 E(ANGL)=311.816 | | E(IMPR)=78.315 E(VDW )=38.178 E(CDIH)=96.321 E(NOE )=36.899 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1636.614 E(kin)=793.953 temperature=990.174 | | Etotal =842.661 grad(E)=56.486 E(BOND)=234.161 E(ANGL)=355.931 | | E(IMPR)=90.373 E(VDW )=36.881 E(CDIH)=109.861 E(NOE )=15.454 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1620.787 E(kin)=803.011 temperature=1001.471 | | Etotal =817.776 grad(E)=54.046 E(BOND)=209.817 E(ANGL)=361.483 | | E(IMPR)=89.053 E(VDW )=38.150 E(CDIH)=99.345 E(NOE )=19.928 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1602.030 E(kin)=787.551 temperature=982.190 | | Etotal =814.479 grad(E)=54.537 E(BOND)=190.413 E(ANGL)=339.646 | | E(IMPR)=99.002 E(VDW )=45.321 E(CDIH)=91.448 E(NOE )=48.649 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1639.029 E(kin)=863.417 temperature=1076.806 | | Etotal =775.611 grad(E)=51.933 E(BOND)=183.154 E(ANGL)=319.685 | | E(IMPR)=84.203 E(VDW )=50.718 E(CDIH)=105.501 E(NOE )=32.350 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1622.949 E(kin)=799.600 temperature=997.217 | | Etotal =823.349 grad(E)=55.198 E(BOND)=174.823 E(ANGL)=364.388 | | E(IMPR)=90.962 E(VDW )=52.431 E(CDIH)=88.138 E(NOE )=52.607 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1589.822 E(kin)=816.819 temperature=1018.692 | | Etotal =773.003 grad(E)=53.512 E(BOND)=204.493 E(ANGL)=311.319 | | E(IMPR)=107.741 E(VDW )=49.515 E(CDIH)=65.362 E(NOE )=34.572 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1589.775 E(kin)=805.193 temperature=1004.192 | | Etotal =784.582 grad(E)=54.268 E(BOND)=213.672 E(ANGL)=332.866 | | E(IMPR)=92.806 E(VDW )=47.876 E(CDIH)=68.726 E(NOE )=28.636 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1611.445 E(kin)=804.828 temperature=1003.737 | | Etotal =806.617 grad(E)=53.330 E(BOND)=210.892 E(ANGL)=343.328 | | E(IMPR)=104.012 E(VDW )=49.284 E(CDIH)=74.259 E(NOE )=24.842 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1568.362 E(kin)=797.452 temperature=994.539 | | Etotal =770.909 grad(E)=55.600 E(BOND)=185.293 E(ANGL)=338.557 | | E(IMPR)=102.859 E(VDW )=52.418 E(CDIH)=62.922 E(NOE )=28.861 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1588.740 E(kin)=833.238 temperature=1039.168 | | Etotal =755.502 grad(E)=54.268 E(BOND)=184.186 E(ANGL)=340.480 | | E(IMPR)=79.174 E(VDW )=57.514 E(CDIH)=61.555 E(NOE )=32.592 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1582.372 E(kin)=793.102 temperature=989.114 | | Etotal =789.270 grad(E)=56.339 E(BOND)=208.382 E(ANGL)=366.330 | | E(IMPR)=83.873 E(VDW )=55.319 E(CDIH)=55.518 E(NOE )=19.847 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1594.136 E(kin)=829.548 temperature=1034.566 | | Etotal =764.588 grad(E)=55.129 E(BOND)=216.646 E(ANGL)=340.634 | | E(IMPR)=76.093 E(VDW )=56.676 E(CDIH)=51.138 E(NOE )=23.401 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1547.306 E(kin)=790.861 temperature=986.318 | | Etotal =756.445 grad(E)=56.814 E(BOND)=176.843 E(ANGL)=364.026 | | E(IMPR)=78.220 E(VDW )=53.292 E(CDIH)=38.648 E(NOE )=45.415 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1600.939 E(kin)=793.902 temperature=990.110 | | Etotal =807.037 grad(E)=56.928 E(BOND)=215.269 E(ANGL)=387.890 | | E(IMPR)=86.412 E(VDW )=48.067 E(CDIH)=43.888 E(NOE )=25.510 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1561.085 E(kin)=810.117 temperature=1010.333 | | Etotal =750.968 grad(E)=56.180 E(BOND)=217.672 E(ANGL)=350.057 | | E(IMPR)=77.338 E(VDW )=42.487 E(CDIH)=41.684 E(NOE )=21.730 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1554.134 E(kin)=764.951 temperature=954.005 | | Etotal =789.183 grad(E)=58.363 E(BOND)=223.334 E(ANGL)=339.223 | | E(IMPR)=106.786 E(VDW )=36.010 E(CDIH)=54.888 E(NOE )=28.941 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1549.586 E(kin)=816.474 temperature=1018.261 | | Etotal =733.112 grad(E)=55.913 E(BOND)=179.917 E(ANGL)=366.328 | | E(IMPR)=89.153 E(VDW )=34.952 E(CDIH)=42.272 E(NOE )=20.490 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1539.940 E(kin)=831.946 temperature=1037.558 | | Etotal =707.994 grad(E)=56.688 E(BOND)=204.226 E(ANGL)=308.798 | | E(IMPR)=102.920 E(VDW )=29.999 E(CDIH)=39.622 E(NOE )=22.429 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1515.517 E(kin)=796.737 temperature=993.646 | | Etotal =718.780 grad(E)=55.771 E(BOND)=211.623 E(ANGL)=358.182 | | E(IMPR)=65.553 E(VDW )=26.354 E(CDIH)=40.823 E(NOE )=16.245 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1480.264 E(kin)=823.651 temperature=1027.213 | | Etotal =656.613 grad(E)=53.825 E(BOND)=191.554 E(ANGL)=309.976 | | E(IMPR)=62.886 E(VDW )=24.943 E(CDIH)=43.276 E(NOE )=23.978 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1499.737 E(kin)=834.934 temperature=1041.284 | | Etotal =664.803 grad(E)=54.075 E(BOND)=189.928 E(ANGL)=281.741 | | E(IMPR)=87.897 E(VDW )=23.691 E(CDIH)=52.840 E(NOE )=28.705 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1545.911 E(kin)=786.189 temperature=980.491 | | Etotal =759.722 grad(E)=57.762 E(BOND)=225.263 E(ANGL)=351.432 | | E(IMPR)=81.310 E(VDW )=24.655 E(CDIH)=53.162 E(NOE )=23.900 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1546.123 E(kin)=806.624 temperature=1005.977 | | Etotal =739.499 grad(E)=56.379 E(BOND)=208.105 E(ANGL)=355.122 | | E(IMPR)=69.609 E(VDW )=26.601 E(CDIH)=61.066 E(NOE )=18.996 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1570.319 E(kin)=801.364 temperature=999.417 | | Etotal =768.955 grad(E)=60.676 E(BOND)=228.851 E(ANGL)=360.302 | | E(IMPR)=61.871 E(VDW )=25.953 E(CDIH)=71.326 E(NOE )=20.652 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1535.337 E(kin)=751.296 temperature=936.975 | | Etotal =784.041 grad(E)=60.757 E(BOND)=235.852 E(ANGL)=371.683 | | E(IMPR)=80.156 E(VDW )=24.969 E(CDIH)=49.679 E(NOE )=21.702 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1517.244 E(kin)=811.686 temperature=1012.290 | | Etotal =705.557 grad(E)=53.997 E(BOND)=205.271 E(ANGL)=326.784 | | E(IMPR)=91.312 E(VDW )=26.269 E(CDIH)=46.472 E(NOE )=9.450 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1545.651 E(kin)=778.506 temperature=970.910 | | Etotal =767.144 grad(E)=59.461 E(BOND)=234.788 E(ANGL)=359.598 | | E(IMPR)=95.851 E(VDW )=26.340 E(CDIH)=41.247 E(NOE )=9.321 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1510.997 E(kin)=802.808 temperature=1001.218 | | Etotal =708.189 grad(E)=57.414 E(BOND)=196.030 E(ANGL)=358.040 | | E(IMPR)=77.691 E(VDW )=26.975 E(CDIH)=41.212 E(NOE )=8.240 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1516.058 E(kin)=808.051 temperature=1007.756 | | Etotal =708.007 grad(E)=59.567 E(BOND)=219.775 E(ANGL)=322.820 | | E(IMPR)=75.451 E(VDW )=29.930 E(CDIH)=45.878 E(NOE )=14.153 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1481.084 E(kin)=819.457 temperature=1021.981 | | Etotal =661.627 grad(E)=55.006 E(BOND)=198.833 E(ANGL)=297.239 | | E(IMPR)=85.144 E(VDW )=30.511 E(CDIH)=32.648 E(NOE )=17.252 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1574.220 E(kin)=769.169 temperature=959.265 | | Etotal =805.051 grad(E)=62.589 E(BOND)=227.386 E(ANGL)=409.689 | | E(IMPR)=89.631 E(VDW )=27.752 E(CDIH)=24.422 E(NOE )=26.171 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1543.652 E(kin)=789.479 temperature=984.595 | | Etotal =754.172 grad(E)=59.709 E(BOND)=204.945 E(ANGL)=366.026 | | E(IMPR)=81.702 E(VDW )=24.181 E(CDIH)=36.495 E(NOE )=40.823 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1538.424 E(kin)=789.714 temperature=984.887 | | Etotal =748.710 grad(E)=61.604 E(BOND)=224.681 E(ANGL)=340.558 | | E(IMPR)=104.994 E(VDW )=20.706 E(CDIH)=32.809 E(NOE )=24.962 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1543.775 E(kin)=772.017 temperature=962.816 | | Etotal =771.758 grad(E)=59.030 E(BOND)=206.929 E(ANGL)=380.598 | | E(IMPR)=91.260 E(VDW )=19.331 E(CDIH)=38.576 E(NOE )=35.064 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1547.419 E(kin)=793.245 temperature=989.291 | | Etotal =754.174 grad(E)=61.364 E(BOND)=218.895 E(ANGL)=377.514 | | E(IMPR)=70.442 E(VDW )=18.917 E(CDIH)=51.799 E(NOE )=16.607 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1568.244 E(kin)=858.436 temperature=1070.594 | | Etotal =709.807 grad(E)=58.094 E(BOND)=199.519 E(ANGL)=357.494 | | E(IMPR)=55.237 E(VDW )=19.825 E(CDIH)=62.315 E(NOE )=15.417 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1552.380 E(kin)=767.807 temperature=957.566 | | Etotal =784.573 grad(E)=57.035 E(BOND)=236.592 E(ANGL)=374.745 | | E(IMPR)=83.630 E(VDW )=19.870 E(CDIH)=47.818 E(NOE )=21.918 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1577.627 E(kin)=801.699 temperature=999.834 | | Etotal =775.929 grad(E)=61.570 E(BOND)=240.209 E(ANGL)=367.431 | | E(IMPR)=80.705 E(VDW )=20.802 E(CDIH)=51.870 E(NOE )=14.912 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1589.147 E(kin)=805.316 temperature=1004.345 | | Etotal =783.831 grad(E)=60.138 E(BOND)=241.956 E(ANGL)=362.970 | | E(IMPR)=84.065 E(VDW )=20.902 E(CDIH)=47.368 E(NOE )=26.571 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1556.780 E(kin)=788.060 temperature=982.825 | | Etotal =768.719 grad(E)=60.262 E(BOND)=231.762 E(ANGL)=354.825 | | E(IMPR)=86.690 E(VDW )=22.470 E(CDIH)=44.588 E(NOE )=28.385 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1558.575 E(kin)=789.481 temperature=984.597 | | Etotal =769.093 grad(E)=60.446 E(BOND)=248.420 E(ANGL)=357.094 | | E(IMPR)=74.524 E(VDW )=23.394 E(CDIH)=37.853 E(NOE )=27.807 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1623.399 E(kin)=800.132 temperature=997.880 | | Etotal =823.267 grad(E)=60.698 E(BOND)=218.203 E(ANGL)=418.664 | | E(IMPR)=75.532 E(VDW )=25.536 E(CDIH)=58.056 E(NOE )=27.275 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1599.826 E(kin)=794.998 temperature=991.477 | | Etotal =804.828 grad(E)=59.749 E(BOND)=236.922 E(ANGL)=389.299 | | E(IMPR)=83.831 E(VDW )=26.271 E(CDIH)=48.797 E(NOE )=19.708 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1590.891 E(kin)=828.742 temperature=1033.562 | | Etotal =762.149 grad(E)=59.972 E(BOND)=233.239 E(ANGL)=343.491 | | E(IMPR)=85.501 E(VDW )=27.023 E(CDIH)=50.371 E(NOE )=22.524 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1580.621 E(kin)=804.255 temperature=1003.022 | | Etotal =776.366 grad(E)=61.323 E(BOND)=226.394 E(ANGL)=369.361 | | E(IMPR)=82.678 E(VDW )=25.714 E(CDIH)=48.516 E(NOE )=23.703 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1570.078 E(kin)=847.784 temperature=1057.310 | | Etotal =722.294 grad(E)=57.936 E(BOND)=210.225 E(ANGL)=364.597 | | E(IMPR)=60.355 E(VDW )=27.753 E(CDIH)=44.245 E(NOE )=15.119 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1575.444 E(kin)=803.846 temperature=1002.512 | | Etotal =771.598 grad(E)=59.508 E(BOND)=244.442 E(ANGL)=366.003 | | E(IMPR)=79.493 E(VDW )=29.230 E(CDIH)=32.049 E(NOE )=20.381 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1574.438 E(kin)=797.711 temperature=994.861 | | Etotal =776.727 grad(E)=57.375 E(BOND)=198.676 E(ANGL)=378.882 | | E(IMPR)=98.299 E(VDW )=28.802 E(CDIH)=49.007 E(NOE )=23.061 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1620.613 E(kin)=791.497 temperature=987.111 | | Etotal =829.116 grad(E)=64.313 E(BOND)=251.085 E(ANGL)=413.837 | | E(IMPR)=73.880 E(VDW )=27.659 E(CDIH)=34.285 E(NOE )=28.370 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1551.403 E(kin)=835.786 temperature=1042.346 | | Etotal =715.617 grad(E)=57.863 E(BOND)=198.103 E(ANGL)=336.341 | | E(IMPR)=91.961 E(VDW )=27.862 E(CDIH)=39.433 E(NOE )=21.917 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1564.879 E(kin)=804.850 temperature=1003.764 | | Etotal =760.029 grad(E)=61.912 E(BOND)=230.738 E(ANGL)=352.118 | | E(IMPR)=74.265 E(VDW )=27.441 E(CDIH)=42.772 E(NOE )=32.696 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1565.961 E(kin)=779.928 temperature=972.682 | | Etotal =786.034 grad(E)=61.914 E(BOND)=254.263 E(ANGL)=372.526 | | E(IMPR)=66.743 E(VDW )=26.791 E(CDIH)=39.992 E(NOE )=25.720 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1575.461 E(kin)=812.581 temperature=1013.406 | | Etotal =762.880 grad(E)=62.090 E(BOND)=271.375 E(ANGL)=330.692 | | E(IMPR)=75.846 E(VDW )=26.192 E(CDIH)=37.247 E(NOE )=21.527 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1624.044 E(kin)=814.158 temperature=1015.373 | | Etotal =809.886 grad(E)=63.827 E(BOND)=219.642 E(ANGL)=412.855 | | E(IMPR)=90.259 E(VDW )=27.943 E(CDIH)=39.155 E(NOE )=20.032 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1591.237 E(kin)=761.419 temperature=949.600 | | Etotal =829.818 grad(E)=64.498 E(BOND)=245.238 E(ANGL)=392.363 | | E(IMPR)=111.917 E(VDW )=29.024 E(CDIH)=29.022 E(NOE )=22.253 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1560.297 E(kin)=811.981 temperature=1012.658 | | Etotal =748.315 grad(E)=61.839 E(BOND)=205.610 E(ANGL)=367.246 | | E(IMPR)=92.359 E(VDW )=27.237 E(CDIH)=35.730 E(NOE )=20.133 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1579.291 E(kin)=852.666 temperature=1063.397 | | Etotal =726.625 grad(E)=60.783 E(BOND)=249.138 E(ANGL)=327.328 | | E(IMPR)=70.376 E(VDW )=28.080 E(CDIH)=30.751 E(NOE )=20.951 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1574.832 E(kin)=784.116 temperature=977.907 | | Etotal =790.715 grad(E)=66.540 E(BOND)=299.307 E(ANGL)=353.071 | | E(IMPR)=57.316 E(VDW )=26.923 E(CDIH)=34.229 E(NOE )=19.869 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1569.225 E(kin)=772.369 temperature=963.256 | | Etotal =796.856 grad(E)=61.507 E(BOND)=222.096 E(ANGL)=424.121 | | E(IMPR)=75.331 E(VDW )=23.616 E(CDIH)=36.866 E(NOE )=14.825 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1563.029 E(kin)=878.507 temperature=1095.626 | | Etotal =684.522 grad(E)=58.997 E(BOND)=207.165 E(ANGL)=307.862 | | E(IMPR)=78.820 E(VDW )=19.734 E(CDIH)=41.234 E(NOE )=29.708 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1570.874 E(kin)=825.391 temperature=1029.382 | | Etotal =745.483 grad(E)=61.560 E(BOND)=230.343 E(ANGL)=344.469 | | E(IMPR)=83.207 E(VDW )=18.787 E(CDIH)=50.659 E(NOE )=18.017 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1579.551 E(kin)=778.915 temperature=971.420 | | Etotal =800.636 grad(E)=64.278 E(BOND)=255.206 E(ANGL)=385.692 | | E(IMPR)=81.892 E(VDW )=19.323 E(CDIH)=44.246 E(NOE )=14.277 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1549.164 E(kin)=813.816 temperature=1014.947 | | Etotal =735.348 grad(E)=59.833 E(BOND)=225.285 E(ANGL)=362.301 | | E(IMPR)=77.202 E(VDW )=19.824 E(CDIH)=40.422 E(NOE )=10.313 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1552.354 E(kin)=790.747 temperature=986.176 | | Etotal =761.608 grad(E)=62.583 E(BOND)=222.504 E(ANGL)=382.427 | | E(IMPR)=75.078 E(VDW )=16.948 E(CDIH)=37.719 E(NOE )=26.932 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1575.306 E(kin)=785.873 temperature=980.097 | | Etotal =789.433 grad(E)=64.214 E(BOND)=254.174 E(ANGL)=369.851 | | E(IMPR)=84.956 E(VDW )=15.804 E(CDIH)=48.033 E(NOE )=16.614 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1569.858 E(kin)=818.505 temperature=1020.794 | | Etotal =751.352 grad(E)=59.731 E(BOND)=229.478 E(ANGL)=356.752 | | E(IMPR)=57.117 E(VDW )=16.604 E(CDIH)=58.285 E(NOE )=33.116 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1601.067 E(kin)=771.412 temperature=962.062 | | Etotal =829.656 grad(E)=64.963 E(BOND)=271.081 E(ANGL)=357.923 | | E(IMPR)=80.656 E(VDW )=17.281 E(CDIH)=63.969 E(NOE )=38.747 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1605.399 E(kin)=794.752 temperature=991.171 | | Etotal =810.647 grad(E)=63.355 E(BOND)=276.874 E(ANGL)=360.856 | | E(IMPR)=68.853 E(VDW )=17.845 E(CDIH)=47.246 E(NOE )=38.974 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1610.467 E(kin)=831.097 temperature=1036.499 | | Etotal =779.369 grad(E)=60.600 E(BOND)=237.094 E(ANGL)=370.000 | | E(IMPR)=87.734 E(VDW )=16.053 E(CDIH)=38.363 E(NOE )=30.124 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1611.036 E(kin)=775.195 temperature=966.781 | | Etotal =835.841 grad(E)=64.979 E(BOND)=227.611 E(ANGL)=415.626 | | E(IMPR)=104.155 E(VDW )=16.281 E(CDIH)=40.780 E(NOE )=31.389 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1565.993 E(kin)=792.519 temperature=988.386 | | Etotal =773.474 grad(E)=64.815 E(BOND)=256.985 E(ANGL)=337.890 | | E(IMPR)=86.545 E(VDW )=15.925 E(CDIH)=47.172 E(NOE )=28.958 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1621.236 E(kin)=801.127 temperature=999.121 | | Etotal =820.109 grad(E)=63.788 E(BOND)=250.749 E(ANGL)=384.160 | | E(IMPR)=77.532 E(VDW )=15.232 E(CDIH)=62.070 E(NOE )=30.366 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1650.915 E(kin)=793.887 temperature=990.092 | | Etotal =857.028 grad(E)=63.311 E(BOND)=250.850 E(ANGL)=400.532 | | E(IMPR)=91.479 E(VDW )=16.993 E(CDIH)=76.328 E(NOE )=20.847 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1633.643 E(kin)=824.273 temperature=1027.988 | | Etotal =809.370 grad(E)=64.240 E(BOND)=248.881 E(ANGL)=386.456 | | E(IMPR)=85.517 E(VDW )=15.928 E(CDIH)=51.800 E(NOE )=20.789 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1617.996 E(kin)=804.144 temperature=1002.884 | | Etotal =813.852 grad(E)=65.663 E(BOND)=276.390 E(ANGL)=382.186 | | E(IMPR)=68.746 E(VDW )=14.227 E(CDIH)=49.913 E(NOE )=22.390 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1615.124 E(kin)=789.291 temperature=984.360 | | Etotal =825.833 grad(E)=65.009 E(BOND)=212.469 E(ANGL)=403.678 | | E(IMPR)=97.810 E(VDW )=13.371 E(CDIH)=66.255 E(NOE )=32.250 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1647.160 E(kin)=802.463 temperature=1000.787 | | Etotal =844.697 grad(E)=64.248 E(BOND)=249.155 E(ANGL)=428.563 | | E(IMPR)=81.371 E(VDW )=15.530 E(CDIH)=52.130 E(NOE )=17.949 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1615.381 E(kin)=824.539 temperature=1028.319 | | Etotal =790.842 grad(E)=62.636 E(BOND)=253.034 E(ANGL)=357.460 | | E(IMPR)=80.398 E(VDW )=16.054 E(CDIH)=47.898 E(NOE )=35.998 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1613.139 E(kin)=779.567 temperature=972.233 | | Etotal =833.572 grad(E)=67.207 E(BOND)=268.171 E(ANGL)=371.081 | | E(IMPR)=81.695 E(VDW )=17.699 E(CDIH)=61.494 E(NOE )=33.431 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1618.320 E(kin)=834.073 temperature=1040.209 | | Etotal =784.247 grad(E)=65.779 E(BOND)=274.692 E(ANGL)=343.511 | | E(IMPR)=61.566 E(VDW )=18.182 E(CDIH)=63.800 E(NOE )=22.497 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1613.910 E(kin)=832.951 temperature=1038.811 | | Etotal =780.958 grad(E)=61.117 E(BOND)=232.851 E(ANGL)=383.913 | | E(IMPR)=64.027 E(VDW )=19.250 E(CDIH)=54.856 E(NOE )=26.061 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1642.248 E(kin)=785.477 temperature=979.604 | | Etotal =856.771 grad(E)=68.841 E(BOND)=292.059 E(ANGL)=368.338 | | E(IMPR)=105.666 E(VDW )=18.352 E(CDIH)=48.848 E(NOE )=23.508 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1609.545 E(kin)=785.333 temperature=979.423 | | Etotal =824.213 grad(E)=63.811 E(BOND)=255.001 E(ANGL)=403.996 | | E(IMPR)=93.718 E(VDW )=16.366 E(CDIH)=43.933 E(NOE )=11.198 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1633.465 E(kin)=836.840 temperature=1043.661 | | Etotal =796.625 grad(E)=62.539 E(BOND)=263.175 E(ANGL)=363.645 | | E(IMPR)=91.766 E(VDW )=16.488 E(CDIH)=48.689 E(NOE )=12.863 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1596.056 E(kin)=773.847 temperature=965.099 | | Etotal =822.209 grad(E)=66.763 E(BOND)=271.211 E(ANGL)=380.365 | | E(IMPR)=79.531 E(VDW )=16.767 E(CDIH)=52.613 E(NOE )=21.721 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1609.426 E(kin)=806.745 temperature=1006.128 | | Etotal =802.680 grad(E)=66.871 E(BOND)=239.332 E(ANGL)=377.604 | | E(IMPR)=93.155 E(VDW )=19.898 E(CDIH)=62.051 E(NOE )=10.641 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1640.184 E(kin)=853.270 temperature=1064.151 | | Etotal =786.914 grad(E)=62.904 E(BOND)=244.649 E(ANGL)=356.082 | | E(IMPR)=88.422 E(VDW )=21.276 E(CDIH)=54.451 E(NOE )=22.034 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1611.746 E(kin)=802.836 temperature=1001.252 | | Etotal =808.910 grad(E)=65.122 E(BOND)=283.077 E(ANGL)=354.092 | | E(IMPR)=71.802 E(VDW )=20.585 E(CDIH)=54.887 E(NOE )=24.467 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1609.916 E(kin)=821.303 temperature=1024.283 | | Etotal =788.613 grad(E)=64.873 E(BOND)=247.838 E(ANGL)=374.211 | | E(IMPR)=74.131 E(VDW )=21.399 E(CDIH)=44.550 E(NOE )=26.483 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1608.142 E(kin)=837.689 temperature=1044.720 | | Etotal =770.453 grad(E)=63.715 E(BOND)=257.400 E(ANGL)=359.100 | | E(IMPR)=76.689 E(VDW )=20.413 E(CDIH)=43.545 E(NOE )=13.306 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1626.352 E(kin)=803.591 temperature=1002.195 | | Etotal =822.761 grad(E)=66.191 E(BOND)=260.891 E(ANGL)=412.188 | | E(IMPR)=76.490 E(VDW )=20.491 E(CDIH)=39.385 E(NOE )=13.315 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1595.681 E(kin)=800.886 temperature=998.821 | | Etotal =794.795 grad(E)=65.395 E(BOND)=262.689 E(ANGL)=384.302 | | E(IMPR)=63.798 E(VDW )=19.760 E(CDIH)=42.609 E(NOE )=21.636 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1552.747 E(kin)=828.590 temperature=1033.372 | | Etotal =724.157 grad(E)=63.359 E(BOND)=258.950 E(ANGL)=330.385 | | E(IMPR)=61.647 E(VDW )=17.885 E(CDIH)=39.935 E(NOE )=15.355 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1568.138 E(kin)=794.359 temperature=990.680 | | Etotal =773.780 grad(E)=64.853 E(BOND)=257.989 E(ANGL)=376.799 | | E(IMPR)=77.419 E(VDW )=18.808 E(CDIH)=32.606 E(NOE )=10.159 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1575.049 E(kin)=796.543 temperature=993.405 | | Etotal =778.506 grad(E)=65.364 E(BOND)=269.152 E(ANGL)=354.593 | | E(IMPR)=84.051 E(VDW )=18.406 E(CDIH)=30.979 E(NOE )=21.324 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1602.768 E(kin)=751.016 temperature=936.626 | | Etotal =851.751 grad(E)=66.476 E(BOND)=276.024 E(ANGL)=437.823 | | E(IMPR)=55.386 E(VDW )=20.666 E(CDIH)=38.231 E(NOE )=23.622 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1573.178 E(kin)=814.469 temperature=1015.760 | | Etotal =758.710 grad(E)=63.086 E(BOND)=251.587 E(ANGL)=357.058 | | E(IMPR)=71.282 E(VDW )=22.040 E(CDIH)=43.688 E(NOE )=13.055 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1594.005 E(kin)=786.588 temperature=980.989 | | Etotal =807.417 grad(E)=64.499 E(BOND)=265.663 E(ANGL)=382.508 | | E(IMPR)=83.556 E(VDW )=23.538 E(CDIH)=34.174 E(NOE )=17.978 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1590.135 E(kin)=804.269 temperature=1003.040 | | Etotal =785.866 grad(E)=66.335 E(BOND)=251.800 E(ANGL)=372.806 | | E(IMPR)=97.433 E(VDW )=22.238 E(CDIH)=19.137 E(NOE )=22.453 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1596.699 E(kin)=782.606 temperature=976.022 | | Etotal =814.094 grad(E)=65.454 E(BOND)=275.361 E(ANGL)=385.869 | | E(IMPR)=99.780 E(VDW )=19.582 E(CDIH)=15.724 E(NOE )=17.778 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1607.272 E(kin)=810.845 temperature=1011.241 | | Etotal =796.428 grad(E)=67.041 E(BOND)=255.823 E(ANGL)=386.642 | | E(IMPR)=94.023 E(VDW )=18.363 E(CDIH)=22.659 E(NOE )=18.917 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1586.976 E(kin)=788.627 temperature=983.532 | | Etotal =798.349 grad(E)=66.758 E(BOND)=276.075 E(ANGL)=361.586 | | E(IMPR)=69.579 E(VDW )=19.197 E(CDIH)=41.432 E(NOE )=30.480 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1597.738 E(kin)=792.255 temperature=988.056 | | Etotal =805.483 grad(E)=63.939 E(BOND)=261.139 E(ANGL)=379.963 | | E(IMPR)=78.516 E(VDW )=19.755 E(CDIH)=45.299 E(NOE )=20.811 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1585.512 E(kin)=811.051 temperature=1011.498 | | Etotal =774.461 grad(E)=62.566 E(BOND)=212.105 E(ANGL)=403.962 | | E(IMPR)=87.892 E(VDW )=21.460 E(CDIH)=29.326 E(NOE )=19.715 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1608.855 E(kin)=802.376 temperature=1000.679 | | Etotal =806.478 grad(E)=65.950 E(BOND)=263.580 E(ANGL)=379.505 | | E(IMPR)=90.336 E(VDW )=24.191 E(CDIH)=29.728 E(NOE )=19.138 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1599.261 E(kin)=800.493 temperature=998.330 | | Etotal =798.768 grad(E)=64.614 E(BOND)=244.468 E(ANGL)=385.189 | | E(IMPR)=93.315 E(VDW )=25.164 E(CDIH)=36.840 E(NOE )=13.791 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1631.215 E(kin)=818.853 temperature=1021.228 | | Etotal =812.362 grad(E)=65.070 E(BOND)=275.887 E(ANGL)=374.633 | | E(IMPR)=78.476 E(VDW )=25.194 E(CDIH)=45.742 E(NOE )=12.430 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1613.867 E(kin)=817.766 temperature=1019.872 | | Etotal =796.102 grad(E)=63.642 E(BOND)=266.223 E(ANGL)=366.907 | | E(IMPR)=69.874 E(VDW )=23.757 E(CDIH)=55.791 E(NOE )=13.550 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1606.309 E(kin)=796.343 temperature=993.155 | | Etotal =809.966 grad(E)=63.257 E(BOND)=249.207 E(ANGL)=389.746 | | E(IMPR)=78.543 E(VDW )=23.494 E(CDIH)=54.937 E(NOE )=14.039 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1604.532 E(kin)=810.023 temperature=1010.216 | | Etotal =794.509 grad(E)=63.955 E(BOND)=263.850 E(ANGL)=376.910 | | E(IMPR)=62.739 E(VDW )=23.386 E(CDIH)=48.450 E(NOE )=19.174 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1611.860 E(kin)=823.193 temperature=1026.641 | | Etotal =788.667 grad(E)=63.188 E(BOND)=283.536 E(ANGL)=329.271 | | E(IMPR)=82.991 E(VDW )=21.048 E(CDIH)=43.500 E(NOE )=28.321 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1604.455 E(kin)=785.435 temperature=979.552 | | Etotal =819.019 grad(E)=65.514 E(BOND)=278.087 E(ANGL)=373.118 | | E(IMPR)=78.089 E(VDW )=18.215 E(CDIH)=45.294 E(NOE )=26.216 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1611.087 E(kin)=763.338 temperature=951.993 | | Etotal =847.750 grad(E)=66.930 E(BOND)=264.322 E(ANGL)=412.841 | | E(IMPR)=82.636 E(VDW )=16.314 E(CDIH)=53.121 E(NOE )=18.516 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1608.573 E(kin)=816.353 temperature=1018.111 | | Etotal =792.220 grad(E)=63.195 E(BOND)=239.120 E(ANGL)=392.093 | | E(IMPR)=77.494 E(VDW )=15.299 E(CDIH)=52.636 E(NOE )=15.579 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1589.633 E(kin)=815.278 temperature=1016.769 | | Etotal =774.356 grad(E)=63.893 E(BOND)=251.466 E(ANGL)=363.124 | | E(IMPR)=65.860 E(VDW )=16.071 E(CDIH)=51.959 E(NOE )=25.875 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1600.298 E(kin)=790.998 temperature=986.489 | | Etotal =809.299 grad(E)=66.341 E(BOND)=266.570 E(ANGL)=391.719 | | E(IMPR)=60.739 E(VDW )=16.032 E(CDIH)=49.827 E(NOE )=24.412 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1603.384 E(kin)=775.979 temperature=967.758 | | Etotal =827.404 grad(E)=65.201 E(BOND)=269.788 E(ANGL)=410.055 | | E(IMPR)=83.709 E(VDW )=15.057 E(CDIH)=37.120 E(NOE )=11.676 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1584.834 E(kin)=770.497 temperature=960.922 | | Etotal =814.337 grad(E)=66.114 E(BOND)=286.737 E(ANGL)=387.613 | | E(IMPR)=68.305 E(VDW )=15.637 E(CDIH)=42.953 E(NOE )=13.091 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1604.317 E(kin)=774.551 temperature=965.977 | | Etotal =829.766 grad(E)=65.076 E(BOND)=242.024 E(ANGL)=442.174 | | E(IMPR)=77.799 E(VDW )=18.404 E(CDIH)=34.044 E(NOE )=15.320 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1605.268 E(kin)=829.951 temperature=1035.069 | | Etotal =775.317 grad(E)=63.444 E(BOND)=249.430 E(ANGL)=367.036 | | E(IMPR)=88.551 E(VDW )=22.829 E(CDIH)=32.170 E(NOE )=15.301 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1599.224 E(kin)=791.754 temperature=987.432 | | Etotal =807.470 grad(E)=63.960 E(BOND)=260.214 E(ANGL)=397.813 | | E(IMPR)=80.130 E(VDW )=25.816 E(CDIH)=33.375 E(NOE )=10.123 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1619.544 E(kin)=822.668 temperature=1025.986 | | Etotal =796.877 grad(E)=66.972 E(BOND)=272.301 E(ANGL)=374.448 | | E(IMPR)=81.675 E(VDW )=24.295 E(CDIH)=38.331 E(NOE )=5.826 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1603.443 E(kin)=794.075 temperature=990.327 | | Etotal =809.367 grad(E)=67.417 E(BOND)=268.683 E(ANGL)=390.435 | | E(IMPR)=79.829 E(VDW )=23.556 E(CDIH)=30.632 E(NOE )=16.231 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1604.843 E(kin)=815.193 temperature=1016.663 | | Etotal =789.650 grad(E)=64.068 E(BOND)=282.661 E(ANGL)=369.705 | | E(IMPR)=66.235 E(VDW )=22.208 E(CDIH)=30.147 E(NOE )=18.695 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1590.214 E(kin)=747.249 temperature=931.928 | | Etotal =842.965 grad(E)=68.100 E(BOND)=297.078 E(ANGL)=401.517 | | E(IMPR)=65.596 E(VDW )=22.681 E(CDIH)=36.696 E(NOE )=19.398 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1620.349 E(kin)=778.870 temperature=971.364 | | Etotal =841.479 grad(E)=68.820 E(BOND)=311.188 E(ANGL)=358.247 | | E(IMPR)=94.393 E(VDW )=24.444 E(CDIH)=41.457 E(NOE )=11.750 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1617.328 E(kin)=822.059 temperature=1025.226 | | Etotal =795.270 grad(E)=65.681 E(BOND)=257.476 E(ANGL)=382.693 | | E(IMPR)=89.972 E(VDW )=25.804 E(CDIH)=26.986 E(NOE )=12.338 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1611.074 E(kin)=807.527 temperature=1007.103 | | Etotal =803.547 grad(E)=67.954 E(BOND)=304.815 E(ANGL)=342.649 | | E(IMPR)=84.281 E(VDW )=23.138 E(CDIH)=31.918 E(NOE )=16.744 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1641.584 E(kin)=798.624 temperature=996.000 | | Etotal =842.960 grad(E)=66.081 E(BOND)=277.353 E(ANGL)=399.839 | | E(IMPR)=92.823 E(VDW )=21.334 E(CDIH)=34.486 E(NOE )=17.125 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1619.336 E(kin)=835.197 temperature=1041.611 | | Etotal =784.139 grad(E)=65.909 E(BOND)=279.946 E(ANGL)=331.926 | | E(IMPR)=102.026 E(VDW )=18.856 E(CDIH)=28.415 E(NOE )=22.969 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1614.530 E(kin)=777.946 temperature=970.212 | | Etotal =836.583 grad(E)=67.660 E(BOND)=266.084 E(ANGL)=397.076 | | E(IMPR)=107.578 E(VDW )=17.137 E(CDIH)=25.576 E(NOE )=23.132 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1616.216 E(kin)=809.851 temperature=1010.001 | | Etotal =806.365 grad(E)=65.096 E(BOND)=241.585 E(ANGL)=400.057 | | E(IMPR)=99.766 E(VDW )=17.578 E(CDIH)=25.581 E(NOE )=21.797 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1618.949 E(kin)=794.327 temperature=990.640 | | Etotal =824.622 grad(E)=68.288 E(BOND)=277.890 E(ANGL)=385.715 | | E(IMPR)=92.382 E(VDW )=18.296 E(CDIH)=31.393 E(NOE )=18.947 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1612.199 E(kin)=853.046 temperature=1063.871 | | Etotal =759.154 grad(E)=60.211 E(BOND)=240.281 E(ANGL)=357.603 | | E(IMPR)=87.289 E(VDW )=20.064 E(CDIH)=32.533 E(NOE )=21.383 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1617.962 E(kin)=823.677 temperature=1027.245 | | Etotal =794.285 grad(E)=65.378 E(BOND)=268.072 E(ANGL)=363.038 | | E(IMPR)=83.525 E(VDW )=19.292 E(CDIH)=41.715 E(NOE )=18.644 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1604.451 E(kin)=792.706 temperature=988.619 | | Etotal =811.745 grad(E)=70.893 E(BOND)=285.853 E(ANGL)=381.715 | | E(IMPR)=78.622 E(VDW )=18.262 E(CDIH)=29.882 E(NOE )=17.411 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1613.940 E(kin)=809.751 temperature=1009.876 | | Etotal =804.190 grad(E)=66.926 E(BOND)=279.839 E(ANGL)=374.575 | | E(IMPR)=83.956 E(VDW )=18.884 E(CDIH)=31.850 E(NOE )=15.086 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1596.964 E(kin)=794.948 temperature=991.415 | | Etotal =802.016 grad(E)=68.662 E(BOND)=281.682 E(ANGL)=357.400 | | E(IMPR)=92.690 E(VDW )=17.802 E(CDIH)=28.290 E(NOE )=24.153 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1600.979 E(kin)=770.847 temperature=961.358 | | Etotal =830.132 grad(E)=67.834 E(BOND)=280.150 E(ANGL)=397.564 | | E(IMPR)=87.525 E(VDW )=17.169 E(CDIH)=36.291 E(NOE )=11.432 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1622.919 E(kin)=770.197 temperature=960.547 | | Etotal =852.722 grad(E)=69.599 E(BOND)=311.592 E(ANGL)=392.237 | | E(IMPR)=74.874 E(VDW )=16.899 E(CDIH)=42.699 E(NOE )=14.421 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1601.484 E(kin)=781.662 temperature=974.845 | | Etotal =819.822 grad(E)=66.965 E(BOND)=280.265 E(ANGL)=375.263 | | E(IMPR)=75.363 E(VDW )=17.495 E(CDIH)=46.458 E(NOE )=24.979 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1597.970 E(kin)=796.542 temperature=993.403 | | Etotal =801.428 grad(E)=67.713 E(BOND)=251.075 E(ANGL)=377.832 | | E(IMPR)=82.179 E(VDW )=16.933 E(CDIH)=48.439 E(NOE )=24.970 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1592.359 E(kin)=810.704 temperature=1011.066 | | Etotal =781.655 grad(E)=66.014 E(BOND)=276.974 E(ANGL)=342.476 | | E(IMPR)=83.650 E(VDW )=16.449 E(CDIH)=48.390 E(NOE )=13.716 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1572.131 E(kin)=819.014 temperature=1021.429 | | Etotal =753.116 grad(E)=64.618 E(BOND)=246.882 E(ANGL)=369.797 | | E(IMPR)=59.851 E(VDW )=15.549 E(CDIH)=41.729 E(NOE )=19.308 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1607.863 E(kin)=802.485 temperature=1000.814 | | Etotal =805.378 grad(E)=67.134 E(BOND)=288.240 E(ANGL)=335.925 | | E(IMPR)=96.351 E(VDW )=14.830 E(CDIH)=51.053 E(NOE )=18.979 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1627.918 E(kin)=869.864 temperature=1084.846 | | Etotal =758.055 grad(E)=64.465 E(BOND)=242.145 E(ANGL)=352.623 | | E(IMPR)=87.261 E(VDW )=15.439 E(CDIH)=38.421 E(NOE )=22.165 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1618.902 E(kin)=800.149 temperature=997.902 | | Etotal =818.753 grad(E)=67.163 E(BOND)=289.436 E(ANGL)=357.111 | | E(IMPR)=92.347 E(VDW )=15.992 E(CDIH)=44.173 E(NOE )=19.694 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1610.320 E(kin)=802.719 temperature=1001.107 | | Etotal =807.601 grad(E)=65.412 E(BOND)=254.994 E(ANGL)=395.724 | | E(IMPR)=81.702 E(VDW )=16.958 E(CDIH)=45.716 E(NOE )=12.508 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1619.051 E(kin)=825.786 temperature=1029.875 | | Etotal =793.265 grad(E)=64.273 E(BOND)=260.494 E(ANGL)=358.472 | | E(IMPR)=95.082 E(VDW )=17.625 E(CDIH)=42.621 E(NOE )=18.970 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1595.690 E(kin)=846.606 temperature=1055.840 | | Etotal =749.084 grad(E)=62.352 E(BOND)=238.227 E(ANGL)=355.904 | | E(IMPR)=76.926 E(VDW )=18.857 E(CDIH)=44.650 E(NOE )=14.521 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1660.080 E(kin)=764.709 temperature=953.703 | | Etotal =895.371 grad(E)=66.831 E(BOND)=287.141 E(ANGL)=411.507 | | E(IMPR)=85.068 E(VDW )=20.573 E(CDIH)=58.306 E(NOE )=32.776 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1655.693 E(kin)=813.287 temperature=1014.287 | | Etotal =842.406 grad(E)=65.666 E(BOND)=288.389 E(ANGL)=372.681 | | E(IMPR)=95.907 E(VDW )=20.273 E(CDIH)=41.992 E(NOE )=23.164 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1593.507 E(kin)=783.572 temperature=977.228 | | Etotal =809.935 grad(E)=65.250 E(BOND)=277.777 E(ANGL)=361.959 | | E(IMPR)=84.350 E(VDW )=16.819 E(CDIH)=48.123 E(NOE )=20.907 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1623.964 E(kin)=792.360 temperature=988.188 | | Etotal =831.604 grad(E)=64.062 E(BOND)=259.741 E(ANGL)=407.840 | | E(IMPR)=72.132 E(VDW )=15.047 E(CDIH)=59.704 E(NOE )=17.141 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1603.810 E(kin)=804.106 temperature=1002.837 | | Etotal =799.703 grad(E)=62.618 E(BOND)=264.268 E(ANGL)=358.304 | | E(IMPR)=82.450 E(VDW )=15.071 E(CDIH)=58.490 E(NOE )=21.121 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1639.017 E(kin)=777.093 temperature=969.147 | | Etotal =861.924 grad(E)=67.609 E(BOND)=268.032 E(ANGL)=430.132 | | E(IMPR)=80.442 E(VDW )=16.580 E(CDIH)=55.591 E(NOE )=11.147 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1635.557 E(kin)=787.584 temperature=982.231 | | Etotal =847.973 grad(E)=66.620 E(BOND)=263.978 E(ANGL)=412.362 | | E(IMPR)=83.324 E(VDW )=17.230 E(CDIH)=49.396 E(NOE )=21.683 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1619.141 E(kin)=798.269 temperature=995.557 | | Etotal =820.872 grad(E)=64.679 E(BOND)=241.975 E(ANGL)=413.831 | | E(IMPR)=81.921 E(VDW )=17.991 E(CDIH)=48.710 E(NOE )=16.444 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1622.343 E(kin)=823.957 temperature=1027.594 | | Etotal =798.386 grad(E)=65.650 E(BOND)=272.266 E(ANGL)=382.540 | | E(IMPR)=67.096 E(VDW )=17.788 E(CDIH)=40.430 E(NOE )=18.265 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1624.510 E(kin)=797.665 temperature=994.804 | | Etotal =826.845 grad(E)=64.149 E(BOND)=244.995 E(ANGL)=405.567 | | E(IMPR)=80.456 E(VDW )=19.263 E(CDIH)=61.487 E(NOE )=15.077 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1624.628 E(kin)=778.541 temperature=970.953 | | Etotal =846.087 grad(E)=67.852 E(BOND)=270.851 E(ANGL)=403.035 | | E(IMPR)=79.514 E(VDW )=19.229 E(CDIH)=47.839 E(NOE )=25.617 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1622.963 E(kin)=803.227 temperature=1001.741 | | Etotal =819.736 grad(E)=67.878 E(BOND)=275.050 E(ANGL)=389.100 | | E(IMPR)=77.617 E(VDW )=19.179 E(CDIH)=39.886 E(NOE )=18.903 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1595.946 E(kin)=814.978 temperature=1016.396 | | Etotal =780.968 grad(E)=66.355 E(BOND)=274.700 E(ANGL)=348.845 | | E(IMPR)=84.295 E(VDW )=17.131 E(CDIH)=29.900 E(NOE )=26.098 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1584.858 E(kin)=792.891 temperature=988.849 | | Etotal =791.967 grad(E)=62.122 E(BOND)=255.957 E(ANGL)=364.650 | | E(IMPR)=81.168 E(VDW )=16.475 E(CDIH)=35.788 E(NOE )=37.930 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1595.769 E(kin)=793.356 temperature=989.430 | | Etotal =802.413 grad(E)=65.400 E(BOND)=238.105 E(ANGL)=415.542 | | E(IMPR)=78.862 E(VDW )=16.219 E(CDIH)=31.302 E(NOE )=22.383 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1560.726 E(kin)=815.207 temperature=1016.681 | | Etotal =745.519 grad(E)=63.719 E(BOND)=250.107 E(ANGL)=375.641 | | E(IMPR)=66.919 E(VDW )=15.892 E(CDIH)=24.320 E(NOE )=12.640 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1588.689 E(kin)=785.949 temperature=980.192 | | Etotal =802.740 grad(E)=65.612 E(BOND)=268.551 E(ANGL)=387.515 | | E(IMPR)=79.174 E(VDW )=15.330 E(CDIH)=32.828 E(NOE )=19.342 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1592.965 E(kin)=771.215 temperature=961.817 | | Etotal =821.750 grad(E)=66.823 E(BOND)=292.318 E(ANGL)=372.846 | | E(IMPR)=90.144 E(VDW )=15.406 E(CDIH)=32.191 E(NOE )=18.845 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1614.984 E(kin)=806.031 temperature=1005.238 | | Etotal =808.953 grad(E)=66.726 E(BOND)=285.312 E(ANGL)=364.390 | | E(IMPR)=100.035 E(VDW )=17.912 E(CDIH)=33.101 E(NOE )=8.202 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1618.760 E(kin)=817.128 temperature=1019.077 | | Etotal =801.632 grad(E)=66.859 E(BOND)=275.805 E(ANGL)=370.945 | | E(IMPR)=85.180 E(VDW )=18.690 E(CDIH)=30.198 E(NOE )=20.815 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1600.293 E(kin)=804.802 temperature=1003.704 | | Etotal =795.491 grad(E)=64.512 E(BOND)=264.731 E(ANGL)=365.561 | | E(IMPR)=92.018 E(VDW )=19.634 E(CDIH)=35.832 E(NOE )=17.716 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1586.562 E(kin)=806.445 temperature=1005.754 | | Etotal =780.117 grad(E)=63.452 E(BOND)=255.345 E(ANGL)=365.069 | | E(IMPR)=84.719 E(VDW )=21.420 E(CDIH)=39.750 E(NOE )=13.813 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1606.112 E(kin)=804.959 temperature=1003.900 | | Etotal =801.153 grad(E)=63.673 E(BOND)=259.667 E(ANGL)=390.266 | | E(IMPR)=68.687 E(VDW )=21.207 E(CDIH)=41.469 E(NOE )=19.857 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1620.941 E(kin)=859.257 temperature=1071.618 | | Etotal =761.684 grad(E)=63.245 E(BOND)=236.614 E(ANGL)=349.031 | | E(IMPR)=97.025 E(VDW )=19.627 E(CDIH)=36.539 E(NOE )=22.848 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1616.813 E(kin)=821.847 temperature=1024.962 | | Etotal =794.966 grad(E)=64.903 E(BOND)=253.951 E(ANGL)=376.292 | | E(IMPR)=100.606 E(VDW )=17.389 E(CDIH)=29.740 E(NOE )=16.988 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1603.733 E(kin)=834.305 temperature=1040.499 | | Etotal =769.428 grad(E)=65.992 E(BOND)=250.526 E(ANGL)=380.972 | | E(IMPR)=65.726 E(VDW )=19.019 E(CDIH)=30.768 E(NOE )=22.417 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1590.198 E(kin)=776.323 temperature=968.187 | | Etotal =813.875 grad(E)=67.475 E(BOND)=261.434 E(ANGL)=394.371 | | E(IMPR)=90.003 E(VDW )=19.154 E(CDIH)=35.690 E(NOE )=13.222 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1588.765 E(kin)=830.224 temperature=1035.409 | | Etotal =758.542 grad(E)=64.516 E(BOND)=283.475 E(ANGL)=335.867 | | E(IMPR)=65.388 E(VDW )=18.044 E(CDIH)=40.676 E(NOE )=15.092 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1612.486 E(kin)=780.290 temperature=973.134 | | Etotal =832.197 grad(E)=68.606 E(BOND)=252.514 E(ANGL)=396.600 | | E(IMPR)=103.406 E(VDW )=16.973 E(CDIH)=33.411 E(NOE )=29.293 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1604.451 E(kin)=800.345 temperature=998.146 | | Etotal =804.106 grad(E)=68.359 E(BOND)=316.244 E(ANGL)=347.149 | | E(IMPR)=78.651 E(VDW )=16.372 E(CDIH)=35.539 E(NOE )=10.151 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1589.399 E(kin)=813.996 temperature=1015.171 | | Etotal =775.403 grad(E)=66.492 E(BOND)=289.818 E(ANGL)=334.883 | | E(IMPR)=82.859 E(VDW )=15.117 E(CDIH)=37.928 E(NOE )=14.798 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1613.197 E(kin)=832.903 temperature=1038.751 | | Etotal =780.293 grad(E)=66.422 E(BOND)=289.351 E(ANGL)=364.274 | | E(IMPR)=73.249 E(VDW )=14.113 E(CDIH)=31.544 E(NOE )=7.762 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1574.841 E(kin)=847.643 temperature=1057.133 | | Etotal =727.198 grad(E)=63.441 E(BOND)=237.339 E(ANGL)=358.203 | | E(IMPR)=76.819 E(VDW )=14.024 E(CDIH)=22.859 E(NOE )=17.955 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1573.733 E(kin)=820.134 temperature=1022.825 | | Etotal =753.599 grad(E)=67.274 E(BOND)=283.504 E(ANGL)=344.391 | | E(IMPR)=68.046 E(VDW )=15.984 E(CDIH)=21.484 E(NOE )=20.190 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1595.224 E(kin)=797.263 temperature=994.302 | | Etotal =797.961 grad(E)=64.265 E(BOND)=266.151 E(ANGL)=382.921 | | E(IMPR)=77.888 E(VDW )=17.226 E(CDIH)=31.298 E(NOE )=22.477 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1602.370 E(kin)=822.261 temperature=1025.478 | | Etotal =780.109 grad(E)=62.879 E(BOND)=260.722 E(ANGL)=351.922 | | E(IMPR)=82.431 E(VDW )=19.040 E(CDIH)=45.441 E(NOE )=20.553 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1620.127 E(kin)=767.965 temperature=957.763 | | Etotal =852.162 grad(E)=68.096 E(BOND)=283.090 E(ANGL)=407.903 | | E(IMPR)=89.902 E(VDW )=18.663 E(CDIH)=32.173 E(NOE )=20.432 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1636.456 E(kin)=801.588 temperature=999.696 | | Etotal =834.868 grad(E)=64.894 E(BOND)=279.570 E(ANGL)=399.171 | | E(IMPR)=84.927 E(VDW )=18.594 E(CDIH)=26.991 E(NOE )=25.615 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1614.508 E(kin)=820.205 temperature=1022.915 | | Etotal =794.303 grad(E)=67.338 E(BOND)=250.002 E(ANGL)=404.982 | | E(IMPR)=72.483 E(VDW )=17.018 E(CDIH)=25.947 E(NOE )=23.870 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1621.044 E(kin)=772.547 temperature=963.478 | | Etotal =848.497 grad(E)=66.276 E(BOND)=274.707 E(ANGL)=418.507 | | E(IMPR)=83.187 E(VDW )=16.210 E(CDIH)=27.480 E(NOE )=28.406 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1609.259 E(kin)=794.137 temperature=990.404 | | Etotal =815.121 grad(E)=64.213 E(BOND)=294.227 E(ANGL)=377.763 | | E(IMPR)=71.950 E(VDW )=19.507 E(CDIH)=30.461 E(NOE )=21.213 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1618.216 E(kin)=785.497 temperature=979.629 | | Etotal =832.719 grad(E)=66.046 E(BOND)=281.835 E(ANGL)=368.019 | | E(IMPR)=92.272 E(VDW )=22.314 E(CDIH)=48.473 E(NOE )=19.807 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1615.275 E(kin)=760.244 temperature=948.135 | | Etotal =855.030 grad(E)=66.975 E(BOND)=303.215 E(ANGL)=389.436 | | E(IMPR)=87.398 E(VDW )=22.523 E(CDIH)=45.512 E(NOE )=6.946 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1625.760 E(kin)=815.614 temperature=1017.189 | | Etotal =810.146 grad(E)=62.298 E(BOND)=252.610 E(ANGL)=390.160 | | E(IMPR)=80.013 E(VDW )=22.858 E(CDIH)=46.651 E(NOE )=17.854 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1629.641 E(kin)=856.724 temperature=1068.459 | | Etotal =772.916 grad(E)=63.487 E(BOND)=253.159 E(ANGL)=367.384 | | E(IMPR)=74.979 E(VDW )=23.112 E(CDIH)=38.116 E(NOE )=16.167 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1602.144 E(kin)=776.307 temperature=968.167 | | Etotal =825.837 grad(E)=65.019 E(BOND)=247.732 E(ANGL)=408.439 | | E(IMPR)=70.928 E(VDW )=21.838 E(CDIH)=31.830 E(NOE )=45.069 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1608.823 E(kin)=818.194 temperature=1020.407 | | Etotal =790.628 grad(E)=60.974 E(BOND)=246.470 E(ANGL)=393.173 | | E(IMPR)=76.389 E(VDW )=22.936 E(CDIH)=29.108 E(NOE )=22.553 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1571.097 E(kin)=815.353 temperature=1016.863 | | Etotal =755.744 grad(E)=61.439 E(BOND)=272.032 E(ANGL)=351.171 | | E(IMPR)=62.520 E(VDW )=22.575 E(CDIH)=26.903 E(NOE )=20.543 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1604.739 E(kin)=779.870 temperature=972.610 | | Etotal =824.869 grad(E)=67.731 E(BOND)=309.054 E(ANGL)=379.531 | | E(IMPR)=62.138 E(VDW )=25.007 E(CDIH)=35.272 E(NOE )=13.867 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1610.981 E(kin)=799.757 temperature=997.412 | | Etotal =811.225 grad(E)=63.110 E(BOND)=283.622 E(ANGL)=365.584 | | E(IMPR)=75.824 E(VDW )=28.535 E(CDIH)=36.928 E(NOE )=20.732 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1632.818 E(kin)=774.387 temperature=965.773 | | Etotal =858.430 grad(E)=65.064 E(BOND)=279.385 E(ANGL)=414.067 | | E(IMPR)=86.842 E(VDW )=29.143 E(CDIH)=31.814 E(NOE )=17.180 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1627.395 E(kin)=783.799 temperature=977.511 | | Etotal =843.596 grad(E)=66.051 E(BOND)=288.935 E(ANGL)=410.822 | | E(IMPR)=69.157 E(VDW )=29.095 E(CDIH)=29.033 E(NOE )=16.554 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1602.071 E(kin)=790.734 temperature=986.160 | | Etotal =811.337 grad(E)=63.771 E(BOND)=260.675 E(ANGL)=365.740 | | E(IMPR)=98.618 E(VDW )=26.478 E(CDIH)=37.599 E(NOE )=22.227 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1618.967 E(kin)=832.856 temperature=1038.691 | | Etotal =786.112 grad(E)=61.769 E(BOND)=253.844 E(ANGL)=386.391 | | E(IMPR)=67.838 E(VDW )=24.290 E(CDIH)=35.313 E(NOE )=18.435 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1605.835 E(kin)=771.845 temperature=962.603 | | Etotal =833.990 grad(E)=66.834 E(BOND)=240.222 E(ANGL)=451.098 | | E(IMPR)=81.355 E(VDW )=22.417 E(CDIH)=27.346 E(NOE )=11.552 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1590.055 E(kin)=844.250 temperature=1052.902 | | Etotal =745.805 grad(E)=62.324 E(BOND)=233.975 E(ANGL)=360.320 | | E(IMPR)=72.818 E(VDW )=20.228 E(CDIH)=36.437 E(NOE )=22.027 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1590.470 E(kin)=796.057 temperature=992.798 | | Etotal =794.413 grad(E)=64.040 E(BOND)=249.981 E(ANGL)=385.930 | | E(IMPR)=86.770 E(VDW )=20.744 E(CDIH)=32.729 E(NOE )=18.259 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1623.850 E(kin)=818.610 temperature=1020.925 | | Etotal =805.240 grad(E)=62.639 E(BOND)=249.876 E(ANGL)=384.303 | | E(IMPR)=91.122 E(VDW )=21.311 E(CDIH)=45.107 E(NOE )=13.522 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1642.331 E(kin)=777.263 temperature=969.359 | | Etotal =865.068 grad(E)=64.739 E(BOND)=239.078 E(ANGL)=411.949 | | E(IMPR)=96.694 E(VDW )=19.034 E(CDIH)=71.190 E(NOE )=27.123 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1636.157 E(kin)=810.849 temperature=1011.246 | | Etotal =825.308 grad(E)=62.125 E(BOND)=261.488 E(ANGL)=392.613 | | E(IMPR)=74.549 E(VDW )=19.426 E(CDIH)=51.644 E(NOE )=25.588 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1623.663 E(kin)=792.635 temperature=988.530 | | Etotal =831.028 grad(E)=64.171 E(BOND)=267.240 E(ANGL)=396.856 | | E(IMPR)=95.239 E(VDW )=18.741 E(CDIH)=36.999 E(NOE )=15.953 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1620.956 E(kin)=814.895 temperature=1016.291 | | Etotal =806.062 grad(E)=63.931 E(BOND)=235.907 E(ANGL)=407.695 | | E(IMPR)=74.311 E(VDW )=18.408 E(CDIH)=50.917 E(NOE )=18.824 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1639.514 E(kin)=819.178 temperature=1021.633 | | Etotal =820.336 grad(E)=64.205 E(BOND)=261.915 E(ANGL)=391.860 | | E(IMPR)=89.497 E(VDW )=16.943 E(CDIH)=49.265 E(NOE )=10.856 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1595.114 E(kin)=754.700 temperature=941.220 | | Etotal =840.414 grad(E)=68.349 E(BOND)=291.166 E(ANGL)=399.528 | | E(IMPR)=67.706 E(VDW )=18.698 E(CDIH)=42.822 E(NOE )=20.494 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1626.503 E(kin)=828.222 temperature=1032.912 | | Etotal =798.281 grad(E)=67.426 E(BOND)=281.246 E(ANGL)=379.991 | | E(IMPR)=61.391 E(VDW )=18.625 E(CDIH)=37.355 E(NOE )=19.673 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1613.782 E(kin)=809.137 temperature=1009.111 | | Etotal =804.644 grad(E)=66.420 E(BOND)=298.092 E(ANGL)=364.531 | | E(IMPR)=70.210 E(VDW )=18.697 E(CDIH)=34.503 E(NOE )=18.610 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1590.704 E(kin)=808.510 temperature=1008.329 | | Etotal =782.194 grad(E)=67.517 E(BOND)=269.496 E(ANGL)=352.160 | | E(IMPR)=80.488 E(VDW )=18.164 E(CDIH)=47.266 E(NOE )=14.620 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1602.817 E(kin)=822.991 temperature=1026.388 | | Etotal =779.826 grad(E)=67.581 E(BOND)=262.237 E(ANGL)=360.326 | | E(IMPR)=81.320 E(VDW )=17.400 E(CDIH)=40.213 E(NOE )=18.330 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1623.018 E(kin)=816.490 temperature=1018.282 | | Etotal =806.528 grad(E)=66.629 E(BOND)=279.293 E(ANGL)=365.910 | | E(IMPR)=93.211 E(VDW )=16.465 E(CDIH)=35.859 E(NOE )=15.789 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1573.203 E(kin)=776.750 temperature=968.720 | | Etotal =796.453 grad(E)=66.163 E(BOND)=292.151 E(ANGL)=370.267 | | E(IMPR)=75.062 E(VDW )=17.067 E(CDIH)=31.029 E(NOE )=10.876 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1591.472 E(kin)=797.216 temperature=994.244 | | Etotal =794.256 grad(E)=62.803 E(BOND)=256.537 E(ANGL)=394.745 | | E(IMPR)=71.118 E(VDW )=16.761 E(CDIH)=45.575 E(NOE )=9.519 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1617.699 E(kin)=786.400 temperature=980.755 | | Etotal =831.299 grad(E)=63.332 E(BOND)=263.489 E(ANGL)=394.370 | | E(IMPR)=88.336 E(VDW )=16.460 E(CDIH)=52.450 E(NOE )=16.194 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1601.590 E(kin)=815.915 temperature=1017.564 | | Etotal =785.675 grad(E)=64.273 E(BOND)=263.809 E(ANGL)=364.885 | | E(IMPR)=80.499 E(VDW )=15.051 E(CDIH)=32.759 E(NOE )=28.672 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1575.548 E(kin)=806.338 temperature=1005.621 | | Etotal =769.210 grad(E)=66.102 E(BOND)=254.564 E(ANGL)=363.235 | | E(IMPR)=82.871 E(VDW )=13.840 E(CDIH)=30.361 E(NOE )=24.339 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1595.587 E(kin)=778.243 temperature=970.582 | | Etotal =817.344 grad(E)=65.742 E(BOND)=295.758 E(ANGL)=374.340 | | E(IMPR)=72.446 E(VDW )=13.407 E(CDIH)=43.922 E(NOE )=17.471 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1638.931 E(kin)=814.911 temperature=1016.312 | | Etotal =824.019 grad(E)=65.330 E(BOND)=282.383 E(ANGL)=389.258 | | E(IMPR)=76.253 E(VDW )=12.962 E(CDIH)=39.821 E(NOE )=23.342 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1595.604 E(kin)=813.301 temperature=1014.304 | | Etotal =782.303 grad(E)=62.692 E(BOND)=250.679 E(ANGL)=379.118 | | E(IMPR)=76.713 E(VDW )=11.832 E(CDIH)=35.440 E(NOE )=28.522 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1584.135 E(kin)=838.667 temperature=1045.940 | | Etotal =745.468 grad(E)=62.812 E(BOND)=252.607 E(ANGL)=353.713 | | E(IMPR)=65.797 E(VDW )=11.596 E(CDIH)=36.863 E(NOE )=24.892 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1602.387 E(kin)=787.075 temperature=981.596 | | Etotal =815.312 grad(E)=64.102 E(BOND)=251.616 E(ANGL)=414.960 | | E(IMPR)=80.123 E(VDW )=14.511 E(CDIH)=43.354 E(NOE )=10.746 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1632.059 E(kin)=795.376 temperature=991.949 | | Etotal =836.683 grad(E)=64.985 E(BOND)=260.258 E(ANGL)=403.284 | | E(IMPR)=89.139 E(VDW )=16.690 E(CDIH)=52.787 E(NOE )=14.525 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1626.332 E(kin)=809.060 temperature=1009.015 | | Etotal =817.272 grad(E)=65.111 E(BOND)=270.257 E(ANGL)=378.215 | | E(IMPR)=82.818 E(VDW )=16.150 E(CDIH)=45.591 E(NOE )=24.242 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1591.774 E(kin)=793.402 temperature=989.487 | | Etotal =798.371 grad(E)=64.089 E(BOND)=241.779 E(ANGL)=408.370 | | E(IMPR)=75.687 E(VDW )=15.805 E(CDIH)=34.439 E(NOE )=22.292 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1579.100 E(kin)=754.036 temperature=940.393 | | Etotal =825.063 grad(E)=67.464 E(BOND)=288.530 E(ANGL)=373.912 | | E(IMPR)=82.695 E(VDW )=16.011 E(CDIH)=41.855 E(NOE )=22.061 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2809.545 E(kin)=837.499 temperature=1044.482 | | Etotal =1972.046 grad(E)=162.423 E(BOND)=263.466 E(ANGL)=824.968 | | E(IMPR)=803.834 E(VDW )=15.914 E(CDIH)=51.147 E(NOE )=12.718 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1842.593 E(kin)=856.155 temperature=1067.750 | | Etotal =986.438 grad(E)=109.399 E(BOND)=287.341 E(ANGL)=433.922 | | E(IMPR)=158.874 E(VDW )=16.033 E(CDIH)=63.745 E(NOE )=26.523 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1729.474 E(kin)=842.844 temperature=1051.148 | | Etotal =886.631 grad(E)=98.296 E(BOND)=280.324 E(ANGL)=356.603 | | E(IMPR)=169.275 E(VDW )=15.357 E(CDIH)=40.604 E(NOE )=24.468 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1692.941 E(kin)=808.498 temperature=1008.314 | | Etotal =884.443 grad(E)=95.386 E(BOND)=230.751 E(ANGL)=409.707 | | E(IMPR)=168.950 E(VDW )=15.836 E(CDIH)=38.955 E(NOE )=20.244 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1745.597 E(kin)=841.241 temperature=1049.149 | | Etotal =904.356 grad(E)=101.922 E(BOND)=295.901 E(ANGL)=390.329 | | E(IMPR)=146.208 E(VDW )=17.312 E(CDIH)=39.552 E(NOE )=15.054 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1728.556 E(kin)=771.344 temperature=961.978 | | Etotal =957.211 grad(E)=100.255 E(BOND)=319.710 E(ANGL)=391.127 | | E(IMPR)=177.653 E(VDW )=16.286 E(CDIH)=39.516 E(NOE )=12.919 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1717.619 E(kin)=817.970 temperature=1020.127 | | Etotal =899.649 grad(E)=102.178 E(BOND)=310.945 E(ANGL)=380.485 | | E(IMPR)=140.733 E(VDW )=15.681 E(CDIH)=31.065 E(NOE )=20.740 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1730.911 E(kin)=802.334 temperature=1000.626 | | Etotal =928.577 grad(E)=100.755 E(BOND)=280.732 E(ANGL)=437.047 | | E(IMPR)=139.952 E(VDW )=16.253 E(CDIH)=36.383 E(NOE )=18.210 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1724.314 E(kin)=764.379 temperature=953.292 | | Etotal =959.935 grad(E)=103.780 E(BOND)=287.779 E(ANGL)=419.357 | | E(IMPR)=185.349 E(VDW )=17.494 E(CDIH)=37.505 E(NOE )=12.452 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1726.405 E(kin)=859.278 temperature=1071.644 | | Etotal =867.127 grad(E)=98.753 E(BOND)=284.407 E(ANGL)=389.624 | | E(IMPR)=126.033 E(VDW )=17.489 E(CDIH)=34.171 E(NOE )=15.403 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1735.281 E(kin)=763.156 temperature=951.767 | | Etotal =972.124 grad(E)=102.775 E(BOND)=318.673 E(ANGL)=419.873 | | E(IMPR)=151.047 E(VDW )=17.429 E(CDIH)=39.712 E(NOE )=25.389 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1715.231 E(kin)=842.599 temperature=1050.843 | | Etotal =872.632 grad(E)=95.674 E(BOND)=310.781 E(ANGL)=374.034 | | E(IMPR)=117.662 E(VDW )=17.447 E(CDIH)=37.558 E(NOE )=15.151 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1726.191 E(kin)=776.530 temperature=968.446 | | Etotal =949.661 grad(E)=106.803 E(BOND)=306.796 E(ANGL)=418.536 | | E(IMPR)=150.209 E(VDW )=18.078 E(CDIH)=38.074 E(NOE )=17.968 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1719.536 E(kin)=817.233 temperature=1019.208 | | Etotal =902.302 grad(E)=96.670 E(BOND)=311.712 E(ANGL)=377.299 | | E(IMPR)=145.308 E(VDW )=15.856 E(CDIH)=37.188 E(NOE )=14.940 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1717.701 E(kin)=779.077 temperature=971.621 | | Etotal =938.624 grad(E)=104.390 E(BOND)=271.539 E(ANGL)=468.907 | | E(IMPR)=127.451 E(VDW )=14.634 E(CDIH)=37.875 E(NOE )=18.218 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1721.229 E(kin)=792.322 temperature=988.140 | | Etotal =928.907 grad(E)=101.625 E(BOND)=321.882 E(ANGL)=406.550 | | E(IMPR)=129.252 E(VDW )=15.562 E(CDIH)=38.914 E(NOE )=16.748 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1719.387 E(kin)=854.091 temperature=1065.175 | | Etotal =865.296 grad(E)=97.678 E(BOND)=274.227 E(ANGL)=373.863 | | E(IMPR)=143.440 E(VDW )=15.906 E(CDIH)=31.618 E(NOE )=26.242 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1740.533 E(kin)=746.782 temperature=931.345 | | Etotal =993.751 grad(E)=105.784 E(BOND)=306.581 E(ANGL)=489.682 | | E(IMPR)=127.781 E(VDW )=16.221 E(CDIH)=30.502 E(NOE )=22.984 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1735.835 E(kin)=798.598 temperature=995.967 | | Etotal =937.237 grad(E)=106.462 E(BOND)=277.670 E(ANGL)=424.026 | | E(IMPR)=151.940 E(VDW )=18.022 E(CDIH)=38.464 E(NOE )=27.114 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1726.783 E(kin)=820.406 temperature=1023.165 | | Etotal =906.377 grad(E)=99.948 E(BOND)=301.997 E(ANGL)=412.853 | | E(IMPR)=124.137 E(VDW )=17.368 E(CDIH)=34.447 E(NOE )=15.575 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1718.206 E(kin)=796.777 temperature=993.696 | | Etotal =921.429 grad(E)=102.864 E(BOND)=272.048 E(ANGL)=455.382 | | E(IMPR)=127.888 E(VDW )=16.484 E(CDIH)=31.348 E(NOE )=18.279 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1721.982 E(kin)=746.179 temperature=930.594 | | Etotal =975.803 grad(E)=101.756 E(BOND)=306.561 E(ANGL)=461.961 | | E(IMPR)=127.400 E(VDW )=16.162 E(CDIH)=35.074 E(NOE )=28.644 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1725.331 E(kin)=844.661 temperature=1053.415 | | Etotal =880.670 grad(E)=98.912 E(BOND)=263.487 E(ANGL)=431.252 | | E(IMPR)=116.830 E(VDW )=16.828 E(CDIH)=32.698 E(NOE )=19.574 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1713.076 E(kin)=788.433 temperature=983.290 | | Etotal =924.644 grad(E)=98.138 E(BOND)=309.033 E(ANGL)=407.851 | | E(IMPR)=139.652 E(VDW )=15.577 E(CDIH)=33.915 E(NOE )=18.616 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1740.620 E(kin)=762.502 temperature=950.951 | | Etotal =978.117 grad(E)=106.017 E(BOND)=322.240 E(ANGL)=448.579 | | E(IMPR)=138.930 E(VDW )=16.535 E(CDIH)=40.045 E(NOE )=11.789 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1736.814 E(kin)=780.133 temperature=972.939 | | Etotal =956.680 grad(E)=106.167 E(BOND)=317.219 E(ANGL)=436.347 | | E(IMPR)=139.508 E(VDW )=16.232 E(CDIH)=37.433 E(NOE )=9.942 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1709.469 E(kin)=822.562 temperature=1025.853 | | Etotal =886.908 grad(E)=98.573 E(BOND)=280.652 E(ANGL)=416.716 | | E(IMPR)=112.592 E(VDW )=15.705 E(CDIH)=40.191 E(NOE )=21.053 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1734.540 E(kin)=800.732 temperature=998.629 | | Etotal =933.807 grad(E)=102.532 E(BOND)=279.881 E(ANGL)=425.423 | | E(IMPR)=149.081 E(VDW )=15.618 E(CDIH)=38.113 E(NOE )=25.691 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1753.077 E(kin)=790.531 temperature=985.906 | | Etotal =962.547 grad(E)=104.341 E(BOND)=317.205 E(ANGL)=460.644 | | E(IMPR)=110.102 E(VDW )=15.564 E(CDIH)=42.110 E(NOE )=16.922 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1731.216 E(kin)=786.687 temperature=981.112 | | Etotal =944.529 grad(E)=100.195 E(BOND)=286.455 E(ANGL)=454.441 | | E(IMPR)=129.852 E(VDW )=16.809 E(CDIH)=38.474 E(NOE )=18.498 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1721.800 E(kin)=798.843 temperature=996.272 | | Etotal =922.958 grad(E)=101.524 E(BOND)=243.865 E(ANGL)=467.772 | | E(IMPR)=143.521 E(VDW )=16.308 E(CDIH)=35.658 E(NOE )=15.835 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1704.816 E(kin)=779.337 temperature=971.945 | | Etotal =925.479 grad(E)=100.931 E(BOND)=274.705 E(ANGL)=447.943 | | E(IMPR)=132.688 E(VDW )=17.778 E(CDIH)=38.707 E(NOE )=13.659 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1720.781 E(kin)=774.351 temperature=965.727 | | Etotal =946.430 grad(E)=102.805 E(BOND)=301.675 E(ANGL)=444.721 | | E(IMPR)=117.046 E(VDW )=17.682 E(CDIH)=40.390 E(NOE )=24.916 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1693.103 E(kin)=832.422 temperature=1038.150 | | Etotal =860.681 grad(E)=94.447 E(BOND)=301.277 E(ANGL)=378.653 | | E(IMPR)=117.412 E(VDW )=17.646 E(CDIH)=32.060 E(NOE )=13.633 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1690.681 E(kin)=780.120 temperature=972.922 | | Etotal =910.561 grad(E)=98.541 E(BOND)=283.868 E(ANGL)=429.512 | | E(IMPR)=131.276 E(VDW )=16.837 E(CDIH)=31.170 E(NOE )=17.898 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1733.607 E(kin)=792.728 temperature=988.646 | | Etotal =940.879 grad(E)=103.982 E(BOND)=312.086 E(ANGL)=428.967 | | E(IMPR)=125.718 E(VDW )=15.755 E(CDIH)=33.376 E(NOE )=24.977 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1722.150 E(kin)=805.757 temperature=1004.895 | | Etotal =916.393 grad(E)=99.571 E(BOND)=288.156 E(ANGL)=441.336 | | E(IMPR)=127.112 E(VDW )=17.197 E(CDIH)=28.628 E(NOE )=13.963 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1705.920 E(kin)=823.104 temperature=1026.530 | | Etotal =882.816 grad(E)=96.882 E(BOND)=299.199 E(ANGL)=402.422 | | E(IMPR)=125.630 E(VDW )=16.005 E(CDIH)=26.850 E(NOE )=12.711 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1730.456 E(kin)=776.205 temperature=968.040 | | Etotal =954.251 grad(E)=101.364 E(BOND)=321.765 E(ANGL)=446.496 | | E(IMPR)=120.214 E(VDW )=14.458 E(CDIH)=29.797 E(NOE )=21.521 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1692.308 E(kin)=869.250 temperature=1084.080 | | Etotal =823.058 grad(E)=91.523 E(BOND)=254.580 E(ANGL)=395.196 | | E(IMPR)=97.602 E(VDW )=15.200 E(CDIH)=41.532 E(NOE )=18.947 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1722.295 E(kin)=786.213 temperature=980.522 | | Etotal =936.082 grad(E)=99.348 E(BOND)=310.430 E(ANGL)=432.547 | | E(IMPR)=122.011 E(VDW )=16.391 E(CDIH)=41.057 E(NOE )=13.647 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1708.986 E(kin)=783.080 temperature=976.614 | | Etotal =925.906 grad(E)=99.202 E(BOND)=297.507 E(ANGL)=459.444 | | E(IMPR)=96.990 E(VDW )=17.465 E(CDIH)=28.146 E(NOE )=26.353 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1711.784 E(kin)=801.783 temperature=999.940 | | Etotal =910.000 grad(E)=99.036 E(BOND)=294.926 E(ANGL)=446.175 | | E(IMPR)=99.380 E(VDW )=18.429 E(CDIH)=27.144 E(NOE )=23.946 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1702.073 E(kin)=825.190 temperature=1029.131 | | Etotal =876.883 grad(E)=92.682 E(BOND)=316.124 E(ANGL)=381.890 | | E(IMPR)=107.382 E(VDW )=19.239 E(CDIH)=35.121 E(NOE )=17.127 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1711.143 E(kin)=809.576 temperature=1009.659 | | Etotal =901.567 grad(E)=99.514 E(BOND)=290.700 E(ANGL)=432.503 | | E(IMPR)=105.752 E(VDW )=18.724 E(CDIH)=32.281 E(NOE )=21.607 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1702.257 E(kin)=811.218 temperature=1011.707 | | Etotal =891.039 grad(E)=96.818 E(BOND)=313.957 E(ANGL)=391.716 | | E(IMPR)=127.644 E(VDW )=17.011 E(CDIH)=28.089 E(NOE )=12.621 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1702.343 E(kin)=828.277 temperature=1032.981 | | Etotal =874.066 grad(E)=98.324 E(BOND)=281.545 E(ANGL)=411.510 | | E(IMPR)=114.227 E(VDW )=18.320 E(CDIH)=32.271 E(NOE )=16.193 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1731.022 E(kin)=810.128 temperature=1010.347 | | Etotal =920.894 grad(E)=100.645 E(BOND)=340.687 E(ANGL)=388.509 | | E(IMPR)=123.721 E(VDW )=18.143 E(CDIH)=34.331 E(NOE )=15.501 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1725.696 E(kin)=821.816 temperature=1024.923 | | Etotal =903.880 grad(E)=100.613 E(BOND)=315.780 E(ANGL)=387.753 | | E(IMPR)=126.646 E(VDW )=17.815 E(CDIH)=41.604 E(NOE )=14.283 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1714.342 E(kin)=823.131 temperature=1026.563 | | Etotal =891.211 grad(E)=100.594 E(BOND)=272.636 E(ANGL)=425.860 | | E(IMPR)=130.665 E(VDW )=16.217 E(CDIH)=37.314 E(NOE )=8.519 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1705.457 E(kin)=779.507 temperature=972.158 | | Etotal =925.950 grad(E)=101.353 E(BOND)=312.218 E(ANGL)=427.875 | | E(IMPR)=125.054 E(VDW )=16.638 E(CDIH)=34.971 E(NOE )=9.195 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1704.595 E(kin)=824.306 temperature=1028.028 | | Etotal =880.289 grad(E)=102.108 E(BOND)=265.509 E(ANGL)=410.875 | | E(IMPR)=143.800 E(VDW )=17.034 E(CDIH)=28.951 E(NOE )=14.119 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1721.722 E(kin)=780.362 temperature=973.225 | | Etotal =941.360 grad(E)=108.556 E(BOND)=293.844 E(ANGL)=449.257 | | E(IMPR)=138.697 E(VDW )=16.772 E(CDIH)=23.612 E(NOE )=19.177 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1707.962 E(kin)=790.242 temperature=985.546 | | Etotal =917.720 grad(E)=102.511 E(BOND)=316.215 E(ANGL)=396.419 | | E(IMPR)=130.776 E(VDW )=16.773 E(CDIH)=34.179 E(NOE )=23.358 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1711.868 E(kin)=795.977 temperature=992.698 | | Etotal =915.891 grad(E)=103.596 E(BOND)=304.153 E(ANGL)=424.189 | | E(IMPR)=113.392 E(VDW )=17.007 E(CDIH)=35.421 E(NOE )=21.728 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1698.594 E(kin)=813.878 temperature=1015.024 | | Etotal =884.717 grad(E)=99.930 E(BOND)=294.849 E(ANGL)=399.235 | | E(IMPR)=125.022 E(VDW )=15.837 E(CDIH)=29.895 E(NOE )=19.878 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1732.835 E(kin)=780.480 temperature=973.371 | | Etotal =952.356 grad(E)=106.422 E(BOND)=329.250 E(ANGL)=428.519 | | E(IMPR)=127.273 E(VDW )=14.831 E(CDIH)=30.793 E(NOE )=21.690 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1728.478 E(kin)=806.666 temperature=1006.030 | | Etotal =921.811 grad(E)=103.763 E(BOND)=289.533 E(ANGL)=416.739 | | E(IMPR)=137.864 E(VDW )=15.934 E(CDIH)=36.045 E(NOE )=25.697 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1724.358 E(kin)=781.069 temperature=974.106 | | Etotal =943.289 grad(E)=102.290 E(BOND)=320.568 E(ANGL)=437.409 | | E(IMPR)=118.183 E(VDW )=16.999 E(CDIH)=36.050 E(NOE )=14.080 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1724.905 E(kin)=802.407 temperature=1000.717 | | Etotal =922.498 grad(E)=101.709 E(BOND)=288.260 E(ANGL)=449.981 | | E(IMPR)=111.699 E(VDW )=16.543 E(CDIH)=32.586 E(NOE )=23.430 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1741.376 E(kin)=777.261 temperature=969.357 | | Etotal =964.115 grad(E)=106.331 E(BOND)=307.475 E(ANGL)=446.048 | | E(IMPR)=139.481 E(VDW )=15.467 E(CDIH)=32.391 E(NOE )=23.253 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1702.882 E(kin)=843.847 temperature=1052.399 | | Etotal =859.035 grad(E)=98.916 E(BOND)=276.663 E(ANGL)=379.532 | | E(IMPR)=119.787 E(VDW )=14.861 E(CDIH)=35.012 E(NOE )=33.181 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1699.194 E(kin)=844.024 temperature=1052.620 | | Etotal =855.169 grad(E)=95.319 E(BOND)=303.956 E(ANGL)=380.173 | | E(IMPR)=95.002 E(VDW )=15.031 E(CDIH)=31.151 E(NOE )=29.858 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1706.999 E(kin)=811.766 temperature=1012.390 | | Etotal =895.233 grad(E)=100.867 E(BOND)=268.258 E(ANGL)=423.753 | | E(IMPR)=138.384 E(VDW )=14.877 E(CDIH)=32.506 E(NOE )=17.455 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1718.291 E(kin)=787.493 temperature=982.118 | | Etotal =930.798 grad(E)=104.293 E(BOND)=335.872 E(ANGL)=414.977 | | E(IMPR)=109.505 E(VDW )=16.458 E(CDIH)=26.890 E(NOE )=27.096 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1713.632 E(kin)=765.983 temperature=955.291 | | Etotal =947.649 grad(E)=101.706 E(BOND)=372.142 E(ANGL)=402.444 | | E(IMPR)=105.077 E(VDW )=16.921 E(CDIH)=30.723 E(NOE )=20.342 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1719.223 E(kin)=816.467 temperature=1018.253 | | Etotal =902.756 grad(E)=98.362 E(BOND)=308.686 E(ANGL)=402.456 | | E(IMPR)=122.136 E(VDW )=16.595 E(CDIH)=36.827 E(NOE )=16.057 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1716.864 E(kin)=847.147 temperature=1056.514 | | Etotal =869.718 grad(E)=97.223 E(BOND)=282.854 E(ANGL)=390.564 | | E(IMPR)=125.254 E(VDW )=16.146 E(CDIH)=30.972 E(NOE )=23.928 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1697.290 E(kin)=814.928 temperature=1016.333 | | Etotal =882.363 grad(E)=94.959 E(BOND)=287.910 E(ANGL)=414.234 | | E(IMPR)=113.690 E(VDW )=15.220 E(CDIH)=28.612 E(NOE )=22.697 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1703.227 E(kin)=842.763 temperature=1051.048 | | Etotal =860.463 grad(E)=98.110 E(BOND)=269.663 E(ANGL)=433.928 | | E(IMPR)=95.258 E(VDW )=15.603 E(CDIH)=25.725 E(NOE )=20.287 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1721.782 E(kin)=796.511 temperature=993.365 | | Etotal =925.271 grad(E)=98.684 E(BOND)=324.192 E(ANGL)=389.009 | | E(IMPR)=138.366 E(VDW )=16.425 E(CDIH)=28.392 E(NOE )=28.886 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1708.134 E(kin)=819.907 temperature=1022.543 | | Etotal =888.226 grad(E)=97.469 E(BOND)=295.452 E(ANGL)=391.374 | | E(IMPR)=128.198 E(VDW )=15.852 E(CDIH)=29.205 E(NOE )=28.144 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1724.533 E(kin)=843.834 temperature=1052.383 | | Etotal =880.699 grad(E)=100.685 E(BOND)=308.707 E(ANGL)=386.443 | | E(IMPR)=109.313 E(VDW )=16.312 E(CDIH)=28.963 E(NOE )=30.961 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1732.921 E(kin)=780.742 temperature=973.698 | | Etotal =952.180 grad(E)=106.067 E(BOND)=296.650 E(ANGL)=455.116 | | E(IMPR)=129.981 E(VDW )=16.999 E(CDIH)=24.088 E(NOE )=29.347 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1718.468 E(kin)=821.174 temperature=1024.123 | | Etotal =897.294 grad(E)=101.886 E(BOND)=278.315 E(ANGL)=426.380 | | E(IMPR)=130.771 E(VDW )=17.387 E(CDIH)=24.281 E(NOE )=20.160 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1738.558 E(kin)=769.334 temperature=959.471 | | Etotal =969.224 grad(E)=105.836 E(BOND)=295.629 E(ANGL)=444.266 | | E(IMPR)=161.087 E(VDW )=17.980 E(CDIH)=29.883 E(NOE )=20.379 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1722.951 E(kin)=741.504 temperature=924.763 | | Etotal =981.447 grad(E)=107.284 E(BOND)=364.476 E(ANGL)=427.692 | | E(IMPR)=125.934 E(VDW )=19.706 E(CDIH)=28.215 E(NOE )=15.423 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1743.603 E(kin)=815.433 temperature=1016.963 | | Etotal =928.170 grad(E)=104.659 E(BOND)=292.673 E(ANGL)=424.521 | | E(IMPR)=134.012 E(VDW )=22.591 E(CDIH)=30.054 E(NOE )=24.319 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1731.960 E(kin)=852.347 temperature=1063.000 | | Etotal =879.612 grad(E)=96.052 E(BOND)=291.162 E(ANGL)=417.398 | | E(IMPR)=99.712 E(VDW )=23.275 E(CDIH)=29.641 E(NOE )=18.425 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1745.822 E(kin)=790.920 temperature=986.391 | | Etotal =954.902 grad(E)=105.445 E(BOND)=326.401 E(ANGL)=429.155 | | E(IMPR)=119.103 E(VDW )=21.288 E(CDIH)=28.056 E(NOE )=30.899 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1743.219 E(kin)=788.020 temperature=982.775 | | Etotal =955.199 grad(E)=102.455 E(BOND)=317.724 E(ANGL)=450.230 | | E(IMPR)=113.487 E(VDW )=21.767 E(CDIH)=33.879 E(NOE )=18.111 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1717.203 E(kin)=796.002 temperature=992.729 | | Etotal =921.201 grad(E)=99.225 E(BOND)=347.766 E(ANGL)=390.361 | | E(IMPR)=113.185 E(VDW )=22.119 E(CDIH)=31.308 E(NOE )=16.462 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1737.522 E(kin)=777.933 temperature=970.195 | | Etotal =959.590 grad(E)=101.071 E(BOND)=279.449 E(ANGL)=493.103 | | E(IMPR)=103.667 E(VDW )=22.130 E(CDIH)=33.984 E(NOE )=27.257 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1734.906 E(kin)=849.672 temperature=1059.664 | | Etotal =885.234 grad(E)=97.778 E(BOND)=297.035 E(ANGL)=401.410 | | E(IMPR)=109.919 E(VDW )=20.169 E(CDIH)=31.456 E(NOE )=25.244 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1727.617 E(kin)=779.759 temperature=972.472 | | Etotal =947.858 grad(E)=104.672 E(BOND)=290.887 E(ANGL)=456.409 | | E(IMPR)=133.889 E(VDW )=21.057 E(CDIH)=30.251 E(NOE )=15.366 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1727.411 E(kin)=824.323 temperature=1028.050 | | Etotal =903.088 grad(E)=101.510 E(BOND)=313.404 E(ANGL)=412.031 | | E(IMPR)=96.888 E(VDW )=19.298 E(CDIH)=32.188 E(NOE )=29.278 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1728.707 E(kin)=769.673 temperature=959.893 | | Etotal =959.034 grad(E)=107.569 E(BOND)=313.404 E(ANGL)=417.081 | | E(IMPR)=155.417 E(VDW )=18.509 E(CDIH)=31.846 E(NOE )=22.777 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1720.881 E(kin)=793.208 temperature=989.245 | | Etotal =927.674 grad(E)=104.016 E(BOND)=297.758 E(ANGL)=436.998 | | E(IMPR)=130.301 E(VDW )=19.758 E(CDIH)=28.832 E(NOE )=14.027 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1726.386 E(kin)=861.238 temperature=1074.088 | | Etotal =865.148 grad(E)=101.993 E(BOND)=293.614 E(ANGL)=381.464 | | E(IMPR)=130.472 E(VDW )=19.271 E(CDIH)=27.788 E(NOE )=12.540 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1730.988 E(kin)=773.669 temperature=964.877 | | Etotal =957.319 grad(E)=109.656 E(BOND)=325.834 E(ANGL)=450.472 | | E(IMPR)=113.395 E(VDW )=19.310 E(CDIH)=25.568 E(NOE )=22.739 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1694.360 E(kin)=842.001 temperature=1050.098 | | Etotal =852.358 grad(E)=99.223 E(BOND)=287.899 E(ANGL)=398.385 | | E(IMPR)=96.586 E(VDW )=20.675 E(CDIH)=25.021 E(NOE )=23.792 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1732.155 E(kin)=827.865 temperature=1032.468 | | Etotal =904.290 grad(E)=103.080 E(BOND)=288.298 E(ANGL)=415.069 | | E(IMPR)=136.600 E(VDW )=19.413 E(CDIH)=24.136 E(NOE )=20.774 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1715.074 E(kin)=851.408 temperature=1061.829 | | Etotal =863.667 grad(E)=103.740 E(BOND)=277.584 E(ANGL)=390.700 | | E(IMPR)=123.307 E(VDW )=19.155 E(CDIH)=28.360 E(NOE )=24.561 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1716.409 E(kin)=809.601 temperature=1009.690 | | Etotal =906.808 grad(E)=105.360 E(BOND)=281.480 E(ANGL)=411.679 | | E(IMPR)=146.594 E(VDW )=20.421 E(CDIH)=26.923 E(NOE )=19.710 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1713.390 E(kin)=768.958 temperature=959.001 | | Etotal =944.433 grad(E)=104.057 E(BOND)=318.241 E(ANGL)=425.272 | | E(IMPR)=135.906 E(VDW )=19.299 E(CDIH)=29.591 E(NOE )=16.124 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1721.442 E(kin)=799.723 temperature=997.371 | | Etotal =921.718 grad(E)=103.224 E(BOND)=297.388 E(ANGL)=430.609 | | E(IMPR)=120.178 E(VDW )=19.581 E(CDIH)=34.019 E(NOE )=19.943 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1733.084 E(kin)=800.260 temperature=998.040 | | Etotal =932.825 grad(E)=106.705 E(BOND)=317.778 E(ANGL)=421.054 | | E(IMPR)=129.441 E(VDW )=19.839 E(CDIH)=34.518 E(NOE )=10.194 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1703.530 E(kin)=780.093 temperature=972.888 | | Etotal =923.437 grad(E)=106.855 E(BOND)=301.795 E(ANGL)=426.627 | | E(IMPR)=131.184 E(VDW )=20.075 E(CDIH)=25.002 E(NOE )=18.754 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1732.488 E(kin)=787.340 temperature=981.927 | | Etotal =945.148 grad(E)=107.914 E(BOND)=320.549 E(ANGL)=414.120 | | E(IMPR)=144.097 E(VDW )=20.029 E(CDIH)=28.975 E(NOE )=17.378 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1735.260 E(kin)=760.406 temperature=948.336 | | Etotal =974.854 grad(E)=110.434 E(BOND)=326.387 E(ANGL)=456.572 | | E(IMPR)=125.605 E(VDW )=20.517 E(CDIH)=30.291 E(NOE )=15.482 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1725.460 E(kin)=794.549 temperature=990.918 | | Etotal =930.911 grad(E)=104.784 E(BOND)=287.686 E(ANGL)=451.174 | | E(IMPR)=121.954 E(VDW )=20.701 E(CDIH)=29.576 E(NOE )=19.821 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1732.578 E(kin)=787.108 temperature=981.638 | | Etotal =945.470 grad(E)=105.325 E(BOND)=350.101 E(ANGL)=420.121 | | E(IMPR)=108.047 E(VDW )=20.068 E(CDIH)=26.614 E(NOE )=20.519 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1737.784 E(kin)=798.761 temperature=996.171 | | Etotal =939.023 grad(E)=102.880 E(BOND)=326.436 E(ANGL)=419.395 | | E(IMPR)=122.630 E(VDW )=21.778 E(CDIH)=28.673 E(NOE )=20.111 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1739.942 E(kin)=790.875 temperature=986.336 | | Etotal =949.067 grad(E)=104.615 E(BOND)=288.843 E(ANGL)=454.054 | | E(IMPR)=131.670 E(VDW )=21.077 E(CDIH)=34.807 E(NOE )=18.615 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1751.726 E(kin)=802.023 temperature=1000.239 | | Etotal =949.703 grad(E)=107.786 E(BOND)=364.930 E(ANGL)=402.806 | | E(IMPR)=110.592 E(VDW )=20.489 E(CDIH)=31.546 E(NOE )=19.341 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1736.799 E(kin)=853.963 temperature=1065.016 | | Etotal =882.835 grad(E)=98.912 E(BOND)=344.190 E(ANGL)=339.019 | | E(IMPR)=125.288 E(VDW )=21.191 E(CDIH)=36.384 E(NOE )=16.763 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1722.437 E(kin)=774.089 temperature=965.402 | | Etotal =948.347 grad(E)=104.108 E(BOND)=313.767 E(ANGL)=448.950 | | E(IMPR)=108.803 E(VDW )=19.692 E(CDIH)=42.878 E(NOE )=14.257 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1723.533 E(kin)=829.786 temperature=1034.863 | | Etotal =893.748 grad(E)=103.442 E(BOND)=295.656 E(ANGL)=416.633 | | E(IMPR)=112.174 E(VDW )=18.395 E(CDIH)=33.504 E(NOE )=17.385 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1744.882 E(kin)=811.363 temperature=1011.887 | | Etotal =933.519 grad(E)=106.397 E(BOND)=321.391 E(ANGL)=404.312 | | E(IMPR)=129.155 E(VDW )=17.987 E(CDIH)=35.229 E(NOE )=25.445 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1739.962 E(kin)=771.340 temperature=961.973 | | Etotal =968.622 grad(E)=106.982 E(BOND)=313.696 E(ANGL)=433.604 | | E(IMPR)=142.726 E(VDW )=19.611 E(CDIH)=40.073 E(NOE )=18.912 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1734.218 E(kin)=856.945 temperature=1068.735 | | Etotal =877.273 grad(E)=104.703 E(BOND)=289.967 E(ANGL)=397.149 | | E(IMPR)=122.669 E(VDW )=18.881 E(CDIH)=33.693 E(NOE )=14.914 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1720.787 E(kin)=825.113 temperature=1029.035 | | Etotal =895.675 grad(E)=98.620 E(BOND)=302.299 E(ANGL)=400.576 | | E(IMPR)=128.614 E(VDW )=18.136 E(CDIH)=25.540 E(NOE )=20.510 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1737.516 E(kin)=803.219 temperature=1001.730 | | Etotal =934.297 grad(E)=104.320 E(BOND)=297.500 E(ANGL)=449.971 | | E(IMPR)=124.880 E(VDW )=18.019 E(CDIH)=27.424 E(NOE )=16.502 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1707.518 E(kin)=802.632 temperature=1000.999 | | Etotal =904.886 grad(E)=98.792 E(BOND)=316.053 E(ANGL)=413.410 | | E(IMPR)=117.474 E(VDW )=18.667 E(CDIH)=27.541 E(NOE )=11.741 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1728.575 E(kin)=778.285 temperature=970.634 | | Etotal =950.290 grad(E)=107.326 E(BOND)=349.243 E(ANGL)=422.765 | | E(IMPR)=118.687 E(VDW )=18.887 E(CDIH)=28.704 E(NOE )=12.005 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1700.222 E(kin)=850.265 temperature=1060.403 | | Etotal =849.957 grad(E)=98.451 E(BOND)=286.249 E(ANGL)=397.213 | | E(IMPR)=99.680 E(VDW )=18.484 E(CDIH)=28.185 E(NOE )=20.147 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1711.011 E(kin)=800.180 temperature=997.940 | | Etotal =910.831 grad(E)=102.249 E(BOND)=290.988 E(ANGL)=444.566 | | E(IMPR)=112.736 E(VDW )=20.217 E(CDIH)=24.076 E(NOE )=18.247 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1698.182 E(kin)=787.940 temperature=982.675 | | Etotal =910.242 grad(E)=99.390 E(BOND)=282.913 E(ANGL)=436.126 | | E(IMPR)=129.072 E(VDW )=19.864 E(CDIH)=27.015 E(NOE )=15.252 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1712.573 E(kin)=779.251 temperature=971.839 | | Etotal =933.322 grad(E)=101.528 E(BOND)=310.639 E(ANGL)=435.415 | | E(IMPR)=117.661 E(VDW )=20.281 E(CDIH)=26.838 E(NOE )=22.488 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1717.272 E(kin)=822.547 temperature=1025.835 | | Etotal =894.725 grad(E)=98.978 E(BOND)=329.215 E(ANGL)=402.398 | | E(IMPR)=96.774 E(VDW )=16.691 E(CDIH)=32.086 E(NOE )=17.560 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1701.400 E(kin)=800.326 temperature=998.123 | | Etotal =901.074 grad(E)=98.386 E(BOND)=273.375 E(ANGL)=447.515 | | E(IMPR)=120.946 E(VDW )=17.351 E(CDIH)=26.533 E(NOE )=15.353 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1687.814 E(kin)=796.900 temperature=993.849 | | Etotal =890.915 grad(E)=98.406 E(BOND)=321.292 E(ANGL)=411.706 | | E(IMPR)=95.279 E(VDW )=15.862 E(CDIH)=30.057 E(NOE )=16.718 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1707.830 E(kin)=786.681 temperature=981.106 | | Etotal =921.148 grad(E)=98.304 E(BOND)=324.603 E(ANGL)=405.620 | | E(IMPR)=117.119 E(VDW )=15.544 E(CDIH)=32.142 E(NOE )=26.120 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1720.751 E(kin)=811.493 temperature=1012.049 | | Etotal =909.257 grad(E)=103.203 E(BOND)=333.648 E(ANGL)=375.752 | | E(IMPR)=129.838 E(VDW )=14.461 E(CDIH)=28.894 E(NOE )=26.665 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1722.432 E(kin)=806.923 temperature=1006.350 | | Etotal =915.509 grad(E)=100.683 E(BOND)=302.240 E(ANGL)=442.199 | | E(IMPR)=100.262 E(VDW )=14.862 E(CDIH)=27.709 E(NOE )=28.237 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1718.960 E(kin)=793.694 temperature=989.851 | | Etotal =925.266 grad(E)=100.540 E(BOND)=302.952 E(ANGL)=435.768 | | E(IMPR)=112.196 E(VDW )=14.443 E(CDIH)=28.999 E(NOE )=30.908 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1713.773 E(kin)=784.653 temperature=978.576 | | Etotal =929.120 grad(E)=102.102 E(BOND)=286.644 E(ANGL)=460.845 | | E(IMPR)=119.804 E(VDW )=15.352 E(CDIH)=24.996 E(NOE )=21.479 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1696.133 E(kin)=792.313 temperature=988.129 | | Etotal =903.821 grad(E)=100.342 E(BOND)=301.848 E(ANGL)=405.787 | | E(IMPR)=131.103 E(VDW )=16.155 E(CDIH)=29.117 E(NOE )=19.810 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1713.595 E(kin)=798.345 temperature=995.652 | | Etotal =915.250 grad(E)=103.263 E(BOND)=281.378 E(ANGL)=434.268 | | E(IMPR)=137.447 E(VDW )=16.483 E(CDIH)=26.197 E(NOE )=19.477 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1692.589 E(kin)=824.908 temperature=1028.780 | | Etotal =867.681 grad(E)=94.657 E(BOND)=293.522 E(ANGL)=371.883 | | E(IMPR)=132.969 E(VDW )=17.668 E(CDIH)=26.003 E(NOE )=25.636 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1710.035 E(kin)=802.589 temperature=1000.944 | | Etotal =907.446 grad(E)=97.502 E(BOND)=287.648 E(ANGL)=427.742 | | E(IMPR)=126.814 E(VDW )=17.708 E(CDIH)=26.748 E(NOE )=20.786 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1699.250 E(kin)=804.320 temperature=1003.104 | | Etotal =894.930 grad(E)=96.532 E(BOND)=296.838 E(ANGL)=413.724 | | E(IMPR)=110.685 E(VDW )=17.853 E(CDIH)=31.032 E(NOE )=24.798 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1711.063 E(kin)=796.839 temperature=993.774 | | Etotal =914.224 grad(E)=98.203 E(BOND)=324.431 E(ANGL)=401.902 | | E(IMPR)=130.506 E(VDW )=17.268 E(CDIH)=23.971 E(NOE )=16.147 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1688.994 E(kin)=818.476 temperature=1020.758 | | Etotal =870.518 grad(E)=95.975 E(BOND)=277.817 E(ANGL)=424.697 | | E(IMPR)=101.047 E(VDW )=16.638 E(CDIH)=27.002 E(NOE )=23.317 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2847.623 E(kin)=787.177 temperature=981.723 | | Etotal =2060.446 grad(E)=120.429 E(BOND)=262.202 E(ANGL)=457.735 | | E(IMPR)=125.353 E(VDW )=11.362 E(CDIH)=1178.678 E(NOE )=25.117 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1550.615 E(kin)=783.807 temperature=977.521 | | Etotal =766.808 grad(E)=74.803 E(BOND)=197.821 E(ANGL)=320.035 | | E(IMPR)=116.424 E(VDW )=22.711 E(CDIH)=43.550 E(NOE )=66.266 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02897 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1558.792 E(kin)=783.807 temperature=977.521 | | Etotal =774.984 grad(E)=74.805 E(BOND)=197.821 E(ANGL)=320.035 | | E(IMPR)=116.424 E(VDW )=30.888 E(CDIH)=43.550 E(NOE )=66.266 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1479.854 E(kin)=717.910 temperature=895.337 | | Etotal =761.945 grad(E)=78.617 E(BOND)=183.347 E(ANGL)=363.330 | | E(IMPR)=79.449 E(VDW )=18.428 E(CDIH)=25.734 E(NOE )=91.657 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994819 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1486.247 E(kin)=717.910 temperature=895.337 | | Etotal =768.338 grad(E)=78.621 E(BOND)=183.347 E(ANGL)=363.330 | | E(IMPR)=79.449 E(VDW )=24.822 E(CDIH)=25.734 E(NOE )=91.657 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1460.751 E(kin)=715.152 temperature=891.898 | | Etotal =745.599 grad(E)=75.420 E(BOND)=193.831 E(ANGL)=336.641 | | E(IMPR)=86.308 E(VDW )=32.649 E(CDIH)=49.295 E(NOE )=46.876 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04929 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1472.340 E(kin)=715.152 temperature=891.898 | | Etotal =757.188 grad(E)=75.428 E(BOND)=193.831 E(ANGL)=336.641 | | E(IMPR)=86.308 E(VDW )=44.238 E(CDIH)=49.295 E(NOE )=46.876 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1392.497 E(kin)=646.350 temperature=806.092 | | Etotal =746.147 grad(E)=76.867 E(BOND)=197.809 E(ANGL)=324.948 | | E(IMPR)=79.707 E(VDW )=34.144 E(CDIH)=49.628 E(NOE )=59.911 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00761 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1404.576 E(kin)=646.350 temperature=806.092 | | Etotal =758.226 grad(E)=76.869 E(BOND)=197.809 E(ANGL)=324.948 | | E(IMPR)=79.707 E(VDW )=46.223 E(CDIH)=49.628 E(NOE )=59.911 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1263.391 E(kin)=619.267 temperature=772.316 | | Etotal =644.124 grad(E)=69.629 E(BOND)=206.960 E(ANGL)=267.407 | | E(IMPR)=71.429 E(VDW )=25.150 E(CDIH)=20.512 E(NOE )=52.666 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02975 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1271.421 E(kin)=619.267 temperature=772.316 | | Etotal =652.153 grad(E)=69.632 E(BOND)=206.960 E(ANGL)=267.407 | | E(IMPR)=71.429 E(VDW )=33.179 E(CDIH)=20.512 E(NOE )=52.666 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1226.375 E(kin)=552.542 temperature=689.099 | | Etotal =673.834 grad(E)=71.913 E(BOND)=193.368 E(ANGL)=284.462 | | E(IMPR)=62.962 E(VDW )=19.591 E(CDIH)=50.380 E(NOE )=63.070 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984428 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1231.866 E(kin)=552.542 temperature=689.099 | | Etotal =679.324 grad(E)=71.912 E(BOND)=193.368 E(ANGL)=284.462 | | E(IMPR)=62.962 E(VDW )=25.082 E(CDIH)=50.380 E(NOE )=63.070 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1124.776 E(kin)=529.879 temperature=660.836 | | Etotal =594.897 grad(E)=69.201 E(BOND)=183.569 E(ANGL)=244.540 | | E(IMPR)=70.089 E(VDW )=15.221 E(CDIH)=23.024 E(NOE )=58.454 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01667 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1128.418 E(kin)=529.879 temperature=660.836 | | Etotal =598.540 grad(E)=69.206 E(BOND)=183.569 E(ANGL)=244.540 | | E(IMPR)=70.089 E(VDW )=18.864 E(CDIH)=23.024 E(NOE )=58.454 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1052.965 E(kin)=463.157 temperature=577.623 | | Etotal =589.808 grad(E)=71.285 E(BOND)=154.365 E(ANGL)=282.791 | | E(IMPR)=62.175 E(VDW )=25.381 E(CDIH)=8.133 E(NOE )=56.962 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962706 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1059.576 E(kin)=463.157 temperature=577.623 | | Etotal =596.419 grad(E)=71.292 E(BOND)=154.365 E(ANGL)=282.791 | | E(IMPR)=62.175 E(VDW )=31.992 E(CDIH)=8.133 E(NOE )=56.962 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=973.218 E(kin)=457.065 temperature=570.026 | | Etotal =516.153 grad(E)=63.043 E(BOND)=151.230 E(ANGL)=204.439 | | E(IMPR)=41.161 E(VDW )=30.139 E(CDIH)=22.020 E(NOE )=67.164 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03641 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=980.678 E(kin)=457.065 temperature=570.026 | | Etotal =523.613 grad(E)=63.064 E(BOND)=151.230 E(ANGL)=204.439 | | E(IMPR)=41.161 E(VDW )=37.599 E(CDIH)=22.020 E(NOE )=67.164 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=914.911 E(kin)=405.056 temperature=505.163 | | Etotal =509.855 grad(E)=64.387 E(BOND)=142.618 E(ANGL)=202.769 | | E(IMPR)=56.514 E(VDW )=35.012 E(CDIH)=7.375 E(NOE )=65.567 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01033 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=923.625 E(kin)=405.056 temperature=505.163 | | Etotal =518.570 grad(E)=64.421 E(BOND)=142.618 E(ANGL)=202.769 | | E(IMPR)=56.514 E(VDW )=43.727 E(CDIH)=7.375 E(NOE )=65.567 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=832.588 E(kin)=368.405 temperature=459.455 | | Etotal =464.183 grad(E)=61.200 E(BOND)=110.540 E(ANGL)=198.129 | | E(IMPR)=54.186 E(VDW )=29.231 E(CDIH)=11.290 E(NOE )=60.807 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02101 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=838.493 E(kin)=368.405 temperature=459.455 | | Etotal =470.088 grad(E)=61.213 E(BOND)=110.540 E(ANGL)=198.129 | | E(IMPR)=54.186 E(VDW )=35.136 E(CDIH)=11.290 E(NOE )=60.807 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=749.962 E(kin)=319.613 temperature=398.604 | | Etotal =430.349 grad(E)=55.906 E(BOND)=117.687 E(ANGL)=161.979 | | E(IMPR)=35.936 E(VDW )=31.744 E(CDIH)=9.139 E(NOE )=73.864 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996509 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=755.411 E(kin)=319.613 temperature=398.604 | | Etotal =435.798 grad(E)=55.932 E(BOND)=117.687 E(ANGL)=161.979 | | E(IMPR)=35.936 E(VDW )=37.193 E(CDIH)=9.139 E(NOE )=73.864 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=675.274 E(kin)=289.547 temperature=361.107 | | Etotal =385.727 grad(E)=53.948 E(BOND)=104.759 E(ANGL)=145.736 | | E(IMPR)=36.982 E(VDW )=22.332 E(CDIH)=16.369 E(NOE )=59.548 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03174 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=678.307 E(kin)=289.547 temperature=361.107 | | Etotal =388.759 grad(E)=53.986 E(BOND)=104.759 E(ANGL)=145.736 | | E(IMPR)=36.982 E(VDW )=25.364 E(CDIH)=16.369 E(NOE )=59.548 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=583.813 E(kin)=234.548 temperature=292.515 | | Etotal =349.265 grad(E)=52.668 E(BOND)=91.191 E(ANGL)=131.208 | | E(IMPR)=25.619 E(VDW )=25.305 E(CDIH)=17.987 E(NOE )=57.956 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975051 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=586.697 E(kin)=234.548 temperature=292.515 | | Etotal =352.149 grad(E)=52.693 E(BOND)=91.191 E(ANGL)=131.208 | | E(IMPR)=25.619 E(VDW )=28.189 E(CDIH)=17.987 E(NOE )=57.956 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=506.150 E(kin)=197.626 temperature=246.468 | | Etotal =308.524 grad(E)=48.655 E(BOND)=63.070 E(ANGL)=128.735 | | E(IMPR)=29.661 E(VDW )=21.089 E(CDIH)=8.802 E(NOE )=57.166 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985871 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=507.487 E(kin)=197.626 temperature=246.468 | | Etotal =309.862 grad(E)=48.686 E(BOND)=63.070 E(ANGL)=128.735 | | E(IMPR)=29.661 E(VDW )=22.427 E(CDIH)=8.802 E(NOE )=57.166 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=430.473 E(kin)=155.289 temperature=193.668 | | Etotal =275.183 grad(E)=46.604 E(BOND)=67.986 E(ANGL)=98.347 | | E(IMPR)=22.672 E(VDW )=10.264 E(CDIH)=19.118 E(NOE )=56.795 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968341 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=429.454 E(kin)=155.289 temperature=193.668 | | Etotal =274.165 grad(E)=46.566 E(BOND)=67.986 E(ANGL)=98.347 | | E(IMPR)=22.672 E(VDW )=9.246 E(CDIH)=19.118 E(NOE )=56.795 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=341.834 E(kin)=121.316 temperature=151.299 | | Etotal =220.518 grad(E)=38.124 E(BOND)=45.522 E(ANGL)=81.522 | | E(IMPR)=19.424 E(VDW )=5.955 E(CDIH)=12.934 E(NOE )=55.161 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00866 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=340.962 E(kin)=121.316 temperature=151.299 | | Etotal =219.646 grad(E)=38.150 E(BOND)=45.522 E(ANGL)=81.522 | | E(IMPR)=19.424 E(VDW )=5.082 E(CDIH)=12.934 E(NOE )=55.161 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.075 E(kin)=77.108 temperature=96.165 | | Etotal =182.967 grad(E)=32.889 E(BOND)=32.323 E(ANGL)=59.654 | | E(IMPR)=16.096 E(VDW )=4.546 E(CDIH)=12.441 E(NOE )=57.908 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961652 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =135.939 grad(E)=3.489 E(BOND)=5.766 E(ANGL)=24.835 | | E(IMPR)=4.018 E(VDW )=31.687 E(CDIH)=12.595 E(NOE )=57.037 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =130.547 grad(E)=3.073 E(BOND)=5.411 E(ANGL)=23.211 | | E(IMPR)=3.529 E(VDW )=29.089 E(CDIH)=12.943 E(NOE )=56.364 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =128.154 grad(E)=1.339 E(BOND)=5.508 E(ANGL)=22.555 | | E(IMPR)=2.839 E(VDW )=28.107 E(CDIH)=12.797 E(NOE )=56.348 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =125.788 grad(E)=1.909 E(BOND)=5.277 E(ANGL)=21.953 | | E(IMPR)=2.985 E(VDW )=26.161 E(CDIH)=11.766 E(NOE )=57.646 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =123.986 grad(E)=1.561 E(BOND)=4.886 E(ANGL)=21.197 | | E(IMPR)=2.837 E(VDW )=25.459 E(CDIH)=11.292 E(NOE )=58.316 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =122.561 grad(E)=1.055 E(BOND)=4.528 E(ANGL)=21.028 | | E(IMPR)=2.755 E(VDW )=24.547 E(CDIH)=11.457 E(NOE )=58.246 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =121.343 grad(E)=1.303 E(BOND)=3.874 E(ANGL)=20.631 | | E(IMPR)=2.732 E(VDW )=23.478 E(CDIH)=11.736 E(NOE )=58.892 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =119.726 grad(E)=1.479 E(BOND)=4.232 E(ANGL)=20.593 | | E(IMPR)=2.977 E(VDW )=21.637 E(CDIH)=11.656 E(NOE )=58.630 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =118.739 grad(E)=0.975 E(BOND)=4.218 E(ANGL)=20.608 | | E(IMPR)=2.934 E(VDW )=21.271 E(CDIH)=11.683 E(NOE )=58.025 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =117.944 grad(E)=0.784 E(BOND)=4.299 E(ANGL)=19.910 | | E(IMPR)=2.923 E(VDW )=21.044 E(CDIH)=11.863 E(NOE )=57.905 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =117.506 grad(E)=0.922 E(BOND)=4.077 E(ANGL)=19.981 | | E(IMPR)=2.878 E(VDW )=20.642 E(CDIH)=12.095 E(NOE )=57.833 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =117.018 grad(E)=0.733 E(BOND)=4.072 E(ANGL)=20.435 | | E(IMPR)=2.895 E(VDW )=20.038 E(CDIH)=12.220 E(NOE )=57.357 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =116.544 grad(E)=0.706 E(BOND)=4.165 E(ANGL)=20.582 | | E(IMPR)=2.931 E(VDW )=19.813 E(CDIH)=12.340 E(NOE )=56.713 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =116.203 grad(E)=0.574 E(BOND)=3.978 E(ANGL)=20.533 | | E(IMPR)=2.903 E(VDW )=19.744 E(CDIH)=12.535 E(NOE )=56.510 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =115.946 grad(E)=0.535 E(BOND)=3.924 E(ANGL)=20.324 | | E(IMPR)=2.886 E(VDW )=19.835 E(CDIH)=12.717 E(NOE )=56.260 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =115.734 grad(E)=0.381 E(BOND)=3.940 E(ANGL)=20.206 | | E(IMPR)=2.892 E(VDW )=19.889 E(CDIH)=12.638 E(NOE )=56.168 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =115.502 grad(E)=0.610 E(BOND)=4.055 E(ANGL)=20.225 | | E(IMPR)=2.862 E(VDW )=19.445 E(CDIH)=12.417 E(NOE )=56.497 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =115.137 grad(E)=0.727 E(BOND)=4.074 E(ANGL)=20.017 | | E(IMPR)=2.896 E(VDW )=19.371 E(CDIH)=12.449 E(NOE )=56.331 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =114.872 grad(E)=0.521 E(BOND)=3.950 E(ANGL)=20.037 | | E(IMPR)=2.826 E(VDW )=19.406 E(CDIH)=12.461 E(NOE )=56.192 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =114.656 grad(E)=0.466 E(BOND)=3.953 E(ANGL)=19.905 | | E(IMPR)=2.853 E(VDW )=19.369 E(CDIH)=12.415 E(NOE )=56.161 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =114.347 grad(E)=0.608 E(BOND)=3.996 E(ANGL)=20.026 | | E(IMPR)=2.839 E(VDW )=18.727 E(CDIH)=12.287 E(NOE )=56.471 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =114.116 grad(E)=0.542 E(BOND)=3.913 E(ANGL)=20.267 | | E(IMPR)=2.900 E(VDW )=18.620 E(CDIH)=12.144 E(NOE )=56.273 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =113.922 grad(E)=0.442 E(BOND)=3.839 E(ANGL)=20.134 | | E(IMPR)=2.912 E(VDW )=18.521 E(CDIH)=12.260 E(NOE )=56.255 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =113.719 grad(E)=0.341 E(BOND)=3.794 E(ANGL)=20.123 | | E(IMPR)=2.942 E(VDW )=18.330 E(CDIH)=12.418 E(NOE )=56.112 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =113.537 grad(E)=0.422 E(BOND)=3.756 E(ANGL)=19.985 | | E(IMPR)=2.938 E(VDW )=18.363 E(CDIH)=12.398 E(NOE )=56.096 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =113.377 grad(E)=0.332 E(BOND)=3.897 E(ANGL)=20.007 | | E(IMPR)=2.958 E(VDW )=18.123 E(CDIH)=12.431 E(NOE )=55.962 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =113.204 grad(E)=0.596 E(BOND)=3.814 E(ANGL)=19.812 | | E(IMPR)=2.978 E(VDW )=18.332 E(CDIH)=12.565 E(NOE )=55.703 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =113.000 grad(E)=0.480 E(BOND)=3.875 E(ANGL)=19.759 | | E(IMPR)=2.867 E(VDW )=18.398 E(CDIH)=12.541 E(NOE )=55.561 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0001 ----------------------- | Etotal =112.814 grad(E)=0.433 E(BOND)=3.816 E(ANGL)=19.847 | | E(IMPR)=2.929 E(VDW )=18.311 E(CDIH)=12.500 E(NOE )=55.410 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =112.695 grad(E)=0.253 E(BOND)=3.852 E(ANGL)=19.917 | | E(IMPR)=2.831 E(VDW )=18.161 E(CDIH)=12.444 E(NOE )=55.490 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =112.546 grad(E)=0.411 E(BOND)=3.845 E(ANGL)=19.850 | | E(IMPR)=2.858 E(VDW )=18.068 E(CDIH)=12.445 E(NOE )=55.482 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =112.415 grad(E)=0.375 E(BOND)=3.786 E(ANGL)=19.655 | | E(IMPR)=2.911 E(VDW )=18.026 E(CDIH)=12.516 E(NOE )=55.521 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =112.264 grad(E)=0.435 E(BOND)=3.796 E(ANGL)=19.755 | | E(IMPR)=2.897 E(VDW )=17.985 E(CDIH)=12.353 E(NOE )=55.478 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =112.086 grad(E)=0.419 E(BOND)=3.676 E(ANGL)=19.863 | | E(IMPR)=2.930 E(VDW )=17.753 E(CDIH)=12.212 E(NOE )=55.652 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =111.919 grad(E)=0.476 E(BOND)=3.679 E(ANGL)=20.140 | | E(IMPR)=2.935 E(VDW )=17.345 E(CDIH)=12.077 E(NOE )=55.743 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =111.732 grad(E)=0.443 E(BOND)=3.688 E(ANGL)=20.054 | | E(IMPR)=2.897 E(VDW )=17.151 E(CDIH)=12.093 E(NOE )=55.849 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =111.605 grad(E)=0.367 E(BOND)=3.759 E(ANGL)=19.985 | | E(IMPR)=2.939 E(VDW )=17.086 E(CDIH)=12.072 E(NOE )=55.763 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =111.434 grad(E)=0.448 E(BOND)=3.820 E(ANGL)=19.753 | | E(IMPR)=3.036 E(VDW )=16.989 E(CDIH)=12.081 E(NOE )=55.755 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =111.293 grad(E)=0.336 E(BOND)=3.825 E(ANGL)=19.617 | | E(IMPR)=3.044 E(VDW )=17.006 E(CDIH)=12.200 E(NOE )=55.601 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =111.194 grad(E)=0.452 E(BOND)=3.784 E(ANGL)=19.512 | | E(IMPR)=3.029 E(VDW )=16.830 E(CDIH)=12.321 E(NOE )=55.717 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.068 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.068 E(NOE)= 40.916 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.823401E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.219 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.846 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.976 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.786 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.903 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.90288 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.372999E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.508 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.508218 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.373 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.372938 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_68.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_68.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 69.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.185560638E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.23961 -0.00741 -0.26013 ang. mom. [amu A/ps] : -1611.24189 107824.97242 13343.55104 kin. ener. [Kcal/mol] : 4.02263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1519.276 E(kin)=739.748 temperature=922.573 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1967.642 E(kin)=811.099 temperature=1011.558 | | Etotal =1156.543 grad(E)=60.061 E(BOND)=243.612 E(ANGL)=374.232 | | E(IMPR)=85.333 E(VDW )=10.593 E(CDIH)=163.983 E(NOE )=278.789 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1857.688 E(kin)=829.789 temperature=1034.867 | | Etotal =1027.899 grad(E)=54.317 E(BOND)=204.406 E(ANGL)=325.058 | | E(IMPR)=101.038 E(VDW )=12.962 E(CDIH)=117.710 E(NOE )=266.725 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1799.498 E(kin)=851.645 temperature=1062.125 | | Etotal =947.853 grad(E)=57.276 E(BOND)=197.709 E(ANGL)=362.854 | | E(IMPR)=83.606 E(VDW )=16.240 E(CDIH)=80.585 E(NOE )=206.859 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1785.861 E(kin)=773.490 temperature=964.654 | | Etotal =1012.371 grad(E)=58.733 E(BOND)=205.860 E(ANGL)=402.332 | | E(IMPR)=79.519 E(VDW )=20.048 E(CDIH)=83.938 E(NOE )=220.675 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1826.244 E(kin)=815.051 temperature=1016.486 | | Etotal =1011.194 grad(E)=56.541 E(BOND)=198.262 E(ANGL)=430.882 | | E(IMPR)=85.350 E(VDW )=21.825 E(CDIH)=79.938 E(NOE )=194.938 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1751.620 E(kin)=780.098 temperature=972.895 | | Etotal =971.522 grad(E)=60.006 E(BOND)=226.858 E(ANGL)=389.463 | | E(IMPR)=70.165 E(VDW )=24.515 E(CDIH)=60.403 E(NOE )=200.117 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1698.445 E(kin)=793.063 temperature=989.064 | | Etotal =905.382 grad(E)=53.669 E(BOND)=175.465 E(ANGL)=389.917 | | E(IMPR)=82.937 E(VDW )=25.935 E(CDIH)=64.205 E(NOE )=166.923 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1743.596 E(kin)=781.524 temperature=974.673 | | Etotal =962.072 grad(E)=58.325 E(BOND)=212.965 E(ANGL)=363.273 | | E(IMPR)=101.845 E(VDW )=26.510 E(CDIH)=86.536 E(NOE )=170.945 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1768.511 E(kin)=800.021 temperature=997.742 | | Etotal =968.490 grad(E)=56.995 E(BOND)=206.289 E(ANGL)=417.048 | | E(IMPR)=75.929 E(VDW )=28.493 E(CDIH)=96.458 E(NOE )=144.273 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1747.282 E(kin)=791.057 temperature=986.562 | | Etotal =956.226 grad(E)=57.883 E(BOND)=239.705 E(ANGL)=371.547 | | E(IMPR)=81.884 E(VDW )=26.405 E(CDIH)=78.310 E(NOE )=158.374 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1729.981 E(kin)=791.054 temperature=986.559 | | Etotal =938.927 grad(E)=54.720 E(BOND)=213.483 E(ANGL)=382.458 | | E(IMPR)=91.480 E(VDW )=25.626 E(CDIH)=70.063 E(NOE )=155.816 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1716.582 E(kin)=811.020 temperature=1011.460 | | Etotal =905.562 grad(E)=57.828 E(BOND)=239.997 E(ANGL)=339.154 | | E(IMPR)=85.294 E(VDW )=29.337 E(CDIH)=88.363 E(NOE )=123.417 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1714.974 E(kin)=772.524 temperature=963.449 | | Etotal =942.450 grad(E)=59.614 E(BOND)=243.330 E(ANGL)=379.939 | | E(IMPR)=73.143 E(VDW )=32.072 E(CDIH)=77.499 E(NOE )=136.466 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1605.435 E(kin)=822.987 temperature=1026.384 | | Etotal =782.448 grad(E)=53.144 E(BOND)=175.355 E(ANGL)=370.243 | | E(IMPR)=96.973 E(VDW )=30.370 E(CDIH)=47.964 E(NOE )=61.543 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1629.449 E(kin)=796.457 temperature=993.297 | | Etotal =832.993 grad(E)=55.356 E(BOND)=192.629 E(ANGL)=402.673 | | E(IMPR)=73.634 E(VDW )=27.728 E(CDIH)=79.628 E(NOE )=56.701 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1592.423 E(kin)=806.027 temperature=1005.233 | | Etotal =786.396 grad(E)=55.871 E(BOND)=203.632 E(ANGL)=370.783 | | E(IMPR)=72.482 E(VDW )=24.614 E(CDIH)=57.965 E(NOE )=56.920 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1568.891 E(kin)=840.533 temperature=1048.267 | | Etotal =728.358 grad(E)=57.203 E(BOND)=205.254 E(ANGL)=305.930 | | E(IMPR)=77.908 E(VDW )=20.766 E(CDIH)=63.980 E(NOE )=54.520 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1559.167 E(kin)=786.349 temperature=980.691 | | Etotal =772.818 grad(E)=57.024 E(BOND)=195.634 E(ANGL)=359.025 | | E(IMPR)=90.936 E(VDW )=22.328 E(CDIH)=53.592 E(NOE )=51.302 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1558.324 E(kin)=792.181 temperature=987.965 | | Etotal =766.142 grad(E)=57.802 E(BOND)=206.924 E(ANGL)=370.996 | | E(IMPR)=71.113 E(VDW )=23.742 E(CDIH)=41.199 E(NOE )=52.169 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1590.863 E(kin)=866.169 temperature=1080.239 | | Etotal =724.694 grad(E)=55.798 E(BOND)=208.751 E(ANGL)=333.873 | | E(IMPR)=58.805 E(VDW )=23.413 E(CDIH)=46.902 E(NOE )=52.949 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1561.294 E(kin)=818.750 temperature=1021.100 | | Etotal =742.544 grad(E)=57.716 E(BOND)=198.563 E(ANGL)=349.185 | | E(IMPR)=92.472 E(VDW )=23.203 E(CDIH)=58.422 E(NOE )=20.698 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1535.419 E(kin)=749.450 temperature=934.673 | | Etotal =785.969 grad(E)=56.419 E(BOND)=205.603 E(ANGL)=375.264 | | E(IMPR)=106.573 E(VDW )=24.011 E(CDIH)=58.095 E(NOE )=16.424 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1609.638 E(kin)=793.371 temperature=989.449 | | Etotal =816.267 grad(E)=60.583 E(BOND)=225.668 E(ANGL)=358.621 | | E(IMPR)=107.963 E(VDW )=23.791 E(CDIH)=67.206 E(NOE )=33.018 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1551.265 E(kin)=791.455 temperature=987.058 | | Etotal =759.811 grad(E)=57.772 E(BOND)=220.517 E(ANGL)=337.127 | | E(IMPR)=77.912 E(VDW )=22.958 E(CDIH)=71.663 E(NOE )=29.634 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1554.203 E(kin)=784.378 temperature=978.233 | | Etotal =769.825 grad(E)=59.080 E(BOND)=238.900 E(ANGL)=350.487 | | E(IMPR)=71.841 E(VDW )=23.643 E(CDIH)=66.307 E(NOE )=18.645 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1561.273 E(kin)=819.890 temperature=1022.522 | | Etotal =741.383 grad(E)=58.323 E(BOND)=188.814 E(ANGL)=390.275 | | E(IMPR)=63.563 E(VDW )=27.069 E(CDIH)=44.786 E(NOE )=26.877 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1557.361 E(kin)=802.455 temperature=1000.777 | | Etotal =754.907 grad(E)=57.794 E(BOND)=212.315 E(ANGL)=378.155 | | E(IMPR)=72.722 E(VDW )=26.094 E(CDIH)=45.415 E(NOE )=20.205 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1534.568 E(kin)=791.839 temperature=987.538 | | Etotal =742.729 grad(E)=57.923 E(BOND)=212.861 E(ANGL)=356.934 | | E(IMPR)=70.605 E(VDW )=24.538 E(CDIH)=39.841 E(NOE )=37.950 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1574.468 E(kin)=804.197 temperature=1002.950 | | Etotal =770.271 grad(E)=59.433 E(BOND)=251.259 E(ANGL)=335.146 | | E(IMPR)=94.363 E(VDW )=22.781 E(CDIH)=46.503 E(NOE )=20.217 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1591.275 E(kin)=764.061 temperature=952.894 | | Etotal =827.214 grad(E)=59.126 E(BOND)=201.029 E(ANGL)=421.431 | | E(IMPR)=97.984 E(VDW )=26.078 E(CDIH)=68.164 E(NOE )=12.528 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1647.040 E(kin)=814.419 temperature=1015.699 | | Etotal =832.621 grad(E)=57.216 E(BOND)=210.796 E(ANGL)=380.578 | | E(IMPR)=110.601 E(VDW )=30.834 E(CDIH)=71.171 E(NOE )=28.641 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1666.583 E(kin)=786.447 temperature=980.813 | | Etotal =880.136 grad(E)=59.485 E(BOND)=213.589 E(ANGL)=401.512 | | E(IMPR)=122.407 E(VDW )=28.853 E(CDIH)=70.511 E(NOE )=43.265 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1646.559 E(kin)=777.060 temperature=969.107 | | Etotal =869.499 grad(E)=59.169 E(BOND)=247.577 E(ANGL)=401.261 | | E(IMPR)=79.337 E(VDW )=24.374 E(CDIH)=83.252 E(NOE )=33.697 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1615.974 E(kin)=809.676 temperature=1009.784 | | Etotal =806.298 grad(E)=61.660 E(BOND)=222.103 E(ANGL)=391.432 | | E(IMPR)=83.849 E(VDW )=23.833 E(CDIH)=56.299 E(NOE )=28.781 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1584.650 E(kin)=833.606 temperature=1039.628 | | Etotal =751.043 grad(E)=53.068 E(BOND)=195.834 E(ANGL)=362.332 | | E(IMPR)=87.177 E(VDW )=24.631 E(CDIH)=58.427 E(NOE )=22.643 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1566.478 E(kin)=797.496 temperature=994.592 | | Etotal =768.982 grad(E)=56.811 E(BOND)=217.460 E(ANGL)=370.987 | | E(IMPR)=77.051 E(VDW )=26.488 E(CDIH)=56.955 E(NOE )=20.041 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1565.419 E(kin)=832.028 temperature=1037.659 | | Etotal =733.391 grad(E)=56.776 E(BOND)=211.229 E(ANGL)=335.089 | | E(IMPR)=58.853 E(VDW )=28.471 E(CDIH)=72.886 E(NOE )=26.863 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1609.679 E(kin)=800.133 temperature=997.882 | | Etotal =809.545 grad(E)=58.114 E(BOND)=229.774 E(ANGL)=370.613 | | E(IMPR)=77.259 E(VDW )=28.850 E(CDIH)=60.607 E(NOE )=42.443 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1579.975 E(kin)=813.851 temperature=1014.990 | | Etotal =766.124 grad(E)=57.403 E(BOND)=206.113 E(ANGL)=362.037 | | E(IMPR)=84.135 E(VDW )=30.067 E(CDIH)=57.296 E(NOE )=26.477 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1591.345 E(kin)=777.924 temperature=970.184 | | Etotal =813.421 grad(E)=58.809 E(BOND)=237.670 E(ANGL)=358.924 | | E(IMPR)=95.980 E(VDW )=35.128 E(CDIH)=61.478 E(NOE )=24.242 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1578.258 E(kin)=788.840 temperature=983.798 | | Etotal =789.417 grad(E)=59.408 E(BOND)=185.838 E(ANGL)=415.299 | | E(IMPR)=86.721 E(VDW )=34.466 E(CDIH)=50.280 E(NOE )=16.813 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1616.519 E(kin)=805.498 temperature=1004.573 | | Etotal =811.020 grad(E)=59.336 E(BOND)=225.544 E(ANGL)=393.382 | | E(IMPR)=88.652 E(VDW )=33.720 E(CDIH)=49.057 E(NOE )=20.664 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1573.073 E(kin)=842.226 temperature=1050.377 | | Etotal =730.847 grad(E)=58.585 E(BOND)=205.403 E(ANGL)=348.306 | | E(IMPR)=79.287 E(VDW )=35.465 E(CDIH)=43.582 E(NOE )=18.804 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1568.430 E(kin)=777.172 temperature=969.246 | | Etotal =791.259 grad(E)=59.006 E(BOND)=228.638 E(ANGL)=392.863 | | E(IMPR)=70.173 E(VDW )=36.793 E(CDIH)=43.218 E(NOE )=19.573 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1556.830 E(kin)=773.180 temperature=964.267 | | Etotal =783.650 grad(E)=58.730 E(BOND)=231.965 E(ANGL)=365.531 | | E(IMPR)=77.392 E(VDW )=37.356 E(CDIH)=53.503 E(NOE )=17.903 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1580.050 E(kin)=833.139 temperature=1039.045 | | Etotal =746.911 grad(E)=59.459 E(BOND)=211.328 E(ANGL)=338.068 | | E(IMPR)=76.565 E(VDW )=33.450 E(CDIH)=55.988 E(NOE )=31.511 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1604.205 E(kin)=793.840 temperature=990.033 | | Etotal =810.365 grad(E)=58.735 E(BOND)=240.550 E(ANGL)=374.613 | | E(IMPR)=83.275 E(VDW )=30.632 E(CDIH)=48.087 E(NOE )=33.206 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1606.562 E(kin)=771.323 temperature=961.951 | | Etotal =835.239 grad(E)=61.691 E(BOND)=261.418 E(ANGL)=374.480 | | E(IMPR)=80.009 E(VDW )=26.642 E(CDIH)=44.226 E(NOE )=48.465 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1612.479 E(kin)=824.796 temperature=1028.640 | | Etotal =787.683 grad(E)=60.625 E(BOND)=248.269 E(ANGL)=361.908 | | E(IMPR)=73.484 E(VDW )=26.030 E(CDIH)=50.139 E(NOE )=27.853 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1603.061 E(kin)=804.385 temperature=1003.185 | | Etotal =798.675 grad(E)=64.098 E(BOND)=249.777 E(ANGL)=370.307 | | E(IMPR)=67.061 E(VDW )=23.973 E(CDIH)=49.388 E(NOE )=38.169 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1585.509 E(kin)=817.800 temperature=1019.915 | | Etotal =767.709 grad(E)=59.226 E(BOND)=212.277 E(ANGL)=388.068 | | E(IMPR)=73.955 E(VDW )=23.938 E(CDIH)=52.025 E(NOE )=17.446 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1587.854 E(kin)=797.935 temperature=995.140 | | Etotal =789.919 grad(E)=59.104 E(BOND)=212.689 E(ANGL)=397.449 | | E(IMPR)=68.694 E(VDW )=22.061 E(CDIH)=57.613 E(NOE )=31.414 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1606.840 E(kin)=841.033 temperature=1048.890 | | Etotal =765.806 grad(E)=57.976 E(BOND)=202.902 E(ANGL)=342.341 | | E(IMPR)=101.628 E(VDW )=21.077 E(CDIH)=56.717 E(NOE )=41.141 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1582.153 E(kin)=831.626 temperature=1037.158 | | Etotal =750.527 grad(E)=59.454 E(BOND)=215.068 E(ANGL)=355.428 | | E(IMPR)=75.195 E(VDW )=21.855 E(CDIH)=56.677 E(NOE )=26.304 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1578.554 E(kin)=790.001 temperature=985.246 | | Etotal =788.553 grad(E)=60.007 E(BOND)=250.669 E(ANGL)=369.975 | | E(IMPR)=78.442 E(VDW )=25.744 E(CDIH)=53.715 E(NOE )=10.008 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1598.224 E(kin)=801.969 temperature=1000.171 | | Etotal =796.255 grad(E)=59.600 E(BOND)=247.900 E(ANGL)=349.598 | | E(IMPR)=89.500 E(VDW )=30.839 E(CDIH)=50.482 E(NOE )=27.937 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1619.121 E(kin)=761.880 temperature=950.175 | | Etotal =857.241 grad(E)=62.611 E(BOND)=249.929 E(ANGL)=407.460 | | E(IMPR)=83.054 E(VDW )=32.673 E(CDIH)=59.949 E(NOE )=24.176 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1582.006 E(kin)=851.036 temperature=1061.366 | | Etotal =730.970 grad(E)=56.533 E(BOND)=225.579 E(ANGL)=326.237 | | E(IMPR)=60.276 E(VDW )=29.183 E(CDIH)=52.072 E(NOE )=37.624 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1575.813 E(kin)=809.372 temperature=1009.404 | | Etotal =766.440 grad(E)=57.875 E(BOND)=208.497 E(ANGL)=390.982 | | E(IMPR)=76.234 E(VDW )=23.420 E(CDIH)=46.396 E(NOE )=20.910 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1540.291 E(kin)=843.089 temperature=1051.454 | | Etotal =697.203 grad(E)=58.050 E(BOND)=204.491 E(ANGL)=340.922 | | E(IMPR)=61.182 E(VDW )=21.724 E(CDIH)=44.631 E(NOE )=24.252 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1562.996 E(kin)=806.489 temperature=1005.809 | | Etotal =756.507 grad(E)=58.621 E(BOND)=235.414 E(ANGL)=328.564 | | E(IMPR)=77.691 E(VDW )=23.113 E(CDIH)=52.692 E(NOE )=39.033 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1587.161 E(kin)=823.794 temperature=1027.390 | | Etotal =763.367 grad(E)=56.705 E(BOND)=199.052 E(ANGL)=358.144 | | E(IMPR)=94.923 E(VDW )=24.798 E(CDIH)=50.494 E(NOE )=35.957 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1596.695 E(kin)=772.190 temperature=963.032 | | Etotal =824.505 grad(E)=59.612 E(BOND)=228.933 E(ANGL)=403.100 | | E(IMPR)=91.324 E(VDW )=28.212 E(CDIH)=36.305 E(NOE )=36.632 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1599.820 E(kin)=806.089 temperature=1005.310 | | Etotal =793.730 grad(E)=57.881 E(BOND)=209.903 E(ANGL)=410.133 | | E(IMPR)=95.251 E(VDW )=31.426 E(CDIH)=34.846 E(NOE )=12.171 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1601.716 E(kin)=766.297 temperature=955.683 | | Etotal =835.420 grad(E)=60.786 E(BOND)=235.221 E(ANGL)=394.619 | | E(IMPR)=106.779 E(VDW )=34.694 E(CDIH)=32.403 E(NOE )=31.705 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1642.838 E(kin)=772.715 temperature=963.688 | | Etotal =870.123 grad(E)=59.387 E(BOND)=213.508 E(ANGL)=439.664 | | E(IMPR)=108.519 E(VDW )=36.646 E(CDIH)=39.929 E(NOE )=31.858 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1629.686 E(kin)=762.263 temperature=950.653 | | Etotal =867.423 grad(E)=63.910 E(BOND)=259.109 E(ANGL)=400.665 | | E(IMPR)=109.390 E(VDW )=39.448 E(CDIH)=36.066 E(NOE )=22.745 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1638.538 E(kin)=786.761 temperature=981.205 | | Etotal =851.776 grad(E)=64.059 E(BOND)=253.624 E(ANGL)=398.812 | | E(IMPR)=92.723 E(VDW )=41.184 E(CDIH)=36.094 E(NOE )=29.339 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1643.086 E(kin)=787.477 temperature=982.098 | | Etotal =855.609 grad(E)=61.007 E(BOND)=224.826 E(ANGL)=432.361 | | E(IMPR)=93.684 E(VDW )=38.316 E(CDIH)=36.704 E(NOE )=29.718 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1646.410 E(kin)=762.434 temperature=950.866 | | Etotal =883.976 grad(E)=62.485 E(BOND)=242.623 E(ANGL)=418.245 | | E(IMPR)=116.749 E(VDW )=33.826 E(CDIH)=27.807 E(NOE )=44.725 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1600.691 E(kin)=779.566 temperature=972.231 | | Etotal =821.125 grad(E)=62.491 E(BOND)=245.434 E(ANGL)=407.314 | | E(IMPR)=84.582 E(VDW )=30.227 E(CDIH)=34.012 E(NOE )=19.556 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1615.442 E(kin)=772.084 temperature=962.900 | | Etotal =843.359 grad(E)=64.433 E(BOND)=247.177 E(ANGL)=409.070 | | E(IMPR)=91.416 E(VDW )=24.288 E(CDIH)=36.166 E(NOE )=35.243 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1581.200 E(kin)=812.282 temperature=1013.034 | | Etotal =768.918 grad(E)=59.778 E(BOND)=231.552 E(ANGL)=354.915 | | E(IMPR)=92.229 E(VDW )=23.056 E(CDIH)=33.830 E(NOE )=33.336 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1605.531 E(kin)=806.359 temperature=1005.646 | | Etotal =799.172 grad(E)=62.111 E(BOND)=247.379 E(ANGL)=366.548 | | E(IMPR)=77.318 E(VDW )=21.155 E(CDIH)=34.994 E(NOE )=51.780 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1604.771 E(kin)=786.588 temperature=980.989 | | Etotal =818.183 grad(E)=59.795 E(BOND)=224.474 E(ANGL)=437.881 | | E(IMPR)=69.976 E(VDW )=22.580 E(CDIH)=38.264 E(NOE )=25.007 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1606.038 E(kin)=797.358 temperature=994.421 | | Etotal =808.680 grad(E)=59.959 E(BOND)=196.484 E(ANGL)=439.093 | | E(IMPR)=80.618 E(VDW )=22.184 E(CDIH)=34.190 E(NOE )=36.111 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1594.350 E(kin)=856.028 temperature=1067.591 | | Etotal =738.322 grad(E)=59.982 E(BOND)=225.856 E(ANGL)=358.302 | | E(IMPR)=65.588 E(VDW )=22.596 E(CDIH)=29.331 E(NOE )=36.649 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1589.688 E(kin)=785.544 temperature=979.687 | | Etotal =804.144 grad(E)=63.223 E(BOND)=239.252 E(ANGL)=372.508 | | E(IMPR)=104.523 E(VDW )=19.244 E(CDIH)=32.230 E(NOE )=36.388 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1594.724 E(kin)=762.518 temperature=950.970 | | Etotal =832.206 grad(E)=61.191 E(BOND)=233.974 E(ANGL)=431.941 | | E(IMPR)=93.341 E(VDW )=19.280 E(CDIH)=35.190 E(NOE )=18.480 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1562.597 E(kin)=839.400 temperature=1046.853 | | Etotal =723.197 grad(E)=59.443 E(BOND)=224.164 E(ANGL)=340.707 | | E(IMPR)=81.391 E(VDW )=17.111 E(CDIH)=38.566 E(NOE )=21.259 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1533.920 E(kin)=804.176 temperature=1002.924 | | Etotal =729.743 grad(E)=60.082 E(BOND)=185.665 E(ANGL)=396.257 | | E(IMPR)=79.838 E(VDW )=16.703 E(CDIH)=31.748 E(NOE )=19.533 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1544.252 E(kin)=810.777 temperature=1011.157 | | Etotal =733.474 grad(E)=63.601 E(BOND)=257.672 E(ANGL)=319.784 | | E(IMPR)=84.790 E(VDW )=18.307 E(CDIH)=31.127 E(NOE )=21.795 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1571.037 E(kin)=757.786 temperature=945.069 | | Etotal =813.250 grad(E)=62.587 E(BOND)=234.278 E(ANGL)=416.964 | | E(IMPR)=87.554 E(VDW )=19.743 E(CDIH)=30.301 E(NOE )=24.410 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1596.530 E(kin)=762.421 temperature=950.850 | | Etotal =834.108 grad(E)=65.704 E(BOND)=276.241 E(ANGL)=373.546 | | E(IMPR)=92.954 E(VDW )=21.660 E(CDIH)=45.966 E(NOE )=23.742 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1628.762 E(kin)=790.816 temperature=986.262 | | Etotal =837.945 grad(E)=63.468 E(BOND)=230.834 E(ANGL)=412.001 | | E(IMPR)=94.823 E(VDW )=21.537 E(CDIH)=48.294 E(NOE )=30.457 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1609.560 E(kin)=795.763 temperature=992.431 | | Etotal =813.797 grad(E)=64.936 E(BOND)=237.962 E(ANGL)=378.480 | | E(IMPR)=97.505 E(VDW )=23.927 E(CDIH)=44.597 E(NOE )=31.327 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1616.910 E(kin)=826.159 temperature=1030.339 | | Etotal =790.751 grad(E)=64.095 E(BOND)=241.352 E(ANGL)=368.563 | | E(IMPR)=90.312 E(VDW )=24.343 E(CDIH)=46.127 E(NOE )=20.054 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1620.417 E(kin)=771.674 temperature=962.389 | | Etotal =848.743 grad(E)=63.052 E(BOND)=238.526 E(ANGL)=422.032 | | E(IMPR)=83.861 E(VDW )=25.976 E(CDIH)=45.557 E(NOE )=32.792 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1610.245 E(kin)=808.576 temperature=1008.411 | | Etotal =801.669 grad(E)=63.254 E(BOND)=258.780 E(ANGL)=377.660 | | E(IMPR)=64.470 E(VDW )=26.340 E(CDIH)=55.129 E(NOE )=19.289 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1633.137 E(kin)=815.048 temperature=1016.483 | | Etotal =818.089 grad(E)=62.710 E(BOND)=239.991 E(ANGL)=397.111 | | E(IMPR)=84.921 E(VDW )=24.172 E(CDIH)=58.802 E(NOE )=13.092 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1597.510 E(kin)=828.482 temperature=1033.237 | | Etotal =769.029 grad(E)=60.568 E(BOND)=230.589 E(ANGL)=348.911 | | E(IMPR)=102.399 E(VDW )=21.042 E(CDIH)=50.491 E(NOE )=15.597 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1603.556 E(kin)=852.169 temperature=1062.779 | | Etotal =751.387 grad(E)=60.333 E(BOND)=221.334 E(ANGL)=347.710 | | E(IMPR)=100.794 E(VDW )=18.870 E(CDIH)=43.118 E(NOE )=19.561 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1588.535 E(kin)=806.900 temperature=1006.320 | | Etotal =781.636 grad(E)=63.639 E(BOND)=237.238 E(ANGL)=384.763 | | E(IMPR)=82.980 E(VDW )=16.932 E(CDIH)=42.938 E(NOE )=16.784 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1567.261 E(kin)=811.122 temperature=1011.586 | | Etotal =756.140 grad(E)=60.787 E(BOND)=237.371 E(ANGL)=359.565 | | E(IMPR)=77.742 E(VDW )=15.538 E(CDIH)=44.762 E(NOE )=21.162 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1577.283 E(kin)=786.284 temperature=980.609 | | Etotal =790.999 grad(E)=63.998 E(BOND)=276.472 E(ANGL)=345.434 | | E(IMPR)=88.742 E(VDW )=16.332 E(CDIH)=45.700 E(NOE )=18.319 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1597.233 E(kin)=817.761 temperature=1019.866 | | Etotal =779.472 grad(E)=61.536 E(BOND)=254.051 E(ANGL)=355.853 | | E(IMPR)=95.070 E(VDW )=17.342 E(CDIH)=37.788 E(NOE )=19.368 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1599.983 E(kin)=791.272 temperature=986.831 | | Etotal =808.710 grad(E)=60.516 E(BOND)=246.153 E(ANGL)=384.365 | | E(IMPR)=81.504 E(VDW )=18.553 E(CDIH)=41.676 E(NOE )=36.459 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1626.388 E(kin)=835.771 temperature=1042.328 | | Etotal =790.617 grad(E)=61.077 E(BOND)=253.703 E(ANGL)=361.121 | | E(IMPR)=80.696 E(VDW )=18.038 E(CDIH)=47.529 E(NOE )=29.530 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1595.571 E(kin)=802.146 temperature=1000.392 | | Etotal =793.425 grad(E)=61.074 E(BOND)=254.381 E(ANGL)=368.444 | | E(IMPR)=79.080 E(VDW )=17.536 E(CDIH)=53.621 E(NOE )=20.363 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1604.049 E(kin)=800.912 temperature=998.853 | | Etotal =803.137 grad(E)=61.586 E(BOND)=234.100 E(ANGL)=391.504 | | E(IMPR)=86.481 E(VDW )=15.671 E(CDIH)=59.313 E(NOE )=16.068 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1605.511 E(kin)=854.729 temperature=1065.971 | | Etotal =750.782 grad(E)=61.949 E(BOND)=236.619 E(ANGL)=359.954 | | E(IMPR)=81.089 E(VDW )=16.823 E(CDIH)=41.392 E(NOE )=14.906 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1580.880 E(kin)=798.119 temperature=995.369 | | Etotal =782.761 grad(E)=61.426 E(BOND)=263.428 E(ANGL)=354.635 | | E(IMPR)=85.833 E(VDW )=17.639 E(CDIH)=49.885 E(NOE )=11.341 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1604.559 E(kin)=786.227 temperature=980.539 | | Etotal =818.332 grad(E)=64.461 E(BOND)=262.793 E(ANGL)=376.248 | | E(IMPR)=85.879 E(VDW )=18.729 E(CDIH)=58.365 E(NOE )=16.319 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1620.199 E(kin)=803.442 temperature=1002.008 | | Etotal =816.757 grad(E)=64.031 E(BOND)=279.406 E(ANGL)=357.013 | | E(IMPR)=74.055 E(VDW )=21.618 E(CDIH)=61.134 E(NOE )=23.532 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1643.751 E(kin)=772.452 temperature=963.360 | | Etotal =871.299 grad(E)=66.924 E(BOND)=278.501 E(ANGL)=360.373 | | E(IMPR)=116.940 E(VDW )=21.352 E(CDIH)=74.080 E(NOE )=20.051 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1665.696 E(kin)=784.435 temperature=978.304 | | Etotal =881.261 grad(E)=65.249 E(BOND)=301.220 E(ANGL)=382.201 | | E(IMPR)=84.311 E(VDW )=18.717 E(CDIH)=71.458 E(NOE )=23.353 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1650.840 E(kin)=784.053 temperature=977.828 | | Etotal =866.787 grad(E)=65.464 E(BOND)=232.741 E(ANGL)=426.261 | | E(IMPR)=105.164 E(VDW )=17.661 E(CDIH)=71.673 E(NOE )=13.287 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1643.004 E(kin)=766.750 temperature=956.249 | | Etotal =876.253 grad(E)=65.436 E(BOND)=292.250 E(ANGL)=378.320 | | E(IMPR)=86.621 E(VDW )=16.589 E(CDIH)=75.797 E(NOE )=26.676 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1641.373 E(kin)=821.323 temperature=1024.309 | | Etotal =820.050 grad(E)=64.210 E(BOND)=250.739 E(ANGL)=388.341 | | E(IMPR)=64.468 E(VDW )=18.456 E(CDIH)=80.190 E(NOE )=17.856 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1648.409 E(kin)=809.105 temperature=1009.071 | | Etotal =839.304 grad(E)=66.233 E(BOND)=259.710 E(ANGL)=395.189 | | E(IMPR)=79.569 E(VDW )=19.518 E(CDIH)=71.516 E(NOE )=13.801 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1628.025 E(kin)=799.767 temperature=997.425 | | Etotal =828.258 grad(E)=62.083 E(BOND)=260.554 E(ANGL)=360.229 | | E(IMPR)=94.974 E(VDW )=23.267 E(CDIH)=62.329 E(NOE )=26.904 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1659.592 E(kin)=811.487 temperature=1012.042 | | Etotal =848.105 grad(E)=64.103 E(BOND)=242.505 E(ANGL)=404.339 | | E(IMPR)=75.233 E(VDW )=22.742 E(CDIH)=72.523 E(NOE )=30.764 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1646.044 E(kin)=822.384 temperature=1025.631 | | Etotal =823.661 grad(E)=64.302 E(BOND)=236.452 E(ANGL)=392.606 | | E(IMPR)=81.859 E(VDW )=25.000 E(CDIH)=49.105 E(NOE )=38.638 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1656.250 E(kin)=812.369 temperature=1013.142 | | Etotal =843.881 grad(E)=64.543 E(BOND)=253.432 E(ANGL)=400.147 | | E(IMPR)=92.857 E(VDW )=23.714 E(CDIH)=45.771 E(NOE )=27.960 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1649.833 E(kin)=784.390 temperature=978.248 | | Etotal =865.443 grad(E)=65.914 E(BOND)=264.475 E(ANGL)=424.352 | | E(IMPR)=89.480 E(VDW )=23.719 E(CDIH)=43.673 E(NOE )=19.744 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1637.220 E(kin)=857.037 temperature=1068.850 | | Etotal =780.183 grad(E)=61.266 E(BOND)=230.900 E(ANGL)=369.742 | | E(IMPR)=85.355 E(VDW )=21.792 E(CDIH)=44.665 E(NOE )=27.729 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1616.596 E(kin)=831.421 temperature=1036.903 | | Etotal =785.175 grad(E)=64.926 E(BOND)=247.247 E(ANGL)=368.995 | | E(IMPR)=75.344 E(VDW )=23.221 E(CDIH)=37.724 E(NOE )=32.644 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1659.825 E(kin)=818.702 temperature=1021.040 | | Etotal =841.123 grad(E)=66.700 E(BOND)=267.521 E(ANGL)=399.300 | | E(IMPR)=80.597 E(VDW )=25.613 E(CDIH)=47.818 E(NOE )=20.273 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1644.992 E(kin)=773.993 temperature=965.281 | | Etotal =870.999 grad(E)=67.957 E(BOND)=255.918 E(ANGL)=427.013 | | E(IMPR)=89.080 E(VDW )=25.406 E(CDIH)=52.600 E(NOE )=20.982 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1620.863 E(kin)=802.301 temperature=1000.586 | | Etotal =818.562 grad(E)=67.782 E(BOND)=320.456 E(ANGL)=315.222 | | E(IMPR)=89.852 E(VDW )=26.405 E(CDIH)=41.569 E(NOE )=25.058 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1611.339 E(kin)=825.778 temperature=1029.865 | | Etotal =785.561 grad(E)=64.906 E(BOND)=270.404 E(ANGL)=325.145 | | E(IMPR)=90.885 E(VDW )=28.674 E(CDIH)=53.746 E(NOE )=16.706 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1606.081 E(kin)=783.527 temperature=977.171 | | Etotal =822.555 grad(E)=63.874 E(BOND)=245.524 E(ANGL)=410.328 | | E(IMPR)=71.190 E(VDW )=29.352 E(CDIH)=50.935 E(NOE )=15.226 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1616.565 E(kin)=823.814 temperature=1027.416 | | Etotal =792.751 grad(E)=66.373 E(BOND)=268.252 E(ANGL)=348.828 | | E(IMPR)=73.627 E(VDW )=32.671 E(CDIH)=49.603 E(NOE )=19.771 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1626.137 E(kin)=794.727 temperature=991.139 | | Etotal =831.410 grad(E)=66.348 E(BOND)=259.378 E(ANGL)=392.183 | | E(IMPR)=68.134 E(VDW )=33.948 E(CDIH)=44.594 E(NOE )=33.172 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1612.737 E(kin)=803.342 temperature=1001.884 | | Etotal =809.395 grad(E)=63.869 E(BOND)=257.966 E(ANGL)=379.649 | | E(IMPR)=71.513 E(VDW )=33.485 E(CDIH)=44.341 E(NOE )=22.442 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1641.752 E(kin)=784.188 temperature=977.996 | | Etotal =857.563 grad(E)=67.250 E(BOND)=265.660 E(ANGL)=400.807 | | E(IMPR)=92.417 E(VDW )=34.354 E(CDIH)=44.175 E(NOE )=20.150 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1627.153 E(kin)=800.873 temperature=998.804 | | Etotal =826.280 grad(E)=64.772 E(BOND)=268.577 E(ANGL)=375.206 | | E(IMPR)=79.994 E(VDW )=34.775 E(CDIH)=36.540 E(NOE )=31.188 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1614.474 E(kin)=805.594 temperature=1004.692 | | Etotal =808.880 grad(E)=63.724 E(BOND)=242.641 E(ANGL)=382.444 | | E(IMPR)=84.776 E(VDW )=35.169 E(CDIH)=38.431 E(NOE )=25.419 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1602.812 E(kin)=819.131 temperature=1021.575 | | Etotal =783.681 grad(E)=62.820 E(BOND)=256.271 E(ANGL)=355.519 | | E(IMPR)=88.264 E(VDW )=33.478 E(CDIH)=37.072 E(NOE )=13.077 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1606.551 E(kin)=775.426 temperature=967.068 | | Etotal =831.125 grad(E)=68.847 E(BOND)=265.644 E(ANGL)=395.998 | | E(IMPR)=80.342 E(VDW )=32.976 E(CDIH)=27.243 E(NOE )=28.921 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1607.535 E(kin)=778.980 temperature=971.501 | | Etotal =828.554 grad(E)=66.385 E(BOND)=257.502 E(ANGL)=374.294 | | E(IMPR)=99.535 E(VDW )=31.241 E(CDIH)=43.549 E(NOE )=22.434 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1590.870 E(kin)=829.446 temperature=1034.440 | | Etotal =761.424 grad(E)=65.634 E(BOND)=241.742 E(ANGL)=361.681 | | E(IMPR)=67.211 E(VDW )=29.765 E(CDIH)=31.526 E(NOE )=29.498 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1607.431 E(kin)=818.488 temperature=1020.773 | | Etotal =788.943 grad(E)=65.478 E(BOND)=237.858 E(ANGL)=383.215 | | E(IMPR)=83.632 E(VDW )=27.843 E(CDIH)=38.836 E(NOE )=17.559 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1633.729 E(kin)=805.849 temperature=1005.010 | | Etotal =827.880 grad(E)=69.373 E(BOND)=306.565 E(ANGL)=346.099 | | E(IMPR)=83.326 E(VDW )=24.441 E(CDIH)=41.647 E(NOE )=25.801 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1600.571 E(kin)=769.314 temperature=959.445 | | Etotal =831.258 grad(E)=69.397 E(BOND)=298.544 E(ANGL)=360.934 | | E(IMPR)=74.782 E(VDW )=23.693 E(CDIH)=41.437 E(NOE )=31.868 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1615.614 E(kin)=795.390 temperature=991.967 | | Etotal =820.224 grad(E)=65.276 E(BOND)=260.174 E(ANGL)=396.020 | | E(IMPR)=74.200 E(VDW )=23.217 E(CDIH)=45.040 E(NOE )=21.573 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1618.226 E(kin)=765.007 temperature=954.075 | | Etotal =853.219 grad(E)=67.039 E(BOND)=259.560 E(ANGL)=432.434 | | E(IMPR)=69.007 E(VDW )=20.877 E(CDIH)=36.744 E(NOE )=34.597 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1604.032 E(kin)=767.895 temperature=957.677 | | Etotal =836.137 grad(E)=67.244 E(BOND)=267.867 E(ANGL)=384.087 | | E(IMPR)=97.865 E(VDW )=21.059 E(CDIH)=34.595 E(NOE )=30.662 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1632.026 E(kin)=781.518 temperature=974.666 | | Etotal =850.508 grad(E)=70.386 E(BOND)=316.676 E(ANGL)=377.577 | | E(IMPR)=71.478 E(VDW )=22.592 E(CDIH)=39.842 E(NOE )=22.344 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1669.688 E(kin)=841.160 temperature=1049.049 | | Etotal =828.527 grad(E)=68.256 E(BOND)=260.452 E(ANGL)=400.120 | | E(IMPR)=73.451 E(VDW )=22.427 E(CDIH)=45.764 E(NOE )=26.313 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1641.742 E(kin)=775.315 temperature=966.929 | | Etotal =866.427 grad(E)=68.128 E(BOND)=295.325 E(ANGL)=377.351 | | E(IMPR)=110.925 E(VDW )=20.257 E(CDIH)=37.162 E(NOE )=25.407 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1603.259 E(kin)=801.016 temperature=998.983 | | Etotal =802.243 grad(E)=65.550 E(BOND)=247.940 E(ANGL)=368.425 | | E(IMPR)=80.566 E(VDW )=21.361 E(CDIH)=33.133 E(NOE )=50.817 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1637.716 E(kin)=790.847 temperature=986.300 | | Etotal =846.869 grad(E)=68.142 E(BOND)=261.941 E(ANGL)=409.084 | | E(IMPR)=101.403 E(VDW )=24.061 E(CDIH)=34.886 E(NOE )=15.494 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1668.327 E(kin)=793.712 temperature=989.874 | | Etotal =874.615 grad(E)=68.973 E(BOND)=312.789 E(ANGL)=396.570 | | E(IMPR)=76.092 E(VDW )=26.233 E(CDIH)=36.553 E(NOE )=26.378 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1655.462 E(kin)=852.545 temperature=1063.247 | | Etotal =802.917 grad(E)=66.913 E(BOND)=287.901 E(ANGL)=330.612 | | E(IMPR)=91.599 E(VDW )=24.742 E(CDIH)=44.838 E(NOE )=23.224 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1663.038 E(kin)=795.138 temperature=991.652 | | Etotal =867.900 grad(E)=67.595 E(BOND)=300.201 E(ANGL)=388.502 | | E(IMPR)=75.261 E(VDW )=22.276 E(CDIH)=47.195 E(NOE )=34.464 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1632.958 E(kin)=857.314 temperature=1069.194 | | Etotal =775.644 grad(E)=67.209 E(BOND)=256.651 E(ANGL)=373.913 | | E(IMPR)=63.002 E(VDW )=18.291 E(CDIH)=36.882 E(NOE )=26.905 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1599.273 E(kin)=767.390 temperature=957.046 | | Etotal =831.884 grad(E)=66.935 E(BOND)=276.659 E(ANGL)=394.037 | | E(IMPR)=78.867 E(VDW )=18.096 E(CDIH)=27.670 E(NOE )=36.555 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1603.051 E(kin)=832.325 temperature=1038.030 | | Etotal =770.726 grad(E)=65.456 E(BOND)=266.476 E(ANGL)=345.932 | | E(IMPR)=84.758 E(VDW )=16.707 E(CDIH)=32.282 E(NOE )=24.571 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1603.962 E(kin)=811.877 temperature=1012.528 | | Etotal =792.085 grad(E)=68.725 E(BOND)=299.401 E(ANGL)=356.194 | | E(IMPR)=59.203 E(VDW )=17.121 E(CDIH)=39.910 E(NOE )=20.256 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1590.468 E(kin)=814.947 temperature=1016.357 | | Etotal =775.521 grad(E)=65.743 E(BOND)=284.815 E(ANGL)=349.293 | | E(IMPR)=69.133 E(VDW )=17.037 E(CDIH)=33.002 E(NOE )=22.242 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1601.963 E(kin)=815.922 temperature=1017.573 | | Etotal =786.041 grad(E)=65.730 E(BOND)=254.088 E(ANGL)=371.650 | | E(IMPR)=79.738 E(VDW )=17.245 E(CDIH)=26.429 E(NOE )=36.891 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1607.417 E(kin)=784.176 temperature=977.981 | | Etotal =823.241 grad(E)=67.671 E(BOND)=264.503 E(ANGL)=403.843 | | E(IMPR)=77.127 E(VDW )=18.281 E(CDIH)=26.802 E(NOE )=32.686 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1572.302 E(kin)=819.343 temperature=1021.839 | | Etotal =752.959 grad(E)=64.862 E(BOND)=263.273 E(ANGL)=344.625 | | E(IMPR)=69.278 E(VDW )=18.815 E(CDIH)=39.276 E(NOE )=17.692 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1613.272 E(kin)=711.408 temperature=887.229 | | Etotal =901.864 grad(E)=71.024 E(BOND)=312.401 E(ANGL)=399.267 | | E(IMPR)=91.689 E(VDW )=18.463 E(CDIH)=53.439 E(NOE )=26.606 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1650.916 E(kin)=822.236 temperature=1025.448 | | Etotal =828.680 grad(E)=67.729 E(BOND)=270.350 E(ANGL)=388.346 | | E(IMPR)=94.775 E(VDW )=19.210 E(CDIH)=40.280 E(NOE )=15.719 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1641.220 E(kin)=767.112 temperature=956.700 | | Etotal =874.108 grad(E)=71.050 E(BOND)=291.064 E(ANGL)=402.935 | | E(IMPR)=97.051 E(VDW )=18.579 E(CDIH)=36.930 E(NOE )=27.548 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1627.884 E(kin)=786.292 temperature=980.620 | | Etotal =841.593 grad(E)=67.725 E(BOND)=314.914 E(ANGL)=386.964 | | E(IMPR)=66.746 E(VDW )=17.907 E(CDIH)=36.608 E(NOE )=18.453 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1627.417 E(kin)=790.784 temperature=986.222 | | Etotal =836.634 grad(E)=64.692 E(BOND)=239.171 E(ANGL)=435.803 | | E(IMPR)=92.836 E(VDW )=17.611 E(CDIH)=32.261 E(NOE )=18.950 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1638.307 E(kin)=757.642 temperature=944.890 | | Etotal =880.665 grad(E)=70.058 E(BOND)=322.453 E(ANGL)=388.750 | | E(IMPR)=97.086 E(VDW )=18.785 E(CDIH)=36.302 E(NOE )=17.289 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1625.289 E(kin)=819.362 temperature=1021.863 | | Etotal =805.927 grad(E)=69.268 E(BOND)=271.168 E(ANGL)=387.951 | | E(IMPR)=69.602 E(VDW )=19.200 E(CDIH)=40.732 E(NOE )=17.273 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1626.632 E(kin)=809.419 temperature=1009.463 | | Etotal =817.212 grad(E)=68.662 E(BOND)=281.591 E(ANGL)=389.919 | | E(IMPR)=80.619 E(VDW )=17.631 E(CDIH)=31.024 E(NOE )=16.429 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1599.767 E(kin)=826.296 temperature=1030.511 | | Etotal =773.471 grad(E)=68.464 E(BOND)=307.501 E(ANGL)=343.054 | | E(IMPR)=68.222 E(VDW )=15.692 E(CDIH)=26.244 E(NOE )=12.758 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1591.050 E(kin)=792.708 temperature=988.621 | | Etotal =798.342 grad(E)=67.387 E(BOND)=251.733 E(ANGL)=394.917 | | E(IMPR)=94.972 E(VDW )=16.003 E(CDIH)=22.779 E(NOE )=17.940 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1620.021 E(kin)=819.050 temperature=1021.474 | | Etotal =800.971 grad(E)=66.077 E(BOND)=272.409 E(ANGL)=399.799 | | E(IMPR)=79.990 E(VDW )=17.165 E(CDIH)=21.394 E(NOE )=10.215 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1601.815 E(kin)=852.304 temperature=1062.946 | | Etotal =749.511 grad(E)=66.270 E(BOND)=277.848 E(ANGL)=321.566 | | E(IMPR)=82.616 E(VDW )=18.456 E(CDIH)=26.525 E(NOE )=22.499 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1619.141 E(kin)=784.492 temperature=978.376 | | Etotal =834.649 grad(E)=68.669 E(BOND)=279.192 E(ANGL)=413.345 | | E(IMPR)=86.369 E(VDW )=19.909 E(CDIH)=19.965 E(NOE )=15.869 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1635.946 E(kin)=801.915 temperature=1000.104 | | Etotal =834.031 grad(E)=71.509 E(BOND)=294.949 E(ANGL)=391.052 | | E(IMPR)=73.155 E(VDW )=20.108 E(CDIH)=31.725 E(NOE )=23.043 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1620.572 E(kin)=800.863 temperature=998.792 | | Etotal =819.710 grad(E)=69.371 E(BOND)=310.702 E(ANGL)=355.185 | | E(IMPR)=78.007 E(VDW )=21.919 E(CDIH)=39.008 E(NOE )=14.889 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1608.402 E(kin)=767.106 temperature=956.693 | | Etotal =841.296 grad(E)=71.533 E(BOND)=321.476 E(ANGL)=371.444 | | E(IMPR)=77.841 E(VDW )=19.932 E(CDIH)=36.278 E(NOE )=14.325 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1639.788 E(kin)=797.041 temperature=994.025 | | Etotal =842.747 grad(E)=72.858 E(BOND)=287.657 E(ANGL)=380.875 | | E(IMPR)=95.079 E(VDW )=19.530 E(CDIH)=36.541 E(NOE )=23.065 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1641.015 E(kin)=820.898 temperature=1023.778 | | Etotal =820.117 grad(E)=68.077 E(BOND)=274.646 E(ANGL)=389.834 | | E(IMPR)=83.595 E(VDW )=20.581 E(CDIH)=33.910 E(NOE )=17.551 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1654.233 E(kin)=809.373 temperature=1009.405 | | Etotal =844.860 grad(E)=69.155 E(BOND)=304.291 E(ANGL)=387.427 | | E(IMPR)=80.463 E(VDW )=20.047 E(CDIH)=35.319 E(NOE )=17.314 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1617.773 E(kin)=852.770 temperature=1063.527 | | Etotal =765.004 grad(E)=67.317 E(BOND)=260.482 E(ANGL)=380.735 | | E(IMPR)=58.037 E(VDW )=18.567 E(CDIH)=30.378 E(NOE )=16.805 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1607.843 E(kin)=773.953 temperature=965.231 | | Etotal =833.890 grad(E)=72.997 E(BOND)=317.036 E(ANGL)=374.071 | | E(IMPR)=75.243 E(VDW )=17.828 E(CDIH)=29.685 E(NOE )=20.027 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1609.114 E(kin)=779.586 temperature=972.256 | | Etotal =829.528 grad(E)=69.848 E(BOND)=268.747 E(ANGL)=413.259 | | E(IMPR)=84.758 E(VDW )=18.728 E(CDIH)=34.234 E(NOE )=9.801 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1617.098 E(kin)=777.158 temperature=969.228 | | Etotal =839.940 grad(E)=71.995 E(BOND)=316.019 E(ANGL)=374.962 | | E(IMPR)=76.384 E(VDW )=18.923 E(CDIH)=30.158 E(NOE )=23.493 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1641.506 E(kin)=813.044 temperature=1013.984 | | Etotal =828.461 grad(E)=69.123 E(BOND)=294.429 E(ANGL)=365.618 | | E(IMPR)=109.946 E(VDW )=20.825 E(CDIH)=27.371 E(NOE )=10.272 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1624.454 E(kin)=810.753 temperature=1011.127 | | Etotal =813.701 grad(E)=68.792 E(BOND)=279.929 E(ANGL)=379.518 | | E(IMPR)=80.601 E(VDW )=22.380 E(CDIH)=35.091 E(NOE )=16.182 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1627.673 E(kin)=815.135 temperature=1016.591 | | Etotal =812.538 grad(E)=70.346 E(BOND)=293.975 E(ANGL)=359.791 | | E(IMPR)=92.114 E(VDW )=23.231 E(CDIH)=34.072 E(NOE )=9.355 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1610.789 E(kin)=782.101 temperature=975.393 | | Etotal =828.688 grad(E)=70.784 E(BOND)=326.897 E(ANGL)=352.140 | | E(IMPR)=73.692 E(VDW )=26.227 E(CDIH)=31.042 E(NOE )=18.690 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1615.391 E(kin)=829.242 temperature=1034.184 | | Etotal =786.149 grad(E)=68.282 E(BOND)=274.499 E(ANGL)=358.006 | | E(IMPR)=78.283 E(VDW )=26.475 E(CDIH)=41.490 E(NOE )=7.397 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1620.926 E(kin)=811.342 temperature=1011.861 | | Etotal =809.584 grad(E)=67.052 E(BOND)=263.426 E(ANGL)=381.382 | | E(IMPR)=75.711 E(VDW )=27.919 E(CDIH)=46.512 E(NOE )=14.635 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1625.560 E(kin)=783.101 temperature=976.640 | | Etotal =842.459 grad(E)=70.673 E(BOND)=315.930 E(ANGL)=385.120 | | E(IMPR)=68.463 E(VDW )=27.873 E(CDIH)=36.363 E(NOE )=8.710 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1631.420 E(kin)=835.470 temperature=1041.952 | | Etotal =795.950 grad(E)=68.347 E(BOND)=268.289 E(ANGL)=381.957 | | E(IMPR)=66.971 E(VDW )=28.255 E(CDIH)=41.793 E(NOE )=8.685 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1640.163 E(kin)=823.300 temperature=1026.774 | | Etotal =816.863 grad(E)=68.813 E(BOND)=305.437 E(ANGL)=342.824 | | E(IMPR)=81.251 E(VDW )=26.632 E(CDIH)=40.177 E(NOE )=20.541 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1641.671 E(kin)=830.135 temperature=1035.299 | | Etotal =811.536 grad(E)=66.461 E(BOND)=301.578 E(ANGL)=346.898 | | E(IMPR)=78.506 E(VDW )=24.329 E(CDIH)=32.951 E(NOE )=27.273 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1647.007 E(kin)=815.062 temperature=1016.500 | | Etotal =831.945 grad(E)=69.129 E(BOND)=251.575 E(ANGL)=404.843 | | E(IMPR)=83.191 E(VDW )=23.699 E(CDIH)=38.619 E(NOE )=30.018 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1628.030 E(kin)=779.195 temperature=971.769 | | Etotal =848.834 grad(E)=69.634 E(BOND)=293.561 E(ANGL)=416.090 | | E(IMPR)=63.583 E(VDW )=23.052 E(CDIH)=40.203 E(NOE )=12.345 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1653.230 E(kin)=796.098 temperature=992.849 | | Etotal =857.132 grad(E)=69.901 E(BOND)=290.144 E(ANGL)=386.828 | | E(IMPR)=89.986 E(VDW )=21.384 E(CDIH)=50.470 E(NOE )=18.320 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1628.531 E(kin)=803.170 temperature=1001.669 | | Etotal =825.361 grad(E)=69.292 E(BOND)=246.659 E(ANGL)=427.046 | | E(IMPR)=68.074 E(VDW )=19.419 E(CDIH)=38.580 E(NOE )=25.582 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1632.130 E(kin)=798.072 temperature=995.311 | | Etotal =834.058 grad(E)=70.546 E(BOND)=276.149 E(ANGL)=387.857 | | E(IMPR)=76.284 E(VDW )=19.306 E(CDIH)=45.639 E(NOE )=28.824 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1658.868 E(kin)=823.431 temperature=1026.938 | | Etotal =835.437 grad(E)=70.703 E(BOND)=297.668 E(ANGL)=397.693 | | E(IMPR)=74.067 E(VDW )=17.385 E(CDIH)=31.740 E(NOE )=16.883 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1626.813 E(kin)=806.117 temperature=1005.344 | | Etotal =820.697 grad(E)=70.451 E(BOND)=310.870 E(ANGL)=384.011 | | E(IMPR)=66.317 E(VDW )=15.951 E(CDIH)=24.764 E(NOE )=18.784 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1614.658 E(kin)=812.252 temperature=1012.996 | | Etotal =802.406 grad(E)=68.624 E(BOND)=269.924 E(ANGL)=380.876 | | E(IMPR)=88.739 E(VDW )=18.106 E(CDIH)=25.025 E(NOE )=19.737 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1609.059 E(kin)=823.222 temperature=1026.677 | | Etotal =785.837 grad(E)=69.399 E(BOND)=294.461 E(ANGL)=349.169 | | E(IMPR)=75.368 E(VDW )=21.519 E(CDIH)=31.187 E(NOE )=14.133 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1609.361 E(kin)=819.089 temperature=1021.522 | | Etotal =790.272 grad(E)=65.023 E(BOND)=261.182 E(ANGL)=382.146 | | E(IMPR)=76.446 E(VDW )=21.973 E(CDIH)=30.855 E(NOE )=17.670 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1617.290 E(kin)=850.781 temperature=1061.047 | | Etotal =766.509 grad(E)=66.642 E(BOND)=260.045 E(ANGL)=367.026 | | E(IMPR)=74.197 E(VDW )=21.008 E(CDIH)=36.804 E(NOE )=7.430 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1622.779 E(kin)=793.993 temperature=990.225 | | Etotal =828.785 grad(E)=70.299 E(BOND)=304.664 E(ANGL)=369.642 | | E(IMPR)=75.073 E(VDW )=18.587 E(CDIH)=41.147 E(NOE )=19.673 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1629.287 E(kin)=822.915 temperature=1026.294 | | Etotal =806.373 grad(E)=69.831 E(BOND)=292.823 E(ANGL)=359.895 | | E(IMPR)=80.641 E(VDW )=17.129 E(CDIH)=30.920 E(NOE )=24.964 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1621.393 E(kin)=779.037 temperature=971.572 | | Etotal =842.356 grad(E)=70.623 E(BOND)=287.182 E(ANGL)=399.760 | | E(IMPR)=74.535 E(VDW )=16.692 E(CDIH)=25.684 E(NOE )=38.503 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1638.678 E(kin)=760.590 temperature=948.566 | | Etotal =878.087 grad(E)=75.732 E(BOND)=302.946 E(ANGL)=424.069 | | E(IMPR)=81.251 E(VDW )=17.397 E(CDIH)=30.285 E(NOE )=22.140 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1629.485 E(kin)=821.877 temperature=1025.000 | | Etotal =807.608 grad(E)=68.063 E(BOND)=278.924 E(ANGL)=354.613 | | E(IMPR)=103.320 E(VDW )=16.638 E(CDIH)=32.628 E(NOE )=21.485 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1641.184 E(kin)=778.700 temperature=971.151 | | Etotal =862.484 grad(E)=71.609 E(BOND)=296.331 E(ANGL)=399.882 | | E(IMPR)=86.646 E(VDW )=16.759 E(CDIH)=46.220 E(NOE )=16.646 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1634.001 E(kin)=806.280 temperature=1005.548 | | Etotal =827.721 grad(E)=68.981 E(BOND)=294.769 E(ANGL)=390.195 | | E(IMPR)=67.066 E(VDW )=17.612 E(CDIH)=46.164 E(NOE )=11.915 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1618.548 E(kin)=804.657 temperature=1003.524 | | Etotal =813.891 grad(E)=68.676 E(BOND)=297.277 E(ANGL)=362.835 | | E(IMPR)=80.103 E(VDW )=17.240 E(CDIH)=40.025 E(NOE )=16.412 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1618.848 E(kin)=788.301 temperature=983.126 | | Etotal =830.547 grad(E)=69.084 E(BOND)=286.365 E(ANGL)=397.343 | | E(IMPR)=76.699 E(VDW )=15.598 E(CDIH)=29.688 E(NOE )=24.854 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1624.074 E(kin)=827.776 temperature=1032.356 | | Etotal =796.299 grad(E)=64.639 E(BOND)=263.665 E(ANGL)=402.784 | | E(IMPR)=67.068 E(VDW )=14.705 E(CDIH)=28.730 E(NOE )=19.347 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1613.325 E(kin)=777.617 temperature=969.801 | | Etotal =835.708 grad(E)=71.631 E(BOND)=290.973 E(ANGL)=386.232 | | E(IMPR)=88.089 E(VDW )=14.738 E(CDIH)=32.446 E(NOE )=23.230 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1642.426 E(kin)=774.278 temperature=965.637 | | Etotal =868.147 grad(E)=72.405 E(BOND)=314.293 E(ANGL)=376.309 | | E(IMPR)=95.120 E(VDW )=17.033 E(CDIH)=40.934 E(NOE )=24.458 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1661.395 E(kin)=846.014 temperature=1055.101 | | Etotal =815.382 grad(E)=68.597 E(BOND)=299.973 E(ANGL)=360.617 | | E(IMPR)=79.804 E(VDW )=17.034 E(CDIH)=34.303 E(NOE )=23.651 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1629.572 E(kin)=848.883 temperature=1058.680 | | Etotal =780.689 grad(E)=65.424 E(BOND)=255.965 E(ANGL)=394.449 | | E(IMPR)=65.182 E(VDW )=16.893 E(CDIH)=29.038 E(NOE )=19.162 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1619.965 E(kin)=742.872 temperature=926.469 | | Etotal =877.092 grad(E)=72.370 E(BOND)=335.221 E(ANGL)=401.655 | | E(IMPR)=71.745 E(VDW )=17.050 E(CDIH)=28.275 E(NOE )=23.146 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1622.844 E(kin)=811.580 temperature=1012.158 | | Etotal =811.264 grad(E)=69.807 E(BOND)=300.111 E(ANGL)=366.936 | | E(IMPR)=72.457 E(VDW )=17.897 E(CDIH)=30.737 E(NOE )=23.126 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1622.832 E(kin)=790.256 temperature=985.564 | | Etotal =832.576 grad(E)=67.286 E(BOND)=325.837 E(ANGL)=366.845 | | E(IMPR)=72.456 E(VDW )=19.978 E(CDIH)=28.495 E(NOE )=18.965 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1659.802 E(kin)=813.821 temperature=1014.953 | | Etotal =845.981 grad(E)=70.328 E(BOND)=311.142 E(ANGL)=410.120 | | E(IMPR)=52.359 E(VDW )=21.499 E(CDIH)=29.135 E(NOE )=21.726 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1642.587 E(kin)=812.636 temperature=1013.475 | | Etotal =829.951 grad(E)=72.028 E(BOND)=317.467 E(ANGL)=370.096 | | E(IMPR)=73.057 E(VDW )=21.763 E(CDIH)=30.399 E(NOE )=17.168 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1649.687 E(kin)=827.400 temperature=1031.888 | | Etotal =822.286 grad(E)=68.082 E(BOND)=260.260 E(ANGL)=439.646 | | E(IMPR)=61.897 E(VDW )=21.008 E(CDIH)=26.216 E(NOE )=13.258 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1611.030 E(kin)=781.615 temperature=974.787 | | Etotal =829.415 grad(E)=70.862 E(BOND)=307.711 E(ANGL)=374.277 | | E(IMPR)=81.187 E(VDW )=19.888 E(CDIH)=26.922 E(NOE )=19.430 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1621.575 E(kin)=816.898 temperature=1018.791 | | Etotal =804.676 grad(E)=68.514 E(BOND)=265.110 E(ANGL)=391.165 | | E(IMPR)=73.563 E(VDW )=18.352 E(CDIH)=28.691 E(NOE )=27.795 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1615.478 E(kin)=810.982 temperature=1011.412 | | Etotal =804.496 grad(E)=67.424 E(BOND)=290.124 E(ANGL)=357.002 | | E(IMPR)=84.410 E(VDW )=17.886 E(CDIH)=28.059 E(NOE )=27.015 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1611.838 E(kin)=797.120 temperature=994.123 | | Etotal =814.719 grad(E)=68.254 E(BOND)=255.010 E(ANGL)=390.295 | | E(IMPR)=89.874 E(VDW )=17.659 E(CDIH)=40.798 E(NOE )=21.083 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1636.650 E(kin)=813.073 temperature=1014.019 | | Etotal =823.577 grad(E)=70.400 E(BOND)=277.689 E(ANGL)=401.497 | | E(IMPR)=68.865 E(VDW )=17.985 E(CDIH)=39.287 E(NOE )=18.255 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1625.754 E(kin)=754.581 temperature=941.071 | | Etotal =871.173 grad(E)=70.411 E(BOND)=302.424 E(ANGL)=400.921 | | E(IMPR)=85.215 E(VDW )=18.252 E(CDIH)=38.956 E(NOE )=25.406 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1620.249 E(kin)=819.070 temperature=1021.499 | | Etotal =801.179 grad(E)=69.459 E(BOND)=273.421 E(ANGL)=378.789 | | E(IMPR)=70.721 E(VDW )=20.180 E(CDIH)=37.044 E(NOE )=21.024 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1606.639 E(kin)=815.708 temperature=1017.306 | | Etotal =790.931 grad(E)=66.905 E(BOND)=264.660 E(ANGL)=379.481 | | E(IMPR)=73.849 E(VDW )=20.491 E(CDIH)=32.472 E(NOE )=19.979 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1629.930 E(kin)=792.792 temperature=988.726 | | Etotal =837.139 grad(E)=70.129 E(BOND)=293.834 E(ANGL)=393.065 | | E(IMPR)=81.622 E(VDW )=20.722 E(CDIH)=33.108 E(NOE )=14.788 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1626.448 E(kin)=816.029 temperature=1017.706 | | Etotal =810.418 grad(E)=65.961 E(BOND)=275.513 E(ANGL)=385.480 | | E(IMPR)=76.159 E(VDW )=21.045 E(CDIH)=31.135 E(NOE )=21.086 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1622.258 E(kin)=829.872 temperature=1034.971 | | Etotal =792.386 grad(E)=69.437 E(BOND)=296.602 E(ANGL)=343.089 | | E(IMPR)=82.956 E(VDW )=22.764 E(CDIH)=30.615 E(NOE )=16.359 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1622.112 E(kin)=815.131 temperature=1016.586 | | Etotal =806.981 grad(E)=70.154 E(BOND)=295.182 E(ANGL)=364.007 | | E(IMPR)=78.323 E(VDW )=20.554 E(CDIH)=33.975 E(NOE )=14.938 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1609.576 E(kin)=815.478 temperature=1017.019 | | Etotal =794.098 grad(E)=69.195 E(BOND)=278.892 E(ANGL)=375.422 | | E(IMPR)=63.513 E(VDW )=18.887 E(CDIH)=30.971 E(NOE )=26.412 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1615.112 E(kin)=807.413 temperature=1006.961 | | Etotal =807.699 grad(E)=66.580 E(BOND)=256.390 E(ANGL)=399.181 | | E(IMPR)=90.599 E(VDW )=18.359 E(CDIH)=29.796 E(NOE )=13.375 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1618.831 E(kin)=832.556 temperature=1038.318 | | Etotal =786.274 grad(E)=66.261 E(BOND)=271.279 E(ANGL)=396.325 | | E(IMPR)=55.564 E(VDW )=18.685 E(CDIH)=28.320 E(NOE )=16.102 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1622.132 E(kin)=765.773 temperature=955.030 | | Etotal =856.359 grad(E)=70.437 E(BOND)=273.000 E(ANGL)=448.405 | | E(IMPR)=63.842 E(VDW )=17.327 E(CDIH)=35.268 E(NOE )=18.515 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1630.991 E(kin)=860.215 temperature=1072.812 | | Etotal =770.776 grad(E)=67.780 E(BOND)=275.201 E(ANGL)=350.045 | | E(IMPR)=79.529 E(VDW )=18.554 E(CDIH)=35.785 E(NOE )=11.663 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1639.784 E(kin)=748.443 temperature=933.417 | | Etotal =891.341 grad(E)=72.029 E(BOND)=308.173 E(ANGL)=450.521 | | E(IMPR)=65.516 E(VDW )=17.724 E(CDIH)=33.128 E(NOE )=16.279 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1636.794 E(kin)=797.173 temperature=994.190 | | Etotal =839.622 grad(E)=68.646 E(BOND)=259.960 E(ANGL)=415.251 | | E(IMPR)=97.672 E(VDW )=17.368 E(CDIH)=37.191 E(NOE )=12.180 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1612.473 E(kin)=836.335 temperature=1043.030 | | Etotal =776.139 grad(E)=65.662 E(BOND)=273.380 E(ANGL)=362.822 | | E(IMPR)=70.441 E(VDW )=18.562 E(CDIH)=41.131 E(NOE )=9.803 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1615.427 E(kin)=767.602 temperature=957.311 | | Etotal =847.825 grad(E)=71.124 E(BOND)=311.359 E(ANGL)=381.244 | | E(IMPR)=76.540 E(VDW )=19.321 E(CDIH)=40.177 E(NOE )=19.185 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1644.713 E(kin)=809.567 temperature=1009.648 | | Etotal =835.146 grad(E)=67.130 E(BOND)=264.883 E(ANGL)=416.386 | | E(IMPR)=75.155 E(VDW )=20.601 E(CDIH)=38.813 E(NOE )=19.308 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1615.159 E(kin)=800.048 temperature=997.776 | | Etotal =815.111 grad(E)=67.500 E(BOND)=286.651 E(ANGL)=386.470 | | E(IMPR)=65.516 E(VDW )=20.196 E(CDIH)=41.823 E(NOE )=14.456 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1627.534 E(kin)=773.628 temperature=964.826 | | Etotal =853.906 grad(E)=67.603 E(BOND)=307.495 E(ANGL)=363.644 | | E(IMPR)=107.635 E(VDW )=20.395 E(CDIH)=37.416 E(NOE )=17.321 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1636.625 E(kin)=769.603 temperature=959.806 | | Etotal =867.023 grad(E)=71.003 E(BOND)=294.097 E(ANGL)=383.362 | | E(IMPR)=96.002 E(VDW )=18.093 E(CDIH)=50.798 E(NOE )=24.671 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1642.983 E(kin)=800.725 temperature=998.620 | | Etotal =842.258 grad(E)=70.841 E(BOND)=283.831 E(ANGL)=399.833 | | E(IMPR)=79.840 E(VDW )=17.964 E(CDIH)=47.249 E(NOE )=13.541 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1640.059 E(kin)=784.578 temperature=978.482 | | Etotal =855.481 grad(E)=70.707 E(BOND)=282.384 E(ANGL)=414.145 | | E(IMPR)=74.116 E(VDW )=19.240 E(CDIH)=58.944 E(NOE )=6.652 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1658.359 E(kin)=769.137 temperature=959.225 | | Etotal =889.222 grad(E)=73.509 E(BOND)=320.281 E(ANGL)=363.882 | | E(IMPR)=113.752 E(VDW )=19.252 E(CDIH)=50.297 E(NOE )=21.758 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1661.177 E(kin)=791.041 temperature=986.542 | | Etotal =870.136 grad(E)=73.350 E(BOND)=297.098 E(ANGL)=414.511 | | E(IMPR)=65.688 E(VDW )=19.886 E(CDIH)=54.224 E(NOE )=18.729 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1683.823 E(kin)=817.590 temperature=1019.654 | | Etotal =866.233 grad(E)=69.792 E(BOND)=314.713 E(ANGL)=358.726 | | E(IMPR)=77.785 E(VDW )=20.358 E(CDIH)=67.618 E(NOE )=27.032 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1663.044 E(kin)=852.437 temperature=1063.113 | | Etotal =810.607 grad(E)=67.617 E(BOND)=278.536 E(ANGL)=346.712 | | E(IMPR)=80.732 E(VDW )=21.082 E(CDIH)=65.218 E(NOE )=18.326 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1681.639 E(kin)=801.293 temperature=999.329 | | Etotal =880.346 grad(E)=70.733 E(BOND)=303.945 E(ANGL)=398.037 | | E(IMPR)=75.244 E(VDW )=21.711 E(CDIH)=64.636 E(NOE )=16.772 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1666.097 E(kin)=810.474 temperature=1010.778 | | Etotal =855.623 grad(E)=68.117 E(BOND)=289.897 E(ANGL)=380.933 | | E(IMPR)=88.434 E(VDW )=22.489 E(CDIH)=60.254 E(NOE )=13.615 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1671.966 E(kin)=805.850 temperature=1005.012 | | Etotal =866.116 grad(E)=70.969 E(BOND)=298.247 E(ANGL)=394.914 | | E(IMPR)=84.821 E(VDW )=20.960 E(CDIH)=56.969 E(NOE )=10.206 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1658.920 E(kin)=790.455 temperature=985.811 | | Etotal =868.465 grad(E)=74.106 E(BOND)=290.383 E(ANGL)=398.407 | | E(IMPR)=103.683 E(VDW )=20.496 E(CDIH)=44.360 E(NOE )=11.136 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1646.723 E(kin)=815.365 temperature=1016.878 | | Etotal =831.358 grad(E)=70.078 E(BOND)=286.980 E(ANGL)=386.161 | | E(IMPR)=82.409 E(VDW )=20.275 E(CDIH)=38.696 E(NOE )=16.837 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1657.643 E(kin)=776.959 temperature=968.980 | | Etotal =880.684 grad(E)=70.800 E(BOND)=318.223 E(ANGL)=397.449 | | E(IMPR)=82.659 E(VDW )=18.607 E(CDIH)=43.346 E(NOE )=20.401 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1641.775 E(kin)=793.096 temperature=989.105 | | Etotal =848.680 grad(E)=67.570 E(BOND)=283.893 E(ANGL)=389.139 | | E(IMPR)=96.849 E(VDW )=19.088 E(CDIH)=41.105 E(NOE )=18.606 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1668.504 E(kin)=825.202 temperature=1029.146 | | Etotal =843.303 grad(E)=70.236 E(BOND)=298.232 E(ANGL)=375.546 | | E(IMPR)=83.807 E(VDW )=17.717 E(CDIH)=47.098 E(NOE )=20.903 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1634.970 E(kin)=815.162 temperature=1016.625 | | Etotal =819.808 grad(E)=67.276 E(BOND)=284.835 E(ANGL)=354.042 | | E(IMPR)=94.761 E(VDW )=18.153 E(CDIH)=44.768 E(NOE )=23.249 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1648.935 E(kin)=820.241 temperature=1022.960 | | Etotal =828.693 grad(E)=68.853 E(BOND)=275.883 E(ANGL)=398.015 | | E(IMPR)=83.020 E(VDW )=17.840 E(CDIH)=40.223 E(NOE )=13.713 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1607.283 E(kin)=723.147 temperature=901.868 | | Etotal =884.136 grad(E)=70.207 E(BOND)=307.497 E(ANGL)=401.076 | | E(IMPR)=102.413 E(VDW )=17.480 E(CDIH)=32.627 E(NOE )=23.043 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1626.903 E(kin)=816.699 temperature=1018.542 | | Etotal =810.204 grad(E)=67.379 E(BOND)=258.065 E(ANGL)=404.774 | | E(IMPR)=82.600 E(VDW )=17.340 E(CDIH)=30.316 E(NOE )=17.110 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1621.585 E(kin)=811.469 temperature=1012.019 | | Etotal =810.116 grad(E)=69.501 E(BOND)=277.431 E(ANGL)=380.909 | | E(IMPR)=77.883 E(VDW )=16.611 E(CDIH)=34.832 E(NOE )=22.450 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1640.364 E(kin)=846.242 temperature=1055.386 | | Etotal =794.122 grad(E)=67.022 E(BOND)=287.215 E(ANGL)=341.954 | | E(IMPR)=77.817 E(VDW )=18.636 E(CDIH)=38.807 E(NOE )=29.694 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1626.523 E(kin)=742.859 temperature=926.453 | | Etotal =883.663 grad(E)=73.544 E(BOND)=309.940 E(ANGL)=438.786 | | E(IMPR)=61.519 E(VDW )=19.766 E(CDIH)=34.968 E(NOE )=18.684 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1612.966 E(kin)=822.871 temperature=1026.239 | | Etotal =790.096 grad(E)=70.815 E(BOND)=293.768 E(ANGL)=358.369 | | E(IMPR)=64.737 E(VDW )=20.818 E(CDIH)=37.468 E(NOE )=14.935 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1615.899 E(kin)=764.780 temperature=953.791 | | Etotal =851.119 grad(E)=72.466 E(BOND)=288.385 E(ANGL)=412.154 | | E(IMPR)=74.265 E(VDW )=21.434 E(CDIH)=41.974 E(NOE )=12.907 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2893.068 E(kin)=767.611 temperature=957.322 | | Etotal =2125.457 grad(E)=163.564 E(BOND)=316.197 E(ANGL)=1012.595 | | E(IMPR)=719.218 E(VDW )=21.593 E(CDIH)=38.245 E(NOE )=17.608 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1844.915 E(kin)=871.355 temperature=1086.706 | | Etotal =973.560 grad(E)=110.625 E(BOND)=261.337 E(ANGL)=433.674 | | E(IMPR)=203.717 E(VDW )=21.144 E(CDIH)=34.152 E(NOE )=19.536 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1764.767 E(kin)=818.420 temperature=1020.688 | | Etotal =946.347 grad(E)=103.484 E(BOND)=238.055 E(ANGL)=457.920 | | E(IMPR)=166.605 E(VDW )=20.624 E(CDIH)=37.906 E(NOE )=25.236 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1776.017 E(kin)=739.741 temperature=922.564 | | Etotal =1036.276 grad(E)=115.719 E(BOND)=318.422 E(ANGL)=472.381 | | E(IMPR)=159.980 E(VDW )=21.314 E(CDIH)=43.431 E(NOE )=20.748 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1747.987 E(kin)=851.470 temperature=1061.907 | | Etotal =896.517 grad(E)=101.614 E(BOND)=267.785 E(ANGL)=429.983 | | E(IMPR)=122.243 E(VDW )=21.253 E(CDIH)=36.789 E(NOE )=18.463 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1737.431 E(kin)=803.244 temperature=1001.762 | | Etotal =934.187 grad(E)=105.824 E(BOND)=249.521 E(ANGL)=492.489 | | E(IMPR)=120.214 E(VDW )=21.873 E(CDIH)=32.725 E(NOE )=17.364 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1752.086 E(kin)=816.765 temperature=1018.624 | | Etotal =935.321 grad(E)=102.452 E(BOND)=263.132 E(ANGL)=452.892 | | E(IMPR)=146.571 E(VDW )=20.224 E(CDIH)=33.337 E(NOE )=19.165 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1731.314 E(kin)=827.046 temperature=1031.446 | | Etotal =904.268 grad(E)=100.054 E(BOND)=284.506 E(ANGL)=418.928 | | E(IMPR)=127.240 E(VDW )=19.447 E(CDIH)=35.373 E(NOE )=18.773 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1743.769 E(kin)=814.894 temperature=1016.291 | | Etotal =928.875 grad(E)=102.993 E(BOND)=283.330 E(ANGL)=441.457 | | E(IMPR)=136.955 E(VDW )=19.380 E(CDIH)=33.866 E(NOE )=13.888 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1756.290 E(kin)=788.323 temperature=983.153 | | Etotal =967.967 grad(E)=110.632 E(BOND)=304.509 E(ANGL)=456.649 | | E(IMPR)=138.460 E(VDW )=18.399 E(CDIH)=40.448 E(NOE )=9.502 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1760.271 E(kin)=739.981 temperature=922.864 | | Etotal =1020.289 grad(E)=112.395 E(BOND)=326.338 E(ANGL)=429.436 | | E(IMPR)=189.271 E(VDW )=17.149 E(CDIH)=38.620 E(NOE )=19.475 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1727.758 E(kin)=788.269 temperature=983.086 | | Etotal =939.489 grad(E)=103.281 E(BOND)=337.890 E(ANGL)=419.313 | | E(IMPR)=114.547 E(VDW )=16.019 E(CDIH)=33.740 E(NOE )=17.980 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1743.691 E(kin)=825.778 temperature=1029.865 | | Etotal =917.913 grad(E)=100.554 E(BOND)=283.899 E(ANGL)=414.673 | | E(IMPR)=145.739 E(VDW )=15.420 E(CDIH)=43.500 E(NOE )=14.682 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1728.247 E(kin)=798.543 temperature=995.899 | | Etotal =929.704 grad(E)=102.849 E(BOND)=311.292 E(ANGL)=401.213 | | E(IMPR)=145.859 E(VDW )=15.692 E(CDIH)=40.242 E(NOE )=15.406 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1733.903 E(kin)=835.508 temperature=1041.999 | | Etotal =898.395 grad(E)=99.655 E(BOND)=303.083 E(ANGL)=399.466 | | E(IMPR)=131.614 E(VDW )=15.158 E(CDIH)=38.301 E(NOE )=10.774 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1720.111 E(kin)=848.391 temperature=1058.066 | | Etotal =871.720 grad(E)=94.011 E(BOND)=247.418 E(ANGL)=433.553 | | E(IMPR)=116.478 E(VDW )=16.125 E(CDIH)=35.256 E(NOE )=22.891 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1741.967 E(kin)=841.216 temperature=1049.117 | | Etotal =900.751 grad(E)=97.701 E(BOND)=276.020 E(ANGL)=423.625 | | E(IMPR)=118.706 E(VDW )=16.817 E(CDIH)=38.814 E(NOE )=26.770 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1742.405 E(kin)=813.728 temperature=1014.837 | | Etotal =928.677 grad(E)=103.282 E(BOND)=292.871 E(ANGL)=416.214 | | E(IMPR)=135.676 E(VDW )=17.397 E(CDIH)=45.465 E(NOE )=21.054 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1744.115 E(kin)=753.397 temperature=939.595 | | Etotal =990.718 grad(E)=103.645 E(BOND)=284.350 E(ANGL)=489.612 | | E(IMPR)=141.062 E(VDW )=16.821 E(CDIH)=38.588 E(NOE )=20.284 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1749.079 E(kin)=794.146 temperature=990.415 | | Etotal =954.933 grad(E)=101.938 E(BOND)=342.033 E(ANGL)=398.144 | | E(IMPR)=133.690 E(VDW )=17.092 E(CDIH)=32.854 E(NOE )=31.120 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1747.750 E(kin)=835.101 temperature=1041.492 | | Etotal =912.649 grad(E)=97.836 E(BOND)=331.423 E(ANGL)=400.642 | | E(IMPR)=104.608 E(VDW )=16.680 E(CDIH)=37.197 E(NOE )=22.100 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1737.340 E(kin)=769.064 temperature=959.134 | | Etotal =968.276 grad(E)=100.520 E(BOND)=320.324 E(ANGL)=437.571 | | E(IMPR)=127.312 E(VDW )=16.541 E(CDIH)=42.720 E(NOE )=23.807 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1726.447 E(kin)=846.228 temperature=1055.369 | | Etotal =880.218 grad(E)=97.200 E(BOND)=269.103 E(ANGL)=407.752 | | E(IMPR)=133.528 E(VDW )=17.181 E(CDIH)=27.857 E(NOE )=24.798 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1717.109 E(kin)=822.563 temperature=1025.855 | | Etotal =894.546 grad(E)=97.926 E(BOND)=277.819 E(ANGL)=435.559 | | E(IMPR)=113.752 E(VDW )=17.090 E(CDIH)=28.961 E(NOE )=21.365 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1699.713 E(kin)=808.551 temperature=1008.380 | | Etotal =891.162 grad(E)=97.849 E(BOND)=294.607 E(ANGL)=427.380 | | E(IMPR)=111.916 E(VDW )=16.859 E(CDIH)=22.433 E(NOE )=17.967 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1715.712 E(kin)=816.684 temperature=1018.523 | | Etotal =899.028 grad(E)=97.984 E(BOND)=312.349 E(ANGL)=395.310 | | E(IMPR)=119.792 E(VDW )=16.460 E(CDIH)=26.259 E(NOE )=28.858 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1742.724 E(kin)=847.194 temperature=1056.573 | | Etotal =895.530 grad(E)=101.753 E(BOND)=292.336 E(ANGL)=423.187 | | E(IMPR)=124.913 E(VDW )=16.189 E(CDIH)=25.595 E(NOE )=13.311 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1714.364 E(kin)=775.053 temperature=966.603 | | Etotal =939.311 grad(E)=101.018 E(BOND)=296.405 E(ANGL)=437.322 | | E(IMPR)=150.034 E(VDW )=16.487 E(CDIH)=23.629 E(NOE )=15.433 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1722.243 E(kin)=832.797 temperature=1038.618 | | Etotal =889.447 grad(E)=93.909 E(BOND)=278.178 E(ANGL)=431.315 | | E(IMPR)=118.529 E(VDW )=15.690 E(CDIH)=28.271 E(NOE )=17.464 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1694.653 E(kin)=778.366 temperature=970.735 | | Etotal =916.287 grad(E)=93.309 E(BOND)=330.463 E(ANGL)=425.433 | | E(IMPR)=97.365 E(VDW )=15.257 E(CDIH)=26.016 E(NOE )=21.753 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1692.066 E(kin)=797.341 temperature=994.400 | | Etotal =894.725 grad(E)=95.670 E(BOND)=293.827 E(ANGL)=447.333 | | E(IMPR)=89.038 E(VDW )=15.166 E(CDIH)=30.255 E(NOE )=19.106 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1708.716 E(kin)=787.410 temperature=982.014 | | Etotal =921.306 grad(E)=99.167 E(BOND)=303.887 E(ANGL)=427.234 | | E(IMPR)=123.044 E(VDW )=14.437 E(CDIH)=31.818 E(NOE )=20.887 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1707.017 E(kin)=797.373 temperature=994.439 | | Etotal =909.645 grad(E)=95.617 E(BOND)=297.815 E(ANGL)=440.431 | | E(IMPR)=99.682 E(VDW )=13.926 E(CDIH)=35.907 E(NOE )=21.884 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1703.717 E(kin)=780.857 temperature=973.841 | | Etotal =922.860 grad(E)=97.258 E(BOND)=314.418 E(ANGL)=429.506 | | E(IMPR)=105.700 E(VDW )=14.962 E(CDIH)=42.536 E(NOE )=15.738 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1719.260 E(kin)=765.807 temperature=955.072 | | Etotal =953.453 grad(E)=99.533 E(BOND)=299.466 E(ANGL)=433.635 | | E(IMPR)=144.262 E(VDW )=14.956 E(CDIH)=42.251 E(NOE )=18.882 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1720.260 E(kin)=821.024 temperature=1023.936 | | Etotal =899.236 grad(E)=94.209 E(BOND)=282.311 E(ANGL)=441.251 | | E(IMPR)=103.193 E(VDW )=15.147 E(CDIH)=41.347 E(NOE )=15.987 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1704.100 E(kin)=831.871 temperature=1037.463 | | Etotal =872.229 grad(E)=94.532 E(BOND)=300.039 E(ANGL)=391.660 | | E(IMPR)=110.522 E(VDW )=14.076 E(CDIH)=37.989 E(NOE )=17.943 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1709.615 E(kin)=795.484 temperature=992.084 | | Etotal =914.131 grad(E)=98.808 E(BOND)=320.105 E(ANGL)=406.643 | | E(IMPR)=121.678 E(VDW )=13.731 E(CDIH)=34.161 E(NOE )=17.812 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1683.524 E(kin)=780.507 temperature=973.405 | | Etotal =903.018 grad(E)=94.339 E(BOND)=346.346 E(ANGL)=398.245 | | E(IMPR)=106.574 E(VDW )=15.228 E(CDIH)=29.564 E(NOE )=7.061 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1685.377 E(kin)=798.919 temperature=996.367 | | Etotal =886.458 grad(E)=97.183 E(BOND)=298.325 E(ANGL)=412.522 | | E(IMPR)=108.133 E(VDW )=16.486 E(CDIH)=30.505 E(NOE )=20.487 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1718.108 E(kin)=809.656 temperature=1009.758 | | Etotal =908.452 grad(E)=95.394 E(BOND)=295.230 E(ANGL)=430.704 | | E(IMPR)=116.712 E(VDW )=17.493 E(CDIH)=28.758 E(NOE )=19.555 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1709.706 E(kin)=766.664 temperature=956.141 | | Etotal =943.042 grad(E)=97.633 E(BOND)=341.098 E(ANGL)=422.434 | | E(IMPR)=110.518 E(VDW )=18.051 E(CDIH)=32.475 E(NOE )=18.467 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1716.686 E(kin)=821.166 temperature=1024.113 | | Etotal =895.520 grad(E)=99.057 E(BOND)=299.721 E(ANGL)=395.054 | | E(IMPR)=128.499 E(VDW )=18.527 E(CDIH)=33.239 E(NOE )=20.479 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1712.544 E(kin)=795.821 temperature=992.503 | | Etotal =916.724 grad(E)=95.015 E(BOND)=311.081 E(ANGL)=436.309 | | E(IMPR)=96.166 E(VDW )=18.278 E(CDIH)=29.102 E(NOE )=25.787 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1703.486 E(kin)=856.502 temperature=1068.181 | | Etotal =846.984 grad(E)=92.260 E(BOND)=271.801 E(ANGL)=410.242 | | E(IMPR)=100.066 E(VDW )=18.469 E(CDIH)=33.390 E(NOE )=13.016 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1711.000 E(kin)=838.613 temperature=1045.872 | | Etotal =872.387 grad(E)=93.170 E(BOND)=288.410 E(ANGL)=417.880 | | E(IMPR)=106.071 E(VDW )=17.453 E(CDIH)=30.671 E(NOE )=11.903 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1699.642 E(kin)=834.823 temperature=1041.145 | | Etotal =864.819 grad(E)=91.851 E(BOND)=303.679 E(ANGL)=392.773 | | E(IMPR)=103.377 E(VDW )=16.368 E(CDIH)=31.417 E(NOE )=17.206 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1688.034 E(kin)=812.436 temperature=1013.225 | | Etotal =875.598 grad(E)=90.132 E(BOND)=294.444 E(ANGL)=411.191 | | E(IMPR)=102.520 E(VDW )=14.829 E(CDIH)=34.404 E(NOE )=18.210 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1703.844 E(kin)=783.663 temperature=977.341 | | Etotal =920.181 grad(E)=97.093 E(BOND)=300.211 E(ANGL)=427.882 | | E(IMPR)=119.629 E(VDW )=13.758 E(CDIH)=40.918 E(NOE )=17.783 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1699.148 E(kin)=768.875 temperature=958.898 | | Etotal =930.273 grad(E)=97.416 E(BOND)=318.122 E(ANGL)=429.851 | | E(IMPR)=105.614 E(VDW )=14.061 E(CDIH)=43.177 E(NOE )=19.449 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1714.247 E(kin)=794.582 temperature=990.958 | | Etotal =919.666 grad(E)=96.146 E(BOND)=304.801 E(ANGL)=419.956 | | E(IMPR)=119.452 E(VDW )=15.434 E(CDIH)=39.102 E(NOE )=20.920 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1731.880 E(kin)=700.695 temperature=873.868 | | Etotal =1031.185 grad(E)=107.052 E(BOND)=360.655 E(ANGL)=456.242 | | E(IMPR)=140.073 E(VDW )=15.786 E(CDIH)=42.229 E(NOE )=16.200 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1695.627 E(kin)=829.722 temperature=1034.783 | | Etotal =865.906 grad(E)=93.709 E(BOND)=300.843 E(ANGL)=393.239 | | E(IMPR)=99.858 E(VDW )=15.234 E(CDIH)=42.261 E(NOE )=14.470 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1714.746 E(kin)=790.694 temperature=986.110 | | Etotal =924.052 grad(E)=100.140 E(BOND)=324.338 E(ANGL)=422.363 | | E(IMPR)=107.809 E(VDW )=14.455 E(CDIH)=40.468 E(NOE )=14.619 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1704.915 E(kin)=790.013 temperature=985.260 | | Etotal =914.902 grad(E)=99.320 E(BOND)=316.070 E(ANGL)=422.927 | | E(IMPR)=103.522 E(VDW )=14.742 E(CDIH)=36.950 E(NOE )=20.692 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1700.544 E(kin)=769.094 temperature=959.172 | | Etotal =931.450 grad(E)=96.008 E(BOND)=310.660 E(ANGL)=447.717 | | E(IMPR)=100.540 E(VDW )=15.007 E(CDIH)=24.096 E(NOE )=33.430 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1730.257 E(kin)=792.924 temperature=988.891 | | Etotal =937.333 grad(E)=101.846 E(BOND)=323.290 E(ANGL)=433.369 | | E(IMPR)=110.487 E(VDW )=16.394 E(CDIH)=25.250 E(NOE )=28.543 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1718.410 E(kin)=776.582 temperature=968.510 | | Etotal =941.828 grad(E)=101.707 E(BOND)=310.426 E(ANGL)=433.414 | | E(IMPR)=120.017 E(VDW )=16.655 E(CDIH)=35.265 E(NOE )=26.051 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1703.418 E(kin)=809.902 temperature=1010.065 | | Etotal =893.515 grad(E)=96.884 E(BOND)=316.768 E(ANGL)=409.072 | | E(IMPR)=110.160 E(VDW )=14.915 E(CDIH)=25.687 E(NOE )=16.913 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1688.485 E(kin)=749.789 temperature=935.095 | | Etotal =938.696 grad(E)=98.958 E(BOND)=344.884 E(ANGL)=431.842 | | E(IMPR)=99.388 E(VDW )=14.959 E(CDIH)=20.531 E(NOE )=27.092 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1705.001 E(kin)=797.076 temperature=994.069 | | Etotal =907.924 grad(E)=98.071 E(BOND)=320.347 E(ANGL)=422.273 | | E(IMPR)=104.458 E(VDW )=15.802 E(CDIH)=29.228 E(NOE )=15.817 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1697.733 E(kin)=832.512 temperature=1038.263 | | Etotal =865.221 grad(E)=96.055 E(BOND)=288.861 E(ANGL)=407.080 | | E(IMPR)=106.817 E(VDW )=15.365 E(CDIH)=33.586 E(NOE )=13.512 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1706.305 E(kin)=773.768 temperature=965.001 | | Etotal =932.537 grad(E)=100.281 E(BOND)=315.894 E(ANGL)=426.873 | | E(IMPR)=123.039 E(VDW )=15.667 E(CDIH)=32.484 E(NOE )=18.580 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1684.520 E(kin)=778.308 temperature=970.663 | | Etotal =906.212 grad(E)=99.162 E(BOND)=280.987 E(ANGL)=446.137 | | E(IMPR)=122.507 E(VDW )=16.920 E(CDIH)=24.433 E(NOE )=15.228 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1703.178 E(kin)=773.544 temperature=964.721 | | Etotal =929.634 grad(E)=101.299 E(BOND)=305.398 E(ANGL)=461.072 | | E(IMPR)=108.952 E(VDW )=16.761 E(CDIH)=21.874 E(NOE )=15.577 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1705.750 E(kin)=803.157 temperature=1001.653 | | Etotal =902.593 grad(E)=97.121 E(BOND)=285.671 E(ANGL)=436.489 | | E(IMPR)=111.726 E(VDW )=15.959 E(CDIH)=28.262 E(NOE )=24.487 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1711.681 E(kin)=803.139 temperature=1001.631 | | Etotal =908.542 grad(E)=99.993 E(BOND)=309.302 E(ANGL)=419.410 | | E(IMPR)=110.003 E(VDW )=16.437 E(CDIH)=31.717 E(NOE )=21.673 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1709.682 E(kin)=768.130 temperature=957.969 | | Etotal =941.552 grad(E)=99.355 E(BOND)=275.592 E(ANGL)=432.575 | | E(IMPR)=143.167 E(VDW )=16.975 E(CDIH)=38.379 E(NOE )=34.864 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1723.767 E(kin)=777.191 temperature=969.270 | | Etotal =946.576 grad(E)=100.696 E(BOND)=304.972 E(ANGL)=428.337 | | E(IMPR)=134.009 E(VDW )=15.750 E(CDIH)=37.749 E(NOE )=25.758 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1721.038 E(kin)=800.549 temperature=998.401 | | Etotal =920.489 grad(E)=100.506 E(BOND)=297.047 E(ANGL)=442.355 | | E(IMPR)=114.176 E(VDW )=15.887 E(CDIH)=31.504 E(NOE )=19.519 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1698.535 E(kin)=765.362 temperature=954.518 | | Etotal =933.173 grad(E)=99.910 E(BOND)=320.069 E(ANGL)=413.959 | | E(IMPR)=138.658 E(VDW )=14.529 E(CDIH)=27.861 E(NOE )=18.096 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1704.875 E(kin)=732.703 temperature=913.787 | | Etotal =972.172 grad(E)=101.348 E(BOND)=315.524 E(ANGL)=473.450 | | E(IMPR)=114.170 E(VDW )=14.959 E(CDIH)=25.182 E(NOE )=28.887 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1686.871 E(kin)=840.246 temperature=1047.908 | | Etotal =846.625 grad(E)=94.512 E(BOND)=311.828 E(ANGL)=392.751 | | E(IMPR)=77.960 E(VDW )=15.422 E(CDIH)=30.315 E(NOE )=18.349 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1684.369 E(kin)=789.181 temperature=984.223 | | Etotal =895.188 grad(E)=97.166 E(BOND)=318.840 E(ANGL)=415.396 | | E(IMPR)=95.643 E(VDW )=16.585 E(CDIH)=25.969 E(NOE )=22.756 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1694.745 E(kin)=826.845 temperature=1031.196 | | Etotal =867.899 grad(E)=98.966 E(BOND)=280.931 E(ANGL)=410.717 | | E(IMPR)=114.681 E(VDW )=15.832 E(CDIH)=28.002 E(NOE )=17.735 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1693.578 E(kin)=820.768 temperature=1023.617 | | Etotal =872.810 grad(E)=97.851 E(BOND)=279.022 E(ANGL)=419.456 | | E(IMPR)=109.095 E(VDW )=16.385 E(CDIH)=32.496 E(NOE )=16.357 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1691.077 E(kin)=839.783 temperature=1047.331 | | Etotal =851.295 grad(E)=89.829 E(BOND)=282.830 E(ANGL)=390.781 | | E(IMPR)=102.481 E(VDW )=17.050 E(CDIH)=29.000 E(NOE )=29.152 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1702.021 E(kin)=828.098 temperature=1032.758 | | Etotal =873.923 grad(E)=103.961 E(BOND)=255.405 E(ANGL)=433.245 | | E(IMPR)=123.040 E(VDW )=15.862 E(CDIH)=28.157 E(NOE )=18.214 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1703.371 E(kin)=822.165 temperature=1025.359 | | Etotal =881.206 grad(E)=98.792 E(BOND)=327.651 E(ANGL)=364.514 | | E(IMPR)=125.195 E(VDW )=17.160 E(CDIH)=32.122 E(NOE )=14.564 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1694.310 E(kin)=781.925 temperature=975.173 | | Etotal =912.385 grad(E)=100.600 E(BOND)=322.715 E(ANGL)=405.267 | | E(IMPR)=120.752 E(VDW )=16.179 E(CDIH)=26.282 E(NOE )=21.190 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1697.584 E(kin)=812.945 temperature=1013.859 | | Etotal =884.639 grad(E)=99.957 E(BOND)=302.221 E(ANGL)=396.387 | | E(IMPR)=125.196 E(VDW )=16.066 E(CDIH)=26.546 E(NOE )=18.222 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1703.027 E(kin)=820.480 temperature=1023.257 | | Etotal =882.547 grad(E)=103.371 E(BOND)=272.118 E(ANGL)=435.304 | | E(IMPR)=107.029 E(VDW )=16.740 E(CDIH)=31.015 E(NOE )=20.341 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1735.283 E(kin)=782.757 temperature=976.212 | | Etotal =952.526 grad(E)=102.591 E(BOND)=326.091 E(ANGL)=433.437 | | E(IMPR)=112.038 E(VDW )=17.346 E(CDIH)=37.199 E(NOE )=26.415 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1713.249 E(kin)=782.971 temperature=976.478 | | Etotal =930.278 grad(E)=99.174 E(BOND)=329.239 E(ANGL)=434.540 | | E(IMPR)=98.149 E(VDW )=15.745 E(CDIH)=30.528 E(NOE )=22.077 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1739.157 E(kin)=782.880 temperature=976.365 | | Etotal =956.277 grad(E)=106.439 E(BOND)=352.447 E(ANGL)=378.820 | | E(IMPR)=142.456 E(VDW )=16.919 E(CDIH)=34.056 E(NOE )=31.578 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1734.536 E(kin)=770.585 temperature=961.031 | | Etotal =963.950 grad(E)=105.300 E(BOND)=330.386 E(ANGL)=418.522 | | E(IMPR)=125.846 E(VDW )=17.122 E(CDIH)=33.887 E(NOE )=38.186 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1718.622 E(kin)=822.036 temperature=1025.198 | | Etotal =896.586 grad(E)=99.992 E(BOND)=301.701 E(ANGL)=394.310 | | E(IMPR)=129.808 E(VDW )=16.737 E(CDIH)=35.003 E(NOE )=19.027 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1722.824 E(kin)=846.322 temperature=1055.486 | | Etotal =876.502 grad(E)=99.540 E(BOND)=252.607 E(ANGL)=415.853 | | E(IMPR)=126.377 E(VDW )=15.007 E(CDIH)=41.656 E(NOE )=25.002 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1723.998 E(kin)=816.159 temperature=1017.868 | | Etotal =907.839 grad(E)=100.181 E(BOND)=307.233 E(ANGL)=419.452 | | E(IMPR)=109.036 E(VDW )=14.828 E(CDIH)=40.145 E(NOE )=17.145 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1734.189 E(kin)=780.634 temperature=973.563 | | Etotal =953.555 grad(E)=104.049 E(BOND)=308.810 E(ANGL)=453.334 | | E(IMPR)=108.236 E(VDW )=15.366 E(CDIH)=49.910 E(NOE )=17.898 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1717.579 E(kin)=809.956 temperature=1010.132 | | Etotal =907.623 grad(E)=100.041 E(BOND)=319.302 E(ANGL)=416.375 | | E(IMPR)=95.041 E(VDW )=15.454 E(CDIH)=45.777 E(NOE )=15.674 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1720.252 E(kin)=767.411 temperature=957.072 | | Etotal =952.841 grad(E)=103.774 E(BOND)=310.028 E(ANGL)=461.357 | | E(IMPR)=113.558 E(VDW )=15.066 E(CDIH)=37.012 E(NOE )=15.820 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1724.629 E(kin)=822.682 temperature=1026.003 | | Etotal =901.947 grad(E)=99.719 E(BOND)=291.850 E(ANGL)=425.784 | | E(IMPR)=111.011 E(VDW )=15.730 E(CDIH)=44.428 E(NOE )=13.143 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1726.686 E(kin)=790.804 temperature=986.247 | | Etotal =935.882 grad(E)=99.670 E(BOND)=327.648 E(ANGL)=382.002 | | E(IMPR)=146.096 E(VDW )=16.756 E(CDIH)=48.657 E(NOE )=14.723 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1723.587 E(kin)=829.649 temperature=1034.693 | | Etotal =893.937 grad(E)=101.739 E(BOND)=319.226 E(ANGL)=381.473 | | E(IMPR)=106.858 E(VDW )=17.238 E(CDIH)=48.140 E(NOE )=21.003 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1718.243 E(kin)=743.424 temperature=927.157 | | Etotal =974.819 grad(E)=104.795 E(BOND)=334.358 E(ANGL)=426.081 | | E(IMPR)=148.373 E(VDW )=19.214 E(CDIH)=36.088 E(NOE )=10.705 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1703.166 E(kin)=777.409 temperature=969.541 | | Etotal =925.758 grad(E)=98.826 E(BOND)=310.560 E(ANGL)=398.707 | | E(IMPR)=142.699 E(VDW )=19.428 E(CDIH)=35.774 E(NOE )=18.589 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1712.455 E(kin)=765.224 temperature=954.345 | | Etotal =947.231 grad(E)=105.158 E(BOND)=345.038 E(ANGL)=401.865 | | E(IMPR)=119.382 E(VDW )=20.127 E(CDIH)=32.926 E(NOE )=27.892 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1699.861 E(kin)=833.500 temperature=1039.496 | | Etotal =866.361 grad(E)=98.241 E(BOND)=300.343 E(ANGL)=384.920 | | E(IMPR)=104.495 E(VDW )=19.686 E(CDIH)=38.442 E(NOE )=18.477 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1695.956 E(kin)=858.282 temperature=1070.402 | | Etotal =837.674 grad(E)=95.932 E(BOND)=328.837 E(ANGL)=341.391 | | E(IMPR)=94.553 E(VDW )=19.573 E(CDIH)=34.853 E(NOE )=18.466 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1689.632 E(kin)=786.254 temperature=980.573 | | Etotal =903.378 grad(E)=98.657 E(BOND)=263.134 E(ANGL)=430.155 | | E(IMPR)=136.787 E(VDW )=18.645 E(CDIH)=34.104 E(NOE )=20.553 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1693.005 E(kin)=782.557 temperature=975.962 | | Etotal =910.448 grad(E)=101.640 E(BOND)=254.957 E(ANGL)=461.085 | | E(IMPR)=119.029 E(VDW )=18.227 E(CDIH)=35.630 E(NOE )=21.521 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1705.229 E(kin)=803.016 temperature=1001.477 | | Etotal =902.212 grad(E)=101.379 E(BOND)=320.705 E(ANGL)=395.914 | | E(IMPR)=112.478 E(VDW )=18.449 E(CDIH)=30.840 E(NOE )=23.827 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1715.502 E(kin)=837.843 temperature=1044.912 | | Etotal =877.659 grad(E)=97.996 E(BOND)=292.883 E(ANGL)=394.771 | | E(IMPR)=120.374 E(VDW )=18.037 E(CDIH)=27.722 E(NOE )=23.872 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1713.712 E(kin)=800.312 temperature=998.104 | | Etotal =913.400 grad(E)=97.682 E(BOND)=289.593 E(ANGL)=427.114 | | E(IMPR)=118.710 E(VDW )=16.456 E(CDIH)=40.954 E(NOE )=20.573 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1694.321 E(kin)=778.826 temperature=971.308 | | Etotal =915.495 grad(E)=98.062 E(BOND)=306.963 E(ANGL)=413.036 | | E(IMPR)=125.143 E(VDW )=16.688 E(CDIH)=33.449 E(NOE )=20.216 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1699.084 E(kin)=767.260 temperature=956.884 | | Etotal =931.824 grad(E)=101.609 E(BOND)=340.079 E(ANGL)=404.121 | | E(IMPR)=123.849 E(VDW )=17.749 E(CDIH)=34.457 E(NOE )=11.569 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1706.975 E(kin)=769.133 temperature=959.221 | | Etotal =937.842 grad(E)=102.545 E(BOND)=307.270 E(ANGL)=441.920 | | E(IMPR)=121.252 E(VDW )=16.507 E(CDIH)=34.762 E(NOE )=16.131 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1689.866 E(kin)=793.029 temperature=989.022 | | Etotal =896.838 grad(E)=100.838 E(BOND)=283.727 E(ANGL)=426.138 | | E(IMPR)=127.464 E(VDW )=15.890 E(CDIH)=25.547 E(NOE )=18.072 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1691.175 E(kin)=825.137 temperature=1029.065 | | Etotal =866.039 grad(E)=95.005 E(BOND)=297.303 E(ANGL)=402.022 | | E(IMPR)=107.418 E(VDW )=16.768 E(CDIH)=24.984 E(NOE )=17.544 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1703.511 E(kin)=847.784 temperature=1057.310 | | Etotal =855.726 grad(E)=96.437 E(BOND)=262.180 E(ANGL)=424.700 | | E(IMPR)=106.128 E(VDW )=16.591 E(CDIH)=27.201 E(NOE )=18.927 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1706.377 E(kin)=814.015 temperature=1015.195 | | Etotal =892.362 grad(E)=99.895 E(BOND)=283.282 E(ANGL)=392.725 | | E(IMPR)=147.522 E(VDW )=17.492 E(CDIH)=30.214 E(NOE )=21.128 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1706.640 E(kin)=782.861 temperature=976.341 | | Etotal =923.778 grad(E)=95.939 E(BOND)=316.294 E(ANGL)=433.897 | | E(IMPR)=97.405 E(VDW )=18.493 E(CDIH)=30.620 E(NOE )=27.069 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1723.213 E(kin)=790.455 temperature=985.812 | | Etotal =932.758 grad(E)=99.901 E(BOND)=316.110 E(ANGL)=451.567 | | E(IMPR)=94.938 E(VDW )=17.783 E(CDIH)=29.139 E(NOE )=23.220 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1716.109 E(kin)=819.169 temperature=1021.622 | | Etotal =896.940 grad(E)=99.218 E(BOND)=272.439 E(ANGL)=449.017 | | E(IMPR)=109.728 E(VDW )=17.719 E(CDIH)=30.788 E(NOE )=17.248 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1724.667 E(kin)=804.564 temperature=1003.408 | | Etotal =920.103 grad(E)=100.142 E(BOND)=307.045 E(ANGL)=428.643 | | E(IMPR)=114.074 E(VDW )=18.276 E(CDIH)=39.106 E(NOE )=12.960 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1724.945 E(kin)=793.334 temperature=989.403 | | Etotal =931.610 grad(E)=99.969 E(BOND)=323.286 E(ANGL)=413.125 | | E(IMPR)=119.566 E(VDW )=20.813 E(CDIH)=37.804 E(NOE )=17.016 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1711.954 E(kin)=843.212 temperature=1051.607 | | Etotal =868.742 grad(E)=95.658 E(BOND)=252.809 E(ANGL)=425.954 | | E(IMPR)=114.011 E(VDW )=22.237 E(CDIH)=34.834 E(NOE )=18.897 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1710.199 E(kin)=802.893 temperature=1001.324 | | Etotal =907.306 grad(E)=97.782 E(BOND)=310.384 E(ANGL)=434.941 | | E(IMPR)=89.920 E(VDW )=21.969 E(CDIH)=32.866 E(NOE )=17.226 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1725.470 E(kin)=786.698 temperature=981.127 | | Etotal =938.772 grad(E)=101.883 E(BOND)=301.096 E(ANGL)=436.869 | | E(IMPR)=125.826 E(VDW )=24.674 E(CDIH)=34.657 E(NOE )=15.650 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1735.680 E(kin)=783.690 temperature=977.375 | | Etotal =951.990 grad(E)=100.025 E(BOND)=318.791 E(ANGL)=456.959 | | E(IMPR)=94.344 E(VDW )=25.608 E(CDIH)=40.097 E(NOE )=16.191 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1729.811 E(kin)=804.316 temperature=1003.098 | | Etotal =925.495 grad(E)=102.706 E(BOND)=301.292 E(ANGL)=430.399 | | E(IMPR)=113.530 E(VDW )=26.515 E(CDIH)=37.846 E(NOE )=15.913 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1725.385 E(kin)=770.879 temperature=961.398 | | Etotal =954.505 grad(E)=102.082 E(BOND)=288.897 E(ANGL)=461.796 | | E(IMPR)=121.979 E(VDW )=26.725 E(CDIH)=31.097 E(NOE )=24.012 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1727.104 E(kin)=740.790 temperature=923.872 | | Etotal =986.314 grad(E)=100.445 E(BOND)=326.024 E(ANGL)=472.262 | | E(IMPR)=99.735 E(VDW )=26.401 E(CDIH)=35.878 E(NOE )=26.015 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1728.564 E(kin)=820.745 temperature=1023.588 | | Etotal =907.818 grad(E)=99.455 E(BOND)=318.107 E(ANGL)=416.837 | | E(IMPR)=88.138 E(VDW )=27.314 E(CDIH)=34.305 E(NOE )=23.117 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1720.284 E(kin)=809.628 temperature=1009.723 | | Etotal =910.656 grad(E)=98.685 E(BOND)=288.352 E(ANGL)=454.069 | | E(IMPR)=83.486 E(VDW )=25.364 E(CDIH)=37.859 E(NOE )=21.527 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1718.989 E(kin)=826.568 temperature=1030.850 | | Etotal =892.421 grad(E)=95.932 E(BOND)=309.358 E(ANGL)=407.236 | | E(IMPR)=88.465 E(VDW )=24.204 E(CDIH)=36.878 E(NOE )=26.280 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1723.857 E(kin)=780.270 temperature=973.110 | | Etotal =943.587 grad(E)=101.812 E(BOND)=341.641 E(ANGL)=412.721 | | E(IMPR)=110.514 E(VDW )=22.789 E(CDIH)=27.844 E(NOE )=28.078 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1721.522 E(kin)=838.647 temperature=1045.914 | | Etotal =882.875 grad(E)=93.696 E(BOND)=287.717 E(ANGL)=413.491 | | E(IMPR)=95.317 E(VDW )=21.597 E(CDIH)=29.740 E(NOE )=35.013 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1729.520 E(kin)=815.897 temperature=1017.542 | | Etotal =913.623 grad(E)=100.331 E(BOND)=309.188 E(ANGL)=407.617 | | E(IMPR)=125.961 E(VDW )=20.658 E(CDIH)=28.556 E(NOE )=21.644 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1706.701 E(kin)=783.991 temperature=977.750 | | Etotal =922.710 grad(E)=101.022 E(BOND)=266.838 E(ANGL)=473.668 | | E(IMPR)=115.993 E(VDW )=19.468 E(CDIH)=27.720 E(NOE )=19.023 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1688.410 E(kin)=773.307 temperature=964.425 | | Etotal =915.103 grad(E)=100.098 E(BOND)=314.332 E(ANGL)=408.679 | | E(IMPR)=134.392 E(VDW )=20.116 E(CDIH)=24.806 E(NOE )=12.778 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1676.536 E(kin)=759.752 temperature=947.520 | | Etotal =916.785 grad(E)=100.956 E(BOND)=337.793 E(ANGL)=424.550 | | E(IMPR)=99.199 E(VDW )=18.558 E(CDIH)=26.527 E(NOE )=10.157 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1693.180 E(kin)=813.585 temperature=1014.658 | | Etotal =879.595 grad(E)=97.911 E(BOND)=364.159 E(ANGL)=354.473 | | E(IMPR)=103.694 E(VDW )=18.417 E(CDIH)=27.317 E(NOE )=11.536 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2672.773 E(kin)=779.018 temperature=971.548 | | Etotal =1893.755 grad(E)=109.387 E(BOND)=328.679 E(ANGL)=403.642 | | E(IMPR)=125.942 E(VDW )=12.465 E(CDIH)=1004.567 E(NOE )=18.461 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1490.300 E(kin)=746.407 temperature=930.877 | | Etotal =743.893 grad(E)=80.641 E(BOND)=201.364 E(ANGL)=328.312 | | E(IMPR)=66.915 E(VDW )=14.850 E(CDIH)=49.522 E(NOE )=82.932 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979871 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1495.502 E(kin)=746.407 temperature=930.877 | | Etotal =749.095 grad(E)=80.644 E(BOND)=201.364 E(ANGL)=328.312 | | E(IMPR)=66.915 E(VDW )=20.051 E(CDIH)=49.522 E(NOE )=82.932 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1511.665 E(kin)=727.120 temperature=906.824 | | Etotal =784.545 grad(E)=76.503 E(BOND)=215.985 E(ANGL)=344.639 | | E(IMPR)=89.985 E(VDW )=15.031 E(CDIH)=45.135 E(NOE )=73.771 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00758 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1516.711 E(kin)=727.120 temperature=906.824 | | Etotal =789.591 grad(E)=76.503 E(BOND)=215.985 E(ANGL)=344.639 | | E(IMPR)=89.985 E(VDW )=20.077 E(CDIH)=45.135 E(NOE )=73.771 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1411.118 E(kin)=726.595 temperature=906.169 | | Etotal =684.523 grad(E)=74.557 E(BOND)=174.343 E(ANGL)=288.386 | | E(IMPR)=106.771 E(VDW )=16.435 E(CDIH)=48.224 E(NOE )=50.363 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06608 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1416.425 E(kin)=726.595 temperature=906.169 | | Etotal =689.830 grad(E)=74.559 E(BOND)=174.343 E(ANGL)=288.386 | | E(IMPR)=106.771 E(VDW )=21.743 E(CDIH)=48.224 E(NOE )=50.363 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1356.666 E(kin)=627.760 temperature=782.908 | | Etotal =728.906 grad(E)=81.688 E(BOND)=200.461 E(ANGL)=340.844 | | E(IMPR)=67.905 E(VDW )=21.831 E(CDIH)=19.275 E(NOE )=78.589 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978635 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1363.758 E(kin)=627.760 temperature=782.908 | | Etotal =735.997 grad(E)=81.691 E(BOND)=200.461 E(ANGL)=340.844 | | E(IMPR)=67.905 E(VDW )=28.922 E(CDIH)=19.275 E(NOE )=78.589 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1312.608 E(kin)=598.426 temperature=746.324 | | Etotal =714.182 grad(E)=85.065 E(BOND)=187.970 E(ANGL)=321.797 | | E(IMPR)=89.429 E(VDW )=28.261 E(CDIH)=20.141 E(NOE )=66.584 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995098 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1321.734 E(kin)=598.426 temperature=746.324 | | Etotal =723.308 grad(E)=85.068 E(BOND)=187.970 E(ANGL)=321.797 | | E(IMPR)=89.429 E(VDW )=37.387 E(CDIH)=20.141 E(NOE )=66.584 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1255.982 E(kin)=553.454 temperature=690.237 | | Etotal =702.528 grad(E)=78.482 E(BOND)=190.285 E(ANGL)=315.751 | | E(IMPR)=74.925 E(VDW )=28.974 E(CDIH)=59.132 E(NOE )=33.462 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986053 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1264.844 E(kin)=553.454 temperature=690.237 | | Etotal =711.390 grad(E)=78.483 E(BOND)=190.285 E(ANGL)=315.751 | | E(IMPR)=74.925 E(VDW )=37.836 E(CDIH)=59.132 E(NOE )=33.462 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1129.525 E(kin)=503.955 temperature=628.505 | | Etotal =625.570 grad(E)=72.326 E(BOND)=185.994 E(ANGL)=265.564 | | E(IMPR)=75.634 E(VDW )=23.913 E(CDIH)=31.702 E(NOE )=42.764 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966930 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1136.091 E(kin)=503.955 temperature=628.505 | | Etotal =632.136 grad(E)=72.333 E(BOND)=185.994 E(ANGL)=265.564 | | E(IMPR)=75.634 E(VDW )=30.479 E(CDIH)=31.702 E(NOE )=42.764 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1066.914 E(kin)=475.452 temperature=592.958 | | Etotal =591.462 grad(E)=74.658 E(BOND)=174.653 E(ANGL)=247.911 | | E(IMPR)=65.432 E(VDW )=30.870 E(CDIH)=32.517 E(NOE )=40.080 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988263 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1075.520 E(kin)=475.452 temperature=592.958 | | Etotal =600.068 grad(E)=74.680 E(BOND)=174.653 E(ANGL)=247.911 | | E(IMPR)=65.432 E(VDW )=39.476 E(CDIH)=32.517 E(NOE )=40.080 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=986.904 E(kin)=433.482 temperature=540.615 | | Etotal =553.422 grad(E)=71.277 E(BOND)=150.962 E(ANGL)=220.337 | | E(IMPR)=76.092 E(VDW )=27.528 E(CDIH)=14.115 E(NOE )=64.388 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982936 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=993.700 E(kin)=433.482 temperature=540.615 | | Etotal =560.218 grad(E)=71.289 E(BOND)=150.962 E(ANGL)=220.337 | | E(IMPR)=76.092 E(VDW )=34.325 E(CDIH)=14.115 E(NOE )=64.388 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=903.908 E(kin)=400.636 temperature=499.651 | | Etotal =503.273 grad(E)=68.936 E(BOND)=136.488 E(ANGL)=213.468 | | E(IMPR)=55.700 E(VDW )=20.048 E(CDIH)=22.931 E(NOE )=54.639 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999301 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=907.919 E(kin)=400.636 temperature=499.651 | | Etotal =507.283 grad(E)=68.941 E(BOND)=136.488 E(ANGL)=213.468 | | E(IMPR)=55.700 E(VDW )=24.058 E(CDIH)=22.931 E(NOE )=54.639 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=856.555 E(kin)=362.282 temperature=451.818 | | Etotal =494.273 grad(E)=68.670 E(BOND)=129.290 E(ANGL)=205.825 | | E(IMPR)=65.821 E(VDW )=25.862 E(CDIH)=20.545 E(NOE )=46.931 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00404 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=861.751 E(kin)=362.282 temperature=451.818 | | Etotal =499.469 grad(E)=68.680 E(BOND)=129.290 E(ANGL)=205.825 | | E(IMPR)=65.821 E(VDW )=31.058 E(CDIH)=20.545 E(NOE )=46.931 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=736.143 E(kin)=323.818 temperature=403.847 | | Etotal =412.326 grad(E)=60.250 E(BOND)=100.260 E(ANGL)=173.910 | | E(IMPR)=40.148 E(VDW )=24.445 E(CDIH)=16.298 E(NOE )=57.266 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00962 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=739.847 E(kin)=323.818 temperature=403.847 | | Etotal =416.029 grad(E)=60.256 E(BOND)=100.260 E(ANGL)=173.910 | | E(IMPR)=40.148 E(VDW )=28.148 E(CDIH)=16.298 E(NOE )=57.266 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=671.676 E(kin)=285.848 temperature=356.494 | | Etotal =385.828 grad(E)=58.361 E(BOND)=107.853 E(ANGL)=144.684 | | E(IMPR)=46.373 E(VDW )=19.224 E(CDIH)=11.474 E(NOE )=56.221 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01855 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=673.784 E(kin)=285.848 temperature=356.494 | | Etotal =387.936 grad(E)=58.377 E(BOND)=107.853 E(ANGL)=144.684 | | E(IMPR)=46.373 E(VDW )=21.331 E(CDIH)=11.474 E(NOE )=56.221 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=590.386 E(kin)=242.667 temperature=302.641 | | Etotal =347.719 grad(E)=55.044 E(BOND)=80.448 E(ANGL)=140.318 | | E(IMPR)=39.462 E(VDW )=16.349 E(CDIH)=14.123 E(NOE )=57.019 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00880 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=590.619 E(kin)=242.667 temperature=302.641 | | Etotal =347.952 grad(E)=55.070 E(BOND)=80.448 E(ANGL)=140.318 | | E(IMPR)=39.462 E(VDW )=16.582 E(CDIH)=14.123 E(NOE )=57.019 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=521.409 E(kin)=211.548 temperature=263.831 | | Etotal =309.860 grad(E)=51.173 E(BOND)=67.125 E(ANGL)=122.208 | | E(IMPR)=31.011 E(VDW )=20.038 E(CDIH)=11.494 E(NOE )=57.984 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05533 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=522.991 E(kin)=211.548 temperature=263.831 | | Etotal =311.442 grad(E)=51.227 E(BOND)=67.125 E(ANGL)=122.208 | | E(IMPR)=31.011 E(VDW )=21.620 E(CDIH)=11.494 E(NOE )=57.984 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=434.121 E(kin)=162.478 temperature=202.634 | | Etotal =271.642 grad(E)=47.596 E(BOND)=63.150 E(ANGL)=100.253 | | E(IMPR)=24.197 E(VDW )=8.457 E(CDIH)=8.913 E(NOE )=66.671 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01317 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.693 E(kin)=162.478 temperature=202.634 | | Etotal =270.215 grad(E)=47.630 E(BOND)=63.150 E(ANGL)=100.253 | | E(IMPR)=24.197 E(VDW )=7.030 E(CDIH)=8.913 E(NOE )=66.671 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.349 E(kin)=118.041 temperature=147.215 | | Etotal =229.308 grad(E)=41.104 E(BOND)=50.178 E(ANGL)=74.896 | | E(IMPR)=19.115 E(VDW )=7.348 E(CDIH)=16.662 E(NOE )=61.108 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981431 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=345.865 E(kin)=118.041 temperature=147.215 | | Etotal =227.823 grad(E)=41.117 E(BOND)=50.178 E(ANGL)=74.896 | | E(IMPR)=19.115 E(VDW )=5.864 E(CDIH)=16.662 E(NOE )=61.108 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=264.546 E(kin)=82.849 temperature=103.325 | | Etotal =181.697 grad(E)=34.475 E(BOND)=31.021 E(ANGL)=61.996 | | E(IMPR)=13.051 E(VDW )=4.026 E(CDIH)=12.953 E(NOE )=58.651 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03325 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =131.079 grad(E)=3.275 E(BOND)=5.355 E(ANGL)=23.384 | | E(IMPR)=3.930 E(VDW )=28.911 E(CDIH)=11.682 E(NOE )=57.816 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =126.105 grad(E)=1.334 E(BOND)=4.682 E(ANGL)=21.650 | | E(IMPR)=3.535 E(VDW )=25.785 E(CDIH)=10.207 E(NOE )=60.246 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =123.804 grad(E)=1.676 E(BOND)=4.807 E(ANGL)=20.921 | | E(IMPR)=3.594 E(VDW )=23.812 E(CDIH)=9.930 E(NOE )=60.741 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =121.491 grad(E)=2.011 E(BOND)=4.542 E(ANGL)=20.030 | | E(IMPR)=3.467 E(VDW )=22.417 E(CDIH)=10.348 E(NOE )=60.687 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =119.730 grad(E)=1.348 E(BOND)=4.461 E(ANGL)=19.698 | | E(IMPR)=3.412 E(VDW )=20.891 E(CDIH)=10.667 E(NOE )=60.601 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =118.402 grad(E)=1.802 E(BOND)=4.378 E(ANGL)=19.554 | | E(IMPR)=3.498 E(VDW )=19.131 E(CDIH)=10.700 E(NOE )=61.141 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0001 ----------------------- | Etotal =117.238 grad(E)=1.245 E(BOND)=4.101 E(ANGL)=19.351 | | E(IMPR)=3.349 E(VDW )=17.669 E(CDIH)=10.396 E(NOE )=62.372 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =116.015 grad(E)=1.216 E(BOND)=3.973 E(ANGL)=19.278 | | E(IMPR)=3.199 E(VDW )=16.849 E(CDIH)=10.428 E(NOE )=62.289 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =115.129 grad(E)=0.937 E(BOND)=3.600 E(ANGL)=18.797 | | E(IMPR)=3.042 E(VDW )=16.956 E(CDIH)=10.549 E(NOE )=62.184 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =114.415 grad(E)=0.750 E(BOND)=3.810 E(ANGL)=18.637 | | E(IMPR)=3.031 E(VDW )=16.879 E(CDIH)=10.571 E(NOE )=61.487 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =113.762 grad(E)=0.771 E(BOND)=3.860 E(ANGL)=18.485 | | E(IMPR)=3.300 E(VDW )=16.554 E(CDIH)=10.499 E(NOE )=61.064 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =113.298 grad(E)=0.843 E(BOND)=3.935 E(ANGL)=18.390 | | E(IMPR)=3.184 E(VDW )=16.207 E(CDIH)=10.323 E(NOE )=61.258 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =112.784 grad(E)=0.681 E(BOND)=3.692 E(ANGL)=18.176 | | E(IMPR)=3.323 E(VDW )=16.365 E(CDIH)=10.508 E(NOE )=60.720 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =112.276 grad(E)=0.787 E(BOND)=3.613 E(ANGL)=18.774 | | E(IMPR)=3.280 E(VDW )=15.780 E(CDIH)=10.682 E(NOE )=60.149 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =111.796 grad(E)=0.726 E(BOND)=3.550 E(ANGL)=18.973 | | E(IMPR)=3.350 E(VDW )=15.792 E(CDIH)=10.275 E(NOE )=59.855 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =111.397 grad(E)=0.481 E(BOND)=3.726 E(ANGL)=18.947 | | E(IMPR)=3.415 E(VDW )=15.674 E(CDIH)=10.224 E(NOE )=59.411 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.167 grad(E)=0.533 E(BOND)=3.591 E(ANGL)=18.660 | | E(IMPR)=3.480 E(VDW )=15.834 E(CDIH)=10.399 E(NOE )=59.203 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =110.909 grad(E)=0.441 E(BOND)=3.642 E(ANGL)=18.332 | | E(IMPR)=3.422 E(VDW )=15.833 E(CDIH)=10.602 E(NOE )=59.078 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =110.709 grad(E)=0.488 E(BOND)=3.557 E(ANGL)=18.114 | | E(IMPR)=3.373 E(VDW )=15.648 E(CDIH)=10.686 E(NOE )=59.331 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =110.419 grad(E)=0.528 E(BOND)=3.621 E(ANGL)=18.293 | | E(IMPR)=3.278 E(VDW )=15.388 E(CDIH)=10.155 E(NOE )=59.683 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =110.162 grad(E)=0.586 E(BOND)=3.501 E(ANGL)=18.290 | | E(IMPR)=3.301 E(VDW )=15.142 E(CDIH)=9.884 E(NOE )=60.044 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =109.996 grad(E)=0.418 E(BOND)=3.467 E(ANGL)=18.088 | | E(IMPR)=3.170 E(VDW )=15.225 E(CDIH)=10.028 E(NOE )=60.017 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =109.739 grad(E)=0.662 E(BOND)=3.499 E(ANGL)=17.787 | | E(IMPR)=3.191 E(VDW )=15.323 E(CDIH)=10.328 E(NOE )=59.610 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =109.471 grad(E)=0.414 E(BOND)=3.478 E(ANGL)=17.727 | | E(IMPR)=3.199 E(VDW )=15.091 E(CDIH)=10.546 E(NOE )=59.430 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =109.290 grad(E)=0.445 E(BOND)=3.540 E(ANGL)=18.034 | | E(IMPR)=3.259 E(VDW )=14.766 E(CDIH)=10.426 E(NOE )=59.265 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =109.141 grad(E)=0.442 E(BOND)=3.508 E(ANGL)=18.454 | | E(IMPR)=3.212 E(VDW )=14.542 E(CDIH)=10.266 E(NOE )=59.159 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =108.899 grad(E)=0.591 E(BOND)=3.411 E(ANGL)=18.593 | | E(IMPR)=3.182 E(VDW )=14.572 E(CDIH)=10.317 E(NOE )=58.823 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =108.634 grad(E)=0.517 E(BOND)=3.281 E(ANGL)=18.611 | | E(IMPR)=3.277 E(VDW )=14.602 E(CDIH)=10.486 E(NOE )=58.376 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =108.541 grad(E)=0.371 E(BOND)=3.331 E(ANGL)=18.697 | | E(IMPR)=3.272 E(VDW )=14.481 E(CDIH)=10.503 E(NOE )=58.257 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =108.351 grad(E)=0.424 E(BOND)=3.432 E(ANGL)=18.422 | | E(IMPR)=3.240 E(VDW )=14.511 E(CDIH)=10.686 E(NOE )=58.060 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =108.245 grad(E)=0.316 E(BOND)=3.389 E(ANGL)=18.277 | | E(IMPR)=3.228 E(VDW )=14.546 E(CDIH)=10.814 E(NOE )=57.991 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =108.076 grad(E)=0.325 E(BOND)=3.364 E(ANGL)=18.357 | | E(IMPR)=3.291 E(VDW )=14.479 E(CDIH)=11.018 E(NOE )=57.568 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =107.976 grad(E)=0.284 E(BOND)=3.313 E(ANGL)=18.495 | | E(IMPR)=3.297 E(VDW )=14.308 E(CDIH)=11.010 E(NOE )=57.554 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =107.916 grad(E)=0.198 E(BOND)=3.323 E(ANGL)=18.536 | | E(IMPR)=3.282 E(VDW )=14.308 E(CDIH)=11.063 E(NOE )=57.404 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =107.865 grad(E)=0.294 E(BOND)=3.324 E(ANGL)=18.440 | | E(IMPR)=3.258 E(VDW )=14.426 E(CDIH)=11.184 E(NOE )=57.232 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =107.780 grad(E)=0.294 E(BOND)=3.379 E(ANGL)=18.196 | | E(IMPR)=3.294 E(VDW )=14.479 E(CDIH)=11.394 E(NOE )=57.039 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =107.684 grad(E)=0.376 E(BOND)=3.427 E(ANGL)=18.094 | | E(IMPR)=3.223 E(VDW )=14.396 E(CDIH)=11.416 E(NOE )=57.129 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =107.597 grad(E)=0.359 E(BOND)=3.357 E(ANGL)=18.145 | | E(IMPR)=3.188 E(VDW )=14.262 E(CDIH)=11.325 E(NOE )=57.321 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =107.555 grad(E)=0.217 E(BOND)=3.343 E(ANGL)=18.161 | | E(IMPR)=3.231 E(VDW )=14.191 E(CDIH)=11.263 E(NOE )=57.366 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =107.507 grad(E)=0.209 E(BOND)=3.235 E(ANGL)=18.212 | | E(IMPR)=3.225 E(VDW )=14.160 E(CDIH)=11.232 E(NOE )=57.442 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.084 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.084 E(NOE)= 41.722 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.838464E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.295 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.770 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.270 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.492 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.772 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.77166 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.344868E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.491 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.490992 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.385 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.384811 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_69.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_69.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 70.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.174487927E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.41258 0.07039 0.19971 ang. mom. [amu A/ps] : -22855.92024 81521.78445 -69082.89921 kin. ener. [Kcal/mol] : 6.91341 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1570.609 E(kin)=791.081 temperature=986.593 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1951.267 E(kin)=831.433 temperature=1036.917 | | Etotal =1119.834 grad(E)=59.429 E(BOND)=211.510 E(ANGL)=360.167 | | E(IMPR)=103.956 E(VDW )=10.720 E(CDIH)=137.783 E(NOE )=295.697 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1874.640 E(kin)=815.997 temperature=1017.667 | | Etotal =1058.643 grad(E)=58.973 E(BOND)=235.075 E(ANGL)=382.324 | | E(IMPR)=114.053 E(VDW )=12.616 E(CDIH)=93.857 E(NOE )=220.718 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1749.621 E(kin)=807.887 temperature=1007.552 | | Etotal =941.734 grad(E)=55.263 E(BOND)=200.101 E(ANGL)=340.901 | | E(IMPR)=90.807 E(VDW )=15.012 E(CDIH)=88.936 E(NOE )=205.978 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1728.121 E(kin)=739.768 temperature=922.597 | | Etotal =988.353 grad(E)=60.694 E(BOND)=216.589 E(ANGL)=397.374 | | E(IMPR)=77.767 E(VDW )=14.945 E(CDIH)=103.389 E(NOE )=178.289 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1722.193 E(kin)=791.546 temperature=987.172 | | Etotal =930.647 grad(E)=56.848 E(BOND)=193.001 E(ANGL)=370.899 | | E(IMPR)=81.876 E(VDW )=15.962 E(CDIH)=84.657 E(NOE )=184.251 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1705.876 E(kin)=804.474 temperature=1003.296 | | Etotal =901.401 grad(E)=55.164 E(BOND)=203.721 E(ANGL)=350.871 | | E(IMPR)=105.356 E(VDW )=19.877 E(CDIH)=82.983 E(NOE )=138.593 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1665.938 E(kin)=801.295 temperature=999.330 | | Etotal =864.644 grad(E)=57.509 E(BOND)=192.401 E(ANGL)=348.758 | | E(IMPR)=80.981 E(VDW )=19.475 E(CDIH)=93.781 E(NOE )=129.248 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1683.215 E(kin)=748.673 temperature=933.704 | | Etotal =934.542 grad(E)=57.107 E(BOND)=217.353 E(ANGL)=381.791 | | E(IMPR)=76.647 E(VDW )=20.250 E(CDIH)=108.739 E(NOE )=129.761 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1668.275 E(kin)=818.928 temperature=1021.321 | | Etotal =849.347 grad(E)=53.902 E(BOND)=204.769 E(ANGL)=330.534 | | E(IMPR)=85.927 E(VDW )=23.100 E(CDIH)=116.909 E(NOE )=88.107 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1603.983 E(kin)=817.975 temperature=1020.134 | | Etotal =786.008 grad(E)=54.523 E(BOND)=191.191 E(ANGL)=358.767 | | E(IMPR)=60.654 E(VDW )=25.985 E(CDIH)=111.373 E(NOE )=38.037 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1646.517 E(kin)=822.701 temperature=1026.028 | | Etotal =823.815 grad(E)=52.653 E(BOND)=166.740 E(ANGL)=403.008 | | E(IMPR)=93.203 E(VDW )=29.300 E(CDIH)=92.376 E(NOE )=39.188 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1649.963 E(kin)=812.405 temperature=1013.186 | | Etotal =837.558 grad(E)=56.250 E(BOND)=186.059 E(ANGL)=387.026 | | E(IMPR)=72.419 E(VDW )=29.530 E(CDIH)=116.818 E(NOE )=45.707 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1633.263 E(kin)=812.458 temperature=1013.253 | | Etotal =820.805 grad(E)=52.981 E(BOND)=184.827 E(ANGL)=377.035 | | E(IMPR)=78.079 E(VDW )=24.804 E(CDIH)=96.240 E(NOE )=59.821 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1564.950 E(kin)=805.205 temperature=1004.207 | | Etotal =759.745 grad(E)=54.017 E(BOND)=183.094 E(ANGL)=364.520 | | E(IMPR)=84.368 E(VDW )=21.177 E(CDIH)=74.440 E(NOE )=32.146 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1558.458 E(kin)=803.853 temperature=1002.521 | | Etotal =754.605 grad(E)=55.161 E(BOND)=201.386 E(ANGL)=335.793 | | E(IMPR)=98.671 E(VDW )=19.355 E(CDIH)=70.995 E(NOE )=28.405 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1593.052 E(kin)=778.884 temperature=971.380 | | Etotal =814.168 grad(E)=55.635 E(BOND)=181.401 E(ANGL)=419.102 | | E(IMPR)=100.825 E(VDW )=16.780 E(CDIH)=67.575 E(NOE )=28.485 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1540.612 E(kin)=823.053 temperature=1026.466 | | Etotal =717.559 grad(E)=55.376 E(BOND)=204.881 E(ANGL)=324.439 | | E(IMPR)=81.120 E(VDW )=15.919 E(CDIH)=68.226 E(NOE )=22.975 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1579.705 E(kin)=793.162 temperature=989.188 | | Etotal =786.542 grad(E)=53.476 E(BOND)=172.869 E(ANGL)=372.338 | | E(IMPR)=105.106 E(VDW )=16.127 E(CDIH)=68.048 E(NOE )=52.054 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1543.806 E(kin)=790.223 temperature=985.523 | | Etotal =753.583 grad(E)=54.150 E(BOND)=209.671 E(ANGL)=361.267 | | E(IMPR)=62.666 E(VDW )=18.458 E(CDIH)=70.705 E(NOE )=30.816 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1614.857 E(kin)=785.412 temperature=979.523 | | Etotal =829.444 grad(E)=57.791 E(BOND)=193.830 E(ANGL)=407.906 | | E(IMPR)=91.603 E(VDW )=22.606 E(CDIH)=71.705 E(NOE )=41.795 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1614.498 E(kin)=789.194 temperature=984.239 | | Etotal =825.303 grad(E)=56.143 E(BOND)=221.915 E(ANGL)=338.867 | | E(IMPR)=98.583 E(VDW )=25.107 E(CDIH)=74.037 E(NOE )=66.795 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1609.261 E(kin)=812.710 temperature=1013.567 | | Etotal =796.551 grad(E)=52.993 E(BOND)=184.953 E(ANGL)=379.197 | | E(IMPR)=102.549 E(VDW )=26.031 E(CDIH)=75.846 E(NOE )=27.975 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1591.069 E(kin)=823.490 temperature=1027.011 | | Etotal =767.579 grad(E)=53.685 E(BOND)=190.819 E(ANGL)=380.596 | | E(IMPR)=89.036 E(VDW )=21.866 E(CDIH)=71.304 E(NOE )=13.958 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1580.803 E(kin)=792.404 temperature=988.243 | | Etotal =788.399 grad(E)=57.567 E(BOND)=214.520 E(ANGL)=338.898 | | E(IMPR)=108.985 E(VDW )=20.411 E(CDIH)=64.554 E(NOE )=41.031 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1592.310 E(kin)=792.698 temperature=988.609 | | Etotal =799.612 grad(E)=58.927 E(BOND)=199.333 E(ANGL)=387.935 | | E(IMPR)=81.515 E(VDW )=20.635 E(CDIH)=72.307 E(NOE )=37.887 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1574.261 E(kin)=796.062 temperature=992.805 | | Etotal =778.198 grad(E)=55.391 E(BOND)=205.253 E(ANGL)=374.412 | | E(IMPR)=76.945 E(VDW )=19.367 E(CDIH)=72.363 E(NOE )=29.858 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1593.812 E(kin)=797.843 temperature=995.026 | | Etotal =795.968 grad(E)=57.573 E(BOND)=187.434 E(ANGL)=365.330 | | E(IMPR)=112.351 E(VDW )=20.432 E(CDIH)=81.820 E(NOE )=28.601 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1581.590 E(kin)=838.632 temperature=1045.896 | | Etotal =742.958 grad(E)=55.906 E(BOND)=199.886 E(ANGL)=348.461 | | E(IMPR)=90.350 E(VDW )=22.876 E(CDIH)=61.923 E(NOE )=19.461 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1564.959 E(kin)=803.511 temperature=1002.094 | | Etotal =761.448 grad(E)=58.576 E(BOND)=209.465 E(ANGL)=340.878 | | E(IMPR)=99.281 E(VDW )=24.651 E(CDIH)=62.387 E(NOE )=24.786 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1576.285 E(kin)=799.935 temperature=997.635 | | Etotal =776.349 grad(E)=59.056 E(BOND)=196.298 E(ANGL)=379.449 | | E(IMPR)=71.430 E(VDW )=28.302 E(CDIH)=71.017 E(NOE )=29.854 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1536.144 E(kin)=816.175 temperature=1017.889 | | Etotal =719.968 grad(E)=57.226 E(BOND)=191.598 E(ANGL)=357.138 | | E(IMPR)=61.432 E(VDW )=33.166 E(CDIH)=51.925 E(NOE )=24.709 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1542.314 E(kin)=813.879 temperature=1015.024 | | Etotal =728.435 grad(E)=57.674 E(BOND)=203.851 E(ANGL)=351.630 | | E(IMPR)=73.096 E(VDW )=37.281 E(CDIH)=47.895 E(NOE )=14.681 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1563.333 E(kin)=779.715 temperature=972.417 | | Etotal =783.618 grad(E)=59.326 E(BOND)=222.521 E(ANGL)=364.304 | | E(IMPR)=71.771 E(VDW )=39.610 E(CDIH)=57.218 E(NOE )=28.194 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1571.529 E(kin)=800.207 temperature=997.975 | | Etotal =771.322 grad(E)=57.037 E(BOND)=215.190 E(ANGL)=379.218 | | E(IMPR)=65.929 E(VDW )=38.810 E(CDIH)=45.661 E(NOE )=26.515 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1579.568 E(kin)=807.243 temperature=1006.749 | | Etotal =772.325 grad(E)=56.532 E(BOND)=222.302 E(ANGL)=337.313 | | E(IMPR)=106.987 E(VDW )=41.821 E(CDIH)=39.629 E(NOE )=24.273 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1604.698 E(kin)=807.171 temperature=1006.660 | | Etotal =797.526 grad(E)=58.616 E(BOND)=233.756 E(ANGL)=359.516 | | E(IMPR)=94.863 E(VDW )=37.064 E(CDIH)=33.754 E(NOE )=38.573 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1587.742 E(kin)=786.914 temperature=981.396 | | Etotal =800.827 grad(E)=56.361 E(BOND)=224.701 E(ANGL)=348.238 | | E(IMPR)=117.167 E(VDW )=36.713 E(CDIH)=32.590 E(NOE )=41.420 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1618.099 E(kin)=768.155 temperature=958.000 | | Etotal =849.944 grad(E)=61.273 E(BOND)=220.431 E(ANGL)=416.644 | | E(IMPR)=107.281 E(VDW )=37.933 E(CDIH)=32.283 E(NOE )=35.372 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1614.306 E(kin)=806.909 temperature=1006.333 | | Etotal =807.397 grad(E)=56.549 E(BOND)=211.966 E(ANGL)=386.965 | | E(IMPR)=96.022 E(VDW )=37.814 E(CDIH)=36.721 E(NOE )=37.909 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1593.456 E(kin)=813.692 temperature=1014.792 | | Etotal =779.764 grad(E)=58.728 E(BOND)=214.695 E(ANGL)=366.085 | | E(IMPR)=80.787 E(VDW )=35.150 E(CDIH)=44.929 E(NOE )=38.118 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1611.551 E(kin)=845.800 temperature=1054.835 | | Etotal =765.752 grad(E)=57.539 E(BOND)=223.521 E(ANGL)=332.685 | | E(IMPR)=75.082 E(VDW )=37.103 E(CDIH)=57.436 E(NOE )=39.924 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1595.887 E(kin)=774.074 temperature=965.383 | | Etotal =821.813 grad(E)=60.674 E(BOND)=225.455 E(ANGL)=377.934 | | E(IMPR)=110.055 E(VDW )=39.187 E(CDIH)=50.503 E(NOE )=18.678 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1587.476 E(kin)=771.021 temperature=961.574 | | Etotal =816.455 grad(E)=57.297 E(BOND)=219.710 E(ANGL)=362.617 | | E(IMPR)=107.299 E(VDW )=40.969 E(CDIH)=47.896 E(NOE )=37.964 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1618.077 E(kin)=818.845 temperature=1021.218 | | Etotal =799.231 grad(E)=55.618 E(BOND)=214.901 E(ANGL)=347.065 | | E(IMPR)=105.739 E(VDW )=39.335 E(CDIH)=47.088 E(NOE )=45.104 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1580.475 E(kin)=790.862 temperature=986.320 | | Etotal =789.613 grad(E)=58.967 E(BOND)=229.274 E(ANGL)=341.250 | | E(IMPR)=94.077 E(VDW )=38.379 E(CDIH)=47.785 E(NOE )=38.848 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1588.788 E(kin)=794.118 temperature=990.380 | | Etotal =794.669 grad(E)=61.879 E(BOND)=240.659 E(ANGL)=335.731 | | E(IMPR)=93.973 E(VDW )=38.530 E(CDIH)=50.343 E(NOE )=35.434 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1593.482 E(kin)=802.555 temperature=1000.902 | | Etotal =790.927 grad(E)=58.162 E(BOND)=235.977 E(ANGL)=347.095 | | E(IMPR)=94.848 E(VDW )=34.805 E(CDIH)=34.429 E(NOE )=43.772 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1600.858 E(kin)=792.294 temperature=988.105 | | Etotal =808.564 grad(E)=60.588 E(BOND)=247.668 E(ANGL)=363.170 | | E(IMPR)=99.379 E(VDW )=34.149 E(CDIH)=27.669 E(NOE )=36.529 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1566.556 E(kin)=823.110 temperature=1026.537 | | Etotal =743.447 grad(E)=59.791 E(BOND)=227.947 E(ANGL)=335.669 | | E(IMPR)=65.221 E(VDW )=36.247 E(CDIH)=36.687 E(NOE )=41.676 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1573.689 E(kin)=771.192 temperature=961.788 | | Etotal =802.498 grad(E)=60.300 E(BOND)=234.033 E(ANGL)=367.256 | | E(IMPR)=83.324 E(VDW )=37.586 E(CDIH)=48.268 E(NOE )=32.029 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1567.581 E(kin)=788.170 temperature=982.962 | | Etotal =779.411 grad(E)=61.231 E(BOND)=240.766 E(ANGL)=355.461 | | E(IMPR)=74.424 E(VDW )=40.275 E(CDIH)=45.384 E(NOE )=23.099 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1586.665 E(kin)=756.308 temperature=943.225 | | Etotal =830.357 grad(E)=63.794 E(BOND)=263.448 E(ANGL)=391.079 | | E(IMPR)=86.709 E(VDW )=39.803 E(CDIH)=31.984 E(NOE )=17.334 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1598.827 E(kin)=765.473 temperature=954.655 | | Etotal =833.355 grad(E)=60.893 E(BOND)=244.780 E(ANGL)=399.589 | | E(IMPR)=75.504 E(VDW )=41.197 E(CDIH)=41.462 E(NOE )=30.824 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1644.298 E(kin)=767.032 temperature=956.599 | | Etotal =877.266 grad(E)=63.661 E(BOND)=274.173 E(ANGL)=380.307 | | E(IMPR)=85.639 E(VDW )=40.668 E(CDIH)=39.587 E(NOE )=56.892 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1672.662 E(kin)=790.563 temperature=985.947 | | Etotal =882.099 grad(E)=61.192 E(BOND)=238.988 E(ANGL)=413.162 | | E(IMPR)=88.385 E(VDW )=39.377 E(CDIH)=35.402 E(NOE )=66.785 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1689.562 E(kin)=778.365 temperature=970.734 | | Etotal =911.196 grad(E)=65.439 E(BOND)=277.664 E(ANGL)=387.015 | | E(IMPR)=94.350 E(VDW )=38.348 E(CDIH)=44.438 E(NOE )=69.383 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1691.455 E(kin)=793.660 temperature=989.809 | | Etotal =897.795 grad(E)=63.698 E(BOND)=271.861 E(ANGL)=390.992 | | E(IMPR)=83.615 E(VDW )=36.963 E(CDIH)=40.651 E(NOE )=73.713 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1688.623 E(kin)=798.063 temperature=995.300 | | Etotal =890.560 grad(E)=65.271 E(BOND)=242.805 E(ANGL)=420.073 | | E(IMPR)=90.906 E(VDW )=34.423 E(CDIH)=46.594 E(NOE )=55.759 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1687.260 E(kin)=845.245 temperature=1054.143 | | Etotal =842.015 grad(E)=61.874 E(BOND)=238.234 E(ANGL)=396.847 | | E(IMPR)=74.344 E(VDW )=33.222 E(CDIH)=55.835 E(NOE )=43.534 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1640.092 E(kin)=770.104 temperature=960.431 | | Etotal =869.988 grad(E)=62.676 E(BOND)=274.087 E(ANGL)=393.506 | | E(IMPR)=87.103 E(VDW )=30.059 E(CDIH)=60.151 E(NOE )=25.082 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1636.893 E(kin)=798.963 temperature=996.423 | | Etotal =837.930 grad(E)=64.263 E(BOND)=255.489 E(ANGL)=363.583 | | E(IMPR)=126.742 E(VDW )=29.421 E(CDIH)=49.285 E(NOE )=13.410 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1647.187 E(kin)=778.198 temperature=970.525 | | Etotal =868.989 grad(E)=63.825 E(BOND)=245.426 E(ANGL)=430.349 | | E(IMPR)=90.993 E(VDW )=30.312 E(CDIH)=47.698 E(NOE )=24.212 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1633.677 E(kin)=810.980 temperature=1011.410 | | Etotal =822.697 grad(E)=63.902 E(BOND)=238.159 E(ANGL)=387.815 | | E(IMPR)=81.515 E(VDW )=31.808 E(CDIH)=46.775 E(NOE )=36.626 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1631.405 E(kin)=797.566 temperature=994.680 | | Etotal =833.839 grad(E)=62.083 E(BOND)=257.642 E(ANGL)=392.010 | | E(IMPR)=83.003 E(VDW )=33.229 E(CDIH)=45.312 E(NOE )=22.642 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1586.976 E(kin)=769.969 temperature=960.263 | | Etotal =817.007 grad(E)=63.231 E(BOND)=223.367 E(ANGL)=420.760 | | E(IMPR)=69.961 E(VDW )=35.073 E(CDIH)=42.451 E(NOE )=25.395 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1600.373 E(kin)=782.979 temperature=976.488 | | Etotal =817.395 grad(E)=61.632 E(BOND)=242.768 E(ANGL)=402.712 | | E(IMPR)=67.174 E(VDW )=37.100 E(CDIH)=41.680 E(NOE )=25.961 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1608.039 E(kin)=791.443 temperature=987.044 | | Etotal =816.597 grad(E)=62.995 E(BOND)=260.131 E(ANGL)=380.185 | | E(IMPR)=72.463 E(VDW )=37.307 E(CDIH)=44.836 E(NOE )=21.675 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1604.784 E(kin)=840.651 temperature=1048.413 | | Etotal =764.133 grad(E)=61.729 E(BOND)=216.169 E(ANGL)=364.581 | | E(IMPR)=74.684 E(VDW )=37.290 E(CDIH)=46.496 E(NOE )=24.913 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1598.297 E(kin)=758.274 temperature=945.677 | | Etotal =840.024 grad(E)=65.818 E(BOND)=283.176 E(ANGL)=388.340 | | E(IMPR)=65.579 E(VDW )=36.079 E(CDIH)=47.492 E(NOE )=19.358 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1633.916 E(kin)=749.870 temperature=935.196 | | Etotal =884.047 grad(E)=63.828 E(BOND)=274.913 E(ANGL)=433.824 | | E(IMPR)=79.049 E(VDW )=38.179 E(CDIH)=40.056 E(NOE )=18.026 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1594.645 E(kin)=777.388 temperature=969.516 | | Etotal =817.257 grad(E)=65.215 E(BOND)=253.625 E(ANGL)=391.851 | | E(IMPR)=75.954 E(VDW )=36.564 E(CDIH)=26.860 E(NOE )=32.403 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1600.474 E(kin)=848.055 temperature=1057.648 | | Etotal =752.418 grad(E)=61.405 E(BOND)=202.595 E(ANGL)=378.104 | | E(IMPR)=77.461 E(VDW )=37.034 E(CDIH)=31.264 E(NOE )=25.961 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1604.453 E(kin)=808.521 temperature=1008.343 | | Etotal =795.932 grad(E)=61.229 E(BOND)=227.557 E(ANGL)=395.774 | | E(IMPR)=90.754 E(VDW )=33.337 E(CDIH)=27.197 E(NOE )=21.313 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1582.231 E(kin)=789.641 temperature=984.797 | | Etotal =792.590 grad(E)=63.840 E(BOND)=256.066 E(ANGL)=353.828 | | E(IMPR)=96.127 E(VDW )=30.350 E(CDIH)=28.341 E(NOE )=27.877 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1581.699 E(kin)=811.870 temperature=1012.519 | | Etotal =769.829 grad(E)=61.416 E(BOND)=265.771 E(ANGL)=351.455 | | E(IMPR)=70.305 E(VDW )=25.690 E(CDIH)=28.639 E(NOE )=27.970 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1550.278 E(kin)=822.168 temperature=1025.363 | | Etotal =728.110 grad(E)=62.417 E(BOND)=243.660 E(ANGL)=344.851 | | E(IMPR)=70.285 E(VDW )=21.167 E(CDIH)=26.528 E(NOE )=21.620 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1536.723 E(kin)=794.734 temperature=991.149 | | Etotal =741.988 grad(E)=62.323 E(BOND)=248.399 E(ANGL)=343.092 | | E(IMPR)=87.157 E(VDW )=19.620 E(CDIH)=22.880 E(NOE )=20.840 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1551.286 E(kin)=803.406 temperature=1001.964 | | Etotal =747.880 grad(E)=63.909 E(BOND)=243.314 E(ANGL)=361.395 | | E(IMPR)=70.714 E(VDW )=18.797 E(CDIH)=25.221 E(NOE )=28.439 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1566.358 E(kin)=776.380 temperature=968.258 | | Etotal =789.978 grad(E)=62.450 E(BOND)=253.827 E(ANGL)=375.025 | | E(IMPR)=68.978 E(VDW )=18.840 E(CDIH)=34.979 E(NOE )=38.329 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1577.994 E(kin)=804.179 temperature=1002.928 | | Etotal =773.815 grad(E)=62.028 E(BOND)=222.849 E(ANGL)=380.405 | | E(IMPR)=96.150 E(VDW )=19.038 E(CDIH)=27.689 E(NOE )=27.683 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1580.450 E(kin)=786.142 temperature=980.433 | | Etotal =794.308 grad(E)=63.708 E(BOND)=260.037 E(ANGL)=355.247 | | E(IMPR)=111.240 E(VDW )=17.786 E(CDIH)=25.123 E(NOE )=24.876 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1590.532 E(kin)=790.029 temperature=985.280 | | Etotal =800.503 grad(E)=62.294 E(BOND)=231.414 E(ANGL)=372.133 | | E(IMPR)=119.714 E(VDW )=18.509 E(CDIH)=23.078 E(NOE )=35.656 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1617.433 E(kin)=796.490 temperature=993.338 | | Etotal =820.943 grad(E)=62.069 E(BOND)=238.361 E(ANGL)=401.606 | | E(IMPR)=102.389 E(VDW )=19.518 E(CDIH)=27.023 E(NOE )=32.045 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1623.637 E(kin)=775.129 temperature=966.698 | | Etotal =848.508 grad(E)=65.648 E(BOND)=269.705 E(ANGL)=400.286 | | E(IMPR)=76.512 E(VDW )=20.206 E(CDIH)=44.726 E(NOE )=37.073 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1612.670 E(kin)=820.907 temperature=1023.790 | | Etotal =791.763 grad(E)=64.234 E(BOND)=201.912 E(ANGL)=414.783 | | E(IMPR)=90.871 E(VDW )=22.427 E(CDIH)=46.077 E(NOE )=15.693 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1630.430 E(kin)=813.191 temperature=1014.167 | | Etotal =817.239 grad(E)=65.687 E(BOND)=239.598 E(ANGL)=381.686 | | E(IMPR)=95.949 E(VDW )=23.139 E(CDIH)=50.592 E(NOE )=26.274 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1595.552 E(kin)=810.512 temperature=1010.826 | | Etotal =785.040 grad(E)=61.979 E(BOND)=242.379 E(ANGL)=355.951 | | E(IMPR)=101.392 E(VDW )=22.132 E(CDIH)=48.788 E(NOE )=14.398 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1579.608 E(kin)=822.029 temperature=1025.189 | | Etotal =757.579 grad(E)=61.618 E(BOND)=232.840 E(ANGL)=334.038 | | E(IMPR)=81.153 E(VDW )=23.597 E(CDIH)=54.079 E(NOE )=31.872 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1617.795 E(kin)=808.134 temperature=1007.861 | | Etotal =809.660 grad(E)=61.738 E(BOND)=232.128 E(ANGL)=380.454 | | E(IMPR)=87.695 E(VDW )=24.010 E(CDIH)=57.701 E(NOE )=27.672 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1606.040 E(kin)=812.453 temperature=1013.247 | | Etotal =793.587 grad(E)=62.752 E(BOND)=235.581 E(ANGL)=397.673 | | E(IMPR)=84.250 E(VDW )=24.577 E(CDIH)=44.829 E(NOE )=6.676 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1584.527 E(kin)=814.416 temperature=1015.695 | | Etotal =770.111 grad(E)=61.545 E(BOND)=241.463 E(ANGL)=371.604 | | E(IMPR)=87.668 E(VDW )=23.075 E(CDIH)=28.966 E(NOE )=17.334 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1567.543 E(kin)=810.484 temperature=1010.791 | | Etotal =757.059 grad(E)=60.195 E(BOND)=221.733 E(ANGL)=372.040 | | E(IMPR)=88.901 E(VDW )=21.924 E(CDIH)=24.350 E(NOE )=28.111 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1581.408 E(kin)=829.082 temperature=1033.985 | | Etotal =752.327 grad(E)=62.969 E(BOND)=226.479 E(ANGL)=370.573 | | E(IMPR)=82.274 E(VDW )=23.258 E(CDIH)=25.957 E(NOE )=23.786 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1636.429 E(kin)=801.335 temperature=999.380 | | Etotal =835.095 grad(E)=64.786 E(BOND)=270.376 E(ANGL)=395.370 | | E(IMPR)=87.471 E(VDW )=25.230 E(CDIH)=26.550 E(NOE )=30.098 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1619.485 E(kin)=779.013 temperature=971.542 | | Etotal =840.472 grad(E)=65.025 E(BOND)=280.254 E(ANGL)=380.504 | | E(IMPR)=82.680 E(VDW )=23.869 E(CDIH)=26.171 E(NOE )=46.995 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1641.807 E(kin)=804.364 temperature=1003.158 | | Etotal =837.443 grad(E)=66.114 E(BOND)=262.502 E(ANGL)=381.047 | | E(IMPR)=108.527 E(VDW )=25.277 E(CDIH)=20.976 E(NOE )=39.114 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1665.574 E(kin)=795.102 temperature=991.607 | | Etotal =870.472 grad(E)=66.652 E(BOND)=295.464 E(ANGL)=404.787 | | E(IMPR)=87.105 E(VDW )=25.199 E(CDIH)=18.394 E(NOE )=39.524 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1620.909 E(kin)=829.461 temperature=1034.457 | | Etotal =791.449 grad(E)=63.958 E(BOND)=234.245 E(ANGL)=378.342 | | E(IMPR)=98.280 E(VDW )=24.144 E(CDIH)=27.686 E(NOE )=28.752 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1622.425 E(kin)=808.636 temperature=1008.486 | | Etotal =813.789 grad(E)=63.720 E(BOND)=233.192 E(ANGL)=409.918 | | E(IMPR)=72.301 E(VDW )=24.903 E(CDIH)=44.499 E(NOE )=28.978 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1623.895 E(kin)=781.993 temperature=975.258 | | Etotal =841.902 grad(E)=65.300 E(BOND)=258.402 E(ANGL)=413.809 | | E(IMPR)=88.621 E(VDW )=27.252 E(CDIH)=36.740 E(NOE )=17.078 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1616.838 E(kin)=829.104 temperature=1034.013 | | Etotal =787.734 grad(E)=65.119 E(BOND)=250.632 E(ANGL)=359.972 | | E(IMPR)=91.453 E(VDW )=27.776 E(CDIH)=37.889 E(NOE )=20.012 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1616.112 E(kin)=815.399 temperature=1016.920 | | Etotal =800.713 grad(E)=61.449 E(BOND)=249.662 E(ANGL)=366.301 | | E(IMPR)=95.836 E(VDW )=26.668 E(CDIH)=42.736 E(NOE )=19.510 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1594.565 E(kin)=791.583 temperature=987.218 | | Etotal =802.982 grad(E)=65.735 E(BOND)=255.696 E(ANGL)=397.557 | | E(IMPR)=81.057 E(VDW )=23.215 E(CDIH)=26.565 E(NOE )=18.892 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1596.508 E(kin)=788.013 temperature=982.766 | | Etotal =808.495 grad(E)=63.257 E(BOND)=274.744 E(ANGL)=379.004 | | E(IMPR)=88.269 E(VDW )=21.331 E(CDIH)=27.424 E(NOE )=17.723 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1586.253 E(kin)=805.075 temperature=1004.045 | | Etotal =781.178 grad(E)=64.444 E(BOND)=253.221 E(ANGL)=360.731 | | E(IMPR)=99.719 E(VDW )=19.706 E(CDIH)=30.392 E(NOE )=17.409 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1586.344 E(kin)=814.172 temperature=1015.391 | | Etotal =772.172 grad(E)=63.693 E(BOND)=250.074 E(ANGL)=358.268 | | E(IMPR)=98.545 E(VDW )=18.760 E(CDIH)=22.847 E(NOE )=23.679 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1608.908 E(kin)=798.467 temperature=995.804 | | Etotal =810.441 grad(E)=64.757 E(BOND)=276.253 E(ANGL)=391.180 | | E(IMPR)=90.734 E(VDW )=17.574 E(CDIH)=19.931 E(NOE )=14.770 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1622.505 E(kin)=768.576 temperature=958.525 | | Etotal =853.930 grad(E)=67.365 E(BOND)=264.513 E(ANGL)=410.942 | | E(IMPR)=107.139 E(VDW )=16.491 E(CDIH)=20.446 E(NOE )=34.398 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1585.661 E(kin)=780.747 temperature=973.705 | | Etotal =804.914 grad(E)=63.258 E(BOND)=255.199 E(ANGL)=384.414 | | E(IMPR)=99.531 E(VDW )=15.923 E(CDIH)=18.660 E(NOE )=31.188 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1634.948 E(kin)=808.232 temperature=1007.982 | | Etotal =826.716 grad(E)=66.921 E(BOND)=259.005 E(ANGL)=415.826 | | E(IMPR)=85.901 E(VDW )=16.386 E(CDIH)=26.308 E(NOE )=23.289 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1609.464 E(kin)=789.503 temperature=984.625 | | Etotal =819.961 grad(E)=65.049 E(BOND)=281.325 E(ANGL)=382.113 | | E(IMPR)=98.617 E(VDW )=16.286 E(CDIH)=15.826 E(NOE )=25.794 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1617.488 E(kin)=823.578 temperature=1027.121 | | Etotal =793.911 grad(E)=65.453 E(BOND)=233.804 E(ANGL)=398.113 | | E(IMPR)=92.237 E(VDW )=16.691 E(CDIH)=15.191 E(NOE )=37.874 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1592.102 E(kin)=807.865 temperature=1007.525 | | Etotal =784.237 grad(E)=65.719 E(BOND)=264.262 E(ANGL)=380.492 | | E(IMPR)=81.677 E(VDW )=16.570 E(CDIH)=10.765 E(NOE )=30.472 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1581.971 E(kin)=817.864 temperature=1019.995 | | Etotal =764.107 grad(E)=65.354 E(BOND)=265.926 E(ANGL)=374.030 | | E(IMPR)=72.982 E(VDW )=16.511 E(CDIH)=10.074 E(NOE )=24.585 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1602.014 E(kin)=801.677 temperature=999.807 | | Etotal =800.337 grad(E)=63.910 E(BOND)=261.071 E(ANGL)=388.050 | | E(IMPR)=71.192 E(VDW )=17.486 E(CDIH)=16.228 E(NOE )=46.312 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1614.582 E(kin)=770.125 temperature=960.458 | | Etotal =844.457 grad(E)=65.538 E(BOND)=288.424 E(ANGL)=409.992 | | E(IMPR)=87.636 E(VDW )=21.121 E(CDIH)=17.224 E(NOE )=20.060 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1610.416 E(kin)=812.517 temperature=1013.326 | | Etotal =797.900 grad(E)=64.535 E(BOND)=256.382 E(ANGL)=380.157 | | E(IMPR)=83.461 E(VDW )=24.719 E(CDIH)=18.236 E(NOE )=34.945 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1629.877 E(kin)=777.716 temperature=969.924 | | Etotal =852.161 grad(E)=65.535 E(BOND)=281.241 E(ANGL)=402.383 | | E(IMPR)=93.182 E(VDW )=27.157 E(CDIH)=17.985 E(NOE )=30.214 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1610.707 E(kin)=825.821 temperature=1029.919 | | Etotal =784.885 grad(E)=65.899 E(BOND)=254.504 E(ANGL)=409.687 | | E(IMPR)=59.493 E(VDW )=28.318 E(CDIH)=20.341 E(NOE )=12.542 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1628.610 E(kin)=798.874 temperature=996.311 | | Etotal =829.736 grad(E)=68.157 E(BOND)=273.052 E(ANGL)=400.363 | | E(IMPR)=81.452 E(VDW )=24.754 E(CDIH)=39.629 E(NOE )=10.487 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1657.097 E(kin)=849.562 temperature=1059.526 | | Etotal =807.535 grad(E)=65.542 E(BOND)=258.781 E(ANGL)=364.744 | | E(IMPR)=95.483 E(VDW )=22.458 E(CDIH)=47.192 E(NOE )=18.877 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1651.205 E(kin)=816.430 temperature=1018.206 | | Etotal =834.775 grad(E)=67.757 E(BOND)=279.222 E(ANGL)=404.384 | | E(IMPR)=75.914 E(VDW )=21.797 E(CDIH)=27.163 E(NOE )=26.294 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1630.787 E(kin)=828.459 temperature=1033.209 | | Etotal =802.327 grad(E)=65.381 E(BOND)=290.814 E(ANGL)=360.233 | | E(IMPR)=80.805 E(VDW )=22.022 E(CDIH)=19.343 E(NOE )=29.111 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1615.212 E(kin)=772.526 temperature=963.452 | | Etotal =842.686 grad(E)=68.380 E(BOND)=305.214 E(ANGL)=387.700 | | E(IMPR)=82.393 E(VDW )=19.584 E(CDIH)=18.774 E(NOE )=29.020 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1590.351 E(kin)=784.582 temperature=978.487 | | Etotal =805.769 grad(E)=68.680 E(BOND)=290.689 E(ANGL)=391.995 | | E(IMPR)=61.225 E(VDW )=18.981 E(CDIH)=18.893 E(NOE )=23.986 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1572.517 E(kin)=804.832 temperature=1003.742 | | Etotal =767.686 grad(E)=66.070 E(BOND)=259.494 E(ANGL)=389.751 | | E(IMPR)=67.787 E(VDW )=18.112 E(CDIH)=19.344 E(NOE )=13.198 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1606.419 E(kin)=851.069 temperature=1061.407 | | Etotal =755.349 grad(E)=62.838 E(BOND)=226.036 E(ANGL)=371.925 | | E(IMPR)=94.595 E(VDW )=18.944 E(CDIH)=24.828 E(NOE )=19.022 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1578.508 E(kin)=835.031 temperature=1041.404 | | Etotal =743.477 grad(E)=64.536 E(BOND)=244.474 E(ANGL)=378.990 | | E(IMPR)=73.117 E(VDW )=19.881 E(CDIH)=21.851 E(NOE )=5.164 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1568.184 E(kin)=752.509 temperature=938.487 | | Etotal =815.676 grad(E)=67.988 E(BOND)=300.674 E(ANGL)=378.210 | | E(IMPR)=76.931 E(VDW )=19.584 E(CDIH)=28.844 E(NOE )=11.432 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1594.022 E(kin)=794.088 temperature=990.343 | | Etotal =799.934 grad(E)=66.520 E(BOND)=283.195 E(ANGL)=373.956 | | E(IMPR)=84.336 E(VDW )=20.810 E(CDIH)=24.056 E(NOE )=13.582 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1572.889 E(kin)=805.334 temperature=1004.368 | | Etotal =767.555 grad(E)=66.158 E(BOND)=233.899 E(ANGL)=392.820 | | E(IMPR)=81.615 E(VDW )=23.697 E(CDIH)=23.623 E(NOE )=11.901 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1603.620 E(kin)=840.380 temperature=1048.076 | | Etotal =763.240 grad(E)=63.436 E(BOND)=251.109 E(ANGL)=372.073 | | E(IMPR)=79.938 E(VDW )=26.623 E(CDIH)=18.868 E(NOE )=14.629 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1635.389 E(kin)=820.226 temperature=1022.941 | | Etotal =815.162 grad(E)=64.891 E(BOND)=240.988 E(ANGL)=400.864 | | E(IMPR)=102.608 E(VDW )=26.834 E(CDIH)=21.714 E(NOE )=22.153 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1601.427 E(kin)=818.709 temperature=1021.048 | | Etotal =782.719 grad(E)=67.599 E(BOND)=264.686 E(ANGL)=369.587 | | E(IMPR)=75.378 E(VDW )=27.591 E(CDIH)=22.118 E(NOE )=23.359 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1601.741 E(kin)=796.906 temperature=993.857 | | Etotal =804.834 grad(E)=67.676 E(BOND)=271.227 E(ANGL)=363.498 | | E(IMPR)=85.404 E(VDW )=27.828 E(CDIH)=26.796 E(NOE )=30.081 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1599.796 E(kin)=800.177 temperature=997.936 | | Etotal =799.619 grad(E)=64.674 E(BOND)=266.685 E(ANGL)=371.294 | | E(IMPR)=79.138 E(VDW )=26.106 E(CDIH)=37.554 E(NOE )=18.843 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1600.031 E(kin)=822.669 temperature=1025.988 | | Etotal =777.362 grad(E)=64.687 E(BOND)=266.558 E(ANGL)=359.758 | | E(IMPR)=90.412 E(VDW )=23.342 E(CDIH)=22.190 E(NOE )=15.102 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1607.923 E(kin)=827.506 temperature=1032.020 | | Etotal =780.417 grad(E)=65.867 E(BOND)=272.843 E(ANGL)=367.391 | | E(IMPR)=81.598 E(VDW )=20.072 E(CDIH)=27.451 E(NOE )=11.062 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1595.355 E(kin)=807.887 temperature=1007.552 | | Etotal =787.468 grad(E)=64.423 E(BOND)=274.591 E(ANGL)=349.801 | | E(IMPR)=110.111 E(VDW )=19.911 E(CDIH)=20.303 E(NOE )=12.751 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1600.086 E(kin)=791.927 temperature=987.647 | | Etotal =808.159 grad(E)=66.684 E(BOND)=273.410 E(ANGL)=392.838 | | E(IMPR)=88.194 E(VDW )=19.687 E(CDIH)=19.412 E(NOE )=14.618 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1596.673 E(kin)=801.590 temperature=999.699 | | Etotal =795.082 grad(E)=64.465 E(BOND)=243.951 E(ANGL)=380.930 | | E(IMPR)=99.338 E(VDW )=18.957 E(CDIH)=20.514 E(NOE )=31.393 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1611.937 E(kin)=836.349 temperature=1043.049 | | Etotal =775.588 grad(E)=63.756 E(BOND)=275.231 E(ANGL)=355.378 | | E(IMPR)=79.082 E(VDW )=20.295 E(CDIH)=24.516 E(NOE )=21.086 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1613.932 E(kin)=828.826 temperature=1033.666 | | Etotal =785.105 grad(E)=63.908 E(BOND)=261.490 E(ANGL)=393.128 | | E(IMPR)=69.815 E(VDW )=22.442 E(CDIH)=16.095 E(NOE )=22.135 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1626.076 E(kin)=848.696 temperature=1058.446 | | Etotal =777.380 grad(E)=64.225 E(BOND)=255.684 E(ANGL)=374.581 | | E(IMPR)=80.068 E(VDW )=21.101 E(CDIH)=18.237 E(NOE )=27.711 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1619.976 E(kin)=759.483 temperature=947.185 | | Etotal =860.493 grad(E)=65.848 E(BOND)=252.027 E(ANGL)=453.768 | | E(IMPR)=78.521 E(VDW )=20.505 E(CDIH)=31.553 E(NOE )=24.119 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1634.906 E(kin)=775.905 temperature=967.666 | | Etotal =859.001 grad(E)=68.285 E(BOND)=305.021 E(ANGL)=409.507 | | E(IMPR)=93.827 E(VDW )=19.287 E(CDIH)=21.547 E(NOE )=9.812 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1615.762 E(kin)=835.256 temperature=1041.686 | | Etotal =780.505 grad(E)=65.819 E(BOND)=287.195 E(ANGL)=363.029 | | E(IMPR)=70.831 E(VDW )=18.797 E(CDIH)=16.731 E(NOE )=23.923 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1629.705 E(kin)=801.974 temperature=1000.178 | | Etotal =827.731 grad(E)=69.090 E(BOND)=310.412 E(ANGL)=384.726 | | E(IMPR)=71.260 E(VDW )=18.350 E(CDIH)=19.243 E(NOE )=23.741 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1599.134 E(kin)=786.838 temperature=981.300 | | Etotal =812.297 grad(E)=65.983 E(BOND)=278.597 E(ANGL)=378.790 | | E(IMPR)=85.293 E(VDW )=18.247 E(CDIH)=25.171 E(NOE )=26.200 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1609.087 E(kin)=806.614 temperature=1005.964 | | Etotal =802.474 grad(E)=67.015 E(BOND)=288.022 E(ANGL)=348.840 | | E(IMPR)=96.936 E(VDW )=18.138 E(CDIH)=29.605 E(NOE )=20.933 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1621.350 E(kin)=751.559 temperature=937.303 | | Etotal =869.791 grad(E)=69.410 E(BOND)=288.759 E(ANGL)=418.909 | | E(IMPR)=75.014 E(VDW )=21.077 E(CDIH)=34.632 E(NOE )=31.400 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1616.963 E(kin)=778.218 temperature=970.550 | | Etotal =838.745 grad(E)=66.722 E(BOND)=277.808 E(ANGL)=427.992 | | E(IMPR)=69.954 E(VDW )=22.089 E(CDIH)=30.045 E(NOE )=10.857 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1602.864 E(kin)=828.208 temperature=1032.895 | | Etotal =774.657 grad(E)=64.443 E(BOND)=242.923 E(ANGL)=389.594 | | E(IMPR)=70.049 E(VDW )=21.272 E(CDIH)=37.674 E(NOE )=13.144 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1675.587 E(kin)=791.624 temperature=987.269 | | Etotal =883.963 grad(E)=69.345 E(BOND)=289.101 E(ANGL)=418.085 | | E(IMPR)=101.175 E(VDW )=23.672 E(CDIH)=33.568 E(NOE )=18.363 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1652.342 E(kin)=872.321 temperature=1087.911 | | Etotal =780.020 grad(E)=63.832 E(BOND)=284.660 E(ANGL)=342.098 | | E(IMPR)=69.197 E(VDW )=24.502 E(CDIH)=27.287 E(NOE )=32.276 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1667.342 E(kin)=781.154 temperature=974.212 | | Etotal =886.188 grad(E)=70.245 E(BOND)=312.861 E(ANGL)=403.368 | | E(IMPR)=82.830 E(VDW )=23.353 E(CDIH)=33.823 E(NOE )=29.953 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1626.944 E(kin)=838.194 temperature=1045.350 | | Etotal =788.750 grad(E)=63.957 E(BOND)=244.642 E(ANGL)=405.315 | | E(IMPR)=75.708 E(VDW )=25.849 E(CDIH)=22.457 E(NOE )=14.778 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1645.620 E(kin)=803.483 temperature=1002.060 | | Etotal =842.136 grad(E)=67.485 E(BOND)=288.713 E(ANGL)=398.800 | | E(IMPR)=81.633 E(VDW )=26.719 E(CDIH)=31.747 E(NOE )=14.524 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1662.400 E(kin)=830.811 temperature=1036.141 | | Etotal =831.589 grad(E)=66.375 E(BOND)=278.492 E(ANGL)=395.990 | | E(IMPR)=76.840 E(VDW )=26.682 E(CDIH)=29.803 E(NOE )=23.782 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1647.162 E(kin)=781.316 temperature=974.414 | | Etotal =865.846 grad(E)=69.773 E(BOND)=307.159 E(ANGL)=399.049 | | E(IMPR)=78.799 E(VDW )=27.888 E(CDIH)=26.401 E(NOE )=26.549 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1593.890 E(kin)=828.060 temperature=1032.711 | | Etotal =765.830 grad(E)=65.274 E(BOND)=283.157 E(ANGL)=358.146 | | E(IMPR)=57.759 E(VDW )=26.516 E(CDIH)=24.673 E(NOE )=15.579 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1612.871 E(kin)=831.442 temperature=1036.929 | | Etotal =781.428 grad(E)=64.795 E(BOND)=270.526 E(ANGL)=357.486 | | E(IMPR)=80.817 E(VDW )=27.571 E(CDIH)=27.110 E(NOE )=17.918 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1597.467 E(kin)=811.816 temperature=1012.452 | | Etotal =785.651 grad(E)=65.654 E(BOND)=259.242 E(ANGL)=378.460 | | E(IMPR)=81.394 E(VDW )=26.325 E(CDIH)=21.109 E(NOE )=19.121 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1616.947 E(kin)=840.607 temperature=1048.358 | | Etotal =776.341 grad(E)=63.062 E(BOND)=245.570 E(ANGL)=385.791 | | E(IMPR)=64.667 E(VDW )=25.561 E(CDIH)=33.656 E(NOE )=21.095 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1655.798 E(kin)=820.534 temperature=1023.325 | | Etotal =835.264 grad(E)=69.417 E(BOND)=284.985 E(ANGL)=370.727 | | E(IMPR)=96.457 E(VDW )=24.964 E(CDIH)=30.565 E(NOE )=27.566 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1640.777 E(kin)=855.161 temperature=1066.509 | | Etotal =785.616 grad(E)=64.921 E(BOND)=234.535 E(ANGL)=420.560 | | E(IMPR)=59.713 E(VDW )=22.689 E(CDIH)=24.404 E(NOE )=23.716 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1628.908 E(kin)=784.379 temperature=978.234 | | Etotal =844.529 grad(E)=70.416 E(BOND)=316.103 E(ANGL)=391.943 | | E(IMPR)=78.134 E(VDW )=21.048 E(CDIH)=19.970 E(NOE )=17.332 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1601.153 E(kin)=784.231 temperature=978.050 | | Etotal =816.921 grad(E)=66.493 E(BOND)=267.140 E(ANGL)=407.067 | | E(IMPR)=75.183 E(VDW )=21.826 E(CDIH)=22.598 E(NOE )=23.108 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1596.614 E(kin)=798.220 temperature=995.496 | | Etotal =798.394 grad(E)=66.464 E(BOND)=245.822 E(ANGL)=386.768 | | E(IMPR)=80.622 E(VDW )=20.195 E(CDIH)=33.435 E(NOE )=31.553 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1636.706 E(kin)=828.170 temperature=1032.848 | | Etotal =808.536 grad(E)=64.620 E(BOND)=262.594 E(ANGL)=392.009 | | E(IMPR)=86.138 E(VDW )=20.031 E(CDIH)=26.126 E(NOE )=21.637 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1631.365 E(kin)=769.627 temperature=959.836 | | Etotal =861.738 grad(E)=68.181 E(BOND)=263.760 E(ANGL)=438.393 | | E(IMPR)=89.356 E(VDW )=17.685 E(CDIH)=27.043 E(NOE )=25.502 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1621.197 E(kin)=799.776 temperature=997.436 | | Etotal =821.422 grad(E)=68.298 E(BOND)=290.059 E(ANGL)=394.238 | | E(IMPR)=83.962 E(VDW )=16.830 E(CDIH)=25.130 E(NOE )=11.203 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1617.183 E(kin)=779.758 temperature=972.471 | | Etotal =837.425 grad(E)=69.690 E(BOND)=305.296 E(ANGL)=391.014 | | E(IMPR)=86.216 E(VDW )=16.246 E(CDIH)=19.715 E(NOE )=18.938 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1636.293 E(kin)=794.960 temperature=991.430 | | Etotal =841.333 grad(E)=68.518 E(BOND)=289.493 E(ANGL)=404.329 | | E(IMPR)=87.982 E(VDW )=19.289 E(CDIH)=31.162 E(NOE )=9.078 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1655.732 E(kin)=760.138 temperature=948.003 | | Etotal =895.593 grad(E)=71.216 E(BOND)=327.113 E(ANGL)=410.122 | | E(IMPR)=86.814 E(VDW )=22.259 E(CDIH)=30.936 E(NOE )=18.350 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1630.068 E(kin)=782.045 temperature=975.323 | | Etotal =848.024 grad(E)=71.026 E(BOND)=316.756 E(ANGL)=388.943 | | E(IMPR)=78.271 E(VDW )=23.824 E(CDIH)=32.018 E(NOE )=8.212 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1646.335 E(kin)=760.836 temperature=948.873 | | Etotal =885.499 grad(E)=71.587 E(BOND)=294.277 E(ANGL)=427.259 | | E(IMPR)=86.026 E(VDW )=26.744 E(CDIH)=31.190 E(NOE )=20.002 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1613.336 E(kin)=747.788 temperature=932.600 | | Etotal =865.548 grad(E)=69.813 E(BOND)=282.708 E(ANGL)=441.747 | | E(IMPR)=80.608 E(VDW )=26.345 E(CDIH)=25.953 E(NOE )=8.187 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1623.327 E(kin)=769.181 temperature=959.280 | | Etotal =854.146 grad(E)=68.895 E(BOND)=303.291 E(ANGL)=409.811 | | E(IMPR)=67.027 E(VDW )=26.612 E(CDIH)=32.270 E(NOE )=15.136 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1632.180 E(kin)=780.549 temperature=973.457 | | Etotal =851.632 grad(E)=68.974 E(BOND)=294.859 E(ANGL)=401.902 | | E(IMPR)=82.081 E(VDW )=24.867 E(CDIH)=26.702 E(NOE )=21.220 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1632.821 E(kin)=834.932 temperature=1041.281 | | Etotal =797.889 grad(E)=66.202 E(BOND)=273.279 E(ANGL)=328.739 | | E(IMPR)=120.505 E(VDW )=25.243 E(CDIH)=22.852 E(NOE )=27.270 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1606.400 E(kin)=809.731 temperature=1009.852 | | Etotal =796.668 grad(E)=65.223 E(BOND)=286.862 E(ANGL)=347.754 | | E(IMPR)=97.902 E(VDW )=25.678 E(CDIH)=23.248 E(NOE )=15.225 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1611.944 E(kin)=806.404 temperature=1005.702 | | Etotal =805.540 grad(E)=67.496 E(BOND)=259.793 E(ANGL)=409.307 | | E(IMPR)=69.632 E(VDW )=27.245 E(CDIH)=20.436 E(NOE )=19.128 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1632.169 E(kin)=777.419 temperature=969.554 | | Etotal =854.750 grad(E)=68.226 E(BOND)=290.453 E(ANGL)=426.264 | | E(IMPR)=66.940 E(VDW )=27.319 E(CDIH)=26.084 E(NOE )=17.690 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1610.342 E(kin)=769.012 temperature=959.069 | | Etotal =841.330 grad(E)=68.551 E(BOND)=287.137 E(ANGL)=385.519 | | E(IMPR)=88.807 E(VDW )=25.565 E(CDIH)=24.940 E(NOE )=29.363 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1609.003 E(kin)=836.275 temperature=1042.956 | | Etotal =772.728 grad(E)=66.773 E(BOND)=272.622 E(ANGL)=370.100 | | E(IMPR)=71.404 E(VDW )=26.303 E(CDIH)=19.745 E(NOE )=12.553 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1629.635 E(kin)=752.016 temperature=937.872 | | Etotal =877.619 grad(E)=68.646 E(BOND)=283.931 E(ANGL)=425.039 | | E(IMPR)=96.072 E(VDW )=25.745 E(CDIH)=23.887 E(NOE )=22.945 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1645.031 E(kin)=793.744 temperature=989.914 | | Etotal =851.287 grad(E)=68.718 E(BOND)=297.248 E(ANGL)=414.932 | | E(IMPR)=71.910 E(VDW )=26.108 E(CDIH)=23.780 E(NOE )=17.310 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1641.108 E(kin)=794.160 temperature=990.432 | | Etotal =846.948 grad(E)=68.127 E(BOND)=299.947 E(ANGL)=377.415 | | E(IMPR)=89.980 E(VDW )=24.530 E(CDIH)=23.396 E(NOE )=31.681 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1622.956 E(kin)=833.377 temperature=1039.342 | | Etotal =789.579 grad(E)=66.998 E(BOND)=298.450 E(ANGL)=340.232 | | E(IMPR)=75.647 E(VDW )=22.500 E(CDIH)=23.260 E(NOE )=29.489 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1642.517 E(kin)=807.401 temperature=1006.946 | | Etotal =835.116 grad(E)=69.672 E(BOND)=285.077 E(ANGL)=389.079 | | E(IMPR)=87.071 E(VDW )=23.270 E(CDIH)=28.899 E(NOE )=21.721 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1635.599 E(kin)=777.261 temperature=969.356 | | Etotal =858.338 grad(E)=70.161 E(BOND)=290.996 E(ANGL)=411.773 | | E(IMPR)=81.383 E(VDW )=25.098 E(CDIH)=24.178 E(NOE )=24.911 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1639.123 E(kin)=801.678 temperature=999.809 | | Etotal =837.445 grad(E)=65.329 E(BOND)=262.874 E(ANGL)=430.011 | | E(IMPR)=72.124 E(VDW )=28.164 E(CDIH)=23.073 E(NOE )=21.198 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1660.303 E(kin)=781.172 temperature=974.234 | | Etotal =879.131 grad(E)=71.880 E(BOND)=311.228 E(ANGL)=409.723 | | E(IMPR)=78.697 E(VDW )=29.561 E(CDIH)=23.731 E(NOE )=26.191 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1647.575 E(kin)=814.456 temperature=1015.745 | | Etotal =833.119 grad(E)=67.507 E(BOND)=281.151 E(ANGL)=371.419 | | E(IMPR)=98.759 E(VDW )=28.807 E(CDIH)=30.895 E(NOE )=22.088 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1652.859 E(kin)=804.727 temperature=1003.611 | | Etotal =848.132 grad(E)=69.619 E(BOND)=293.796 E(ANGL)=397.498 | | E(IMPR)=79.162 E(VDW )=28.854 E(CDIH)=28.753 E(NOE )=20.069 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1676.738 E(kin)=769.640 temperature=959.853 | | Etotal =907.098 grad(E)=73.869 E(BOND)=334.647 E(ANGL)=431.774 | | E(IMPR)=67.891 E(VDW )=29.982 E(CDIH)=22.151 E(NOE )=20.652 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1647.582 E(kin)=803.051 temperature=1001.521 | | Etotal =844.531 grad(E)=68.244 E(BOND)=267.272 E(ANGL)=415.123 | | E(IMPR)=90.217 E(VDW )=29.056 E(CDIH)=22.936 E(NOE )=19.926 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1643.024 E(kin)=835.311 temperature=1041.754 | | Etotal =807.713 grad(E)=67.264 E(BOND)=286.797 E(ANGL)=379.142 | | E(IMPR)=71.184 E(VDW )=28.075 E(CDIH)=28.899 E(NOE )=13.616 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1645.275 E(kin)=730.141 temperature=910.591 | | Etotal =915.135 grad(E)=75.476 E(BOND)=343.433 E(ANGL)=411.443 | | E(IMPR)=70.648 E(VDW )=25.809 E(CDIH)=36.452 E(NOE )=27.350 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1630.966 E(kin)=773.432 temperature=964.581 | | Etotal =857.534 grad(E)=69.032 E(BOND)=287.555 E(ANGL)=431.719 | | E(IMPR)=78.809 E(VDW )=26.020 E(CDIH)=26.340 E(NOE )=7.091 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1598.388 E(kin)=780.855 temperature=973.839 | | Etotal =817.533 grad(E)=69.870 E(BOND)=281.494 E(ANGL)=385.438 | | E(IMPR)=70.225 E(VDW )=26.244 E(CDIH)=31.522 E(NOE )=22.610 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1621.874 E(kin)=813.811 temperature=1014.940 | | Etotal =808.063 grad(E)=68.021 E(BOND)=298.146 E(ANGL)=371.294 | | E(IMPR)=65.246 E(VDW )=22.579 E(CDIH)=36.263 E(NOE )=14.535 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1615.139 E(kin)=805.185 temperature=1004.182 | | Etotal =809.954 grad(E)=67.840 E(BOND)=293.700 E(ANGL)=373.890 | | E(IMPR)=75.668 E(VDW )=23.797 E(CDIH)=31.760 E(NOE )=11.138 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1623.998 E(kin)=784.041 temperature=977.813 | | Etotal =839.957 grad(E)=69.148 E(BOND)=288.141 E(ANGL)=406.967 | | E(IMPR)=79.020 E(VDW )=23.170 E(CDIH)=29.549 E(NOE )=13.109 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1625.894 E(kin)=823.238 temperature=1026.697 | | Etotal =802.656 grad(E)=69.271 E(BOND)=276.756 E(ANGL)=388.448 | | E(IMPR)=74.088 E(VDW )=19.817 E(CDIH)=29.634 E(NOE )=13.912 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1635.916 E(kin)=739.285 temperature=921.995 | | Etotal =896.631 grad(E)=72.112 E(BOND)=327.596 E(ANGL)=424.066 | | E(IMPR)=74.424 E(VDW )=19.497 E(CDIH)=26.242 E(NOE )=24.805 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1613.859 E(kin)=817.144 temperature=1019.097 | | Etotal =796.715 grad(E)=67.432 E(BOND)=308.073 E(ANGL)=347.321 | | E(IMPR)=72.192 E(VDW )=21.169 E(CDIH)=30.481 E(NOE )=17.480 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1609.155 E(kin)=788.757 temperature=983.694 | | Etotal =820.398 grad(E)=69.356 E(BOND)=282.642 E(ANGL)=386.402 | | E(IMPR)=76.638 E(VDW )=24.759 E(CDIH)=25.155 E(NOE )=24.801 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1625.244 E(kin)=781.918 temperature=975.165 | | Etotal =843.326 grad(E)=69.349 E(BOND)=298.132 E(ANGL)=389.205 | | E(IMPR)=66.184 E(VDW )=26.919 E(CDIH)=39.148 E(NOE )=23.738 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1649.216 E(kin)=777.739 temperature=969.954 | | Etotal =871.477 grad(E)=68.894 E(BOND)=268.320 E(ANGL)=435.503 | | E(IMPR)=76.890 E(VDW )=25.494 E(CDIH)=40.400 E(NOE )=24.870 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1646.920 E(kin)=822.674 temperature=1025.994 | | Etotal =824.245 grad(E)=67.769 E(BOND)=265.692 E(ANGL)=409.172 | | E(IMPR)=72.553 E(VDW )=27.820 E(CDIH)=26.578 E(NOE )=22.430 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1646.632 E(kin)=784.558 temperature=978.457 | | Etotal =862.075 grad(E)=69.088 E(BOND)=316.386 E(ANGL)=395.754 | | E(IMPR)=73.111 E(VDW )=29.329 E(CDIH)=29.834 E(NOE )=17.661 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1645.674 E(kin)=845.643 temperature=1054.639 | | Etotal =800.031 grad(E)=66.517 E(BOND)=285.129 E(ANGL)=347.843 | | E(IMPR)=88.836 E(VDW )=25.845 E(CDIH)=33.079 E(NOE )=19.300 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1667.268 E(kin)=803.614 temperature=1002.223 | | Etotal =863.654 grad(E)=71.829 E(BOND)=325.921 E(ANGL)=376.561 | | E(IMPR)=84.502 E(VDW )=22.991 E(CDIH)=35.274 E(NOE )=18.405 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1633.124 E(kin)=847.000 temperature=1056.331 | | Etotal =786.125 grad(E)=67.928 E(BOND)=281.826 E(ANGL)=339.265 | | E(IMPR)=102.722 E(VDW )=22.716 E(CDIH)=27.152 E(NOE )=12.444 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1618.856 E(kin)=796.864 temperature=993.804 | | Etotal =821.992 grad(E)=70.660 E(BOND)=308.271 E(ANGL)=378.069 | | E(IMPR)=70.299 E(VDW )=22.259 E(CDIH)=32.016 E(NOE )=11.077 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1621.939 E(kin)=778.995 temperature=971.519 | | Etotal =842.945 grad(E)=69.668 E(BOND)=292.596 E(ANGL)=380.593 | | E(IMPR)=101.035 E(VDW )=21.502 E(CDIH)=33.122 E(NOE )=14.096 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1606.378 E(kin)=812.553 temperature=1013.371 | | Etotal =793.825 grad(E)=68.664 E(BOND)=301.980 E(ANGL)=354.256 | | E(IMPR)=61.863 E(VDW )=21.849 E(CDIH)=33.341 E(NOE )=20.535 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1614.472 E(kin)=786.438 temperature=980.802 | | Etotal =828.034 grad(E)=72.138 E(BOND)=325.715 E(ANGL)=364.992 | | E(IMPR)=66.020 E(VDW )=20.971 E(CDIH)=37.729 E(NOE )=12.606 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1612.541 E(kin)=804.150 temperature=1002.891 | | Etotal =808.391 grad(E)=68.498 E(BOND)=265.054 E(ANGL)=397.511 | | E(IMPR)=79.164 E(VDW )=21.386 E(CDIH)=29.514 E(NOE )=15.762 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1624.130 E(kin)=820.573 temperature=1023.374 | | Etotal =803.556 grad(E)=69.960 E(BOND)=291.075 E(ANGL)=361.251 | | E(IMPR)=88.240 E(VDW )=21.144 E(CDIH)=28.217 E(NOE )=13.629 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1614.024 E(kin)=800.300 temperature=998.090 | | Etotal =813.724 grad(E)=70.196 E(BOND)=305.718 E(ANGL)=354.721 | | E(IMPR)=85.562 E(VDW )=21.308 E(CDIH)=26.437 E(NOE )=19.979 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1597.503 E(kin)=774.491 temperature=965.902 | | Etotal =823.012 grad(E)=70.792 E(BOND)=298.439 E(ANGL)=384.929 | | E(IMPR)=76.453 E(VDW )=20.417 E(CDIH)=27.754 E(NOE )=15.021 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1611.383 E(kin)=820.562 temperature=1023.359 | | Etotal =790.821 grad(E)=65.421 E(BOND)=239.668 E(ANGL)=408.449 | | E(IMPR)=70.174 E(VDW )=20.952 E(CDIH)=29.370 E(NOE )=22.210 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1614.106 E(kin)=821.636 temperature=1024.699 | | Etotal =792.469 grad(E)=69.883 E(BOND)=311.533 E(ANGL)=344.956 | | E(IMPR)=61.985 E(VDW )=19.959 E(CDIH)=27.761 E(NOE )=26.276 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1641.314 E(kin)=763.984 temperature=952.799 | | Etotal =877.330 grad(E)=70.018 E(BOND)=287.694 E(ANGL)=409.832 | | E(IMPR)=94.853 E(VDW )=20.824 E(CDIH)=28.868 E(NOE )=35.258 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1650.392 E(kin)=763.605 temperature=952.326 | | Etotal =886.788 grad(E)=72.341 E(BOND)=329.996 E(ANGL)=384.031 | | E(IMPR)=94.546 E(VDW )=21.538 E(CDIH)=29.328 E(NOE )=27.348 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1656.734 E(kin)=854.842 temperature=1066.111 | | Etotal =801.892 grad(E)=69.849 E(BOND)=267.602 E(ANGL)=375.470 | | E(IMPR)=87.820 E(VDW )=20.185 E(CDIH)=27.837 E(NOE )=22.978 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1642.232 E(kin)=771.012 temperature=961.564 | | Etotal =871.219 grad(E)=70.627 E(BOND)=314.295 E(ANGL)=397.227 | | E(IMPR)=79.793 E(VDW )=21.296 E(CDIH)=34.958 E(NOE )=23.651 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1641.377 E(kin)=776.627 temperature=968.567 | | Etotal =864.750 grad(E)=71.616 E(BOND)=316.062 E(ANGL)=400.352 | | E(IMPR)=64.144 E(VDW )=21.508 E(CDIH)=32.513 E(NOE )=30.171 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1603.957 E(kin)=760.766 temperature=948.785 | | Etotal =843.191 grad(E)=70.179 E(BOND)=307.569 E(ANGL)=367.979 | | E(IMPR)=90.754 E(VDW )=20.527 E(CDIH)=27.853 E(NOE )=28.508 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1614.625 E(kin)=803.466 temperature=1002.038 | | Etotal =811.159 grad(E)=66.174 E(BOND)=260.236 E(ANGL)=371.214 | | E(IMPR)=105.097 E(VDW )=20.759 E(CDIH)=28.983 E(NOE )=24.870 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1616.690 E(kin)=792.296 temperature=988.108 | | Etotal =824.394 grad(E)=67.775 E(BOND)=254.328 E(ANGL)=394.516 | | E(IMPR)=116.494 E(VDW )=20.640 E(CDIH)=26.672 E(NOE )=11.744 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1637.992 E(kin)=809.124 temperature=1009.095 | | Etotal =828.867 grad(E)=69.252 E(BOND)=272.936 E(ANGL)=399.753 | | E(IMPR)=98.566 E(VDW )=21.700 E(CDIH)=21.439 E(NOE )=14.474 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1620.329 E(kin)=829.408 temperature=1034.391 | | Etotal =790.922 grad(E)=64.591 E(BOND)=249.985 E(ANGL)=372.448 | | E(IMPR)=93.216 E(VDW )=21.266 E(CDIH)=35.927 E(NOE )=18.081 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1647.119 E(kin)=817.663 temperature=1019.744 | | Etotal =829.456 grad(E)=68.842 E(BOND)=265.711 E(ANGL)=406.844 | | E(IMPR)=84.068 E(VDW )=20.014 E(CDIH)=35.569 E(NOE )=17.250 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1602.729 E(kin)=850.744 temperature=1061.001 | | Etotal =751.985 grad(E)=65.386 E(BOND)=274.681 E(ANGL)=307.183 | | E(IMPR)=104.106 E(VDW )=20.765 E(CDIH)=22.410 E(NOE )=22.840 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1607.795 E(kin)=770.494 temperature=960.917 | | Etotal =837.301 grad(E)=68.410 E(BOND)=294.881 E(ANGL)=391.840 | | E(IMPR)=82.534 E(VDW )=22.276 E(CDIH)=28.219 E(NOE )=17.550 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1605.316 E(kin)=820.687 temperature=1023.516 | | Etotal =784.629 grad(E)=69.171 E(BOND)=286.168 E(ANGL)=341.716 | | E(IMPR)=88.183 E(VDW )=21.860 E(CDIH)=34.464 E(NOE )=12.239 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1579.966 E(kin)=749.886 temperature=935.216 | | Etotal =830.080 grad(E)=68.668 E(BOND)=271.220 E(ANGL)=394.387 | | E(IMPR)=94.562 E(VDW )=22.134 E(CDIH)=30.306 E(NOE )=17.471 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1590.142 E(kin)=782.649 temperature=976.076 | | Etotal =807.493 grad(E)=71.246 E(BOND)=292.214 E(ANGL)=356.786 | | E(IMPR)=85.860 E(VDW )=22.127 E(CDIH)=30.485 E(NOE )=20.021 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1607.004 E(kin)=856.912 temperature=1068.693 | | Etotal =750.093 grad(E)=64.065 E(BOND)=262.837 E(ANGL)=342.508 | | E(IMPR)=79.678 E(VDW )=23.588 E(CDIH)=32.818 E(NOE )=8.664 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1625.286 E(kin)=774.371 temperature=965.753 | | Etotal =850.915 grad(E)=68.846 E(BOND)=301.556 E(ANGL)=405.285 | | E(IMPR)=70.307 E(VDW )=23.744 E(CDIH)=38.591 E(NOE )=11.433 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1616.674 E(kin)=803.361 temperature=1001.907 | | Etotal =813.314 grad(E)=68.642 E(BOND)=280.284 E(ANGL)=388.433 | | E(IMPR)=72.913 E(VDW )=25.298 E(CDIH)=35.738 E(NOE )=10.647 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1635.320 E(kin)=828.122 temperature=1032.789 | | Etotal =807.198 grad(E)=66.572 E(BOND)=286.904 E(ANGL)=362.148 | | E(IMPR)=76.654 E(VDW )=26.031 E(CDIH)=42.683 E(NOE )=12.778 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1637.172 E(kin)=755.663 temperature=942.421 | | Etotal =881.509 grad(E)=69.047 E(BOND)=288.372 E(ANGL)=417.270 | | E(IMPR)=96.532 E(VDW )=28.335 E(CDIH)=30.420 E(NOE )=20.581 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1623.909 E(kin)=818.388 temperature=1020.648 | | Etotal =805.521 grad(E)=67.333 E(BOND)=254.394 E(ANGL)=414.296 | | E(IMPR)=71.166 E(VDW )=29.052 E(CDIH)=24.380 E(NOE )=12.232 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1615.740 E(kin)=787.474 temperature=982.093 | | Etotal =828.266 grad(E)=70.353 E(BOND)=307.721 E(ANGL)=382.406 | | E(IMPR)=74.092 E(VDW )=29.444 E(CDIH)=26.517 E(NOE )=8.086 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1612.930 E(kin)=815.454 temperature=1016.990 | | Etotal =797.475 grad(E)=67.026 E(BOND)=271.710 E(ANGL)=364.693 | | E(IMPR)=86.128 E(VDW )=28.695 E(CDIH)=31.547 E(NOE )=14.702 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1622.541 E(kin)=793.704 temperature=989.864 | | Etotal =828.837 grad(E)=66.628 E(BOND)=271.885 E(ANGL)=399.454 | | E(IMPR)=89.108 E(VDW )=28.750 E(CDIH)=29.220 E(NOE )=10.420 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1633.745 E(kin)=828.945 temperature=1033.815 | | Etotal =804.800 grad(E)=66.856 E(BOND)=295.326 E(ANGL)=332.950 | | E(IMPR)=97.739 E(VDW )=29.448 E(CDIH)=33.558 E(NOE )=15.779 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1612.626 E(kin)=788.411 temperature=983.263 | | Etotal =824.215 grad(E)=68.902 E(BOND)=304.880 E(ANGL)=362.691 | | E(IMPR)=88.561 E(VDW )=29.350 E(CDIH)=19.391 E(NOE )=19.342 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1614.900 E(kin)=774.269 temperature=965.626 | | Etotal =840.631 grad(E)=69.540 E(BOND)=291.389 E(ANGL)=397.918 | | E(IMPR)=85.599 E(VDW )=29.333 E(CDIH)=18.078 E(NOE )=18.313 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1640.961 E(kin)=860.065 temperature=1072.626 | | Etotal =780.895 grad(E)=67.342 E(BOND)=282.418 E(ANGL)=353.927 | | E(IMPR)=78.569 E(VDW )=27.548 E(CDIH)=17.912 E(NOE )=20.521 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1604.113 E(kin)=830.503 temperature=1035.757 | | Etotal =773.610 grad(E)=64.426 E(BOND)=265.562 E(ANGL)=360.133 | | E(IMPR)=87.828 E(VDW )=27.144 E(CDIH)=17.656 E(NOE )=15.286 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1594.233 E(kin)=776.914 temperature=968.924 | | Etotal =817.319 grad(E)=67.408 E(BOND)=282.339 E(ANGL)=390.516 | | E(IMPR)=95.351 E(VDW )=25.663 E(CDIH)=14.301 E(NOE )=9.148 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1613.780 E(kin)=784.108 temperature=977.896 | | Etotal =829.672 grad(E)=69.129 E(BOND)=280.013 E(ANGL)=394.781 | | E(IMPR)=82.420 E(VDW )=24.494 E(CDIH)=19.808 E(NOE )=28.156 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1611.144 E(kin)=807.376 temperature=1006.915 | | Etotal =803.767 grad(E)=67.764 E(BOND)=274.653 E(ANGL)=367.949 | | E(IMPR)=85.391 E(VDW )=23.007 E(CDIH)=20.408 E(NOE )=32.360 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1603.783 E(kin)=780.597 temperature=973.517 | | Etotal =823.186 grad(E)=69.210 E(BOND)=292.944 E(ANGL)=399.548 | | E(IMPR)=73.445 E(VDW )=21.621 E(CDIH)=20.883 E(NOE )=14.746 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1621.338 E(kin)=832.420 temperature=1038.148 | | Etotal =788.918 grad(E)=68.897 E(BOND)=312.506 E(ANGL)=331.248 | | E(IMPR)=73.197 E(VDW )=21.598 E(CDIH)=25.065 E(NOE )=25.304 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1634.484 E(kin)=779.701 temperature=972.400 | | Etotal =854.783 grad(E)=68.727 E(BOND)=274.277 E(ANGL)=422.788 | | E(IMPR)=88.780 E(VDW )=22.652 E(CDIH)=23.657 E(NOE )=22.629 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1634.197 E(kin)=792.131 temperature=987.902 | | Etotal =842.066 grad(E)=68.716 E(BOND)=302.115 E(ANGL)=371.961 | | E(IMPR)=93.313 E(VDW )=23.305 E(CDIH)=27.358 E(NOE )=24.014 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1627.618 E(kin)=832.416 temperature=1038.143 | | Etotal =795.202 grad(E)=65.570 E(BOND)=273.803 E(ANGL)=381.508 | | E(IMPR)=72.204 E(VDW )=21.505 E(CDIH)=24.381 E(NOE )=21.801 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1632.021 E(kin)=817.076 temperature=1019.012 | | Etotal =814.945 grad(E)=66.508 E(BOND)=292.734 E(ANGL)=362.396 | | E(IMPR)=94.339 E(VDW )=21.924 E(CDIH)=21.709 E(NOE )=21.843 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1635.570 E(kin)=790.963 temperature=986.446 | | Etotal =844.607 grad(E)=68.350 E(BOND)=312.775 E(ANGL)=382.601 | | E(IMPR)=81.122 E(VDW )=18.945 E(CDIH)=24.311 E(NOE )=24.854 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2890.391 E(kin)=801.970 temperature=1000.172 | | Etotal =2088.422 grad(E)=165.219 E(BOND)=304.567 E(ANGL)=968.433 | | E(IMPR)=745.031 E(VDW )=19.200 E(CDIH)=25.832 E(NOE )=25.358 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1853.425 E(kin)=839.718 temperature=1047.250 | | Etotal =1013.707 grad(E)=113.079 E(BOND)=307.621 E(ANGL)=444.955 | | E(IMPR)=196.691 E(VDW )=17.929 E(CDIH)=19.020 E(NOE )=27.489 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1749.843 E(kin)=827.484 temperature=1031.992 | | Etotal =922.359 grad(E)=104.717 E(BOND)=307.558 E(ANGL)=390.980 | | E(IMPR)=164.367 E(VDW )=17.082 E(CDIH)=21.928 E(NOE )=20.445 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1721.829 E(kin)=795.037 temperature=991.526 | | Etotal =926.792 grad(E)=95.237 E(BOND)=266.747 E(ANGL)=425.272 | | E(IMPR)=160.249 E(VDW )=18.537 E(CDIH)=16.665 E(NOE )=39.324 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1727.349 E(kin)=833.364 temperature=1039.325 | | Etotal =893.985 grad(E)=94.176 E(BOND)=305.859 E(ANGL)=400.019 | | E(IMPR)=116.402 E(VDW )=19.632 E(CDIH)=19.245 E(NOE )=32.828 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1746.502 E(kin)=793.897 temperature=990.104 | | Etotal =952.605 grad(E)=100.100 E(BOND)=291.022 E(ANGL)=423.950 | | E(IMPR)=161.416 E(VDW )=20.319 E(CDIH)=27.300 E(NOE )=28.600 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1717.049 E(kin)=802.388 temperature=1000.694 | | Etotal =914.660 grad(E)=99.568 E(BOND)=282.377 E(ANGL)=393.688 | | E(IMPR)=173.192 E(VDW )=20.859 E(CDIH)=27.365 E(NOE )=17.180 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1715.308 E(kin)=748.921 temperature=934.013 | | Etotal =966.387 grad(E)=102.375 E(BOND)=326.504 E(ANGL)=410.232 | | E(IMPR)=159.537 E(VDW )=23.420 E(CDIH)=27.121 E(NOE )=19.572 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1746.228 E(kin)=805.126 temperature=1004.108 | | Etotal =941.102 grad(E)=102.159 E(BOND)=284.291 E(ANGL)=413.311 | | E(IMPR)=166.627 E(VDW )=23.436 E(CDIH)=28.224 E(NOE )=25.213 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1759.850 E(kin)=832.525 temperature=1038.279 | | Etotal =927.325 grad(E)=104.984 E(BOND)=298.969 E(ANGL)=409.407 | | E(IMPR)=144.401 E(VDW )=23.004 E(CDIH)=25.127 E(NOE )=26.417 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1733.303 E(kin)=765.703 temperature=954.942 | | Etotal =967.600 grad(E)=107.821 E(BOND)=270.581 E(ANGL)=457.985 | | E(IMPR)=180.579 E(VDW )=21.632 E(CDIH)=22.969 E(NOE )=13.854 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1709.995 E(kin)=759.159 temperature=946.781 | | Etotal =950.837 grad(E)=104.202 E(BOND)=343.696 E(ANGL)=408.682 | | E(IMPR)=131.616 E(VDW )=21.332 E(CDIH)=26.279 E(NOE )=19.231 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1738.814 E(kin)=808.900 temperature=1008.816 | | Etotal =929.913 grad(E)=106.829 E(BOND)=307.365 E(ANGL)=420.982 | | E(IMPR)=128.252 E(VDW )=21.201 E(CDIH)=33.564 E(NOE )=18.549 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1720.409 E(kin)=822.150 temperature=1025.340 | | Etotal =898.259 grad(E)=102.229 E(BOND)=303.622 E(ANGL)=417.008 | | E(IMPR)=116.960 E(VDW )=23.190 E(CDIH)=27.729 E(NOE )=9.750 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1712.542 E(kin)=807.314 temperature=1006.837 | | Etotal =905.228 grad(E)=100.750 E(BOND)=311.607 E(ANGL)=407.700 | | E(IMPR)=119.005 E(VDW )=23.314 E(CDIH)=19.844 E(NOE )=23.759 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1723.635 E(kin)=760.420 temperature=948.353 | | Etotal =963.215 grad(E)=106.782 E(BOND)=322.412 E(ANGL)=448.788 | | E(IMPR)=132.453 E(VDW )=24.019 E(CDIH)=16.298 E(NOE )=19.246 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1702.504 E(kin)=842.766 temperature=1051.051 | | Etotal =859.738 grad(E)=94.413 E(BOND)=278.454 E(ANGL)=417.499 | | E(IMPR)=107.503 E(VDW )=21.770 E(CDIH)=15.638 E(NOE )=18.874 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1672.264 E(kin)=875.610 temperature=1092.013 | | Etotal =796.653 grad(E)=88.606 E(BOND)=273.877 E(ANGL)=351.628 | | E(IMPR)=110.435 E(VDW )=18.170 E(CDIH)=10.653 E(NOE )=31.891 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1679.184 E(kin)=796.692 temperature=993.591 | | Etotal =882.491 grad(E)=97.856 E(BOND)=304.141 E(ANGL)=414.203 | | E(IMPR)=105.700 E(VDW )=16.687 E(CDIH)=14.145 E(NOE )=27.615 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1695.541 E(kin)=781.912 temperature=975.158 | | Etotal =913.629 grad(E)=98.036 E(BOND)=262.198 E(ANGL)=458.530 | | E(IMPR)=135.559 E(VDW )=16.854 E(CDIH)=15.873 E(NOE )=24.614 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1703.785 E(kin)=784.960 temperature=978.959 | | Etotal =918.825 grad(E)=100.657 E(BOND)=324.190 E(ANGL)=398.474 | | E(IMPR)=144.712 E(VDW )=17.918 E(CDIH)=14.841 E(NOE )=18.691 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1688.891 E(kin)=813.432 temperature=1014.468 | | Etotal =875.459 grad(E)=98.340 E(BOND)=264.080 E(ANGL)=431.115 | | E(IMPR)=115.387 E(VDW )=18.555 E(CDIH)=12.020 E(NOE )=34.301 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1667.875 E(kin)=848.199 temperature=1057.827 | | Etotal =819.676 grad(E)=96.737 E(BOND)=258.640 E(ANGL)=373.306 | | E(IMPR)=137.130 E(VDW )=18.265 E(CDIH)=16.152 E(NOE )=16.182 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1695.288 E(kin)=755.940 temperature=942.766 | | Etotal =939.349 grad(E)=101.270 E(BOND)=302.361 E(ANGL)=470.070 | | E(IMPR)=104.970 E(VDW )=17.928 E(CDIH)=17.172 E(NOE )=26.848 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1704.282 E(kin)=794.587 temperature=990.964 | | Etotal =909.696 grad(E)=101.127 E(BOND)=288.733 E(ANGL)=423.625 | | E(IMPR)=131.719 E(VDW )=18.300 E(CDIH)=16.256 E(NOE )=31.063 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1723.855 E(kin)=774.955 temperature=966.481 | | Etotal =948.900 grad(E)=104.812 E(BOND)=303.457 E(ANGL)=450.727 | | E(IMPR)=144.818 E(VDW )=17.015 E(CDIH)=15.961 E(NOE )=16.923 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1721.232 E(kin)=783.253 temperature=976.830 | | Etotal =937.979 grad(E)=104.602 E(BOND)=295.747 E(ANGL)=448.714 | | E(IMPR)=125.189 E(VDW )=15.564 E(CDIH)=21.270 E(NOE )=31.495 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1720.109 E(kin)=772.744 temperature=963.723 | | Etotal =947.366 grad(E)=106.311 E(BOND)=308.141 E(ANGL)=441.550 | | E(IMPR)=133.484 E(VDW )=15.191 E(CDIH)=18.925 E(NOE )=30.075 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1735.766 E(kin)=795.507 temperature=992.113 | | Etotal =940.258 grad(E)=101.854 E(BOND)=260.709 E(ANGL)=495.339 | | E(IMPR)=122.300 E(VDW )=15.279 E(CDIH)=17.868 E(NOE )=28.764 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1713.824 E(kin)=812.612 temperature=1013.445 | | Etotal =901.212 grad(E)=101.727 E(BOND)=339.750 E(ANGL)=376.154 | | E(IMPR)=117.031 E(VDW )=16.611 E(CDIH)=19.367 E(NOE )=32.300 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1713.603 E(kin)=801.591 temperature=999.699 | | Etotal =912.012 grad(E)=101.041 E(BOND)=298.745 E(ANGL)=433.923 | | E(IMPR)=114.849 E(VDW )=16.376 E(CDIH)=22.284 E(NOE )=25.835 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1704.474 E(kin)=770.550 temperature=960.987 | | Etotal =933.924 grad(E)=103.234 E(BOND)=315.543 E(ANGL)=436.861 | | E(IMPR)=122.490 E(VDW )=16.115 E(CDIH)=21.897 E(NOE )=21.017 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1701.604 E(kin)=822.763 temperature=1026.104 | | Etotal =878.841 grad(E)=99.926 E(BOND)=335.244 E(ANGL)=376.413 | | E(IMPR)=112.340 E(VDW )=17.120 E(CDIH)=22.452 E(NOE )=15.273 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1716.079 E(kin)=856.936 temperature=1068.723 | | Etotal =859.143 grad(E)=100.167 E(BOND)=279.779 E(ANGL)=408.238 | | E(IMPR)=108.829 E(VDW )=17.511 E(CDIH)=17.546 E(NOE )=27.241 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1701.044 E(kin)=797.980 temperature=995.196 | | Etotal =903.064 grad(E)=102.150 E(BOND)=294.599 E(ANGL)=439.843 | | E(IMPR)=112.394 E(VDW )=16.358 E(CDIH)=15.019 E(NOE )=24.852 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1679.424 E(kin)=784.375 temperature=978.229 | | Etotal =895.048 grad(E)=99.617 E(BOND)=327.363 E(ANGL)=413.449 | | E(IMPR)=96.225 E(VDW )=15.572 E(CDIH)=15.357 E(NOE )=27.083 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1689.988 E(kin)=813.049 temperature=1013.990 | | Etotal =876.939 grad(E)=97.454 E(BOND)=338.063 E(ANGL)=380.162 | | E(IMPR)=103.650 E(VDW )=14.828 E(CDIH)=16.420 E(NOE )=23.814 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1712.089 E(kin)=795.069 temperature=991.567 | | Etotal =917.020 grad(E)=104.227 E(BOND)=294.580 E(ANGL)=457.513 | | E(IMPR)=104.882 E(VDW )=15.088 E(CDIH)=14.261 E(NOE )=30.696 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1697.921 E(kin)=808.617 temperature=1008.463 | | Etotal =889.304 grad(E)=101.501 E(BOND)=268.118 E(ANGL)=458.814 | | E(IMPR)=104.988 E(VDW )=15.073 E(CDIH)=19.837 E(NOE )=22.475 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1709.052 E(kin)=774.578 temperature=966.011 | | Etotal =934.474 grad(E)=104.910 E(BOND)=285.998 E(ANGL)=481.245 | | E(IMPR)=114.334 E(VDW )=15.126 E(CDIH)=20.894 E(NOE )=16.878 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1696.222 E(kin)=826.346 temperature=1030.573 | | Etotal =869.876 grad(E)=97.884 E(BOND)=294.600 E(ANGL)=407.417 | | E(IMPR)=99.606 E(VDW )=15.943 E(CDIH)=19.013 E(NOE )=33.297 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1689.821 E(kin)=812.182 temperature=1012.908 | | Etotal =877.639 grad(E)=95.556 E(BOND)=360.072 E(ANGL)=359.975 | | E(IMPR)=88.877 E(VDW )=16.112 E(CDIH)=30.784 E(NOE )=21.818 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1711.689 E(kin)=777.475 temperature=969.623 | | Etotal =934.214 grad(E)=97.655 E(BOND)=336.881 E(ANGL)=398.451 | | E(IMPR)=129.762 E(VDW )=17.007 E(CDIH)=30.483 E(NOE )=21.630 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1720.421 E(kin)=806.454 temperature=1005.765 | | Etotal =913.967 grad(E)=104.230 E(BOND)=296.577 E(ANGL)=450.243 | | E(IMPR)=111.319 E(VDW )=16.065 E(CDIH)=20.873 E(NOE )=18.890 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1713.911 E(kin)=788.420 temperature=983.274 | | Etotal =925.491 grad(E)=100.492 E(BOND)=302.838 E(ANGL)=453.048 | | E(IMPR)=103.581 E(VDW )=16.197 E(CDIH)=24.990 E(NOE )=24.837 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1714.871 E(kin)=851.183 temperature=1061.549 | | Etotal =863.687 grad(E)=97.136 E(BOND)=311.712 E(ANGL)=387.820 | | E(IMPR)=104.820 E(VDW )=15.812 E(CDIH)=22.360 E(NOE )=21.163 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1692.841 E(kin)=786.935 temperature=981.422 | | Etotal =905.906 grad(E)=99.461 E(BOND)=320.489 E(ANGL)=403.908 | | E(IMPR)=119.124 E(VDW )=15.636 E(CDIH)=25.360 E(NOE )=21.388 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1722.193 E(kin)=770.468 temperature=960.885 | | Etotal =951.725 grad(E)=105.053 E(BOND)=365.320 E(ANGL)=409.459 | | E(IMPR)=103.725 E(VDW )=15.834 E(CDIH)=32.907 E(NOE )=24.479 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1722.792 E(kin)=839.095 temperature=1046.473 | | Etotal =883.697 grad(E)=96.115 E(BOND)=245.821 E(ANGL)=456.316 | | E(IMPR)=107.099 E(VDW )=15.059 E(CDIH)=36.699 E(NOE )=22.701 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1719.916 E(kin)=805.599 temperature=1004.699 | | Etotal =914.317 grad(E)=100.197 E(BOND)=311.123 E(ANGL)=427.621 | | E(IMPR)=114.101 E(VDW )=15.330 E(CDIH)=32.866 E(NOE )=13.277 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1699.274 E(kin)=802.698 temperature=1001.081 | | Etotal =896.575 grad(E)=100.448 E(BOND)=333.925 E(ANGL)=390.251 | | E(IMPR)=113.356 E(VDW )=14.871 E(CDIH)=29.066 E(NOE )=15.106 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1703.892 E(kin)=815.615 temperature=1017.190 | | Etotal =888.277 grad(E)=97.835 E(BOND)=294.955 E(ANGL)=419.992 | | E(IMPR)=111.045 E(VDW )=14.539 E(CDIH)=27.357 E(NOE )=20.389 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1725.699 E(kin)=787.570 temperature=982.213 | | Etotal =938.129 grad(E)=99.388 E(BOND)=301.121 E(ANGL)=446.030 | | E(IMPR)=116.058 E(VDW )=15.253 E(CDIH)=20.443 E(NOE )=39.224 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1704.798 E(kin)=770.575 temperature=961.018 | | Etotal =934.223 grad(E)=98.408 E(BOND)=332.038 E(ANGL)=443.835 | | E(IMPR)=99.662 E(VDW )=17.236 E(CDIH)=19.096 E(NOE )=22.356 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1687.183 E(kin)=799.960 temperature=997.666 | | Etotal =887.222 grad(E)=96.035 E(BOND)=302.674 E(ANGL)=420.006 | | E(IMPR)=112.004 E(VDW )=19.579 E(CDIH)=21.032 E(NOE )=11.928 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1726.732 E(kin)=849.251 temperature=1059.139 | | Etotal =877.480 grad(E)=99.210 E(BOND)=305.875 E(ANGL)=406.300 | | E(IMPR)=111.712 E(VDW )=20.690 E(CDIH)=24.122 E(NOE )=8.782 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1712.885 E(kin)=830.244 temperature=1035.435 | | Etotal =882.641 grad(E)=100.741 E(BOND)=283.289 E(ANGL)=434.852 | | E(IMPR)=104.489 E(VDW )=20.083 E(CDIH)=18.077 E(NOE )=21.851 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1711.503 E(kin)=796.204 temperature=992.981 | | Etotal =915.299 grad(E)=98.149 E(BOND)=311.111 E(ANGL)=400.898 | | E(IMPR)=140.707 E(VDW )=18.440 E(CDIH)=18.543 E(NOE )=25.601 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1706.079 E(kin)=796.881 temperature=993.825 | | Etotal =909.199 grad(E)=101.057 E(BOND)=281.323 E(ANGL)=444.518 | | E(IMPR)=125.399 E(VDW )=17.837 E(CDIH)=25.317 E(NOE )=14.805 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1715.347 E(kin)=764.369 temperature=953.278 | | Etotal =950.978 grad(E)=102.229 E(BOND)=336.155 E(ANGL)=429.083 | | E(IMPR)=117.390 E(VDW )=16.690 E(CDIH)=28.715 E(NOE )=22.946 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1704.102 E(kin)=800.472 temperature=998.305 | | Etotal =903.629 grad(E)=97.141 E(BOND)=289.032 E(ANGL)=422.424 | | E(IMPR)=115.177 E(VDW )=16.887 E(CDIH)=28.150 E(NOE )=31.959 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1707.902 E(kin)=794.595 temperature=990.975 | | Etotal =913.306 grad(E)=100.601 E(BOND)=297.197 E(ANGL)=448.501 | | E(IMPR)=111.687 E(VDW )=18.163 E(CDIH)=17.176 E(NOE )=20.583 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1697.408 E(kin)=792.264 temperature=988.068 | | Etotal =905.143 grad(E)=101.227 E(BOND)=322.202 E(ANGL)=410.059 | | E(IMPR)=109.305 E(VDW )=18.943 E(CDIH)=18.959 E(NOE )=25.675 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1696.816 E(kin)=798.005 temperature=995.228 | | Etotal =898.811 grad(E)=96.930 E(BOND)=295.060 E(ANGL)=421.637 | | E(IMPR)=122.271 E(VDW )=19.087 E(CDIH)=21.423 E(NOE )=19.333 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1707.783 E(kin)=813.856 temperature=1014.996 | | Etotal =893.927 grad(E)=98.038 E(BOND)=293.974 E(ANGL)=405.349 | | E(IMPR)=127.789 E(VDW )=19.666 E(CDIH)=23.649 E(NOE )=23.500 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1701.309 E(kin)=800.818 temperature=998.736 | | Etotal =900.491 grad(E)=98.270 E(BOND)=307.293 E(ANGL)=409.382 | | E(IMPR)=116.042 E(VDW )=19.273 E(CDIH)=23.289 E(NOE )=25.211 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1726.790 E(kin)=810.647 temperature=1010.995 | | Etotal =916.143 grad(E)=101.403 E(BOND)=324.680 E(ANGL)=387.447 | | E(IMPR)=130.005 E(VDW )=19.314 E(CDIH)=23.080 E(NOE )=31.617 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1730.784 E(kin)=786.574 temperature=980.972 | | Etotal =944.210 grad(E)=99.006 E(BOND)=343.937 E(ANGL)=406.879 | | E(IMPR)=126.435 E(VDW )=20.106 E(CDIH)=22.444 E(NOE )=24.410 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1736.483 E(kin)=836.484 temperature=1043.217 | | Etotal =899.999 grad(E)=94.544 E(BOND)=296.370 E(ANGL)=414.372 | | E(IMPR)=117.365 E(VDW )=20.664 E(CDIH)=24.895 E(NOE )=26.334 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1723.875 E(kin)=810.165 temperature=1010.393 | | Etotal =913.710 grad(E)=99.252 E(BOND)=295.304 E(ANGL)=444.241 | | E(IMPR)=104.974 E(VDW )=19.513 E(CDIH)=25.240 E(NOE )=24.438 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1709.087 E(kin)=796.017 temperature=992.748 | | Etotal =913.070 grad(E)=97.867 E(BOND)=328.628 E(ANGL)=419.124 | | E(IMPR)=103.461 E(VDW )=18.369 E(CDIH)=23.447 E(NOE )=20.041 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1714.408 E(kin)=829.256 temperature=1034.202 | | Etotal =885.152 grad(E)=100.389 E(BOND)=291.409 E(ANGL)=415.221 | | E(IMPR)=108.365 E(VDW )=19.179 E(CDIH)=20.937 E(NOE )=30.041 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1689.118 E(kin)=833.894 temperature=1039.987 | | Etotal =855.223 grad(E)=91.538 E(BOND)=277.083 E(ANGL)=391.941 | | E(IMPR)=112.478 E(VDW )=17.535 E(CDIH)=20.537 E(NOE )=35.650 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1692.146 E(kin)=801.911 temperature=1000.099 | | Etotal =890.235 grad(E)=93.647 E(BOND)=329.585 E(ANGL)=388.544 | | E(IMPR)=106.813 E(VDW )=17.501 E(CDIH)=20.824 E(NOE )=26.968 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1684.558 E(kin)=821.536 temperature=1024.574 | | Etotal =863.022 grad(E)=94.926 E(BOND)=283.680 E(ANGL)=421.084 | | E(IMPR)=96.856 E(VDW )=17.428 E(CDIH)=21.604 E(NOE )=22.370 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1687.784 E(kin)=812.405 temperature=1013.187 | | Etotal =875.379 grad(E)=95.027 E(BOND)=304.465 E(ANGL)=410.322 | | E(IMPR)=101.566 E(VDW )=18.013 E(CDIH)=20.958 E(NOE )=20.054 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1697.976 E(kin)=823.900 temperature=1027.522 | | Etotal =874.076 grad(E)=95.695 E(BOND)=311.762 E(ANGL)=408.496 | | E(IMPR)=86.980 E(VDW )=17.926 E(CDIH)=24.592 E(NOE )=24.320 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1692.736 E(kin)=782.234 temperature=975.559 | | Etotal =910.502 grad(E)=97.628 E(BOND)=333.786 E(ANGL)=415.915 | | E(IMPR)=96.574 E(VDW )=16.294 E(CDIH)=32.283 E(NOE )=15.649 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1707.980 E(kin)=794.436 temperature=990.777 | | Etotal =913.544 grad(E)=96.745 E(BOND)=289.129 E(ANGL)=443.492 | | E(IMPR)=110.212 E(VDW )=15.321 E(CDIH)=41.144 E(NOE )=14.245 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1721.594 E(kin)=845.168 temperature=1054.047 | | Etotal =876.426 grad(E)=97.335 E(BOND)=340.500 E(ANGL)=371.894 | | E(IMPR)=99.819 E(VDW )=15.718 E(CDIH)=39.509 E(NOE )=8.986 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1700.965 E(kin)=781.972 temperature=975.232 | | Etotal =918.993 grad(E)=95.792 E(BOND)=300.439 E(ANGL)=433.226 | | E(IMPR)=113.932 E(VDW )=16.386 E(CDIH)=34.039 E(NOE )=20.970 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1704.791 E(kin)=790.006 temperature=985.252 | | Etotal =914.786 grad(E)=95.968 E(BOND)=305.125 E(ANGL)=427.376 | | E(IMPR)=118.866 E(VDW )=17.520 E(CDIH)=23.565 E(NOE )=22.334 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1714.192 E(kin)=837.546 temperature=1044.541 | | Etotal =876.646 grad(E)=96.440 E(BOND)=326.855 E(ANGL)=390.699 | | E(IMPR)=107.825 E(VDW )=19.324 E(CDIH)=20.288 E(NOE )=11.655 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1708.538 E(kin)=834.800 temperature=1041.117 | | Etotal =873.738 grad(E)=99.542 E(BOND)=285.274 E(ANGL)=435.220 | | E(IMPR)=95.060 E(VDW )=20.239 E(CDIH)=15.437 E(NOE )=22.507 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1707.383 E(kin)=772.434 temperature=963.337 | | Etotal =934.950 grad(E)=98.495 E(BOND)=365.483 E(ANGL)=396.340 | | E(IMPR)=114.911 E(VDW )=21.549 E(CDIH)=13.712 E(NOE )=22.955 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1699.755 E(kin)=811.852 temperature=1012.496 | | Etotal =887.904 grad(E)=98.654 E(BOND)=297.315 E(ANGL)=412.236 | | E(IMPR)=118.106 E(VDW )=21.605 E(CDIH)=16.681 E(NOE )=21.961 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1708.727 E(kin)=825.073 temperature=1028.986 | | Etotal =883.654 grad(E)=95.706 E(BOND)=303.371 E(ANGL)=386.474 | | E(IMPR)=110.188 E(VDW )=21.947 E(CDIH)=20.777 E(NOE )=40.898 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1696.405 E(kin)=823.347 temperature=1026.833 | | Etotal =873.057 grad(E)=94.027 E(BOND)=302.894 E(ANGL)=404.217 | | E(IMPR)=106.633 E(VDW )=21.113 E(CDIH)=17.043 E(NOE )=21.158 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1685.553 E(kin)=819.952 temperature=1022.599 | | Etotal =865.601 grad(E)=93.500 E(BOND)=291.742 E(ANGL)=410.008 | | E(IMPR)=110.669 E(VDW )=19.050 E(CDIH)=16.022 E(NOE )=18.109 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1680.563 E(kin)=787.689 temperature=982.362 | | Etotal =892.874 grad(E)=93.514 E(BOND)=315.661 E(ANGL)=418.944 | | E(IMPR)=111.635 E(VDW )=17.467 E(CDIH)=18.265 E(NOE )=10.903 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1713.641 E(kin)=769.671 temperature=959.891 | | Etotal =943.969 grad(E)=101.262 E(BOND)=296.272 E(ANGL)=490.104 | | E(IMPR)=103.421 E(VDW )=17.177 E(CDIH)=21.763 E(NOE )=15.233 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1699.661 E(kin)=821.794 temperature=1024.896 | | Etotal =877.867 grad(E)=97.592 E(BOND)=295.900 E(ANGL)=409.905 | | E(IMPR)=114.945 E(VDW )=17.501 E(CDIH)=18.662 E(NOE )=20.955 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1696.888 E(kin)=810.843 temperature=1011.239 | | Etotal =886.045 grad(E)=95.363 E(BOND)=313.726 E(ANGL)=419.518 | | E(IMPR)=85.647 E(VDW )=16.910 E(CDIH)=28.315 E(NOE )=21.930 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1725.919 E(kin)=756.577 temperature=943.561 | | Etotal =969.342 grad(E)=102.259 E(BOND)=343.007 E(ANGL)=439.771 | | E(IMPR)=115.198 E(VDW )=16.714 E(CDIH)=38.971 E(NOE )=15.680 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1737.946 E(kin)=770.311 temperature=960.689 | | Etotal =967.636 grad(E)=104.471 E(BOND)=338.664 E(ANGL)=426.513 | | E(IMPR)=131.466 E(VDW )=16.691 E(CDIH)=36.130 E(NOE )=18.171 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1726.490 E(kin)=810.599 temperature=1010.935 | | Etotal =915.891 grad(E)=98.826 E(BOND)=315.722 E(ANGL)=407.057 | | E(IMPR)=132.212 E(VDW )=16.947 E(CDIH)=25.121 E(NOE )=18.831 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1719.843 E(kin)=760.067 temperature=947.914 | | Etotal =959.775 grad(E)=99.317 E(BOND)=348.695 E(ANGL)=440.044 | | E(IMPR)=107.495 E(VDW )=16.634 E(CDIH)=25.066 E(NOE )=21.842 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1724.645 E(kin)=789.753 temperature=984.937 | | Etotal =934.891 grad(E)=99.812 E(BOND)=342.010 E(ANGL)=411.243 | | E(IMPR)=127.997 E(VDW )=16.163 E(CDIH)=18.997 E(NOE )=18.481 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1723.404 E(kin)=756.362 temperature=943.293 | | Etotal =967.042 grad(E)=99.665 E(BOND)=315.295 E(ANGL)=477.743 | | E(IMPR)=122.274 E(VDW )=16.563 E(CDIH)=18.773 E(NOE )=16.395 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1712.645 E(kin)=806.826 temperature=1006.229 | | Etotal =905.819 grad(E)=100.077 E(BOND)=308.086 E(ANGL)=421.130 | | E(IMPR)=115.549 E(VDW )=16.725 E(CDIH)=21.455 E(NOE )=22.873 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1695.845 E(kin)=822.675 temperature=1025.995 | | Etotal =873.170 grad(E)=95.376 E(BOND)=289.460 E(ANGL)=392.722 | | E(IMPR)=133.623 E(VDW )=16.396 E(CDIH)=23.338 E(NOE )=17.630 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1695.995 E(kin)=789.834 temperature=985.037 | | Etotal =906.161 grad(E)=98.958 E(BOND)=285.884 E(ANGL)=451.260 | | E(IMPR)=108.678 E(VDW )=16.576 E(CDIH)=20.191 E(NOE )=23.572 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1702.840 E(kin)=830.615 temperature=1035.898 | | Etotal =872.225 grad(E)=94.463 E(BOND)=272.777 E(ANGL)=437.019 | | E(IMPR)=106.477 E(VDW )=16.457 E(CDIH)=18.218 E(NOE )=21.276 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1732.787 E(kin)=788.240 temperature=983.049 | | Etotal =944.547 grad(E)=100.316 E(BOND)=318.280 E(ANGL)=430.259 | | E(IMPR)=132.881 E(VDW )=16.925 E(CDIH)=21.979 E(NOE )=24.223 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1701.577 E(kin)=812.616 temperature=1013.450 | | Etotal =888.961 grad(E)=98.057 E(BOND)=330.096 E(ANGL)=398.855 | | E(IMPR)=105.248 E(VDW )=15.202 E(CDIH)=21.919 E(NOE )=17.641 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1707.519 E(kin)=812.843 temperature=1013.732 | | Etotal =894.676 grad(E)=93.306 E(BOND)=287.914 E(ANGL)=407.586 | | E(IMPR)=139.493 E(VDW )=16.035 E(CDIH)=27.772 E(NOE )=15.876 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1712.164 E(kin)=767.148 temperature=956.745 | | Etotal =945.016 grad(E)=103.630 E(BOND)=336.122 E(ANGL)=449.622 | | E(IMPR)=111.734 E(VDW )=15.239 E(CDIH)=17.260 E(NOE )=15.039 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1701.017 E(kin)=795.707 temperature=992.362 | | Etotal =905.310 grad(E)=98.606 E(BOND)=322.344 E(ANGL)=401.507 | | E(IMPR)=128.402 E(VDW )=15.635 E(CDIH)=23.923 E(NOE )=13.499 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1697.400 E(kin)=857.710 temperature=1069.689 | | Etotal =839.690 grad(E)=93.866 E(BOND)=282.530 E(ANGL)=394.346 | | E(IMPR)=108.389 E(VDW )=15.613 E(CDIH)=23.641 E(NOE )=15.171 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1689.868 E(kin)=827.340 temperature=1031.813 | | Etotal =862.528 grad(E)=94.340 E(BOND)=276.731 E(ANGL)=454.921 | | E(IMPR)=91.955 E(VDW )=17.135 E(CDIH)=14.552 E(NOE )=7.234 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1679.597 E(kin)=816.515 temperature=1018.312 | | Etotal =863.082 grad(E)=94.242 E(BOND)=287.393 E(ANGL)=408.175 | | E(IMPR)=119.257 E(VDW )=18.341 E(CDIH)=16.181 E(NOE )=13.736 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1693.517 E(kin)=797.123 temperature=994.128 | | Etotal =896.394 grad(E)=94.782 E(BOND)=301.504 E(ANGL)=416.122 | | E(IMPR)=121.181 E(VDW )=18.877 E(CDIH)=13.757 E(NOE )=24.953 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1731.825 E(kin)=771.242 temperature=961.850 | | Etotal =960.583 grad(E)=99.031 E(BOND)=353.454 E(ANGL)=449.207 | | E(IMPR)=103.657 E(VDW )=19.245 E(CDIH)=10.339 E(NOE )=24.680 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1693.544 E(kin)=878.256 temperature=1095.312 | | Etotal =815.288 grad(E)=90.412 E(BOND)=288.248 E(ANGL)=383.616 | | E(IMPR)=95.622 E(VDW )=18.868 E(CDIH)=13.860 E(NOE )=15.073 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1713.038 E(kin)=825.325 temperature=1029.300 | | Etotal =887.713 grad(E)=96.657 E(BOND)=271.197 E(ANGL)=453.813 | | E(IMPR)=120.143 E(VDW )=19.371 E(CDIH)=14.402 E(NOE )=8.788 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1681.424 E(kin)=780.559 temperature=973.470 | | Etotal =900.865 grad(E)=93.602 E(BOND)=329.537 E(ANGL)=391.331 | | E(IMPR)=120.559 E(VDW )=17.817 E(CDIH)=18.032 E(NOE )=23.589 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1711.127 E(kin)=772.555 temperature=963.488 | | Etotal =938.572 grad(E)=97.720 E(BOND)=289.943 E(ANGL)=467.992 | | E(IMPR)=115.755 E(VDW )=17.962 E(CDIH)=17.690 E(NOE )=29.230 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1716.877 E(kin)=825.827 temperature=1029.926 | | Etotal =891.050 grad(E)=97.555 E(BOND)=329.393 E(ANGL)=383.758 | | E(IMPR)=109.088 E(VDW )=17.361 E(CDIH)=22.307 E(NOE )=29.142 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1735.707 E(kin)=823.339 temperature=1026.823 | | Etotal =912.368 grad(E)=98.927 E(BOND)=332.282 E(ANGL)=415.991 | | E(IMPR)=106.278 E(VDW )=17.274 E(CDIH)=18.135 E(NOE )=22.407 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1715.786 E(kin)=792.441 temperature=988.288 | | Etotal =923.345 grad(E)=101.468 E(BOND)=357.060 E(ANGL)=403.866 | | E(IMPR)=102.733 E(VDW )=16.451 E(CDIH)=17.242 E(NOE )=25.993 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1715.474 E(kin)=818.115 temperature=1020.308 | | Etotal =897.359 grad(E)=97.356 E(BOND)=275.758 E(ANGL)=434.804 | | E(IMPR)=122.960 E(VDW )=17.855 E(CDIH)=21.221 E(NOE )=24.761 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1704.618 E(kin)=822.368 temperature=1025.612 | | Etotal =882.250 grad(E)=98.106 E(BOND)=330.241 E(ANGL)=400.741 | | E(IMPR)=100.257 E(VDW )=18.234 E(CDIH)=16.719 E(NOE )=16.059 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1727.702 E(kin)=826.352 temperature=1030.580 | | Etotal =901.350 grad(E)=98.479 E(BOND)=338.262 E(ANGL)=391.821 | | E(IMPR)=114.042 E(VDW )=19.270 E(CDIH)=15.187 E(NOE )=22.768 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1718.684 E(kin)=822.934 temperature=1026.318 | | Etotal =895.750 grad(E)=99.906 E(BOND)=326.270 E(ANGL)=403.424 | | E(IMPR)=113.495 E(VDW )=17.572 E(CDIH)=13.335 E(NOE )=21.653 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1696.975 E(kin)=778.820 temperature=971.302 | | Etotal =918.155 grad(E)=102.548 E(BOND)=333.691 E(ANGL)=410.993 | | E(IMPR)=114.735 E(VDW )=16.916 E(CDIH)=15.574 E(NOE )=26.246 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1717.708 E(kin)=755.066 temperature=941.676 | | Etotal =962.642 grad(E)=104.319 E(BOND)=316.857 E(ANGL)=445.891 | | E(IMPR)=149.551 E(VDW )=16.594 E(CDIH)=13.923 E(NOE )=19.826 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1704.920 E(kin)=799.016 temperature=996.488 | | Etotal =905.905 grad(E)=99.095 E(BOND)=285.198 E(ANGL)=450.689 | | E(IMPR)=114.675 E(VDW )=15.481 E(CDIH)=14.549 E(NOE )=25.312 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1709.300 E(kin)=781.980 temperature=975.242 | | Etotal =927.320 grad(E)=100.826 E(BOND)=276.768 E(ANGL)=456.465 | | E(IMPR)=115.921 E(VDW )=15.443 E(CDIH)=20.957 E(NOE )=41.765 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1720.888 E(kin)=797.738 temperature=994.894 | | Etotal =923.151 grad(E)=102.913 E(BOND)=300.742 E(ANGL)=446.067 | | E(IMPR)=122.347 E(VDW )=14.720 E(CDIH)=18.080 E(NOE )=21.196 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1692.412 E(kin)=860.520 temperature=1073.193 | | Etotal =831.893 grad(E)=96.111 E(BOND)=282.017 E(ANGL)=387.984 | | E(IMPR)=121.205 E(VDW )=15.378 E(CDIH)=18.166 E(NOE )=7.142 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1701.562 E(kin)=728.254 temperature=908.238 | | Etotal =973.308 grad(E)=103.455 E(BOND)=344.542 E(ANGL)=466.923 | | E(IMPR)=103.344 E(VDW )=17.415 E(CDIH)=22.577 E(NOE )=18.507 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1703.777 E(kin)=815.636 temperature=1017.217 | | Etotal =888.140 grad(E)=97.615 E(BOND)=293.349 E(ANGL)=447.352 | | E(IMPR)=99.057 E(VDW )=17.324 E(CDIH)=15.939 E(NOE )=15.120 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1699.573 E(kin)=809.013 temperature=1008.957 | | Etotal =890.560 grad(E)=100.370 E(BOND)=334.136 E(ANGL)=405.610 | | E(IMPR)=94.315 E(VDW )=19.845 E(CDIH)=18.792 E(NOE )=17.862 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1710.462 E(kin)=860.681 temperature=1073.393 | | Etotal =849.782 grad(E)=93.567 E(BOND)=287.009 E(ANGL)=392.559 | | E(IMPR)=109.019 E(VDW )=20.863 E(CDIH)=24.948 E(NOE )=15.384 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2725.806 E(kin)=779.268 temperature=971.861 | | Etotal =1946.537 grad(E)=130.629 E(BOND)=328.633 E(ANGL)=456.902 | | E(IMPR)=110.720 E(VDW )=14.882 E(CDIH)=1019.393 E(NOE )=16.006 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1618.867 E(kin)=708.126 temperature=883.135 | | Etotal =910.742 grad(E)=93.478 E(BOND)=255.324 E(ANGL)=404.336 | | E(IMPR)=115.121 E(VDW )=11.052 E(CDIH)=19.544 E(NOE )=105.364 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.929616 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1622.533 E(kin)=708.126 temperature=883.135 | | Etotal =914.407 grad(E)=93.480 E(BOND)=255.324 E(ANGL)=404.336 | | E(IMPR)=115.121 E(VDW )=14.718 E(CDIH)=19.544 E(NOE )=105.364 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1538.181 E(kin)=719.366 temperature=897.154 | | Etotal =818.815 grad(E)=84.770 E(BOND)=233.813 E(ANGL)=379.563 | | E(IMPR)=84.553 E(VDW )=16.449 E(CDIH)=58.810 E(NOE )=45.626 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996837 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1543.766 E(kin)=719.366 temperature=897.154 | | Etotal =824.400 grad(E)=84.775 E(BOND)=233.813 E(ANGL)=379.563 | | E(IMPR)=84.553 E(VDW )=22.034 E(CDIH)=58.810 E(NOE )=45.626 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1476.518 E(kin)=654.946 temperature=816.812 | | Etotal =821.572 grad(E)=84.704 E(BOND)=232.841 E(ANGL)=371.521 | | E(IMPR)=95.847 E(VDW )=20.268 E(CDIH)=23.177 E(NOE )=77.917 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.960956 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1483.453 E(kin)=654.946 temperature=816.812 | | Etotal =828.507 grad(E)=84.708 E(BOND)=232.841 E(ANGL)=371.521 | | E(IMPR)=95.847 E(VDW )=27.203 E(CDIH)=23.177 E(NOE )=77.917 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1402.762 E(kin)=656.646 temperature=818.932 | | Etotal =746.117 grad(E)=81.184 E(BOND)=229.610 E(ANGL)=340.727 | | E(IMPR)=74.290 E(VDW )=26.262 E(CDIH)=29.893 E(NOE )=45.335 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02367 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1411.576 E(kin)=656.646 temperature=818.932 | | Etotal =754.931 grad(E)=81.190 E(BOND)=229.610 E(ANGL)=340.727 | | E(IMPR)=74.290 E(VDW )=35.076 E(CDIH)=29.893 E(NOE )=45.335 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1316.729 E(kin)=608.928 temperature=759.421 | | Etotal =707.801 grad(E)=80.896 E(BOND)=230.330 E(ANGL)=294.193 | | E(IMPR)=75.549 E(VDW )=25.696 E(CDIH)=27.312 E(NOE )=54.722 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01256 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1325.011 E(kin)=608.928 temperature=759.421 | | Etotal =716.083 grad(E)=80.897 E(BOND)=230.330 E(ANGL)=294.193 | | E(IMPR)=75.549 E(VDW )=33.977 E(CDIH)=27.312 E(NOE )=54.722 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1235.389 E(kin)=541.592 temperature=675.443 | | Etotal =693.797 grad(E)=78.855 E(BOND)=208.702 E(ANGL)=313.919 | | E(IMPR)=59.490 E(VDW )=26.034 E(CDIH)=27.398 E(NOE )=58.253 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.964919 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1243.424 E(kin)=541.592 temperature=675.443 | | Etotal =701.832 grad(E)=78.859 E(BOND)=208.702 E(ANGL)=313.919 | | E(IMPR)=59.490 E(VDW )=34.069 E(CDIH)=27.398 E(NOE )=58.253 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1183.120 E(kin)=515.390 temperature=642.766 | | Etotal =667.729 grad(E)=80.119 E(BOND)=198.281 E(ANGL)=289.587 | | E(IMPR)=65.136 E(VDW )=34.656 E(CDIH)=25.548 E(NOE )=54.522 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988871 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1193.757 E(kin)=515.390 temperature=642.766 | | Etotal =678.366 grad(E)=80.123 E(BOND)=198.281 E(ANGL)=289.587 | | E(IMPR)=65.136 E(VDW )=45.293 E(CDIH)=25.548 E(NOE )=54.522 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1080.739 E(kin)=494.903 temperature=617.216 | | Etotal =585.836 grad(E)=74.572 E(BOND)=153.754 E(ANGL)=261.766 | | E(IMPR)=68.005 E(VDW )=29.142 E(CDIH)=31.528 E(NOE )=41.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02869 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1088.683 E(kin)=494.903 temperature=617.216 | | Etotal =593.780 grad(E)=74.586 E(BOND)=153.754 E(ANGL)=261.766 | | E(IMPR)=68.005 E(VDW )=37.086 E(CDIH)=31.528 E(NOE )=41.641 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1009.195 E(kin)=445.835 temperature=556.020 | | Etotal =563.360 grad(E)=77.125 E(BOND)=159.549 E(ANGL)=242.117 | | E(IMPR)=68.248 E(VDW )=26.673 E(CDIH)=27.953 E(NOE )=38.820 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01095 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1015.986 E(kin)=445.835 temperature=556.020 | | Etotal =570.152 grad(E)=77.142 E(BOND)=159.549 E(ANGL)=242.117 | | E(IMPR)=68.248 E(VDW )=33.464 E(CDIH)=27.953 E(NOE )=38.820 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=922.876 E(kin)=413.965 temperature=516.274 | | Etotal =508.911 grad(E)=70.355 E(BOND)=150.683 E(ANGL)=223.523 | | E(IMPR)=48.969 E(VDW )=31.999 E(CDIH)=23.185 E(NOE )=30.552 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03255 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=930.641 E(kin)=413.965 temperature=516.274 | | Etotal =516.676 grad(E)=70.353 E(BOND)=150.683 E(ANGL)=223.523 | | E(IMPR)=48.969 E(VDW )=39.764 E(CDIH)=23.185 E(NOE )=30.552 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=846.723 E(kin)=349.323 temperature=435.657 | | Etotal =497.400 grad(E)=64.019 E(BOND)=162.682 E(ANGL)=195.005 | | E(IMPR)=43.452 E(VDW )=35.366 E(CDIH)=15.015 E(NOE )=45.880 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968126 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=853.973 E(kin)=349.323 temperature=435.657 | | Etotal =504.650 grad(E)=64.032 E(BOND)=162.682 E(ANGL)=195.005 | | E(IMPR)=43.452 E(VDW )=42.616 E(CDIH)=15.015 E(NOE )=45.880 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=760.728 E(kin)=320.420 temperature=399.610 | | Etotal =440.308 grad(E)=61.697 E(BOND)=126.346 E(ANGL)=187.171 | | E(IMPR)=39.752 E(VDW )=21.074 E(CDIH)=17.775 E(NOE )=48.190 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999026 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=764.238 E(kin)=320.420 temperature=399.610 | | Etotal =443.818 grad(E)=61.709 E(BOND)=126.346 E(ANGL)=187.171 | | E(IMPR)=39.752 E(VDW )=24.584 E(CDIH)=17.775 E(NOE )=48.190 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=681.740 E(kin)=278.247 temperature=347.014 | | Etotal =403.493 grad(E)=58.028 E(BOND)=114.836 E(ANGL)=160.678 | | E(IMPR)=40.243 E(VDW )=19.226 E(CDIH)=9.381 E(NOE )=59.128 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991469 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=684.037 E(kin)=278.247 temperature=347.014 | | Etotal =405.791 grad(E)=58.027 E(BOND)=114.836 E(ANGL)=160.678 | | E(IMPR)=40.243 E(VDW )=21.524 E(CDIH)=9.381 E(NOE )=59.128 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=604.228 E(kin)=248.370 temperature=309.753 | | Etotal =355.858 grad(E)=53.005 E(BOND)=83.331 E(ANGL)=142.176 | | E(IMPR)=38.146 E(VDW )=10.927 E(CDIH)=15.394 E(NOE )=65.883 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03251 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=603.945 E(kin)=248.370 temperature=309.753 | | Etotal =355.575 grad(E)=53.025 E(BOND)=83.331 E(ANGL)=142.176 | | E(IMPR)=38.146 E(VDW )=10.644 E(CDIH)=15.394 E(NOE )=65.883 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=513.027 E(kin)=202.696 temperature=252.792 | | Etotal =310.331 grad(E)=50.132 E(BOND)=83.371 E(ANGL)=111.559 | | E(IMPR)=26.969 E(VDW )=12.452 E(CDIH)=11.699 E(NOE )=64.282 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01117 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=512.811 E(kin)=202.696 temperature=252.792 | | Etotal =310.115 grad(E)=50.131 E(BOND)=83.371 E(ANGL)=111.559 | | E(IMPR)=26.969 E(VDW )=12.236 E(CDIH)=11.699 E(NOE )=64.282 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=437.626 E(kin)=174.794 temperature=217.993 | | Etotal =262.832 grad(E)=45.818 E(BOND)=60.328 E(ANGL)=88.953 | | E(IMPR)=21.988 E(VDW )=13.293 E(CDIH)=16.986 E(NOE )=61.285 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08996 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=437.486 E(kin)=174.794 temperature=217.993 | | Etotal =262.692 grad(E)=45.798 E(BOND)=60.328 E(ANGL)=88.953 | | E(IMPR)=21.988 E(VDW )=13.153 E(CDIH)=16.986 E(NOE )=61.285 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.988 E(kin)=115.046 temperature=143.479 | | Etotal =232.942 grad(E)=43.924 E(BOND)=44.885 E(ANGL)=88.201 | | E(IMPR)=20.572 E(VDW )=6.793 E(CDIH)=12.376 E(NOE )=60.113 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956526 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.328 E(kin)=115.046 temperature=143.479 | | Etotal =231.282 grad(E)=43.918 E(BOND)=44.885 E(ANGL)=88.201 | | E(IMPR)=20.572 E(VDW )=5.133 E(CDIH)=12.376 E(NOE )=60.113 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=264.718 E(kin)=81.683 temperature=101.871 | | Etotal =183.034 grad(E)=33.485 E(BOND)=30.781 E(ANGL)=61.934 | | E(IMPR)=14.252 E(VDW )=3.955 E(CDIH)=10.011 E(NOE )=62.101 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01871 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =134.946 grad(E)=3.164 E(BOND)=5.261 E(ANGL)=22.687 | | E(IMPR)=4.608 E(VDW )=30.260 E(CDIH)=10.287 E(NOE )=61.843 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =127.080 grad(E)=2.352 E(BOND)=5.435 E(ANGL)=21.773 | | E(IMPR)=3.703 E(VDW )=26.501 E(CDIH)=10.378 E(NOE )=59.290 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =124.072 grad(E)=1.624 E(BOND)=5.247 E(ANGL)=20.918 | | E(IMPR)=3.565 E(VDW )=25.073 E(CDIH)=10.977 E(NOE )=58.292 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =121.673 grad(E)=1.731 E(BOND)=4.943 E(ANGL)=20.129 | | E(IMPR)=3.680 E(VDW )=22.919 E(CDIH)=10.950 E(NOE )=59.053 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =120.062 grad(E)=1.551 E(BOND)=4.732 E(ANGL)=19.622 | | E(IMPR)=3.473 E(VDW )=21.184 E(CDIH)=10.296 E(NOE )=60.756 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =118.567 grad(E)=1.105 E(BOND)=4.191 E(ANGL)=19.090 | | E(IMPR)=3.442 E(VDW )=20.577 E(CDIH)=10.039 E(NOE )=61.227 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =117.570 grad(E)=0.937 E(BOND)=4.083 E(ANGL)=19.403 | | E(IMPR)=3.591 E(VDW )=20.188 E(CDIH)=10.558 E(NOE )=59.746 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =116.672 grad(E)=1.104 E(BOND)=4.036 E(ANGL)=19.530 | | E(IMPR)=3.417 E(VDW )=19.551 E(CDIH)=10.528 E(NOE )=59.609 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =116.014 grad(E)=0.789 E(BOND)=3.816 E(ANGL)=19.469 | | E(IMPR)=3.368 E(VDW )=19.348 E(CDIH)=9.884 E(NOE )=60.129 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =115.522 grad(E)=0.659 E(BOND)=3.927 E(ANGL)=19.271 | | E(IMPR)=3.356 E(VDW )=19.188 E(CDIH)=10.261 E(NOE )=59.518 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =115.144 grad(E)=0.620 E(BOND)=3.742 E(ANGL)=18.868 | | E(IMPR)=3.442 E(VDW )=19.468 E(CDIH)=10.727 E(NOE )=58.898 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =114.661 grad(E)=0.548 E(BOND)=3.714 E(ANGL)=18.735 | | E(IMPR)=3.403 E(VDW )=19.385 E(CDIH)=10.838 E(NOE )=58.586 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.233 grad(E)=0.627 E(BOND)=3.832 E(ANGL)=18.659 | | E(IMPR)=3.491 E(VDW )=19.240 E(CDIH)=11.118 E(NOE )=57.892 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =113.916 grad(E)=0.688 E(BOND)=3.755 E(ANGL)=18.565 | | E(IMPR)=3.445 E(VDW )=19.164 E(CDIH)=11.155 E(NOE )=57.833 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.687 grad(E)=0.520 E(BOND)=3.722 E(ANGL)=18.566 | | E(IMPR)=3.327 E(VDW )=19.261 E(CDIH)=10.860 E(NOE )=57.950 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =113.475 grad(E)=0.394 E(BOND)=3.734 E(ANGL)=18.408 | | E(IMPR)=3.248 E(VDW )=19.346 E(CDIH)=11.098 E(NOE )=57.641 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =113.264 grad(E)=0.534 E(BOND)=3.952 E(ANGL)=18.353 | | E(IMPR)=3.301 E(VDW )=19.393 E(CDIH)=11.243 E(NOE )=57.023 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.924 grad(E)=0.868 E(BOND)=4.137 E(ANGL)=18.371 | | E(IMPR)=3.339 E(VDW )=18.932 E(CDIH)=11.058 E(NOE )=57.085 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =112.545 grad(E)=0.761 E(BOND)=4.055 E(ANGL)=18.316 | | E(IMPR)=3.234 E(VDW )=18.566 E(CDIH)=11.287 E(NOE )=57.088 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.207 grad(E)=0.544 E(BOND)=3.850 E(ANGL)=18.256 | | E(IMPR)=3.215 E(VDW )=18.372 E(CDIH)=11.545 E(NOE )=56.969 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =111.958 grad(E)=0.595 E(BOND)=3.854 E(ANGL)=18.263 | | E(IMPR)=3.210 E(VDW )=18.294 E(CDIH)=11.419 E(NOE )=56.917 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.527 grad(E)=0.699 E(BOND)=3.917 E(ANGL)=18.387 | | E(IMPR)=3.158 E(VDW )=17.790 E(CDIH)=11.080 E(NOE )=57.195 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.155 grad(E)=0.632 E(BOND)=3.861 E(ANGL)=18.399 | | E(IMPR)=3.263 E(VDW )=17.626 E(CDIH)=11.268 E(NOE )=56.738 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.931 grad(E)=0.476 E(BOND)=3.910 E(ANGL)=18.555 | | E(IMPR)=3.224 E(VDW )=17.487 E(CDIH)=11.490 E(NOE )=56.265 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.780 grad(E)=0.342 E(BOND)=3.779 E(ANGL)=18.345 | | E(IMPR)=3.296 E(VDW )=17.566 E(CDIH)=11.522 E(NOE )=56.271 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.684 grad(E)=0.281 E(BOND)=3.704 E(ANGL)=18.388 | | E(IMPR)=3.309 E(VDW )=17.344 E(CDIH)=11.639 E(NOE )=56.299 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.627 grad(E)=0.259 E(BOND)=3.644 E(ANGL)=18.389 | | E(IMPR)=3.311 E(VDW )=17.325 E(CDIH)=11.637 E(NOE )=56.321 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.572 grad(E)=0.288 E(BOND)=3.645 E(ANGL)=18.350 | | E(IMPR)=3.277 E(VDW )=17.410 E(CDIH)=11.552 E(NOE )=56.338 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =110.527 grad(E)=0.230 E(BOND)=3.687 E(ANGL)=18.279 | | E(IMPR)=3.288 E(VDW )=17.485 E(CDIH)=11.523 E(NOE )=56.266 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.486 grad(E)=0.199 E(BOND)=3.703 E(ANGL)=18.348 | | E(IMPR)=3.287 E(VDW )=17.493 E(CDIH)=11.571 E(NOE )=56.083 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.451 grad(E)=0.234 E(BOND)=3.749 E(ANGL)=18.338 | | E(IMPR)=3.295 E(VDW )=17.380 E(CDIH)=11.561 E(NOE )=56.129 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.416 grad(E)=0.204 E(BOND)=3.740 E(ANGL)=18.327 | | E(IMPR)=3.252 E(VDW )=17.266 E(CDIH)=11.577 E(NOE )=56.254 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =110.366 grad(E)=0.266 E(BOND)=3.662 E(ANGL)=18.195 | | E(IMPR)=3.253 E(VDW )=17.243 E(CDIH)=11.621 E(NOE )=56.393 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.296 grad(E)=0.242 E(BOND)=3.654 E(ANGL)=18.165 | | E(IMPR)=3.233 E(VDW )=17.295 E(CDIH)=11.691 E(NOE )=56.257 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =110.205 grad(E)=0.339 E(BOND)=3.741 E(ANGL)=18.167 | | E(IMPR)=3.309 E(VDW )=17.270 E(CDIH)=11.682 E(NOE )=56.037 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.040 grad(E)=0.484 E(BOND)=3.762 E(ANGL)=18.352 | | E(IMPR)=3.213 E(VDW )=17.064 E(CDIH)=11.409 E(NOE )=56.240 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.832 grad(E)=0.530 E(BOND)=3.674 E(ANGL)=18.485 | | E(IMPR)=3.207 E(VDW )=16.935 E(CDIH)=11.327 E(NOE )=56.204 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.636 grad(E)=0.467 E(BOND)=3.712 E(ANGL)=18.441 | | E(IMPR)=3.195 E(VDW )=16.873 E(CDIH)=11.688 E(NOE )=55.727 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =109.494 grad(E)=0.427 E(BOND)=3.682 E(ANGL)=18.246 | | E(IMPR)=3.379 E(VDW )=16.905 E(CDIH)=11.894 E(NOE )=55.388 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.319 grad(E)=0.531 E(BOND)=3.692 E(ANGL)=18.178 | | E(IMPR)=3.439 E(VDW )=16.557 E(CDIH)=11.815 E(NOE )=55.637 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.062 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.062 E(NOE)= 40.576 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.820734E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.206 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.859 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.806 Energy= 0.037 C= 1.000 Equil= -31.762 Delta= -10.956 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.843 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.84267 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.368427E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.491 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.490533 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.397 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.397373 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_70.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_70.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 71.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 26971748.0 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.08291 -0.07263 0.05425 ang. mom. [amu A/ps] : 5993.51244 58726.71967 50450.56407 kin. ener. [Kcal/mol] : 0.48517 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1593.569 E(kin)=814.041 temperature=1015.227 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1962.950 E(kin)=808.341 temperature=1008.118 | | Etotal =1154.609 grad(E)=60.717 E(BOND)=252.447 E(ANGL)=375.262 | | E(IMPR)=88.235 E(VDW )=12.524 E(CDIH)=168.669 E(NOE )=257.473 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1877.313 E(kin)=820.833 temperature=1023.697 | | Etotal =1056.481 grad(E)=59.056 E(BOND)=205.504 E(ANGL)=376.366 | | E(IMPR)=92.393 E(VDW )=14.295 E(CDIH)=127.641 E(NOE )=240.281 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1767.428 E(kin)=847.433 temperature=1056.871 | | Etotal =919.995 grad(E)=55.860 E(BOND)=197.165 E(ANGL)=334.826 | | E(IMPR)=87.810 E(VDW )=19.405 E(CDIH)=89.168 E(NOE )=191.622 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1711.656 E(kin)=773.176 temperature=964.262 | | Etotal =938.480 grad(E)=57.088 E(BOND)=212.130 E(ANGL)=340.832 | | E(IMPR)=74.626 E(VDW )=23.755 E(CDIH)=112.480 E(NOE )=174.657 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1736.409 E(kin)=787.093 temperature=981.619 | | Etotal =949.316 grad(E)=54.905 E(BOND)=198.104 E(ANGL)=376.825 | | E(IMPR)=75.730 E(VDW )=27.946 E(CDIH)=99.535 E(NOE )=171.176 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1734.133 E(kin)=810.524 temperature=1010.841 | | Etotal =923.609 grad(E)=54.080 E(BOND)=200.951 E(ANGL)=346.197 | | E(IMPR)=77.478 E(VDW )=30.219 E(CDIH)=78.779 E(NOE )=189.985 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1711.063 E(kin)=825.427 temperature=1029.427 | | Etotal =885.636 grad(E)=54.718 E(BOND)=169.106 E(ANGL)=343.544 | | E(IMPR)=94.118 E(VDW )=26.645 E(CDIH)=109.041 E(NOE )=143.183 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1742.478 E(kin)=828.543 temperature=1033.313 | | Etotal =913.935 grad(E)=53.348 E(BOND)=194.374 E(ANGL)=322.135 | | E(IMPR)=81.851 E(VDW )=24.353 E(CDIH)=138.344 E(NOE )=152.878 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1700.750 E(kin)=832.366 temperature=1038.081 | | Etotal =868.384 grad(E)=53.381 E(BOND)=188.075 E(ANGL)=338.070 | | E(IMPR)=74.262 E(VDW )=20.988 E(CDIH)=95.965 E(NOE )=151.023 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1687.949 E(kin)=783.862 temperature=977.590 | | Etotal =904.087 grad(E)=54.799 E(BOND)=209.970 E(ANGL)=358.038 | | E(IMPR)=94.716 E(VDW )=21.004 E(CDIH)=55.595 E(NOE )=164.764 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1673.725 E(kin)=829.067 temperature=1033.966 | | Etotal =844.658 grad(E)=51.197 E(BOND)=187.839 E(ANGL)=312.834 | | E(IMPR)=113.813 E(VDW )=18.363 E(CDIH)=59.476 E(NOE )=152.334 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1535.409 E(kin)=828.878 temperature=1033.731 | | Etotal =706.531 grad(E)=51.546 E(BOND)=170.119 E(ANGL)=304.404 | | E(IMPR)=80.894 E(VDW )=16.364 E(CDIH)=52.676 E(NOE )=82.074 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1526.215 E(kin)=801.978 temperature=1000.182 | | Etotal =724.237 grad(E)=51.483 E(BOND)=169.994 E(ANGL)=340.786 | | E(IMPR)=78.548 E(VDW )=16.166 E(CDIH)=61.373 E(NOE )=57.369 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1538.216 E(kin)=825.466 temperature=1029.476 | | Etotal =712.750 grad(E)=50.286 E(BOND)=169.707 E(ANGL)=353.651 | | E(IMPR)=100.415 E(VDW )=15.708 E(CDIH)=57.370 E(NOE )=15.899 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1477.369 E(kin)=817.085 temperature=1019.024 | | Etotal =660.283 grad(E)=52.852 E(BOND)=150.400 E(ANGL)=347.234 | | E(IMPR)=81.341 E(VDW )=14.964 E(CDIH)=42.955 E(NOE )=23.391 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1439.263 E(kin)=816.282 temperature=1018.022 | | Etotal =622.981 grad(E)=50.356 E(BOND)=164.517 E(ANGL)=311.742 | | E(IMPR)=67.335 E(VDW )=16.828 E(CDIH)=46.402 E(NOE )=16.158 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1488.788 E(kin)=795.447 temperature=992.037 | | Etotal =693.341 grad(E)=52.488 E(BOND)=202.181 E(ANGL)=306.504 | | E(IMPR)=84.090 E(VDW )=24.517 E(CDIH)=40.938 E(NOE )=35.110 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1546.897 E(kin)=813.782 temperature=1014.904 | | Etotal =733.114 grad(E)=50.895 E(BOND)=157.273 E(ANGL)=378.499 | | E(IMPR)=105.951 E(VDW )=32.588 E(CDIH)=32.289 E(NOE )=26.514 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1561.560 E(kin)=813.385 temperature=1014.408 | | Etotal =748.175 grad(E)=50.210 E(BOND)=193.783 E(ANGL)=323.634 | | E(IMPR)=83.261 E(VDW )=36.677 E(CDIH)=42.671 E(NOE )=68.149 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1550.534 E(kin)=789.665 temperature=984.827 | | Etotal =760.869 grad(E)=52.212 E(BOND)=173.751 E(ANGL)=376.294 | | E(IMPR)=100.549 E(VDW )=38.871 E(CDIH)=41.343 E(NOE )=30.061 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1502.969 E(kin)=849.324 temperature=1059.230 | | Etotal =653.645 grad(E)=52.137 E(BOND)=162.242 E(ANGL)=314.141 | | E(IMPR)=76.929 E(VDW )=34.423 E(CDIH)=40.139 E(NOE )=25.771 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1521.034 E(kin)=808.411 temperature=1008.205 | | Etotal =712.623 grad(E)=50.490 E(BOND)=200.087 E(ANGL)=318.446 | | E(IMPR)=103.925 E(VDW )=32.195 E(CDIH)=40.153 E(NOE )=17.817 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1499.454 E(kin)=781.502 temperature=974.646 | | Etotal =717.953 grad(E)=56.176 E(BOND)=201.848 E(ANGL)=360.121 | | E(IMPR)=62.822 E(VDW )=38.542 E(CDIH)=38.600 E(NOE )=16.019 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1577.803 E(kin)=787.305 temperature=981.883 | | Etotal =790.498 grad(E)=53.183 E(BOND)=206.013 E(ANGL)=340.905 | | E(IMPR)=116.194 E(VDW )=41.454 E(CDIH)=58.667 E(NOE )=27.266 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1630.224 E(kin)=767.054 temperature=956.627 | | Etotal =863.170 grad(E)=54.787 E(BOND)=204.817 E(ANGL)=431.898 | | E(IMPR)=122.054 E(VDW )=39.398 E(CDIH)=43.742 E(NOE )=21.261 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1603.131 E(kin)=815.073 temperature=1016.514 | | Etotal =788.058 grad(E)=52.701 E(BOND)=194.361 E(ANGL)=349.339 | | E(IMPR)=122.409 E(VDW )=43.654 E(CDIH)=58.397 E(NOE )=19.897 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1615.171 E(kin)=792.340 temperature=988.162 | | Etotal =822.831 grad(E)=53.049 E(BOND)=183.168 E(ANGL)=380.190 | | E(IMPR)=116.705 E(VDW )=48.990 E(CDIH)=71.003 E(NOE )=22.776 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1655.389 E(kin)=794.667 temperature=991.065 | | Etotal =860.722 grad(E)=55.729 E(BOND)=203.381 E(ANGL)=428.436 | | E(IMPR)=92.981 E(VDW )=50.242 E(CDIH)=70.987 E(NOE )=14.696 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1610.581 E(kin)=785.181 temperature=979.235 | | Etotal =825.399 grad(E)=54.152 E(BOND)=193.255 E(ANGL)=396.600 | | E(IMPR)=86.753 E(VDW )=48.637 E(CDIH)=84.670 E(NOE )=15.484 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1653.452 E(kin)=819.906 temperature=1022.542 | | Etotal =833.545 grad(E)=57.634 E(BOND)=201.920 E(ANGL)=379.912 | | E(IMPR)=104.335 E(VDW )=43.644 E(CDIH)=77.286 E(NOE )=26.447 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1671.298 E(kin)=766.088 temperature=955.423 | | Etotal =905.209 grad(E)=57.344 E(BOND)=219.054 E(ANGL)=415.806 | | E(IMPR)=99.676 E(VDW )=43.485 E(CDIH)=79.838 E(NOE )=47.351 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1665.249 E(kin)=794.524 temperature=990.886 | | Etotal =870.725 grad(E)=59.692 E(BOND)=248.337 E(ANGL)=382.398 | | E(IMPR)=93.494 E(VDW )=41.678 E(CDIH)=72.687 E(NOE )=32.131 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1649.163 E(kin)=781.474 temperature=974.611 | | Etotal =867.689 grad(E)=58.906 E(BOND)=231.398 E(ANGL)=420.944 | | E(IMPR)=95.657 E(VDW )=40.043 E(CDIH)=62.561 E(NOE )=17.086 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1637.503 E(kin)=795.034 temperature=991.522 | | Etotal =842.470 grad(E)=58.397 E(BOND)=209.673 E(ANGL)=386.029 | | E(IMPR)=105.804 E(VDW )=40.726 E(CDIH)=59.950 E(NOE )=40.288 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1576.233 E(kin)=810.974 temperature=1011.402 | | Etotal =765.258 grad(E)=55.830 E(BOND)=202.679 E(ANGL)=343.307 | | E(IMPR)=85.531 E(VDW )=41.755 E(CDIH)=61.096 E(NOE )=30.891 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1559.189 E(kin)=820.482 temperature=1023.260 | | Etotal =738.707 grad(E)=53.331 E(BOND)=208.848 E(ANGL)=348.365 | | E(IMPR)=80.729 E(VDW )=41.043 E(CDIH)=50.101 E(NOE )=9.619 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1545.726 E(kin)=800.717 temperature=998.610 | | Etotal =745.009 grad(E)=58.425 E(BOND)=204.330 E(ANGL)=359.531 | | E(IMPR)=74.830 E(VDW )=41.524 E(CDIH)=40.245 E(NOE )=24.549 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1566.200 E(kin)=812.221 temperature=1012.957 | | Etotal =753.979 grad(E)=55.558 E(BOND)=201.674 E(ANGL)=339.820 | | E(IMPR)=89.882 E(VDW )=38.004 E(CDIH)=45.414 E(NOE )=39.184 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1592.285 E(kin)=796.865 temperature=993.806 | | Etotal =795.420 grad(E)=59.783 E(BOND)=231.517 E(ANGL)=382.446 | | E(IMPR)=71.632 E(VDW )=35.305 E(CDIH)=47.576 E(NOE )=26.944 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1593.631 E(kin)=779.866 temperature=972.605 | | Etotal =813.765 grad(E)=56.099 E(BOND)=233.858 E(ANGL)=349.094 | | E(IMPR)=102.833 E(VDW )=33.466 E(CDIH)=48.467 E(NOE )=46.048 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1594.023 E(kin)=773.054 temperature=964.111 | | Etotal =820.969 grad(E)=60.193 E(BOND)=239.562 E(ANGL)=384.788 | | E(IMPR)=78.003 E(VDW )=28.370 E(CDIH)=54.896 E(NOE )=35.351 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1577.925 E(kin)=821.799 temperature=1024.903 | | Etotal =756.126 grad(E)=55.445 E(BOND)=207.618 E(ANGL)=348.079 | | E(IMPR)=87.089 E(VDW )=28.967 E(CDIH)=52.445 E(NOE )=31.928 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1615.348 E(kin)=782.700 temperature=976.141 | | Etotal =832.648 grad(E)=55.765 E(BOND)=202.637 E(ANGL)=402.463 | | E(IMPR)=109.012 E(VDW )=27.770 E(CDIH)=47.801 E(NOE )=42.966 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1610.101 E(kin)=840.656 temperature=1048.420 | | Etotal =769.445 grad(E)=57.749 E(BOND)=223.357 E(ANGL)=369.297 | | E(IMPR)=74.666 E(VDW )=23.578 E(CDIH)=62.754 E(NOE )=15.792 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1615.128 E(kin)=765.974 temperature=955.280 | | Etotal =849.154 grad(E)=59.373 E(BOND)=250.601 E(ANGL)=417.806 | | E(IMPR)=78.214 E(VDW )=22.560 E(CDIH)=66.761 E(NOE )=13.211 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1624.755 E(kin)=777.431 temperature=969.569 | | Etotal =847.324 grad(E)=61.281 E(BOND)=251.036 E(ANGL)=392.689 | | E(IMPR)=76.602 E(VDW )=18.610 E(CDIH)=76.180 E(NOE )=32.207 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1614.420 E(kin)=762.368 temperature=950.783 | | Etotal =852.052 grad(E)=62.030 E(BOND)=254.562 E(ANGL)=387.762 | | E(IMPR)=105.994 E(VDW )=17.641 E(CDIH)=66.769 E(NOE )=19.325 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1586.421 E(kin)=804.492 temperature=1003.319 | | Etotal =781.929 grad(E)=60.678 E(BOND)=237.463 E(ANGL)=349.644 | | E(IMPR)=113.299 E(VDW )=15.658 E(CDIH)=54.205 E(NOE )=11.659 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1555.001 E(kin)=788.393 temperature=983.240 | | Etotal =766.608 grad(E)=61.496 E(BOND)=258.237 E(ANGL)=351.859 | | E(IMPR)=79.319 E(VDW )=13.866 E(CDIH)=39.821 E(NOE )=23.507 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1540.690 E(kin)=802.128 temperature=1000.369 | | Etotal =738.563 grad(E)=58.311 E(BOND)=216.820 E(ANGL)=345.532 | | E(IMPR)=83.862 E(VDW )=13.556 E(CDIH)=37.458 E(NOE )=41.334 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1576.408 E(kin)=758.541 temperature=946.011 | | Etotal =817.867 grad(E)=60.256 E(BOND)=237.551 E(ANGL)=395.646 | | E(IMPR)=100.433 E(VDW )=15.332 E(CDIH)=24.241 E(NOE )=44.664 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1533.346 E(kin)=812.102 temperature=1012.808 | | Etotal =721.244 grad(E)=54.730 E(BOND)=200.087 E(ANGL)=373.257 | | E(IMPR)=68.660 E(VDW )=15.796 E(CDIH)=38.825 E(NOE )=24.619 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1545.423 E(kin)=817.049 temperature=1018.979 | | Etotal =728.373 grad(E)=57.964 E(BOND)=221.961 E(ANGL)=333.962 | | E(IMPR)=94.081 E(VDW )=16.017 E(CDIH)=37.611 E(NOE )=24.742 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1536.735 E(kin)=784.967 temperature=978.968 | | Etotal =751.768 grad(E)=58.518 E(BOND)=223.139 E(ANGL)=364.488 | | E(IMPR)=85.978 E(VDW )=15.381 E(CDIH)=26.030 E(NOE )=36.751 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1536.254 E(kin)=829.894 temperature=1034.998 | | Etotal =706.360 grad(E)=55.807 E(BOND)=193.365 E(ANGL)=352.094 | | E(IMPR)=74.244 E(VDW )=16.053 E(CDIH)=28.709 E(NOE )=41.895 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1551.154 E(kin)=777.694 temperature=969.897 | | Etotal =773.460 grad(E)=61.436 E(BOND)=250.554 E(ANGL)=349.317 | | E(IMPR)=87.204 E(VDW )=18.145 E(CDIH)=43.880 E(NOE )=24.360 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1570.697 E(kin)=811.191 temperature=1011.672 | | Etotal =759.507 grad(E)=57.058 E(BOND)=216.594 E(ANGL)=348.818 | | E(IMPR)=88.804 E(VDW )=18.506 E(CDIH)=55.574 E(NOE )=31.211 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1591.320 E(kin)=792.509 temperature=988.373 | | Etotal =798.810 grad(E)=61.176 E(BOND)=251.959 E(ANGL)=384.503 | | E(IMPR)=75.385 E(VDW )=18.727 E(CDIH)=53.708 E(NOE )=14.528 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1596.064 E(kin)=811.242 temperature=1011.737 | | Etotal =784.822 grad(E)=60.563 E(BOND)=224.146 E(ANGL)=388.904 | | E(IMPR)=84.894 E(VDW )=20.180 E(CDIH)=46.652 E(NOE )=20.046 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1612.044 E(kin)=821.298 temperature=1024.278 | | Etotal =790.745 grad(E)=59.081 E(BOND)=231.629 E(ANGL)=373.665 | | E(IMPR)=92.829 E(VDW )=22.215 E(CDIH)=42.043 E(NOE )=28.365 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1563.963 E(kin)=854.732 temperature=1065.974 | | Etotal =709.231 grad(E)=54.980 E(BOND)=195.261 E(ANGL)=340.126 | | E(IMPR)=78.431 E(VDW )=27.023 E(CDIH)=39.264 E(NOE )=29.126 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1635.011 E(kin)=765.540 temperature=954.739 | | Etotal =869.471 grad(E)=60.676 E(BOND)=263.352 E(ANGL)=418.727 | | E(IMPR)=72.722 E(VDW )=33.535 E(CDIH)=51.745 E(NOE )=29.389 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1623.137 E(kin)=750.782 temperature=936.334 | | Etotal =872.354 grad(E)=60.699 E(BOND)=248.747 E(ANGL)=397.377 | | E(IMPR)=81.897 E(VDW )=34.206 E(CDIH)=58.280 E(NOE )=51.847 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1642.288 E(kin)=810.276 temperature=1010.532 | | Etotal =832.011 grad(E)=59.014 E(BOND)=222.743 E(ANGL)=437.392 | | E(IMPR)=65.882 E(VDW )=32.173 E(CDIH)=44.165 E(NOE )=29.657 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1638.835 E(kin)=809.857 temperature=1010.008 | | Etotal =828.978 grad(E)=56.394 E(BOND)=228.622 E(ANGL)=394.133 | | E(IMPR)=82.885 E(VDW )=28.059 E(CDIH)=56.311 E(NOE )=38.968 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1628.021 E(kin)=796.071 temperature=992.815 | | Etotal =831.950 grad(E)=59.714 E(BOND)=258.674 E(ANGL)=371.564 | | E(IMPR)=84.063 E(VDW )=26.408 E(CDIH)=60.894 E(NOE )=30.348 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1630.587 E(kin)=812.081 temperature=1012.783 | | Etotal =818.506 grad(E)=59.506 E(BOND)=245.971 E(ANGL)=370.837 | | E(IMPR)=84.331 E(VDW )=22.936 E(CDIH)=65.985 E(NOE )=28.447 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1639.776 E(kin)=816.521 temperature=1018.320 | | Etotal =823.255 grad(E)=58.894 E(BOND)=232.129 E(ANGL)=372.720 | | E(IMPR)=115.737 E(VDW )=19.548 E(CDIH)=52.829 E(NOE )=30.292 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1614.118 E(kin)=799.703 temperature=997.345 | | Etotal =814.415 grad(E)=58.429 E(BOND)=242.781 E(ANGL)=394.570 | | E(IMPR)=83.580 E(VDW )=18.037 E(CDIH)=55.878 E(NOE )=19.570 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1612.384 E(kin)=835.561 temperature=1042.066 | | Etotal =776.823 grad(E)=60.533 E(BOND)=225.980 E(ANGL)=380.545 | | E(IMPR)=96.478 E(VDW )=18.993 E(CDIH)=39.278 E(NOE )=15.548 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1600.613 E(kin)=789.221 temperature=984.273 | | Etotal =811.391 grad(E)=61.396 E(BOND)=262.304 E(ANGL)=370.702 | | E(IMPR)=87.873 E(VDW )=19.176 E(CDIH)=48.465 E(NOE )=22.870 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1603.123 E(kin)=795.463 temperature=992.057 | | Etotal =807.660 grad(E)=59.731 E(BOND)=260.316 E(ANGL)=362.629 | | E(IMPR)=69.613 E(VDW )=18.315 E(CDIH)=50.274 E(NOE )=46.514 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1618.413 E(kin)=805.870 temperature=1005.036 | | Etotal =812.544 grad(E)=60.150 E(BOND)=232.846 E(ANGL)=394.074 | | E(IMPR)=73.585 E(VDW )=20.649 E(CDIH)=61.222 E(NOE )=30.167 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1640.503 E(kin)=793.685 temperature=989.840 | | Etotal =846.818 grad(E)=59.382 E(BOND)=249.288 E(ANGL)=406.999 | | E(IMPR)=78.814 E(VDW )=22.013 E(CDIH)=51.533 E(NOE )=38.170 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1615.084 E(kin)=811.150 temperature=1011.622 | | Etotal =803.934 grad(E)=57.225 E(BOND)=213.043 E(ANGL)=395.843 | | E(IMPR)=81.442 E(VDW )=21.852 E(CDIH)=52.441 E(NOE )=39.312 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1616.714 E(kin)=786.983 temperature=981.481 | | Etotal =829.731 grad(E)=60.721 E(BOND)=239.193 E(ANGL)=426.174 | | E(IMPR)=68.747 E(VDW )=23.733 E(CDIH)=49.607 E(NOE )=22.278 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1628.500 E(kin)=814.206 temperature=1015.433 | | Etotal =814.294 grad(E)=60.107 E(BOND)=236.467 E(ANGL)=424.843 | | E(IMPR)=59.347 E(VDW )=22.989 E(CDIH)=54.719 E(NOE )=15.928 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1620.750 E(kin)=845.972 temperature=1055.049 | | Etotal =774.778 grad(E)=57.258 E(BOND)=216.499 E(ANGL)=372.949 | | E(IMPR)=95.853 E(VDW )=21.563 E(CDIH)=55.265 E(NOE )=12.650 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1625.449 E(kin)=769.990 temperature=960.289 | | Etotal =855.459 grad(E)=63.332 E(BOND)=258.312 E(ANGL)=406.241 | | E(IMPR)=82.310 E(VDW )=22.957 E(CDIH)=50.496 E(NOE )=35.143 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1634.249 E(kin)=815.119 temperature=1016.572 | | Etotal =819.129 grad(E)=61.007 E(BOND)=268.212 E(ANGL)=350.383 | | E(IMPR)=88.060 E(VDW )=24.226 E(CDIH)=56.507 E(NOE )=31.742 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1624.179 E(kin)=798.734 temperature=996.137 | | Etotal =825.445 grad(E)=59.017 E(BOND)=236.000 E(ANGL)=390.795 | | E(IMPR)=87.886 E(VDW )=26.288 E(CDIH)=62.926 E(NOE )=21.551 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1598.017 E(kin)=776.878 temperature=968.880 | | Etotal =821.139 grad(E)=62.233 E(BOND)=217.135 E(ANGL)=395.559 | | E(IMPR)=62.296 E(VDW )=31.199 E(CDIH)=74.526 E(NOE )=40.424 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1627.421 E(kin)=778.543 temperature=970.955 | | Etotal =848.879 grad(E)=62.058 E(BOND)=235.779 E(ANGL)=421.194 | | E(IMPR)=69.873 E(VDW )=33.766 E(CDIH)=67.798 E(NOE )=20.468 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1654.803 E(kin)=786.409 temperature=980.766 | | Etotal =868.394 grad(E)=62.991 E(BOND)=230.471 E(ANGL)=420.311 | | E(IMPR)=93.069 E(VDW )=31.926 E(CDIH)=63.917 E(NOE )=28.700 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1638.049 E(kin)=798.979 temperature=996.443 | | Etotal =839.070 grad(E)=62.360 E(BOND)=249.150 E(ANGL)=403.597 | | E(IMPR)=58.194 E(VDW )=26.834 E(CDIH)=63.233 E(NOE )=38.062 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1625.902 E(kin)=816.214 temperature=1017.937 | | Etotal =809.688 grad(E)=62.943 E(BOND)=249.945 E(ANGL)=375.458 | | E(IMPR)=89.366 E(VDW )=23.822 E(CDIH)=55.453 E(NOE )=15.644 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1607.872 E(kin)=777.190 temperature=969.268 | | Etotal =830.682 grad(E)=60.980 E(BOND)=256.730 E(ANGL)=392.450 | | E(IMPR)=83.900 E(VDW )=20.166 E(CDIH)=46.430 E(NOE )=31.007 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1602.637 E(kin)=822.380 temperature=1025.627 | | Etotal =780.257 grad(E)=59.213 E(BOND)=233.016 E(ANGL)=370.155 | | E(IMPR)=90.666 E(VDW )=18.705 E(CDIH)=42.261 E(NOE )=25.452 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1588.113 E(kin)=818.557 temperature=1020.859 | | Etotal =769.555 grad(E)=62.888 E(BOND)=252.612 E(ANGL)=348.612 | | E(IMPR)=73.265 E(VDW )=18.097 E(CDIH)=47.334 E(NOE )=29.636 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1544.788 E(kin)=816.294 temperature=1018.037 | | Etotal =728.494 grad(E)=57.530 E(BOND)=237.618 E(ANGL)=345.355 | | E(IMPR)=68.020 E(VDW )=18.060 E(CDIH)=42.491 E(NOE )=16.950 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1547.584 E(kin)=786.558 temperature=980.952 | | Etotal =761.025 grad(E)=63.153 E(BOND)=254.489 E(ANGL)=358.941 | | E(IMPR)=79.920 E(VDW )=18.610 E(CDIH)=39.218 E(NOE )=9.848 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1559.025 E(kin)=820.400 temperature=1023.157 | | Etotal =738.625 grad(E)=60.269 E(BOND)=213.617 E(ANGL)=365.636 | | E(IMPR)=91.860 E(VDW )=17.405 E(CDIH)=34.206 E(NOE )=15.902 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1542.069 E(kin)=809.642 temperature=1009.741 | | Etotal =732.427 grad(E)=59.066 E(BOND)=238.449 E(ANGL)=336.952 | | E(IMPR)=89.740 E(VDW )=16.262 E(CDIH)=29.637 E(NOE )=21.387 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1567.303 E(kin)=788.909 temperature=983.883 | | Etotal =778.394 grad(E)=61.178 E(BOND)=221.882 E(ANGL)=409.672 | | E(IMPR)=84.144 E(VDW )=15.925 E(CDIH)=26.422 E(NOE )=20.348 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1591.142 E(kin)=837.081 temperature=1043.962 | | Etotal =754.061 grad(E)=57.933 E(BOND)=243.592 E(ANGL)=338.406 | | E(IMPR)=93.805 E(VDW )=19.238 E(CDIH)=33.582 E(NOE )=25.438 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1573.925 E(kin)=779.071 temperature=971.614 | | Etotal =794.854 grad(E)=61.415 E(BOND)=229.564 E(ANGL)=397.435 | | E(IMPR)=96.204 E(VDW )=19.145 E(CDIH)=28.161 E(NOE )=24.344 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1569.435 E(kin)=812.958 temperature=1013.877 | | Etotal =756.476 grad(E)=62.094 E(BOND)=242.682 E(ANGL)=369.521 | | E(IMPR)=88.347 E(VDW )=20.578 E(CDIH)=24.530 E(NOE )=10.819 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1583.025 E(kin)=784.550 temperature=978.448 | | Etotal =798.474 grad(E)=61.951 E(BOND)=260.901 E(ANGL)=389.065 | | E(IMPR)=77.782 E(VDW )=19.136 E(CDIH)=33.147 E(NOE )=18.442 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1566.460 E(kin)=798.332 temperature=995.636 | | Etotal =768.127 grad(E)=62.957 E(BOND)=258.664 E(ANGL)=375.393 | | E(IMPR)=65.415 E(VDW )=18.730 E(CDIH)=36.656 E(NOE )=13.269 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1577.363 E(kin)=758.215 temperature=945.603 | | Etotal =819.148 grad(E)=62.582 E(BOND)=248.269 E(ANGL)=415.308 | | E(IMPR)=79.904 E(VDW )=18.107 E(CDIH)=36.075 E(NOE )=21.485 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1599.095 E(kin)=764.035 temperature=952.862 | | Etotal =835.060 grad(E)=61.150 E(BOND)=268.751 E(ANGL)=409.605 | | E(IMPR)=77.291 E(VDW )=17.927 E(CDIH)=37.149 E(NOE )=24.337 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1586.732 E(kin)=782.010 temperature=975.280 | | Etotal =804.722 grad(E)=62.685 E(BOND)=263.527 E(ANGL)=396.418 | | E(IMPR)=71.609 E(VDW )=18.511 E(CDIH)=36.226 E(NOE )=18.430 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1596.739 E(kin)=810.644 temperature=1010.990 | | Etotal =786.096 grad(E)=60.766 E(BOND)=265.624 E(ANGL)=362.668 | | E(IMPR)=71.538 E(VDW )=21.102 E(CDIH)=38.148 E(NOE )=27.015 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1621.816 E(kin)=789.865 temperature=985.076 | | Etotal =831.952 grad(E)=60.532 E(BOND)=240.532 E(ANGL)=420.766 | | E(IMPR)=79.004 E(VDW )=20.989 E(CDIH)=48.924 E(NOE )=21.736 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1645.136 E(kin)=737.845 temperature=920.199 | | Etotal =907.291 grad(E)=64.299 E(BOND)=268.031 E(ANGL)=434.259 | | E(IMPR)=116.029 E(VDW )=21.849 E(CDIH)=45.921 E(NOE )=21.204 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1617.291 E(kin)=773.900 temperature=965.166 | | Etotal =843.390 grad(E)=61.589 E(BOND)=244.239 E(ANGL)=398.789 | | E(IMPR)=105.325 E(VDW )=21.883 E(CDIH)=51.585 E(NOE )=21.570 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1602.950 E(kin)=821.021 temperature=1023.932 | | Etotal =781.929 grad(E)=57.719 E(BOND)=223.202 E(ANGL)=390.784 | | E(IMPR)=91.050 E(VDW )=19.562 E(CDIH)=39.283 E(NOE )=18.048 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1626.956 E(kin)=798.278 temperature=995.568 | | Etotal =828.678 grad(E)=60.619 E(BOND)=252.317 E(ANGL)=385.837 | | E(IMPR)=104.411 E(VDW )=17.586 E(CDIH)=39.729 E(NOE )=28.797 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1628.897 E(kin)=781.847 temperature=975.077 | | Etotal =847.050 grad(E)=63.656 E(BOND)=256.813 E(ANGL)=406.904 | | E(IMPR)=100.099 E(VDW )=18.268 E(CDIH)=45.922 E(NOE )=19.044 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1623.902 E(kin)=844.141 temperature=1052.766 | | Etotal =779.761 grad(E)=57.928 E(BOND)=206.069 E(ANGL)=398.228 | | E(IMPR)=100.912 E(VDW )=18.842 E(CDIH)=45.734 E(NOE )=9.976 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1617.857 E(kin)=781.471 temperature=974.608 | | Etotal =836.385 grad(E)=62.971 E(BOND)=245.633 E(ANGL)=421.534 | | E(IMPR)=87.759 E(VDW )=18.712 E(CDIH)=52.725 E(NOE )=10.022 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1618.169 E(kin)=782.037 temperature=975.313 | | Etotal =836.133 grad(E)=65.324 E(BOND)=273.695 E(ANGL)=392.611 | | E(IMPR)=92.992 E(VDW )=17.600 E(CDIH)=42.882 E(NOE )=16.352 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1609.512 E(kin)=852.727 temperature=1063.474 | | Etotal =756.785 grad(E)=60.050 E(BOND)=249.893 E(ANGL)=348.380 | | E(IMPR)=74.650 E(VDW )=16.147 E(CDIH)=40.929 E(NOE )=26.786 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1594.482 E(kin)=860.900 temperature=1073.667 | | Etotal =733.582 grad(E)=59.571 E(BOND)=244.283 E(ANGL)=321.861 | | E(IMPR)=87.873 E(VDW )=16.823 E(CDIH)=39.541 E(NOE )=23.200 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1588.440 E(kin)=787.364 temperature=981.957 | | Etotal =801.076 grad(E)=63.859 E(BOND)=268.400 E(ANGL)=376.522 | | E(IMPR)=92.001 E(VDW )=16.114 E(CDIH)=28.817 E(NOE )=19.223 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1604.746 E(kin)=834.686 temperature=1040.975 | | Etotal =770.060 grad(E)=61.413 E(BOND)=246.904 E(ANGL)=380.292 | | E(IMPR)=79.014 E(VDW )=14.733 E(CDIH)=36.254 E(NOE )=12.863 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1566.906 E(kin)=839.174 temperature=1046.572 | | Etotal =727.732 grad(E)=59.711 E(BOND)=230.712 E(ANGL)=358.617 | | E(IMPR)=71.484 E(VDW )=14.326 E(CDIH)=34.850 E(NOE )=17.743 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1541.827 E(kin)=799.289 temperature=996.829 | | Etotal =742.538 grad(E)=61.467 E(BOND)=229.117 E(ANGL)=366.227 | | E(IMPR)=83.876 E(VDW )=14.824 E(CDIH)=38.029 E(NOE )=10.465 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1588.597 E(kin)=814.121 temperature=1015.327 | | Etotal =774.475 grad(E)=62.493 E(BOND)=268.359 E(ANGL)=349.032 | | E(IMPR)=99.108 E(VDW )=16.958 E(CDIH)=29.183 E(NOE )=11.836 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1568.004 E(kin)=833.387 temperature=1039.354 | | Etotal =734.617 grad(E)=59.196 E(BOND)=207.799 E(ANGL)=373.850 | | E(IMPR)=85.141 E(VDW )=16.748 E(CDIH)=30.525 E(NOE )=20.554 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1604.244 E(kin)=822.731 temperature=1026.065 | | Etotal =781.512 grad(E)=63.569 E(BOND)=224.565 E(ANGL)=413.100 | | E(IMPR)=72.778 E(VDW )=18.266 E(CDIH)=35.733 E(NOE )=17.070 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1599.820 E(kin)=804.947 temperature=1003.885 | | Etotal =794.874 grad(E)=64.395 E(BOND)=273.128 E(ANGL)=379.343 | | E(IMPR)=73.769 E(VDW )=18.777 E(CDIH)=33.206 E(NOE )=16.651 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1615.028 E(kin)=810.885 temperature=1011.291 | | Etotal =804.143 grad(E)=64.008 E(BOND)=273.256 E(ANGL)=366.162 | | E(IMPR)=74.115 E(VDW )=18.595 E(CDIH)=46.686 E(NOE )=25.329 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1653.038 E(kin)=841.070 temperature=1048.937 | | Etotal =811.967 grad(E)=64.704 E(BOND)=265.017 E(ANGL)=377.661 | | E(IMPR)=84.548 E(VDW )=18.989 E(CDIH)=37.759 E(NOE )=27.992 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1607.061 E(kin)=764.071 temperature=952.907 | | Etotal =842.991 grad(E)=66.853 E(BOND)=259.178 E(ANGL)=431.461 | | E(IMPR)=78.329 E(VDW )=20.991 E(CDIH)=36.083 E(NOE )=16.949 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1605.621 E(kin)=780.566 temperature=973.479 | | Etotal =825.055 grad(E)=66.216 E(BOND)=265.303 E(ANGL)=406.580 | | E(IMPR)=75.033 E(VDW )=23.693 E(CDIH)=33.443 E(NOE )=21.003 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1605.329 E(kin)=806.883 temperature=1006.300 | | Etotal =798.446 grad(E)=62.786 E(BOND)=250.737 E(ANGL)=366.871 | | E(IMPR)=90.072 E(VDW )=27.275 E(CDIH)=40.024 E(NOE )=23.466 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1605.525 E(kin)=751.770 temperature=937.566 | | Etotal =853.755 grad(E)=66.272 E(BOND)=266.136 E(ANGL)=404.256 | | E(IMPR)=96.475 E(VDW )=28.685 E(CDIH)=33.111 E(NOE )=25.092 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1595.370 E(kin)=788.927 temperature=983.906 | | Etotal =806.443 grad(E)=63.292 E(BOND)=270.256 E(ANGL)=385.497 | | E(IMPR)=80.393 E(VDW )=25.806 E(CDIH)=30.735 E(NOE )=13.756 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1592.487 E(kin)=819.896 temperature=1022.529 | | Etotal =772.591 grad(E)=61.736 E(BOND)=251.268 E(ANGL)=387.247 | | E(IMPR)=64.622 E(VDW )=26.367 E(CDIH)=30.352 E(NOE )=12.735 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1591.089 E(kin)=814.102 temperature=1015.303 | | Etotal =776.987 grad(E)=64.908 E(BOND)=260.336 E(ANGL)=363.073 | | E(IMPR)=88.905 E(VDW )=26.194 E(CDIH)=30.108 E(NOE )=8.370 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1609.565 E(kin)=780.671 temperature=973.609 | | Etotal =828.894 grad(E)=65.962 E(BOND)=282.449 E(ANGL)=368.720 | | E(IMPR)=95.273 E(VDW )=25.711 E(CDIH)=38.774 E(NOE )=17.968 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1613.681 E(kin)=820.441 temperature=1023.209 | | Etotal =793.240 grad(E)=61.772 E(BOND)=277.701 E(ANGL)=359.493 | | E(IMPR)=84.309 E(VDW )=25.339 E(CDIH)=35.216 E(NOE )=11.181 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1603.912 E(kin)=816.651 temperature=1018.482 | | Etotal =787.261 grad(E)=65.047 E(BOND)=295.933 E(ANGL)=350.093 | | E(IMPR)=80.145 E(VDW )=24.072 E(CDIH)=33.597 E(NOE )=3.422 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1585.348 E(kin)=824.370 temperature=1028.109 | | Etotal =760.978 grad(E)=63.458 E(BOND)=274.199 E(ANGL)=328.055 | | E(IMPR)=77.957 E(VDW )=23.126 E(CDIH)=33.551 E(NOE )=24.090 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1596.243 E(kin)=784.672 temperature=978.599 | | Etotal =811.571 grad(E)=62.116 E(BOND)=253.622 E(ANGL)=386.746 | | E(IMPR)=91.675 E(VDW )=24.039 E(CDIH)=30.199 E(NOE )=25.290 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1613.566 E(kin)=788.027 temperature=982.783 | | Etotal =825.539 grad(E)=66.720 E(BOND)=287.198 E(ANGL)=396.074 | | E(IMPR)=72.715 E(VDW )=24.845 E(CDIH)=29.886 E(NOE )=14.822 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1586.067 E(kin)=778.949 temperature=971.463 | | Etotal =807.118 grad(E)=66.028 E(BOND)=290.673 E(ANGL)=379.788 | | E(IMPR)=76.968 E(VDW )=21.664 E(CDIH)=28.953 E(NOE )=9.072 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1577.864 E(kin)=841.563 temperature=1049.551 | | Etotal =736.301 grad(E)=62.343 E(BOND)=246.385 E(ANGL)=362.400 | | E(IMPR)=62.694 E(VDW )=20.899 E(CDIH)=28.259 E(NOE )=15.664 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1557.859 E(kin)=816.041 temperature=1017.721 | | Etotal =741.818 grad(E)=62.611 E(BOND)=246.984 E(ANGL)=355.809 | | E(IMPR)=81.181 E(VDW )=20.664 E(CDIH)=24.661 E(NOE )=12.520 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1556.053 E(kin)=851.676 temperature=1062.164 | | Etotal =704.376 grad(E)=61.904 E(BOND)=228.276 E(ANGL)=354.661 | | E(IMPR)=58.754 E(VDW )=21.327 E(CDIH)=28.983 E(NOE )=12.375 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1560.650 E(kin)=790.832 temperature=986.282 | | Etotal =769.818 grad(E)=61.604 E(BOND)=216.213 E(ANGL)=401.772 | | E(IMPR)=93.021 E(VDW )=19.974 E(CDIH)=29.226 E(NOE )=9.612 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1574.920 E(kin)=832.871 temperature=1038.711 | | Etotal =742.049 grad(E)=64.415 E(BOND)=247.138 E(ANGL)=368.613 | | E(IMPR)=64.425 E(VDW )=19.319 E(CDIH)=30.224 E(NOE )=12.331 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1567.259 E(kin)=844.773 temperature=1053.554 | | Etotal =722.487 grad(E)=60.869 E(BOND)=236.001 E(ANGL)=357.864 | | E(IMPR)=68.758 E(VDW )=18.183 E(CDIH)=30.505 E(NOE )=11.177 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1582.308 E(kin)=822.278 temperature=1025.500 | | Etotal =760.029 grad(E)=63.091 E(BOND)=246.120 E(ANGL)=371.636 | | E(IMPR)=76.017 E(VDW )=17.324 E(CDIH)=27.822 E(NOE )=21.110 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1594.812 E(kin)=779.944 temperature=972.703 | | Etotal =814.868 grad(E)=63.314 E(BOND)=266.433 E(ANGL)=399.571 | | E(IMPR)=82.150 E(VDW )=14.535 E(CDIH)=33.111 E(NOE )=19.069 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1596.480 E(kin)=794.302 temperature=990.609 | | Etotal =802.178 grad(E)=66.595 E(BOND)=249.294 E(ANGL)=406.815 | | E(IMPR)=71.674 E(VDW )=15.282 E(CDIH)=39.872 E(NOE )=19.240 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1632.747 E(kin)=871.620 temperature=1087.036 | | Etotal =761.127 grad(E)=64.240 E(BOND)=240.545 E(ANGL)=376.168 | | E(IMPR)=66.156 E(VDW )=15.958 E(CDIH)=38.536 E(NOE )=23.764 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1608.634 E(kin)=787.017 temperature=981.524 | | Etotal =821.617 grad(E)=68.477 E(BOND)=275.723 E(ANGL)=413.119 | | E(IMPR)=67.677 E(VDW )=14.469 E(CDIH)=24.817 E(NOE )=25.810 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1590.196 E(kin)=766.284 temperature=955.667 | | Etotal =823.912 grad(E)=70.011 E(BOND)=327.934 E(ANGL)=365.020 | | E(IMPR)=70.818 E(VDW )=13.566 E(CDIH)=31.509 E(NOE )=15.065 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1569.445 E(kin)=813.760 temperature=1014.877 | | Etotal =755.684 grad(E)=64.513 E(BOND)=254.785 E(ANGL)=364.000 | | E(IMPR)=81.414 E(VDW )=15.262 E(CDIH)=30.213 E(NOE )=10.010 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1574.913 E(kin)=813.716 temperature=1014.822 | | Etotal =761.197 grad(E)=64.896 E(BOND)=265.619 E(ANGL)=356.136 | | E(IMPR)=74.147 E(VDW )=16.686 E(CDIH)=25.255 E(NOE )=23.352 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1589.119 E(kin)=826.868 temperature=1031.224 | | Etotal =762.251 grad(E)=65.884 E(BOND)=288.412 E(ANGL)=340.581 | | E(IMPR)=71.962 E(VDW )=17.573 E(CDIH)=23.028 E(NOE )=20.694 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1593.110 E(kin)=808.668 temperature=1008.526 | | Etotal =784.442 grad(E)=67.513 E(BOND)=278.503 E(ANGL)=359.696 | | E(IMPR)=76.532 E(VDW )=17.932 E(CDIH)=35.229 E(NOE )=16.550 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1601.730 E(kin)=794.929 temperature=991.391 | | Etotal =806.802 grad(E)=68.520 E(BOND)=293.052 E(ANGL)=363.315 | | E(IMPR)=82.668 E(VDW )=17.993 E(CDIH)=39.583 E(NOE )=10.191 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1604.006 E(kin)=814.420 temperature=1015.699 | | Etotal =789.586 grad(E)=65.521 E(BOND)=280.866 E(ANGL)=365.559 | | E(IMPR)=73.372 E(VDW )=19.576 E(CDIH)=35.148 E(NOE )=15.066 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1593.308 E(kin)=800.226 temperature=997.997 | | Etotal =793.082 grad(E)=68.184 E(BOND)=321.399 E(ANGL)=338.208 | | E(IMPR)=70.958 E(VDW )=19.569 E(CDIH)=36.140 E(NOE )=6.808 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1584.674 E(kin)=791.827 temperature=987.523 | | Etotal =792.847 grad(E)=67.742 E(BOND)=292.259 E(ANGL)=364.351 | | E(IMPR)=67.263 E(VDW )=17.777 E(CDIH)=31.018 E(NOE )=20.179 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1628.168 E(kin)=765.169 temperature=954.277 | | Etotal =862.999 grad(E)=72.323 E(BOND)=345.205 E(ANGL)=365.019 | | E(IMPR)=80.170 E(VDW )=17.741 E(CDIH)=37.780 E(NOE )=17.085 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1620.514 E(kin)=818.528 temperature=1020.823 | | Etotal =801.986 grad(E)=68.763 E(BOND)=287.063 E(ANGL)=353.017 | | E(IMPR)=73.200 E(VDW )=18.399 E(CDIH)=42.145 E(NOE )=28.162 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1594.811 E(kin)=758.620 temperature=946.109 | | Etotal =836.191 grad(E)=68.860 E(BOND)=286.794 E(ANGL)=402.150 | | E(IMPR)=71.497 E(VDW )=19.958 E(CDIH)=42.880 E(NOE )=12.912 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1590.535 E(kin)=791.987 temperature=987.723 | | Etotal =798.547 grad(E)=65.181 E(BOND)=278.786 E(ANGL)=363.175 | | E(IMPR)=60.991 E(VDW )=20.102 E(CDIH)=53.172 E(NOE )=22.323 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1603.893 E(kin)=804.006 temperature=1002.712 | | Etotal =799.887 grad(E)=65.154 E(BOND)=298.455 E(ANGL)=343.310 | | E(IMPR)=74.070 E(VDW )=21.269 E(CDIH)=46.890 E(NOE )=15.893 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1635.848 E(kin)=839.102 temperature=1046.482 | | Etotal =796.745 grad(E)=66.527 E(BOND)=247.440 E(ANGL)=393.491 | | E(IMPR)=68.078 E(VDW )=21.705 E(CDIH)=46.003 E(NOE )=20.028 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1631.294 E(kin)=800.741 temperature=998.640 | | Etotal =830.553 grad(E)=68.507 E(BOND)=293.825 E(ANGL)=389.476 | | E(IMPR)=50.689 E(VDW )=20.643 E(CDIH)=49.285 E(NOE )=26.636 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1625.677 E(kin)=817.711 temperature=1019.804 | | Etotal =807.966 grad(E)=65.579 E(BOND)=269.062 E(ANGL)=372.613 | | E(IMPR)=81.014 E(VDW )=21.316 E(CDIH)=54.185 E(NOE )=9.776 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1648.809 E(kin)=755.095 temperature=941.712 | | Etotal =893.714 grad(E)=70.919 E(BOND)=316.816 E(ANGL)=408.525 | | E(IMPR)=78.734 E(VDW )=22.102 E(CDIH)=52.717 E(NOE )=14.819 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1621.384 E(kin)=772.060 temperature=962.871 | | Etotal =849.324 grad(E)=69.120 E(BOND)=332.131 E(ANGL)=374.010 | | E(IMPR)=69.345 E(VDW )=21.813 E(CDIH)=42.884 E(NOE )=9.140 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1615.530 E(kin)=857.653 temperature=1069.618 | | Etotal =757.876 grad(E)=64.620 E(BOND)=256.661 E(ANGL)=360.308 | | E(IMPR)=77.599 E(VDW )=21.249 E(CDIH)=29.880 E(NOE )=12.180 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1640.916 E(kin)=841.066 temperature=1048.931 | | Etotal =799.850 grad(E)=66.315 E(BOND)=289.557 E(ANGL)=360.084 | | E(IMPR)=82.563 E(VDW )=22.469 E(CDIH)=26.975 E(NOE )=18.202 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1615.110 E(kin)=810.296 temperature=1010.557 | | Etotal =804.814 grad(E)=70.056 E(BOND)=302.526 E(ANGL)=357.815 | | E(IMPR)=70.586 E(VDW )=25.598 E(CDIH)=36.376 E(NOE )=11.913 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1624.840 E(kin)=756.888 temperature=943.949 | | Etotal =867.952 grad(E)=69.826 E(BOND)=312.228 E(ANGL)=405.979 | | E(IMPR)=82.051 E(VDW )=23.666 E(CDIH)=37.218 E(NOE )=6.811 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1608.154 E(kin)=822.063 temperature=1025.232 | | Etotal =786.091 grad(E)=67.577 E(BOND)=287.885 E(ANGL)=389.254 | | E(IMPR)=50.118 E(VDW )=20.581 E(CDIH)=31.905 E(NOE )=6.348 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1609.025 E(kin)=762.179 temperature=950.547 | | Etotal =846.846 grad(E)=68.671 E(BOND)=247.497 E(ANGL)=444.440 | | E(IMPR)=89.292 E(VDW )=17.312 E(CDIH)=33.898 E(NOE )=14.406 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1605.994 E(kin)=824.916 temperature=1028.789 | | Etotal =781.078 grad(E)=68.108 E(BOND)=291.689 E(ANGL)=350.891 | | E(IMPR)=61.826 E(VDW )=16.566 E(CDIH)=33.789 E(NOE )=26.317 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1586.026 E(kin)=760.911 temperature=948.966 | | Etotal =825.115 grad(E)=68.932 E(BOND)=272.154 E(ANGL)=406.005 | | E(IMPR)=78.643 E(VDW )=15.658 E(CDIH)=31.666 E(NOE )=20.989 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1583.964 E(kin)=823.195 temperature=1026.644 | | Etotal =760.768 grad(E)=65.675 E(BOND)=258.545 E(ANGL)=368.768 | | E(IMPR)=61.094 E(VDW )=16.257 E(CDIH)=32.485 E(NOE )=23.620 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1595.014 E(kin)=788.043 temperature=982.804 | | Etotal =806.970 grad(E)=65.854 E(BOND)=271.346 E(ANGL)=354.722 | | E(IMPR)=102.781 E(VDW )=17.250 E(CDIH)=35.093 E(NOE )=25.779 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1610.159 E(kin)=832.691 temperature=1038.486 | | Etotal =777.468 grad(E)=64.302 E(BOND)=232.036 E(ANGL)=378.976 | | E(IMPR)=91.079 E(VDW )=17.034 E(CDIH)=39.009 E(NOE )=19.335 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1648.271 E(kin)=773.400 temperature=964.542 | | Etotal =874.871 grad(E)=68.926 E(BOND)=308.608 E(ANGL)=400.489 | | E(IMPR)=94.564 E(VDW )=16.733 E(CDIH)=30.217 E(NOE )=24.261 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1634.579 E(kin)=824.075 temperature=1027.741 | | Etotal =810.504 grad(E)=64.702 E(BOND)=274.376 E(ANGL)=355.672 | | E(IMPR)=93.220 E(VDW )=15.997 E(CDIH)=31.732 E(NOE )=39.507 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1610.546 E(kin)=802.210 temperature=1000.472 | | Etotal =808.336 grad(E)=66.648 E(BOND)=286.604 E(ANGL)=369.732 | | E(IMPR)=78.663 E(VDW )=16.408 E(CDIH)=36.861 E(NOE )=20.067 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1614.455 E(kin)=777.076 temperature=969.127 | | Etotal =837.379 grad(E)=69.808 E(BOND)=287.190 E(ANGL)=401.801 | | E(IMPR)=65.628 E(VDW )=17.311 E(CDIH)=44.838 E(NOE )=20.611 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1633.984 E(kin)=786.373 temperature=980.721 | | Etotal =847.611 grad(E)=69.351 E(BOND)=310.318 E(ANGL)=385.833 | | E(IMPR)=74.544 E(VDW )=15.737 E(CDIH)=44.897 E(NOE )=16.283 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1600.140 E(kin)=785.702 temperature=979.883 | | Etotal =814.438 grad(E)=69.373 E(BOND)=307.884 E(ANGL)=365.697 | | E(IMPR)=76.718 E(VDW )=15.158 E(CDIH)=35.373 E(NOE )=13.609 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1558.160 E(kin)=809.241 temperature=1009.241 | | Etotal =748.919 grad(E)=64.863 E(BOND)=262.690 E(ANGL)=360.261 | | E(IMPR)=63.929 E(VDW )=14.063 E(CDIH)=28.744 E(NOE )=19.233 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1579.609 E(kin)=833.208 temperature=1039.131 | | Etotal =746.401 grad(E)=64.544 E(BOND)=264.568 E(ANGL)=364.310 | | E(IMPR)=59.851 E(VDW )=14.028 E(CDIH)=26.010 E(NOE )=17.635 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1584.691 E(kin)=809.437 temperature=1009.485 | | Etotal =775.254 grad(E)=65.809 E(BOND)=278.717 E(ANGL)=353.963 | | E(IMPR)=74.388 E(VDW )=14.898 E(CDIH)=35.702 E(NOE )=17.587 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1586.099 E(kin)=785.685 temperature=979.862 | | Etotal =800.415 grad(E)=69.773 E(BOND)=265.075 E(ANGL)=399.217 | | E(IMPR)=69.718 E(VDW )=14.619 E(CDIH)=43.227 E(NOE )=8.558 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1620.522 E(kin)=754.214 temperature=940.614 | | Etotal =866.308 grad(E)=70.194 E(BOND)=278.718 E(ANGL)=430.301 | | E(IMPR)=82.448 E(VDW )=15.351 E(CDIH)=48.034 E(NOE )=11.456 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1591.857 E(kin)=817.155 temperature=1019.110 | | Etotal =774.702 grad(E)=66.613 E(BOND)=276.623 E(ANGL)=353.936 | | E(IMPR)=85.539 E(VDW )=17.736 E(CDIH)=34.914 E(NOE )=5.953 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1607.503 E(kin)=785.110 temperature=979.146 | | Etotal =822.393 grad(E)=67.909 E(BOND)=263.664 E(ANGL)=374.145 | | E(IMPR)=107.616 E(VDW )=19.122 E(CDIH)=41.715 E(NOE )=16.131 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1624.502 E(kin)=808.782 temperature=1008.669 | | Etotal =815.719 grad(E)=66.554 E(BOND)=274.876 E(ANGL)=380.165 | | E(IMPR)=82.553 E(VDW )=21.984 E(CDIH)=35.521 E(NOE )=20.619 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1619.528 E(kin)=812.488 temperature=1013.291 | | Etotal =807.040 grad(E)=68.042 E(BOND)=295.274 E(ANGL)=368.514 | | E(IMPR)=60.195 E(VDW )=21.895 E(CDIH)=45.475 E(NOE )=15.688 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1613.803 E(kin)=777.579 temperature=969.754 | | Etotal =836.224 grad(E)=67.716 E(BOND)=274.532 E(ANGL)=390.110 | | E(IMPR)=98.777 E(VDW )=19.485 E(CDIH)=29.826 E(NOE )=23.494 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1596.288 E(kin)=781.350 temperature=974.456 | | Etotal =814.938 grad(E)=67.822 E(BOND)=292.374 E(ANGL)=380.850 | | E(IMPR)=77.898 E(VDW )=15.389 E(CDIH)=28.300 E(NOE )=20.127 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1593.828 E(kin)=810.454 temperature=1010.754 | | Etotal =783.374 grad(E)=67.070 E(BOND)=270.772 E(ANGL)=367.210 | | E(IMPR)=70.591 E(VDW )=16.625 E(CDIH)=39.857 E(NOE )=18.318 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1591.620 E(kin)=753.632 temperature=939.888 | | Etotal =837.988 grad(E)=69.759 E(BOND)=294.555 E(ANGL)=368.436 | | E(IMPR)=98.710 E(VDW )=18.560 E(CDIH)=35.189 E(NOE )=22.538 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1587.894 E(kin)=825.673 temperature=1029.733 | | Etotal =762.222 grad(E)=64.078 E(BOND)=272.019 E(ANGL)=328.746 | | E(IMPR)=91.993 E(VDW )=21.280 E(CDIH)=27.782 E(NOE )=20.401 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1581.507 E(kin)=853.548 temperature=1064.498 | | Etotal =727.959 grad(E)=62.344 E(BOND)=253.294 E(ANGL)=321.528 | | E(IMPR)=75.776 E(VDW )=22.973 E(CDIH)=31.058 E(NOE )=23.331 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1590.943 E(kin)=784.215 temperature=978.030 | | Etotal =806.727 grad(E)=67.482 E(BOND)=247.270 E(ANGL)=388.530 | | E(IMPR)=95.384 E(VDW )=25.301 E(CDIH)=39.729 E(NOE )=10.514 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1619.978 E(kin)=822.480 temperature=1025.752 | | Etotal =797.498 grad(E)=65.380 E(BOND)=258.609 E(ANGL)=360.294 | | E(IMPR)=91.507 E(VDW )=28.480 E(CDIH)=40.205 E(NOE )=18.404 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1605.629 E(kin)=836.038 temperature=1042.660 | | Etotal =769.591 grad(E)=64.653 E(BOND)=233.164 E(ANGL)=363.884 | | E(IMPR)=84.225 E(VDW )=28.393 E(CDIH)=40.605 E(NOE )=19.320 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1612.819 E(kin)=799.695 temperature=997.335 | | Etotal =813.124 grad(E)=64.549 E(BOND)=291.526 E(ANGL)=351.025 | | E(IMPR)=91.539 E(VDW )=25.986 E(CDIH)=34.649 E(NOE )=18.400 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1644.879 E(kin)=798.339 temperature=995.645 | | Etotal =846.540 grad(E)=68.189 E(BOND)=278.589 E(ANGL)=365.652 | | E(IMPR)=109.499 E(VDW )=24.011 E(CDIH)=46.260 E(NOE )=22.530 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1649.625 E(kin)=827.247 temperature=1031.697 | | Etotal =822.378 grad(E)=64.368 E(BOND)=251.493 E(ANGL)=390.383 | | E(IMPR)=75.171 E(VDW )=25.369 E(CDIH)=47.268 E(NOE )=32.694 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1620.446 E(kin)=787.381 temperature=981.978 | | Etotal =833.065 grad(E)=67.558 E(BOND)=306.055 E(ANGL)=368.387 | | E(IMPR)=68.285 E(VDW )=24.837 E(CDIH)=52.788 E(NOE )=12.712 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1652.279 E(kin)=804.047 temperature=1002.763 | | Etotal =848.232 grad(E)=65.169 E(BOND)=281.122 E(ANGL)=381.061 | | E(IMPR)=93.343 E(VDW )=23.395 E(CDIH)=57.298 E(NOE )=12.014 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1646.669 E(kin)=757.308 temperature=944.473 | | Etotal =889.361 grad(E)=67.771 E(BOND)=307.303 E(ANGL)=402.517 | | E(IMPR)=96.051 E(VDW )=23.402 E(CDIH)=45.379 E(NOE )=14.709 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1640.557 E(kin)=803.151 temperature=1001.646 | | Etotal =837.406 grad(E)=67.001 E(BOND)=292.789 E(ANGL)=356.819 | | E(IMPR)=84.352 E(VDW )=21.545 E(CDIH)=51.063 E(NOE )=30.840 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1645.697 E(kin)=834.993 temperature=1041.357 | | Etotal =810.704 grad(E)=65.910 E(BOND)=251.866 E(ANGL)=385.368 | | E(IMPR)=92.209 E(VDW )=21.433 E(CDIH)=44.111 E(NOE )=15.718 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1601.487 E(kin)=787.743 temperature=982.430 | | Etotal =813.744 grad(E)=67.497 E(BOND)=300.364 E(ANGL)=352.028 | | E(IMPR)=91.862 E(VDW )=20.727 E(CDIH)=34.804 E(NOE )=13.959 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1563.423 E(kin)=779.256 temperature=971.845 | | Etotal =784.167 grad(E)=65.549 E(BOND)=251.763 E(ANGL)=375.809 | | E(IMPR)=91.617 E(VDW )=19.253 E(CDIH)=29.490 E(NOE )=16.235 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1596.940 E(kin)=820.780 temperature=1023.631 | | Etotal =776.160 grad(E)=66.388 E(BOND)=276.572 E(ANGL)=351.819 | | E(IMPR)=86.297 E(VDW )=17.232 E(CDIH)=34.872 E(NOE )=9.367 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1581.890 E(kin)=812.078 temperature=1012.779 | | Etotal =769.812 grad(E)=64.225 E(BOND)=242.358 E(ANGL)=379.415 | | E(IMPR)=80.393 E(VDW )=15.779 E(CDIH)=33.761 E(NOE )=18.106 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1606.948 E(kin)=793.229 temperature=989.271 | | Etotal =813.720 grad(E)=65.948 E(BOND)=264.657 E(ANGL)=394.320 | | E(IMPR)=79.195 E(VDW )=15.765 E(CDIH)=32.502 E(NOE )=27.280 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1600.254 E(kin)=857.188 temperature=1069.037 | | Etotal =743.066 grad(E)=61.685 E(BOND)=229.002 E(ANGL)=358.828 | | E(IMPR)=89.161 E(VDW )=15.853 E(CDIH)=26.627 E(NOE )=23.595 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1603.354 E(kin)=825.721 temperature=1029.794 | | Etotal =777.633 grad(E)=65.945 E(BOND)=254.375 E(ANGL)=376.223 | | E(IMPR)=70.856 E(VDW )=15.024 E(CDIH)=28.560 E(NOE )=32.597 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1611.297 E(kin)=814.956 temperature=1016.369 | | Etotal =796.340 grad(E)=67.061 E(BOND)=260.346 E(ANGL)=379.188 | | E(IMPR)=78.475 E(VDW )=14.710 E(CDIH)=44.535 E(NOE )=19.086 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1577.627 E(kin)=782.676 temperature=976.110 | | Etotal =794.952 grad(E)=63.497 E(BOND)=267.679 E(ANGL)=363.078 | | E(IMPR)=85.424 E(VDW )=13.380 E(CDIH)=42.285 E(NOE )=23.105 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1595.223 E(kin)=838.130 temperature=1045.269 | | Etotal =757.093 grad(E)=64.161 E(BOND)=236.380 E(ANGL)=369.341 | | E(IMPR)=84.212 E(VDW )=13.032 E(CDIH)=33.756 E(NOE )=20.373 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1621.235 E(kin)=831.464 temperature=1036.956 | | Etotal =789.771 grad(E)=63.851 E(BOND)=258.757 E(ANGL)=381.574 | | E(IMPR)=75.691 E(VDW )=13.626 E(CDIH)=34.792 E(NOE )=25.332 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1628.450 E(kin)=784.981 temperature=978.984 | | Etotal =843.469 grad(E)=66.020 E(BOND)=292.528 E(ANGL)=382.006 | | E(IMPR)=78.479 E(VDW )=17.253 E(CDIH)=43.285 E(NOE )=29.919 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1648.308 E(kin)=794.505 temperature=990.863 | | Etotal =853.803 grad(E)=67.238 E(BOND)=263.928 E(ANGL)=426.283 | | E(IMPR)=72.769 E(VDW )=16.971 E(CDIH)=44.742 E(NOE )=29.109 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1620.498 E(kin)=795.540 temperature=992.154 | | Etotal =824.957 grad(E)=64.552 E(BOND)=275.493 E(ANGL)=382.630 | | E(IMPR)=94.827 E(VDW )=16.799 E(CDIH)=40.896 E(NOE )=14.314 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1604.826 E(kin)=798.152 temperature=995.411 | | Etotal =806.674 grad(E)=67.078 E(BOND)=274.238 E(ANGL)=392.782 | | E(IMPR)=72.112 E(VDW )=14.537 E(CDIH)=31.685 E(NOE )=21.321 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1598.879 E(kin)=803.429 temperature=1001.992 | | Etotal =795.450 grad(E)=65.954 E(BOND)=260.304 E(ANGL)=388.474 | | E(IMPR)=83.339 E(VDW )=14.924 E(CDIH)=33.553 E(NOE )=14.857 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1621.015 E(kin)=769.095 temperature=959.173 | | Etotal =851.920 grad(E)=69.624 E(BOND)=329.477 E(ANGL)=360.032 | | E(IMPR)=84.790 E(VDW )=15.689 E(CDIH)=44.872 E(NOE )=17.060 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1615.345 E(kin)=781.926 temperature=975.175 | | Etotal =833.419 grad(E)=67.727 E(BOND)=274.423 E(ANGL)=405.239 | | E(IMPR)=69.368 E(VDW )=15.931 E(CDIH)=41.158 E(NOE )=27.300 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1602.468 E(kin)=808.019 temperature=1007.716 | | Etotal =794.450 grad(E)=63.257 E(BOND)=260.126 E(ANGL)=378.272 | | E(IMPR)=75.820 E(VDW )=16.887 E(CDIH)=37.813 E(NOE )=25.531 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1611.476 E(kin)=813.942 temperature=1015.103 | | Etotal =797.535 grad(E)=65.447 E(BOND)=221.148 E(ANGL)=425.871 | | E(IMPR)=71.646 E(VDW )=17.617 E(CDIH)=43.519 E(NOE )=17.733 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1644.719 E(kin)=808.638 temperature=1008.488 | | Etotal =836.082 grad(E)=65.206 E(BOND)=288.726 E(ANGL)=367.501 | | E(IMPR)=102.201 E(VDW )=16.731 E(CDIH)=45.930 E(NOE )=14.993 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1643.517 E(kin)=833.895 temperature=1039.988 | | Etotal =809.621 grad(E)=67.090 E(BOND)=276.271 E(ANGL)=367.708 | | E(IMPR)=83.912 E(VDW )=17.641 E(CDIH)=49.450 E(NOE )=14.641 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1656.052 E(kin)=814.507 temperature=1015.808 | | Etotal =841.545 grad(E)=66.061 E(BOND)=314.172 E(ANGL)=371.232 | | E(IMPR)=76.260 E(VDW )=17.093 E(CDIH)=45.804 E(NOE )=16.985 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1665.118 E(kin)=772.158 temperature=962.992 | | Etotal =892.961 grad(E)=72.009 E(BOND)=303.501 E(ANGL)=406.916 | | E(IMPR)=95.772 E(VDW )=17.455 E(CDIH)=50.494 E(NOE )=18.822 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1653.595 E(kin)=763.795 temperature=952.563 | | Etotal =889.799 grad(E)=67.446 E(BOND)=290.293 E(ANGL)=446.337 | | E(IMPR)=78.378 E(VDW )=17.692 E(CDIH)=44.501 E(NOE )=12.599 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1630.104 E(kin)=793.129 temperature=989.147 | | Etotal =836.975 grad(E)=69.103 E(BOND)=283.530 E(ANGL)=395.141 | | E(IMPR)=83.632 E(VDW )=17.819 E(CDIH)=44.500 E(NOE )=12.353 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1613.559 E(kin)=772.958 temperature=963.990 | | Etotal =840.601 grad(E)=66.681 E(BOND)=323.880 E(ANGL)=348.990 | | E(IMPR)=92.721 E(VDW )=17.588 E(CDIH)=42.366 E(NOE )=15.056 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1594.228 E(kin)=777.108 temperature=969.167 | | Etotal =817.119 grad(E)=64.017 E(BOND)=252.065 E(ANGL)=400.452 | | E(IMPR)=92.522 E(VDW )=16.844 E(CDIH)=43.074 E(NOE )=12.163 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1595.325 E(kin)=844.152 temperature=1052.779 | | Etotal =751.173 grad(E)=63.910 E(BOND)=248.182 E(ANGL)=359.046 | | E(IMPR)=75.178 E(VDW )=17.978 E(CDIH)=44.734 E(NOE )=6.054 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1609.419 E(kin)=814.762 temperature=1016.126 | | Etotal =794.657 grad(E)=65.410 E(BOND)=295.234 E(ANGL)=356.146 | | E(IMPR)=67.523 E(VDW )=17.736 E(CDIH)=49.680 E(NOE )=8.338 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1618.102 E(kin)=819.431 temperature=1021.949 | | Etotal =798.671 grad(E)=64.483 E(BOND)=270.899 E(ANGL)=364.049 | | E(IMPR)=94.867 E(VDW )=17.389 E(CDIH)=35.570 E(NOE )=15.898 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1632.978 E(kin)=817.543 temperature=1019.595 | | Etotal =815.435 grad(E)=67.913 E(BOND)=273.112 E(ANGL)=395.931 | | E(IMPR)=68.052 E(VDW )=16.841 E(CDIH)=42.910 E(NOE )=18.589 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1620.516 E(kin)=822.015 temperature=1025.172 | | Etotal =798.501 grad(E)=65.131 E(BOND)=286.007 E(ANGL)=358.136 | | E(IMPR)=74.011 E(VDW )=17.509 E(CDIH)=50.918 E(NOE )=11.918 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1641.041 E(kin)=752.047 temperature=937.911 | | Etotal =888.995 grad(E)=70.190 E(BOND)=326.111 E(ANGL)=401.543 | | E(IMPR)=82.710 E(VDW )=17.024 E(CDIH)=45.747 E(NOE )=15.859 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1629.204 E(kin)=814.621 temperature=1015.950 | | Etotal =814.584 grad(E)=66.706 E(BOND)=299.727 E(ANGL)=363.065 | | E(IMPR)=67.734 E(VDW )=18.560 E(CDIH)=45.190 E(NOE )=20.307 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1628.000 E(kin)=824.939 temperature=1028.818 | | Etotal =803.061 grad(E)=64.239 E(BOND)=275.688 E(ANGL)=379.842 | | E(IMPR)=69.049 E(VDW )=19.480 E(CDIH)=40.619 E(NOE )=18.383 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1615.007 E(kin)=794.735 temperature=991.149 | | Etotal =820.272 grad(E)=67.508 E(BOND)=271.727 E(ANGL)=408.831 | | E(IMPR)=66.498 E(VDW )=18.955 E(CDIH)=39.125 E(NOE )=15.137 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1643.619 E(kin)=820.244 temperature=1022.963 | | Etotal =823.375 grad(E)=66.626 E(BOND)=272.263 E(ANGL)=385.862 | | E(IMPR)=83.781 E(VDW )=20.099 E(CDIH)=39.011 E(NOE )=22.359 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1649.003 E(kin)=854.649 temperature=1065.870 | | Etotal =794.355 grad(E)=66.714 E(BOND)=288.813 E(ANGL)=362.051 | | E(IMPR)=69.426 E(VDW )=20.184 E(CDIH)=38.529 E(NOE )=15.351 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1644.958 E(kin)=833.566 temperature=1039.577 | | Etotal =811.392 grad(E)=65.597 E(BOND)=276.606 E(ANGL)=378.658 | | E(IMPR)=74.455 E(VDW )=19.025 E(CDIH)=41.051 E(NOE )=21.598 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1639.676 E(kin)=810.882 temperature=1011.287 | | Etotal =828.794 grad(E)=67.204 E(BOND)=276.800 E(ANGL)=381.810 | | E(IMPR)=94.804 E(VDW )=18.217 E(CDIH)=38.084 E(NOE )=19.078 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1617.070 E(kin)=796.432 temperature=993.266 | | Etotal =820.638 grad(E)=68.455 E(BOND)=294.224 E(ANGL)=355.275 | | E(IMPR)=96.551 E(VDW )=17.894 E(CDIH)=36.616 E(NOE )=20.078 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1619.886 E(kin)=784.957 temperature=978.955 | | Etotal =834.929 grad(E)=69.046 E(BOND)=282.198 E(ANGL)=392.864 | | E(IMPR)=79.787 E(VDW )=17.541 E(CDIH)=43.707 E(NOE )=18.833 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1627.809 E(kin)=786.886 temperature=981.360 | | Etotal =840.923 grad(E)=68.210 E(BOND)=301.255 E(ANGL)=398.514 | | E(IMPR)=66.166 E(VDW )=18.046 E(CDIH)=44.746 E(NOE )=12.196 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1644.765 E(kin)=799.019 temperature=996.493 | | Etotal =845.746 grad(E)=66.461 E(BOND)=277.253 E(ANGL)=412.771 | | E(IMPR)=63.498 E(VDW )=18.241 E(CDIH)=57.191 E(NOE )=16.793 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1625.652 E(kin)=770.551 temperature=960.988 | | Etotal =855.101 grad(E)=69.923 E(BOND)=304.247 E(ANGL)=387.947 | | E(IMPR)=74.248 E(VDW )=18.629 E(CDIH)=49.767 E(NOE )=20.263 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1638.971 E(kin)=820.459 temperature=1023.231 | | Etotal =818.512 grad(E)=64.930 E(BOND)=278.420 E(ANGL)=382.078 | | E(IMPR)=76.429 E(VDW )=19.012 E(CDIH)=48.997 E(NOE )=13.577 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1620.207 E(kin)=794.175 temperature=990.451 | | Etotal =826.033 grad(E)=67.888 E(BOND)=284.840 E(ANGL)=387.648 | | E(IMPR)=87.841 E(VDW )=17.505 E(CDIH)=36.760 E(NOE )=11.439 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1628.415 E(kin)=776.300 temperature=968.159 | | Etotal =852.115 grad(E)=68.395 E(BOND)=288.569 E(ANGL)=408.978 | | E(IMPR)=67.986 E(VDW )=19.687 E(CDIH)=48.063 E(NOE )=18.832 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1628.616 E(kin)=786.774 temperature=981.221 | | Etotal =841.842 grad(E)=70.328 E(BOND)=297.455 E(ANGL)=369.448 | | E(IMPR)=72.966 E(VDW )=20.847 E(CDIH)=48.994 E(NOE )=32.132 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1596.797 E(kin)=827.917 temperature=1032.532 | | Etotal =768.880 grad(E)=63.722 E(BOND)=253.767 E(ANGL)=365.796 | | E(IMPR)=73.818 E(VDW )=23.294 E(CDIH)=40.571 E(NOE )=11.634 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1637.069 E(kin)=794.666 temperature=991.064 | | Etotal =842.403 grad(E)=67.781 E(BOND)=329.122 E(ANGL)=354.225 | | E(IMPR)=72.807 E(VDW )=23.287 E(CDIH)=47.080 E(NOE )=15.883 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1648.735 E(kin)=776.463 temperature=968.361 | | Etotal =872.272 grad(E)=69.957 E(BOND)=307.952 E(ANGL)=396.612 | | E(IMPR)=76.914 E(VDW )=23.155 E(CDIH)=50.098 E(NOE )=17.542 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1606.094 E(kin)=788.879 temperature=983.846 | | Etotal =817.216 grad(E)=64.251 E(BOND)=245.974 E(ANGL)=393.890 | | E(IMPR)=92.131 E(VDW )=23.403 E(CDIH)=46.691 E(NOE )=15.126 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1613.003 E(kin)=805.080 temperature=1004.051 | | Etotal =807.923 grad(E)=64.070 E(BOND)=292.656 E(ANGL)=355.316 | | E(IMPR)=71.131 E(VDW )=23.512 E(CDIH)=44.899 E(NOE )=20.408 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2999.988 E(kin)=794.310 temperature=990.620 | | Etotal =2205.678 grad(E)=156.034 E(BOND)=279.952 E(ANGL)=979.874 | | E(IMPR)=868.421 E(VDW )=24.576 E(CDIH)=43.893 E(NOE )=8.963 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1847.270 E(kin)=864.646 temperature=1078.339 | | Etotal =982.624 grad(E)=101.130 E(BOND)=309.986 E(ANGL)=414.674 | | E(IMPR)=170.021 E(VDW )=23.687 E(CDIH)=46.222 E(NOE )=18.033 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1735.916 E(kin)=804.102 temperature=1002.831 | | Etotal =931.815 grad(E)=97.448 E(BOND)=277.579 E(ANGL)=427.362 | | E(IMPR)=145.967 E(VDW )=21.566 E(CDIH)=45.898 E(NOE )=13.444 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1744.073 E(kin)=833.910 temperature=1040.007 | | Etotal =910.163 grad(E)=96.186 E(BOND)=289.000 E(ANGL)=388.482 | | E(IMPR)=151.475 E(VDW )=20.469 E(CDIH)=45.805 E(NOE )=14.932 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1750.236 E(kin)=818.102 temperature=1020.292 | | Etotal =932.134 grad(E)=101.115 E(BOND)=290.504 E(ANGL)=385.991 | | E(IMPR)=167.916 E(VDW )=19.477 E(CDIH)=44.187 E(NOE )=24.059 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1736.192 E(kin)=795.198 temperature=991.727 | | Etotal =940.994 grad(E)=99.670 E(BOND)=267.310 E(ANGL)=429.393 | | E(IMPR)=166.121 E(VDW )=16.788 E(CDIH)=44.245 E(NOE )=17.137 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1709.335 E(kin)=837.767 temperature=1044.817 | | Etotal =871.568 grad(E)=96.267 E(BOND)=266.855 E(ANGL)=366.868 | | E(IMPR)=150.420 E(VDW )=16.612 E(CDIH)=46.577 E(NOE )=24.236 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1727.533 E(kin)=806.569 temperature=1005.908 | | Etotal =920.965 grad(E)=96.790 E(BOND)=291.924 E(ANGL)=428.125 | | E(IMPR)=122.989 E(VDW )=15.722 E(CDIH)=46.466 E(NOE )=15.739 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1734.488 E(kin)=789.913 temperature=985.135 | | Etotal =944.575 grad(E)=96.229 E(BOND)=247.540 E(ANGL)=461.144 | | E(IMPR)=150.900 E(VDW )=17.883 E(CDIH)=48.964 E(NOE )=18.144 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1720.336 E(kin)=809.205 temperature=1009.196 | | Etotal =911.131 grad(E)=96.954 E(BOND)=313.401 E(ANGL)=378.594 | | E(IMPR)=129.085 E(VDW )=17.405 E(CDIH)=51.372 E(NOE )=21.273 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1701.294 E(kin)=737.636 temperature=919.939 | | Etotal =963.658 grad(E)=99.021 E(BOND)=326.115 E(ANGL)=426.290 | | E(IMPR)=137.318 E(VDW )=16.573 E(CDIH)=43.555 E(NOE )=13.807 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1725.834 E(kin)=794.046 temperature=990.290 | | Etotal =931.789 grad(E)=98.760 E(BOND)=322.638 E(ANGL)=427.545 | | E(IMPR)=102.022 E(VDW )=16.751 E(CDIH)=41.646 E(NOE )=21.189 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1720.382 E(kin)=803.454 temperature=1002.023 | | Etotal =916.928 grad(E)=97.704 E(BOND)=297.545 E(ANGL)=424.460 | | E(IMPR)=117.321 E(VDW )=15.808 E(CDIH)=42.069 E(NOE )=19.726 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1721.434 E(kin)=810.671 temperature=1011.024 | | Etotal =910.763 grad(E)=98.337 E(BOND)=295.735 E(ANGL)=418.786 | | E(IMPR)=134.153 E(VDW )=15.824 E(CDIH)=37.529 E(NOE )=8.737 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1693.944 E(kin)=825.674 temperature=1029.735 | | Etotal =868.270 grad(E)=94.917 E(BOND)=288.340 E(ANGL)=385.404 | | E(IMPR)=129.627 E(VDW )=16.226 E(CDIH)=37.305 E(NOE )=11.368 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1716.869 E(kin)=819.400 temperature=1021.911 | | Etotal =897.468 grad(E)=98.923 E(BOND)=300.777 E(ANGL)=380.395 | | E(IMPR)=153.174 E(VDW )=17.085 E(CDIH)=31.503 E(NOE )=14.535 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1699.944 E(kin)=796.318 temperature=993.124 | | Etotal =903.626 grad(E)=93.839 E(BOND)=267.112 E(ANGL)=427.207 | | E(IMPR)=124.237 E(VDW )=18.178 E(CDIH)=35.478 E(NOE )=31.413 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1702.787 E(kin)=849.423 temperature=1059.354 | | Etotal =853.364 grad(E)=96.979 E(BOND)=255.114 E(ANGL)=397.624 | | E(IMPR)=131.885 E(VDW )=16.754 E(CDIH)=35.827 E(NOE )=16.160 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1701.958 E(kin)=862.495 temperature=1075.656 | | Etotal =839.463 grad(E)=90.607 E(BOND)=270.808 E(ANGL)=385.128 | | E(IMPR)=112.117 E(VDW )=15.311 E(CDIH)=39.685 E(NOE )=16.413 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1685.186 E(kin)=813.174 temperature=1014.146 | | Etotal =872.012 grad(E)=96.612 E(BOND)=275.076 E(ANGL)=410.207 | | E(IMPR)=118.937 E(VDW )=14.067 E(CDIH)=39.656 E(NOE )=14.070 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1712.749 E(kin)=795.340 temperature=991.904 | | Etotal =917.408 grad(E)=101.893 E(BOND)=267.910 E(ANGL)=421.262 | | E(IMPR)=157.472 E(VDW )=14.352 E(CDIH)=44.457 E(NOE )=11.957 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1721.689 E(kin)=793.644 temperature=989.789 | | Etotal =928.045 grad(E)=98.862 E(BOND)=291.229 E(ANGL)=427.020 | | E(IMPR)=128.783 E(VDW )=13.738 E(CDIH)=50.416 E(NOE )=16.859 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1726.932 E(kin)=815.169 temperature=1016.633 | | Etotal =911.764 grad(E)=96.831 E(BOND)=286.618 E(ANGL)=406.945 | | E(IMPR)=141.663 E(VDW )=14.166 E(CDIH)=47.943 E(NOE )=14.429 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1718.343 E(kin)=836.110 temperature=1042.750 | | Etotal =882.232 grad(E)=98.102 E(BOND)=270.993 E(ANGL)=417.357 | | E(IMPR)=123.983 E(VDW )=14.248 E(CDIH)=39.457 E(NOE )=16.194 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1717.763 E(kin)=783.107 temperature=976.648 | | Etotal =934.655 grad(E)=96.386 E(BOND)=317.933 E(ANGL)=426.068 | | E(IMPR)=127.296 E(VDW )=14.687 E(CDIH)=34.896 E(NOE )=13.775 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1719.513 E(kin)=793.661 temperature=989.810 | | Etotal =925.853 grad(E)=98.388 E(BOND)=283.453 E(ANGL)=444.966 | | E(IMPR)=126.714 E(VDW )=13.216 E(CDIH)=33.850 E(NOE )=23.653 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1692.599 E(kin)=777.943 temperature=970.207 | | Etotal =914.656 grad(E)=93.603 E(BOND)=308.110 E(ANGL)=430.133 | | E(IMPR)=105.027 E(VDW )=13.670 E(CDIH)=33.472 E(NOE )=24.245 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1696.214 E(kin)=794.768 temperature=991.190 | | Etotal =901.446 grad(E)=97.347 E(BOND)=297.274 E(ANGL)=421.311 | | E(IMPR)=110.536 E(VDW )=15.150 E(CDIH)=32.598 E(NOE )=24.578 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1716.530 E(kin)=805.843 temperature=1005.003 | | Etotal =910.687 grad(E)=98.644 E(BOND)=296.520 E(ANGL)=427.826 | | E(IMPR)=114.993 E(VDW )=14.783 E(CDIH)=39.248 E(NOE )=17.317 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1713.718 E(kin)=799.316 temperature=996.862 | | Etotal =914.402 grad(E)=95.819 E(BOND)=320.454 E(ANGL)=407.513 | | E(IMPR)=118.799 E(VDW )=15.348 E(CDIH)=36.945 E(NOE )=15.344 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1698.327 E(kin)=782.636 temperature=976.060 | | Etotal =915.691 grad(E)=95.189 E(BOND)=259.208 E(ANGL)=484.341 | | E(IMPR)=106.028 E(VDW )=14.788 E(CDIH)=35.486 E(NOE )=15.840 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1691.546 E(kin)=836.491 temperature=1043.226 | | Etotal =855.055 grad(E)=93.703 E(BOND)=268.098 E(ANGL)=416.493 | | E(IMPR)=111.313 E(VDW )=14.084 E(CDIH)=32.428 E(NOE )=12.641 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1705.719 E(kin)=803.774 temperature=1002.422 | | Etotal =901.945 grad(E)=97.835 E(BOND)=305.564 E(ANGL)=434.303 | | E(IMPR)=106.334 E(VDW )=14.854 E(CDIH)=24.166 E(NOE )=16.725 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1682.403 E(kin)=788.960 temperature=983.947 | | Etotal =893.443 grad(E)=94.981 E(BOND)=315.736 E(ANGL)=404.549 | | E(IMPR)=119.867 E(VDW )=16.448 E(CDIH)=22.638 E(NOE )=14.205 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1712.223 E(kin)=770.810 temperature=961.312 | | Etotal =941.413 grad(E)=96.370 E(BOND)=256.469 E(ANGL)=474.482 | | E(IMPR)=132.263 E(VDW )=18.844 E(CDIH)=33.218 E(NOE )=26.137 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1692.501 E(kin)=812.929 temperature=1013.840 | | Etotal =879.572 grad(E)=96.915 E(BOND)=296.469 E(ANGL)=409.719 | | E(IMPR)=99.854 E(VDW )=19.768 E(CDIH)=35.679 E(NOE )=18.083 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1687.249 E(kin)=783.296 temperature=976.884 | | Etotal =903.952 grad(E)=98.733 E(BOND)=289.372 E(ANGL)=432.665 | | E(IMPR)=121.161 E(VDW )=19.843 E(CDIH)=25.428 E(NOE )=15.485 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1694.736 E(kin)=788.504 temperature=983.379 | | Etotal =906.232 grad(E)=99.554 E(BOND)=304.283 E(ANGL)=426.347 | | E(IMPR)=113.674 E(VDW )=17.981 E(CDIH)=32.078 E(NOE )=11.869 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1690.107 E(kin)=810.371 temperature=1010.650 | | Etotal =879.736 grad(E)=93.565 E(BOND)=270.380 E(ANGL)=430.981 | | E(IMPR)=109.841 E(VDW )=17.328 E(CDIH)=29.510 E(NOE )=21.696 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1670.337 E(kin)=827.396 temperature=1031.883 | | Etotal =842.941 grad(E)=94.487 E(BOND)=296.207 E(ANGL)=386.893 | | E(IMPR)=94.559 E(VDW )=17.242 E(CDIH)=33.950 E(NOE )=14.091 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1709.695 E(kin)=805.081 temperature=1004.053 | | Etotal =904.614 grad(E)=95.875 E(BOND)=278.872 E(ANGL)=429.103 | | E(IMPR)=124.136 E(VDW )=16.384 E(CDIH)=33.986 E(NOE )=22.133 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1711.069 E(kin)=815.487 temperature=1017.031 | | Etotal =895.581 grad(E)=95.751 E(BOND)=283.219 E(ANGL)=412.847 | | E(IMPR)=123.723 E(VDW )=16.949 E(CDIH)=37.706 E(NOE )=21.137 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1733.520 E(kin)=785.468 temperature=979.592 | | Etotal =948.052 grad(E)=102.753 E(BOND)=287.195 E(ANGL)=441.967 | | E(IMPR)=142.756 E(VDW )=16.901 E(CDIH)=38.778 E(NOE )=20.455 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1738.447 E(kin)=804.276 temperature=1003.048 | | Etotal =934.172 grad(E)=100.188 E(BOND)=304.550 E(ANGL)=430.486 | | E(IMPR)=125.718 E(VDW )=18.439 E(CDIH)=35.577 E(NOE )=19.402 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1706.998 E(kin)=753.830 temperature=940.135 | | Etotal =953.168 grad(E)=96.487 E(BOND)=294.757 E(ANGL)=478.250 | | E(IMPR)=110.534 E(VDW )=18.987 E(CDIH)=36.077 E(NOE )=14.562 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1714.822 E(kin)=738.977 temperature=921.611 | | Etotal =975.845 grad(E)=99.725 E(BOND)=340.498 E(ANGL)=430.829 | | E(IMPR)=131.997 E(VDW )=18.944 E(CDIH)=43.555 E(NOE )=10.023 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1723.728 E(kin)=805.967 temperature=1005.158 | | Etotal =917.760 grad(E)=94.030 E(BOND)=270.564 E(ANGL)=448.033 | | E(IMPR)=115.355 E(VDW )=19.380 E(CDIH)=39.767 E(NOE )=24.661 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1699.899 E(kin)=819.322 temperature=1021.814 | | Etotal =880.576 grad(E)=95.597 E(BOND)=285.965 E(ANGL)=416.872 | | E(IMPR)=96.624 E(VDW )=19.560 E(CDIH)=37.551 E(NOE )=24.003 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1744.310 E(kin)=806.956 temperature=1006.391 | | Etotal =937.354 grad(E)=101.316 E(BOND)=336.240 E(ANGL)=407.124 | | E(IMPR)=129.048 E(VDW )=18.324 E(CDIH)=31.451 E(NOE )=15.167 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1707.943 E(kin)=804.248 temperature=1003.014 | | Etotal =903.694 grad(E)=96.982 E(BOND)=275.661 E(ANGL)=432.114 | | E(IMPR)=119.944 E(VDW )=16.894 E(CDIH)=29.359 E(NOE )=29.722 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1730.731 E(kin)=785.345 temperature=979.439 | | Etotal =945.386 grad(E)=105.040 E(BOND)=326.155 E(ANGL)=412.469 | | E(IMPR)=135.109 E(VDW )=16.198 E(CDIH)=34.199 E(NOE )=21.256 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1710.700 E(kin)=837.225 temperature=1044.141 | | Etotal =873.475 grad(E)=97.831 E(BOND)=273.842 E(ANGL)=418.445 | | E(IMPR)=107.711 E(VDW )=15.477 E(CDIH)=40.073 E(NOE )=17.927 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1701.895 E(kin)=842.921 temperature=1051.245 | | Etotal =858.974 grad(E)=94.360 E(BOND)=287.643 E(ANGL)=404.954 | | E(IMPR)=104.937 E(VDW )=16.774 E(CDIH)=33.215 E(NOE )=11.451 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1711.981 E(kin)=802.925 temperature=1001.364 | | Etotal =909.055 grad(E)=97.807 E(BOND)=310.683 E(ANGL)=423.899 | | E(IMPR)=108.959 E(VDW )=15.524 E(CDIH)=30.954 E(NOE )=19.035 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1692.338 E(kin)=834.319 temperature=1040.516 | | Etotal =858.020 grad(E)=92.469 E(BOND)=276.507 E(ANGL)=412.592 | | E(IMPR)=109.787 E(VDW )=14.492 E(CDIH)=29.636 E(NOE )=15.005 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1694.814 E(kin)=793.503 temperature=989.613 | | Etotal =901.311 grad(E)=96.326 E(BOND)=285.291 E(ANGL)=420.519 | | E(IMPR)=134.348 E(VDW )=13.684 E(CDIH)=33.604 E(NOE )=13.865 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1684.568 E(kin)=793.937 temperature=990.155 | | Etotal =890.631 grad(E)=94.732 E(BOND)=259.857 E(ANGL)=443.434 | | E(IMPR)=118.724 E(VDW )=14.916 E(CDIH)=33.703 E(NOE )=19.998 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1721.003 E(kin)=746.573 temperature=931.085 | | Etotal =974.429 grad(E)=102.110 E(BOND)=336.394 E(ANGL)=480.097 | | E(IMPR)=90.637 E(VDW )=15.104 E(CDIH)=29.602 E(NOE )=22.595 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1716.515 E(kin)=782.346 temperature=975.699 | | Etotal =934.169 grad(E)=99.236 E(BOND)=318.584 E(ANGL)=444.414 | | E(IMPR)=106.821 E(VDW )=15.646 E(CDIH)=27.863 E(NOE )=20.841 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1701.622 E(kin)=784.440 temperature=978.310 | | Etotal =917.182 grad(E)=99.509 E(BOND)=283.629 E(ANGL)=439.045 | | E(IMPR)=129.920 E(VDW )=14.873 E(CDIH)=27.025 E(NOE )=22.690 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1713.651 E(kin)=783.034 temperature=976.556 | | Etotal =930.618 grad(E)=101.955 E(BOND)=317.038 E(ANGL)=439.308 | | E(IMPR)=113.827 E(VDW )=15.607 E(CDIH)=31.550 E(NOE )=13.288 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1703.891 E(kin)=828.778 temperature=1033.606 | | Etotal =875.113 grad(E)=96.750 E(BOND)=270.087 E(ANGL)=430.683 | | E(IMPR)=108.948 E(VDW )=15.774 E(CDIH)=32.798 E(NOE )=16.823 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1691.613 E(kin)=826.767 temperature=1031.098 | | Etotal =864.846 grad(E)=94.408 E(BOND)=327.354 E(ANGL)=370.490 | | E(IMPR)=100.322 E(VDW )=15.231 E(CDIH)=31.070 E(NOE )=20.380 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1715.574 E(kin)=769.663 temperature=959.882 | | Etotal =945.911 grad(E)=99.102 E(BOND)=322.566 E(ANGL)=446.063 | | E(IMPR)=117.858 E(VDW )=14.542 E(CDIH)=30.694 E(NOE )=14.187 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1709.602 E(kin)=810.879 temperature=1011.283 | | Etotal =898.723 grad(E)=98.276 E(BOND)=263.888 E(ANGL)=447.832 | | E(IMPR)=119.666 E(VDW )=14.627 E(CDIH)=35.505 E(NOE )=17.206 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1734.661 E(kin)=808.881 temperature=1008.792 | | Etotal =925.780 grad(E)=100.115 E(BOND)=278.603 E(ANGL)=467.046 | | E(IMPR)=108.845 E(VDW )=16.127 E(CDIH)=31.720 E(NOE )=23.437 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1706.259 E(kin)=811.740 temperature=1012.358 | | Etotal =894.518 grad(E)=97.722 E(BOND)=335.417 E(ANGL)=409.188 | | E(IMPR)=86.023 E(VDW )=15.297 E(CDIH)=30.974 E(NOE )=17.620 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1750.743 E(kin)=771.603 temperature=962.301 | | Etotal =979.140 grad(E)=105.009 E(BOND)=305.514 E(ANGL)=517.140 | | E(IMPR)=91.799 E(VDW )=16.415 E(CDIH)=35.272 E(NOE )=13.001 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1698.768 E(kin)=799.334 temperature=996.885 | | Etotal =899.433 grad(E)=97.981 E(BOND)=316.632 E(ANGL)=419.449 | | E(IMPR)=93.422 E(VDW )=16.543 E(CDIH)=35.878 E(NOE )=17.509 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1708.812 E(kin)=848.199 temperature=1057.827 | | Etotal =860.613 grad(E)=98.841 E(BOND)=266.542 E(ANGL)=415.020 | | E(IMPR)=108.371 E(VDW )=17.398 E(CDIH)=38.691 E(NOE )=14.592 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1709.639 E(kin)=811.264 temperature=1011.764 | | Etotal =898.375 grad(E)=99.634 E(BOND)=328.203 E(ANGL)=429.971 | | E(IMPR)=76.307 E(VDW )=16.501 E(CDIH)=37.706 E(NOE )=9.686 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1731.332 E(kin)=788.157 temperature=982.946 | | Etotal =943.175 grad(E)=102.174 E(BOND)=296.796 E(ANGL)=450.272 | | E(IMPR)=129.326 E(VDW )=16.991 E(CDIH)=39.413 E(NOE )=10.377 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1725.562 E(kin)=800.177 temperature=997.936 | | Etotal =925.385 grad(E)=99.608 E(BOND)=278.547 E(ANGL)=482.378 | | E(IMPR)=90.256 E(VDW )=19.838 E(CDIH)=37.570 E(NOE )=16.798 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1738.744 E(kin)=756.228 temperature=943.126 | | Etotal =982.516 grad(E)=101.783 E(BOND)=305.219 E(ANGL)=473.084 | | E(IMPR)=123.695 E(VDW )=20.448 E(CDIH)=38.483 E(NOE )=21.586 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1729.006 E(kin)=807.521 temperature=1007.095 | | Etotal =921.485 grad(E)=99.229 E(BOND)=295.240 E(ANGL)=432.267 | | E(IMPR)=120.749 E(VDW )=19.784 E(CDIH)=36.566 E(NOE )=16.880 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1730.718 E(kin)=772.785 temperature=963.774 | | Etotal =957.933 grad(E)=101.111 E(BOND)=347.638 E(ANGL)=416.064 | | E(IMPR)=121.039 E(VDW )=20.869 E(CDIH)=25.457 E(NOE )=26.865 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1713.984 E(kin)=771.499 temperature=962.171 | | Etotal =942.485 grad(E)=101.901 E(BOND)=304.824 E(ANGL)=467.033 | | E(IMPR)=105.863 E(VDW )=21.835 E(CDIH)=24.280 E(NOE )=18.649 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1706.444 E(kin)=825.735 temperature=1029.811 | | Etotal =880.709 grad(E)=96.593 E(BOND)=293.067 E(ANGL)=414.607 | | E(IMPR)=114.281 E(VDW )=20.591 E(CDIH)=24.543 E(NOE )=13.620 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1727.323 E(kin)=805.641 temperature=1004.751 | | Etotal =921.682 grad(E)=100.346 E(BOND)=304.783 E(ANGL)=445.180 | | E(IMPR)=110.091 E(VDW )=20.756 E(CDIH)=27.746 E(NOE )=13.124 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1700.125 E(kin)=791.830 temperature=987.527 | | Etotal =908.295 grad(E)=97.944 E(BOND)=302.553 E(ANGL)=436.916 | | E(IMPR)=103.784 E(VDW )=19.706 E(CDIH)=27.431 E(NOE )=17.905 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1705.111 E(kin)=835.679 temperature=1042.212 | | Etotal =869.432 grad(E)=95.666 E(BOND)=302.316 E(ANGL)=409.933 | | E(IMPR)=92.467 E(VDW )=18.632 E(CDIH)=34.485 E(NOE )=11.600 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1698.283 E(kin)=815.684 temperature=1017.276 | | Etotal =882.599 grad(E)=97.411 E(BOND)=290.628 E(ANGL)=412.068 | | E(IMPR)=109.234 E(VDW )=17.788 E(CDIH)=34.981 E(NOE )=17.902 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1726.608 E(kin)=800.719 temperature=998.612 | | Etotal =925.890 grad(E)=102.257 E(BOND)=322.541 E(ANGL)=403.969 | | E(IMPR)=123.510 E(VDW )=17.786 E(CDIH)=38.853 E(NOE )=19.231 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1694.894 E(kin)=820.548 temperature=1023.342 | | Etotal =874.346 grad(E)=92.315 E(BOND)=264.575 E(ANGL)=450.398 | | E(IMPR)=96.980 E(VDW )=19.431 E(CDIH)=30.207 E(NOE )=12.755 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1712.782 E(kin)=817.660 temperature=1019.740 | | Etotal =895.122 grad(E)=94.653 E(BOND)=311.097 E(ANGL)=415.977 | | E(IMPR)=101.042 E(VDW )=19.438 E(CDIH)=28.362 E(NOE )=19.206 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1723.163 E(kin)=764.830 temperature=953.853 | | Etotal =958.334 grad(E)=98.677 E(BOND)=307.540 E(ANGL)=455.075 | | E(IMPR)=129.065 E(VDW )=19.174 E(CDIH)=27.858 E(NOE )=19.622 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1708.443 E(kin)=834.643 temperature=1040.920 | | Etotal =873.800 grad(E)=95.946 E(BOND)=293.689 E(ANGL)=411.909 | | E(IMPR)=106.905 E(VDW )=18.841 E(CDIH)=24.488 E(NOE )=17.968 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1713.766 E(kin)=792.819 temperature=988.761 | | Etotal =920.947 grad(E)=100.016 E(BOND)=306.940 E(ANGL)=439.648 | | E(IMPR)=105.113 E(VDW )=17.351 E(CDIH)=30.823 E(NOE )=21.072 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1714.759 E(kin)=784.045 temperature=977.818 | | Etotal =930.714 grad(E)=95.958 E(BOND)=313.448 E(ANGL)=463.244 | | E(IMPR)=90.327 E(VDW )=16.938 E(CDIH)=27.574 E(NOE )=19.182 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1724.599 E(kin)=835.383 temperature=1041.844 | | Etotal =889.216 grad(E)=95.601 E(BOND)=301.795 E(ANGL)=416.811 | | E(IMPR)=95.110 E(VDW )=17.131 E(CDIH)=24.691 E(NOE )=33.678 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1665.219 E(kin)=792.862 temperature=988.814 | | Etotal =872.357 grad(E)=93.920 E(BOND)=302.081 E(ANGL)=438.663 | | E(IMPR)=78.757 E(VDW )=16.391 E(CDIH)=24.892 E(NOE )=11.573 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1693.957 E(kin)=772.898 temperature=963.916 | | Etotal =921.058 grad(E)=97.113 E(BOND)=295.048 E(ANGL)=474.767 | | E(IMPR)=94.124 E(VDW )=14.662 E(CDIH)=25.862 E(NOE )=16.596 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1703.099 E(kin)=782.264 temperature=975.596 | | Etotal =920.835 grad(E)=101.166 E(BOND)=319.118 E(ANGL)=415.418 | | E(IMPR)=122.195 E(VDW )=13.911 E(CDIH)=32.937 E(NOE )=17.257 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1706.094 E(kin)=840.094 temperature=1047.718 | | Etotal =866.000 grad(E)=92.676 E(BOND)=291.859 E(ANGL)=409.888 | | E(IMPR)=103.884 E(VDW )=13.563 E(CDIH)=34.263 E(NOE )=12.542 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1706.892 E(kin)=758.114 temperature=945.478 | | Etotal =948.778 grad(E)=100.459 E(BOND)=333.836 E(ANGL)=447.575 | | E(IMPR)=98.698 E(VDW )=13.534 E(CDIH)=29.504 E(NOE )=25.630 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1697.874 E(kin)=808.104 temperature=1007.822 | | Etotal =889.771 grad(E)=90.961 E(BOND)=279.442 E(ANGL)=436.581 | | E(IMPR)=103.940 E(VDW )=13.659 E(CDIH)=35.932 E(NOE )=20.217 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1720.572 E(kin)=841.975 temperature=1050.065 | | Etotal =878.597 grad(E)=92.263 E(BOND)=269.664 E(ANGL)=433.787 | | E(IMPR)=105.299 E(VDW )=13.723 E(CDIH)=31.073 E(NOE )=25.051 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1696.847 E(kin)=759.251 temperature=946.896 | | Etotal =937.596 grad(E)=102.532 E(BOND)=298.891 E(ANGL)=478.596 | | E(IMPR)=105.468 E(VDW )=15.454 E(CDIH)=26.363 E(NOE )=12.824 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1741.614 E(kin)=808.103 temperature=1007.822 | | Etotal =933.511 grad(E)=99.432 E(BOND)=321.775 E(ANGL)=415.420 | | E(IMPR)=116.841 E(VDW )=15.954 E(CDIH)=44.087 E(NOE )=19.433 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1719.773 E(kin)=784.116 temperature=977.906 | | Etotal =935.657 grad(E)=100.448 E(BOND)=316.527 E(ANGL)=438.049 | | E(IMPR)=117.457 E(VDW )=16.573 E(CDIH)=37.122 E(NOE )=9.930 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1718.336 E(kin)=802.684 temperature=1001.063 | | Etotal =915.652 grad(E)=97.793 E(BOND)=297.508 E(ANGL)=436.793 | | E(IMPR)=113.370 E(VDW )=16.781 E(CDIH)=38.965 E(NOE )=12.235 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1713.315 E(kin)=861.416 temperature=1074.310 | | Etotal =851.899 grad(E)=94.401 E(BOND)=296.654 E(ANGL)=403.157 | | E(IMPR)=88.541 E(VDW )=17.258 E(CDIH)=27.762 E(NOE )=18.526 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1723.898 E(kin)=789.177 temperature=984.218 | | Etotal =934.721 grad(E)=99.717 E(BOND)=314.651 E(ANGL)=420.221 | | E(IMPR)=122.033 E(VDW )=18.205 E(CDIH)=34.644 E(NOE )=24.967 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1722.144 E(kin)=814.600 temperature=1015.924 | | Etotal =907.544 grad(E)=96.505 E(BOND)=271.884 E(ANGL)=455.554 | | E(IMPR)=107.054 E(VDW )=17.165 E(CDIH)=28.481 E(NOE )=27.406 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1694.078 E(kin)=789.696 temperature=984.865 | | Etotal =904.382 grad(E)=97.868 E(BOND)=302.088 E(ANGL)=435.045 | | E(IMPR)=102.528 E(VDW )=17.773 E(CDIH)=31.714 E(NOE )=15.234 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1720.732 E(kin)=833.772 temperature=1039.834 | | Etotal =886.960 grad(E)=95.924 E(BOND)=301.163 E(ANGL)=408.297 | | E(IMPR)=101.199 E(VDW )=18.140 E(CDIH)=43.283 E(NOE )=14.878 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1733.093 E(kin)=807.723 temperature=1007.348 | | Etotal =925.370 grad(E)=99.374 E(BOND)=275.046 E(ANGL)=462.682 | | E(IMPR)=118.629 E(VDW )=17.258 E(CDIH)=43.308 E(NOE )=8.445 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1700.897 E(kin)=854.847 temperature=1066.117 | | Etotal =846.050 grad(E)=101.183 E(BOND)=252.326 E(ANGL)=406.046 | | E(IMPR)=125.779 E(VDW )=17.385 E(CDIH)=35.571 E(NOE )=8.943 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1702.754 E(kin)=794.842 temperature=991.283 | | Etotal =907.913 grad(E)=101.936 E(BOND)=309.494 E(ANGL)=420.994 | | E(IMPR)=114.167 E(VDW )=16.651 E(CDIH)=29.325 E(NOE )=17.282 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1734.746 E(kin)=826.656 temperature=1030.959 | | Etotal =908.091 grad(E)=98.607 E(BOND)=280.835 E(ANGL)=441.308 | | E(IMPR)=118.197 E(VDW )=16.255 E(CDIH)=30.346 E(NOE )=21.151 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1746.058 E(kin)=808.442 temperature=1008.245 | | Etotal =937.616 grad(E)=103.781 E(BOND)=310.203 E(ANGL)=444.818 | | E(IMPR)=121.855 E(VDW )=15.794 E(CDIH)=31.556 E(NOE )=13.389 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1707.598 E(kin)=789.427 temperature=984.530 | | Etotal =918.171 grad(E)=105.238 E(BOND)=291.065 E(ANGL)=422.845 | | E(IMPR)=141.648 E(VDW )=17.697 E(CDIH)=33.530 E(NOE )=11.387 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1734.490 E(kin)=751.449 temperature=937.166 | | Etotal =983.041 grad(E)=103.977 E(BOND)=297.931 E(ANGL)=479.680 | | E(IMPR)=131.433 E(VDW )=18.397 E(CDIH)=40.482 E(NOE )=15.118 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1742.892 E(kin)=836.522 temperature=1043.264 | | Etotal =906.370 grad(E)=97.794 E(BOND)=302.937 E(ANGL)=388.087 | | E(IMPR)=136.031 E(VDW )=19.197 E(CDIH)=42.879 E(NOE )=17.240 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1737.550 E(kin)=804.347 temperature=1003.137 | | Etotal =933.203 grad(E)=101.378 E(BOND)=290.914 E(ANGL)=464.090 | | E(IMPR)=111.921 E(VDW )=19.665 E(CDIH)=38.021 E(NOE )=8.593 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1703.809 E(kin)=767.988 temperature=957.793 | | Etotal =935.820 grad(E)=98.284 E(BOND)=316.339 E(ANGL)=432.391 | | E(IMPR)=109.733 E(VDW )=18.696 E(CDIH)=34.307 E(NOE )=24.354 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1724.284 E(kin)=823.908 temperature=1027.533 | | Etotal =900.375 grad(E)=97.776 E(BOND)=268.296 E(ANGL)=464.243 | | E(IMPR)=105.235 E(VDW )=18.670 E(CDIH)=29.792 E(NOE )=14.139 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1711.360 E(kin)=773.080 temperature=964.142 | | Etotal =938.281 grad(E)=100.074 E(BOND)=313.831 E(ANGL)=435.483 | | E(IMPR)=125.728 E(VDW )=20.172 E(CDIH)=28.874 E(NOE )=14.193 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1703.925 E(kin)=782.352 temperature=975.707 | | Etotal =921.573 grad(E)=97.745 E(BOND)=325.116 E(ANGL)=420.246 | | E(IMPR)=103.495 E(VDW )=20.681 E(CDIH)=32.918 E(NOE )=19.116 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1734.174 E(kin)=798.464 temperature=995.800 | | Etotal =935.710 grad(E)=101.686 E(BOND)=296.682 E(ANGL)=442.889 | | E(IMPR)=124.446 E(VDW )=21.920 E(CDIH)=33.021 E(NOE )=16.752 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1716.096 E(kin)=779.342 temperature=971.952 | | Etotal =936.754 grad(E)=100.096 E(BOND)=286.948 E(ANGL)=450.381 | | E(IMPR)=132.565 E(VDW )=22.746 E(CDIH)=30.324 E(NOE )=13.789 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1714.902 E(kin)=813.487 temperature=1014.537 | | Etotal =901.415 grad(E)=94.710 E(BOND)=311.740 E(ANGL)=414.898 | | E(IMPR)=103.691 E(VDW )=21.577 E(CDIH)=29.311 E(NOE )=20.196 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1742.272 E(kin)=796.171 temperature=992.941 | | Etotal =946.101 grad(E)=96.954 E(BOND)=283.440 E(ANGL)=466.286 | | E(IMPR)=121.138 E(VDW )=21.965 E(CDIH)=30.052 E(NOE )=23.219 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1735.320 E(kin)=797.827 temperature=995.006 | | Etotal =937.493 grad(E)=100.739 E(BOND)=270.065 E(ANGL)=460.250 | | E(IMPR)=136.783 E(VDW )=21.350 E(CDIH)=33.996 E(NOE )=15.048 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1739.446 E(kin)=814.719 temperature=1016.072 | | Etotal =924.727 grad(E)=99.887 E(BOND)=287.486 E(ANGL)=409.583 | | E(IMPR)=143.492 E(VDW )=21.067 E(CDIH)=40.179 E(NOE )=22.921 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1742.631 E(kin)=816.959 temperature=1018.866 | | Etotal =925.673 grad(E)=95.690 E(BOND)=273.063 E(ANGL)=464.850 | | E(IMPR)=108.143 E(VDW )=19.981 E(CDIH)=33.854 E(NOE )=25.783 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1736.144 E(kin)=821.530 temperature=1024.567 | | Etotal =914.614 grad(E)=95.970 E(BOND)=289.536 E(ANGL)=417.789 | | E(IMPR)=128.286 E(VDW )=19.459 E(CDIH)=34.433 E(NOE )=25.111 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1722.183 E(kin)=721.445 temperature=899.746 | | Etotal =1000.738 grad(E)=104.053 E(BOND)=343.815 E(ANGL)=463.288 | | E(IMPR)=117.737 E(VDW )=19.210 E(CDIH)=33.300 E(NOE )=23.388 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1747.503 E(kin)=816.505 temperature=1018.300 | | Etotal =930.998 grad(E)=98.350 E(BOND)=307.901 E(ANGL)=456.181 | | E(IMPR)=95.484 E(VDW )=19.088 E(CDIH)=34.630 E(NOE )=17.714 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1720.664 E(kin)=808.542 temperature=1008.369 | | Etotal =912.122 grad(E)=97.653 E(BOND)=283.364 E(ANGL)=440.994 | | E(IMPR)=115.735 E(VDW )=18.303 E(CDIH)=32.599 E(NOE )=21.127 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1686.528 E(kin)=787.047 temperature=981.562 | | Etotal =899.481 grad(E)=96.314 E(BOND)=308.205 E(ANGL)=434.042 | | E(IMPR)=96.929 E(VDW )=16.468 E(CDIH)=28.589 E(NOE )=15.248 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1700.855 E(kin)=753.931 temperature=940.261 | | Etotal =946.924 grad(E)=100.541 E(BOND)=312.324 E(ANGL)=453.920 | | E(IMPR)=110.878 E(VDW )=14.911 E(CDIH)=36.682 E(NOE )=18.209 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1749.646 E(kin)=794.613 temperature=990.997 | | Etotal =955.033 grad(E)=98.121 E(BOND)=317.874 E(ANGL)=440.888 | | E(IMPR)=107.275 E(VDW )=14.740 E(CDIH)=44.751 E(NOE )=29.505 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1738.706 E(kin)=769.440 temperature=959.603 | | Etotal =969.265 grad(E)=99.868 E(BOND)=299.889 E(ANGL)=493.967 | | E(IMPR)=93.706 E(VDW )=16.257 E(CDIH)=44.347 E(NOE )=21.099 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3295.067 E(kin)=809.721 temperature=1009.839 | | Etotal =2485.346 grad(E)=117.495 E(BOND)=292.495 E(ANGL)=440.420 | | E(IMPR)=111.087 E(VDW )=11.077 E(CDIH)=1609.165 E(NOE )=21.103 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1547.882 E(kin)=757.612 temperature=944.851 | | Etotal =790.270 grad(E)=71.699 E(BOND)=183.037 E(ANGL)=348.299 | | E(IMPR)=73.898 E(VDW )=10.433 E(CDIH)=74.728 E(NOE )=99.875 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994580 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1551.342 E(kin)=757.612 temperature=944.851 | | Etotal =793.731 grad(E)=71.702 E(BOND)=183.037 E(ANGL)=348.299 | | E(IMPR)=73.898 E(VDW )=13.894 E(CDIH)=74.728 E(NOE )=99.875 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1537.035 E(kin)=735.515 temperature=917.293 | | Etotal =801.520 grad(E)=74.843 E(BOND)=175.635 E(ANGL)=351.928 | | E(IMPR)=98.076 E(VDW )=18.679 E(CDIH)=50.162 E(NOE )=107.040 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01921 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1543.474 E(kin)=735.515 temperature=917.293 | | Etotal =807.959 grad(E)=74.846 E(BOND)=175.635 E(ANGL)=351.928 | | E(IMPR)=98.076 E(VDW )=25.117 E(CDIH)=50.162 E(NOE )=107.040 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1380.826 E(kin)=658.393 temperature=821.112 | | Etotal =722.433 grad(E)=72.715 E(BOND)=175.227 E(ANGL)=348.193 | | E(IMPR)=93.752 E(VDW )=20.992 E(CDIH)=47.540 E(NOE )=36.729 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966014 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1387.977 E(kin)=658.393 temperature=821.112 | | Etotal =729.584 grad(E)=72.711 E(BOND)=175.227 E(ANGL)=348.193 | | E(IMPR)=93.752 E(VDW )=28.143 E(CDIH)=47.540 E(NOE )=36.729 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1315.501 E(kin)=647.958 temperature=808.097 | | Etotal =667.543 grad(E)=73.731 E(BOND)=173.017 E(ANGL)=295.801 | | E(IMPR)=77.531 E(VDW )=17.091 E(CDIH)=24.860 E(NOE )=79.244 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01012 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1320.831 E(kin)=647.958 temperature=808.097 | | Etotal =672.873 grad(E)=73.740 E(BOND)=173.017 E(ANGL)=295.801 | | E(IMPR)=77.531 E(VDW )=22.420 E(CDIH)=24.860 E(NOE )=79.244 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1222.990 E(kin)=593.532 temperature=740.221 | | Etotal =629.458 grad(E)=72.386 E(BOND)=177.973 E(ANGL)=259.312 | | E(IMPR)=80.408 E(VDW )=18.844 E(CDIH)=31.593 E(NOE )=61.329 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986961 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1228.396 E(kin)=593.532 temperature=740.221 | | Etotal =634.863 grad(E)=72.387 E(BOND)=177.973 E(ANGL)=259.312 | | E(IMPR)=80.408 E(VDW )=24.249 E(CDIH)=31.593 E(NOE )=61.329 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1180.812 E(kin)=546.878 temperature=682.035 | | Etotal =633.934 grad(E)=73.559 E(BOND)=178.508 E(ANGL)=263.058 | | E(IMPR)=75.678 E(VDW )=26.645 E(CDIH)=27.339 E(NOE )=62.706 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974336 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1188.772 E(kin)=546.878 temperature=682.035 | | Etotal =641.894 grad(E)=73.575 E(BOND)=178.508 E(ANGL)=263.058 | | E(IMPR)=75.678 E(VDW )=34.605 E(CDIH)=27.339 E(NOE )=62.706 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1118.358 E(kin)=528.629 temperature=659.277 | | Etotal =589.729 grad(E)=65.502 E(BOND)=132.300 E(ANGL)=292.109 | | E(IMPR)=54.024 E(VDW )=33.922 E(CDIH)=40.993 E(NOE )=36.381 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01427 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1128.925 E(kin)=528.629 temperature=659.277 | | Etotal =600.296 grad(E)=65.518 E(BOND)=132.300 E(ANGL)=292.109 | | E(IMPR)=54.024 E(VDW )=44.489 E(CDIH)=40.993 E(NOE )=36.381 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1058.657 E(kin)=494.424 temperature=616.618 | | Etotal =564.234 grad(E)=65.873 E(BOND)=169.917 E(ANGL)=230.832 | | E(IMPR)=44.965 E(VDW )=28.816 E(CDIH)=26.363 E(NOE )=63.340 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02770 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1066.479 E(kin)=494.424 temperature=616.618 | | Etotal =572.055 grad(E)=65.870 E(BOND)=169.917 E(ANGL)=230.832 | | E(IMPR)=44.965 E(VDW )=36.638 E(CDIH)=26.363 E(NOE )=63.340 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=966.658 E(kin)=448.763 temperature=559.673 | | Etotal =517.894 grad(E)=64.599 E(BOND)=163.232 E(ANGL)=189.392 | | E(IMPR)=56.715 E(VDW )=24.550 E(CDIH)=26.975 E(NOE )=57.031 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01759 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=972.198 E(kin)=448.763 temperature=559.673 | | Etotal =523.434 grad(E)=64.597 E(BOND)=163.232 E(ANGL)=189.392 | | E(IMPR)=56.715 E(VDW )=30.090 E(CDIH)=26.975 E(NOE )=57.031 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=899.433 E(kin)=403.991 temperature=503.835 | | Etotal =495.442 grad(E)=61.511 E(BOND)=127.727 E(ANGL)=207.851 | | E(IMPR)=46.867 E(VDW )=36.626 E(CDIH)=11.042 E(NOE )=65.329 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00767 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=908.297 E(kin)=403.991 temperature=503.835 | | Etotal =504.306 grad(E)=61.522 E(BOND)=127.727 E(ANGL)=207.851 | | E(IMPR)=46.867 E(VDW )=45.490 E(CDIH)=11.042 E(NOE )=65.329 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=832.556 E(kin)=350.876 temperature=437.593 | | Etotal =481.681 grad(E)=62.912 E(BOND)=123.028 E(ANGL)=200.892 | | E(IMPR)=45.826 E(VDW )=29.991 E(CDIH)=11.386 E(NOE )=70.558 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972428 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=838.640 E(kin)=350.876 temperature=437.593 | | Etotal =487.765 grad(E)=62.904 E(BOND)=123.028 E(ANGL)=200.892 | | E(IMPR)=45.826 E(VDW )=36.075 E(CDIH)=11.386 E(NOE )=70.558 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=763.807 E(kin)=308.463 temperature=384.698 | | Etotal =455.344 grad(E)=60.769 E(BOND)=118.857 E(ANGL)=177.815 | | E(IMPR)=40.973 E(VDW )=48.583 E(CDIH)=26.719 E(NOE )=42.397 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961744 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=775.049 E(kin)=308.463 temperature=384.698 | | Etotal =466.586 grad(E)=60.815 E(BOND)=118.857 E(ANGL)=177.815 | | E(IMPR)=40.973 E(VDW )=59.825 E(CDIH)=26.719 E(NOE )=42.397 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=686.468 E(kin)=287.808 temperature=358.938 | | Etotal =398.661 grad(E)=57.150 E(BOND)=102.733 E(ANGL)=150.311 | | E(IMPR)=40.680 E(VDW )=28.076 E(CDIH)=16.029 E(NOE )=60.833 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02554 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=691.157 E(kin)=287.808 temperature=358.938 | | Etotal =403.349 grad(E)=57.200 E(BOND)=102.733 E(ANGL)=150.311 | | E(IMPR)=40.680 E(VDW )=32.764 E(CDIH)=16.029 E(NOE )=60.833 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=578.406 E(kin)=240.691 temperature=300.177 | | Etotal =337.715 grad(E)=51.204 E(BOND)=85.096 E(ANGL)=130.103 | | E(IMPR)=34.334 E(VDW )=17.481 E(CDIH)=12.863 E(NOE )=57.837 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00059 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=579.895 E(kin)=240.691 temperature=300.177 | | Etotal =339.204 grad(E)=51.217 E(BOND)=85.096 E(ANGL)=130.103 | | E(IMPR)=34.334 E(VDW )=18.970 E(CDIH)=12.863 E(NOE )=57.837 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=514.221 E(kin)=195.011 temperature=243.207 | | Etotal =319.210 grad(E)=51.983 E(BOND)=64.684 E(ANGL)=117.775 | | E(IMPR)=40.209 E(VDW )=13.785 E(CDIH)=12.745 E(NOE )=70.013 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972828 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=514.285 E(kin)=195.011 temperature=243.207 | | Etotal =319.274 grad(E)=51.998 E(BOND)=64.684 E(ANGL)=117.775 | | E(IMPR)=40.209 E(VDW )=13.849 E(CDIH)=12.745 E(NOE )=70.013 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=423.975 E(kin)=158.580 temperature=197.772 | | Etotal =265.395 grad(E)=44.148 E(BOND)=55.681 E(ANGL)=103.138 | | E(IMPR)=21.661 E(VDW )=11.348 E(CDIH)=11.178 E(NOE )=62.389 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988862 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=423.579 E(kin)=158.580 temperature=197.772 | | Etotal =264.999 grad(E)=44.158 E(BOND)=55.681 E(ANGL)=103.138 | | E(IMPR)=21.661 E(VDW )=10.953 E(CDIH)=11.178 E(NOE )=62.389 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.317 E(kin)=117.283 temperature=146.269 | | Etotal =226.034 grad(E)=41.166 E(BOND)=40.467 E(ANGL)=79.801 | | E(IMPR)=20.420 E(VDW )=11.512 E(CDIH)=14.445 E(NOE )=59.389 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975127 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.256 E(kin)=117.283 temperature=146.269 | | Etotal =224.973 grad(E)=41.200 E(BOND)=40.467 E(ANGL)=79.801 | | E(IMPR)=20.420 E(VDW )=10.452 E(CDIH)=14.445 E(NOE )=59.389 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=261.272 E(kin)=77.863 temperature=97.106 | | Etotal =183.409 grad(E)=32.056 E(BOND)=33.569 E(ANGL)=56.920 | | E(IMPR)=11.704 E(VDW )=2.834 E(CDIH)=11.595 E(NOE )=66.787 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971062 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =135.233 grad(E)=3.156 E(BOND)=5.342 E(ANGL)=20.772 | | E(IMPR)=3.737 E(VDW )=31.134 E(CDIH)=11.029 E(NOE )=63.219 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =130.257 grad(E)=1.675 E(BOND)=4.472 E(ANGL)=21.586 | | E(IMPR)=3.499 E(VDW )=27.419 E(CDIH)=9.971 E(NOE )=63.310 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =127.783 grad(E)=1.511 E(BOND)=4.858 E(ANGL)=22.152 | | E(IMPR)=3.199 E(VDW )=25.407 E(CDIH)=8.755 E(NOE )=63.411 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =125.904 grad(E)=1.091 E(BOND)=4.650 E(ANGL)=22.497 | | E(IMPR)=3.131 E(VDW )=24.093 E(CDIH)=8.872 E(NOE )=62.662 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =124.255 grad(E)=1.475 E(BOND)=4.253 E(ANGL)=21.409 | | E(IMPR)=3.384 E(VDW )=24.182 E(CDIH)=10.518 E(NOE )=60.509 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =122.763 grad(E)=1.272 E(BOND)=4.295 E(ANGL)=21.000 | | E(IMPR)=3.594 E(VDW )=23.473 E(CDIH)=10.569 E(NOE )=59.833 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =121.963 grad(E)=0.953 E(BOND)=4.128 E(ANGL)=21.094 | | E(IMPR)=3.464 E(VDW )=22.685 E(CDIH)=9.953 E(NOE )=60.640 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =121.177 grad(E)=0.927 E(BOND)=4.238 E(ANGL)=21.674 | | E(IMPR)=3.492 E(VDW )=21.734 E(CDIH)=9.498 E(NOE )=60.541 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =120.658 grad(E)=0.675 E(BOND)=4.138 E(ANGL)=21.460 | | E(IMPR)=3.443 E(VDW )=21.695 E(CDIH)=9.462 E(NOE )=60.460 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =120.291 grad(E)=0.571 E(BOND)=4.124 E(ANGL)=21.207 | | E(IMPR)=3.412 E(VDW )=21.861 E(CDIH)=9.713 E(NOE )=59.974 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =119.952 grad(E)=0.626 E(BOND)=4.154 E(ANGL)=20.783 | | E(IMPR)=3.353 E(VDW )=22.135 E(CDIH)=10.179 E(NOE )=59.348 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =119.607 grad(E)=0.786 E(BOND)=4.162 E(ANGL)=20.635 | | E(IMPR)=3.331 E(VDW )=21.924 E(CDIH)=9.996 E(NOE )=59.560 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =119.119 grad(E)=0.785 E(BOND)=4.057 E(ANGL)=20.139 | | E(IMPR)=3.263 E(VDW )=21.817 E(CDIH)=9.520 E(NOE )=60.323 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =118.429 grad(E)=0.984 E(BOND)=3.842 E(ANGL)=19.892 | | E(IMPR)=3.188 E(VDW )=21.379 E(CDIH)=9.867 E(NOE )=60.262 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =117.699 grad(E)=0.867 E(BOND)=3.728 E(ANGL)=19.669 | | E(IMPR)=3.217 E(VDW )=20.830 E(CDIH)=10.615 E(NOE )=59.641 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =117.183 grad(E)=0.516 E(BOND)=4.099 E(ANGL)=20.204 | | E(IMPR)=3.168 E(VDW )=20.010 E(CDIH)=10.852 E(NOE )=58.851 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =116.797 grad(E)=0.737 E(BOND)=4.245 E(ANGL)=20.531 | | E(IMPR)=3.262 E(VDW )=19.603 E(CDIH)=10.486 E(NOE )=58.670 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =116.241 grad(E)=0.589 E(BOND)=4.075 E(ANGL)=20.197 | | E(IMPR)=3.184 E(VDW )=19.294 E(CDIH)=10.246 E(NOE )=59.246 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0001 ----------------------- | Etotal =115.844 grad(E)=0.659 E(BOND)=3.897 E(ANGL)=20.071 | | E(IMPR)=3.250 E(VDW )=19.022 E(CDIH)=10.206 E(NOE )=59.398 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =115.590 grad(E)=0.411 E(BOND)=3.757 E(ANGL)=20.061 | | E(IMPR)=3.228 E(VDW )=19.057 E(CDIH)=10.391 E(NOE )=59.095 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =115.450 grad(E)=0.342 E(BOND)=3.947 E(ANGL)=20.186 | | E(IMPR)=3.287 E(VDW )=18.918 E(CDIH)=10.373 E(NOE )=58.739 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =115.376 grad(E)=0.227 E(BOND)=3.965 E(ANGL)=20.247 | | E(IMPR)=3.314 E(VDW )=18.826 E(CDIH)=10.340 E(NOE )=58.683 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =115.284 grad(E)=0.372 E(BOND)=3.897 E(ANGL)=20.312 | | E(IMPR)=3.310 E(VDW )=18.844 E(CDIH)=10.242 E(NOE )=58.679 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =115.185 grad(E)=0.295 E(BOND)=3.873 E(ANGL)=20.485 | | E(IMPR)=3.338 E(VDW )=18.756 E(CDIH)=10.118 E(NOE )=58.616 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =115.119 grad(E)=0.228 E(BOND)=3.910 E(ANGL)=20.590 | | E(IMPR)=3.333 E(VDW )=18.617 E(CDIH)=10.141 E(NOE )=58.529 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =115.056 grad(E)=0.322 E(BOND)=3.912 E(ANGL)=20.475 | | E(IMPR)=3.342 E(VDW )=18.673 E(CDIH)=10.332 E(NOE )=58.321 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =115.009 grad(E)=0.254 E(BOND)=3.894 E(ANGL)=20.258 | | E(IMPR)=3.345 E(VDW )=18.866 E(CDIH)=10.448 E(NOE )=58.197 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =114.919 grad(E)=0.385 E(BOND)=3.906 E(ANGL)=20.176 | | E(IMPR)=3.285 E(VDW )=18.866 E(CDIH)=10.392 E(NOE )=58.294 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =114.805 grad(E)=0.336 E(BOND)=3.910 E(ANGL)=20.266 | | E(IMPR)=3.249 E(VDW )=18.741 E(CDIH)=10.262 E(NOE )=58.377 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =114.689 grad(E)=0.341 E(BOND)=3.877 E(ANGL)=20.421 | | E(IMPR)=3.213 E(VDW )=18.559 E(CDIH)=10.294 E(NOE )=58.325 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =114.577 grad(E)=0.305 E(BOND)=3.932 E(ANGL)=20.557 | | E(IMPR)=3.202 E(VDW )=18.555 E(CDIH)=10.440 E(NOE )=57.890 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =114.473 grad(E)=0.420 E(BOND)=3.963 E(ANGL)=20.528 | | E(IMPR)=3.274 E(VDW )=18.619 E(CDIH)=10.577 E(NOE )=57.512 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =114.373 grad(E)=0.340 E(BOND)=3.975 E(ANGL)=20.442 | | E(IMPR)=3.263 E(VDW )=18.709 E(CDIH)=10.532 E(NOE )=57.453 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =114.273 grad(E)=0.346 E(BOND)=3.992 E(ANGL)=20.445 | | E(IMPR)=3.294 E(VDW )=18.535 E(CDIH)=10.609 E(NOE )=57.397 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =114.181 grad(E)=0.287 E(BOND)=3.997 E(ANGL)=20.465 | | E(IMPR)=3.315 E(VDW )=18.332 E(CDIH)=10.929 E(NOE )=57.143 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =114.132 grad(E)=0.226 E(BOND)=3.950 E(ANGL)=20.457 | | E(IMPR)=3.326 E(VDW )=18.337 E(CDIH)=10.983 E(NOE )=57.078 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =114.075 grad(E)=0.241 E(BOND)=3.977 E(ANGL)=20.330 | | E(IMPR)=3.310 E(VDW )=18.512 E(CDIH)=10.975 E(NOE )=56.972 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =114.007 grad(E)=0.188 E(BOND)=3.967 E(ANGL)=20.346 | | E(IMPR)=3.304 E(VDW )=18.542 E(CDIH)=11.019 E(NOE )=56.829 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =113.939 grad(E)=0.279 E(BOND)=4.001 E(ANGL)=20.313 | | E(IMPR)=3.312 E(VDW )=18.454 E(CDIH)=11.091 E(NOE )=56.768 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =113.868 grad(E)=0.225 E(BOND)=3.844 E(ANGL)=20.207 | | E(IMPR)=3.260 E(VDW )=18.444 E(CDIH)=11.217 E(NOE )=56.895 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.092 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.092 E(NOE)= 42.081 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.837763E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.793 Energy= 0.012 C= 1.000 Equil= -70.065 Delta= -6.272 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.083 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.679 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.770 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.76973 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.375954E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.517 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.517185 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.387 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.386888 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_71.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_71.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 72.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 92242842.0 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.11940 0.04551 -0.06394 ang. mom. [amu A/ps] : 10048.38826 46986.86365 116638.54426 kin. ener. [Kcal/mol] : 0.65632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1553.313 E(kin)=773.785 temperature=965.022 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1957.053 E(kin)=794.435 temperature=990.776 | | Etotal =1162.618 grad(E)=59.916 E(BOND)=233.556 E(ANGL)=393.456 | | E(IMPR)=81.080 E(VDW )=11.686 E(CDIH)=142.171 E(NOE )=300.669 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1842.890 E(kin)=831.159 temperature=1036.576 | | Etotal =1011.731 grad(E)=57.843 E(BOND)=210.068 E(ANGL)=332.792 | | E(IMPR)=86.023 E(VDW )=12.906 E(CDIH)=120.652 E(NOE )=249.291 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1886.379 E(kin)=809.567 temperature=1009.647 | | Etotal =1076.812 grad(E)=60.519 E(BOND)=232.507 E(ANGL)=390.826 | | E(IMPR)=110.978 E(VDW )=13.772 E(CDIH)=111.180 E(NOE )=217.549 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1814.985 E(kin)=795.620 temperature=992.254 | | Etotal =1019.365 grad(E)=59.831 E(BOND)=240.651 E(ANGL)=359.554 | | E(IMPR)=100.225 E(VDW )=15.770 E(CDIH)=109.931 E(NOE )=193.234 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1769.118 E(kin)=847.883 temperature=1057.433 | | Etotal =921.235 grad(E)=55.411 E(BOND)=220.707 E(ANGL)=318.545 | | E(IMPR)=80.855 E(VDW )=14.310 E(CDIH)=111.300 E(NOE )=175.518 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1739.989 E(kin)=792.954 temperature=988.929 | | Etotal =947.034 grad(E)=58.159 E(BOND)=227.682 E(ANGL)=334.322 | | E(IMPR)=81.546 E(VDW )=15.467 E(CDIH)=126.452 E(NOE )=161.566 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1744.701 E(kin)=801.273 temperature=999.303 | | Etotal =943.429 grad(E)=58.145 E(BOND)=203.146 E(ANGL)=399.163 | | E(IMPR)=61.561 E(VDW )=19.665 E(CDIH)=121.678 E(NOE )=138.216 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1763.193 E(kin)=795.842 temperature=992.530 | | Etotal =967.351 grad(E)=58.536 E(BOND)=233.872 E(ANGL)=380.980 | | E(IMPR)=65.046 E(VDW )=22.158 E(CDIH)=96.501 E(NOE )=168.795 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1744.927 E(kin)=795.105 temperature=991.611 | | Etotal =949.822 grad(E)=59.116 E(BOND)=214.101 E(ANGL)=373.528 | | E(IMPR)=94.014 E(VDW )=21.880 E(CDIH)=103.150 E(NOE )=143.150 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1753.197 E(kin)=808.357 temperature=1008.138 | | Etotal =944.840 grad(E)=55.918 E(BOND)=193.634 E(ANGL)=373.404 | | E(IMPR)=113.667 E(VDW )=20.588 E(CDIH)=95.426 E(NOE )=148.122 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1676.426 E(kin)=812.314 temperature=1013.073 | | Etotal =864.112 grad(E)=56.252 E(BOND)=204.239 E(ANGL)=355.909 | | E(IMPR)=79.225 E(VDW )=15.825 E(CDIH)=63.477 E(NOE )=145.437 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1684.554 E(kin)=806.246 temperature=1005.505 | | Etotal =878.308 grad(E)=54.973 E(BOND)=211.346 E(ANGL)=359.628 | | E(IMPR)=81.170 E(VDW )=12.238 E(CDIH)=66.319 E(NOE )=147.608 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1711.126 E(kin)=807.456 temperature=1007.015 | | Etotal =903.669 grad(E)=55.565 E(BOND)=207.316 E(ANGL)=347.411 | | E(IMPR)=101.740 E(VDW )=12.338 E(CDIH)=78.344 E(NOE )=156.521 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1741.085 E(kin)=864.792 temperature=1078.521 | | Etotal =876.293 grad(E)=56.421 E(BOND)=188.799 E(ANGL)=357.888 | | E(IMPR)=84.044 E(VDW )=11.907 E(CDIH)=81.192 E(NOE )=152.463 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1705.173 E(kin)=797.189 temperature=994.210 | | Etotal =907.984 grad(E)=54.860 E(BOND)=204.716 E(ANGL)=375.660 | | E(IMPR)=98.682 E(VDW )=14.185 E(CDIH)=91.839 E(NOE )=122.904 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1627.215 E(kin)=807.507 temperature=1007.078 | | Etotal =819.708 grad(E)=57.115 E(BOND)=203.694 E(ANGL)=337.335 | | E(IMPR)=61.498 E(VDW )=15.544 E(CDIH)=98.483 E(NOE )=103.154 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1618.977 E(kin)=771.977 temperature=962.767 | | Etotal =847.000 grad(E)=58.702 E(BOND)=218.763 E(ANGL)=386.516 | | E(IMPR)=113.266 E(VDW )=18.286 E(CDIH)=83.071 E(NOE )=27.098 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1675.062 E(kin)=773.894 temperature=965.158 | | Etotal =901.168 grad(E)=60.272 E(BOND)=239.463 E(ANGL)=414.683 | | E(IMPR)=119.838 E(VDW )=21.988 E(CDIH)=76.088 E(NOE )=29.109 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1672.420 E(kin)=807.997 temperature=1007.689 | | Etotal =864.423 grad(E)=57.440 E(BOND)=214.879 E(ANGL)=401.138 | | E(IMPR)=96.330 E(VDW )=24.015 E(CDIH)=84.755 E(NOE )=43.305 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1618.633 E(kin)=800.949 temperature=998.900 | | Etotal =817.684 grad(E)=56.398 E(BOND)=203.207 E(ANGL)=369.891 | | E(IMPR)=92.284 E(VDW )=23.252 E(CDIH)=86.415 E(NOE )=42.634 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1619.015 E(kin)=812.438 temperature=1013.228 | | Etotal =806.577 grad(E)=56.014 E(BOND)=234.812 E(ANGL)=341.797 | | E(IMPR)=82.149 E(VDW )=21.104 E(CDIH)=86.849 E(NOE )=39.867 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1635.443 E(kin)=807.512 temperature=1007.085 | | Etotal =827.931 grad(E)=57.500 E(BOND)=226.839 E(ANGL)=363.294 | | E(IMPR)=81.394 E(VDW )=21.125 E(CDIH)=98.745 E(NOE )=36.534 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1606.765 E(kin)=849.410 temperature=1059.338 | | Etotal =757.355 grad(E)=54.073 E(BOND)=188.038 E(ANGL)=314.987 | | E(IMPR)=76.999 E(VDW )=20.847 E(CDIH)=101.945 E(NOE )=54.539 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1641.352 E(kin)=793.042 temperature=989.038 | | Etotal =848.310 grad(E)=60.190 E(BOND)=224.222 E(ANGL)=404.523 | | E(IMPR)=68.770 E(VDW )=20.696 E(CDIH)=97.414 E(NOE )=32.685 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1643.028 E(kin)=785.891 temperature=980.120 | | Etotal =857.137 grad(E)=58.541 E(BOND)=219.844 E(ANGL)=384.615 | | E(IMPR)=95.399 E(VDW )=20.303 E(CDIH)=87.541 E(NOE )=49.435 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1576.870 E(kin)=797.814 temperature=994.989 | | Etotal =779.057 grad(E)=57.661 E(BOND)=202.288 E(ANGL)=362.534 | | E(IMPR)=77.409 E(VDW )=22.693 E(CDIH)=84.225 E(NOE )=29.907 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1534.855 E(kin)=796.776 temperature=993.695 | | Etotal =738.079 grad(E)=58.448 E(BOND)=206.534 E(ANGL)=339.815 | | E(IMPR)=69.528 E(VDW )=27.907 E(CDIH)=79.870 E(NOE )=14.424 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1592.644 E(kin)=756.378 temperature=943.312 | | Etotal =836.267 grad(E)=56.434 E(BOND)=199.807 E(ANGL)=400.948 | | E(IMPR)=91.579 E(VDW )=31.729 E(CDIH)=88.406 E(NOE )=23.799 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1588.557 E(kin)=808.779 temperature=1008.665 | | Etotal =779.778 grad(E)=58.686 E(BOND)=204.769 E(ANGL)=371.000 | | E(IMPR)=74.059 E(VDW )=31.595 E(CDIH)=79.052 E(NOE )=19.302 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1577.424 E(kin)=834.992 temperature=1041.356 | | Etotal =742.432 grad(E)=55.058 E(BOND)=185.525 E(ANGL)=344.329 | | E(IMPR)=84.313 E(VDW )=30.788 E(CDIH)=71.158 E(NOE )=26.320 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1569.556 E(kin)=804.387 temperature=1003.188 | | Etotal =765.169 grad(E)=56.829 E(BOND)=201.265 E(ANGL)=369.522 | | E(IMPR)=80.036 E(VDW )=32.105 E(CDIH)=55.978 E(NOE )=26.262 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1509.669 E(kin)=829.834 temperature=1034.923 | | Etotal =679.835 grad(E)=53.034 E(BOND)=178.919 E(ANGL)=325.687 | | E(IMPR)=68.269 E(VDW )=30.551 E(CDIH)=55.904 E(NOE )=20.506 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1537.682 E(kin)=788.641 temperature=983.549 | | Etotal =749.041 grad(E)=54.800 E(BOND)=195.283 E(ANGL)=356.609 | | E(IMPR)=76.310 E(VDW )=29.421 E(CDIH)=67.782 E(NOE )=23.636 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1586.141 E(kin)=813.426 temperature=1014.460 | | Etotal =772.714 grad(E)=58.476 E(BOND)=208.901 E(ANGL)=347.561 | | E(IMPR)=78.102 E(VDW )=36.152 E(CDIH)=73.842 E(NOE )=28.157 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1629.751 E(kin)=789.985 temperature=985.225 | | Etotal =839.766 grad(E)=59.146 E(BOND)=200.711 E(ANGL)=359.171 | | E(IMPR)=97.052 E(VDW )=42.771 E(CDIH)=93.813 E(NOE )=46.248 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1633.714 E(kin)=840.747 temperature=1048.533 | | Etotal =792.967 grad(E)=56.139 E(BOND)=194.692 E(ANGL)=334.380 | | E(IMPR)=99.945 E(VDW )=46.472 E(CDIH)=73.148 E(NOE )=44.330 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1613.131 E(kin)=787.160 temperature=981.702 | | Etotal =825.971 grad(E)=60.178 E(BOND)=220.999 E(ANGL)=390.962 | | E(IMPR)=74.859 E(VDW )=45.192 E(CDIH)=55.021 E(NOE )=38.937 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1621.666 E(kin)=750.069 temperature=935.445 | | Etotal =871.596 grad(E)=59.268 E(BOND)=218.366 E(ANGL)=438.223 | | E(IMPR)=97.304 E(VDW )=41.737 E(CDIH)=53.733 E(NOE )=22.234 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1654.371 E(kin)=810.655 temperature=1011.004 | | Etotal =843.716 grad(E)=59.265 E(BOND)=235.142 E(ANGL)=348.928 | | E(IMPR)=119.130 E(VDW )=42.528 E(CDIH)=66.676 E(NOE )=31.313 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1617.091 E(kin)=809.766 temperature=1009.896 | | Etotal =807.324 grad(E)=59.552 E(BOND)=203.477 E(ANGL)=390.794 | | E(IMPR)=75.523 E(VDW )=44.267 E(CDIH)=56.897 E(NOE )=36.367 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1588.727 E(kin)=805.436 temperature=1004.495 | | Etotal =783.291 grad(E)=61.807 E(BOND)=244.240 E(ANGL)=355.413 | | E(IMPR)=76.258 E(VDW )=51.191 E(CDIH)=33.671 E(NOE )=22.517 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1574.963 E(kin)=785.839 temperature=980.055 | | Etotal =789.124 grad(E)=60.479 E(BOND)=199.040 E(ANGL)=362.665 | | E(IMPR)=107.573 E(VDW )=56.666 E(CDIH)=46.311 E(NOE )=16.868 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1591.907 E(kin)=785.198 temperature=979.255 | | Etotal =806.709 grad(E)=60.556 E(BOND)=214.108 E(ANGL)=376.228 | | E(IMPR)=95.185 E(VDW )=59.050 E(CDIH)=46.851 E(NOE )=15.288 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1586.607 E(kin)=828.426 temperature=1033.168 | | Etotal =758.181 grad(E)=60.726 E(BOND)=269.080 E(ANGL)=310.368 | | E(IMPR)=70.614 E(VDW )=54.752 E(CDIH)=38.731 E(NOE )=14.636 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1583.675 E(kin)=805.662 temperature=1004.777 | | Etotal =778.013 grad(E)=62.261 E(BOND)=221.508 E(ANGL)=327.190 | | E(IMPR)=94.326 E(VDW )=52.805 E(CDIH)=50.421 E(NOE )=31.763 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1594.715 E(kin)=781.637 temperature=974.814 | | Etotal =813.078 grad(E)=61.542 E(BOND)=234.618 E(ANGL)=380.702 | | E(IMPR)=76.979 E(VDW )=48.938 E(CDIH)=55.559 E(NOE )=16.283 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1609.770 E(kin)=827.128 temperature=1031.548 | | Etotal =782.642 grad(E)=60.534 E(BOND)=229.574 E(ANGL)=370.224 | | E(IMPR)=61.121 E(VDW )=48.518 E(CDIH)=51.192 E(NOE )=22.013 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1642.878 E(kin)=794.014 temperature=990.251 | | Etotal =848.863 grad(E)=63.694 E(BOND)=248.358 E(ANGL)=377.047 | | E(IMPR)=82.310 E(VDW )=54.971 E(CDIH)=65.228 E(NOE )=20.951 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1656.487 E(kin)=816.182 temperature=1017.897 | | Etotal =840.305 grad(E)=61.558 E(BOND)=229.294 E(ANGL)=399.089 | | E(IMPR)=83.709 E(VDW )=55.332 E(CDIH)=62.365 E(NOE )=10.516 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1617.670 E(kin)=797.625 temperature=994.753 | | Etotal =820.045 grad(E)=61.290 E(BOND)=236.388 E(ANGL)=363.917 | | E(IMPR)=83.378 E(VDW )=50.465 E(CDIH)=66.048 E(NOE )=19.849 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1614.787 E(kin)=780.104 temperature=972.902 | | Etotal =834.683 grad(E)=60.362 E(BOND)=216.377 E(ANGL)=367.607 | | E(IMPR)=123.883 E(VDW )=42.889 E(CDIH)=61.318 E(NOE )=22.610 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1615.457 E(kin)=796.208 temperature=992.987 | | Etotal =819.248 grad(E)=63.548 E(BOND)=244.839 E(ANGL)=362.252 | | E(IMPR)=90.083 E(VDW )=39.641 E(CDIH)=50.511 E(NOE )=31.923 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1642.753 E(kin)=810.822 temperature=1011.213 | | Etotal =831.930 grad(E)=60.611 E(BOND)=214.413 E(ANGL)=413.185 | | E(IMPR)=85.038 E(VDW )=42.654 E(CDIH)=43.780 E(NOE )=32.859 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1621.517 E(kin)=806.833 temperature=1006.238 | | Etotal =814.684 grad(E)=61.012 E(BOND)=258.754 E(ANGL)=338.113 | | E(IMPR)=80.037 E(VDW )=38.720 E(CDIH)=64.289 E(NOE )=34.772 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1636.090 E(kin)=801.172 temperature=999.177 | | Etotal =834.918 grad(E)=62.599 E(BOND)=239.683 E(ANGL)=373.433 | | E(IMPR)=75.688 E(VDW )=38.351 E(CDIH)=61.758 E(NOE )=46.005 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1634.434 E(kin)=823.906 temperature=1027.529 | | Etotal =810.529 grad(E)=63.044 E(BOND)=239.305 E(ANGL)=350.106 | | E(IMPR)=106.386 E(VDW )=44.326 E(CDIH)=50.166 E(NOE )=20.241 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1625.091 E(kin)=771.412 temperature=962.062 | | Etotal =853.680 grad(E)=60.856 E(BOND)=229.167 E(ANGL)=404.921 | | E(IMPR)=74.627 E(VDW )=48.775 E(CDIH)=60.839 E(NOE )=35.350 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1661.975 E(kin)=795.137 temperature=991.650 | | Etotal =866.838 grad(E)=64.339 E(BOND)=252.096 E(ANGL)=374.914 | | E(IMPR)=99.044 E(VDW )=52.337 E(CDIH)=40.734 E(NOE )=47.714 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1618.305 E(kin)=806.936 temperature=1006.366 | | Etotal =811.368 grad(E)=62.176 E(BOND)=234.522 E(ANGL)=365.845 | | E(IMPR)=80.640 E(VDW )=53.731 E(CDIH)=46.595 E(NOE )=30.036 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1617.745 E(kin)=727.648 temperature=907.483 | | Etotal =890.097 grad(E)=67.961 E(BOND)=250.562 E(ANGL)=411.584 | | E(IMPR)=69.093 E(VDW )=57.648 E(CDIH)=64.909 E(NOE )=36.302 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1627.301 E(kin)=817.120 temperature=1019.067 | | Etotal =810.181 grad(E)=63.479 E(BOND)=230.926 E(ANGL)=362.287 | | E(IMPR)=68.463 E(VDW )=57.701 E(CDIH)=65.756 E(NOE )=25.047 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1608.361 E(kin)=763.183 temperature=951.800 | | Etotal =845.178 grad(E)=64.996 E(BOND)=246.476 E(ANGL)=378.478 | | E(IMPR)=83.635 E(VDW )=54.800 E(CDIH)=53.347 E(NOE )=28.443 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1616.250 E(kin)=804.747 temperature=1003.635 | | Etotal =811.504 grad(E)=63.279 E(BOND)=258.204 E(ANGL)=341.955 | | E(IMPR)=83.379 E(VDW )=52.118 E(CDIH)=47.515 E(NOE )=28.332 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1598.909 E(kin)=814.885 temperature=1016.279 | | Etotal =784.024 grad(E)=60.270 E(BOND)=229.664 E(ANGL)=352.644 | | E(IMPR)=84.835 E(VDW )=52.720 E(CDIH)=43.799 E(NOE )=20.361 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1617.638 E(kin)=788.596 temperature=983.494 | | Etotal =829.042 grad(E)=60.941 E(BOND)=242.865 E(ANGL)=377.367 | | E(IMPR)=85.981 E(VDW )=56.050 E(CDIH)=48.376 E(NOE )=18.402 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1632.641 E(kin)=784.179 temperature=977.984 | | Etotal =848.463 grad(E)=63.911 E(BOND)=232.235 E(ANGL)=411.791 | | E(IMPR)=76.645 E(VDW )=59.119 E(CDIH)=48.763 E(NOE )=19.911 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1598.182 E(kin)=822.572 temperature=1025.866 | | Etotal =775.610 grad(E)=60.336 E(BOND)=216.891 E(ANGL)=347.601 | | E(IMPR)=84.606 E(VDW )=62.070 E(CDIH)=40.880 E(NOE )=23.563 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1616.941 E(kin)=791.246 temperature=986.798 | | Etotal =825.696 grad(E)=63.226 E(BOND)=263.679 E(ANGL)=347.882 | | E(IMPR)=80.390 E(VDW )=61.262 E(CDIH)=45.855 E(NOE )=26.628 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1627.561 E(kin)=831.372 temperature=1036.841 | | Etotal =796.189 grad(E)=61.526 E(BOND)=222.868 E(ANGL)=376.568 | | E(IMPR)=73.723 E(VDW )=59.775 E(CDIH)=51.019 E(NOE )=12.237 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1606.753 E(kin)=816.036 temperature=1017.715 | | Etotal =790.717 grad(E)=61.648 E(BOND)=249.483 E(ANGL)=331.169 | | E(IMPR)=85.012 E(VDW )=55.336 E(CDIH)=52.531 E(NOE )=17.187 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1593.454 E(kin)=809.573 temperature=1009.655 | | Etotal =783.881 grad(E)=62.173 E(BOND)=220.237 E(ANGL)=344.184 | | E(IMPR)=84.211 E(VDW )=52.284 E(CDIH)=45.503 E(NOE )=37.462 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1616.009 E(kin)=792.902 temperature=988.863 | | Etotal =823.107 grad(E)=64.021 E(BOND)=228.793 E(ANGL)=361.231 | | E(IMPR)=91.775 E(VDW )=47.806 E(CDIH)=50.406 E(NOE )=43.096 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1590.714 E(kin)=802.990 temperature=1001.445 | | Etotal =787.723 grad(E)=63.219 E(BOND)=235.306 E(ANGL)=353.845 | | E(IMPR)=74.006 E(VDW )=45.293 E(CDIH)=43.668 E(NOE )=35.605 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1600.187 E(kin)=755.696 temperature=942.462 | | Etotal =844.491 grad(E)=64.224 E(BOND)=245.686 E(ANGL)=404.400 | | E(IMPR)=88.434 E(VDW )=41.766 E(CDIH)=41.599 E(NOE )=22.607 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1599.794 E(kin)=788.300 temperature=983.124 | | Etotal =811.494 grad(E)=64.215 E(BOND)=249.300 E(ANGL)=382.496 | | E(IMPR)=77.939 E(VDW )=40.514 E(CDIH)=39.415 E(NOE )=21.830 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1594.586 E(kin)=755.302 temperature=941.971 | | Etotal =839.284 grad(E)=65.990 E(BOND)=263.333 E(ANGL)=393.660 | | E(IMPR)=77.718 E(VDW )=40.134 E(CDIH)=39.749 E(NOE )=24.690 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1564.031 E(kin)=783.403 temperature=977.016 | | Etotal =780.628 grad(E)=61.017 E(BOND)=230.805 E(ANGL)=382.344 | | E(IMPR)=70.916 E(VDW )=37.990 E(CDIH)=49.407 E(NOE )=9.166 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1567.765 E(kin)=822.565 temperature=1025.858 | | Etotal =745.200 grad(E)=60.671 E(BOND)=219.412 E(ANGL)=333.270 | | E(IMPR)=82.813 E(VDW )=34.676 E(CDIH)=54.520 E(NOE )=20.510 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1589.924 E(kin)=778.189 temperature=970.514 | | Etotal =811.735 grad(E)=63.776 E(BOND)=251.253 E(ANGL)=368.807 | | E(IMPR)=87.579 E(VDW )=30.885 E(CDIH)=53.823 E(NOE )=19.390 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1607.395 E(kin)=806.353 temperature=1005.639 | | Etotal =801.042 grad(E)=59.765 E(BOND)=216.127 E(ANGL)=390.973 | | E(IMPR)=82.562 E(VDW )=28.324 E(CDIH)=54.568 E(NOE )=28.487 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1608.104 E(kin)=818.315 temperature=1020.558 | | Etotal =789.789 grad(E)=59.051 E(BOND)=236.123 E(ANGL)=370.420 | | E(IMPR)=75.559 E(VDW )=25.142 E(CDIH)=60.611 E(NOE )=21.934 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1589.984 E(kin)=793.941 temperature=990.159 | | Etotal =796.043 grad(E)=64.045 E(BOND)=268.642 E(ANGL)=343.197 | | E(IMPR)=74.103 E(VDW )=20.596 E(CDIH)=61.640 E(NOE )=27.866 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1580.471 E(kin)=772.584 temperature=963.524 | | Etotal =807.887 grad(E)=61.052 E(BOND)=220.940 E(ANGL)=405.015 | | E(IMPR)=87.058 E(VDW )=20.057 E(CDIH)=47.904 E(NOE )=26.913 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1540.172 E(kin)=799.928 temperature=997.626 | | Etotal =740.244 grad(E)=62.520 E(BOND)=274.471 E(ANGL)=292.475 | | E(IMPR)=77.866 E(VDW )=19.943 E(CDIH)=41.888 E(NOE )=33.602 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1543.167 E(kin)=808.359 temperature=1008.140 | | Etotal =734.808 grad(E)=61.503 E(BOND)=253.413 E(ANGL)=319.880 | | E(IMPR)=86.453 E(VDW )=19.723 E(CDIH)=33.233 E(NOE )=22.106 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1524.817 E(kin)=797.325 temperature=994.380 | | Etotal =727.492 grad(E)=60.756 E(BOND)=209.817 E(ANGL)=369.210 | | E(IMPR)=79.223 E(VDW )=18.377 E(CDIH)=29.916 E(NOE )=20.949 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1548.168 E(kin)=832.577 temperature=1038.343 | | Etotal =715.592 grad(E)=60.056 E(BOND)=228.238 E(ANGL)=323.290 | | E(IMPR)=79.937 E(VDW )=16.413 E(CDIH)=33.888 E(NOE )=33.826 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1572.960 E(kin)=787.841 temperature=982.552 | | Etotal =785.119 grad(E)=65.645 E(BOND)=266.343 E(ANGL)=343.087 | | E(IMPR)=89.378 E(VDW )=17.089 E(CDIH)=37.917 E(NOE )=31.304 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1601.614 E(kin)=793.133 temperature=989.151 | | Etotal =808.482 grad(E)=62.726 E(BOND)=242.418 E(ANGL)=404.808 | | E(IMPR)=79.339 E(VDW )=16.788 E(CDIH)=46.073 E(NOE )=19.056 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1588.166 E(kin)=778.494 temperature=970.895 | | Etotal =809.671 grad(E)=62.074 E(BOND)=267.229 E(ANGL)=346.536 | | E(IMPR)=104.045 E(VDW )=18.505 E(CDIH)=47.181 E(NOE )=26.175 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1589.670 E(kin)=790.802 temperature=986.245 | | Etotal =798.867 grad(E)=63.813 E(BOND)=243.735 E(ANGL)=371.490 | | E(IMPR)=75.131 E(VDW )=19.903 E(CDIH)=45.394 E(NOE )=43.214 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1569.968 E(kin)=814.275 temperature=1015.518 | | Etotal =755.694 grad(E)=61.120 E(BOND)=233.688 E(ANGL)=360.038 | | E(IMPR)=55.347 E(VDW )=20.592 E(CDIH)=47.389 E(NOE )=38.639 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1578.649 E(kin)=813.809 temperature=1014.938 | | Etotal =764.839 grad(E)=61.960 E(BOND)=222.530 E(ANGL)=376.430 | | E(IMPR)=72.691 E(VDW )=21.045 E(CDIH)=37.777 E(NOE )=34.365 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1538.827 E(kin)=832.489 temperature=1038.235 | | Etotal =706.338 grad(E)=60.542 E(BOND)=223.132 E(ANGL)=344.715 | | E(IMPR)=61.190 E(VDW )=21.667 E(CDIH)=26.520 E(NOE )=29.114 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1548.113 E(kin)=795.179 temperature=991.703 | | Etotal =752.934 grad(E)=64.502 E(BOND)=252.507 E(ANGL)=354.414 | | E(IMPR)=77.746 E(VDW )=20.881 E(CDIH)=26.549 E(NOE )=20.837 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1550.456 E(kin)=759.549 temperature=947.267 | | Etotal =790.907 grad(E)=67.655 E(BOND)=293.949 E(ANGL)=350.729 | | E(IMPR)=69.682 E(VDW )=21.175 E(CDIH)=28.895 E(NOE )=26.477 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1520.918 E(kin)=790.642 temperature=986.045 | | Etotal =730.276 grad(E)=62.183 E(BOND)=227.082 E(ANGL)=362.617 | | E(IMPR)=54.750 E(VDW )=22.335 E(CDIH)=29.665 E(NOE )=33.827 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1558.634 E(kin)=755.838 temperature=942.640 | | Etotal =802.796 grad(E)=63.263 E(BOND)=270.241 E(ANGL)=383.196 | | E(IMPR)=58.345 E(VDW )=23.585 E(CDIH)=45.506 E(NOE )=21.922 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1571.446 E(kin)=821.025 temperature=1023.937 | | Etotal =750.421 grad(E)=64.957 E(BOND)=267.669 E(ANGL)=342.740 | | E(IMPR)=64.487 E(VDW )=20.146 E(CDIH)=39.820 E(NOE )=15.559 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1562.847 E(kin)=800.482 temperature=998.317 | | Etotal =762.365 grad(E)=62.107 E(BOND)=237.295 E(ANGL)=385.916 | | E(IMPR)=73.795 E(VDW )=19.226 E(CDIH)=34.484 E(NOE )=11.648 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1530.251 E(kin)=812.889 temperature=1013.790 | | Etotal =717.362 grad(E)=64.226 E(BOND)=255.012 E(ANGL)=327.568 | | E(IMPR)=66.029 E(VDW )=16.704 E(CDIH)=36.041 E(NOE )=16.010 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1553.559 E(kin)=782.907 temperature=976.398 | | Etotal =770.652 grad(E)=66.807 E(BOND)=282.095 E(ANGL)=346.918 | | E(IMPR)=77.657 E(VDW )=16.681 E(CDIH)=32.510 E(NOE )=14.792 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1558.131 E(kin)=792.580 temperature=988.462 | | Etotal =765.551 grad(E)=65.201 E(BOND)=272.272 E(ANGL)=354.731 | | E(IMPR)=78.370 E(VDW )=18.799 E(CDIH)=32.643 E(NOE )=8.737 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1511.073 E(kin)=805.012 temperature=1003.967 | | Etotal =706.061 grad(E)=62.670 E(BOND)=252.038 E(ANGL)=329.390 | | E(IMPR)=69.472 E(VDW )=21.223 E(CDIH)=26.680 E(NOE )=7.259 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1562.787 E(kin)=808.004 temperature=1007.698 | | Etotal =754.783 grad(E)=61.207 E(BOND)=223.993 E(ANGL)=383.690 | | E(IMPR)=65.384 E(VDW )=26.698 E(CDIH)=42.698 E(NOE )=12.320 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1574.689 E(kin)=797.357 temperature=994.419 | | Etotal =777.332 grad(E)=63.621 E(BOND)=252.211 E(ANGL)=352.240 | | E(IMPR)=88.253 E(VDW )=28.863 E(CDIH)=39.810 E(NOE )=15.954 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1570.458 E(kin)=810.614 temperature=1010.953 | | Etotal =759.844 grad(E)=64.599 E(BOND)=269.056 E(ANGL)=327.994 | | E(IMPR)=86.295 E(VDW )=28.180 E(CDIH)=32.450 E(NOE )=15.869 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1572.599 E(kin)=750.103 temperature=935.487 | | Etotal =822.496 grad(E)=64.825 E(BOND)=276.822 E(ANGL)=404.132 | | E(IMPR)=66.241 E(VDW )=27.387 E(CDIH)=24.679 E(NOE )=23.234 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1587.270 E(kin)=804.485 temperature=1003.309 | | Etotal =782.785 grad(E)=61.410 E(BOND)=260.446 E(ANGL)=353.960 | | E(IMPR)=91.368 E(VDW )=24.791 E(CDIH)=32.785 E(NOE )=19.436 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1573.971 E(kin)=785.419 temperature=979.532 | | Etotal =788.552 grad(E)=63.230 E(BOND)=259.474 E(ANGL)=394.022 | | E(IMPR)=73.347 E(VDW )=22.519 E(CDIH)=30.444 E(NOE )=8.745 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1558.330 E(kin)=781.687 temperature=974.877 | | Etotal =776.643 grad(E)=64.672 E(BOND)=268.404 E(ANGL)=367.162 | | E(IMPR)=68.652 E(VDW )=19.760 E(CDIH)=35.755 E(NOE )=16.910 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1580.216 E(kin)=828.972 temperature=1033.848 | | Etotal =751.244 grad(E)=63.394 E(BOND)=263.879 E(ANGL)=335.284 | | E(IMPR)=71.512 E(VDW )=18.988 E(CDIH)=33.759 E(NOE )=27.823 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1583.194 E(kin)=798.266 temperature=995.554 | | Etotal =784.927 grad(E)=63.423 E(BOND)=257.817 E(ANGL)=382.936 | | E(IMPR)=64.519 E(VDW )=20.406 E(CDIH)=35.574 E(NOE )=23.676 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1555.673 E(kin)=835.527 temperature=1042.023 | | Etotal =720.146 grad(E)=61.437 E(BOND)=202.214 E(ANGL)=356.111 | | E(IMPR)=65.784 E(VDW )=22.532 E(CDIH)=38.027 E(NOE )=35.479 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1577.303 E(kin)=813.491 temperature=1014.540 | | Etotal =763.813 grad(E)=63.144 E(BOND)=261.215 E(ANGL)=323.969 | | E(IMPR)=85.767 E(VDW )=23.593 E(CDIH)=46.562 E(NOE )=22.706 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1595.996 E(kin)=817.389 temperature=1019.402 | | Etotal =778.607 grad(E)=62.839 E(BOND)=250.142 E(ANGL)=384.027 | | E(IMPR)=58.401 E(VDW )=22.685 E(CDIH)=46.344 E(NOE )=17.008 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1599.345 E(kin)=794.508 temperature=990.867 | | Etotal =804.837 grad(E)=64.380 E(BOND)=290.230 E(ANGL)=364.990 | | E(IMPR)=62.161 E(VDW )=20.119 E(CDIH)=48.906 E(NOE )=18.431 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1586.301 E(kin)=837.060 temperature=1043.935 | | Etotal =749.240 grad(E)=63.575 E(BOND)=247.917 E(ANGL)=339.544 | | E(IMPR)=60.673 E(VDW )=18.074 E(CDIH)=55.352 E(NOE )=27.680 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1570.457 E(kin)=861.867 temperature=1074.872 | | Etotal =708.590 grad(E)=61.266 E(BOND)=243.612 E(ANGL)=312.563 | | E(IMPR)=63.465 E(VDW )=16.974 E(CDIH)=47.109 E(NOE )=24.868 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1580.862 E(kin)=812.549 temperature=1013.366 | | Etotal =768.313 grad(E)=60.555 E(BOND)=228.701 E(ANGL)=368.719 | | E(IMPR)=88.062 E(VDW )=16.533 E(CDIH)=45.876 E(NOE )=20.422 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1576.364 E(kin)=804.587 temperature=1003.437 | | Etotal =771.776 grad(E)=63.439 E(BOND)=236.784 E(ANGL)=347.461 | | E(IMPR)=102.022 E(VDW )=18.220 E(CDIH)=45.604 E(NOE )=21.685 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1576.704 E(kin)=808.906 temperature=1008.823 | | Etotal =767.797 grad(E)=60.871 E(BOND)=254.462 E(ANGL)=349.987 | | E(IMPR)=72.809 E(VDW )=16.311 E(CDIH)=41.128 E(NOE )=33.100 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1585.612 E(kin)=811.506 temperature=1012.066 | | Etotal =774.106 grad(E)=61.491 E(BOND)=264.911 E(ANGL)=341.598 | | E(IMPR)=91.989 E(VDW )=17.538 E(CDIH)=38.446 E(NOE )=19.623 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1557.610 E(kin)=788.223 temperature=983.028 | | Etotal =769.388 grad(E)=65.450 E(BOND)=249.395 E(ANGL)=360.306 | | E(IMPR)=79.922 E(VDW )=16.284 E(CDIH)=42.115 E(NOE )=21.365 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1547.829 E(kin)=828.034 temperature=1032.678 | | Etotal =719.796 grad(E)=63.930 E(BOND)=275.270 E(ANGL)=300.987 | | E(IMPR)=67.579 E(VDW )=15.428 E(CDIH)=35.587 E(NOE )=24.944 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1581.035 E(kin)=784.432 temperature=978.300 | | Etotal =796.603 grad(E)=65.871 E(BOND)=300.119 E(ANGL)=346.082 | | E(IMPR)=84.498 E(VDW )=17.162 E(CDIH)=36.182 E(NOE )=12.561 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1573.592 E(kin)=784.270 temperature=978.099 | | Etotal =789.321 grad(E)=66.201 E(BOND)=269.705 E(ANGL)=373.123 | | E(IMPR)=71.815 E(VDW )=17.600 E(CDIH)=37.502 E(NOE )=19.576 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1575.906 E(kin)=779.769 temperature=972.484 | | Etotal =796.137 grad(E)=66.602 E(BOND)=284.430 E(ANGL)=340.037 | | E(IMPR)=91.744 E(VDW )=17.446 E(CDIH)=33.920 E(NOE )=28.559 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1559.978 E(kin)=788.701 temperature=983.624 | | Etotal =771.277 grad(E)=66.573 E(BOND)=252.190 E(ANGL)=376.498 | | E(IMPR)=60.143 E(VDW )=19.199 E(CDIH)=29.237 E(NOE )=34.011 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1556.360 E(kin)=755.357 temperature=942.040 | | Etotal =801.003 grad(E)=65.639 E(BOND)=250.503 E(ANGL)=406.319 | | E(IMPR)=71.678 E(VDW )=21.789 E(CDIH)=33.727 E(NOE )=16.985 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1561.131 E(kin)=796.611 temperature=993.489 | | Etotal =764.521 grad(E)=64.226 E(BOND)=284.787 E(ANGL)=332.088 | | E(IMPR)=70.126 E(VDW )=24.990 E(CDIH)=35.145 E(NOE )=17.386 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1559.253 E(kin)=828.839 temperature=1033.682 | | Etotal =730.414 grad(E)=62.656 E(BOND)=235.062 E(ANGL)=350.390 | | E(IMPR)=74.764 E(VDW )=24.727 E(CDIH)=27.496 E(NOE )=17.975 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1585.888 E(kin)=807.627 temperature=1007.228 | | Etotal =778.260 grad(E)=63.664 E(BOND)=294.523 E(ANGL)=329.382 | | E(IMPR)=79.197 E(VDW )=24.834 E(CDIH)=31.758 E(NOE )=18.566 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1587.099 E(kin)=803.464 temperature=1002.036 | | Etotal =783.635 grad(E)=62.925 E(BOND)=248.024 E(ANGL)=370.159 | | E(IMPR)=90.422 E(VDW )=23.461 E(CDIH)=26.126 E(NOE )=25.444 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1564.685 E(kin)=781.229 temperature=974.305 | | Etotal =783.457 grad(E)=63.897 E(BOND)=263.559 E(ANGL)=359.080 | | E(IMPR)=86.629 E(VDW )=24.594 E(CDIH)=30.209 E(NOE )=19.386 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1582.945 E(kin)=810.640 temperature=1010.985 | | Etotal =772.305 grad(E)=63.080 E(BOND)=280.825 E(ANGL)=327.238 | | E(IMPR)=88.713 E(VDW )=23.735 E(CDIH)=33.736 E(NOE )=18.059 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1571.193 E(kin)=815.649 temperature=1017.232 | | Etotal =755.544 grad(E)=62.118 E(BOND)=232.427 E(ANGL)=385.380 | | E(IMPR)=56.700 E(VDW )=23.580 E(CDIH)=34.993 E(NOE )=22.464 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1579.255 E(kin)=809.530 temperature=1009.601 | | Etotal =769.725 grad(E)=63.844 E(BOND)=273.251 E(ANGL)=358.742 | | E(IMPR)=63.088 E(VDW )=23.540 E(CDIH)=32.812 E(NOE )=18.292 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1557.651 E(kin)=794.392 temperature=990.722 | | Etotal =763.259 grad(E)=64.032 E(BOND)=279.859 E(ANGL)=334.585 | | E(IMPR)=67.824 E(VDW )=20.147 E(CDIH)=32.915 E(NOE )=27.929 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1543.538 E(kin)=818.198 temperature=1020.411 | | Etotal =725.340 grad(E)=61.911 E(BOND)=252.462 E(ANGL)=330.870 | | E(IMPR)=58.753 E(VDW )=18.605 E(CDIH)=31.976 E(NOE )=32.675 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1574.556 E(kin)=779.557 temperature=972.221 | | Etotal =794.999 grad(E)=65.478 E(BOND)=280.891 E(ANGL)=345.445 | | E(IMPR)=85.337 E(VDW )=18.201 E(CDIH)=37.748 E(NOE )=27.376 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1555.331 E(kin)=770.898 temperature=961.421 | | Etotal =784.432 grad(E)=65.011 E(BOND)=280.745 E(ANGL)=369.321 | | E(IMPR)=68.295 E(VDW )=16.560 E(CDIH)=32.430 E(NOE )=17.082 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1577.665 E(kin)=810.402 temperature=1010.688 | | Etotal =767.263 grad(E)=61.452 E(BOND)=246.846 E(ANGL)=347.436 | | E(IMPR)=93.034 E(VDW )=16.660 E(CDIH)=36.604 E(NOE )=26.682 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1589.342 E(kin)=789.492 temperature=984.611 | | Etotal =799.850 grad(E)=64.869 E(BOND)=249.989 E(ANGL)=405.175 | | E(IMPR)=67.566 E(VDW )=17.330 E(CDIH)=35.678 E(NOE )=24.111 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1554.850 E(kin)=806.437 temperature=1005.743 | | Etotal =748.413 grad(E)=61.219 E(BOND)=233.947 E(ANGL)=357.853 | | E(IMPR)=82.637 E(VDW )=17.510 E(CDIH)=43.353 E(NOE )=13.113 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1573.013 E(kin)=804.264 temperature=1003.034 | | Etotal =768.748 grad(E)=63.864 E(BOND)=246.966 E(ANGL)=351.378 | | E(IMPR)=90.628 E(VDW )=17.183 E(CDIH)=44.304 E(NOE )=18.289 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1568.761 E(kin)=839.323 temperature=1046.758 | | Etotal =729.438 grad(E)=59.228 E(BOND)=225.231 E(ANGL)=322.476 | | E(IMPR)=100.276 E(VDW )=16.568 E(CDIH)=39.876 E(NOE )=25.011 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1566.749 E(kin)=793.954 temperature=990.176 | | Etotal =772.795 grad(E)=62.856 E(BOND)=244.925 E(ANGL)=376.391 | | E(IMPR)=77.644 E(VDW )=17.307 E(CDIH)=42.064 E(NOE )=14.464 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1568.809 E(kin)=789.002 temperature=984.000 | | Etotal =779.807 grad(E)=63.011 E(BOND)=250.299 E(ANGL)=347.726 | | E(IMPR)=72.109 E(VDW )=17.108 E(CDIH)=53.149 E(NOE )=39.417 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1590.433 E(kin)=825.649 temperature=1029.704 | | Etotal =764.783 grad(E)=62.841 E(BOND)=242.897 E(ANGL)=367.441 | | E(IMPR)=76.722 E(VDW )=16.942 E(CDIH)=45.579 E(NOE )=15.202 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1593.751 E(kin)=826.002 temperature=1030.144 | | Etotal =767.749 grad(E)=62.311 E(BOND)=237.773 E(ANGL)=370.997 | | E(IMPR)=67.451 E(VDW )=17.020 E(CDIH)=53.511 E(NOE )=20.996 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1617.679 E(kin)=814.682 temperature=1016.026 | | Etotal =802.998 grad(E)=63.482 E(BOND)=258.133 E(ANGL)=367.897 | | E(IMPR)=73.883 E(VDW )=19.004 E(CDIH)=54.128 E(NOE )=29.952 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1614.175 E(kin)=844.100 temperature=1052.714 | | Etotal =770.075 grad(E)=66.115 E(BOND)=267.617 E(ANGL)=340.510 | | E(IMPR)=71.129 E(VDW )=17.447 E(CDIH)=58.724 E(NOE )=14.649 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1615.373 E(kin)=784.042 temperature=977.814 | | Etotal =831.331 grad(E)=66.360 E(BOND)=280.580 E(ANGL)=385.846 | | E(IMPR)=74.687 E(VDW )=17.255 E(CDIH)=53.544 E(NOE )=19.418 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1624.124 E(kin)=770.446 temperature=960.858 | | Etotal =853.677 grad(E)=66.840 E(BOND)=265.501 E(ANGL)=424.287 | | E(IMPR)=82.593 E(VDW )=18.183 E(CDIH)=38.671 E(NOE )=24.442 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1601.115 E(kin)=750.455 temperature=935.926 | | Etotal =850.660 grad(E)=67.551 E(BOND)=285.446 E(ANGL)=403.011 | | E(IMPR)=83.045 E(VDW )=18.734 E(CDIH)=36.905 E(NOE )=23.520 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1599.107 E(kin)=764.834 temperature=953.858 | | Etotal =834.273 grad(E)=66.819 E(BOND)=290.694 E(ANGL)=401.409 | | E(IMPR)=63.104 E(VDW )=19.880 E(CDIH)=40.136 E(NOE )=19.050 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1566.678 E(kin)=803.610 temperature=1002.218 | | Etotal =763.067 grad(E)=64.213 E(BOND)=273.889 E(ANGL)=338.248 | | E(IMPR)=76.546 E(VDW )=20.614 E(CDIH)=38.914 E(NOE )=14.857 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1600.812 E(kin)=819.392 temperature=1021.901 | | Etotal =781.420 grad(E)=64.996 E(BOND)=258.356 E(ANGL)=366.188 | | E(IMPR)=86.943 E(VDW )=20.708 E(CDIH)=36.475 E(NOE )=12.749 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1607.793 E(kin)=797.553 temperature=994.664 | | Etotal =810.240 grad(E)=66.862 E(BOND)=305.578 E(ANGL)=344.618 | | E(IMPR)=77.049 E(VDW )=19.724 E(CDIH)=48.965 E(NOE )=14.306 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1578.779 E(kin)=791.264 temperature=986.821 | | Etotal =787.515 grad(E)=63.855 E(BOND)=255.831 E(ANGL)=368.300 | | E(IMPR)=79.609 E(VDW )=19.503 E(CDIH)=46.096 E(NOE )=18.176 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1589.867 E(kin)=848.129 temperature=1057.740 | | Etotal =741.737 grad(E)=61.521 E(BOND)=250.168 E(ANGL)=332.777 | | E(IMPR)=81.877 E(VDW )=18.075 E(CDIH)=39.879 E(NOE )=18.960 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1592.413 E(kin)=774.684 temperature=966.143 | | Etotal =817.729 grad(E)=63.744 E(BOND)=282.379 E(ANGL)=364.103 | | E(IMPR)=90.138 E(VDW )=17.688 E(CDIH)=40.091 E(NOE )=23.330 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1612.014 E(kin)=800.249 temperature=998.027 | | Etotal =811.765 grad(E)=67.397 E(BOND)=286.769 E(ANGL)=370.962 | | E(IMPR)=71.893 E(VDW )=19.769 E(CDIH)=47.047 E(NOE )=15.325 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1600.392 E(kin)=766.408 temperature=955.821 | | Etotal =833.984 grad(E)=65.695 E(BOND)=284.325 E(ANGL)=366.559 | | E(IMPR)=84.324 E(VDW )=22.484 E(CDIH)=56.972 E(NOE )=19.320 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1587.137 E(kin)=789.432 temperature=984.535 | | Etotal =797.705 grad(E)=65.049 E(BOND)=229.388 E(ANGL)=406.134 | | E(IMPR)=68.861 E(VDW )=25.570 E(CDIH)=55.656 E(NOE )=12.096 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1599.926 E(kin)=820.723 temperature=1023.560 | | Etotal =779.203 grad(E)=61.452 E(BOND)=241.629 E(ANGL)=360.856 | | E(IMPR)=87.967 E(VDW )=26.211 E(CDIH)=47.068 E(NOE )=15.472 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1607.878 E(kin)=847.176 temperature=1056.551 | | Etotal =760.702 grad(E)=62.445 E(BOND)=245.662 E(ANGL)=365.027 | | E(IMPR)=66.161 E(VDW )=24.182 E(CDIH)=46.804 E(NOE )=12.866 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1585.498 E(kin)=803.111 temperature=1001.596 | | Etotal =782.386 grad(E)=65.225 E(BOND)=237.174 E(ANGL)=386.095 | | E(IMPR)=59.314 E(VDW )=22.829 E(CDIH)=50.091 E(NOE )=26.882 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1614.095 E(kin)=777.169 temperature=969.242 | | Etotal =836.926 grad(E)=64.762 E(BOND)=259.204 E(ANGL)=415.293 | | E(IMPR)=77.693 E(VDW )=23.954 E(CDIH)=46.105 E(NOE )=14.677 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1634.062 E(kin)=798.927 temperature=996.378 | | Etotal =835.135 grad(E)=64.577 E(BOND)=270.899 E(ANGL)=371.415 | | E(IMPR)=86.139 E(VDW )=25.703 E(CDIH)=54.500 E(NOE )=26.479 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1617.161 E(kin)=792.013 temperature=987.755 | | Etotal =825.148 grad(E)=64.449 E(BOND)=258.316 E(ANGL)=388.965 | | E(IMPR)=78.014 E(VDW )=28.914 E(CDIH)=51.929 E(NOE )=19.009 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1618.235 E(kin)=789.276 temperature=984.342 | | Etotal =828.959 grad(E)=64.310 E(BOND)=269.430 E(ANGL)=348.882 | | E(IMPR)=119.722 E(VDW )=33.560 E(CDIH)=39.645 E(NOE )=17.720 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1626.308 E(kin)=788.546 temperature=983.431 | | Etotal =837.762 grad(E)=65.656 E(BOND)=268.389 E(ANGL)=382.492 | | E(IMPR)=84.156 E(VDW )=36.766 E(CDIH)=48.368 E(NOE )=17.592 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1626.168 E(kin)=796.561 temperature=993.427 | | Etotal =829.606 grad(E)=65.440 E(BOND)=259.284 E(ANGL)=373.276 | | E(IMPR)=91.963 E(VDW )=40.803 E(CDIH)=46.903 E(NOE )=17.376 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1639.187 E(kin)=845.314 temperature=1054.228 | | Etotal =793.873 grad(E)=63.246 E(BOND)=229.113 E(ANGL)=399.533 | | E(IMPR)=63.889 E(VDW )=42.326 E(CDIH)=40.868 E(NOE )=18.144 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1651.211 E(kin)=809.344 temperature=1009.369 | | Etotal =841.867 grad(E)=63.773 E(BOND)=236.153 E(ANGL)=400.618 | | E(IMPR)=88.341 E(VDW )=41.839 E(CDIH)=54.507 E(NOE )=20.409 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1659.239 E(kin)=793.481 temperature=989.585 | | Etotal =865.758 grad(E)=62.470 E(BOND)=262.737 E(ANGL)=391.513 | | E(IMPR)=84.744 E(VDW )=45.869 E(CDIH)=59.494 E(NOE )=21.402 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1639.815 E(kin)=820.762 temperature=1023.609 | | Etotal =819.053 grad(E)=63.067 E(BOND)=255.675 E(ANGL)=369.511 | | E(IMPR)=87.035 E(VDW )=40.255 E(CDIH)=48.839 E(NOE )=17.737 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1626.116 E(kin)=818.823 temperature=1021.190 | | Etotal =807.293 grad(E)=64.318 E(BOND)=276.389 E(ANGL)=370.471 | | E(IMPR)=70.443 E(VDW )=35.796 E(CDIH)=37.824 E(NOE )=16.369 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1635.190 E(kin)=770.081 temperature=960.402 | | Etotal =865.109 grad(E)=65.917 E(BOND)=240.823 E(ANGL)=427.839 | | E(IMPR)=88.803 E(VDW )=33.018 E(CDIH)=44.910 E(NOE )=29.716 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1644.936 E(kin)=818.656 temperature=1020.982 | | Etotal =826.280 grad(E)=67.871 E(BOND)=252.544 E(ANGL)=391.176 | | E(IMPR)=89.708 E(VDW )=32.056 E(CDIH)=42.930 E(NOE )=17.867 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1616.536 E(kin)=783.843 temperature=977.565 | | Etotal =832.693 grad(E)=66.362 E(BOND)=263.793 E(ANGL)=415.559 | | E(IMPR)=65.006 E(VDW )=29.703 E(CDIH)=41.203 E(NOE )=17.430 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1614.690 E(kin)=800.210 temperature=997.977 | | Etotal =814.480 grad(E)=64.047 E(BOND)=251.635 E(ANGL)=404.542 | | E(IMPR)=76.145 E(VDW )=26.541 E(CDIH)=37.921 E(NOE )=17.696 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1589.050 E(kin)=797.390 temperature=994.461 | | Etotal =791.660 grad(E)=66.460 E(BOND)=272.216 E(ANGL)=352.042 | | E(IMPR)=83.509 E(VDW )=24.813 E(CDIH)=44.306 E(NOE )=14.774 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1620.291 E(kin)=749.731 temperature=935.023 | | Etotal =870.560 grad(E)=70.727 E(BOND)=283.642 E(ANGL)=423.068 | | E(IMPR)=77.959 E(VDW )=22.451 E(CDIH)=43.083 E(NOE )=20.358 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1602.162 E(kin)=801.157 temperature=999.159 | | Etotal =801.004 grad(E)=66.977 E(BOND)=306.008 E(ANGL)=349.035 | | E(IMPR)=70.878 E(VDW )=23.750 E(CDIH)=39.710 E(NOE )=11.623 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1594.780 E(kin)=820.296 temperature=1023.027 | | Etotal =774.484 grad(E)=64.735 E(BOND)=262.316 E(ANGL)=339.168 | | E(IMPR)=81.515 E(VDW )=25.595 E(CDIH)=44.694 E(NOE )=21.196 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1633.305 E(kin)=771.581 temperature=962.273 | | Etotal =861.724 grad(E)=68.311 E(BOND)=262.541 E(ANGL)=418.108 | | E(IMPR)=82.814 E(VDW )=26.462 E(CDIH)=52.218 E(NOE )=19.583 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1625.909 E(kin)=790.091 temperature=985.358 | | Etotal =835.818 grad(E)=69.610 E(BOND)=283.396 E(ANGL)=365.201 | | E(IMPR)=86.743 E(VDW )=27.909 E(CDIH)=60.096 E(NOE )=12.473 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1625.263 E(kin)=783.895 temperature=977.631 | | Etotal =841.368 grad(E)=67.180 E(BOND)=256.746 E(ANGL)=397.389 | | E(IMPR)=81.463 E(VDW )=28.689 E(CDIH)=59.792 E(NOE )=17.289 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1636.627 E(kin)=802.161 temperature=1000.411 | | Etotal =834.466 grad(E)=65.953 E(BOND)=239.627 E(ANGL)=412.168 | | E(IMPR)=88.471 E(VDW )=30.172 E(CDIH)=46.565 E(NOE )=17.463 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1644.331 E(kin)=815.220 temperature=1016.698 | | Etotal =829.111 grad(E)=67.292 E(BOND)=282.047 E(ANGL)=379.268 | | E(IMPR)=73.389 E(VDW )=26.890 E(CDIH)=45.118 E(NOE )=22.399 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1621.692 E(kin)=808.809 temperature=1008.702 | | Etotal =812.882 grad(E)=65.899 E(BOND)=275.579 E(ANGL)=359.737 | | E(IMPR)=86.492 E(VDW )=23.053 E(CDIH)=54.723 E(NOE )=13.298 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1595.133 E(kin)=830.841 temperature=1036.179 | | Etotal =764.292 grad(E)=65.302 E(BOND)=284.765 E(ANGL)=332.069 | | E(IMPR)=68.878 E(VDW )=21.979 E(CDIH)=39.397 E(NOE )=17.204 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1591.268 E(kin)=756.031 temperature=942.880 | | Etotal =835.237 grad(E)=67.556 E(BOND)=275.357 E(ANGL)=395.572 | | E(IMPR)=88.464 E(VDW )=23.019 E(CDIH)=37.509 E(NOE )=15.316 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1617.437 E(kin)=768.147 temperature=957.991 | | Etotal =849.290 grad(E)=69.894 E(BOND)=302.246 E(ANGL)=387.876 | | E(IMPR)=76.812 E(VDW )=22.338 E(CDIH)=36.642 E(NOE )=23.376 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1611.093 E(kin)=815.683 temperature=1017.274 | | Etotal =795.411 grad(E)=66.195 E(BOND)=262.681 E(ANGL)=383.192 | | E(IMPR)=68.127 E(VDW )=24.810 E(CDIH)=34.503 E(NOE )=22.097 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1628.713 E(kin)=790.767 temperature=986.200 | | Etotal =837.947 grad(E)=65.355 E(BOND)=277.603 E(ANGL)=394.784 | | E(IMPR)=70.354 E(VDW )=24.105 E(CDIH)=52.962 E(NOE )=18.139 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1682.376 E(kin)=822.805 temperature=1026.157 | | Etotal =859.571 grad(E)=72.173 E(BOND)=283.314 E(ANGL)=417.414 | | E(IMPR)=60.066 E(VDW )=23.082 E(CDIH)=55.079 E(NOE )=20.615 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1634.112 E(kin)=809.946 temperature=1010.120 | | Etotal =824.165 grad(E)=67.111 E(BOND)=297.984 E(ANGL)=389.511 | | E(IMPR)=70.395 E(VDW )=21.069 E(CDIH)=32.496 E(NOE )=12.711 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1595.360 E(kin)=779.536 temperature=972.195 | | Etotal =815.823 grad(E)=69.025 E(BOND)=254.696 E(ANGL)=384.092 | | E(IMPR)=97.143 E(VDW )=18.418 E(CDIH)=46.610 E(NOE )=14.864 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1598.712 E(kin)=809.215 temperature=1009.208 | | Etotal =789.497 grad(E)=66.737 E(BOND)=265.960 E(ANGL)=371.276 | | E(IMPR)=74.806 E(VDW )=18.249 E(CDIH)=54.391 E(NOE )=4.815 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1614.000 E(kin)=804.246 temperature=1003.011 | | Etotal =809.754 grad(E)=66.819 E(BOND)=271.206 E(ANGL)=370.579 | | E(IMPR)=79.194 E(VDW )=18.990 E(CDIH)=48.102 E(NOE )=21.684 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1638.273 E(kin)=817.137 temperature=1019.088 | | Etotal =821.136 grad(E)=65.680 E(BOND)=250.105 E(ANGL)=415.179 | | E(IMPR)=61.960 E(VDW )=19.077 E(CDIH)=52.929 E(NOE )=21.886 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1624.268 E(kin)=818.563 temperature=1020.867 | | Etotal =805.705 grad(E)=66.434 E(BOND)=265.607 E(ANGL)=392.288 | | E(IMPR)=69.468 E(VDW )=18.005 E(CDIH)=52.193 E(NOE )=8.143 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1586.311 E(kin)=795.976 temperature=992.698 | | Etotal =790.334 grad(E)=67.327 E(BOND)=247.971 E(ANGL)=389.987 | | E(IMPR)=67.942 E(VDW )=18.989 E(CDIH)=52.934 E(NOE )=12.510 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1592.552 E(kin)=782.808 temperature=976.275 | | Etotal =809.744 grad(E)=65.812 E(BOND)=313.182 E(ANGL)=348.116 | | E(IMPR)=68.834 E(VDW )=20.385 E(CDIH)=45.658 E(NOE )=13.569 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1584.004 E(kin)=833.587 temperature=1039.604 | | Etotal =750.417 grad(E)=64.667 E(BOND)=282.586 E(ANGL)=319.825 | | E(IMPR)=58.272 E(VDW )=20.930 E(CDIH)=50.414 E(NOE )=18.389 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1596.652 E(kin)=791.174 temperature=986.708 | | Etotal =805.478 grad(E)=64.088 E(BOND)=256.190 E(ANGL)=384.855 | | E(IMPR)=88.285 E(VDW )=21.832 E(CDIH)=41.641 E(NOE )=12.676 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1591.523 E(kin)=814.924 temperature=1016.329 | | Etotal =776.599 grad(E)=65.809 E(BOND)=246.308 E(ANGL)=384.083 | | E(IMPR)=67.548 E(VDW )=22.529 E(CDIH)=42.312 E(NOE )=13.818 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1610.482 E(kin)=805.029 temperature=1003.988 | | Etotal =805.453 grad(E)=67.449 E(BOND)=249.497 E(ANGL)=383.221 | | E(IMPR)=76.457 E(VDW )=23.226 E(CDIH)=49.595 E(NOE )=23.456 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1596.234 E(kin)=797.919 temperature=995.121 | | Etotal =798.314 grad(E)=68.649 E(BOND)=293.489 E(ANGL)=339.073 | | E(IMPR)=84.603 E(VDW )=21.990 E(CDIH)=32.135 E(NOE )=27.023 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1613.484 E(kin)=795.872 temperature=992.568 | | Etotal =817.612 grad(E)=69.161 E(BOND)=300.762 E(ANGL)=352.038 | | E(IMPR)=75.502 E(VDW )=22.192 E(CDIH)=41.867 E(NOE )=25.250 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1616.755 E(kin)=781.313 temperature=974.411 | | Etotal =835.442 grad(E)=68.497 E(BOND)=267.660 E(ANGL)=413.555 | | E(IMPR)=66.824 E(VDW )=21.854 E(CDIH)=45.615 E(NOE )=19.933 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1610.566 E(kin)=807.494 temperature=1007.062 | | Etotal =803.072 grad(E)=67.591 E(BOND)=280.534 E(ANGL)=367.513 | | E(IMPR)=74.725 E(VDW )=19.582 E(CDIH)=49.314 E(NOE )=11.404 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1569.385 E(kin)=819.080 temperature=1021.512 | | Etotal =750.304 grad(E)=67.545 E(BOND)=266.666 E(ANGL)=359.608 | | E(IMPR)=52.690 E(VDW )=18.973 E(CDIH)=42.788 E(NOE )=9.580 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1571.551 E(kin)=797.552 temperature=994.663 | | Etotal =773.999 grad(E)=66.391 E(BOND)=259.964 E(ANGL)=376.960 | | E(IMPR)=67.224 E(VDW )=17.726 E(CDIH)=36.581 E(NOE )=15.544 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1633.750 E(kin)=822.316 temperature=1025.548 | | Etotal =811.433 grad(E)=68.882 E(BOND)=266.484 E(ANGL)=374.063 | | E(IMPR)=107.922 E(VDW )=18.206 E(CDIH)=31.842 E(NOE )=12.916 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1614.023 E(kin)=774.085 temperature=965.396 | | Etotal =839.938 grad(E)=68.031 E(BOND)=253.976 E(ANGL)=429.793 | | E(IMPR)=88.729 E(VDW )=19.129 E(CDIH)=42.298 E(NOE )=6.012 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1564.777 E(kin)=750.566 temperature=936.065 | | Etotal =814.210 grad(E)=67.668 E(BOND)=305.706 E(ANGL)=345.817 | | E(IMPR)=88.803 E(VDW )=19.965 E(CDIH)=34.637 E(NOE )=19.282 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1607.529 E(kin)=834.835 temperature=1041.160 | | Etotal =772.694 grad(E)=66.668 E(BOND)=270.662 E(ANGL)=355.960 | | E(IMPR)=60.538 E(VDW )=20.345 E(CDIH)=35.619 E(NOE )=29.571 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1583.430 E(kin)=790.579 temperature=985.967 | | Etotal =792.851 grad(E)=69.945 E(BOND)=273.862 E(ANGL)=373.996 | | E(IMPR)=76.283 E(VDW )=20.068 E(CDIH)=33.697 E(NOE )=14.945 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1601.394 E(kin)=769.741 temperature=959.979 | | Etotal =831.653 grad(E)=70.349 E(BOND)=300.530 E(ANGL)=387.569 | | E(IMPR)=77.772 E(VDW )=18.573 E(CDIH)=32.845 E(NOE )=14.364 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1574.697 E(kin)=800.500 temperature=998.339 | | Etotal =774.197 grad(E)=65.892 E(BOND)=253.542 E(ANGL)=373.587 | | E(IMPR)=75.242 E(VDW )=18.241 E(CDIH)=38.887 E(NOE )=14.697 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1585.585 E(kin)=825.343 temperature=1029.323 | | Etotal =760.242 grad(E)=66.677 E(BOND)=252.281 E(ANGL)=373.446 | | E(IMPR)=55.543 E(VDW )=16.785 E(CDIH)=45.602 E(NOE )=16.585 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1595.565 E(kin)=751.123 temperature=936.759 | | Etotal =844.442 grad(E)=69.094 E(BOND)=308.870 E(ANGL)=402.820 | | E(IMPR)=63.651 E(VDW )=17.729 E(CDIH)=37.955 E(NOE )=13.417 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1601.648 E(kin)=818.465 temperature=1020.744 | | Etotal =783.184 grad(E)=64.422 E(BOND)=280.819 E(ANGL)=351.427 | | E(IMPR)=81.342 E(VDW )=17.727 E(CDIH)=41.838 E(NOE )=10.030 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1583.433 E(kin)=826.583 temperature=1030.869 | | Etotal =756.849 grad(E)=69.045 E(BOND)=285.941 E(ANGL)=337.861 | | E(IMPR)=70.107 E(VDW )=18.693 E(CDIH)=29.543 E(NOE )=14.705 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1595.810 E(kin)=831.577 temperature=1037.096 | | Etotal =764.233 grad(E)=66.224 E(BOND)=250.683 E(ANGL)=371.491 | | E(IMPR)=82.042 E(VDW )=20.303 E(CDIH)=21.885 E(NOE )=17.828 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1591.628 E(kin)=803.042 temperature=1001.510 | | Etotal =788.586 grad(E)=67.808 E(BOND)=273.279 E(ANGL)=364.583 | | E(IMPR)=81.709 E(VDW )=21.159 E(CDIH)=26.338 E(NOE )=21.517 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1582.480 E(kin)=780.058 temperature=972.845 | | Etotal =802.422 grad(E)=67.563 E(BOND)=297.003 E(ANGL)=380.363 | | E(IMPR)=64.949 E(VDW )=23.062 E(CDIH)=24.894 E(NOE )=12.153 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1616.363 E(kin)=781.105 temperature=974.151 | | Etotal =835.258 grad(E)=68.182 E(BOND)=275.712 E(ANGL)=380.822 | | E(IMPR)=101.527 E(VDW )=23.510 E(CDIH)=29.446 E(NOE )=24.240 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1592.414 E(kin)=815.827 temperature=1017.454 | | Etotal =776.587 grad(E)=63.036 E(BOND)=263.573 E(ANGL)=368.553 | | E(IMPR)=66.075 E(VDW )=22.079 E(CDIH)=35.325 E(NOE )=20.980 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1598.042 E(kin)=818.598 temperature=1020.911 | | Etotal =779.444 grad(E)=67.921 E(BOND)=268.393 E(ANGL)=361.778 | | E(IMPR)=76.578 E(VDW )=20.192 E(CDIH)=33.283 E(NOE )=19.219 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1585.484 E(kin)=831.637 temperature=1037.171 | | Etotal =753.847 grad(E)=66.888 E(BOND)=286.252 E(ANGL)=298.282 | | E(IMPR)=106.729 E(VDW )=18.984 E(CDIH)=26.593 E(NOE )=17.006 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1605.713 E(kin)=844.036 temperature=1052.635 | | Etotal =761.677 grad(E)=67.573 E(BOND)=283.777 E(ANGL)=323.715 | | E(IMPR)=84.496 E(VDW )=19.430 E(CDIH)=35.519 E(NOE )=14.741 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1608.323 E(kin)=780.933 temperature=973.936 | | Etotal =827.391 grad(E)=71.551 E(BOND)=324.609 E(ANGL)=354.931 | | E(IMPR)=74.502 E(VDW )=20.895 E(CDIH)=39.621 E(NOE )=12.833 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1638.704 E(kin)=768.655 temperature=958.624 | | Etotal =870.049 grad(E)=73.226 E(BOND)=311.275 E(ANGL)=398.748 | | E(IMPR)=83.161 E(VDW )=20.847 E(CDIH)=32.617 E(NOE )=23.401 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1627.784 E(kin)=797.933 temperature=995.138 | | Etotal =829.850 grad(E)=68.673 E(BOND)=272.736 E(ANGL)=393.718 | | E(IMPR)=83.497 E(VDW )=20.613 E(CDIH)=30.149 E(NOE )=29.137 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1583.814 E(kin)=833.245 temperature=1039.178 | | Etotal =750.569 grad(E)=67.095 E(BOND)=273.754 E(ANGL)=329.968 | | E(IMPR)=82.432 E(VDW )=19.358 E(CDIH)=28.295 E(NOE )=16.763 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1591.125 E(kin)=815.112 temperature=1016.563 | | Etotal =776.012 grad(E)=68.996 E(BOND)=287.295 E(ANGL)=344.674 | | E(IMPR)=76.063 E(VDW )=19.105 E(CDIH)=27.899 E(NOE )=20.976 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1599.917 E(kin)=755.121 temperature=941.745 | | Etotal =844.795 grad(E)=71.458 E(BOND)=321.869 E(ANGL)=384.734 | | E(IMPR)=72.088 E(VDW )=18.292 E(CDIH)=33.789 E(NOE )=14.023 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1594.919 E(kin)=799.577 temperature=997.189 | | Etotal =795.342 grad(E)=69.551 E(BOND)=281.254 E(ANGL)=367.534 | | E(IMPR)=76.703 E(VDW )=18.908 E(CDIH)=37.978 E(NOE )=12.966 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1624.076 E(kin)=824.209 temperature=1027.908 | | Etotal =799.867 grad(E)=67.280 E(BOND)=291.744 E(ANGL)=349.182 | | E(IMPR)=66.532 E(VDW )=18.178 E(CDIH)=41.893 E(NOE )=32.338 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1588.284 E(kin)=759.696 temperature=947.451 | | Etotal =828.588 grad(E)=68.691 E(BOND)=296.465 E(ANGL)=412.668 | | E(IMPR)=65.481 E(VDW )=16.408 E(CDIH)=21.966 E(NOE )=15.601 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1603.594 E(kin)=860.106 temperature=1072.677 | | Etotal =743.488 grad(E)=66.346 E(BOND)=254.303 E(ANGL)=351.563 | | E(IMPR)=80.408 E(VDW )=16.124 E(CDIH)=24.939 E(NOE )=16.151 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1583.791 E(kin)=797.011 temperature=993.988 | | Etotal =786.781 grad(E)=66.861 E(BOND)=286.412 E(ANGL)=360.179 | | E(IMPR)=69.698 E(VDW )=16.267 E(CDIH)=27.852 E(NOE )=26.373 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1599.079 E(kin)=745.174 temperature=929.339 | | Etotal =853.906 grad(E)=71.039 E(BOND)=303.608 E(ANGL)=414.917 | | E(IMPR)=66.995 E(VDW )=17.118 E(CDIH)=34.370 E(NOE )=16.898 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1583.341 E(kin)=835.304 temperature=1041.745 | | Etotal =748.037 grad(E)=67.535 E(BOND)=273.101 E(ANGL)=357.874 | | E(IMPR)=49.144 E(VDW )=16.429 E(CDIH)=37.882 E(NOE )=13.607 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1585.259 E(kin)=846.407 temperature=1055.592 | | Etotal =738.852 grad(E)=63.797 E(BOND)=265.448 E(ANGL)=340.630 | | E(IMPR)=74.851 E(VDW )=16.244 E(CDIH)=29.306 E(NOE )=12.373 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1563.772 E(kin)=793.221 temperature=989.261 | | Etotal =770.551 grad(E)=67.073 E(BOND)=296.691 E(ANGL)=353.372 | | E(IMPR)=63.094 E(VDW )=16.043 E(CDIH)=23.119 E(NOE )=18.232 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1596.074 E(kin)=843.319 temperature=1051.741 | | Etotal =752.755 grad(E)=65.772 E(BOND)=244.045 E(ANGL)=366.810 | | E(IMPR)=71.532 E(VDW )=15.507 E(CDIH)=30.082 E(NOE )=24.779 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1593.053 E(kin)=816.026 temperature=1017.703 | | Etotal =777.027 grad(E)=65.824 E(BOND)=287.248 E(ANGL)=348.961 | | E(IMPR)=82.200 E(VDW )=15.426 E(CDIH)=28.041 E(NOE )=15.152 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1593.997 E(kin)=800.300 temperature=998.090 | | Etotal =793.697 grad(E)=67.402 E(BOND)=274.155 E(ANGL)=367.778 | | E(IMPR)=84.001 E(VDW )=16.278 E(CDIH)=27.245 E(NOE )=24.240 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1600.659 E(kin)=809.314 temperature=1009.332 | | Etotal =791.345 grad(E)=66.026 E(BOND)=258.091 E(ANGL)=401.632 | | E(IMPR)=68.671 E(VDW )=16.391 E(CDIH)=28.307 E(NOE )=18.252 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1617.099 E(kin)=790.797 temperature=986.238 | | Etotal =826.302 grad(E)=67.317 E(BOND)=261.102 E(ANGL)=430.699 | | E(IMPR)=75.427 E(VDW )=16.057 E(CDIH)=30.953 E(NOE )=12.063 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1591.903 E(kin)=807.423 temperature=1006.973 | | Etotal =784.481 grad(E)=67.008 E(BOND)=263.089 E(ANGL)=356.144 | | E(IMPR)=80.773 E(VDW )=17.822 E(CDIH)=40.418 E(NOE )=26.235 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1639.961 E(kin)=809.235 temperature=1009.233 | | Etotal =830.726 grad(E)=68.607 E(BOND)=300.091 E(ANGL)=358.012 | | E(IMPR)=83.387 E(VDW )=16.913 E(CDIH)=44.455 E(NOE )=27.867 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1612.636 E(kin)=794.186 temperature=990.465 | | Etotal =818.450 grad(E)=66.959 E(BOND)=277.983 E(ANGL)=378.328 | | E(IMPR)=83.940 E(VDW )=18.371 E(CDIH)=46.355 E(NOE )=13.474 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1591.311 E(kin)=769.552 temperature=959.742 | | Etotal =821.759 grad(E)=68.095 E(BOND)=282.812 E(ANGL)=403.992 | | E(IMPR)=65.918 E(VDW )=16.740 E(CDIH)=42.097 E(NOE )=10.200 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1592.994 E(kin)=822.226 temperature=1025.435 | | Etotal =770.768 grad(E)=63.430 E(BOND)=253.842 E(ANGL)=364.698 | | E(IMPR)=80.607 E(VDW )=15.294 E(CDIH)=36.541 E(NOE )=19.785 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1618.272 E(kin)=815.308 temperature=1016.808 | | Etotal =802.963 grad(E)=69.545 E(BOND)=299.548 E(ANGL)=339.298 | | E(IMPR)=96.016 E(VDW )=15.067 E(CDIH)=35.441 E(NOE )=17.594 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1609.174 E(kin)=790.247 temperature=985.552 | | Etotal =818.928 grad(E)=67.123 E(BOND)=286.156 E(ANGL)=397.522 | | E(IMPR)=79.046 E(VDW )=16.288 E(CDIH)=29.236 E(NOE )=10.680 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1617.167 E(kin)=831.728 temperature=1037.285 | | Etotal =785.439 grad(E)=65.006 E(BOND)=239.593 E(ANGL)=403.438 | | E(IMPR)=69.424 E(VDW )=17.483 E(CDIH)=37.372 E(NOE )=18.130 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1618.684 E(kin)=793.841 temperature=990.034 | | Etotal =824.843 grad(E)=70.988 E(BOND)=304.675 E(ANGL)=362.187 | | E(IMPR)=89.059 E(VDW )=18.480 E(CDIH)=33.880 E(NOE )=16.562 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2752.693 E(kin)=816.616 temperature=1018.438 | | Etotal =1936.077 grad(E)=152.578 E(BOND)=268.564 E(ANGL)=916.716 | | E(IMPR)=679.215 E(VDW )=18.448 E(CDIH)=31.476 E(NOE )=21.658 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1837.354 E(kin)=798.475 temperature=995.814 | | Etotal =1038.879 grad(E)=104.969 E(BOND)=314.091 E(ANGL)=486.735 | | E(IMPR)=153.356 E(VDW )=18.137 E(CDIH)=40.151 E(NOE )=26.408 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1753.190 E(kin)=829.559 temperature=1034.580 | | Etotal =923.631 grad(E)=96.957 E(BOND)=281.929 E(ANGL)=415.153 | | E(IMPR)=144.724 E(VDW )=16.780 E(CDIH)=37.200 E(NOE )=27.844 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1723.762 E(kin)=848.353 temperature=1058.019 | | Etotal =875.409 grad(E)=96.958 E(BOND)=286.459 E(ANGL)=379.405 | | E(IMPR)=138.747 E(VDW )=16.569 E(CDIH)=35.579 E(NOE )=18.652 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1697.584 E(kin)=841.811 temperature=1049.861 | | Etotal =855.772 grad(E)=97.327 E(BOND)=280.639 E(ANGL)=384.915 | | E(IMPR)=124.462 E(VDW )=16.097 E(CDIH)=33.282 E(NOE )=16.378 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1714.465 E(kin)=838.585 temperature=1045.836 | | Etotal =875.881 grad(E)=96.702 E(BOND)=267.575 E(ANGL)=416.426 | | E(IMPR)=131.855 E(VDW )=16.006 E(CDIH)=29.916 E(NOE )=14.104 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1723.431 E(kin)=817.798 temperature=1019.912 | | Etotal =905.633 grad(E)=97.109 E(BOND)=332.528 E(ANGL)=380.972 | | E(IMPR)=123.584 E(VDW )=16.855 E(CDIH)=30.061 E(NOE )=21.633 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1711.533 E(kin)=814.819 temperature=1016.197 | | Etotal =896.714 grad(E)=95.407 E(BOND)=279.685 E(ANGL)=423.943 | | E(IMPR)=128.033 E(VDW )=15.657 E(CDIH)=27.412 E(NOE )=21.984 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1730.311 E(kin)=761.536 temperature=949.745 | | Etotal =968.776 grad(E)=99.777 E(BOND)=341.679 E(ANGL)=402.376 | | E(IMPR)=166.428 E(VDW )=15.944 E(CDIH)=22.598 E(NOE )=19.750 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1720.183 E(kin)=792.138 temperature=987.910 | | Etotal =928.045 grad(E)=104.626 E(BOND)=284.295 E(ANGL)=421.639 | | E(IMPR)=166.202 E(VDW )=14.310 E(CDIH)=24.199 E(NOE )=17.400 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1705.315 E(kin)=822.676 temperature=1025.997 | | Etotal =882.639 grad(E)=95.783 E(BOND)=261.171 E(ANGL)=407.368 | | E(IMPR)=147.387 E(VDW )=15.131 E(CDIH)=38.588 E(NOE )=12.993 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1704.236 E(kin)=837.394 temperature=1044.351 | | Etotal =866.842 grad(E)=94.889 E(BOND)=264.103 E(ANGL)=410.939 | | E(IMPR)=128.623 E(VDW )=14.281 E(CDIH)=32.259 E(NOE )=16.639 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1684.008 E(kin)=816.878 temperature=1018.765 | | Etotal =867.130 grad(E)=98.589 E(BOND)=249.017 E(ANGL)=431.487 | | E(IMPR)=120.389 E(VDW )=12.722 E(CDIH)=25.243 E(NOE )=28.273 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1702.725 E(kin)=807.404 temperature=1006.949 | | Etotal =895.321 grad(E)=95.168 E(BOND)=288.215 E(ANGL)=452.421 | | E(IMPR)=89.440 E(VDW )=12.560 E(CDIH)=31.121 E(NOE )=21.564 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1726.362 E(kin)=810.455 temperature=1010.755 | | Etotal =915.906 grad(E)=96.068 E(BOND)=292.661 E(ANGL)=439.231 | | E(IMPR)=122.597 E(VDW )=12.186 E(CDIH)=34.026 E(NOE )=15.206 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1712.250 E(kin)=761.109 temperature=949.213 | | Etotal =951.141 grad(E)=100.230 E(BOND)=299.226 E(ANGL)=417.654 | | E(IMPR)=147.561 E(VDW )=14.036 E(CDIH)=40.228 E(NOE )=32.437 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1743.151 E(kin)=790.937 temperature=986.413 | | Etotal =952.214 grad(E)=96.651 E(BOND)=291.319 E(ANGL)=477.237 | | E(IMPR)=122.697 E(VDW )=13.859 E(CDIH)=34.808 E(NOE )=12.293 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1702.771 E(kin)=835.178 temperature=1041.587 | | Etotal =867.593 grad(E)=96.782 E(BOND)=294.272 E(ANGL)=417.971 | | E(IMPR)=93.718 E(VDW )=14.276 E(CDIH)=31.147 E(NOE )=16.207 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1664.886 E(kin)=805.162 temperature=1004.154 | | Etotal =859.724 grad(E)=90.554 E(BOND)=277.658 E(ANGL)=411.981 | | E(IMPR)=95.164 E(VDW )=13.073 E(CDIH)=34.679 E(NOE )=27.169 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1703.354 E(kin)=788.505 temperature=983.380 | | Etotal =914.849 grad(E)=96.840 E(BOND)=320.940 E(ANGL)=410.156 | | E(IMPR)=116.451 E(VDW )=12.919 E(CDIH)=27.085 E(NOE )=27.298 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1691.056 E(kin)=843.867 temperature=1052.425 | | Etotal =847.189 grad(E)=91.972 E(BOND)=261.255 E(ANGL)=413.387 | | E(IMPR)=113.219 E(VDW )=12.580 E(CDIH)=29.466 E(NOE )=17.282 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1714.462 E(kin)=835.809 temperature=1042.375 | | Etotal =878.653 grad(E)=95.644 E(BOND)=321.807 E(ANGL)=367.777 | | E(IMPR)=128.131 E(VDW )=13.296 E(CDIH)=34.850 E(NOE )=12.793 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1687.504 E(kin)=768.583 temperature=958.534 | | Etotal =918.921 grad(E)=96.143 E(BOND)=293.666 E(ANGL)=432.861 | | E(IMPR)=119.488 E(VDW )=13.781 E(CDIH)=36.205 E(NOE )=22.920 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1694.718 E(kin)=798.162 temperature=995.424 | | Etotal =896.556 grad(E)=94.814 E(BOND)=316.230 E(ANGL)=406.211 | | E(IMPR)=109.558 E(VDW )=15.060 E(CDIH)=32.390 E(NOE )=17.107 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1689.715 E(kin)=793.650 temperature=989.796 | | Etotal =896.065 grad(E)=96.371 E(BOND)=276.229 E(ANGL)=430.681 | | E(IMPR)=123.035 E(VDW )=16.083 E(CDIH)=33.113 E(NOE )=16.924 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1674.521 E(kin)=774.234 temperature=965.582 | | Etotal =900.287 grad(E)=92.740 E(BOND)=274.482 E(ANGL)=438.872 | | E(IMPR)=115.950 E(VDW )=17.894 E(CDIH)=39.223 E(NOE )=13.867 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1711.382 E(kin)=842.789 temperature=1051.080 | | Etotal =868.593 grad(E)=95.517 E(BOND)=275.975 E(ANGL)=398.033 | | E(IMPR)=122.378 E(VDW )=19.061 E(CDIH)=31.960 E(NOE )=21.187 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1712.954 E(kin)=815.311 temperature=1016.811 | | Etotal =897.642 grad(E)=93.042 E(BOND)=270.227 E(ANGL)=441.990 | | E(IMPR)=110.776 E(VDW )=18.153 E(CDIH)=35.564 E(NOE )=20.933 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1719.965 E(kin)=804.492 temperature=1003.318 | | Etotal =915.473 grad(E)=95.204 E(BOND)=314.998 E(ANGL)=435.871 | | E(IMPR)=83.798 E(VDW )=16.727 E(CDIH)=45.389 E(NOE )=18.691 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1760.056 E(kin)=804.643 temperature=1003.506 | | Etotal =955.414 grad(E)=99.031 E(BOND)=303.578 E(ANGL)=431.099 | | E(IMPR)=130.101 E(VDW )=16.343 E(CDIH)=58.429 E(NOE )=15.864 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1740.189 E(kin)=785.942 temperature=980.183 | | Etotal =954.248 grad(E)=98.043 E(BOND)=351.343 E(ANGL)=394.964 | | E(IMPR)=118.806 E(VDW )=15.226 E(CDIH)=50.400 E(NOE )=23.508 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1724.390 E(kin)=829.523 temperature=1034.535 | | Etotal =894.867 grad(E)=95.654 E(BOND)=273.540 E(ANGL)=419.487 | | E(IMPR)=126.256 E(VDW )=14.340 E(CDIH)=41.072 E(NOE )=20.171 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1694.747 E(kin)=776.978 temperature=969.004 | | Etotal =917.769 grad(E)=100.166 E(BOND)=321.474 E(ANGL)=412.414 | | E(IMPR)=109.988 E(VDW )=14.154 E(CDIH)=33.310 E(NOE )=26.430 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1694.287 E(kin)=805.860 temperature=1005.024 | | Etotal =888.427 grad(E)=92.986 E(BOND)=281.120 E(ANGL)=416.774 | | E(IMPR)=116.663 E(VDW )=14.904 E(CDIH)=47.746 E(NOE )=11.220 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1702.909 E(kin)=829.708 temperature=1034.766 | | Etotal =873.201 grad(E)=96.458 E(BOND)=316.087 E(ANGL)=387.637 | | E(IMPR)=99.031 E(VDW )=15.402 E(CDIH)=39.464 E(NOE )=15.581 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1671.299 E(kin)=835.623 temperature=1042.142 | | Etotal =835.676 grad(E)=96.797 E(BOND)=271.790 E(ANGL)=406.722 | | E(IMPR)=94.427 E(VDW )=14.909 E(CDIH)=31.363 E(NOE )=16.464 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1682.166 E(kin)=773.306 temperature=964.425 | | Etotal =908.859 grad(E)=97.361 E(BOND)=289.021 E(ANGL)=420.312 | | E(IMPR)=129.646 E(VDW )=15.717 E(CDIH)=30.462 E(NOE )=23.702 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1716.015 E(kin)=793.135 temperature=989.155 | | Etotal =922.879 grad(E)=98.627 E(BOND)=253.890 E(ANGL)=485.389 | | E(IMPR)=116.363 E(VDW )=17.159 E(CDIH)=28.881 E(NOE )=21.197 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1738.535 E(kin)=820.661 temperature=1023.483 | | Etotal =917.874 grad(E)=101.238 E(BOND)=295.333 E(ANGL)=433.118 | | E(IMPR)=120.779 E(VDW )=18.311 E(CDIH)=32.581 E(NOE )=17.753 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1708.993 E(kin)=863.741 temperature=1077.210 | | Etotal =845.252 grad(E)=94.671 E(BOND)=296.827 E(ANGL)=362.636 | | E(IMPR)=116.409 E(VDW )=18.838 E(CDIH)=32.169 E(NOE )=18.373 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1719.445 E(kin)=758.744 temperature=946.264 | | Etotal =960.701 grad(E)=99.823 E(BOND)=283.618 E(ANGL)=486.516 | | E(IMPR)=121.046 E(VDW )=17.560 E(CDIH)=36.812 E(NOE )=15.148 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1715.748 E(kin)=809.337 temperature=1009.361 | | Etotal =906.410 grad(E)=96.356 E(BOND)=319.388 E(ANGL)=388.007 | | E(IMPR)=119.610 E(VDW )=17.056 E(CDIH)=45.413 E(NOE )=16.935 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1696.260 E(kin)=812.363 temperature=1013.135 | | Etotal =883.896 grad(E)=95.177 E(BOND)=307.893 E(ANGL)=401.382 | | E(IMPR)=108.184 E(VDW )=16.633 E(CDIH)=39.492 E(NOE )=10.313 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1721.454 E(kin)=786.732 temperature=981.168 | | Etotal =934.723 grad(E)=102.171 E(BOND)=328.390 E(ANGL)=418.452 | | E(IMPR)=117.721 E(VDW )=17.246 E(CDIH)=42.170 E(NOE )=10.744 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1710.364 E(kin)=828.269 temperature=1032.971 | | Etotal =882.095 grad(E)=95.242 E(BOND)=306.411 E(ANGL)=391.831 | | E(IMPR)=101.592 E(VDW )=17.223 E(CDIH)=50.023 E(NOE )=15.015 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1744.739 E(kin)=778.186 temperature=970.511 | | Etotal =966.553 grad(E)=97.463 E(BOND)=318.878 E(ANGL)=456.136 | | E(IMPR)=103.654 E(VDW )=17.009 E(CDIH)=50.617 E(NOE )=20.259 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1732.652 E(kin)=799.541 temperature=997.143 | | Etotal =933.111 grad(E)=98.067 E(BOND)=323.019 E(ANGL)=410.430 | | E(IMPR)=104.823 E(VDW )=16.788 E(CDIH)=42.052 E(NOE )=35.999 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1708.345 E(kin)=788.311 temperature=983.138 | | Etotal =920.034 grad(E)=95.390 E(BOND)=292.628 E(ANGL)=452.185 | | E(IMPR)=102.728 E(VDW )=17.817 E(CDIH)=41.629 E(NOE )=13.047 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1720.085 E(kin)=809.632 temperature=1009.728 | | Etotal =910.453 grad(E)=94.142 E(BOND)=293.605 E(ANGL)=461.222 | | E(IMPR)=88.517 E(VDW )=18.624 E(CDIH)=34.058 E(NOE )=14.427 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1728.484 E(kin)=795.057 temperature=991.551 | | Etotal =933.427 grad(E)=97.473 E(BOND)=313.016 E(ANGL)=468.178 | | E(IMPR)=79.982 E(VDW )=20.103 E(CDIH)=30.084 E(NOE )=22.064 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1691.710 E(kin)=798.610 temperature=995.983 | | Etotal =893.099 grad(E)=97.172 E(BOND)=299.541 E(ANGL)=430.994 | | E(IMPR)=91.845 E(VDW )=19.451 E(CDIH)=31.310 E(NOE )=19.959 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1722.288 E(kin)=800.791 temperature=998.702 | | Etotal =921.497 grad(E)=97.580 E(BOND)=286.913 E(ANGL)=455.941 | | E(IMPR)=104.631 E(VDW )=17.587 E(CDIH)=38.193 E(NOE )=18.232 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1698.222 E(kin)=797.087 temperature=994.082 | | Etotal =901.135 grad(E)=97.888 E(BOND)=302.945 E(ANGL)=405.795 | | E(IMPR)=114.125 E(VDW )=18.144 E(CDIH)=32.532 E(NOE )=27.594 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1690.307 E(kin)=855.350 temperature=1066.745 | | Etotal =834.958 grad(E)=93.707 E(BOND)=243.703 E(ANGL)=428.257 | | E(IMPR)=111.057 E(VDW )=16.642 E(CDIH)=15.671 E(NOE )=19.628 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1676.945 E(kin)=776.261 temperature=968.109 | | Etotal =900.684 grad(E)=99.145 E(BOND)=293.395 E(ANGL)=425.975 | | E(IMPR)=120.732 E(VDW )=17.238 E(CDIH)=22.505 E(NOE )=20.840 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1728.630 E(kin)=785.110 temperature=979.146 | | Etotal =943.521 grad(E)=103.961 E(BOND)=323.291 E(ANGL)=421.422 | | E(IMPR)=133.920 E(VDW )=18.057 E(CDIH)=28.241 E(NOE )=18.590 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1719.350 E(kin)=831.686 temperature=1037.233 | | Etotal =887.664 grad(E)=99.818 E(BOND)=271.750 E(ANGL)=437.630 | | E(IMPR)=120.571 E(VDW )=18.203 E(CDIH)=22.052 E(NOE )=17.458 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1695.320 E(kin)=848.274 temperature=1057.920 | | Etotal =847.046 grad(E)=94.363 E(BOND)=263.072 E(ANGL)=412.707 | | E(IMPR)=105.506 E(VDW )=17.073 E(CDIH)=25.838 E(NOE )=22.850 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1698.286 E(kin)=857.354 temperature=1069.244 | | Etotal =840.932 grad(E)=93.872 E(BOND)=251.990 E(ANGL)=403.007 | | E(IMPR)=118.332 E(VDW )=16.979 E(CDIH)=29.541 E(NOE )=21.083 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1692.041 E(kin)=793.686 temperature=989.841 | | Etotal =898.355 grad(E)=100.378 E(BOND)=296.567 E(ANGL)=437.967 | | E(IMPR)=107.346 E(VDW )=17.226 E(CDIH)=23.109 E(NOE )=16.141 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1687.972 E(kin)=761.800 temperature=950.075 | | Etotal =926.171 grad(E)=98.967 E(BOND)=281.223 E(ANGL)=459.150 | | E(IMPR)=127.347 E(VDW )=18.462 E(CDIH)=22.917 E(NOE )=17.071 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1702.558 E(kin)=829.966 temperature=1035.088 | | Etotal =872.592 grad(E)=94.986 E(BOND)=273.463 E(ANGL)=414.203 | | E(IMPR)=112.962 E(VDW )=19.382 E(CDIH)=31.078 E(NOE )=21.505 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1714.415 E(kin)=765.739 temperature=954.988 | | Etotal =948.676 grad(E)=100.936 E(BOND)=356.763 E(ANGL)=415.519 | | E(IMPR)=106.273 E(VDW )=19.400 E(CDIH)=33.079 E(NOE )=17.642 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1683.130 E(kin)=808.786 temperature=1008.674 | | Etotal =874.343 grad(E)=97.095 E(BOND)=306.472 E(ANGL)=401.415 | | E(IMPR)=99.891 E(VDW )=20.973 E(CDIH)=33.069 E(NOE )=12.523 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1687.178 E(kin)=782.719 temperature=976.163 | | Etotal =904.459 grad(E)=97.114 E(BOND)=279.548 E(ANGL)=442.201 | | E(IMPR)=94.534 E(VDW )=21.000 E(CDIH)=47.160 E(NOE )=20.015 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1727.067 E(kin)=789.260 temperature=984.322 | | Etotal =937.806 grad(E)=99.019 E(BOND)=275.095 E(ANGL)=467.575 | | E(IMPR)=113.503 E(VDW )=20.723 E(CDIH)=38.984 E(NOE )=21.927 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1712.744 E(kin)=806.266 temperature=1005.531 | | Etotal =906.478 grad(E)=101.107 E(BOND)=295.166 E(ANGL)=406.602 | | E(IMPR)=125.066 E(VDW )=20.172 E(CDIH)=29.196 E(NOE )=30.276 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1692.908 E(kin)=841.082 temperature=1048.951 | | Etotal =851.826 grad(E)=96.227 E(BOND)=294.610 E(ANGL)=403.911 | | E(IMPR)=87.139 E(VDW )=19.445 E(CDIH)=24.363 E(NOE )=22.358 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1708.975 E(kin)=788.688 temperature=983.608 | | Etotal =920.287 grad(E)=100.013 E(BOND)=300.841 E(ANGL)=430.567 | | E(IMPR)=116.520 E(VDW )=19.412 E(CDIH)=31.078 E(NOE )=21.868 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1695.289 E(kin)=823.402 temperature=1026.901 | | Etotal =871.887 grad(E)=95.794 E(BOND)=326.766 E(ANGL)=381.927 | | E(IMPR)=94.892 E(VDW )=20.186 E(CDIH)=33.082 E(NOE )=15.033 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1689.877 E(kin)=830.614 temperature=1035.896 | | Etotal =859.262 grad(E)=96.951 E(BOND)=303.654 E(ANGL)=375.229 | | E(IMPR)=108.409 E(VDW )=19.494 E(CDIH)=35.610 E(NOE )=16.866 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1688.235 E(kin)=800.427 temperature=998.249 | | Etotal =887.807 grad(E)=97.752 E(BOND)=303.619 E(ANGL)=436.362 | | E(IMPR)=83.211 E(VDW )=17.524 E(CDIH)=32.074 E(NOE )=15.019 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1678.562 E(kin)=821.714 temperature=1024.797 | | Etotal =856.848 grad(E)=95.238 E(BOND)=316.369 E(ANGL)=393.153 | | E(IMPR)=83.744 E(VDW )=17.612 E(CDIH)=26.338 E(NOE )=19.632 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1686.706 E(kin)=856.484 temperature=1068.159 | | Etotal =830.223 grad(E)=89.377 E(BOND)=275.581 E(ANGL)=376.918 | | E(IMPR)=93.622 E(VDW )=17.038 E(CDIH)=36.145 E(NOE )=30.918 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1679.928 E(kin)=788.767 temperature=983.707 | | Etotal =891.161 grad(E)=98.834 E(BOND)=308.825 E(ANGL)=408.355 | | E(IMPR)=106.892 E(VDW )=17.966 E(CDIH)=27.812 E(NOE )=21.309 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1681.767 E(kin)=756.087 temperature=942.950 | | Etotal =925.680 grad(E)=103.065 E(BOND)=323.524 E(ANGL)=435.302 | | E(IMPR)=105.945 E(VDW )=17.539 E(CDIH)=21.760 E(NOE )=21.609 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1679.157 E(kin)=865.724 temperature=1079.683 | | Etotal =813.433 grad(E)=94.562 E(BOND)=270.980 E(ANGL)=387.991 | | E(IMPR)=87.611 E(VDW )=18.452 E(CDIH)=27.292 E(NOE )=21.108 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1686.082 E(kin)=783.789 temperature=977.498 | | Etotal =902.293 grad(E)=101.677 E(BOND)=302.832 E(ANGL)=425.757 | | E(IMPR)=107.071 E(VDW )=18.143 E(CDIH)=24.220 E(NOE )=24.269 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1701.367 E(kin)=795.043 temperature=991.533 | | Etotal =906.324 grad(E)=98.645 E(BOND)=288.096 E(ANGL)=428.276 | | E(IMPR)=116.308 E(VDW )=17.537 E(CDIH)=37.806 E(NOE )=18.301 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1716.409 E(kin)=758.824 temperature=946.364 | | Etotal =957.585 grad(E)=104.682 E(BOND)=370.500 E(ANGL)=415.641 | | E(IMPR)=100.147 E(VDW )=18.977 E(CDIH)=36.992 E(NOE )=15.327 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1710.084 E(kin)=808.532 temperature=1008.356 | | Etotal =901.552 grad(E)=98.163 E(BOND)=302.090 E(ANGL)=436.683 | | E(IMPR)=95.177 E(VDW )=19.655 E(CDIH)=36.914 E(NOE )=11.033 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1710.979 E(kin)=823.243 temperature=1026.703 | | Etotal =887.736 grad(E)=98.771 E(BOND)=291.563 E(ANGL)=412.057 | | E(IMPR)=112.525 E(VDW )=20.179 E(CDIH)=35.558 E(NOE )=15.853 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1723.704 E(kin)=807.495 temperature=1007.063 | | Etotal =916.210 grad(E)=101.698 E(BOND)=290.671 E(ANGL)=405.851 | | E(IMPR)=134.634 E(VDW )=21.298 E(CDIH)=44.133 E(NOE )=19.623 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1756.313 E(kin)=821.612 temperature=1024.669 | | Etotal =934.701 grad(E)=99.017 E(BOND)=277.508 E(ANGL)=433.063 | | E(IMPR)=140.191 E(VDW )=21.729 E(CDIH)=37.931 E(NOE )=24.279 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1752.334 E(kin)=812.465 temperature=1013.262 | | Etotal =939.868 grad(E)=98.936 E(BOND)=285.971 E(ANGL)=463.268 | | E(IMPR)=103.513 E(VDW )=22.269 E(CDIH)=42.254 E(NOE )=22.593 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1731.629 E(kin)=812.730 temperature=1013.592 | | Etotal =918.899 grad(E)=98.886 E(BOND)=262.822 E(ANGL)=453.724 | | E(IMPR)=110.410 E(VDW )=21.454 E(CDIH)=40.345 E(NOE )=30.144 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1738.905 E(kin)=777.279 temperature=969.379 | | Etotal =961.626 grad(E)=101.938 E(BOND)=319.516 E(ANGL)=442.464 | | E(IMPR)=111.712 E(VDW )=22.808 E(CDIH)=36.903 E(NOE )=28.222 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1742.318 E(kin)=753.577 temperature=939.820 | | Etotal =988.741 grad(E)=100.106 E(BOND)=343.110 E(ANGL)=425.567 | | E(IMPR)=134.125 E(VDW )=21.843 E(CDIH)=37.563 E(NOE )=26.533 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1725.070 E(kin)=855.413 temperature=1066.823 | | Etotal =869.657 grad(E)=93.729 E(BOND)=310.092 E(ANGL)=387.433 | | E(IMPR)=97.162 E(VDW )=21.940 E(CDIH)=35.626 E(NOE )=17.405 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1734.167 E(kin)=775.229 temperature=966.823 | | Etotal =958.939 grad(E)=100.695 E(BOND)=295.178 E(ANGL)=467.301 | | E(IMPR)=118.618 E(VDW )=21.667 E(CDIH)=44.042 E(NOE )=12.132 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1725.807 E(kin)=861.280 temperature=1074.140 | | Etotal =864.527 grad(E)=94.078 E(BOND)=246.123 E(ANGL)=418.761 | | E(IMPR)=128.213 E(VDW )=18.510 E(CDIH)=41.629 E(NOE )=11.292 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1716.937 E(kin)=773.626 temperature=964.823 | | Etotal =943.311 grad(E)=98.119 E(BOND)=268.808 E(ANGL)=496.671 | | E(IMPR)=97.982 E(VDW )=17.857 E(CDIH)=46.269 E(NOE )=15.724 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1715.353 E(kin)=807.987 temperature=1007.677 | | Etotal =907.366 grad(E)=95.391 E(BOND)=321.856 E(ANGL)=404.100 | | E(IMPR)=103.654 E(VDW )=17.093 E(CDIH)=42.287 E(NOE )=18.376 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1741.299 E(kin)=823.795 temperature=1027.391 | | Etotal =917.505 grad(E)=99.277 E(BOND)=332.043 E(ANGL)=396.639 | | E(IMPR)=110.888 E(VDW )=16.564 E(CDIH)=41.190 E(NOE )=20.181 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1723.331 E(kin)=815.636 temperature=1017.216 | | Etotal =907.696 grad(E)=98.431 E(BOND)=266.776 E(ANGL)=450.492 | | E(IMPR)=110.925 E(VDW )=16.239 E(CDIH)=41.489 E(NOE )=21.775 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1733.919 E(kin)=850.264 temperature=1060.403 | | Etotal =883.655 grad(E)=97.514 E(BOND)=293.105 E(ANGL)=397.365 | | E(IMPR)=115.408 E(VDW )=16.290 E(CDIH)=31.807 E(NOE )=29.680 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1718.655 E(kin)=834.430 temperature=1040.654 | | Etotal =884.225 grad(E)=99.344 E(BOND)=282.246 E(ANGL)=419.936 | | E(IMPR)=100.996 E(VDW )=17.622 E(CDIH)=34.843 E(NOE )=28.582 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1717.582 E(kin)=824.212 temperature=1027.911 | | Etotal =893.371 grad(E)=99.997 E(BOND)=311.666 E(ANGL)=409.205 | | E(IMPR)=101.546 E(VDW )=16.599 E(CDIH)=37.042 E(NOE )=17.312 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1720.154 E(kin)=819.128 temperature=1021.572 | | Etotal =901.026 grad(E)=100.132 E(BOND)=327.302 E(ANGL)=399.839 | | E(IMPR)=93.904 E(VDW )=16.838 E(CDIH)=38.349 E(NOE )=24.793 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1733.076 E(kin)=837.368 temperature=1044.320 | | Etotal =895.708 grad(E)=101.594 E(BOND)=275.436 E(ANGL)=403.030 | | E(IMPR)=135.117 E(VDW )=15.311 E(CDIH)=41.182 E(NOE )=25.632 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1722.498 E(kin)=876.620 temperature=1093.272 | | Etotal =845.878 grad(E)=96.037 E(BOND)=298.253 E(ANGL)=375.239 | | E(IMPR)=96.388 E(VDW )=15.541 E(CDIH)=40.868 E(NOE )=19.590 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1726.902 E(kin)=777.566 temperature=969.738 | | Etotal =949.336 grad(E)=105.240 E(BOND)=289.197 E(ANGL)=446.559 | | E(IMPR)=138.290 E(VDW )=16.566 E(CDIH)=37.755 E(NOE )=20.969 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1715.143 E(kin)=828.769 temperature=1033.595 | | Etotal =886.374 grad(E)=100.673 E(BOND)=308.086 E(ANGL)=400.567 | | E(IMPR)=110.441 E(VDW )=16.307 E(CDIH)=38.878 E(NOE )=12.095 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1737.313 E(kin)=798.407 temperature=995.729 | | Etotal =938.907 grad(E)=107.079 E(BOND)=312.828 E(ANGL)=448.181 | | E(IMPR)=101.742 E(VDW )=16.229 E(CDIH)=43.679 E(NOE )=16.248 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1709.791 E(kin)=762.878 temperature=951.419 | | Etotal =946.913 grad(E)=102.844 E(BOND)=305.807 E(ANGL)=422.219 | | E(IMPR)=137.521 E(VDW )=18.219 E(CDIH)=38.470 E(NOE )=24.676 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1709.014 E(kin)=820.156 temperature=1022.854 | | Etotal =888.858 grad(E)=99.876 E(BOND)=273.643 E(ANGL)=419.150 | | E(IMPR)=121.805 E(VDW )=18.667 E(CDIH)=39.931 E(NOE )=15.662 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1714.706 E(kin)=789.462 temperature=984.573 | | Etotal =925.244 grad(E)=103.107 E(BOND)=290.144 E(ANGL)=413.051 | | E(IMPR)=145.615 E(VDW )=18.924 E(CDIH)=33.437 E(NOE )=24.074 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1742.602 E(kin)=787.992 temperature=982.740 | | Etotal =954.611 grad(E)=104.445 E(BOND)=312.915 E(ANGL)=440.936 | | E(IMPR)=124.772 E(VDW )=19.565 E(CDIH)=29.706 E(NOE )=26.718 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1710.642 E(kin)=797.063 temperature=994.053 | | Etotal =913.579 grad(E)=101.837 E(BOND)=305.581 E(ANGL)=454.612 | | E(IMPR)=87.637 E(VDW )=20.149 E(CDIH)=29.962 E(NOE )=15.639 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1692.240 E(kin)=791.042 temperature=986.544 | | Etotal =901.198 grad(E)=101.053 E(BOND)=300.719 E(ANGL)=403.208 | | E(IMPR)=128.560 E(VDW )=19.621 E(CDIH)=28.146 E(NOE )=20.945 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1690.465 E(kin)=822.749 temperature=1026.087 | | Etotal =867.716 grad(E)=94.817 E(BOND)=293.252 E(ANGL)=377.405 | | E(IMPR)=123.895 E(VDW )=19.759 E(CDIH)=33.058 E(NOE )=20.347 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1694.149 E(kin)=830.317 temperature=1035.526 | | Etotal =863.832 grad(E)=97.008 E(BOND)=288.402 E(ANGL)=413.979 | | E(IMPR)=92.665 E(VDW )=17.371 E(CDIH)=29.934 E(NOE )=21.481 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1685.487 E(kin)=775.034 temperature=966.579 | | Etotal =910.453 grad(E)=102.625 E(BOND)=306.989 E(ANGL)=417.782 | | E(IMPR)=126.016 E(VDW )=16.738 E(CDIH)=29.717 E(NOE )=13.210 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1681.975 E(kin)=781.626 temperature=974.801 | | Etotal =900.349 grad(E)=101.369 E(BOND)=310.967 E(ANGL)=396.641 | | E(IMPR)=130.161 E(VDW )=14.790 E(CDIH)=30.860 E(NOE )=16.930 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1698.103 E(kin)=790.165 temperature=985.450 | | Etotal =907.938 grad(E)=103.009 E(BOND)=303.825 E(ANGL)=429.967 | | E(IMPR)=106.413 E(VDW )=15.940 E(CDIH)=36.605 E(NOE )=15.189 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1708.667 E(kin)=841.658 temperature=1049.669 | | Etotal =867.009 grad(E)=102.261 E(BOND)=263.904 E(ANGL)=413.424 | | E(IMPR)=123.897 E(VDW )=16.140 E(CDIH)=34.462 E(NOE )=15.181 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1709.055 E(kin)=816.731 temperature=1018.582 | | Etotal =892.324 grad(E)=102.765 E(BOND)=306.531 E(ANGL)=422.861 | | E(IMPR)=95.310 E(VDW )=15.076 E(CDIH)=24.840 E(NOE )=27.707 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1702.545 E(kin)=774.890 temperature=966.399 | | Etotal =927.655 grad(E)=101.199 E(BOND)=362.029 E(ANGL)=389.837 | | E(IMPR)=108.347 E(VDW )=14.259 E(CDIH)=27.588 E(NOE )=25.595 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1686.258 E(kin)=843.500 temperature=1051.966 | | Etotal =842.758 grad(E)=101.023 E(BOND)=259.796 E(ANGL)=387.070 | | E(IMPR)=137.203 E(VDW )=14.781 E(CDIH)=30.700 E(NOE )=13.208 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1701.828 E(kin)=792.777 temperature=988.708 | | Etotal =909.051 grad(E)=101.369 E(BOND)=322.676 E(ANGL)=409.783 | | E(IMPR)=115.481 E(VDW )=15.139 E(CDIH)=33.600 E(NOE )=12.373 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1692.546 E(kin)=778.317 temperature=970.675 | | Etotal =914.228 grad(E)=101.664 E(BOND)=258.076 E(ANGL)=467.386 | | E(IMPR)=128.017 E(VDW )=15.336 E(CDIH)=29.399 E(NOE )=16.013 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1723.900 E(kin)=777.190 temperature=969.268 | | Etotal =946.710 grad(E)=101.633 E(BOND)=314.790 E(ANGL)=441.194 | | E(IMPR)=124.237 E(VDW )=15.865 E(CDIH)=32.507 E(NOE )=18.118 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1703.356 E(kin)=782.068 temperature=975.352 | | Etotal =921.288 grad(E)=104.602 E(BOND)=320.807 E(ANGL)=422.999 | | E(IMPR)=105.936 E(VDW )=15.204 E(CDIH)=41.129 E(NOE )=15.212 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1719.340 E(kin)=792.648 temperature=988.547 | | Etotal =926.692 grad(E)=103.121 E(BOND)=294.947 E(ANGL)=442.450 | | E(IMPR)=121.405 E(VDW )=15.815 E(CDIH)=37.456 E(NOE )=14.619 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1708.488 E(kin)=792.402 temperature=988.240 | | Etotal =916.087 grad(E)=100.742 E(BOND)=294.402 E(ANGL)=448.988 | | E(IMPR)=99.607 E(VDW )=16.194 E(CDIH)=39.471 E(NOE )=17.425 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1713.119 E(kin)=859.818 temperature=1072.318 | | Etotal =853.301 grad(E)=98.777 E(BOND)=261.218 E(ANGL)=404.409 | | E(IMPR)=106.560 E(VDW )=14.967 E(CDIH)=47.230 E(NOE )=18.916 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1737.831 E(kin)=757.549 temperature=944.774 | | Etotal =980.282 grad(E)=106.604 E(BOND)=291.797 E(ANGL)=481.334 | | E(IMPR)=123.917 E(VDW )=15.357 E(CDIH)=43.550 E(NOE )=24.327 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1715.350 E(kin)=831.950 temperature=1037.562 | | Etotal =883.400 grad(E)=100.807 E(BOND)=304.257 E(ANGL)=394.971 | | E(IMPR)=109.985 E(VDW )=15.031 E(CDIH)=47.977 E(NOE )=11.180 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1704.589 E(kin)=810.278 temperature=1010.534 | | Etotal =894.311 grad(E)=100.738 E(BOND)=287.708 E(ANGL)=423.317 | | E(IMPR)=112.932 E(VDW )=14.627 E(CDIH)=35.790 E(NOE )=19.937 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1692.337 E(kin)=818.980 temperature=1021.386 | | Etotal =873.358 grad(E)=102.278 E(BOND)=274.201 E(ANGL)=425.153 | | E(IMPR)=110.516 E(VDW )=15.747 E(CDIH)=33.108 E(NOE )=14.633 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1728.906 E(kin)=753.619 temperature=939.872 | | Etotal =975.287 grad(E)=112.640 E(BOND)=326.168 E(ANGL)=457.776 | | E(IMPR)=124.611 E(VDW )=18.690 E(CDIH)=30.173 E(NOE )=17.869 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1722.529 E(kin)=788.072 temperature=982.840 | | Etotal =934.457 grad(E)=109.035 E(BOND)=341.516 E(ANGL)=394.535 | | E(IMPR)=125.330 E(VDW )=19.636 E(CDIH)=32.298 E(NOE )=21.141 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1725.728 E(kin)=761.716 temperature=949.971 | | Etotal =964.012 grad(E)=106.311 E(BOND)=319.662 E(ANGL)=437.095 | | E(IMPR)=139.399 E(VDW )=18.834 E(CDIH)=38.788 E(NOE )=10.234 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1699.963 E(kin)=803.417 temperature=1001.977 | | Etotal =896.546 grad(E)=103.379 E(BOND)=303.826 E(ANGL)=425.146 | | E(IMPR)=99.540 E(VDW )=17.724 E(CDIH)=34.195 E(NOE )=16.115 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3032.907 E(kin)=830.324 temperature=1035.535 | | Etotal =2202.583 grad(E)=127.088 E(BOND)=290.645 E(ANGL)=394.434 | | E(IMPR)=102.222 E(VDW )=11.368 E(CDIH)=1379.463 E(NOE )=24.451 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1552.270 E(kin)=768.215 temperature=958.075 | | Etotal =784.056 grad(E)=81.215 E(BOND)=218.541 E(ANGL)=332.088 | | E(IMPR)=105.415 E(VDW )=16.713 E(CDIH)=48.356 E(NOE )=62.943 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00850 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1558.202 E(kin)=768.215 temperature=958.075 | | Etotal =789.987 grad(E)=81.219 E(BOND)=218.541 E(ANGL)=332.088 | | E(IMPR)=105.415 E(VDW )=22.645 E(CDIH)=48.356 E(NOE )=62.943 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1557.728 E(kin)=736.551 temperature=918.585 | | Etotal =821.177 grad(E)=77.397 E(BOND)=216.978 E(ANGL)=393.008 | | E(IMPR)=84.688 E(VDW )=26.414 E(CDIH)=17.943 E(NOE )=82.147 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02065 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1567.249 E(kin)=736.551 temperature=918.585 | | Etotal =830.698 grad(E)=77.400 E(BOND)=216.978 E(ANGL)=393.008 | | E(IMPR)=84.688 E(VDW )=35.935 E(CDIH)=17.943 E(NOE )=82.147 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1404.150 E(kin)=688.778 temperature=859.006 | | Etotal =715.372 grad(E)=72.298 E(BOND)=214.165 E(ANGL)=278.121 | | E(IMPR)=67.266 E(VDW )=22.757 E(CDIH)=60.719 E(NOE )=72.343 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01060 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1411.793 E(kin)=688.778 temperature=859.006 | | Etotal =723.015 grad(E)=72.301 E(BOND)=214.165 E(ANGL)=278.121 | | E(IMPR)=67.266 E(VDW )=30.400 E(CDIH)=60.719 E(NOE )=72.343 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1332.311 E(kin)=676.277 temperature=843.415 | | Etotal =656.035 grad(E)=70.636 E(BOND)=182.779 E(ANGL)=281.218 | | E(IMPR)=72.141 E(VDW )=30.758 E(CDIH)=35.769 E(NOE )=53.369 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05427 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1342.953 E(kin)=676.277 temperature=843.415 | | Etotal =666.676 grad(E)=70.644 E(BOND)=182.779 E(ANGL)=281.218 | | E(IMPR)=72.141 E(VDW )=41.400 E(CDIH)=35.769 E(NOE )=53.369 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1305.134 E(kin)=586.468 temperature=731.410 | | Etotal =718.666 grad(E)=75.416 E(BOND)=177.603 E(ANGL)=327.443 | | E(IMPR)=92.437 E(VDW )=21.837 E(CDIH)=27.615 E(NOE )=71.731 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975214 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1311.950 E(kin)=586.468 temperature=731.410 | | Etotal =725.482 grad(E)=75.426 E(BOND)=177.603 E(ANGL)=327.443 | | E(IMPR)=92.437 E(VDW )=28.654 E(CDIH)=27.615 E(NOE )=71.731 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1187.144 E(kin)=580.843 temperature=724.395 | | Etotal =606.301 grad(E)=68.824 E(BOND)=179.444 E(ANGL)=251.010 | | E(IMPR)=70.520 E(VDW )=31.325 E(CDIH)=43.773 E(NOE )=30.228 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03485 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1197.082 E(kin)=580.843 temperature=724.395 | | Etotal =616.239 grad(E)=68.835 E(BOND)=179.444 E(ANGL)=251.010 | | E(IMPR)=70.520 E(VDW )=41.263 E(CDIH)=43.773 E(NOE )=30.228 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1124.043 E(kin)=506.086 temperature=631.163 | | Etotal =617.957 grad(E)=72.352 E(BOND)=181.442 E(ANGL)=246.664 | | E(IMPR)=68.017 E(VDW )=38.241 E(CDIH)=41.092 E(NOE )=42.501 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971019 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1136.139 E(kin)=506.086 temperature=631.163 | | Etotal =630.053 grad(E)=72.373 E(BOND)=181.442 E(ANGL)=246.664 | | E(IMPR)=68.017 E(VDW )=50.337 E(CDIH)=41.092 E(NOE )=42.501 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1078.682 E(kin)=505.594 temperature=630.549 | | Etotal =573.087 grad(E)=71.005 E(BOND)=150.930 E(ANGL)=254.393 | | E(IMPR)=70.280 E(VDW )=24.989 E(CDIH)=18.648 E(NOE )=53.847 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05092 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1084.984 E(kin)=505.594 temperature=630.549 | | Etotal =579.390 grad(E)=71.024 E(BOND)=150.930 E(ANGL)=254.393 | | E(IMPR)=70.280 E(VDW )=31.291 E(CDIH)=18.648 E(NOE )=53.847 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=961.978 E(kin)=433.128 temperature=540.173 | | Etotal =528.850 grad(E)=73.378 E(BOND)=159.580 E(ANGL)=217.693 | | E(IMPR)=55.648 E(VDW )=23.988 E(CDIH)=28.030 E(NOE )=43.910 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982133 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=967.652 E(kin)=433.128 temperature=540.173 | | Etotal =534.524 grad(E)=73.377 E(BOND)=159.580 E(ANGL)=217.693 | | E(IMPR)=55.648 E(VDW )=29.661 E(CDIH)=28.030 E(NOE )=43.910 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=905.459 E(kin)=393.467 temperature=490.711 | | Etotal =511.992 grad(E)=66.852 E(BOND)=133.365 E(ANGL)=232.475 | | E(IMPR)=45.697 E(VDW )=28.477 E(CDIH)=12.806 E(NOE )=59.172 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981422 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=912.072 E(kin)=393.467 temperature=490.711 | | Etotal =518.604 grad(E)=66.893 E(BOND)=133.365 E(ANGL)=232.475 | | E(IMPR)=45.697 E(VDW )=35.089 E(CDIH)=12.806 E(NOE )=59.172 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=845.382 E(kin)=367.417 temperature=458.222 | | Etotal =477.965 grad(E)=64.352 E(BOND)=125.649 E(ANGL)=174.470 | | E(IMPR)=57.825 E(VDW )=33.007 E(CDIH)=24.403 E(NOE )=62.612 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01827 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=852.251 E(kin)=367.417 temperature=458.222 | | Etotal =484.834 grad(E)=64.347 E(BOND)=125.649 E(ANGL)=174.470 | | E(IMPR)=57.825 E(VDW )=39.875 E(CDIH)=24.403 E(NOE )=62.612 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=752.152 E(kin)=332.077 temperature=414.149 | | Etotal =420.075 grad(E)=62.146 E(BOND)=107.648 E(ANGL)=159.917 | | E(IMPR)=47.559 E(VDW )=25.547 E(CDIH)=11.852 E(NOE )=67.552 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03537 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=756.040 E(kin)=332.077 temperature=414.149 | | Etotal =423.963 grad(E)=62.142 E(BOND)=107.648 E(ANGL)=159.917 | | E(IMPR)=47.559 E(VDW )=29.435 E(CDIH)=11.852 E(NOE )=67.552 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=671.369 E(kin)=292.473 temperature=364.756 | | Etotal =378.896 grad(E)=56.805 E(BOND)=94.904 E(ANGL)=157.512 | | E(IMPR)=39.385 E(VDW )=20.796 E(CDIH)=15.523 E(NOE )=50.776 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04216 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=674.243 E(kin)=292.473 temperature=364.756 | | Etotal =381.770 grad(E)=56.809 E(BOND)=94.904 E(ANGL)=157.512 | | E(IMPR)=39.385 E(VDW )=23.670 E(CDIH)=15.523 E(NOE )=50.776 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=603.899 E(kin)=237.986 temperature=296.803 | | Etotal =365.913 grad(E)=56.969 E(BOND)=89.765 E(ANGL)=138.057 | | E(IMPR)=36.029 E(VDW )=27.032 E(CDIH)=17.718 E(NOE )=57.312 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989342 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=607.228 E(kin)=237.986 temperature=296.803 | | Etotal =369.242 grad(E)=56.994 E(BOND)=89.765 E(ANGL)=138.057 | | E(IMPR)=36.029 E(VDW )=30.361 E(CDIH)=17.718 E(NOE )=57.312 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=521.429 E(kin)=197.956 temperature=246.880 | | Etotal =323.472 grad(E)=50.838 E(BOND)=75.495 E(ANGL)=130.184 | | E(IMPR)=30.517 E(VDW )=15.148 E(CDIH)=17.161 E(NOE )=54.968 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987521 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=521.793 E(kin)=197.956 temperature=246.880 | | Etotal =323.837 grad(E)=50.850 E(BOND)=75.495 E(ANGL)=130.184 | | E(IMPR)=30.517 E(VDW )=15.512 E(CDIH)=17.161 E(NOE )=54.968 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=438.196 E(kin)=157.221 temperature=196.078 | | Etotal =280.974 grad(E)=47.107 E(BOND)=65.101 E(ANGL)=100.978 | | E(IMPR)=21.913 E(VDW )=18.098 E(CDIH)=9.471 E(NOE )=65.414 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980388 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=438.144 E(kin)=157.221 temperature=196.078 | | Etotal =280.923 grad(E)=47.144 E(BOND)=65.101 E(ANGL)=100.978 | | E(IMPR)=21.913 E(VDW )=18.046 E(CDIH)=9.471 E(NOE )=65.414 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=352.500 E(kin)=122.111 temperature=152.290 | | Etotal =230.389 grad(E)=42.911 E(BOND)=47.870 E(ANGL)=73.862 | | E(IMPR)=22.454 E(VDW )=8.998 E(CDIH)=7.564 E(NOE )=69.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01527 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=351.197 E(kin)=122.111 temperature=152.290 | | Etotal =229.086 grad(E)=42.904 E(BOND)=47.870 E(ANGL)=73.862 | | E(IMPR)=22.454 E(VDW )=7.695 E(CDIH)=7.564 E(NOE )=69.641 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=265.250 E(kin)=76.337 temperature=95.203 | | Etotal =188.913 grad(E)=34.067 E(BOND)=36.838 E(ANGL)=60.682 | | E(IMPR)=12.855 E(VDW )=7.325 E(CDIH)=11.243 E(NOE )=59.970 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952028 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =137.408 grad(E)=3.609 E(BOND)=6.711 E(ANGL)=22.971 | | E(IMPR)=4.413 E(VDW )=30.909 E(CDIH)=11.701 E(NOE )=60.703 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =131.133 grad(E)=1.561 E(BOND)=5.182 E(ANGL)=22.609 | | E(IMPR)=3.680 E(VDW )=25.460 E(CDIH)=12.297 E(NOE )=61.904 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =128.720 grad(E)=1.296 E(BOND)=4.770 E(ANGL)=22.765 | | E(IMPR)=3.303 E(VDW )=22.986 E(CDIH)=11.883 E(NOE )=63.014 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =126.843 grad(E)=1.176 E(BOND)=4.296 E(ANGL)=21.828 | | E(IMPR)=3.345 E(VDW )=21.490 E(CDIH)=11.271 E(NOE )=64.613 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0001 ----------------------- | Etotal =125.504 grad(E)=1.243 E(BOND)=4.657 E(ANGL)=20.511 | | E(IMPR)=3.531 E(VDW )=20.775 E(CDIH)=11.631 E(NOE )=64.398 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =124.620 grad(E)=1.063 E(BOND)=4.683 E(ANGL)=20.497 | | E(IMPR)=3.484 E(VDW )=20.091 E(CDIH)=11.377 E(NOE )=64.488 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =123.884 grad(E)=0.961 E(BOND)=4.674 E(ANGL)=20.713 | | E(IMPR)=3.344 E(VDW )=19.679 E(CDIH)=11.084 E(NOE )=64.390 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =122.991 grad(E)=0.746 E(BOND)=4.400 E(ANGL)=20.624 | | E(IMPR)=3.304 E(VDW )=19.114 E(CDIH)=10.865 E(NOE )=64.683 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =122.410 grad(E)=0.767 E(BOND)=4.415 E(ANGL)=20.007 | | E(IMPR)=3.318 E(VDW )=18.976 E(CDIH)=10.593 E(NOE )=65.100 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =121.920 grad(E)=0.662 E(BOND)=4.510 E(ANGL)=19.829 | | E(IMPR)=3.212 E(VDW )=18.810 E(CDIH)=10.472 E(NOE )=65.088 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =121.472 grad(E)=0.731 E(BOND)=4.417 E(ANGL)=19.249 | | E(IMPR)=3.279 E(VDW )=19.221 E(CDIH)=10.724 E(NOE )=64.583 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =121.099 grad(E)=0.706 E(BOND)=4.329 E(ANGL)=19.045 | | E(IMPR)=3.267 E(VDW )=19.041 E(CDIH)=10.874 E(NOE )=64.544 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =120.659 grad(E)=0.720 E(BOND)=4.330 E(ANGL)=19.104 | | E(IMPR)=3.185 E(VDW )=19.276 E(CDIH)=10.691 E(NOE )=64.073 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =120.194 grad(E)=0.519 E(BOND)=4.165 E(ANGL)=19.114 | | E(IMPR)=3.255 E(VDW )=19.242 E(CDIH)=10.544 E(NOE )=63.874 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =119.860 grad(E)=0.706 E(BOND)=4.090 E(ANGL)=19.442 | | E(IMPR)=3.247 E(VDW )=18.892 E(CDIH)=10.798 E(NOE )=63.392 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =119.522 grad(E)=0.475 E(BOND)=4.085 E(ANGL)=19.539 | | E(IMPR)=3.246 E(VDW )=18.628 E(CDIH)=11.185 E(NOE )=62.838 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =119.321 grad(E)=0.501 E(BOND)=4.291 E(ANGL)=19.516 | | E(IMPR)=3.255 E(VDW )=18.640 E(CDIH)=11.302 E(NOE )=62.317 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =119.059 grad(E)=0.664 E(BOND)=4.305 E(ANGL)=19.552 | | E(IMPR)=3.274 E(VDW )=18.635 E(CDIH)=11.568 E(NOE )=61.725 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =118.855 grad(E)=0.394 E(BOND)=4.308 E(ANGL)=19.453 | | E(IMPR)=3.255 E(VDW )=18.561 E(CDIH)=11.808 E(NOE )=61.469 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =118.750 grad(E)=0.322 E(BOND)=4.337 E(ANGL)=19.531 | | E(IMPR)=3.247 E(VDW )=18.458 E(CDIH)=11.827 E(NOE )=61.351 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =118.665 grad(E)=0.404 E(BOND)=4.314 E(ANGL)=19.498 | | E(IMPR)=3.237 E(VDW )=18.501 E(CDIH)=11.890 E(NOE )=61.225 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =118.552 grad(E)=0.306 E(BOND)=4.223 E(ANGL)=19.329 | | E(IMPR)=3.284 E(VDW )=18.563 E(CDIH)=12.074 E(NOE )=61.080 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =118.404 grad(E)=0.507 E(BOND)=4.148 E(ANGL)=19.322 | | E(IMPR)=3.313 E(VDW )=18.594 E(CDIH)=12.180 E(NOE )=60.847 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =118.213 grad(E)=0.338 E(BOND)=4.195 E(ANGL)=19.214 | | E(IMPR)=3.285 E(VDW )=18.644 E(CDIH)=12.505 E(NOE )=60.371 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =118.067 grad(E)=0.409 E(BOND)=4.156 E(ANGL)=19.349 | | E(IMPR)=3.266 E(VDW )=18.693 E(CDIH)=12.735 E(NOE )=59.869 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =117.933 grad(E)=0.418 E(BOND)=4.134 E(ANGL)=19.461 | | E(IMPR)=3.334 E(VDW )=18.747 E(CDIH)=12.777 E(NOE )=59.479 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =117.803 grad(E)=0.409 E(BOND)=4.067 E(ANGL)=19.512 | | E(IMPR)=3.407 E(VDW )=18.866 E(CDIH)=12.872 E(NOE )=59.079 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =117.672 grad(E)=0.407 E(BOND)=3.994 E(ANGL)=19.496 | | E(IMPR)=3.536 E(VDW )=18.912 E(CDIH)=13.128 E(NOE )=58.606 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =117.482 grad(E)=0.487 E(BOND)=4.100 E(ANGL)=19.600 | | E(IMPR)=3.513 E(VDW )=18.831 E(CDIH)=13.213 E(NOE )=58.225 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =117.230 grad(E)=0.603 E(BOND)=4.214 E(ANGL)=19.764 | | E(IMPR)=3.371 E(VDW )=18.627 E(CDIH)=13.074 E(NOE )=58.180 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =116.872 grad(E)=0.585 E(BOND)=4.116 E(ANGL)=20.082 | | E(IMPR)=3.457 E(VDW )=18.079 E(CDIH)=12.636 E(NOE )=58.502 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =116.626 grad(E)=0.413 E(BOND)=4.211 E(ANGL)=19.815 | | E(IMPR)=3.400 E(VDW )=18.212 E(CDIH)=12.178 E(NOE )=58.809 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =116.491 grad(E)=0.423 E(BOND)=4.132 E(ANGL)=19.543 | | E(IMPR)=3.423 E(VDW )=18.349 E(CDIH)=12.215 E(NOE )=58.829 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =116.339 grad(E)=0.391 E(BOND)=4.057 E(ANGL)=19.296 | | E(IMPR)=3.455 E(VDW )=18.301 E(CDIH)=12.316 E(NOE )=58.913 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =116.117 grad(E)=0.511 E(BOND)=4.020 E(ANGL)=19.018 | | E(IMPR)=3.449 E(VDW )=18.233 E(CDIH)=12.185 E(NOE )=59.212 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =115.953 grad(E)=0.409 E(BOND)=4.066 E(ANGL)=19.205 | | E(IMPR)=3.407 E(VDW )=17.911 E(CDIH)=12.182 E(NOE )=59.182 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =115.808 grad(E)=0.382 E(BOND)=4.047 E(ANGL)=19.199 | | E(IMPR)=3.433 E(VDW )=17.850 E(CDIH)=12.307 E(NOE )=58.971 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =115.666 grad(E)=0.512 E(BOND)=4.073 E(ANGL)=19.306 | | E(IMPR)=3.453 E(VDW )=17.926 E(CDIH)=12.154 E(NOE )=58.753 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =115.401 grad(E)=0.586 E(BOND)=4.026 E(ANGL)=19.497 | | E(IMPR)=3.475 E(VDW )=17.435 E(CDIH)=11.999 E(NOE )=58.968 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =115.065 grad(E)=0.393 E(BOND)=3.957 E(ANGL)=19.527 | | E(IMPR)=3.663 E(VDW )=16.952 E(CDIH)=11.918 E(NOE )=59.048 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.051 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.051 E(NOE)= 40.047 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.836795E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.242 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.823 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.887 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.875 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.855 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.85497 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.381398E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.508 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.508415 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.410 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.410126 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_72.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_72.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 73.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 838865176. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.20633 -0.06582 0.00059 ang. mom. [amu A/ps] : -20631.03736 -18652.72271 27792.42362 kin. ener. [Kcal/mol] : 1.50785 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1571.631 E(kin)=792.103 temperature=987.867 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1975.017 E(kin)=800.403 temperature=998.218 | | Etotal =1174.614 grad(E)=61.262 E(BOND)=243.758 E(ANGL)=373.726 | | E(IMPR)=82.286 E(VDW )=11.599 E(CDIH)=154.065 E(NOE )=309.181 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1818.856 E(kin)=829.117 temperature=1034.029 | | Etotal =989.739 grad(E)=54.576 E(BOND)=206.021 E(ANGL)=328.835 | | E(IMPR)=98.278 E(VDW )=13.516 E(CDIH)=114.862 E(NOE )=228.227 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1811.151 E(kin)=812.708 temperature=1013.565 | | Etotal =998.442 grad(E)=56.126 E(BOND)=215.281 E(ANGL)=374.677 | | E(IMPR)=100.759 E(VDW )=16.933 E(CDIH)=112.195 E(NOE )=178.598 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1690.248 E(kin)=793.311 temperature=989.374 | | Etotal =896.937 grad(E)=55.498 E(BOND)=204.071 E(ANGL)=299.396 | | E(IMPR)=107.687 E(VDW )=20.089 E(CDIH)=100.792 E(NOE )=164.901 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1722.236 E(kin)=805.459 temperature=1004.523 | | Etotal =916.777 grad(E)=55.570 E(BOND)=214.210 E(ANGL)=337.910 | | E(IMPR)=87.489 E(VDW )=22.254 E(CDIH)=90.493 E(NOE )=164.421 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1719.924 E(kin)=818.038 temperature=1020.212 | | Etotal =901.886 grad(E)=54.637 E(BOND)=191.541 E(ANGL)=351.966 | | E(IMPR)=100.067 E(VDW )=26.247 E(CDIH)=82.284 E(NOE )=149.780 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1700.372 E(kin)=843.672 temperature=1052.181 | | Etotal =856.700 grad(E)=52.604 E(BOND)=160.442 E(ANGL)=345.893 | | E(IMPR)=92.724 E(VDW )=30.365 E(CDIH)=73.535 E(NOE )=153.741 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1747.255 E(kin)=753.969 temperature=940.308 | | Etotal =993.286 grad(E)=57.851 E(BOND)=220.862 E(ANGL)=377.561 | | E(IMPR)=95.361 E(VDW )=31.313 E(CDIH)=76.954 E(NOE )=191.236 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1780.500 E(kin)=796.736 temperature=993.645 | | Etotal =983.765 grad(E)=53.498 E(BOND)=176.976 E(ANGL)=398.552 | | E(IMPR)=120.939 E(VDW )=31.563 E(CDIH)=72.086 E(NOE )=183.648 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1802.145 E(kin)=810.427 temperature=1010.720 | | Etotal =991.717 grad(E)=56.452 E(BOND)=186.991 E(ANGL)=399.521 | | E(IMPR)=101.015 E(VDW )=27.720 E(CDIH)=93.807 E(NOE )=182.663 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1785.148 E(kin)=827.441 temperature=1031.938 | | Etotal =957.707 grad(E)=55.537 E(BOND)=193.151 E(ANGL)=387.040 | | E(IMPR)=103.761 E(VDW )=25.707 E(CDIH)=79.561 E(NOE )=168.488 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1718.968 E(kin)=790.269 temperature=985.580 | | Etotal =928.699 grad(E)=53.393 E(BOND)=189.905 E(ANGL)=343.489 | | E(IMPR)=121.545 E(VDW )=21.733 E(CDIH)=61.664 E(NOE )=190.365 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1721.912 E(kin)=803.740 temperature=1002.380 | | Etotal =918.172 grad(E)=55.424 E(BOND)=209.614 E(ANGL)=331.725 | | E(IMPR)=115.254 E(VDW )=20.003 E(CDIH)=61.597 E(NOE )=179.978 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1660.605 E(kin)=789.371 temperature=984.459 | | Etotal =871.234 grad(E)=55.749 E(BOND)=210.144 E(ANGL)=326.165 | | E(IMPR)=101.023 E(VDW )=17.459 E(CDIH)=63.070 E(NOE )=153.373 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1646.175 E(kin)=808.338 temperature=1008.114 | | Etotal =837.837 grad(E)=53.703 E(BOND)=189.658 E(ANGL)=326.783 | | E(IMPR)=86.104 E(VDW )=15.476 E(CDIH)=75.139 E(NOE )=144.677 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1633.911 E(kin)=781.702 temperature=974.896 | | Etotal =852.208 grad(E)=53.530 E(BOND)=198.931 E(ANGL)=325.888 | | E(IMPR)=86.649 E(VDW )=16.444 E(CDIH)=115.321 E(NOE )=108.975 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1697.189 E(kin)=815.908 temperature=1017.556 | | Etotal =881.281 grad(E)=54.948 E(BOND)=164.524 E(ANGL)=349.824 | | E(IMPR)=103.589 E(VDW )=18.760 E(CDIH)=127.397 E(NOE )=117.187 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1717.644 E(kin)=815.282 temperature=1016.774 | | Etotal =902.362 grad(E)=56.090 E(BOND)=189.002 E(ANGL)=401.355 | | E(IMPR)=106.915 E(VDW )=21.263 E(CDIH)=79.745 E(NOE )=104.082 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1704.801 E(kin)=789.860 temperature=985.070 | | Etotal =914.941 grad(E)=53.633 E(BOND)=186.444 E(ANGL)=398.764 | | E(IMPR)=103.227 E(VDW )=24.632 E(CDIH)=89.537 E(NOE )=112.338 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1662.202 E(kin)=817.034 temperature=1018.959 | | Etotal =845.169 grad(E)=54.849 E(BOND)=205.576 E(ANGL)=339.856 | | E(IMPR)=88.729 E(VDW )=22.325 E(CDIH)=91.531 E(NOE )=97.151 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1634.670 E(kin)=777.112 temperature=969.171 | | Etotal =857.558 grad(E)=53.836 E(BOND)=191.153 E(ANGL)=337.667 | | E(IMPR)=83.562 E(VDW )=25.596 E(CDIH)=99.137 E(NOE )=120.442 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1732.125 E(kin)=795.048 temperature=991.540 | | Etotal =937.077 grad(E)=55.719 E(BOND)=202.738 E(ANGL)=368.757 | | E(IMPR)=84.527 E(VDW )=28.550 E(CDIH)=127.489 E(NOE )=125.017 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1700.304 E(kin)=796.257 temperature=993.048 | | Etotal =904.047 grad(E)=55.145 E(BOND)=214.447 E(ANGL)=327.021 | | E(IMPR)=86.158 E(VDW )=28.219 E(CDIH)=123.922 E(NOE )=124.279 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1719.857 E(kin)=819.416 temperature=1021.930 | | Etotal =900.442 grad(E)=58.743 E(BOND)=211.032 E(ANGL)=333.913 | | E(IMPR)=105.388 E(VDW )=31.095 E(CDIH)=107.318 E(NOE )=111.696 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1703.603 E(kin)=772.723 temperature=963.698 | | Etotal =930.880 grad(E)=58.005 E(BOND)=231.577 E(ANGL)=343.782 | | E(IMPR)=104.990 E(VDW )=34.305 E(CDIH)=96.211 E(NOE )=120.016 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1687.626 E(kin)=832.714 temperature=1038.515 | | Etotal =854.912 grad(E)=57.690 E(BOND)=204.113 E(ANGL)=344.401 | | E(IMPR)=82.437 E(VDW )=35.282 E(CDIH)=80.297 E(NOE )=108.381 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1653.548 E(kin)=813.733 temperature=1014.843 | | Etotal =839.815 grad(E)=56.424 E(BOND)=204.150 E(ANGL)=355.747 | | E(IMPR)=67.347 E(VDW )=35.337 E(CDIH)=69.217 E(NOE )=108.018 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1652.241 E(kin)=805.311 temperature=1004.340 | | Etotal =846.929 grad(E)=56.977 E(BOND)=206.313 E(ANGL)=337.792 | | E(IMPR)=86.996 E(VDW )=34.436 E(CDIH)=79.951 E(NOE )=101.441 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1620.574 E(kin)=830.107 temperature=1035.263 | | Etotal =790.467 grad(E)=54.873 E(BOND)=191.797 E(ANGL)=310.945 | | E(IMPR)=67.372 E(VDW )=33.356 E(CDIH)=89.173 E(NOE )=97.824 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1640.699 E(kin)=751.734 temperature=937.521 | | Etotal =888.964 grad(E)=58.354 E(BOND)=209.800 E(ANGL)=384.187 | | E(IMPR)=109.784 E(VDW )=33.053 E(CDIH)=108.444 E(NOE )=43.696 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1661.143 E(kin)=813.476 temperature=1014.523 | | Etotal =847.667 grad(E)=55.996 E(BOND)=210.985 E(ANGL)=342.782 | | E(IMPR)=97.480 E(VDW )=35.933 E(CDIH)=112.638 E(NOE )=47.849 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1661.134 E(kin)=798.804 temperature=996.224 | | Etotal =862.330 grad(E)=56.894 E(BOND)=208.224 E(ANGL)=387.269 | | E(IMPR)=78.714 E(VDW )=40.852 E(CDIH)=102.808 E(NOE )=44.463 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1670.801 E(kin)=808.613 temperature=1008.458 | | Etotal =862.188 grad(E)=58.302 E(BOND)=217.250 E(ANGL)=393.152 | | E(IMPR)=84.555 E(VDW )=47.035 E(CDIH)=95.393 E(NOE )=24.803 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1618.273 E(kin)=776.968 temperature=968.992 | | Etotal =841.304 grad(E)=57.380 E(BOND)=221.960 E(ANGL)=326.661 | | E(IMPR)=82.111 E(VDW )=53.700 E(CDIH)=88.027 E(NOE )=68.845 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1615.615 E(kin)=783.530 temperature=977.176 | | Etotal =832.085 grad(E)=58.037 E(BOND)=190.605 E(ANGL)=387.600 | | E(IMPR)=84.114 E(VDW )=54.503 E(CDIH)=75.980 E(NOE )=39.283 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1666.320 E(kin)=803.164 temperature=1001.662 | | Etotal =863.156 grad(E)=60.136 E(BOND)=233.888 E(ANGL)=325.748 | | E(IMPR)=97.347 E(VDW )=51.057 E(CDIH)=79.201 E(NOE )=75.915 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1657.246 E(kin)=842.325 temperature=1050.501 | | Etotal =814.921 grad(E)=58.173 E(BOND)=235.384 E(ANGL)=337.534 | | E(IMPR)=85.634 E(VDW )=52.289 E(CDIH)=70.817 E(NOE )=33.264 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1671.264 E(kin)=804.109 temperature=1002.841 | | Etotal =867.154 grad(E)=59.445 E(BOND)=212.611 E(ANGL)=411.315 | | E(IMPR)=70.954 E(VDW )=53.078 E(CDIH)=72.641 E(NOE )=46.554 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1664.786 E(kin)=843.089 temperature=1051.454 | | Etotal =821.697 grad(E)=56.592 E(BOND)=213.436 E(ANGL)=358.451 | | E(IMPR)=75.901 E(VDW )=61.513 E(CDIH)=76.168 E(NOE )=36.228 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1626.612 E(kin)=800.675 temperature=998.557 | | Etotal =825.937 grad(E)=58.493 E(BOND)=215.840 E(ANGL)=350.497 | | E(IMPR)=74.065 E(VDW )=69.495 E(CDIH)=90.738 E(NOE )=25.303 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1642.915 E(kin)=810.402 temperature=1010.688 | | Etotal =832.514 grad(E)=58.535 E(BOND)=227.167 E(ANGL)=343.483 | | E(IMPR)=90.818 E(VDW )=77.410 E(CDIH)=67.954 E(NOE )=25.683 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1639.537 E(kin)=806.403 temperature=1005.701 | | Etotal =833.134 grad(E)=59.872 E(BOND)=220.137 E(ANGL)=372.942 | | E(IMPR)=77.251 E(VDW )=75.030 E(CDIH)=75.543 E(NOE )=12.231 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1676.547 E(kin)=793.671 temperature=989.822 | | Etotal =882.877 grad(E)=58.400 E(BOND)=231.412 E(ANGL)=366.691 | | E(IMPR)=93.547 E(VDW )=75.629 E(CDIH)=95.307 E(NOE )=20.292 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1637.297 E(kin)=812.294 temperature=1013.048 | | Etotal =825.003 grad(E)=57.896 E(BOND)=197.924 E(ANGL)=363.665 | | E(IMPR)=84.493 E(VDW )=73.312 E(CDIH)=80.035 E(NOE )=25.574 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1617.048 E(kin)=771.921 temperature=962.697 | | Etotal =845.127 grad(E)=62.380 E(BOND)=239.108 E(ANGL)=354.579 | | E(IMPR)=73.769 E(VDW )=66.622 E(CDIH)=72.869 E(NOE )=38.180 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1598.588 E(kin)=808.636 temperature=1008.487 | | Etotal =789.952 grad(E)=57.452 E(BOND)=246.408 E(ANGL)=313.497 | | E(IMPR)=67.312 E(VDW )=62.528 E(CDIH)=78.200 E(NOE )=22.006 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1608.082 E(kin)=781.846 temperature=975.075 | | Etotal =826.237 grad(E)=57.481 E(BOND)=217.659 E(ANGL)=365.592 | | E(IMPR)=76.541 E(VDW )=57.790 E(CDIH)=81.675 E(NOE )=26.980 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1621.924 E(kin)=793.054 temperature=989.053 | | Etotal =828.870 grad(E)=61.693 E(BOND)=238.319 E(ANGL)=361.292 | | E(IMPR)=84.717 E(VDW )=53.271 E(CDIH)=66.800 E(NOE )=24.471 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1575.684 E(kin)=776.772 temperature=968.748 | | Etotal =798.911 grad(E)=59.032 E(BOND)=200.709 E(ANGL)=382.723 | | E(IMPR)=86.599 E(VDW )=45.763 E(CDIH)=58.612 E(NOE )=24.505 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1617.452 E(kin)=810.181 temperature=1010.413 | | Etotal =807.272 grad(E)=57.579 E(BOND)=229.029 E(ANGL)=345.068 | | E(IMPR)=84.135 E(VDW )=41.769 E(CDIH)=74.428 E(NOE )=32.843 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1648.771 E(kin)=798.954 temperature=996.412 | | Etotal =849.817 grad(E)=61.372 E(BOND)=250.649 E(ANGL)=349.087 | | E(IMPR)=94.206 E(VDW )=38.825 E(CDIH)=72.132 E(NOE )=44.918 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1658.638 E(kin)=817.670 temperature=1019.753 | | Etotal =840.968 grad(E)=59.885 E(BOND)=223.439 E(ANGL)=378.684 | | E(IMPR)=74.680 E(VDW )=35.024 E(CDIH)=78.592 E(NOE )=50.549 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1641.199 E(kin)=778.734 temperature=971.194 | | Etotal =862.465 grad(E)=60.268 E(BOND)=263.126 E(ANGL)=372.670 | | E(IMPR)=77.293 E(VDW )=32.635 E(CDIH)=77.447 E(NOE )=39.293 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1621.579 E(kin)=785.664 temperature=979.837 | | Etotal =835.915 grad(E)=61.718 E(BOND)=233.449 E(ANGL)=369.543 | | E(IMPR)=84.034 E(VDW )=35.743 E(CDIH)=66.148 E(NOE )=46.998 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1638.347 E(kin)=825.085 temperature=1029.000 | | Etotal =813.262 grad(E)=61.503 E(BOND)=228.000 E(ANGL)=379.760 | | E(IMPR)=67.568 E(VDW )=39.766 E(CDIH)=63.659 E(NOE )=34.508 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1658.219 E(kin)=800.222 temperature=997.993 | | Etotal =857.996 grad(E)=62.684 E(BOND)=233.495 E(ANGL)=399.326 | | E(IMPR)=86.917 E(VDW )=44.635 E(CDIH)=74.816 E(NOE )=18.807 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1637.987 E(kin)=782.557 temperature=975.962 | | Etotal =855.429 grad(E)=63.727 E(BOND)=254.390 E(ANGL)=363.766 | | E(IMPR)=87.890 E(VDW )=47.863 E(CDIH)=69.142 E(NOE )=32.379 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1627.938 E(kin)=762.443 temperature=950.877 | | Etotal =865.495 grad(E)=63.174 E(BOND)=252.903 E(ANGL)=406.571 | | E(IMPR)=76.404 E(VDW )=51.643 E(CDIH)=57.235 E(NOE )=20.739 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1670.176 E(kin)=786.818 temperature=981.275 | | Etotal =883.358 grad(E)=61.127 E(BOND)=264.011 E(ANGL)=382.015 | | E(IMPR)=88.534 E(VDW )=53.877 E(CDIH)=69.631 E(NOE )=25.291 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1671.898 E(kin)=823.282 temperature=1026.751 | | Etotal =848.616 grad(E)=62.522 E(BOND)=260.311 E(ANGL)=335.449 | | E(IMPR)=92.669 E(VDW )=56.247 E(CDIH)=74.670 E(NOE )=29.269 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1720.542 E(kin)=776.691 temperature=968.647 | | Etotal =943.850 grad(E)=60.497 E(BOND)=245.790 E(ANGL)=461.309 | | E(IMPR)=83.319 E(VDW )=59.500 E(CDIH)=73.565 E(NOE )=20.366 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1734.258 E(kin)=778.319 temperature=970.676 | | Etotal =955.939 grad(E)=65.020 E(BOND)=256.134 E(ANGL)=459.203 | | E(IMPR)=88.055 E(VDW )=61.597 E(CDIH)=62.561 E(NOE )=28.390 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1665.631 E(kin)=816.657 temperature=1018.490 | | Etotal =848.974 grad(E)=59.191 E(BOND)=212.405 E(ANGL)=389.820 | | E(IMPR)=88.494 E(VDW )=60.656 E(CDIH)=57.892 E(NOE )=39.705 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1627.648 E(kin)=756.068 temperature=942.926 | | Etotal =871.580 grad(E)=63.519 E(BOND)=249.387 E(ANGL)=389.072 | | E(IMPR)=82.476 E(VDW )=59.115 E(CDIH)=51.775 E(NOE )=39.755 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1667.651 E(kin)=775.196 temperature=966.782 | | Etotal =892.455 grad(E)=63.301 E(BOND)=250.782 E(ANGL)=411.742 | | E(IMPR)=85.824 E(VDW )=59.077 E(CDIH)=54.555 E(NOE )=30.475 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1684.552 E(kin)=814.461 temperature=1015.751 | | Etotal =870.091 grad(E)=60.335 E(BOND)=272.001 E(ANGL)=336.859 | | E(IMPR)=118.860 E(VDW )=56.726 E(CDIH)=48.985 E(NOE )=36.660 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1710.074 E(kin)=806.081 temperature=1005.299 | | Etotal =903.993 grad(E)=61.508 E(BOND)=233.869 E(ANGL)=393.892 | | E(IMPR)=83.935 E(VDW )=55.406 E(CDIH)=62.581 E(NOE )=74.310 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1678.296 E(kin)=813.504 temperature=1014.557 | | Etotal =864.792 grad(E)=62.132 E(BOND)=238.031 E(ANGL)=404.586 | | E(IMPR)=83.000 E(VDW )=52.817 E(CDIH)=62.123 E(NOE )=24.234 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1638.856 E(kin)=809.744 temperature=1009.868 | | Etotal =829.112 grad(E)=61.992 E(BOND)=231.348 E(ANGL)=386.901 | | E(IMPR)=78.584 E(VDW )=45.136 E(CDIH)=51.152 E(NOE )=35.991 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1658.280 E(kin)=832.819 temperature=1038.645 | | Etotal =825.461 grad(E)=60.964 E(BOND)=221.003 E(ANGL)=379.739 | | E(IMPR)=71.008 E(VDW )=39.458 E(CDIH)=50.459 E(NOE )=63.794 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1609.435 E(kin)=815.151 temperature=1016.611 | | Etotal =794.284 grad(E)=59.499 E(BOND)=191.681 E(ANGL)=384.948 | | E(IMPR)=97.682 E(VDW )=37.380 E(CDIH)=51.803 E(NOE )=30.791 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1603.976 E(kin)=781.039 temperature=974.069 | | Etotal =822.936 grad(E)=59.738 E(BOND)=222.746 E(ANGL)=373.307 | | E(IMPR)=79.442 E(VDW )=32.496 E(CDIH)=58.115 E(NOE )=56.830 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1615.594 E(kin)=772.876 temperature=963.889 | | Etotal =842.717 grad(E)=59.814 E(BOND)=223.901 E(ANGL)=424.319 | | E(IMPR)=82.018 E(VDW )=29.680 E(CDIH)=55.511 E(NOE )=27.289 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1645.219 E(kin)=773.595 temperature=964.785 | | Etotal =871.624 grad(E)=61.825 E(BOND)=260.544 E(ANGL)=408.418 | | E(IMPR)=81.856 E(VDW )=30.825 E(CDIH)=64.071 E(NOE )=25.910 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1670.584 E(kin)=780.428 temperature=973.307 | | Etotal =890.156 grad(E)=62.722 E(BOND)=241.359 E(ANGL)=407.364 | | E(IMPR)=96.645 E(VDW )=28.115 E(CDIH)=81.184 E(NOE )=35.488 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1680.331 E(kin)=794.312 temperature=990.622 | | Etotal =886.019 grad(E)=64.922 E(BOND)=264.334 E(ANGL)=406.187 | | E(IMPR)=73.103 E(VDW )=24.634 E(CDIH)=85.896 E(NOE )=31.864 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1630.012 E(kin)=807.505 temperature=1007.076 | | Etotal =822.507 grad(E)=62.468 E(BOND)=251.372 E(ANGL)=380.892 | | E(IMPR)=67.211 E(VDW )=23.034 E(CDIH)=80.323 E(NOE )=19.674 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1640.763 E(kin)=786.793 temperature=981.244 | | Etotal =853.970 grad(E)=64.966 E(BOND)=251.533 E(ANGL)=400.377 | | E(IMPR)=89.154 E(VDW )=22.994 E(CDIH)=61.370 E(NOE )=28.542 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1634.662 E(kin)=776.329 temperature=968.194 | | Etotal =858.333 grad(E)=64.183 E(BOND)=270.170 E(ANGL)=386.284 | | E(IMPR)=72.880 E(VDW )=21.679 E(CDIH)=60.423 E(NOE )=46.897 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1639.102 E(kin)=785.931 temperature=980.169 | | Etotal =853.172 grad(E)=66.115 E(BOND)=276.562 E(ANGL)=359.535 | | E(IMPR)=80.935 E(VDW )=21.026 E(CDIH)=49.595 E(NOE )=65.518 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1633.437 E(kin)=800.555 temperature=998.408 | | Etotal =832.882 grad(E)=63.921 E(BOND)=233.508 E(ANGL)=381.356 | | E(IMPR)=98.346 E(VDW )=21.007 E(CDIH)=41.820 E(NOE )=56.845 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1585.885 E(kin)=816.235 temperature=1017.963 | | Etotal =769.651 grad(E)=59.636 E(BOND)=233.749 E(ANGL)=371.390 | | E(IMPR)=68.328 E(VDW )=20.815 E(CDIH)=36.730 E(NOE )=38.638 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1583.127 E(kin)=821.103 temperature=1024.035 | | Etotal =762.024 grad(E)=60.880 E(BOND)=221.673 E(ANGL)=366.156 | | E(IMPR)=79.169 E(VDW )=21.351 E(CDIH)=42.877 E(NOE )=30.796 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1585.576 E(kin)=804.125 temperature=1002.860 | | Etotal =781.451 grad(E)=61.857 E(BOND)=229.299 E(ANGL)=334.301 | | E(IMPR)=101.584 E(VDW )=20.026 E(CDIH)=48.095 E(NOE )=48.147 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1598.626 E(kin)=787.564 temperature=982.206 | | Etotal =811.063 grad(E)=65.186 E(BOND)=264.602 E(ANGL)=372.003 | | E(IMPR)=87.108 E(VDW )=19.946 E(CDIH)=42.916 E(NOE )=24.488 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1601.973 E(kin)=799.988 temperature=997.701 | | Etotal =801.985 grad(E)=65.249 E(BOND)=234.558 E(ANGL)=384.214 | | E(IMPR)=76.683 E(VDW )=19.232 E(CDIH)=51.632 E(NOE )=35.665 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1608.332 E(kin)=805.766 temperature=1004.907 | | Etotal =802.565 grad(E)=66.687 E(BOND)=256.246 E(ANGL)=347.141 | | E(IMPR)=96.525 E(VDW )=20.384 E(CDIH)=57.727 E(NOE )=24.542 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1584.842 E(kin)=791.078 temperature=986.588 | | Etotal =793.765 grad(E)=65.325 E(BOND)=244.628 E(ANGL)=385.150 | | E(IMPR)=73.242 E(VDW )=20.953 E(CDIH)=54.949 E(NOE )=14.842 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1537.544 E(kin)=799.459 temperature=997.041 | | Etotal =738.085 grad(E)=61.848 E(BOND)=216.227 E(ANGL)=345.360 | | E(IMPR)=86.161 E(VDW )=23.593 E(CDIH)=38.318 E(NOE )=28.426 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1556.116 E(kin)=809.018 temperature=1008.963 | | Etotal =747.098 grad(E)=61.858 E(BOND)=234.657 E(ANGL)=363.795 | | E(IMPR)=66.502 E(VDW )=24.062 E(CDIH)=37.452 E(NOE )=20.631 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1569.099 E(kin)=768.024 temperature=957.836 | | Etotal =801.076 grad(E)=65.032 E(BOND)=236.484 E(ANGL)=402.417 | | E(IMPR)=69.501 E(VDW )=24.657 E(CDIH)=46.070 E(NOE )=21.947 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1542.509 E(kin)=770.023 temperature=960.330 | | Etotal =772.486 grad(E)=64.617 E(BOND)=231.309 E(ANGL)=374.107 | | E(IMPR)=86.985 E(VDW )=22.622 E(CDIH)=44.182 E(NOE )=13.282 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1550.474 E(kin)=808.237 temperature=1007.988 | | Etotal =742.238 grad(E)=63.826 E(BOND)=217.726 E(ANGL)=357.802 | | E(IMPR)=82.998 E(VDW )=20.534 E(CDIH)=54.637 E(NOE )=8.541 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1564.520 E(kin)=796.213 temperature=992.993 | | Etotal =768.307 grad(E)=65.755 E(BOND)=255.285 E(ANGL)=357.367 | | E(IMPR)=66.451 E(VDW )=20.578 E(CDIH)=56.178 E(NOE )=12.447 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1541.646 E(kin)=808.009 temperature=1007.704 | | Etotal =733.637 grad(E)=62.375 E(BOND)=228.805 E(ANGL)=362.607 | | E(IMPR)=66.179 E(VDW )=16.629 E(CDIH)=42.426 E(NOE )=16.991 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1564.956 E(kin)=829.894 temperature=1034.998 | | Etotal =735.062 grad(E)=62.958 E(BOND)=241.236 E(ANGL)=334.503 | | E(IMPR)=81.301 E(VDW )=16.416 E(CDIH)=42.185 E(NOE )=19.421 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1562.078 E(kin)=814.715 temperature=1016.068 | | Etotal =747.363 grad(E)=64.069 E(BOND)=247.840 E(ANGL)=323.187 | | E(IMPR)=98.625 E(VDW )=16.143 E(CDIH)=46.309 E(NOE )=15.259 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1590.570 E(kin)=796.384 temperature=993.207 | | Etotal =794.186 grad(E)=66.631 E(BOND)=277.094 E(ANGL)=353.138 | | E(IMPR)=89.883 E(VDW )=15.040 E(CDIH)=42.357 E(NOE )=16.674 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1599.637 E(kin)=829.204 temperature=1034.138 | | Etotal =770.433 grad(E)=63.501 E(BOND)=243.114 E(ANGL)=357.361 | | E(IMPR)=85.193 E(VDW )=15.660 E(CDIH)=45.514 E(NOE )=23.591 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1578.332 E(kin)=806.886 temperature=1006.303 | | Etotal =771.446 grad(E)=63.339 E(BOND)=243.516 E(ANGL)=374.651 | | E(IMPR)=79.465 E(VDW )=16.119 E(CDIH)=49.126 E(NOE )=8.569 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1577.763 E(kin)=821.653 temperature=1024.720 | | Etotal =756.110 grad(E)=63.656 E(BOND)=243.124 E(ANGL)=336.928 | | E(IMPR)=88.365 E(VDW )=17.147 E(CDIH)=49.672 E(NOE )=20.874 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1551.686 E(kin)=783.054 temperature=976.581 | | Etotal =768.633 grad(E)=65.890 E(BOND)=287.331 E(ANGL)=308.344 | | E(IMPR)=67.287 E(VDW )=16.000 E(CDIH)=58.971 E(NOE )=30.700 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1594.412 E(kin)=801.284 temperature=999.317 | | Etotal =793.128 grad(E)=62.105 E(BOND)=246.939 E(ANGL)=385.420 | | E(IMPR)=61.038 E(VDW )=14.843 E(CDIH)=57.797 E(NOE )=27.092 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1582.625 E(kin)=785.347 temperature=979.442 | | Etotal =797.277 grad(E)=66.859 E(BOND)=275.167 E(ANGL)=363.809 | | E(IMPR)=67.041 E(VDW )=15.356 E(CDIH)=61.083 E(NOE )=14.822 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1588.390 E(kin)=822.447 temperature=1025.711 | | Etotal =765.943 grad(E)=59.963 E(BOND)=229.450 E(ANGL)=374.309 | | E(IMPR)=78.195 E(VDW )=17.345 E(CDIH)=54.453 E(NOE )=12.190 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1588.295 E(kin)=806.355 temperature=1005.641 | | Etotal =781.941 grad(E)=61.444 E(BOND)=252.993 E(ANGL)=349.252 | | E(IMPR)=84.359 E(VDW )=18.359 E(CDIH)=57.365 E(NOE )=19.612 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1609.399 E(kin)=813.380 temperature=1014.402 | | Etotal =796.019 grad(E)=63.560 E(BOND)=226.564 E(ANGL)=382.185 | | E(IMPR)=89.288 E(VDW )=19.247 E(CDIH)=64.021 E(NOE )=14.713 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1597.906 E(kin)=802.114 temperature=1000.352 | | Etotal =795.792 grad(E)=62.654 E(BOND)=232.799 E(ANGL)=381.481 | | E(IMPR)=83.480 E(VDW )=18.589 E(CDIH)=66.861 E(NOE )=12.583 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1599.302 E(kin)=750.416 temperature=935.878 | | Etotal =848.885 grad(E)=65.657 E(BOND)=295.351 E(ANGL)=375.198 | | E(IMPR)=78.953 E(VDW )=18.133 E(CDIH)=53.666 E(NOE )=27.583 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1617.917 E(kin)=825.767 temperature=1029.851 | | Etotal =792.150 grad(E)=63.757 E(BOND)=267.693 E(ANGL)=345.153 | | E(IMPR)=86.254 E(VDW )=17.771 E(CDIH)=54.929 E(NOE )=20.350 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1581.801 E(kin)=864.958 temperature=1078.728 | | Etotal =716.843 grad(E)=61.785 E(BOND)=226.857 E(ANGL)=320.896 | | E(IMPR)=81.810 E(VDW )=17.843 E(CDIH)=45.907 E(NOE )=23.531 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1589.698 E(kin)=796.462 temperature=993.304 | | Etotal =793.236 grad(E)=61.218 E(BOND)=248.718 E(ANGL)=396.820 | | E(IMPR)=63.876 E(VDW )=17.205 E(CDIH)=39.273 E(NOE )=27.344 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1537.205 E(kin)=798.592 temperature=995.959 | | Etotal =738.613 grad(E)=59.458 E(BOND)=226.433 E(ANGL)=344.886 | | E(IMPR)=85.971 E(VDW )=19.894 E(CDIH)=42.166 E(NOE )=19.263 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1560.434 E(kin)=811.653 temperature=1012.249 | | Etotal =748.781 grad(E)=65.134 E(BOND)=245.949 E(ANGL)=343.336 | | E(IMPR)=79.487 E(VDW )=19.215 E(CDIH)=43.348 E(NOE )=17.446 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1571.649 E(kin)=779.423 temperature=972.053 | | Etotal =792.226 grad(E)=65.163 E(BOND)=253.767 E(ANGL)=381.897 | | E(IMPR)=86.722 E(VDW )=19.301 E(CDIH)=32.876 E(NOE )=17.663 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1569.141 E(kin)=775.359 temperature=966.984 | | Etotal =793.782 grad(E)=64.349 E(BOND)=259.315 E(ANGL)=378.344 | | E(IMPR)=81.090 E(VDW )=17.685 E(CDIH)=35.872 E(NOE )=21.476 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1541.397 E(kin)=782.668 temperature=976.100 | | Etotal =758.729 grad(E)=63.105 E(BOND)=281.211 E(ANGL)=325.104 | | E(IMPR)=86.374 E(VDW )=16.233 E(CDIH)=37.972 E(NOE )=11.835 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1567.624 E(kin)=804.628 temperature=1003.487 | | Etotal =762.996 grad(E)=63.923 E(BOND)=259.969 E(ANGL)=345.080 | | E(IMPR)=82.461 E(VDW )=15.508 E(CDIH)=39.712 E(NOE )=20.266 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1611.894 E(kin)=819.651 temperature=1022.223 | | Etotal =792.243 grad(E)=63.120 E(BOND)=270.553 E(ANGL)=351.092 | | E(IMPR)=89.790 E(VDW )=14.531 E(CDIH)=44.957 E(NOE )=21.320 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1615.146 E(kin)=758.348 temperature=945.770 | | Etotal =856.798 grad(E)=67.142 E(BOND)=267.280 E(ANGL)=421.888 | | E(IMPR)=84.443 E(VDW )=13.745 E(CDIH)=40.563 E(NOE )=28.879 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1606.649 E(kin)=791.014 temperature=986.509 | | Etotal =815.635 grad(E)=66.444 E(BOND)=255.348 E(ANGL)=387.552 | | E(IMPR)=86.346 E(VDW )=15.144 E(CDIH)=40.095 E(NOE )=31.150 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1590.615 E(kin)=818.885 temperature=1021.268 | | Etotal =771.730 grad(E)=63.402 E(BOND)=261.249 E(ANGL)=345.582 | | E(IMPR)=91.151 E(VDW )=14.825 E(CDIH)=38.031 E(NOE )=20.893 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1584.093 E(kin)=817.379 temperature=1019.390 | | Etotal =766.714 grad(E)=64.684 E(BOND)=253.303 E(ANGL)=376.122 | | E(IMPR)=70.110 E(VDW )=17.299 E(CDIH)=34.367 E(NOE )=15.513 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1572.991 E(kin)=778.817 temperature=971.298 | | Etotal =794.173 grad(E)=65.192 E(BOND)=225.648 E(ANGL)=384.381 | | E(IMPR)=116.760 E(VDW )=18.906 E(CDIH)=26.892 E(NOE )=21.586 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1578.719 E(kin)=824.648 temperature=1028.456 | | Etotal =754.071 grad(E)=64.749 E(BOND)=244.593 E(ANGL)=374.092 | | E(IMPR)=79.507 E(VDW )=18.561 E(CDIH)=29.618 E(NOE )=7.700 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1580.559 E(kin)=778.234 temperature=970.570 | | Etotal =802.326 grad(E)=65.833 E(BOND)=251.316 E(ANGL)=379.992 | | E(IMPR)=105.942 E(VDW )=16.745 E(CDIH)=29.593 E(NOE )=18.738 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1543.995 E(kin)=827.161 temperature=1031.590 | | Etotal =716.834 grad(E)=61.728 E(BOND)=251.199 E(ANGL)=331.334 | | E(IMPR)=80.029 E(VDW )=14.413 E(CDIH)=24.931 E(NOE )=14.928 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1536.107 E(kin)=794.279 temperature=990.581 | | Etotal =741.828 grad(E)=63.575 E(BOND)=263.706 E(ANGL)=359.463 | | E(IMPR)=64.367 E(VDW )=14.256 E(CDIH)=24.891 E(NOE )=15.146 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1545.433 E(kin)=812.227 temperature=1012.965 | | Etotal =733.205 grad(E)=65.259 E(BOND)=229.641 E(ANGL)=371.379 | | E(IMPR)=68.299 E(VDW )=14.562 E(CDIH)=31.381 E(NOE )=17.943 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1558.935 E(kin)=796.298 temperature=993.099 | | Etotal =762.636 grad(E)=62.056 E(BOND)=244.978 E(ANGL)=367.855 | | E(IMPR)=73.543 E(VDW )=14.373 E(CDIH)=38.419 E(NOE )=23.468 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1568.190 E(kin)=829.048 temperature=1033.942 | | Etotal =739.142 grad(E)=63.797 E(BOND)=242.536 E(ANGL)=342.311 | | E(IMPR)=73.128 E(VDW )=14.352 E(CDIH)=33.013 E(NOE )=33.801 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1567.518 E(kin)=867.623 temperature=1082.052 | | Etotal =699.895 grad(E)=61.315 E(BOND)=254.314 E(ANGL)=325.319 | | E(IMPR)=58.038 E(VDW )=14.766 E(CDIH)=31.283 E(NOE )=16.175 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1567.095 E(kin)=832.545 temperature=1038.304 | | Etotal =734.550 grad(E)=63.571 E(BOND)=242.393 E(ANGL)=354.625 | | E(IMPR)=74.986 E(VDW )=15.993 E(CDIH)=31.380 E(NOE )=15.173 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1583.236 E(kin)=819.590 temperature=1022.148 | | Etotal =763.646 grad(E)=64.837 E(BOND)=250.572 E(ANGL)=371.116 | | E(IMPR)=72.225 E(VDW )=17.801 E(CDIH)=26.482 E(NOE )=25.450 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1562.798 E(kin)=787.075 temperature=981.596 | | Etotal =775.723 grad(E)=63.086 E(BOND)=259.470 E(ANGL)=380.944 | | E(IMPR)=73.474 E(VDW )=16.943 E(CDIH)=32.926 E(NOE )=11.966 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1570.378 E(kin)=800.514 temperature=998.357 | | Etotal =769.864 grad(E)=61.859 E(BOND)=260.685 E(ANGL)=377.192 | | E(IMPR)=54.722 E(VDW )=18.379 E(CDIH)=37.209 E(NOE )=21.677 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1551.908 E(kin)=808.412 temperature=1008.206 | | Etotal =743.496 grad(E)=64.447 E(BOND)=264.443 E(ANGL)=361.497 | | E(IMPR)=59.073 E(VDW )=19.822 E(CDIH)=29.060 E(NOE )=9.602 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1545.440 E(kin)=774.876 temperature=966.383 | | Etotal =770.564 grad(E)=66.289 E(BOND)=288.898 E(ANGL)=338.300 | | E(IMPR)=65.445 E(VDW )=21.747 E(CDIH)=40.084 E(NOE )=16.089 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1578.285 E(kin)=811.849 temperature=1012.493 | | Etotal =766.437 grad(E)=63.500 E(BOND)=245.158 E(ANGL)=358.966 | | E(IMPR)=72.224 E(VDW )=24.855 E(CDIH)=45.075 E(NOE )=20.159 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1614.604 E(kin)=791.417 temperature=987.011 | | Etotal =823.187 grad(E)=64.972 E(BOND)=248.426 E(ANGL)=403.091 | | E(IMPR)=92.636 E(VDW )=27.110 E(CDIH)=36.691 E(NOE )=15.233 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1617.143 E(kin)=841.630 temperature=1049.634 | | Etotal =775.513 grad(E)=60.674 E(BOND)=237.140 E(ANGL)=357.469 | | E(IMPR)=86.994 E(VDW )=27.992 E(CDIH)=29.987 E(NOE )=35.931 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1620.439 E(kin)=779.092 temperature=971.641 | | Etotal =841.347 grad(E)=63.935 E(BOND)=277.978 E(ANGL)=366.389 | | E(IMPR)=98.841 E(VDW )=29.012 E(CDIH)=36.219 E(NOE )=32.909 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1607.204 E(kin)=790.334 temperature=985.661 | | Etotal =816.870 grad(E)=62.294 E(BOND)=262.343 E(ANGL)=366.434 | | E(IMPR)=81.868 E(VDW )=30.942 E(CDIH)=36.831 E(NOE )=38.452 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1622.708 E(kin)=785.561 temperature=979.708 | | Etotal =837.147 grad(E)=62.699 E(BOND)=287.581 E(ANGL)=372.611 | | E(IMPR)=78.285 E(VDW )=32.638 E(CDIH)=36.134 E(NOE )=29.898 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1607.665 E(kin)=778.049 temperature=970.340 | | Etotal =829.616 grad(E)=65.784 E(BOND)=249.647 E(ANGL)=383.517 | | E(IMPR)=88.674 E(VDW )=34.731 E(CDIH)=36.775 E(NOE )=36.272 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1607.700 E(kin)=836.375 temperature=1043.080 | | Etotal =771.325 grad(E)=59.845 E(BOND)=246.866 E(ANGL)=342.509 | | E(IMPR)=82.068 E(VDW )=36.813 E(CDIH)=32.015 E(NOE )=31.054 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1620.263 E(kin)=770.865 temperature=961.381 | | Etotal =849.398 grad(E)=64.677 E(BOND)=272.353 E(ANGL)=382.746 | | E(IMPR)=80.627 E(VDW )=37.527 E(CDIH)=36.515 E(NOE )=39.630 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1605.779 E(kin)=811.162 temperature=1011.636 | | Etotal =794.617 grad(E)=61.077 E(BOND)=241.674 E(ANGL)=365.291 | | E(IMPR)=99.751 E(VDW )=34.488 E(CDIH)=31.511 E(NOE )=21.902 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1616.778 E(kin)=792.464 temperature=988.317 | | Etotal =824.314 grad(E)=61.054 E(BOND)=228.773 E(ANGL)=409.187 | | E(IMPR)=86.540 E(VDW )=32.468 E(CDIH)=36.886 E(NOE )=30.461 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1609.815 E(kin)=832.578 temperature=1038.345 | | Etotal =777.237 grad(E)=62.441 E(BOND)=236.437 E(ANGL)=363.775 | | E(IMPR)=77.189 E(VDW )=32.889 E(CDIH)=39.504 E(NOE )=27.443 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1603.385 E(kin)=770.994 temperature=961.541 | | Etotal =832.391 grad(E)=62.483 E(BOND)=252.564 E(ANGL)=397.248 | | E(IMPR)=76.354 E(VDW )=37.635 E(CDIH)=43.969 E(NOE )=24.620 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1643.639 E(kin)=794.865 temperature=991.312 | | Etotal =848.774 grad(E)=63.315 E(BOND)=268.515 E(ANGL)=389.003 | | E(IMPR)=77.659 E(VDW )=43.241 E(CDIH)=49.713 E(NOE )=20.644 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1633.843 E(kin)=835.938 temperature=1042.536 | | Etotal =797.904 grad(E)=61.046 E(BOND)=222.803 E(ANGL)=368.499 | | E(IMPR)=93.512 E(VDW )=44.609 E(CDIH)=50.701 E(NOE )=17.780 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1639.579 E(kin)=798.692 temperature=996.084 | | Etotal =840.888 grad(E)=63.861 E(BOND)=260.663 E(ANGL)=387.661 | | E(IMPR)=84.968 E(VDW )=43.406 E(CDIH)=47.934 E(NOE )=16.257 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1658.705 E(kin)=796.482 temperature=993.328 | | Etotal =862.223 grad(E)=66.156 E(BOND)=255.263 E(ANGL)=408.830 | | E(IMPR)=81.907 E(VDW )=40.762 E(CDIH)=53.596 E(NOE )=21.865 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1619.783 E(kin)=827.932 temperature=1032.551 | | Etotal =791.851 grad(E)=62.618 E(BOND)=237.317 E(ANGL)=361.655 | | E(IMPR)=96.031 E(VDW )=37.273 E(CDIH)=42.998 E(NOE )=16.577 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1602.470 E(kin)=832.346 temperature=1038.056 | | Etotal =770.124 grad(E)=62.885 E(BOND)=279.290 E(ANGL)=325.243 | | E(IMPR)=72.455 E(VDW )=33.149 E(CDIH)=47.642 E(NOE )=12.344 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1623.360 E(kin)=810.323 temperature=1010.590 | | Etotal =813.038 grad(E)=62.584 E(BOND)=244.721 E(ANGL)=415.250 | | E(IMPR)=64.585 E(VDW )=30.806 E(CDIH)=43.186 E(NOE )=14.490 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1613.000 E(kin)=785.330 temperature=979.420 | | Etotal =827.670 grad(E)=65.290 E(BOND)=272.524 E(ANGL)=380.170 | | E(IMPR)=74.827 E(VDW )=32.599 E(CDIH)=50.720 E(NOE )=16.828 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1607.546 E(kin)=805.347 temperature=1004.384 | | Etotal =802.200 grad(E)=65.653 E(BOND)=262.830 E(ANGL)=371.686 | | E(IMPR)=61.188 E(VDW )=35.423 E(CDIH)=58.163 E(NOE )=12.911 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1632.273 E(kin)=810.319 temperature=1010.585 | | Etotal =821.953 grad(E)=62.113 E(BOND)=248.147 E(ANGL)=404.605 | | E(IMPR)=70.139 E(VDW )=39.098 E(CDIH)=52.810 E(NOE )=7.153 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1637.745 E(kin)=797.732 temperature=994.887 | | Etotal =840.013 grad(E)=66.510 E(BOND)=271.880 E(ANGL)=400.569 | | E(IMPR)=80.439 E(VDW )=38.384 E(CDIH)=38.956 E(NOE )=9.785 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1610.954 E(kin)=836.325 temperature=1043.019 | | Etotal =774.628 grad(E)=60.477 E(BOND)=258.110 E(ANGL)=359.980 | | E(IMPR)=73.050 E(VDW )=32.935 E(CDIH)=33.605 E(NOE )=16.949 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1610.474 E(kin)=777.211 temperature=969.294 | | Etotal =833.263 grad(E)=65.722 E(BOND)=272.419 E(ANGL)=381.657 | | E(IMPR)=100.443 E(VDW )=28.017 E(CDIH)=31.005 E(NOE )=19.722 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1600.357 E(kin)=810.477 temperature=1010.783 | | Etotal =789.879 grad(E)=62.158 E(BOND)=222.202 E(ANGL)=398.931 | | E(IMPR)=92.266 E(VDW )=24.886 E(CDIH)=38.294 E(NOE )=13.302 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1603.880 E(kin)=810.960 temperature=1011.385 | | Etotal =792.920 grad(E)=62.622 E(BOND)=266.176 E(ANGL)=363.333 | | E(IMPR)=78.488 E(VDW )=21.603 E(CDIH)=45.924 E(NOE )=17.396 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1568.534 E(kin)=801.009 temperature=998.974 | | Etotal =767.525 grad(E)=65.159 E(BOND)=271.178 E(ANGL)=337.946 | | E(IMPR)=78.283 E(VDW )=19.165 E(CDIH)=46.883 E(NOE )=14.069 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1590.903 E(kin)=851.059 temperature=1061.394 | | Etotal =739.844 grad(E)=62.614 E(BOND)=231.299 E(ANGL)=337.746 | | E(IMPR)=81.632 E(VDW )=18.741 E(CDIH)=47.765 E(NOE )=22.661 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1626.425 E(kin)=779.535 temperature=972.193 | | Etotal =846.890 grad(E)=65.286 E(BOND)=250.735 E(ANGL)=379.176 | | E(IMPR)=111.892 E(VDW )=20.718 E(CDIH)=51.046 E(NOE )=33.323 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1616.160 E(kin)=778.022 temperature=970.306 | | Etotal =838.138 grad(E)=62.743 E(BOND)=268.026 E(ANGL)=388.463 | | E(IMPR)=86.982 E(VDW )=23.266 E(CDIH)=49.607 E(NOE )=21.794 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1643.225 E(kin)=806.300 temperature=1005.573 | | Etotal =836.925 grad(E)=64.007 E(BOND)=255.146 E(ANGL)=381.988 | | E(IMPR)=102.889 E(VDW )=24.324 E(CDIH)=56.867 E(NOE )=15.712 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1604.997 E(kin)=807.876 temperature=1007.538 | | Etotal =797.121 grad(E)=64.849 E(BOND)=273.075 E(ANGL)=355.880 | | E(IMPR)=65.200 E(VDW )=22.696 E(CDIH)=57.482 E(NOE )=22.787 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1594.692 E(kin)=741.921 temperature=925.283 | | Etotal =852.770 grad(E)=65.581 E(BOND)=255.120 E(ANGL)=423.954 | | E(IMPR)=81.574 E(VDW )=22.042 E(CDIH)=46.199 E(NOE )=23.880 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1632.938 E(kin)=804.819 temperature=1003.726 | | Etotal =828.120 grad(E)=66.013 E(BOND)=276.566 E(ANGL)=360.561 | | E(IMPR)=84.442 E(VDW )=20.639 E(CDIH)=48.789 E(NOE )=37.121 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1598.903 E(kin)=800.856 temperature=998.784 | | Etotal =798.047 grad(E)=65.873 E(BOND)=244.123 E(ANGL)=394.313 | | E(IMPR)=69.423 E(VDW )=21.268 E(CDIH)=43.429 E(NOE )=25.491 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1587.359 E(kin)=827.521 temperature=1032.038 | | Etotal =759.838 grad(E)=66.773 E(BOND)=233.077 E(ANGL)=366.244 | | E(IMPR)=81.081 E(VDW )=20.705 E(CDIH)=43.051 E(NOE )=15.679 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1593.502 E(kin)=838.285 temperature=1045.463 | | Etotal =755.217 grad(E)=63.396 E(BOND)=270.137 E(ANGL)=325.694 | | E(IMPR)=87.425 E(VDW )=17.796 E(CDIH)=34.574 E(NOE )=19.591 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1604.381 E(kin)=829.546 temperature=1034.564 | | Etotal =774.835 grad(E)=63.690 E(BOND)=253.509 E(ANGL)=364.620 | | E(IMPR)=88.797 E(VDW )=15.006 E(CDIH)=34.190 E(NOE )=18.713 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1579.451 E(kin)=828.883 temperature=1033.737 | | Etotal =750.568 grad(E)=60.704 E(BOND)=226.639 E(ANGL)=353.786 | | E(IMPR)=98.625 E(VDW )=13.907 E(CDIH)=34.996 E(NOE )=22.615 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1604.658 E(kin)=796.414 temperature=993.244 | | Etotal =808.244 grad(E)=66.002 E(BOND)=258.467 E(ANGL)=383.736 | | E(IMPR)=85.700 E(VDW )=15.171 E(CDIH)=42.605 E(NOE )=22.565 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1609.120 E(kin)=792.141 temperature=987.915 | | Etotal =816.979 grad(E)=66.824 E(BOND)=256.102 E(ANGL)=399.768 | | E(IMPR)=79.121 E(VDW )=16.088 E(CDIH)=38.208 E(NOE )=27.692 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1587.594 E(kin)=810.930 temperature=1011.347 | | Etotal =776.665 grad(E)=65.841 E(BOND)=257.465 E(ANGL)=357.152 | | E(IMPR)=88.483 E(VDW )=17.963 E(CDIH)=40.655 E(NOE )=14.945 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1584.723 E(kin)=805.697 temperature=1004.820 | | Etotal =779.026 grad(E)=63.418 E(BOND)=251.530 E(ANGL)=362.025 | | E(IMPR)=85.356 E(VDW )=17.214 E(CDIH)=49.089 E(NOE )=13.812 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1598.141 E(kin)=772.884 temperature=963.898 | | Etotal =825.257 grad(E)=63.679 E(BOND)=266.199 E(ANGL)=397.913 | | E(IMPR)=77.722 E(VDW )=14.843 E(CDIH)=54.050 E(NOE )=14.530 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1607.125 E(kin)=756.361 temperature=943.292 | | Etotal =850.763 grad(E)=69.179 E(BOND)=258.490 E(ANGL)=407.067 | | E(IMPR)=90.075 E(VDW )=15.062 E(CDIH)=46.458 E(NOE )=33.612 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1625.248 E(kin)=822.711 temperature=1026.040 | | Etotal =802.537 grad(E)=63.121 E(BOND)=237.989 E(ANGL)=407.325 | | E(IMPR)=78.740 E(VDW )=14.873 E(CDIH)=44.384 E(NOE )=19.226 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1612.034 E(kin)=827.224 temperature=1031.668 | | Etotal =784.810 grad(E)=64.970 E(BOND)=264.776 E(ANGL)=340.076 | | E(IMPR)=94.135 E(VDW )=15.867 E(CDIH)=54.400 E(NOE )=15.556 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1615.217 E(kin)=827.395 temperature=1031.882 | | Etotal =787.822 grad(E)=65.932 E(BOND)=245.884 E(ANGL)=373.968 | | E(IMPR)=81.205 E(VDW )=14.877 E(CDIH)=55.029 E(NOE )=16.859 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1609.172 E(kin)=793.217 temperature=989.256 | | Etotal =815.956 grad(E)=67.323 E(BOND)=278.396 E(ANGL)=402.573 | | E(IMPR)=70.051 E(VDW )=15.255 E(CDIH)=34.010 E(NOE )=15.670 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1583.024 E(kin)=759.620 temperature=947.356 | | Etotal =823.404 grad(E)=65.383 E(BOND)=272.615 E(ANGL)=371.090 | | E(IMPR)=109.589 E(VDW )=14.935 E(CDIH)=36.590 E(NOE )=18.585 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1596.195 E(kin)=829.630 temperature=1034.669 | | Etotal =766.566 grad(E)=64.563 E(BOND)=260.358 E(ANGL)=371.570 | | E(IMPR)=63.648 E(VDW )=15.686 E(CDIH)=42.419 E(NOE )=12.885 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1585.208 E(kin)=847.759 temperature=1057.279 | | Etotal =737.449 grad(E)=61.207 E(BOND)=227.356 E(ANGL)=368.106 | | E(IMPR)=59.842 E(VDW )=16.264 E(CDIH)=49.351 E(NOE )=16.529 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1624.105 E(kin)=753.812 temperature=940.112 | | Etotal =870.293 grad(E)=68.844 E(BOND)=284.552 E(ANGL)=396.797 | | E(IMPR)=106.616 E(VDW )=17.121 E(CDIH)=42.073 E(NOE )=23.134 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1627.117 E(kin)=809.379 temperature=1009.413 | | Etotal =817.738 grad(E)=67.146 E(BOND)=277.390 E(ANGL)=379.277 | | E(IMPR)=91.098 E(VDW )=17.860 E(CDIH)=33.205 E(NOE )=18.908 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1593.264 E(kin)=837.262 temperature=1044.187 | | Etotal =756.002 grad(E)=65.280 E(BOND)=283.120 E(ANGL)=328.919 | | E(IMPR)=71.724 E(VDW )=17.796 E(CDIH)=39.541 E(NOE )=14.902 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1599.327 E(kin)=812.136 temperature=1012.852 | | Etotal =787.191 grad(E)=63.889 E(BOND)=262.404 E(ANGL)=377.342 | | E(IMPR)=84.457 E(VDW )=17.929 E(CDIH)=27.848 E(NOE )=17.211 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1596.052 E(kin)=791.511 temperature=987.129 | | Etotal =804.541 grad(E)=66.842 E(BOND)=291.427 E(ANGL)=377.890 | | E(IMPR)=76.022 E(VDW )=17.502 E(CDIH)=27.418 E(NOE )=14.282 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1572.435 E(kin)=818.824 temperature=1021.192 | | Etotal =753.611 grad(E)=65.682 E(BOND)=267.490 E(ANGL)=340.305 | | E(IMPR)=79.654 E(VDW )=16.212 E(CDIH)=31.136 E(NOE )=18.813 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1575.433 E(kin)=812.407 temperature=1013.189 | | Etotal =763.026 grad(E)=65.901 E(BOND)=273.519 E(ANGL)=346.812 | | E(IMPR)=70.165 E(VDW )=17.323 E(CDIH)=35.828 E(NOE )=19.377 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1561.453 E(kin)=793.684 temperature=989.839 | | Etotal =767.769 grad(E)=62.930 E(BOND)=239.311 E(ANGL)=383.263 | | E(IMPR)=73.096 E(VDW )=15.812 E(CDIH)=39.970 E(NOE )=16.317 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1581.575 E(kin)=811.533 temperature=1012.100 | | Etotal =770.041 grad(E)=63.678 E(BOND)=254.602 E(ANGL)=368.179 | | E(IMPR)=75.039 E(VDW )=16.481 E(CDIH)=41.512 E(NOE )=14.228 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1587.235 E(kin)=826.565 temperature=1030.847 | | Etotal =760.669 grad(E)=62.827 E(BOND)=252.086 E(ANGL)=381.843 | | E(IMPR)=59.478 E(VDW )=15.664 E(CDIH)=31.318 E(NOE )=20.280 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1590.466 E(kin)=814.966 temperature=1016.380 | | Etotal =775.500 grad(E)=64.780 E(BOND)=265.348 E(ANGL)=372.392 | | E(IMPR)=80.328 E(VDW )=14.607 E(CDIH)=31.530 E(NOE )=11.294 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1590.749 E(kin)=797.686 temperature=994.830 | | Etotal =793.063 grad(E)=66.653 E(BOND)=288.660 E(ANGL)=347.635 | | E(IMPR)=92.288 E(VDW )=17.057 E(CDIH)=31.270 E(NOE )=16.153 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1575.242 E(kin)=825.509 temperature=1029.529 | | Etotal =749.733 grad(E)=61.692 E(BOND)=250.222 E(ANGL)=353.010 | | E(IMPR)=76.535 E(VDW )=17.933 E(CDIH)=40.964 E(NOE )=11.069 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1582.059 E(kin)=772.177 temperature=963.016 | | Etotal =809.882 grad(E)=68.511 E(BOND)=267.944 E(ANGL)=413.285 | | E(IMPR)=61.619 E(VDW )=17.183 E(CDIH)=41.437 E(NOE )=8.415 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1568.300 E(kin)=803.636 temperature=1002.250 | | Etotal =764.664 grad(E)=64.153 E(BOND)=261.818 E(ANGL)=366.224 | | E(IMPR)=71.054 E(VDW )=15.882 E(CDIH)=41.046 E(NOE )=8.639 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1595.162 E(kin)=798.495 temperature=995.838 | | Etotal =796.667 grad(E)=65.404 E(BOND)=284.566 E(ANGL)=371.554 | | E(IMPR)=80.656 E(VDW )=14.400 E(CDIH)=29.017 E(NOE )=16.474 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1586.046 E(kin)=788.144 temperature=982.930 | | Etotal =797.902 grad(E)=68.749 E(BOND)=282.414 E(ANGL)=363.941 | | E(IMPR)=92.627 E(VDW )=15.201 E(CDIH)=24.884 E(NOE )=18.835 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1563.914 E(kin)=826.779 temperature=1031.113 | | Etotal =737.135 grad(E)=64.720 E(BOND)=269.643 E(ANGL)=350.305 | | E(IMPR)=50.830 E(VDW )=14.913 E(CDIH)=36.580 E(NOE )=14.863 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1569.512 E(kin)=767.026 temperature=956.593 | | Etotal =802.486 grad(E)=66.889 E(BOND)=290.669 E(ANGL)=370.208 | | E(IMPR)=67.798 E(VDW )=16.577 E(CDIH)=39.486 E(NOE )=17.748 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1557.704 E(kin)=819.107 temperature=1021.544 | | Etotal =738.597 grad(E)=66.322 E(BOND)=272.835 E(ANGL)=339.442 | | E(IMPR)=64.577 E(VDW )=16.490 E(CDIH)=29.055 E(NOE )=16.198 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1586.270 E(kin)=813.101 temperature=1014.055 | | Etotal =773.168 grad(E)=66.418 E(BOND)=292.224 E(ANGL)=348.098 | | E(IMPR)=80.168 E(VDW )=15.974 E(CDIH)=21.598 E(NOE )=15.106 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1564.329 E(kin)=757.423 temperature=944.616 | | Etotal =806.907 grad(E)=68.217 E(BOND)=284.953 E(ANGL)=378.636 | | E(IMPR)=86.417 E(VDW )=16.699 E(CDIH)=25.026 E(NOE )=15.176 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1583.399 E(kin)=787.260 temperature=981.827 | | Etotal =796.139 grad(E)=70.265 E(BOND)=276.160 E(ANGL)=374.489 | | E(IMPR)=80.150 E(VDW )=15.992 E(CDIH)=37.348 E(NOE )=12.000 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1588.869 E(kin)=790.450 temperature=985.805 | | Etotal =798.419 grad(E)=66.310 E(BOND)=295.992 E(ANGL)=363.925 | | E(IMPR)=67.367 E(VDW )=16.924 E(CDIH)=42.937 E(NOE )=11.274 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1560.440 E(kin)=848.284 temperature=1057.932 | | Etotal =712.157 grad(E)=63.389 E(BOND)=239.407 E(ANGL)=346.017 | | E(IMPR)=62.646 E(VDW )=13.899 E(CDIH)=43.756 E(NOE )=6.431 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1560.720 E(kin)=776.014 temperature=967.802 | | Etotal =784.706 grad(E)=65.414 E(BOND)=271.473 E(ANGL)=369.249 | | E(IMPR)=85.635 E(VDW )=13.758 E(CDIH)=29.436 E(NOE )=15.155 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1609.123 E(kin)=788.753 temperature=983.689 | | Etotal =820.370 grad(E)=69.439 E(BOND)=301.187 E(ANGL)=391.996 | | E(IMPR)=72.248 E(VDW )=14.233 E(CDIH)=27.927 E(NOE )=12.780 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1582.626 E(kin)=788.082 temperature=982.852 | | Etotal =794.544 grad(E)=66.034 E(BOND)=237.146 E(ANGL)=422.447 | | E(IMPR)=80.479 E(VDW )=16.873 E(CDIH)=27.869 E(NOE )=9.730 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1582.102 E(kin)=839.486 temperature=1046.960 | | Etotal =742.616 grad(E)=64.670 E(BOND)=265.917 E(ANGL)=341.105 | | E(IMPR)=60.615 E(VDW )=19.608 E(CDIH)=36.209 E(NOE )=19.162 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1613.431 E(kin)=740.578 temperature=923.607 | | Etotal =872.854 grad(E)=70.227 E(BOND)=300.233 E(ANGL)=392.445 | | E(IMPR)=96.703 E(VDW )=22.329 E(CDIH)=33.828 E(NOE )=27.316 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1626.171 E(kin)=824.789 temperature=1028.632 | | Etotal =801.382 grad(E)=65.088 E(BOND)=274.304 E(ANGL)=376.284 | | E(IMPR)=64.351 E(VDW )=22.127 E(CDIH)=28.141 E(NOE )=36.174 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1592.594 E(kin)=796.109 temperature=992.863 | | Etotal =796.485 grad(E)=67.590 E(BOND)=269.772 E(ANGL)=392.212 | | E(IMPR)=74.682 E(VDW )=19.005 E(CDIH)=26.079 E(NOE )=14.735 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1579.111 E(kin)=812.086 temperature=1012.789 | | Etotal =767.025 grad(E)=67.266 E(BOND)=282.998 E(ANGL)=349.995 | | E(IMPR)=73.236 E(VDW )=18.294 E(CDIH)=30.237 E(NOE )=12.265 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1592.448 E(kin)=812.937 temperature=1013.851 | | Etotal =779.511 grad(E)=65.069 E(BOND)=263.596 E(ANGL)=363.253 | | E(IMPR)=85.879 E(VDW )=17.109 E(CDIH)=33.568 E(NOE )=16.105 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1604.663 E(kin)=809.001 temperature=1008.941 | | Etotal =795.662 grad(E)=67.030 E(BOND)=259.243 E(ANGL)=395.325 | | E(IMPR)=84.076 E(VDW )=14.780 E(CDIH)=28.644 E(NOE )=13.593 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1589.969 E(kin)=796.989 temperature=993.960 | | Etotal =792.980 grad(E)=67.093 E(BOND)=266.972 E(ANGL)=400.158 | | E(IMPR)=69.603 E(VDW )=15.395 E(CDIH)=33.059 E(NOE )=7.792 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1609.102 E(kin)=808.185 temperature=1007.924 | | Etotal =800.916 grad(E)=68.846 E(BOND)=275.942 E(ANGL)=387.428 | | E(IMPR)=73.343 E(VDW )=16.659 E(CDIH)=31.543 E(NOE )=16.002 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1616.047 E(kin)=816.640 temperature=1018.468 | | Etotal =799.407 grad(E)=66.950 E(BOND)=284.025 E(ANGL)=368.629 | | E(IMPR)=79.999 E(VDW )=18.079 E(CDIH)=28.635 E(NOE )=20.040 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1633.639 E(kin)=783.794 temperature=977.505 | | Etotal =849.845 grad(E)=67.883 E(BOND)=291.964 E(ANGL)=410.779 | | E(IMPR)=75.249 E(VDW )=18.168 E(CDIH)=28.993 E(NOE )=24.691 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1627.777 E(kin)=843.588 temperature=1052.077 | | Etotal =784.189 grad(E)=63.523 E(BOND)=264.465 E(ANGL)=368.719 | | E(IMPR)=76.410 E(VDW )=17.428 E(CDIH)=34.226 E(NOE )=22.941 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1607.778 E(kin)=804.641 temperature=1003.504 | | Etotal =803.137 grad(E)=64.397 E(BOND)=276.768 E(ANGL)=360.528 | | E(IMPR)=85.356 E(VDW )=18.427 E(CDIH)=39.376 E(NOE )=22.683 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1618.650 E(kin)=737.228 temperature=919.430 | | Etotal =881.422 grad(E)=70.246 E(BOND)=292.867 E(ANGL)=419.527 | | E(IMPR)=81.749 E(VDW )=18.111 E(CDIH)=42.500 E(NOE )=26.667 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1625.161 E(kin)=846.278 temperature=1055.431 | | Etotal =778.883 grad(E)=65.531 E(BOND)=262.687 E(ANGL)=354.361 | | E(IMPR)=68.172 E(VDW )=18.939 E(CDIH)=46.724 E(NOE )=27.999 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1624.808 E(kin)=781.838 temperature=975.065 | | Etotal =842.971 grad(E)=67.184 E(BOND)=307.466 E(ANGL)=356.035 | | E(IMPR)=95.842 E(VDW )=18.092 E(CDIH)=42.333 E(NOE )=23.203 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1606.137 E(kin)=806.370 temperature=1005.660 | | Etotal =799.767 grad(E)=66.116 E(BOND)=279.695 E(ANGL)=375.030 | | E(IMPR)=94.151 E(VDW )=17.297 E(CDIH)=24.933 E(NOE )=8.661 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1607.607 E(kin)=832.422 temperature=1038.151 | | Etotal =775.185 grad(E)=65.649 E(BOND)=277.197 E(ANGL)=342.753 | | E(IMPR)=83.250 E(VDW )=16.259 E(CDIH)=35.059 E(NOE )=20.668 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1601.579 E(kin)=786.261 temperature=980.581 | | Etotal =815.319 grad(E)=67.641 E(BOND)=302.803 E(ANGL)=352.087 | | E(IMPR)=92.471 E(VDW )=15.403 E(CDIH)=39.841 E(NOE )=12.714 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1617.062 E(kin)=807.261 temperature=1006.771 | | Etotal =809.801 grad(E)=67.622 E(BOND)=292.258 E(ANGL)=400.213 | | E(IMPR)=55.773 E(VDW )=16.747 E(CDIH)=27.791 E(NOE )=17.019 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1597.457 E(kin)=830.782 temperature=1036.106 | | Etotal =766.675 grad(E)=66.151 E(BOND)=236.976 E(ANGL)=374.680 | | E(IMPR)=79.222 E(VDW )=15.456 E(CDIH)=29.926 E(NOE )=30.415 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1619.330 E(kin)=827.431 temperature=1031.926 | | Etotal =791.899 grad(E)=65.264 E(BOND)=264.757 E(ANGL)=391.294 | | E(IMPR)=76.142 E(VDW )=16.029 E(CDIH)=30.561 E(NOE )=13.116 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1599.124 E(kin)=818.767 temperature=1021.121 | | Etotal =780.357 grad(E)=65.448 E(BOND)=257.592 E(ANGL)=392.867 | | E(IMPR)=71.300 E(VDW )=16.549 E(CDIH)=35.583 E(NOE )=6.466 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1610.233 E(kin)=778.690 temperature=971.139 | | Etotal =831.543 grad(E)=67.825 E(BOND)=276.467 E(ANGL)=407.751 | | E(IMPR)=80.726 E(VDW )=18.421 E(CDIH)=35.953 E(NOE )=12.226 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1626.283 E(kin)=834.035 temperature=1040.162 | | Etotal =792.249 grad(E)=69.158 E(BOND)=299.780 E(ANGL)=349.674 | | E(IMPR)=63.902 E(VDW )=19.713 E(CDIH)=38.686 E(NOE )=20.494 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1632.268 E(kin)=818.958 temperature=1021.360 | | Etotal =813.310 grad(E)=69.254 E(BOND)=290.460 E(ANGL)=353.831 | | E(IMPR)=87.466 E(VDW )=21.686 E(CDIH)=38.980 E(NOE )=20.886 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1634.947 E(kin)=813.011 temperature=1013.942 | | Etotal =821.936 grad(E)=69.565 E(BOND)=296.512 E(ANGL)=366.591 | | E(IMPR)=89.049 E(VDW )=21.024 E(CDIH)=29.137 E(NOE )=19.623 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1648.109 E(kin)=799.519 temperature=997.116 | | Etotal =848.590 grad(E)=67.037 E(BOND)=257.700 E(ANGL)=422.624 | | E(IMPR)=105.119 E(VDW )=19.853 E(CDIH)=31.450 E(NOE )=11.845 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1649.864 E(kin)=772.631 temperature=963.582 | | Etotal =877.234 grad(E)=71.097 E(BOND)=300.592 E(ANGL)=419.950 | | E(IMPR)=88.104 E(VDW )=20.753 E(CDIH)=40.968 E(NOE )=6.866 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1648.627 E(kin)=845.977 temperature=1055.056 | | Etotal =802.649 grad(E)=69.822 E(BOND)=297.607 E(ANGL)=357.492 | | E(IMPR)=63.581 E(VDW )=21.604 E(CDIH)=50.381 E(NOE )=11.985 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1629.985 E(kin)=782.785 temperature=976.247 | | Etotal =847.199 grad(E)=69.588 E(BOND)=281.334 E(ANGL)=416.649 | | E(IMPR)=65.104 E(VDW )=21.900 E(CDIH)=47.286 E(NOE )=14.925 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1605.715 E(kin)=813.393 temperature=1014.419 | | Etotal =792.321 grad(E)=69.121 E(BOND)=300.049 E(ANGL)=341.647 | | E(IMPR)=69.116 E(VDW )=20.870 E(CDIH)=37.216 E(NOE )=23.424 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1614.130 E(kin)=794.330 temperature=990.644 | | Etotal =819.800 grad(E)=68.865 E(BOND)=299.737 E(ANGL)=377.469 | | E(IMPR)=79.713 E(VDW )=18.314 E(CDIH)=35.934 E(NOE )=8.632 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1587.701 E(kin)=827.778 temperature=1032.359 | | Etotal =759.923 grad(E)=65.487 E(BOND)=292.367 E(ANGL)=328.425 | | E(IMPR)=70.122 E(VDW )=18.767 E(CDIH)=33.822 E(NOE )=16.420 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1607.898 E(kin)=761.831 temperature=950.113 | | Etotal =846.068 grad(E)=69.094 E(BOND)=277.196 E(ANGL)=421.965 | | E(IMPR)=82.137 E(VDW )=17.706 E(CDIH)=28.548 E(NOE )=18.516 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1605.493 E(kin)=808.716 temperature=1008.586 | | Etotal =796.776 grad(E)=67.779 E(BOND)=264.524 E(ANGL)=403.141 | | E(IMPR)=75.538 E(VDW )=16.170 E(CDIH)=30.768 E(NOE )=6.635 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1591.142 E(kin)=820.499 temperature=1023.281 | | Etotal =770.644 grad(E)=63.214 E(BOND)=271.020 E(ANGL)=354.115 | | E(IMPR)=78.690 E(VDW )=14.719 E(CDIH)=23.595 E(NOE )=28.504 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1588.954 E(kin)=782.656 temperature=976.086 | | Etotal =806.298 grad(E)=66.981 E(BOND)=285.343 E(ANGL)=372.956 | | E(IMPR)=73.758 E(VDW )=16.763 E(CDIH)=20.684 E(NOE )=36.793 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1599.638 E(kin)=799.297 temperature=996.839 | | Etotal =800.340 grad(E)=68.927 E(BOND)=277.375 E(ANGL)=397.105 | | E(IMPR)=72.582 E(VDW )=16.057 E(CDIH)=21.777 E(NOE )=15.443 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1602.005 E(kin)=834.533 temperature=1040.783 | | Etotal =767.472 grad(E)=66.996 E(BOND)=287.809 E(ANGL)=342.728 | | E(IMPR)=69.231 E(VDW )=15.777 E(CDIH)=31.020 E(NOE )=20.906 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1600.873 E(kin)=812.199 temperature=1012.930 | | Etotal =788.674 grad(E)=66.154 E(BOND)=298.116 E(ANGL)=347.388 | | E(IMPR)=75.299 E(VDW )=14.388 E(CDIH)=41.493 E(NOE )=11.990 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1609.240 E(kin)=817.056 temperature=1018.987 | | Etotal =792.184 grad(E)=66.014 E(BOND)=274.475 E(ANGL)=368.791 | | E(IMPR)=83.276 E(VDW )=14.485 E(CDIH)=36.297 E(NOE )=14.860 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1616.848 E(kin)=774.175 temperature=965.508 | | Etotal =842.674 grad(E)=69.377 E(BOND)=290.408 E(ANGL)=405.827 | | E(IMPR)=87.529 E(VDW )=14.658 E(CDIH)=34.602 E(NOE )=9.650 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1587.887 E(kin)=771.083 temperature=961.653 | | Etotal =816.803 grad(E)=65.987 E(BOND)=264.952 E(ANGL)=412.649 | | E(IMPR)=79.340 E(VDW )=15.094 E(CDIH)=35.704 E(NOE )=9.065 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1618.501 E(kin)=754.789 temperature=941.331 | | Etotal =863.712 grad(E)=71.390 E(BOND)=288.190 E(ANGL)=419.456 | | E(IMPR)=84.080 E(VDW )=17.408 E(CDIH)=36.227 E(NOE )=18.351 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1619.234 E(kin)=822.583 temperature=1025.880 | | Etotal =796.651 grad(E)=65.060 E(BOND)=242.972 E(ANGL)=386.589 | | E(IMPR)=91.233 E(VDW )=17.385 E(CDIH)=29.761 E(NOE )=28.710 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2989.106 E(kin)=800.361 temperature=998.165 | | Etotal =2188.746 grad(E)=157.872 E(BOND)=287.642 E(ANGL)=973.606 | | E(IMPR)=865.464 E(VDW )=16.899 E(CDIH)=28.528 E(NOE )=16.607 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1819.144 E(kin)=821.634 temperature=1024.697 | | Etotal =997.510 grad(E)=108.314 E(BOND)=304.932 E(ANGL)=410.506 | | E(IMPR)=211.332 E(VDW )=17.895 E(CDIH)=32.635 E(NOE )=20.210 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1749.688 E(kin)=794.379 temperature=990.705 | | Etotal =955.309 grad(E)=106.592 E(BOND)=266.765 E(ANGL)=444.458 | | E(IMPR)=172.802 E(VDW )=17.662 E(CDIH)=32.837 E(NOE )=20.785 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1730.022 E(kin)=759.932 temperature=947.745 | | Etotal =970.090 grad(E)=99.293 E(BOND)=302.536 E(ANGL)=417.355 | | E(IMPR)=176.567 E(VDW )=16.871 E(CDIH)=26.942 E(NOE )=29.820 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1729.617 E(kin)=859.655 temperature=1072.114 | | Etotal =869.963 grad(E)=99.960 E(BOND)=237.391 E(ANGL)=423.777 | | E(IMPR)=139.400 E(VDW )=16.899 E(CDIH)=29.605 E(NOE )=22.891 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1769.116 E(kin)=779.494 temperature=972.142 | | Etotal =989.622 grad(E)=107.799 E(BOND)=294.934 E(ANGL)=464.658 | | E(IMPR)=150.957 E(VDW )=17.102 E(CDIH)=37.049 E(NOE )=24.923 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1749.256 E(kin)=744.209 temperature=928.136 | | Etotal =1005.047 grad(E)=107.941 E(BOND)=318.299 E(ANGL)=474.175 | | E(IMPR)=144.162 E(VDW )=16.138 E(CDIH)=27.430 E(NOE )=24.843 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1732.996 E(kin)=816.121 temperature=1017.822 | | Etotal =916.875 grad(E)=101.792 E(BOND)=277.476 E(ANGL)=459.404 | | E(IMPR)=114.244 E(VDW )=16.347 E(CDIH)=37.920 E(NOE )=11.484 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1734.867 E(kin)=758.944 temperature=946.513 | | Etotal =975.923 grad(E)=105.032 E(BOND)=317.562 E(ANGL)=423.306 | | E(IMPR)=164.385 E(VDW )=16.387 E(CDIH)=36.480 E(NOE )=17.802 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1753.546 E(kin)=770.437 temperature=960.846 | | Etotal =983.109 grad(E)=108.159 E(BOND)=294.085 E(ANGL)=471.663 | | E(IMPR)=151.809 E(VDW )=15.136 E(CDIH)=34.292 E(NOE )=16.124 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1734.598 E(kin)=788.335 temperature=983.167 | | Etotal =946.264 grad(E)=107.119 E(BOND)=309.447 E(ANGL)=399.918 | | E(IMPR)=171.219 E(VDW )=15.930 E(CDIH)=33.225 E(NOE )=16.525 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1734.401 E(kin)=774.166 temperature=965.497 | | Etotal =960.235 grad(E)=106.390 E(BOND)=313.214 E(ANGL)=413.667 | | E(IMPR)=169.620 E(VDW )=16.125 E(CDIH)=26.024 E(NOE )=21.586 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1724.221 E(kin)=808.266 temperature=1008.025 | | Etotal =915.955 grad(E)=106.140 E(BOND)=313.604 E(ANGL)=406.350 | | E(IMPR)=139.553 E(VDW )=15.971 E(CDIH)=25.469 E(NOE )=15.008 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1714.448 E(kin)=802.766 temperature=1001.166 | | Etotal =911.682 grad(E)=97.713 E(BOND)=304.841 E(ANGL)=403.906 | | E(IMPR)=130.173 E(VDW )=15.910 E(CDIH)=28.364 E(NOE )=28.486 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1739.867 E(kin)=848.999 temperature=1058.825 | | Etotal =890.868 grad(E)=102.639 E(BOND)=294.398 E(ANGL)=407.499 | | E(IMPR)=131.186 E(VDW )=15.820 E(CDIH)=26.362 E(NOE )=15.602 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1712.868 E(kin)=790.014 temperature=985.262 | | Etotal =922.854 grad(E)=105.087 E(BOND)=286.072 E(ANGL)=431.683 | | E(IMPR)=137.619 E(VDW )=17.317 E(CDIH)=28.596 E(NOE )=21.568 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1728.662 E(kin)=780.027 temperature=972.806 | | Etotal =948.636 grad(E)=99.192 E(BOND)=320.641 E(ANGL)=390.856 | | E(IMPR)=159.738 E(VDW )=18.949 E(CDIH)=34.452 E(NOE )=24.000 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1740.812 E(kin)=839.620 temperature=1047.127 | | Etotal =901.192 grad(E)=97.894 E(BOND)=290.517 E(ANGL)=413.515 | | E(IMPR)=114.775 E(VDW )=17.279 E(CDIH)=38.851 E(NOE )=26.256 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1740.612 E(kin)=800.858 temperature=998.786 | | Etotal =939.754 grad(E)=101.987 E(BOND)=274.740 E(ANGL)=439.124 | | E(IMPR)=155.879 E(VDW )=15.931 E(CDIH)=29.425 E(NOE )=24.653 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1726.872 E(kin)=840.747 temperature=1048.534 | | Etotal =886.125 grad(E)=97.763 E(BOND)=278.062 E(ANGL)=430.767 | | E(IMPR)=127.692 E(VDW )=15.701 E(CDIH)=23.935 E(NOE )=9.968 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1719.702 E(kin)=823.701 temperature=1027.274 | | Etotal =896.001 grad(E)=97.243 E(BOND)=265.968 E(ANGL)=435.894 | | E(IMPR)=129.499 E(VDW )=16.212 E(CDIH)=29.467 E(NOE )=18.960 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1735.933 E(kin)=809.425 temperature=1009.470 | | Etotal =926.508 grad(E)=107.502 E(BOND)=267.684 E(ANGL)=430.077 | | E(IMPR)=157.014 E(VDW )=17.658 E(CDIH)=31.500 E(NOE )=22.576 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1737.294 E(kin)=797.193 temperature=994.215 | | Etotal =940.101 grad(E)=100.857 E(BOND)=306.131 E(ANGL)=430.208 | | E(IMPR)=142.027 E(VDW )=18.825 E(CDIH)=24.741 E(NOE )=18.169 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1713.212 E(kin)=816.505 temperature=1018.300 | | Etotal =896.707 grad(E)=97.927 E(BOND)=270.081 E(ANGL)=431.004 | | E(IMPR)=130.215 E(VDW )=17.779 E(CDIH)=19.624 E(NOE )=28.003 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1719.443 E(kin)=823.029 temperature=1026.436 | | Etotal =896.414 grad(E)=99.273 E(BOND)=265.021 E(ANGL)=454.866 | | E(IMPR)=118.019 E(VDW )=18.821 E(CDIH)=21.910 E(NOE )=17.777 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1699.538 E(kin)=833.132 temperature=1039.036 | | Etotal =866.407 grad(E)=93.466 E(BOND)=318.298 E(ANGL)=382.712 | | E(IMPR)=97.585 E(VDW )=19.972 E(CDIH)=25.697 E(NOE )=22.142 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1717.606 E(kin)=790.422 temperature=985.770 | | Etotal =927.184 grad(E)=103.631 E(BOND)=287.768 E(ANGL)=426.759 | | E(IMPR)=140.276 E(VDW )=19.299 E(CDIH)=30.052 E(NOE )=23.030 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1730.444 E(kin)=763.874 temperature=952.662 | | Etotal =966.570 grad(E)=100.505 E(BOND)=357.106 E(ANGL)=408.072 | | E(IMPR)=129.233 E(VDW )=19.099 E(CDIH)=32.998 E(NOE )=20.061 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1731.780 E(kin)=836.820 temperature=1043.635 | | Etotal =894.960 grad(E)=100.452 E(BOND)=326.901 E(ANGL)=364.583 | | E(IMPR)=147.219 E(VDW )=18.437 E(CDIH)=26.818 E(NOE )=11.001 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1725.573 E(kin)=799.364 temperature=996.922 | | Etotal =926.209 grad(E)=102.998 E(BOND)=307.591 E(ANGL)=423.910 | | E(IMPR)=133.031 E(VDW )=17.630 E(CDIH)=24.934 E(NOE )=19.114 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1733.021 E(kin)=837.106 temperature=1043.992 | | Etotal =895.915 grad(E)=100.624 E(BOND)=293.888 E(ANGL)=410.726 | | E(IMPR)=115.714 E(VDW )=17.907 E(CDIH)=31.026 E(NOE )=26.654 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1719.040 E(kin)=827.995 temperature=1032.630 | | Etotal =891.045 grad(E)=96.891 E(BOND)=281.989 E(ANGL)=395.067 | | E(IMPR)=146.617 E(VDW )=17.299 E(CDIH)=24.460 E(NOE )=25.613 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1735.264 E(kin)=844.540 temperature=1053.264 | | Etotal =890.724 grad(E)=101.442 E(BOND)=280.588 E(ANGL)=403.782 | | E(IMPR)=136.678 E(VDW )=17.082 E(CDIH)=29.338 E(NOE )=23.255 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1721.088 E(kin)=829.333 temperature=1034.298 | | Etotal =891.756 grad(E)=96.877 E(BOND)=318.823 E(ANGL)=397.489 | | E(IMPR)=113.326 E(VDW )=16.182 E(CDIH)=32.797 E(NOE )=13.139 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1731.710 E(kin)=783.547 temperature=977.197 | | Etotal =948.163 grad(E)=102.442 E(BOND)=325.454 E(ANGL)=440.330 | | E(IMPR)=110.800 E(VDW )=15.330 E(CDIH)=36.793 E(NOE )=19.457 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1742.163 E(kin)=764.061 temperature=952.895 | | Etotal =978.102 grad(E)=102.773 E(BOND)=368.863 E(ANGL)=426.647 | | E(IMPR)=108.087 E(VDW )=15.738 E(CDIH)=27.301 E(NOE )=31.466 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1718.118 E(kin)=818.469 temperature=1020.749 | | Etotal =899.650 grad(E)=100.019 E(BOND)=282.505 E(ANGL)=436.231 | | E(IMPR)=121.367 E(VDW )=16.365 E(CDIH)=31.207 E(NOE )=11.975 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1714.235 E(kin)=853.893 temperature=1064.928 | | Etotal =860.341 grad(E)=97.599 E(BOND)=317.984 E(ANGL)=384.623 | | E(IMPR)=89.191 E(VDW )=16.494 E(CDIH)=27.651 E(NOE )=24.397 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1718.460 E(kin)=833.597 temperature=1039.617 | | Etotal =884.863 grad(E)=99.502 E(BOND)=265.258 E(ANGL)=441.463 | | E(IMPR)=109.613 E(VDW )=16.613 E(CDIH)=26.960 E(NOE )=24.955 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1723.457 E(kin)=799.899 temperature=997.589 | | Etotal =923.559 grad(E)=100.778 E(BOND)=323.778 E(ANGL)=416.975 | | E(IMPR)=119.055 E(VDW )=15.341 E(CDIH)=32.380 E(NOE )=16.029 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1746.172 E(kin)=798.394 temperature=995.713 | | Etotal =947.778 grad(E)=100.772 E(BOND)=321.450 E(ANGL)=439.902 | | E(IMPR)=116.004 E(VDW )=15.189 E(CDIH)=33.506 E(NOE )=21.728 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1734.151 E(kin)=768.256 temperature=958.126 | | Etotal =965.895 grad(E)=102.053 E(BOND)=302.831 E(ANGL)=485.819 | | E(IMPR)=115.772 E(VDW )=14.711 E(CDIH)=31.005 E(NOE )=15.757 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1734.749 E(kin)=778.091 temperature=970.392 | | Etotal =956.658 grad(E)=100.856 E(BOND)=294.630 E(ANGL)=489.062 | | E(IMPR)=103.820 E(VDW )=14.412 E(CDIH)=27.529 E(NOE )=27.204 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1742.762 E(kin)=833.948 temperature=1040.054 | | Etotal =908.813 grad(E)=99.204 E(BOND)=309.384 E(ANGL)=394.081 | | E(IMPR)=123.791 E(VDW )=13.922 E(CDIH)=36.719 E(NOE )=30.916 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1741.485 E(kin)=811.796 temperature=1012.428 | | Etotal =929.688 grad(E)=99.306 E(BOND)=308.815 E(ANGL)=464.953 | | E(IMPR)=94.746 E(VDW )=14.055 E(CDIH)=28.758 E(NOE )=18.361 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1720.000 E(kin)=790.137 temperature=985.415 | | Etotal =929.863 grad(E)=105.446 E(BOND)=353.874 E(ANGL)=435.930 | | E(IMPR)=77.293 E(VDW )=13.933 E(CDIH)=27.224 E(NOE )=21.608 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1729.589 E(kin)=824.213 temperature=1027.912 | | Etotal =905.377 grad(E)=99.315 E(BOND)=286.810 E(ANGL)=452.630 | | E(IMPR)=101.814 E(VDW )=13.666 E(CDIH)=33.389 E(NOE )=17.067 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1699.125 E(kin)=816.071 temperature=1017.759 | | Etotal =883.054 grad(E)=98.918 E(BOND)=269.465 E(ANGL)=447.219 | | E(IMPR)=109.128 E(VDW )=14.544 E(CDIH)=33.925 E(NOE )=8.773 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1744.570 E(kin)=820.100 temperature=1022.784 | | Etotal =924.469 grad(E)=100.260 E(BOND)=297.342 E(ANGL)=436.622 | | E(IMPR)=115.215 E(VDW )=16.098 E(CDIH)=38.453 E(NOE )=20.739 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1727.397 E(kin)=803.766 temperature=1002.412 | | Etotal =923.632 grad(E)=93.137 E(BOND)=306.078 E(ANGL)=426.417 | | E(IMPR)=103.223 E(VDW )=13.589 E(CDIH)=43.524 E(NOE )=30.800 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1740.753 E(kin)=834.698 temperature=1040.989 | | Etotal =906.056 grad(E)=98.720 E(BOND)=330.620 E(ANGL)=377.662 | | E(IMPR)=121.056 E(VDW )=14.252 E(CDIH)=40.800 E(NOE )=21.666 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1736.168 E(kin)=824.244 temperature=1027.952 | | Etotal =911.924 grad(E)=99.916 E(BOND)=304.594 E(ANGL)=407.350 | | E(IMPR)=123.846 E(VDW )=15.168 E(CDIH)=36.378 E(NOE )=24.588 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1715.671 E(kin)=839.237 temperature=1046.650 | | Etotal =876.433 grad(E)=97.839 E(BOND)=294.814 E(ANGL)=424.651 | | E(IMPR)=98.131 E(VDW )=14.446 E(CDIH)=33.925 E(NOE )=10.467 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1727.108 E(kin)=798.646 temperature=996.028 | | Etotal =928.462 grad(E)=102.739 E(BOND)=312.565 E(ANGL)=442.175 | | E(IMPR)=113.317 E(VDW )=14.033 E(CDIH)=32.027 E(NOE )=14.345 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1713.470 E(kin)=797.828 temperature=995.006 | | Etotal =915.643 grad(E)=99.864 E(BOND)=289.405 E(ANGL)=422.508 | | E(IMPR)=131.945 E(VDW )=16.761 E(CDIH)=35.595 E(NOE )=19.428 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1717.508 E(kin)=786.325 temperature=980.661 | | Etotal =931.183 grad(E)=98.598 E(BOND)=307.090 E(ANGL)=441.576 | | E(IMPR)=101.662 E(VDW )=15.330 E(CDIH)=47.388 E(NOE )=18.137 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1711.618 E(kin)=823.043 temperature=1026.454 | | Etotal =888.575 grad(E)=95.685 E(BOND)=297.844 E(ANGL)=422.759 | | E(IMPR)=103.015 E(VDW )=16.087 E(CDIH)=42.574 E(NOE )=6.296 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1729.458 E(kin)=829.954 temperature=1035.073 | | Etotal =899.504 grad(E)=97.404 E(BOND)=306.913 E(ANGL)=399.582 | | E(IMPR)=115.774 E(VDW )=16.040 E(CDIH)=39.439 E(NOE )=21.756 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1712.773 E(kin)=852.147 temperature=1062.751 | | Etotal =860.626 grad(E)=92.366 E(BOND)=313.872 E(ANGL)=381.206 | | E(IMPR)=95.125 E(VDW )=16.228 E(CDIH)=32.297 E(NOE )=21.898 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1709.623 E(kin)=785.976 temperature=980.226 | | Etotal =923.647 grad(E)=101.063 E(BOND)=332.547 E(ANGL)=428.646 | | E(IMPR)=101.165 E(VDW )=13.510 E(CDIH)=26.627 E(NOE )=21.151 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1718.144 E(kin)=814.095 temperature=1015.294 | | Etotal =904.049 grad(E)=97.843 E(BOND)=296.954 E(ANGL)=426.400 | | E(IMPR)=118.400 E(VDW )=14.921 E(CDIH)=28.461 E(NOE )=18.914 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1717.663 E(kin)=826.569 temperature=1030.851 | | Etotal =891.094 grad(E)=94.998 E(BOND)=310.943 E(ANGL)=413.914 | | E(IMPR)=96.461 E(VDW )=15.117 E(CDIH)=28.335 E(NOE )=26.325 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1705.831 E(kin)=783.750 temperature=977.449 | | Etotal =922.081 grad(E)=94.104 E(BOND)=304.757 E(ANGL)=461.100 | | E(IMPR)=90.994 E(VDW )=15.203 E(CDIH)=24.519 E(NOE )=25.508 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1718.299 E(kin)=813.319 temperature=1014.326 | | Etotal =904.980 grad(E)=96.648 E(BOND)=320.441 E(ANGL)=416.600 | | E(IMPR)=103.148 E(VDW )=14.160 E(CDIH)=33.752 E(NOE )=16.878 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1713.269 E(kin)=812.487 temperature=1013.289 | | Etotal =900.781 grad(E)=98.994 E(BOND)=334.920 E(ANGL)=403.597 | | E(IMPR)=98.449 E(VDW )=16.117 E(CDIH)=38.359 E(NOE )=9.339 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1733.471 E(kin)=774.001 temperature=965.291 | | Etotal =959.470 grad(E)=102.320 E(BOND)=293.813 E(ANGL)=473.816 | | E(IMPR)=113.360 E(VDW )=15.290 E(CDIH)=49.784 E(NOE )=13.407 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1715.136 E(kin)=758.109 temperature=945.471 | | Etotal =957.028 grad(E)=100.675 E(BOND)=308.443 E(ANGL)=457.490 | | E(IMPR)=127.829 E(VDW )=15.004 E(CDIH)=38.317 E(NOE )=9.946 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1739.284 E(kin)=796.004 temperature=992.732 | | Etotal =943.280 grad(E)=101.305 E(BOND)=327.397 E(ANGL)=466.992 | | E(IMPR)=76.073 E(VDW )=13.875 E(CDIH)=38.414 E(NOE )=20.529 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1716.178 E(kin)=782.776 temperature=976.235 | | Etotal =933.402 grad(E)=100.757 E(BOND)=309.774 E(ANGL)=443.860 | | E(IMPR)=117.080 E(VDW )=14.276 E(CDIH)=32.384 E(NOE )=16.029 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1727.509 E(kin)=811.968 temperature=1012.642 | | Etotal =915.541 grad(E)=97.732 E(BOND)=324.581 E(ANGL)=413.155 | | E(IMPR)=121.158 E(VDW )=13.279 E(CDIH)=31.984 E(NOE )=11.383 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1701.240 E(kin)=829.219 temperature=1034.156 | | Etotal =872.021 grad(E)=95.937 E(BOND)=284.238 E(ANGL)=432.505 | | E(IMPR)=94.497 E(VDW )=12.805 E(CDIH)=28.435 E(NOE )=19.541 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1722.417 E(kin)=775.142 temperature=966.714 | | Etotal =947.274 grad(E)=102.020 E(BOND)=347.617 E(ANGL)=427.493 | | E(IMPR)=100.471 E(VDW )=12.971 E(CDIH)=31.738 E(NOE )=26.984 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1720.236 E(kin)=763.287 temperature=951.930 | | Etotal =956.949 grad(E)=104.999 E(BOND)=350.661 E(ANGL)=433.615 | | E(IMPR)=108.307 E(VDW )=13.332 E(CDIH)=28.447 E(NOE )=22.587 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1714.361 E(kin)=796.518 temperature=993.373 | | Etotal =917.843 grad(E)=103.236 E(BOND)=337.994 E(ANGL)=419.142 | | E(IMPR)=106.228 E(VDW )=12.871 E(CDIH)=24.849 E(NOE )=16.759 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1702.952 E(kin)=769.599 temperature=959.801 | | Etotal =933.353 grad(E)=103.060 E(BOND)=318.170 E(ANGL)=420.439 | | E(IMPR)=137.129 E(VDW )=13.677 E(CDIH)=28.493 E(NOE )=15.444 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1711.382 E(kin)=786.499 temperature=980.878 | | Etotal =924.884 grad(E)=104.564 E(BOND)=341.068 E(ANGL)=417.260 | | E(IMPR)=111.458 E(VDW )=11.891 E(CDIH)=25.194 E(NOE )=18.014 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1699.254 E(kin)=804.225 temperature=1002.985 | | Etotal =895.029 grad(E)=95.431 E(BOND)=316.258 E(ANGL)=429.583 | | E(IMPR)=96.605 E(VDW )=12.809 E(CDIH)=26.217 E(NOE )=13.557 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1733.979 E(kin)=808.020 temperature=1007.718 | | Etotal =925.958 grad(E)=102.668 E(BOND)=311.891 E(ANGL)=422.970 | | E(IMPR)=119.634 E(VDW )=12.520 E(CDIH)=39.516 E(NOE )=19.428 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1731.632 E(kin)=768.199 temperature=958.055 | | Etotal =963.434 grad(E)=106.675 E(BOND)=292.724 E(ANGL)=465.684 | | E(IMPR)=143.456 E(VDW )=13.241 E(CDIH)=35.488 E(NOE )=12.841 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1728.979 E(kin)=766.157 temperature=955.509 | | Etotal =962.821 grad(E)=103.567 E(BOND)=323.628 E(ANGL)=441.922 | | E(IMPR)=127.442 E(VDW )=13.942 E(CDIH)=31.081 E(NOE )=24.807 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1716.905 E(kin)=816.972 temperature=1018.883 | | Etotal =899.933 grad(E)=100.686 E(BOND)=319.276 E(ANGL)=400.346 | | E(IMPR)=126.268 E(VDW )=15.257 E(CDIH)=24.342 E(NOE )=14.445 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1692.476 E(kin)=828.670 temperature=1033.472 | | Etotal =863.806 grad(E)=98.579 E(BOND)=287.764 E(ANGL)=379.196 | | E(IMPR)=138.175 E(VDW )=16.558 E(CDIH)=26.949 E(NOE )=15.164 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1717.136 E(kin)=777.823 temperature=970.058 | | Etotal =939.313 grad(E)=100.536 E(BOND)=322.598 E(ANGL)=434.709 | | E(IMPR)=122.849 E(VDW )=15.786 E(CDIH)=24.581 E(NOE )=18.790 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1690.933 E(kin)=817.394 temperature=1019.408 | | Etotal =873.539 grad(E)=100.563 E(BOND)=308.402 E(ANGL)=402.319 | | E(IMPR)=102.836 E(VDW )=15.030 E(CDIH)=28.762 E(NOE )=16.190 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1718.570 E(kin)=851.385 temperature=1061.801 | | Etotal =867.185 grad(E)=101.837 E(BOND)=297.439 E(ANGL)=412.637 | | E(IMPR)=93.513 E(VDW )=15.429 E(CDIH)=32.362 E(NOE )=15.804 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1711.973 E(kin)=831.117 temperature=1036.524 | | Etotal =880.855 grad(E)=98.575 E(BOND)=282.641 E(ANGL)=405.690 | | E(IMPR)=126.511 E(VDW )=16.692 E(CDIH)=39.402 E(NOE )=9.920 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1731.975 E(kin)=839.984 temperature=1047.582 | | Etotal =891.991 grad(E)=99.734 E(BOND)=319.540 E(ANGL)=391.641 | | E(IMPR)=116.934 E(VDW )=16.549 E(CDIH)=37.244 E(NOE )=10.083 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1719.794 E(kin)=758.858 temperature=946.405 | | Etotal =960.936 grad(E)=103.059 E(BOND)=335.428 E(ANGL)=441.677 | | E(IMPR)=117.808 E(VDW )=15.647 E(CDIH)=34.257 E(NOE )=16.120 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1725.368 E(kin)=797.564 temperature=994.678 | | Etotal =927.804 grad(E)=100.411 E(BOND)=311.111 E(ANGL)=438.536 | | E(IMPR)=120.847 E(VDW )=15.031 E(CDIH)=29.448 E(NOE )=12.830 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1725.779 E(kin)=817.044 temperature=1018.972 | | Etotal =908.735 grad(E)=97.577 E(BOND)=271.231 E(ANGL)=446.709 | | E(IMPR)=119.934 E(VDW )=17.205 E(CDIH)=31.027 E(NOE )=22.630 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1724.309 E(kin)=884.678 temperature=1103.321 | | Etotal =839.631 grad(E)=95.898 E(BOND)=283.489 E(ANGL)=360.956 | | E(IMPR)=133.324 E(VDW )=17.255 E(CDIH)=29.008 E(NOE )=15.600 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1705.751 E(kin)=836.528 temperature=1043.272 | | Etotal =869.223 grad(E)=95.281 E(BOND)=292.675 E(ANGL)=406.161 | | E(IMPR)=109.502 E(VDW )=16.224 E(CDIH)=23.633 E(NOE )=21.028 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1715.090 E(kin)=761.743 temperature=950.004 | | Etotal =953.347 grad(E)=96.529 E(BOND)=350.487 E(ANGL)=417.169 | | E(IMPR)=111.676 E(VDW )=14.923 E(CDIH)=35.274 E(NOE )=23.818 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1715.098 E(kin)=823.213 temperature=1026.666 | | Etotal =891.885 grad(E)=95.173 E(BOND)=280.967 E(ANGL)=455.222 | | E(IMPR)=93.990 E(VDW )=15.765 E(CDIH)=33.406 E(NOE )=12.536 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1710.359 E(kin)=816.982 temperature=1018.895 | | Etotal =893.377 grad(E)=95.606 E(BOND)=282.239 E(ANGL)=412.165 | | E(IMPR)=126.283 E(VDW )=16.769 E(CDIH)=38.504 E(NOE )=17.417 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1714.614 E(kin)=808.970 temperature=1008.902 | | Etotal =905.645 grad(E)=98.572 E(BOND)=283.415 E(ANGL)=444.057 | | E(IMPR)=113.326 E(VDW )=18.239 E(CDIH)=33.406 E(NOE )=13.202 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1725.620 E(kin)=772.009 temperature=962.807 | | Etotal =953.611 grad(E)=99.295 E(BOND)=339.330 E(ANGL)=426.719 | | E(IMPR)=124.057 E(VDW )=17.600 E(CDIH)=28.877 E(NOE )=17.028 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1709.551 E(kin)=810.841 temperature=1011.236 | | Etotal =898.710 grad(E)=97.976 E(BOND)=301.667 E(ANGL)=418.956 | | E(IMPR)=116.794 E(VDW )=16.598 E(CDIH)=26.097 E(NOE )=18.597 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1723.184 E(kin)=836.125 temperature=1042.769 | | Etotal =887.059 grad(E)=100.260 E(BOND)=305.362 E(ANGL)=409.295 | | E(IMPR)=106.082 E(VDW )=15.965 E(CDIH)=30.185 E(NOE )=20.170 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1698.406 E(kin)=826.701 temperature=1031.016 | | Etotal =871.705 grad(E)=98.368 E(BOND)=267.554 E(ANGL)=428.295 | | E(IMPR)=102.247 E(VDW )=17.266 E(CDIH)=41.645 E(NOE )=14.697 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1716.495 E(kin)=821.895 temperature=1025.022 | | Etotal =894.600 grad(E)=95.535 E(BOND)=322.285 E(ANGL)=363.773 | | E(IMPR)=132.863 E(VDW )=17.571 E(CDIH)=42.474 E(NOE )=15.635 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1718.906 E(kin)=815.884 temperature=1017.525 | | Etotal =903.023 grad(E)=99.515 E(BOND)=277.131 E(ANGL)=440.198 | | E(IMPR)=116.642 E(VDW )=16.331 E(CDIH)=32.949 E(NOE )=19.772 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1708.047 E(kin)=769.023 temperature=959.083 | | Etotal =939.024 grad(E)=98.823 E(BOND)=323.772 E(ANGL)=422.897 | | E(IMPR)=124.763 E(VDW )=15.823 E(CDIH)=30.910 E(NOE )=20.860 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1704.656 E(kin)=780.482 temperature=973.374 | | Etotal =924.174 grad(E)=98.589 E(BOND)=273.403 E(ANGL)=449.618 | | E(IMPR)=124.693 E(VDW )=17.306 E(CDIH)=35.105 E(NOE )=24.049 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1713.506 E(kin)=778.947 temperature=971.459 | | Etotal =934.559 grad(E)=99.206 E(BOND)=285.286 E(ANGL)=444.713 | | E(IMPR)=128.537 E(VDW )=17.516 E(CDIH)=41.058 E(NOE )=17.450 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1726.780 E(kin)=778.369 temperature=970.739 | | Etotal =948.411 grad(E)=101.184 E(BOND)=319.415 E(ANGL)=442.105 | | E(IMPR)=108.289 E(VDW )=16.846 E(CDIH)=39.977 E(NOE )=21.779 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1725.978 E(kin)=781.448 temperature=974.579 | | Etotal =944.531 grad(E)=100.165 E(BOND)=292.441 E(ANGL)=447.282 | | E(IMPR)=121.852 E(VDW )=16.524 E(CDIH)=42.661 E(NOE )=23.770 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1718.197 E(kin)=826.331 temperature=1030.555 | | Etotal =891.865 grad(E)=98.729 E(BOND)=285.559 E(ANGL)=418.453 | | E(IMPR)=113.553 E(VDW )=16.746 E(CDIH)=42.172 E(NOE )=15.383 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1704.662 E(kin)=806.260 temperature=1005.522 | | Etotal =898.403 grad(E)=97.127 E(BOND)=296.397 E(ANGL)=415.890 | | E(IMPR)=118.586 E(VDW )=15.717 E(CDIH)=37.877 E(NOE )=13.935 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1722.983 E(kin)=770.837 temperature=961.346 | | Etotal =952.146 grad(E)=103.707 E(BOND)=313.237 E(ANGL)=433.747 | | E(IMPR)=143.286 E(VDW )=15.542 E(CDIH)=34.139 E(NOE )=12.194 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1699.824 E(kin)=822.481 temperature=1025.753 | | Etotal =877.342 grad(E)=99.711 E(BOND)=289.380 E(ANGL)=401.709 | | E(IMPR)=121.628 E(VDW )=15.720 E(CDIH)=33.088 E(NOE )=15.816 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1729.351 E(kin)=794.869 temperature=991.317 | | Etotal =934.482 grad(E)=103.439 E(BOND)=296.654 E(ANGL)=431.950 | | E(IMPR)=135.127 E(VDW )=16.218 E(CDIH)=30.424 E(NOE )=24.109 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1694.789 E(kin)=801.133 temperature=999.129 | | Etotal =893.656 grad(E)=98.008 E(BOND)=289.120 E(ANGL)=428.795 | | E(IMPR)=117.536 E(VDW )=15.559 E(CDIH)=30.600 E(NOE )=12.047 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1699.024 E(kin)=868.119 temperature=1082.670 | | Etotal =830.905 grad(E)=96.080 E(BOND)=300.855 E(ANGL)=371.885 | | E(IMPR)=94.575 E(VDW )=16.124 E(CDIH)=36.939 E(NOE )=10.527 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1711.635 E(kin)=801.027 temperature=998.997 | | Etotal =910.608 grad(E)=100.528 E(BOND)=350.545 E(ANGL)=397.478 | | E(IMPR)=99.276 E(VDW )=16.225 E(CDIH)=36.652 E(NOE )=10.433 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1700.625 E(kin)=797.597 temperature=994.719 | | Etotal =903.028 grad(E)=100.160 E(BOND)=306.336 E(ANGL)=380.631 | | E(IMPR)=127.279 E(VDW )=16.746 E(CDIH)=39.002 E(NOE )=33.034 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1718.429 E(kin)=753.595 temperature=939.842 | | Etotal =964.834 grad(E)=101.171 E(BOND)=300.457 E(ANGL)=485.445 | | E(IMPR)=115.313 E(VDW )=17.883 E(CDIH)=31.110 E(NOE )=14.626 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1711.385 E(kin)=749.199 temperature=934.360 | | Etotal =962.186 grad(E)=104.680 E(BOND)=341.713 E(ANGL)=415.739 | | E(IMPR)=139.427 E(VDW )=19.039 E(CDIH)=33.666 E(NOE )=12.603 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1725.865 E(kin)=789.047 temperature=984.056 | | Etotal =936.818 grad(E)=102.882 E(BOND)=310.891 E(ANGL)=431.849 | | E(IMPR)=131.851 E(VDW )=19.807 E(CDIH)=25.755 E(NOE )=16.664 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1709.637 E(kin)=784.650 temperature=978.572 | | Etotal =924.987 grad(E)=101.183 E(BOND)=320.102 E(ANGL)=438.864 | | E(IMPR)=105.881 E(VDW )=21.304 E(CDIH)=24.618 E(NOE )=14.218 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1721.064 E(kin)=773.235 temperature=964.336 | | Etotal =947.829 grad(E)=102.297 E(BOND)=342.953 E(ANGL)=429.483 | | E(IMPR)=95.763 E(VDW )=21.879 E(CDIH)=21.843 E(NOE )=35.908 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1713.019 E(kin)=763.791 temperature=952.558 | | Etotal =949.228 grad(E)=100.036 E(BOND)=336.559 E(ANGL)=435.569 | | E(IMPR)=103.862 E(VDW )=20.372 E(CDIH)=20.947 E(NOE )=31.919 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1726.500 E(kin)=769.096 temperature=959.174 | | Etotal =957.403 grad(E)=100.593 E(BOND)=290.251 E(ANGL)=476.334 | | E(IMPR)=113.337 E(VDW )=19.958 E(CDIH)=30.786 E(NOE )=26.737 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1727.282 E(kin)=849.155 temperature=1059.020 | | Etotal =878.126 grad(E)=96.168 E(BOND)=309.165 E(ANGL)=390.004 | | E(IMPR)=108.299 E(VDW )=19.246 E(CDIH)=27.394 E(NOE )=24.018 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1696.676 E(kin)=803.793 temperature=1002.447 | | Etotal =892.882 grad(E)=98.487 E(BOND)=284.075 E(ANGL)=416.366 | | E(IMPR)=120.012 E(VDW )=17.600 E(CDIH)=26.638 E(NOE )=28.190 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1705.155 E(kin)=776.580 temperature=968.508 | | Etotal =928.575 grad(E)=102.362 E(BOND)=294.836 E(ANGL)=444.346 | | E(IMPR)=125.989 E(VDW )=15.508 E(CDIH)=31.769 E(NOE )=16.127 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1697.363 E(kin)=811.572 temperature=1012.148 | | Etotal =885.790 grad(E)=94.942 E(BOND)=289.977 E(ANGL)=407.972 | | E(IMPR)=115.336 E(VDW )=15.045 E(CDIH)=33.519 E(NOE )=23.940 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1735.433 E(kin)=851.476 temperature=1061.913 | | Etotal =883.958 grad(E)=95.571 E(BOND)=276.315 E(ANGL)=417.683 | | E(IMPR)=108.662 E(VDW )=14.935 E(CDIH)=31.992 E(NOE )=34.371 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1716.167 E(kin)=899.038 temperature=1121.230 | | Etotal =817.129 grad(E)=95.218 E(BOND)=231.625 E(ANGL)=404.521 | | E(IMPR)=104.515 E(VDW )=15.353 E(CDIH)=36.096 E(NOE )=25.019 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1724.589 E(kin)=793.790 temperature=989.971 | | Etotal =930.799 grad(E)=101.227 E(BOND)=318.928 E(ANGL)=446.927 | | E(IMPR)=98.796 E(VDW )=15.827 E(CDIH)=32.863 E(NOE )=17.459 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1732.966 E(kin)=799.104 temperature=996.598 | | Etotal =933.862 grad(E)=105.086 E(BOND)=334.291 E(ANGL)=412.662 | | E(IMPR)=107.017 E(VDW )=16.149 E(CDIH)=37.687 E(NOE )=26.055 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1725.227 E(kin)=829.595 temperature=1034.625 | | Etotal =895.632 grad(E)=101.315 E(BOND)=323.261 E(ANGL)=396.697 | | E(IMPR)=103.443 E(VDW )=18.113 E(CDIH)=36.192 E(NOE )=17.927 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1729.552 E(kin)=807.464 temperature=1007.025 | | Etotal =922.088 grad(E)=101.459 E(BOND)=320.930 E(ANGL)=428.280 | | E(IMPR)=104.655 E(VDW )=17.633 E(CDIH)=31.094 E(NOE )=19.496 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1706.341 E(kin)=812.212 temperature=1012.946 | | Etotal =894.129 grad(E)=97.164 E(BOND)=307.650 E(ANGL)=418.011 | | E(IMPR)=92.849 E(VDW )=16.857 E(CDIH)=38.239 E(NOE )=20.523 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3195.597 E(kin)=781.448 temperature=974.579 | | Etotal =2414.149 grad(E)=113.162 E(BOND)=298.748 E(ANGL)=461.788 | | E(IMPR)=111.331 E(VDW )=10.709 E(CDIH)=1517.617 E(NOE )=13.956 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1550.434 E(kin)=738.116 temperature=920.537 | | Etotal =812.319 grad(E)=75.414 E(BOND)=206.683 E(ANGL)=320.140 | | E(IMPR)=90.991 E(VDW )=12.863 E(CDIH)=111.172 E(NOE )=70.469 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968986 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1554.814 E(kin)=738.116 temperature=920.537 | | Etotal =816.698 grad(E)=75.413 E(BOND)=206.683 E(ANGL)=320.140 | | E(IMPR)=90.991 E(VDW )=17.243 E(CDIH)=111.172 E(NOE )=70.469 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1497.408 E(kin)=720.642 temperature=898.745 | | Etotal =776.766 grad(E)=71.390 E(BOND)=209.360 E(ANGL)=336.105 | | E(IMPR)=88.704 E(VDW )=16.056 E(CDIH)=30.013 E(NOE )=96.528 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998605 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1502.963 E(kin)=720.642 temperature=898.745 | | Etotal =782.322 grad(E)=71.392 E(BOND)=209.360 E(ANGL)=336.105 | | E(IMPR)=88.704 E(VDW )=21.611 E(CDIH)=30.013 E(NOE )=96.528 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1379.583 E(kin)=678.880 temperature=846.661 | | Etotal =700.703 grad(E)=72.258 E(BOND)=175.318 E(ANGL)=334.617 | | E(IMPR)=60.894 E(VDW )=28.121 E(CDIH)=34.564 E(NOE )=67.188 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996072 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1389.436 E(kin)=678.880 temperature=846.661 | | Etotal =710.556 grad(E)=72.262 E(BOND)=175.318 E(ANGL)=334.617 | | E(IMPR)=60.894 E(VDW )=37.974 E(CDIH)=34.564 E(NOE )=67.188 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1358.524 E(kin)=650.527 temperature=811.302 | | Etotal =707.997 grad(E)=73.385 E(BOND)=169.271 E(ANGL)=334.961 | | E(IMPR)=74.615 E(VDW )=24.916 E(CDIH)=22.768 E(NOE )=81.466 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01413 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1366.662 E(kin)=650.527 temperature=811.302 | | Etotal =716.135 grad(E)=73.388 E(BOND)=169.271 E(ANGL)=334.961 | | E(IMPR)=74.615 E(VDW )=33.054 E(CDIH)=22.768 E(NOE )=81.466 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1290.574 E(kin)=589.499 temperature=735.191 | | Etotal =701.075 grad(E)=73.839 E(BOND)=197.927 E(ANGL)=298.809 | | E(IMPR)=85.132 E(VDW )=21.789 E(CDIH)=30.465 E(NOE )=66.953 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980254 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1297.152 E(kin)=589.499 temperature=735.191 | | Etotal =707.652 grad(E)=73.848 E(BOND)=197.927 E(ANGL)=298.809 | | E(IMPR)=85.132 E(VDW )=28.366 E(CDIH)=30.465 E(NOE )=66.953 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1219.679 E(kin)=557.554 temperature=695.350 | | Etotal =662.125 grad(E)=74.205 E(BOND)=177.471 E(ANGL)=295.615 | | E(IMPR)=69.862 E(VDW )=27.976 E(CDIH)=30.154 E(NOE )=61.047 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993357 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1228.158 E(kin)=557.554 temperature=695.350 | | Etotal =670.604 grad(E)=74.208 E(BOND)=177.471 E(ANGL)=295.615 | | E(IMPR)=69.862 E(VDW )=36.455 E(CDIH)=30.154 E(NOE )=61.047 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1170.152 E(kin)=516.313 temperature=643.917 | | Etotal =653.839 grad(E)=69.433 E(BOND)=165.756 E(ANGL)=258.042 | | E(IMPR)=81.282 E(VDW )=26.292 E(CDIH)=18.441 E(NOE )=104.026 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990642 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1177.790 E(kin)=516.313 temperature=643.917 | | Etotal =661.477 grad(E)=69.441 E(BOND)=165.756 E(ANGL)=258.042 | | E(IMPR)=81.282 E(VDW )=33.930 E(CDIH)=18.441 E(NOE )=104.026 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1052.644 E(kin)=486.810 temperature=607.122 | | Etotal =565.834 grad(E)=68.077 E(BOND)=150.276 E(ANGL)=250.524 | | E(IMPR)=57.925 E(VDW )=23.185 E(CDIH)=26.541 E(NOE )=57.383 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01187 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1058.352 E(kin)=486.810 temperature=607.122 | | Etotal =571.542 grad(E)=68.082 E(BOND)=150.276 E(ANGL)=250.524 | | E(IMPR)=57.925 E(VDW )=28.893 E(CDIH)=26.541 E(NOE )=57.383 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=998.392 E(kin)=402.646 temperature=502.157 | | Etotal =595.747 grad(E)=69.874 E(BOND)=153.247 E(ANGL)=232.415 | | E(IMPR)=69.385 E(VDW )=25.161 E(CDIH)=21.322 E(NOE )=94.217 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.913013 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1004.298 E(kin)=402.646 temperature=502.157 | | Etotal =601.652 grad(E)=69.875 E(BOND)=153.247 E(ANGL)=232.415 | | E(IMPR)=69.385 E(VDW )=31.066 E(CDIH)=21.322 E(NOE )=94.217 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=936.027 E(kin)=394.057 temperature=491.446 | | Etotal =541.971 grad(E)=66.917 E(BOND)=150.101 E(ANGL)=212.616 | | E(IMPR)=54.434 E(VDW )=33.651 E(CDIH)=17.772 E(NOE )=73.397 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982891 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=944.140 E(kin)=394.057 temperature=491.446 | | Etotal =550.083 grad(E)=66.926 E(BOND)=150.101 E(ANGL)=212.616 | | E(IMPR)=54.434 E(VDW )=41.764 E(CDIH)=17.772 E(NOE )=73.397 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=843.576 E(kin)=344.294 temperature=429.385 | | Etotal =499.282 grad(E)=63.390 E(BOND)=129.132 E(ANGL)=203.483 | | E(IMPR)=48.253 E(VDW )=31.546 E(CDIH)=14.209 E(NOE )=72.658 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.954188 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=850.257 E(kin)=344.294 temperature=429.385 | | Etotal =505.963 grad(E)=63.413 E(BOND)=129.132 E(ANGL)=203.483 | | E(IMPR)=48.253 E(VDW )=38.227 E(CDIH)=14.209 E(NOE )=72.658 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=758.340 E(kin)=324.882 temperature=405.175 | | Etotal =433.457 grad(E)=56.536 E(BOND)=103.420 E(ANGL)=182.444 | | E(IMPR)=36.129 E(VDW )=28.937 E(CDIH)=8.011 E(NOE )=74.516 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01294 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=763.705 E(kin)=324.882 temperature=405.175 | | Etotal =438.822 grad(E)=56.562 E(BOND)=103.420 E(ANGL)=182.444 | | E(IMPR)=36.129 E(VDW )=34.302 E(CDIH)=8.011 E(NOE )=74.516 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=686.247 E(kin)=282.922 temperature=352.845 | | Etotal =403.325 grad(E)=57.183 E(BOND)=100.612 E(ANGL)=153.380 | | E(IMPR)=32.586 E(VDW )=32.426 E(CDIH)=29.980 E(NOE )=54.342 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00813 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=692.379 E(kin)=282.922 temperature=352.845 | | Etotal =409.457 grad(E)=57.199 E(BOND)=100.612 E(ANGL)=153.380 | | E(IMPR)=32.586 E(VDW )=38.558 E(CDIH)=29.980 E(NOE )=54.342 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=614.793 E(kin)=231.581 temperature=288.816 | | Etotal =383.211 grad(E)=55.126 E(BOND)=83.199 E(ANGL)=156.674 | | E(IMPR)=40.934 E(VDW )=22.076 E(CDIH)=11.053 E(NOE )=69.275 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962718 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=616.690 E(kin)=231.581 temperature=288.816 | | Etotal =385.109 grad(E)=55.149 E(BOND)=83.199 E(ANGL)=156.674 | | E(IMPR)=40.934 E(VDW )=23.974 E(CDIH)=11.053 E(NOE )=69.275 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=519.757 E(kin)=201.428 temperature=251.210 | | Etotal =318.328 grad(E)=50.034 E(BOND)=82.428 E(ANGL)=113.602 | | E(IMPR)=27.364 E(VDW )=19.369 E(CDIH)=14.064 E(NOE )=61.501 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00484 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=520.603 E(kin)=201.428 temperature=251.210 | | Etotal =319.175 grad(E)=50.058 E(BOND)=82.428 E(ANGL)=113.602 | | E(IMPR)=27.364 E(VDW )=20.216 E(CDIH)=14.064 E(NOE )=61.501 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=442.659 E(kin)=159.462 temperature=198.872 | | Etotal =283.198 grad(E)=43.749 E(BOND)=62.139 E(ANGL)=100.108 | | E(IMPR)=17.574 E(VDW )=11.865 E(CDIH)=15.471 E(NOE )=76.041 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994359 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=441.708 E(kin)=159.462 temperature=198.872 | | Etotal =282.247 grad(E)=43.753 E(BOND)=62.139 E(ANGL)=100.108 | | E(IMPR)=17.574 E(VDW )=10.914 E(CDIH)=15.471 E(NOE )=76.041 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=352.985 E(kin)=119.771 temperature=149.372 | | Etotal =233.214 grad(E)=38.568 E(BOND)=41.836 E(ANGL)=92.282 | | E(IMPR)=14.820 E(VDW )=4.939 E(CDIH)=10.461 E(NOE )=68.875 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995815 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=351.814 E(kin)=119.771 temperature=149.372 | | Etotal =232.043 grad(E)=38.596 E(BOND)=41.836 E(ANGL)=92.282 | | E(IMPR)=14.820 E(VDW )=3.768 E(CDIH)=10.461 E(NOE )=68.875 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=273.372 E(kin)=81.868 temperature=102.101 | | Etotal =191.505 grad(E)=32.978 E(BOND)=35.890 E(ANGL)=57.803 | | E(IMPR)=13.888 E(VDW )=3.416 E(CDIH)=9.872 E(NOE )=70.636 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02101 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =146.238 grad(E)=2.786 E(BOND)=6.523 E(ANGL)=25.940 | | E(IMPR)=3.988 E(VDW )=29.484 E(CDIH)=10.159 E(NOE )=70.144 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =142.198 grad(E)=1.110 E(BOND)=5.837 E(ANGL)=24.805 | | E(IMPR)=3.758 E(VDW )=26.638 E(CDIH)=10.381 E(NOE )=70.779 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =140.115 grad(E)=1.365 E(BOND)=6.095 E(ANGL)=24.490 | | E(IMPR)=3.587 E(VDW )=25.620 E(CDIH)=10.394 E(NOE )=69.929 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =138.403 grad(E)=1.235 E(BOND)=6.089 E(ANGL)=24.615 | | E(IMPR)=3.349 E(VDW )=24.442 E(CDIH)=10.549 E(NOE )=69.359 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =137.089 grad(E)=1.172 E(BOND)=5.827 E(ANGL)=23.337 | | E(IMPR)=3.252 E(VDW )=24.324 E(CDIH)=10.742 E(NOE )=69.607 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =135.967 grad(E)=1.244 E(BOND)=5.790 E(ANGL)=23.183 | | E(IMPR)=3.121 E(VDW )=23.572 E(CDIH)=10.654 E(NOE )=69.645 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =134.852 grad(E)=1.186 E(BOND)=5.682 E(ANGL)=23.843 | | E(IMPR)=3.275 E(VDW )=22.022 E(CDIH)=10.420 E(NOE )=69.609 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =133.327 grad(E)=0.907 E(BOND)=6.005 E(ANGL)=23.930 | | E(IMPR)=3.207 E(VDW )=19.936 E(CDIH)=10.729 E(NOE )=69.519 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =132.156 grad(E)=1.131 E(BOND)=5.517 E(ANGL)=23.208 | | E(IMPR)=3.008 E(VDW )=19.627 E(CDIH)=10.657 E(NOE )=70.139 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =131.308 grad(E)=0.945 E(BOND)=5.324 E(ANGL)=22.913 | | E(IMPR)=2.906 E(VDW )=19.496 E(CDIH)=10.513 E(NOE )=70.156 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =130.647 grad(E)=0.813 E(BOND)=5.299 E(ANGL)=22.811 | | E(IMPR)=2.974 E(VDW )=19.666 E(CDIH)=10.236 E(NOE )=69.661 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =130.121 grad(E)=0.711 E(BOND)=5.363 E(ANGL)=22.707 | | E(IMPR)=2.937 E(VDW )=19.562 E(CDIH)=10.147 E(NOE )=69.406 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =129.741 grad(E)=0.625 E(BOND)=5.224 E(ANGL)=22.557 | | E(IMPR)=2.884 E(VDW )=19.708 E(CDIH)=10.259 E(NOE )=69.110 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =129.301 grad(E)=0.829 E(BOND)=5.387 E(ANGL)=23.160 | | E(IMPR)=2.894 E(VDW )=19.191 E(CDIH)=10.383 E(NOE )=68.285 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =128.859 grad(E)=0.746 E(BOND)=5.706 E(ANGL)=23.262 | | E(IMPR)=2.929 E(VDW )=18.804 E(CDIH)=10.691 E(NOE )=67.468 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =128.296 grad(E)=0.732 E(BOND)=5.463 E(ANGL)=22.756 | | E(IMPR)=2.964 E(VDW )=18.678 E(CDIH)=11.072 E(NOE )=67.363 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =127.844 grad(E)=0.801 E(BOND)=5.364 E(ANGL)=22.452 | | E(IMPR)=2.907 E(VDW )=18.437 E(CDIH)=11.398 E(NOE )=67.286 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =127.280 grad(E)=0.564 E(BOND)=5.221 E(ANGL)=22.281 | | E(IMPR)=2.890 E(VDW )=18.362 E(CDIH)=11.800 E(NOE )=66.726 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =126.919 grad(E)=0.582 E(BOND)=5.174 E(ANGL)=22.681 | | E(IMPR)=2.895 E(VDW )=18.039 E(CDIH)=11.966 E(NOE )=66.164 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =126.537 grad(E)=0.591 E(BOND)=5.094 E(ANGL)=22.583 | | E(IMPR)=2.917 E(VDW )=18.065 E(CDIH)=12.119 E(NOE )=65.758 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =126.270 grad(E)=0.681 E(BOND)=5.125 E(ANGL)=22.750 | | E(IMPR)=2.923 E(VDW )=17.910 E(CDIH)=12.309 E(NOE )=65.254 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =125.808 grad(E)=0.835 E(BOND)=5.201 E(ANGL)=22.629 | | E(IMPR)=2.922 E(VDW )=17.815 E(CDIH)=12.591 E(NOE )=64.649 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =125.405 grad(E)=0.662 E(BOND)=5.123 E(ANGL)=22.596 | | E(IMPR)=3.004 E(VDW )=17.625 E(CDIH)=12.675 E(NOE )=64.382 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =125.206 grad(E)=0.370 E(BOND)=5.109 E(ANGL)=22.693 | | E(IMPR)=2.999 E(VDW )=17.372 E(CDIH)=12.823 E(NOE )=64.210 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =125.006 grad(E)=0.515 E(BOND)=5.235 E(ANGL)=22.584 | | E(IMPR)=2.943 E(VDW )=17.236 E(CDIH)=12.787 E(NOE )=64.220 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =124.735 grad(E)=0.446 E(BOND)=5.105 E(ANGL)=22.576 | | E(IMPR)=2.982 E(VDW )=16.877 E(CDIH)=12.786 E(NOE )=64.409 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =124.541 grad(E)=0.461 E(BOND)=4.977 E(ANGL)=22.271 | | E(IMPR)=2.919 E(VDW )=16.930 E(CDIH)=12.567 E(NOE )=64.877 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =124.376 grad(E)=0.444 E(BOND)=5.045 E(ANGL)=22.126 | | E(IMPR)=2.904 E(VDW )=16.908 E(CDIH)=12.328 E(NOE )=65.065 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =124.240 grad(E)=0.373 E(BOND)=5.054 E(ANGL)=22.262 | | E(IMPR)=2.886 E(VDW )=16.799 E(CDIH)=12.068 E(NOE )=65.170 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =124.108 grad(E)=0.315 E(BOND)=4.984 E(ANGL)=22.256 | | E(IMPR)=2.902 E(VDW )=16.802 E(CDIH)=11.940 E(NOE )=65.224 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =123.972 grad(E)=0.402 E(BOND)=4.951 E(ANGL)=22.251 | | E(IMPR)=2.924 E(VDW )=16.671 E(CDIH)=11.989 E(NOE )=65.185 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =123.861 grad(E)=0.296 E(BOND)=4.979 E(ANGL)=22.285 | | E(IMPR)=2.954 E(VDW )=16.582 E(CDIH)=12.085 E(NOE )=64.976 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =123.754 grad(E)=0.435 E(BOND)=4.970 E(ANGL)=22.225 | | E(IMPR)=2.973 E(VDW )=16.574 E(CDIH)=12.131 E(NOE )=64.881 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =123.622 grad(E)=0.452 E(BOND)=4.977 E(ANGL)=22.048 | | E(IMPR)=2.943 E(VDW )=16.492 E(CDIH)=12.194 E(NOE )=64.969 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =123.546 grad(E)=0.283 E(BOND)=4.984 E(ANGL)=21.967 | | E(IMPR)=2.922 E(VDW )=16.392 E(CDIH)=12.221 E(NOE )=65.060 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =123.469 grad(E)=0.337 E(BOND)=4.961 E(ANGL)=22.091 | | E(IMPR)=2.915 E(VDW )=16.309 E(CDIH)=12.202 E(NOE )=64.990 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =123.339 grad(E)=0.442 E(BOND)=4.927 E(ANGL)=22.197 | | E(IMPR)=2.882 E(VDW )=16.118 E(CDIH)=12.233 E(NOE )=64.983 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =123.212 grad(E)=0.421 E(BOND)=4.855 E(ANGL)=21.988 | | E(IMPR)=2.906 E(VDW )=16.162 E(CDIH)=12.212 E(NOE )=65.089 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =123.041 grad(E)=0.436 E(BOND)=4.907 E(ANGL)=21.920 | | E(IMPR)=2.869 E(VDW )=16.243 E(CDIH)=12.215 E(NOE )=64.888 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =122.898 grad(E)=0.261 E(BOND)=4.957 E(ANGL)=21.788 | | E(IMPR)=2.925 E(VDW )=16.366 E(CDIH)=12.322 E(NOE )=64.539 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.099 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.099 E(NOE)= 42.459 NOEPRI: RMS diff. = 0.088, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.088, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.882157E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.197 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.868 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.578 Energy= 0.038 C= 1.000 Equil= -31.762 Delta= -11.184 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.903 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.90299 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.426904E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.537 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.537042 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.366 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.366485 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_73.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_73.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 74.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 589145948. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.03822 0.11967 0.17712 ang. mom. [amu A/ps] : 19374.16346 -43530.74159 28616.40003 kin. ener. [Kcal/mol] : 1.51584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1593.552 E(kin)=814.024 temperature=1015.206 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1988.042 E(kin)=849.146 temperature=1059.008 | | Etotal =1138.896 grad(E)=58.028 E(BOND)=223.134 E(ANGL)=363.343 | | E(IMPR)=88.210 E(VDW )=10.873 E(CDIH)=145.159 E(NOE )=308.177 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1890.490 E(kin)=779.620 temperature=972.299 | | Etotal =1110.870 grad(E)=59.297 E(BOND)=242.336 E(ANGL)=359.094 | | E(IMPR)=101.559 E(VDW )=13.215 E(CDIH)=116.827 E(NOE )=277.838 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1834.325 E(kin)=835.847 temperature=1042.422 | | Etotal =998.478 grad(E)=58.487 E(BOND)=190.124 E(ANGL)=396.478 | | E(IMPR)=104.733 E(VDW )=13.397 E(CDIH)=111.380 E(NOE )=182.366 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1776.838 E(kin)=843.606 temperature=1052.098 | | Etotal =933.232 grad(E)=54.563 E(BOND)=172.877 E(ANGL)=359.414 | | E(IMPR)=102.619 E(VDW )=14.735 E(CDIH)=101.804 E(NOE )=181.784 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1680.925 E(kin)=804.112 temperature=1002.844 | | Etotal =876.812 grad(E)=56.452 E(BOND)=202.756 E(ANGL)=318.133 | | E(IMPR)=67.806 E(VDW )=16.655 E(CDIH)=97.257 E(NOE )=174.203 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1683.487 E(kin)=768.911 temperature=958.943 | | Etotal =914.576 grad(E)=54.685 E(BOND)=191.340 E(ANGL)=345.083 | | E(IMPR)=95.853 E(VDW )=20.420 E(CDIH)=113.372 E(NOE )=148.507 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1677.138 E(kin)=826.202 temperature=1030.394 | | Etotal =850.936 grad(E)=53.727 E(BOND)=165.350 E(ANGL)=368.596 | | E(IMPR)=81.154 E(VDW )=19.430 E(CDIH)=72.636 E(NOE )=143.769 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1609.426 E(kin)=836.436 temperature=1043.157 | | Etotal =772.990 grad(E)=54.741 E(BOND)=195.756 E(ANGL)=329.951 | | E(IMPR)=106.451 E(VDW )=16.388 E(CDIH)=44.472 E(NOE )=79.970 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1500.267 E(kin)=790.169 temperature=985.455 | | Etotal =710.098 grad(E)=54.155 E(BOND)=171.034 E(ANGL)=332.465 | | E(IMPR)=61.830 E(VDW )=15.210 E(CDIH)=48.220 E(NOE )=81.340 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1502.926 E(kin)=799.828 temperature=997.501 | | Etotal =703.098 grad(E)=52.114 E(BOND)=174.037 E(ANGL)=302.651 | | E(IMPR)=68.351 E(VDW )=16.574 E(CDIH)=55.871 E(NOE )=85.615 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1529.018 E(kin)=829.244 temperature=1034.187 | | Etotal =699.774 grad(E)=50.518 E(BOND)=164.872 E(ANGL)=293.914 | | E(IMPR)=68.560 E(VDW )=17.738 E(CDIH)=46.356 E(NOE )=108.335 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1479.613 E(kin)=804.203 temperature=1002.958 | | Etotal =675.410 grad(E)=51.141 E(BOND)=177.984 E(ANGL)=287.081 | | E(IMPR)=78.355 E(VDW )=18.696 E(CDIH)=44.861 E(NOE )=68.433 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1490.976 E(kin)=802.449 temperature=1000.771 | | Etotal =688.527 grad(E)=52.230 E(BOND)=150.366 E(ANGL)=320.283 | | E(IMPR)=78.116 E(VDW )=19.670 E(CDIH)=45.850 E(NOE )=74.243 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1540.011 E(kin)=784.196 temperature=978.006 | | Etotal =755.815 grad(E)=55.162 E(BOND)=172.859 E(ANGL)=345.857 | | E(IMPR)=82.137 E(VDW )=24.584 E(CDIH)=32.307 E(NOE )=98.070 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1549.170 E(kin)=785.419 temperature=979.531 | | Etotal =763.750 grad(E)=54.777 E(BOND)=186.833 E(ANGL)=335.650 | | E(IMPR)=112.723 E(VDW )=34.141 E(CDIH)=28.210 E(NOE )=66.193 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1553.080 E(kin)=775.411 temperature=967.050 | | Etotal =777.669 grad(E)=54.535 E(BOND)=197.017 E(ANGL)=357.394 | | E(IMPR)=112.710 E(VDW )=38.630 E(CDIH)=24.580 E(NOE )=47.338 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1570.921 E(kin)=770.039 temperature=960.350 | | Etotal =800.882 grad(E)=54.841 E(BOND)=213.587 E(ANGL)=368.547 | | E(IMPR)=123.550 E(VDW )=36.995 E(CDIH)=35.703 E(NOE )=22.500 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1540.592 E(kin)=760.278 temperature=948.176 | | Etotal =780.315 grad(E)=54.680 E(BOND)=173.165 E(ANGL)=378.147 | | E(IMPR)=118.228 E(VDW )=37.322 E(CDIH)=47.409 E(NOE )=26.044 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1589.297 E(kin)=803.625 temperature=1002.237 | | Etotal =785.672 grad(E)=53.673 E(BOND)=189.666 E(ANGL)=391.894 | | E(IMPR)=112.106 E(VDW )=39.568 E(CDIH)=35.391 E(NOE )=17.047 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1601.581 E(kin)=767.802 temperature=957.560 | | Etotal =833.779 grad(E)=54.458 E(BOND)=183.922 E(ANGL)=435.653 | | E(IMPR)=91.200 E(VDW )=41.196 E(CDIH)=57.554 E(NOE )=24.253 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1557.096 E(kin)=798.725 temperature=996.126 | | Etotal =758.371 grad(E)=55.180 E(BOND)=195.268 E(ANGL)=374.156 | | E(IMPR)=78.248 E(VDW )=39.598 E(CDIH)=56.539 E(NOE )=14.562 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1543.909 E(kin)=805.512 temperature=1004.590 | | Etotal =738.397 grad(E)=52.346 E(BOND)=168.824 E(ANGL)=355.452 | | E(IMPR)=95.420 E(VDW )=38.869 E(CDIH)=60.068 E(NOE )=19.762 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1569.850 E(kin)=841.971 temperature=1050.060 | | Etotal =727.879 grad(E)=51.843 E(BOND)=166.670 E(ANGL)=349.069 | | E(IMPR)=81.134 E(VDW )=40.763 E(CDIH)=64.456 E(NOE )=25.787 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1539.641 E(kin)=784.448 temperature=978.320 | | Etotal =755.193 grad(E)=51.027 E(BOND)=164.628 E(ANGL)=372.269 | | E(IMPR)=84.823 E(VDW )=37.457 E(CDIH)=76.638 E(NOE )=19.378 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1573.957 E(kin)=786.997 temperature=981.499 | | Etotal =786.960 grad(E)=54.018 E(BOND)=186.932 E(ANGL)=369.151 | | E(IMPR)=100.305 E(VDW )=31.382 E(CDIH)=78.715 E(NOE )=20.475 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1583.882 E(kin)=818.529 temperature=1020.824 | | Etotal =765.352 grad(E)=53.786 E(BOND)=179.200 E(ANGL)=375.561 | | E(IMPR)=80.109 E(VDW )=26.054 E(CDIH)=77.731 E(NOE )=26.696 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1539.344 E(kin)=806.086 temperature=1005.306 | | Etotal =733.258 grad(E)=53.249 E(BOND)=170.148 E(ANGL)=345.913 | | E(IMPR)=82.424 E(VDW )=20.683 E(CDIH)=76.536 E(NOE )=37.554 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1515.383 E(kin)=809.090 temperature=1009.052 | | Etotal =706.293 grad(E)=54.026 E(BOND)=189.720 E(ANGL)=317.735 | | E(IMPR)=73.466 E(VDW )=19.988 E(CDIH)=81.373 E(NOE )=24.010 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1559.164 E(kin)=782.194 temperature=975.510 | | Etotal =776.969 grad(E)=55.087 E(BOND)=179.526 E(ANGL)=350.015 | | E(IMPR)=102.825 E(VDW )=21.078 E(CDIH)=94.672 E(NOE )=28.852 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1579.860 E(kin)=844.763 temperature=1053.541 | | Etotal =735.098 grad(E)=55.045 E(BOND)=189.121 E(ANGL)=312.028 | | E(IMPR)=80.981 E(VDW )=20.724 E(CDIH)=95.858 E(NOE )=36.386 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1567.673 E(kin)=780.998 temperature=974.018 | | Etotal =786.675 grad(E)=54.400 E(BOND)=191.608 E(ANGL)=346.287 | | E(IMPR)=112.845 E(VDW )=18.398 E(CDIH)=85.671 E(NOE )=31.866 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1600.103 E(kin)=778.740 temperature=971.201 | | Etotal =821.363 grad(E)=56.850 E(BOND)=211.896 E(ANGL)=375.679 | | E(IMPR)=95.829 E(VDW )=17.223 E(CDIH)=79.943 E(NOE )=40.793 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1564.966 E(kin)=810.004 temperature=1010.192 | | Etotal =754.962 grad(E)=53.796 E(BOND)=196.752 E(ANGL)=348.638 | | E(IMPR)=83.638 E(VDW )=20.074 E(CDIH)=80.601 E(NOE )=25.259 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1530.104 E(kin)=778.772 temperature=971.242 | | Etotal =751.332 grad(E)=55.664 E(BOND)=211.164 E(ANGL)=332.039 | | E(IMPR)=117.459 E(VDW )=20.199 E(CDIH)=56.737 E(NOE )=13.735 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1540.248 E(kin)=778.368 temperature=970.738 | | Etotal =761.879 grad(E)=52.947 E(BOND)=213.746 E(ANGL)=353.328 | | E(IMPR)=100.235 E(VDW )=21.655 E(CDIH)=55.511 E(NOE )=17.404 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1545.916 E(kin)=761.380 temperature=949.551 | | Etotal =784.536 grad(E)=57.201 E(BOND)=211.036 E(ANGL)=373.371 | | E(IMPR)=106.227 E(VDW )=27.270 E(CDIH)=50.682 E(NOE )=15.950 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1610.369 E(kin)=801.158 temperature=999.160 | | Etotal =809.211 grad(E)=56.079 E(BOND)=188.011 E(ANGL)=380.226 | | E(IMPR)=103.324 E(VDW )=30.811 E(CDIH)=58.324 E(NOE )=48.514 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1615.042 E(kin)=796.126 temperature=992.884 | | Etotal =818.917 grad(E)=53.289 E(BOND)=202.147 E(ANGL)=379.836 | | E(IMPR)=90.238 E(VDW )=33.035 E(CDIH)=64.745 E(NOE )=48.916 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1600.780 E(kin)=850.462 temperature=1060.650 | | Etotal =750.318 grad(E)=53.315 E(BOND)=206.441 E(ANGL)=331.457 | | E(IMPR)=77.177 E(VDW )=30.819 E(CDIH)=58.401 E(NOE )=46.024 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1570.524 E(kin)=803.548 temperature=1002.141 | | Etotal =766.976 grad(E)=54.289 E(BOND)=194.242 E(ANGL)=364.049 | | E(IMPR)=70.772 E(VDW )=30.866 E(CDIH)=72.532 E(NOE )=34.515 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1585.347 E(kin)=795.811 temperature=992.491 | | Etotal =789.536 grad(E)=55.839 E(BOND)=183.575 E(ANGL)=393.191 | | E(IMPR)=79.569 E(VDW )=29.690 E(CDIH)=65.422 E(NOE )=38.088 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1597.920 E(kin)=792.615 temperature=988.505 | | Etotal =805.305 grad(E)=55.137 E(BOND)=198.532 E(ANGL)=371.367 | | E(IMPR)=92.465 E(VDW )=31.612 E(CDIH)=59.806 E(NOE )=51.523 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1630.299 E(kin)=802.962 temperature=1001.409 | | Etotal =827.337 grad(E)=56.692 E(BOND)=236.994 E(ANGL)=362.335 | | E(IMPR)=98.383 E(VDW )=33.171 E(CDIH)=45.030 E(NOE )=51.423 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1615.828 E(kin)=813.649 temperature=1014.738 | | Etotal =802.179 grad(E)=55.264 E(BOND)=205.227 E(ANGL)=362.409 | | E(IMPR)=74.696 E(VDW )=34.077 E(CDIH)=72.167 E(NOE )=53.604 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1608.123 E(kin)=818.532 temperature=1020.828 | | Etotal =789.591 grad(E)=54.159 E(BOND)=189.749 E(ANGL)=352.744 | | E(IMPR)=85.738 E(VDW )=34.267 E(CDIH)=78.405 E(NOE )=48.688 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1597.316 E(kin)=813.956 temperature=1015.120 | | Etotal =783.361 grad(E)=55.285 E(BOND)=210.406 E(ANGL)=341.907 | | E(IMPR)=100.243 E(VDW )=33.470 E(CDIH)=73.277 E(NOE )=24.057 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1539.311 E(kin)=825.373 temperature=1029.360 | | Etotal =713.938 grad(E)=54.795 E(BOND)=198.077 E(ANGL)=337.059 | | E(IMPR)=83.899 E(VDW )=27.700 E(CDIH)=50.388 E(NOE )=16.815 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1526.774 E(kin)=792.726 temperature=988.644 | | Etotal =734.048 grad(E)=56.303 E(BOND)=211.495 E(ANGL)=358.106 | | E(IMPR)=64.647 E(VDW )=27.663 E(CDIH)=56.562 E(NOE )=15.575 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1538.754 E(kin)=861.447 temperature=1074.350 | | Etotal =677.306 grad(E)=52.654 E(BOND)=181.632 E(ANGL)=325.148 | | E(IMPR)=72.414 E(VDW )=31.831 E(CDIH)=54.376 E(NOE )=11.904 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1611.291 E(kin)=775.931 temperature=967.698 | | Etotal =835.360 grad(E)=58.739 E(BOND)=232.873 E(ANGL)=387.708 | | E(IMPR)=70.744 E(VDW )=31.802 E(CDIH)=74.816 E(NOE )=37.418 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1563.802 E(kin)=833.076 temperature=1038.966 | | Etotal =730.726 grad(E)=55.497 E(BOND)=232.885 E(ANGL)=326.512 | | E(IMPR)=66.098 E(VDW )=28.015 E(CDIH)=54.756 E(NOE )=22.459 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1505.887 E(kin)=820.859 temperature=1023.730 | | Etotal =685.028 grad(E)=53.259 E(BOND)=160.239 E(ANGL)=361.263 | | E(IMPR)=72.545 E(VDW )=21.842 E(CDIH)=42.055 E(NOE )=27.085 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1511.881 E(kin)=799.322 temperature=996.871 | | Etotal =712.558 grad(E)=55.378 E(BOND)=200.160 E(ANGL)=351.879 | | E(IMPR)=69.447 E(VDW )=24.302 E(CDIH)=44.497 E(NOE )=22.274 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1577.538 E(kin)=777.662 temperature=969.857 | | Etotal =799.876 grad(E)=56.692 E(BOND)=211.840 E(ANGL)=395.051 | | E(IMPR)=80.486 E(VDW )=25.943 E(CDIH)=66.992 E(NOE )=19.563 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1622.604 E(kin)=827.547 temperature=1032.071 | | Etotal =795.057 grad(E)=57.767 E(BOND)=231.227 E(ANGL)=353.015 | | E(IMPR)=85.130 E(VDW )=29.701 E(CDIH)=80.021 E(NOE )=15.964 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1532.068 E(kin)=791.594 temperature=987.232 | | Etotal =740.475 grad(E)=57.752 E(BOND)=219.100 E(ANGL)=340.677 | | E(IMPR)=73.428 E(VDW )=31.117 E(CDIH)=59.465 E(NOE )=16.688 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1576.480 E(kin)=807.716 temperature=1007.338 | | Etotal =768.765 grad(E)=56.458 E(BOND)=203.607 E(ANGL)=372.682 | | E(IMPR)=86.100 E(VDW )=30.244 E(CDIH)=56.713 E(NOE )=19.420 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1606.344 E(kin)=819.226 temperature=1021.694 | | Etotal =787.118 grad(E)=57.591 E(BOND)=238.394 E(ANGL)=346.624 | | E(IMPR)=94.841 E(VDW )=28.657 E(CDIH)=58.716 E(NOE )=19.887 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1581.893 E(kin)=836.649 temperature=1043.423 | | Etotal =745.244 grad(E)=59.636 E(BOND)=225.128 E(ANGL)=339.032 | | E(IMPR)=80.413 E(VDW )=26.178 E(CDIH)=47.273 E(NOE )=27.220 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1584.790 E(kin)=788.656 temperature=983.568 | | Etotal =796.134 grad(E)=59.367 E(BOND)=227.225 E(ANGL)=384.417 | | E(IMPR)=80.412 E(VDW )=27.932 E(CDIH)=46.444 E(NOE )=29.704 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1552.636 E(kin)=821.966 temperature=1025.110 | | Etotal =730.670 grad(E)=58.807 E(BOND)=234.707 E(ANGL)=327.091 | | E(IMPR)=76.337 E(VDW )=31.404 E(CDIH)=41.656 E(NOE )=19.476 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1634.898 E(kin)=807.298 temperature=1006.817 | | Etotal =827.601 grad(E)=57.905 E(BOND)=230.277 E(ANGL)=392.546 | | E(IMPR)=86.472 E(VDW )=35.313 E(CDIH)=45.026 E(NOE )=37.967 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1615.896 E(kin)=795.601 temperature=992.229 | | Etotal =820.295 grad(E)=62.234 E(BOND)=226.233 E(ANGL)=390.295 | | E(IMPR)=84.154 E(VDW )=34.182 E(CDIH)=49.007 E(NOE )=36.425 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1580.901 E(kin)=826.560 temperature=1030.840 | | Etotal =754.341 grad(E)=59.117 E(BOND)=221.372 E(ANGL)=340.326 | | E(IMPR)=82.344 E(VDW )=34.191 E(CDIH)=44.500 E(NOE )=31.608 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1566.885 E(kin)=825.026 temperature=1028.927 | | Etotal =741.859 grad(E)=56.632 E(BOND)=220.345 E(ANGL)=363.697 | | E(IMPR)=62.870 E(VDW )=33.786 E(CDIH)=46.914 E(NOE )=14.246 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1571.574 E(kin)=817.645 temperature=1019.722 | | Etotal =753.929 grad(E)=55.914 E(BOND)=225.149 E(ANGL)=337.744 | | E(IMPR)=75.409 E(VDW )=31.299 E(CDIH)=57.369 E(NOE )=26.959 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1644.583 E(kin)=801.287 temperature=999.321 | | Etotal =843.296 grad(E)=61.514 E(BOND)=247.608 E(ANGL)=393.349 | | E(IMPR)=72.585 E(VDW )=31.756 E(CDIH)=64.082 E(NOE )=33.916 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1594.489 E(kin)=831.872 temperature=1037.464 | | Etotal =762.618 grad(E)=57.339 E(BOND)=245.960 E(ANGL)=352.996 | | E(IMPR)=59.659 E(VDW )=23.952 E(CDIH)=55.962 E(NOE )=24.089 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1570.503 E(kin)=775.273 temperature=966.877 | | Etotal =795.230 grad(E)=61.886 E(BOND)=237.087 E(ANGL)=380.268 | | E(IMPR)=71.900 E(VDW )=23.738 E(CDIH)=44.735 E(NOE )=37.502 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1575.435 E(kin)=839.764 temperature=1047.307 | | Etotal =735.671 grad(E)=57.229 E(BOND)=195.675 E(ANGL)=377.751 | | E(IMPR)=78.340 E(VDW )=20.075 E(CDIH)=28.574 E(NOE )=35.256 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1586.497 E(kin)=773.348 temperature=964.477 | | Etotal =813.149 grad(E)=59.720 E(BOND)=237.675 E(ANGL)=398.319 | | E(IMPR)=93.061 E(VDW )=22.538 E(CDIH)=31.193 E(NOE )=30.364 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1616.902 E(kin)=792.329 temperature=988.149 | | Etotal =824.573 grad(E)=60.305 E(BOND)=231.901 E(ANGL)=410.819 | | E(IMPR)=93.069 E(VDW )=26.238 E(CDIH)=33.151 E(NOE )=29.394 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1583.940 E(kin)=817.067 temperature=1019.001 | | Etotal =766.873 grad(E)=61.427 E(BOND)=235.424 E(ANGL)=363.976 | | E(IMPR)=62.876 E(VDW )=29.176 E(CDIH)=33.530 E(NOE )=41.891 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1577.449 E(kin)=802.570 temperature=1000.921 | | Etotal =774.879 grad(E)=62.124 E(BOND)=243.959 E(ANGL)=345.750 | | E(IMPR)=75.775 E(VDW )=30.558 E(CDIH)=48.377 E(NOE )=30.460 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1607.043 E(kin)=776.402 temperature=968.286 | | Etotal =830.641 grad(E)=62.364 E(BOND)=255.331 E(ANGL)=404.254 | | E(IMPR)=71.809 E(VDW )=29.783 E(CDIH)=45.648 E(NOE )=23.816 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1587.162 E(kin)=843.488 temperature=1051.952 | | Etotal =743.673 grad(E)=60.222 E(BOND)=217.263 E(ANGL)=370.120 | | E(IMPR)=63.820 E(VDW )=26.119 E(CDIH)=44.296 E(NOE )=22.056 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1560.361 E(kin)=800.486 temperature=998.322 | | Etotal =759.875 grad(E)=61.333 E(BOND)=231.698 E(ANGL)=363.931 | | E(IMPR)=82.864 E(VDW )=21.590 E(CDIH)=46.392 E(NOE )=13.400 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1611.676 E(kin)=844.383 temperature=1053.068 | | Etotal =767.292 grad(E)=61.996 E(BOND)=219.276 E(ANGL)=366.629 | | E(IMPR)=84.880 E(VDW )=21.973 E(CDIH)=53.900 E(NOE )=20.635 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1603.434 E(kin)=823.102 temperature=1026.528 | | Etotal =780.332 grad(E)=61.353 E(BOND)=247.673 E(ANGL)=377.804 | | E(IMPR)=75.263 E(VDW )=20.739 E(CDIH)=39.507 E(NOE )=19.346 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1605.506 E(kin)=843.176 temperature=1051.562 | | Etotal =762.330 grad(E)=61.555 E(BOND)=205.358 E(ANGL)=395.222 | | E(IMPR)=95.212 E(VDW )=19.112 E(CDIH)=33.904 E(NOE )=13.522 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1558.663 E(kin)=780.750 temperature=973.708 | | Etotal =777.913 grad(E)=60.926 E(BOND)=233.238 E(ANGL)=389.424 | | E(IMPR)=76.625 E(VDW )=18.224 E(CDIH)=37.495 E(NOE )=22.907 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1575.245 E(kin)=832.528 temperature=1038.283 | | Etotal =742.716 grad(E)=63.994 E(BOND)=217.907 E(ANGL)=363.598 | | E(IMPR)=64.774 E(VDW )=16.777 E(CDIH)=37.968 E(NOE )=41.693 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1567.334 E(kin)=791.494 temperature=987.108 | | Etotal =775.839 grad(E)=64.152 E(BOND)=251.579 E(ANGL)=369.591 | | E(IMPR)=72.717 E(VDW )=16.330 E(CDIH)=41.846 E(NOE )=23.776 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1623.520 E(kin)=784.477 temperature=978.357 | | Etotal =839.043 grad(E)=62.307 E(BOND)=259.169 E(ANGL)=377.691 | | E(IMPR)=98.397 E(VDW )=16.909 E(CDIH)=65.696 E(NOE )=21.181 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1615.681 E(kin)=815.748 temperature=1017.356 | | Etotal =799.933 grad(E)=60.996 E(BOND)=246.720 E(ANGL)=379.360 | | E(IMPR)=76.852 E(VDW )=16.770 E(CDIH)=61.494 E(NOE )=18.736 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1578.819 E(kin)=826.285 temperature=1030.497 | | Etotal =752.534 grad(E)=61.084 E(BOND)=210.123 E(ANGL)=395.269 | | E(IMPR)=65.973 E(VDW )=15.896 E(CDIH)=46.318 E(NOE )=18.954 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1583.342 E(kin)=773.556 temperature=964.736 | | Etotal =809.786 grad(E)=61.011 E(BOND)=206.850 E(ANGL)=445.403 | | E(IMPR)=87.366 E(VDW )=16.861 E(CDIH)=39.195 E(NOE )=14.112 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1599.936 E(kin)=790.801 temperature=986.243 | | Etotal =809.136 grad(E)=59.152 E(BOND)=246.849 E(ANGL)=387.394 | | E(IMPR)=78.956 E(VDW )=17.883 E(CDIH)=58.469 E(NOE )=19.585 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1606.030 E(kin)=784.619 temperature=978.534 | | Etotal =821.410 grad(E)=63.537 E(BOND)=247.959 E(ANGL)=375.041 | | E(IMPR)=71.873 E(VDW )=16.536 E(CDIH)=82.365 E(NOE )=27.635 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1601.526 E(kin)=837.614 temperature=1044.625 | | Etotal =763.913 grad(E)=61.879 E(BOND)=223.162 E(ANGL)=367.770 | | E(IMPR)=84.121 E(VDW )=15.465 E(CDIH)=51.928 E(NOE )=21.467 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1572.561 E(kin)=802.051 temperature=1000.273 | | Etotal =770.511 grad(E)=62.968 E(BOND)=249.717 E(ANGL)=362.287 | | E(IMPR)=77.881 E(VDW )=12.884 E(CDIH)=41.696 E(NOE )=26.046 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1595.483 E(kin)=864.813 temperature=1078.547 | | Etotal =730.670 grad(E)=62.122 E(BOND)=224.739 E(ANGL)=344.970 | | E(IMPR)=83.220 E(VDW )=11.305 E(CDIH)=39.273 E(NOE )=27.162 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1579.486 E(kin)=788.583 temperature=983.477 | | Etotal =790.903 grad(E)=63.256 E(BOND)=239.889 E(ANGL)=409.573 | | E(IMPR)=68.277 E(VDW )=12.113 E(CDIH)=38.635 E(NOE )=22.415 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1583.401 E(kin)=856.182 temperature=1067.783 | | Etotal =727.219 grad(E)=60.255 E(BOND)=217.329 E(ANGL)=360.067 | | E(IMPR)=66.776 E(VDW )=12.961 E(CDIH)=31.089 E(NOE )=38.997 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1577.274 E(kin)=821.990 temperature=1025.140 | | Etotal =755.285 grad(E)=61.072 E(BOND)=264.060 E(ANGL)=352.302 | | E(IMPR)=70.567 E(VDW )=14.076 E(CDIH)=40.184 E(NOE )=14.095 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1588.378 E(kin)=834.964 temperature=1041.321 | | Etotal =753.413 grad(E)=60.013 E(BOND)=227.642 E(ANGL)=355.778 | | E(IMPR)=93.993 E(VDW )=15.864 E(CDIH)=34.328 E(NOE )=25.808 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1620.851 E(kin)=851.178 temperature=1061.543 | | Etotal =769.673 grad(E)=60.333 E(BOND)=222.660 E(ANGL)=379.218 | | E(IMPR)=84.171 E(VDW )=16.229 E(CDIH)=46.626 E(NOE )=20.769 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1601.410 E(kin)=787.818 temperature=982.523 | | Etotal =813.592 grad(E)=61.855 E(BOND)=265.536 E(ANGL)=384.203 | | E(IMPR)=79.682 E(VDW )=17.061 E(CDIH)=45.258 E(NOE )=21.852 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1577.193 E(kin)=820.378 temperature=1023.130 | | Etotal =756.815 grad(E)=62.385 E(BOND)=236.639 E(ANGL)=359.504 | | E(IMPR)=79.872 E(VDW )=16.363 E(CDIH)=34.956 E(NOE )=29.481 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1573.046 E(kin)=819.570 temperature=1022.122 | | Etotal =753.476 grad(E)=57.962 E(BOND)=197.422 E(ANGL)=393.505 | | E(IMPR)=80.202 E(VDW )=16.643 E(CDIH)=35.644 E(NOE )=30.059 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1609.146 E(kin)=789.616 temperature=984.766 | | Etotal =819.530 grad(E)=63.020 E(BOND)=232.651 E(ANGL)=395.175 | | E(IMPR)=89.503 E(VDW )=18.214 E(CDIH)=52.026 E(NOE )=31.961 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1610.473 E(kin)=792.013 temperature=987.755 | | Etotal =818.460 grad(E)=63.779 E(BOND)=256.742 E(ANGL)=408.421 | | E(IMPR)=76.535 E(VDW )=19.138 E(CDIH)=44.274 E(NOE )=13.350 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1590.019 E(kin)=814.331 temperature=1015.589 | | Etotal =775.687 grad(E)=60.796 E(BOND)=275.852 E(ANGL)=365.652 | | E(IMPR)=69.917 E(VDW )=18.449 E(CDIH)=39.827 E(NOE )=5.990 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1584.868 E(kin)=823.430 temperature=1026.936 | | Etotal =761.439 grad(E)=61.856 E(BOND)=240.200 E(ANGL)=363.211 | | E(IMPR)=84.270 E(VDW )=19.084 E(CDIH)=31.648 E(NOE )=23.027 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1560.238 E(kin)=814.355 temperature=1015.619 | | Etotal =745.883 grad(E)=60.307 E(BOND)=213.941 E(ANGL)=361.437 | | E(IMPR)=94.971 E(VDW )=19.302 E(CDIH)=38.528 E(NOE )=17.704 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1586.450 E(kin)=788.048 temperature=982.810 | | Etotal =798.402 grad(E)=65.498 E(BOND)=260.887 E(ANGL)=387.194 | | E(IMPR)=80.855 E(VDW )=19.523 E(CDIH)=35.697 E(NOE )=14.247 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1587.487 E(kin)=810.391 temperature=1010.675 | | Etotal =777.096 grad(E)=63.876 E(BOND)=234.802 E(ANGL)=386.789 | | E(IMPR)=75.620 E(VDW )=19.265 E(CDIH)=43.864 E(NOE )=16.757 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1586.683 E(kin)=821.661 temperature=1024.731 | | Etotal =765.021 grad(E)=60.683 E(BOND)=244.452 E(ANGL)=373.656 | | E(IMPR)=75.799 E(VDW )=19.093 E(CDIH)=36.352 E(NOE )=15.670 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1581.148 E(kin)=820.528 temperature=1023.317 | | Etotal =760.620 grad(E)=61.899 E(BOND)=259.924 E(ANGL)=346.442 | | E(IMPR)=69.533 E(VDW )=18.921 E(CDIH)=40.109 E(NOE )=25.692 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1572.041 E(kin)=822.426 temperature=1025.684 | | Etotal =749.615 grad(E)=63.734 E(BOND)=231.225 E(ANGL)=372.986 | | E(IMPR)=66.010 E(VDW )=19.932 E(CDIH)=37.931 E(NOE )=21.530 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1565.589 E(kin)=784.995 temperature=979.002 | | Etotal =780.594 grad(E)=65.737 E(BOND)=263.282 E(ANGL)=376.472 | | E(IMPR)=66.731 E(VDW )=21.033 E(CDIH)=36.593 E(NOE )=16.483 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1571.141 E(kin)=832.526 temperature=1038.280 | | Etotal =738.616 grad(E)=61.919 E(BOND)=240.533 E(ANGL)=357.452 | | E(IMPR)=70.084 E(VDW )=24.213 E(CDIH)=35.821 E(NOE )=10.514 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1584.299 E(kin)=805.859 temperature=1005.023 | | Etotal =778.440 grad(E)=64.003 E(BOND)=240.454 E(ANGL)=364.955 | | E(IMPR)=97.039 E(VDW )=26.963 E(CDIH)=35.951 E(NOE )=13.079 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1623.096 E(kin)=798.172 temperature=995.435 | | Etotal =824.925 grad(E)=65.463 E(BOND)=263.882 E(ANGL)=402.044 | | E(IMPR)=74.037 E(VDW )=29.158 E(CDIH)=38.314 E(NOE )=17.490 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1617.602 E(kin)=763.093 temperature=951.687 | | Etotal =854.510 grad(E)=65.458 E(BOND)=274.013 E(ANGL)=383.681 | | E(IMPR)=103.303 E(VDW )=27.710 E(CDIH)=37.795 E(NOE )=28.007 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1597.995 E(kin)=777.183 temperature=969.260 | | Etotal =820.811 grad(E)=64.821 E(BOND)=244.654 E(ANGL)=410.414 | | E(IMPR)=91.017 E(VDW )=25.464 E(CDIH)=34.226 E(NOE )=15.036 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1587.903 E(kin)=777.015 temperature=969.050 | | Etotal =810.889 grad(E)=66.354 E(BOND)=260.239 E(ANGL)=373.874 | | E(IMPR)=82.468 E(VDW )=22.158 E(CDIH)=39.366 E(NOE )=32.784 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1602.450 E(kin)=772.338 temperature=963.217 | | Etotal =830.111 grad(E)=68.089 E(BOND)=271.134 E(ANGL)=386.197 | | E(IMPR)=97.148 E(VDW )=21.580 E(CDIH)=32.330 E(NOE )=21.723 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1576.393 E(kin)=811.253 temperature=1011.750 | | Etotal =765.139 grad(E)=62.967 E(BOND)=280.474 E(ANGL)=335.779 | | E(IMPR)=71.825 E(VDW )=20.754 E(CDIH)=38.038 E(NOE )=18.269 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1579.841 E(kin)=786.012 temperature=980.270 | | Etotal =793.829 grad(E)=66.257 E(BOND)=260.186 E(ANGL)=370.204 | | E(IMPR)=79.219 E(VDW )=22.181 E(CDIH)=43.138 E(NOE )=18.901 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1569.284 E(kin)=816.466 temperature=1018.251 | | Etotal =752.818 grad(E)=65.420 E(BOND)=259.743 E(ANGL)=349.343 | | E(IMPR)=69.592 E(VDW )=20.445 E(CDIH)=39.329 E(NOE )=14.367 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1589.213 E(kin)=807.264 temperature=1006.775 | | Etotal =781.949 grad(E)=65.601 E(BOND)=258.480 E(ANGL)=347.455 | | E(IMPR)=91.683 E(VDW )=20.034 E(CDIH)=50.703 E(NOE )=13.593 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1629.616 E(kin)=727.549 temperature=907.359 | | Etotal =902.067 grad(E)=69.643 E(BOND)=288.686 E(ANGL)=428.839 | | E(IMPR)=89.354 E(VDW )=18.225 E(CDIH)=44.721 E(NOE )=32.242 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1614.237 E(kin)=803.312 temperature=1001.846 | | Etotal =810.926 grad(E)=66.534 E(BOND)=289.143 E(ANGL)=345.146 | | E(IMPR)=95.436 E(VDW )=17.082 E(CDIH)=44.181 E(NOE )=19.938 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1618.006 E(kin)=758.286 temperature=945.692 | | Etotal =859.721 grad(E)=67.168 E(BOND)=291.633 E(ANGL)=372.056 | | E(IMPR)=99.141 E(VDW )=15.335 E(CDIH)=55.461 E(NOE )=26.094 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1633.688 E(kin)=819.309 temperature=1021.797 | | Etotal =814.379 grad(E)=66.429 E(BOND)=287.312 E(ANGL)=366.761 | | E(IMPR)=63.746 E(VDW )=15.784 E(CDIH)=54.145 E(NOE )=26.632 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1609.856 E(kin)=792.703 temperature=988.615 | | Etotal =817.153 grad(E)=65.236 E(BOND)=262.906 E(ANGL)=384.261 | | E(IMPR)=75.995 E(VDW )=14.832 E(CDIH)=50.661 E(NOE )=28.498 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1586.388 E(kin)=776.159 temperature=967.983 | | Etotal =810.228 grad(E)=66.156 E(BOND)=295.237 E(ANGL)=367.028 | | E(IMPR)=68.245 E(VDW )=16.220 E(CDIH)=47.051 E(NOE )=16.448 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1628.630 E(kin)=754.740 temperature=941.270 | | Etotal =873.891 grad(E)=68.102 E(BOND)=299.019 E(ANGL)=376.834 | | E(IMPR)=101.006 E(VDW )=17.943 E(CDIH)=53.035 E(NOE )=26.054 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1611.772 E(kin)=788.128 temperature=982.910 | | Etotal =823.643 grad(E)=65.081 E(BOND)=248.760 E(ANGL)=392.349 | | E(IMPR)=90.628 E(VDW )=18.483 E(CDIH)=54.664 E(NOE )=18.760 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1605.928 E(kin)=812.350 temperature=1013.118 | | Etotal =793.578 grad(E)=66.529 E(BOND)=245.738 E(ANGL)=382.108 | | E(IMPR)=83.201 E(VDW )=18.255 E(CDIH)=48.852 E(NOE )=15.423 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1595.989 E(kin)=764.632 temperature=953.607 | | Etotal =831.357 grad(E)=65.856 E(BOND)=275.652 E(ANGL)=395.578 | | E(IMPR)=74.200 E(VDW )=18.666 E(CDIH)=51.987 E(NOE )=15.275 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1614.135 E(kin)=821.790 temperature=1024.891 | | Etotal =792.345 grad(E)=64.713 E(BOND)=236.597 E(ANGL)=371.398 | | E(IMPR)=85.001 E(VDW )=18.265 E(CDIH)=61.521 E(NOE )=19.562 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1623.339 E(kin)=837.966 temperature=1045.065 | | Etotal =785.373 grad(E)=66.711 E(BOND)=252.526 E(ANGL)=365.914 | | E(IMPR)=78.165 E(VDW )=20.214 E(CDIH)=58.549 E(NOE )=10.005 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1626.534 E(kin)=806.516 temperature=1005.843 | | Etotal =820.018 grad(E)=68.142 E(BOND)=297.854 E(ANGL)=368.223 | | E(IMPR)=68.745 E(VDW )=20.966 E(CDIH)=49.200 E(NOE )=15.031 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1612.382 E(kin)=802.062 temperature=1000.287 | | Etotal =810.320 grad(E)=67.215 E(BOND)=262.085 E(ANGL)=380.584 | | E(IMPR)=79.636 E(VDW )=21.475 E(CDIH)=47.951 E(NOE )=18.590 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1595.107 E(kin)=798.352 temperature=995.660 | | Etotal =796.755 grad(E)=64.784 E(BOND)=262.170 E(ANGL)=365.401 | | E(IMPR)=77.103 E(VDW )=21.102 E(CDIH)=54.996 E(NOE )=15.984 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1619.058 E(kin)=810.560 temperature=1010.885 | | Etotal =808.498 grad(E)=67.512 E(BOND)=262.282 E(ANGL)=389.683 | | E(IMPR)=75.453 E(VDW )=20.723 E(CDIH)=43.064 E(NOE )=17.293 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1616.058 E(kin)=788.148 temperature=982.934 | | Etotal =827.910 grad(E)=69.314 E(BOND)=248.365 E(ANGL)=409.131 | | E(IMPR)=80.061 E(VDW )=20.100 E(CDIH)=45.745 E(NOE )=24.507 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1635.022 E(kin)=801.988 temperature=1000.195 | | Etotal =833.034 grad(E)=70.596 E(BOND)=295.825 E(ANGL)=380.050 | | E(IMPR)=81.604 E(VDW )=22.352 E(CDIH)=46.479 E(NOE )=6.724 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1607.493 E(kin)=770.841 temperature=961.350 | | Etotal =836.652 grad(E)=68.951 E(BOND)=280.197 E(ANGL)=387.568 | | E(IMPR)=87.493 E(VDW )=23.181 E(CDIH)=36.300 E(NOE )=21.912 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1613.699 E(kin)=772.561 temperature=963.495 | | Etotal =841.138 grad(E)=68.300 E(BOND)=261.927 E(ANGL)=412.650 | | E(IMPR)=80.951 E(VDW )=24.970 E(CDIH)=36.668 E(NOE )=23.972 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1613.952 E(kin)=789.497 temperature=984.617 | | Etotal =824.455 grad(E)=69.587 E(BOND)=263.478 E(ANGL)=387.611 | | E(IMPR)=72.493 E(VDW )=24.690 E(CDIH)=44.067 E(NOE )=32.115 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1626.173 E(kin)=821.924 temperature=1025.058 | | Etotal =804.250 grad(E)=70.334 E(BOND)=260.284 E(ANGL)=379.375 | | E(IMPR)=79.095 E(VDW )=27.203 E(CDIH)=30.133 E(NOE )=28.159 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1604.167 E(kin)=766.996 temperature=956.555 | | Etotal =837.171 grad(E)=70.873 E(BOND)=289.981 E(ANGL)=385.622 | | E(IMPR)=72.110 E(VDW )=26.992 E(CDIH)=33.418 E(NOE )=29.049 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1603.162 E(kin)=797.660 temperature=994.797 | | Etotal =805.503 grad(E)=70.232 E(BOND)=258.012 E(ANGL)=381.463 | | E(IMPR)=82.803 E(VDW )=26.938 E(CDIH)=33.160 E(NOE )=23.127 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1584.614 E(kin)=785.095 temperature=979.127 | | Etotal =799.519 grad(E)=67.507 E(BOND)=253.030 E(ANGL)=399.840 | | E(IMPR)=80.399 E(VDW )=20.979 E(CDIH)=35.910 E(NOE )=9.360 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1588.440 E(kin)=788.683 temperature=983.602 | | Etotal =799.757 grad(E)=70.870 E(BOND)=266.032 E(ANGL)=383.257 | | E(IMPR)=67.421 E(VDW )=18.734 E(CDIH)=34.883 E(NOE )=29.429 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1570.273 E(kin)=787.082 temperature=981.606 | | Etotal =783.190 grad(E)=67.246 E(BOND)=272.910 E(ANGL)=348.721 | | E(IMPR)=87.747 E(VDW )=17.319 E(CDIH)=36.342 E(NOE )=20.152 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1562.994 E(kin)=774.970 temperature=966.499 | | Etotal =788.024 grad(E)=71.616 E(BOND)=270.252 E(ANGL)=379.984 | | E(IMPR)=60.887 E(VDW )=16.753 E(CDIH)=38.416 E(NOE )=21.732 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1556.295 E(kin)=801.710 temperature=999.849 | | Etotal =754.585 grad(E)=68.556 E(BOND)=281.889 E(ANGL)=343.904 | | E(IMPR)=69.448 E(VDW )=16.603 E(CDIH)=27.597 E(NOE )=15.144 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1577.687 E(kin)=781.054 temperature=974.087 | | Etotal =796.634 grad(E)=71.016 E(BOND)=308.067 E(ANGL)=353.119 | | E(IMPR)=70.596 E(VDW )=15.984 E(CDIH)=34.827 E(NOE )=14.040 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1581.265 E(kin)=768.328 temperature=958.216 | | Etotal =812.937 grad(E)=65.183 E(BOND)=266.132 E(ANGL)=399.521 | | E(IMPR)=79.477 E(VDW )=15.396 E(CDIH)=37.947 E(NOE )=14.465 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1601.989 E(kin)=803.661 temperature=1002.282 | | Etotal =798.328 grad(E)=69.321 E(BOND)=270.996 E(ANGL)=363.587 | | E(IMPR)=79.177 E(VDW )=18.000 E(CDIH)=43.520 E(NOE )=23.048 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1602.280 E(kin)=794.793 temperature=991.222 | | Etotal =807.487 grad(E)=68.934 E(BOND)=276.251 E(ANGL)=367.970 | | E(IMPR)=79.447 E(VDW )=18.133 E(CDIH)=40.916 E(NOE )=24.771 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1596.097 E(kin)=824.049 temperature=1027.709 | | Etotal =772.048 grad(E)=65.469 E(BOND)=259.188 E(ANGL)=352.074 | | E(IMPR)=89.117 E(VDW )=17.724 E(CDIH)=37.855 E(NOE )=16.090 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1569.602 E(kin)=822.718 temperature=1026.048 | | Etotal =746.884 grad(E)=61.844 E(BOND)=272.626 E(ANGL)=320.953 | | E(IMPR)=75.766 E(VDW )=16.687 E(CDIH)=34.597 E(NOE )=26.256 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1606.971 E(kin)=833.324 temperature=1039.276 | | Etotal =773.647 grad(E)=67.729 E(BOND)=251.069 E(ANGL)=360.820 | | E(IMPR)=87.319 E(VDW )=16.493 E(CDIH)=33.700 E(NOE )=24.245 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1591.673 E(kin)=842.143 temperature=1050.275 | | Etotal =749.530 grad(E)=64.683 E(BOND)=225.733 E(ANGL)=371.663 | | E(IMPR)=66.092 E(VDW )=18.326 E(CDIH)=32.490 E(NOE )=35.227 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1574.601 E(kin)=804.239 temperature=1003.002 | | Etotal =770.363 grad(E)=64.025 E(BOND)=255.452 E(ANGL)=369.180 | | E(IMPR)=72.161 E(VDW )=18.774 E(CDIH)=37.378 E(NOE )=17.417 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1608.121 E(kin)=852.841 temperature=1063.616 | | Etotal =755.280 grad(E)=65.236 E(BOND)=248.494 E(ANGL)=347.444 | | E(IMPR)=83.260 E(VDW )=20.078 E(CDIH)=31.878 E(NOE )=24.128 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1563.713 E(kin)=851.769 temperature=1062.280 | | Etotal =711.944 grad(E)=59.737 E(BOND)=226.484 E(ANGL)=342.140 | | E(IMPR)=74.593 E(VDW )=18.683 E(CDIH)=29.069 E(NOE )=20.976 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1592.470 E(kin)=807.261 temperature=1006.771 | | Etotal =785.209 grad(E)=65.406 E(BOND)=248.446 E(ANGL)=396.115 | | E(IMPR)=71.693 E(VDW )=18.726 E(CDIH)=32.724 E(NOE )=17.505 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1572.485 E(kin)=835.402 temperature=1041.867 | | Etotal =737.082 grad(E)=63.242 E(BOND)=216.371 E(ANGL)=380.558 | | E(IMPR)=61.651 E(VDW )=17.884 E(CDIH)=41.210 E(NOE )=19.408 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1578.087 E(kin)=833.561 temperature=1039.571 | | Etotal =744.526 grad(E)=61.907 E(BOND)=253.110 E(ANGL)=363.030 | | E(IMPR)=67.652 E(VDW )=18.444 E(CDIH)=32.233 E(NOE )=10.058 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1564.727 E(kin)=770.473 temperature=960.892 | | Etotal =794.254 grad(E)=67.899 E(BOND)=293.863 E(ANGL)=382.577 | | E(IMPR)=55.887 E(VDW )=18.385 E(CDIH)=34.766 E(NOE )=8.777 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1562.835 E(kin)=783.478 temperature=977.111 | | Etotal =779.356 grad(E)=67.193 E(BOND)=262.295 E(ANGL)=394.884 | | E(IMPR)=54.862 E(VDW )=18.190 E(CDIH)=32.371 E(NOE )=16.755 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1564.556 E(kin)=769.241 temperature=959.355 | | Etotal =795.314 grad(E)=67.370 E(BOND)=286.762 E(ANGL)=368.483 | | E(IMPR)=83.616 E(VDW )=17.066 E(CDIH)=24.035 E(NOE )=15.353 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1576.109 E(kin)=793.792 temperature=989.973 | | Etotal =782.317 grad(E)=66.411 E(BOND)=269.763 E(ANGL)=371.883 | | E(IMPR)=79.084 E(VDW )=17.065 E(CDIH)=28.273 E(NOE )=16.249 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1556.082 E(kin)=820.440 temperature=1023.208 | | Etotal =735.642 grad(E)=65.877 E(BOND)=249.189 E(ANGL)=360.271 | | E(IMPR)=61.592 E(VDW )=16.900 E(CDIH)=28.635 E(NOE )=19.056 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1585.320 E(kin)=803.337 temperature=1001.877 | | Etotal =781.983 grad(E)=64.248 E(BOND)=260.525 E(ANGL)=353.091 | | E(IMPR)=87.085 E(VDW )=16.919 E(CDIH)=38.530 E(NOE )=25.834 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1639.178 E(kin)=810.767 temperature=1011.143 | | Etotal =828.412 grad(E)=67.224 E(BOND)=265.694 E(ANGL)=408.511 | | E(IMPR)=71.912 E(VDW )=16.831 E(CDIH)=40.162 E(NOE )=25.302 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1618.969 E(kin)=817.703 temperature=1019.794 | | Etotal =801.266 grad(E)=66.941 E(BOND)=262.511 E(ANGL)=382.953 | | E(IMPR)=69.730 E(VDW )=16.311 E(CDIH)=46.344 E(NOE )=23.417 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1621.897 E(kin)=791.246 temperature=986.798 | | Etotal =830.651 grad(E)=66.737 E(BOND)=256.883 E(ANGL)=398.044 | | E(IMPR)=78.076 E(VDW )=16.323 E(CDIH)=58.535 E(NOE )=22.790 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1643.112 E(kin)=824.051 temperature=1027.710 | | Etotal =819.061 grad(E)=65.384 E(BOND)=269.538 E(ANGL)=386.413 | | E(IMPR)=78.307 E(VDW )=16.245 E(CDIH)=50.505 E(NOE )=18.052 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1602.188 E(kin)=814.157 temperature=1015.372 | | Etotal =788.030 grad(E)=68.589 E(BOND)=274.154 E(ANGL)=390.090 | | E(IMPR)=60.568 E(VDW )=16.483 E(CDIH)=38.330 E(NOE )=8.405 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1591.727 E(kin)=793.086 temperature=989.094 | | Etotal =798.640 grad(E)=69.188 E(BOND)=292.527 E(ANGL)=354.315 | | E(IMPR)=71.076 E(VDW )=14.353 E(CDIH)=38.516 E(NOE )=27.852 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1585.374 E(kin)=812.494 temperature=1013.297 | | Etotal =772.881 grad(E)=67.669 E(BOND)=235.913 E(ANGL)=390.731 | | E(IMPR)=60.416 E(VDW )=13.418 E(CDIH)=45.869 E(NOE )=26.534 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1566.339 E(kin)=773.046 temperature=964.101 | | Etotal =793.293 grad(E)=69.031 E(BOND)=295.285 E(ANGL)=352.442 | | E(IMPR)=78.005 E(VDW )=12.846 E(CDIH)=39.959 E(NOE )=14.755 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1577.864 E(kin)=782.050 temperature=975.330 | | Etotal =795.814 grad(E)=68.005 E(BOND)=292.149 E(ANGL)=335.914 | | E(IMPR)=91.873 E(VDW )=13.264 E(CDIH)=40.451 E(NOE )=22.163 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1582.172 E(kin)=804.248 temperature=1003.014 | | Etotal =777.924 grad(E)=66.020 E(BOND)=253.142 E(ANGL)=365.554 | | E(IMPR)=82.596 E(VDW )=15.307 E(CDIH)=37.405 E(NOE )=23.921 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1567.491 E(kin)=783.877 temperature=977.608 | | Etotal =783.614 grad(E)=65.415 E(BOND)=252.680 E(ANGL)=392.116 | | E(IMPR)=71.875 E(VDW )=16.785 E(CDIH)=30.251 E(NOE )=19.908 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1574.231 E(kin)=789.928 temperature=985.155 | | Etotal =784.303 grad(E)=66.724 E(BOND)=292.108 E(ANGL)=326.230 | | E(IMPR)=81.847 E(VDW )=17.239 E(CDIH)=33.611 E(NOE )=33.268 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1598.650 E(kin)=793.366 temperature=989.442 | | Etotal =805.284 grad(E)=66.027 E(BOND)=296.066 E(ANGL)=340.849 | | E(IMPR)=96.002 E(VDW )=18.127 E(CDIH)=36.754 E(NOE )=17.485 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1572.863 E(kin)=791.129 temperature=986.652 | | Etotal =781.734 grad(E)=66.161 E(BOND)=280.944 E(ANGL)=354.447 | | E(IMPR)=90.315 E(VDW )=15.453 E(CDIH)=28.709 E(NOE )=11.866 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1581.419 E(kin)=825.397 temperature=1029.389 | | Etotal =756.023 grad(E)=66.292 E(BOND)=286.839 E(ANGL)=350.480 | | E(IMPR)=71.224 E(VDW )=15.509 E(CDIH)=21.698 E(NOE )=10.273 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1575.568 E(kin)=808.903 temperature=1008.819 | | Etotal =766.665 grad(E)=63.635 E(BOND)=260.912 E(ANGL)=358.195 | | E(IMPR)=81.306 E(VDW )=16.444 E(CDIH)=32.577 E(NOE )=17.232 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1588.330 E(kin)=798.806 temperature=996.227 | | Etotal =789.524 grad(E)=64.879 E(BOND)=245.872 E(ANGL)=400.997 | | E(IMPR)=76.616 E(VDW )=16.426 E(CDIH)=35.108 E(NOE )=14.505 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1581.876 E(kin)=802.553 temperature=1000.899 | | Etotal =779.323 grad(E)=67.953 E(BOND)=267.729 E(ANGL)=389.277 | | E(IMPR)=64.578 E(VDW )=16.072 E(CDIH)=28.258 E(NOE )=13.409 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1581.520 E(kin)=774.811 temperature=966.302 | | Etotal =806.708 grad(E)=68.471 E(BOND)=266.735 E(ANGL)=400.729 | | E(IMPR)=83.411 E(VDW )=15.641 E(CDIH)=30.624 E(NOE )=9.567 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1568.684 E(kin)=848.637 temperature=1058.373 | | Etotal =720.047 grad(E)=64.256 E(BOND)=244.321 E(ANGL)=334.389 | | E(IMPR)=62.837 E(VDW )=14.992 E(CDIH)=36.440 E(NOE )=27.068 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1573.999 E(kin)=872.104 temperature=1087.640 | | Etotal =701.895 grad(E)=64.596 E(BOND)=240.981 E(ANGL)=323.595 | | E(IMPR)=56.942 E(VDW )=15.745 E(CDIH)=43.262 E(NOE )=21.368 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1575.842 E(kin)=766.358 temperature=955.759 | | Etotal =809.484 grad(E)=67.680 E(BOND)=260.850 E(ANGL)=388.782 | | E(IMPR)=88.539 E(VDW )=16.273 E(CDIH)=40.433 E(NOE )=14.608 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1577.240 E(kin)=835.776 temperature=1042.334 | | Etotal =741.463 grad(E)=64.024 E(BOND)=254.000 E(ANGL)=328.268 | | E(IMPR)=79.211 E(VDW )=16.714 E(CDIH)=45.817 E(NOE )=17.454 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1596.226 E(kin)=764.613 temperature=953.583 | | Etotal =831.613 grad(E)=67.744 E(BOND)=285.970 E(ANGL)=393.106 | | E(IMPR)=78.783 E(VDW )=16.601 E(CDIH)=38.581 E(NOE )=18.573 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1594.220 E(kin)=790.615 temperature=986.012 | | Etotal =803.605 grad(E)=67.745 E(BOND)=285.652 E(ANGL)=359.348 | | E(IMPR)=99.177 E(VDW )=16.555 E(CDIH)=29.060 E(NOE )=13.812 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1599.141 E(kin)=776.723 temperature=968.685 | | Etotal =822.418 grad(E)=66.835 E(BOND)=251.157 E(ANGL)=396.168 | | E(IMPR)=102.120 E(VDW )=17.519 E(CDIH)=38.364 E(NOE )=17.090 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1634.544 E(kin)=817.486 temperature=1019.523 | | Etotal =817.058 grad(E)=67.186 E(BOND)=246.708 E(ANGL)=387.705 | | E(IMPR)=105.345 E(VDW )=17.070 E(CDIH)=43.638 E(NOE )=16.592 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1624.388 E(kin)=843.471 temperature=1051.931 | | Etotal =780.917 grad(E)=65.256 E(BOND)=272.277 E(ANGL)=335.852 | | E(IMPR)=82.492 E(VDW )=16.911 E(CDIH)=60.306 E(NOE )=13.078 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1631.534 E(kin)=801.615 temperature=999.730 | | Etotal =829.919 grad(E)=67.677 E(BOND)=296.664 E(ANGL)=382.106 | | E(IMPR)=68.577 E(VDW )=14.579 E(CDIH)=53.735 E(NOE )=14.258 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1611.400 E(kin)=804.773 temperature=1003.668 | | Etotal =806.627 grad(E)=68.572 E(BOND)=237.005 E(ANGL)=416.629 | | E(IMPR)=69.139 E(VDW )=12.820 E(CDIH)=48.635 E(NOE )=22.399 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1615.141 E(kin)=789.733 temperature=984.911 | | Etotal =825.409 grad(E)=66.542 E(BOND)=274.196 E(ANGL)=377.806 | | E(IMPR)=88.815 E(VDW )=11.869 E(CDIH)=52.130 E(NOE )=20.592 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1610.258 E(kin)=762.385 temperature=950.804 | | Etotal =847.873 grad(E)=69.674 E(BOND)=268.020 E(ANGL)=406.444 | | E(IMPR)=81.010 E(VDW )=13.589 E(CDIH)=61.681 E(NOE )=17.128 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1617.326 E(kin)=829.037 temperature=1033.929 | | Etotal =788.289 grad(E)=63.528 E(BOND)=262.839 E(ANGL)=372.398 | | E(IMPR)=54.784 E(VDW )=14.275 E(CDIH)=65.554 E(NOE )=18.439 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1626.323 E(kin)=794.336 temperature=990.652 | | Etotal =831.987 grad(E)=69.899 E(BOND)=269.139 E(ANGL)=379.390 | | E(IMPR)=83.131 E(VDW )=13.659 E(CDIH)=67.407 E(NOE )=19.260 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1612.794 E(kin)=806.972 temperature=1006.411 | | Etotal =805.823 grad(E)=69.282 E(BOND)=305.908 E(ANGL)=329.462 | | E(IMPR)=77.816 E(VDW )=15.342 E(CDIH)=58.582 E(NOE )=18.712 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1589.024 E(kin)=845.376 temperature=1054.306 | | Etotal =743.649 grad(E)=62.671 E(BOND)=227.917 E(ANGL)=344.284 | | E(IMPR)=82.127 E(VDW )=14.765 E(CDIH)=48.399 E(NOE )=26.156 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1584.296 E(kin)=786.811 temperature=981.268 | | Etotal =797.484 grad(E)=66.958 E(BOND)=251.729 E(ANGL)=387.109 | | E(IMPR)=79.025 E(VDW )=14.954 E(CDIH)=44.623 E(NOE )=20.046 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1582.370 E(kin)=794.008 temperature=990.242 | | Etotal =788.362 grad(E)=64.590 E(BOND)=265.123 E(ANGL)=378.248 | | E(IMPR)=73.982 E(VDW )=14.216 E(CDIH)=36.870 E(NOE )=19.923 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1607.056 E(kin)=814.068 temperature=1015.261 | | Etotal =792.988 grad(E)=65.535 E(BOND)=276.002 E(ANGL)=362.346 | | E(IMPR)=90.518 E(VDW )=13.470 E(CDIH)=34.819 E(NOE )=15.833 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1599.079 E(kin)=776.491 temperature=968.397 | | Etotal =822.588 grad(E)=70.451 E(BOND)=299.508 E(ANGL)=386.507 | | E(IMPR)=73.510 E(VDW )=14.749 E(CDIH)=37.706 E(NOE )=10.607 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1587.063 E(kin)=810.560 temperature=1010.886 | | Etotal =776.503 grad(E)=64.198 E(BOND)=248.644 E(ANGL)=376.472 | | E(IMPR)=77.277 E(VDW )=17.777 E(CDIH)=45.401 E(NOE )=10.931 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1590.997 E(kin)=786.823 temperature=981.282 | | Etotal =804.174 grad(E)=68.165 E(BOND)=292.562 E(ANGL)=384.156 | | E(IMPR)=69.956 E(VDW )=19.551 E(CDIH)=30.797 E(NOE )=7.151 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1591.891 E(kin)=814.667 temperature=1016.008 | | Etotal =777.224 grad(E)=63.436 E(BOND)=232.826 E(ANGL)=388.178 | | E(IMPR)=101.397 E(VDW )=20.799 E(CDIH)=23.018 E(NOE )=11.006 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1593.706 E(kin)=787.864 temperature=982.580 | | Etotal =805.843 grad(E)=65.326 E(BOND)=265.816 E(ANGL)=384.096 | | E(IMPR)=68.394 E(VDW )=20.800 E(CDIH)=27.612 E(NOE )=39.125 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1621.966 E(kin)=800.170 temperature=997.927 | | Etotal =821.796 grad(E)=64.314 E(BOND)=275.395 E(ANGL)=392.740 | | E(IMPR)=74.511 E(VDW )=21.991 E(CDIH)=26.311 E(NOE )=30.848 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1615.387 E(kin)=804.290 temperature=1003.066 | | Etotal =811.097 grad(E)=65.108 E(BOND)=278.203 E(ANGL)=361.566 | | E(IMPR)=75.511 E(VDW )=23.693 E(CDIH)=23.942 E(NOE )=48.182 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1608.905 E(kin)=795.510 temperature=992.116 | | Etotal =813.395 grad(E)=67.125 E(BOND)=244.101 E(ANGL)=372.575 | | E(IMPR)=97.429 E(VDW )=23.611 E(CDIH)=24.404 E(NOE )=51.275 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1656.595 E(kin)=782.005 temperature=975.273 | | Etotal =874.590 grad(E)=68.878 E(BOND)=285.777 E(ANGL)=389.054 | | E(IMPR)=93.230 E(VDW )=23.162 E(CDIH)=28.480 E(NOE )=54.886 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1629.041 E(kin)=829.787 temperature=1034.865 | | Etotal =799.253 grad(E)=65.123 E(BOND)=258.489 E(ANGL)=366.209 | | E(IMPR)=77.421 E(VDW )=22.787 E(CDIH)=18.828 E(NOE )=55.520 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1652.888 E(kin)=818.882 temperature=1021.264 | | Etotal =834.006 grad(E)=70.909 E(BOND)=281.882 E(ANGL)=359.675 | | E(IMPR)=82.076 E(VDW )=22.493 E(CDIH)=23.945 E(NOE )=63.935 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1650.595 E(kin)=806.260 temperature=1005.523 | | Etotal =844.335 grad(E)=68.808 E(BOND)=292.339 E(ANGL)=355.068 | | E(IMPR)=80.541 E(VDW )=21.942 E(CDIH)=20.494 E(NOE )=73.950 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1660.386 E(kin)=807.089 temperature=1006.557 | | Etotal =853.296 grad(E)=67.040 E(BOND)=292.500 E(ANGL)=374.493 | | E(IMPR)=86.408 E(VDW )=22.020 E(CDIH)=15.834 E(NOE )=62.042 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1640.258 E(kin)=795.087 temperature=991.588 | | Etotal =845.171 grad(E)=67.465 E(BOND)=295.079 E(ANGL)=365.338 | | E(IMPR)=94.455 E(VDW )=20.207 E(CDIH)=10.510 E(NOE )=59.583 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1619.741 E(kin)=797.621 temperature=994.749 | | Etotal =822.120 grad(E)=70.225 E(BOND)=277.781 E(ANGL)=374.541 | | E(IMPR)=78.091 E(VDW )=19.803 E(CDIH)=10.529 E(NOE )=61.374 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1582.735 E(kin)=799.524 temperature=997.122 | | Etotal =783.210 grad(E)=65.038 E(BOND)=266.075 E(ANGL)=341.780 | | E(IMPR)=93.153 E(VDW )=19.459 E(CDIH)=10.493 E(NOE )=52.250 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1604.103 E(kin)=809.517 temperature=1009.585 | | Etotal =794.586 grad(E)=68.275 E(BOND)=278.088 E(ANGL)=358.493 | | E(IMPR)=83.920 E(VDW )=20.524 E(CDIH)=9.974 E(NOE )=43.588 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1612.255 E(kin)=818.640 temperature=1020.963 | | Etotal =793.614 grad(E)=67.001 E(BOND)=298.607 E(ANGL)=328.822 | | E(IMPR)=88.359 E(VDW )=20.499 E(CDIH)=12.151 E(NOE )=45.177 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1623.288 E(kin)=866.475 temperature=1080.620 | | Etotal =756.813 grad(E)=64.430 E(BOND)=239.230 E(ANGL)=362.464 | | E(IMPR)=91.545 E(VDW )=19.302 E(CDIH)=9.660 E(NOE )=34.611 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1611.456 E(kin)=816.744 temperature=1018.598 | | Etotal =794.712 grad(E)=66.345 E(BOND)=296.142 E(ANGL)=364.954 | | E(IMPR)=86.419 E(VDW )=19.817 E(CDIH)=10.759 E(NOE )=16.621 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1619.279 E(kin)=794.593 temperature=990.972 | | Etotal =824.686 grad(E)=69.852 E(BOND)=302.414 E(ANGL)=385.207 | | E(IMPR)=83.324 E(VDW )=18.734 E(CDIH)=18.727 E(NOE )=16.281 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1612.306 E(kin)=805.881 temperature=1005.050 | | Etotal =806.425 grad(E)=68.631 E(BOND)=260.036 E(ANGL)=398.640 | | E(IMPR)=91.344 E(VDW )=19.571 E(CDIH)=21.144 E(NOE )=15.690 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1620.099 E(kin)=777.410 temperature=969.543 | | Etotal =842.689 grad(E)=71.045 E(BOND)=290.763 E(ANGL)=394.086 | | E(IMPR)=93.563 E(VDW )=19.508 E(CDIH)=23.906 E(NOE )=20.863 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1611.122 E(kin)=831.363 temperature=1036.830 | | Etotal =779.758 grad(E)=68.281 E(BOND)=279.411 E(ANGL)=371.127 | | E(IMPR)=73.526 E(VDW )=18.513 E(CDIH)=20.489 E(NOE )=16.692 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1619.341 E(kin)=797.861 temperature=995.048 | | Etotal =821.479 grad(E)=69.716 E(BOND)=310.906 E(ANGL)=372.847 | | E(IMPR)=79.799 E(VDW )=17.051 E(CDIH)=24.022 E(NOE )=16.853 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1574.084 E(kin)=785.633 temperature=979.798 | | Etotal =788.450 grad(E)=66.962 E(BOND)=281.023 E(ANGL)=360.880 | | E(IMPR)=87.514 E(VDW )=16.059 E(CDIH)=25.835 E(NOE )=17.140 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1590.618 E(kin)=829.849 temperature=1034.942 | | Etotal =760.769 grad(E)=67.211 E(BOND)=272.531 E(ANGL)=357.972 | | E(IMPR)=65.902 E(VDW )=14.675 E(CDIH)=15.750 E(NOE )=33.940 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1587.537 E(kin)=821.276 temperature=1024.250 | | Etotal =766.261 grad(E)=65.652 E(BOND)=245.326 E(ANGL)=391.029 | | E(IMPR)=77.384 E(VDW )=14.960 E(CDIH)=17.268 E(NOE )=20.293 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1587.900 E(kin)=809.879 temperature=1010.036 | | Etotal =778.021 grad(E)=68.408 E(BOND)=278.837 E(ANGL)=340.332 | | E(IMPR)=74.703 E(VDW )=16.370 E(CDIH)=23.285 E(NOE )=44.494 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1617.421 E(kin)=809.320 temperature=1009.339 | | Etotal =808.101 grad(E)=67.947 E(BOND)=281.104 E(ANGL)=377.845 | | E(IMPR)=70.818 E(VDW )=16.253 E(CDIH)=41.033 E(NOE )=21.049 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1608.272 E(kin)=800.232 temperature=998.006 | | Etotal =808.039 grad(E)=68.092 E(BOND)=230.861 E(ANGL)=402.975 | | E(IMPR)=88.929 E(VDW )=15.037 E(CDIH)=52.729 E(NOE )=17.508 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1590.623 E(kin)=800.989 temperature=998.949 | | Etotal =789.635 grad(E)=63.870 E(BOND)=260.927 E(ANGL)=388.311 | | E(IMPR)=75.924 E(VDW )=14.600 E(CDIH)=38.359 E(NOE )=11.514 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1596.535 E(kin)=805.948 temperature=1005.134 | | Etotal =790.588 grad(E)=67.334 E(BOND)=262.898 E(ANGL)=374.853 | | E(IMPR)=91.059 E(VDW )=14.273 E(CDIH)=31.337 E(NOE )=16.168 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1574.893 E(kin)=809.851 temperature=1010.001 | | Etotal =765.042 grad(E)=66.880 E(BOND)=274.738 E(ANGL)=342.304 | | E(IMPR)=77.407 E(VDW )=14.723 E(CDIH)=40.020 E(NOE )=15.851 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1572.936 E(kin)=800.356 temperature=998.160 | | Etotal =772.579 grad(E)=64.529 E(BOND)=253.173 E(ANGL)=385.651 | | E(IMPR)=64.843 E(VDW )=15.883 E(CDIH)=42.298 E(NOE )=10.731 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1573.455 E(kin)=790.017 temperature=985.266 | | Etotal =783.437 grad(E)=64.676 E(BOND)=259.002 E(ANGL)=375.722 | | E(IMPR)=74.652 E(VDW )=15.461 E(CDIH)=52.406 E(NOE )=6.194 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1591.904 E(kin)=785.214 temperature=979.276 | | Etotal =806.690 grad(E)=65.461 E(BOND)=301.219 E(ANGL)=338.522 | | E(IMPR)=82.222 E(VDW )=16.210 E(CDIH)=52.287 E(NOE )=16.230 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1596.548 E(kin)=838.963 temperature=1046.308 | | Etotal =757.585 grad(E)=63.202 E(BOND)=241.686 E(ANGL)=363.017 | | E(IMPR)=65.664 E(VDW )=19.113 E(CDIH)=51.910 E(NOE )=16.196 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1592.438 E(kin)=818.033 temperature=1020.205 | | Etotal =774.405 grad(E)=67.720 E(BOND)=267.376 E(ANGL)=359.889 | | E(IMPR)=65.024 E(VDW )=21.691 E(CDIH)=50.997 E(NOE )=9.428 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1589.699 E(kin)=782.307 temperature=975.650 | | Etotal =807.392 grad(E)=69.770 E(BOND)=314.000 E(ANGL)=344.827 | | E(IMPR)=74.029 E(VDW )=20.488 E(CDIH)=46.958 E(NOE )=7.089 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1580.335 E(kin)=789.537 temperature=984.667 | | Etotal =790.797 grad(E)=67.173 E(BOND)=280.012 E(ANGL)=360.975 | | E(IMPR)=68.657 E(VDW )=18.186 E(CDIH)=40.021 E(NOE )=22.946 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1566.690 E(kin)=760.470 temperature=948.416 | | Etotal =806.220 grad(E)=67.535 E(BOND)=286.840 E(ANGL)=370.403 | | E(IMPR)=77.270 E(VDW )=16.471 E(CDIH)=31.968 E(NOE )=23.266 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1587.126 E(kin)=820.699 temperature=1023.531 | | Etotal =766.426 grad(E)=66.328 E(BOND)=268.256 E(ANGL)=350.847 | | E(IMPR)=79.220 E(VDW )=14.499 E(CDIH)=35.298 E(NOE )=18.306 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1582.779 E(kin)=793.972 temperature=990.197 | | Etotal =788.808 grad(E)=66.449 E(BOND)=263.841 E(ANGL)=369.358 | | E(IMPR)=84.057 E(VDW )=14.938 E(CDIH)=39.420 E(NOE )=17.193 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1573.821 E(kin)=788.038 temperature=982.798 | | Etotal =785.783 grad(E)=63.650 E(BOND)=244.855 E(ANGL)=398.889 | | E(IMPR)=71.372 E(VDW )=16.619 E(CDIH)=47.052 E(NOE )=6.996 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1600.810 E(kin)=794.348 temperature=990.667 | | Etotal =806.461 grad(E)=67.567 E(BOND)=238.099 E(ANGL)=398.488 | | E(IMPR)=91.940 E(VDW )=18.338 E(CDIH)=50.551 E(NOE )=9.045 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1599.459 E(kin)=835.789 temperature=1042.350 | | Etotal =763.670 grad(E)=64.099 E(BOND)=259.073 E(ANGL)=374.228 | | E(IMPR)=67.544 E(VDW )=17.601 E(CDIH)=32.812 E(NOE )=12.411 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1579.687 E(kin)=823.886 temperature=1027.506 | | Etotal =755.800 grad(E)=66.459 E(BOND)=281.986 E(ANGL)=323.046 | | E(IMPR)=86.194 E(VDW )=18.533 E(CDIH)=25.088 E(NOE )=20.954 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1583.377 E(kin)=802.561 temperature=1000.909 | | Etotal =780.816 grad(E)=67.929 E(BOND)=303.216 E(ANGL)=327.841 | | E(IMPR)=80.393 E(VDW )=18.703 E(CDIH)=28.908 E(NOE )=21.755 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1560.767 E(kin)=773.228 temperature=964.328 | | Etotal =787.538 grad(E)=67.524 E(BOND)=245.834 E(ANGL)=401.952 | | E(IMPR)=85.222 E(VDW )=17.610 E(CDIH)=22.069 E(NOE )=14.851 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1552.832 E(kin)=793.635 temperature=989.777 | | Etotal =759.198 grad(E)=65.316 E(BOND)=268.113 E(ANGL)=353.955 | | E(IMPR)=78.769 E(VDW )=17.459 E(CDIH)=29.849 E(NOE )=11.053 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1569.587 E(kin)=809.911 temperature=1010.077 | | Etotal =759.675 grad(E)=65.501 E(BOND)=277.820 E(ANGL)=345.357 | | E(IMPR)=83.024 E(VDW )=15.799 E(CDIH)=24.439 E(NOE )=13.237 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1595.635 E(kin)=835.288 temperature=1041.725 | | Etotal =760.347 grad(E)=61.644 E(BOND)=274.173 E(ANGL)=327.230 | | E(IMPR)=83.218 E(VDW )=15.017 E(CDIH)=31.077 E(NOE )=29.632 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1637.716 E(kin)=787.072 temperature=981.593 | | Etotal =850.644 grad(E)=68.403 E(BOND)=298.090 E(ANGL)=371.667 | | E(IMPR)=91.824 E(VDW )=16.562 E(CDIH)=35.661 E(NOE )=36.839 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1604.557 E(kin)=787.748 temperature=982.435 | | Etotal =816.810 grad(E)=68.098 E(BOND)=279.435 E(ANGL)=379.965 | | E(IMPR)=82.548 E(VDW )=15.922 E(CDIH)=32.489 E(NOE )=26.450 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1600.311 E(kin)=831.660 temperature=1037.200 | | Etotal =768.651 grad(E)=65.659 E(BOND)=268.729 E(ANGL)=345.302 | | E(IMPR)=80.387 E(VDW )=16.652 E(CDIH)=23.736 E(NOE )=33.846 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2945.247 E(kin)=772.719 temperature=963.692 | | Etotal =2172.528 grad(E)=155.792 E(BOND)=294.884 E(ANGL)=989.472 | | E(IMPR)=817.980 E(VDW )=17.285 E(CDIH)=27.602 E(NOE )=25.305 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1855.331 E(kin)=847.128 temperature=1056.491 | | Etotal =1008.203 grad(E)=104.476 E(BOND)=338.431 E(ANGL)=435.346 | | E(IMPR)=158.215 E(VDW )=16.430 E(CDIH)=35.437 E(NOE )=24.345 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1724.673 E(kin)=821.692 temperature=1024.769 | | Etotal =902.981 grad(E)=92.093 E(BOND)=253.887 E(ANGL)=398.738 | | E(IMPR)=173.752 E(VDW )=15.962 E(CDIH)=33.722 E(NOE )=26.919 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1700.428 E(kin)=835.082 temperature=1041.469 | | Etotal =865.346 grad(E)=95.246 E(BOND)=246.006 E(ANGL)=391.869 | | E(IMPR)=158.503 E(VDW )=15.188 E(CDIH)=30.141 E(NOE )=23.638 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1696.840 E(kin)=821.723 temperature=1024.807 | | Etotal =875.118 grad(E)=97.416 E(BOND)=278.788 E(ANGL)=368.174 | | E(IMPR)=144.940 E(VDW )=17.426 E(CDIH)=37.293 E(NOE )=28.497 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1689.102 E(kin)=808.251 temperature=1008.005 | | Etotal =880.851 grad(E)=99.725 E(BOND)=247.780 E(ANGL)=370.720 | | E(IMPR)=177.482 E(VDW )=18.145 E(CDIH)=39.368 E(NOE )=27.355 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1685.200 E(kin)=809.019 temperature=1008.964 | | Etotal =876.181 grad(E)=96.293 E(BOND)=285.482 E(ANGL)=388.823 | | E(IMPR)=124.930 E(VDW )=17.418 E(CDIH)=30.405 E(NOE )=29.123 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1694.527 E(kin)=768.633 temperature=958.596 | | Etotal =925.894 grad(E)=98.643 E(BOND)=269.883 E(ANGL)=408.892 | | E(IMPR)=176.087 E(VDW )=18.625 E(CDIH)=37.249 E(NOE )=15.158 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1700.680 E(kin)=805.710 temperature=1004.837 | | Etotal =894.970 grad(E)=100.041 E(BOND)=281.653 E(ANGL)=396.223 | | E(IMPR)=149.374 E(VDW )=18.542 E(CDIH)=36.532 E(NOE )=12.647 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1701.887 E(kin)=804.024 temperature=1002.734 | | Etotal =897.863 grad(E)=97.215 E(BOND)=277.864 E(ANGL)=438.704 | | E(IMPR)=109.736 E(VDW )=18.883 E(CDIH)=36.184 E(NOE )=16.492 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1686.444 E(kin)=774.217 temperature=965.561 | | Etotal =912.227 grad(E)=98.856 E(BOND)=287.820 E(ANGL)=410.649 | | E(IMPR)=144.782 E(VDW )=22.361 E(CDIH)=35.148 E(NOE )=11.467 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1712.106 E(kin)=798.231 temperature=995.510 | | Etotal =913.875 grad(E)=98.607 E(BOND)=288.620 E(ANGL)=418.869 | | E(IMPR)=129.549 E(VDW )=21.574 E(CDIH)=37.144 E(NOE )=18.119 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1721.586 E(kin)=832.740 temperature=1038.547 | | Etotal =888.847 grad(E)=98.394 E(BOND)=287.167 E(ANGL)=363.369 | | E(IMPR)=151.380 E(VDW )=21.547 E(CDIH)=48.104 E(NOE )=17.279 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1715.003 E(kin)=781.457 temperature=974.590 | | Etotal =933.546 grad(E)=103.370 E(BOND)=311.881 E(ANGL)=435.183 | | E(IMPR)=115.093 E(VDW )=19.320 E(CDIH)=38.492 E(NOE )=13.576 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1686.474 E(kin)=826.667 temperature=1030.973 | | Etotal =859.807 grad(E)=98.114 E(BOND)=303.279 E(ANGL)=372.856 | | E(IMPR)=112.631 E(VDW )=16.762 E(CDIH)=35.611 E(NOE )=18.668 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1689.926 E(kin)=778.907 temperature=971.409 | | Etotal =911.019 grad(E)=102.932 E(BOND)=287.522 E(ANGL)=421.637 | | E(IMPR)=137.403 E(VDW )=16.045 E(CDIH)=35.617 E(NOE )=12.796 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1678.994 E(kin)=835.725 temperature=1042.270 | | Etotal =843.269 grad(E)=99.365 E(BOND)=265.966 E(ANGL)=386.505 | | E(IMPR)=123.636 E(VDW )=15.881 E(CDIH)=32.705 E(NOE )=18.576 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1693.132 E(kin)=816.881 temperature=1018.769 | | Etotal =876.251 grad(E)=101.040 E(BOND)=256.654 E(ANGL)=424.141 | | E(IMPR)=135.092 E(VDW )=14.324 E(CDIH)=30.904 E(NOE )=15.135 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1694.991 E(kin)=781.443 temperature=974.572 | | Etotal =913.548 grad(E)=103.427 E(BOND)=314.709 E(ANGL)=406.813 | | E(IMPR)=118.688 E(VDW )=14.167 E(CDIH)=34.988 E(NOE )=24.184 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1679.433 E(kin)=782.026 temperature=975.299 | | Etotal =897.407 grad(E)=99.542 E(BOND)=292.527 E(ANGL)=421.791 | | E(IMPR)=126.286 E(VDW )=13.686 E(CDIH)=27.766 E(NOE )=15.351 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1684.208 E(kin)=785.142 temperature=979.185 | | Etotal =899.067 grad(E)=98.006 E(BOND)=306.324 E(ANGL)=403.943 | | E(IMPR)=131.891 E(VDW )=13.199 E(CDIH)=26.158 E(NOE )=17.552 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1679.222 E(kin)=834.317 temperature=1040.514 | | Etotal =844.905 grad(E)=94.730 E(BOND)=282.150 E(ANGL)=399.787 | | E(IMPR)=95.698 E(VDW )=13.209 E(CDIH)=29.467 E(NOE )=24.593 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1698.999 E(kin)=786.479 temperature=980.853 | | Etotal =912.520 grad(E)=99.446 E(BOND)=285.884 E(ANGL)=440.420 | | E(IMPR)=117.619 E(VDW )=13.802 E(CDIH)=32.900 E(NOE )=21.896 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1711.264 E(kin)=819.350 temperature=1021.848 | | Etotal =891.914 grad(E)=99.332 E(BOND)=315.464 E(ANGL)=376.462 | | E(IMPR)=130.747 E(VDW )=15.247 E(CDIH)=31.644 E(NOE )=22.351 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1691.804 E(kin)=834.350 temperature=1040.555 | | Etotal =857.455 grad(E)=94.920 E(BOND)=291.927 E(ANGL)=393.352 | | E(IMPR)=101.408 E(VDW )=15.938 E(CDIH)=34.451 E(NOE )=20.378 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1701.947 E(kin)=817.956 temperature=1020.109 | | Etotal =883.991 grad(E)=96.129 E(BOND)=282.056 E(ANGL)=409.846 | | E(IMPR)=125.993 E(VDW )=14.897 E(CDIH)=35.935 E(NOE )=15.264 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1707.969 E(kin)=807.830 temperature=1007.481 | | Etotal =900.139 grad(E)=93.059 E(BOND)=306.461 E(ANGL)=407.609 | | E(IMPR)=103.234 E(VDW )=15.554 E(CDIH)=45.280 E(NOE )=22.002 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1733.692 E(kin)=796.048 temperature=992.787 | | Etotal =937.644 grad(E)=103.144 E(BOND)=308.884 E(ANGL)=463.992 | | E(IMPR)=96.017 E(VDW )=13.975 E(CDIH)=38.520 E(NOE )=16.257 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1701.497 E(kin)=847.943 temperature=1057.508 | | Etotal =853.554 grad(E)=92.962 E(BOND)=258.408 E(ANGL)=413.858 | | E(IMPR)=110.566 E(VDW )=13.355 E(CDIH)=33.243 E(NOE )=24.123 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1690.622 E(kin)=854.221 temperature=1065.337 | | Etotal =836.401 grad(E)=92.845 E(BOND)=266.583 E(ANGL)=410.554 | | E(IMPR)=100.602 E(VDW )=13.445 E(CDIH)=28.505 E(NOE )=16.712 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1700.702 E(kin)=824.936 temperature=1028.814 | | Etotal =875.766 grad(E)=93.390 E(BOND)=287.073 E(ANGL)=387.299 | | E(IMPR)=124.687 E(VDW )=14.299 E(CDIH)=33.598 E(NOE )=28.811 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1691.903 E(kin)=757.338 temperature=944.510 | | Etotal =934.566 grad(E)=100.361 E(BOND)=275.098 E(ANGL)=472.842 | | E(IMPR)=115.343 E(VDW )=15.272 E(CDIH)=30.627 E(NOE )=25.383 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1693.580 E(kin)=817.085 temperature=1019.023 | | Etotal =876.495 grad(E)=98.316 E(BOND)=275.036 E(ANGL)=424.300 | | E(IMPR)=107.464 E(VDW )=14.896 E(CDIH)=24.601 E(NOE )=30.198 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1690.151 E(kin)=811.639 temperature=1012.231 | | Etotal =878.512 grad(E)=97.967 E(BOND)=320.661 E(ANGL)=397.938 | | E(IMPR)=105.937 E(VDW )=16.124 E(CDIH)=21.219 E(NOE )=16.633 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1690.991 E(kin)=786.756 temperature=981.199 | | Etotal =904.235 grad(E)=102.937 E(BOND)=315.680 E(ANGL)=407.919 | | E(IMPR)=113.560 E(VDW )=17.174 E(CDIH)=23.457 E(NOE )=26.444 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1719.863 E(kin)=802.953 temperature=1001.399 | | Etotal =916.910 grad(E)=96.813 E(BOND)=314.401 E(ANGL)=412.118 | | E(IMPR)=124.931 E(VDW )=20.254 E(CDIH)=27.585 E(NOE )=17.620 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1662.213 E(kin)=820.791 temperature=1023.645 | | Etotal =841.422 grad(E)=93.125 E(BOND)=279.124 E(ANGL)=395.027 | | E(IMPR)=100.307 E(VDW )=18.813 E(CDIH)=24.986 E(NOE )=23.165 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1690.420 E(kin)=787.091 temperature=981.616 | | Etotal =903.329 grad(E)=99.604 E(BOND)=300.922 E(ANGL)=426.598 | | E(IMPR)=109.871 E(VDW )=16.992 E(CDIH)=33.609 E(NOE )=15.337 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1686.683 E(kin)=755.114 temperature=941.736 | | Etotal =931.569 grad(E)=100.895 E(BOND)=296.045 E(ANGL)=423.691 | | E(IMPR)=139.897 E(VDW )=14.779 E(CDIH)=35.420 E(NOE )=21.736 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1702.141 E(kin)=825.371 temperature=1029.357 | | Etotal =876.770 grad(E)=97.124 E(BOND)=299.807 E(ANGL)=381.936 | | E(IMPR)=121.739 E(VDW )=14.966 E(CDIH)=35.197 E(NOE )=23.125 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1701.525 E(kin)=774.161 temperature=965.491 | | Etotal =927.364 grad(E)=101.191 E(BOND)=299.684 E(ANGL)=415.964 | | E(IMPR)=125.396 E(VDW )=15.693 E(CDIH)=35.571 E(NOE )=35.057 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1700.189 E(kin)=810.079 temperature=1010.286 | | Etotal =890.110 grad(E)=98.270 E(BOND)=236.481 E(ANGL)=469.278 | | E(IMPR)=96.858 E(VDW )=15.658 E(CDIH)=38.636 E(NOE )=33.200 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1719.203 E(kin)=796.742 temperature=993.652 | | Etotal =922.462 grad(E)=102.362 E(BOND)=333.230 E(ANGL)=383.288 | | E(IMPR)=126.300 E(VDW )=15.525 E(CDIH)=39.547 E(NOE )=24.572 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1698.477 E(kin)=797.216 temperature=994.244 | | Etotal =901.261 grad(E)=100.251 E(BOND)=270.616 E(ANGL)=440.294 | | E(IMPR)=124.110 E(VDW )=15.978 E(CDIH)=30.266 E(NOE )=19.997 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1683.694 E(kin)=807.606 temperature=1007.202 | | Etotal =876.087 grad(E)=101.253 E(BOND)=281.361 E(ANGL)=413.663 | | E(IMPR)=117.303 E(VDW )=14.804 E(CDIH)=29.836 E(NOE )=19.122 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1677.719 E(kin)=827.004 temperature=1031.393 | | Etotal =850.715 grad(E)=94.787 E(BOND)=284.470 E(ANGL)=393.256 | | E(IMPR)=107.367 E(VDW )=14.783 E(CDIH)=28.560 E(NOE )=22.279 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1687.456 E(kin)=819.836 temperature=1022.455 | | Etotal =867.620 grad(E)=96.303 E(BOND)=291.700 E(ANGL)=396.412 | | E(IMPR)=115.177 E(VDW )=14.580 E(CDIH)=19.805 E(NOE )=29.945 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1671.657 E(kin)=804.860 temperature=1003.777 | | Etotal =866.796 grad(E)=95.408 E(BOND)=304.238 E(ANGL)=399.302 | | E(IMPR)=100.105 E(VDW )=15.714 E(CDIH)=24.396 E(NOE )=23.041 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1702.578 E(kin)=794.359 temperature=990.680 | | Etotal =908.220 grad(E)=101.991 E(BOND)=255.906 E(ANGL)=453.898 | | E(IMPR)=128.685 E(VDW )=16.212 E(CDIH)=32.403 E(NOE )=21.115 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1704.827 E(kin)=839.840 temperature=1047.403 | | Etotal =864.987 grad(E)=98.781 E(BOND)=287.316 E(ANGL)=383.935 | | E(IMPR)=124.282 E(VDW )=15.492 E(CDIH)=24.618 E(NOE )=29.344 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1686.081 E(kin)=829.442 temperature=1034.434 | | Etotal =856.639 grad(E)=97.242 E(BOND)=280.491 E(ANGL)=413.332 | | E(IMPR)=99.451 E(VDW )=15.218 E(CDIH)=24.119 E(NOE )=24.029 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1688.595 E(kin)=814.319 temperature=1015.573 | | Etotal =874.277 grad(E)=97.740 E(BOND)=281.740 E(ANGL)=418.769 | | E(IMPR)=114.446 E(VDW )=14.170 E(CDIH)=30.844 E(NOE )=14.308 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1695.702 E(kin)=816.436 temperature=1018.214 | | Etotal =879.266 grad(E)=98.884 E(BOND)=249.021 E(ANGL)=421.574 | | E(IMPR)=142.544 E(VDW )=14.925 E(CDIH)=31.992 E(NOE )=19.210 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1700.146 E(kin)=785.836 temperature=980.051 | | Etotal =914.310 grad(E)=98.511 E(BOND)=293.262 E(ANGL)=426.559 | | E(IMPR)=115.094 E(VDW )=16.698 E(CDIH)=37.114 E(NOE )=25.582 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1720.920 E(kin)=824.825 temperature=1028.676 | | Etotal =896.095 grad(E)=99.834 E(BOND)=290.807 E(ANGL)=430.324 | | E(IMPR)=93.491 E(VDW )=18.104 E(CDIH)=40.752 E(NOE )=22.617 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1735.110 E(kin)=739.196 temperature=921.884 | | Etotal =995.914 grad(E)=105.705 E(BOND)=294.976 E(ANGL)=486.794 | | E(IMPR)=134.185 E(VDW )=19.254 E(CDIH)=38.043 E(NOE )=22.661 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1698.533 E(kin)=851.695 temperature=1062.187 | | Etotal =846.838 grad(E)=93.857 E(BOND)=293.193 E(ANGL)=375.546 | | E(IMPR)=99.551 E(VDW )=19.025 E(CDIH)=39.260 E(NOE )=20.263 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1719.685 E(kin)=788.784 temperature=983.728 | | Etotal =930.901 grad(E)=100.388 E(BOND)=296.817 E(ANGL)=427.992 | | E(IMPR)=119.447 E(VDW )=18.934 E(CDIH)=43.690 E(NOE )=24.020 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1698.997 E(kin)=826.775 temperature=1031.108 | | Etotal =872.222 grad(E)=99.129 E(BOND)=244.993 E(ANGL)=455.007 | | E(IMPR)=94.874 E(VDW )=19.223 E(CDIH)=42.567 E(NOE )=15.557 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1690.126 E(kin)=774.149 temperature=965.476 | | Etotal =915.977 grad(E)=100.007 E(BOND)=298.413 E(ANGL)=436.577 | | E(IMPR)=108.813 E(VDW )=19.259 E(CDIH)=38.115 E(NOE )=14.800 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1728.117 E(kin)=809.879 temperature=1010.037 | | Etotal =918.237 grad(E)=104.083 E(BOND)=313.380 E(ANGL)=407.773 | | E(IMPR)=119.138 E(VDW )=19.862 E(CDIH)=42.481 E(NOE )=15.603 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1723.731 E(kin)=790.348 temperature=985.678 | | Etotal =933.383 grad(E)=99.019 E(BOND)=320.012 E(ANGL)=431.461 | | E(IMPR)=103.823 E(VDW )=21.122 E(CDIH)=40.340 E(NOE )=16.625 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1701.623 E(kin)=824.009 temperature=1027.658 | | Etotal =877.614 grad(E)=96.075 E(BOND)=273.595 E(ANGL)=402.395 | | E(IMPR)=136.251 E(VDW )=20.080 E(CDIH)=33.270 E(NOE )=12.022 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1692.605 E(kin)=777.905 temperature=970.160 | | Etotal =914.701 grad(E)=99.692 E(BOND)=312.974 E(ANGL)=436.551 | | E(IMPR)=97.968 E(VDW )=18.363 E(CDIH)=33.329 E(NOE )=15.517 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1716.190 E(kin)=748.258 temperature=933.186 | | Etotal =967.932 grad(E)=100.945 E(BOND)=312.188 E(ANGL)=481.594 | | E(IMPR)=97.348 E(VDW )=18.465 E(CDIH)=35.316 E(NOE )=23.021 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1693.295 E(kin)=821.274 temperature=1024.248 | | Etotal =872.021 grad(E)=97.862 E(BOND)=288.479 E(ANGL)=384.537 | | E(IMPR)=112.315 E(VDW )=19.945 E(CDIH)=37.939 E(NOE )=28.807 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1719.585 E(kin)=787.506 temperature=982.134 | | Etotal =932.079 grad(E)=103.310 E(BOND)=269.860 E(ANGL)=466.679 | | E(IMPR)=114.305 E(VDW )=19.730 E(CDIH)=33.916 E(NOE )=27.589 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1687.506 E(kin)=838.972 temperature=1046.319 | | Etotal =848.534 grad(E)=95.703 E(BOND)=272.760 E(ANGL)=386.257 | | E(IMPR)=122.987 E(VDW )=17.065 E(CDIH)=28.845 E(NOE )=20.621 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1714.591 E(kin)=845.663 temperature=1054.665 | | Etotal =868.927 grad(E)=97.227 E(BOND)=289.758 E(ANGL)=389.939 | | E(IMPR)=107.233 E(VDW )=14.845 E(CDIH)=28.954 E(NOE )=38.198 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1679.749 E(kin)=793.820 temperature=990.009 | | Etotal =885.929 grad(E)=94.593 E(BOND)=286.901 E(ANGL)=415.539 | | E(IMPR)=126.157 E(VDW )=15.033 E(CDIH)=28.083 E(NOE )=14.216 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1690.957 E(kin)=753.371 temperature=939.562 | | Etotal =937.586 grad(E)=100.339 E(BOND)=330.530 E(ANGL)=419.818 | | E(IMPR)=119.602 E(VDW )=17.466 E(CDIH)=33.583 E(NOE )=16.589 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1706.000 E(kin)=756.392 temperature=943.330 | | Etotal =949.608 grad(E)=107.594 E(BOND)=333.035 E(ANGL)=417.056 | | E(IMPR)=129.981 E(VDW )=18.981 E(CDIH)=23.943 E(NOE )=26.613 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1725.532 E(kin)=831.586 temperature=1037.108 | | Etotal =893.946 grad(E)=100.743 E(BOND)=317.381 E(ANGL)=391.232 | | E(IMPR)=109.480 E(VDW )=18.533 E(CDIH)=31.793 E(NOE )=25.527 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1721.737 E(kin)=761.350 temperature=949.514 | | Etotal =960.387 grad(E)=106.002 E(BOND)=324.320 E(ANGL)=458.592 | | E(IMPR)=115.897 E(VDW )=18.183 E(CDIH)=30.053 E(NOE )=13.343 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1685.506 E(kin)=844.461 temperature=1053.165 | | Etotal =841.045 grad(E)=95.053 E(BOND)=264.737 E(ANGL)=402.742 | | E(IMPR)=106.541 E(VDW )=19.770 E(CDIH)=30.309 E(NOE )=16.945 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1704.260 E(kin)=787.881 temperature=982.602 | | Etotal =916.378 grad(E)=99.434 E(BOND)=328.174 E(ANGL)=392.280 | | E(IMPR)=129.564 E(VDW )=19.004 E(CDIH)=29.329 E(NOE )=18.027 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1706.972 E(kin)=790.524 temperature=985.898 | | Etotal =916.448 grad(E)=102.723 E(BOND)=295.055 E(ANGL)=415.662 | | E(IMPR)=135.828 E(VDW )=19.021 E(CDIH)=29.817 E(NOE )=21.065 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1689.137 E(kin)=772.823 temperature=963.822 | | Etotal =916.314 grad(E)=99.256 E(BOND)=315.115 E(ANGL)=427.365 | | E(IMPR)=110.858 E(VDW )=18.826 E(CDIH)=29.057 E(NOE )=15.093 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1712.125 E(kin)=799.085 temperature=996.574 | | Etotal =913.040 grad(E)=100.847 E(BOND)=293.672 E(ANGL)=426.629 | | E(IMPR)=123.825 E(VDW )=18.738 E(CDIH)=36.954 E(NOE )=13.223 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1720.205 E(kin)=787.157 temperature=981.699 | | Etotal =933.048 grad(E)=100.217 E(BOND)=326.457 E(ANGL)=420.269 | | E(IMPR)=114.718 E(VDW )=16.809 E(CDIH)=41.112 E(NOE )=13.684 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1705.324 E(kin)=796.684 temperature=993.580 | | Etotal =908.640 grad(E)=100.656 E(BOND)=308.319 E(ANGL)=403.651 | | E(IMPR)=119.340 E(VDW )=16.477 E(CDIH)=40.258 E(NOE )=20.595 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1698.924 E(kin)=861.003 temperature=1073.795 | | Etotal =837.921 grad(E)=93.813 E(BOND)=257.152 E(ANGL)=392.299 | | E(IMPR)=117.990 E(VDW )=16.067 E(CDIH)=34.941 E(NOE )=19.472 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1698.936 E(kin)=782.046 temperature=975.324 | | Etotal =916.890 grad(E)=102.594 E(BOND)=299.936 E(ANGL)=421.482 | | E(IMPR)=125.242 E(VDW )=15.146 E(CDIH)=35.681 E(NOE )=19.403 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1695.256 E(kin)=813.138 temperature=1014.101 | | Etotal =882.118 grad(E)=101.501 E(BOND)=287.144 E(ANGL)=419.762 | | E(IMPR)=113.628 E(VDW )=15.717 E(CDIH)=30.542 E(NOE )=15.326 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1676.618 E(kin)=790.205 temperature=985.500 | | Etotal =886.413 grad(E)=100.666 E(BOND)=283.632 E(ANGL)=404.175 | | E(IMPR)=136.115 E(VDW )=16.726 E(CDIH)=29.313 E(NOE )=16.453 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1681.162 E(kin)=824.820 temperature=1028.671 | | Etotal =856.341 grad(E)=97.699 E(BOND)=286.441 E(ANGL)=373.326 | | E(IMPR)=139.201 E(VDW )=17.015 E(CDIH)=26.830 E(NOE )=13.529 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1689.467 E(kin)=820.401 temperature=1023.159 | | Etotal =869.065 grad(E)=95.675 E(BOND)=282.614 E(ANGL)=412.226 | | E(IMPR)=114.047 E(VDW )=17.951 E(CDIH)=26.129 E(NOE )=16.099 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1703.311 E(kin)=796.002 temperature=992.730 | | Etotal =907.309 grad(E)=102.143 E(BOND)=271.969 E(ANGL)=439.495 | | E(IMPR)=140.935 E(VDW )=18.590 E(CDIH)=29.346 E(NOE )=6.975 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1675.138 E(kin)=834.201 temperature=1040.369 | | Etotal =840.937 grad(E)=94.575 E(BOND)=258.298 E(ANGL)=403.198 | | E(IMPR)=115.933 E(VDW )=18.257 E(CDIH)=28.990 E(NOE )=16.261 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1697.914 E(kin)=809.451 temperature=1009.503 | | Etotal =888.463 grad(E)=98.416 E(BOND)=288.581 E(ANGL)=387.375 | | E(IMPR)=146.640 E(VDW )=17.902 E(CDIH)=30.097 E(NOE )=17.869 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1724.782 E(kin)=770.193 temperature=960.542 | | Etotal =954.589 grad(E)=106.197 E(BOND)=313.446 E(ANGL)=441.885 | | E(IMPR)=132.185 E(VDW )=17.247 E(CDIH)=33.247 E(NOE )=16.579 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1725.145 E(kin)=788.682 temperature=983.601 | | Etotal =936.462 grad(E)=105.155 E(BOND)=284.996 E(ANGL)=464.328 | | E(IMPR)=117.895 E(VDW )=15.816 E(CDIH)=36.766 E(NOE )=16.662 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1715.781 E(kin)=767.144 temperature=956.739 | | Etotal =948.637 grad(E)=102.406 E(BOND)=320.707 E(ANGL)=445.437 | | E(IMPR)=112.756 E(VDW )=14.714 E(CDIH)=36.937 E(NOE )=18.086 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1718.798 E(kin)=798.337 temperature=995.642 | | Etotal =920.461 grad(E)=102.746 E(BOND)=301.094 E(ANGL)=408.750 | | E(IMPR)=133.838 E(VDW )=14.651 E(CDIH)=31.506 E(NOE )=30.622 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1723.240 E(kin)=775.991 temperature=967.773 | | Etotal =947.249 grad(E)=102.492 E(BOND)=296.210 E(ANGL)=471.949 | | E(IMPR)=106.204 E(VDW )=14.428 E(CDIH)=41.439 E(NOE )=17.018 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1717.556 E(kin)=788.661 temperature=983.575 | | Etotal =928.895 grad(E)=105.216 E(BOND)=303.721 E(ANGL)=451.088 | | E(IMPR)=112.436 E(VDW )=14.835 E(CDIH)=38.955 E(NOE )=7.861 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1706.046 E(kin)=809.360 temperature=1009.389 | | Etotal =896.686 grad(E)=101.894 E(BOND)=285.479 E(ANGL)=427.201 | | E(IMPR)=115.092 E(VDW )=15.751 E(CDIH)=40.912 E(NOE )=12.251 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1711.469 E(kin)=764.363 temperature=953.272 | | Etotal =947.105 grad(E)=104.584 E(BOND)=349.633 E(ANGL)=413.625 | | E(IMPR)=117.019 E(VDW )=17.966 E(CDIH)=34.149 E(NOE )=14.714 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1710.367 E(kin)=772.116 temperature=962.941 | | Etotal =938.251 grad(E)=104.440 E(BOND)=296.318 E(ANGL)=449.280 | | E(IMPR)=125.009 E(VDW )=18.656 E(CDIH)=32.089 E(NOE )=16.900 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1711.840 E(kin)=774.409 temperature=965.800 | | Etotal =937.431 grad(E)=103.074 E(BOND)=299.385 E(ANGL)=427.138 | | E(IMPR)=139.898 E(VDW )=18.688 E(CDIH)=32.510 E(NOE )=19.812 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1710.180 E(kin)=788.266 temperature=983.081 | | Etotal =921.914 grad(E)=98.917 E(BOND)=292.870 E(ANGL)=460.430 | | E(IMPR)=105.662 E(VDW )=17.114 E(CDIH)=31.792 E(NOE )=14.047 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1713.358 E(kin)=799.819 temperature=997.490 | | Etotal =913.539 grad(E)=101.317 E(BOND)=286.744 E(ANGL)=443.142 | | E(IMPR)=111.694 E(VDW )=15.821 E(CDIH)=33.367 E(NOE )=22.772 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1706.491 E(kin)=771.897 temperature=962.667 | | Etotal =934.594 grad(E)=102.245 E(BOND)=329.137 E(ANGL)=448.149 | | E(IMPR)=87.880 E(VDW )=15.124 E(CDIH)=37.338 E(NOE )=16.966 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1703.289 E(kin)=768.551 temperature=958.494 | | Etotal =934.738 grad(E)=98.255 E(BOND)=322.907 E(ANGL)=436.000 | | E(IMPR)=106.983 E(VDW )=13.765 E(CDIH)=34.419 E(NOE )=20.664 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1727.580 E(kin)=823.773 temperature=1027.364 | | Etotal =903.807 grad(E)=101.214 E(BOND)=287.568 E(ANGL)=425.194 | | E(IMPR)=119.854 E(VDW )=14.478 E(CDIH)=36.693 E(NOE )=20.020 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1706.614 E(kin)=819.533 temperature=1022.076 | | Etotal =887.081 grad(E)=98.644 E(BOND)=343.999 E(ANGL)=369.720 | | E(IMPR)=103.199 E(VDW )=13.532 E(CDIH)=37.206 E(NOE )=19.425 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1684.548 E(kin)=812.811 temperature=1013.693 | | Etotal =871.738 grad(E)=98.558 E(BOND)=294.803 E(ANGL)=408.951 | | E(IMPR)=106.566 E(VDW )=14.630 E(CDIH)=31.063 E(NOE )=15.724 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1682.275 E(kin)=841.718 temperature=1049.744 | | Etotal =840.557 grad(E)=99.209 E(BOND)=273.756 E(ANGL)=420.804 | | E(IMPR)=87.881 E(VDW )=14.388 E(CDIH)=25.053 E(NOE )=18.675 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1676.246 E(kin)=810.333 temperature=1010.603 | | Etotal =865.913 grad(E)=100.629 E(BOND)=288.513 E(ANGL)=397.863 | | E(IMPR)=122.538 E(VDW )=14.215 E(CDIH)=26.449 E(NOE )=16.335 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1698.901 E(kin)=798.083 temperature=995.325 | | Etotal =900.818 grad(E)=102.103 E(BOND)=320.506 E(ANGL)=417.085 | | E(IMPR)=98.657 E(VDW )=14.163 E(CDIH)=30.602 E(NOE )=19.805 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1698.755 E(kin)=802.194 temperature=1000.452 | | Etotal =896.561 grad(E)=103.379 E(BOND)=303.740 E(ANGL)=420.001 | | E(IMPR)=118.700 E(VDW )=15.051 E(CDIH)=31.941 E(NOE )=7.127 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1685.431 E(kin)=808.041 temperature=1007.744 | | Etotal =877.390 grad(E)=96.923 E(BOND)=276.436 E(ANGL)=446.929 | | E(IMPR)=98.392 E(VDW )=16.262 E(CDIH)=29.381 E(NOE )=9.989 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1694.422 E(kin)=837.277 temperature=1044.206 | | Etotal =857.145 grad(E)=99.868 E(BOND)=299.623 E(ANGL)=371.593 | | E(IMPR)=116.807 E(VDW )=15.698 E(CDIH)=30.893 E(NOE )=22.531 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1714.060 E(kin)=806.974 temperature=1006.414 | | Etotal =907.086 grad(E)=99.734 E(BOND)=288.758 E(ANGL)=445.798 | | E(IMPR)=114.625 E(VDW )=15.165 E(CDIH)=30.892 E(NOE )=11.849 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1709.434 E(kin)=818.662 temperature=1020.989 | | Etotal =890.772 grad(E)=98.472 E(BOND)=307.553 E(ANGL)=415.478 | | E(IMPR)=105.064 E(VDW )=13.658 E(CDIH)=30.528 E(NOE )=18.491 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1701.322 E(kin)=783.038 temperature=976.562 | | Etotal =918.283 grad(E)=96.673 E(BOND)=299.563 E(ANGL)=446.174 | | E(IMPR)=110.521 E(VDW )=15.265 E(CDIH)=26.005 E(NOE )=20.755 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1696.622 E(kin)=788.941 temperature=983.923 | | Etotal =907.681 grad(E)=100.286 E(BOND)=291.065 E(ANGL)=433.761 | | E(IMPR)=110.604 E(VDW )=15.721 E(CDIH)=27.720 E(NOE )=28.809 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1697.987 E(kin)=772.922 temperature=963.946 | | Etotal =925.064 grad(E)=100.674 E(BOND)=325.747 E(ANGL)=404.094 | | E(IMPR)=130.679 E(VDW )=16.933 E(CDIH)=33.482 E(NOE )=14.129 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1702.764 E(kin)=809.064 temperature=1009.020 | | Etotal =893.700 grad(E)=102.784 E(BOND)=324.604 E(ANGL)=402.005 | | E(IMPR)=105.769 E(VDW )=16.280 E(CDIH)=30.110 E(NOE )=14.932 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1686.331 E(kin)=794.271 temperature=990.571 | | Etotal =892.060 grad(E)=100.447 E(BOND)=310.544 E(ANGL)=414.427 | | E(IMPR)=106.761 E(VDW )=15.324 E(CDIH)=28.761 E(NOE )=16.244 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1692.264 E(kin)=789.473 temperature=984.587 | | Etotal =902.791 grad(E)=99.183 E(BOND)=327.476 E(ANGL)=396.476 | | E(IMPR)=115.055 E(VDW )=15.704 E(CDIH)=33.920 E(NOE )=14.159 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1720.221 E(kin)=779.409 temperature=972.036 | | Etotal =940.812 grad(E)=99.271 E(BOND)=293.851 E(ANGL)=445.081 | | E(IMPR)=117.524 E(VDW )=15.846 E(CDIH)=36.422 E(NOE )=32.089 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1718.431 E(kin)=815.735 temperature=1017.340 | | Etotal =902.696 grad(E)=102.840 E(BOND)=294.584 E(ANGL)=416.457 | | E(IMPR)=130.796 E(VDW )=15.304 E(CDIH)=27.018 E(NOE )=18.537 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1705.298 E(kin)=849.438 temperature=1059.372 | | Etotal =855.861 grad(E)=104.715 E(BOND)=271.591 E(ANGL)=389.264 | | E(IMPR)=129.623 E(VDW )=15.336 E(CDIH)=29.397 E(NOE )=20.649 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1694.299 E(kin)=840.819 temperature=1048.624 | | Etotal =853.479 grad(E)=100.426 E(BOND)=285.350 E(ANGL)=385.392 | | E(IMPR)=127.848 E(VDW )=14.637 E(CDIH)=29.604 E(NOE )=10.649 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1678.337 E(kin)=844.874 temperature=1053.680 | | Etotal =833.463 grad(E)=97.374 E(BOND)=293.660 E(ANGL)=381.981 | | E(IMPR)=100.873 E(VDW )=13.888 E(CDIH)=24.425 E(NOE )=18.637 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1712.211 E(kin)=767.255 temperature=956.878 | | Etotal =944.956 grad(E)=106.533 E(BOND)=294.115 E(ANGL)=446.576 | | E(IMPR)=135.797 E(VDW )=13.725 E(CDIH)=27.175 E(NOE )=27.567 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1697.796 E(kin)=840.186 temperature=1047.834 | | Etotal =857.610 grad(E)=97.593 E(BOND)=251.152 E(ANGL)=436.739 | | E(IMPR)=102.353 E(VDW )=13.922 E(CDIH)=31.901 E(NOE )=21.543 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1701.812 E(kin)=794.995 temperature=991.474 | | Etotal =906.817 grad(E)=100.795 E(BOND)=322.746 E(ANGL)=393.315 | | E(IMPR)=124.178 E(VDW )=13.865 E(CDIH)=32.905 E(NOE )=19.809 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1699.129 E(kin)=774.753 temperature=966.230 | | Etotal =924.376 grad(E)=101.861 E(BOND)=329.909 E(ANGL)=416.254 | | E(IMPR)=118.283 E(VDW )=14.067 E(CDIH)=29.387 E(NOE )=16.476 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1690.315 E(kin)=828.522 temperature=1033.286 | | Etotal =861.793 grad(E)=100.450 E(BOND)=278.659 E(ANGL)=398.447 | | E(IMPR)=120.618 E(VDW )=14.705 E(CDIH)=37.323 E(NOE )=12.041 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1697.080 E(kin)=823.124 temperature=1026.555 | | Etotal =873.956 grad(E)=102.697 E(BOND)=272.454 E(ANGL)=423.373 | | E(IMPR)=117.215 E(VDW )=13.801 E(CDIH)=35.318 E(NOE )=11.794 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1695.669 E(kin)=812.932 temperature=1013.844 | | Etotal =882.737 grad(E)=95.950 E(BOND)=288.023 E(ANGL)=403.215 | | E(IMPR)=127.911 E(VDW )=12.978 E(CDIH)=33.238 E(NOE )=17.372 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1699.493 E(kin)=769.318 temperature=959.451 | | Etotal =930.175 grad(E)=99.674 E(BOND)=315.560 E(ANGL)=448.842 | | E(IMPR)=97.950 E(VDW )=13.422 E(CDIH)=37.752 E(NOE )=16.648 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3434.494 E(kin)=851.644 temperature=1062.123 | | Etotal =2582.850 grad(E)=136.299 E(BOND)=294.922 E(ANGL)=356.901 | | E(IMPR)=112.622 E(VDW )=7.658 E(CDIH)=1790.316 E(NOE )=20.431 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1546.263 E(kin)=773.751 temperature=964.979 | | Etotal =772.512 grad(E)=77.308 E(BOND)=155.672 E(ANGL)=367.969 | | E(IMPR)=99.280 E(VDW )=24.464 E(CDIH)=91.331 E(NOE )=33.796 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01577 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1555.361 E(kin)=773.751 temperature=964.979 | | Etotal =781.610 grad(E)=77.312 E(BOND)=155.672 E(ANGL)=367.969 | | E(IMPR)=99.280 E(VDW )=33.562 E(CDIH)=91.331 E(NOE )=33.796 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1466.314 E(kin)=694.044 temperature=865.573 | | Etotal =772.270 grad(E)=74.732 E(BOND)=200.832 E(ANGL)=336.206 | | E(IMPR)=67.591 E(VDW )=10.947 E(CDIH)=17.377 E(NOE )=139.318 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961748 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1469.778 E(kin)=694.044 temperature=865.573 | | Etotal =775.734 grad(E)=74.734 E(BOND)=200.832 E(ANGL)=336.206 | | E(IMPR)=67.591 E(VDW )=14.411 E(CDIH)=17.377 E(NOE )=139.318 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1421.214 E(kin)=681.457 temperature=849.876 | | Etotal =739.757 grad(E)=70.978 E(BOND)=216.103 E(ANGL)=312.690 | | E(IMPR)=57.489 E(VDW )=16.818 E(CDIH)=44.452 E(NOE )=92.205 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999854 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1426.724 E(kin)=681.457 temperature=849.876 | | Etotal =745.267 grad(E)=70.979 E(BOND)=216.103 E(ANGL)=312.690 | | E(IMPR)=57.489 E(VDW )=22.328 E(CDIH)=44.452 E(NOE )=92.205 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1323.656 E(kin)=653.024 temperature=814.415 | | Etotal =670.632 grad(E)=71.445 E(BOND)=187.138 E(ANGL)=305.214 | | E(IMPR)=65.333 E(VDW )=34.212 E(CDIH)=28.694 E(NOE )=50.040 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01802 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1335.700 E(kin)=653.024 temperature=814.415 | | Etotal =682.677 grad(E)=71.442 E(BOND)=187.138 E(ANGL)=305.214 | | E(IMPR)=65.333 E(VDW )=46.256 E(CDIH)=28.694 E(NOE )=50.040 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1285.007 E(kin)=604.515 temperature=753.917 | | Etotal =680.492 grad(E)=71.848 E(BOND)=183.522 E(ANGL)=306.895 | | E(IMPR)=73.231 E(VDW )=29.570 E(CDIH)=25.757 E(NOE )=61.517 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00522 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1294.886 E(kin)=604.515 temperature=753.917 | | Etotal =690.371 grad(E)=71.852 E(BOND)=183.522 E(ANGL)=306.895 | | E(IMPR)=73.231 E(VDW )=39.449 E(CDIH)=25.757 E(NOE )=61.517 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1208.732 E(kin)=551.202 temperature=687.429 | | Etotal =657.530 grad(E)=72.136 E(BOND)=187.932 E(ANGL)=301.849 | | E(IMPR)=69.377 E(VDW )=15.026 E(CDIH)=36.379 E(NOE )=46.967 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982041 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1212.627 E(kin)=551.202 temperature=687.429 | | Etotal =661.425 grad(E)=72.145 E(BOND)=187.932 E(ANGL)=301.849 | | E(IMPR)=69.377 E(VDW )=18.921 E(CDIH)=36.379 E(NOE )=46.967 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1110.861 E(kin)=516.813 temperature=644.540 | | Etotal =594.048 grad(E)=66.846 E(BOND)=171.637 E(ANGL)=251.638 | | E(IMPR)=61.469 E(VDW )=22.817 E(CDIH)=36.333 E(NOE )=50.153 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991600 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1117.146 E(kin)=516.813 temperature=644.540 | | Etotal =600.333 grad(E)=66.851 E(BOND)=171.637 E(ANGL)=251.638 | | E(IMPR)=61.469 E(VDW )=29.103 E(CDIH)=36.333 E(NOE )=50.153 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1071.939 E(kin)=488.768 temperature=609.565 | | Etotal =583.171 grad(E)=67.553 E(BOND)=145.607 E(ANGL)=262.639 | | E(IMPR)=58.188 E(VDW )=28.465 E(CDIH)=7.374 E(NOE )=80.898 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01594 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1080.071 E(kin)=488.768 temperature=609.565 | | Etotal =591.303 grad(E)=67.548 E(BOND)=145.607 E(ANGL)=262.639 | | E(IMPR)=58.188 E(VDW )=36.597 E(CDIH)=7.374 E(NOE )=80.898 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1011.302 E(kin)=414.726 temperature=517.224 | | Etotal =596.576 grad(E)=68.126 E(BOND)=180.635 E(ANGL)=234.714 | | E(IMPR)=61.622 E(VDW )=41.439 E(CDIH)=28.880 E(NOE )=49.285 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.940406 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1022.795 E(kin)=414.726 temperature=517.224 | | Etotal =608.068 grad(E)=68.146 E(BOND)=180.635 E(ANGL)=234.714 | | E(IMPR)=61.622 E(VDW )=52.931 E(CDIH)=28.880 E(NOE )=49.285 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=886.274 E(kin)=407.294 temperature=507.955 | | Etotal =478.979 grad(E)=62.783 E(BOND)=115.241 E(ANGL)=190.870 | | E(IMPR)=66.093 E(VDW )=23.523 E(CDIH)=18.445 E(NOE )=64.806 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01591 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=891.243 E(kin)=407.294 temperature=507.955 | | Etotal =483.949 grad(E)=62.789 E(BOND)=115.241 E(ANGL)=190.870 | | E(IMPR)=66.093 E(VDW )=28.493 E(CDIH)=18.445 E(NOE )=64.806 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=835.555 E(kin)=353.760 temperature=441.190 | | Etotal =481.795 grad(E)=61.666 E(BOND)=127.199 E(ANGL)=193.667 | | E(IMPR)=46.603 E(VDW )=41.387 E(CDIH)=38.897 E(NOE )=34.042 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980422 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=845.737 E(kin)=353.760 temperature=441.190 | | Etotal =491.977 grad(E)=61.692 E(BOND)=127.199 E(ANGL)=193.667 | | E(IMPR)=46.603 E(VDW )=51.568 E(CDIH)=38.897 E(NOE )=34.042 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=736.835 E(kin)=320.239 temperature=399.384 | | Etotal =416.596 grad(E)=57.897 E(BOND)=99.668 E(ANGL)=172.379 | | E(IMPR)=39.188 E(VDW )=28.202 E(CDIH)=22.349 E(NOE )=54.810 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998461 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=742.400 E(kin)=320.239 temperature=399.384 | | Etotal =422.161 grad(E)=57.928 E(BOND)=99.668 E(ANGL)=172.379 | | E(IMPR)=39.188 E(VDW )=33.767 E(CDIH)=22.349 E(NOE )=54.810 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=654.471 E(kin)=293.359 temperature=365.862 | | Etotal =361.111 grad(E)=53.831 E(BOND)=103.079 E(ANGL)=134.903 | | E(IMPR)=33.496 E(VDW )=18.051 E(CDIH)=21.984 E(NOE )=49.598 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04532 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=656.702 E(kin)=293.359 temperature=365.862 | | Etotal =363.343 grad(E)=53.839 E(BOND)=103.079 E(ANGL)=134.903 | | E(IMPR)=33.496 E(VDW )=20.283 E(CDIH)=21.984 E(NOE )=49.598 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=589.096 E(kin)=232.439 temperature=289.885 | | Etotal =356.657 grad(E)=53.675 E(BOND)=97.822 E(ANGL)=130.891 | | E(IMPR)=29.713 E(VDW )=21.254 E(CDIH)=15.724 E(NOE )=61.253 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966282 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=591.371 E(kin)=232.439 temperature=289.885 | | Etotal =358.932 grad(E)=53.694 E(BOND)=97.822 E(ANGL)=130.891 | | E(IMPR)=29.713 E(VDW )=23.530 E(CDIH)=15.724 E(NOE )=61.253 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=506.179 E(kin)=193.782 temperature=241.674 | | Etotal =312.397 grad(E)=50.264 E(BOND)=55.708 E(ANGL)=135.718 | | E(IMPR)=29.305 E(VDW )=14.209 E(CDIH)=16.939 E(NOE )=60.519 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966697 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=506.221 E(kin)=193.782 temperature=241.674 | | Etotal =312.439 grad(E)=50.274 E(BOND)=55.708 E(ANGL)=135.718 | | E(IMPR)=29.305 E(VDW )=14.252 E(CDIH)=16.939 E(NOE )=60.519 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=421.527 E(kin)=159.739 temperature=199.218 | | Etotal =261.788 grad(E)=47.054 E(BOND)=54.645 E(ANGL)=98.604 | | E(IMPR)=24.691 E(VDW )=8.746 E(CDIH)=13.176 E(NOE )=61.927 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996088 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=421.140 E(kin)=159.739 temperature=199.218 | | Etotal =261.401 grad(E)=47.055 E(BOND)=54.645 E(ANGL)=98.604 | | E(IMPR)=24.691 E(VDW )=8.359 E(CDIH)=13.176 E(NOE )=61.927 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.219 E(kin)=127.914 temperature=159.528 | | Etotal =219.305 grad(E)=39.788 E(BOND)=47.270 E(ANGL)=69.737 | | E(IMPR)=24.120 E(VDW )=7.763 E(CDIH)=12.588 E(NOE )=57.826 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06352 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=345.942 E(kin)=127.914 temperature=159.528 | | Etotal =218.028 grad(E)=39.827 E(BOND)=47.270 E(ANGL)=69.737 | | E(IMPR)=24.120 E(VDW )=6.487 E(CDIH)=12.588 E(NOE )=57.826 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.214 E(kin)=79.139 temperature=98.698 | | Etotal =184.075 grad(E)=34.729 E(BOND)=27.258 E(ANGL)=62.622 | | E(IMPR)=16.362 E(VDW )=5.168 E(CDIH)=14.322 E(NOE )=58.343 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986976 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =126.845 grad(E)=2.581 E(BOND)=4.238 E(ANGL)=21.106 | | E(IMPR)=4.188 E(VDW )=27.281 E(CDIH)=13.638 E(NOE )=56.394 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =122.751 grad(E)=1.576 E(BOND)=4.576 E(ANGL)=21.201 | | E(IMPR)=3.753 E(VDW )=24.261 E(CDIH)=12.098 E(NOE )=56.863 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =120.743 grad(E)=1.175 E(BOND)=4.341 E(ANGL)=20.475 | | E(IMPR)=3.545 E(VDW )=23.970 E(CDIH)=11.029 E(NOE )=57.382 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =119.474 grad(E)=1.112 E(BOND)=4.399 E(ANGL)=20.597 | | E(IMPR)=3.393 E(VDW )=22.969 E(CDIH)=10.997 E(NOE )=57.119 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.453 grad(E)=1.218 E(BOND)=4.144 E(ANGL)=20.285 | | E(IMPR)=3.182 E(VDW )=22.505 E(CDIH)=11.083 E(NOE )=57.254 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =117.189 grad(E)=1.048 E(BOND)=3.946 E(ANGL)=20.126 | | E(IMPR)=3.445 E(VDW )=20.906 E(CDIH)=10.782 E(NOE )=57.984 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =116.288 grad(E)=0.843 E(BOND)=3.585 E(ANGL)=19.663 | | E(IMPR)=3.383 E(VDW )=20.240 E(CDIH)=10.324 E(NOE )=59.093 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.705 grad(E)=0.804 E(BOND)=3.822 E(ANGL)=19.253 | | E(IMPR)=3.260 E(VDW )=20.128 E(CDIH)=10.096 E(NOE )=59.145 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =115.258 grad(E)=0.732 E(BOND)=3.836 E(ANGL)=19.350 | | E(IMPR)=3.229 E(VDW )=19.906 E(CDIH)=10.461 E(NOE )=58.476 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =114.882 grad(E)=0.482 E(BOND)=3.850 E(ANGL)=19.499 | | E(IMPR)=3.219 E(VDW )=19.647 E(CDIH)=10.666 E(NOE )=58.002 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =114.567 grad(E)=0.736 E(BOND)=3.775 E(ANGL)=19.478 | | E(IMPR)=3.222 E(VDW )=19.565 E(CDIH)=10.517 E(NOE )=58.010 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =114.172 grad(E)=0.516 E(BOND)=3.695 E(ANGL)=19.509 | | E(IMPR)=3.151 E(VDW )=19.199 E(CDIH)=10.513 E(NOE )=58.105 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0001 ----------------------- | Etotal =113.908 grad(E)=0.564 E(BOND)=3.703 E(ANGL)=19.525 | | E(IMPR)=3.222 E(VDW )=18.846 E(CDIH)=10.903 E(NOE )=57.709 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =113.688 grad(E)=0.363 E(BOND)=3.750 E(ANGL)=19.255 | | E(IMPR)=3.130 E(VDW )=18.689 E(CDIH)=11.519 E(NOE )=57.345 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =113.513 grad(E)=0.442 E(BOND)=3.864 E(ANGL)=19.106 | | E(IMPR)=3.088 E(VDW )=18.695 E(CDIH)=11.699 E(NOE )=57.061 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.331 grad(E)=0.424 E(BOND)=3.966 E(ANGL)=18.691 | | E(IMPR)=3.132 E(VDW )=18.794 E(CDIH)=11.651 E(NOE )=57.097 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0001 ----------------------- | Etotal =113.153 grad(E)=0.409 E(BOND)=3.902 E(ANGL)=18.499 | | E(IMPR)=3.084 E(VDW )=18.597 E(CDIH)=11.618 E(NOE )=57.452 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =113.004 grad(E)=0.535 E(BOND)=3.828 E(ANGL)=18.512 | | E(IMPR)=3.072 E(VDW )=18.676 E(CDIH)=11.611 E(NOE )=57.305 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.851 grad(E)=0.431 E(BOND)=3.798 E(ANGL)=18.417 | | E(IMPR)=3.116 E(VDW )=18.408 E(CDIH)=11.803 E(NOE )=57.309 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.650 grad(E)=0.610 E(BOND)=3.853 E(ANGL)=18.460 | | E(IMPR)=3.118 E(VDW )=18.318 E(CDIH)=11.741 E(NOE )=57.160 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =112.374 grad(E)=0.624 E(BOND)=4.098 E(ANGL)=18.481 | | E(IMPR)=3.102 E(VDW )=17.924 E(CDIH)=11.276 E(NOE )=57.494 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.990 grad(E)=0.777 E(BOND)=3.939 E(ANGL)=18.486 | | E(IMPR)=3.188 E(VDW )=17.548 E(CDIH)=11.115 E(NOE )=57.712 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =111.671 grad(E)=0.571 E(BOND)=3.889 E(ANGL)=18.658 | | E(IMPR)=3.161 E(VDW )=17.195 E(CDIH)=10.840 E(NOE )=57.928 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =111.407 grad(E)=0.490 E(BOND)=3.762 E(ANGL)=18.631 | | E(IMPR)=3.189 E(VDW )=16.967 E(CDIH)=10.567 E(NOE )=58.291 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =111.179 grad(E)=0.524 E(BOND)=3.497 E(ANGL)=18.720 | | E(IMPR)=3.208 E(VDW )=16.863 E(CDIH)=10.428 E(NOE )=58.463 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.935 grad(E)=0.651 E(BOND)=3.481 E(ANGL)=18.692 | | E(IMPR)=3.276 E(VDW )=16.889 E(CDIH)=10.234 E(NOE )=58.362 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.737 grad(E)=0.472 E(BOND)=3.533 E(ANGL)=18.673 | | E(IMPR)=3.282 E(VDW )=16.906 E(CDIH)=10.215 E(NOE )=58.129 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.586 grad(E)=0.492 E(BOND)=3.461 E(ANGL)=18.595 | | E(IMPR)=3.217 E(VDW )=16.812 E(CDIH)=10.444 E(NOE )=58.057 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.431 grad(E)=0.465 E(BOND)=3.555 E(ANGL)=18.514 | | E(IMPR)=3.235 E(VDW )=16.744 E(CDIH)=10.727 E(NOE )=57.656 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =110.281 grad(E)=0.335 E(BOND)=3.560 E(ANGL)=18.345 | | E(IMPR)=3.138 E(VDW )=16.684 E(CDIH)=10.935 E(NOE )=57.618 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.159 grad(E)=0.317 E(BOND)=3.636 E(ANGL)=18.135 | | E(IMPR)=3.166 E(VDW )=16.668 E(CDIH)=11.121 E(NOE )=57.433 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =110.053 grad(E)=0.326 E(BOND)=3.619 E(ANGL)=18.040 | | E(IMPR)=3.221 E(VDW )=16.739 E(CDIH)=11.314 E(NOE )=57.120 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =109.926 grad(E)=0.345 E(BOND)=3.613 E(ANGL)=18.056 | | E(IMPR)=3.219 E(VDW )=16.470 E(CDIH)=11.642 E(NOE )=56.925 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =109.795 grad(E)=0.375 E(BOND)=3.660 E(ANGL)=18.104 | | E(IMPR)=3.237 E(VDW )=16.366 E(CDIH)=11.850 E(NOE )=56.578 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =109.680 grad(E)=0.374 E(BOND)=3.693 E(ANGL)=18.149 | | E(IMPR)=3.246 E(VDW )=16.291 E(CDIH)=11.915 E(NOE )=56.385 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =109.507 grad(E)=0.450 E(BOND)=3.674 E(ANGL)=18.159 | | E(IMPR)=3.214 E(VDW )=15.852 E(CDIH)=11.886 E(NOE )=56.721 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.368 grad(E)=0.395 E(BOND)=3.753 E(ANGL)=18.108 | | E(IMPR)=3.213 E(VDW )=15.620 E(CDIH)=11.868 E(NOE )=56.805 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.239 grad(E)=0.396 E(BOND)=3.721 E(ANGL)=18.048 | | E(IMPR)=3.222 E(VDW )=15.400 E(CDIH)=11.815 E(NOE )=57.034 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =109.095 grad(E)=0.403 E(BOND)=3.605 E(ANGL)=17.878 | | E(IMPR)=3.193 E(VDW )=15.317 E(CDIH)=11.657 E(NOE )=57.444 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =108.933 grad(E)=0.379 E(BOND)=3.636 E(ANGL)=18.153 | | E(IMPR)=3.203 E(VDW )=15.262 E(CDIH)=11.316 E(NOE )=57.364 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.090 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.090 E(NOE)= 42.013 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.839951E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.201 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.864 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.896 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.866 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.782 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.78192 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.365593E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.490 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.490194 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.384 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.383505 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_74.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_74.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 75.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 967183334. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.02588 -0.17629 -0.03772 ang. mom. [amu A/ps] : 4073.70876 -44634.34860 74815.74776 kin. ener. [Kcal/mol] : 1.06639 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1602.778 E(kin)=823.249 temperature=1026.711 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1909.867 E(kin)=774.163 temperature=965.493 | | Etotal =1135.705 grad(E)=58.306 E(BOND)=235.315 E(ANGL)=366.528 | | E(IMPR)=84.339 E(VDW )=10.373 E(CDIH)=137.845 E(NOE )=301.305 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1829.351 E(kin)=859.304 temperature=1071.677 | | Etotal =970.046 grad(E)=55.834 E(BOND)=194.279 E(ANGL)=355.756 | | E(IMPR)=74.207 E(VDW )=12.171 E(CDIH)=113.377 E(NOE )=220.258 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1762.156 E(kin)=838.027 temperature=1045.141 | | Etotal =924.129 grad(E)=54.192 E(BOND)=179.141 E(ANGL)=381.912 | | E(IMPR)=76.331 E(VDW )=16.224 E(CDIH)=89.465 E(NOE )=181.056 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1730.882 E(kin)=790.401 temperature=985.745 | | Etotal =940.481 grad(E)=54.195 E(BOND)=199.800 E(ANGL)=393.877 | | E(IMPR)=84.999 E(VDW )=17.912 E(CDIH)=81.544 E(NOE )=162.349 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1697.391 E(kin)=794.263 temperature=990.560 | | Etotal =903.128 grad(E)=54.374 E(BOND)=187.824 E(ANGL)=349.920 | | E(IMPR)=65.119 E(VDW )=17.461 E(CDIH)=94.089 E(NOE )=188.714 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1654.273 E(kin)=817.345 temperature=1019.347 | | Etotal =836.928 grad(E)=50.476 E(BOND)=175.400 E(ANGL)=346.427 | | E(IMPR)=73.062 E(VDW )=19.866 E(CDIH)=80.415 E(NOE )=141.757 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1710.225 E(kin)=817.200 temperature=1019.166 | | Etotal =893.025 grad(E)=53.714 E(BOND)=199.261 E(ANGL)=362.366 | | E(IMPR)=97.105 E(VDW )=22.554 E(CDIH)=89.373 E(NOE )=122.365 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1699.519 E(kin)=824.012 temperature=1027.662 | | Etotal =875.507 grad(E)=54.212 E(BOND)=204.595 E(ANGL)=336.776 | | E(IMPR)=99.143 E(VDW )=20.376 E(CDIH)=84.936 E(NOE )=129.681 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1649.720 E(kin)=800.067 temperature=997.799 | | Etotal =849.653 grad(E)=55.260 E(BOND)=191.597 E(ANGL)=363.449 | | E(IMPR)=82.659 E(VDW )=21.099 E(CDIH)=57.624 E(NOE )=133.225 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1610.171 E(kin)=781.872 temperature=975.108 | | Etotal =828.298 grad(E)=53.772 E(BOND)=194.416 E(ANGL)=353.607 | | E(IMPR)=63.232 E(VDW )=19.809 E(CDIH)=79.531 E(NOE )=117.703 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1654.734 E(kin)=824.975 temperature=1028.863 | | Etotal =829.759 grad(E)=51.367 E(BOND)=171.500 E(ANGL)=369.177 | | E(IMPR)=87.223 E(VDW )=16.716 E(CDIH)=58.797 E(NOE )=126.346 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1635.055 E(kin)=804.305 temperature=1003.085 | | Etotal =830.750 grad(E)=54.022 E(BOND)=198.960 E(ANGL)=339.656 | | E(IMPR)=85.006 E(VDW )=15.817 E(CDIH)=50.592 E(NOE )=140.719 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1615.336 E(kin)=816.487 temperature=1018.277 | | Etotal =798.849 grad(E)=50.732 E(BOND)=158.919 E(ANGL)=336.469 | | E(IMPR)=78.503 E(VDW )=15.213 E(CDIH)=66.796 E(NOE )=142.950 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1619.788 E(kin)=777.497 temperature=969.652 | | Etotal =842.290 grad(E)=53.040 E(BOND)=183.238 E(ANGL)=335.753 | | E(IMPR)=82.778 E(VDW )=16.984 E(CDIH)=94.962 E(NOE )=128.576 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1689.385 E(kin)=819.116 temperature=1021.556 | | Etotal =870.269 grad(E)=54.947 E(BOND)=196.717 E(ANGL)=343.555 | | E(IMPR)=78.280 E(VDW )=17.057 E(CDIH)=98.493 E(NOE )=136.168 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1679.760 E(kin)=845.032 temperature=1053.878 | | Etotal =834.728 grad(E)=51.879 E(BOND)=176.362 E(ANGL)=326.347 | | E(IMPR)=95.371 E(VDW )=18.724 E(CDIH)=81.611 E(NOE )=136.314 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1627.239 E(kin)=795.331 temperature=991.892 | | Etotal =831.908 grad(E)=54.051 E(BOND)=207.046 E(ANGL)=345.148 | | E(IMPR)=71.328 E(VDW )=18.839 E(CDIH)=75.480 E(NOE )=114.068 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1666.513 E(kin)=794.184 temperature=990.462 | | Etotal =872.329 grad(E)=55.388 E(BOND)=208.849 E(ANGL)=344.318 | | E(IMPR)=112.442 E(VDW )=19.509 E(CDIH)=73.411 E(NOE )=113.799 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1648.328 E(kin)=785.626 temperature=979.789 | | Etotal =862.702 grad(E)=52.643 E(BOND)=196.832 E(ANGL)=386.736 | | E(IMPR)=91.550 E(VDW )=21.096 E(CDIH)=67.934 E(NOE )=98.554 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1678.729 E(kin)=805.577 temperature=1004.670 | | Etotal =873.152 grad(E)=53.261 E(BOND)=192.524 E(ANGL)=386.947 | | E(IMPR)=85.415 E(VDW )=24.169 E(CDIH)=76.072 E(NOE )=108.025 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1624.149 E(kin)=802.605 temperature=1000.965 | | Etotal =821.544 grad(E)=54.486 E(BOND)=209.783 E(ANGL)=338.819 | | E(IMPR)=87.475 E(VDW )=26.209 E(CDIH)=76.734 E(NOE )=82.524 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1553.604 E(kin)=850.664 temperature=1060.902 | | Etotal =702.940 grad(E)=49.292 E(BOND)=167.773 E(ANGL)=310.349 | | E(IMPR)=76.144 E(VDW )=24.199 E(CDIH)=96.836 E(NOE )=27.638 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1661.159 E(kin)=800.920 temperature=998.863 | | Etotal =860.239 grad(E)=53.947 E(BOND)=179.938 E(ANGL)=409.867 | | E(IMPR)=101.839 E(VDW )=22.555 E(CDIH)=115.242 E(NOE )=30.798 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1571.647 E(kin)=835.800 temperature=1042.364 | | Etotal =735.847 grad(E)=50.921 E(BOND)=197.591 E(ANGL)=289.579 | | E(IMPR)=100.687 E(VDW )=21.934 E(CDIH)=105.260 E(NOE )=20.796 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1552.674 E(kin)=789.050 temperature=984.059 | | Etotal =763.624 grad(E)=54.685 E(BOND)=190.316 E(ANGL)=370.885 | | E(IMPR)=77.647 E(VDW )=23.290 E(CDIH)=80.787 E(NOE )=20.698 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1571.619 E(kin)=790.605 temperature=985.999 | | Etotal =781.013 grad(E)=54.645 E(BOND)=210.474 E(ANGL)=362.536 | | E(IMPR)=81.713 E(VDW )=22.516 E(CDIH)=77.468 E(NOE )=26.307 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1560.144 E(kin)=794.849 temperature=991.292 | | Etotal =765.295 grad(E)=53.933 E(BOND)=175.136 E(ANGL)=369.060 | | E(IMPR)=95.350 E(VDW )=22.107 E(CDIH)=77.922 E(NOE )=25.721 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1572.745 E(kin)=764.369 temperature=953.279 | | Etotal =808.377 grad(E)=54.830 E(BOND)=193.822 E(ANGL)=390.155 | | E(IMPR)=84.967 E(VDW )=22.025 E(CDIH)=96.264 E(NOE )=21.143 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1585.663 E(kin)=801.102 temperature=999.090 | | Etotal =784.561 grad(E)=53.630 E(BOND)=194.429 E(ANGL)=349.698 | | E(IMPR)=85.014 E(VDW )=22.968 E(CDIH)=92.736 E(NOE )=39.718 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1575.199 E(kin)=788.018 temperature=982.773 | | Etotal =787.181 grad(E)=55.687 E(BOND)=215.089 E(ANGL)=334.284 | | E(IMPR)=89.241 E(VDW )=25.080 E(CDIH)=70.257 E(NOE )=53.230 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1554.329 E(kin)=778.694 temperature=971.144 | | Etotal =775.635 grad(E)=55.619 E(BOND)=204.813 E(ANGL)=356.244 | | E(IMPR)=96.117 E(VDW )=30.675 E(CDIH)=60.026 E(NOE )=27.761 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1551.668 E(kin)=843.636 temperature=1052.137 | | Etotal =708.031 grad(E)=51.546 E(BOND)=181.054 E(ANGL)=332.351 | | E(IMPR)=84.207 E(VDW )=36.279 E(CDIH)=54.948 E(NOE )=19.192 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1580.737 E(kin)=781.494 temperature=974.636 | | Etotal =799.243 grad(E)=52.615 E(BOND)=204.836 E(ANGL)=357.966 | | E(IMPR)=104.037 E(VDW )=37.754 E(CDIH)=74.223 E(NOE )=20.427 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1595.409 E(kin)=799.011 temperature=996.482 | | Etotal =796.398 grad(E)=53.605 E(BOND)=198.804 E(ANGL)=363.765 | | E(IMPR)=99.944 E(VDW )=40.902 E(CDIH)=75.580 E(NOE )=17.402 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1563.582 E(kin)=778.517 temperature=970.924 | | Etotal =785.064 grad(E)=55.556 E(BOND)=215.508 E(ANGL)=322.213 | | E(IMPR)=107.443 E(VDW )=43.747 E(CDIH)=71.951 E(NOE )=24.202 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1548.514 E(kin)=801.393 temperature=999.453 | | Etotal =747.122 grad(E)=53.602 E(BOND)=186.740 E(ANGL)=338.316 | | E(IMPR)=87.211 E(VDW )=49.180 E(CDIH)=64.505 E(NOE )=21.170 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1553.930 E(kin)=785.994 temperature=980.248 | | Etotal =767.936 grad(E)=55.186 E(BOND)=202.106 E(ANGL)=338.597 | | E(IMPR)=73.260 E(VDW )=44.475 E(CDIH)=85.528 E(NOE )=23.969 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1567.860 E(kin)=836.708 temperature=1043.496 | | Etotal =731.152 grad(E)=52.057 E(BOND)=206.915 E(ANGL)=313.158 | | E(IMPR)=75.212 E(VDW )=42.400 E(CDIH)=77.254 E(NOE )=16.212 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1589.441 E(kin)=823.022 temperature=1026.428 | | Etotal =766.418 grad(E)=56.248 E(BOND)=208.624 E(ANGL)=331.392 | | E(IMPR)=79.120 E(VDW )=43.879 E(CDIH)=76.845 E(NOE )=26.558 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1616.940 E(kin)=773.025 temperature=964.074 | | Etotal =843.915 grad(E)=58.420 E(BOND)=213.985 E(ANGL)=395.044 | | E(IMPR)=101.666 E(VDW )=45.442 E(CDIH)=78.489 E(NOE )=9.289 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1568.488 E(kin)=803.367 temperature=1001.915 | | Etotal =765.121 grad(E)=55.222 E(BOND)=207.378 E(ANGL)=341.977 | | E(IMPR)=77.532 E(VDW )=43.874 E(CDIH)=77.417 E(NOE )=16.942 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1654.072 E(kin)=800.562 temperature=998.417 | | Etotal =853.509 grad(E)=55.838 E(BOND)=193.761 E(ANGL)=422.607 | | E(IMPR)=102.879 E(VDW )=47.550 E(CDIH)=68.298 E(NOE )=18.414 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1646.597 E(kin)=793.204 temperature=989.240 | | Etotal =853.393 grad(E)=56.684 E(BOND)=200.940 E(ANGL)=447.010 | | E(IMPR)=63.258 E(VDW )=50.124 E(CDIH)=74.931 E(NOE )=17.131 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1630.471 E(kin)=780.469 temperature=973.358 | | Etotal =850.002 grad(E)=56.304 E(BOND)=209.511 E(ANGL)=354.994 | | E(IMPR)=124.976 E(VDW )=51.265 E(CDIH)=71.277 E(NOE )=37.979 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1597.022 E(kin)=805.436 temperature=1004.495 | | Etotal =791.587 grad(E)=56.350 E(BOND)=200.673 E(ANGL)=369.664 | | E(IMPR)=106.244 E(VDW )=45.973 E(CDIH)=45.205 E(NOE )=23.827 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1619.759 E(kin)=781.922 temperature=975.170 | | Etotal =837.836 grad(E)=59.589 E(BOND)=250.671 E(ANGL)=379.782 | | E(IMPR)=75.871 E(VDW )=45.297 E(CDIH)=43.883 E(NOE )=42.333 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1603.795 E(kin)=837.399 temperature=1044.358 | | Etotal =766.396 grad(E)=56.996 E(BOND)=216.426 E(ANGL)=341.619 | | E(IMPR)=86.495 E(VDW )=46.218 E(CDIH)=52.007 E(NOE )=23.631 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1594.104 E(kin)=838.564 temperature=1045.810 | | Etotal =755.540 grad(E)=55.233 E(BOND)=193.612 E(ANGL)=355.891 | | E(IMPR)=66.328 E(VDW )=48.660 E(CDIH)=73.046 E(NOE )=18.002 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1636.631 E(kin)=795.939 temperature=992.651 | | Etotal =840.692 grad(E)=57.417 E(BOND)=228.682 E(ANGL)=377.809 | | E(IMPR)=88.661 E(VDW )=49.413 E(CDIH)=74.571 E(NOE )=21.556 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1604.391 E(kin)=796.369 temperature=993.187 | | Etotal =808.022 grad(E)=58.208 E(BOND)=234.181 E(ANGL)=364.446 | | E(IMPR)=86.777 E(VDW )=47.684 E(CDIH)=55.624 E(NOE )=19.311 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1642.507 E(kin)=821.218 temperature=1024.178 | | Etotal =821.289 grad(E)=56.239 E(BOND)=225.874 E(ANGL)=346.931 | | E(IMPR)=130.145 E(VDW )=49.347 E(CDIH)=45.292 E(NOE )=23.700 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1583.746 E(kin)=809.434 temperature=1009.481 | | Etotal =774.312 grad(E)=56.783 E(BOND)=188.748 E(ANGL)=381.051 | | E(IMPR)=88.612 E(VDW )=49.421 E(CDIH)=45.284 E(NOE )=21.195 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1653.114 E(kin)=840.208 temperature=1047.861 | | Etotal =812.906 grad(E)=56.084 E(BOND)=186.634 E(ANGL)=375.758 | | E(IMPR)=101.438 E(VDW )=53.169 E(CDIH)=50.182 E(NOE )=45.726 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1635.939 E(kin)=801.278 temperature=999.310 | | Etotal =834.661 grad(E)=59.089 E(BOND)=246.799 E(ANGL)=375.829 | | E(IMPR)=92.553 E(VDW )=56.825 E(CDIH)=46.682 E(NOE )=15.973 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1593.508 E(kin)=770.969 temperature=961.510 | | Etotal =822.539 grad(E)=57.673 E(BOND)=252.254 E(ANGL)=329.856 | | E(IMPR)=99.699 E(VDW )=58.869 E(CDIH)=51.615 E(NOE )=30.246 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1618.320 E(kin)=815.130 temperature=1016.585 | | Etotal =803.190 grad(E)=59.317 E(BOND)=245.977 E(ANGL)=338.454 | | E(IMPR)=91.483 E(VDW )=59.929 E(CDIH)=40.931 E(NOE )=26.416 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1631.883 E(kin)=779.677 temperature=972.371 | | Etotal =852.206 grad(E)=58.712 E(BOND)=250.007 E(ANGL)=399.804 | | E(IMPR)=75.638 E(VDW )=59.657 E(CDIH)=37.880 E(NOE )=29.220 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1623.678 E(kin)=838.948 temperature=1046.290 | | Etotal =784.730 grad(E)=57.411 E(BOND)=221.909 E(ANGL)=353.330 | | E(IMPR)=80.448 E(VDW )=55.720 E(CDIH)=44.637 E(NOE )=28.686 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1655.102 E(kin)=806.200 temperature=1005.448 | | Etotal =848.902 grad(E)=61.120 E(BOND)=260.097 E(ANGL)=343.704 | | E(IMPR)=107.115 E(VDW )=52.022 E(CDIH)=58.319 E(NOE )=27.646 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1628.669 E(kin)=799.153 temperature=996.660 | | Etotal =829.516 grad(E)=58.351 E(BOND)=197.549 E(ANGL)=413.602 | | E(IMPR)=100.098 E(VDW )=42.558 E(CDIH)=51.681 E(NOE )=24.028 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1568.916 E(kin)=777.234 temperature=969.323 | | Etotal =791.683 grad(E)=56.271 E(BOND)=206.689 E(ANGL)=397.066 | | E(IMPR)=77.205 E(VDW )=34.984 E(CDIH)=49.510 E(NOE )=26.229 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1572.207 E(kin)=775.269 temperature=966.872 | | Etotal =796.938 grad(E)=57.460 E(BOND)=249.768 E(ANGL)=362.235 | | E(IMPR)=102.317 E(VDW )=32.999 E(CDIH)=36.682 E(NOE )=12.938 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1566.658 E(kin)=801.560 temperature=999.661 | | Etotal =765.098 grad(E)=55.247 E(BOND)=187.765 E(ANGL)=394.384 | | E(IMPR)=81.536 E(VDW )=32.032 E(CDIH)=41.522 E(NOE )=27.859 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1578.586 E(kin)=843.362 temperature=1051.794 | | Etotal =735.224 grad(E)=54.919 E(BOND)=210.830 E(ANGL)=323.456 | | E(IMPR)=93.260 E(VDW )=31.478 E(CDIH)=44.574 E(NOE )=31.627 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1569.884 E(kin)=838.633 temperature=1045.897 | | Etotal =731.251 grad(E)=53.340 E(BOND)=210.720 E(ANGL)=334.248 | | E(IMPR)=85.675 E(VDW )=30.565 E(CDIH)=47.745 E(NOE )=22.298 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1601.686 E(kin)=784.130 temperature=977.923 | | Etotal =817.556 grad(E)=57.454 E(BOND)=215.391 E(ANGL)=399.353 | | E(IMPR)=109.890 E(VDW )=28.384 E(CDIH)=40.469 E(NOE )=24.070 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1568.712 E(kin)=810.918 temperature=1011.332 | | Etotal =757.794 grad(E)=54.125 E(BOND)=188.257 E(ANGL)=405.767 | | E(IMPR)=72.177 E(VDW )=27.095 E(CDIH)=41.938 E(NOE )=22.560 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1577.962 E(kin)=812.314 temperature=1013.073 | | Etotal =765.648 grad(E)=56.742 E(BOND)=235.557 E(ANGL)=370.577 | | E(IMPR)=79.222 E(VDW )=26.858 E(CDIH)=38.473 E(NOE )=14.959 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1557.524 E(kin)=845.258 temperature=1054.159 | | Etotal =712.266 grad(E)=53.429 E(BOND)=196.630 E(ANGL)=336.639 | | E(IMPR)=101.713 E(VDW )=26.016 E(CDIH)=34.969 E(NOE )=16.299 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1557.642 E(kin)=778.819 temperature=971.300 | | Etotal =778.823 grad(E)=55.841 E(BOND)=183.399 E(ANGL)=413.428 | | E(IMPR)=107.102 E(VDW )=24.889 E(CDIH)=37.108 E(NOE )=12.898 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1567.222 E(kin)=804.829 temperature=1003.739 | | Etotal =762.393 grad(E)=56.098 E(BOND)=202.002 E(ANGL)=367.272 | | E(IMPR)=101.541 E(VDW )=22.320 E(CDIH)=57.133 E(NOE )=12.125 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1555.884 E(kin)=827.588 temperature=1032.122 | | Etotal =728.297 grad(E)=56.484 E(BOND)=208.006 E(ANGL)=365.562 | | E(IMPR)=79.160 E(VDW )=20.755 E(CDIH)=43.718 E(NOE )=11.095 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1579.216 E(kin)=787.351 temperature=981.941 | | Etotal =791.864 grad(E)=55.891 E(BOND)=212.455 E(ANGL)=427.536 | | E(IMPR)=74.853 E(VDW )=20.722 E(CDIH)=39.584 E(NOE )=16.714 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1551.263 E(kin)=822.094 temperature=1025.270 | | Etotal =729.169 grad(E)=54.639 E(BOND)=202.332 E(ANGL)=352.482 | | E(IMPR)=89.418 E(VDW )=19.399 E(CDIH)=49.678 E(NOE )=15.859 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1562.436 E(kin)=777.483 temperature=969.634 | | Etotal =784.954 grad(E)=56.741 E(BOND)=232.448 E(ANGL)=386.554 | | E(IMPR)=76.283 E(VDW )=18.724 E(CDIH)=49.524 E(NOE )=21.421 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1604.357 E(kin)=796.550 temperature=993.413 | | Etotal =807.808 grad(E)=57.826 E(BOND)=233.948 E(ANGL)=391.890 | | E(IMPR)=88.792 E(VDW )=18.186 E(CDIH)=54.970 E(NOE )=20.021 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1569.090 E(kin)=758.332 temperature=945.750 | | Etotal =810.758 grad(E)=58.211 E(BOND)=225.289 E(ANGL)=404.697 | | E(IMPR)=86.222 E(VDW )=15.787 E(CDIH)=45.292 E(NOE )=33.472 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1564.484 E(kin)=815.079 temperature=1016.521 | | Etotal =749.405 grad(E)=58.183 E(BOND)=240.209 E(ANGL)=345.691 | | E(IMPR)=97.203 E(VDW )=16.949 E(CDIH)=33.652 E(NOE )=15.701 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1553.701 E(kin)=821.598 temperature=1024.651 | | Etotal =732.104 grad(E)=54.968 E(BOND)=213.534 E(ANGL)=380.546 | | E(IMPR)=65.170 E(VDW )=16.959 E(CDIH)=45.330 E(NOE )=10.565 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1546.613 E(kin)=806.584 temperature=1005.927 | | Etotal =740.029 grad(E)=59.092 E(BOND)=218.808 E(ANGL)=333.209 | | E(IMPR)=94.948 E(VDW )=17.493 E(CDIH)=58.398 E(NOE )=17.174 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1546.266 E(kin)=835.746 temperature=1042.296 | | Etotal =710.519 grad(E)=54.929 E(BOND)=193.825 E(ANGL)=339.404 | | E(IMPR)=84.014 E(VDW )=18.082 E(CDIH)=51.845 E(NOE )=23.351 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1547.471 E(kin)=821.369 temperature=1024.367 | | Etotal =726.102 grad(E)=56.043 E(BOND)=197.036 E(ANGL)=358.253 | | E(IMPR)=83.397 E(VDW )=18.070 E(CDIH)=48.118 E(NOE )=21.227 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1564.056 E(kin)=820.448 temperature=1023.217 | | Etotal =743.608 grad(E)=58.345 E(BOND)=237.580 E(ANGL)=346.967 | | E(IMPR)=75.921 E(VDW )=17.610 E(CDIH)=50.621 E(NOE )=14.909 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1519.614 E(kin)=828.312 temperature=1033.025 | | Etotal =691.303 grad(E)=58.888 E(BOND)=225.312 E(ANGL)=299.007 | | E(IMPR)=76.104 E(VDW )=16.325 E(CDIH)=47.622 E(NOE )=26.933 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1531.130 E(kin)=858.015 temperature=1070.069 | | Etotal =673.115 grad(E)=55.644 E(BOND)=185.041 E(ANGL)=340.877 | | E(IMPR)=67.370 E(VDW )=15.593 E(CDIH)=42.044 E(NOE )=22.190 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1540.870 E(kin)=787.572 temperature=982.216 | | Etotal =753.298 grad(E)=61.177 E(BOND)=217.938 E(ANGL)=407.192 | | E(IMPR)=57.841 E(VDW )=16.516 E(CDIH)=36.702 E(NOE )=17.109 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1530.992 E(kin)=776.838 temperature=968.830 | | Etotal =754.153 grad(E)=59.662 E(BOND)=229.501 E(ANGL)=364.620 | | E(IMPR)=66.746 E(VDW )=16.444 E(CDIH)=41.476 E(NOE )=35.366 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1595.214 E(kin)=806.100 temperature=1005.323 | | Etotal =789.114 grad(E)=61.910 E(BOND)=248.288 E(ANGL)=359.028 | | E(IMPR)=86.943 E(VDW )=16.973 E(CDIH)=46.696 E(NOE )=31.186 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1567.068 E(kin)=781.777 temperature=974.990 | | Etotal =785.290 grad(E)=59.313 E(BOND)=213.779 E(ANGL)=382.284 | | E(IMPR)=97.401 E(VDW )=18.516 E(CDIH)=43.236 E(NOE )=30.075 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1570.256 E(kin)=817.506 temperature=1019.549 | | Etotal =752.750 grad(E)=63.369 E(BOND)=219.054 E(ANGL)=379.397 | | E(IMPR)=70.216 E(VDW )=20.069 E(CDIH)=40.085 E(NOE )=23.930 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1544.194 E(kin)=842.195 temperature=1050.339 | | Etotal =701.999 grad(E)=60.962 E(BOND)=236.776 E(ANGL)=318.167 | | E(IMPR)=75.447 E(VDW )=19.031 E(CDIH)=31.922 E(NOE )=20.656 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1569.695 E(kin)=785.304 temperature=979.387 | | Etotal =784.392 grad(E)=62.500 E(BOND)=242.614 E(ANGL)=376.309 | | E(IMPR)=82.240 E(VDW )=19.216 E(CDIH)=37.107 E(NOE )=26.906 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1543.531 E(kin)=819.194 temperature=1021.653 | | Etotal =724.337 grad(E)=62.217 E(BOND)=243.969 E(ANGL)=352.371 | | E(IMPR)=61.844 E(VDW )=16.668 E(CDIH)=32.686 E(NOE )=16.800 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1555.201 E(kin)=809.472 temperature=1009.528 | | Etotal =745.730 grad(E)=63.016 E(BOND)=255.054 E(ANGL)=339.815 | | E(IMPR)=75.480 E(VDW )=14.528 E(CDIH)=41.780 E(NOE )=19.072 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1542.672 E(kin)=824.192 temperature=1027.887 | | Etotal =718.480 grad(E)=59.854 E(BOND)=198.579 E(ANGL)=350.243 | | E(IMPR)=79.077 E(VDW )=13.906 E(CDIH)=53.056 E(NOE )=23.618 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1554.987 E(kin)=803.578 temperature=1002.178 | | Etotal =751.409 grad(E)=62.811 E(BOND)=252.926 E(ANGL)=355.301 | | E(IMPR)=67.239 E(VDW )=15.438 E(CDIH)=43.204 E(NOE )=17.301 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1535.411 E(kin)=818.293 temperature=1020.530 | | Etotal =717.118 grad(E)=61.328 E(BOND)=226.380 E(ANGL)=359.734 | | E(IMPR)=63.161 E(VDW )=16.683 E(CDIH)=36.827 E(NOE )=14.333 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1540.649 E(kin)=812.845 temperature=1013.735 | | Etotal =727.804 grad(E)=62.349 E(BOND)=263.560 E(ANGL)=314.682 | | E(IMPR)=78.360 E(VDW )=16.713 E(CDIH)=29.483 E(NOE )=25.006 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1535.400 E(kin)=810.200 temperature=1010.437 | | Etotal =725.201 grad(E)=63.875 E(BOND)=226.387 E(ANGL)=370.603 | | E(IMPR)=63.277 E(VDW )=16.240 E(CDIH)=26.982 E(NOE )=21.711 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1534.868 E(kin)=814.188 temperature=1015.411 | | Etotal =720.679 grad(E)=61.038 E(BOND)=236.571 E(ANGL)=336.233 | | E(IMPR)=72.197 E(VDW )=15.863 E(CDIH)=29.191 E(NOE )=30.623 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1561.623 E(kin)=815.778 temperature=1017.393 | | Etotal =745.845 grad(E)=62.179 E(BOND)=238.388 E(ANGL)=337.541 | | E(IMPR)=96.640 E(VDW )=15.701 E(CDIH)=40.881 E(NOE )=16.694 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1531.805 E(kin)=817.001 temperature=1018.918 | | Etotal =714.804 grad(E)=61.386 E(BOND)=240.867 E(ANGL)=330.831 | | E(IMPR)=65.829 E(VDW )=16.348 E(CDIH)=40.616 E(NOE )=20.314 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1532.862 E(kin)=839.671 temperature=1047.191 | | Etotal =693.192 grad(E)=58.198 E(BOND)=210.964 E(ANGL)=325.645 | | E(IMPR)=78.286 E(VDW )=16.972 E(CDIH)=42.234 E(NOE )=19.090 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1540.189 E(kin)=814.328 temperature=1015.585 | | Etotal =725.860 grad(E)=58.748 E(BOND)=249.625 E(ANGL)=313.755 | | E(IMPR)=84.526 E(VDW )=17.732 E(CDIH)=43.031 E(NOE )=17.192 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1555.553 E(kin)=775.754 temperature=967.478 | | Etotal =779.799 grad(E)=64.354 E(BOND)=242.055 E(ANGL)=383.411 | | E(IMPR)=72.312 E(VDW )=17.810 E(CDIH)=45.400 E(NOE )=18.811 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1558.270 E(kin)=780.687 temperature=973.629 | | Etotal =777.584 grad(E)=60.271 E(BOND)=253.135 E(ANGL)=351.695 | | E(IMPR)=101.464 E(VDW )=16.089 E(CDIH)=42.993 E(NOE )=12.208 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1545.415 E(kin)=827.115 temperature=1031.533 | | Etotal =718.300 grad(E)=58.762 E(BOND)=221.534 E(ANGL)=335.708 | | E(IMPR)=92.023 E(VDW )=15.650 E(CDIH)=36.867 E(NOE )=16.518 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1577.655 E(kin)=782.443 temperature=975.819 | | Etotal =795.212 grad(E)=63.032 E(BOND)=276.108 E(ANGL)=343.549 | | E(IMPR)=100.287 E(VDW )=16.764 E(CDIH)=38.935 E(NOE )=19.570 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1557.778 E(kin)=796.664 temperature=993.556 | | Etotal =761.114 grad(E)=63.030 E(BOND)=256.363 E(ANGL)=329.059 | | E(IMPR)=107.629 E(VDW )=17.732 E(CDIH)=29.610 E(NOE )=20.720 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1555.451 E(kin)=803.797 temperature=1002.451 | | Etotal =751.655 grad(E)=61.247 E(BOND)=217.139 E(ANGL)=389.086 | | E(IMPR)=80.354 E(VDW )=17.243 E(CDIH)=29.615 E(NOE )=18.218 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1559.975 E(kin)=815.499 temperature=1017.046 | | Etotal =744.475 grad(E)=60.646 E(BOND)=240.283 E(ANGL)=355.090 | | E(IMPR)=80.555 E(VDW )=16.111 E(CDIH)=26.805 E(NOE )=25.631 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1531.339 E(kin)=828.647 temperature=1033.443 | | Etotal =702.692 grad(E)=62.339 E(BOND)=244.630 E(ANGL)=326.964 | | E(IMPR)=72.730 E(VDW )=17.586 E(CDIH)=25.329 E(NOE )=15.453 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1525.444 E(kin)=802.027 temperature=1000.244 | | Etotal =723.417 grad(E)=61.143 E(BOND)=219.660 E(ANGL)=358.328 | | E(IMPR)=78.964 E(VDW )=16.350 E(CDIH)=21.635 E(NOE )=28.479 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1535.197 E(kin)=760.761 temperature=948.779 | | Etotal =774.437 grad(E)=65.234 E(BOND)=248.641 E(ANGL)=376.412 | | E(IMPR)=81.753 E(VDW )=18.473 E(CDIH)=22.263 E(NOE )=26.894 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1556.889 E(kin)=787.810 temperature=982.513 | | Etotal =769.079 grad(E)=62.750 E(BOND)=271.462 E(ANGL)=336.454 | | E(IMPR)=88.884 E(VDW )=18.739 E(CDIH)=28.635 E(NOE )=24.905 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1572.426 E(kin)=838.432 temperature=1045.646 | | Etotal =733.994 grad(E)=61.277 E(BOND)=208.750 E(ANGL)=373.649 | | E(IMPR)=80.533 E(VDW )=18.317 E(CDIH)=28.066 E(NOE )=24.680 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1502.677 E(kin)=807.385 temperature=1006.926 | | Etotal =695.292 grad(E)=58.620 E(BOND)=224.987 E(ANGL)=338.896 | | E(IMPR)=70.826 E(VDW )=18.982 E(CDIH)=24.493 E(NOE )=17.107 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1532.876 E(kin)=778.060 temperature=970.354 | | Etotal =754.816 grad(E)=62.423 E(BOND)=298.490 E(ANGL)=331.856 | | E(IMPR)=64.536 E(VDW )=20.637 E(CDIH)=25.565 E(NOE )=13.732 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1550.781 E(kin)=830.100 temperature=1035.255 | | Etotal =720.681 grad(E)=61.959 E(BOND)=236.583 E(ANGL)=359.836 | | E(IMPR)=60.561 E(VDW )=22.567 E(CDIH)=28.741 E(NOE )=12.394 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1586.364 E(kin)=809.098 temperature=1009.062 | | Etotal =777.266 grad(E)=64.050 E(BOND)=264.798 E(ANGL)=342.864 | | E(IMPR)=98.326 E(VDW )=21.720 E(CDIH)=39.254 E(NOE )=10.304 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1556.294 E(kin)=770.259 temperature=960.624 | | Etotal =786.036 grad(E)=64.552 E(BOND)=270.040 E(ANGL)=361.846 | | E(IMPR)=70.432 E(VDW )=19.499 E(CDIH)=49.340 E(NOE )=14.879 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1544.829 E(kin)=769.158 temperature=959.251 | | Etotal =775.671 grad(E)=64.468 E(BOND)=264.710 E(ANGL)=357.472 | | E(IMPR)=85.132 E(VDW )=16.399 E(CDIH)=44.607 E(NOE )=7.351 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1548.926 E(kin)=822.293 temperature=1025.519 | | Etotal =726.632 grad(E)=59.547 E(BOND)=211.918 E(ANGL)=354.408 | | E(IMPR)=80.441 E(VDW )=14.919 E(CDIH)=50.539 E(NOE )=14.408 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1557.707 E(kin)=788.672 temperature=983.588 | | Etotal =769.035 grad(E)=63.540 E(BOND)=246.382 E(ANGL)=369.408 | | E(IMPR)=75.077 E(VDW )=15.644 E(CDIH)=50.242 E(NOE )=12.282 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1568.616 E(kin)=887.769 temperature=1107.177 | | Etotal =680.847 grad(E)=58.723 E(BOND)=221.037 E(ANGL)=321.691 | | E(IMPR)=69.188 E(VDW )=16.197 E(CDIH)=42.902 E(NOE )=9.832 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1517.521 E(kin)=827.510 temperature=1032.025 | | Etotal =690.011 grad(E)=60.501 E(BOND)=230.339 E(ANGL)=311.649 | | E(IMPR)=71.604 E(VDW )=15.645 E(CDIH)=33.163 E(NOE )=27.611 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1550.198 E(kin)=784.752 temperature=978.699 | | Etotal =765.446 grad(E)=65.256 E(BOND)=237.007 E(ANGL)=366.685 | | E(IMPR)=91.164 E(VDW )=17.408 E(CDIH)=30.960 E(NOE )=22.223 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1563.802 E(kin)=784.265 temperature=978.092 | | Etotal =779.536 grad(E)=62.212 E(BOND)=257.472 E(ANGL)=370.315 | | E(IMPR)=76.284 E(VDW )=17.499 E(CDIH)=34.937 E(NOE )=23.029 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1567.803 E(kin)=794.579 temperature=990.956 | | Etotal =773.224 grad(E)=65.528 E(BOND)=256.765 E(ANGL)=354.583 | | E(IMPR)=77.822 E(VDW )=20.268 E(CDIH)=38.351 E(NOE )=25.434 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1590.807 E(kin)=811.215 temperature=1011.703 | | Etotal =779.592 grad(E)=62.382 E(BOND)=211.747 E(ANGL)=406.428 | | E(IMPR)=82.250 E(VDW )=19.983 E(CDIH)=35.167 E(NOE )=24.018 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1593.203 E(kin)=772.700 temperature=963.669 | | Etotal =820.503 grad(E)=67.133 E(BOND)=254.853 E(ANGL)=398.486 | | E(IMPR)=91.407 E(VDW )=20.979 E(CDIH)=30.791 E(NOE )=23.987 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1606.146 E(kin)=808.347 temperature=1008.126 | | Etotal =797.799 grad(E)=64.008 E(BOND)=242.815 E(ANGL)=378.269 | | E(IMPR)=98.895 E(VDW )=21.209 E(CDIH)=31.012 E(NOE )=25.600 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1568.676 E(kin)=819.947 temperature=1022.593 | | Etotal =748.729 grad(E)=61.255 E(BOND)=258.961 E(ANGL)=321.382 | | E(IMPR)=95.101 E(VDW )=20.223 E(CDIH)=32.960 E(NOE )=20.103 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1599.623 E(kin)=777.600 temperature=969.780 | | Etotal =822.022 grad(E)=65.369 E(BOND)=257.828 E(ANGL)=387.289 | | E(IMPR)=95.652 E(VDW )=19.842 E(CDIH)=37.839 E(NOE )=23.573 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1580.894 E(kin)=843.290 temperature=1051.705 | | Etotal =737.603 grad(E)=61.262 E(BOND)=226.686 E(ANGL)=359.378 | | E(IMPR)=70.695 E(VDW )=18.660 E(CDIH)=46.147 E(NOE )=16.038 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1617.437 E(kin)=812.618 temperature=1013.452 | | Etotal =804.819 grad(E)=64.975 E(BOND)=251.628 E(ANGL)=383.073 | | E(IMPR)=89.173 E(VDW )=18.755 E(CDIH)=42.331 E(NOE )=19.858 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1603.432 E(kin)=846.069 temperature=1055.171 | | Etotal =757.363 grad(E)=60.474 E(BOND)=258.894 E(ANGL)=334.519 | | E(IMPR)=82.620 E(VDW )=17.744 E(CDIH)=51.677 E(NOE )=11.909 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1583.082 E(kin)=800.561 temperature=998.416 | | Etotal =782.520 grad(E)=64.724 E(BOND)=270.522 E(ANGL)=341.710 | | E(IMPR)=87.861 E(VDW )=17.127 E(CDIH)=47.393 E(NOE )=17.908 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1555.745 E(kin)=768.425 temperature=958.337 | | Etotal =787.320 grad(E)=61.470 E(BOND)=259.896 E(ANGL)=347.067 | | E(IMPR)=92.948 E(VDW )=16.216 E(CDIH)=49.354 E(NOE )=21.840 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1586.163 E(kin)=798.900 temperature=996.345 | | Etotal =787.262 grad(E)=62.523 E(BOND)=247.818 E(ANGL)=372.054 | | E(IMPR)=96.063 E(VDW )=16.418 E(CDIH)=39.600 E(NOE )=15.310 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1573.003 E(kin)=785.801 temperature=980.007 | | Etotal =787.203 grad(E)=62.292 E(BOND)=250.866 E(ANGL)=378.843 | | E(IMPR)=87.968 E(VDW )=19.144 E(CDIH)=37.391 E(NOE )=12.990 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1599.037 E(kin)=815.912 temperature=1017.561 | | Etotal =783.125 grad(E)=63.557 E(BOND)=265.574 E(ANGL)=357.226 | | E(IMPR)=76.877 E(VDW )=19.722 E(CDIH)=47.112 E(NOE )=16.615 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1583.397 E(kin)=772.354 temperature=963.237 | | Etotal =811.043 grad(E)=65.825 E(BOND)=256.334 E(ANGL)=394.352 | | E(IMPR)=70.929 E(VDW )=19.446 E(CDIH)=53.448 E(NOE )=16.533 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1577.775 E(kin)=773.789 temperature=965.027 | | Etotal =803.986 grad(E)=64.948 E(BOND)=246.537 E(ANGL)=401.569 | | E(IMPR)=79.488 E(VDW )=19.887 E(CDIH)=38.153 E(NOE )=18.353 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1595.622 E(kin)=816.813 temperature=1018.684 | | Etotal =778.809 grad(E)=63.205 E(BOND)=221.378 E(ANGL)=397.219 | | E(IMPR)=84.084 E(VDW )=20.873 E(CDIH)=41.705 E(NOE )=13.550 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1587.419 E(kin)=799.892 temperature=997.581 | | Etotal =787.528 grad(E)=62.100 E(BOND)=245.595 E(ANGL)=373.395 | | E(IMPR)=85.590 E(VDW )=20.198 E(CDIH)=50.938 E(NOE )=11.812 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1607.465 E(kin)=748.617 temperature=933.633 | | Etotal =858.848 grad(E)=66.989 E(BOND)=289.193 E(ANGL)=395.083 | | E(IMPR)=76.822 E(VDW )=20.750 E(CDIH)=60.180 E(NOE )=16.821 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1609.235 E(kin)=798.768 temperature=996.179 | | Etotal =810.467 grad(E)=65.801 E(BOND)=251.355 E(ANGL)=402.299 | | E(IMPR)=72.483 E(VDW )=19.672 E(CDIH)=43.758 E(NOE )=20.899 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1585.696 E(kin)=826.450 temperature=1030.703 | | Etotal =759.246 grad(E)=64.555 E(BOND)=231.261 E(ANGL)=380.365 | | E(IMPR)=59.678 E(VDW )=16.220 E(CDIH)=34.161 E(NOE )=37.561 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1586.857 E(kin)=799.993 temperature=997.707 | | Etotal =786.864 grad(E)=62.394 E(BOND)=238.818 E(ANGL)=381.140 | | E(IMPR)=90.046 E(VDW )=15.180 E(CDIH)=40.367 E(NOE )=21.314 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1584.728 E(kin)=818.749 temperature=1021.099 | | Etotal =765.979 grad(E)=61.066 E(BOND)=250.697 E(ANGL)=356.845 | | E(IMPR)=66.806 E(VDW )=18.078 E(CDIH)=48.915 E(NOE )=24.637 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1595.898 E(kin)=804.715 temperature=1003.596 | | Etotal =791.183 grad(E)=64.389 E(BOND)=257.043 E(ANGL)=378.500 | | E(IMPR)=70.730 E(VDW )=18.451 E(CDIH)=52.772 E(NOE )=13.687 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1579.612 E(kin)=802.841 temperature=1001.259 | | Etotal =776.772 grad(E)=60.958 E(BOND)=240.463 E(ANGL)=354.208 | | E(IMPR)=100.457 E(VDW )=17.381 E(CDIH)=48.237 E(NOE )=16.026 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1551.525 E(kin)=808.436 temperature=1008.236 | | Etotal =743.089 grad(E)=59.260 E(BOND)=214.937 E(ANGL)=374.495 | | E(IMPR)=82.058 E(VDW )=17.125 E(CDIH)=31.918 E(NOE )=22.557 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1624.024 E(kin)=806.056 temperature=1005.269 | | Etotal =817.968 grad(E)=62.373 E(BOND)=244.206 E(ANGL)=395.785 | | E(IMPR)=111.096 E(VDW )=16.365 E(CDIH)=30.484 E(NOE )=20.032 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1627.556 E(kin)=825.936 temperature=1030.062 | | Etotal =801.620 grad(E)=62.430 E(BOND)=260.871 E(ANGL)=392.714 | | E(IMPR)=62.525 E(VDW )=17.722 E(CDIH)=29.835 E(NOE )=37.953 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1623.428 E(kin)=827.618 temperature=1032.159 | | Etotal =795.810 grad(E)=62.886 E(BOND)=253.507 E(ANGL)=381.330 | | E(IMPR)=80.438 E(VDW )=18.018 E(CDIH)=40.132 E(NOE )=22.385 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1611.463 E(kin)=788.811 temperature=983.761 | | Etotal =822.652 grad(E)=64.975 E(BOND)=264.336 E(ANGL)=410.661 | | E(IMPR)=67.772 E(VDW )=19.423 E(CDIH)=47.044 E(NOE )=13.415 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1615.048 E(kin)=847.248 temperature=1056.640 | | Etotal =767.800 grad(E)=64.546 E(BOND)=245.060 E(ANGL)=377.527 | | E(IMPR)=63.903 E(VDW )=18.573 E(CDIH)=51.242 E(NOE )=11.494 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1603.846 E(kin)=823.936 temperature=1027.568 | | Etotal =779.910 grad(E)=64.272 E(BOND)=247.728 E(ANGL)=393.621 | | E(IMPR)=50.864 E(VDW )=15.961 E(CDIH)=51.227 E(NOE )=20.509 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1602.653 E(kin)=778.583 temperature=971.005 | | Etotal =824.071 grad(E)=64.958 E(BOND)=282.052 E(ANGL)=392.659 | | E(IMPR)=71.835 E(VDW )=15.284 E(CDIH)=49.090 E(NOE )=13.151 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1616.136 E(kin)=774.115 temperature=965.434 | | Etotal =842.021 grad(E)=67.001 E(BOND)=284.464 E(ANGL)=371.497 | | E(IMPR)=92.935 E(VDW )=15.594 E(CDIH)=52.946 E(NOE )=24.585 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1610.746 E(kin)=812.825 temperature=1013.711 | | Etotal =797.921 grad(E)=64.049 E(BOND)=270.535 E(ANGL)=365.925 | | E(IMPR)=72.174 E(VDW )=17.892 E(CDIH)=58.812 E(NOE )=12.583 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1603.276 E(kin)=764.998 temperature=954.063 | | Etotal =838.278 grad(E)=65.654 E(BOND)=269.930 E(ANGL)=398.056 | | E(IMPR)=89.415 E(VDW )=17.708 E(CDIH)=50.877 E(NOE )=12.292 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1599.268 E(kin)=763.453 temperature=952.136 | | Etotal =835.815 grad(E)=65.285 E(BOND)=272.494 E(ANGL)=383.982 | | E(IMPR)=104.313 E(VDW )=16.760 E(CDIH)=45.243 E(NOE )=13.023 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1601.297 E(kin)=806.139 temperature=1005.371 | | Etotal =795.158 grad(E)=65.039 E(BOND)=248.238 E(ANGL)=359.111 | | E(IMPR)=103.193 E(VDW )=16.820 E(CDIH)=51.429 E(NOE )=16.367 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1601.296 E(kin)=832.192 temperature=1037.864 | | Etotal =769.104 grad(E)=64.528 E(BOND)=262.186 E(ANGL)=359.584 | | E(IMPR)=77.989 E(VDW )=17.575 E(CDIH)=31.486 E(NOE )=20.283 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1593.279 E(kin)=794.267 temperature=990.566 | | Etotal =799.012 grad(E)=64.584 E(BOND)=236.317 E(ANGL)=395.450 | | E(IMPR)=98.760 E(VDW )=18.809 E(CDIH)=31.587 E(NOE )=18.089 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1599.331 E(kin)=806.850 temperature=1006.259 | | Etotal =792.481 grad(E)=64.398 E(BOND)=259.527 E(ANGL)=384.270 | | E(IMPR)=73.513 E(VDW )=19.267 E(CDIH)=33.163 E(NOE )=22.741 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1609.621 E(kin)=800.748 temperature=998.649 | | Etotal =808.873 grad(E)=63.638 E(BOND)=277.878 E(ANGL)=361.944 | | E(IMPR)=83.160 E(VDW )=18.428 E(CDIH)=44.178 E(NOE )=23.284 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1600.023 E(kin)=770.300 temperature=960.676 | | Etotal =829.722 grad(E)=63.975 E(BOND)=293.077 E(ANGL)=390.894 | | E(IMPR)=73.562 E(VDW )=16.530 E(CDIH)=36.717 E(NOE )=18.942 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1591.457 E(kin)=816.936 temperature=1018.838 | | Etotal =774.521 grad(E)=62.017 E(BOND)=270.431 E(ANGL)=365.805 | | E(IMPR)=74.307 E(VDW )=15.165 E(CDIH)=33.203 E(NOE )=15.610 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1575.767 E(kin)=782.346 temperature=975.699 | | Etotal =793.420 grad(E)=63.267 E(BOND)=254.691 E(ANGL)=397.951 | | E(IMPR)=62.315 E(VDW )=15.356 E(CDIH)=33.435 E(NOE )=29.673 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1572.765 E(kin)=807.722 temperature=1007.346 | | Etotal =765.043 grad(E)=62.644 E(BOND)=256.583 E(ANGL)=345.181 | | E(IMPR)=88.096 E(VDW )=14.927 E(CDIH)=30.305 E(NOE )=29.951 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1568.992 E(kin)=764.874 temperature=953.908 | | Etotal =804.119 grad(E)=63.870 E(BOND)=251.297 E(ANGL)=392.741 | | E(IMPR)=74.220 E(VDW )=14.321 E(CDIH)=32.174 E(NOE )=39.367 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1599.377 E(kin)=822.079 temperature=1025.251 | | Etotal =777.298 grad(E)=61.119 E(BOND)=240.132 E(ANGL)=375.417 | | E(IMPR)=71.468 E(VDW )=15.807 E(CDIH)=32.668 E(NOE )=41.806 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1617.596 E(kin)=807.911 temperature=1007.582 | | Etotal =809.685 grad(E)=65.008 E(BOND)=257.278 E(ANGL)=382.788 | | E(IMPR)=82.890 E(VDW )=14.782 E(CDIH)=29.296 E(NOE )=42.651 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1586.789 E(kin)=859.023 temperature=1071.326 | | Etotal =727.766 grad(E)=58.973 E(BOND)=225.176 E(ANGL)=345.588 | | E(IMPR)=93.759 E(VDW )=16.849 E(CDIH)=30.339 E(NOE )=16.055 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1595.510 E(kin)=808.737 temperature=1008.611 | | Etotal =786.774 grad(E)=64.462 E(BOND)=257.464 E(ANGL)=352.857 | | E(IMPR)=94.215 E(VDW )=19.478 E(CDIH)=39.320 E(NOE )=23.440 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1601.496 E(kin)=805.812 temperature=1004.964 | | Etotal =795.684 grad(E)=62.364 E(BOND)=229.413 E(ANGL)=385.133 | | E(IMPR)=89.872 E(VDW )=22.370 E(CDIH)=46.412 E(NOE )=22.484 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1614.668 E(kin)=782.561 temperature=975.967 | | Etotal =832.107 grad(E)=65.483 E(BOND)=279.708 E(ANGL)=374.130 | | E(IMPR)=92.987 E(VDW )=22.550 E(CDIH)=45.354 E(NOE )=17.377 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1630.619 E(kin)=800.713 temperature=998.605 | | Etotal =829.906 grad(E)=65.435 E(BOND)=283.787 E(ANGL)=379.971 | | E(IMPR)=79.300 E(VDW )=21.097 E(CDIH)=44.619 E(NOE )=21.131 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1602.554 E(kin)=807.031 temperature=1006.484 | | Etotal =795.523 grad(E)=59.376 E(BOND)=225.397 E(ANGL)=388.605 | | E(IMPR)=96.665 E(VDW )=20.035 E(CDIH)=44.122 E(NOE )=20.700 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1597.483 E(kin)=782.287 temperature=975.625 | | Etotal =815.196 grad(E)=66.528 E(BOND)=256.966 E(ANGL)=393.625 | | E(IMPR)=79.412 E(VDW )=19.816 E(CDIH)=40.695 E(NOE )=24.682 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1562.733 E(kin)=795.805 temperature=992.485 | | Etotal =766.928 grad(E)=61.184 E(BOND)=254.173 E(ANGL)=361.655 | | E(IMPR)=76.840 E(VDW )=19.374 E(CDIH)=32.893 E(NOE )=21.992 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1579.414 E(kin)=827.023 temperature=1031.417 | | Etotal =752.391 grad(E)=63.636 E(BOND)=255.294 E(ANGL)=346.783 | | E(IMPR)=76.674 E(VDW )=18.805 E(CDIH)=33.359 E(NOE )=21.475 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1591.798 E(kin)=815.404 temperature=1016.927 | | Etotal =776.393 grad(E)=59.589 E(BOND)=225.358 E(ANGL)=374.540 | | E(IMPR)=80.481 E(VDW )=21.500 E(CDIH)=50.630 E(NOE )=23.885 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1598.740 E(kin)=785.273 temperature=979.349 | | Etotal =813.467 grad(E)=65.491 E(BOND)=262.470 E(ANGL)=397.611 | | E(IMPR)=78.711 E(VDW )=23.873 E(CDIH)=33.195 E(NOE )=17.606 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1582.637 E(kin)=800.598 temperature=998.462 | | Etotal =782.039 grad(E)=64.194 E(BOND)=267.504 E(ANGL)=368.627 | | E(IMPR)=66.119 E(VDW )=22.407 E(CDIH)=45.062 E(NOE )=12.321 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1602.822 E(kin)=787.699 temperature=982.375 | | Etotal =815.122 grad(E)=65.260 E(BOND)=267.087 E(ANGL)=375.317 | | E(IMPR)=84.790 E(VDW )=24.469 E(CDIH)=43.061 E(NOE )=20.398 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1593.020 E(kin)=789.047 temperature=984.055 | | Etotal =803.974 grad(E)=64.609 E(BOND)=259.463 E(ANGL)=365.368 | | E(IMPR)=77.171 E(VDW )=27.322 E(CDIH)=40.729 E(NOE )=33.922 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1598.484 E(kin)=818.567 temperature=1020.872 | | Etotal =779.917 grad(E)=63.415 E(BOND)=259.519 E(ANGL)=356.759 | | E(IMPR)=78.645 E(VDW )=26.883 E(CDIH)=39.307 E(NOE )=18.805 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1628.588 E(kin)=795.895 temperature=992.596 | | Etotal =832.693 grad(E)=67.166 E(BOND)=291.895 E(ANGL)=346.003 | | E(IMPR)=98.007 E(VDW )=25.672 E(CDIH)=31.708 E(NOE )=39.409 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1597.174 E(kin)=830.376 temperature=1035.599 | | Etotal =766.798 grad(E)=63.416 E(BOND)=275.313 E(ANGL)=341.344 | | E(IMPR)=67.532 E(VDW )=26.058 E(CDIH)=35.399 E(NOE )=21.153 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1622.209 E(kin)=766.104 temperature=955.442 | | Etotal =856.105 grad(E)=64.882 E(BOND)=250.933 E(ANGL)=427.906 | | E(IMPR)=93.248 E(VDW )=26.521 E(CDIH)=36.639 E(NOE )=20.858 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1635.074 E(kin)=741.384 temperature=924.614 | | Etotal =893.690 grad(E)=68.801 E(BOND)=285.444 E(ANGL)=441.718 | | E(IMPR)=77.447 E(VDW )=27.518 E(CDIH)=38.001 E(NOE )=23.563 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1598.359 E(kin)=792.046 temperature=987.796 | | Etotal =806.313 grad(E)=63.631 E(BOND)=245.189 E(ANGL)=391.481 | | E(IMPR)=88.167 E(VDW )=25.443 E(CDIH)=34.815 E(NOE )=21.218 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1593.981 E(kin)=795.787 temperature=992.462 | | Etotal =798.193 grad(E)=62.724 E(BOND)=236.750 E(ANGL)=406.597 | | E(IMPR)=85.534 E(VDW )=24.606 E(CDIH)=22.689 E(NOE )=22.016 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1612.412 E(kin)=830.463 temperature=1035.707 | | Etotal =781.949 grad(E)=67.831 E(BOND)=291.155 E(ANGL)=356.992 | | E(IMPR)=66.193 E(VDW )=23.045 E(CDIH)=29.726 E(NOE )=14.838 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1602.527 E(kin)=822.451 temperature=1025.715 | | Etotal =780.076 grad(E)=63.141 E(BOND)=251.125 E(ANGL)=362.921 | | E(IMPR)=79.724 E(VDW )=23.150 E(CDIH)=46.062 E(NOE )=17.095 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1610.405 E(kin)=815.733 temperature=1017.338 | | Etotal =794.672 grad(E)=62.980 E(BOND)=238.045 E(ANGL)=377.326 | | E(IMPR)=95.917 E(VDW )=25.121 E(CDIH)=39.790 E(NOE )=18.474 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1600.997 E(kin)=840.597 temperature=1048.347 | | Etotal =760.400 grad(E)=65.819 E(BOND)=247.512 E(ANGL)=353.919 | | E(IMPR)=77.641 E(VDW )=24.122 E(CDIH)=34.581 E(NOE )=22.624 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1607.317 E(kin)=829.682 temperature=1034.733 | | Etotal =777.635 grad(E)=64.851 E(BOND)=241.263 E(ANGL)=384.819 | | E(IMPR)=79.937 E(VDW )=22.440 E(CDIH)=33.483 E(NOE )=15.693 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1590.843 E(kin)=748.439 temperature=933.412 | | Etotal =842.404 grad(E)=67.495 E(BOND)=276.290 E(ANGL)=398.811 | | E(IMPR)=70.108 E(VDW )=22.177 E(CDIH)=39.912 E(NOE )=35.107 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1596.779 E(kin)=783.109 temperature=976.650 | | Etotal =813.670 grad(E)=67.988 E(BOND)=272.916 E(ANGL)=390.041 | | E(IMPR)=79.378 E(VDW )=23.753 E(CDIH)=37.630 E(NOE )=9.952 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1580.499 E(kin)=825.744 temperature=1029.822 | | Etotal =754.755 grad(E)=64.076 E(BOND)=280.767 E(ANGL)=325.751 | | E(IMPR)=69.574 E(VDW )=24.932 E(CDIH)=35.191 E(NOE )=18.541 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1605.901 E(kin)=783.371 temperature=976.978 | | Etotal =822.530 grad(E)=68.354 E(BOND)=263.415 E(ANGL)=397.813 | | E(IMPR)=79.764 E(VDW )=25.833 E(CDIH)=39.419 E(NOE )=16.285 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1609.339 E(kin)=832.973 temperature=1038.838 | | Etotal =776.365 grad(E)=66.371 E(BOND)=300.941 E(ANGL)=325.859 | | E(IMPR)=77.509 E(VDW )=25.247 E(CDIH)=27.828 E(NOE )=18.982 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1612.576 E(kin)=816.006 temperature=1017.677 | | Etotal =796.571 grad(E)=68.667 E(BOND)=296.527 E(ANGL)=347.628 | | E(IMPR)=82.182 E(VDW )=22.983 E(CDIH)=30.663 E(NOE )=16.588 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1597.299 E(kin)=834.252 temperature=1040.433 | | Etotal =763.047 grad(E)=64.967 E(BOND)=250.875 E(ANGL)=349.644 | | E(IMPR)=76.485 E(VDW )=23.205 E(CDIH)=32.921 E(NOE )=29.917 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1602.027 E(kin)=841.173 temperature=1049.065 | | Etotal =760.854 grad(E)=64.791 E(BOND)=246.787 E(ANGL)=356.641 | | E(IMPR)=91.817 E(VDW )=22.091 E(CDIH)=27.937 E(NOE )=15.582 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1589.871 E(kin)=747.492 temperature=932.231 | | Etotal =842.379 grad(E)=70.043 E(BOND)=277.601 E(ANGL)=412.968 | | E(IMPR)=94.416 E(VDW )=24.176 E(CDIH)=24.386 E(NOE )=8.833 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1593.127 E(kin)=815.783 temperature=1017.399 | | Etotal =777.344 grad(E)=65.348 E(BOND)=248.122 E(ANGL)=373.066 | | E(IMPR)=75.037 E(VDW )=26.926 E(CDIH)=33.340 E(NOE )=20.853 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1600.733 E(kin)=799.214 temperature=996.735 | | Etotal =801.519 grad(E)=70.019 E(BOND)=291.536 E(ANGL)=347.666 | | E(IMPR)=74.633 E(VDW )=28.516 E(CDIH)=36.359 E(NOE )=22.809 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1607.165 E(kin)=800.464 temperature=998.295 | | Etotal =806.701 grad(E)=68.317 E(BOND)=276.543 E(ANGL)=381.895 | | E(IMPR)=76.085 E(VDW )=29.256 E(CDIH)=28.661 E(NOE )=14.262 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1597.408 E(kin)=785.629 temperature=979.793 | | Etotal =811.779 grad(E)=69.427 E(BOND)=297.000 E(ANGL)=346.397 | | E(IMPR)=80.160 E(VDW )=28.057 E(CDIH)=45.322 E(NOE )=14.844 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1597.571 E(kin)=827.542 temperature=1032.065 | | Etotal =770.029 grad(E)=67.913 E(BOND)=295.039 E(ANGL)=323.773 | | E(IMPR)=61.701 E(VDW )=28.605 E(CDIH)=37.626 E(NOE )=23.286 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1597.140 E(kin)=818.023 temperature=1020.193 | | Etotal =779.118 grad(E)=69.429 E(BOND)=276.751 E(ANGL)=350.079 | | E(IMPR)=70.454 E(VDW )=29.143 E(CDIH)=38.151 E(NOE )=14.540 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1590.206 E(kin)=780.111 temperature=972.911 | | Etotal =810.095 grad(E)=69.028 E(BOND)=285.083 E(ANGL)=382.045 | | E(IMPR)=53.490 E(VDW )=30.796 E(CDIH)=42.890 E(NOE )=15.790 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1588.573 E(kin)=775.166 temperature=966.744 | | Etotal =813.407 grad(E)=69.766 E(BOND)=270.073 E(ANGL)=390.354 | | E(IMPR)=80.651 E(VDW )=29.521 E(CDIH)=33.412 E(NOE )=9.396 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1578.841 E(kin)=805.662 temperature=1004.777 | | Etotal =773.179 grad(E)=67.681 E(BOND)=286.894 E(ANGL)=360.145 | | E(IMPR)=60.463 E(VDW )=24.741 E(CDIH)=32.602 E(NOE )=8.334 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1588.955 E(kin)=773.079 temperature=964.142 | | Etotal =815.876 grad(E)=69.883 E(BOND)=286.162 E(ANGL)=387.573 | | E(IMPR)=85.978 E(VDW )=20.578 E(CDIH)=27.488 E(NOE )=8.097 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1548.349 E(kin)=831.426 temperature=1036.908 | | Etotal =716.923 grad(E)=63.395 E(BOND)=250.357 E(ANGL)=317.272 | | E(IMPR)=81.807 E(VDW )=16.740 E(CDIH)=28.119 E(NOE )=22.629 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1561.153 E(kin)=844.697 temperature=1053.459 | | Etotal =716.457 grad(E)=62.631 E(BOND)=244.997 E(ANGL)=328.007 | | E(IMPR)=82.101 E(VDW )=15.067 E(CDIH)=25.284 E(NOE )=21.000 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1570.048 E(kin)=832.017 temperature=1037.646 | | Etotal =738.031 grad(E)=66.527 E(BOND)=247.258 E(ANGL)=368.639 | | E(IMPR)=65.982 E(VDW )=16.085 E(CDIH)=23.801 E(NOE )=16.266 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1596.796 E(kin)=790.654 temperature=986.060 | | Etotal =806.142 grad(E)=65.676 E(BOND)=236.941 E(ANGL)=413.474 | | E(IMPR)=100.494 E(VDW )=17.636 E(CDIH)=26.305 E(NOE )=11.292 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1625.517 E(kin)=788.591 temperature=983.487 | | Etotal =836.926 grad(E)=67.651 E(BOND)=262.168 E(ANGL)=421.980 | | E(IMPR)=66.729 E(VDW )=17.454 E(CDIH)=31.249 E(NOE )=37.345 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1589.426 E(kin)=818.128 temperature=1020.324 | | Etotal =771.298 grad(E)=66.809 E(BOND)=284.840 E(ANGL)=348.380 | | E(IMPR)=71.289 E(VDW )=17.478 E(CDIH)=28.048 E(NOE )=21.263 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1557.957 E(kin)=794.337 temperature=990.654 | | Etotal =763.619 grad(E)=67.638 E(BOND)=267.894 E(ANGL)=367.698 | | E(IMPR)=60.770 E(VDW )=16.571 E(CDIH)=23.179 E(NOE )=27.506 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1548.186 E(kin)=799.361 temperature=996.919 | | Etotal =748.825 grad(E)=67.255 E(BOND)=261.297 E(ANGL)=345.547 | | E(IMPR)=78.135 E(VDW )=16.640 E(CDIH)=25.130 E(NOE )=22.076 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1573.119 E(kin)=799.791 temperature=997.455 | | Etotal =773.329 grad(E)=63.980 E(BOND)=270.012 E(ANGL)=367.348 | | E(IMPR)=81.198 E(VDW )=17.827 E(CDIH)=26.138 E(NOE )=10.806 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1601.600 E(kin)=798.143 temperature=995.400 | | Etotal =803.457 grad(E)=65.932 E(BOND)=278.830 E(ANGL)=382.243 | | E(IMPR)=80.410 E(VDW )=20.547 E(CDIH)=27.473 E(NOE )=13.954 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1597.905 E(kin)=835.492 temperature=1041.979 | | Etotal =762.413 grad(E)=68.020 E(BOND)=271.165 E(ANGL)=336.183 | | E(IMPR)=86.790 E(VDW )=21.504 E(CDIH)=36.807 E(NOE )=9.964 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1567.798 E(kin)=780.597 temperature=973.517 | | Etotal =787.201 grad(E)=66.267 E(BOND)=273.812 E(ANGL)=364.547 | | E(IMPR)=81.499 E(VDW )=21.603 E(CDIH)=33.289 E(NOE )=12.451 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1586.365 E(kin)=842.926 temperature=1051.250 | | Etotal =743.439 grad(E)=61.796 E(BOND)=256.462 E(ANGL)=329.249 | | E(IMPR)=84.084 E(VDW )=19.837 E(CDIH)=34.576 E(NOE )=19.231 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1578.404 E(kin)=780.951 temperature=973.959 | | Etotal =797.453 grad(E)=65.799 E(BOND)=252.165 E(ANGL)=384.019 | | E(IMPR)=89.987 E(VDW )=17.862 E(CDIH)=32.500 E(NOE )=20.920 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1581.651 E(kin)=810.073 temperature=1010.278 | | Etotal =771.578 grad(E)=67.838 E(BOND)=286.149 E(ANGL)=342.506 | | E(IMPR)=73.088 E(VDW )=17.921 E(CDIH)=37.893 E(NOE )=14.020 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1612.998 E(kin)=788.410 temperature=983.262 | | Etotal =824.587 grad(E)=66.294 E(BOND)=282.905 E(ANGL)=372.828 | | E(IMPR)=97.618 E(VDW )=17.995 E(CDIH)=43.512 E(NOE )=9.729 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1614.943 E(kin)=802.517 temperature=1000.855 | | Etotal =812.426 grad(E)=65.042 E(BOND)=268.086 E(ANGL)=382.766 | | E(IMPR)=98.689 E(VDW )=17.467 E(CDIH)=31.350 E(NOE )=14.068 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1605.365 E(kin)=790.035 temperature=985.288 | | Etotal =815.330 grad(E)=66.876 E(BOND)=279.970 E(ANGL)=367.688 | | E(IMPR)=100.185 E(VDW )=15.919 E(CDIH)=26.335 E(NOE )=25.232 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1591.052 E(kin)=830.002 temperature=1035.133 | | Etotal =761.049 grad(E)=62.453 E(BOND)=249.334 E(ANGL)=364.476 | | E(IMPR)=88.702 E(VDW )=15.093 E(CDIH)=30.249 E(NOE )=13.195 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1570.611 E(kin)=825.018 temperature=1028.917 | | Etotal =745.593 grad(E)=63.267 E(BOND)=261.652 E(ANGL)=331.329 | | E(IMPR)=88.001 E(VDW )=15.572 E(CDIH)=28.233 E(NOE )=20.805 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1585.821 E(kin)=829.086 temperature=1033.990 | | Etotal =756.735 grad(E)=64.394 E(BOND)=278.646 E(ANGL)=343.423 | | E(IMPR)=71.455 E(VDW )=16.226 E(CDIH)=33.341 E(NOE )=13.645 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1584.438 E(kin)=777.954 temperature=970.221 | | Etotal =806.484 grad(E)=66.382 E(BOND)=260.819 E(ANGL)=376.463 | | E(IMPR)=99.120 E(VDW )=17.036 E(CDIH)=33.917 E(NOE )=19.128 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1595.200 E(kin)=804.346 temperature=1003.136 | | Etotal =790.854 grad(E)=66.511 E(BOND)=290.842 E(ANGL)=358.736 | | E(IMPR)=83.881 E(VDW )=17.899 E(CDIH)=28.284 E(NOE )=11.212 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1589.871 E(kin)=813.811 temperature=1014.940 | | Etotal =776.060 grad(E)=65.542 E(BOND)=262.486 E(ANGL)=372.648 | | E(IMPR)=81.349 E(VDW )=19.314 E(CDIH)=23.994 E(NOE )=16.270 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1596.481 E(kin)=814.031 temperature=1015.215 | | Etotal =782.450 grad(E)=64.256 E(BOND)=250.545 E(ANGL)=367.725 | | E(IMPR)=100.589 E(VDW )=20.083 E(CDIH)=22.870 E(NOE )=20.638 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1607.462 E(kin)=830.989 temperature=1036.363 | | Etotal =776.473 grad(E)=64.036 E(BOND)=259.415 E(ANGL)=363.584 | | E(IMPR)=82.037 E(VDW )=20.711 E(CDIH)=26.580 E(NOE )=24.146 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1601.916 E(kin)=803.699 temperature=1002.328 | | Etotal =798.218 grad(E)=65.826 E(BOND)=255.860 E(ANGL)=396.794 | | E(IMPR)=91.861 E(VDW )=19.348 E(CDIH)=22.923 E(NOE )=11.432 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1572.929 E(kin)=775.201 temperature=966.787 | | Etotal =797.729 grad(E)=68.373 E(BOND)=268.827 E(ANGL)=388.727 | | E(IMPR)=75.870 E(VDW )=19.381 E(CDIH)=29.441 E(NOE )=15.481 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1572.111 E(kin)=805.399 temperature=1004.449 | | Etotal =766.712 grad(E)=64.572 E(BOND)=269.864 E(ANGL)=342.561 | | E(IMPR)=88.703 E(VDW )=19.677 E(CDIH)=27.910 E(NOE )=17.998 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1593.765 E(kin)=809.654 temperature=1009.756 | | Etotal =784.110 grad(E)=68.620 E(BOND)=287.250 E(ANGL)=360.535 | | E(IMPR)=75.710 E(VDW )=20.115 E(CDIH)=31.779 E(NOE )=8.721 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1600.096 E(kin)=791.223 temperature=986.770 | | Etotal =808.873 grad(E)=65.504 E(BOND)=238.973 E(ANGL)=401.958 | | E(IMPR)=98.691 E(VDW )=20.127 E(CDIH)=28.109 E(NOE )=21.015 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1612.092 E(kin)=799.552 temperature=997.157 | | Etotal =812.541 grad(E)=66.093 E(BOND)=269.822 E(ANGL)=390.164 | | E(IMPR)=92.980 E(VDW )=20.182 E(CDIH)=28.131 E(NOE )=11.262 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1585.694 E(kin)=801.307 temperature=999.345 | | Etotal =784.388 grad(E)=66.519 E(BOND)=264.670 E(ANGL)=364.780 | | E(IMPR)=93.705 E(VDW )=19.841 E(CDIH)=24.259 E(NOE )=17.132 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1598.087 E(kin)=828.411 temperature=1033.149 | | Etotal =769.676 grad(E)=64.951 E(BOND)=266.806 E(ANGL)=343.274 | | E(IMPR)=91.595 E(VDW )=19.246 E(CDIH)=28.540 E(NOE )=20.214 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1585.673 E(kin)=796.178 temperature=992.949 | | Etotal =789.495 grad(E)=67.604 E(BOND)=260.666 E(ANGL)=381.364 | | E(IMPR)=95.411 E(VDW )=20.235 E(CDIH)=19.892 E(NOE )=11.928 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1567.514 E(kin)=752.543 temperature=938.529 | | Etotal =814.972 grad(E)=66.858 E(BOND)=276.911 E(ANGL)=399.345 | | E(IMPR)=87.059 E(VDW )=20.290 E(CDIH)=24.274 E(NOE )=7.093 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1570.432 E(kin)=810.020 temperature=1010.212 | | Etotal =760.412 grad(E)=66.868 E(BOND)=280.918 E(ANGL)=337.796 | | E(IMPR)=87.737 E(VDW )=19.573 E(CDIH)=19.968 E(NOE )=14.419 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1578.761 E(kin)=821.590 temperature=1024.641 | | Etotal =757.172 grad(E)=63.868 E(BOND)=239.877 E(ANGL)=353.804 | | E(IMPR)=101.773 E(VDW )=18.525 E(CDIH)=28.448 E(NOE )=14.745 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1593.763 E(kin)=804.389 temperature=1003.190 | | Etotal =789.374 grad(E)=65.755 E(BOND)=265.046 E(ANGL)=367.646 | | E(IMPR)=88.548 E(VDW )=17.818 E(CDIH)=37.711 E(NOE )=12.603 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1607.935 E(kin)=808.842 temperature=1008.742 | | Etotal =799.094 grad(E)=67.696 E(BOND)=278.283 E(ANGL)=370.704 | | E(IMPR)=80.650 E(VDW )=17.222 E(CDIH)=40.597 E(NOE )=11.638 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1600.898 E(kin)=804.055 temperature=1002.773 | | Etotal =796.842 grad(E)=65.454 E(BOND)=277.399 E(ANGL)=364.207 | | E(IMPR)=87.564 E(VDW )=15.500 E(CDIH)=36.628 E(NOE )=15.544 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1603.705 E(kin)=765.485 temperature=954.671 | | Etotal =838.220 grad(E)=67.312 E(BOND)=283.528 E(ANGL)=390.721 | | E(IMPR)=89.826 E(VDW )=13.326 E(CDIH)=39.952 E(NOE )=20.867 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1599.318 E(kin)=807.537 temperature=1007.116 | | Etotal =791.781 grad(E)=65.678 E(BOND)=261.338 E(ANGL)=391.562 | | E(IMPR)=75.620 E(VDW )=15.361 E(CDIH)=27.042 E(NOE )=20.858 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1591.050 E(kin)=773.986 temperature=965.272 | | Etotal =817.064 grad(E)=67.444 E(BOND)=279.784 E(ANGL)=409.562 | | E(IMPR)=64.294 E(VDW )=15.179 E(CDIH)=30.343 E(NOE )=17.902 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2793.843 E(kin)=818.182 temperature=1020.391 | | Etotal =1975.662 grad(E)=154.704 E(BOND)=265.756 E(ANGL)=855.934 | | E(IMPR)=787.302 E(VDW )=15.062 E(CDIH)=26.745 E(NOE )=24.861 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1806.676 E(kin)=869.581 temperature=1084.493 | | Etotal =937.095 grad(E)=105.114 E(BOND)=290.640 E(ANGL)=428.953 | | E(IMPR)=141.219 E(VDW )=17.080 E(CDIH)=39.189 E(NOE )=20.015 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1736.151 E(kin)=790.697 temperature=986.114 | | Etotal =945.454 grad(E)=100.917 E(BOND)=315.122 E(ANGL)=403.832 | | E(IMPR)=148.761 E(VDW )=16.660 E(CDIH)=37.283 E(NOE )=23.797 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1736.654 E(kin)=781.151 temperature=974.209 | | Etotal =955.502 grad(E)=102.053 E(BOND)=299.424 E(ANGL)=415.764 | | E(IMPR)=175.514 E(VDW )=16.483 E(CDIH)=30.903 E(NOE )=17.413 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1718.070 E(kin)=762.313 temperature=950.715 | | Etotal =955.757 grad(E)=103.342 E(BOND)=317.704 E(ANGL)=401.432 | | E(IMPR)=163.943 E(VDW )=15.763 E(CDIH)=34.248 E(NOE )=22.668 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1728.419 E(kin)=775.441 temperature=967.087 | | Etotal =952.977 grad(E)=104.723 E(BOND)=311.386 E(ANGL)=374.640 | | E(IMPR)=207.796 E(VDW )=15.111 E(CDIH)=30.354 E(NOE )=13.690 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1696.508 E(kin)=767.641 temperature=957.359 | | Etotal =928.868 grad(E)=102.439 E(BOND)=311.689 E(ANGL)=421.252 | | E(IMPR)=136.843 E(VDW )=13.755 E(CDIH)=29.312 E(NOE )=16.016 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1703.270 E(kin)=814.948 temperature=1016.358 | | Etotal =888.322 grad(E)=96.978 E(BOND)=285.415 E(ANGL)=385.002 | | E(IMPR)=154.836 E(VDW )=14.179 E(CDIH)=31.977 E(NOE )=16.914 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1706.325 E(kin)=786.836 temperature=981.299 | | Etotal =919.488 grad(E)=101.086 E(BOND)=290.806 E(ANGL)=410.850 | | E(IMPR)=158.489 E(VDW )=14.611 E(CDIH)=33.833 E(NOE )=10.900 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1730.737 E(kin)=800.073 temperature=997.807 | | Etotal =930.664 grad(E)=102.141 E(BOND)=308.379 E(ANGL)=414.774 | | E(IMPR)=144.590 E(VDW )=14.336 E(CDIH)=32.983 E(NOE )=15.604 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1705.883 E(kin)=846.546 temperature=1055.765 | | Etotal =859.337 grad(E)=91.403 E(BOND)=294.747 E(ANGL)=370.117 | | E(IMPR)=126.667 E(VDW )=13.844 E(CDIH)=36.776 E(NOE )=17.186 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1711.878 E(kin)=771.333 temperature=961.964 | | Etotal =940.545 grad(E)=100.159 E(BOND)=302.789 E(ANGL)=417.413 | | E(IMPR)=138.400 E(VDW )=13.815 E(CDIH)=38.222 E(NOE )=29.906 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1725.865 E(kin)=804.008 temperature=1002.715 | | Etotal =921.857 grad(E)=101.291 E(BOND)=271.145 E(ANGL)=468.680 | | E(IMPR)=115.336 E(VDW )=15.086 E(CDIH)=30.894 E(NOE )=20.716 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1706.201 E(kin)=774.035 temperature=965.334 | | Etotal =932.166 grad(E)=99.168 E(BOND)=308.187 E(ANGL)=408.333 | | E(IMPR)=148.934 E(VDW )=14.996 E(CDIH)=30.833 E(NOE )=20.883 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1721.588 E(kin)=837.151 temperature=1044.049 | | Etotal =884.436 grad(E)=101.013 E(BOND)=296.928 E(ANGL)=389.735 | | E(IMPR)=125.534 E(VDW )=15.180 E(CDIH)=32.482 E(NOE )=24.576 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1703.384 E(kin)=808.157 temperature=1007.889 | | Etotal =895.227 grad(E)=97.409 E(BOND)=277.317 E(ANGL)=427.634 | | E(IMPR)=126.546 E(VDW )=15.565 E(CDIH)=26.010 E(NOE )=22.155 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1705.806 E(kin)=779.011 temperature=971.539 | | Etotal =926.796 grad(E)=99.223 E(BOND)=296.723 E(ANGL)=438.597 | | E(IMPR)=133.472 E(VDW )=14.659 E(CDIH)=24.756 E(NOE )=18.589 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1714.529 E(kin)=836.972 temperature=1043.825 | | Etotal =877.557 grad(E)=100.347 E(BOND)=296.066 E(ANGL)=404.188 | | E(IMPR)=109.545 E(VDW )=14.411 E(CDIH)=23.864 E(NOE )=29.483 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1691.485 E(kin)=840.042 temperature=1047.654 | | Etotal =851.444 grad(E)=94.068 E(BOND)=243.279 E(ANGL)=426.846 | | E(IMPR)=109.246 E(VDW )=14.089 E(CDIH)=34.590 E(NOE )=23.393 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1725.813 E(kin)=786.140 temperature=980.431 | | Etotal =939.672 grad(E)=103.046 E(BOND)=284.365 E(ANGL)=447.705 | | E(IMPR)=134.250 E(VDW )=14.601 E(CDIH)=41.457 E(NOE )=17.294 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1732.594 E(kin)=791.811 temperature=987.503 | | Etotal =940.783 grad(E)=105.322 E(BOND)=301.331 E(ANGL)=423.338 | | E(IMPR)=145.659 E(VDW )=14.280 E(CDIH)=33.403 E(NOE )=22.773 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1697.257 E(kin)=858.567 temperature=1070.757 | | Etotal =838.691 grad(E)=91.850 E(BOND)=244.443 E(ANGL)=431.155 | | E(IMPR)=111.981 E(VDW )=13.104 E(CDIH)=25.704 E(NOE )=12.303 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1667.498 E(kin)=843.984 temperature=1052.571 | | Etotal =823.514 grad(E)=92.204 E(BOND)=280.334 E(ANGL)=373.343 | | E(IMPR)=119.434 E(VDW )=12.221 E(CDIH)=25.223 E(NOE )=12.958 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1702.214 E(kin)=811.322 temperature=1011.836 | | Etotal =890.892 grad(E)=97.530 E(BOND)=319.548 E(ANGL)=390.339 | | E(IMPR)=126.332 E(VDW )=12.174 E(CDIH)=20.563 E(NOE )=21.936 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1698.880 E(kin)=790.259 temperature=985.567 | | Etotal =908.622 grad(E)=102.329 E(BOND)=323.280 E(ANGL)=406.478 | | E(IMPR)=119.584 E(VDW )=13.213 E(CDIH)=18.411 E(NOE )=27.656 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1702.028 E(kin)=838.664 temperature=1045.935 | | Etotal =863.364 grad(E)=98.462 E(BOND)=256.300 E(ANGL)=422.990 | | E(IMPR)=130.718 E(VDW )=12.929 E(CDIH)=18.622 E(NOE )=21.804 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1666.976 E(kin)=820.974 temperature=1023.874 | | Etotal =846.002 grad(E)=96.702 E(BOND)=285.899 E(ANGL)=400.601 | | E(IMPR)=100.901 E(VDW )=13.066 E(CDIH)=23.927 E(NOE )=21.608 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1707.788 E(kin)=789.889 temperature=985.106 | | Etotal =917.899 grad(E)=103.379 E(BOND)=321.010 E(ANGL)=404.685 | | E(IMPR)=127.306 E(VDW )=13.014 E(CDIH)=24.587 E(NOE )=27.297 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1692.073 E(kin)=783.045 temperature=976.570 | | Etotal =909.028 grad(E)=96.055 E(BOND)=322.094 E(ANGL)=409.073 | | E(IMPR)=116.856 E(VDW )=12.298 E(CDIH)=22.704 E(NOE )=26.003 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1713.569 E(kin)=812.591 temperature=1013.419 | | Etotal =900.978 grad(E)=99.491 E(BOND)=277.841 E(ANGL)=441.845 | | E(IMPR)=117.726 E(VDW )=13.297 E(CDIH)=26.379 E(NOE )=23.890 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1697.816 E(kin)=778.415 temperature=970.796 | | Etotal =919.401 grad(E)=100.540 E(BOND)=310.620 E(ANGL)=428.647 | | E(IMPR)=119.652 E(VDW )=12.200 E(CDIH)=25.728 E(NOE )=22.553 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1684.884 E(kin)=839.604 temperature=1047.108 | | Etotal =845.280 grad(E)=96.761 E(BOND)=282.070 E(ANGL)=423.830 | | E(IMPR)=73.265 E(VDW )=13.968 E(CDIH)=31.402 E(NOE )=20.744 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1709.785 E(kin)=792.603 temperature=988.491 | | Etotal =917.182 grad(E)=102.905 E(BOND)=308.009 E(ANGL)=436.481 | | E(IMPR)=104.338 E(VDW )=15.056 E(CDIH)=33.776 E(NOE )=19.522 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1734.876 E(kin)=826.038 temperature=1030.188 | | Etotal =908.839 grad(E)=105.029 E(BOND)=321.795 E(ANGL)=409.377 | | E(IMPR)=107.530 E(VDW )=15.672 E(CDIH)=32.900 E(NOE )=21.564 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1695.388 E(kin)=844.091 temperature=1052.704 | | Etotal =851.297 grad(E)=96.142 E(BOND)=270.800 E(ANGL)=414.773 | | E(IMPR)=113.727 E(VDW )=15.783 E(CDIH)=22.795 E(NOE )=13.420 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1706.631 E(kin)=786.299 temperature=980.628 | | Etotal =920.332 grad(E)=99.148 E(BOND)=298.814 E(ANGL)=410.482 | | E(IMPR)=140.038 E(VDW )=16.558 E(CDIH)=20.315 E(NOE )=34.125 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1701.033 E(kin)=790.475 temperature=985.837 | | Etotal =910.558 grad(E)=98.821 E(BOND)=306.913 E(ANGL)=413.324 | | E(IMPR)=126.776 E(VDW )=17.436 E(CDIH)=22.192 E(NOE )=23.916 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1709.864 E(kin)=830.986 temperature=1036.359 | | Etotal =878.878 grad(E)=98.826 E(BOND)=353.964 E(ANGL)=351.599 | | E(IMPR)=105.131 E(VDW )=17.306 E(CDIH)=25.200 E(NOE )=25.677 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1714.132 E(kin)=758.896 temperature=946.453 | | Etotal =955.236 grad(E)=103.606 E(BOND)=310.640 E(ANGL)=443.234 | | E(IMPR)=132.704 E(VDW )=18.187 E(CDIH)=31.082 E(NOE )=19.388 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1738.197 E(kin)=829.592 temperature=1034.621 | | Etotal =908.605 grad(E)=101.333 E(BOND)=288.303 E(ANGL)=427.315 | | E(IMPR)=117.923 E(VDW )=17.175 E(CDIH)=36.179 E(NOE )=21.710 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1703.541 E(kin)=787.766 temperature=982.458 | | Etotal =915.776 grad(E)=99.522 E(BOND)=312.445 E(ANGL)=400.689 | | E(IMPR)=130.053 E(VDW )=17.329 E(CDIH)=30.959 E(NOE )=24.301 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1701.104 E(kin)=820.110 temperature=1022.796 | | Etotal =880.994 grad(E)=99.021 E(BOND)=318.869 E(ANGL)=382.845 | | E(IMPR)=109.164 E(VDW )=16.142 E(CDIH)=35.601 E(NOE )=18.373 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1713.243 E(kin)=781.340 temperature=974.444 | | Etotal =931.904 grad(E)=104.243 E(BOND)=349.250 E(ANGL)=422.139 | | E(IMPR)=106.445 E(VDW )=14.951 E(CDIH)=23.172 E(NOE )=15.947 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1726.175 E(kin)=790.146 temperature=985.426 | | Etotal =936.029 grad(E)=101.624 E(BOND)=336.211 E(ANGL)=435.549 | | E(IMPR)=101.522 E(VDW )=15.960 E(CDIH)=26.940 E(NOE )=19.848 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1699.484 E(kin)=834.393 temperature=1040.609 | | Etotal =865.091 grad(E)=98.275 E(BOND)=255.487 E(ANGL)=421.386 | | E(IMPR)=122.563 E(VDW )=15.762 E(CDIH)=26.845 E(NOE )=23.047 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1693.510 E(kin)=808.386 temperature=1008.174 | | Etotal =885.124 grad(E)=97.687 E(BOND)=277.723 E(ANGL)=408.510 | | E(IMPR)=134.073 E(VDW )=17.533 E(CDIH)=31.905 E(NOE )=15.380 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1725.809 E(kin)=800.769 temperature=998.675 | | Etotal =925.040 grad(E)=101.729 E(BOND)=300.266 E(ANGL)=448.452 | | E(IMPR)=104.936 E(VDW )=18.019 E(CDIH)=31.302 E(NOE )=22.064 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1717.512 E(kin)=836.298 temperature=1042.985 | | Etotal =881.214 grad(E)=98.372 E(BOND)=274.057 E(ANGL)=427.453 | | E(IMPR)=112.961 E(VDW )=19.456 E(CDIH)=24.273 E(NOE )=23.013 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1716.346 E(kin)=778.780 temperature=971.251 | | Etotal =937.566 grad(E)=100.801 E(BOND)=349.284 E(ANGL)=402.738 | | E(IMPR)=121.886 E(VDW )=21.813 E(CDIH)=28.369 E(NOE )=13.475 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1713.240 E(kin)=808.261 temperature=1008.018 | | Etotal =904.979 grad(E)=100.904 E(BOND)=307.884 E(ANGL)=450.264 | | E(IMPR)=86.275 E(VDW )=21.788 E(CDIH)=23.578 E(NOE )=15.189 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1730.559 E(kin)=779.600 temperature=972.274 | | Etotal =950.959 grad(E)=104.075 E(BOND)=265.227 E(ANGL)=496.961 | | E(IMPR)=123.718 E(VDW )=23.189 E(CDIH)=22.342 E(NOE )=19.522 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1706.002 E(kin)=797.116 temperature=994.119 | | Etotal =908.886 grad(E)=99.380 E(BOND)=294.548 E(ANGL)=420.171 | | E(IMPR)=124.691 E(VDW )=25.024 E(CDIH)=29.696 E(NOE )=14.755 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1729.064 E(kin)=812.466 temperature=1013.262 | | Etotal =916.598 grad(E)=100.814 E(BOND)=300.955 E(ANGL)=413.452 | | E(IMPR)=123.694 E(VDW )=25.324 E(CDIH)=31.295 E(NOE )=21.878 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1735.247 E(kin)=772.406 temperature=963.302 | | Etotal =962.841 grad(E)=102.554 E(BOND)=320.931 E(ANGL)=409.590 | | E(IMPR)=156.702 E(VDW )=25.436 E(CDIH)=30.639 E(NOE )=19.543 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1702.093 E(kin)=822.361 temperature=1025.604 | | Etotal =879.732 grad(E)=93.253 E(BOND)=306.093 E(ANGL)=390.150 | | E(IMPR)=116.145 E(VDW )=23.474 E(CDIH)=27.828 E(NOE )=16.043 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1708.165 E(kin)=777.623 temperature=969.809 | | Etotal =930.542 grad(E)=97.692 E(BOND)=295.882 E(ANGL)=450.077 | | E(IMPR)=121.528 E(VDW )=20.237 E(CDIH)=24.107 E(NOE )=18.711 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1709.167 E(kin)=821.358 temperature=1024.352 | | Etotal =887.809 grad(E)=97.761 E(BOND)=311.807 E(ANGL)=399.962 | | E(IMPR)=112.799 E(VDW )=19.929 E(CDIH)=26.495 E(NOE )=16.817 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1696.867 E(kin)=803.080 temperature=1001.557 | | Etotal =893.788 grad(E)=97.319 E(BOND)=277.566 E(ANGL)=447.123 | | E(IMPR)=109.665 E(VDW )=17.455 E(CDIH)=23.087 E(NOE )=18.891 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1692.583 E(kin)=796.347 temperature=993.160 | | Etotal =896.236 grad(E)=98.342 E(BOND)=302.242 E(ANGL)=425.126 | | E(IMPR)=107.090 E(VDW )=15.857 E(CDIH)=28.771 E(NOE )=17.152 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1700.675 E(kin)=775.071 temperature=966.625 | | Etotal =925.604 grad(E)=102.122 E(BOND)=241.140 E(ANGL)=455.435 | | E(IMPR)=162.352 E(VDW )=13.721 E(CDIH)=30.436 E(NOE )=22.520 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1710.089 E(kin)=787.378 temperature=981.974 | | Etotal =922.711 grad(E)=103.308 E(BOND)=311.486 E(ANGL)=402.569 | | E(IMPR)=142.524 E(VDW )=12.794 E(CDIH)=32.900 E(NOE )=20.438 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1703.360 E(kin)=788.877 temperature=983.844 | | Etotal =914.483 grad(E)=97.717 E(BOND)=289.326 E(ANGL)=442.491 | | E(IMPR)=124.231 E(VDW )=12.656 E(CDIH)=29.395 E(NOE )=16.384 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1693.755 E(kin)=804.202 temperature=1002.956 | | Etotal =889.553 grad(E)=95.411 E(BOND)=277.937 E(ANGL)=403.613 | | E(IMPR)=142.479 E(VDW )=13.503 E(CDIH)=31.212 E(NOE )=20.810 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1691.051 E(kin)=801.293 temperature=999.329 | | Etotal =889.758 grad(E)=96.607 E(BOND)=289.863 E(ANGL)=416.640 | | E(IMPR)=120.172 E(VDW )=13.945 E(CDIH)=31.707 E(NOE )=17.430 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1694.571 E(kin)=807.635 temperature=1007.237 | | Etotal =886.936 grad(E)=97.575 E(BOND)=308.858 E(ANGL)=384.593 | | E(IMPR)=126.920 E(VDW )=13.498 E(CDIH)=28.299 E(NOE )=24.769 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1681.547 E(kin)=804.950 temperature=1003.889 | | Etotal =876.597 grad(E)=96.868 E(BOND)=318.999 E(ANGL)=393.420 | | E(IMPR)=108.735 E(VDW )=13.290 E(CDIH)=26.497 E(NOE )=15.656 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1691.263 E(kin)=801.451 temperature=999.525 | | Etotal =889.813 grad(E)=98.767 E(BOND)=303.954 E(ANGL)=423.145 | | E(IMPR)=103.244 E(VDW )=13.264 E(CDIH)=27.961 E(NOE )=18.244 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1695.832 E(kin)=845.016 temperature=1053.857 | | Etotal =850.817 grad(E)=94.136 E(BOND)=294.651 E(ANGL)=398.666 | | E(IMPR)=99.834 E(VDW )=13.924 E(CDIH)=23.530 E(NOE )=20.212 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1689.394 E(kin)=788.676 temperature=983.593 | | Etotal =900.718 grad(E)=96.019 E(BOND)=301.061 E(ANGL)=444.280 | | E(IMPR)=95.623 E(VDW )=14.543 E(CDIH)=22.568 E(NOE )=22.644 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1688.182 E(kin)=802.581 temperature=1000.935 | | Etotal =885.601 grad(E)=97.789 E(BOND)=283.520 E(ANGL)=435.565 | | E(IMPR)=109.339 E(VDW )=15.749 E(CDIH)=22.797 E(NOE )=18.632 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1694.853 E(kin)=838.200 temperature=1045.357 | | Etotal =856.652 grad(E)=97.617 E(BOND)=279.587 E(ANGL)=409.939 | | E(IMPR)=103.363 E(VDW )=16.323 E(CDIH)=30.062 E(NOE )=17.380 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1700.387 E(kin)=812.315 temperature=1013.075 | | Etotal =888.072 grad(E)=96.428 E(BOND)=297.528 E(ANGL)=424.601 | | E(IMPR)=94.956 E(VDW )=16.481 E(CDIH)=32.533 E(NOE )=21.973 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1704.898 E(kin)=816.926 temperature=1018.825 | | Etotal =887.972 grad(E)=97.078 E(BOND)=282.616 E(ANGL)=441.022 | | E(IMPR)=93.529 E(VDW )=17.661 E(CDIH)=30.583 E(NOE )=22.561 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1707.038 E(kin)=816.919 temperature=1018.816 | | Etotal =890.120 grad(E)=97.920 E(BOND)=280.278 E(ANGL)=402.453 | | E(IMPR)=132.485 E(VDW )=18.510 E(CDIH)=39.575 E(NOE )=16.819 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1723.311 E(kin)=768.354 temperature=958.248 | | Etotal =954.957 grad(E)=102.923 E(BOND)=319.943 E(ANGL)=448.949 | | E(IMPR)=112.098 E(VDW )=19.585 E(CDIH)=36.093 E(NOE )=18.291 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1726.916 E(kin)=767.329 temperature=956.970 | | Etotal =959.587 grad(E)=102.846 E(BOND)=306.082 E(ANGL)=453.006 | | E(IMPR)=131.717 E(VDW )=20.339 E(CDIH)=33.075 E(NOE )=15.367 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1713.667 E(kin)=860.718 temperature=1073.440 | | Etotal =852.949 grad(E)=98.544 E(BOND)=256.832 E(ANGL)=411.917 | | E(IMPR)=112.223 E(VDW )=20.376 E(CDIH)=31.327 E(NOE )=20.273 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1705.123 E(kin)=820.438 temperature=1023.205 | | Etotal =884.685 grad(E)=97.779 E(BOND)=287.114 E(ANGL)=419.779 | | E(IMPR)=107.228 E(VDW )=20.968 E(CDIH)=33.628 E(NOE )=15.967 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1716.296 E(kin)=804.169 temperature=1002.915 | | Etotal =912.127 grad(E)=98.901 E(BOND)=272.672 E(ANGL)=436.768 | | E(IMPR)=127.645 E(VDW )=20.341 E(CDIH)=34.220 E(NOE )=20.481 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1696.797 E(kin)=809.702 temperature=1009.815 | | Etotal =887.095 grad(E)=98.497 E(BOND)=304.251 E(ANGL)=404.243 | | E(IMPR)=111.070 E(VDW )=20.046 E(CDIH)=25.599 E(NOE )=21.886 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1729.414 E(kin)=755.618 temperature=942.365 | | Etotal =973.795 grad(E)=107.736 E(BOND)=312.986 E(ANGL)=443.176 | | E(IMPR)=146.297 E(VDW )=19.982 E(CDIH)=24.256 E(NOE )=27.098 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1715.558 E(kin)=790.771 temperature=986.205 | | Etotal =924.787 grad(E)=101.596 E(BOND)=291.900 E(ANGL)=455.058 | | E(IMPR)=112.210 E(VDW )=20.169 E(CDIH)=30.080 E(NOE )=15.370 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1705.725 E(kin)=805.691 temperature=1004.813 | | Etotal =900.034 grad(E)=97.966 E(BOND)=313.365 E(ANGL)=399.115 | | E(IMPR)=127.703 E(VDW )=18.063 E(CDIH)=30.418 E(NOE )=11.370 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1722.731 E(kin)=760.675 temperature=948.671 | | Etotal =962.056 grad(E)=103.723 E(BOND)=305.790 E(ANGL)=477.084 | | E(IMPR)=111.574 E(VDW )=16.748 E(CDIH)=32.458 E(NOE )=18.402 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1715.969 E(kin)=776.759 temperature=968.731 | | Etotal =939.209 grad(E)=100.948 E(BOND)=319.919 E(ANGL)=437.410 | | E(IMPR)=115.080 E(VDW )=16.604 E(CDIH)=28.067 E(NOE )=22.130 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1712.997 E(kin)=825.218 temperature=1029.166 | | Etotal =887.779 grad(E)=99.966 E(BOND)=248.261 E(ANGL)=453.195 | | E(IMPR)=117.140 E(VDW )=17.275 E(CDIH)=26.675 E(NOE )=25.234 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1687.680 E(kin)=742.456 temperature=925.950 | | Etotal =945.224 grad(E)=101.045 E(BOND)=322.201 E(ANGL)=450.437 | | E(IMPR)=116.659 E(VDW )=17.109 E(CDIH)=29.026 E(NOE )=9.790 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1691.611 E(kin)=787.115 temperature=981.646 | | Etotal =904.496 grad(E)=96.486 E(BOND)=278.206 E(ANGL)=439.188 | | E(IMPR)=124.534 E(VDW )=18.337 E(CDIH)=22.484 E(NOE )=21.747 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1701.900 E(kin)=832.189 temperature=1037.861 | | Etotal =869.711 grad(E)=97.744 E(BOND)=255.547 E(ANGL)=449.867 | | E(IMPR)=102.934 E(VDW )=17.619 E(CDIH)=25.670 E(NOE )=18.073 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1713.966 E(kin)=752.758 temperature=938.798 | | Etotal =961.208 grad(E)=102.441 E(BOND)=317.277 E(ANGL)=458.762 | | E(IMPR)=114.286 E(VDW )=16.753 E(CDIH)=29.313 E(NOE )=24.817 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1711.362 E(kin)=840.233 temperature=1047.893 | | Etotal =871.128 grad(E)=99.716 E(BOND)=297.129 E(ANGL)=397.998 | | E(IMPR)=111.889 E(VDW )=17.189 E(CDIH)=27.904 E(NOE )=19.020 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1714.279 E(kin)=748.198 temperature=933.112 | | Etotal =966.081 grad(E)=106.317 E(BOND)=306.445 E(ANGL)=460.370 | | E(IMPR)=127.512 E(VDW )=16.208 E(CDIH)=34.270 E(NOE )=21.277 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1698.698 E(kin)=806.079 temperature=1005.297 | | Etotal =892.619 grad(E)=99.932 E(BOND)=324.896 E(ANGL)=411.777 | | E(IMPR)=92.218 E(VDW )=16.036 E(CDIH)=26.088 E(NOE )=21.604 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1715.699 E(kin)=819.684 temperature=1022.265 | | Etotal =896.015 grad(E)=98.404 E(BOND)=294.230 E(ANGL)=414.415 | | E(IMPR)=115.827 E(VDW )=16.101 E(CDIH)=35.061 E(NOE )=20.382 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1734.509 E(kin)=807.007 temperature=1006.454 | | Etotal =927.502 grad(E)=105.242 E(BOND)=353.784 E(ANGL)=388.897 | | E(IMPR)=114.642 E(VDW )=15.946 E(CDIH)=40.635 E(NOE )=13.598 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1718.384 E(kin)=847.402 temperature=1056.833 | | Etotal =870.982 grad(E)=99.951 E(BOND)=281.925 E(ANGL)=409.121 | | E(IMPR)=110.594 E(VDW )=16.036 E(CDIH)=36.759 E(NOE )=16.547 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1718.036 E(kin)=819.780 temperature=1022.384 | | Etotal =898.256 grad(E)=98.534 E(BOND)=315.523 E(ANGL)=411.314 | | E(IMPR)=103.332 E(VDW )=15.847 E(CDIH)=34.341 E(NOE )=17.899 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1711.487 E(kin)=808.054 temperature=1007.760 | | Etotal =903.433 grad(E)=99.531 E(BOND)=326.586 E(ANGL)=425.384 | | E(IMPR)=86.455 E(VDW )=13.888 E(CDIH)=28.509 E(NOE )=22.611 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1713.703 E(kin)=807.913 temperature=1007.585 | | Etotal =905.789 grad(E)=101.857 E(BOND)=294.408 E(ANGL)=420.676 | | E(IMPR)=125.722 E(VDW )=14.215 E(CDIH)=28.772 E(NOE )=21.997 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1703.754 E(kin)=794.505 temperature=990.863 | | Etotal =909.249 grad(E)=98.568 E(BOND)=327.292 E(ANGL)=383.323 | | E(IMPR)=120.845 E(VDW )=15.186 E(CDIH)=27.656 E(NOE )=34.947 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1706.786 E(kin)=805.949 temperature=1005.135 | | Etotal =900.837 grad(E)=99.766 E(BOND)=335.907 E(ANGL)=395.644 | | E(IMPR)=106.686 E(VDW )=13.964 E(CDIH)=25.770 E(NOE )=22.866 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1715.831 E(kin)=823.093 temperature=1026.516 | | Etotal =892.739 grad(E)=104.113 E(BOND)=322.111 E(ANGL)=389.368 | | E(IMPR)=121.458 E(VDW )=14.242 E(CDIH)=29.034 E(NOE )=16.525 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1711.051 E(kin)=818.969 temperature=1021.373 | | Etotal =892.082 grad(E)=99.144 E(BOND)=286.439 E(ANGL)=446.254 | | E(IMPR)=93.493 E(VDW )=13.969 E(CDIH)=33.160 E(NOE )=18.767 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1716.616 E(kin)=758.277 temperature=945.682 | | Etotal =958.338 grad(E)=102.480 E(BOND)=308.430 E(ANGL)=482.471 | | E(IMPR)=101.201 E(VDW )=14.413 E(CDIH)=36.906 E(NOE )=14.917 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1711.050 E(kin)=763.132 temperature=951.737 | | Etotal =947.918 grad(E)=100.557 E(BOND)=342.762 E(ANGL)=419.063 | | E(IMPR)=120.110 E(VDW )=14.147 E(CDIH)=30.728 E(NOE )=21.108 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1707.119 E(kin)=800.270 temperature=998.053 | | Etotal =906.848 grad(E)=103.552 E(BOND)=300.224 E(ANGL)=412.262 | | E(IMPR)=127.890 E(VDW )=16.436 E(CDIH)=29.322 E(NOE )=20.714 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1722.422 E(kin)=790.427 temperature=985.777 | | Etotal =931.995 grad(E)=105.976 E(BOND)=329.396 E(ANGL)=422.523 | | E(IMPR)=116.907 E(VDW )=18.438 E(CDIH)=29.789 E(NOE )=14.941 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1714.595 E(kin)=764.823 temperature=953.845 | | Etotal =949.773 grad(E)=102.946 E(BOND)=341.106 E(ANGL)=431.597 | | E(IMPR)=114.496 E(VDW )=18.101 E(CDIH)=28.666 E(NOE )=15.805 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1721.664 E(kin)=749.432 temperature=934.650 | | Etotal =972.232 grad(E)=107.672 E(BOND)=320.807 E(ANGL)=431.558 | | E(IMPR)=147.574 E(VDW )=20.475 E(CDIH)=31.012 E(NOE )=20.804 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1729.499 E(kin)=820.036 temperature=1022.704 | | Etotal =909.462 grad(E)=104.814 E(BOND)=272.667 E(ANGL)=433.288 | | E(IMPR)=137.171 E(VDW )=20.832 E(CDIH)=27.037 E(NOE )=18.468 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1725.890 E(kin)=795.850 temperature=992.540 | | Etotal =930.039 grad(E)=106.810 E(BOND)=324.195 E(ANGL)=417.004 | | E(IMPR)=121.170 E(VDW )=19.975 E(CDIH)=27.787 E(NOE )=19.907 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1719.766 E(kin)=804.034 temperature=1002.747 | | Etotal =915.731 grad(E)=105.940 E(BOND)=298.734 E(ANGL)=413.161 | | E(IMPR)=136.892 E(VDW )=20.062 E(CDIH)=25.091 E(NOE )=21.791 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1705.940 E(kin)=819.338 temperature=1021.833 | | Etotal =886.602 grad(E)=102.687 E(BOND)=286.425 E(ANGL)=434.308 | | E(IMPR)=104.455 E(VDW )=19.606 E(CDIH)=26.852 E(NOE )=14.956 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1709.385 E(kin)=777.824 temperature=970.060 | | Etotal =931.560 grad(E)=103.794 E(BOND)=300.472 E(ANGL)=443.450 | | E(IMPR)=120.519 E(VDW )=19.994 E(CDIH)=30.904 E(NOE )=16.221 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1728.108 E(kin)=815.207 temperature=1016.682 | | Etotal =912.900 grad(E)=104.314 E(BOND)=282.644 E(ANGL)=442.762 | | E(IMPR)=109.422 E(VDW )=19.313 E(CDIH)=28.706 E(NOE )=30.053 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1700.376 E(kin)=870.011 temperature=1085.030 | | Etotal =830.364 grad(E)=99.475 E(BOND)=257.881 E(ANGL)=396.257 | | E(IMPR)=104.986 E(VDW )=19.685 E(CDIH)=32.729 E(NOE )=18.826 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1708.522 E(kin)=817.232 temperature=1019.207 | | Etotal =891.290 grad(E)=102.550 E(BOND)=334.414 E(ANGL)=396.364 | | E(IMPR)=101.991 E(VDW )=20.649 E(CDIH)=28.686 E(NOE )=9.185 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1694.163 E(kin)=786.404 temperature=980.759 | | Etotal =907.759 grad(E)=101.458 E(BOND)=295.265 E(ANGL)=414.943 | | E(IMPR)=125.812 E(VDW )=20.620 E(CDIH)=24.201 E(NOE )=26.919 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1728.439 E(kin)=776.627 temperature=968.566 | | Etotal =951.812 grad(E)=106.013 E(BOND)=310.961 E(ANGL)=427.166 | | E(IMPR)=138.941 E(VDW )=21.080 E(CDIH)=30.923 E(NOE )=22.740 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1716.412 E(kin)=802.838 temperature=1001.256 | | Etotal =913.573 grad(E)=104.318 E(BOND)=286.715 E(ANGL)=447.165 | | E(IMPR)=107.469 E(VDW )=20.508 E(CDIH)=32.216 E(NOE )=19.500 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1722.606 E(kin)=799.096 temperature=996.588 | | Etotal =923.510 grad(E)=102.987 E(BOND)=276.759 E(ANGL)=449.317 | | E(IMPR)=121.639 E(VDW )=20.303 E(CDIH)=30.120 E(NOE )=25.372 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1720.967 E(kin)=811.888 temperature=1012.541 | | Etotal =909.079 grad(E)=106.040 E(BOND)=279.407 E(ANGL)=425.305 | | E(IMPR)=136.706 E(VDW )=19.071 E(CDIH)=26.581 E(NOE )=22.008 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1739.324 E(kin)=801.247 temperature=999.270 | | Etotal =938.077 grad(E)=106.222 E(BOND)=342.652 E(ANGL)=383.122 | | E(IMPR)=138.303 E(VDW )=17.614 E(CDIH)=29.822 E(NOE )=26.565 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1727.010 E(kin)=855.849 temperature=1067.368 | | Etotal =871.160 grad(E)=101.854 E(BOND)=243.519 E(ANGL)=438.582 | | E(IMPR)=123.731 E(VDW )=17.418 E(CDIH)=29.199 E(NOE )=18.711 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1717.603 E(kin)=836.942 temperature=1043.788 | | Etotal =880.661 grad(E)=97.480 E(BOND)=284.460 E(ANGL)=397.276 | | E(IMPR)=130.561 E(VDW )=15.992 E(CDIH)=30.063 E(NOE )=22.309 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1693.666 E(kin)=765.385 temperature=954.546 | | Etotal =928.281 grad(E)=101.491 E(BOND)=332.584 E(ANGL)=408.070 | | E(IMPR)=122.091 E(VDW )=14.762 E(CDIH)=30.985 E(NOE )=19.789 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1701.431 E(kin)=825.721 temperature=1029.793 | | Etotal =875.710 grad(E)=99.327 E(BOND)=314.400 E(ANGL)=384.799 | | E(IMPR)=108.974 E(VDW )=14.337 E(CDIH)=33.341 E(NOE )=19.859 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1714.064 E(kin)=815.563 temperature=1017.125 | | Etotal =898.502 grad(E)=101.457 E(BOND)=271.348 E(ANGL)=470.624 | | E(IMPR)=90.641 E(VDW )=15.751 E(CDIH)=26.771 E(NOE )=23.367 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1690.889 E(kin)=758.966 temperature=946.540 | | Etotal =931.923 grad(E)=101.768 E(BOND)=314.924 E(ANGL)=451.804 | | E(IMPR)=102.498 E(VDW )=16.615 E(CDIH)=21.430 E(NOE )=24.653 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1702.713 E(kin)=778.791 temperature=971.265 | | Etotal =923.923 grad(E)=104.980 E(BOND)=307.727 E(ANGL)=421.539 | | E(IMPR)=130.142 E(VDW )=17.194 E(CDIH)=25.495 E(NOE )=21.825 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1680.926 E(kin)=789.188 temperature=984.232 | | Etotal =891.738 grad(E)=99.669 E(BOND)=314.979 E(ANGL)=421.028 | | E(IMPR)=98.633 E(VDW )=17.642 E(CDIH)=26.458 E(NOE )=12.999 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1686.216 E(kin)=787.368 temperature=981.962 | | Etotal =898.848 grad(E)=98.194 E(BOND)=307.888 E(ANGL)=427.223 | | E(IMPR)=110.112 E(VDW )=17.294 E(CDIH)=20.905 E(NOE )=15.426 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1669.631 E(kin)=805.740 temperature=1004.874 | | Etotal =863.891 grad(E)=98.026 E(BOND)=283.771 E(ANGL)=422.230 | | E(IMPR)=97.578 E(VDW )=16.969 E(CDIH)=23.987 E(NOE )=19.357 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1677.521 E(kin)=852.897 temperature=1063.687 | | Etotal =824.624 grad(E)=95.806 E(BOND)=269.614 E(ANGL)=396.072 | | E(IMPR)=96.829 E(VDW )=16.920 E(CDIH)=25.916 E(NOE )=19.273 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2603.135 E(kin)=818.353 temperature=1020.604 | | Etotal =1784.782 grad(E)=117.048 E(BOND)=313.496 E(ANGL)=373.753 | | E(IMPR)=102.108 E(VDW )=9.936 E(CDIH)=968.584 E(NOE )=16.905 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1538.639 E(kin)=768.406 temperature=958.314 | | Etotal =770.232 grad(E)=75.763 E(BOND)=204.976 E(ANGL)=331.690 | | E(IMPR)=88.854 E(VDW )=16.099 E(CDIH)=66.709 E(NOE )=61.904 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00875 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1544.342 E(kin)=768.406 temperature=958.314 | | Etotal =775.936 grad(E)=75.763 E(BOND)=204.976 E(ANGL)=331.690 | | E(IMPR)=88.854 E(VDW )=21.803 E(CDIH)=66.709 E(NOE )=61.904 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1565.541 E(kin)=734.539 temperature=916.077 | | Etotal =831.002 grad(E)=80.646 E(BOND)=186.064 E(ANGL)=367.982 | | E(IMPR)=89.887 E(VDW )=23.043 E(CDIH)=55.469 E(NOE )=108.556 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01786 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1573.619 E(kin)=734.539 temperature=916.077 | | Etotal =839.079 grad(E)=80.648 E(BOND)=186.064 E(ANGL)=367.982 | | E(IMPR)=89.887 E(VDW )=31.121 E(CDIH)=55.469 E(NOE )=108.556 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1464.443 E(kin)=675.823 temperature=842.849 | | Etotal =788.620 grad(E)=83.468 E(BOND)=194.428 E(ANGL)=379.626 | | E(IMPR)=86.028 E(VDW )=18.032 E(CDIH)=63.455 E(NOE )=47.051 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991587 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1470.326 E(kin)=675.823 temperature=842.849 | | Etotal =794.503 grad(E)=83.469 E(BOND)=194.428 E(ANGL)=379.626 | | E(IMPR)=86.028 E(VDW )=23.915 E(CDIH)=63.455 E(NOE )=47.051 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1391.193 E(kin)=662.098 temperature=825.732 | | Etotal =729.095 grad(E)=79.977 E(BOND)=186.454 E(ANGL)=315.244 | | E(IMPR)=85.662 E(VDW )=29.482 E(CDIH)=33.630 E(NOE )=78.623 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03217 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1401.263 E(kin)=662.098 temperature=825.732 | | Etotal =739.165 grad(E)=79.978 E(BOND)=186.454 E(ANGL)=315.244 | | E(IMPR)=85.662 E(VDW )=39.552 E(CDIH)=33.630 E(NOE )=78.623 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1298.277 E(kin)=598.897 temperature=746.911 | | Etotal =699.380 grad(E)=73.045 E(BOND)=201.827 E(ANGL)=294.287 | | E(IMPR)=59.782 E(VDW )=28.273 E(CDIH)=35.866 E(NOE )=79.345 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995882 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1307.429 E(kin)=598.897 temperature=746.911 | | Etotal =708.532 grad(E)=73.048 E(BOND)=201.827 E(ANGL)=294.287 | | E(IMPR)=59.782 E(VDW )=37.424 E(CDIH)=35.866 E(NOE )=79.345 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1231.118 E(kin)=549.539 temperature=685.355 | | Etotal =681.578 grad(E)=73.828 E(BOND)=177.966 E(ANGL)=317.537 | | E(IMPR)=71.671 E(VDW )=21.066 E(CDIH)=63.822 E(NOE )=29.516 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979079 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1237.143 E(kin)=549.539 temperature=685.355 | | Etotal =687.603 grad(E)=73.825 E(BOND)=177.966 E(ANGL)=317.537 | | E(IMPR)=71.671 E(VDW )=27.091 E(CDIH)=63.822 E(NOE )=29.516 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1141.831 E(kin)=503.482 temperature=627.915 | | Etotal =638.349 grad(E)=72.626 E(BOND)=164.866 E(ANGL)=280.688 | | E(IMPR)=68.226 E(VDW )=32.637 E(CDIH)=16.784 E(NOE )=75.148 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966024 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1151.340 E(kin)=503.482 temperature=627.915 | | Etotal =647.858 grad(E)=72.640 E(BOND)=164.866 E(ANGL)=280.688 | | E(IMPR)=68.226 E(VDW )=42.146 E(CDIH)=16.784 E(NOE )=75.148 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1063.153 E(kin)=488.852 temperature=609.669 | | Etotal =574.302 grad(E)=68.009 E(BOND)=180.574 E(ANGL)=231.334 | | E(IMPR)=59.894 E(VDW )=28.352 E(CDIH)=26.602 E(NOE )=47.545 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01611 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1070.788 E(kin)=488.852 temperature=609.669 | | Etotal =581.937 grad(E)=68.016 E(BOND)=180.574 E(ANGL)=231.334 | | E(IMPR)=59.894 E(VDW )=35.987 E(CDIH)=26.602 E(NOE )=47.545 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=986.605 E(kin)=453.147 temperature=565.139 | | Etotal =533.458 grad(E)=67.623 E(BOND)=140.023 E(ANGL)=240.392 | | E(IMPR)=60.147 E(VDW )=26.128 E(CDIH)=11.591 E(NOE )=55.177 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02753 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=993.148 E(kin)=453.147 temperature=565.139 | | Etotal =540.001 grad(E)=67.641 E(BOND)=140.023 E(ANGL)=240.392 | | E(IMPR)=60.147 E(VDW )=32.671 E(CDIH)=11.591 E(NOE )=55.177 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=906.559 E(kin)=399.277 temperature=497.956 | | Etotal =507.282 grad(E)=67.731 E(BOND)=125.823 E(ANGL)=221.226 | | E(IMPR)=61.080 E(VDW )=18.988 E(CDIH)=20.902 E(NOE )=59.264 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995913 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=910.353 E(kin)=399.277 temperature=497.956 | | Etotal =511.075 grad(E)=67.727 E(BOND)=125.823 E(ANGL)=221.226 | | E(IMPR)=61.080 E(VDW )=22.781 E(CDIH)=20.902 E(NOE )=59.264 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=840.788 E(kin)=356.487 temperature=444.591 | | Etotal =484.301 grad(E)=67.074 E(BOND)=132.171 E(ANGL)=206.726 | | E(IMPR)=52.902 E(VDW )=26.808 E(CDIH)=15.278 E(NOE )=50.414 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987979 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=845.956 E(kin)=356.487 temperature=444.591 | | Etotal =489.469 grad(E)=67.078 E(BOND)=132.171 E(ANGL)=206.726 | | E(IMPR)=52.902 E(VDW )=31.976 E(CDIH)=15.278 E(NOE )=50.414 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=754.634 E(kin)=316.494 temperature=394.714 | | Etotal =438.140 grad(E)=63.020 E(BOND)=104.254 E(ANGL)=179.917 | | E(IMPR)=44.615 E(VDW )=26.931 E(CDIH)=19.273 E(NOE )=63.149 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986785 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=759.404 E(kin)=316.494 temperature=394.714 | | Etotal =442.909 grad(E)=63.042 E(BOND)=104.254 E(ANGL)=179.917 | | E(IMPR)=44.615 E(VDW )=31.700 E(CDIH)=19.273 E(NOE )=63.149 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=680.511 E(kin)=279.197 temperature=348.199 | | Etotal =401.314 grad(E)=59.265 E(BOND)=106.690 E(ANGL)=164.650 | | E(IMPR)=39.487 E(VDW )=19.461 E(CDIH)=20.287 E(NOE )=50.739 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994854 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=682.257 E(kin)=279.197 temperature=348.199 | | Etotal =403.060 grad(E)=59.252 E(BOND)=106.690 E(ANGL)=164.650 | | E(IMPR)=39.487 E(VDW )=21.207 E(CDIH)=20.287 E(NOE )=50.739 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=596.900 E(kin)=244.147 temperature=304.487 | | Etotal =352.752 grad(E)=53.970 E(BOND)=84.363 E(ANGL)=143.710 | | E(IMPR)=29.950 E(VDW )=21.677 E(CDIH)=16.947 E(NOE )=56.105 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01496 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=599.298 E(kin)=244.147 temperature=304.487 | | Etotal =355.151 grad(E)=54.000 E(BOND)=84.363 E(ANGL)=143.710 | | E(IMPR)=29.950 E(VDW )=24.075 E(CDIH)=16.947 E(NOE )=56.105 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=506.453 E(kin)=202.544 temperature=252.601 | | Etotal =303.909 grad(E)=48.005 E(BOND)=73.568 E(ANGL)=115.826 | | E(IMPR)=28.300 E(VDW )=14.083 E(CDIH)=10.592 E(NOE )=61.541 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01041 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=506.516 E(kin)=202.544 temperature=252.601 | | Etotal =303.972 grad(E)=48.058 E(BOND)=73.568 E(ANGL)=115.826 | | E(IMPR)=28.300 E(VDW )=14.145 E(CDIH)=10.592 E(NOE )=61.541 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=435.874 E(kin)=169.986 temperature=211.997 | | Etotal =265.888 grad(E)=44.639 E(BOND)=66.687 E(ANGL)=93.432 | | E(IMPR)=20.180 E(VDW )=12.700 E(CDIH)=10.879 E(NOE )=62.009 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05998 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=435.949 E(kin)=169.986 temperature=211.997 | | Etotal =265.964 grad(E)=44.621 E(BOND)=66.687 E(ANGL)=93.432 | | E(IMPR)=20.180 E(VDW )=12.776 E(CDIH)=10.879 E(NOE )=62.009 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=346.644 E(kin)=125.663 temperature=156.720 | | Etotal =220.981 grad(E)=38.591 E(BOND)=43.859 E(ANGL)=73.962 | | E(IMPR)=20.794 E(VDW )=14.757 E(CDIH)=16.033 E(NOE )=51.576 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04480 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.847 E(kin)=125.663 temperature=156.720 | | Etotal =221.184 grad(E)=38.595 E(BOND)=43.859 E(ANGL)=73.962 | | E(IMPR)=20.794 E(VDW )=14.961 E(CDIH)=16.033 E(NOE )=51.576 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.835 E(kin)=80.918 temperature=100.916 | | Etotal =181.917 grad(E)=32.417 E(BOND)=29.015 E(ANGL)=58.355 | | E(IMPR)=16.353 E(VDW )=4.050 E(CDIH)=10.202 E(NOE )=63.943 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00916 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =132.149 grad(E)=3.040 E(BOND)=4.906 E(ANGL)=22.428 | | E(IMPR)=3.927 E(VDW )=28.527 E(CDIH)=9.477 E(NOE )=62.883 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =126.943 grad(E)=2.587 E(BOND)=4.662 E(ANGL)=21.589 | | E(IMPR)=3.938 E(VDW )=25.588 E(CDIH)=10.234 E(NOE )=60.933 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =124.541 grad(E)=1.387 E(BOND)=4.765 E(ANGL)=20.609 | | E(IMPR)=3.394 E(VDW )=24.198 E(CDIH)=10.044 E(NOE )=61.532 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =122.941 grad(E)=1.505 E(BOND)=4.504 E(ANGL)=20.491 | | E(IMPR)=3.232 E(VDW )=22.831 E(CDIH)=9.855 E(NOE )=62.028 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =121.563 grad(E)=1.526 E(BOND)=4.521 E(ANGL)=20.384 | | E(IMPR)=3.146 E(VDW )=21.471 E(CDIH)=9.956 E(NOE )=62.085 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =120.028 grad(E)=1.217 E(BOND)=4.577 E(ANGL)=20.786 | | E(IMPR)=3.295 E(VDW )=20.194 E(CDIH)=9.673 E(NOE )=61.503 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =118.866 grad(E)=1.223 E(BOND)=4.094 E(ANGL)=20.448 | | E(IMPR)=3.498 E(VDW )=19.739 E(CDIH)=9.781 E(NOE )=61.305 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =117.787 grad(E)=0.867 E(BOND)=4.091 E(ANGL)=20.287 | | E(IMPR)=3.634 E(VDW )=19.021 E(CDIH)=10.100 E(NOE )=60.654 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =117.014 grad(E)=1.052 E(BOND)=4.087 E(ANGL)=20.043 | | E(IMPR)=3.620 E(VDW )=18.802 E(CDIH)=10.078 E(NOE )=60.384 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =116.214 grad(E)=0.874 E(BOND)=4.212 E(ANGL)=19.705 | | E(IMPR)=3.627 E(VDW )=17.902 E(CDIH)=10.030 E(NOE )=60.737 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =115.366 grad(E)=0.968 E(BOND)=3.955 E(ANGL)=19.421 | | E(IMPR)=3.617 E(VDW )=17.842 E(CDIH)=10.230 E(NOE )=60.301 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =114.508 grad(E)=0.721 E(BOND)=3.951 E(ANGL)=19.529 | | E(IMPR)=3.592 E(VDW )=17.318 E(CDIH)=10.152 E(NOE )=59.966 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =113.952 grad(E)=0.789 E(BOND)=3.685 E(ANGL)=19.185 | | E(IMPR)=3.606 E(VDW )=17.531 E(CDIH)=10.123 E(NOE )=59.822 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =113.520 grad(E)=0.591 E(BOND)=3.704 E(ANGL)=18.999 | | E(IMPR)=3.539 E(VDW )=17.526 E(CDIH)=10.229 E(NOE )=59.523 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0001 ----------------------- | Etotal =113.275 grad(E)=0.560 E(BOND)=3.719 E(ANGL)=18.665 | | E(IMPR)=3.645 E(VDW )=17.483 E(CDIH)=10.217 E(NOE )=59.547 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.008 grad(E)=0.447 E(BOND)=3.798 E(ANGL)=18.729 | | E(IMPR)=3.579 E(VDW )=17.144 E(CDIH)=10.182 E(NOE )=59.576 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =112.774 grad(E)=0.473 E(BOND)=3.884 E(ANGL)=18.638 | | E(IMPR)=3.602 E(VDW )=16.900 E(CDIH)=10.412 E(NOE )=59.338 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.455 grad(E)=0.631 E(BOND)=3.908 E(ANGL)=18.438 | | E(IMPR)=3.474 E(VDW )=16.692 E(CDIH)=10.551 E(NOE )=59.392 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.135 grad(E)=0.548 E(BOND)=3.829 E(ANGL)=18.147 | | E(IMPR)=3.394 E(VDW )=16.764 E(CDIH)=10.246 E(NOE )=59.754 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.937 grad(E)=0.368 E(BOND)=3.684 E(ANGL)=18.056 | | E(IMPR)=3.385 E(VDW )=16.808 E(CDIH)=10.035 E(NOE )=59.968 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =111.790 grad(E)=0.414 E(BOND)=3.613 E(ANGL)=17.973 | | E(IMPR)=3.384 E(VDW )=16.925 E(CDIH)=9.973 E(NOE )=59.922 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.645 grad(E)=0.418 E(BOND)=3.648 E(ANGL)=17.997 | | E(IMPR)=3.348 E(VDW )=16.851 E(CDIH)=9.994 E(NOE )=59.806 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =111.535 grad(E)=0.320 E(BOND)=3.636 E(ANGL)=17.931 | | E(IMPR)=3.340 E(VDW )=16.786 E(CDIH)=10.179 E(NOE )=59.663 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =111.428 grad(E)=0.330 E(BOND)=3.656 E(ANGL)=17.939 | | E(IMPR)=3.374 E(VDW )=16.870 E(CDIH)=10.304 E(NOE )=59.284 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =111.350 grad(E)=0.297 E(BOND)=3.710 E(ANGL)=17.928 | | E(IMPR)=3.397 E(VDW )=16.863 E(CDIH)=10.329 E(NOE )=59.123 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =111.267 grad(E)=0.338 E(BOND)=3.684 E(ANGL)=17.971 | | E(IMPR)=3.386 E(VDW )=16.873 E(CDIH)=10.310 E(NOE )=59.043 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =111.112 grad(E)=0.416 E(BOND)=3.511 E(ANGL)=17.907 | | E(IMPR)=3.309 E(VDW )=16.733 E(CDIH)=10.226 E(NOE )=59.427 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =110.978 grad(E)=0.453 E(BOND)=3.550 E(ANGL)=17.823 | | E(IMPR)=3.249 E(VDW )=16.692 E(CDIH)=10.246 E(NOE )=59.418 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =110.828 grad(E)=0.371 E(BOND)=3.499 E(ANGL)=17.853 | | E(IMPR)=3.252 E(VDW )=16.636 E(CDIH)=10.445 E(NOE )=59.143 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =110.691 grad(E)=0.330 E(BOND)=3.516 E(ANGL)=17.853 | | E(IMPR)=3.296 E(VDW )=16.419 E(CDIH)=10.589 E(NOE )=59.017 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.536 grad(E)=0.353 E(BOND)=3.554 E(ANGL)=17.694 | | E(IMPR)=3.272 E(VDW )=16.405 E(CDIH)=10.475 E(NOE )=59.136 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.431 grad(E)=0.307 E(BOND)=3.509 E(ANGL)=17.874 | | E(IMPR)=3.227 E(VDW )=16.413 E(CDIH)=10.632 E(NOE )=58.776 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =110.338 grad(E)=0.311 E(BOND)=3.612 E(ANGL)=18.022 | | E(IMPR)=3.278 E(VDW )=16.330 E(CDIH)=10.987 E(NOE )=58.109 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.259 grad(E)=0.364 E(BOND)=3.638 E(ANGL)=18.096 | | E(IMPR)=3.301 E(VDW )=16.179 E(CDIH)=11.090 E(NOE )=57.955 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.131 grad(E)=0.374 E(BOND)=3.624 E(ANGL)=18.162 | | E(IMPR)=3.322 E(VDW )=16.060 E(CDIH)=11.035 E(NOE )=57.927 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =110.028 grad(E)=0.292 E(BOND)=3.635 E(ANGL)=18.009 | | E(IMPR)=3.264 E(VDW )=16.327 E(CDIH)=11.066 E(NOE )=57.727 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.946 grad(E)=0.352 E(BOND)=3.572 E(ANGL)=18.024 | | E(IMPR)=3.238 E(VDW )=16.364 E(CDIH)=11.293 E(NOE )=57.456 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.851 grad(E)=0.362 E(BOND)=3.530 E(ANGL)=17.846 | | E(IMPR)=3.213 E(VDW )=16.379 E(CDIH)=11.614 E(NOE )=57.270 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =109.750 grad(E)=0.317 E(BOND)=3.592 E(ANGL)=17.835 | | E(IMPR)=3.172 E(VDW )=16.313 E(CDIH)=11.635 E(NOE )=57.203 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.664 grad(E)=0.285 E(BOND)=3.577 E(ANGL)=17.837 | | E(IMPR)=3.217 E(VDW )=16.439 E(CDIH)=11.628 E(NOE )=56.965 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.085 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.085 E(NOE)= 41.758 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.836018E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.284 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.781 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.816 Energy= 0.037 C= 1.000 Equil= -31.762 Delta= -10.946 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.820 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.82008 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.362659E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.486 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.485907 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.384 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.384325 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_75.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_75.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 76.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.204123190E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.01486 0.18705 -0.07359 ang. mom. [amu A/ps] : 7077.99858 29110.10548 21824.23008 kin. ener. [Kcal/mol] : 1.30587 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1571.830 E(kin)=792.301 temperature=988.115 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1992.865 E(kin)=816.169 temperature=1017.881 | | Etotal =1176.695 grad(E)=62.342 E(BOND)=244.867 E(ANGL)=378.693 | | E(IMPR)=100.256 E(VDW )=11.364 E(CDIH)=134.709 E(NOE )=306.807 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1894.263 E(kin)=863.856 temperature=1077.354 | | Etotal =1030.407 grad(E)=57.771 E(BOND)=203.198 E(ANGL)=374.033 | | E(IMPR)=95.707 E(VDW )=13.527 E(CDIH)=91.713 E(NOE )=252.229 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1803.049 E(kin)=782.171 temperature=975.480 | | Etotal =1020.879 grad(E)=60.793 E(BOND)=224.055 E(ANGL)=405.397 | | E(IMPR)=82.057 E(VDW )=16.789 E(CDIH)=90.491 E(NOE )=202.090 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1754.210 E(kin)=860.149 temperature=1072.730 | | Etotal =894.061 grad(E)=56.599 E(BOND)=208.343 E(ANGL)=307.805 | | E(IMPR)=81.556 E(VDW )=18.206 E(CDIH)=98.409 E(NOE )=179.742 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1704.566 E(kin)=805.905 temperature=1005.081 | | Etotal =898.661 grad(E)=55.942 E(BOND)=210.199 E(ANGL)=340.859 | | E(IMPR)=72.521 E(VDW )=17.604 E(CDIH)=97.575 E(NOE )=159.904 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1678.834 E(kin)=809.965 temperature=1010.144 | | Etotal =868.869 grad(E)=54.841 E(BOND)=177.209 E(ANGL)=366.314 | | E(IMPR)=68.761 E(VDW )=22.546 E(CDIH)=84.455 E(NOE )=149.584 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1698.929 E(kin)=790.916 temperature=986.387 | | Etotal =908.013 grad(E)=56.210 E(BOND)=196.807 E(ANGL)=341.145 | | E(IMPR)=95.038 E(VDW )=24.516 E(CDIH)=87.405 E(NOE )=163.103 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1698.595 E(kin)=786.875 temperature=981.347 | | Etotal =911.720 grad(E)=55.868 E(BOND)=204.286 E(ANGL)=378.924 | | E(IMPR)=72.833 E(VDW )=21.081 E(CDIH)=74.059 E(NOE )=160.536 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1787.194 E(kin)=819.278 temperature=1021.758 | | Etotal =967.916 grad(E)=57.166 E(BOND)=202.910 E(ANGL)=412.367 | | E(IMPR)=112.383 E(VDW )=25.402 E(CDIH)=75.440 E(NOE )=139.414 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1725.384 E(kin)=814.624 temperature=1015.955 | | Etotal =910.759 grad(E)=56.643 E(BOND)=196.873 E(ANGL)=394.623 | | E(IMPR)=84.829 E(VDW )=23.744 E(CDIH)=79.999 E(NOE )=130.691 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1685.919 E(kin)=807.791 temperature=1007.432 | | Etotal =878.128 grad(E)=56.543 E(BOND)=203.923 E(ANGL)=387.027 | | E(IMPR)=86.046 E(VDW )=18.098 E(CDIH)=76.130 E(NOE )=106.904 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1590.266 E(kin)=829.647 temperature=1034.689 | | Etotal =760.619 grad(E)=53.944 E(BOND)=199.360 E(ANGL)=322.426 | | E(IMPR)=114.996 E(VDW )=15.611 E(CDIH)=83.639 E(NOE )=24.588 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1566.627 E(kin)=823.715 temperature=1027.292 | | Etotal =742.912 grad(E)=54.746 E(BOND)=182.643 E(ANGL)=322.794 | | E(IMPR)=89.323 E(VDW )=15.383 E(CDIH)=100.629 E(NOE )=32.139 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1593.862 E(kin)=814.532 temperature=1015.839 | | Etotal =779.330 grad(E)=53.869 E(BOND)=182.458 E(ANGL)=360.802 | | E(IMPR)=68.700 E(VDW )=17.031 E(CDIH)=96.917 E(NOE )=53.422 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1574.429 E(kin)=830.163 temperature=1035.333 | | Etotal =744.266 grad(E)=54.500 E(BOND)=207.631 E(ANGL)=326.013 | | E(IMPR)=74.700 E(VDW )=16.821 E(CDIH)=80.782 E(NOE )=38.319 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1552.072 E(kin)=790.236 temperature=985.539 | | Etotal =761.836 grad(E)=55.917 E(BOND)=205.462 E(ANGL)=327.472 | | E(IMPR)=91.856 E(VDW )=16.832 E(CDIH)=66.736 E(NOE )=53.477 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1530.367 E(kin)=807.643 temperature=1007.248 | | Etotal =722.724 grad(E)=54.794 E(BOND)=176.558 E(ANGL)=318.683 | | E(IMPR)=81.841 E(VDW )=19.830 E(CDIH)=60.736 E(NOE )=65.075 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1525.689 E(kin)=792.098 temperature=987.861 | | Etotal =733.591 grad(E)=54.635 E(BOND)=184.663 E(ANGL)=340.796 | | E(IMPR)=83.006 E(VDW )=19.656 E(CDIH)=55.096 E(NOE )=50.373 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1549.343 E(kin)=806.692 temperature=1006.061 | | Etotal =742.651 grad(E)=54.297 E(BOND)=185.764 E(ANGL)=322.578 | | E(IMPR)=90.776 E(VDW )=20.180 E(CDIH)=58.600 E(NOE )=64.753 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1611.418 E(kin)=763.716 temperature=952.465 | | Etotal =847.702 grad(E)=56.971 E(BOND)=190.913 E(ANGL)=348.267 | | E(IMPR)=101.697 E(VDW )=23.164 E(CDIH)=67.505 E(NOE )=116.154 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1604.726 E(kin)=812.071 temperature=1012.771 | | Etotal =792.654 grad(E)=55.272 E(BOND)=194.487 E(ANGL)=365.581 | | E(IMPR)=89.143 E(VDW )=22.981 E(CDIH)=70.629 E(NOE )=49.833 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1554.535 E(kin)=814.884 temperature=1016.278 | | Etotal =739.652 grad(E)=54.908 E(BOND)=203.293 E(ANGL)=328.266 | | E(IMPR)=80.690 E(VDW )=21.538 E(CDIH)=65.004 E(NOE )=40.860 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1556.156 E(kin)=796.615 temperature=993.494 | | Etotal =759.542 grad(E)=54.744 E(BOND)=186.046 E(ANGL)=328.100 | | E(IMPR)=106.544 E(VDW )=18.583 E(CDIH)=91.519 E(NOE )=28.749 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1577.349 E(kin)=823.874 temperature=1027.490 | | Etotal =753.476 grad(E)=55.430 E(BOND)=189.045 E(ANGL)=355.667 | | E(IMPR)=81.391 E(VDW )=19.098 E(CDIH)=75.785 E(NOE )=32.490 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1564.149 E(kin)=774.935 temperature=966.457 | | Etotal =789.214 grad(E)=56.398 E(BOND)=215.498 E(ANGL)=381.761 | | E(IMPR)=93.679 E(VDW )=19.616 E(CDIH)=66.308 E(NOE )=12.352 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1546.963 E(kin)=790.329 temperature=985.654 | | Etotal =756.635 grad(E)=55.552 E(BOND)=213.766 E(ANGL)=368.342 | | E(IMPR)=69.928 E(VDW )=18.319 E(CDIH)=66.699 E(NOE )=19.580 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1567.233 E(kin)=812.970 temperature=1013.891 | | Etotal =754.263 grad(E)=54.952 E(BOND)=195.781 E(ANGL)=379.123 | | E(IMPR)=58.413 E(VDW )=19.900 E(CDIH)=78.219 E(NOE )=22.827 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1574.839 E(kin)=819.100 temperature=1021.536 | | Etotal =755.739 grad(E)=56.517 E(BOND)=205.876 E(ANGL)=312.346 | | E(IMPR)=83.725 E(VDW )=17.384 E(CDIH)=87.476 E(NOE )=48.932 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1608.609 E(kin)=828.753 temperature=1033.575 | | Etotal =779.856 grad(E)=55.331 E(BOND)=198.951 E(ANGL)=353.441 | | E(IMPR)=79.907 E(VDW )=18.564 E(CDIH)=101.545 E(NOE )=27.449 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1571.642 E(kin)=778.071 temperature=970.367 | | Etotal =793.571 grad(E)=58.044 E(BOND)=222.614 E(ANGL)=349.967 | | E(IMPR)=95.702 E(VDW )=17.996 E(CDIH)=86.015 E(NOE )=21.277 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1589.128 E(kin)=814.915 temperature=1016.317 | | Etotal =774.213 grad(E)=55.767 E(BOND)=204.096 E(ANGL)=348.126 | | E(IMPR)=87.874 E(VDW )=21.887 E(CDIH)=91.188 E(NOE )=21.042 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1619.820 E(kin)=801.828 temperature=999.996 | | Etotal =817.992 grad(E)=60.723 E(BOND)=248.965 E(ANGL)=321.656 | | E(IMPR)=72.688 E(VDW )=26.977 E(CDIH)=123.608 E(NOE )=24.099 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1636.175 E(kin)=819.830 temperature=1022.446 | | Etotal =816.346 grad(E)=58.786 E(BOND)=233.320 E(ANGL)=322.784 | | E(IMPR)=77.893 E(VDW )=31.514 E(CDIH)=108.936 E(NOE )=41.898 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1646.753 E(kin)=789.717 temperature=984.891 | | Etotal =857.036 grad(E)=58.991 E(BOND)=225.069 E(ANGL)=385.986 | | E(IMPR)=76.035 E(VDW )=35.748 E(CDIH)=98.175 E(NOE )=36.023 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1645.347 E(kin)=826.380 temperature=1030.616 | | Etotal =818.967 grad(E)=58.591 E(BOND)=224.169 E(ANGL)=345.177 | | E(IMPR)=75.874 E(VDW )=40.184 E(CDIH)=97.222 E(NOE )=36.340 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1616.839 E(kin)=815.368 temperature=1016.882 | | Etotal =801.471 grad(E)=56.263 E(BOND)=184.579 E(ANGL)=386.168 | | E(IMPR)=75.921 E(VDW )=41.481 E(CDIH)=88.264 E(NOE )=25.059 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1609.201 E(kin)=817.300 temperature=1019.292 | | Etotal =791.901 grad(E)=59.026 E(BOND)=221.072 E(ANGL)=357.871 | | E(IMPR)=89.758 E(VDW )=40.552 E(CDIH)=68.110 E(NOE )=14.538 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1591.007 E(kin)=812.755 temperature=1013.623 | | Etotal =778.252 grad(E)=57.078 E(BOND)=212.334 E(ANGL)=343.992 | | E(IMPR)=81.784 E(VDW )=38.023 E(CDIH)=77.683 E(NOE )=24.437 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1615.543 E(kin)=786.689 temperature=981.115 | | Etotal =828.854 grad(E)=59.192 E(BOND)=257.795 E(ANGL)=347.016 | | E(IMPR)=83.867 E(VDW )=37.825 E(CDIH)=68.223 E(NOE )=34.128 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1633.923 E(kin)=809.209 temperature=1009.200 | | Etotal =824.715 grad(E)=56.062 E(BOND)=209.159 E(ANGL)=370.244 | | E(IMPR)=115.778 E(VDW )=38.504 E(CDIH)=55.253 E(NOE )=35.776 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1618.249 E(kin)=822.030 temperature=1025.191 | | Etotal =796.219 grad(E)=61.139 E(BOND)=223.727 E(ANGL)=346.709 | | E(IMPR)=87.409 E(VDW )=37.158 E(CDIH)=66.137 E(NOE )=35.078 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1587.778 E(kin)=808.872 temperature=1008.781 | | Etotal =778.906 grad(E)=55.402 E(BOND)=184.746 E(ANGL)=396.657 | | E(IMPR)=76.594 E(VDW )=36.226 E(CDIH)=51.661 E(NOE )=33.022 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1554.841 E(kin)=814.537 temperature=1015.846 | | Etotal =740.304 grad(E)=60.056 E(BOND)=218.522 E(ANGL)=324.909 | | E(IMPR)=91.332 E(VDW )=35.295 E(CDIH)=39.721 E(NOE )=30.525 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1561.359 E(kin)=817.958 temperature=1020.112 | | Etotal =743.401 grad(E)=58.593 E(BOND)=226.845 E(ANGL)=317.284 | | E(IMPR)=87.326 E(VDW )=34.318 E(CDIH)=54.667 E(NOE )=22.960 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1557.186 E(kin)=799.636 temperature=997.262 | | Etotal =757.550 grad(E)=60.158 E(BOND)=216.090 E(ANGL)=323.882 | | E(IMPR)=83.013 E(VDW )=31.820 E(CDIH)=64.904 E(NOE )=37.840 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1554.099 E(kin)=814.553 temperature=1015.866 | | Etotal =739.546 grad(E)=58.444 E(BOND)=188.299 E(ANGL)=357.512 | | E(IMPR)=75.069 E(VDW )=31.064 E(CDIH)=67.800 E(NOE )=19.801 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1541.224 E(kin)=785.876 temperature=980.101 | | Etotal =755.348 grad(E)=61.484 E(BOND)=223.464 E(ANGL)=347.656 | | E(IMPR)=81.032 E(VDW )=33.555 E(CDIH)=46.514 E(NOE )=23.127 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1584.614 E(kin)=803.523 temperature=1002.109 | | Etotal =781.091 grad(E)=58.645 E(BOND)=200.063 E(ANGL)=351.673 | | E(IMPR)=100.632 E(VDW )=38.974 E(CDIH)=49.140 E(NOE )=40.608 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1651.335 E(kin)=806.444 temperature=1005.752 | | Etotal =844.891 grad(E)=60.854 E(BOND)=204.394 E(ANGL)=406.199 | | E(IMPR)=95.195 E(VDW )=42.944 E(CDIH)=65.720 E(NOE )=30.438 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1652.477 E(kin)=805.385 temperature=1004.431 | | Etotal =847.092 grad(E)=62.440 E(BOND)=250.263 E(ANGL)=366.936 | | E(IMPR)=83.809 E(VDW )=48.402 E(CDIH)=68.152 E(NOE )=29.530 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1631.462 E(kin)=808.703 temperature=1008.570 | | Etotal =822.759 grad(E)=61.687 E(BOND)=216.951 E(ANGL)=389.174 | | E(IMPR)=78.546 E(VDW )=48.772 E(CDIH)=66.441 E(NOE )=22.874 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1663.734 E(kin)=768.584 temperature=958.536 | | Etotal =895.150 grad(E)=65.137 E(BOND)=253.770 E(ANGL)=401.129 | | E(IMPR)=90.167 E(VDW )=49.302 E(CDIH)=75.152 E(NOE )=25.629 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1640.809 E(kin)=793.210 temperature=989.248 | | Etotal =847.598 grad(E)=61.248 E(BOND)=264.604 E(ANGL)=360.396 | | E(IMPR)=79.629 E(VDW )=46.310 E(CDIH)=58.175 E(NOE )=38.485 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1648.677 E(kin)=777.224 temperature=969.311 | | Etotal =871.454 grad(E)=63.600 E(BOND)=235.800 E(ANGL)=407.274 | | E(IMPR)=94.554 E(VDW )=42.992 E(CDIH)=62.776 E(NOE )=28.057 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1665.500 E(kin)=795.348 temperature=991.914 | | Etotal =870.151 grad(E)=62.201 E(BOND)=239.614 E(ANGL)=368.559 | | E(IMPR)=107.643 E(VDW )=45.319 E(CDIH)=76.549 E(NOE )=32.468 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1672.620 E(kin)=812.680 temperature=1013.529 | | Etotal =859.940 grad(E)=63.937 E(BOND)=258.071 E(ANGL)=375.961 | | E(IMPR)=96.456 E(VDW )=41.684 E(CDIH)=65.143 E(NOE )=22.624 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1643.927 E(kin)=771.188 temperature=961.784 | | Etotal =872.738 grad(E)=62.360 E(BOND)=269.986 E(ANGL)=380.000 | | E(IMPR)=93.334 E(VDW )=36.421 E(CDIH)=62.560 E(NOE )=30.436 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1611.685 E(kin)=837.836 temperature=1044.903 | | Etotal =773.849 grad(E)=60.522 E(BOND)=239.225 E(ANGL)=346.685 | | E(IMPR)=71.089 E(VDW )=35.493 E(CDIH)=49.864 E(NOE )=31.492 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1633.824 E(kin)=777.189 temperature=969.268 | | Etotal =856.635 grad(E)=62.328 E(BOND)=230.748 E(ANGL)=403.430 | | E(IMPR)=83.673 E(VDW )=33.233 E(CDIH)=55.127 E(NOE )=50.423 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1634.062 E(kin)=824.815 temperature=1028.663 | | Etotal =809.247 grad(E)=58.650 E(BOND)=218.989 E(ANGL)=371.425 | | E(IMPR)=91.961 E(VDW )=29.849 E(CDIH)=54.534 E(NOE )=42.489 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1640.022 E(kin)=795.815 temperature=992.496 | | Etotal =844.208 grad(E)=63.924 E(BOND)=267.932 E(ANGL)=370.531 | | E(IMPR)=81.839 E(VDW )=27.577 E(CDIH)=56.061 E(NOE )=40.269 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1696.663 E(kin)=808.153 temperature=1007.884 | | Etotal =888.510 grad(E)=62.554 E(BOND)=261.766 E(ANGL)=395.884 | | E(IMPR)=97.295 E(VDW )=23.680 E(CDIH)=60.616 E(NOE )=49.269 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1658.527 E(kin)=811.339 temperature=1011.858 | | Etotal =847.188 grad(E)=62.466 E(BOND)=228.454 E(ANGL)=403.366 | | E(IMPR)=99.895 E(VDW )=22.952 E(CDIH)=60.359 E(NOE )=32.162 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1632.045 E(kin)=789.414 temperature=984.513 | | Etotal =842.631 grad(E)=63.072 E(BOND)=239.161 E(ANGL)=393.999 | | E(IMPR)=86.678 E(VDW )=22.908 E(CDIH)=61.080 E(NOE )=38.805 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1587.496 E(kin)=818.079 temperature=1020.263 | | Etotal =769.418 grad(E)=64.964 E(BOND)=242.970 E(ANGL)=342.553 | | E(IMPR)=62.026 E(VDW )=22.190 E(CDIH)=74.254 E(NOE )=25.423 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1573.170 E(kin)=766.103 temperature=955.441 | | Etotal =807.067 grad(E)=61.796 E(BOND)=249.491 E(ANGL)=348.937 | | E(IMPR)=87.271 E(VDW )=24.104 E(CDIH)=78.146 E(NOE )=19.118 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1576.596 E(kin)=808.731 temperature=1008.604 | | Etotal =767.865 grad(E)=61.904 E(BOND)=258.439 E(ANGL)=297.293 | | E(IMPR)=104.800 E(VDW )=23.408 E(CDIH)=70.682 E(NOE )=13.243 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1581.454 E(kin)=790.973 temperature=986.458 | | Etotal =790.481 grad(E)=60.911 E(BOND)=217.729 E(ANGL)=384.694 | | E(IMPR)=89.198 E(VDW )=21.764 E(CDIH)=55.764 E(NOE )=21.332 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1581.967 E(kin)=794.280 temperature=990.583 | | Etotal =787.687 grad(E)=62.039 E(BOND)=224.077 E(ANGL)=356.741 | | E(IMPR)=93.164 E(VDW )=22.342 E(CDIH)=56.239 E(NOE )=35.124 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1587.231 E(kin)=777.022 temperature=969.058 | | Etotal =810.210 grad(E)=64.243 E(BOND)=261.710 E(ANGL)=320.205 | | E(IMPR)=112.871 E(VDW )=24.355 E(CDIH)=55.558 E(NOE )=35.510 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1607.008 E(kin)=793.014 temperature=989.003 | | Etotal =813.994 grad(E)=60.141 E(BOND)=235.645 E(ANGL)=391.754 | | E(IMPR)=83.844 E(VDW )=25.447 E(CDIH)=52.891 E(NOE )=24.414 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1600.799 E(kin)=766.307 temperature=955.696 | | Etotal =834.492 grad(E)=60.124 E(BOND)=250.264 E(ANGL)=392.575 | | E(IMPR)=89.171 E(VDW )=25.002 E(CDIH)=49.601 E(NOE )=27.878 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1563.933 E(kin)=775.835 temperature=967.579 | | Etotal =788.098 grad(E)=63.582 E(BOND)=262.814 E(ANGL)=343.680 | | E(IMPR)=94.400 E(VDW )=24.736 E(CDIH)=39.345 E(NOE )=23.123 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1590.015 E(kin)=838.993 temperature=1046.346 | | Etotal =751.021 grad(E)=63.253 E(BOND)=249.720 E(ANGL)=336.078 | | E(IMPR)=77.315 E(VDW )=22.665 E(CDIH)=36.293 E(NOE )=28.952 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1583.900 E(kin)=782.682 temperature=976.118 | | Etotal =801.217 grad(E)=61.686 E(BOND)=226.445 E(ANGL)=373.752 | | E(IMPR)=112.485 E(VDW )=20.994 E(CDIH)=38.882 E(NOE )=28.659 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1603.933 E(kin)=818.196 temperature=1020.409 | | Etotal =785.737 grad(E)=62.728 E(BOND)=258.162 E(ANGL)=329.098 | | E(IMPR)=100.715 E(VDW )=18.529 E(CDIH)=49.930 E(NOE )=29.303 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1600.231 E(kin)=790.920 temperature=986.392 | | Etotal =809.311 grad(E)=63.745 E(BOND)=236.928 E(ANGL)=408.920 | | E(IMPR)=73.535 E(VDW )=17.048 E(CDIH)=55.432 E(NOE )=17.448 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1594.615 E(kin)=822.477 temperature=1025.748 | | Etotal =772.137 grad(E)=61.796 E(BOND)=253.286 E(ANGL)=357.100 | | E(IMPR)=94.049 E(VDW )=17.165 E(CDIH)=36.411 E(NOE )=14.127 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1563.553 E(kin)=801.147 temperature=999.146 | | Etotal =762.406 grad(E)=63.266 E(BOND)=258.968 E(ANGL)=352.883 | | E(IMPR)=70.569 E(VDW )=16.573 E(CDIH)=35.626 E(NOE )=27.787 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1543.974 E(kin)=779.920 temperature=972.673 | | Etotal =764.054 grad(E)=63.862 E(BOND)=271.244 E(ANGL)=341.377 | | E(IMPR)=66.858 E(VDW )=19.269 E(CDIH)=34.482 E(NOE )=30.824 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1569.540 E(kin)=829.883 temperature=1034.984 | | Etotal =739.657 grad(E)=61.580 E(BOND)=223.796 E(ANGL)=346.064 | | E(IMPR)=78.444 E(VDW )=21.418 E(CDIH)=40.000 E(NOE )=29.933 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1597.793 E(kin)=801.226 temperature=999.245 | | Etotal =796.567 grad(E)=64.350 E(BOND)=269.321 E(ANGL)=376.718 | | E(IMPR)=71.571 E(VDW )=21.842 E(CDIH)=35.427 E(NOE )=21.689 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1628.628 E(kin)=780.583 temperature=973.500 | | Etotal =848.044 grad(E)=66.889 E(BOND)=286.464 E(ANGL)=353.811 | | E(IMPR)=99.623 E(VDW )=23.703 E(CDIH)=42.200 E(NOE )=42.243 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1664.923 E(kin)=849.725 temperature=1059.730 | | Etotal =815.198 grad(E)=62.202 E(BOND)=227.897 E(ANGL)=395.403 | | E(IMPR)=79.092 E(VDW )=22.756 E(CDIH)=44.235 E(NOE )=45.815 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1632.912 E(kin)=770.638 temperature=961.097 | | Etotal =862.274 grad(E)=64.511 E(BOND)=270.368 E(ANGL)=400.153 | | E(IMPR)=87.740 E(VDW )=20.306 E(CDIH)=45.785 E(NOE )=37.922 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1590.514 E(kin)=834.734 temperature=1041.035 | | Etotal =755.780 grad(E)=63.625 E(BOND)=250.465 E(ANGL)=331.680 | | E(IMPR)=81.505 E(VDW )=19.749 E(CDIH)=55.235 E(NOE )=17.145 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1566.658 E(kin)=804.787 temperature=1003.686 | | Etotal =761.871 grad(E)=60.250 E(BOND)=225.388 E(ANGL)=358.608 | | E(IMPR)=93.803 E(VDW )=18.917 E(CDIH)=47.944 E(NOE )=17.212 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1568.879 E(kin)=820.393 temperature=1023.148 | | Etotal =748.486 grad(E)=64.244 E(BOND)=275.097 E(ANGL)=335.337 | | E(IMPR)=77.722 E(VDW )=17.664 E(CDIH)=32.705 E(NOE )=9.961 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1562.104 E(kin)=779.608 temperature=972.284 | | Etotal =782.496 grad(E)=61.399 E(BOND)=262.942 E(ANGL)=366.380 | | E(IMPR)=72.431 E(VDW )=17.461 E(CDIH)=40.262 E(NOE )=23.020 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1595.938 E(kin)=797.085 temperature=994.080 | | Etotal =798.853 grad(E)=63.615 E(BOND)=265.572 E(ANGL)=365.603 | | E(IMPR)=78.334 E(VDW )=20.069 E(CDIH)=45.409 E(NOE )=23.867 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1610.663 E(kin)=803.407 temperature=1001.965 | | Etotal =807.256 grad(E)=63.256 E(BOND)=254.591 E(ANGL)=367.734 | | E(IMPR)=93.600 E(VDW )=23.959 E(CDIH)=48.226 E(NOE )=19.146 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1596.116 E(kin)=774.710 temperature=966.175 | | Etotal =821.406 grad(E)=64.950 E(BOND)=276.608 E(ANGL)=346.117 | | E(IMPR)=97.551 E(VDW )=26.408 E(CDIH)=40.321 E(NOE )=34.402 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1608.564 E(kin)=804.919 temperature=1003.851 | | Etotal =803.645 grad(E)=62.758 E(BOND)=273.933 E(ANGL)=373.691 | | E(IMPR)=63.376 E(VDW )=27.344 E(CDIH)=44.648 E(NOE )=20.654 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1599.212 E(kin)=784.463 temperature=978.339 | | Etotal =814.749 grad(E)=63.373 E(BOND)=246.512 E(ANGL)=391.199 | | E(IMPR)=81.670 E(VDW )=26.402 E(CDIH)=33.220 E(NOE )=35.745 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1600.779 E(kin)=791.750 temperature=987.426 | | Etotal =809.029 grad(E)=60.612 E(BOND)=244.398 E(ANGL)=392.253 | | E(IMPR)=98.733 E(VDW )=26.533 E(CDIH)=26.451 E(NOE )=20.661 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1603.136 E(kin)=808.634 temperature=1008.484 | | Etotal =794.501 grad(E)=61.526 E(BOND)=230.536 E(ANGL)=415.594 | | E(IMPR)=76.242 E(VDW )=24.606 E(CDIH)=30.266 E(NOE )=17.257 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1565.413 E(kin)=814.237 temperature=1015.472 | | Etotal =751.176 grad(E)=59.489 E(BOND)=247.290 E(ANGL)=354.072 | | E(IMPR)=76.151 E(VDW )=22.565 E(CDIH)=29.749 E(NOE )=21.349 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1556.283 E(kin)=801.511 temperature=999.601 | | Etotal =754.772 grad(E)=61.729 E(BOND)=264.164 E(ANGL)=332.317 | | E(IMPR)=64.522 E(VDW )=21.164 E(CDIH)=44.997 E(NOE )=27.608 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1579.958 E(kin)=789.436 temperature=984.540 | | Etotal =790.523 grad(E)=60.842 E(BOND)=267.640 E(ANGL)=358.756 | | E(IMPR)=69.139 E(VDW )=17.587 E(CDIH)=58.468 E(NOE )=18.932 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1577.429 E(kin)=778.113 temperature=970.419 | | Etotal =799.316 grad(E)=63.141 E(BOND)=228.345 E(ANGL)=397.365 | | E(IMPR)=69.691 E(VDW )=16.035 E(CDIH)=64.089 E(NOE )=23.791 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1585.482 E(kin)=770.352 temperature=960.740 | | Etotal =815.130 grad(E)=64.044 E(BOND)=236.695 E(ANGL)=412.019 | | E(IMPR)=91.044 E(VDW )=15.811 E(CDIH)=37.642 E(NOE )=21.919 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1568.147 E(kin)=785.244 temperature=979.312 | | Etotal =782.903 grad(E)=60.357 E(BOND)=233.982 E(ANGL)=390.442 | | E(IMPR)=74.374 E(VDW )=17.116 E(CDIH)=32.093 E(NOE )=34.896 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1589.452 E(kin)=768.798 temperature=958.802 | | Etotal =820.654 grad(E)=61.432 E(BOND)=253.497 E(ANGL)=396.757 | | E(IMPR)=83.461 E(VDW )=17.415 E(CDIH)=42.484 E(NOE )=27.040 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1636.581 E(kin)=831.778 temperature=1037.348 | | Etotal =804.803 grad(E)=63.505 E(BOND)=246.234 E(ANGL)=368.470 | | E(IMPR)=82.524 E(VDW )=17.015 E(CDIH)=66.258 E(NOE )=24.301 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1602.160 E(kin)=806.982 temperature=1006.424 | | Etotal =795.178 grad(E)=60.842 E(BOND)=200.186 E(ANGL)=404.262 | | E(IMPR)=104.118 E(VDW )=14.262 E(CDIH)=48.847 E(NOE )=23.504 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1602.318 E(kin)=763.355 temperature=952.014 | | Etotal =838.963 grad(E)=64.293 E(BOND)=254.496 E(ANGL)=412.739 | | E(IMPR)=85.013 E(VDW )=14.139 E(CDIH)=50.269 E(NOE )=22.307 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1577.211 E(kin)=820.015 temperature=1022.677 | | Etotal =757.196 grad(E)=60.916 E(BOND)=242.856 E(ANGL)=342.219 | | E(IMPR)=87.568 E(VDW )=14.445 E(CDIH)=48.986 E(NOE )=21.122 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1608.078 E(kin)=783.122 temperature=976.666 | | Etotal =824.957 grad(E)=66.427 E(BOND)=253.639 E(ANGL)=393.899 | | E(IMPR)=88.790 E(VDW )=14.442 E(CDIH)=53.291 E(NOE )=20.895 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1604.417 E(kin)=804.050 temperature=1002.766 | | Etotal =800.367 grad(E)=62.391 E(BOND)=251.324 E(ANGL)=381.958 | | E(IMPR)=72.478 E(VDW )=17.138 E(CDIH)=56.272 E(NOE )=21.197 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1612.147 E(kin)=817.655 temperature=1019.734 | | Etotal =794.492 grad(E)=61.147 E(BOND)=236.719 E(ANGL)=386.456 | | E(IMPR)=75.837 E(VDW )=17.054 E(CDIH)=58.082 E(NOE )=20.343 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1608.978 E(kin)=821.978 temperature=1025.126 | | Etotal =787.000 grad(E)=61.568 E(BOND)=238.515 E(ANGL)=385.133 | | E(IMPR)=78.009 E(VDW )=17.477 E(CDIH)=52.062 E(NOE )=15.804 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1604.063 E(kin)=811.271 temperature=1011.773 | | Etotal =792.792 grad(E)=64.399 E(BOND)=283.032 E(ANGL)=349.394 | | E(IMPR)=80.036 E(VDW )=18.272 E(CDIH)=48.329 E(NOE )=13.730 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1581.565 E(kin)=811.003 temperature=1011.438 | | Etotal =770.562 grad(E)=63.035 E(BOND)=277.227 E(ANGL)=333.665 | | E(IMPR)=73.700 E(VDW )=19.108 E(CDIH)=49.865 E(NOE )=16.998 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1572.735 E(kin)=787.967 temperature=982.709 | | Etotal =784.768 grad(E)=63.162 E(BOND)=254.340 E(ANGL)=358.817 | | E(IMPR)=89.767 E(VDW )=19.192 E(CDIH)=46.951 E(NOE )=15.702 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1576.523 E(kin)=817.646 temperature=1019.723 | | Etotal =758.877 grad(E)=62.096 E(BOND)=247.481 E(ANGL)=353.267 | | E(IMPR)=85.447 E(VDW )=18.930 E(CDIH)=43.742 E(NOE )=10.009 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1581.639 E(kin)=806.518 temperature=1005.845 | | Etotal =775.121 grad(E)=60.839 E(BOND)=256.958 E(ANGL)=364.664 | | E(IMPR)=78.194 E(VDW )=19.672 E(CDIH)=43.824 E(NOE )=11.808 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1584.135 E(kin)=795.755 temperature=992.421 | | Etotal =788.380 grad(E)=63.824 E(BOND)=268.466 E(ANGL)=368.834 | | E(IMPR)=79.670 E(VDW )=18.132 E(CDIH)=37.997 E(NOE )=15.281 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1576.622 E(kin)=847.071 temperature=1056.420 | | Etotal =729.551 grad(E)=59.469 E(BOND)=253.891 E(ANGL)=322.049 | | E(IMPR)=83.902 E(VDW )=17.957 E(CDIH)=35.348 E(NOE )=16.405 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1585.413 E(kin)=789.735 temperature=984.913 | | Etotal =795.678 grad(E)=62.068 E(BOND)=270.966 E(ANGL)=366.179 | | E(IMPR)=87.093 E(VDW )=17.944 E(CDIH)=35.907 E(NOE )=17.589 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1564.990 E(kin)=829.578 temperature=1034.604 | | Etotal =735.412 grad(E)=62.690 E(BOND)=248.981 E(ANGL)=327.025 | | E(IMPR)=86.063 E(VDW )=16.766 E(CDIH)=27.712 E(NOE )=28.865 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1584.484 E(kin)=732.912 temperature=914.047 | | Etotal =851.573 grad(E)=65.041 E(BOND)=282.652 E(ANGL)=400.993 | | E(IMPR)=91.190 E(VDW )=16.319 E(CDIH)=34.392 E(NOE )=26.027 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1604.927 E(kin)=805.814 temperature=1004.967 | | Etotal =799.112 grad(E)=64.226 E(BOND)=244.906 E(ANGL)=430.097 | | E(IMPR)=61.754 E(VDW )=15.982 E(CDIH)=31.637 E(NOE )=14.736 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1601.982 E(kin)=807.699 temperature=1007.318 | | Etotal =794.282 grad(E)=63.502 E(BOND)=263.201 E(ANGL)=365.353 | | E(IMPR)=95.487 E(VDW )=17.728 E(CDIH)=25.127 E(NOE )=27.386 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1609.429 E(kin)=823.866 temperature=1027.480 | | Etotal =785.563 grad(E)=59.683 E(BOND)=234.495 E(ANGL)=371.562 | | E(IMPR)=113.351 E(VDW )=17.654 E(CDIH)=27.745 E(NOE )=20.757 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1608.239 E(kin)=841.031 temperature=1048.888 | | Etotal =767.208 grad(E)=61.939 E(BOND)=245.412 E(ANGL)=364.776 | | E(IMPR)=78.766 E(VDW )=18.044 E(CDIH)=34.691 E(NOE )=25.520 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1608.781 E(kin)=809.130 temperature=1009.103 | | Etotal =799.651 grad(E)=62.860 E(BOND)=256.550 E(ANGL)=389.647 | | E(IMPR)=70.738 E(VDW )=18.239 E(CDIH)=50.527 E(NOE )=13.950 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1616.949 E(kin)=776.319 temperature=968.182 | | Etotal =840.630 grad(E)=65.116 E(BOND)=290.859 E(ANGL)=394.253 | | E(IMPR)=77.909 E(VDW )=19.923 E(CDIH)=43.247 E(NOE )=14.439 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1613.939 E(kin)=782.696 temperature=976.135 | | Etotal =831.243 grad(E)=62.995 E(BOND)=231.990 E(ANGL)=423.621 | | E(IMPR)=91.401 E(VDW )=21.776 E(CDIH)=43.196 E(NOE )=19.259 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1612.490 E(kin)=815.707 temperature=1017.304 | | Etotal =796.784 grad(E)=64.465 E(BOND)=248.414 E(ANGL)=385.779 | | E(IMPR)=86.979 E(VDW )=22.994 E(CDIH)=37.189 E(NOE )=15.429 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1567.127 E(kin)=797.278 temperature=994.321 | | Etotal =769.849 grad(E)=65.336 E(BOND)=265.308 E(ANGL)=353.953 | | E(IMPR)=72.673 E(VDW )=25.803 E(CDIH)=26.778 E(NOE )=25.333 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1574.752 E(kin)=807.034 temperature=1006.488 | | Etotal =767.718 grad(E)=64.727 E(BOND)=253.648 E(ANGL)=374.539 | | E(IMPR)=65.868 E(VDW )=25.825 E(CDIH)=30.914 E(NOE )=16.923 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1588.134 E(kin)=805.183 temperature=1004.180 | | Etotal =782.951 grad(E)=63.810 E(BOND)=270.507 E(ANGL)=361.859 | | E(IMPR)=70.892 E(VDW )=26.552 E(CDIH)=37.802 E(NOE )=15.340 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1605.995 E(kin)=803.310 temperature=1001.844 | | Etotal =802.685 grad(E)=64.667 E(BOND)=263.759 E(ANGL)=373.197 | | E(IMPR)=83.619 E(VDW )=25.215 E(CDIH)=38.996 E(NOE )=17.900 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1578.476 E(kin)=807.395 temperature=1006.938 | | Etotal =771.081 grad(E)=63.471 E(BOND)=245.285 E(ANGL)=372.651 | | E(IMPR)=64.238 E(VDW )=24.632 E(CDIH)=46.343 E(NOE )=17.932 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1585.042 E(kin)=752.328 temperature=938.262 | | Etotal =832.714 grad(E)=65.088 E(BOND)=247.218 E(ANGL)=411.525 | | E(IMPR)=85.388 E(VDW )=23.446 E(CDIH)=43.574 E(NOE )=21.564 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1584.702 E(kin)=762.128 temperature=950.484 | | Etotal =822.574 grad(E)=66.250 E(BOND)=268.647 E(ANGL)=375.497 | | E(IMPR)=89.242 E(VDW )=25.044 E(CDIH)=42.138 E(NOE )=22.005 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1623.302 E(kin)=832.530 temperature=1038.285 | | Etotal =790.772 grad(E)=63.002 E(BOND)=242.499 E(ANGL)=354.744 | | E(IMPR)=99.536 E(VDW )=24.023 E(CDIH)=47.345 E(NOE )=22.626 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1614.546 E(kin)=811.651 temperature=1012.246 | | Etotal =802.895 grad(E)=65.876 E(BOND)=262.742 E(ANGL)=366.385 | | E(IMPR)=86.098 E(VDW )=22.683 E(CDIH)=37.745 E(NOE )=27.242 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1618.830 E(kin)=806.387 temperature=1005.681 | | Etotal =812.443 grad(E)=65.366 E(BOND)=271.772 E(ANGL)=391.616 | | E(IMPR)=66.082 E(VDW )=20.695 E(CDIH)=36.943 E(NOE )=25.335 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1581.967 E(kin)=815.507 temperature=1017.055 | | Etotal =766.460 grad(E)=62.761 E(BOND)=254.256 E(ANGL)=351.445 | | E(IMPR)=84.531 E(VDW )=18.313 E(CDIH)=33.888 E(NOE )=24.026 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1606.660 E(kin)=842.847 temperature=1051.152 | | Etotal =763.814 grad(E)=62.393 E(BOND)=240.887 E(ANGL)=339.227 | | E(IMPR)=91.080 E(VDW )=17.729 E(CDIH)=42.091 E(NOE )=32.799 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1628.778 E(kin)=832.946 temperature=1038.804 | | Etotal =795.832 grad(E)=62.747 E(BOND)=263.138 E(ANGL)=349.527 | | E(IMPR)=91.992 E(VDW )=16.635 E(CDIH)=50.185 E(NOE )=24.355 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1604.575 E(kin)=835.790 temperature=1042.352 | | Etotal =768.784 grad(E)=63.692 E(BOND)=245.363 E(ANGL)=358.596 | | E(IMPR)=90.562 E(VDW )=17.626 E(CDIH)=40.094 E(NOE )=16.544 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1594.411 E(kin)=805.437 temperature=1004.496 | | Etotal =788.975 grad(E)=65.108 E(BOND)=248.261 E(ANGL)=375.176 | | E(IMPR)=96.172 E(VDW )=17.927 E(CDIH)=27.273 E(NOE )=24.166 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1600.785 E(kin)=781.375 temperature=974.488 | | Etotal =819.409 grad(E)=66.014 E(BOND)=284.792 E(ANGL)=370.561 | | E(IMPR)=90.506 E(VDW )=16.266 E(CDIH)=35.576 E(NOE )=21.708 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1605.154 E(kin)=801.839 temperature=1000.009 | | Etotal =803.314 grad(E)=65.973 E(BOND)=270.284 E(ANGL)=390.914 | | E(IMPR)=57.717 E(VDW )=17.029 E(CDIH)=51.341 E(NOE )=16.029 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1596.067 E(kin)=825.975 temperature=1030.110 | | Etotal =770.092 grad(E)=64.437 E(BOND)=251.054 E(ANGL)=372.644 | | E(IMPR)=57.073 E(VDW )=20.116 E(CDIH)=47.378 E(NOE )=21.827 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1624.992 E(kin)=815.407 temperature=1016.930 | | Etotal =809.585 grad(E)=70.487 E(BOND)=299.012 E(ANGL)=361.783 | | E(IMPR)=67.470 E(VDW )=18.355 E(CDIH)=39.258 E(NOE )=23.709 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1574.799 E(kin)=828.833 temperature=1033.675 | | Etotal =745.966 grad(E)=64.915 E(BOND)=238.882 E(ANGL)=352.003 | | E(IMPR)=87.717 E(VDW )=16.461 E(CDIH)=32.244 E(NOE )=18.660 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1596.798 E(kin)=818.198 temperature=1020.412 | | Etotal =778.599 grad(E)=64.317 E(BOND)=276.070 E(ANGL)=346.842 | | E(IMPR)=96.744 E(VDW )=16.954 E(CDIH)=33.594 E(NOE )=8.396 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1597.226 E(kin)=781.126 temperature=974.177 | | Etotal =816.100 grad(E)=63.808 E(BOND)=267.684 E(ANGL)=378.923 | | E(IMPR)=96.935 E(VDW )=18.916 E(CDIH)=41.992 E(NOE )=11.651 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1602.210 E(kin)=830.249 temperature=1035.440 | | Etotal =771.961 grad(E)=65.243 E(BOND)=257.763 E(ANGL)=364.409 | | E(IMPR)=79.910 E(VDW )=19.250 E(CDIH)=35.389 E(NOE )=15.240 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1592.563 E(kin)=809.883 temperature=1010.042 | | Etotal =782.680 grad(E)=66.113 E(BOND)=253.421 E(ANGL)=373.688 | | E(IMPR)=82.214 E(VDW )=18.628 E(CDIH)=33.134 E(NOE )=21.595 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1608.429 E(kin)=809.920 temperature=1010.088 | | Etotal =798.509 grad(E)=63.991 E(BOND)=245.429 E(ANGL)=386.687 | | E(IMPR)=94.967 E(VDW )=21.385 E(CDIH)=25.569 E(NOE )=24.473 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1588.865 E(kin)=816.493 temperature=1018.284 | | Etotal =772.373 grad(E)=63.912 E(BOND)=260.403 E(ANGL)=346.097 | | E(IMPR)=88.601 E(VDW )=21.450 E(CDIH)=25.153 E(NOE )=30.669 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1587.260 E(kin)=826.222 temperature=1030.418 | | Etotal =761.038 grad(E)=62.858 E(BOND)=226.296 E(ANGL)=369.066 | | E(IMPR)=87.032 E(VDW )=23.814 E(CDIH)=32.023 E(NOE )=22.807 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1619.980 E(kin)=796.623 temperature=993.504 | | Etotal =823.357 grad(E)=64.648 E(BOND)=271.327 E(ANGL)=376.001 | | E(IMPR)=97.716 E(VDW )=26.697 E(CDIH)=33.822 E(NOE )=17.794 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1602.208 E(kin)=766.025 temperature=955.344 | | Etotal =836.183 grad(E)=67.035 E(BOND)=248.651 E(ANGL)=419.104 | | E(IMPR)=75.087 E(VDW )=25.768 E(CDIH)=41.022 E(NOE )=26.551 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1628.378 E(kin)=765.463 temperature=954.643 | | Etotal =862.915 grad(E)=68.282 E(BOND)=275.345 E(ANGL)=399.933 | | E(IMPR)=103.075 E(VDW )=23.345 E(CDIH)=40.277 E(NOE )=20.941 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1589.055 E(kin)=883.770 temperature=1102.189 | | Etotal =705.285 grad(E)=62.606 E(BOND)=263.033 E(ANGL)=308.923 | | E(IMPR)=61.034 E(VDW )=19.388 E(CDIH)=23.873 E(NOE )=29.034 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1584.401 E(kin)=832.293 temperature=1037.989 | | Etotal =752.109 grad(E)=64.943 E(BOND)=263.201 E(ANGL)=357.685 | | E(IMPR)=68.518 E(VDW )=19.252 E(CDIH)=23.423 E(NOE )=20.030 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1592.513 E(kin)=778.045 temperature=970.335 | | Etotal =814.467 grad(E)=63.797 E(BOND)=267.844 E(ANGL)=395.483 | | E(IMPR)=81.622 E(VDW )=20.226 E(CDIH)=34.153 E(NOE )=15.140 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1602.820 E(kin)=801.799 temperature=999.959 | | Etotal =801.021 grad(E)=67.883 E(BOND)=315.766 E(ANGL)=328.572 | | E(IMPR)=85.728 E(VDW )=19.513 E(CDIH)=29.251 E(NOE )=22.192 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1605.927 E(kin)=834.578 temperature=1040.839 | | Etotal =771.349 grad(E)=62.810 E(BOND)=247.024 E(ANGL)=384.288 | | E(IMPR)=68.373 E(VDW )=19.555 E(CDIH)=30.512 E(NOE )=21.598 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1596.618 E(kin)=797.959 temperature=995.170 | | Etotal =798.659 grad(E)=65.213 E(BOND)=311.616 E(ANGL)=349.260 | | E(IMPR)=70.335 E(VDW )=18.856 E(CDIH)=30.579 E(NOE )=18.014 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1570.786 E(kin)=824.041 temperature=1027.699 | | Etotal =746.744 grad(E)=65.640 E(BOND)=261.304 E(ANGL)=349.288 | | E(IMPR)=72.775 E(VDW )=17.391 E(CDIH)=30.785 E(NOE )=15.201 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1565.340 E(kin)=805.378 temperature=1004.423 | | Etotal =759.962 grad(E)=65.511 E(BOND)=272.240 E(ANGL)=347.253 | | E(IMPR)=69.464 E(VDW )=16.169 E(CDIH)=39.054 E(NOE )=15.782 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1621.028 E(kin)=793.477 temperature=989.581 | | Etotal =827.550 grad(E)=65.614 E(BOND)=292.821 E(ANGL)=377.475 | | E(IMPR)=74.334 E(VDW )=16.443 E(CDIH)=38.341 E(NOE )=28.137 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1598.523 E(kin)=815.817 temperature=1017.441 | | Etotal =782.706 grad(E)=64.310 E(BOND)=275.283 E(ANGL)=349.705 | | E(IMPR)=85.869 E(VDW )=17.757 E(CDIH)=33.195 E(NOE )=20.897 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1592.694 E(kin)=779.529 temperature=972.185 | | Etotal =813.166 grad(E)=65.985 E(BOND)=293.989 E(ANGL)=388.910 | | E(IMPR)=65.900 E(VDW )=17.980 E(CDIH)=31.785 E(NOE )=14.602 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1605.733 E(kin)=805.931 temperature=1005.112 | | Etotal =799.803 grad(E)=69.198 E(BOND)=256.639 E(ANGL)=399.039 | | E(IMPR)=65.179 E(VDW )=19.611 E(CDIH)=40.438 E(NOE )=18.896 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1598.101 E(kin)=826.873 temperature=1031.230 | | Etotal =771.228 grad(E)=65.563 E(BOND)=264.622 E(ANGL)=350.884 | | E(IMPR)=77.538 E(VDW )=19.008 E(CDIH)=44.601 E(NOE )=14.575 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1602.164 E(kin)=805.484 temperature=1004.555 | | Etotal =796.680 grad(E)=66.126 E(BOND)=248.539 E(ANGL)=381.022 | | E(IMPR)=82.519 E(VDW )=20.427 E(CDIH)=51.833 E(NOE )=12.341 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1603.186 E(kin)=834.003 temperature=1040.123 | | Etotal =769.183 grad(E)=62.754 E(BOND)=255.834 E(ANGL)=340.518 | | E(IMPR)=95.268 E(VDW )=20.234 E(CDIH)=31.219 E(NOE )=26.110 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1610.165 E(kin)=769.118 temperature=959.202 | | Etotal =841.046 grad(E)=67.070 E(BOND)=296.480 E(ANGL)=377.007 | | E(IMPR)=92.820 E(VDW )=20.433 E(CDIH)=33.415 E(NOE )=20.891 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1605.801 E(kin)=806.280 temperature=1005.548 | | Etotal =799.521 grad(E)=64.056 E(BOND)=269.894 E(ANGL)=377.492 | | E(IMPR)=84.739 E(VDW )=19.241 E(CDIH)=26.567 E(NOE )=21.588 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1591.489 E(kin)=769.557 temperature=959.750 | | Etotal =821.931 grad(E)=66.703 E(BOND)=266.868 E(ANGL)=378.936 | | E(IMPR)=100.446 E(VDW )=21.358 E(CDIH)=30.876 E(NOE )=23.447 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1630.658 E(kin)=823.981 temperature=1027.624 | | Etotal =806.677 grad(E)=66.581 E(BOND)=268.594 E(ANGL)=373.335 | | E(IMPR)=91.171 E(VDW )=21.963 E(CDIH)=36.630 E(NOE )=14.984 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1606.043 E(kin)=784.029 temperature=977.798 | | Etotal =822.014 grad(E)=65.691 E(BOND)=263.423 E(ANGL)=389.055 | | E(IMPR)=92.831 E(VDW )=19.569 E(CDIH)=42.279 E(NOE )=14.856 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1592.628 E(kin)=814.507 temperature=1015.808 | | Etotal =778.121 grad(E)=65.957 E(BOND)=280.919 E(ANGL)=332.475 | | E(IMPR)=71.123 E(VDW )=19.604 E(CDIH)=42.641 E(NOE )=31.358 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1582.386 E(kin)=795.484 temperature=992.084 | | Etotal =786.902 grad(E)=62.995 E(BOND)=248.655 E(ANGL)=349.486 | | E(IMPR)=94.342 E(VDW )=21.158 E(CDIH)=53.512 E(NOE )=19.749 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1640.592 E(kin)=806.810 temperature=1006.209 | | Etotal =833.782 grad(E)=67.143 E(BOND)=312.215 E(ANGL)=347.088 | | E(IMPR)=78.776 E(VDW )=20.972 E(CDIH)=49.284 E(NOE )=25.447 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1610.716 E(kin)=822.697 temperature=1026.022 | | Etotal =788.019 grad(E)=65.038 E(BOND)=247.273 E(ANGL)=373.909 | | E(IMPR)=84.452 E(VDW )=21.850 E(CDIH)=39.080 E(NOE )=21.455 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1586.444 E(kin)=840.749 temperature=1048.535 | | Etotal =745.695 grad(E)=62.676 E(BOND)=230.989 E(ANGL)=347.262 | | E(IMPR)=74.440 E(VDW )=19.725 E(CDIH)=37.999 E(NOE )=35.281 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1596.866 E(kin)=831.721 temperature=1037.277 | | Etotal =765.145 grad(E)=63.772 E(BOND)=265.594 E(ANGL)=354.575 | | E(IMPR)=78.652 E(VDW )=16.624 E(CDIH)=29.350 E(NOE )=20.350 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1576.803 E(kin)=794.770 temperature=991.194 | | Etotal =782.032 grad(E)=66.543 E(BOND)=297.389 E(ANGL)=341.976 | | E(IMPR)=58.068 E(VDW )=15.518 E(CDIH)=44.218 E(NOE )=24.863 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1594.493 E(kin)=819.715 temperature=1022.303 | | Etotal =774.778 grad(E)=67.310 E(BOND)=271.865 E(ANGL)=344.330 | | E(IMPR)=69.308 E(VDW )=14.737 E(CDIH)=47.135 E(NOE )=27.404 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1582.871 E(kin)=806.798 temperature=1006.194 | | Etotal =776.073 grad(E)=65.066 E(BOND)=272.079 E(ANGL)=354.117 | | E(IMPR)=71.744 E(VDW )=14.410 E(CDIH)=45.155 E(NOE )=18.569 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1566.964 E(kin)=818.412 temperature=1020.678 | | Etotal =748.552 grad(E)=65.208 E(BOND)=296.287 E(ANGL)=312.441 | | E(IMPR)=83.301 E(VDW )=13.825 E(CDIH)=26.567 E(NOE )=16.131 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1555.137 E(kin)=802.315 temperature=1000.603 | | Etotal =752.822 grad(E)=66.255 E(BOND)=277.155 E(ANGL)=347.375 | | E(IMPR)=73.085 E(VDW )=14.227 E(CDIH)=20.099 E(NOE )=20.880 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1555.949 E(kin)=794.597 temperature=990.977 | | Etotal =761.352 grad(E)=68.173 E(BOND)=281.123 E(ANGL)=338.617 | | E(IMPR)=87.992 E(VDW )=14.992 E(CDIH)=26.204 E(NOE )=12.424 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1580.817 E(kin)=794.370 temperature=990.695 | | Etotal =786.447 grad(E)=64.985 E(BOND)=252.380 E(ANGL)=373.619 | | E(IMPR)=97.743 E(VDW )=16.085 E(CDIH)=29.806 E(NOE )=16.814 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1572.407 E(kin)=836.082 temperature=1042.716 | | Etotal =736.324 grad(E)=64.992 E(BOND)=232.720 E(ANGL)=350.091 | | E(IMPR)=93.582 E(VDW )=15.976 E(CDIH)=27.069 E(NOE )=16.885 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1565.986 E(kin)=851.302 temperature=1061.696 | | Etotal =714.684 grad(E)=60.498 E(BOND)=250.024 E(ANGL)=311.877 | | E(IMPR)=97.825 E(VDW )=14.795 E(CDIH)=22.311 E(NOE )=17.852 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1569.401 E(kin)=844.164 temperature=1052.794 | | Etotal =725.237 grad(E)=63.292 E(BOND)=261.807 E(ANGL)=316.006 | | E(IMPR)=94.708 E(VDW )=14.180 E(CDIH)=17.837 E(NOE )=20.698 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1576.634 E(kin)=817.513 temperature=1019.557 | | Etotal =759.121 grad(E)=63.193 E(BOND)=252.018 E(ANGL)=357.679 | | E(IMPR)=98.134 E(VDW )=14.949 E(CDIH)=20.098 E(NOE )=16.243 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1555.588 E(kin)=807.136 temperature=1006.615 | | Etotal =748.453 grad(E)=64.997 E(BOND)=255.294 E(ANGL)=352.037 | | E(IMPR)=85.155 E(VDW )=16.096 E(CDIH)=22.295 E(NOE )=17.576 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1584.733 E(kin)=768.956 temperature=958.999 | | Etotal =815.778 grad(E)=69.986 E(BOND)=283.491 E(ANGL)=383.444 | | E(IMPR)=78.107 E(VDW )=16.276 E(CDIH)=39.145 E(NOE )=15.314 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1601.133 E(kin)=814.320 temperature=1015.575 | | Etotal =786.813 grad(E)=64.469 E(BOND)=267.888 E(ANGL)=355.190 | | E(IMPR)=81.629 E(VDW )=17.544 E(CDIH)=52.567 E(NOE )=11.994 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1592.481 E(kin)=803.304 temperature=1001.836 | | Etotal =789.178 grad(E)=63.854 E(BOND)=258.727 E(ANGL)=375.523 | | E(IMPR)=77.607 E(VDW )=18.799 E(CDIH)=41.989 E(NOE )=16.533 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1579.193 E(kin)=776.259 temperature=968.108 | | Etotal =802.933 grad(E)=67.595 E(BOND)=288.336 E(ANGL)=370.953 | | E(IMPR)=75.083 E(VDW )=17.711 E(CDIH)=32.374 E(NOE )=18.476 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1634.676 E(kin)=771.989 temperature=962.782 | | Etotal =862.687 grad(E)=68.906 E(BOND)=312.027 E(ANGL)=391.030 | | E(IMPR)=79.291 E(VDW )=17.586 E(CDIH)=37.766 E(NOE )=24.988 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1598.049 E(kin)=810.476 temperature=1010.781 | | Etotal =787.572 grad(E)=63.088 E(BOND)=275.779 E(ANGL)=387.605 | | E(IMPR)=63.971 E(VDW )=17.796 E(CDIH)=23.613 E(NOE )=18.808 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1591.235 E(kin)=813.043 temperature=1013.982 | | Etotal =778.192 grad(E)=65.180 E(BOND)=280.522 E(ANGL)=375.271 | | E(IMPR)=62.717 E(VDW )=17.776 E(CDIH)=24.018 E(NOE )=17.887 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1614.342 E(kin)=806.097 temperature=1005.319 | | Etotal =808.245 grad(E)=66.732 E(BOND)=259.122 E(ANGL)=387.455 | | E(IMPR)=80.888 E(VDW )=19.472 E(CDIH)=26.871 E(NOE )=34.437 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1627.085 E(kin)=809.242 temperature=1009.242 | | Etotal =817.843 grad(E)=65.757 E(BOND)=245.508 E(ANGL)=409.614 | | E(IMPR)=97.371 E(VDW )=18.877 E(CDIH)=26.377 E(NOE )=20.097 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1617.910 E(kin)=797.055 temperature=994.043 | | Etotal =820.855 grad(E)=66.597 E(BOND)=282.103 E(ANGL)=380.168 | | E(IMPR)=92.459 E(VDW )=18.512 E(CDIH)=26.785 E(NOE )=20.828 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1597.614 E(kin)=781.098 temperature=974.142 | | Etotal =816.516 grad(E)=66.064 E(BOND)=274.109 E(ANGL)=382.307 | | E(IMPR)=85.365 E(VDW )=18.307 E(CDIH)=38.647 E(NOE )=17.782 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1596.464 E(kin)=794.184 temperature=990.463 | | Etotal =802.280 grad(E)=64.459 E(BOND)=292.199 E(ANGL)=360.992 | | E(IMPR)=65.979 E(VDW )=20.000 E(CDIH)=37.544 E(NOE )=25.565 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1607.383 E(kin)=816.321 temperature=1018.070 | | Etotal =791.062 grad(E)=65.573 E(BOND)=272.881 E(ANGL)=367.936 | | E(IMPR)=74.873 E(VDW )=21.254 E(CDIH)=39.984 E(NOE )=14.133 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1598.946 E(kin)=811.486 temperature=1012.041 | | Etotal =787.460 grad(E)=64.020 E(BOND)=264.261 E(ANGL)=363.932 | | E(IMPR)=79.595 E(VDW )=22.280 E(CDIH)=37.759 E(NOE )=19.634 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1622.102 E(kin)=799.342 temperature=996.896 | | Etotal =822.759 grad(E)=66.953 E(BOND)=279.081 E(ANGL)=383.906 | | E(IMPR)=78.281 E(VDW )=23.265 E(CDIH)=29.454 E(NOE )=28.772 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1578.349 E(kin)=852.193 temperature=1062.809 | | Etotal =726.156 grad(E)=63.888 E(BOND)=256.773 E(ANGL)=326.024 | | E(IMPR)=66.188 E(VDW )=24.028 E(CDIH)=32.158 E(NOE )=20.985 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1601.168 E(kin)=752.289 temperature=938.213 | | Etotal =848.879 grad(E)=69.812 E(BOND)=286.920 E(ANGL)=396.678 | | E(IMPR)=86.327 E(VDW )=25.323 E(CDIH)=30.802 E(NOE )=22.829 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1617.581 E(kin)=808.498 temperature=1008.314 | | Etotal =809.083 grad(E)=65.781 E(BOND)=296.061 E(ANGL)=346.104 | | E(IMPR)=84.692 E(VDW )=26.604 E(CDIH)=35.038 E(NOE )=20.584 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1616.411 E(kin)=801.690 temperature=999.824 | | Etotal =814.720 grad(E)=66.520 E(BOND)=274.186 E(ANGL)=389.286 | | E(IMPR)=84.375 E(VDW )=29.326 E(CDIH)=30.235 E(NOE )=7.313 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1628.707 E(kin)=834.380 temperature=1040.593 | | Etotal =794.327 grad(E)=67.301 E(BOND)=280.588 E(ANGL)=367.797 | | E(IMPR)=70.290 E(VDW )=29.972 E(CDIH)=31.319 E(NOE )=14.359 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1606.920 E(kin)=785.549 temperature=979.693 | | Etotal =821.371 grad(E)=66.847 E(BOND)=281.681 E(ANGL)=390.297 | | E(IMPR)=74.074 E(VDW )=29.365 E(CDIH)=30.602 E(NOE )=15.351 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1654.097 E(kin)=779.051 temperature=971.589 | | Etotal =875.047 grad(E)=70.669 E(BOND)=332.457 E(ANGL)=388.802 | | E(IMPR)=68.666 E(VDW )=28.796 E(CDIH)=33.254 E(NOE )=23.073 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1628.717 E(kin)=818.574 temperature=1020.880 | | Etotal =810.143 grad(E)=65.887 E(BOND)=288.430 E(ANGL)=351.781 | | E(IMPR)=100.038 E(VDW )=24.693 E(CDIH)=32.580 E(NOE )=12.620 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1621.749 E(kin)=812.969 temperature=1013.889 | | Etotal =808.780 grad(E)=68.673 E(BOND)=296.920 E(ANGL)=382.901 | | E(IMPR)=69.351 E(VDW )=22.599 E(CDIH)=30.293 E(NOE )=6.717 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1615.274 E(kin)=810.014 temperature=1010.205 | | Etotal =805.260 grad(E)=67.220 E(BOND)=284.064 E(ANGL)=369.343 | | E(IMPR)=75.265 E(VDW )=19.286 E(CDIH)=40.723 E(NOE )=16.578 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1617.855 E(kin)=770.621 temperature=961.076 | | Etotal =847.233 grad(E)=68.008 E(BOND)=302.916 E(ANGL)=380.470 | | E(IMPR)=83.276 E(VDW )=16.608 E(CDIH)=44.579 E(NOE )=19.384 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1612.405 E(kin)=785.043 temperature=979.063 | | Etotal =827.362 grad(E)=68.075 E(BOND)=275.050 E(ANGL)=394.515 | | E(IMPR)=105.254 E(VDW )=16.722 E(CDIH)=32.608 E(NOE )=3.212 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1597.069 E(kin)=801.262 temperature=999.289 | | Etotal =795.807 grad(E)=64.718 E(BOND)=273.217 E(ANGL)=386.653 | | E(IMPR)=75.071 E(VDW )=16.767 E(CDIH)=32.066 E(NOE )=12.033 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1573.123 E(kin)=795.411 temperature=991.993 | | Etotal =777.712 grad(E)=63.892 E(BOND)=254.384 E(ANGL)=375.410 | | E(IMPR)=81.430 E(VDW )=16.424 E(CDIH)=28.284 E(NOE )=21.779 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1592.808 E(kin)=786.101 temperature=980.381 | | Etotal =806.707 grad(E)=67.973 E(BOND)=275.671 E(ANGL)=363.801 | | E(IMPR)=103.450 E(VDW )=18.069 E(CDIH)=26.663 E(NOE )=19.054 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1595.954 E(kin)=736.411 temperature=918.411 | | Etotal =859.543 grad(E)=67.634 E(BOND)=289.495 E(ANGL)=391.804 | | E(IMPR)=105.536 E(VDW )=18.708 E(CDIH)=28.627 E(NOE )=25.373 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1621.153 E(kin)=765.172 temperature=954.280 | | Etotal =855.981 grad(E)=69.048 E(BOND)=304.538 E(ANGL)=376.811 | | E(IMPR)=91.999 E(VDW )=18.401 E(CDIH)=33.452 E(NOE )=30.781 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1581.270 E(kin)=835.648 temperature=1042.174 | | Etotal =745.622 grad(E)=62.174 E(BOND)=229.333 E(ANGL)=359.130 | | E(IMPR)=92.862 E(VDW )=16.256 E(CDIH)=25.937 E(NOE )=22.104 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1582.471 E(kin)=783.771 temperature=977.475 | | Etotal =798.700 grad(E)=69.863 E(BOND)=281.070 E(ANGL)=382.435 | | E(IMPR)=72.513 E(VDW )=17.569 E(CDIH)=25.063 E(NOE )=20.051 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1583.186 E(kin)=846.817 temperature=1056.103 | | Etotal =736.369 grad(E)=63.411 E(BOND)=246.799 E(ANGL)=351.207 | | E(IMPR)=75.145 E(VDW )=16.880 E(CDIH)=28.311 E(NOE )=18.027 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1593.533 E(kin)=808.383 temperature=1008.171 | | Etotal =785.150 grad(E)=66.048 E(BOND)=283.745 E(ANGL)=356.073 | | E(IMPR)=59.883 E(VDW )=15.389 E(CDIH)=36.785 E(NOE )=33.274 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1598.929 E(kin)=815.351 temperature=1016.861 | | Etotal =783.577 grad(E)=69.173 E(BOND)=275.563 E(ANGL)=363.465 | | E(IMPR)=83.024 E(VDW )=17.235 E(CDIH)=37.328 E(NOE )=6.962 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1595.234 E(kin)=804.693 temperature=1003.569 | | Etotal =790.541 grad(E)=67.113 E(BOND)=285.360 E(ANGL)=366.074 | | E(IMPR)=76.681 E(VDW )=16.427 E(CDIH)=30.472 E(NOE )=15.526 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1572.490 E(kin)=775.571 temperature=967.250 | | Etotal =796.919 grad(E)=67.380 E(BOND)=289.414 E(ANGL)=375.597 | | E(IMPR)=77.856 E(VDW )=16.870 E(CDIH)=25.598 E(NOE )=11.584 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1583.760 E(kin)=779.899 temperature=972.647 | | Etotal =803.861 grad(E)=69.458 E(BOND)=307.872 E(ANGL)=360.908 | | E(IMPR)=80.283 E(VDW )=16.490 E(CDIH)=24.616 E(NOE )=13.694 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1599.341 E(kin)=775.312 temperature=966.927 | | Etotal =824.029 grad(E)=70.563 E(BOND)=317.668 E(ANGL)=367.563 | | E(IMPR)=73.546 E(VDW )=14.990 E(CDIH)=31.888 E(NOE )=18.374 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1593.808 E(kin)=784.181 temperature=977.987 | | Etotal =809.627 grad(E)=64.721 E(BOND)=273.739 E(ANGL)=398.170 | | E(IMPR)=78.425 E(VDW )=14.865 E(CDIH)=31.466 E(NOE )=12.963 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1599.820 E(kin)=761.710 temperature=949.962 | | Etotal =838.111 grad(E)=70.797 E(BOND)=297.933 E(ANGL)=392.148 | | E(IMPR)=86.466 E(VDW )=13.969 E(CDIH)=34.143 E(NOE )=13.453 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1617.579 E(kin)=877.005 temperature=1093.752 | | Etotal =740.574 grad(E)=63.883 E(BOND)=240.024 E(ANGL)=371.078 | | E(IMPR)=63.520 E(VDW )=15.018 E(CDIH)=30.110 E(NOE )=20.823 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1613.968 E(kin)=820.448 temperature=1023.217 | | Etotal =793.520 grad(E)=65.917 E(BOND)=273.376 E(ANGL)=353.584 | | E(IMPR)=96.104 E(VDW )=17.329 E(CDIH)=31.782 E(NOE )=21.344 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1605.145 E(kin)=792.699 temperature=988.610 | | Etotal =812.446 grad(E)=69.000 E(BOND)=289.017 E(ANGL)=381.338 | | E(IMPR)=69.425 E(VDW )=16.992 E(CDIH)=31.582 E(NOE )=24.093 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1587.413 E(kin)=817.198 temperature=1019.164 | | Etotal =770.215 grad(E)=69.464 E(BOND)=315.328 E(ANGL)=320.484 | | E(IMPR)=67.721 E(VDW )=17.810 E(CDIH)=34.063 E(NOE )=14.810 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1614.447 E(kin)=864.119 temperature=1077.682 | | Etotal =750.328 grad(E)=64.741 E(BOND)=265.715 E(ANGL)=351.095 | | E(IMPR)=77.187 E(VDW )=17.882 E(CDIH)=22.053 E(NOE )=16.396 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1598.116 E(kin)=796.912 temperature=993.865 | | Etotal =801.204 grad(E)=70.877 E(BOND)=306.950 E(ANGL)=357.993 | | E(IMPR)=66.527 E(VDW )=20.225 E(CDIH)=21.550 E(NOE )=27.959 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1605.908 E(kin)=801.673 temperature=999.803 | | Etotal =804.235 grad(E)=69.211 E(BOND)=259.593 E(ANGL)=398.390 | | E(IMPR)=78.030 E(VDW )=22.121 E(CDIH)=20.312 E(NOE )=25.789 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1640.227 E(kin)=817.501 temperature=1019.542 | | Etotal =822.726 grad(E)=69.406 E(BOND)=299.037 E(ANGL)=371.009 | | E(IMPR)=81.115 E(VDW )=22.195 E(CDIH)=20.828 E(NOE )=28.542 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1605.752 E(kin)=805.440 temperature=1004.500 | | Etotal =800.312 grad(E)=67.478 E(BOND)=301.392 E(ANGL)=342.409 | | E(IMPR)=86.133 E(VDW )=21.554 E(CDIH)=31.286 E(NOE )=17.539 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1629.054 E(kin)=771.381 temperature=962.024 | | Etotal =857.673 grad(E)=71.413 E(BOND)=344.661 E(ANGL)=383.135 | | E(IMPR)=70.656 E(VDW )=20.229 E(CDIH)=30.868 E(NOE )=8.124 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1641.549 E(kin)=819.812 temperature=1022.425 | | Etotal =821.737 grad(E)=66.667 E(BOND)=261.584 E(ANGL)=410.542 | | E(IMPR)=81.914 E(VDW )=20.623 E(CDIH)=28.086 E(NOE )=18.988 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1610.243 E(kin)=769.533 temperature=959.719 | | Etotal =840.710 grad(E)=69.739 E(BOND)=286.001 E(ANGL)=399.597 | | E(IMPR)=89.184 E(VDW )=19.445 E(CDIH)=18.598 E(NOE )=27.886 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1621.180 E(kin)=782.171 temperature=975.480 | | Etotal =839.009 grad(E)=68.843 E(BOND)=303.900 E(ANGL)=390.165 | | E(IMPR)=85.895 E(VDW )=17.039 E(CDIH)=27.582 E(NOE )=14.428 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1600.988 E(kin)=785.600 temperature=979.757 | | Etotal =815.388 grad(E)=68.191 E(BOND)=259.264 E(ANGL)=420.116 | | E(IMPR)=77.260 E(VDW )=15.937 E(CDIH)=22.171 E(NOE )=20.639 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1595.534 E(kin)=779.617 temperature=972.295 | | Etotal =815.917 grad(E)=66.806 E(BOND)=275.725 E(ANGL)=404.065 | | E(IMPR)=71.486 E(VDW )=15.284 E(CDIH)=29.686 E(NOE )=19.671 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1585.940 E(kin)=804.882 temperature=1003.805 | | Etotal =781.058 grad(E)=67.395 E(BOND)=296.596 E(ANGL)=347.207 | | E(IMPR)=79.906 E(VDW )=17.583 E(CDIH)=35.656 E(NOE )=4.109 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1624.070 E(kin)=880.775 temperature=1098.454 | | Etotal =743.294 grad(E)=63.760 E(BOND)=241.073 E(ANGL)=366.933 | | E(IMPR)=80.243 E(VDW )=19.316 E(CDIH)=30.575 E(NOE )=5.155 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1617.381 E(kin)=776.471 temperature=968.371 | | Etotal =840.910 grad(E)=69.253 E(BOND)=264.935 E(ANGL)=423.384 | | E(IMPR)=82.118 E(VDW )=18.613 E(CDIH)=35.334 E(NOE )=16.526 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1593.562 E(kin)=800.863 temperature=998.792 | | Etotal =792.699 grad(E)=66.564 E(BOND)=292.521 E(ANGL)=375.691 | | E(IMPR)=69.048 E(VDW )=18.882 E(CDIH)=26.252 E(NOE )=10.306 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1618.963 E(kin)=763.092 temperature=951.686 | | Etotal =855.871 grad(E)=70.738 E(BOND)=306.729 E(ANGL)=409.908 | | E(IMPR)=74.639 E(VDW )=18.144 E(CDIH)=26.013 E(NOE )=20.438 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1606.419 E(kin)=758.091 temperature=945.450 | | Etotal =848.327 grad(E)=67.170 E(BOND)=283.364 E(ANGL)=411.547 | | E(IMPR)=74.305 E(VDW )=15.927 E(CDIH)=27.901 E(NOE )=35.283 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1622.077 E(kin)=789.000 temperature=983.997 | | Etotal =833.077 grad(E)=66.874 E(BOND)=288.992 E(ANGL)=378.561 | | E(IMPR)=103.491 E(VDW )=17.702 E(CDIH)=23.044 E(NOE )=21.287 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1614.504 E(kin)=791.709 temperature=987.375 | | Etotal =822.795 grad(E)=66.654 E(BOND)=259.790 E(ANGL)=403.067 | | E(IMPR)=99.382 E(VDW )=20.794 E(CDIH)=22.214 E(NOE )=17.548 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1621.641 E(kin)=852.577 temperature=1063.287 | | Etotal =769.064 grad(E)=65.645 E(BOND)=239.919 E(ANGL)=383.752 | | E(IMPR)=72.160 E(VDW )=21.253 E(CDIH)=33.182 E(NOE )=18.798 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1630.570 E(kin)=819.041 temperature=1021.463 | | Etotal =811.528 grad(E)=64.930 E(BOND)=249.106 E(ANGL)=413.962 | | E(IMPR)=63.294 E(VDW )=21.200 E(CDIH)=44.241 E(NOE )=19.726 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1621.470 E(kin)=819.182 temperature=1021.638 | | Etotal =802.288 grad(E)=64.541 E(BOND)=278.600 E(ANGL)=353.843 | | E(IMPR)=81.538 E(VDW )=20.657 E(CDIH)=44.076 E(NOE )=23.574 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2758.067 E(kin)=801.532 temperature=999.627 | | Etotal =1956.534 grad(E)=143.616 E(BOND)=286.742 E(ANGL)=977.952 | | E(IMPR)=601.162 E(VDW )=20.287 E(CDIH)=50.199 E(NOE )=20.193 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1835.616 E(kin)=843.556 temperature=1052.037 | | Etotal =992.060 grad(E)=99.958 E(BOND)=311.042 E(ANGL)=425.804 | | E(IMPR)=169.320 E(VDW )=18.257 E(CDIH)=46.410 E(NOE )=21.226 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1719.503 E(kin)=831.084 temperature=1036.483 | | Etotal =888.419 grad(E)=91.496 E(BOND)=240.421 E(ANGL)=417.690 | | E(IMPR)=146.527 E(VDW )=19.209 E(CDIH)=39.246 E(NOE )=25.326 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1725.237 E(kin)=798.942 temperature=996.396 | | Etotal =926.295 grad(E)=97.640 E(BOND)=248.890 E(ANGL)=444.359 | | E(IMPR)=146.346 E(VDW )=18.004 E(CDIH)=36.582 E(NOE )=32.113 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1715.766 E(kin)=775.975 temperature=967.754 | | Etotal =939.791 grad(E)=95.364 E(BOND)=295.463 E(ANGL)=438.073 | | E(IMPR)=120.831 E(VDW )=17.726 E(CDIH)=36.814 E(NOE )=30.883 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1707.923 E(kin)=783.718 temperature=977.410 | | Etotal =924.205 grad(E)=92.615 E(BOND)=275.477 E(ANGL)=432.884 | | E(IMPR)=127.677 E(VDW )=19.570 E(CDIH)=45.902 E(NOE )=22.695 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1690.159 E(kin)=855.167 temperature=1066.517 | | Etotal =834.992 grad(E)=92.118 E(BOND)=280.248 E(ANGL)=371.633 | | E(IMPR)=106.159 E(VDW )=18.504 E(CDIH)=38.188 E(NOE )=20.260 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1711.654 E(kin)=820.735 temperature=1023.576 | | Etotal =890.918 grad(E)=96.165 E(BOND)=326.523 E(ANGL)=393.882 | | E(IMPR)=101.173 E(VDW )=19.761 E(CDIH)=38.181 E(NOE )=11.398 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1715.152 E(kin)=814.461 temperature=1015.750 | | Etotal =900.692 grad(E)=91.903 E(BOND)=264.702 E(ANGL)=434.626 | | E(IMPR)=111.134 E(VDW )=20.318 E(CDIH)=45.717 E(NOE )=24.195 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1697.680 E(kin)=798.247 temperature=995.529 | | Etotal =899.433 grad(E)=96.339 E(BOND)=275.166 E(ANGL)=431.190 | | E(IMPR)=120.105 E(VDW )=20.152 E(CDIH)=33.981 E(NOE )=18.839 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1727.752 E(kin)=820.701 temperature=1023.533 | | Etotal =907.050 grad(E)=97.616 E(BOND)=264.614 E(ANGL)=423.492 | | E(IMPR)=136.217 E(VDW )=19.325 E(CDIH)=37.062 E(NOE )=26.341 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1719.074 E(kin)=804.133 temperature=1002.870 | | Etotal =914.941 grad(E)=96.481 E(BOND)=273.951 E(ANGL)=458.589 | | E(IMPR)=105.447 E(VDW )=18.236 E(CDIH)=41.915 E(NOE )=16.802 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1728.875 E(kin)=760.146 temperature=948.012 | | Etotal =968.729 grad(E)=101.155 E(BOND)=311.056 E(ANGL)=454.518 | | E(IMPR)=119.750 E(VDW )=17.544 E(CDIH)=45.622 E(NOE )=20.238 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1704.205 E(kin)=776.594 temperature=968.525 | | Etotal =927.612 grad(E)=95.634 E(BOND)=283.641 E(ANGL)=448.309 | | E(IMPR)=130.180 E(VDW )=17.674 E(CDIH)=34.566 E(NOE )=13.242 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1698.397 E(kin)=859.226 temperature=1071.579 | | Etotal =839.172 grad(E)=94.529 E(BOND)=250.333 E(ANGL)=407.074 | | E(IMPR)=103.664 E(VDW )=19.300 E(CDIH)=38.596 E(NOE )=20.204 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1726.263 E(kin)=774.822 temperature=966.315 | | Etotal =951.441 grad(E)=99.533 E(BOND)=274.916 E(ANGL)=468.715 | | E(IMPR)=125.023 E(VDW )=20.403 E(CDIH)=36.322 E(NOE )=26.064 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1704.882 E(kin)=731.757 temperature=912.607 | | Etotal =973.125 grad(E)=105.138 E(BOND)=330.413 E(ANGL)=450.144 | | E(IMPR)=125.678 E(VDW )=21.233 E(CDIH)=28.581 E(NOE )=17.074 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1710.403 E(kin)=819.125 temperature=1021.568 | | Etotal =891.278 grad(E)=96.924 E(BOND)=275.232 E(ANGL)=412.396 | | E(IMPR)=125.364 E(VDW )=19.359 E(CDIH)=31.517 E(NOE )=27.410 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1705.343 E(kin)=819.748 temperature=1022.344 | | Etotal =885.595 grad(E)=96.305 E(BOND)=267.319 E(ANGL)=421.104 | | E(IMPR)=122.974 E(VDW )=18.782 E(CDIH)=33.807 E(NOE )=21.608 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1719.388 E(kin)=832.790 temperature=1038.610 | | Etotal =886.597 grad(E)=97.900 E(BOND)=275.002 E(ANGL)=431.399 | | E(IMPR)=101.052 E(VDW )=17.401 E(CDIH)=38.846 E(NOE )=22.898 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1728.127 E(kin)=809.291 temperature=1009.304 | | Etotal =918.835 grad(E)=96.429 E(BOND)=294.541 E(ANGL)=422.333 | | E(IMPR)=129.242 E(VDW )=15.403 E(CDIH)=34.395 E(NOE )=22.921 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1718.731 E(kin)=784.338 temperature=978.183 | | Etotal =934.393 grad(E)=99.824 E(BOND)=292.322 E(ANGL)=433.780 | | E(IMPR)=130.584 E(VDW )=15.528 E(CDIH)=36.584 E(NOE )=25.595 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1705.778 E(kin)=805.332 temperature=1004.366 | | Etotal =900.446 grad(E)=98.068 E(BOND)=280.415 E(ANGL)=458.861 | | E(IMPR)=93.681 E(VDW )=13.861 E(CDIH)=28.163 E(NOE )=25.465 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1699.424 E(kin)=796.268 temperature=993.061 | | Etotal =903.156 grad(E)=99.321 E(BOND)=332.575 E(ANGL)=397.617 | | E(IMPR)=108.334 E(VDW )=13.437 E(CDIH)=25.989 E(NOE )=25.203 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1683.922 E(kin)=804.274 temperature=1003.047 | | Etotal =879.647 grad(E)=92.703 E(BOND)=322.721 E(ANGL)=366.947 | | E(IMPR)=114.009 E(VDW )=14.806 E(CDIH)=30.426 E(NOE )=30.738 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1699.027 E(kin)=805.577 temperature=1004.671 | | Etotal =893.450 grad(E)=95.298 E(BOND)=269.339 E(ANGL)=447.464 | | E(IMPR)=115.232 E(VDW )=16.081 E(CDIH)=26.445 E(NOE )=18.888 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1674.374 E(kin)=792.235 temperature=988.031 | | Etotal =882.139 grad(E)=95.097 E(BOND)=302.760 E(ANGL)=388.174 | | E(IMPR)=104.537 E(VDW )=14.474 E(CDIH)=41.125 E(NOE )=31.070 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1700.042 E(kin)=725.962 temperature=905.379 | | Etotal =974.080 grad(E)=103.128 E(BOND)=337.784 E(ANGL)=452.093 | | E(IMPR)=127.035 E(VDW )=12.929 E(CDIH)=33.879 E(NOE )=10.359 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1681.571 E(kin)=814.166 temperature=1015.383 | | Etotal =867.404 grad(E)=96.316 E(BOND)=319.737 E(ANGL)=401.059 | | E(IMPR)=86.979 E(VDW )=12.932 E(CDIH)=36.071 E(NOE )=10.627 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1692.199 E(kin)=783.021 temperature=976.541 | | Etotal =909.178 grad(E)=97.731 E(BOND)=280.570 E(ANGL)=439.675 | | E(IMPR)=114.189 E(VDW )=13.769 E(CDIH)=40.267 E(NOE )=20.707 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1682.957 E(kin)=820.369 temperature=1023.119 | | Etotal =862.588 grad(E)=92.847 E(BOND)=283.077 E(ANGL)=418.054 | | E(IMPR)=91.492 E(VDW )=14.460 E(CDIH)=39.362 E(NOE )=16.144 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1698.829 E(kin)=779.860 temperature=972.598 | | Etotal =918.969 grad(E)=98.644 E(BOND)=321.617 E(ANGL)=416.452 | | E(IMPR)=104.006 E(VDW )=15.275 E(CDIH)=37.538 E(NOE )=24.082 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1683.955 E(kin)=828.865 temperature=1033.714 | | Etotal =855.090 grad(E)=95.267 E(BOND)=277.874 E(ANGL)=408.532 | | E(IMPR)=104.498 E(VDW )=14.886 E(CDIH)=29.545 E(NOE )=19.755 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1704.302 E(kin)=801.219 temperature=999.236 | | Etotal =903.083 grad(E)=96.363 E(BOND)=352.868 E(ANGL)=378.488 | | E(IMPR)=95.656 E(VDW )=16.137 E(CDIH)=37.495 E(NOE )=22.439 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1690.256 E(kin)=774.998 temperature=966.535 | | Etotal =915.258 grad(E)=96.697 E(BOND)=297.684 E(ANGL)=444.579 | | E(IMPR)=94.367 E(VDW )=16.953 E(CDIH)=42.612 E(NOE )=19.062 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1700.299 E(kin)=762.400 temperature=950.823 | | Etotal =937.898 grad(E)=98.573 E(BOND)=330.401 E(ANGL)=449.211 | | E(IMPR)=79.854 E(VDW )=15.476 E(CDIH)=42.032 E(NOE )=20.925 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1719.661 E(kin)=845.014 temperature=1053.854 | | Etotal =874.647 grad(E)=96.597 E(BOND)=289.786 E(ANGL)=407.031 | | E(IMPR)=96.796 E(VDW )=15.709 E(CDIH)=39.003 E(NOE )=26.322 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1692.594 E(kin)=803.057 temperature=1001.528 | | Etotal =889.536 grad(E)=97.163 E(BOND)=312.867 E(ANGL)=397.394 | | E(IMPR)=96.409 E(VDW )=17.275 E(CDIH)=33.556 E(NOE )=32.036 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1682.635 E(kin)=792.398 temperature=988.235 | | Etotal =890.237 grad(E)=97.110 E(BOND)=291.060 E(ANGL)=436.967 | | E(IMPR)=98.747 E(VDW )=18.815 E(CDIH)=28.450 E(NOE )=16.198 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1679.882 E(kin)=786.400 temperature=980.754 | | Etotal =893.482 grad(E)=95.230 E(BOND)=305.945 E(ANGL)=394.464 | | E(IMPR)=114.103 E(VDW )=22.963 E(CDIH)=36.286 E(NOE )=19.722 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1701.001 E(kin)=782.472 temperature=975.856 | | Etotal =918.528 grad(E)=95.629 E(BOND)=334.934 E(ANGL)=401.018 | | E(IMPR)=101.064 E(VDW )=25.139 E(CDIH)=39.007 E(NOE )=17.366 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1704.685 E(kin)=821.953 temperature=1025.094 | | Etotal =882.732 grad(E)=94.602 E(BOND)=256.098 E(ANGL)=433.991 | | E(IMPR)=112.779 E(VDW )=25.689 E(CDIH)=42.178 E(NOE )=11.997 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1714.000 E(kin)=831.847 temperature=1037.433 | | Etotal =882.154 grad(E)=102.334 E(BOND)=284.142 E(ANGL)=411.569 | | E(IMPR)=109.057 E(VDW )=23.822 E(CDIH)=36.651 E(NOE )=16.913 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1700.465 E(kin)=724.310 temperature=903.319 | | Etotal =976.156 grad(E)=102.583 E(BOND)=336.299 E(ANGL)=417.789 | | E(IMPR)=141.212 E(VDW )=23.742 E(CDIH)=39.500 E(NOE )=17.613 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1715.033 E(kin)=821.884 temperature=1025.008 | | Etotal =893.149 grad(E)=99.018 E(BOND)=280.922 E(ANGL)=403.846 | | E(IMPR)=118.237 E(VDW )=23.543 E(CDIH)=38.820 E(NOE )=27.781 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1702.401 E(kin)=795.076 temperature=991.575 | | Etotal =907.325 grad(E)=99.721 E(BOND)=311.785 E(ANGL)=410.515 | | E(IMPR)=110.957 E(VDW )=22.800 E(CDIH)=35.580 E(NOE )=15.689 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1691.151 E(kin)=816.305 temperature=1018.050 | | Etotal =874.846 grad(E)=96.296 E(BOND)=282.848 E(ANGL)=417.334 | | E(IMPR)=100.118 E(VDW )=23.725 E(CDIH)=25.187 E(NOE )=25.634 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1668.320 E(kin)=825.759 temperature=1029.840 | | Etotal =842.561 grad(E)=92.570 E(BOND)=275.567 E(ANGL)=377.978 | | E(IMPR)=107.173 E(VDW )=25.029 E(CDIH)=30.578 E(NOE )=26.237 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1676.468 E(kin)=820.925 temperature=1023.812 | | Etotal =855.543 grad(E)=94.341 E(BOND)=269.393 E(ANGL)=392.049 | | E(IMPR)=115.296 E(VDW )=26.820 E(CDIH)=34.205 E(NOE )=17.782 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1709.117 E(kin)=752.955 temperature=939.043 | | Etotal =956.162 grad(E)=102.789 E(BOND)=334.504 E(ANGL)=415.748 | | E(IMPR)=129.692 E(VDW )=24.138 E(CDIH)=28.593 E(NOE )=23.487 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1696.898 E(kin)=837.750 temperature=1044.795 | | Etotal =859.148 grad(E)=97.397 E(BOND)=276.492 E(ANGL)=385.477 | | E(IMPR)=120.780 E(VDW )=22.493 E(CDIH)=33.514 E(NOE )=20.392 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1687.778 E(kin)=810.446 temperature=1010.744 | | Etotal =877.332 grad(E)=98.794 E(BOND)=271.039 E(ANGL)=403.133 | | E(IMPR)=128.314 E(VDW )=21.448 E(CDIH)=30.854 E(NOE )=22.544 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1698.385 E(kin)=855.700 temperature=1067.182 | | Etotal =842.685 grad(E)=95.731 E(BOND)=249.468 E(ANGL)=404.743 | | E(IMPR)=115.289 E(VDW )=17.926 E(CDIH)=25.833 E(NOE )=29.425 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1700.364 E(kin)=784.020 temperature=977.786 | | Etotal =916.344 grad(E)=97.648 E(BOND)=292.855 E(ANGL)=438.660 | | E(IMPR)=117.971 E(VDW )=16.189 E(CDIH)=27.434 E(NOE )=23.236 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1678.429 E(kin)=827.054 temperature=1031.456 | | Etotal =851.375 grad(E)=95.266 E(BOND)=315.293 E(ANGL)=361.014 | | E(IMPR)=102.900 E(VDW )=17.639 E(CDIH)=27.936 E(NOE )=26.593 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1658.957 E(kin)=811.036 temperature=1011.480 | | Etotal =847.921 grad(E)=93.093 E(BOND)=264.347 E(ANGL)=413.083 | | E(IMPR)=113.406 E(VDW )=19.339 E(CDIH)=31.196 E(NOE )=6.550 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1675.057 E(kin)=821.668 temperature=1024.739 | | Etotal =853.389 grad(E)=96.245 E(BOND)=289.701 E(ANGL)=401.238 | | E(IMPR)=92.372 E(VDW )=19.387 E(CDIH)=35.388 E(NOE )=15.304 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1682.758 E(kin)=839.144 temperature=1046.535 | | Etotal =843.613 grad(E)=92.792 E(BOND)=271.548 E(ANGL)=416.327 | | E(IMPR)=85.173 E(VDW )=22.421 E(CDIH)=32.507 E(NOE )=15.638 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1706.103 E(kin)=787.969 temperature=982.712 | | Etotal =918.133 grad(E)=96.801 E(BOND)=340.687 E(ANGL)=405.168 | | E(IMPR)=92.982 E(VDW )=23.891 E(CDIH)=35.224 E(NOE )=20.181 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1695.276 E(kin)=848.557 temperature=1058.274 | | Etotal =846.719 grad(E)=94.562 E(BOND)=260.497 E(ANGL)=401.079 | | E(IMPR)=114.635 E(VDW )=22.096 E(CDIH)=29.760 E(NOE )=18.653 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1680.297 E(kin)=761.686 temperature=949.933 | | Etotal =918.611 grad(E)=100.446 E(BOND)=303.518 E(ANGL)=432.968 | | E(IMPR)=111.935 E(VDW )=19.223 E(CDIH)=32.050 E(NOE )=18.918 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1650.343 E(kin)=777.719 temperature=969.928 | | Etotal =872.623 grad(E)=94.366 E(BOND)=269.587 E(ANGL)=427.476 | | E(IMPR)=109.966 E(VDW )=19.367 E(CDIH)=27.848 E(NOE )=18.378 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1654.080 E(kin)=841.856 temperature=1049.916 | | Etotal =812.224 grad(E)=90.939 E(BOND)=258.522 E(ANGL)=385.664 | | E(IMPR)=97.559 E(VDW )=18.897 E(CDIH)=36.117 E(NOE )=15.465 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1680.176 E(kin)=805.315 temperature=1004.344 | | Etotal =874.861 grad(E)=94.946 E(BOND)=292.018 E(ANGL)=425.437 | | E(IMPR)=89.717 E(VDW )=17.713 E(CDIH)=35.327 E(NOE )=14.649 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1677.232 E(kin)=768.414 temperature=958.324 | | Etotal =908.818 grad(E)=99.840 E(BOND)=294.426 E(ANGL)=423.469 | | E(IMPR)=120.776 E(VDW )=18.248 E(CDIH)=34.466 E(NOE )=17.432 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1674.408 E(kin)=797.161 temperature=994.175 | | Etotal =877.247 grad(E)=96.370 E(BOND)=268.485 E(ANGL)=415.379 | | E(IMPR)=122.545 E(VDW )=19.808 E(CDIH)=31.201 E(NOE )=19.829 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1681.987 E(kin)=811.112 temperature=1011.574 | | Etotal =870.875 grad(E)=96.336 E(BOND)=311.499 E(ANGL)=404.810 | | E(IMPR)=86.311 E(VDW )=21.460 E(CDIH)=32.837 E(NOE )=13.958 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1685.809 E(kin)=805.588 temperature=1004.685 | | Etotal =880.221 grad(E)=96.542 E(BOND)=278.629 E(ANGL)=413.864 | | E(IMPR)=118.888 E(VDW )=21.883 E(CDIH)=33.212 E(NOE )=13.744 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1696.791 E(kin)=776.336 temperature=968.203 | | Etotal =920.456 grad(E)=97.620 E(BOND)=309.484 E(ANGL)=411.606 | | E(IMPR)=130.522 E(VDW )=19.690 E(CDIH)=30.902 E(NOE )=18.253 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1666.901 E(kin)=815.141 temperature=1016.599 | | Etotal =851.760 grad(E)=96.471 E(BOND)=290.202 E(ANGL)=383.665 | | E(IMPR)=101.256 E(VDW )=18.976 E(CDIH)=32.961 E(NOE )=24.699 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1692.523 E(kin)=797.134 temperature=994.141 | | Etotal =895.389 grad(E)=96.607 E(BOND)=292.938 E(ANGL)=420.071 | | E(IMPR)=105.305 E(VDW )=17.191 E(CDIH)=32.700 E(NOE )=27.185 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1673.959 E(kin)=772.171 temperature=963.009 | | Etotal =901.788 grad(E)=96.397 E(BOND)=305.332 E(ANGL)=406.157 | | E(IMPR)=122.678 E(VDW )=16.070 E(CDIH)=34.882 E(NOE )=16.669 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1672.232 E(kin)=809.118 temperature=1009.088 | | Etotal =863.113 grad(E)=95.132 E(BOND)=233.343 E(ANGL)=459.538 | | E(IMPR)=100.094 E(VDW )=16.281 E(CDIH)=34.164 E(NOE )=19.693 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1666.918 E(kin)=787.064 temperature=981.583 | | Etotal =879.853 grad(E)=93.363 E(BOND)=303.832 E(ANGL)=401.082 | | E(IMPR)=107.895 E(VDW )=17.290 E(CDIH)=26.469 E(NOE )=23.285 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1666.809 E(kin)=828.855 temperature=1033.702 | | Etotal =837.953 grad(E)=89.337 E(BOND)=274.815 E(ANGL)=396.129 | | E(IMPR)=92.993 E(VDW )=17.832 E(CDIH)=30.552 E(NOE )=25.632 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1644.278 E(kin)=842.083 temperature=1050.199 | | Etotal =802.195 grad(E)=91.115 E(BOND)=268.796 E(ANGL)=384.652 | | E(IMPR)=90.194 E(VDW )=16.303 E(CDIH)=28.548 E(NOE )=13.702 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1694.000 E(kin)=771.314 temperature=961.940 | | Etotal =922.686 grad(E)=98.383 E(BOND)=298.476 E(ANGL)=446.489 | | E(IMPR)=114.766 E(VDW )=14.612 E(CDIH)=27.039 E(NOE )=21.305 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1648.292 E(kin)=772.620 temperature=963.569 | | Etotal =875.672 grad(E)=96.535 E(BOND)=286.107 E(ANGL)=425.908 | | E(IMPR)=97.339 E(VDW )=15.578 E(CDIH)=28.826 E(NOE )=21.913 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1680.043 E(kin)=791.874 temperature=987.581 | | Etotal =888.169 grad(E)=95.818 E(BOND)=314.234 E(ANGL)=411.922 | | E(IMPR)=105.126 E(VDW )=15.055 E(CDIH)=28.870 E(NOE )=12.962 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1650.241 E(kin)=831.250 temperature=1036.690 | | Etotal =818.990 grad(E)=93.518 E(BOND)=303.891 E(ANGL)=369.870 | | E(IMPR)=85.095 E(VDW )=15.714 E(CDIH)=30.756 E(NOE )=13.664 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1689.928 E(kin)=789.049 temperature=984.058 | | Etotal =900.879 grad(E)=96.527 E(BOND)=294.742 E(ANGL)=421.819 | | E(IMPR)=102.025 E(VDW )=14.431 E(CDIH)=42.634 E(NOE )=25.229 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1664.848 E(kin)=792.616 temperature=988.507 | | Etotal =872.231 grad(E)=99.560 E(BOND)=292.793 E(ANGL)=415.099 | | E(IMPR)=95.691 E(VDW )=15.197 E(CDIH)=32.219 E(NOE )=21.232 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1710.299 E(kin)=846.753 temperature=1056.023 | | Etotal =863.546 grad(E)=100.990 E(BOND)=268.547 E(ANGL)=387.281 | | E(IMPR)=131.342 E(VDW )=14.693 E(CDIH)=31.426 E(NOE )=30.258 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1685.581 E(kin)=851.262 temperature=1061.646 | | Etotal =834.319 grad(E)=95.885 E(BOND)=250.631 E(ANGL)=383.746 | | E(IMPR)=126.741 E(VDW )=14.504 E(CDIH)=30.594 E(NOE )=28.103 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1683.483 E(kin)=821.871 temperature=1024.992 | | Etotal =861.613 grad(E)=96.139 E(BOND)=290.778 E(ANGL)=383.984 | | E(IMPR)=113.257 E(VDW )=14.735 E(CDIH)=28.899 E(NOE )=29.960 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1676.607 E(kin)=798.616 temperature=995.989 | | Etotal =877.991 grad(E)=100.212 E(BOND)=304.563 E(ANGL)=408.886 | | E(IMPR)=106.974 E(VDW )=15.042 E(CDIH)=29.321 E(NOE )=13.205 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1688.237 E(kin)=817.257 temperature=1019.237 | | Etotal =870.980 grad(E)=99.966 E(BOND)=283.686 E(ANGL)=423.405 | | E(IMPR)=84.060 E(VDW )=15.802 E(CDIH)=31.837 E(NOE )=32.191 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1686.053 E(kin)=757.076 temperature=944.183 | | Etotal =928.978 grad(E)=99.627 E(BOND)=353.481 E(ANGL)=403.734 | | E(IMPR)=100.236 E(VDW )=16.197 E(CDIH)=29.417 E(NOE )=25.913 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1692.998 E(kin)=785.841 temperature=980.058 | | Etotal =907.156 grad(E)=104.145 E(BOND)=266.974 E(ANGL)=463.959 | | E(IMPR)=116.613 E(VDW )=16.375 E(CDIH)=28.493 E(NOE )=14.743 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1676.987 E(kin)=805.996 temperature=1005.193 | | Etotal =870.991 grad(E)=98.658 E(BOND)=289.144 E(ANGL)=412.044 | | E(IMPR)=96.611 E(VDW )=17.645 E(CDIH)=37.683 E(NOE )=17.864 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1672.150 E(kin)=822.613 temperature=1025.918 | | Etotal =849.537 grad(E)=95.737 E(BOND)=299.967 E(ANGL)=369.921 | | E(IMPR)=103.826 E(VDW )=20.609 E(CDIH)=41.628 E(NOE )=13.585 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1689.894 E(kin)=799.151 temperature=996.657 | | Etotal =890.744 grad(E)=100.364 E(BOND)=289.803 E(ANGL)=428.344 | | E(IMPR)=95.209 E(VDW )=22.132 E(CDIH)=40.059 E(NOE )=15.197 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1682.004 E(kin)=780.166 temperature=972.980 | | Etotal =901.838 grad(E)=101.813 E(BOND)=318.477 E(ANGL)=405.045 | | E(IMPR)=108.323 E(VDW )=21.757 E(CDIH)=37.464 E(NOE )=10.773 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1668.428 E(kin)=812.453 temperature=1013.247 | | Etotal =855.975 grad(E)=91.297 E(BOND)=249.411 E(ANGL)=425.488 | | E(IMPR)=108.809 E(VDW )=22.019 E(CDIH)=33.411 E(NOE )=16.837 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1685.471 E(kin)=786.843 temperature=981.307 | | Etotal =898.628 grad(E)=100.560 E(BOND)=287.117 E(ANGL)=436.319 | | E(IMPR)=107.376 E(VDW )=20.868 E(CDIH)=31.625 E(NOE )=15.323 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1693.977 E(kin)=801.369 temperature=999.423 | | Etotal =892.608 grad(E)=100.981 E(BOND)=271.267 E(ANGL)=426.975 | | E(IMPR)=121.189 E(VDW )=20.055 E(CDIH)=26.236 E(NOE )=26.887 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1675.828 E(kin)=823.412 temperature=1026.914 | | Etotal =852.416 grad(E)=98.006 E(BOND)=302.097 E(ANGL)=383.882 | | E(IMPR)=96.663 E(VDW )=19.425 E(CDIH)=25.990 E(NOE )=24.359 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1690.621 E(kin)=819.716 temperature=1022.304 | | Etotal =870.905 grad(E)=98.746 E(BOND)=317.936 E(ANGL)=371.488 | | E(IMPR)=109.362 E(VDW )=19.071 E(CDIH)=35.119 E(NOE )=17.928 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1708.326 E(kin)=754.883 temperature=941.448 | | Etotal =953.444 grad(E)=107.422 E(BOND)=264.966 E(ANGL)=486.119 | | E(IMPR)=129.596 E(VDW )=17.509 E(CDIH)=33.645 E(NOE )=21.608 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1676.294 E(kin)=807.961 temperature=1007.644 | | Etotal =868.333 grad(E)=100.654 E(BOND)=303.683 E(ANGL)=386.244 | | E(IMPR)=116.410 E(VDW )=15.777 E(CDIH)=28.411 E(NOE )=17.808 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1662.240 E(kin)=810.571 temperature=1010.899 | | Etotal =851.669 grad(E)=95.248 E(BOND)=306.244 E(ANGL)=388.261 | | E(IMPR)=96.388 E(VDW )=15.032 E(CDIH)=29.313 E(NOE )=16.431 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1706.059 E(kin)=756.843 temperature=943.892 | | Etotal =949.216 grad(E)=105.339 E(BOND)=323.590 E(ANGL)=412.347 | | E(IMPR)=130.869 E(VDW )=14.672 E(CDIH)=38.115 E(NOE )=29.625 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1710.691 E(kin)=862.437 temperature=1075.584 | | Etotal =848.254 grad(E)=96.494 E(BOND)=248.420 E(ANGL)=410.349 | | E(IMPR)=110.587 E(VDW )=15.490 E(CDIH)=33.632 E(NOE )=29.777 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1710.037 E(kin)=797.255 temperature=994.293 | | Etotal =912.782 grad(E)=102.400 E(BOND)=283.576 E(ANGL)=437.013 | | E(IMPR)=114.076 E(VDW )=14.512 E(CDIH)=36.379 E(NOE )=27.226 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1725.483 E(kin)=801.304 temperature=999.342 | | Etotal =924.179 grad(E)=100.467 E(BOND)=273.278 E(ANGL)=471.884 | | E(IMPR)=118.999 E(VDW )=12.913 E(CDIH)=27.569 E(NOE )=19.537 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1689.520 E(kin)=847.884 temperature=1057.435 | | Etotal =841.635 grad(E)=100.200 E(BOND)=283.245 E(ANGL)=394.032 | | E(IMPR)=95.440 E(VDW )=13.102 E(CDIH)=29.515 E(NOE )=26.302 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1707.228 E(kin)=809.696 temperature=1009.808 | | Etotal =897.533 grad(E)=99.231 E(BOND)=296.654 E(ANGL)=424.814 | | E(IMPR)=103.299 E(VDW )=12.001 E(CDIH)=33.273 E(NOE )=27.491 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1701.989 E(kin)=840.769 temperature=1048.561 | | Etotal =861.220 grad(E)=98.324 E(BOND)=277.391 E(ANGL)=413.244 | | E(IMPR)=108.409 E(VDW )=11.680 E(CDIH)=35.453 E(NOE )=15.043 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1695.888 E(kin)=837.622 temperature=1044.636 | | Etotal =858.266 grad(E)=97.687 E(BOND)=297.100 E(ANGL)=392.551 | | E(IMPR)=104.244 E(VDW )=11.507 E(CDIH)=33.613 E(NOE )=19.252 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1670.211 E(kin)=819.628 temperature=1022.194 | | Etotal =850.583 grad(E)=98.246 E(BOND)=282.306 E(ANGL)=395.403 | | E(IMPR)=103.118 E(VDW )=11.848 E(CDIH)=27.138 E(NOE )=30.769 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1713.226 E(kin)=820.254 temperature=1022.976 | | Etotal =892.971 grad(E)=103.295 E(BOND)=278.780 E(ANGL)=417.701 | | E(IMPR)=124.710 E(VDW )=12.598 E(CDIH)=32.594 E(NOE )=26.588 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1683.636 E(kin)=812.834 temperature=1013.722 | | Etotal =870.802 grad(E)=100.295 E(BOND)=273.594 E(ANGL)=384.568 | | E(IMPR)=143.211 E(VDW )=13.256 E(CDIH)=25.984 E(NOE )=30.189 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1689.033 E(kin)=798.633 temperature=996.010 | | Etotal =890.401 grad(E)=102.364 E(BOND)=274.623 E(ANGL)=436.738 | | E(IMPR)=113.947 E(VDW )=14.136 E(CDIH)=27.535 E(NOE )=23.422 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1695.130 E(kin)=801.938 temperature=1000.133 | | Etotal =893.191 grad(E)=102.860 E(BOND)=295.665 E(ANGL)=399.291 | | E(IMPR)=131.054 E(VDW )=15.165 E(CDIH)=32.753 E(NOE )=19.262 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1697.121 E(kin)=778.144 temperature=970.458 | | Etotal =918.978 grad(E)=100.253 E(BOND)=321.621 E(ANGL)=398.266 | | E(IMPR)=126.894 E(VDW )=15.028 E(CDIH)=35.574 E(NOE )=21.595 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1729.980 E(kin)=775.017 temperature=966.559 | | Etotal =954.962 grad(E)=108.004 E(BOND)=319.485 E(ANGL)=436.524 | | E(IMPR)=116.646 E(VDW )=16.825 E(CDIH)=36.434 E(NOE )=29.048 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1671.861 E(kin)=781.946 temperature=975.200 | | Etotal =889.915 grad(E)=98.965 E(BOND)=282.084 E(ANGL)=424.766 | | E(IMPR)=115.190 E(VDW )=18.583 E(CDIH)=29.795 E(NOE )=19.496 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1708.351 E(kin)=759.123 temperature=946.736 | | Etotal =949.228 grad(E)=107.517 E(BOND)=348.574 E(ANGL)=404.063 | | E(IMPR)=130.989 E(VDW )=19.827 E(CDIH)=29.728 E(NOE )=16.048 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1697.098 E(kin)=789.311 temperature=984.385 | | Etotal =907.786 grad(E)=101.856 E(BOND)=312.403 E(ANGL)=386.254 | | E(IMPR)=131.874 E(VDW )=21.841 E(CDIH)=31.152 E(NOE )=24.262 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1726.391 E(kin)=827.349 temperature=1031.824 | | Etotal =899.041 grad(E)=103.450 E(BOND)=313.335 E(ANGL)=410.913 | | E(IMPR)=100.908 E(VDW )=21.793 E(CDIH)=36.410 E(NOE )=15.683 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1704.317 E(kin)=820.280 temperature=1023.008 | | Etotal =884.037 grad(E)=101.205 E(BOND)=311.936 E(ANGL)=400.552 | | E(IMPR)=98.083 E(VDW )=21.603 E(CDIH)=38.025 E(NOE )=13.837 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1696.164 E(kin)=778.634 temperature=971.069 | | Etotal =917.530 grad(E)=101.343 E(BOND)=271.509 E(ANGL)=451.094 | | E(IMPR)=116.354 E(VDW )=20.838 E(CDIH)=41.690 E(NOE )=16.046 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1721.245 E(kin)=810.103 temperature=1010.316 | | Etotal =911.142 grad(E)=102.108 E(BOND)=281.464 E(ANGL)=437.960 | | E(IMPR)=116.784 E(VDW )=20.677 E(CDIH)=41.568 E(NOE )=12.689 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1729.295 E(kin)=753.692 temperature=939.964 | | Etotal =975.603 grad(E)=110.780 E(BOND)=297.817 E(ANGL)=442.271 | | E(IMPR)=155.416 E(VDW )=20.135 E(CDIH)=46.462 E(NOE )=13.502 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1725.467 E(kin)=835.236 temperature=1041.660 | | Etotal =890.232 grad(E)=103.038 E(BOND)=290.108 E(ANGL)=371.233 | | E(IMPR)=136.924 E(VDW )=20.735 E(CDIH)=43.701 E(NOE )=27.530 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1754.127 E(kin)=807.442 temperature=1006.996 | | Etotal =946.685 grad(E)=106.964 E(BOND)=347.185 E(ANGL)=388.481 | | E(IMPR)=106.980 E(VDW )=20.648 E(CDIH)=53.987 E(NOE )=29.405 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1737.188 E(kin)=809.225 temperature=1009.220 | | Etotal =927.963 grad(E)=103.072 E(BOND)=289.035 E(ANGL)=424.322 | | E(IMPR)=115.785 E(VDW )=21.394 E(CDIH)=56.367 E(NOE )=21.060 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1720.346 E(kin)=811.020 temperature=1011.460 | | Etotal =909.326 grad(E)=98.192 E(BOND)=289.909 E(ANGL)=418.004 | | E(IMPR)=122.766 E(VDW )=20.329 E(CDIH)=43.684 E(NOE )=14.634 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1699.804 E(kin)=836.124 temperature=1042.768 | | Etotal =863.680 grad(E)=100.449 E(BOND)=304.522 E(ANGL)=363.962 | | E(IMPR)=117.192 E(VDW )=18.686 E(CDIH)=37.997 E(NOE )=21.321 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1660.286 E(kin)=793.391 temperature=989.473 | | Etotal =866.896 grad(E)=97.343 E(BOND)=278.091 E(ANGL)=401.889 | | E(IMPR)=115.105 E(VDW )=17.405 E(CDIH)=33.447 E(NOE )=20.959 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1676.045 E(kin)=832.226 temperature=1037.906 | | Etotal =843.819 grad(E)=98.968 E(BOND)=289.036 E(ANGL)=396.467 | | E(IMPR)=101.300 E(VDW )=16.713 E(CDIH)=30.225 E(NOE )=10.079 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1671.711 E(kin)=833.015 temperature=1038.890 | | Etotal =838.697 grad(E)=97.295 E(BOND)=277.235 E(ANGL)=378.877 | | E(IMPR)=110.625 E(VDW )=15.932 E(CDIH)=33.454 E(NOE )=22.574 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1668.608 E(kin)=825.664 temperature=1029.722 | | Etotal =842.944 grad(E)=97.181 E(BOND)=268.211 E(ANGL)=411.458 | | E(IMPR)=93.709 E(VDW )=15.034 E(CDIH)=36.552 E(NOE )=17.980 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1663.854 E(kin)=833.405 temperature=1039.376 | | Etotal =830.449 grad(E)=94.186 E(BOND)=289.228 E(ANGL)=385.241 | | E(IMPR)=96.930 E(VDW )=13.481 E(CDIH)=30.436 E(NOE )=15.134 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2864.947 E(kin)=820.532 temperature=1023.322 | | Etotal =2044.415 grad(E)=114.550 E(BOND)=270.922 E(ANGL)=419.706 | | E(IMPR)=112.158 E(VDW )=7.874 E(CDIH)=1215.437 E(NOE )=18.318 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1516.193 E(kin)=777.963 temperature=970.232 | | Etotal =738.231 grad(E)=71.803 E(BOND)=188.621 E(ANGL)=322.258 | | E(IMPR)=101.489 E(VDW )=11.657 E(CDIH)=53.181 E(NOE )=61.025 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02130 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1520.062 E(kin)=777.963 temperature=970.232 | | Etotal =742.099 grad(E)=71.806 E(BOND)=188.621 E(ANGL)=322.258 | | E(IMPR)=101.489 E(VDW )=15.526 E(CDIH)=53.181 E(NOE )=61.025 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1550.398 E(kin)=721.987 temperature=900.422 | | Etotal =828.412 grad(E)=78.264 E(BOND)=211.439 E(ANGL)=401.092 | | E(IMPR)=73.356 E(VDW )=12.026 E(CDIH)=32.197 E(NOE )=98.301 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00047 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1554.293 E(kin)=721.987 temperature=900.422 | | Etotal =832.306 grad(E)=78.266 E(BOND)=211.439 E(ANGL)=401.092 | | E(IMPR)=73.356 E(VDW )=15.920 E(CDIH)=32.197 E(NOE )=98.301 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1534.640 E(kin)=711.213 temperature=886.986 | | Etotal =823.427 grad(E)=78.034 E(BOND)=205.849 E(ANGL)=356.332 | | E(IMPR)=89.565 E(VDW )=46.309 E(CDIH)=60.836 E(NOE )=64.536 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04351 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1551.778 E(kin)=711.213 temperature=886.986 | | Etotal =840.564 grad(E)=78.040 E(BOND)=205.849 E(ANGL)=356.332 | | E(IMPR)=89.565 E(VDW )=63.447 E(CDIH)=60.836 E(NOE )=64.536 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1384.302 E(kin)=642.315 temperature=801.059 | | Etotal =741.988 grad(E)=77.313 E(BOND)=205.812 E(ANGL)=313.780 | | E(IMPR)=78.655 E(VDW )=14.031 E(CDIH)=27.646 E(NOE )=102.064 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00132 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1388.555 E(kin)=642.315 temperature=801.059 | | Etotal =746.240 grad(E)=77.314 E(BOND)=205.812 E(ANGL)=313.780 | | E(IMPR)=78.655 E(VDW )=18.283 E(CDIH)=27.646 E(NOE )=102.064 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1273.288 E(kin)=585.553 temperature=730.270 | | Etotal =687.735 grad(E)=74.979 E(BOND)=209.633 E(ANGL)=304.353 | | E(IMPR)=58.341 E(VDW )=20.098 E(CDIH)=22.084 E(NOE )=73.225 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973693 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1279.349 E(kin)=585.553 temperature=730.270 | | Etotal =693.796 grad(E)=74.976 E(BOND)=209.633 E(ANGL)=304.353 | | E(IMPR)=58.341 E(VDW )=26.159 E(CDIH)=22.084 E(NOE )=73.225 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1194.132 E(kin)=552.613 temperature=689.188 | | Etotal =641.520 grad(E)=72.017 E(BOND)=163.884 E(ANGL)=297.091 | | E(IMPR)=82.550 E(VDW )=22.187 E(CDIH)=20.415 E(NOE )=55.393 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984554 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1200.315 E(kin)=552.613 temperature=689.188 | | Etotal =647.702 grad(E)=72.027 E(BOND)=163.884 E(ANGL)=297.091 | | E(IMPR)=82.550 E(VDW )=28.369 E(CDIH)=20.415 E(NOE )=55.393 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1131.823 E(kin)=514.001 temperature=641.033 | | Etotal =617.823 grad(E)=69.088 E(BOND)=157.100 E(ANGL)=266.563 | | E(IMPR)=63.376 E(VDW )=43.736 E(CDIH)=35.572 E(NOE )=51.474 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986205 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1145.881 E(kin)=514.001 temperature=641.033 | | Etotal =631.880 grad(E)=69.110 E(BOND)=157.100 E(ANGL)=266.563 | | E(IMPR)=63.376 E(VDW )=57.794 E(CDIH)=35.572 E(NOE )=51.474 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1078.522 E(kin)=476.192 temperature=593.880 | | Etotal =602.331 grad(E)=70.286 E(BOND)=173.707 E(ANGL)=253.196 | | E(IMPR)=63.651 E(VDW )=27.403 E(CDIH)=31.138 E(NOE )=53.235 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989800 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1085.551 E(kin)=476.192 temperature=593.880 | | Etotal =609.360 grad(E)=70.289 E(BOND)=173.707 E(ANGL)=253.196 | | E(IMPR)=63.651 E(VDW )=34.432 E(CDIH)=31.138 E(NOE )=53.235 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1002.208 E(kin)=440.080 temperature=548.843 | | Etotal =562.128 grad(E)=67.596 E(BOND)=168.825 E(ANGL)=233.113 | | E(IMPR)=52.095 E(VDW )=40.847 E(CDIH)=29.255 E(NOE )=37.993 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997897 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1013.156 E(kin)=440.080 temperature=548.843 | | Etotal =573.076 grad(E)=67.612 E(BOND)=168.825 E(ANGL)=233.113 | | E(IMPR)=52.095 E(VDW )=51.796 E(CDIH)=29.255 E(NOE )=37.993 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=919.913 E(kin)=426.115 temperature=531.427 | | Etotal =493.798 grad(E)=64.476 E(BOND)=136.170 E(ANGL)=205.383 | | E(IMPR)=53.885 E(VDW )=32.733 E(CDIH)=23.264 E(NOE )=42.362 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06285 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=928.171 E(kin)=426.115 temperature=531.427 | | Etotal =502.056 grad(E)=64.495 E(BOND)=136.170 E(ANGL)=205.383 | | E(IMPR)=53.885 E(VDW )=40.991 E(CDIH)=23.264 E(NOE )=42.362 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=843.324 E(kin)=353.964 temperature=441.445 | | Etotal =489.360 grad(E)=61.479 E(BOND)=119.742 E(ANGL)=212.092 | | E(IMPR)=48.008 E(VDW )=40.225 E(CDIH)=24.280 E(NOE )=45.013 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980988 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=853.396 E(kin)=353.964 temperature=441.445 | | Etotal =499.432 grad(E)=61.496 E(BOND)=119.742 E(ANGL)=212.092 | | E(IMPR)=48.008 E(VDW )=50.297 E(CDIH)=24.280 E(NOE )=45.013 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=754.362 E(kin)=327.576 temperature=408.534 | | Etotal =426.786 grad(E)=61.509 E(BOND)=112.032 E(ANGL)=167.714 | | E(IMPR)=46.437 E(VDW )=34.028 E(CDIH)=11.801 E(NOE )=54.775 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02134 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=761.434 E(kin)=327.576 temperature=408.534 | | Etotal =433.859 grad(E)=61.536 E(BOND)=112.032 E(ANGL)=167.714 | | E(IMPR)=46.437 E(VDW )=41.100 E(CDIH)=11.801 E(NOE )=54.775 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=685.640 E(kin)=278.408 temperature=347.215 | | Etotal =407.232 grad(E)=55.990 E(BOND)=102.838 E(ANGL)=163.091 | | E(IMPR)=39.268 E(VDW )=25.650 E(CDIH)=13.598 E(NOE )=62.788 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992042 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=688.612 E(kin)=278.408 temperature=347.215 | | Etotal =410.205 grad(E)=56.009 E(BOND)=102.838 E(ANGL)=163.091 | | E(IMPR)=39.268 E(VDW )=28.622 E(CDIH)=13.598 E(NOE )=62.788 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=606.866 E(kin)=240.454 temperature=299.881 | | Etotal =366.412 grad(E)=54.336 E(BOND)=95.068 E(ANGL)=127.502 | | E(IMPR)=44.124 E(VDW )=18.959 E(CDIH)=16.355 E(NOE )=64.404 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999603 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=608.553 E(kin)=240.454 temperature=299.881 | | Etotal =368.099 grad(E)=54.345 E(BOND)=95.068 E(ANGL)=127.502 | | E(IMPR)=44.124 E(VDW )=20.646 E(CDIH)=16.355 E(NOE )=64.404 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=512.321 E(kin)=201.924 temperature=251.829 | | Etotal =310.397 grad(E)=48.992 E(BOND)=79.548 E(ANGL)=106.402 | | E(IMPR)=28.119 E(VDW )=22.516 E(CDIH)=17.546 E(NOE )=56.266 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00731 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=515.103 E(kin)=201.924 temperature=251.829 | | Etotal =313.179 grad(E)=49.045 E(BOND)=79.548 E(ANGL)=106.402 | | E(IMPR)=28.119 E(VDW )=25.298 E(CDIH)=17.546 E(NOE )=56.266 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=424.010 E(kin)=164.783 temperature=205.508 | | Etotal =259.227 grad(E)=44.873 E(BOND)=49.263 E(ANGL)=100.510 | | E(IMPR)=23.298 E(VDW )=15.074 E(CDIH)=6.875 E(NOE )=64.207 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02754 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=424.412 E(kin)=164.783 temperature=205.508 | | Etotal =259.629 grad(E)=44.900 E(BOND)=49.263 E(ANGL)=100.510 | | E(IMPR)=23.298 E(VDW )=15.477 E(CDIH)=6.875 E(NOE )=64.207 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=348.469 E(kin)=125.709 temperature=156.777 | | Etotal =222.760 grad(E)=40.962 E(BOND)=40.902 E(ANGL)=78.802 | | E(IMPR)=16.805 E(VDW )=8.162 E(CDIH)=12.384 E(NOE )=65.706 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04518 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=347.260 E(kin)=125.709 temperature=156.777 | | Etotal =221.551 grad(E)=40.942 E(BOND)=40.902 E(ANGL)=78.802 | | E(IMPR)=16.805 E(VDW )=6.953 E(CDIH)=12.384 E(NOE )=65.706 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.419 E(kin)=78.939 temperature=98.448 | | Etotal =183.480 grad(E)=32.798 E(BOND)=29.508 E(ANGL)=63.973 | | E(IMPR)=13.760 E(VDW )=3.755 E(CDIH)=10.131 E(NOE )=62.353 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984478 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =134.606 grad(E)=3.185 E(BOND)=5.241 E(ANGL)=22.391 | | E(IMPR)=4.876 E(VDW )=30.020 E(CDIH)=9.802 E(NOE )=62.276 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =128.824 grad(E)=1.918 E(BOND)=4.367 E(ANGL)=21.108 | | E(IMPR)=4.027 E(VDW )=26.377 E(CDIH)=9.498 E(NOE )=63.447 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =125.255 grad(E)=1.847 E(BOND)=5.215 E(ANGL)=21.379 | | E(IMPR)=3.729 E(VDW )=22.981 E(CDIH)=9.809 E(NOE )=62.143 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =122.694 grad(E)=1.450 E(BOND)=4.847 E(ANGL)=20.880 | | E(IMPR)=3.557 E(VDW )=21.998 E(CDIH)=10.229 E(NOE )=61.182 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =121.339 grad(E)=1.275 E(BOND)=4.493 E(ANGL)=20.226 | | E(IMPR)=3.433 E(VDW )=21.427 E(CDIH)=9.821 E(NOE )=61.938 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =119.829 grad(E)=1.091 E(BOND)=4.312 E(ANGL)=19.467 | | E(IMPR)=3.453 E(VDW )=21.156 E(CDIH)=9.343 E(NOE )=62.098 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =118.394 grad(E)=1.216 E(BOND)=4.320 E(ANGL)=19.078 | | E(IMPR)=3.536 E(VDW )=20.281 E(CDIH)=9.580 E(NOE )=61.598 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =117.187 grad(E)=0.943 E(BOND)=4.565 E(ANGL)=19.111 | | E(IMPR)=3.372 E(VDW )=19.627 E(CDIH)=9.789 E(NOE )=60.723 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =116.231 grad(E)=1.178 E(BOND)=4.267 E(ANGL)=19.031 | | E(IMPR)=3.228 E(VDW )=19.295 E(CDIH)=9.814 E(NOE )=60.596 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =115.102 grad(E)=1.053 E(BOND)=3.897 E(ANGL)=18.901 | | E(IMPR)=3.263 E(VDW )=18.536 E(CDIH)=10.244 E(NOE )=60.259 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =114.350 grad(E)=0.938 E(BOND)=3.829 E(ANGL)=19.045 | | E(IMPR)=3.259 E(VDW )=18.343 E(CDIH)=10.226 E(NOE )=59.648 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =113.679 grad(E)=0.700 E(BOND)=3.827 E(ANGL)=19.371 | | E(IMPR)=3.342 E(VDW )=17.452 E(CDIH)=9.653 E(NOE )=60.034 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =113.147 grad(E)=0.797 E(BOND)=3.490 E(ANGL)=19.201 | | E(IMPR)=3.313 E(VDW )=17.256 E(CDIH)=9.607 E(NOE )=60.280 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =112.764 grad(E)=0.838 E(BOND)=3.520 E(ANGL)=19.166 | | E(IMPR)=3.316 E(VDW )=17.208 E(CDIH)=10.074 E(NOE )=59.481 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =112.503 grad(E)=0.614 E(BOND)=3.599 E(ANGL)=19.092 | | E(IMPR)=3.401 E(VDW )=17.272 E(CDIH)=10.172 E(NOE )=58.967 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =112.035 grad(E)=0.999 E(BOND)=3.727 E(ANGL)=18.771 | | E(IMPR)=3.447 E(VDW )=17.148 E(CDIH)=10.019 E(NOE )=58.923 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.653 grad(E)=0.563 E(BOND)=3.856 E(ANGL)=18.817 | | E(IMPR)=3.458 E(VDW )=16.878 E(CDIH)=9.968 E(NOE )=58.677 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =111.375 grad(E)=0.596 E(BOND)=3.651 E(ANGL)=18.870 | | E(IMPR)=3.377 E(VDW )=16.651 E(CDIH)=10.207 E(NOE )=58.619 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =111.170 grad(E)=0.479 E(BOND)=3.699 E(ANGL)=18.938 | | E(IMPR)=3.280 E(VDW )=16.513 E(CDIH)=10.258 E(NOE )=58.482 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =111.017 grad(E)=0.324 E(BOND)=3.807 E(ANGL)=18.856 | | E(IMPR)=3.329 E(VDW )=16.269 E(CDIH)=10.268 E(NOE )=58.489 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =110.884 grad(E)=0.448 E(BOND)=3.756 E(ANGL)=18.653 | | E(IMPR)=3.331 E(VDW )=16.227 E(CDIH)=10.229 E(NOE )=58.688 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =110.757 grad(E)=0.370 E(BOND)=3.732 E(ANGL)=18.577 | | E(IMPR)=3.305 E(VDW )=16.345 E(CDIH)=10.213 E(NOE )=58.586 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.643 grad(E)=0.400 E(BOND)=3.690 E(ANGL)=18.493 | | E(IMPR)=3.308 E(VDW )=16.395 E(CDIH)=10.270 E(NOE )=58.488 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.497 grad(E)=0.354 E(BOND)=3.654 E(ANGL)=18.442 | | E(IMPR)=3.330 E(VDW )=16.184 E(CDIH)=10.389 E(NOE )=58.498 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.362 grad(E)=0.472 E(BOND)=3.600 E(ANGL)=18.363 | | E(IMPR)=3.325 E(VDW )=16.259 E(CDIH)=10.250 E(NOE )=58.566 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =110.105 grad(E)=0.496 E(BOND)=3.638 E(ANGL)=18.440 | | E(IMPR)=3.273 E(VDW )=15.941 E(CDIH)=10.204 E(NOE )=58.608 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =109.820 grad(E)=0.654 E(BOND)=3.704 E(ANGL)=18.580 | | E(IMPR)=3.348 E(VDW )=15.802 E(CDIH)=10.526 E(NOE )=57.861 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =109.566 grad(E)=0.487 E(BOND)=3.645 E(ANGL)=18.610 | | E(IMPR)=3.366 E(VDW )=15.749 E(CDIH)=10.682 E(NOE )=57.513 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =109.443 grad(E)=0.417 E(BOND)=3.591 E(ANGL)=18.481 | | E(IMPR)=3.390 E(VDW )=15.749 E(CDIH)=10.760 E(NOE )=57.472 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.275 grad(E)=0.472 E(BOND)=3.643 E(ANGL)=18.463 | | E(IMPR)=3.335 E(VDW )=15.714 E(CDIH)=10.680 E(NOE )=57.439 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =109.151 grad(E)=0.394 E(BOND)=3.638 E(ANGL)=18.345 | | E(IMPR)=3.378 E(VDW )=15.707 E(CDIH)=10.650 E(NOE )=57.433 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =109.057 grad(E)=0.213 E(BOND)=3.664 E(ANGL)=18.421 | | E(IMPR)=3.340 E(VDW )=15.712 E(CDIH)=10.826 E(NOE )=57.094 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =109.023 grad(E)=0.243 E(BOND)=3.677 E(ANGL)=18.420 | | E(IMPR)=3.341 E(VDW )=15.652 E(CDIH)=10.925 E(NOE )=57.008 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =108.943 grad(E)=0.335 E(BOND)=3.725 E(ANGL)=18.542 | | E(IMPR)=3.293 E(VDW )=15.590 E(CDIH)=10.821 E(NOE )=56.971 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =108.847 grad(E)=0.300 E(BOND)=3.661 E(ANGL)=18.443 | | E(IMPR)=3.278 E(VDW )=15.524 E(CDIH)=10.869 E(NOE )=57.071 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =108.749 grad(E)=0.224 E(BOND)=3.603 E(ANGL)=18.424 | | E(IMPR)=3.280 E(VDW )=15.532 E(CDIH)=11.087 E(NOE )=56.823 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =108.686 grad(E)=0.244 E(BOND)=3.602 E(ANGL)=18.444 | | E(IMPR)=3.279 E(VDW )=15.566 E(CDIH)=11.058 E(NOE )=56.738 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =108.656 grad(E)=0.173 E(BOND)=3.591 E(ANGL)=18.430 | | E(IMPR)=3.256 E(VDW )=15.563 E(CDIH)=10.970 E(NOE )=56.846 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0001 ----------------------- | Etotal =108.630 grad(E)=0.173 E(BOND)=3.616 E(ANGL)=18.402 | | E(IMPR)=3.272 E(VDW )=15.540 E(CDIH)=10.951 E(NOE )=56.849 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =108.597 grad(E)=0.214 E(BOND)=3.634 E(ANGL)=18.424 | | E(IMPR)=3.267 E(VDW )=15.550 E(CDIH)=11.058 E(NOE )=56.665 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.079 E(NOE)= 41.439 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.832218E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.526 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.539 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.129 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.633 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.750 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.75003 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.365500E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.494 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.493838 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.387 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.387308 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_76.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_76.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 77.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.161363455E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.10184 -0.32794 0.24667 ang. mom. [amu A/ps] : -26030.33112 32807.87823 33551.32653 kin. ener. [Kcal/mol] : 5.74657 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1571.181 E(kin)=791.652 temperature=987.305 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1970.017 E(kin)=812.904 temperature=1013.808 | | Etotal =1157.113 grad(E)=60.270 E(BOND)=232.220 E(ANGL)=355.865 | | E(IMPR)=101.146 E(VDW )=11.804 E(CDIH)=149.808 E(NOE )=306.269 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1910.664 E(kin)=792.431 temperature=988.276 | | Etotal =1118.233 grad(E)=58.792 E(BOND)=248.077 E(ANGL)=372.598 | | E(IMPR)=116.711 E(VDW )=14.969 E(CDIH)=110.168 E(NOE )=255.710 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1849.838 E(kin)=843.170 temperature=1051.555 | | Etotal =1006.669 grad(E)=58.148 E(BOND)=197.671 E(ANGL)=388.964 | | E(IMPR)=99.187 E(VDW )=17.640 E(CDIH)=100.785 E(NOE )=202.421 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1830.680 E(kin)=777.769 temperature=969.991 | | Etotal =1052.911 grad(E)=59.399 E(BOND)=220.609 E(ANGL)=430.879 | | E(IMPR)=103.335 E(VDW )=21.767 E(CDIH)=99.484 E(NOE )=176.836 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1806.404 E(kin)=814.563 temperature=1015.878 | | Etotal =991.841 grad(E)=59.628 E(BOND)=247.884 E(ANGL)=369.646 | | E(IMPR)=78.615 E(VDW )=21.006 E(CDIH)=83.404 E(NOE )=191.288 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1728.909 E(kin)=788.677 temperature=983.594 | | Etotal =940.232 grad(E)=56.728 E(BOND)=247.198 E(ANGL)=335.553 | | E(IMPR)=64.956 E(VDW )=21.416 E(CDIH)=83.693 E(NOE )=187.415 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1756.470 E(kin)=786.560 temperature=980.955 | | Etotal =969.910 grad(E)=54.832 E(BOND)=206.586 E(ANGL)=386.595 | | E(IMPR)=103.432 E(VDW )=23.344 E(CDIH)=84.979 E(NOE )=164.974 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1730.043 E(kin)=810.128 temperature=1010.346 | | Etotal =919.915 grad(E)=58.005 E(BOND)=216.439 E(ANGL)=336.175 | | E(IMPR)=103.283 E(VDW )=19.806 E(CDIH)=91.933 E(NOE )=152.279 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1664.494 E(kin)=828.270 temperature=1032.973 | | Etotal =836.224 grad(E)=55.206 E(BOND)=206.595 E(ANGL)=327.274 | | E(IMPR)=75.306 E(VDW )=19.844 E(CDIH)=83.274 E(NOE )=123.932 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1728.080 E(kin)=799.243 temperature=996.771 | | Etotal =928.837 grad(E)=57.308 E(BOND)=190.492 E(ANGL)=367.128 | | E(IMPR)=102.848 E(VDW )=20.730 E(CDIH)=106.725 E(NOE )=140.914 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1760.634 E(kin)=776.944 temperature=968.962 | | Etotal =983.689 grad(E)=59.899 E(BOND)=199.396 E(ANGL)=420.431 | | E(IMPR)=106.391 E(VDW )=21.374 E(CDIH)=112.025 E(NOE )=124.073 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1714.785 E(kin)=809.797 temperature=1009.934 | | Etotal =904.989 grad(E)=57.206 E(BOND)=220.483 E(ANGL)=348.393 | | E(IMPR)=79.713 E(VDW )=22.121 E(CDIH)=117.259 E(NOE )=117.019 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1632.094 E(kin)=812.186 temperature=1012.913 | | Etotal =819.908 grad(E)=53.508 E(BOND)=200.463 E(ANGL)=353.830 | | E(IMPR)=77.120 E(VDW )=21.738 E(CDIH)=83.088 E(NOE )=83.669 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1549.615 E(kin)=762.074 temperature=950.417 | | Etotal =787.540 grad(E)=54.882 E(BOND)=201.216 E(ANGL)=354.771 | | E(IMPR)=90.799 E(VDW )=20.542 E(CDIH)=71.341 E(NOE )=48.871 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1646.680 E(kin)=757.494 temperature=944.704 | | Etotal =889.186 grad(E)=55.940 E(BOND)=200.524 E(ANGL)=416.759 | | E(IMPR)=110.365 E(VDW )=19.233 E(CDIH)=76.472 E(NOE )=65.833 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1610.394 E(kin)=800.106 temperature=997.848 | | Etotal =810.288 grad(E)=56.314 E(BOND)=207.636 E(ANGL)=354.894 | | E(IMPR)=91.583 E(VDW )=16.344 E(CDIH)=71.285 E(NOE )=68.546 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1585.860 E(kin)=813.388 temperature=1014.413 | | Etotal =772.472 grad(E)=51.678 E(BOND)=190.595 E(ANGL)=335.106 | | E(IMPR)=103.499 E(VDW )=18.202 E(CDIH)=81.152 E(NOE )=43.918 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1574.240 E(kin)=796.751 temperature=993.664 | | Etotal =777.489 grad(E)=54.977 E(BOND)=202.005 E(ANGL)=363.582 | | E(IMPR)=72.945 E(VDW )=18.775 E(CDIH)=77.233 E(NOE )=42.949 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1588.484 E(kin)=845.346 temperature=1054.268 | | Etotal =743.139 grad(E)=52.800 E(BOND)=190.694 E(ANGL)=341.597 | | E(IMPR)=93.613 E(VDW )=23.034 E(CDIH)=69.025 E(NOE )=25.176 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1566.155 E(kin)=775.102 temperature=966.664 | | Etotal =791.054 grad(E)=55.830 E(BOND)=211.682 E(ANGL)=360.984 | | E(IMPR)=88.911 E(VDW )=21.828 E(CDIH)=69.340 E(NOE )=38.309 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1557.145 E(kin)=833.941 temperature=1040.045 | | Etotal =723.204 grad(E)=50.848 E(BOND)=172.338 E(ANGL)=324.847 | | E(IMPR)=95.488 E(VDW )=22.927 E(CDIH)=73.342 E(NOE )=34.261 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1551.748 E(kin)=767.341 temperature=956.985 | | Etotal =784.407 grad(E)=54.972 E(BOND)=205.938 E(ANGL)=353.323 | | E(IMPR)=88.923 E(VDW )=27.291 E(CDIH)=66.779 E(NOE )=42.152 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1615.417 E(kin)=772.166 temperature=963.003 | | Etotal =843.251 grad(E)=56.121 E(BOND)=214.109 E(ANGL)=378.861 | | E(IMPR)=96.460 E(VDW )=30.187 E(CDIH)=70.449 E(NOE )=53.186 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1567.972 E(kin)=791.234 temperature=986.783 | | Etotal =776.738 grad(E)=53.581 E(BOND)=197.354 E(ANGL)=353.710 | | E(IMPR)=86.008 E(VDW )=30.801 E(CDIH)=67.844 E(NOE )=41.021 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1561.701 E(kin)=769.332 temperature=959.469 | | Etotal =792.368 grad(E)=54.539 E(BOND)=202.268 E(ANGL)=334.981 | | E(IMPR)=114.322 E(VDW )=26.902 E(CDIH)=84.355 E(NOE )=29.540 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1590.841 E(kin)=796.836 temperature=993.770 | | Etotal =794.005 grad(E)=54.893 E(BOND)=204.564 E(ANGL)=358.055 | | E(IMPR)=85.235 E(VDW )=26.573 E(CDIH)=70.627 E(NOE )=48.950 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1581.061 E(kin)=782.307 temperature=975.650 | | Etotal =798.755 grad(E)=52.464 E(BOND)=182.118 E(ANGL)=370.428 | | E(IMPR)=114.184 E(VDW )=26.928 E(CDIH)=39.305 E(NOE )=65.793 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1583.653 E(kin)=779.730 temperature=972.436 | | Etotal =803.923 grad(E)=56.598 E(BOND)=200.104 E(ANGL)=386.882 | | E(IMPR)=104.489 E(VDW )=26.087 E(CDIH)=55.128 E(NOE )=31.232 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1558.835 E(kin)=763.719 temperature=952.468 | | Etotal =795.116 grad(E)=55.539 E(BOND)=236.639 E(ANGL)=346.351 | | E(IMPR)=101.102 E(VDW )=24.661 E(CDIH)=56.078 E(NOE )=30.286 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1576.395 E(kin)=840.435 temperature=1048.144 | | Etotal =735.960 grad(E)=53.337 E(BOND)=181.770 E(ANGL)=351.306 | | E(IMPR)=79.099 E(VDW )=25.294 E(CDIH)=73.507 E(NOE )=24.985 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1608.486 E(kin)=799.563 temperature=997.171 | | Etotal =808.922 grad(E)=57.349 E(BOND)=216.061 E(ANGL)=379.278 | | E(IMPR)=76.478 E(VDW )=26.470 E(CDIH)=74.888 E(NOE )=35.747 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1544.558 E(kin)=797.913 temperature=995.113 | | Etotal =746.645 grad(E)=57.750 E(BOND)=209.568 E(ANGL)=337.211 | | E(IMPR)=82.283 E(VDW )=28.358 E(CDIH)=70.624 E(NOE )=18.601 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1575.546 E(kin)=839.540 temperature=1047.028 | | Etotal =736.006 grad(E)=52.575 E(BOND)=190.885 E(ANGL)=340.740 | | E(IMPR)=83.549 E(VDW )=26.976 E(CDIH)=69.073 E(NOE )=24.784 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1562.111 E(kin)=793.975 temperature=990.201 | | Etotal =768.136 grad(E)=59.050 E(BOND)=235.437 E(ANGL)=316.883 | | E(IMPR)=77.721 E(VDW )=26.418 E(CDIH)=79.857 E(NOE )=31.821 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1622.734 E(kin)=806.420 temperature=1005.722 | | Etotal =816.314 grad(E)=55.860 E(BOND)=206.134 E(ANGL)=363.822 | | E(IMPR)=96.701 E(VDW )=28.576 E(CDIH)=66.166 E(NOE )=54.915 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1576.236 E(kin)=764.766 temperature=953.774 | | Etotal =811.470 grad(E)=57.321 E(BOND)=214.391 E(ANGL)=398.128 | | E(IMPR)=79.431 E(VDW )=28.025 E(CDIH)=77.188 E(NOE )=14.307 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1563.604 E(kin)=792.343 temperature=988.166 | | Etotal =771.261 grad(E)=56.215 E(BOND)=199.217 E(ANGL)=339.169 | | E(IMPR)=100.251 E(VDW )=26.581 E(CDIH)=70.207 E(NOE )=35.834 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1529.288 E(kin)=788.392 temperature=983.239 | | Etotal =740.896 grad(E)=57.577 E(BOND)=182.231 E(ANGL)=347.619 | | E(IMPR)=101.219 E(VDW )=25.820 E(CDIH)=52.039 E(NOE )=31.968 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1545.975 E(kin)=779.343 temperature=971.953 | | Etotal =766.632 grad(E)=55.618 E(BOND)=195.902 E(ANGL)=370.243 | | E(IMPR)=100.260 E(VDW )=24.668 E(CDIH)=46.224 E(NOE )=29.337 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1550.296 E(kin)=772.322 temperature=963.198 | | Etotal =777.973 grad(E)=56.484 E(BOND)=187.264 E(ANGL)=386.268 | | E(IMPR)=96.299 E(VDW )=24.881 E(CDIH)=49.515 E(NOE )=33.746 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1579.630 E(kin)=806.552 temperature=1005.887 | | Etotal =773.078 grad(E)=55.779 E(BOND)=189.410 E(ANGL)=382.001 | | E(IMPR)=93.781 E(VDW )=24.370 E(CDIH)=49.125 E(NOE )=34.391 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1538.802 E(kin)=829.499 temperature=1034.506 | | Etotal =709.303 grad(E)=55.631 E(BOND)=180.763 E(ANGL)=324.121 | | E(IMPR)=99.316 E(VDW )=25.182 E(CDIH)=46.949 E(NOE )=32.973 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1540.310 E(kin)=817.478 temperature=1019.513 | | Etotal =722.832 grad(E)=53.510 E(BOND)=184.940 E(ANGL)=323.038 | | E(IMPR)=109.188 E(VDW )=27.421 E(CDIH)=51.994 E(NOE )=26.251 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1602.878 E(kin)=794.880 temperature=991.331 | | Etotal =807.997 grad(E)=56.655 E(BOND)=229.130 E(ANGL)=346.645 | | E(IMPR)=90.638 E(VDW )=28.499 E(CDIH)=59.109 E(NOE )=53.976 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1631.153 E(kin)=809.997 temperature=1010.183 | | Etotal =821.156 grad(E)=59.751 E(BOND)=221.103 E(ANGL)=368.161 | | E(IMPR)=101.428 E(VDW )=30.323 E(CDIH)=46.894 E(NOE )=53.247 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1631.031 E(kin)=819.215 temperature=1021.679 | | Etotal =811.817 grad(E)=56.727 E(BOND)=227.446 E(ANGL)=388.341 | | E(IMPR)=83.443 E(VDW )=29.181 E(CDIH)=38.982 E(NOE )=44.424 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1618.609 E(kin)=803.488 temperature=1002.066 | | Etotal =815.121 grad(E)=57.001 E(BOND)=206.925 E(ANGL)=385.707 | | E(IMPR)=102.707 E(VDW )=31.382 E(CDIH)=40.945 E(NOE )=47.455 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1611.357 E(kin)=837.489 temperature=1044.470 | | Etotal =773.868 grad(E)=55.032 E(BOND)=180.844 E(ANGL)=382.352 | | E(IMPR)=75.536 E(VDW )=35.588 E(CDIH)=35.105 E(NOE )=64.444 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1590.128 E(kin)=812.314 temperature=1013.073 | | Etotal =777.814 grad(E)=56.598 E(BOND)=217.556 E(ANGL)=344.563 | | E(IMPR)=94.414 E(VDW )=33.667 E(CDIH)=39.555 E(NOE )=48.059 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1589.466 E(kin)=793.728 temperature=989.894 | | Etotal =795.738 grad(E)=59.052 E(BOND)=209.699 E(ANGL)=380.803 | | E(IMPR)=81.501 E(VDW )=30.368 E(CDIH)=31.871 E(NOE )=61.496 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1605.250 E(kin)=861.630 temperature=1074.577 | | Etotal =743.620 grad(E)=57.432 E(BOND)=205.175 E(ANGL)=375.493 | | E(IMPR)=65.661 E(VDW )=27.835 E(CDIH)=31.542 E(NOE )=37.914 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1564.862 E(kin)=775.726 temperature=967.443 | | Etotal =789.136 grad(E)=59.027 E(BOND)=220.995 E(ANGL)=378.458 | | E(IMPR)=76.925 E(VDW )=26.482 E(CDIH)=46.628 E(NOE )=39.649 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1577.685 E(kin)=884.189 temperature=1102.711 | | Etotal =693.496 grad(E)=54.032 E(BOND)=195.777 E(ANGL)=308.969 | | E(IMPR)=59.397 E(VDW )=24.170 E(CDIH)=61.992 E(NOE )=43.192 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1607.079 E(kin)=745.820 temperature=930.146 | | Etotal =861.259 grad(E)=59.771 E(BOND)=257.633 E(ANGL)=374.527 | | E(IMPR)=98.007 E(VDW )=24.222 E(CDIH)=68.600 E(NOE )=38.269 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1627.026 E(kin)=787.333 temperature=981.918 | | Etotal =839.694 grad(E)=58.338 E(BOND)=225.684 E(ANGL)=412.888 | | E(IMPR)=103.446 E(VDW )=29.670 E(CDIH)=51.683 E(NOE )=16.322 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1654.269 E(kin)=792.019 temperature=987.763 | | Etotal =862.250 grad(E)=59.110 E(BOND)=230.330 E(ANGL)=404.796 | | E(IMPR)=96.722 E(VDW )=30.703 E(CDIH)=62.271 E(NOE )=37.429 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1617.390 E(kin)=802.056 temperature=1000.280 | | Etotal =815.334 grad(E)=59.460 E(BOND)=229.380 E(ANGL)=378.630 | | E(IMPR)=73.530 E(VDW )=35.064 E(CDIH)=56.629 E(NOE )=42.102 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1647.292 E(kin)=776.719 temperature=968.681 | | Etotal =870.573 grad(E)=58.792 E(BOND)=223.491 E(ANGL)=459.096 | | E(IMPR)=93.051 E(VDW )=36.471 E(CDIH)=35.318 E(NOE )=23.146 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1612.087 E(kin)=819.354 temperature=1021.853 | | Etotal =792.733 grad(E)=58.992 E(BOND)=232.998 E(ANGL)=370.131 | | E(IMPR)=104.354 E(VDW )=37.657 E(CDIH)=24.258 E(NOE )=23.335 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1567.443 E(kin)=818.537 temperature=1020.834 | | Etotal =748.906 grad(E)=57.955 E(BOND)=209.435 E(ANGL)=353.283 | | E(IMPR)=79.948 E(VDW )=44.819 E(CDIH)=31.540 E(NOE )=29.882 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1605.209 E(kin)=848.579 temperature=1058.300 | | Etotal =756.631 grad(E)=57.865 E(BOND)=193.319 E(ANGL)=358.479 | | E(IMPR)=90.677 E(VDW )=53.415 E(CDIH)=35.092 E(NOE )=25.649 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1656.527 E(kin)=793.005 temperature=988.992 | | Etotal =863.522 grad(E)=61.498 E(BOND)=261.725 E(ANGL)=377.744 | | E(IMPR)=103.964 E(VDW )=59.967 E(CDIH)=27.935 E(NOE )=32.187 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1651.696 E(kin)=797.033 temperature=994.015 | | Etotal =854.663 grad(E)=60.921 E(BOND)=257.756 E(ANGL)=405.342 | | E(IMPR)=88.139 E(VDW )=59.368 E(CDIH)=25.274 E(NOE )=18.784 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1626.100 E(kin)=798.071 temperature=995.310 | | Etotal =828.029 grad(E)=58.119 E(BOND)=244.222 E(ANGL)=383.118 | | E(IMPR)=79.712 E(VDW )=57.715 E(CDIH)=32.096 E(NOE )=31.167 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1644.543 E(kin)=812.937 temperature=1013.850 | | Etotal =831.605 grad(E)=59.359 E(BOND)=241.894 E(ANGL)=381.553 | | E(IMPR)=99.950 E(VDW )=52.761 E(CDIH)=39.900 E(NOE )=15.547 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1634.388 E(kin)=814.943 temperature=1016.352 | | Etotal =819.445 grad(E)=60.513 E(BOND)=239.648 E(ANGL)=367.784 | | E(IMPR)=87.150 E(VDW )=49.706 E(CDIH)=39.496 E(NOE )=35.660 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1631.083 E(kin)=819.170 temperature=1021.623 | | Etotal =811.913 grad(E)=57.979 E(BOND)=232.452 E(ANGL)=381.897 | | E(IMPR)=68.389 E(VDW )=46.151 E(CDIH)=43.301 E(NOE )=39.723 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1583.008 E(kin)=805.425 temperature=1004.482 | | Etotal =777.582 grad(E)=57.993 E(BOND)=226.992 E(ANGL)=356.117 | | E(IMPR)=74.460 E(VDW )=46.806 E(CDIH)=41.780 E(NOE )=31.428 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1600.876 E(kin)=828.360 temperature=1033.085 | | Etotal =772.516 grad(E)=59.116 E(BOND)=209.722 E(ANGL)=366.768 | | E(IMPR)=82.751 E(VDW )=46.549 E(CDIH)=45.086 E(NOE )=21.640 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1652.589 E(kin)=826.893 temperature=1031.255 | | Etotal =825.696 grad(E)=62.210 E(BOND)=234.479 E(ANGL)=391.993 | | E(IMPR)=85.390 E(VDW )=45.054 E(CDIH)=36.120 E(NOE )=32.661 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1621.722 E(kin)=778.822 temperature=971.304 | | Etotal =842.900 grad(E)=61.652 E(BOND)=230.704 E(ANGL)=395.023 | | E(IMPR)=103.012 E(VDW )=43.156 E(CDIH)=32.068 E(NOE )=38.938 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1595.703 E(kin)=886.586 temperature=1105.701 | | Etotal =709.117 grad(E)=55.840 E(BOND)=205.386 E(ANGL)=312.819 | | E(IMPR)=81.170 E(VDW )=42.445 E(CDIH)=38.396 E(NOE )=28.901 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1594.624 E(kin)=799.026 temperature=996.501 | | Etotal =795.598 grad(E)=60.804 E(BOND)=238.572 E(ANGL)=368.092 | | E(IMPR)=75.340 E(VDW )=38.616 E(CDIH)=42.364 E(NOE )=32.614 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1582.745 E(kin)=798.542 temperature=995.897 | | Etotal =784.203 grad(E)=62.074 E(BOND)=226.226 E(ANGL)=374.629 | | E(IMPR)=83.975 E(VDW )=34.979 E(CDIH)=47.575 E(NOE )=16.819 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1552.941 E(kin)=818.229 temperature=1020.450 | | Etotal =734.713 grad(E)=59.477 E(BOND)=220.624 E(ANGL)=325.374 | | E(IMPR)=89.033 E(VDW )=29.033 E(CDIH)=49.668 E(NOE )=20.981 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1553.836 E(kin)=800.835 temperature=998.758 | | Etotal =753.000 grad(E)=58.949 E(BOND)=241.412 E(ANGL)=325.048 | | E(IMPR)=90.745 E(VDW )=25.056 E(CDIH)=55.350 E(NOE )=15.389 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1571.881 E(kin)=816.532 temperature=1018.334 | | Etotal =755.349 grad(E)=58.352 E(BOND)=190.632 E(ANGL)=371.430 | | E(IMPR)=95.507 E(VDW )=24.319 E(CDIH)=65.425 E(NOE )=8.036 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1568.778 E(kin)=784.774 temperature=978.727 | | Etotal =784.004 grad(E)=60.938 E(BOND)=231.491 E(ANGL)=373.909 | | E(IMPR)=88.041 E(VDW )=23.022 E(CDIH)=51.356 E(NOE )=16.185 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1560.958 E(kin)=830.098 temperature=1035.253 | | Etotal =730.860 grad(E)=57.376 E(BOND)=207.129 E(ANGL)=354.850 | | E(IMPR)=87.204 E(VDW )=22.176 E(CDIH)=43.351 E(NOE )=16.149 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1565.200 E(kin)=783.008 temperature=976.524 | | Etotal =782.192 grad(E)=60.675 E(BOND)=215.795 E(ANGL)=397.442 | | E(IMPR)=88.479 E(VDW )=21.512 E(CDIH)=43.309 E(NOE )=15.654 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1566.170 E(kin)=785.305 temperature=979.389 | | Etotal =780.865 grad(E)=60.024 E(BOND)=230.700 E(ANGL)=361.739 | | E(IMPR)=90.874 E(VDW )=19.519 E(CDIH)=43.895 E(NOE )=34.139 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1591.479 E(kin)=791.005 temperature=986.497 | | Etotal =800.475 grad(E)=60.334 E(BOND)=241.379 E(ANGL)=374.054 | | E(IMPR)=98.357 E(VDW )=18.275 E(CDIH)=49.004 E(NOE )=19.406 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1572.581 E(kin)=760.123 temperature=947.984 | | Etotal =812.457 grad(E)=60.532 E(BOND)=242.914 E(ANGL)=401.431 | | E(IMPR)=70.583 E(VDW )=17.588 E(CDIH)=49.085 E(NOE )=30.857 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1603.756 E(kin)=828.179 temperature=1032.859 | | Etotal =775.577 grad(E)=59.109 E(BOND)=248.363 E(ANGL)=347.950 | | E(IMPR)=91.323 E(VDW )=19.516 E(CDIH)=48.633 E(NOE )=19.792 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1574.137 E(kin)=790.789 temperature=986.229 | | Etotal =783.348 grad(E)=59.546 E(BOND)=249.034 E(ANGL)=359.069 | | E(IMPR)=70.346 E(VDW )=21.662 E(CDIH)=56.048 E(NOE )=27.189 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1561.527 E(kin)=805.626 temperature=1004.732 | | Etotal =755.902 grad(E)=60.636 E(BOND)=234.675 E(ANGL)=351.460 | | E(IMPR)=76.276 E(VDW )=22.633 E(CDIH)=54.540 E(NOE )=16.318 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1572.402 E(kin)=779.665 temperature=972.356 | | Etotal =792.736 grad(E)=61.513 E(BOND)=226.122 E(ANGL)=386.938 | | E(IMPR)=89.600 E(VDW )=22.364 E(CDIH)=50.486 E(NOE )=17.225 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1590.497 E(kin)=822.904 temperature=1026.280 | | Etotal =767.593 grad(E)=60.966 E(BOND)=239.665 E(ANGL)=318.150 | | E(IMPR)=113.508 E(VDW )=24.765 E(CDIH)=61.881 E(NOE )=9.625 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1599.817 E(kin)=802.585 temperature=1000.940 | | Etotal =797.233 grad(E)=62.666 E(BOND)=254.775 E(ANGL)=361.961 | | E(IMPR)=73.365 E(VDW )=22.694 E(CDIH)=62.192 E(NOE )=22.246 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1569.592 E(kin)=757.064 temperature=944.168 | | Etotal =812.529 grad(E)=61.979 E(BOND)=260.421 E(ANGL)=378.957 | | E(IMPR)=89.914 E(VDW )=20.669 E(CDIH)=51.866 E(NOE )=10.700 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1605.401 E(kin)=801.945 temperature=1000.141 | | Etotal =803.456 grad(E)=58.899 E(BOND)=225.177 E(ANGL)=383.622 | | E(IMPR)=91.080 E(VDW )=20.057 E(CDIH)=66.770 E(NOE )=16.751 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1627.173 E(kin)=828.716 temperature=1033.528 | | Etotal =798.457 grad(E)=60.764 E(BOND)=238.757 E(ANGL)=358.877 | | E(IMPR)=90.314 E(VDW )=20.297 E(CDIH)=56.879 E(NOE )=33.333 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1593.026 E(kin)=813.764 temperature=1014.881 | | Etotal =779.263 grad(E)=61.830 E(BOND)=217.336 E(ANGL)=375.291 | | E(IMPR)=89.326 E(VDW )=21.583 E(CDIH)=43.726 E(NOE )=32.001 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1586.980 E(kin)=786.902 temperature=981.380 | | Etotal =800.078 grad(E)=59.047 E(BOND)=234.773 E(ANGL)=374.629 | | E(IMPR)=95.354 E(VDW )=23.511 E(CDIH)=47.873 E(NOE )=23.937 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1623.773 E(kin)=764.324 temperature=953.222 | | Etotal =859.449 grad(E)=63.532 E(BOND)=251.776 E(ANGL)=389.486 | | E(IMPR)=106.884 E(VDW )=25.563 E(CDIH)=45.943 E(NOE )=39.796 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1597.544 E(kin)=794.584 temperature=990.961 | | Etotal =802.960 grad(E)=61.910 E(BOND)=248.050 E(ANGL)=390.163 | | E(IMPR)=71.995 E(VDW )=28.422 E(CDIH)=35.689 E(NOE )=28.642 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1559.164 E(kin)=797.288 temperature=994.334 | | Etotal =761.876 grad(E)=60.006 E(BOND)=206.331 E(ANGL)=376.505 | | E(IMPR)=76.744 E(VDW )=27.548 E(CDIH)=33.920 E(NOE )=40.828 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1591.724 E(kin)=765.311 temperature=954.454 | | Etotal =826.413 grad(E)=64.324 E(BOND)=261.959 E(ANGL)=403.195 | | E(IMPR)=61.631 E(VDW )=29.912 E(CDIH)=42.353 E(NOE )=27.364 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1633.589 E(kin)=814.716 temperature=1016.068 | | Etotal =818.873 grad(E)=61.146 E(BOND)=260.513 E(ANGL)=356.069 | | E(IMPR)=81.163 E(VDW )=30.043 E(CDIH)=74.461 E(NOE )=16.624 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1637.883 E(kin)=797.496 temperature=994.593 | | Etotal =840.387 grad(E)=61.722 E(BOND)=262.540 E(ANGL)=375.252 | | E(IMPR)=86.699 E(VDW )=28.517 E(CDIH)=69.888 E(NOE )=17.491 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1594.231 E(kin)=804.427 temperature=1003.237 | | Etotal =789.804 grad(E)=62.406 E(BOND)=230.990 E(ANGL)=397.367 | | E(IMPR)=74.223 E(VDW )=26.717 E(CDIH)=47.340 E(NOE )=13.167 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1579.219 E(kin)=808.835 temperature=1008.734 | | Etotal =770.384 grad(E)=60.609 E(BOND)=209.282 E(ANGL)=399.863 | | E(IMPR)=80.072 E(VDW )=23.309 E(CDIH)=42.696 E(NOE )=15.162 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1549.595 E(kin)=803.272 temperature=1001.796 | | Etotal =746.323 grad(E)=62.529 E(BOND)=234.725 E(ANGL)=345.403 | | E(IMPR)=89.212 E(VDW )=19.406 E(CDIH)=34.156 E(NOE )=23.420 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1554.135 E(kin)=814.030 temperature=1015.214 | | Etotal =740.105 grad(E)=61.732 E(BOND)=237.883 E(ANGL)=353.754 | | E(IMPR)=63.912 E(VDW )=18.808 E(CDIH)=41.474 E(NOE )=24.275 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1562.524 E(kin)=837.450 temperature=1044.421 | | Etotal =725.074 grad(E)=55.254 E(BOND)=223.375 E(ANGL)=365.622 | | E(IMPR)=76.305 E(VDW )=17.279 E(CDIH)=29.690 E(NOE )=12.802 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1550.200 E(kin)=823.977 temperature=1027.618 | | Etotal =726.223 grad(E)=59.151 E(BOND)=227.129 E(ANGL)=359.192 | | E(IMPR)=75.695 E(VDW )=15.278 E(CDIH)=35.203 E(NOE )=13.726 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1568.735 E(kin)=791.482 temperature=987.093 | | Etotal =777.252 grad(E)=64.693 E(BOND)=258.790 E(ANGL)=353.654 | | E(IMPR)=79.369 E(VDW )=16.839 E(CDIH)=39.620 E(NOE )=28.981 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1582.720 E(kin)=782.468 temperature=975.851 | | Etotal =800.252 grad(E)=62.460 E(BOND)=203.701 E(ANGL)=445.005 | | E(IMPR)=81.277 E(VDW )=18.333 E(CDIH)=31.433 E(NOE )=20.502 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1587.487 E(kin)=813.627 temperature=1014.710 | | Etotal =773.860 grad(E)=60.581 E(BOND)=245.623 E(ANGL)=371.681 | | E(IMPR)=79.519 E(VDW )=20.969 E(CDIH)=41.953 E(NOE )=14.115 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1609.733 E(kin)=805.351 temperature=1004.389 | | Etotal =804.382 grad(E)=63.704 E(BOND)=229.864 E(ANGL)=410.357 | | E(IMPR)=73.212 E(VDW )=24.591 E(CDIH)=43.431 E(NOE )=22.926 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1589.417 E(kin)=821.163 temperature=1024.108 | | Etotal =768.254 grad(E)=62.027 E(BOND)=241.087 E(ANGL)=355.948 | | E(IMPR)=86.882 E(VDW )=23.678 E(CDIH)=30.244 E(NOE )=30.415 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1573.128 E(kin)=791.230 temperature=986.778 | | Etotal =781.898 grad(E)=63.603 E(BOND)=268.583 E(ANGL)=353.166 | | E(IMPR)=81.965 E(VDW )=21.294 E(CDIH)=30.899 E(NOE )=25.989 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1585.482 E(kin)=812.977 temperature=1013.899 | | Etotal =772.506 grad(E)=63.741 E(BOND)=252.139 E(ANGL)=367.261 | | E(IMPR)=71.486 E(VDW )=20.290 E(CDIH)=32.156 E(NOE )=29.173 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1576.982 E(kin)=756.934 temperature=944.006 | | Etotal =820.048 grad(E)=66.224 E(BOND)=266.965 E(ANGL)=388.667 | | E(IMPR)=80.539 E(VDW )=20.322 E(CDIH)=31.282 E(NOE )=32.273 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1556.150 E(kin)=821.075 temperature=1023.999 | | Etotal =735.075 grad(E)=63.006 E(BOND)=229.104 E(ANGL)=356.855 | | E(IMPR)=74.837 E(VDW )=17.836 E(CDIH)=32.496 E(NOE )=23.948 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1560.215 E(kin)=843.535 temperature=1052.010 | | Etotal =716.680 grad(E)=62.214 E(BOND)=232.602 E(ANGL)=328.655 | | E(IMPR)=72.965 E(VDW )=18.059 E(CDIH)=31.767 E(NOE )=32.633 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1560.096 E(kin)=803.088 temperature=1001.566 | | Etotal =757.008 grad(E)=64.127 E(BOND)=241.168 E(ANGL)=360.075 | | E(IMPR)=77.475 E(VDW )=17.547 E(CDIH)=44.520 E(NOE )=16.224 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1597.775 E(kin)=796.122 temperature=992.879 | | Etotal =801.653 grad(E)=65.025 E(BOND)=278.029 E(ANGL)=375.952 | | E(IMPR)=72.736 E(VDW )=18.413 E(CDIH)=44.202 E(NOE )=12.320 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1597.256 E(kin)=782.533 temperature=975.932 | | Etotal =814.723 grad(E)=64.620 E(BOND)=241.660 E(ANGL)=397.576 | | E(IMPR)=77.164 E(VDW )=18.426 E(CDIH)=44.289 E(NOE )=35.608 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1603.219 E(kin)=768.883 temperature=958.909 | | Etotal =834.335 grad(E)=67.728 E(BOND)=280.464 E(ANGL)=407.644 | | E(IMPR)=62.679 E(VDW )=18.296 E(CDIH)=40.734 E(NOE )=24.518 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1591.672 E(kin)=807.624 temperature=1007.225 | | Etotal =784.048 grad(E)=63.691 E(BOND)=267.233 E(ANGL)=364.248 | | E(IMPR)=78.130 E(VDW )=18.704 E(CDIH)=40.437 E(NOE )=15.296 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1560.981 E(kin)=819.885 temperature=1022.515 | | Etotal =741.096 grad(E)=64.037 E(BOND)=276.599 E(ANGL)=319.068 | | E(IMPR)=74.987 E(VDW )=19.414 E(CDIH)=39.092 E(NOE )=11.937 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1592.032 E(kin)=827.893 temperature=1032.502 | | Etotal =764.140 grad(E)=60.433 E(BOND)=227.827 E(ANGL)=367.467 | | E(IMPR)=89.578 E(VDW )=18.952 E(CDIH)=43.781 E(NOE )=16.534 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1586.416 E(kin)=805.625 temperature=1004.731 | | Etotal =780.791 grad(E)=66.473 E(BOND)=285.390 E(ANGL)=346.489 | | E(IMPR)=77.036 E(VDW )=20.971 E(CDIH)=44.727 E(NOE )=6.178 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1610.852 E(kin)=813.617 temperature=1014.698 | | Etotal =797.235 grad(E)=63.049 E(BOND)=253.839 E(ANGL)=385.069 | | E(IMPR)=77.364 E(VDW )=22.278 E(CDIH)=38.304 E(NOE )=20.381 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1618.067 E(kin)=798.959 temperature=996.418 | | Etotal =819.108 grad(E)=65.878 E(BOND)=278.830 E(ANGL)=377.828 | | E(IMPR)=74.960 E(VDW )=20.912 E(CDIH)=41.544 E(NOE )=25.035 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1610.360 E(kin)=803.929 temperature=1002.616 | | Etotal =806.432 grad(E)=64.900 E(BOND)=274.913 E(ANGL)=383.353 | | E(IMPR)=75.403 E(VDW )=21.312 E(CDIH)=33.961 E(NOE )=17.489 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1603.127 E(kin)=779.092 temperature=971.640 | | Etotal =824.035 grad(E)=66.136 E(BOND)=258.761 E(ANGL)=399.600 | | E(IMPR)=91.644 E(VDW )=22.744 E(CDIH)=33.354 E(NOE )=17.931 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1601.086 E(kin)=774.037 temperature=965.336 | | Etotal =827.049 grad(E)=67.265 E(BOND)=277.302 E(ANGL)=408.541 | | E(IMPR)=60.272 E(VDW )=20.878 E(CDIH)=46.319 E(NOE )=13.737 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1621.803 E(kin)=760.972 temperature=949.042 | | Etotal =860.831 grad(E)=66.680 E(BOND)=267.996 E(ANGL)=420.529 | | E(IMPR)=91.986 E(VDW )=20.007 E(CDIH)=38.455 E(NOE )=21.859 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1605.246 E(kin)=797.461 temperature=994.549 | | Etotal =807.786 grad(E)=66.463 E(BOND)=277.365 E(ANGL)=378.321 | | E(IMPR)=77.550 E(VDW )=18.117 E(CDIH)=32.077 E(NOE )=24.355 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1571.561 E(kin)=796.485 temperature=993.332 | | Etotal =775.076 grad(E)=67.298 E(BOND)=312.725 E(ANGL)=337.726 | | E(IMPR)=65.328 E(VDW )=16.162 E(CDIH)=31.713 E(NOE )=11.422 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1568.278 E(kin)=787.335 temperature=981.921 | | Etotal =780.943 grad(E)=65.165 E(BOND)=268.821 E(ANGL)=368.932 | | E(IMPR)=77.532 E(VDW )=14.256 E(CDIH)=30.536 E(NOE )=20.867 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1597.046 E(kin)=845.158 temperature=1054.034 | | Etotal =751.888 grad(E)=63.779 E(BOND)=242.328 E(ANGL)=368.573 | | E(IMPR)=81.115 E(VDW )=14.691 E(CDIH)=27.520 E(NOE )=17.661 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1551.585 E(kin)=756.220 temperature=943.116 | | Etotal =795.365 grad(E)=65.292 E(BOND)=265.911 E(ANGL)=406.258 | | E(IMPR)=60.899 E(VDW )=14.681 E(CDIH)=30.248 E(NOE )=17.368 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1570.231 E(kin)=835.054 temperature=1041.434 | | Etotal =735.176 grad(E)=62.767 E(BOND)=226.192 E(ANGL)=362.051 | | E(IMPR)=80.904 E(VDW )=15.247 E(CDIH)=38.792 E(NOE )=11.990 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1586.680 E(kin)=801.289 temperature=999.324 | | Etotal =785.390 grad(E)=64.799 E(BOND)=243.672 E(ANGL)=396.313 | | E(IMPR)=71.990 E(VDW )=14.908 E(CDIH)=42.657 E(NOE )=15.851 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1587.923 E(kin)=789.366 temperature=984.454 | | Etotal =798.557 grad(E)=64.979 E(BOND)=274.483 E(ANGL)=354.219 | | E(IMPR)=94.009 E(VDW )=14.449 E(CDIH)=42.461 E(NOE )=18.935 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1607.621 E(kin)=826.701 temperature=1031.016 | | Etotal =780.920 grad(E)=65.204 E(BOND)=251.643 E(ANGL)=375.819 | | E(IMPR)=70.074 E(VDW )=13.381 E(CDIH)=43.760 E(NOE )=26.242 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1576.316 E(kin)=841.857 temperature=1049.917 | | Etotal =734.459 grad(E)=63.777 E(BOND)=260.818 E(ANGL)=340.609 | | E(IMPR)=65.147 E(VDW )=13.143 E(CDIH)=39.619 E(NOE )=15.123 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1608.435 E(kin)=789.304 temperature=984.376 | | Etotal =819.130 grad(E)=65.811 E(BOND)=248.050 E(ANGL)=400.607 | | E(IMPR)=89.057 E(VDW )=14.441 E(CDIH)=39.199 E(NOE )=27.777 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1622.445 E(kin)=834.947 temperature=1041.300 | | Etotal =787.498 grad(E)=63.550 E(BOND)=268.409 E(ANGL)=355.250 | | E(IMPR)=71.256 E(VDW )=15.451 E(CDIH)=42.357 E(NOE )=34.773 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1613.676 E(kin)=824.331 temperature=1028.060 | | Etotal =789.345 grad(E)=65.129 E(BOND)=269.252 E(ANGL)=367.468 | | E(IMPR)=63.679 E(VDW )=15.928 E(CDIH)=50.765 E(NOE )=22.254 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1626.157 E(kin)=787.834 temperature=982.543 | | Etotal =838.323 grad(E)=68.690 E(BOND)=272.191 E(ANGL)=403.606 | | E(IMPR)=62.946 E(VDW )=16.954 E(CDIH)=58.448 E(NOE )=24.178 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1628.764 E(kin)=822.862 temperature=1026.228 | | Etotal =805.902 grad(E)=63.960 E(BOND)=260.486 E(ANGL)=366.256 | | E(IMPR)=74.889 E(VDW )=16.721 E(CDIH)=67.186 E(NOE )=20.364 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1642.057 E(kin)=804.110 temperature=1002.842 | | Etotal =837.947 grad(E)=64.516 E(BOND)=255.330 E(ANGL)=379.082 | | E(IMPR)=74.313 E(VDW )=19.194 E(CDIH)=89.214 E(NOE )=20.814 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1644.595 E(kin)=850.828 temperature=1061.106 | | Etotal =793.767 grad(E)=64.312 E(BOND)=252.519 E(ANGL)=377.042 | | E(IMPR)=61.373 E(VDW )=20.884 E(CDIH)=61.099 E(NOE )=20.851 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1613.314 E(kin)=782.327 temperature=975.675 | | Etotal =830.986 grad(E)=66.222 E(BOND)=263.241 E(ANGL)=405.815 | | E(IMPR)=61.165 E(VDW )=21.127 E(CDIH)=52.237 E(NOE )=27.401 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1594.646 E(kin)=813.113 temperature=1014.070 | | Etotal =781.533 grad(E)=62.500 E(BOND)=223.572 E(ANGL)=378.937 | | E(IMPR)=85.007 E(VDW )=22.296 E(CDIH)=54.198 E(NOE )=17.523 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1599.316 E(kin)=788.789 temperature=983.734 | | Etotal =810.527 grad(E)=69.131 E(BOND)=258.643 E(ANGL)=383.184 | | E(IMPR)=89.421 E(VDW )=24.733 E(CDIH)=44.676 E(NOE )=9.869 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1626.291 E(kin)=784.312 temperature=978.151 | | Etotal =841.978 grad(E)=66.061 E(BOND)=267.568 E(ANGL)=409.099 | | E(IMPR)=80.393 E(VDW )=25.829 E(CDIH)=43.497 E(NOE )=15.591 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1622.494 E(kin)=821.553 temperature=1024.595 | | Etotal =800.941 grad(E)=63.664 E(BOND)=271.197 E(ANGL)=368.876 | | E(IMPR)=63.058 E(VDW )=26.446 E(CDIH)=48.888 E(NOE )=22.477 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1612.058 E(kin)=792.891 temperature=988.850 | | Etotal =819.167 grad(E)=66.653 E(BOND)=273.378 E(ANGL)=405.451 | | E(IMPR)=60.706 E(VDW )=26.109 E(CDIH)=47.624 E(NOE )=5.898 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1613.699 E(kin)=808.640 temperature=1008.491 | | Etotal =805.059 grad(E)=65.699 E(BOND)=278.767 E(ANGL)=347.826 | | E(IMPR)=89.830 E(VDW )=27.177 E(CDIH)=49.193 E(NOE )=12.267 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1624.206 E(kin)=781.759 temperature=974.966 | | Etotal =842.447 grad(E)=67.838 E(BOND)=268.167 E(ANGL)=396.702 | | E(IMPR)=83.403 E(VDW )=27.973 E(CDIH)=45.217 E(NOE )=20.986 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1574.472 E(kin)=800.351 temperature=998.153 | | Etotal =774.121 grad(E)=65.002 E(BOND)=249.852 E(ANGL)=355.936 | | E(IMPR)=92.513 E(VDW )=25.688 E(CDIH)=26.360 E(NOE )=23.771 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1579.189 E(kin)=793.897 temperature=990.105 | | Etotal =785.291 grad(E)=62.842 E(BOND)=248.598 E(ANGL)=369.320 | | E(IMPR)=90.415 E(VDW )=22.336 E(CDIH)=30.238 E(NOE )=24.385 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1587.860 E(kin)=835.610 temperature=1042.127 | | Etotal =752.250 grad(E)=63.748 E(BOND)=237.308 E(ANGL)=378.632 | | E(IMPR)=60.760 E(VDW )=22.080 E(CDIH)=29.409 E(NOE )=24.061 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1598.645 E(kin)=803.062 temperature=1001.534 | | Etotal =795.584 grad(E)=64.176 E(BOND)=251.123 E(ANGL)=409.685 | | E(IMPR)=68.036 E(VDW )=20.718 E(CDIH)=26.862 E(NOE )=19.160 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1600.688 E(kin)=768.304 temperature=958.187 | | Etotal =832.383 grad(E)=66.143 E(BOND)=260.509 E(ANGL)=427.176 | | E(IMPR)=75.876 E(VDW )=18.876 E(CDIH)=31.517 E(NOE )=18.429 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1579.129 E(kin)=805.148 temperature=1004.137 | | Etotal =773.981 grad(E)=66.061 E(BOND)=251.796 E(ANGL)=373.766 | | E(IMPR)=78.524 E(VDW )=18.778 E(CDIH)=30.329 E(NOE )=20.787 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1601.045 E(kin)=823.691 temperature=1027.262 | | Etotal =777.353 grad(E)=64.680 E(BOND)=253.981 E(ANGL)=363.866 | | E(IMPR)=86.854 E(VDW )=17.844 E(CDIH)=27.689 E(NOE )=27.120 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1612.419 E(kin)=827.365 temperature=1031.843 | | Etotal =785.054 grad(E)=68.017 E(BOND)=283.257 E(ANGL)=334.217 | | E(IMPR)=93.991 E(VDW )=18.470 E(CDIH)=33.250 E(NOE )=21.869 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1603.058 E(kin)=792.481 temperature=988.338 | | Etotal =810.577 grad(E)=69.440 E(BOND)=276.042 E(ANGL)=380.742 | | E(IMPR)=84.458 E(VDW )=19.437 E(CDIH)=26.464 E(NOE )=23.435 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1565.970 E(kin)=802.495 temperature=1000.828 | | Etotal =763.475 grad(E)=66.880 E(BOND)=253.597 E(ANGL)=336.644 | | E(IMPR)=100.172 E(VDW )=18.778 E(CDIH)=29.789 E(NOE )=24.494 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1567.312 E(kin)=784.259 temperature=978.084 | | Etotal =783.054 grad(E)=66.471 E(BOND)=264.236 E(ANGL)=352.727 | | E(IMPR)=97.357 E(VDW )=18.678 E(CDIH)=27.227 E(NOE )=22.829 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1594.677 E(kin)=780.733 temperature=973.688 | | Etotal =813.943 grad(E)=68.561 E(BOND)=269.005 E(ANGL)=404.836 | | E(IMPR)=71.102 E(VDW )=18.467 E(CDIH)=28.904 E(NOE )=21.630 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1581.818 E(kin)=784.912 temperature=978.899 | | Etotal =796.905 grad(E)=67.677 E(BOND)=268.811 E(ANGL)=398.319 | | E(IMPR)=72.658 E(VDW )=19.288 E(CDIH)=30.376 E(NOE )=7.454 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1602.457 E(kin)=809.850 temperature=1010.000 | | Etotal =792.607 grad(E)=63.091 E(BOND)=262.748 E(ANGL)=384.415 | | E(IMPR)=74.163 E(VDW )=19.883 E(CDIH)=30.496 E(NOE )=20.902 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1573.940 E(kin)=818.256 temperature=1020.483 | | Etotal =755.685 grad(E)=65.671 E(BOND)=259.961 E(ANGL)=363.569 | | E(IMPR)=74.645 E(VDW )=18.141 E(CDIH)=27.223 E(NOE )=12.146 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1597.797 E(kin)=800.627 temperature=998.498 | | Etotal =797.170 grad(E)=65.374 E(BOND)=276.769 E(ANGL)=357.334 | | E(IMPR)=84.426 E(VDW )=19.465 E(CDIH)=44.452 E(NOE )=14.724 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1631.860 E(kin)=797.000 temperature=993.975 | | Etotal =834.860 grad(E)=64.331 E(BOND)=262.795 E(ANGL)=379.739 | | E(IMPR)=94.910 E(VDW )=20.324 E(CDIH)=50.034 E(NOE )=27.057 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1634.277 E(kin)=858.517 temperature=1070.696 | | Etotal =775.760 grad(E)=64.325 E(BOND)=232.979 E(ANGL)=367.466 | | E(IMPR)=100.900 E(VDW )=20.847 E(CDIH)=44.597 E(NOE )=8.970 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1614.698 E(kin)=831.610 temperature=1037.138 | | Etotal =783.088 grad(E)=64.740 E(BOND)=243.316 E(ANGL)=350.677 | | E(IMPR)=116.473 E(VDW )=20.483 E(CDIH)=40.746 E(NOE )=11.393 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1601.275 E(kin)=803.311 temperature=1001.844 | | Etotal =797.965 grad(E)=68.494 E(BOND)=266.525 E(ANGL)=359.480 | | E(IMPR)=92.818 E(VDW )=19.129 E(CDIH)=41.358 E(NOE )=18.655 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1597.528 E(kin)=793.894 temperature=990.100 | | Etotal =803.634 grad(E)=70.306 E(BOND)=292.923 E(ANGL)=377.014 | | E(IMPR)=64.509 E(VDW )=18.109 E(CDIH)=40.767 E(NOE )=10.313 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1596.435 E(kin)=802.931 temperature=1001.372 | | Etotal =793.503 grad(E)=67.974 E(BOND)=286.489 E(ANGL)=353.463 | | E(IMPR)=77.299 E(VDW )=15.677 E(CDIH)=43.532 E(NOE )=17.042 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1605.187 E(kin)=807.887 temperature=1007.552 | | Etotal =797.300 grad(E)=68.403 E(BOND)=280.604 E(ANGL)=366.993 | | E(IMPR)=70.972 E(VDW )=17.070 E(CDIH)=41.678 E(NOE )=19.983 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1603.609 E(kin)=767.180 temperature=956.785 | | Etotal =836.429 grad(E)=70.650 E(BOND)=294.925 E(ANGL)=385.177 | | E(IMPR)=96.849 E(VDW )=18.395 E(CDIH)=29.771 E(NOE )=11.312 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1589.326 E(kin)=803.008 temperature=1001.467 | | Etotal =786.318 grad(E)=68.858 E(BOND)=282.468 E(ANGL)=353.252 | | E(IMPR)=84.216 E(VDW )=19.567 E(CDIH)=36.278 E(NOE )=10.536 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1579.024 E(kin)=822.934 temperature=1026.318 | | Etotal =756.089 grad(E)=64.110 E(BOND)=265.624 E(ANGL)=363.106 | | E(IMPR)=71.557 E(VDW )=17.713 E(CDIH)=26.510 E(NOE )=11.579 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1605.437 E(kin)=758.233 temperature=945.626 | | Etotal =847.205 grad(E)=70.658 E(BOND)=298.295 E(ANGL)=410.184 | | E(IMPR)=71.221 E(VDW )=19.273 E(CDIH)=27.498 E(NOE )=20.734 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1615.289 E(kin)=784.243 temperature=978.065 | | Etotal =831.046 grad(E)=72.542 E(BOND)=323.213 E(ANGL)=356.975 | | E(IMPR)=76.358 E(VDW )=21.034 E(CDIH)=36.872 E(NOE )=16.594 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1630.221 E(kin)=796.916 temperature=993.870 | | Etotal =833.305 grad(E)=68.637 E(BOND)=273.785 E(ANGL)=410.871 | | E(IMPR)=82.401 E(VDW )=21.539 E(CDIH)=28.909 E(NOE )=15.799 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1624.444 E(kin)=783.945 temperature=977.692 | | Etotal =840.499 grad(E)=69.325 E(BOND)=300.363 E(ANGL)=363.388 | | E(IMPR)=97.132 E(VDW )=21.654 E(CDIH)=28.552 E(NOE )=29.411 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1625.528 E(kin)=781.482 temperature=974.621 | | Etotal =844.046 grad(E)=68.036 E(BOND)=300.270 E(ANGL)=399.014 | | E(IMPR)=83.190 E(VDW )=20.859 E(CDIH)=23.660 E(NOE )=17.054 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1634.690 E(kin)=827.781 temperature=1032.363 | | Etotal =806.909 grad(E)=65.660 E(BOND)=259.755 E(ANGL)=392.297 | | E(IMPR)=86.042 E(VDW )=23.069 E(CDIH)=20.161 E(NOE )=25.586 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1638.410 E(kin)=828.831 temperature=1033.672 | | Etotal =809.579 grad(E)=67.125 E(BOND)=290.224 E(ANGL)=351.738 | | E(IMPR)=90.706 E(VDW )=24.229 E(CDIH)=26.040 E(NOE )=26.641 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1644.732 E(kin)=752.050 temperature=937.915 | | Etotal =892.682 grad(E)=69.454 E(BOND)=319.605 E(ANGL)=405.845 | | E(IMPR)=81.693 E(VDW )=22.931 E(CDIH)=32.312 E(NOE )=30.296 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1623.298 E(kin)=800.701 temperature=998.590 | | Etotal =822.597 grad(E)=69.180 E(BOND)=289.123 E(ANGL)=373.488 | | E(IMPR)=82.714 E(VDW )=22.894 E(CDIH)=42.827 E(NOE )=11.551 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1625.257 E(kin)=795.141 temperature=991.656 | | Etotal =830.116 grad(E)=68.279 E(BOND)=290.333 E(ANGL)=368.814 | | E(IMPR)=83.553 E(VDW )=23.556 E(CDIH)=54.241 E(NOE )=9.619 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1638.338 E(kin)=817.271 temperature=1019.255 | | Etotal =821.067 grad(E)=69.623 E(BOND)=283.457 E(ANGL)=372.188 | | E(IMPR)=82.237 E(VDW )=21.158 E(CDIH)=45.297 E(NOE )=16.731 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1607.725 E(kin)=790.323 temperature=985.647 | | Etotal =817.402 grad(E)=68.039 E(BOND)=254.986 E(ANGL)=422.066 | | E(IMPR)=75.149 E(VDW )=19.516 E(CDIH)=27.625 E(NOE )=18.059 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1606.796 E(kin)=772.228 temperature=963.081 | | Etotal =834.567 grad(E)=66.788 E(BOND)=268.428 E(ANGL)=397.090 | | E(IMPR)=102.447 E(VDW )=19.513 E(CDIH)=32.698 E(NOE )=14.391 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1623.655 E(kin)=802.095 temperature=1000.328 | | Etotal =821.560 grad(E)=66.945 E(BOND)=289.859 E(ANGL)=384.399 | | E(IMPR)=77.707 E(VDW )=20.468 E(CDIH)=38.402 E(NOE )=10.725 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1628.731 E(kin)=828.443 temperature=1033.188 | | Etotal =800.289 grad(E)=67.236 E(BOND)=276.432 E(ANGL)=352.850 | | E(IMPR)=80.814 E(VDW )=21.417 E(CDIH)=53.481 E(NOE )=15.294 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1620.974 E(kin)=794.446 temperature=990.789 | | Etotal =826.528 grad(E)=67.169 E(BOND)=307.363 E(ANGL)=338.917 | | E(IMPR)=90.971 E(VDW )=21.594 E(CDIH)=48.071 E(NOE )=19.611 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1604.345 E(kin)=818.611 temperature=1020.927 | | Etotal =785.734 grad(E)=63.613 E(BOND)=255.036 E(ANGL)=386.636 | | E(IMPR)=70.895 E(VDW )=20.503 E(CDIH)=37.061 E(NOE )=15.604 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1601.361 E(kin)=812.350 temperature=1013.118 | | Etotal =789.012 grad(E)=63.974 E(BOND)=268.793 E(ANGL)=359.929 | | E(IMPR)=69.536 E(VDW )=21.266 E(CDIH)=46.789 E(NOE )=22.699 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1626.215 E(kin)=819.546 temperature=1022.092 | | Etotal =806.669 grad(E)=65.242 E(BOND)=267.396 E(ANGL)=334.173 | | E(IMPR)=115.216 E(VDW )=23.776 E(CDIH)=45.434 E(NOE )=20.674 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1637.010 E(kin)=775.681 temperature=967.386 | | Etotal =861.330 grad(E)=68.888 E(BOND)=281.477 E(ANGL)=406.952 | | E(IMPR)=77.526 E(VDW )=24.924 E(CDIH)=41.672 E(NOE )=28.778 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1605.905 E(kin)=829.322 temperature=1034.285 | | Etotal =776.582 grad(E)=62.313 E(BOND)=229.277 E(ANGL)=364.167 | | E(IMPR)=90.060 E(VDW )=27.175 E(CDIH)=33.982 E(NOE )=31.922 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1628.004 E(kin)=826.068 temperature=1030.226 | | Etotal =801.936 grad(E)=64.034 E(BOND)=264.440 E(ANGL)=359.578 | | E(IMPR)=87.484 E(VDW )=26.858 E(CDIH)=40.996 E(NOE )=22.580 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1607.299 E(kin)=813.033 temperature=1013.970 | | Etotal =794.266 grad(E)=64.298 E(BOND)=245.114 E(ANGL)=379.783 | | E(IMPR)=92.123 E(VDW )=25.951 E(CDIH)=39.002 E(NOE )=12.293 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1603.602 E(kin)=806.857 temperature=1006.268 | | Etotal =796.745 grad(E)=63.716 E(BOND)=232.273 E(ANGL)=411.991 | | E(IMPR)=74.948 E(VDW )=25.549 E(CDIH)=39.080 E(NOE )=12.903 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1635.347 E(kin)=744.237 temperature=928.171 | | Etotal =891.110 grad(E)=70.000 E(BOND)=306.992 E(ANGL)=400.664 | | E(IMPR)=81.434 E(VDW )=24.595 E(CDIH)=42.727 E(NOE )=34.698 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1648.165 E(kin)=824.270 temperature=1027.984 | | Etotal =823.896 grad(E)=64.991 E(BOND)=250.347 E(ANGL)=395.259 | | E(IMPR)=79.782 E(VDW )=23.663 E(CDIH)=47.786 E(NOE )=27.059 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1649.688 E(kin)=807.023 temperature=1006.475 | | Etotal =842.665 grad(E)=66.918 E(BOND)=247.042 E(ANGL)=418.926 | | E(IMPR)=95.002 E(VDW )=22.943 E(CDIH)=29.592 E(NOE )=29.161 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1646.679 E(kin)=823.855 temperature=1027.467 | | Etotal =822.823 grad(E)=67.788 E(BOND)=282.827 E(ANGL)=371.331 | | E(IMPR)=79.688 E(VDW )=22.242 E(CDIH)=33.738 E(NOE )=32.997 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1620.698 E(kin)=829.961 temperature=1035.082 | | Etotal =790.736 grad(E)=62.859 E(BOND)=247.691 E(ANGL)=394.380 | | E(IMPR)=74.414 E(VDW )=22.296 E(CDIH)=37.785 E(NOE )=14.170 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1627.752 E(kin)=800.997 temperature=998.960 | | Etotal =826.755 grad(E)=66.384 E(BOND)=259.846 E(ANGL)=406.497 | | E(IMPR)=86.195 E(VDW )=23.441 E(CDIH)=35.818 E(NOE )=14.957 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1602.596 E(kin)=798.476 temperature=995.815 | | Etotal =804.120 grad(E)=64.316 E(BOND)=267.271 E(ANGL)=359.207 | | E(IMPR)=96.943 E(VDW )=23.955 E(CDIH)=31.524 E(NOE )=25.220 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1607.785 E(kin)=817.792 temperature=1019.905 | | Etotal =789.993 grad(E)=65.480 E(BOND)=240.854 E(ANGL)=387.239 | | E(IMPR)=77.445 E(VDW )=24.890 E(CDIH)=36.061 E(NOE )=23.504 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1578.069 E(kin)=794.318 temperature=990.629 | | Etotal =783.751 grad(E)=66.076 E(BOND)=264.488 E(ANGL)=377.185 | | E(IMPR)=73.856 E(VDW )=25.634 E(CDIH)=28.586 E(NOE )=14.003 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1579.475 E(kin)=839.852 temperature=1047.418 | | Etotal =739.623 grad(E)=64.726 E(BOND)=258.382 E(ANGL)=336.930 | | E(IMPR)=69.583 E(VDW )=26.039 E(CDIH)=31.153 E(NOE )=17.536 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1619.631 E(kin)=796.929 temperature=993.886 | | Etotal =822.702 grad(E)=65.249 E(BOND)=250.147 E(ANGL)=416.319 | | E(IMPR)=73.112 E(VDW )=23.480 E(CDIH)=34.772 E(NOE )=24.872 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1623.537 E(kin)=743.973 temperature=927.842 | | Etotal =879.564 grad(E)=69.666 E(BOND)=293.102 E(ANGL)=418.371 | | E(IMPR)=95.994 E(VDW )=22.760 E(CDIH)=33.589 E(NOE )=15.748 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1604.218 E(kin)=824.602 temperature=1028.398 | | Etotal =779.616 grad(E)=64.903 E(BOND)=263.942 E(ANGL)=354.635 | | E(IMPR)=76.030 E(VDW )=21.094 E(CDIH)=39.476 E(NOE )=24.439 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1611.325 E(kin)=826.970 temperature=1031.352 | | Etotal =784.355 grad(E)=64.364 E(BOND)=273.319 E(ANGL)=360.289 | | E(IMPR)=68.809 E(VDW )=19.603 E(CDIH)=41.530 E(NOE )=20.804 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1576.348 E(kin)=805.623 temperature=1004.729 | | Etotal =770.725 grad(E)=65.581 E(BOND)=273.061 E(ANGL)=354.136 | | E(IMPR)=71.614 E(VDW )=18.219 E(CDIH)=32.618 E(NOE )=21.077 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1612.452 E(kin)=820.373 temperature=1023.124 | | Etotal =792.080 grad(E)=67.425 E(BOND)=234.047 E(ANGL)=393.400 | | E(IMPR)=83.588 E(VDW )=17.889 E(CDIH)=44.438 E(NOE )=18.718 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1626.370 E(kin)=801.634 temperature=999.754 | | Etotal =824.736 grad(E)=66.808 E(BOND)=275.204 E(ANGL)=380.516 | | E(IMPR)=73.227 E(VDW )=17.923 E(CDIH)=60.526 E(NOE )=17.340 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1590.576 E(kin)=790.136 temperature=985.414 | | Etotal =800.440 grad(E)=69.981 E(BOND)=281.444 E(ANGL)=363.963 | | E(IMPR)=90.879 E(VDW )=18.084 E(CDIH)=32.688 E(NOE )=13.382 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1584.545 E(kin)=853.912 temperature=1064.952 | | Etotal =730.633 grad(E)=65.413 E(BOND)=224.018 E(ANGL)=372.053 | | E(IMPR)=72.262 E(VDW )=17.236 E(CDIH)=32.525 E(NOE )=12.539 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1628.626 E(kin)=769.578 temperature=959.776 | | Etotal =859.048 grad(E)=68.454 E(BOND)=269.176 E(ANGL)=401.256 | | E(IMPR)=111.561 E(VDW )=14.808 E(CDIH)=35.943 E(NOE )=26.304 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1631.785 E(kin)=774.757 temperature=966.234 | | Etotal =857.028 grad(E)=67.159 E(BOND)=292.481 E(ANGL)=372.964 | | E(IMPR)=120.317 E(VDW )=15.423 E(CDIH)=35.464 E(NOE )=20.378 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1591.437 E(kin)=816.020 temperature=1017.695 | | Etotal =775.417 grad(E)=66.024 E(BOND)=242.329 E(ANGL)=362.500 | | E(IMPR)=90.922 E(VDW )=16.088 E(CDIH)=34.962 E(NOE )=28.616 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1600.583 E(kin)=790.483 temperature=985.847 | | Etotal =810.100 grad(E)=67.497 E(BOND)=264.479 E(ANGL)=377.090 | | E(IMPR)=83.352 E(VDW )=17.353 E(CDIH)=42.056 E(NOE )=25.769 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1616.721 E(kin)=750.417 temperature=935.879 | | Etotal =866.303 grad(E)=70.443 E(BOND)=304.440 E(ANGL)=390.568 | | E(IMPR)=89.502 E(VDW )=18.568 E(CDIH)=35.611 E(NOE )=27.614 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1580.315 E(kin)=805.264 temperature=1004.281 | | Etotal =775.050 grad(E)=66.256 E(BOND)=265.983 E(ANGL)=380.478 | | E(IMPR)=69.789 E(VDW )=18.236 E(CDIH)=26.559 E(NOE )=14.004 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1612.272 E(kin)=832.371 temperature=1038.087 | | Etotal =779.901 grad(E)=68.388 E(BOND)=261.386 E(ANGL)=350.590 | | E(IMPR)=105.841 E(VDW )=16.550 E(CDIH)=32.336 E(NOE )=13.197 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1632.592 E(kin)=817.909 temperature=1020.051 | | Etotal =814.683 grad(E)=65.383 E(BOND)=261.798 E(ANGL)=411.097 | | E(IMPR)=81.589 E(VDW )=15.752 E(CDIH)=33.416 E(NOE )=11.031 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1606.733 E(kin)=772.362 temperature=963.247 | | Etotal =834.370 grad(E)=67.041 E(BOND)=271.342 E(ANGL)=413.963 | | E(IMPR)=82.307 E(VDW )=15.268 E(CDIH)=32.416 E(NOE )=19.074 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1598.555 E(kin)=816.352 temperature=1018.109 | | Etotal =782.203 grad(E)=66.227 E(BOND)=243.220 E(ANGL)=357.930 | | E(IMPR)=109.658 E(VDW )=16.359 E(CDIH)=35.427 E(NOE )=19.609 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1579.980 E(kin)=819.733 temperature=1022.326 | | Etotal =760.246 grad(E)=64.605 E(BOND)=283.817 E(ANGL)=347.319 | | E(IMPR)=72.830 E(VDW )=16.695 E(CDIH)=23.733 E(NOE )=15.853 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1598.413 E(kin)=790.840 temperature=986.292 | | Etotal =807.573 grad(E)=66.969 E(BOND)=270.905 E(ANGL)=385.122 | | E(IMPR)=93.922 E(VDW )=16.471 E(CDIH)=27.587 E(NOE )=13.567 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1566.951 E(kin)=827.857 temperature=1032.457 | | Etotal =739.094 grad(E)=63.278 E(BOND)=247.419 E(ANGL)=369.555 | | E(IMPR)=60.937 E(VDW )=15.185 E(CDIH)=30.945 E(NOE )=15.052 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1587.822 E(kin)=833.098 temperature=1038.994 | | Etotal =754.724 grad(E)=63.232 E(BOND)=230.184 E(ANGL)=374.492 | | E(IMPR)=94.452 E(VDW )=15.398 E(CDIH)=23.209 E(NOE )=16.990 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1565.884 E(kin)=782.848 temperature=976.324 | | Etotal =783.036 grad(E)=65.013 E(BOND)=269.602 E(ANGL)=359.180 | | E(IMPR)=80.664 E(VDW )=14.639 E(CDIH)=31.179 E(NOE )=27.772 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1578.638 E(kin)=796.081 temperature=992.828 | | Etotal =782.557 grad(E)=66.225 E(BOND)=277.406 E(ANGL)=358.308 | | E(IMPR)=82.982 E(VDW )=15.589 E(CDIH)=33.249 E(NOE )=15.024 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1587.711 E(kin)=790.141 temperature=985.421 | | Etotal =797.569 grad(E)=64.971 E(BOND)=260.001 E(ANGL)=401.190 | | E(IMPR)=79.960 E(VDW )=14.318 E(CDIH)=33.116 E(NOE )=8.985 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1578.582 E(kin)=788.659 temperature=983.571 | | Etotal =789.923 grad(E)=64.504 E(BOND)=252.119 E(ANGL)=389.247 | | E(IMPR)=95.788 E(VDW )=16.097 E(CDIH)=24.516 E(NOE )=12.156 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1607.371 E(kin)=812.474 temperature=1013.273 | | Etotal =794.896 grad(E)=65.877 E(BOND)=266.147 E(ANGL)=384.340 | | E(IMPR)=87.240 E(VDW )=17.479 E(CDIH)=26.015 E(NOE )=13.675 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1606.331 E(kin)=808.802 temperature=1008.693 | | Etotal =797.530 grad(E)=64.957 E(BOND)=281.623 E(ANGL)=369.820 | | E(IMPR)=85.641 E(VDW )=19.075 E(CDIH)=26.220 E(NOE )=15.151 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1602.094 E(kin)=840.373 temperature=1048.066 | | Etotal =761.721 grad(E)=64.463 E(BOND)=224.051 E(ANGL)=382.984 | | E(IMPR)=78.629 E(VDW )=20.221 E(CDIH)=27.789 E(NOE )=28.047 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1597.797 E(kin)=812.470 temperature=1013.267 | | Etotal =785.327 grad(E)=65.390 E(BOND)=265.725 E(ANGL)=354.019 | | E(IMPR)=81.996 E(VDW )=22.187 E(CDIH)=39.446 E(NOE )=21.954 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1614.843 E(kin)=790.899 temperature=986.366 | | Etotal =823.944 grad(E)=65.613 E(BOND)=294.460 E(ANGL)=376.057 | | E(IMPR)=77.391 E(VDW )=23.025 E(CDIH)=37.936 E(NOE )=15.075 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1600.923 E(kin)=824.206 temperature=1027.904 | | Etotal =776.716 grad(E)=66.362 E(BOND)=264.712 E(ANGL)=378.916 | | E(IMPR)=67.538 E(VDW )=22.865 E(CDIH)=26.039 E(NOE )=16.645 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1579.279 E(kin)=816.732 temperature=1018.583 | | Etotal =762.547 grad(E)=66.433 E(BOND)=245.148 E(ANGL)=355.736 | | E(IMPR)=91.240 E(VDW )=22.177 E(CDIH)=21.328 E(NOE )=26.917 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1587.580 E(kin)=769.578 temperature=959.775 | | Etotal =818.002 grad(E)=68.421 E(BOND)=288.712 E(ANGL)=391.077 | | E(IMPR)=82.586 E(VDW )=21.559 E(CDIH)=29.611 E(NOE )=4.458 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1568.004 E(kin)=784.670 temperature=978.597 | | Etotal =783.334 grad(E)=62.183 E(BOND)=243.727 E(ANGL)=410.786 | | E(IMPR)=64.674 E(VDW )=19.945 E(CDIH)=22.871 E(NOE )=21.332 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1594.864 E(kin)=780.130 temperature=972.935 | | Etotal =814.734 grad(E)=66.771 E(BOND)=251.584 E(ANGL)=419.741 | | E(IMPR)=80.882 E(VDW )=19.333 E(CDIH)=28.127 E(NOE )=15.067 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1589.459 E(kin)=793.574 temperature=989.702 | | Etotal =795.884 grad(E)=65.060 E(BOND)=297.301 E(ANGL)=362.120 | | E(IMPR)=66.045 E(VDW )=19.045 E(CDIH)=35.015 E(NOE )=16.358 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1624.598 E(kin)=804.651 temperature=1003.516 | | Etotal =819.947 grad(E)=64.322 E(BOND)=257.137 E(ANGL)=398.919 | | E(IMPR)=77.690 E(VDW )=19.942 E(CDIH)=47.033 E(NOE )=19.227 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1632.353 E(kin)=810.102 temperature=1010.314 | | Etotal =822.251 grad(E)=65.555 E(BOND)=281.178 E(ANGL)=385.114 | | E(IMPR)=71.689 E(VDW )=22.318 E(CDIH)=36.220 E(NOE )=25.732 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1622.029 E(kin)=758.670 temperature=946.171 | | Etotal =863.359 grad(E)=66.703 E(BOND)=282.977 E(ANGL)=418.792 | | E(IMPR)=74.145 E(VDW )=23.447 E(CDIH)=32.832 E(NOE )=31.166 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1622.651 E(kin)=776.767 temperature=968.741 | | Etotal =845.883 grad(E)=68.572 E(BOND)=283.601 E(ANGL)=422.811 | | E(IMPR)=59.389 E(VDW )=21.362 E(CDIH)=32.676 E(NOE )=26.046 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1587.723 E(kin)=794.206 temperature=990.490 | | Etotal =793.517 grad(E)=63.075 E(BOND)=263.793 E(ANGL)=389.283 | | E(IMPR)=77.866 E(VDW )=21.724 E(CDIH)=28.447 E(NOE )=12.403 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1598.521 E(kin)=734.359 temperature=915.852 | | Etotal =864.163 grad(E)=68.286 E(BOND)=287.801 E(ANGL)=440.797 | | E(IMPR)=66.629 E(VDW )=21.113 E(CDIH)=26.420 E(NOE )=21.403 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1579.069 E(kin)=815.583 temperature=1017.150 | | Etotal =763.486 grad(E)=62.855 E(BOND)=257.411 E(ANGL)=360.688 | | E(IMPR)=78.411 E(VDW )=19.647 E(CDIH)=23.109 E(NOE )=24.220 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1584.528 E(kin)=765.980 temperature=955.288 | | Etotal =818.548 grad(E)=65.447 E(BOND)=267.992 E(ANGL)=399.415 | | E(IMPR)=68.410 E(VDW )=18.912 E(CDIH)=25.480 E(NOE )=38.339 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1586.644 E(kin)=777.194 temperature=969.273 | | Etotal =809.450 grad(E)=64.922 E(BOND)=224.848 E(ANGL)=411.689 | | E(IMPR)=106.973 E(VDW )=17.602 E(CDIH)=22.623 E(NOE )=25.715 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1572.748 E(kin)=782.176 temperature=975.486 | | Etotal =790.572 grad(E)=65.661 E(BOND)=275.713 E(ANGL)=378.187 | | E(IMPR)=79.280 E(VDW )=17.771 E(CDIH)=23.167 E(NOE )=16.454 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1590.697 E(kin)=830.166 temperature=1035.337 | | Etotal =760.532 grad(E)=62.924 E(BOND)=242.242 E(ANGL)=380.728 | | E(IMPR)=75.206 E(VDW )=18.809 E(CDIH)=31.935 E(NOE )=11.612 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1574.289 E(kin)=774.897 temperature=966.408 | | Etotal =799.392 grad(E)=65.196 E(BOND)=259.262 E(ANGL)=396.672 | | E(IMPR)=64.558 E(VDW )=18.706 E(CDIH)=34.951 E(NOE )=25.244 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1591.785 E(kin)=795.668 temperature=992.313 | | Etotal =796.117 grad(E)=67.566 E(BOND)=247.122 E(ANGL)=402.411 | | E(IMPR)=77.248 E(VDW )=17.765 E(CDIH)=29.315 E(NOE )=22.256 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2842.582 E(kin)=808.889 temperature=1008.801 | | Etotal =2033.693 grad(E)=166.459 E(BOND)=242.528 E(ANGL)=986.979 | | E(IMPR)=739.429 E(VDW )=16.242 E(CDIH)=28.843 E(NOE )=19.672 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1852.916 E(kin)=828.292 temperature=1033.000 | | Etotal =1024.624 grad(E)=113.432 E(BOND)=308.646 E(ANGL)=464.126 | | E(IMPR)=178.314 E(VDW )=16.952 E(CDIH)=32.645 E(NOE )=23.940 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1731.160 E(kin)=810.991 temperature=1011.424 | | Etotal =920.169 grad(E)=104.556 E(BOND)=275.002 E(ANGL)=401.379 | | E(IMPR)=168.663 E(VDW )=17.826 E(CDIH)=33.261 E(NOE )=24.037 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1724.469 E(kin)=783.196 temperature=976.759 | | Etotal =941.273 grad(E)=102.931 E(BOND)=292.956 E(ANGL)=409.089 | | E(IMPR)=172.680 E(VDW )=17.953 E(CDIH)=39.024 E(NOE )=9.571 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1710.566 E(kin)=828.090 temperature=1032.748 | | Etotal =882.476 grad(E)=103.696 E(BOND)=286.316 E(ANGL)=381.502 | | E(IMPR)=143.757 E(VDW )=15.517 E(CDIH)=36.234 E(NOE )=19.149 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1733.542 E(kin)=771.113 temperature=961.690 | | Etotal =962.429 grad(E)=106.639 E(BOND)=317.744 E(ANGL)=412.713 | | E(IMPR)=166.126 E(VDW )=15.181 E(CDIH)=33.887 E(NOE )=16.778 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1728.879 E(kin)=786.476 temperature=980.849 | | Etotal =942.404 grad(E)=106.839 E(BOND)=292.546 E(ANGL)=431.575 | | E(IMPR)=149.605 E(VDW )=15.456 E(CDIH)=34.704 E(NOE )=18.517 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1706.517 E(kin)=802.129 temperature=1000.370 | | Etotal =904.388 grad(E)=97.947 E(BOND)=260.857 E(ANGL)=438.207 | | E(IMPR)=137.796 E(VDW )=16.605 E(CDIH)=34.417 E(NOE )=16.505 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1713.453 E(kin)=799.010 temperature=996.481 | | Etotal =914.443 grad(E)=99.667 E(BOND)=310.800 E(ANGL)=399.578 | | E(IMPR)=135.027 E(VDW )=17.925 E(CDIH)=31.389 E(NOE )=19.725 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1722.017 E(kin)=837.520 temperature=1044.508 | | Etotal =884.497 grad(E)=100.852 E(BOND)=242.450 E(ANGL)=439.453 | | E(IMPR)=139.482 E(VDW )=18.539 E(CDIH)=31.865 E(NOE )=12.707 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1726.078 E(kin)=814.782 temperature=1016.151 | | Etotal =911.296 grad(E)=103.403 E(BOND)=294.201 E(ANGL)=403.404 | | E(IMPR)=141.973 E(VDW )=18.794 E(CDIH)=41.744 E(NOE )=11.180 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1730.132 E(kin)=773.615 temperature=964.809 | | Etotal =956.517 grad(E)=106.912 E(BOND)=314.116 E(ANGL)=426.407 | | E(IMPR)=143.811 E(VDW )=16.936 E(CDIH)=37.135 E(NOE )=18.113 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1712.730 E(kin)=814.916 temperature=1016.318 | | Etotal =897.814 grad(E)=98.631 E(BOND)=299.063 E(ANGL)=404.108 | | E(IMPR)=123.379 E(VDW )=14.340 E(CDIH)=35.657 E(NOE )=21.268 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1713.427 E(kin)=813.095 temperature=1014.047 | | Etotal =900.332 grad(E)=106.969 E(BOND)=257.557 E(ANGL)=382.067 | | E(IMPR)=192.131 E(VDW )=12.941 E(CDIH)=33.941 E(NOE )=21.694 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1751.335 E(kin)=777.503 temperature=969.658 | | Etotal =973.832 grad(E)=107.557 E(BOND)=277.231 E(ANGL)=453.807 | | E(IMPR)=162.679 E(VDW )=12.774 E(CDIH)=40.312 E(NOE )=27.030 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1701.455 E(kin)=864.194 temperature=1077.775 | | Etotal =837.261 grad(E)=92.382 E(BOND)=262.641 E(ANGL)=385.561 | | E(IMPR)=115.294 E(VDW )=12.853 E(CDIH)=41.914 E(NOE )=18.998 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1714.926 E(kin)=808.725 temperature=1008.597 | | Etotal =906.202 grad(E)=97.796 E(BOND)=306.042 E(ANGL)=403.896 | | E(IMPR)=131.499 E(VDW )=13.582 E(CDIH)=33.572 E(NOE )=17.610 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1720.342 E(kin)=771.799 temperature=962.545 | | Etotal =948.544 grad(E)=102.543 E(BOND)=299.835 E(ANGL)=452.416 | | E(IMPR)=133.025 E(VDW )=14.666 E(CDIH)=31.917 E(NOE )=16.686 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1712.082 E(kin)=835.020 temperature=1041.390 | | Etotal =877.062 grad(E)=97.115 E(BOND)=327.356 E(ANGL)=374.704 | | E(IMPR)=108.587 E(VDW )=15.731 E(CDIH)=30.991 E(NOE )=19.693 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1709.982 E(kin)=803.462 temperature=1002.034 | | Etotal =906.520 grad(E)=100.940 E(BOND)=276.064 E(ANGL)=429.394 | | E(IMPR)=128.513 E(VDW )=17.647 E(CDIH)=32.647 E(NOE )=22.255 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1706.607 E(kin)=840.337 temperature=1048.022 | | Etotal =866.269 grad(E)=97.385 E(BOND)=272.990 E(ANGL)=381.727 | | E(IMPR)=144.057 E(VDW )=19.142 E(CDIH)=25.692 E(NOE )=22.660 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1726.143 E(kin)=824.624 temperature=1028.425 | | Etotal =901.519 grad(E)=104.881 E(BOND)=289.196 E(ANGL)=401.769 | | E(IMPR)=141.767 E(VDW )=20.151 E(CDIH)=28.123 E(NOE )=20.514 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1708.857 E(kin)=826.754 temperature=1031.082 | | Etotal =882.103 grad(E)=95.560 E(BOND)=319.164 E(ANGL)=393.159 | | E(IMPR)=92.747 E(VDW )=20.837 E(CDIH)=34.990 E(NOE )=21.207 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1712.430 E(kin)=769.029 temperature=959.090 | | Etotal =943.402 grad(E)=102.258 E(BOND)=306.789 E(ANGL)=387.884 | | E(IMPR)=176.236 E(VDW )=19.800 E(CDIH)=29.077 E(NOE )=23.616 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1708.698 E(kin)=806.668 temperature=1006.031 | | Etotal =902.030 grad(E)=104.043 E(BOND)=296.447 E(ANGL)=403.483 | | E(IMPR)=132.848 E(VDW )=18.699 E(CDIH)=26.918 E(NOE )=23.635 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1698.300 E(kin)=792.464 temperature=988.318 | | Etotal =905.836 grad(E)=103.368 E(BOND)=295.606 E(ANGL)=411.564 | | E(IMPR)=136.788 E(VDW )=17.756 E(CDIH)=24.417 E(NOE )=19.705 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1710.187 E(kin)=768.372 temperature=958.271 | | Etotal =941.815 grad(E)=102.767 E(BOND)=351.409 E(ANGL)=390.131 | | E(IMPR)=124.152 E(VDW )=17.875 E(CDIH)=31.514 E(NOE )=26.734 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1719.830 E(kin)=840.022 temperature=1047.629 | | Etotal =879.807 grad(E)=101.202 E(BOND)=238.433 E(ANGL)=439.243 | | E(IMPR)=122.634 E(VDW )=18.185 E(CDIH)=37.655 E(NOE )=23.657 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1722.171 E(kin)=818.848 temperature=1021.222 | | Etotal =903.323 grad(E)=100.810 E(BOND)=284.439 E(ANGL)=413.753 | | E(IMPR)=130.827 E(VDW )=17.646 E(CDIH)=40.416 E(NOE )=16.242 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1707.087 E(kin)=806.153 temperature=1005.389 | | Etotal =900.934 grad(E)=100.622 E(BOND)=273.039 E(ANGL)=420.746 | | E(IMPR)=138.860 E(VDW )=16.871 E(CDIH)=37.279 E(NOE )=14.140 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1728.572 E(kin)=828.682 temperature=1033.486 | | Etotal =899.890 grad(E)=99.879 E(BOND)=230.791 E(ANGL)=456.542 | | E(IMPR)=139.936 E(VDW )=17.111 E(CDIH)=38.213 E(NOE )=17.299 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1754.467 E(kin)=820.223 temperature=1022.936 | | Etotal =934.245 grad(E)=105.609 E(BOND)=277.645 E(ANGL)=433.309 | | E(IMPR)=139.728 E(VDW )=17.905 E(CDIH)=48.859 E(NOE )=16.799 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1727.887 E(kin)=721.392 temperature=899.680 | | Etotal =1006.495 grad(E)=107.341 E(BOND)=328.682 E(ANGL)=476.110 | | E(IMPR)=127.239 E(VDW )=17.404 E(CDIH)=38.226 E(NOE )=18.834 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1730.696 E(kin)=794.332 temperature=990.647 | | Etotal =936.363 grad(E)=103.094 E(BOND)=301.252 E(ANGL)=418.126 | | E(IMPR)=129.532 E(VDW )=16.573 E(CDIH)=38.326 E(NOE )=32.554 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1729.790 E(kin)=769.369 temperature=959.514 | | Etotal =960.421 grad(E)=107.308 E(BOND)=298.755 E(ANGL)=430.123 | | E(IMPR)=159.918 E(VDW )=15.114 E(CDIH)=32.139 E(NOE )=24.373 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1730.651 E(kin)=811.317 temperature=1011.830 | | Etotal =919.335 grad(E)=100.567 E(BOND)=275.357 E(ANGL)=427.691 | | E(IMPR)=148.393 E(VDW )=16.410 E(CDIH)=33.613 E(NOE )=17.871 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1690.167 E(kin)=838.103 temperature=1045.236 | | Etotal =852.065 grad(E)=97.927 E(BOND)=261.486 E(ANGL)=386.209 | | E(IMPR)=134.650 E(VDW )=16.001 E(CDIH)=38.329 E(NOE )=15.389 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1725.064 E(kin)=783.943 temperature=977.690 | | Etotal =941.121 grad(E)=101.209 E(BOND)=288.714 E(ANGL)=462.758 | | E(IMPR)=118.509 E(VDW )=14.091 E(CDIH)=43.095 E(NOE )=13.954 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1715.298 E(kin)=779.795 temperature=972.517 | | Etotal =935.503 grad(E)=100.838 E(BOND)=293.490 E(ANGL)=451.150 | | E(IMPR)=117.772 E(VDW )=15.024 E(CDIH)=48.708 E(NOE )=9.359 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1702.449 E(kin)=817.249 temperature=1019.228 | | Etotal =885.200 grad(E)=103.623 E(BOND)=312.484 E(ANGL)=369.226 | | E(IMPR)=126.782 E(VDW )=15.279 E(CDIH)=38.831 E(NOE )=22.598 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1700.221 E(kin)=843.690 temperature=1052.203 | | Etotal =856.531 grad(E)=97.475 E(BOND)=261.139 E(ANGL)=428.526 | | E(IMPR)=104.446 E(VDW )=13.916 E(CDIH)=36.249 E(NOE )=12.254 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1721.042 E(kin)=825.738 temperature=1029.814 | | Etotal =895.304 grad(E)=101.171 E(BOND)=325.020 E(ANGL)=392.238 | | E(IMPR)=108.410 E(VDW )=12.598 E(CDIH)=32.947 E(NOE )=24.091 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1715.528 E(kin)=800.243 temperature=998.018 | | Etotal =915.286 grad(E)=100.698 E(BOND)=297.099 E(ANGL)=403.674 | | E(IMPR)=147.633 E(VDW )=12.038 E(CDIH)=25.695 E(NOE )=29.147 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1680.175 E(kin)=816.660 temperature=1018.493 | | Etotal =863.515 grad(E)=98.566 E(BOND)=255.516 E(ANGL)=413.724 | | E(IMPR)=131.858 E(VDW )=11.961 E(CDIH)=31.490 E(NOE )=18.965 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1681.234 E(kin)=823.603 temperature=1027.152 | | Etotal =857.631 grad(E)=94.168 E(BOND)=273.502 E(ANGL)=419.574 | | E(IMPR)=111.495 E(VDW )=12.356 E(CDIH)=28.410 E(NOE )=12.294 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1726.375 E(kin)=809.227 temperature=1009.223 | | Etotal =917.148 grad(E)=100.908 E(BOND)=289.769 E(ANGL)=443.753 | | E(IMPR)=121.597 E(VDW )=11.845 E(CDIH)=33.808 E(NOE )=16.375 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1715.803 E(kin)=836.284 temperature=1042.967 | | Etotal =879.519 grad(E)=96.188 E(BOND)=278.509 E(ANGL)=418.388 | | E(IMPR)=113.280 E(VDW )=13.133 E(CDIH)=39.197 E(NOE )=17.011 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1728.068 E(kin)=808.188 temperature=1007.927 | | Etotal =919.881 grad(E)=100.955 E(BOND)=262.796 E(ANGL)=460.682 | | E(IMPR)=123.387 E(VDW )=13.390 E(CDIH)=45.656 E(NOE )=13.971 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1712.316 E(kin)=801.417 temperature=999.482 | | Etotal =910.899 grad(E)=96.722 E(BOND)=299.420 E(ANGL)=420.192 | | E(IMPR)=125.897 E(VDW )=13.745 E(CDIH)=36.849 E(NOE )=14.796 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1700.939 E(kin)=811.203 temperature=1011.687 | | Etotal =889.736 grad(E)=99.335 E(BOND)=292.995 E(ANGL)=412.112 | | E(IMPR)=111.853 E(VDW )=13.565 E(CDIH)=28.671 E(NOE )=30.540 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1694.955 E(kin)=815.154 temperature=1016.614 | | Etotal =879.802 grad(E)=98.086 E(BOND)=314.230 E(ANGL)=405.663 | | E(IMPR)=94.575 E(VDW )=13.586 E(CDIH)=31.438 E(NOE )=20.310 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1691.722 E(kin)=775.067 temperature=966.621 | | Etotal =916.654 grad(E)=100.641 E(BOND)=327.630 E(ANGL)=399.785 | | E(IMPR)=125.431 E(VDW )=13.587 E(CDIH)=40.937 E(NOE )=9.284 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1719.226 E(kin)=831.641 temperature=1037.177 | | Etotal =887.584 grad(E)=100.711 E(BOND)=278.411 E(ANGL)=440.484 | | E(IMPR)=93.447 E(VDW )=13.919 E(CDIH)=50.327 E(NOE )=10.996 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1725.540 E(kin)=828.357 temperature=1033.081 | | Etotal =897.183 grad(E)=100.460 E(BOND)=284.627 E(ANGL)=423.099 | | E(IMPR)=108.789 E(VDW )=14.407 E(CDIH)=50.405 E(NOE )=15.856 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1697.362 E(kin)=833.864 temperature=1039.948 | | Etotal =863.498 grad(E)=94.839 E(BOND)=266.662 E(ANGL)=424.233 | | E(IMPR)=98.928 E(VDW )=14.579 E(CDIH)=42.725 E(NOE )=16.371 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1744.037 E(kin)=781.420 temperature=974.544 | | Etotal =962.617 grad(E)=105.674 E(BOND)=313.433 E(ANGL)=427.646 | | E(IMPR)=151.303 E(VDW )=14.729 E(CDIH)=40.766 E(NOE )=14.740 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1720.412 E(kin)=833.533 temperature=1039.537 | | Etotal =886.879 grad(E)=104.024 E(BOND)=284.385 E(ANGL)=423.136 | | E(IMPR)=119.332 E(VDW )=14.550 E(CDIH)=34.992 E(NOE )=10.484 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1685.527 E(kin)=815.205 temperature=1016.679 | | Etotal =870.322 grad(E)=100.331 E(BOND)=287.404 E(ANGL)=417.696 | | E(IMPR)=99.695 E(VDW )=14.284 E(CDIH)=30.927 E(NOE )=20.317 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1683.458 E(kin)=805.409 temperature=1004.461 | | Etotal =878.050 grad(E)=97.328 E(BOND)=275.829 E(ANGL)=417.461 | | E(IMPR)=121.140 E(VDW )=13.656 E(CDIH)=31.938 E(NOE )=18.026 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1720.518 E(kin)=841.878 temperature=1049.943 | | Etotal =878.640 grad(E)=101.081 E(BOND)=280.031 E(ANGL)=413.527 | | E(IMPR)=110.083 E(VDW )=12.655 E(CDIH)=31.861 E(NOE )=30.483 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1728.294 E(kin)=800.982 temperature=998.940 | | Etotal =927.312 grad(E)=99.687 E(BOND)=285.114 E(ANGL)=449.894 | | E(IMPR)=128.388 E(VDW )=13.605 E(CDIH)=35.768 E(NOE )=14.543 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1716.460 E(kin)=838.728 temperature=1046.015 | | Etotal =877.732 grad(E)=98.778 E(BOND)=302.213 E(ANGL)=406.921 | | E(IMPR)=97.803 E(VDW )=13.672 E(CDIH)=35.445 E(NOE )=21.678 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1691.519 E(kin)=840.770 temperature=1048.562 | | Etotal =850.749 grad(E)=95.594 E(BOND)=273.480 E(ANGL)=404.542 | | E(IMPR)=106.646 E(VDW )=13.433 E(CDIH)=33.956 E(NOE )=18.693 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1693.892 E(kin)=794.199 temperature=990.481 | | Etotal =899.693 grad(E)=97.668 E(BOND)=312.509 E(ANGL)=396.478 | | E(IMPR)=122.473 E(VDW )=12.594 E(CDIH)=35.950 E(NOE )=19.689 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1717.404 E(kin)=774.633 temperature=966.079 | | Etotal =942.771 grad(E)=102.496 E(BOND)=320.185 E(ANGL)=449.017 | | E(IMPR)=106.897 E(VDW )=12.528 E(CDIH)=37.186 E(NOE )=16.958 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1711.971 E(kin)=790.606 temperature=986.000 | | Etotal =921.365 grad(E)=100.954 E(BOND)=341.479 E(ANGL)=387.440 | | E(IMPR)=110.634 E(VDW )=13.902 E(CDIH)=36.568 E(NOE )=31.343 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1697.194 E(kin)=778.959 temperature=971.475 | | Etotal =918.235 grad(E)=99.054 E(BOND)=312.130 E(ANGL)=420.506 | | E(IMPR)=121.325 E(VDW )=15.007 E(CDIH)=35.969 E(NOE )=13.298 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1723.696 E(kin)=790.022 temperature=985.272 | | Etotal =933.673 grad(E)=103.308 E(BOND)=326.653 E(ANGL)=398.304 | | E(IMPR)=127.951 E(VDW )=16.001 E(CDIH)=39.409 E(NOE )=25.356 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1729.761 E(kin)=792.320 temperature=988.137 | | Etotal =937.442 grad(E)=105.574 E(BOND)=366.329 E(ANGL)=389.634 | | E(IMPR)=105.977 E(VDW )=15.932 E(CDIH)=34.745 E(NOE )=24.824 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1714.540 E(kin)=827.466 temperature=1031.970 | | Etotal =887.073 grad(E)=103.691 E(BOND)=294.262 E(ANGL)=401.022 | | E(IMPR)=116.634 E(VDW )=15.105 E(CDIH)=37.071 E(NOE )=22.981 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1722.541 E(kin)=819.727 temperature=1022.318 | | Etotal =902.814 grad(E)=101.333 E(BOND)=283.292 E(ANGL)=424.701 | | E(IMPR)=116.461 E(VDW )=15.333 E(CDIH)=38.508 E(NOE )=24.518 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1724.438 E(kin)=824.426 temperature=1028.178 | | Etotal =900.012 grad(E)=100.319 E(BOND)=291.058 E(ANGL)=423.859 | | E(IMPR)=107.579 E(VDW )=15.136 E(CDIH)=39.473 E(NOE )=22.907 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1754.098 E(kin)=818.823 temperature=1021.191 | | Etotal =935.275 grad(E)=105.452 E(BOND)=309.460 E(ANGL)=430.217 | | E(IMPR)=117.916 E(VDW )=14.759 E(CDIH)=35.961 E(NOE )=26.961 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1754.037 E(kin)=779.529 temperature=972.186 | | Etotal =974.508 grad(E)=105.580 E(BOND)=301.010 E(ANGL)=444.390 | | E(IMPR)=135.945 E(VDW )=14.772 E(CDIH)=44.906 E(NOE )=33.485 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1719.819 E(kin)=809.368 temperature=1009.399 | | Etotal =910.451 grad(E)=99.527 E(BOND)=269.263 E(ANGL)=434.682 | | E(IMPR)=125.089 E(VDW )=14.482 E(CDIH)=46.391 E(NOE )=20.543 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1718.491 E(kin)=821.812 temperature=1024.918 | | Etotal =896.679 grad(E)=98.300 E(BOND)=279.071 E(ANGL)=443.273 | | E(IMPR)=93.192 E(VDW )=14.690 E(CDIH)=47.369 E(NOE )=19.083 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1709.881 E(kin)=824.037 temperature=1027.694 | | Etotal =885.844 grad(E)=98.188 E(BOND)=318.484 E(ANGL)=383.072 | | E(IMPR)=110.392 E(VDW )=14.587 E(CDIH)=44.314 E(NOE )=14.996 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1712.235 E(kin)=787.369 temperature=981.963 | | Etotal =924.866 grad(E)=103.728 E(BOND)=292.868 E(ANGL)=441.360 | | E(IMPR)=115.077 E(VDW )=14.729 E(CDIH)=43.210 E(NOE )=17.622 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1734.539 E(kin)=780.372 temperature=973.237 | | Etotal =954.167 grad(E)=106.109 E(BOND)=330.152 E(ANGL)=437.885 | | E(IMPR)=103.941 E(VDW )=14.868 E(CDIH)=42.054 E(NOE )=25.267 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1707.772 E(kin)=813.222 temperature=1014.206 | | Etotal =894.550 grad(E)=102.938 E(BOND)=287.995 E(ANGL)=424.275 | | E(IMPR)=109.095 E(VDW )=15.253 E(CDIH)=33.050 E(NOE )=24.882 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1714.406 E(kin)=775.517 temperature=967.182 | | Etotal =938.889 grad(E)=106.305 E(BOND)=310.012 E(ANGL)=438.467 | | E(IMPR)=122.466 E(VDW )=14.603 E(CDIH)=34.064 E(NOE )=19.278 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1724.167 E(kin)=785.462 temperature=979.585 | | Etotal =938.705 grad(E)=106.070 E(BOND)=296.572 E(ANGL)=423.561 | | E(IMPR)=134.484 E(VDW )=15.018 E(CDIH)=44.981 E(NOE )=24.089 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1732.099 E(kin)=788.814 temperature=983.765 | | Etotal =943.285 grad(E)=102.662 E(BOND)=331.930 E(ANGL)=424.010 | | E(IMPR)=102.620 E(VDW )=15.384 E(CDIH)=47.247 E(NOE )=22.094 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1721.852 E(kin)=802.440 temperature=1000.759 | | Etotal =919.412 grad(E)=101.206 E(BOND)=304.683 E(ANGL)=411.022 | | E(IMPR)=113.443 E(VDW )=14.969 E(CDIH)=45.470 E(NOE )=29.824 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1737.394 E(kin)=770.092 temperature=960.416 | | Etotal =967.302 grad(E)=103.398 E(BOND)=337.618 E(ANGL)=427.114 | | E(IMPR)=117.314 E(VDW )=15.145 E(CDIH)=35.035 E(NOE )=35.076 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1725.983 E(kin)=761.432 temperature=949.616 | | Etotal =964.551 grad(E)=104.745 E(BOND)=298.156 E(ANGL)=461.697 | | E(IMPR)=121.698 E(VDW )=15.477 E(CDIH)=39.574 E(NOE )=27.948 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1690.649 E(kin)=791.555 temperature=987.183 | | Etotal =899.094 grad(E)=99.292 E(BOND)=286.053 E(ANGL)=436.065 | | E(IMPR)=115.326 E(VDW )=14.855 E(CDIH)=27.286 E(NOE )=19.511 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1675.527 E(kin)=843.173 temperature=1051.558 | | Etotal =832.355 grad(E)=95.496 E(BOND)=310.195 E(ANGL)=328.828 | | E(IMPR)=132.024 E(VDW )=16.233 E(CDIH)=27.628 E(NOE )=17.446 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1685.700 E(kin)=806.417 temperature=1005.719 | | Etotal =879.282 grad(E)=100.512 E(BOND)=270.049 E(ANGL)=415.176 | | E(IMPR)=136.767 E(VDW )=17.369 E(CDIH)=27.346 E(NOE )=12.576 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1692.938 E(kin)=784.268 temperature=978.096 | | Etotal =908.670 grad(E)=99.530 E(BOND)=286.587 E(ANGL)=433.707 | | E(IMPR)=116.048 E(VDW )=16.875 E(CDIH)=32.200 E(NOE )=23.254 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1684.773 E(kin)=811.639 temperature=1012.231 | | Etotal =873.134 grad(E)=99.418 E(BOND)=281.555 E(ANGL)=430.688 | | E(IMPR)=104.783 E(VDW )=16.713 E(CDIH)=32.257 E(NOE )=7.137 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1684.828 E(kin)=778.624 temperature=971.056 | | Etotal =906.205 grad(E)=100.303 E(BOND)=281.838 E(ANGL)=439.197 | | E(IMPR)=112.633 E(VDW )=16.196 E(CDIH)=30.145 E(NOE )=26.196 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1715.634 E(kin)=811.307 temperature=1011.818 | | Etotal =904.327 grad(E)=101.069 E(BOND)=281.049 E(ANGL)=457.848 | | E(IMPR)=88.399 E(VDW )=15.894 E(CDIH)=32.523 E(NOE )=28.614 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1719.125 E(kin)=820.497 temperature=1023.278 | | Etotal =898.629 grad(E)=103.218 E(BOND)=299.257 E(ANGL)=426.678 | | E(IMPR)=97.508 E(VDW )=15.736 E(CDIH)=37.515 E(NOE )=21.933 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1705.251 E(kin)=799.490 temperature=997.079 | | Etotal =905.761 grad(E)=97.767 E(BOND)=283.459 E(ANGL)=447.720 | | E(IMPR)=90.170 E(VDW )=15.829 E(CDIH)=44.042 E(NOE )=24.543 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1720.271 E(kin)=829.498 temperature=1034.504 | | Etotal =890.774 grad(E)=101.405 E(BOND)=321.989 E(ANGL)=409.716 | | E(IMPR)=88.204 E(VDW )=16.179 E(CDIH)=39.202 E(NOE )=15.484 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1689.257 E(kin)=811.380 temperature=1011.908 | | Etotal =877.877 grad(E)=96.941 E(BOND)=297.202 E(ANGL)=398.045 | | E(IMPR)=106.209 E(VDW )=16.076 E(CDIH)=33.304 E(NOE )=27.041 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1700.587 E(kin)=816.267 temperature=1018.003 | | Etotal =884.321 grad(E)=100.927 E(BOND)=295.368 E(ANGL)=409.404 | | E(IMPR)=107.145 E(VDW )=14.813 E(CDIH)=35.843 E(NOE )=21.748 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1697.406 E(kin)=774.176 temperature=965.510 | | Etotal =923.230 grad(E)=102.081 E(BOND)=332.194 E(ANGL)=411.341 | | E(IMPR)=119.802 E(VDW )=14.752 E(CDIH)=32.950 E(NOE )=12.190 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1721.959 E(kin)=802.533 temperature=1000.875 | | Etotal =919.426 grad(E)=103.036 E(BOND)=321.771 E(ANGL)=411.216 | | E(IMPR)=109.614 E(VDW )=14.531 E(CDIH)=44.931 E(NOE )=17.364 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1711.090 E(kin)=796.288 temperature=993.087 | | Etotal =914.802 grad(E)=101.208 E(BOND)=304.309 E(ANGL)=427.788 | | E(IMPR)=109.427 E(VDW )=14.550 E(CDIH)=40.022 E(NOE )=18.706 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1681.382 E(kin)=784.447 temperature=978.319 | | Etotal =896.934 grad(E)=98.902 E(BOND)=262.730 E(ANGL)=477.011 | | E(IMPR)=92.941 E(VDW )=13.343 E(CDIH)=38.021 E(NOE )=12.889 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1712.686 E(kin)=802.134 temperature=1000.378 | | Etotal =910.552 grad(E)=101.615 E(BOND)=305.099 E(ANGL)=399.197 | | E(IMPR)=120.950 E(VDW )=13.419 E(CDIH)=46.562 E(NOE )=25.324 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1736.718 E(kin)=794.876 temperature=991.325 | | Etotal =941.842 grad(E)=101.844 E(BOND)=309.631 E(ANGL)=446.728 | | E(IMPR)=98.897 E(VDW )=12.892 E(CDIH)=38.840 E(NOE )=34.854 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1717.163 E(kin)=813.299 temperature=1014.302 | | Etotal =903.864 grad(E)=103.782 E(BOND)=327.094 E(ANGL)=384.181 | | E(IMPR)=126.692 E(VDW )=13.021 E(CDIH)=32.175 E(NOE )=20.701 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1717.876 E(kin)=822.042 temperature=1025.206 | | Etotal =895.834 grad(E)=102.353 E(BOND)=337.969 E(ANGL)=337.091 | | E(IMPR)=137.254 E(VDW )=13.533 E(CDIH)=36.835 E(NOE )=33.152 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1712.868 E(kin)=777.389 temperature=969.516 | | Etotal =935.479 grad(E)=101.235 E(BOND)=293.018 E(ANGL)=481.045 | | E(IMPR)=96.343 E(VDW )=14.021 E(CDIH)=33.120 E(NOE )=17.932 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1735.665 E(kin)=806.536 temperature=1005.867 | | Etotal =929.130 grad(E)=105.707 E(BOND)=299.037 E(ANGL)=419.394 | | E(IMPR)=136.555 E(VDW )=13.360 E(CDIH)=31.093 E(NOE )=29.691 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1694.020 E(kin)=800.925 temperature=998.869 | | Etotal =893.095 grad(E)=100.508 E(BOND)=330.080 E(ANGL)=381.717 | | E(IMPR)=120.421 E(VDW )=13.623 E(CDIH)=30.979 E(NOE )=16.275 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1694.012 E(kin)=838.970 temperature=1046.318 | | Etotal =855.042 grad(E)=95.231 E(BOND)=294.538 E(ANGL)=396.973 | | E(IMPR)=97.487 E(VDW )=13.330 E(CDIH)=36.527 E(NOE )=16.187 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1679.979 E(kin)=785.299 temperature=979.381 | | Etotal =894.681 grad(E)=102.146 E(BOND)=318.401 E(ANGL)=400.664 | | E(IMPR)=106.318 E(VDW )=13.376 E(CDIH)=31.597 E(NOE )=24.324 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1695.687 E(kin)=796.896 temperature=993.845 | | Etotal =898.790 grad(E)=102.361 E(BOND)=328.353 E(ANGL)=401.948 | | E(IMPR)=104.397 E(VDW )=13.792 E(CDIH)=32.195 E(NOE )=18.106 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1700.489 E(kin)=756.288 temperature=943.201 | | Etotal =944.201 grad(E)=100.106 E(BOND)=331.338 E(ANGL)=431.809 | | E(IMPR)=110.067 E(VDW )=14.117 E(CDIH)=33.253 E(NOE )=23.618 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1700.667 E(kin)=773.802 temperature=965.043 | | Etotal =926.865 grad(E)=103.351 E(BOND)=312.723 E(ANGL)=440.758 | | E(IMPR)=113.742 E(VDW )=13.901 E(CDIH)=30.042 E(NOE )=15.698 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1711.313 E(kin)=770.301 temperature=960.677 | | Etotal =941.012 grad(E)=102.069 E(BOND)=342.734 E(ANGL)=402.469 | | E(IMPR)=116.013 E(VDW )=13.096 E(CDIH)=36.188 E(NOE )=30.513 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1704.830 E(kin)=808.818 temperature=1008.713 | | Etotal =896.012 grad(E)=101.164 E(BOND)=311.615 E(ANGL)=424.786 | | E(IMPR)=91.825 E(VDW )=14.456 E(CDIH)=38.890 E(NOE )=14.439 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1721.659 E(kin)=808.534 temperature=1008.359 | | Etotal =913.125 grad(E)=100.245 E(BOND)=326.621 E(ANGL)=413.557 | | E(IMPR)=99.259 E(VDW )=13.438 E(CDIH)=42.669 E(NOE )=17.581 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1708.871 E(kin)=841.296 temperature=1049.217 | | Etotal =867.576 grad(E)=98.215 E(BOND)=304.887 E(ANGL)=411.110 | | E(IMPR)=91.542 E(VDW )=12.864 E(CDIH)=32.211 E(NOE )=14.962 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1677.208 E(kin)=813.290 temperature=1014.291 | | Etotal =863.918 grad(E)=97.505 E(BOND)=310.698 E(ANGL)=385.035 | | E(IMPR)=116.965 E(VDW )=13.048 E(CDIH)=28.616 E(NOE )=9.557 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1710.471 E(kin)=756.133 temperature=943.007 | | Etotal =954.339 grad(E)=103.214 E(BOND)=324.951 E(ANGL)=430.238 | | E(IMPR)=140.663 E(VDW )=11.913 E(CDIH)=29.303 E(NOE )=17.270 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1679.670 E(kin)=861.552 temperature=1074.480 | | Etotal =818.118 grad(E)=97.201 E(BOND)=252.870 E(ANGL)=412.176 | | E(IMPR)=95.091 E(VDW )=12.308 E(CDIH)=33.452 E(NOE )=12.221 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1692.604 E(kin)=798.740 temperature=996.144 | | Etotal =893.864 grad(E)=98.778 E(BOND)=271.171 E(ANGL)=452.891 | | E(IMPR)=105.169 E(VDW )=13.206 E(CDIH)=25.829 E(NOE )=25.599 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1724.242 E(kin)=788.986 temperature=983.980 | | Etotal =935.256 grad(E)=104.861 E(BOND)=311.195 E(ANGL)=447.857 | | E(IMPR)=114.704 E(VDW )=13.521 E(CDIH)=25.496 E(NOE )=22.483 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1715.439 E(kin)=792.817 temperature=988.757 | | Etotal =922.623 grad(E)=106.667 E(BOND)=313.891 E(ANGL)=426.492 | | E(IMPR)=114.233 E(VDW )=13.202 E(CDIH)=28.010 E(NOE )=26.794 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1704.416 E(kin)=801.685 temperature=999.817 | | Etotal =902.731 grad(E)=103.031 E(BOND)=330.271 E(ANGL)=408.156 | | E(IMPR)=104.812 E(VDW )=14.404 E(CDIH)=28.319 E(NOE )=16.770 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1706.541 E(kin)=824.201 temperature=1027.897 | | Etotal =882.340 grad(E)=106.195 E(BOND)=298.418 E(ANGL)=429.612 | | E(IMPR)=101.422 E(VDW )=13.877 E(CDIH)=24.115 E(NOE )=14.897 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1707.137 E(kin)=780.656 temperature=973.590 | | Etotal =926.482 grad(E)=104.982 E(BOND)=372.370 E(ANGL)=385.607 | | E(IMPR)=107.975 E(VDW )=14.062 E(CDIH)=29.233 E(NOE )=17.233 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1680.795 E(kin)=811.788 temperature=1012.417 | | Etotal =869.007 grad(E)=101.648 E(BOND)=300.739 E(ANGL)=410.670 | | E(IMPR)=100.391 E(VDW )=14.594 E(CDIH)=30.360 E(NOE )=12.254 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1708.876 E(kin)=798.122 temperature=995.374 | | Etotal =910.754 grad(E)=105.638 E(BOND)=270.969 E(ANGL)=447.091 | | E(IMPR)=131.087 E(VDW )=16.331 E(CDIH)=28.255 E(NOE )=17.022 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1726.144 E(kin)=763.888 temperature=952.679 | | Etotal =962.256 grad(E)=105.122 E(BOND)=326.367 E(ANGL)=461.955 | | E(IMPR)=106.681 E(VDW )=16.842 E(CDIH)=33.238 E(NOE )=17.174 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1710.545 E(kin)=826.050 temperature=1030.204 | | Etotal =884.495 grad(E)=102.150 E(BOND)=317.068 E(ANGL)=421.699 | | E(IMPR)=85.015 E(VDW )=16.956 E(CDIH)=27.283 E(NOE )=16.473 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1703.925 E(kin)=819.314 temperature=1021.804 | | Etotal =884.610 grad(E)=97.843 E(BOND)=297.555 E(ANGL)=416.665 | | E(IMPR)=111.745 E(VDW )=17.009 E(CDIH)=28.020 E(NOE )=13.617 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1706.736 E(kin)=807.528 temperature=1007.104 | | Etotal =899.208 grad(E)=99.723 E(BOND)=339.621 E(ANGL)=409.553 | | E(IMPR)=89.584 E(VDW )=16.153 E(CDIH)=32.279 E(NOE )=12.018 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1707.045 E(kin)=854.667 temperature=1065.894 | | Etotal =852.378 grad(E)=96.883 E(BOND)=264.722 E(ANGL)=396.093 | | E(IMPR)=109.308 E(VDW )=17.468 E(CDIH)=33.900 E(NOE )=30.887 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2880.407 E(kin)=838.886 temperature=1046.212 | | Etotal =2041.520 grad(E)=112.029 E(BOND)=306.888 E(ANGL)=389.316 | | E(IMPR)=99.838 E(VDW )=12.161 E(CDIH)=1202.367 E(NOE )=30.950 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1616.194 E(kin)=735.684 temperature=917.504 | | Etotal =880.510 grad(E)=84.247 E(BOND)=194.949 E(ANGL)=392.168 | | E(IMPR)=111.204 E(VDW )=16.609 E(CDIH)=54.461 E(NOE )=111.120 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965794 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1622.011 E(kin)=735.684 temperature=917.504 | | Etotal =886.327 grad(E)=84.249 E(BOND)=194.949 E(ANGL)=392.168 | | E(IMPR)=111.204 E(VDW )=22.426 E(CDIH)=54.461 E(NOE )=111.120 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1524.211 E(kin)=737.540 temperature=919.820 | | Etotal =786.670 grad(E)=78.795 E(BOND)=199.436 E(ANGL)=365.761 | | E(IMPR)=78.543 E(VDW )=12.054 E(CDIH)=58.889 E(NOE )=71.987 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02202 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1528.083 E(kin)=737.540 temperature=919.820 | | Etotal =790.543 grad(E)=78.797 E(BOND)=199.436 E(ANGL)=365.761 | | E(IMPR)=78.543 E(VDW )=15.927 E(CDIH)=58.889 E(NOE )=71.987 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1501.891 E(kin)=674.856 temperature=841.643 | | Etotal =827.035 grad(E)=81.723 E(BOND)=227.914 E(ANGL)=337.953 | | E(IMPR)=78.815 E(VDW )=35.835 E(CDIH)=99.427 E(NOE )=47.091 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990169 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1514.776 E(kin)=674.856 temperature=841.643 | | Etotal =839.920 grad(E)=81.724 E(BOND)=227.914 E(ANGL)=337.953 | | E(IMPR)=78.815 E(VDW )=48.720 E(CDIH)=99.427 E(NOE )=47.091 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1376.514 E(kin)=624.253 temperature=778.534 | | Etotal =752.261 grad(E)=78.981 E(BOND)=236.812 E(ANGL)=309.291 | | E(IMPR)=70.048 E(VDW )=14.490 E(CDIH)=20.891 E(NOE )=100.729 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973168 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1380.818 E(kin)=624.253 temperature=778.534 | | Etotal =756.564 grad(E)=78.987 E(BOND)=236.812 E(ANGL)=309.291 | | E(IMPR)=70.048 E(VDW )=18.793 E(CDIH)=20.891 E(NOE )=100.729 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1310.846 E(kin)=630.007 temperature=785.710 | | Etotal =680.839 grad(E)=74.637 E(BOND)=165.654 E(ANGL)=316.285 | | E(IMPR)=75.848 E(VDW )=30.776 E(CDIH)=28.217 E(NOE )=64.060 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04761 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1321.126 E(kin)=630.007 temperature=785.710 | | Etotal =691.119 grad(E)=74.637 E(BOND)=165.654 E(ANGL)=316.285 | | E(IMPR)=75.848 E(VDW )=41.055 E(CDIH)=28.217 E(NOE )=64.060 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1264.540 E(kin)=551.511 temperature=687.813 | | Etotal =713.030 grad(E)=79.025 E(BOND)=188.952 E(ANGL)=325.437 | | E(IMPR)=79.021 E(VDW )=24.750 E(CDIH)=8.661 E(NOE )=86.209 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982591 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1271.932 E(kin)=551.511 temperature=687.813 | | Etotal =720.422 grad(E)=79.031 E(BOND)=188.952 E(ANGL)=325.437 | | E(IMPR)=79.021 E(VDW )=32.143 E(CDIH)=8.661 E(NOE )=86.209 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1165.604 E(kin)=488.441 temperature=609.156 | | Etotal =677.163 grad(E)=76.472 E(BOND)=188.546 E(ANGL)=274.972 | | E(IMPR)=78.401 E(VDW )=23.260 E(CDIH)=27.579 E(NOE )=84.407 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.937163 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1172.125 E(kin)=488.441 temperature=609.156 | | Etotal =683.684 grad(E)=76.480 E(BOND)=188.546 E(ANGL)=274.972 | | E(IMPR)=78.401 E(VDW )=29.781 E(CDIH)=27.579 E(NOE )=84.407 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1082.759 E(kin)=491.477 temperature=612.943 | | Etotal =591.282 grad(E)=71.544 E(BOND)=142.078 E(ANGL)=275.959 | | E(IMPR)=59.133 E(VDW )=18.213 E(CDIH)=18.051 E(NOE )=77.849 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02157 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1087.030 E(kin)=491.477 temperature=612.943 | | Etotal =595.553 grad(E)=71.549 E(BOND)=142.078 E(ANGL)=275.959 | | E(IMPR)=59.133 E(VDW )=22.484 E(CDIH)=18.051 E(NOE )=77.849 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=999.896 E(kin)=457.539 temperature=570.617 | | Etotal =542.357 grad(E)=68.816 E(BOND)=145.390 E(ANGL)=212.392 | | E(IMPR)=62.287 E(VDW )=37.445 E(CDIH)=14.293 E(NOE )=70.551 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03748 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1010.267 E(kin)=457.539 temperature=570.617 | | Etotal =552.728 grad(E)=68.848 E(BOND)=145.390 E(ANGL)=212.392 | | E(IMPR)=62.287 E(VDW )=47.816 E(CDIH)=14.293 E(NOE )=70.551 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=952.151 E(kin)=396.830 temperature=494.904 | | Etotal =555.321 grad(E)=69.356 E(BOND)=146.634 E(ANGL)=211.565 | | E(IMPR)=70.588 E(VDW )=28.443 E(CDIH)=36.712 E(NOE )=61.380 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989808 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=958.875 E(kin)=396.830 temperature=494.904 | | Etotal =562.046 grad(E)=69.372 E(BOND)=146.634 E(ANGL)=211.565 | | E(IMPR)=70.588 E(VDW )=35.167 E(CDIH)=36.712 E(NOE )=61.380 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=862.222 E(kin)=379.585 temperature=473.398 | | Etotal =482.636 grad(E)=62.662 E(BOND)=135.092 E(ANGL)=188.050 | | E(IMPR)=45.922 E(VDW )=33.197 E(CDIH)=8.122 E(NOE )=72.254 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05200 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=868.993 E(kin)=379.585 temperature=473.398 | | Etotal =489.407 grad(E)=62.675 E(BOND)=135.092 E(ANGL)=188.050 | | E(IMPR)=45.922 E(VDW )=39.968 E(CDIH)=8.122 E(NOE )=72.254 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=777.248 E(kin)=312.304 temperature=389.488 | | Etotal =464.943 grad(E)=63.731 E(BOND)=114.984 E(ANGL)=199.070 | | E(IMPR)=48.772 E(VDW )=32.908 E(CDIH)=25.691 E(NOE )=43.518 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973721 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=783.210 E(kin)=312.304 temperature=389.488 | | Etotal =470.906 grad(E)=63.727 E(BOND)=114.984 E(ANGL)=199.070 | | E(IMPR)=48.772 E(VDW )=38.870 E(CDIH)=25.691 E(NOE )=43.518 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=697.109 E(kin)=279.317 temperature=348.348 | | Etotal =417.792 grad(E)=59.627 E(BOND)=112.385 E(ANGL)=169.907 | | E(IMPR)=35.319 E(VDW )=27.418 E(CDIH)=14.421 E(NOE )=58.342 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995281 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=701.980 E(kin)=279.317 temperature=348.348 | | Etotal =422.663 grad(E)=59.660 E(BOND)=112.385 E(ANGL)=169.907 | | E(IMPR)=35.319 E(VDW )=32.289 E(CDIH)=14.421 E(NOE )=58.342 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=604.645 E(kin)=249.335 temperature=310.957 | | Etotal =355.310 grad(E)=52.435 E(BOND)=84.276 E(ANGL)=133.631 | | E(IMPR)=32.072 E(VDW )=20.911 E(CDIH)=19.832 E(NOE )=64.588 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03652 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=605.801 E(kin)=249.335 temperature=310.957 | | Etotal =356.466 grad(E)=52.462 E(BOND)=84.276 E(ANGL)=133.631 | | E(IMPR)=32.072 E(VDW )=22.067 E(CDIH)=19.832 E(NOE )=64.588 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=517.683 E(kin)=204.378 temperature=254.889 | | Etotal =313.305 grad(E)=49.013 E(BOND)=63.663 E(ANGL)=127.462 | | E(IMPR)=34.283 E(VDW )=20.142 E(CDIH)=19.950 E(NOE )=47.805 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01956 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=519.017 E(kin)=204.378 temperature=254.889 | | Etotal =314.639 grad(E)=49.007 E(BOND)=63.663 E(ANGL)=127.462 | | E(IMPR)=34.283 E(VDW )=21.476 E(CDIH)=19.950 E(NOE )=47.805 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=436.965 E(kin)=157.068 temperature=195.886 | | Etotal =279.898 grad(E)=45.333 E(BOND)=62.785 E(ANGL)=106.549 | | E(IMPR)=26.057 E(VDW )=9.953 E(CDIH)=12.763 E(NOE )=61.790 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979430 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=435.884 E(kin)=157.068 temperature=195.886 | | Etotal =278.817 grad(E)=45.350 E(BOND)=62.785 E(ANGL)=106.549 | | E(IMPR)=26.057 E(VDW )=8.871 E(CDIH)=12.763 E(NOE )=61.790 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=354.609 E(kin)=121.897 temperature=152.023 | | Etotal =232.712 grad(E)=38.860 E(BOND)=46.550 E(ANGL)=80.430 | | E(IMPR)=19.418 E(VDW )=7.714 E(CDIH)=11.475 E(NOE )=67.125 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01349 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=352.830 E(kin)=121.897 temperature=152.023 | | Etotal =230.933 grad(E)=38.881 E(BOND)=46.550 E(ANGL)=80.430 | | E(IMPR)=19.418 E(VDW )=5.935 E(CDIH)=11.475 E(NOE )=67.125 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=272.696 E(kin)=79.978 temperature=99.744 | | Etotal =192.718 grad(E)=33.169 E(BOND)=37.410 E(ANGL)=65.129 | | E(IMPR)=11.516 E(VDW )=5.207 E(CDIH)=14.903 E(NOE )=58.553 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997439 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =145.084 grad(E)=2.930 E(BOND)=6.440 E(ANGL)=27.487 | | E(IMPR)=3.744 E(VDW )=33.915 E(CDIH)=12.952 E(NOE )=60.547 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =140.167 grad(E)=2.046 E(BOND)=6.589 E(ANGL)=26.056 | | E(IMPR)=3.761 E(VDW )=30.435 E(CDIH)=11.779 E(NOE )=61.546 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =137.935 grad(E)=1.315 E(BOND)=6.471 E(ANGL)=25.929 | | E(IMPR)=3.383 E(VDW )=28.732 E(CDIH)=11.155 E(NOE )=62.265 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =136.335 grad(E)=1.729 E(BOND)=6.159 E(ANGL)=25.704 | | E(IMPR)=3.238 E(VDW )=26.776 E(CDIH)=11.919 E(NOE )=62.540 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =135.127 grad(E)=1.112 E(BOND)=5.712 E(ANGL)=24.868 | | E(IMPR)=3.321 E(VDW )=26.598 E(CDIH)=12.722 E(NOE )=61.906 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =134.256 grad(E)=0.659 E(BOND)=5.825 E(ANGL)=24.764 | | E(IMPR)=3.272 E(VDW )=25.598 E(CDIH)=12.441 E(NOE )=62.355 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =133.321 grad(E)=0.958 E(BOND)=5.953 E(ANGL)=24.667 | | E(IMPR)=3.294 E(VDW )=24.596 E(CDIH)=11.511 E(NOE )=63.299 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =132.448 grad(E)=1.106 E(BOND)=5.679 E(ANGL)=24.668 | | E(IMPR)=3.385 E(VDW )=23.724 E(CDIH)=11.670 E(NOE )=63.322 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =131.514 grad(E)=1.054 E(BOND)=5.587 E(ANGL)=24.378 | | E(IMPR)=3.334 E(VDW )=23.268 E(CDIH)=12.088 E(NOE )=62.858 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =130.097 grad(E)=1.266 E(BOND)=5.475 E(ANGL)=24.195 | | E(IMPR)=3.532 E(VDW )=22.307 E(CDIH)=11.774 E(NOE )=62.814 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =129.390 grad(E)=0.839 E(BOND)=5.343 E(ANGL)=23.873 | | E(IMPR)=3.453 E(VDW )=21.529 E(CDIH)=11.132 E(NOE )=64.061 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =128.790 grad(E)=0.710 E(BOND)=5.469 E(ANGL)=23.644 | | E(IMPR)=3.400 E(VDW )=20.922 E(CDIH)=10.572 E(NOE )=64.783 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =128.232 grad(E)=0.801 E(BOND)=5.484 E(ANGL)=23.368 | | E(IMPR)=3.253 E(VDW )=20.702 E(CDIH)=10.471 E(NOE )=64.954 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =127.727 grad(E)=0.557 E(BOND)=5.335 E(ANGL)=23.334 | | E(IMPR)=3.224 E(VDW )=20.204 E(CDIH)=10.984 E(NOE )=64.647 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =127.242 grad(E)=0.654 E(BOND)=5.342 E(ANGL)=22.781 | | E(IMPR)=3.247 E(VDW )=20.065 E(CDIH)=11.574 E(NOE )=64.233 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =126.921 grad(E)=0.471 E(BOND)=5.334 E(ANGL)=22.861 | | E(IMPR)=3.241 E(VDW )=19.835 E(CDIH)=11.546 E(NOE )=64.104 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =126.704 grad(E)=0.459 E(BOND)=5.484 E(ANGL)=23.255 | | E(IMPR)=3.246 E(VDW )=19.583 E(CDIH)=11.294 E(NOE )=63.843 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =126.460 grad(E)=0.460 E(BOND)=5.435 E(ANGL)=23.328 | | E(IMPR)=3.244 E(VDW )=19.501 E(CDIH)=11.299 E(NOE )=63.654 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =126.237 grad(E)=0.536 E(BOND)=5.515 E(ANGL)=23.579 | | E(IMPR)=3.223 E(VDW )=19.590 E(CDIH)=11.507 E(NOE )=62.824 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =126.071 grad(E)=0.336 E(BOND)=5.326 E(ANGL)=23.545 | | E(IMPR)=3.136 E(VDW )=19.678 E(CDIH)=11.522 E(NOE )=62.865 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =125.871 grad(E)=0.473 E(BOND)=5.427 E(ANGL)=23.525 | | E(IMPR)=3.073 E(VDW )=19.543 E(CDIH)=11.476 E(NOE )=62.827 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =125.703 grad(E)=0.564 E(BOND)=5.553 E(ANGL)=23.202 | | E(IMPR)=3.064 E(VDW )=19.555 E(CDIH)=11.551 E(NOE )=62.778 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =125.453 grad(E)=0.669 E(BOND)=5.344 E(ANGL)=22.841 | | E(IMPR)=3.039 E(VDW )=19.487 E(CDIH)=11.688 E(NOE )=63.054 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =125.024 grad(E)=0.798 E(BOND)=5.212 E(ANGL)=22.630 | | E(IMPR)=3.031 E(VDW )=19.204 E(CDIH)=11.616 E(NOE )=63.331 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =124.481 grad(E)=0.749 E(BOND)=4.942 E(ANGL)=22.677 | | E(IMPR)=2.926 E(VDW )=18.208 E(CDIH)=11.748 E(NOE )=63.981 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =124.099 grad(E)=0.603 E(BOND)=4.982 E(ANGL)=23.076 | | E(IMPR)=2.933 E(VDW )=17.681 E(CDIH)=11.564 E(NOE )=63.864 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =123.828 grad(E)=0.478 E(BOND)=5.062 E(ANGL)=23.215 | | E(IMPR)=3.010 E(VDW )=17.455 E(CDIH)=11.561 E(NOE )=63.525 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =123.612 grad(E)=0.552 E(BOND)=5.150 E(ANGL)=23.094 | | E(IMPR)=3.042 E(VDW )=17.597 E(CDIH)=11.738 E(NOE )=62.991 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =123.515 grad(E)=0.265 E(BOND)=5.263 E(ANGL)=22.897 | | E(IMPR)=3.082 E(VDW )=17.754 E(CDIH)=11.924 E(NOE )=62.595 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =123.442 grad(E)=0.265 E(BOND)=5.186 E(ANGL)=22.934 | | E(IMPR)=3.076 E(VDW )=17.658 E(CDIH)=11.933 E(NOE )=62.655 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =123.368 grad(E)=0.276 E(BOND)=5.239 E(ANGL)=22.925 | | E(IMPR)=3.018 E(VDW )=17.688 E(CDIH)=11.871 E(NOE )=62.626 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =123.307 grad(E)=0.194 E(BOND)=5.098 E(ANGL)=22.895 | | E(IMPR)=3.005 E(VDW )=17.717 E(CDIH)=11.877 E(NOE )=62.715 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =123.244 grad(E)=0.231 E(BOND)=5.159 E(ANGL)=22.835 | | E(IMPR)=3.021 E(VDW )=17.805 E(CDIH)=11.852 E(NOE )=62.572 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =123.203 grad(E)=0.164 E(BOND)=5.214 E(ANGL)=22.776 | | E(IMPR)=3.002 E(VDW )=17.810 E(CDIH)=11.853 E(NOE )=62.547 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =123.163 grad(E)=0.275 E(BOND)=5.249 E(ANGL)=22.778 | | E(IMPR)=2.981 E(VDW )=17.624 E(CDIH)=11.917 E(NOE )=62.614 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =123.103 grad(E)=0.278 E(BOND)=5.257 E(ANGL)=22.825 | | E(IMPR)=2.980 E(VDW )=17.412 E(CDIH)=12.069 E(NOE )=62.561 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =123.033 grad(E)=0.319 E(BOND)=5.203 E(ANGL)=22.829 | | E(IMPR)=2.946 E(VDW )=17.261 E(CDIH)=12.315 E(NOE )=62.478 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =122.917 grad(E)=0.379 E(BOND)=5.332 E(ANGL)=22.785 | | E(IMPR)=3.032 E(VDW )=17.191 E(CDIH)=12.509 E(NOE )=62.067 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =122.795 grad(E)=0.432 E(BOND)=5.291 E(ANGL)=22.710 | | E(IMPR)=3.025 E(VDW )=16.940 E(CDIH)=12.517 E(NOE )=62.313 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =122.660 grad(E)=0.473 E(BOND)=5.344 E(ANGL)=22.927 | | E(IMPR)=3.039 E(VDW )=16.711 E(CDIH)=12.538 E(NOE )=62.102 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.054 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.054 E(NOE)= 40.217 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.854877E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.215 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.850 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.936 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.826 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.928 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.92825 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.443263E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.551 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.550894 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.374 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.373561 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_77.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_77.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 78.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 398777950. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.08752 0.35678 -0.09089 ang. mom. [amu A/ps] : 6489.27203 10152.78616 48285.35474 kin. ener. [Kcal/mol] : 4.60388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1546.665 E(kin)=767.136 temperature=956.730 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1945.717 E(kin)=770.936 temperature=961.469 | | Etotal =1174.780 grad(E)=64.024 E(BOND)=246.273 E(ANGL)=386.608 | | E(IMPR)=82.646 E(VDW )=11.158 E(CDIH)=139.540 E(NOE )=308.556 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1878.961 E(kin)=828.943 temperature=1033.811 | | Etotal =1050.018 grad(E)=59.770 E(BOND)=221.537 E(ANGL)=370.383 | | E(IMPR)=63.737 E(VDW )=15.404 E(CDIH)=106.018 E(NOE )=272.940 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1775.732 E(kin)=819.387 temperature=1021.895 | | Etotal =956.345 grad(E)=56.690 E(BOND)=220.015 E(ANGL)=363.551 | | E(IMPR)=85.582 E(VDW )=18.387 E(CDIH)=91.174 E(NOE )=177.635 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1728.516 E(kin)=802.975 temperature=1001.425 | | Etotal =925.542 grad(E)=56.946 E(BOND)=204.759 E(ANGL)=386.186 | | E(IMPR)=72.056 E(VDW )=22.001 E(CDIH)=80.310 E(NOE )=160.230 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1728.915 E(kin)=780.732 temperature=973.685 | | Etotal =948.184 grad(E)=58.234 E(BOND)=223.239 E(ANGL)=370.720 | | E(IMPR)=77.008 E(VDW )=21.639 E(CDIH)=90.003 E(NOE )=165.576 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1672.644 E(kin)=815.639 temperature=1017.220 | | Etotal =857.005 grad(E)=54.359 E(BOND)=202.631 E(ANGL)=318.767 | | E(IMPR)=84.765 E(VDW )=19.099 E(CDIH)=88.517 E(NOE )=143.225 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1657.981 E(kin)=772.871 temperature=963.882 | | Etotal =885.110 grad(E)=57.549 E(BOND)=207.259 E(ANGL)=349.463 | | E(IMPR)=89.965 E(VDW )=18.075 E(CDIH)=92.680 E(NOE )=127.667 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1662.146 E(kin)=829.075 temperature=1033.976 | | Etotal =833.071 grad(E)=54.101 E(BOND)=185.451 E(ANGL)=312.062 | | E(IMPR)=96.016 E(VDW )=19.634 E(CDIH)=82.537 E(NOE )=137.371 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1618.362 E(kin)=818.151 temperature=1020.352 | | Etotal =800.211 grad(E)=53.464 E(BOND)=181.746 E(ANGL)=337.010 | | E(IMPR)=72.136 E(VDW )=21.496 E(CDIH)=77.729 E(NOE )=110.094 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1653.547 E(kin)=792.607 temperature=988.496 | | Etotal =860.941 grad(E)=56.545 E(BOND)=197.201 E(ANGL)=326.040 | | E(IMPR)=100.811 E(VDW )=20.104 E(CDIH)=95.769 E(NOE )=121.016 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1621.350 E(kin)=830.841 temperature=1036.180 | | Etotal =790.509 grad(E)=55.448 E(BOND)=189.987 E(ANGL)=305.041 | | E(IMPR)=92.003 E(VDW )=21.325 E(CDIH)=73.486 E(NOE )=108.667 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1537.048 E(kin)=798.286 temperature=995.578 | | Etotal =738.762 grad(E)=55.614 E(BOND)=201.613 E(ANGL)=317.530 | | E(IMPR)=105.758 E(VDW )=19.970 E(CDIH)=69.791 E(NOE )=24.101 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1570.149 E(kin)=819.376 temperature=1021.880 | | Etotal =750.773 grad(E)=55.308 E(BOND)=189.525 E(ANGL)=327.928 | | E(IMPR)=103.983 E(VDW )=20.152 E(CDIH)=92.381 E(NOE )=16.804 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1594.936 E(kin)=775.693 temperature=967.402 | | Etotal =819.242 grad(E)=57.811 E(BOND)=206.169 E(ANGL)=374.798 | | E(IMPR)=91.434 E(VDW )=22.974 E(CDIH)=100.391 E(NOE )=23.477 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1602.221 E(kin)=828.341 temperature=1033.061 | | Etotal =773.880 grad(E)=53.185 E(BOND)=172.079 E(ANGL)=330.072 | | E(IMPR)=89.736 E(VDW )=22.649 E(CDIH)=124.385 E(NOE )=34.959 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1656.045 E(kin)=782.695 temperature=976.134 | | Etotal =873.350 grad(E)=57.134 E(BOND)=214.117 E(ANGL)=376.722 | | E(IMPR)=104.960 E(VDW )=25.536 E(CDIH)=137.341 E(NOE )=14.675 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1581.123 E(kin)=811.080 temperature=1011.534 | | Etotal =770.043 grad(E)=55.896 E(BOND)=192.965 E(ANGL)=340.662 | | E(IMPR)=70.641 E(VDW )=25.775 E(CDIH)=114.350 E(NOE )=25.650 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1546.239 E(kin)=811.794 temperature=1012.425 | | Etotal =734.445 grad(E)=53.055 E(BOND)=167.112 E(ANGL)=327.776 | | E(IMPR)=104.406 E(VDW )=25.632 E(CDIH)=92.543 E(NOE )=16.975 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1608.616 E(kin)=805.655 temperature=1004.769 | | Etotal =802.961 grad(E)=56.751 E(BOND)=188.079 E(ANGL)=348.634 | | E(IMPR)=98.168 E(VDW )=26.895 E(CDIH)=110.072 E(NOE )=31.113 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1634.921 E(kin)=772.011 temperature=962.809 | | Etotal =862.910 grad(E)=57.185 E(BOND)=212.799 E(ANGL)=409.603 | | E(IMPR)=102.793 E(VDW )=26.020 E(CDIH)=94.688 E(NOE )=17.007 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1596.523 E(kin)=803.530 temperature=1002.119 | | Etotal =792.992 grad(E)=56.447 E(BOND)=196.386 E(ANGL)=358.112 | | E(IMPR)=117.640 E(VDW )=22.215 E(CDIH)=82.097 E(NOE )=16.542 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1602.918 E(kin)=828.141 temperature=1032.812 | | Etotal =774.777 grad(E)=55.728 E(BOND)=194.356 E(ANGL)=325.362 | | E(IMPR)=97.369 E(VDW )=19.695 E(CDIH)=108.057 E(NOE )=29.937 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1593.960 E(kin)=795.054 temperature=991.547 | | Etotal =798.906 grad(E)=56.490 E(BOND)=181.243 E(ANGL)=385.134 | | E(IMPR)=70.500 E(VDW )=19.275 E(CDIH)=103.300 E(NOE )=39.455 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1582.288 E(kin)=808.379 temperature=1008.166 | | Etotal =773.908 grad(E)=54.208 E(BOND)=188.965 E(ANGL)=344.535 | | E(IMPR)=90.121 E(VDW )=21.684 E(CDIH)=96.692 E(NOE )=31.911 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1586.160 E(kin)=782.249 temperature=975.578 | | Etotal =803.911 grad(E)=56.993 E(BOND)=199.603 E(ANGL)=374.278 | | E(IMPR)=91.612 E(VDW )=21.266 E(CDIH)=93.511 E(NOE )=23.640 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1630.811 E(kin)=807.958 temperature=1007.640 | | Etotal =822.853 grad(E)=55.228 E(BOND)=195.738 E(ANGL)=386.630 | | E(IMPR)=93.512 E(VDW )=23.193 E(CDIH)=85.202 E(NOE )=38.578 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1635.451 E(kin)=817.737 temperature=1019.836 | | Etotal =817.714 grad(E)=57.747 E(BOND)=201.301 E(ANGL)=391.245 | | E(IMPR)=95.166 E(VDW )=20.990 E(CDIH)=82.853 E(NOE )=26.158 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1573.838 E(kin)=791.827 temperature=987.523 | | Etotal =782.011 grad(E)=57.171 E(BOND)=227.373 E(ANGL)=344.900 | | E(IMPR)=81.832 E(VDW )=19.386 E(CDIH)=88.926 E(NOE )=19.594 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1627.521 E(kin)=793.344 temperature=989.415 | | Etotal =834.176 grad(E)=58.437 E(BOND)=208.712 E(ANGL)=418.928 | | E(IMPR)=76.221 E(VDW )=19.022 E(CDIH)=83.194 E(NOE )=28.099 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1564.334 E(kin)=815.105 temperature=1016.554 | | Etotal =749.229 grad(E)=56.411 E(BOND)=195.123 E(ANGL)=361.910 | | E(IMPR)=75.566 E(VDW )=21.397 E(CDIH)=65.963 E(NOE )=29.270 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1583.471 E(kin)=798.527 temperature=995.879 | | Etotal =784.944 grad(E)=55.703 E(BOND)=203.200 E(ANGL)=376.245 | | E(IMPR)=91.039 E(VDW )=23.100 E(CDIH)=53.948 E(NOE )=37.412 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1591.989 E(kin)=774.891 temperature=966.401 | | Etotal =817.098 grad(E)=59.218 E(BOND)=216.141 E(ANGL)=411.113 | | E(IMPR)=81.479 E(VDW )=26.242 E(CDIH)=64.106 E(NOE )=18.017 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1597.804 E(kin)=796.677 temperature=993.572 | | Etotal =801.127 grad(E)=61.003 E(BOND)=236.247 E(ANGL)=354.896 | | E(IMPR)=93.152 E(VDW )=27.272 E(CDIH)=69.240 E(NOE )=20.319 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1600.530 E(kin)=778.002 temperature=970.281 | | Etotal =822.528 grad(E)=61.472 E(BOND)=206.343 E(ANGL)=383.829 | | E(IMPR)=101.255 E(VDW )=26.258 E(CDIH)=61.050 E(NOE )=43.792 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1653.937 E(kin)=835.343 temperature=1041.793 | | Etotal =818.594 grad(E)=58.838 E(BOND)=204.432 E(ANGL)=375.287 | | E(IMPR)=82.420 E(VDW )=24.833 E(CDIH)=51.675 E(NOE )=79.946 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1596.461 E(kin)=805.023 temperature=1003.981 | | Etotal =791.438 grad(E)=58.699 E(BOND)=210.917 E(ANGL)=381.808 | | E(IMPR)=106.275 E(VDW )=22.888 E(CDIH)=54.351 E(NOE )=15.200 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1611.684 E(kin)=817.206 temperature=1019.174 | | Etotal =794.478 grad(E)=57.188 E(BOND)=212.017 E(ANGL)=367.149 | | E(IMPR)=94.368 E(VDW )=22.468 E(CDIH)=69.932 E(NOE )=28.546 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1587.946 E(kin)=796.536 temperature=993.396 | | Etotal =791.410 grad(E)=59.558 E(BOND)=218.629 E(ANGL)=346.163 | | E(IMPR)=98.372 E(VDW )=22.552 E(CDIH)=69.366 E(NOE )=36.329 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1627.191 E(kin)=814.504 temperature=1015.805 | | Etotal =812.687 grad(E)=58.357 E(BOND)=205.639 E(ANGL)=387.402 | | E(IMPR)=98.848 E(VDW )=21.345 E(CDIH)=60.135 E(NOE )=39.317 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1625.956 E(kin)=847.818 temperature=1057.351 | | Etotal =778.138 grad(E)=59.744 E(BOND)=218.409 E(ANGL)=363.922 | | E(IMPR)=90.972 E(VDW )=21.032 E(CDIH)=62.364 E(NOE )=21.440 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1636.189 E(kin)=783.722 temperature=977.415 | | Etotal =852.467 grad(E)=61.427 E(BOND)=229.753 E(ANGL)=405.924 | | E(IMPR)=85.910 E(VDW )=23.251 E(CDIH)=80.973 E(NOE )=26.656 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1613.722 E(kin)=815.575 temperature=1017.140 | | Etotal =798.147 grad(E)=59.833 E(BOND)=223.855 E(ANGL)=366.347 | | E(IMPR)=88.552 E(VDW )=23.051 E(CDIH)=71.694 E(NOE )=24.648 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1630.720 E(kin)=771.762 temperature=962.499 | | Etotal =858.958 grad(E)=61.597 E(BOND)=246.740 E(ANGL)=382.971 | | E(IMPR)=83.552 E(VDW )=25.841 E(CDIH)=77.826 E(NOE )=42.029 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1663.145 E(kin)=832.802 temperature=1038.624 | | Etotal =830.343 grad(E)=58.069 E(BOND)=224.130 E(ANGL)=357.802 | | E(IMPR)=102.322 E(VDW )=26.143 E(CDIH)=90.809 E(NOE )=29.137 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1628.496 E(kin)=795.070 temperature=991.567 | | Etotal =833.426 grad(E)=59.235 E(BOND)=227.192 E(ANGL)=359.196 | | E(IMPR)=96.026 E(VDW )=28.409 E(CDIH)=102.882 E(NOE )=19.721 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1640.466 E(kin)=799.816 temperature=997.486 | | Etotal =840.650 grad(E)=61.667 E(BOND)=259.513 E(ANGL)=355.374 | | E(IMPR)=99.630 E(VDW )=28.405 E(CDIH)=85.382 E(NOE )=12.346 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1627.557 E(kin)=786.524 temperature=980.909 | | Etotal =841.033 grad(E)=62.255 E(BOND)=235.045 E(ANGL)=379.070 | | E(IMPR)=87.164 E(VDW )=27.511 E(CDIH)=99.908 E(NOE )=12.336 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1636.768 E(kin)=816.724 temperature=1018.574 | | Etotal =820.043 grad(E)=59.655 E(BOND)=216.942 E(ANGL)=383.781 | | E(IMPR)=87.818 E(VDW )=23.190 E(CDIH)=91.194 E(NOE )=17.119 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1633.073 E(kin)=804.497 temperature=1003.325 | | Etotal =828.576 grad(E)=61.755 E(BOND)=236.680 E(ANGL)=379.958 | | E(IMPR)=87.492 E(VDW )=20.269 E(CDIH)=86.178 E(NOE )=17.998 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1577.383 E(kin)=806.055 temperature=1005.268 | | Etotal =771.328 grad(E)=59.580 E(BOND)=211.281 E(ANGL)=351.882 | | E(IMPR)=92.587 E(VDW )=19.320 E(CDIH)=76.675 E(NOE )=19.584 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1657.375 E(kin)=812.368 temperature=1013.141 | | Etotal =845.006 grad(E)=60.912 E(BOND)=233.552 E(ANGL)=392.900 | | E(IMPR)=83.933 E(VDW )=20.019 E(CDIH)=69.874 E(NOE )=44.729 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1663.367 E(kin)=743.859 temperature=927.700 | | Etotal =919.508 grad(E)=65.678 E(BOND)=287.173 E(ANGL)=412.163 | | E(IMPR)=72.586 E(VDW )=20.772 E(CDIH)=70.493 E(NOE )=56.320 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1676.565 E(kin)=783.307 temperature=976.897 | | Etotal =893.259 grad(E)=60.891 E(BOND)=235.117 E(ANGL)=423.960 | | E(IMPR)=85.637 E(VDW )=21.925 E(CDIH)=95.177 E(NOE )=31.443 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1663.859 E(kin)=756.649 temperature=943.651 | | Etotal =907.210 grad(E)=65.817 E(BOND)=271.583 E(ANGL)=385.946 | | E(IMPR)=95.826 E(VDW )=27.494 E(CDIH)=99.519 E(NOE )=26.841 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1677.089 E(kin)=799.215 temperature=996.737 | | Etotal =877.874 grad(E)=61.679 E(BOND)=214.489 E(ANGL)=435.549 | | E(IMPR)=88.224 E(VDW )=29.638 E(CDIH)=79.220 E(NOE )=30.753 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1649.209 E(kin)=808.068 temperature=1007.777 | | Etotal =841.141 grad(E)=60.944 E(BOND)=228.183 E(ANGL)=416.932 | | E(IMPR)=85.912 E(VDW )=28.059 E(CDIH)=64.233 E(NOE )=17.823 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1630.387 E(kin)=799.856 temperature=997.536 | | Etotal =830.531 grad(E)=60.200 E(BOND)=244.401 E(ANGL)=390.553 | | E(IMPR)=87.546 E(VDW )=27.871 E(CDIH)=64.556 E(NOE )=15.603 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1630.390 E(kin)=824.196 temperature=1027.891 | | Etotal =806.194 grad(E)=58.713 E(BOND)=226.145 E(ANGL)=364.842 | | E(IMPR)=93.383 E(VDW )=31.544 E(CDIH)=70.583 E(NOE )=19.697 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1664.112 E(kin)=833.560 temperature=1039.570 | | Etotal =830.552 grad(E)=62.393 E(BOND)=233.126 E(ANGL)=370.378 | | E(IMPR)=102.035 E(VDW )=33.983 E(CDIH)=70.513 E(NOE )=20.518 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1626.050 E(kin)=803.449 temperature=1002.017 | | Etotal =822.601 grad(E)=63.044 E(BOND)=238.200 E(ANGL)=370.500 | | E(IMPR)=78.657 E(VDW )=37.041 E(CDIH)=58.257 E(NOE )=39.947 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1635.000 E(kin)=824.895 temperature=1028.764 | | Etotal =810.105 grad(E)=58.728 E(BOND)=208.483 E(ANGL)=394.139 | | E(IMPR)=83.713 E(VDW )=39.728 E(CDIH)=62.321 E(NOE )=21.722 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1669.355 E(kin)=757.682 temperature=944.939 | | Etotal =911.673 grad(E)=65.911 E(BOND)=300.897 E(ANGL)=395.195 | | E(IMPR)=89.041 E(VDW )=39.577 E(CDIH)=71.610 E(NOE )=15.352 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1654.561 E(kin)=777.574 temperature=969.747 | | Etotal =876.987 grad(E)=60.835 E(BOND)=233.494 E(ANGL)=429.333 | | E(IMPR)=86.781 E(VDW )=38.701 E(CDIH)=77.916 E(NOE )=10.762 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1662.240 E(kin)=807.932 temperature=1007.609 | | Etotal =854.307 grad(E)=64.038 E(BOND)=258.193 E(ANGL)=375.580 | | E(IMPR)=92.740 E(VDW )=35.787 E(CDIH)=70.942 E(NOE )=21.064 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1662.485 E(kin)=805.725 temperature=1004.855 | | Etotal =856.760 grad(E)=62.417 E(BOND)=252.198 E(ANGL)=380.193 | | E(IMPR)=96.566 E(VDW )=31.715 E(CDIH)=76.238 E(NOE )=19.850 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1657.603 E(kin)=794.012 temperature=990.247 | | Etotal =863.592 grad(E)=65.775 E(BOND)=290.537 E(ANGL)=360.001 | | E(IMPR)=83.709 E(VDW )=26.856 E(CDIH)=73.842 E(NOE )=28.647 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1632.911 E(kin)=780.734 temperature=973.689 | | Etotal =852.176 grad(E)=64.182 E(BOND)=241.956 E(ANGL)=398.515 | | E(IMPR)=76.132 E(VDW )=24.517 E(CDIH)=80.824 E(NOE )=30.233 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1645.391 E(kin)=795.740 temperature=992.403 | | Etotal =849.651 grad(E)=61.748 E(BOND)=234.194 E(ANGL)=390.933 | | E(IMPR)=87.664 E(VDW )=24.945 E(CDIH)=94.630 E(NOE )=17.285 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1654.478 E(kin)=834.652 temperature=1040.932 | | Etotal =819.826 grad(E)=61.867 E(BOND)=242.990 E(ANGL)=346.855 | | E(IMPR)=106.105 E(VDW )=22.343 E(CDIH)=78.530 E(NOE )=23.003 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1628.400 E(kin)=753.833 temperature=940.139 | | Etotal =874.567 grad(E)=64.891 E(BOND)=286.220 E(ANGL)=381.989 | | E(IMPR)=90.436 E(VDW )=21.401 E(CDIH)=70.126 E(NOE )=24.394 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1621.271 E(kin)=822.594 temperature=1025.894 | | Etotal =798.678 grad(E)=60.756 E(BOND)=223.375 E(ANGL)=375.633 | | E(IMPR)=98.681 E(VDW )=21.457 E(CDIH)=64.263 E(NOE )=15.268 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1612.435 E(kin)=796.414 temperature=993.243 | | Etotal =816.021 grad(E)=60.748 E(BOND)=263.288 E(ANGL)=347.437 | | E(IMPR)=76.059 E(VDW )=23.705 E(CDIH)=73.067 E(NOE )=32.465 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1643.137 E(kin)=787.658 temperature=982.324 | | Etotal =855.479 grad(E)=60.060 E(BOND)=210.390 E(ANGL)=434.398 | | E(IMPR)=90.899 E(VDW )=26.066 E(CDIH)=73.264 E(NOE )=20.462 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1634.017 E(kin)=803.987 temperature=1002.688 | | Etotal =830.030 grad(E)=62.220 E(BOND)=247.017 E(ANGL)=365.126 | | E(IMPR)=78.982 E(VDW )=26.651 E(CDIH)=76.085 E(NOE )=36.170 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1624.070 E(kin)=810.606 temperature=1010.943 | | Etotal =813.463 grad(E)=59.304 E(BOND)=233.895 E(ANGL)=364.360 | | E(IMPR)=84.755 E(VDW )=25.620 E(CDIH)=68.499 E(NOE )=36.334 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1626.282 E(kin)=799.019 temperature=996.492 | | Etotal =827.263 grad(E)=60.553 E(BOND)=250.377 E(ANGL)=349.785 | | E(IMPR)=95.898 E(VDW )=26.935 E(CDIH)=77.521 E(NOE )=26.748 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1661.669 E(kin)=814.554 temperature=1015.866 | | Etotal =847.115 grad(E)=62.743 E(BOND)=248.670 E(ANGL)=388.448 | | E(IMPR)=85.818 E(VDW )=28.164 E(CDIH)=70.983 E(NOE )=25.033 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1672.776 E(kin)=825.646 temperature=1029.700 | | Etotal =847.130 grad(E)=62.524 E(BOND)=282.834 E(ANGL)=355.327 | | E(IMPR)=74.169 E(VDW )=27.802 E(CDIH)=78.206 E(NOE )=28.793 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1661.580 E(kin)=763.007 temperature=951.580 | | Etotal =898.572 grad(E)=62.457 E(BOND)=280.742 E(ANGL)=396.146 | | E(IMPR)=88.405 E(VDW )=24.562 E(CDIH)=87.978 E(NOE )=20.739 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1703.861 E(kin)=767.905 temperature=957.689 | | Etotal =935.955 grad(E)=65.561 E(BOND)=281.015 E(ANGL)=419.847 | | E(IMPR)=96.039 E(VDW )=25.534 E(CDIH)=93.418 E(NOE )=20.103 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1695.207 E(kin)=786.025 temperature=980.287 | | Etotal =909.182 grad(E)=64.858 E(BOND)=297.657 E(ANGL)=378.013 | | E(IMPR)=103.503 E(VDW )=24.749 E(CDIH)=88.831 E(NOE )=16.429 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1675.437 E(kin)=793.409 temperature=989.496 | | Etotal =882.028 grad(E)=62.960 E(BOND)=277.441 E(ANGL)=385.030 | | E(IMPR)=91.975 E(VDW )=24.305 E(CDIH)=80.274 E(NOE )=23.003 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1650.076 E(kin)=735.583 temperature=917.379 | | Etotal =914.493 grad(E)=66.829 E(BOND)=306.204 E(ANGL)=383.944 | | E(IMPR)=110.288 E(VDW )=21.239 E(CDIH)=72.617 E(NOE )=20.201 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1665.417 E(kin)=793.186 temperature=989.217 | | Etotal =872.231 grad(E)=60.476 E(BOND)=268.654 E(ANGL)=380.507 | | E(IMPR)=103.959 E(VDW )=19.948 E(CDIH)=75.613 E(NOE )=23.550 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1653.528 E(kin)=791.814 temperature=987.506 | | Etotal =861.714 grad(E)=62.190 E(BOND)=229.825 E(ANGL)=424.535 | | E(IMPR)=104.966 E(VDW )=18.605 E(CDIH)=71.770 E(NOE )=12.013 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1657.480 E(kin)=811.621 temperature=1012.209 | | Etotal =845.859 grad(E)=62.459 E(BOND)=270.708 E(ANGL)=372.472 | | E(IMPR)=73.799 E(VDW )=16.906 E(CDIH)=82.394 E(NOE )=29.579 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1649.051 E(kin)=843.678 temperature=1052.189 | | Etotal =805.373 grad(E)=62.890 E(BOND)=256.326 E(ANGL)=348.140 | | E(IMPR)=81.465 E(VDW )=17.750 E(CDIH)=76.785 E(NOE )=24.906 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1655.101 E(kin)=780.277 temperature=973.118 | | Etotal =874.825 grad(E)=63.314 E(BOND)=237.479 E(ANGL)=433.380 | | E(IMPR)=85.426 E(VDW )=17.337 E(CDIH)=83.548 E(NOE )=17.654 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1665.478 E(kin)=844.209 temperature=1052.850 | | Etotal =821.270 grad(E)=59.047 E(BOND)=197.748 E(ANGL)=407.963 | | E(IMPR)=84.500 E(VDW )=16.683 E(CDIH)=92.386 E(NOE )=21.990 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1634.942 E(kin)=776.013 temperature=967.801 | | Etotal =858.929 grad(E)=60.742 E(BOND)=236.375 E(ANGL)=412.270 | | E(IMPR)=90.723 E(VDW )=15.616 E(CDIH)=85.375 E(NOE )=18.570 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1638.369 E(kin)=796.500 temperature=993.350 | | Etotal =841.869 grad(E)=61.538 E(BOND)=243.952 E(ANGL)=377.311 | | E(IMPR)=99.600 E(VDW )=15.833 E(CDIH)=77.905 E(NOE )=27.268 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1654.121 E(kin)=832.321 temperature=1038.024 | | Etotal =821.800 grad(E)=63.068 E(BOND)=263.235 E(ANGL)=348.431 | | E(IMPR)=94.172 E(VDW )=16.624 E(CDIH)=74.472 E(NOE )=24.867 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1646.138 E(kin)=798.907 temperature=996.352 | | Etotal =847.231 grad(E)=63.757 E(BOND)=257.206 E(ANGL)=383.876 | | E(IMPR)=91.997 E(VDW )=17.773 E(CDIH)=69.522 E(NOE )=26.856 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1612.210 E(kin)=795.999 temperature=992.726 | | Etotal =816.211 grad(E)=60.454 E(BOND)=245.341 E(ANGL)=384.805 | | E(IMPR)=77.839 E(VDW )=19.136 E(CDIH)=73.431 E(NOE )=15.658 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1647.342 E(kin)=807.831 temperature=1007.482 | | Etotal =839.512 grad(E)=63.529 E(BOND)=256.174 E(ANGL)=369.224 | | E(IMPR)=91.996 E(VDW )=19.027 E(CDIH)=85.800 E(NOE )=17.290 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1643.430 E(kin)=829.268 temperature=1034.218 | | Etotal =814.161 grad(E)=61.548 E(BOND)=260.347 E(ANGL)=351.977 | | E(IMPR)=95.518 E(VDW )=19.524 E(CDIH)=74.446 E(NOE )=12.348 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1647.377 E(kin)=822.992 temperature=1026.390 | | Etotal =824.385 grad(E)=61.318 E(BOND)=240.544 E(ANGL)=414.406 | | E(IMPR)=64.695 E(VDW )=20.292 E(CDIH)=61.488 E(NOE )=22.960 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1629.419 E(kin)=787.695 temperature=982.369 | | Etotal =841.724 grad(E)=61.567 E(BOND)=259.394 E(ANGL)=391.858 | | E(IMPR)=85.482 E(VDW )=19.613 E(CDIH)=68.533 E(NOE )=16.844 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1638.058 E(kin)=833.541 temperature=1039.547 | | Etotal =804.516 grad(E)=60.175 E(BOND)=242.292 E(ANGL)=371.971 | | E(IMPR)=88.296 E(VDW )=19.262 E(CDIH)=63.552 E(NOE )=19.143 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1659.234 E(kin)=821.333 temperature=1024.321 | | Etotal =837.901 grad(E)=61.221 E(BOND)=257.342 E(ANGL)=383.791 | | E(IMPR)=101.326 E(VDW )=19.779 E(CDIH)=55.742 E(NOE )=19.920 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1660.894 E(kin)=805.462 temperature=1004.528 | | Etotal =855.432 grad(E)=62.109 E(BOND)=244.621 E(ANGL)=426.089 | | E(IMPR)=79.241 E(VDW )=17.993 E(CDIH)=63.318 E(NOE )=24.170 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1650.343 E(kin)=765.704 temperature=954.944 | | Etotal =884.639 grad(E)=62.891 E(BOND)=251.893 E(ANGL)=416.996 | | E(IMPR)=98.809 E(VDW )=18.623 E(CDIH)=66.372 E(NOE )=31.946 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1667.473 E(kin)=790.655 temperature=986.061 | | Etotal =876.818 grad(E)=64.424 E(BOND)=285.365 E(ANGL)=397.762 | | E(IMPR)=81.867 E(VDW )=20.412 E(CDIH)=74.708 E(NOE )=16.703 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1687.773 E(kin)=817.898 temperature=1020.037 | | Etotal =869.875 grad(E)=64.377 E(BOND)=258.611 E(ANGL)=383.427 | | E(IMPR)=107.667 E(VDW )=20.831 E(CDIH)=76.283 E(NOE )=23.056 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1658.387 E(kin)=788.030 temperature=982.788 | | Etotal =870.356 grad(E)=65.129 E(BOND)=264.605 E(ANGL)=418.085 | | E(IMPR)=75.602 E(VDW )=22.703 E(CDIH)=77.718 E(NOE )=11.643 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1639.345 E(kin)=828.806 temperature=1033.641 | | Etotal =810.539 grad(E)=61.506 E(BOND)=228.356 E(ANGL)=372.956 | | E(IMPR)=82.505 E(VDW )=23.690 E(CDIH)=83.382 E(NOE )=19.648 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1631.399 E(kin)=876.509 temperature=1093.133 | | Etotal =754.890 grad(E)=58.406 E(BOND)=227.040 E(ANGL)=347.278 | | E(IMPR)=65.232 E(VDW )=24.669 E(CDIH)=77.838 E(NOE )=12.834 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1643.265 E(kin)=793.600 temperature=989.734 | | Etotal =849.666 grad(E)=62.248 E(BOND)=249.953 E(ANGL)=383.637 | | E(IMPR)=109.050 E(VDW )=25.329 E(CDIH)=64.124 E(NOE )=17.572 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1674.059 E(kin)=788.929 temperature=983.909 | | Etotal =885.130 grad(E)=65.352 E(BOND)=247.874 E(ANGL)=445.522 | | E(IMPR)=97.639 E(VDW )=24.160 E(CDIH)=63.038 E(NOE )=6.897 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1638.499 E(kin)=841.240 temperature=1049.148 | | Etotal =797.259 grad(E)=63.325 E(BOND)=250.594 E(ANGL)=335.064 | | E(IMPR)=96.280 E(VDW )=23.696 E(CDIH)=72.398 E(NOE )=19.228 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1668.225 E(kin)=787.990 temperature=982.738 | | Etotal =880.235 grad(E)=65.461 E(BOND)=253.574 E(ANGL)=431.508 | | E(IMPR)=93.704 E(VDW )=24.592 E(CDIH)=61.362 E(NOE )=15.495 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1676.127 E(kin)=827.582 temperature=1032.114 | | Etotal =848.546 grad(E)=65.371 E(BOND)=222.857 E(ANGL)=408.172 | | E(IMPR)=106.965 E(VDW )=23.015 E(CDIH)=67.574 E(NOE )=19.962 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1705.585 E(kin)=808.626 temperature=1008.474 | | Etotal =896.959 grad(E)=66.986 E(BOND)=270.343 E(ANGL)=413.041 | | E(IMPR)=81.733 E(VDW )=22.571 E(CDIH)=84.484 E(NOE )=24.787 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1696.182 E(kin)=815.706 temperature=1017.303 | | Etotal =880.476 grad(E)=67.279 E(BOND)=276.247 E(ANGL)=396.984 | | E(IMPR)=58.093 E(VDW )=23.075 E(CDIH)=89.751 E(NOE )=36.326 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1683.933 E(kin)=820.569 temperature=1023.368 | | Etotal =863.364 grad(E)=64.312 E(BOND)=254.199 E(ANGL)=417.234 | | E(IMPR)=66.753 E(VDW )=22.698 E(CDIH)=75.274 E(NOE )=27.205 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1672.677 E(kin)=777.413 temperature=969.547 | | Etotal =895.264 grad(E)=66.574 E(BOND)=296.277 E(ANGL)=406.796 | | E(IMPR)=73.168 E(VDW )=25.537 E(CDIH)=73.962 E(NOE )=19.523 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1638.675 E(kin)=828.442 temperature=1033.186 | | Etotal =810.234 grad(E)=62.938 E(BOND)=249.494 E(ANGL)=364.958 | | E(IMPR)=76.591 E(VDW )=25.835 E(CDIH)=73.954 E(NOE )=19.402 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1686.596 E(kin)=831.004 temperature=1036.383 | | Etotal =855.592 grad(E)=64.949 E(BOND)=251.536 E(ANGL)=424.017 | | E(IMPR)=76.776 E(VDW )=24.775 E(CDIH)=60.015 E(NOE )=18.473 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1684.699 E(kin)=842.939 temperature=1051.267 | | Etotal =841.759 grad(E)=63.878 E(BOND)=233.909 E(ANGL)=401.130 | | E(IMPR)=105.061 E(VDW )=25.538 E(CDIH)=56.295 E(NOE )=19.827 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1666.946 E(kin)=845.629 temperature=1054.622 | | Etotal =821.317 grad(E)=60.808 E(BOND)=219.883 E(ANGL)=415.357 | | E(IMPR)=76.236 E(VDW )=24.169 E(CDIH)=63.627 E(NOE )=22.045 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1677.266 E(kin)=792.842 temperature=988.788 | | Etotal =884.424 grad(E)=68.326 E(BOND)=290.573 E(ANGL)=423.494 | | E(IMPR)=67.222 E(VDW )=23.642 E(CDIH)=66.913 E(NOE )=12.579 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1666.721 E(kin)=799.127 temperature=996.627 | | Etotal =867.594 grad(E)=63.460 E(BOND)=254.099 E(ANGL)=406.491 | | E(IMPR)=87.164 E(VDW )=23.779 E(CDIH)=69.246 E(NOE )=26.815 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1696.473 E(kin)=777.935 temperature=970.197 | | Etotal =918.539 grad(E)=69.647 E(BOND)=298.204 E(ANGL)=400.917 | | E(IMPR)=80.651 E(VDW )=23.392 E(CDIH)=77.859 E(NOE )=37.515 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1692.819 E(kin)=810.651 temperature=1010.999 | | Etotal =882.169 grad(E)=67.575 E(BOND)=283.859 E(ANGL)=413.409 | | E(IMPR)=71.656 E(VDW )=25.004 E(CDIH)=69.920 E(NOE )=18.321 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1693.774 E(kin)=805.366 temperature=1004.408 | | Etotal =888.408 grad(E)=66.811 E(BOND)=261.671 E(ANGL)=430.659 | | E(IMPR)=90.455 E(VDW )=24.401 E(CDIH)=65.026 E(NOE )=16.195 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1726.114 E(kin)=791.228 temperature=986.776 | | Etotal =934.886 grad(E)=69.028 E(BOND)=283.413 E(ANGL)=456.924 | | E(IMPR)=73.319 E(VDW )=22.461 E(CDIH)=67.404 E(NOE )=31.365 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1689.088 E(kin)=824.961 temperature=1028.846 | | Etotal =864.127 grad(E)=67.400 E(BOND)=254.568 E(ANGL)=411.359 | | E(IMPR)=101.651 E(VDW )=20.655 E(CDIH)=59.210 E(NOE )=16.682 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1690.337 E(kin)=831.518 temperature=1037.024 | | Etotal =858.819 grad(E)=62.905 E(BOND)=273.294 E(ANGL)=403.005 | | E(IMPR)=89.192 E(VDW )=19.790 E(CDIH)=59.808 E(NOE )=13.729 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1708.147 E(kin)=778.331 temperature=970.691 | | Etotal =929.816 grad(E)=67.486 E(BOND)=303.039 E(ANGL)=438.511 | | E(IMPR)=86.012 E(VDW )=19.092 E(CDIH)=59.344 E(NOE )=23.817 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1668.660 E(kin)=859.210 temperature=1071.560 | | Etotal =809.449 grad(E)=64.466 E(BOND)=239.551 E(ANGL)=375.463 | | E(IMPR)=83.762 E(VDW )=19.834 E(CDIH)=65.025 E(NOE )=25.814 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1656.803 E(kin)=764.490 temperature=953.430 | | Etotal =892.312 grad(E)=64.698 E(BOND)=264.588 E(ANGL)=453.843 | | E(IMPR)=64.485 E(VDW )=18.490 E(CDIH)=72.511 E(NOE )=18.395 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1664.262 E(kin)=788.853 temperature=983.814 | | Etotal =875.409 grad(E)=67.478 E(BOND)=286.432 E(ANGL)=386.177 | | E(IMPR)=94.064 E(VDW )=20.733 E(CDIH)=64.311 E(NOE )=23.692 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1659.916 E(kin)=790.492 temperature=985.858 | | Etotal =869.424 grad(E)=63.274 E(BOND)=281.830 E(ANGL)=377.239 | | E(IMPR)=98.980 E(VDW )=22.921 E(CDIH)=58.474 E(NOE )=29.980 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1708.915 E(kin)=785.084 temperature=979.114 | | Etotal =923.831 grad(E)=69.811 E(BOND)=298.653 E(ANGL)=432.094 | | E(IMPR)=82.171 E(VDW )=25.492 E(CDIH)=56.137 E(NOE )=29.283 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1691.777 E(kin)=804.585 temperature=1003.434 | | Etotal =887.192 grad(E)=66.963 E(BOND)=262.148 E(ANGL)=442.068 | | E(IMPR)=78.997 E(VDW )=24.964 E(CDIH)=51.991 E(NOE )=27.023 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1691.988 E(kin)=824.658 temperature=1028.468 | | Etotal =867.330 grad(E)=65.895 E(BOND)=251.482 E(ANGL)=415.380 | | E(IMPR)=92.639 E(VDW )=25.732 E(CDIH)=55.464 E(NOE )=26.633 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1677.452 E(kin)=809.388 temperature=1009.424 | | Etotal =868.063 grad(E)=64.778 E(BOND)=258.443 E(ANGL)=411.732 | | E(IMPR)=91.007 E(VDW )=24.995 E(CDIH)=64.374 E(NOE )=17.512 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1674.516 E(kin)=816.329 temperature=1018.080 | | Etotal =858.187 grad(E)=63.125 E(BOND)=249.390 E(ANGL)=421.098 | | E(IMPR)=75.776 E(VDW )=25.137 E(CDIH)=68.337 E(NOE )=18.448 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1672.476 E(kin)=793.030 temperature=989.023 | | Etotal =879.446 grad(E)=68.021 E(BOND)=298.941 E(ANGL)=383.476 | | E(IMPR)=100.965 E(VDW )=22.429 E(CDIH)=54.304 E(NOE )=19.331 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1668.891 E(kin)=823.633 temperature=1027.190 | | Etotal =845.258 grad(E)=64.902 E(BOND)=259.706 E(ANGL)=398.244 | | E(IMPR)=92.381 E(VDW )=20.392 E(CDIH)=59.882 E(NOE )=14.652 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1680.583 E(kin)=814.219 temperature=1015.449 | | Etotal =866.364 grad(E)=66.709 E(BOND)=281.597 E(ANGL)=407.448 | | E(IMPR)=77.765 E(VDW )=20.953 E(CDIH)=62.621 E(NOE )=15.980 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1678.928 E(kin)=795.281 temperature=991.831 | | Etotal =883.646 grad(E)=68.115 E(BOND)=311.226 E(ANGL)=381.600 | | E(IMPR)=91.149 E(VDW )=19.129 E(CDIH)=58.866 E(NOE )=21.677 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1665.139 E(kin)=797.610 temperature=994.735 | | Etotal =867.529 grad(E)=66.475 E(BOND)=275.158 E(ANGL)=411.685 | | E(IMPR)=82.480 E(VDW )=15.468 E(CDIH)=59.859 E(NOE )=22.878 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1683.937 E(kin)=812.678 temperature=1013.527 | | Etotal =871.260 grad(E)=65.441 E(BOND)=264.031 E(ANGL)=410.540 | | E(IMPR)=82.981 E(VDW )=16.712 E(CDIH)=53.832 E(NOE )=43.163 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1673.462 E(kin)=760.982 temperature=949.055 | | Etotal =912.479 grad(E)=67.326 E(BOND)=291.865 E(ANGL)=445.716 | | E(IMPR)=82.710 E(VDW )=18.285 E(CDIH)=56.073 E(NOE )=17.830 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1677.297 E(kin)=769.768 temperature=960.012 | | Etotal =907.529 grad(E)=68.638 E(BOND)=272.668 E(ANGL)=424.583 | | E(IMPR)=103.609 E(VDW )=19.037 E(CDIH)=50.560 E(NOE )=37.072 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1670.184 E(kin)=841.534 temperature=1049.514 | | Etotal =828.650 grad(E)=65.487 E(BOND)=242.978 E(ANGL)=404.639 | | E(IMPR)=91.483 E(VDW )=18.947 E(CDIH)=51.712 E(NOE )=18.892 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1658.315 E(kin)=783.049 temperature=976.575 | | Etotal =875.266 grad(E)=66.326 E(BOND)=300.441 E(ANGL)=422.547 | | E(IMPR)=60.447 E(VDW )=18.320 E(CDIH)=60.533 E(NOE )=12.978 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1676.080 E(kin)=817.845 temperature=1019.972 | | Etotal =858.234 grad(E)=64.672 E(BOND)=261.626 E(ANGL)=424.518 | | E(IMPR)=73.735 E(VDW )=17.872 E(CDIH)=69.222 E(NOE )=11.263 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1687.514 E(kin)=766.105 temperature=955.444 | | Etotal =921.409 grad(E)=69.341 E(BOND)=271.994 E(ANGL)=436.852 | | E(IMPR)=94.262 E(VDW )=19.259 E(CDIH)=72.397 E(NOE )=26.646 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1686.651 E(kin)=772.030 temperature=962.833 | | Etotal =914.621 grad(E)=63.579 E(BOND)=268.052 E(ANGL)=444.258 | | E(IMPR)=92.188 E(VDW )=21.217 E(CDIH)=72.940 E(NOE )=15.966 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1679.170 E(kin)=812.878 temperature=1013.777 | | Etotal =866.292 grad(E)=67.370 E(BOND)=272.671 E(ANGL)=407.489 | | E(IMPR)=83.060 E(VDW )=21.703 E(CDIH)=65.582 E(NOE )=15.787 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1664.428 E(kin)=813.289 temperature=1014.289 | | Etotal =851.139 grad(E)=65.342 E(BOND)=231.682 E(ANGL)=436.478 | | E(IMPR)=79.320 E(VDW )=19.204 E(CDIH)=71.348 E(NOE )=13.107 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1693.920 E(kin)=847.365 temperature=1056.787 | | Etotal =846.555 grad(E)=63.264 E(BOND)=262.623 E(ANGL)=364.005 | | E(IMPR)=90.235 E(VDW )=20.024 E(CDIH)=90.969 E(NOE )=18.699 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1672.812 E(kin)=741.467 temperature=924.716 | | Etotal =931.345 grad(E)=66.312 E(BOND)=309.378 E(ANGL)=399.255 | | E(IMPR)=109.948 E(VDW )=19.867 E(CDIH)=80.135 E(NOE )=12.762 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1702.115 E(kin)=808.364 temperature=1008.146 | | Etotal =893.751 grad(E)=67.416 E(BOND)=305.272 E(ANGL)=390.516 | | E(IMPR)=81.738 E(VDW )=20.080 E(CDIH)=78.978 E(NOE )=17.167 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1717.133 E(kin)=807.819 temperature=1007.468 | | Etotal =909.313 grad(E)=64.869 E(BOND)=297.252 E(ANGL)=374.034 | | E(IMPR)=114.878 E(VDW )=20.837 E(CDIH)=89.403 E(NOE )=12.909 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1691.268 E(kin)=804.425 temperature=1003.234 | | Etotal =886.843 grad(E)=66.553 E(BOND)=264.980 E(ANGL)=421.063 | | E(IMPR)=89.787 E(VDW )=21.231 E(CDIH)=78.792 E(NOE )=10.990 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1676.799 E(kin)=807.631 temperature=1007.233 | | Etotal =869.168 grad(E)=66.138 E(BOND)=290.464 E(ANGL)=359.423 | | E(IMPR)=101.474 E(VDW )=22.842 E(CDIH)=72.636 E(NOE )=22.329 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1691.954 E(kin)=797.270 temperature=994.311 | | Etotal =894.684 grad(E)=66.352 E(BOND)=276.206 E(ANGL)=432.930 | | E(IMPR)=82.217 E(VDW )=24.475 E(CDIH)=63.547 E(NOE )=15.309 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1695.478 E(kin)=810.725 temperature=1011.091 | | Etotal =884.753 grad(E)=67.895 E(BOND)=275.243 E(ANGL)=404.606 | | E(IMPR)=82.412 E(VDW )=23.415 E(CDIH)=78.439 E(NOE )=20.638 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1703.848 E(kin)=803.567 temperature=1002.165 | | Etotal =900.281 grad(E)=65.359 E(BOND)=285.388 E(ANGL)=388.370 | | E(IMPR)=78.553 E(VDW )=21.858 E(CDIH)=95.674 E(NOE )=30.438 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1694.464 E(kin)=809.876 temperature=1010.033 | | Etotal =884.587 grad(E)=65.588 E(BOND)=278.643 E(ANGL)=383.650 | | E(IMPR)=96.280 E(VDW )=21.648 E(CDIH)=85.061 E(NOE )=19.306 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1694.399 E(kin)=771.535 temperature=962.216 | | Etotal =922.863 grad(E)=69.581 E(BOND)=355.851 E(ANGL)=372.250 | | E(IMPR)=80.369 E(VDW )=19.801 E(CDIH)=79.034 E(NOE )=15.558 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1677.592 E(kin)=769.009 temperature=959.065 | | Etotal =908.583 grad(E)=70.955 E(BOND)=326.788 E(ANGL)=400.920 | | E(IMPR)=68.821 E(VDW )=19.860 E(CDIH)=66.596 E(NOE )=25.599 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1691.175 E(kin)=837.898 temperature=1044.980 | | Etotal =853.276 grad(E)=65.003 E(BOND)=279.049 E(ANGL)=386.124 | | E(IMPR)=81.176 E(VDW )=21.410 E(CDIH)=56.026 E(NOE )=29.491 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1692.045 E(kin)=760.225 temperature=948.111 | | Etotal =931.819 grad(E)=69.194 E(BOND)=278.196 E(ANGL)=462.511 | | E(IMPR)=88.284 E(VDW )=21.609 E(CDIH)=57.027 E(NOE )=24.192 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1702.104 E(kin)=847.963 temperature=1057.533 | | Etotal =854.140 grad(E)=66.158 E(BOND)=265.577 E(ANGL)=401.703 | | E(IMPR)=86.045 E(VDW )=21.492 E(CDIH)=56.682 E(NOE )=22.641 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1714.995 E(kin)=825.248 temperature=1029.204 | | Etotal =889.747 grad(E)=71.366 E(BOND)=310.201 E(ANGL)=411.500 | | E(IMPR)=54.153 E(VDW )=19.759 E(CDIH)=66.448 E(NOE )=27.686 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1690.603 E(kin)=809.871 temperature=1010.027 | | Etotal =880.731 grad(E)=66.257 E(BOND)=272.049 E(ANGL)=409.596 | | E(IMPR)=80.640 E(VDW )=19.216 E(CDIH)=80.372 E(NOE )=18.859 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1734.944 E(kin)=820.672 temperature=1023.497 | | Etotal =914.272 grad(E)=70.443 E(BOND)=336.133 E(ANGL)=362.348 | | E(IMPR)=87.016 E(VDW )=18.949 E(CDIH)=82.217 E(NOE )=27.609 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1688.048 E(kin)=842.729 temperature=1051.004 | | Etotal =845.319 grad(E)=61.894 E(BOND)=278.661 E(ANGL)=377.588 | | E(IMPR)=74.668 E(VDW )=19.443 E(CDIH)=62.809 E(NOE )=32.152 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1689.048 E(kin)=853.898 temperature=1064.935 | | Etotal =835.149 grad(E)=68.695 E(BOND)=283.742 E(ANGL)=383.618 | | E(IMPR)=75.950 E(VDW )=21.538 E(CDIH)=58.570 E(NOE )=11.732 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1685.909 E(kin)=828.153 temperature=1032.826 | | Etotal =857.757 grad(E)=67.156 E(BOND)=310.600 E(ANGL)=382.610 | | E(IMPR)=75.710 E(VDW )=22.330 E(CDIH)=47.831 E(NOE )=18.677 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1653.086 E(kin)=782.886 temperature=976.372 | | Etotal =870.200 grad(E)=67.691 E(BOND)=296.511 E(ANGL)=382.574 | | E(IMPR)=99.192 E(VDW )=18.682 E(CDIH)=49.532 E(NOE )=23.709 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1679.493 E(kin)=779.238 temperature=971.823 | | Etotal =900.254 grad(E)=71.694 E(BOND)=307.194 E(ANGL)=413.383 | | E(IMPR)=92.905 E(VDW )=18.124 E(CDIH)=50.185 E(NOE )=18.463 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1678.589 E(kin)=849.140 temperature=1059.000 | | Etotal =829.449 grad(E)=64.303 E(BOND)=270.897 E(ANGL)=373.816 | | E(IMPR)=71.240 E(VDW )=17.394 E(CDIH)=61.824 E(NOE )=34.279 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1708.392 E(kin)=815.009 temperature=1016.434 | | Etotal =893.384 grad(E)=69.806 E(BOND)=284.569 E(ANGL)=414.589 | | E(IMPR)=88.537 E(VDW )=16.061 E(CDIH)=60.346 E(NOE )=29.282 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1653.235 E(kin)=782.859 temperature=976.338 | | Etotal =870.376 grad(E)=67.643 E(BOND)=286.604 E(ANGL)=385.820 | | E(IMPR)=100.395 E(VDW )=16.788 E(CDIH)=64.088 E(NOE )=16.681 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1714.786 E(kin)=795.824 temperature=992.508 | | Etotal =918.962 grad(E)=66.842 E(BOND)=287.350 E(ANGL)=448.580 | | E(IMPR)=78.546 E(VDW )=18.246 E(CDIH)=67.835 E(NOE )=18.405 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1673.982 E(kin)=783.374 temperature=976.981 | | Etotal =890.608 grad(E)=68.626 E(BOND)=293.571 E(ANGL)=418.600 | | E(IMPR)=83.595 E(VDW )=16.989 E(CDIH)=58.378 E(NOE )=19.475 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1668.003 E(kin)=775.450 temperature=967.099 | | Etotal =892.553 grad(E)=66.613 E(BOND)=280.964 E(ANGL)=426.307 | | E(IMPR)=88.143 E(VDW )=18.243 E(CDIH)=57.421 E(NOE )=21.475 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1707.104 E(kin)=817.383 temperature=1019.395 | | Etotal =889.721 grad(E)=68.376 E(BOND)=307.727 E(ANGL)=379.471 | | E(IMPR)=90.204 E(VDW )=20.249 E(CDIH)=72.418 E(NOE )=19.652 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1676.129 E(kin)=832.510 temperature=1038.260 | | Etotal =843.619 grad(E)=66.914 E(BOND)=253.188 E(ANGL)=396.436 | | E(IMPR)=82.889 E(VDW )=21.831 E(CDIH)=75.689 E(NOE )=13.586 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1692.458 E(kin)=787.732 temperature=982.416 | | Etotal =904.725 grad(E)=68.911 E(BOND)=267.236 E(ANGL)=440.534 | | E(IMPR)=81.036 E(VDW )=23.118 E(CDIH)=72.613 E(NOE )=20.189 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1698.146 E(kin)=737.951 temperature=920.332 | | Etotal =960.194 grad(E)=72.364 E(BOND)=300.391 E(ANGL)=420.937 | | E(IMPR)=125.553 E(VDW )=22.344 E(CDIH)=79.565 E(NOE )=11.404 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1678.697 E(kin)=784.295 temperature=978.130 | | Etotal =894.402 grad(E)=69.726 E(BOND)=313.229 E(ANGL)=383.348 | | E(IMPR)=80.706 E(VDW )=20.369 E(CDIH)=75.906 E(NOE )=20.843 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1656.550 E(kin)=769.467 temperature=959.637 | | Etotal =887.083 grad(E)=67.284 E(BOND)=280.067 E(ANGL)=407.718 | | E(IMPR)=94.608 E(VDW )=17.708 E(CDIH)=68.752 E(NOE )=18.230 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1672.979 E(kin)=792.724 temperature=988.641 | | Etotal =880.256 grad(E)=67.754 E(BOND)=279.936 E(ANGL)=410.693 | | E(IMPR)=89.136 E(VDW )=17.423 E(CDIH)=64.919 E(NOE )=18.149 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1675.609 E(kin)=806.749 temperature=1006.132 | | Etotal =868.860 grad(E)=71.264 E(BOND)=304.741 E(ANGL)=354.899 | | E(IMPR)=103.695 E(VDW )=17.987 E(CDIH)=59.210 E(NOE )=28.328 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1705.389 E(kin)=772.562 temperature=963.497 | | Etotal =932.827 grad(E)=69.924 E(BOND)=316.059 E(ANGL)=394.286 | | E(IMPR)=107.269 E(VDW )=19.589 E(CDIH)=60.350 E(NOE )=35.274 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1701.509 E(kin)=824.341 temperature=1028.072 | | Etotal =877.168 grad(E)=67.768 E(BOND)=283.953 E(ANGL)=383.283 | | E(IMPR)=112.305 E(VDW )=20.427 E(CDIH)=58.157 E(NOE )=19.044 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1677.156 E(kin)=833.711 temperature=1039.759 | | Etotal =843.444 grad(E)=65.542 E(BOND)=276.082 E(ANGL)=367.087 | | E(IMPR)=99.746 E(VDW )=21.188 E(CDIH)=67.359 E(NOE )=11.984 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1670.737 E(kin)=830.824 temperature=1036.158 | | Etotal =839.913 grad(E)=69.251 E(BOND)=286.009 E(ANGL)=366.253 | | E(IMPR)=84.394 E(VDW )=20.478 E(CDIH)=63.886 E(NOE )=18.893 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1662.121 E(kin)=813.885 temperature=1015.032 | | Etotal =848.236 grad(E)=68.542 E(BOND)=274.496 E(ANGL)=398.434 | | E(IMPR)=75.923 E(VDW )=22.113 E(CDIH)=60.948 E(NOE )=16.322 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1689.796 E(kin)=800.738 temperature=998.637 | | Etotal =889.057 grad(E)=67.619 E(BOND)=275.231 E(ANGL)=415.071 | | E(IMPR)=74.196 E(VDW )=23.888 E(CDIH)=71.433 E(NOE )=29.239 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1715.846 E(kin)=818.587 temperature=1020.896 | | Etotal =897.259 grad(E)=68.611 E(BOND)=289.288 E(ANGL)=395.815 | | E(IMPR)=74.532 E(VDW )=25.166 E(CDIH)=85.892 E(NOE )=26.567 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1663.841 E(kin)=786.071 temperature=980.345 | | Etotal =877.769 grad(E)=67.835 E(BOND)=285.167 E(ANGL)=392.301 | | E(IMPR)=82.381 E(VDW )=24.981 E(CDIH)=66.065 E(NOE )=26.875 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1676.242 E(kin)=783.501 temperature=977.139 | | Etotal =892.741 grad(E)=70.632 E(BOND)=288.799 E(ANGL)=386.714 | | E(IMPR)=107.882 E(VDW )=25.874 E(CDIH)=68.821 E(NOE )=14.652 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1689.229 E(kin)=830.419 temperature=1035.653 | | Etotal =858.810 grad(E)=68.498 E(BOND)=266.314 E(ANGL)=413.904 | | E(IMPR)=71.975 E(VDW )=25.001 E(CDIH)=63.463 E(NOE )=18.154 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1681.356 E(kin)=806.166 temperature=1005.406 | | Etotal =875.190 grad(E)=68.110 E(BOND)=296.379 E(ANGL)=371.261 | | E(IMPR)=98.200 E(VDW )=23.450 E(CDIH)=63.043 E(NOE )=22.855 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1698.739 E(kin)=753.733 temperature=940.014 | | Etotal =945.007 grad(E)=71.250 E(BOND)=330.736 E(ANGL)=384.527 | | E(IMPR)=92.398 E(VDW )=24.520 E(CDIH)=69.044 E(NOE )=43.782 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1705.406 E(kin)=810.957 temperature=1011.381 | | Etotal =894.449 grad(E)=67.245 E(BOND)=281.306 E(ANGL)=398.109 | | E(IMPR)=104.040 E(VDW )=26.274 E(CDIH)=62.540 E(NOE )=22.179 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1693.659 E(kin)=822.842 temperature=1026.203 | | Etotal =870.817 grad(E)=67.742 E(BOND)=276.315 E(ANGL)=403.350 | | E(IMPR)=86.589 E(VDW )=29.048 E(CDIH)=57.815 E(NOE )=17.700 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1680.578 E(kin)=778.891 temperature=971.390 | | Etotal =901.687 grad(E)=70.723 E(BOND)=309.166 E(ANGL)=395.242 | | E(IMPR)=82.233 E(VDW )=30.002 E(CDIH)=66.359 E(NOE )=18.685 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1674.011 E(kin)=833.289 temperature=1039.232 | | Etotal =840.721 grad(E)=66.026 E(BOND)=281.723 E(ANGL)=376.909 | | E(IMPR)=68.478 E(VDW )=28.746 E(CDIH)=71.594 E(NOE )=13.271 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1674.002 E(kin)=802.408 temperature=1000.718 | | Etotal =871.594 grad(E)=66.089 E(BOND)=276.513 E(ANGL)=381.672 | | E(IMPR)=81.796 E(VDW )=28.425 E(CDIH)=79.206 E(NOE )=23.983 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1702.829 E(kin)=787.384 temperature=981.982 | | Etotal =915.445 grad(E)=68.916 E(BOND)=302.708 E(ANGL)=389.482 | | E(IMPR)=85.557 E(VDW )=26.709 E(CDIH)=85.445 E(NOE )=25.545 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1694.497 E(kin)=771.740 temperature=962.472 | | Etotal =922.757 grad(E)=68.626 E(BOND)=285.075 E(ANGL)=415.307 | | E(IMPR)=98.792 E(VDW )=22.765 E(CDIH)=75.020 E(NOE )=25.798 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1674.681 E(kin)=812.914 temperature=1013.821 | | Etotal =861.768 grad(E)=68.086 E(BOND)=278.727 E(ANGL)=409.111 | | E(IMPR)=59.187 E(VDW )=21.672 E(CDIH)=82.628 E(NOE )=10.442 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1654.662 E(kin)=818.347 temperature=1020.598 | | Etotal =836.315 grad(E)=70.686 E(BOND)=298.051 E(ANGL)=367.491 | | E(IMPR)=61.362 E(VDW )=18.512 E(CDIH)=75.208 E(NOE )=15.690 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1693.880 E(kin)=792.959 temperature=988.935 | | Etotal =900.921 grad(E)=67.486 E(BOND)=289.479 E(ANGL)=392.341 | | E(IMPR)=98.748 E(VDW )=17.277 E(CDIH)=76.309 E(NOE )=26.766 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1683.764 E(kin)=829.308 temperature=1034.268 | | Etotal =854.456 grad(E)=67.582 E(BOND)=272.267 E(ANGL)=378.341 | | E(IMPR)=96.427 E(VDW )=16.622 E(CDIH)=72.598 E(NOE )=18.201 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1688.291 E(kin)=788.405 temperature=983.255 | | Etotal =899.886 grad(E)=73.044 E(BOND)=307.077 E(ANGL)=405.340 | | E(IMPR)=77.342 E(VDW )=16.583 E(CDIH)=74.975 E(NOE )=18.568 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1683.043 E(kin)=805.679 temperature=1004.798 | | Etotal =877.363 grad(E)=68.668 E(BOND)=288.306 E(ANGL)=390.611 | | E(IMPR)=84.165 E(VDW )=16.889 E(CDIH)=69.205 E(NOE )=28.187 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1690.219 E(kin)=795.457 temperature=992.050 | | Etotal =894.762 grad(E)=71.800 E(BOND)=327.203 E(ANGL)=364.698 | | E(IMPR)=82.728 E(VDW )=17.810 E(CDIH)=73.505 E(NOE )=28.819 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1656.572 E(kin)=847.347 temperature=1056.765 | | Etotal =809.225 grad(E)=64.329 E(BOND)=280.690 E(ANGL)=325.089 | | E(IMPR)=88.439 E(VDW )=17.542 E(CDIH)=86.671 E(NOE )=10.794 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1668.782 E(kin)=821.888 temperature=1025.013 | | Etotal =846.894 grad(E)=67.387 E(BOND)=283.692 E(ANGL)=359.750 | | E(IMPR)=86.224 E(VDW )=16.513 E(CDIH)=89.797 E(NOE )=10.917 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1678.798 E(kin)=814.749 temperature=1016.110 | | Etotal =864.049 grad(E)=70.581 E(BOND)=264.738 E(ANGL)=413.366 | | E(IMPR)=85.867 E(VDW )=15.286 E(CDIH)=69.824 E(NOE )=14.969 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1668.496 E(kin)=763.198 temperature=951.818 | | Etotal =905.298 grad(E)=70.671 E(BOND)=328.798 E(ANGL)=386.169 | | E(IMPR)=81.815 E(VDW )=15.611 E(CDIH)=74.654 E(NOE )=18.252 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1671.642 E(kin)=843.165 temperature=1051.549 | | Etotal =828.478 grad(E)=68.309 E(BOND)=276.501 E(ANGL)=364.835 | | E(IMPR)=78.754 E(VDW )=16.264 E(CDIH)=78.832 E(NOE )=13.292 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1671.162 E(kin)=812.428 temperature=1013.216 | | Etotal =858.733 grad(E)=69.016 E(BOND)=287.075 E(ANGL)=369.840 | | E(IMPR)=91.030 E(VDW )=17.347 E(CDIH)=77.324 E(NOE )=16.117 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1675.633 E(kin)=838.372 temperature=1045.572 | | Etotal =837.261 grad(E)=66.989 E(BOND)=272.302 E(ANGL)=389.174 | | E(IMPR)=71.605 E(VDW )=17.290 E(CDIH)=77.486 E(NOE )=9.403 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1677.525 E(kin)=833.017 temperature=1038.892 | | Etotal =844.508 grad(E)=65.167 E(BOND)=230.297 E(ANGL)=409.143 | | E(IMPR)=101.275 E(VDW )=17.413 E(CDIH)=64.797 E(NOE )=21.583 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1673.255 E(kin)=863.226 temperature=1076.568 | | Etotal =810.029 grad(E)=64.210 E(BOND)=258.591 E(ANGL)=382.155 | | E(IMPR)=65.311 E(VDW )=17.909 E(CDIH)=71.558 E(NOE )=14.505 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1670.283 E(kin)=820.514 temperature=1023.299 | | Etotal =849.769 grad(E)=70.177 E(BOND)=282.202 E(ANGL)=376.785 | | E(IMPR)=71.776 E(VDW )=19.109 E(CDIH)=86.086 E(NOE )=13.811 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1688.021 E(kin)=793.506 temperature=989.617 | | Etotal =894.515 grad(E)=69.339 E(BOND)=297.092 E(ANGL)=375.980 | | E(IMPR)=102.893 E(VDW )=20.202 E(CDIH)=82.668 E(NOE )=15.680 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1704.092 E(kin)=786.596 temperature=980.999 | | Etotal =917.496 grad(E)=74.252 E(BOND)=319.045 E(ANGL)=394.887 | | E(IMPR)=91.851 E(VDW )=19.583 E(CDIH)=74.531 E(NOE )=17.599 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1705.859 E(kin)=750.982 temperature=936.583 | | Etotal =954.877 grad(E)=71.767 E(BOND)=345.410 E(ANGL)=409.491 | | E(IMPR)=79.389 E(VDW )=20.202 E(CDIH)=77.469 E(NOE )=22.917 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1712.377 E(kin)=774.068 temperature=965.375 | | Etotal =938.308 grad(E)=72.163 E(BOND)=298.865 E(ANGL)=430.363 | | E(IMPR)=90.483 E(VDW )=19.699 E(CDIH)=72.777 E(NOE )=26.121 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1681.723 E(kin)=733.310 temperature=914.544 | | Etotal =948.413 grad(E)=72.593 E(BOND)=287.631 E(ANGL)=451.858 | | E(IMPR)=93.725 E(VDW )=18.425 E(CDIH)=63.949 E(NOE )=32.825 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1700.791 E(kin)=797.023 temperature=994.003 | | Etotal =903.768 grad(E)=68.794 E(BOND)=269.705 E(ANGL)=425.480 | | E(IMPR)=89.248 E(VDW )=19.895 E(CDIH)=78.614 E(NOE )=20.825 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1701.663 E(kin)=822.552 temperature=1025.841 | | Etotal =879.112 grad(E)=68.977 E(BOND)=293.577 E(ANGL)=388.428 | | E(IMPR)=77.170 E(VDW )=18.241 E(CDIH)=76.816 E(NOE )=24.881 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1701.219 E(kin)=792.797 temperature=988.733 | | Etotal =908.422 grad(E)=69.616 E(BOND)=295.070 E(ANGL)=386.512 | | E(IMPR)=93.596 E(VDW )=17.307 E(CDIH)=80.324 E(NOE )=35.612 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1681.149 E(kin)=795.265 temperature=991.810 | | Etotal =885.885 grad(E)=70.333 E(BOND)=298.472 E(ANGL)=400.037 | | E(IMPR)=73.346 E(VDW )=15.777 E(CDIH)=68.460 E(NOE )=29.793 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1665.137 E(kin)=820.005 temperature=1022.665 | | Etotal =845.131 grad(E)=64.553 E(BOND)=242.317 E(ANGL)=428.528 | | E(IMPR)=78.480 E(VDW )=17.080 E(CDIH)=67.278 E(NOE )=11.449 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1710.333 E(kin)=800.862 temperature=998.791 | | Etotal =909.471 grad(E)=68.783 E(BOND)=288.037 E(ANGL)=422.336 | | E(IMPR)=84.499 E(VDW )=17.001 E(CDIH)=78.865 E(NOE )=18.734 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1668.226 E(kin)=816.750 temperature=1018.605 | | Etotal =851.476 grad(E)=66.231 E(BOND)=275.452 E(ANGL)=376.456 | | E(IMPR)=87.795 E(VDW )=15.970 E(CDIH)=69.682 E(NOE )=26.120 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1673.045 E(kin)=843.598 temperature=1052.089 | | Etotal =829.446 grad(E)=63.890 E(BOND)=274.319 E(ANGL)=365.863 | | E(IMPR)=86.028 E(VDW )=14.027 E(CDIH)=65.250 E(NOE )=23.959 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1673.706 E(kin)=814.058 temperature=1015.248 | | Etotal =859.648 grad(E)=69.712 E(BOND)=277.955 E(ANGL)=392.474 | | E(IMPR)=86.514 E(VDW )=14.088 E(CDIH)=69.721 E(NOE )=18.897 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1683.402 E(kin)=800.836 temperature=998.758 | | Etotal =882.566 grad(E)=65.862 E(BOND)=260.565 E(ANGL)=427.199 | | E(IMPR)=81.931 E(VDW )=13.192 E(CDIH)=76.980 E(NOE )=22.699 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1652.584 E(kin)=826.781 temperature=1031.115 | | Etotal =825.803 grad(E)=67.306 E(BOND)=236.559 E(ANGL)=401.116 | | E(IMPR)=83.767 E(VDW )=14.585 E(CDIH)=75.184 E(NOE )=14.592 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1689.786 E(kin)=775.304 temperature=966.916 | | Etotal =914.482 grad(E)=72.358 E(BOND)=333.372 E(ANGL)=371.271 | | E(IMPR)=94.181 E(VDW )=17.079 E(CDIH)=80.480 E(NOE )=18.101 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1703.243 E(kin)=806.003 temperature=1005.203 | | Etotal =897.239 grad(E)=66.644 E(BOND)=296.649 E(ANGL)=397.638 | | E(IMPR)=82.920 E(VDW )=16.590 E(CDIH)=91.682 E(NOE )=11.760 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1696.253 E(kin)=796.728 temperature=993.635 | | Etotal =899.524 grad(E)=71.025 E(BOND)=310.120 E(ANGL)=386.670 | | E(IMPR)=94.447 E(VDW )=17.389 E(CDIH)=77.066 E(NOE )=13.832 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1700.902 E(kin)=809.786 temperature=1009.920 | | Etotal =891.116 grad(E)=66.650 E(BOND)=292.874 E(ANGL)=399.354 | | E(IMPR)=96.281 E(VDW )=17.152 E(CDIH)=73.450 E(NOE )=12.006 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1671.000 E(kin)=814.032 temperature=1015.216 | | Etotal =856.968 grad(E)=66.220 E(BOND)=260.993 E(ANGL)=397.349 | | E(IMPR)=95.688 E(VDW )=14.972 E(CDIH)=68.046 E(NOE )=19.919 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1689.452 E(kin)=778.290 temperature=970.641 | | Etotal =911.162 grad(E)=71.586 E(BOND)=349.645 E(ANGL)=358.849 | | E(IMPR)=96.813 E(VDW )=15.006 E(CDIH)=68.466 E(NOE )=22.383 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1661.797 E(kin)=755.973 temperature=942.807 | | Etotal =905.824 grad(E)=67.531 E(BOND)=301.742 E(ANGL)=407.129 | | E(IMPR)=104.863 E(VDW )=15.820 E(CDIH)=64.492 E(NOE )=11.778 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1664.332 E(kin)=791.906 temperature=987.621 | | Etotal =872.426 grad(E)=69.303 E(BOND)=292.023 E(ANGL)=391.184 | | E(IMPR)=85.373 E(VDW )=17.604 E(CDIH)=65.686 E(NOE )=20.555 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1675.919 E(kin)=797.223 temperature=994.253 | | Etotal =878.695 grad(E)=70.210 E(BOND)=277.414 E(ANGL)=427.350 | | E(IMPR)=66.060 E(VDW )=18.870 E(CDIH)=71.910 E(NOE )=17.092 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1689.754 E(kin)=838.256 temperature=1045.427 | | Etotal =851.498 grad(E)=67.963 E(BOND)=288.217 E(ANGL)=364.666 | | E(IMPR)=95.438 E(VDW )=21.594 E(CDIH)=69.539 E(NOE )=12.043 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1664.974 E(kin)=838.354 temperature=1045.549 | | Etotal =826.620 grad(E)=66.387 E(BOND)=285.620 E(ANGL)=362.490 | | E(IMPR)=72.336 E(VDW )=20.349 E(CDIH)=68.681 E(NOE )=17.145 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1690.664 E(kin)=850.948 temperature=1061.255 | | Etotal =839.716 grad(E)=68.337 E(BOND)=269.488 E(ANGL)=396.006 | | E(IMPR)=65.940 E(VDW )=21.478 E(CDIH)=64.499 E(NOE )=22.305 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1687.818 E(kin)=816.376 temperature=1018.139 | | Etotal =871.442 grad(E)=65.975 E(BOND)=289.864 E(ANGL)=383.077 | | E(IMPR)=92.869 E(VDW )=21.007 E(CDIH)=72.928 E(NOE )=11.696 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1684.014 E(kin)=839.621 temperature=1047.129 | | Etotal =844.393 grad(E)=69.091 E(BOND)=258.654 E(ANGL)=395.357 | | E(IMPR)=73.922 E(VDW )=20.595 E(CDIH)=75.554 E(NOE )=20.310 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1655.543 E(kin)=821.597 temperature=1024.650 | | Etotal =833.946 grad(E)=64.871 E(BOND)=270.098 E(ANGL)=388.197 | | E(IMPR)=74.604 E(VDW )=21.086 E(CDIH)=65.785 E(NOE )=14.176 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1688.587 E(kin)=808.604 temperature=1008.446 | | Etotal =879.983 grad(E)=68.744 E(BOND)=270.615 E(ANGL)=391.411 | | E(IMPR)=107.790 E(VDW )=20.737 E(CDIH)=67.579 E(NOE )=21.852 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1667.594 E(kin)=813.410 temperature=1014.440 | | Etotal =854.184 grad(E)=68.560 E(BOND)=274.289 E(ANGL)=393.051 | | E(IMPR)=89.025 E(VDW )=20.163 E(CDIH)=65.104 E(NOE )=12.550 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1664.332 E(kin)=820.938 temperature=1023.828 | | Etotal =843.394 grad(E)=68.287 E(BOND)=290.696 E(ANGL)=375.884 | | E(IMPR)=75.174 E(VDW )=16.114 E(CDIH)=61.611 E(NOE )=23.916 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1664.777 E(kin)=786.505 temperature=980.886 | | Etotal =878.272 grad(E)=70.384 E(BOND)=289.049 E(ANGL)=397.133 | | E(IMPR)=93.618 E(VDW )=15.784 E(CDIH)=58.004 E(NOE )=24.684 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1642.197 E(kin)=813.667 temperature=1014.761 | | Etotal =828.530 grad(E)=65.096 E(BOND)=289.422 E(ANGL)=366.879 | | E(IMPR)=79.223 E(VDW )=16.770 E(CDIH)=62.632 E(NOE )=13.604 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1646.573 E(kin)=771.216 temperature=961.818 | | Etotal =875.357 grad(E)=69.657 E(BOND)=277.796 E(ANGL)=399.294 | | E(IMPR)=92.353 E(VDW )=16.990 E(CDIH)=67.114 E(NOE )=21.810 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1661.286 E(kin)=808.062 temperature=1007.771 | | Etotal =853.224 grad(E)=69.079 E(BOND)=298.836 E(ANGL)=363.753 | | E(IMPR)=82.510 E(VDW )=17.728 E(CDIH)=62.801 E(NOE )=27.596 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1635.215 E(kin)=785.049 temperature=979.070 | | Etotal =850.166 grad(E)=69.409 E(BOND)=310.485 E(ANGL)=363.437 | | E(IMPR)=76.430 E(VDW )=16.367 E(CDIH)=56.040 E(NOE )=27.407 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1650.193 E(kin)=832.522 temperature=1038.275 | | Etotal =817.671 grad(E)=66.481 E(BOND)=274.040 E(ANGL)=355.148 | | E(IMPR)=90.116 E(VDW )=14.543 E(CDIH)=59.529 E(NOE )=24.296 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3068.355 E(kin)=803.536 temperature=1002.125 | | Etotal =2264.819 grad(E)=166.572 E(BOND)=284.417 E(ANGL)=912.025 | | E(IMPR)=974.728 E(VDW )=14.284 E(CDIH)=56.594 E(NOE )=22.772 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1857.453 E(kin)=894.156 temperature=1115.142 | | Etotal =963.297 grad(E)=99.118 E(BOND)=327.582 E(ANGL)=378.603 | | E(IMPR)=154.509 E(VDW )=14.935 E(CDIH)=63.864 E(NOE )=23.803 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1806.625 E(kin)=835.376 temperature=1041.835 | | Etotal =971.249 grad(E)=105.108 E(BOND)=243.929 E(ANGL)=430.930 | | E(IMPR)=193.537 E(VDW )=15.328 E(CDIH)=70.797 E(NOE )=16.727 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1780.273 E(kin)=754.631 temperature=941.134 | | Etotal =1025.642 grad(E)=107.217 E(BOND)=300.210 E(ANGL)=436.366 | | E(IMPR)=178.676 E(VDW )=14.113 E(CDIH)=76.742 E(NOE )=19.535 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1820.108 E(kin)=797.144 temperature=994.154 | | Etotal =1022.964 grad(E)=108.867 E(BOND)=288.050 E(ANGL)=410.706 | | E(IMPR)=193.522 E(VDW )=13.435 E(CDIH)=80.266 E(NOE )=36.984 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1810.034 E(kin)=841.060 temperature=1048.924 | | Etotal =968.974 grad(E)=109.179 E(BOND)=304.907 E(ANGL)=390.164 | | E(IMPR)=163.745 E(VDW )=14.401 E(CDIH)=72.941 E(NOE )=22.816 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1768.109 E(kin)=794.012 temperature=990.248 | | Etotal =974.096 grad(E)=105.065 E(BOND)=317.212 E(ANGL)=418.853 | | E(IMPR)=134.382 E(VDW )=13.636 E(CDIH)=71.977 E(NOE )=18.035 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1782.020 E(kin)=774.538 temperature=965.960 | | Etotal =1007.482 grad(E)=106.657 E(BOND)=294.909 E(ANGL)=443.273 | | E(IMPR)=152.719 E(VDW )=14.694 E(CDIH)=77.549 E(NOE )=24.339 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1780.451 E(kin)=839.492 temperature=1046.968 | | Etotal =940.959 grad(E)=98.407 E(BOND)=284.405 E(ANGL)=407.647 | | E(IMPR)=126.242 E(VDW )=15.311 E(CDIH)=82.914 E(NOE )=24.440 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1792.924 E(kin)=801.918 temperature=1000.108 | | Etotal =991.006 grad(E)=100.748 E(BOND)=312.135 E(ANGL)=406.116 | | E(IMPR)=150.331 E(VDW )=15.045 E(CDIH)=86.818 E(NOE )=20.561 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1801.623 E(kin)=768.558 temperature=958.503 | | Etotal =1033.065 grad(E)=108.620 E(BOND)=314.884 E(ANGL)=412.979 | | E(IMPR)=176.779 E(VDW )=16.086 E(CDIH)=88.779 E(NOE )=23.559 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1818.634 E(kin)=825.690 temperature=1029.755 | | Etotal =992.944 grad(E)=104.990 E(BOND)=288.104 E(ANGL)=445.637 | | E(IMPR)=142.682 E(VDW )=18.132 E(CDIH)=85.585 E(NOE )=12.804 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1777.057 E(kin)=787.864 temperature=982.580 | | Etotal =989.193 grad(E)=100.724 E(BOND)=294.065 E(ANGL)=441.682 | | E(IMPR)=125.906 E(VDW )=18.192 E(CDIH)=88.953 E(NOE )=20.394 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1796.731 E(kin)=779.378 temperature=971.997 | | Etotal =1017.353 grad(E)=106.476 E(BOND)=290.220 E(ANGL)=468.963 | | E(IMPR)=148.464 E(VDW )=19.184 E(CDIH)=75.776 E(NOE )=14.747 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1815.191 E(kin)=841.771 temperature=1049.810 | | Etotal =973.420 grad(E)=104.462 E(BOND)=303.601 E(ANGL)=391.554 | | E(IMPR)=168.046 E(VDW )=19.163 E(CDIH)=75.122 E(NOE )=15.935 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1787.145 E(kin)=810.121 temperature=1010.338 | | Etotal =977.024 grad(E)=100.540 E(BOND)=327.391 E(ANGL)=391.440 | | E(IMPR)=143.336 E(VDW )=17.499 E(CDIH)=73.285 E(NOE )=24.073 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1782.329 E(kin)=792.161 temperature=987.939 | | Etotal =990.168 grad(E)=99.758 E(BOND)=331.012 E(ANGL)=382.226 | | E(IMPR)=148.189 E(VDW )=18.588 E(CDIH)=80.959 E(NOE )=29.195 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1777.877 E(kin)=809.145 temperature=1009.121 | | Etotal =968.732 grad(E)=101.785 E(BOND)=278.555 E(ANGL)=425.937 | | E(IMPR)=157.500 E(VDW )=18.682 E(CDIH)=68.014 E(NOE )=20.045 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1791.237 E(kin)=785.406 temperature=979.514 | | Etotal =1005.831 grad(E)=104.274 E(BOND)=282.121 E(ANGL)=463.808 | | E(IMPR)=140.191 E(VDW )=16.111 E(CDIH)=77.293 E(NOE )=26.308 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1776.267 E(kin)=789.819 temperature=985.019 | | Etotal =986.448 grad(E)=99.905 E(BOND)=266.706 E(ANGL)=451.636 | | E(IMPR)=148.299 E(VDW )=15.843 E(CDIH)=79.578 E(NOE )=24.386 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1770.768 E(kin)=807.918 temperature=1007.591 | | Etotal =962.850 grad(E)=98.729 E(BOND)=298.418 E(ANGL)=411.487 | | E(IMPR)=148.849 E(VDW )=15.995 E(CDIH)=73.993 E(NOE )=14.108 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1789.009 E(kin)=838.253 temperature=1045.422 | | Etotal =950.756 grad(E)=97.934 E(BOND)=267.545 E(ANGL)=428.755 | | E(IMPR)=143.307 E(VDW )=16.458 E(CDIH)=66.119 E(NOE )=28.571 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1784.217 E(kin)=830.911 temperature=1036.266 | | Etotal =953.306 grad(E)=98.944 E(BOND)=298.315 E(ANGL)=417.915 | | E(IMPR)=128.650 E(VDW )=17.059 E(CDIH)=68.712 E(NOE )=22.656 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1802.632 E(kin)=753.426 temperature=939.632 | | Etotal =1049.206 grad(E)=106.552 E(BOND)=282.148 E(ANGL)=484.376 | | E(IMPR)=174.187 E(VDW )=16.762 E(CDIH)=59.667 E(NOE )=32.065 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1818.070 E(kin)=822.643 temperature=1025.955 | | Etotal =995.427 grad(E)=105.392 E(BOND)=272.056 E(ANGL)=443.815 | | E(IMPR)=161.743 E(VDW )=17.733 E(CDIH)=65.289 E(NOE )=34.791 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1811.687 E(kin)=816.647 temperature=1018.477 | | Etotal =995.040 grad(E)=107.266 E(BOND)=319.674 E(ANGL)=427.001 | | E(IMPR)=123.261 E(VDW )=17.733 E(CDIH)=85.175 E(NOE )=22.197 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1821.999 E(kin)=844.193 temperature=1052.831 | | Etotal =977.806 grad(E)=102.764 E(BOND)=276.224 E(ANGL)=448.612 | | E(IMPR)=124.878 E(VDW )=17.817 E(CDIH)=81.429 E(NOE )=28.846 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1806.958 E(kin)=797.139 temperature=994.148 | | Etotal =1009.819 grad(E)=106.409 E(BOND)=301.257 E(ANGL)=454.557 | | E(IMPR)=135.049 E(VDW )=20.990 E(CDIH)=71.276 E(NOE )=26.690 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1790.582 E(kin)=815.895 temperature=1017.540 | | Etotal =974.686 grad(E)=102.873 E(BOND)=290.325 E(ANGL)=456.388 | | E(IMPR)=118.277 E(VDW )=20.502 E(CDIH)=68.605 E(NOE )=20.589 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1790.671 E(kin)=804.180 temperature=1002.929 | | Etotal =986.492 grad(E)=104.099 E(BOND)=285.946 E(ANGL)=433.971 | | E(IMPR)=146.239 E(VDW )=20.044 E(CDIH)=71.782 E(NOE )=28.510 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1797.013 E(kin)=795.605 temperature=992.235 | | Etotal =1001.408 grad(E)=106.882 E(BOND)=350.965 E(ANGL)=414.865 | | E(IMPR)=116.930 E(VDW )=20.078 E(CDIH)=75.844 E(NOE )=22.725 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1794.176 E(kin)=750.787 temperature=936.340 | | Etotal =1043.389 grad(E)=102.198 E(BOND)=368.216 E(ANGL)=437.815 | | E(IMPR)=120.025 E(VDW )=21.435 E(CDIH)=73.719 E(NOE )=22.179 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1789.381 E(kin)=834.900 temperature=1041.241 | | Etotal =954.480 grad(E)=100.337 E(BOND)=316.020 E(ANGL)=396.246 | | E(IMPR)=118.434 E(VDW )=20.498 E(CDIH)=73.378 E(NOE )=29.905 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1797.894 E(kin)=809.728 temperature=1009.848 | | Etotal =988.167 grad(E)=104.866 E(BOND)=311.699 E(ANGL)=448.933 | | E(IMPR)=102.186 E(VDW )=19.843 E(CDIH)=71.738 E(NOE )=33.768 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1786.218 E(kin)=817.291 temperature=1019.280 | | Etotal =968.927 grad(E)=103.883 E(BOND)=299.256 E(ANGL)=438.301 | | E(IMPR)=122.300 E(VDW )=21.124 E(CDIH)=70.855 E(NOE )=17.091 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1778.830 E(kin)=819.798 temperature=1022.407 | | Etotal =959.032 grad(E)=99.122 E(BOND)=305.084 E(ANGL)=426.111 | | E(IMPR)=105.034 E(VDW )=20.456 E(CDIH)=75.910 E(NOE )=26.437 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1784.574 E(kin)=780.819 temperature=973.794 | | Etotal =1003.756 grad(E)=100.023 E(BOND)=348.201 E(ANGL)=409.015 | | E(IMPR)=128.565 E(VDW )=20.867 E(CDIH)=69.709 E(NOE )=27.398 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1778.594 E(kin)=845.313 temperature=1054.228 | | Etotal =933.281 grad(E)=94.891 E(BOND)=272.398 E(ANGL)=445.998 | | E(IMPR)=100.959 E(VDW )=20.531 E(CDIH)=72.572 E(NOE )=20.823 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1781.974 E(kin)=759.147 temperature=946.766 | | Etotal =1022.827 grad(E)=102.632 E(BOND)=299.145 E(ANGL)=492.669 | | E(IMPR)=111.106 E(VDW )=19.809 E(CDIH)=75.563 E(NOE )=24.535 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1789.664 E(kin)=820.746 temperature=1023.589 | | Etotal =968.918 grad(E)=100.632 E(BOND)=309.224 E(ANGL)=420.343 | | E(IMPR)=123.467 E(VDW )=18.058 E(CDIH)=66.918 E(NOE )=30.908 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1789.512 E(kin)=845.892 temperature=1054.950 | | Etotal =943.620 grad(E)=96.831 E(BOND)=260.083 E(ANGL)=465.217 | | E(IMPR)=107.293 E(VDW )=17.179 E(CDIH)=73.418 E(NOE )=20.430 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1763.381 E(kin)=833.831 temperature=1039.908 | | Etotal =929.551 grad(E)=98.492 E(BOND)=286.208 E(ANGL)=413.615 | | E(IMPR)=115.519 E(VDW )=18.401 E(CDIH)=80.095 E(NOE )=15.713 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1793.329 E(kin)=775.046 temperature=966.594 | | Etotal =1018.283 grad(E)=101.716 E(BOND)=320.895 E(ANGL)=449.791 | | E(IMPR)=127.643 E(VDW )=19.057 E(CDIH)=78.796 E(NOE )=22.101 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1787.261 E(kin)=833.336 temperature=1039.291 | | Etotal =953.925 grad(E)=98.273 E(BOND)=312.717 E(ANGL)=405.743 | | E(IMPR)=131.563 E(VDW )=17.337 E(CDIH)=75.561 E(NOE )=11.004 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1784.386 E(kin)=766.153 temperature=955.503 | | Etotal =1018.233 grad(E)=102.439 E(BOND)=305.694 E(ANGL)=488.129 | | E(IMPR)=111.572 E(VDW )=17.013 E(CDIH)=72.753 E(NOE )=23.073 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1779.906 E(kin)=741.842 temperature=925.184 | | Etotal =1038.064 grad(E)=104.894 E(BOND)=335.272 E(ANGL)=478.506 | | E(IMPR)=116.177 E(VDW )=17.363 E(CDIH)=73.298 E(NOE )=17.448 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1783.739 E(kin)=762.135 temperature=950.492 | | Etotal =1021.604 grad(E)=100.680 E(BOND)=329.618 E(ANGL)=456.821 | | E(IMPR)=113.575 E(VDW )=17.377 E(CDIH)=78.446 E(NOE )=25.768 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1790.769 E(kin)=817.240 temperature=1019.217 | | Etotal =973.529 grad(E)=97.522 E(BOND)=321.551 E(ANGL)=430.813 | | E(IMPR)=98.850 E(VDW )=17.697 E(CDIH)=78.238 E(NOE )=26.379 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1790.843 E(kin)=755.693 temperature=942.458 | | Etotal =1035.150 grad(E)=104.321 E(BOND)=333.107 E(ANGL)=452.188 | | E(IMPR)=119.837 E(VDW )=19.819 E(CDIH)=73.193 E(NOE )=37.007 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1789.908 E(kin)=764.880 temperature=953.916 | | Etotal =1025.028 grad(E)=101.625 E(BOND)=306.441 E(ANGL)=464.983 | | E(IMPR)=127.903 E(VDW )=22.236 E(CDIH)=80.115 E(NOE )=23.350 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1792.072 E(kin)=826.984 temperature=1031.368 | | Etotal =965.088 grad(E)=101.976 E(BOND)=262.815 E(ANGL)=435.804 | | E(IMPR)=144.530 E(VDW )=22.146 E(CDIH)=71.664 E(NOE )=28.129 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1779.089 E(kin)=808.758 temperature=1008.638 | | Etotal =970.331 grad(E)=98.685 E(BOND)=285.507 E(ANGL)=438.938 | | E(IMPR)=125.664 E(VDW )=22.907 E(CDIH)=70.439 E(NOE )=26.876 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1753.259 E(kin)=829.247 temperature=1034.191 | | Etotal =924.012 grad(E)=96.917 E(BOND)=255.785 E(ANGL)=428.721 | | E(IMPR)=118.518 E(VDW )=23.945 E(CDIH)=79.207 E(NOE )=17.836 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1791.534 E(kin)=756.627 temperature=943.624 | | Etotal =1034.907 grad(E)=108.525 E(BOND)=311.440 E(ANGL)=471.471 | | E(IMPR)=133.112 E(VDW )=23.335 E(CDIH)=76.189 E(NOE )=19.360 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1773.005 E(kin)=788.864 temperature=983.827 | | Etotal =984.141 grad(E)=100.247 E(BOND)=296.553 E(ANGL)=448.786 | | E(IMPR)=119.370 E(VDW )=23.381 E(CDIH)=69.432 E(NOE )=26.618 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1784.863 E(kin)=814.774 temperature=1016.141 | | Etotal =970.089 grad(E)=98.934 E(BOND)=291.229 E(ANGL)=436.184 | | E(IMPR)=122.447 E(VDW )=23.534 E(CDIH)=66.725 E(NOE )=29.970 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1775.774 E(kin)=834.973 temperature=1041.333 | | Etotal =940.801 grad(E)=96.528 E(BOND)=291.537 E(ANGL)=416.567 | | E(IMPR)=114.750 E(VDW )=22.185 E(CDIH)=69.806 E(NOE )=25.956 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1756.192 E(kin)=796.979 temperature=993.948 | | Etotal =959.213 grad(E)=99.661 E(BOND)=310.254 E(ANGL)=453.908 | | E(IMPR)=90.609 E(VDW )=20.187 E(CDIH)=70.095 E(NOE )=14.161 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1753.472 E(kin)=776.033 temperature=967.826 | | Etotal =977.438 grad(E)=97.001 E(BOND)=283.659 E(ANGL)=469.505 | | E(IMPR)=116.322 E(VDW )=21.512 E(CDIH)=62.980 E(NOE )=23.460 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1807.641 E(kin)=847.903 temperature=1057.458 | | Etotal =959.738 grad(E)=100.199 E(BOND)=318.214 E(ANGL)=415.833 | | E(IMPR)=107.851 E(VDW )=21.916 E(CDIH)=70.173 E(NOE )=25.750 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1795.366 E(kin)=786.347 temperature=980.688 | | Etotal =1009.019 grad(E)=103.972 E(BOND)=293.255 E(ANGL)=452.755 | | E(IMPR)=138.511 E(VDW )=23.539 E(CDIH)=76.960 E(NOE )=23.999 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1789.753 E(kin)=800.781 temperature=998.690 | | Etotal =988.972 grad(E)=102.890 E(BOND)=305.373 E(ANGL)=442.426 | | E(IMPR)=126.507 E(VDW )=22.548 E(CDIH)=64.969 E(NOE )=27.149 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1789.023 E(kin)=822.168 temperature=1025.362 | | Etotal =966.855 grad(E)=99.386 E(BOND)=362.624 E(ANGL)=399.166 | | E(IMPR)=102.355 E(VDW )=22.208 E(CDIH)=64.079 E(NOE )=16.423 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1775.944 E(kin)=774.700 temperature=966.163 | | Etotal =1001.243 grad(E)=97.356 E(BOND)=325.432 E(ANGL)=438.574 | | E(IMPR)=127.285 E(VDW )=23.007 E(CDIH)=58.317 E(NOE )=28.628 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1756.591 E(kin)=833.254 temperature=1039.189 | | Etotal =923.336 grad(E)=91.639 E(BOND)=290.006 E(ANGL)=410.715 | | E(IMPR)=104.971 E(VDW )=25.621 E(CDIH)=61.250 E(NOE )=30.774 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1769.581 E(kin)=825.111 temperature=1029.033 | | Etotal =944.470 grad(E)=99.031 E(BOND)=304.209 E(ANGL)=398.720 | | E(IMPR)=127.293 E(VDW )=26.596 E(CDIH)=53.871 E(NOE )=33.781 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1764.187 E(kin)=816.482 temperature=1018.271 | | Etotal =947.705 grad(E)=101.768 E(BOND)=307.237 E(ANGL)=394.335 | | E(IMPR)=131.126 E(VDW )=29.164 E(CDIH)=56.476 E(NOE )=29.368 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1742.948 E(kin)=806.403 temperature=1005.702 | | Etotal =936.544 grad(E)=101.533 E(BOND)=265.211 E(ANGL)=439.581 | | E(IMPR)=120.358 E(VDW )=30.555 E(CDIH)=58.809 E(NOE )=22.030 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1749.798 E(kin)=848.557 temperature=1058.273 | | Etotal =901.241 grad(E)=98.846 E(BOND)=325.052 E(ANGL)=370.214 | | E(IMPR)=100.941 E(VDW )=28.203 E(CDIH)=62.683 E(NOE )=14.147 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1755.410 E(kin)=799.513 temperature=997.108 | | Etotal =955.897 grad(E)=103.220 E(BOND)=317.229 E(ANGL)=427.205 | | E(IMPR)=107.430 E(VDW )=27.723 E(CDIH)=60.883 E(NOE )=15.428 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1744.669 E(kin)=805.040 temperature=1004.002 | | Etotal =939.629 grad(E)=98.124 E(BOND)=327.158 E(ANGL)=404.958 | | E(IMPR)=110.142 E(VDW )=24.951 E(CDIH)=55.724 E(NOE )=16.696 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1726.055 E(kin)=869.249 temperature=1084.080 | | Etotal =856.806 grad(E)=93.459 E(BOND)=267.912 E(ANGL)=401.592 | | E(IMPR)=98.111 E(VDW )=24.048 E(CDIH)=50.045 E(NOE )=15.098 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1723.696 E(kin)=740.026 temperature=922.919 | | Etotal =983.670 grad(E)=100.444 E(BOND)=310.118 E(ANGL)=476.630 | | E(IMPR)=98.215 E(VDW )=22.200 E(CDIH)=45.427 E(NOE )=31.081 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1729.397 E(kin)=852.377 temperature=1063.038 | | Etotal =877.020 grad(E)=93.275 E(BOND)=274.012 E(ANGL)=391.296 | | E(IMPR)=111.218 E(VDW )=21.802 E(CDIH)=39.723 E(NOE )=38.968 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1743.173 E(kin)=794.913 temperature=991.372 | | Etotal =948.260 grad(E)=95.037 E(BOND)=292.586 E(ANGL)=452.323 | | E(IMPR)=113.257 E(VDW )=21.110 E(CDIH)=36.111 E(NOE )=32.873 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1750.372 E(kin)=786.046 temperature=980.314 | | Etotal =964.325 grad(E)=99.871 E(BOND)=344.399 E(ANGL)=420.913 | | E(IMPR)=96.030 E(VDW )=19.410 E(CDIH)=43.012 E(NOE )=40.560 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1706.747 E(kin)=796.146 temperature=992.909 | | Etotal =910.601 grad(E)=93.542 E(BOND)=303.053 E(ANGL)=440.455 | | E(IMPR)=78.621 E(VDW )=20.805 E(CDIH)=44.795 E(NOE )=22.871 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1705.172 E(kin)=815.848 temperature=1017.480 | | Etotal =889.324 grad(E)=98.648 E(BOND)=277.712 E(ANGL)=430.737 | | E(IMPR)=99.438 E(VDW )=21.975 E(CDIH)=45.152 E(NOE )=14.310 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1711.555 E(kin)=791.857 temperature=987.561 | | Etotal =919.698 grad(E)=99.245 E(BOND)=290.934 E(ANGL)=451.858 | | E(IMPR)=93.623 E(VDW )=22.502 E(CDIH)=51.280 E(NOE )=9.500 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1724.161 E(kin)=791.990 temperature=987.727 | | Etotal =932.170 grad(E)=96.138 E(BOND)=289.037 E(ANGL)=473.966 | | E(IMPR)=81.237 E(VDW )=21.038 E(CDIH)=51.216 E(NOE )=15.677 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1707.867 E(kin)=783.933 temperature=977.678 | | Etotal =923.934 grad(E)=94.350 E(BOND)=322.524 E(ANGL)=426.158 | | E(IMPR)=88.836 E(VDW )=20.999 E(CDIH)=55.905 E(NOE )=9.512 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1712.497 E(kin)=843.808 temperature=1052.351 | | Etotal =868.689 grad(E)=91.341 E(BOND)=302.904 E(ANGL)=387.191 | | E(IMPR)=83.910 E(VDW )=21.184 E(CDIH)=58.535 E(NOE )=14.964 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1713.306 E(kin)=805.024 temperature=1003.982 | | Etotal =908.282 grad(E)=95.296 E(BOND)=263.788 E(ANGL)=430.331 | | E(IMPR)=112.861 E(VDW )=21.175 E(CDIH)=51.147 E(NOE )=28.980 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1697.718 E(kin)=795.987 temperature=992.711 | | Etotal =901.730 grad(E)=94.485 E(BOND)=294.922 E(ANGL)=418.825 | | E(IMPR)=99.126 E(VDW )=20.456 E(CDIH)=51.555 E(NOE )=16.846 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1709.527 E(kin)=844.796 temperature=1053.583 | | Etotal =864.731 grad(E)=91.715 E(BOND)=285.192 E(ANGL)=392.130 | | E(IMPR)=91.256 E(VDW )=21.434 E(CDIH)=53.184 E(NOE )=21.535 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1717.558 E(kin)=742.816 temperature=926.399 | | Etotal =974.742 grad(E)=95.564 E(BOND)=330.416 E(ANGL)=438.359 | | E(IMPR)=113.203 E(VDW )=21.248 E(CDIH)=55.152 E(NOE )=16.364 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1697.477 E(kin)=796.295 temperature=993.095 | | Etotal =901.182 grad(E)=90.065 E(BOND)=283.819 E(ANGL)=456.702 | | E(IMPR)=73.400 E(VDW )=21.319 E(CDIH)=53.350 E(NOE )=12.592 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1725.128 E(kin)=812.215 temperature=1012.949 | | Etotal =912.914 grad(E)=92.127 E(BOND)=313.098 E(ANGL)=401.448 | | E(IMPR)=106.438 E(VDW )=19.994 E(CDIH)=56.780 E(NOE )=15.156 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1723.212 E(kin)=776.629 temperature=968.569 | | Etotal =946.583 grad(E)=95.034 E(BOND)=300.459 E(ANGL)=435.321 | | E(IMPR)=112.769 E(VDW )=18.501 E(CDIH)=47.485 E(NOE )=32.047 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1707.059 E(kin)=822.459 temperature=1025.725 | | Etotal =884.600 grad(E)=90.643 E(BOND)=268.541 E(ANGL)=403.953 | | E(IMPR)=116.829 E(VDW )=17.383 E(CDIH)=47.683 E(NOE )=30.213 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1710.355 E(kin)=809.713 temperature=1009.829 | | Etotal =900.642 grad(E)=92.504 E(BOND)=312.038 E(ANGL)=377.240 | | E(IMPR)=126.356 E(VDW )=16.550 E(CDIH)=46.674 E(NOE )=21.784 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1711.262 E(kin)=872.559 temperature=1088.208 | | Etotal =838.702 grad(E)=93.172 E(BOND)=247.665 E(ANGL)=383.511 | | E(IMPR)=122.075 E(VDW )=17.007 E(CDIH)=48.246 E(NOE )=20.199 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1735.260 E(kin)=807.286 temperature=1006.802 | | Etotal =927.974 grad(E)=97.346 E(BOND)=308.668 E(ANGL)=424.194 | | E(IMPR)=111.387 E(VDW )=17.160 E(CDIH)=49.929 E(NOE )=16.636 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1689.620 E(kin)=834.798 temperature=1041.114 | | Etotal =854.822 grad(E)=91.162 E(BOND)=286.750 E(ANGL)=386.018 | | E(IMPR)=96.605 E(VDW )=16.186 E(CDIH)=50.959 E(NOE )=18.304 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1709.165 E(kin)=774.917 temperature=966.434 | | Etotal =934.247 grad(E)=97.074 E(BOND)=352.880 E(ANGL)=396.042 | | E(IMPR)=92.722 E(VDW )=14.528 E(CDIH)=52.684 E(NOE )=25.391 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1691.600 E(kin)=792.824 temperature=988.766 | | Etotal =898.776 grad(E)=93.755 E(BOND)=297.241 E(ANGL)=422.355 | | E(IMPR)=89.567 E(VDW )=15.195 E(CDIH)=48.502 E(NOE )=25.917 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1711.963 E(kin)=805.199 temperature=1004.200 | | Etotal =906.764 grad(E)=96.424 E(BOND)=303.943 E(ANGL)=407.625 | | E(IMPR)=111.403 E(VDW )=18.212 E(CDIH)=48.890 E(NOE )=16.692 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1717.402 E(kin)=834.420 temperature=1040.643 | | Etotal =882.981 grad(E)=96.901 E(BOND)=304.401 E(ANGL)=390.308 | | E(IMPR)=103.681 E(VDW )=19.746 E(CDIH)=51.768 E(NOE )=13.079 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1731.546 E(kin)=777.147 temperature=969.215 | | Etotal =954.399 grad(E)=96.074 E(BOND)=304.412 E(ANGL)=443.623 | | E(IMPR)=106.005 E(VDW )=20.124 E(CDIH)=57.684 E(NOE )=22.550 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1720.389 E(kin)=830.788 temperature=1036.113 | | Etotal =889.600 grad(E)=96.330 E(BOND)=287.422 E(ANGL)=420.399 | | E(IMPR)=92.573 E(VDW )=20.903 E(CDIH)=50.294 E(NOE )=18.009 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1720.172 E(kin)=772.190 temperature=963.032 | | Etotal =947.983 grad(E)=97.850 E(BOND)=329.175 E(ANGL)=429.388 | | E(IMPR)=102.653 E(VDW )=20.957 E(CDIH)=51.309 E(NOE )=14.502 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1732.239 E(kin)=822.032 temperature=1025.193 | | Etotal =910.207 grad(E)=96.952 E(BOND)=277.162 E(ANGL)=429.586 | | E(IMPR)=93.310 E(VDW )=21.129 E(CDIH)=67.755 E(NOE )=21.266 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1707.892 E(kin)=799.309 temperature=996.854 | | Etotal =908.584 grad(E)=97.675 E(BOND)=313.342 E(ANGL)=413.122 | | E(IMPR)=97.239 E(VDW )=22.844 E(CDIH)=53.562 E(NOE )=8.474 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1724.930 E(kin)=848.088 temperature=1057.688 | | Etotal =876.842 grad(E)=96.847 E(BOND)=298.515 E(ANGL)=400.338 | | E(IMPR)=93.969 E(VDW )=23.367 E(CDIH)=47.546 E(NOE )=13.107 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1727.204 E(kin)=820.885 temperature=1023.763 | | Etotal =906.319 grad(E)=92.927 E(BOND)=284.500 E(ANGL)=391.959 | | E(IMPR)=130.723 E(VDW )=23.256 E(CDIH)=53.659 E(NOE )=22.221 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1719.157 E(kin)=821.559 temperature=1024.603 | | Etotal =897.598 grad(E)=94.391 E(BOND)=276.751 E(ANGL)=418.369 | | E(IMPR)=99.025 E(VDW )=23.531 E(CDIH)=61.065 E(NOE )=18.857 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1748.665 E(kin)=791.612 temperature=987.255 | | Etotal =957.053 grad(E)=99.702 E(BOND)=281.654 E(ANGL)=442.466 | | E(IMPR)=135.337 E(VDW )=21.701 E(CDIH)=62.151 E(NOE )=13.744 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1727.541 E(kin)=815.685 temperature=1017.277 | | Etotal =911.856 grad(E)=96.548 E(BOND)=303.476 E(ANGL)=426.664 | | E(IMPR)=83.844 E(VDW )=21.112 E(CDIH)=58.051 E(NOE )=18.710 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1714.773 E(kin)=862.859 temperature=1076.110 | | Etotal =851.914 grad(E)=88.878 E(BOND)=253.926 E(ANGL)=391.669 | | E(IMPR)=101.184 E(VDW )=20.231 E(CDIH)=55.449 E(NOE )=29.455 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1692.240 E(kin)=774.127 temperature=965.448 | | Etotal =918.113 grad(E)=95.767 E(BOND)=319.594 E(ANGL)=384.945 | | E(IMPR)=129.681 E(VDW )=20.018 E(CDIH)=53.705 E(NOE )=10.169 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1721.411 E(kin)=816.512 temperature=1018.308 | | Etotal =904.899 grad(E)=92.298 E(BOND)=320.186 E(ANGL)=371.182 | | E(IMPR)=105.523 E(VDW )=20.176 E(CDIH)=61.914 E(NOE )=25.918 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1739.100 E(kin)=765.084 temperature=954.171 | | Etotal =974.015 grad(E)=101.625 E(BOND)=317.742 E(ANGL)=449.498 | | E(IMPR)=101.611 E(VDW )=19.859 E(CDIH)=55.008 E(NOE )=30.297 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1740.267 E(kin)=785.438 temperature=979.555 | | Etotal =954.829 grad(E)=100.056 E(BOND)=300.937 E(ANGL)=446.985 | | E(IMPR)=112.799 E(VDW )=19.166 E(CDIH)=51.498 E(NOE )=23.445 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1726.094 E(kin)=826.274 temperature=1030.484 | | Etotal =899.820 grad(E)=93.187 E(BOND)=268.713 E(ANGL)=429.401 | | E(IMPR)=99.388 E(VDW )=18.010 E(CDIH)=56.287 E(NOE )=28.020 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1727.502 E(kin)=790.479 temperature=985.842 | | Etotal =937.023 grad(E)=98.707 E(BOND)=333.706 E(ANGL)=390.248 | | E(IMPR)=113.167 E(VDW )=18.165 E(CDIH)=63.098 E(NOE )=18.640 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1700.848 E(kin)=846.753 temperature=1056.024 | | Etotal =854.095 grad(E)=91.523 E(BOND)=307.135 E(ANGL)=338.971 | | E(IMPR)=116.703 E(VDW )=16.562 E(CDIH)=54.188 E(NOE )=20.536 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1742.014 E(kin)=799.347 temperature=996.901 | | Etotal =942.667 grad(E)=95.294 E(BOND)=299.622 E(ANGL)=420.542 | | E(IMPR)=125.066 E(VDW )=16.393 E(CDIH)=54.910 E(NOE )=26.134 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1743.282 E(kin)=804.619 temperature=1003.476 | | Etotal =938.663 grad(E)=96.404 E(BOND)=328.841 E(ANGL)=394.626 | | E(IMPR)=126.205 E(VDW )=15.278 E(CDIH)=57.317 E(NOE )=16.397 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1719.689 E(kin)=793.845 temperature=990.040 | | Etotal =925.844 grad(E)=93.353 E(BOND)=322.565 E(ANGL)=415.578 | | E(IMPR)=99.524 E(VDW )=14.686 E(CDIH)=56.300 E(NOE )=17.191 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1730.155 E(kin)=805.026 temperature=1003.983 | | Etotal =925.130 grad(E)=95.812 E(BOND)=291.363 E(ANGL)=421.156 | | E(IMPR)=119.767 E(VDW )=13.662 E(CDIH)=55.096 E(NOE )=24.087 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1727.249 E(kin)=814.901 temperature=1016.299 | | Etotal =912.348 grad(E)=97.679 E(BOND)=273.513 E(ANGL)=416.068 | | E(IMPR)=134.810 E(VDW )=13.627 E(CDIH)=61.295 E(NOE )=13.034 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1742.441 E(kin)=773.311 temperature=964.431 | | Etotal =969.130 grad(E)=99.963 E(BOND)=273.443 E(ANGL)=464.992 | | E(IMPR)=128.806 E(VDW )=13.696 E(CDIH)=69.273 E(NOE )=18.920 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1732.179 E(kin)=810.306 temperature=1010.569 | | Etotal =921.873 grad(E)=98.802 E(BOND)=304.048 E(ANGL)=412.304 | | E(IMPR)=110.931 E(VDW )=13.922 E(CDIH)=61.158 E(NOE )=19.509 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1731.792 E(kin)=764.094 temperature=952.935 | | Etotal =967.698 grad(E)=96.587 E(BOND)=330.275 E(ANGL)=417.394 | | E(IMPR)=131.975 E(VDW )=12.853 E(CDIH)=62.350 E(NOE )=12.850 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1744.296 E(kin)=795.075 temperature=991.574 | | Etotal =949.221 grad(E)=100.423 E(BOND)=253.944 E(ANGL)=467.359 | | E(IMPR)=135.384 E(VDW )=14.219 E(CDIH)=58.099 E(NOE )=20.215 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1725.071 E(kin)=837.974 temperature=1045.075 | | Etotal =887.097 grad(E)=95.534 E(BOND)=315.882 E(ANGL)=363.095 | | E(IMPR)=113.417 E(VDW )=12.985 E(CDIH)=62.000 E(NOE )=19.718 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1744.629 E(kin)=794.070 temperature=990.320 | | Etotal =950.559 grad(E)=100.338 E(BOND)=311.082 E(ANGL)=435.209 | | E(IMPR)=117.348 E(VDW )=11.042 E(CDIH)=59.225 E(NOE )=16.654 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1717.082 E(kin)=807.446 temperature=1007.002 | | Etotal =909.636 grad(E)=97.973 E(BOND)=282.887 E(ANGL)=418.789 | | E(IMPR)=120.513 E(VDW )=11.545 E(CDIH)=62.301 E(NOE )=13.601 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1719.364 E(kin)=820.891 temperature=1023.770 | | Etotal =898.473 grad(E)=99.102 E(BOND)=302.546 E(ANGL)=385.464 | | E(IMPR)=124.045 E(VDW )=12.628 E(CDIH)=58.460 E(NOE )=15.330 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1722.268 E(kin)=806.574 temperature=1005.915 | | Etotal =915.694 grad(E)=100.512 E(BOND)=285.934 E(ANGL)=421.591 | | E(IMPR)=118.308 E(VDW )=13.271 E(CDIH)=62.403 E(NOE )=14.187 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1747.011 E(kin)=770.228 temperature=960.586 | | Etotal =976.782 grad(E)=101.077 E(BOND)=308.994 E(ANGL)=428.267 | | E(IMPR)=139.110 E(VDW )=14.736 E(CDIH)=61.422 E(NOE )=24.253 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1747.401 E(kin)=747.180 temperature=931.841 | | Etotal =1000.221 grad(E)=105.780 E(BOND)=340.878 E(ANGL)=430.504 | | E(IMPR)=133.293 E(VDW )=13.882 E(CDIH)=62.819 E(NOE )=18.845 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1721.651 E(kin)=837.418 temperature=1044.382 | | Etotal =884.233 grad(E)=94.996 E(BOND)=275.479 E(ANGL)=404.339 | | E(IMPR)=108.784 E(VDW )=14.583 E(CDIH)=65.011 E(NOE )=16.036 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1744.045 E(kin)=825.018 temperature=1028.916 | | Etotal =919.028 grad(E)=96.469 E(BOND)=300.501 E(ANGL)=404.337 | | E(IMPR)=119.649 E(VDW )=14.908 E(CDIH)=57.440 E(NOE )=22.192 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3966.485 E(kin)=827.142 temperature=1031.566 | | Etotal =3139.344 grad(E)=114.495 E(BOND)=311.891 E(ANGL)=422.383 | | E(IMPR)=90.299 E(VDW )=8.653 E(CDIH)=2285.538 E(NOE )=20.581 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1443.552 E(kin)=770.278 temperature=960.648 | | Etotal =673.275 grad(E)=58.422 E(BOND)=118.942 E(ANGL)=279.211 | | E(IMPR)=87.478 E(VDW )=17.574 E(CDIH)=115.070 E(NOE )=54.999 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01121 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1449.845 E(kin)=770.278 temperature=960.648 | | Etotal =679.567 grad(E)=58.421 E(BOND)=118.942 E(ANGL)=279.211 | | E(IMPR)=87.478 E(VDW )=23.866 E(CDIH)=115.070 E(NOE )=54.999 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1395.512 E(kin)=719.311 temperature=897.084 | | Etotal =676.201 grad(E)=56.953 E(BOND)=125.132 E(ANGL)=299.137 | | E(IMPR)=80.956 E(VDW )=38.807 E(CDIH)=87.163 E(NOE )=45.006 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996760 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1409.736 E(kin)=719.311 temperature=897.084 | | Etotal =690.425 grad(E)=56.949 E(BOND)=125.132 E(ANGL)=299.137 | | E(IMPR)=80.956 E(VDW )=53.030 E(CDIH)=87.163 E(NOE )=45.006 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1294.104 E(kin)=677.481 temperature=844.916 | | Etotal =616.623 grad(E)=57.677 E(BOND)=124.399 E(ANGL)=275.513 | | E(IMPR)=66.990 E(VDW )=14.510 E(CDIH)=73.638 E(NOE )=61.573 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994019 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1298.913 E(kin)=677.481 temperature=844.916 | | Etotal =621.432 grad(E)=57.684 E(BOND)=124.399 E(ANGL)=275.513 | | E(IMPR)=66.990 E(VDW )=19.319 E(CDIH)=73.638 E(NOE )=61.573 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1213.659 E(kin)=620.668 temperature=774.063 | | Etotal =592.991 grad(E)=54.992 E(BOND)=130.550 E(ANGL)=221.359 | | E(IMPR)=68.019 E(VDW )=18.483 E(CDIH)=81.771 E(NOE )=72.809 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967578 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1219.552 E(kin)=620.668 temperature=774.063 | | Etotal =598.884 grad(E)=54.997 E(BOND)=130.550 E(ANGL)=221.359 | | E(IMPR)=68.019 E(VDW )=24.376 E(CDIH)=81.771 E(NOE )=72.809 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1233.141 E(kin)=596.800 temperature=744.296 | | Etotal =636.341 grad(E)=59.068 E(BOND)=149.488 E(ANGL)=256.420 | | E(IMPR)=70.052 E(VDW )=33.392 E(CDIH)=25.589 E(NOE )=101.401 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992395 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1244.412 E(kin)=596.800 temperature=744.296 | | Etotal =647.612 grad(E)=59.067 E(BOND)=149.488 E(ANGL)=256.420 | | E(IMPR)=70.052 E(VDW )=44.662 E(CDIH)=25.589 E(NOE )=101.401 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1173.397 E(kin)=545.520 temperature=680.343 | | Etotal =627.876 grad(E)=60.899 E(BOND)=149.166 E(ANGL)=262.120 | | E(IMPR)=53.151 E(VDW )=25.376 E(CDIH)=12.213 E(NOE )=125.849 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971918 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1181.098 E(kin)=545.520 temperature=680.343 | | Etotal =635.578 grad(E)=60.908 E(BOND)=149.166 E(ANGL)=262.120 | | E(IMPR)=53.151 E(VDW )=33.078 E(CDIH)=12.213 E(NOE )=125.849 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1159.298 E(kin)=560.134 temperature=698.568 | | Etotal =599.164 grad(E)=60.607 E(BOND)=152.326 E(ANGL)=231.877 | | E(IMPR)=57.872 E(VDW )=19.479 E(CDIH)=58.298 E(NOE )=79.311 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07472 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1164.433 E(kin)=560.134 temperature=698.568 | | Etotal =604.299 grad(E)=60.624 E(BOND)=152.326 E(ANGL)=231.877 | | E(IMPR)=57.872 E(VDW )=24.614 E(CDIH)=58.298 E(NOE )=79.311 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1063.117 E(kin)=495.318 temperature=617.734 | | Etotal =567.798 grad(E)=59.330 E(BOND)=145.927 E(ANGL)=216.920 | | E(IMPR)=64.011 E(VDW )=25.469 E(CDIH)=33.092 E(NOE )=82.379 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02956 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1070.097 E(kin)=495.318 temperature=617.734 | | Etotal =574.778 grad(E)=59.327 E(BOND)=145.927 E(ANGL)=216.920 | | E(IMPR)=64.011 E(VDW )=32.449 E(CDIH)=33.092 E(NOE )=82.379 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=987.682 E(kin)=436.540 temperature=544.428 | | Etotal =551.142 grad(E)=59.387 E(BOND)=141.626 E(ANGL)=235.194 | | E(IMPR)=54.700 E(VDW )=23.937 E(CDIH)=29.779 E(NOE )=65.907 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989869 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=993.338 E(kin)=436.540 temperature=544.428 | | Etotal =556.798 grad(E)=59.391 E(BOND)=141.626 E(ANGL)=235.194 | | E(IMPR)=54.700 E(VDW )=29.593 E(CDIH)=29.779 E(NOE )=65.907 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=928.472 E(kin)=386.222 temperature=481.675 | | Etotal =542.250 grad(E)=59.462 E(BOND)=143.541 E(ANGL)=206.759 | | E(IMPR)=55.430 E(VDW )=28.051 E(CDIH)=32.329 E(NOE )=76.140 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963349 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=934.620 E(kin)=386.222 temperature=481.675 | | Etotal =548.398 grad(E)=59.474 E(BOND)=143.541 E(ANGL)=206.759 | | E(IMPR)=55.430 E(VDW )=34.199 E(CDIH)=32.329 E(NOE )=76.140 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=852.124 E(kin)=346.714 temperature=432.403 | | Etotal =505.410 grad(E)=56.284 E(BOND)=122.650 E(ANGL)=181.437 | | E(IMPR)=51.656 E(VDW )=32.456 E(CDIH)=31.804 E(NOE )=85.406 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.960896 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=859.684 E(kin)=346.714 temperature=432.403 | | Etotal =512.969 grad(E)=56.313 E(BOND)=122.650 E(ANGL)=181.437 | | E(IMPR)=51.656 E(VDW )=40.016 E(CDIH)=31.804 E(NOE )=85.406 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=752.242 E(kin)=322.923 temperature=402.732 | | Etotal =429.318 grad(E)=53.193 E(BOND)=102.375 E(ANGL)=157.661 | | E(IMPR)=31.737 E(VDW )=34.165 E(CDIH)=30.516 E(NOE )=72.865 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00683 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=759.100 E(kin)=322.923 temperature=402.732 | | Etotal =436.177 grad(E)=53.179 E(BOND)=102.375 E(ANGL)=157.661 | | E(IMPR)=31.737 E(VDW )=41.023 E(CDIH)=30.516 E(NOE )=72.865 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=682.847 E(kin)=271.783 temperature=338.953 | | Etotal =411.064 grad(E)=51.686 E(BOND)=96.833 E(ANGL)=146.112 | | E(IMPR)=40.476 E(VDW )=32.264 E(CDIH)=27.904 E(NOE )=67.476 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968437 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=688.563 E(kin)=271.783 temperature=338.953 | | Etotal =416.780 grad(E)=51.704 E(BOND)=96.833 E(ANGL)=146.112 | | E(IMPR)=40.476 E(VDW )=37.980 E(CDIH)=27.904 E(NOE )=67.476 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=588.335 E(kin)=250.003 temperature=311.790 | | Etotal =338.331 grad(E)=46.761 E(BOND)=70.228 E(ANGL)=133.814 | | E(IMPR)=30.728 E(VDW )=27.984 E(CDIH)=37.871 E(NOE )=37.707 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03930 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=592.150 E(kin)=250.003 temperature=311.790 | | Etotal =342.147 grad(E)=46.846 E(BOND)=70.228 E(ANGL)=133.814 | | E(IMPR)=30.728 E(VDW )=31.800 E(CDIH)=37.871 E(NOE )=37.707 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=526.300 E(kin)=197.395 temperature=246.180 | | Etotal =328.905 grad(E)=45.765 E(BOND)=70.437 E(ANGL)=114.717 | | E(IMPR)=29.016 E(VDW )=20.655 E(CDIH)=38.524 E(NOE )=55.555 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984719 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=527.730 E(kin)=197.395 temperature=246.180 | | Etotal =330.335 grad(E)=45.778 E(BOND)=70.437 E(ANGL)=114.717 | | E(IMPR)=29.016 E(VDW )=22.085 E(CDIH)=38.524 E(NOE )=55.555 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=451.903 E(kin)=158.262 temperature=197.375 | | Etotal =293.641 grad(E)=42.079 E(BOND)=57.927 E(ANGL)=94.307 | | E(IMPR)=24.468 E(VDW )=27.825 E(CDIH)=27.260 E(NOE )=61.855 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986877 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=455.829 E(kin)=158.262 temperature=197.375 | | Etotal =297.568 grad(E)=42.103 E(BOND)=57.927 E(ANGL)=94.307 | | E(IMPR)=24.468 E(VDW )=31.751 E(CDIH)=27.260 E(NOE )=61.855 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=351.207 E(kin)=127.173 temperature=158.603 | | Etotal =224.034 grad(E)=34.674 E(BOND)=38.171 E(ANGL)=73.465 | | E(IMPR)=13.210 E(VDW )=14.283 E(CDIH)=26.383 E(NOE )=58.523 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05735 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=351.023 E(kin)=127.173 temperature=158.603 | | Etotal =223.850 grad(E)=34.657 E(BOND)=38.171 E(ANGL)=73.465 | | E(IMPR)=13.210 E(VDW )=14.100 E(CDIH)=26.383 E(NOE )=58.523 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=279.999 E(kin)=82.811 temperature=103.277 | | Etotal =197.189 grad(E)=29.877 E(BOND)=30.668 E(ANGL)=58.692 | | E(IMPR)=12.723 E(VDW )=6.523 E(CDIH)=31.191 E(NOE )=57.391 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03277 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =150.835 grad(E)=3.975 E(BOND)=6.396 E(ANGL)=23.235 | | E(IMPR)=3.963 E(VDW )=29.845 E(CDIH)=30.285 E(NOE )=57.111 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =144.392 grad(E)=1.497 E(BOND)=5.203 E(ANGL)=20.866 | | E(IMPR)=3.120 E(VDW )=26.431 E(CDIH)=29.260 E(NOE )=59.511 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =141.802 grad(E)=1.680 E(BOND)=5.609 E(ANGL)=19.960 | | E(IMPR)=3.062 E(VDW )=25.395 E(CDIH)=28.544 E(NOE )=59.232 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =139.581 grad(E)=1.129 E(BOND)=6.105 E(ANGL)=19.873 | | E(IMPR)=2.855 E(VDW )=24.289 E(CDIH)=28.651 E(NOE )=57.808 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =138.038 grad(E)=1.460 E(BOND)=5.664 E(ANGL)=19.586 | | E(IMPR)=3.028 E(VDW )=23.709 E(CDIH)=28.663 E(NOE )=57.388 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =136.416 grad(E)=1.255 E(BOND)=5.437 E(ANGL)=19.900 | | E(IMPR)=3.148 E(VDW )=22.530 E(CDIH)=28.813 E(NOE )=56.589 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =135.108 grad(E)=1.198 E(BOND)=4.859 E(ANGL)=20.226 | | E(IMPR)=3.012 E(VDW )=22.435 E(CDIH)=28.442 E(NOE )=56.134 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =134.206 grad(E)=0.893 E(BOND)=4.814 E(ANGL)=20.130 | | E(IMPR)=2.925 E(VDW )=22.395 E(CDIH)=28.523 E(NOE )=55.419 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =133.470 grad(E)=0.764 E(BOND)=4.927 E(ANGL)=19.793 | | E(IMPR)=2.772 E(VDW )=22.022 E(CDIH)=28.344 E(NOE )=55.612 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =132.907 grad(E)=0.859 E(BOND)=4.955 E(ANGL)=19.642 | | E(IMPR)=2.680 E(VDW )=21.786 E(CDIH)=28.479 E(NOE )=55.364 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =132.522 grad(E)=0.699 E(BOND)=5.344 E(ANGL)=19.712 | | E(IMPR)=2.653 E(VDW )=21.698 E(CDIH)=28.241 E(NOE )=54.874 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =132.131 grad(E)=0.481 E(BOND)=5.166 E(ANGL)=19.687 | | E(IMPR)=2.618 E(VDW )=21.725 E(CDIH)=27.932 E(NOE )=55.003 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =131.871 grad(E)=0.583 E(BOND)=4.844 E(ANGL)=19.510 | | E(IMPR)=2.665 E(VDW )=21.746 E(CDIH)=27.697 E(NOE )=55.409 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =131.596 grad(E)=0.582 E(BOND)=4.839 E(ANGL)=19.373 | | E(IMPR)=2.666 E(VDW )=21.583 E(CDIH)=27.325 E(NOE )=55.809 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =131.409 grad(E)=0.458 E(BOND)=4.979 E(ANGL)=19.393 | | E(IMPR)=2.621 E(VDW )=21.440 E(CDIH)=27.224 E(NOE )=55.753 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =131.232 grad(E)=0.488 E(BOND)=5.107 E(ANGL)=19.304 | | E(IMPR)=2.637 E(VDW )=21.370 E(CDIH)=27.249 E(NOE )=55.564 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =131.081 grad(E)=0.475 E(BOND)=5.047 E(ANGL)=19.105 | | E(IMPR)=2.652 E(VDW )=21.170 E(CDIH)=27.183 E(NOE )=55.923 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =130.893 grad(E)=0.400 E(BOND)=4.914 E(ANGL)=19.071 | | E(IMPR)=2.634 E(VDW )=20.921 E(CDIH)=27.043 E(NOE )=56.310 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =130.747 grad(E)=0.334 E(BOND)=4.928 E(ANGL)=19.087 | | E(IMPR)=2.676 E(VDW )=20.779 E(CDIH)=26.948 E(NOE )=56.329 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =130.615 grad(E)=0.452 E(BOND)=4.886 E(ANGL)=19.249 | | E(IMPR)=2.701 E(VDW )=20.695 E(CDIH)=26.837 E(NOE )=56.246 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =130.383 grad(E)=0.626 E(BOND)=5.105 E(ANGL)=19.459 | | E(IMPR)=2.645 E(VDW )=20.422 E(CDIH)=26.466 E(NOE )=56.287 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =130.030 grad(E)=0.496 E(BOND)=4.990 E(ANGL)=19.592 | | E(IMPR)=2.571 E(VDW )=20.067 E(CDIH)=26.185 E(NOE )=56.625 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =129.697 grad(E)=0.599 E(BOND)=4.905 E(ANGL)=19.564 | | E(IMPR)=2.634 E(VDW )=19.610 E(CDIH)=26.024 E(NOE )=56.960 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =129.365 grad(E)=0.442 E(BOND)=4.873 E(ANGL)=19.329 | | E(IMPR)=2.561 E(VDW )=19.871 E(CDIH)=25.558 E(NOE )=57.174 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =129.142 grad(E)=0.485 E(BOND)=4.808 E(ANGL)=19.097 | | E(IMPR)=2.547 E(VDW )=19.673 E(CDIH)=25.239 E(NOE )=57.779 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =128.921 grad(E)=0.632 E(BOND)=4.727 E(ANGL)=19.187 | | E(IMPR)=2.508 E(VDW )=19.253 E(CDIH)=25.006 E(NOE )=58.240 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =128.776 grad(E)=0.386 E(BOND)=4.781 E(ANGL)=19.452 | | E(IMPR)=2.486 E(VDW )=19.202 E(CDIH)=24.704 E(NOE )=58.152 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =128.614 grad(E)=0.512 E(BOND)=4.875 E(ANGL)=19.745 | | E(IMPR)=2.552 E(VDW )=19.132 E(CDIH)=24.224 E(NOE )=58.088 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =128.415 grad(E)=0.460 E(BOND)=4.663 E(ANGL)=19.490 | | E(IMPR)=2.486 E(VDW )=19.169 E(CDIH)=23.842 E(NOE )=58.765 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =128.267 grad(E)=0.363 E(BOND)=4.658 E(ANGL)=19.380 | | E(IMPR)=2.505 E(VDW )=19.153 E(CDIH)=23.559 E(NOE )=59.011 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =128.151 grad(E)=0.384 E(BOND)=4.826 E(ANGL)=19.308 | | E(IMPR)=2.461 E(VDW )=19.095 E(CDIH)=23.402 E(NOE )=59.059 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =127.985 grad(E)=0.382 E(BOND)=4.910 E(ANGL)=19.305 | | E(IMPR)=2.430 E(VDW )=18.825 E(CDIH)=23.267 E(NOE )=59.247 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =127.842 grad(E)=0.390 E(BOND)=4.815 E(ANGL)=19.242 | | E(IMPR)=2.424 E(VDW )=18.611 E(CDIH)=22.997 E(NOE )=59.753 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =127.732 grad(E)=0.277 E(BOND)=4.758 E(ANGL)=19.286 | | E(IMPR)=2.395 E(VDW )=18.511 E(CDIH)=22.751 E(NOE )=60.031 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =127.620 grad(E)=0.373 E(BOND)=4.773 E(ANGL)=19.305 | | E(IMPR)=2.444 E(VDW )=18.587 E(CDIH)=22.544 E(NOE )=59.966 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =127.517 grad(E)=0.259 E(BOND)=4.651 E(ANGL)=19.170 | | E(IMPR)=2.492 E(VDW )=18.554 E(CDIH)=22.452 E(NOE )=60.198 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =127.372 grad(E)=0.450 E(BOND)=4.557 E(ANGL)=19.083 | | E(IMPR)=2.500 E(VDW )=18.713 E(CDIH)=22.203 E(NOE )=60.317 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =127.171 grad(E)=0.323 E(BOND)=4.635 E(ANGL)=19.259 | | E(IMPR)=2.481 E(VDW )=18.619 E(CDIH)=21.696 E(NOE )=60.481 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =127.030 grad(E)=0.475 E(BOND)=4.562 E(ANGL)=19.339 | | E(IMPR)=2.489 E(VDW )=18.409 E(CDIH)=21.529 E(NOE )=60.701 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =126.856 grad(E)=0.397 E(BOND)=4.603 E(ANGL)=19.247 | | E(IMPR)=2.439 E(VDW )=18.039 E(CDIH)=21.457 E(NOE )=61.070 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.950 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.950 E(NOE)= 35.020 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.819649E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -50.811 Energy= 0.026 C= 1.000 Equil= -70.065 Delta= -9.254 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 164.681 Energy= 0.016 C= 1.000 Equil= 147.356 Delta= -7.325 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.919 Energy= 0.058 C= 1.000 Equil= -31.762 Delta= -13.843 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 3.831 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 3.83081 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.411380E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.505 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.504755 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.335 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.334617 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_78.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_78.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 79.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.134862051E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.10221 -0.08492 -0.09172 ang. mom. [amu A/ps] : -1146.78826 -13290.47116 79223.01663 kin. ener. [Kcal/mol] : 0.83809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1576.054 E(kin)=796.525 temperature=993.382 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1966.632 E(kin)=797.567 temperature=994.682 | | Etotal =1169.064 grad(E)=56.130 E(BOND)=230.216 E(ANGL)=393.530 | | E(IMPR)=100.264 E(VDW )=10.856 E(CDIH)=145.150 E(NOE )=289.048 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1879.764 E(kin)=864.329 temperature=1077.944 | | Etotal =1015.435 grad(E)=55.078 E(BOND)=196.199 E(ANGL)=342.269 | | E(IMPR)=96.185 E(VDW )=13.860 E(CDIH)=119.524 E(NOE )=247.397 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1800.334 E(kin)=822.397 temperature=1025.648 | | Etotal =977.937 grad(E)=55.836 E(BOND)=196.148 E(ANGL)=368.253 | | E(IMPR)=121.909 E(VDW )=16.259 E(CDIH)=109.039 E(NOE )=166.329 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1767.203 E(kin)=820.438 temperature=1023.205 | | Etotal =946.764 grad(E)=55.503 E(BOND)=205.815 E(ANGL)=348.155 | | E(IMPR)=97.153 E(VDW )=16.304 E(CDIH)=128.332 E(NOE )=151.006 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1710.630 E(kin)=831.297 temperature=1036.747 | | Etotal =879.333 grad(E)=53.562 E(BOND)=189.890 E(ANGL)=317.486 | | E(IMPR)=92.321 E(VDW )=17.280 E(CDIH)=96.360 E(NOE )=165.996 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1697.444 E(kin)=790.716 temperature=986.137 | | Etotal =906.729 grad(E)=52.455 E(BOND)=178.296 E(ANGL)=351.558 | | E(IMPR)=83.966 E(VDW )=20.867 E(CDIH)=74.339 E(NOE )=197.704 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1783.766 E(kin)=838.066 temperature=1045.190 | | Etotal =945.700 grad(E)=56.880 E(BOND)=196.256 E(ANGL)=401.360 | | E(IMPR)=92.539 E(VDW )=22.777 E(CDIH)=90.572 E(NOE )=142.196 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1710.306 E(kin)=806.494 temperature=1005.815 | | Etotal =903.812 grad(E)=55.405 E(BOND)=185.576 E(ANGL)=393.254 | | E(IMPR)=88.841 E(VDW )=21.652 E(CDIH)=75.583 E(NOE )=138.906 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1704.873 E(kin)=809.716 temperature=1009.834 | | Etotal =895.157 grad(E)=51.551 E(BOND)=195.599 E(ANGL)=380.617 | | E(IMPR)=93.300 E(VDW )=23.367 E(CDIH)=82.514 E(NOE )=119.760 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1699.605 E(kin)=829.238 temperature=1034.180 | | Etotal =870.367 grad(E)=54.935 E(BOND)=191.713 E(ANGL)=355.246 | | E(IMPR)=85.707 E(VDW )=22.500 E(CDIH)=88.138 E(NOE )=127.062 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1694.523 E(kin)=773.597 temperature=964.787 | | Etotal =920.926 grad(E)=56.467 E(BOND)=193.622 E(ANGL)=410.139 | | E(IMPR)=77.890 E(VDW )=22.003 E(CDIH)=78.315 E(NOE )=138.958 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1711.880 E(kin)=779.935 temperature=972.692 | | Etotal =931.945 grad(E)=57.754 E(BOND)=221.454 E(ANGL)=405.700 | | E(IMPR)=84.105 E(VDW )=20.082 E(CDIH)=72.941 E(NOE )=127.662 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1734.777 E(kin)=772.018 temperature=962.818 | | Etotal =962.758 grad(E)=58.930 E(BOND)=201.926 E(ANGL)=419.744 | | E(IMPR)=112.770 E(VDW )=19.509 E(CDIH)=70.535 E(NOE )=138.275 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1665.814 E(kin)=812.920 temperature=1013.829 | | Etotal =852.894 grad(E)=55.223 E(BOND)=218.363 E(ANGL)=322.047 | | E(IMPR)=94.765 E(VDW )=19.111 E(CDIH)=67.607 E(NOE )=131.000 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1681.192 E(kin)=804.405 temperature=1003.209 | | Etotal =876.788 grad(E)=53.170 E(BOND)=221.980 E(ANGL)=349.093 | | E(IMPR)=87.389 E(VDW )=20.114 E(CDIH)=86.518 E(NOE )=111.694 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1657.750 E(kin)=818.723 temperature=1021.066 | | Etotal =839.027 grad(E)=53.873 E(BOND)=176.135 E(ANGL)=362.263 | | E(IMPR)=80.477 E(VDW )=20.757 E(CDIH)=83.144 E(NOE )=116.252 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1693.805 E(kin)=826.386 temperature=1030.622 | | Etotal =867.419 grad(E)=55.183 E(BOND)=195.001 E(ANGL)=342.071 | | E(IMPR)=102.628 E(VDW )=21.928 E(CDIH)=81.576 E(NOE )=124.215 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1714.979 E(kin)=786.762 temperature=981.206 | | Etotal =928.217 grad(E)=56.860 E(BOND)=240.899 E(ANGL)=396.279 | | E(IMPR)=74.560 E(VDW )=22.657 E(CDIH)=58.290 E(NOE )=135.532 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1696.884 E(kin)=768.656 temperature=958.625 | | Etotal =928.228 grad(E)=57.319 E(BOND)=219.517 E(ANGL)=409.118 | | E(IMPR)=65.670 E(VDW )=23.567 E(CDIH)=59.074 E(NOE )=151.284 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1668.533 E(kin)=819.402 temperature=1021.913 | | Etotal =849.131 grad(E)=57.341 E(BOND)=206.189 E(ANGL)=358.654 | | E(IMPR)=75.358 E(VDW )=21.894 E(CDIH)=51.352 E(NOE )=135.683 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1686.382 E(kin)=786.127 temperature=980.415 | | Etotal =900.255 grad(E)=58.015 E(BOND)=224.090 E(ANGL)=389.044 | | E(IMPR)=76.758 E(VDW )=22.483 E(CDIH)=59.454 E(NOE )=128.426 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1680.771 E(kin)=791.362 temperature=986.942 | | Etotal =889.410 grad(E)=58.482 E(BOND)=225.289 E(ANGL)=378.319 | | E(IMPR)=86.356 E(VDW )=23.610 E(CDIH)=74.353 E(NOE )=101.482 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1700.469 E(kin)=785.811 temperature=980.020 | | Etotal =914.659 grad(E)=58.382 E(BOND)=220.105 E(ANGL)=400.815 | | E(IMPR)=75.426 E(VDW )=25.380 E(CDIH)=97.620 E(NOE )=95.313 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1642.592 E(kin)=782.829 temperature=976.301 | | Etotal =859.763 grad(E)=55.858 E(BOND)=234.597 E(ANGL)=374.065 | | E(IMPR)=103.651 E(VDW )=24.668 E(CDIH)=68.174 E(NOE )=54.608 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1594.499 E(kin)=785.440 temperature=979.557 | | Etotal =809.060 grad(E)=57.003 E(BOND)=211.423 E(ANGL)=367.631 | | E(IMPR)=92.487 E(VDW )=24.624 E(CDIH)=72.048 E(NOE )=40.847 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1610.739 E(kin)=774.994 temperature=966.529 | | Etotal =835.745 grad(E)=55.535 E(BOND)=223.343 E(ANGL)=383.002 | | E(IMPR)=104.425 E(VDW )=23.994 E(CDIH)=74.794 E(NOE )=26.187 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1609.628 E(kin)=808.872 temperature=1008.781 | | Etotal =800.756 grad(E)=58.727 E(BOND)=243.798 E(ANGL)=356.041 | | E(IMPR)=84.116 E(VDW )=28.633 E(CDIH)=54.899 E(NOE )=33.270 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1564.395 E(kin)=776.563 temperature=968.487 | | Etotal =787.831 grad(E)=58.215 E(BOND)=209.665 E(ANGL)=354.363 | | E(IMPR)=107.301 E(VDW )=33.285 E(CDIH)=64.522 E(NOE )=18.696 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1618.711 E(kin)=775.634 temperature=967.328 | | Etotal =843.078 grad(E)=57.085 E(BOND)=203.347 E(ANGL)=414.252 | | E(IMPR)=93.988 E(VDW )=30.970 E(CDIH)=56.743 E(NOE )=43.779 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1614.491 E(kin)=805.146 temperature=1004.134 | | Etotal =809.345 grad(E)=56.974 E(BOND)=214.777 E(ANGL)=374.004 | | E(IMPR)=93.652 E(VDW )=31.800 E(CDIH)=53.644 E(NOE )=41.467 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1603.411 E(kin)=801.750 temperature=999.898 | | Etotal =801.661 grad(E)=58.031 E(BOND)=215.233 E(ANGL)=398.681 | | E(IMPR)=68.518 E(VDW )=30.537 E(CDIH)=54.867 E(NOE )=33.825 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1585.480 E(kin)=774.168 temperature=965.500 | | Etotal =811.311 grad(E)=56.044 E(BOND)=252.763 E(ANGL)=348.100 | | E(IMPR)=80.584 E(VDW )=28.144 E(CDIH)=59.968 E(NOE )=41.753 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1587.978 E(kin)=856.510 temperature=1068.192 | | Etotal =731.468 grad(E)=53.074 E(BOND)=198.398 E(ANGL)=331.389 | | E(IMPR)=75.345 E(VDW )=30.144 E(CDIH)=70.544 E(NOE )=25.649 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1563.548 E(kin)=805.196 temperature=1004.195 | | Etotal =758.352 grad(E)=55.428 E(BOND)=210.063 E(ANGL)=340.907 | | E(IMPR)=75.052 E(VDW )=30.896 E(CDIH)=47.500 E(NOE )=53.933 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1571.228 E(kin)=789.539 temperature=984.669 | | Etotal =781.689 grad(E)=56.796 E(BOND)=230.835 E(ANGL)=339.225 | | E(IMPR)=69.057 E(VDW )=30.695 E(CDIH)=54.268 E(NOE )=57.608 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1605.781 E(kin)=816.522 temperature=1018.321 | | Etotal =789.259 grad(E)=58.048 E(BOND)=226.488 E(ANGL)=330.012 | | E(IMPR)=73.876 E(VDW )=27.446 E(CDIH)=50.791 E(NOE )=80.646 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1560.625 E(kin)=815.532 temperature=1017.087 | | Etotal =745.093 grad(E)=56.191 E(BOND)=204.856 E(ANGL)=335.669 | | E(IMPR)=76.539 E(VDW )=24.641 E(CDIH)=36.155 E(NOE )=67.234 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1581.383 E(kin)=801.214 temperature=999.230 | | Etotal =780.168 grad(E)=56.997 E(BOND)=212.795 E(ANGL)=366.537 | | E(IMPR)=77.118 E(VDW )=21.948 E(CDIH)=38.558 E(NOE )=63.213 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1585.880 E(kin)=795.392 temperature=991.969 | | Etotal =790.488 grad(E)=57.818 E(BOND)=197.908 E(ANGL)=405.982 | | E(IMPR)=77.119 E(VDW )=23.697 E(CDIH)=25.779 E(NOE )=60.003 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1565.155 E(kin)=797.601 temperature=994.723 | | Etotal =767.554 grad(E)=58.177 E(BOND)=202.005 E(ANGL)=380.504 | | E(IMPR)=73.898 E(VDW )=24.845 E(CDIH)=32.366 E(NOE )=53.935 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1570.834 E(kin)=822.183 temperature=1025.381 | | Etotal =748.652 grad(E)=58.493 E(BOND)=210.464 E(ANGL)=362.132 | | E(IMPR)=62.323 E(VDW )=25.548 E(CDIH)=35.348 E(NOE )=52.837 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1594.566 E(kin)=781.329 temperature=974.430 | | Etotal =813.237 grad(E)=57.075 E(BOND)=223.801 E(ANGL)=386.610 | | E(IMPR)=80.803 E(VDW )=26.142 E(CDIH)=24.646 E(NOE )=71.234 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1631.466 E(kin)=819.289 temperature=1021.772 | | Etotal =812.177 grad(E)=57.814 E(BOND)=213.482 E(ANGL)=393.594 | | E(IMPR)=93.339 E(VDW )=27.348 E(CDIH)=22.865 E(NOE )=61.549 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1643.855 E(kin)=817.419 temperature=1019.440 | | Etotal =826.436 grad(E)=58.566 E(BOND)=194.226 E(ANGL)=434.038 | | E(IMPR)=69.034 E(VDW )=26.830 E(CDIH)=37.837 E(NOE )=64.471 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1610.482 E(kin)=803.720 temperature=1002.356 | | Etotal =806.762 grad(E)=59.535 E(BOND)=218.758 E(ANGL)=414.219 | | E(IMPR)=77.689 E(VDW )=28.310 E(CDIH)=43.233 E(NOE )=24.552 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1586.541 E(kin)=808.257 temperature=1008.014 | | Etotal =778.284 grad(E)=59.739 E(BOND)=244.665 E(ANGL)=364.329 | | E(IMPR)=69.990 E(VDW )=32.524 E(CDIH)=45.869 E(NOE )=20.907 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1588.704 E(kin)=807.337 temperature=1006.866 | | Etotal =781.367 grad(E)=62.148 E(BOND)=221.561 E(ANGL)=351.481 | | E(IMPR)=78.527 E(VDW )=32.908 E(CDIH)=48.734 E(NOE )=48.156 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1559.008 E(kin)=785.510 temperature=979.645 | | Etotal =773.498 grad(E)=58.551 E(BOND)=229.773 E(ANGL)=336.573 | | E(IMPR)=84.231 E(VDW )=30.603 E(CDIH)=52.126 E(NOE )=40.192 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1550.782 E(kin)=806.019 temperature=1005.223 | | Etotal =744.762 grad(E)=57.953 E(BOND)=228.253 E(ANGL)=346.642 | | E(IMPR)=59.491 E(VDW )=29.516 E(CDIH)=35.534 E(NOE )=45.326 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1566.449 E(kin)=790.379 temperature=985.717 | | Etotal =776.070 grad(E)=60.210 E(BOND)=219.611 E(ANGL)=393.987 | | E(IMPR)=67.849 E(VDW )=30.046 E(CDIH)=30.561 E(NOE )=34.015 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1570.730 E(kin)=811.562 temperature=1012.135 | | Etotal =759.168 grad(E)=59.017 E(BOND)=226.870 E(ANGL)=337.920 | | E(IMPR)=84.227 E(VDW )=29.473 E(CDIH)=38.251 E(NOE )=42.427 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1615.063 E(kin)=751.676 temperature=937.448 | | Etotal =863.387 grad(E)=63.786 E(BOND)=257.796 E(ANGL)=413.870 | | E(IMPR)=82.508 E(VDW )=30.336 E(CDIH)=39.318 E(NOE )=39.560 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1601.596 E(kin)=816.192 temperature=1017.909 | | Etotal =785.405 grad(E)=61.214 E(BOND)=218.934 E(ANGL)=369.277 | | E(IMPR)=90.499 E(VDW )=32.703 E(CDIH)=38.040 E(NOE )=35.952 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1627.609 E(kin)=796.882 temperature=993.827 | | Etotal =830.726 grad(E)=62.828 E(BOND)=258.161 E(ANGL)=358.405 | | E(IMPR)=88.002 E(VDW )=32.462 E(CDIH)=38.695 E(NOE )=55.002 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1609.177 E(kin)=802.649 temperature=1001.020 | | Etotal =806.528 grad(E)=63.427 E(BOND)=227.212 E(ANGL)=385.618 | | E(IMPR)=86.826 E(VDW )=32.179 E(CDIH)=29.122 E(NOE )=45.570 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1603.046 E(kin)=795.146 temperature=991.662 | | Etotal =807.900 grad(E)=62.544 E(BOND)=235.997 E(ANGL)=366.069 | | E(IMPR)=106.730 E(VDW )=35.817 E(CDIH)=28.464 E(NOE )=34.822 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1580.448 E(kin)=764.266 temperature=953.151 | | Etotal =816.182 grad(E)=64.054 E(BOND)=263.882 E(ANGL)=381.593 | | E(IMPR)=82.244 E(VDW )=39.112 E(CDIH)=24.004 E(NOE )=25.346 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1574.311 E(kin)=811.114 temperature=1011.576 | | Etotal =763.198 grad(E)=63.248 E(BOND)=228.935 E(ANGL)=365.765 | | E(IMPR)=59.946 E(VDW )=46.009 E(CDIH)=37.955 E(NOE )=24.588 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1621.064 E(kin)=783.320 temperature=976.914 | | Etotal =837.744 grad(E)=63.128 E(BOND)=260.468 E(ANGL)=388.526 | | E(IMPR)=85.919 E(VDW )=51.226 E(CDIH)=32.695 E(NOE )=18.910 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1618.530 E(kin)=833.178 temperature=1039.093 | | Etotal =785.352 grad(E)=60.526 E(BOND)=236.452 E(ANGL)=370.847 | | E(IMPR)=63.191 E(VDW )=53.021 E(CDIH)=26.695 E(NOE )=35.147 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1640.925 E(kin)=799.344 temperature=996.898 | | Etotal =841.581 grad(E)=64.397 E(BOND)=258.682 E(ANGL)=386.105 | | E(IMPR)=83.732 E(VDW )=45.829 E(CDIH)=30.482 E(NOE )=36.751 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1619.068 E(kin)=793.863 temperature=990.062 | | Etotal =825.205 grad(E)=61.063 E(BOND)=256.459 E(ANGL)=368.986 | | E(IMPR)=89.882 E(VDW )=42.113 E(CDIH)=32.875 E(NOE )=34.890 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1629.344 E(kin)=846.358 temperature=1055.530 | | Etotal =782.986 grad(E)=61.838 E(BOND)=231.688 E(ANGL)=363.731 | | E(IMPR)=79.526 E(VDW )=35.548 E(CDIH)=32.783 E(NOE )=39.710 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1601.055 E(kin)=825.595 temperature=1029.636 | | Etotal =775.461 grad(E)=60.932 E(BOND)=221.220 E(ANGL)=366.828 | | E(IMPR)=83.810 E(VDW )=33.085 E(CDIH)=35.296 E(NOE )=35.223 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1609.016 E(kin)=816.252 temperature=1017.984 | | Etotal =792.764 grad(E)=61.964 E(BOND)=241.986 E(ANGL)=374.827 | | E(IMPR)=94.825 E(VDW )=31.973 E(CDIH)=24.648 E(NOE )=24.506 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1599.691 E(kin)=785.529 temperature=979.669 | | Etotal =814.162 grad(E)=60.886 E(BOND)=240.345 E(ANGL)=402.575 | | E(IMPR)=78.569 E(VDW )=28.993 E(CDIH)=37.626 E(NOE )=26.053 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1600.483 E(kin)=815.656 temperature=1017.241 | | Etotal =784.827 grad(E)=63.176 E(BOND)=245.330 E(ANGL)=360.955 | | E(IMPR)=86.062 E(VDW )=28.190 E(CDIH)=34.922 E(NOE )=29.368 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1607.936 E(kin)=802.324 temperature=1000.614 | | Etotal =805.612 grad(E)=61.849 E(BOND)=232.370 E(ANGL)=422.488 | | E(IMPR)=94.225 E(VDW )=25.196 E(CDIH)=18.042 E(NOE )=13.290 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1580.371 E(kin)=782.856 temperature=976.335 | | Etotal =797.515 grad(E)=60.265 E(BOND)=232.843 E(ANGL)=384.303 | | E(IMPR)=96.141 E(VDW )=27.434 E(CDIH)=27.081 E(NOE )=29.713 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1568.041 E(kin)=778.070 temperature=970.366 | | Etotal =789.971 grad(E)=58.970 E(BOND)=224.344 E(ANGL)=414.991 | | E(IMPR)=72.453 E(VDW )=26.041 E(CDIH)=27.906 E(NOE )=24.237 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1576.258 E(kin)=740.366 temperature=923.344 | | Etotal =835.892 grad(E)=63.166 E(BOND)=245.342 E(ANGL)=444.126 | | E(IMPR)=72.203 E(VDW )=22.102 E(CDIH)=20.050 E(NOE )=32.069 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1560.027 E(kin)=804.767 temperature=1003.660 | | Etotal =755.260 grad(E)=61.014 E(BOND)=239.571 E(ANGL)=375.765 | | E(IMPR)=72.264 E(VDW )=21.741 E(CDIH)=22.549 E(NOE )=23.370 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1523.303 E(kin)=796.457 temperature=993.297 | | Etotal =726.846 grad(E)=61.508 E(BOND)=252.877 E(ANGL)=334.178 | | E(IMPR)=82.180 E(VDW )=22.447 E(CDIH)=15.862 E(NOE )=19.302 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1528.835 E(kin)=791.010 temperature=986.504 | | Etotal =737.825 grad(E)=61.072 E(BOND)=231.415 E(ANGL)=369.314 | | E(IMPR)=76.136 E(VDW )=23.224 E(CDIH)=22.883 E(NOE )=14.852 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1526.032 E(kin)=784.099 temperature=977.885 | | Etotal =741.932 grad(E)=61.766 E(BOND)=276.976 E(ANGL)=300.684 | | E(IMPR)=82.015 E(VDW )=26.049 E(CDIH)=34.368 E(NOE )=21.840 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1577.393 E(kin)=765.284 temperature=954.421 | | Etotal =812.109 grad(E)=63.634 E(BOND)=253.167 E(ANGL)=370.786 | | E(IMPR)=89.248 E(VDW )=28.109 E(CDIH)=41.472 E(NOE )=29.326 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1572.143 E(kin)=803.990 temperature=1002.692 | | Etotal =768.153 grad(E)=61.685 E(BOND)=236.031 E(ANGL)=363.508 | | E(IMPR)=79.979 E(VDW )=28.557 E(CDIH)=34.034 E(NOE )=26.044 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1587.307 E(kin)=782.929 temperature=976.426 | | Etotal =804.378 grad(E)=61.336 E(BOND)=227.000 E(ANGL)=412.981 | | E(IMPR)=73.695 E(VDW )=30.154 E(CDIH)=24.226 E(NOE )=36.322 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1565.927 E(kin)=798.195 temperature=995.464 | | Etotal =767.732 grad(E)=59.473 E(BOND)=223.718 E(ANGL)=379.531 | | E(IMPR)=75.730 E(VDW )=28.156 E(CDIH)=27.273 E(NOE )=33.326 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1604.149 E(kin)=775.064 temperature=966.616 | | Etotal =829.085 grad(E)=63.560 E(BOND)=228.342 E(ANGL)=410.697 | | E(IMPR)=96.318 E(VDW )=26.297 E(CDIH)=41.846 E(NOE )=25.585 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1582.599 E(kin)=798.926 temperature=996.376 | | Etotal =783.673 grad(E)=60.312 E(BOND)=207.272 E(ANGL)=408.033 | | E(IMPR)=71.996 E(VDW )=26.002 E(CDIH)=41.145 E(NOE )=29.225 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1607.855 E(kin)=758.516 temperature=945.979 | | Etotal =849.339 grad(E)=62.712 E(BOND)=246.799 E(ANGL)=408.062 | | E(IMPR)=89.648 E(VDW )=26.749 E(CDIH)=52.184 E(NOE )=25.898 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1614.698 E(kin)=814.112 temperature=1015.315 | | Etotal =800.586 grad(E)=63.055 E(BOND)=233.621 E(ANGL)=385.464 | | E(IMPR)=84.301 E(VDW )=22.618 E(CDIH)=61.441 E(NOE )=13.142 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1609.097 E(kin)=825.162 temperature=1029.097 | | Etotal =783.935 grad(E)=60.871 E(BOND)=227.712 E(ANGL)=365.208 | | E(IMPR)=90.209 E(VDW )=21.340 E(CDIH)=62.688 E(NOE )=16.777 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1579.811 E(kin)=830.620 temperature=1035.903 | | Etotal =749.192 grad(E)=60.944 E(BOND)=233.244 E(ANGL)=366.054 | | E(IMPR)=60.656 E(VDW )=21.034 E(CDIH)=44.932 E(NOE )=23.271 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1616.148 E(kin)=801.152 temperature=999.153 | | Etotal =814.996 grad(E)=61.898 E(BOND)=242.772 E(ANGL)=403.227 | | E(IMPR)=75.467 E(VDW )=22.410 E(CDIH)=44.350 E(NOE )=26.770 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1632.282 E(kin)=793.368 temperature=989.445 | | Etotal =838.914 grad(E)=63.061 E(BOND)=236.750 E(ANGL)=391.791 | | E(IMPR)=95.410 E(VDW )=23.307 E(CDIH)=56.125 E(NOE )=35.532 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1589.218 E(kin)=821.651 temperature=1024.718 | | Etotal =767.567 grad(E)=61.205 E(BOND)=236.248 E(ANGL)=353.088 | | E(IMPR)=78.032 E(VDW )=21.630 E(CDIH)=51.968 E(NOE )=26.602 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1598.876 E(kin)=769.241 temperature=959.355 | | Etotal =829.635 grad(E)=64.407 E(BOND)=268.421 E(ANGL)=383.473 | | E(IMPR)=93.643 E(VDW )=20.041 E(CDIH)=50.015 E(NOE )=14.042 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1597.135 E(kin)=809.213 temperature=1009.206 | | Etotal =787.922 grad(E)=64.161 E(BOND)=266.736 E(ANGL)=359.226 | | E(IMPR)=83.124 E(VDW )=20.761 E(CDIH)=38.410 E(NOE )=19.665 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1602.777 E(kin)=794.745 temperature=991.161 | | Etotal =808.033 grad(E)=66.619 E(BOND)=284.541 E(ANGL)=357.295 | | E(IMPR)=87.443 E(VDW )=19.262 E(CDIH)=36.509 E(NOE )=22.983 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1629.782 E(kin)=821.127 temperature=1024.064 | | Etotal =808.655 grad(E)=63.659 E(BOND)=242.501 E(ANGL)=388.038 | | E(IMPR)=81.723 E(VDW )=18.540 E(CDIH)=44.181 E(NOE )=33.672 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1634.092 E(kin)=805.194 temperature=1004.194 | | Etotal =828.898 grad(E)=65.141 E(BOND)=273.225 E(ANGL)=397.975 | | E(IMPR)=68.169 E(VDW )=20.532 E(CDIH)=41.631 E(NOE )=27.366 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1598.058 E(kin)=775.890 temperature=967.648 | | Etotal =822.168 grad(E)=62.095 E(BOND)=264.254 E(ANGL)=393.234 | | E(IMPR)=75.352 E(VDW )=23.230 E(CDIH)=46.732 E(NOE )=19.364 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1634.922 E(kin)=819.194 temperature=1021.654 | | Etotal =815.728 grad(E)=62.843 E(BOND)=234.139 E(ANGL)=394.895 | | E(IMPR)=91.239 E(VDW )=25.460 E(CDIH)=51.074 E(NOE )=18.921 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1640.840 E(kin)=819.495 temperature=1022.029 | | Etotal =821.345 grad(E)=62.272 E(BOND)=255.089 E(ANGL)=368.039 | | E(IMPR)=91.721 E(VDW )=27.419 E(CDIH)=46.668 E(NOE )=32.409 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1592.866 E(kin)=800.644 temperature=998.519 | | Etotal =792.222 grad(E)=63.925 E(BOND)=257.290 E(ANGL)=379.766 | | E(IMPR)=75.751 E(VDW )=24.610 E(CDIH)=40.105 E(NOE )=14.700 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1630.113 E(kin)=835.375 temperature=1041.834 | | Etotal =794.738 grad(E)=63.598 E(BOND)=246.526 E(ANGL)=381.463 | | E(IMPR)=70.829 E(VDW )=22.592 E(CDIH)=53.902 E(NOE )=19.425 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1613.958 E(kin)=809.156 temperature=1009.135 | | Etotal =804.802 grad(E)=61.145 E(BOND)=236.932 E(ANGL)=388.473 | | E(IMPR)=90.597 E(VDW )=21.739 E(CDIH)=42.924 E(NOE )=24.137 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1608.857 E(kin)=834.124 temperature=1040.274 | | Etotal =774.733 grad(E)=62.399 E(BOND)=232.393 E(ANGL)=381.493 | | E(IMPR)=81.849 E(VDW )=22.449 E(CDIH)=32.728 E(NOE )=23.822 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1579.510 E(kin)=789.767 temperature=984.954 | | Etotal =789.743 grad(E)=61.096 E(BOND)=260.682 E(ANGL)=365.777 | | E(IMPR)=73.646 E(VDW )=23.443 E(CDIH)=44.199 E(NOE )=21.996 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1630.974 E(kin)=825.850 temperature=1029.954 | | Etotal =805.124 grad(E)=63.147 E(BOND)=249.988 E(ANGL)=361.615 | | E(IMPR)=91.186 E(VDW )=23.374 E(CDIH)=51.735 E(NOE )=27.227 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1595.838 E(kin)=793.689 temperature=989.845 | | Etotal =802.150 grad(E)=64.661 E(BOND)=235.649 E(ANGL)=409.163 | | E(IMPR)=83.410 E(VDW )=23.417 E(CDIH)=31.112 E(NOE )=19.399 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1607.372 E(kin)=854.399 temperature=1065.559 | | Etotal =752.973 grad(E)=60.615 E(BOND)=226.479 E(ANGL)=354.168 | | E(IMPR)=87.001 E(VDW )=22.780 E(CDIH)=37.711 E(NOE )=24.835 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1610.733 E(kin)=750.369 temperature=935.819 | | Etotal =860.364 grad(E)=65.283 E(BOND)=257.040 E(ANGL)=441.077 | | E(IMPR)=71.690 E(VDW )=22.460 E(CDIH)=51.140 E(NOE )=16.957 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1604.065 E(kin)=855.277 temperature=1066.654 | | Etotal =748.788 grad(E)=60.568 E(BOND)=224.180 E(ANGL)=353.862 | | E(IMPR)=71.939 E(VDW )=22.855 E(CDIH)=42.113 E(NOE )=33.840 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1614.787 E(kin)=801.279 temperature=999.311 | | Etotal =813.508 grad(E)=64.539 E(BOND)=255.758 E(ANGL)=397.961 | | E(IMPR)=85.926 E(VDW )=21.775 E(CDIH)=37.514 E(NOE )=14.574 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1599.356 E(kin)=826.059 temperature=1030.215 | | Etotal =773.297 grad(E)=63.001 E(BOND)=277.120 E(ANGL)=350.631 | | E(IMPR)=74.549 E(VDW )=22.045 E(CDIH)=30.983 E(NOE )=17.968 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1578.528 E(kin)=806.064 temperature=1005.279 | | Etotal =772.464 grad(E)=63.072 E(BOND)=261.312 E(ANGL)=336.436 | | E(IMPR)=85.340 E(VDW )=22.533 E(CDIH)=29.669 E(NOE )=37.174 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1600.242 E(kin)=828.356 temperature=1033.079 | | Etotal =771.887 grad(E)=63.662 E(BOND)=273.597 E(ANGL)=351.848 | | E(IMPR)=77.960 E(VDW )=22.150 E(CDIH)=31.852 E(NOE )=14.478 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1623.442 E(kin)=858.719 temperature=1070.946 | | Etotal =764.723 grad(E)=61.798 E(BOND)=280.471 E(ANGL)=343.207 | | E(IMPR)=70.350 E(VDW )=22.505 E(CDIH)=33.321 E(NOE )=14.869 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1603.262 E(kin)=785.247 temperature=979.316 | | Etotal =818.015 grad(E)=65.761 E(BOND)=253.704 E(ANGL)=405.324 | | E(IMPR)=81.526 E(VDW )=24.147 E(CDIH)=27.148 E(NOE )=26.166 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1571.597 E(kin)=815.770 temperature=1017.383 | | Etotal =755.828 grad(E)=61.986 E(BOND)=259.370 E(ANGL)=362.659 | | E(IMPR)=69.117 E(VDW )=23.744 E(CDIH)=22.775 E(NOE )=18.161 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1584.228 E(kin)=788.327 temperature=983.158 | | Etotal =795.902 grad(E)=66.150 E(BOND)=258.103 E(ANGL)=375.981 | | E(IMPR)=94.448 E(VDW )=22.801 E(CDIH)=22.982 E(NOE )=21.587 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1587.308 E(kin)=783.130 temperature=976.677 | | Etotal =804.178 grad(E)=63.249 E(BOND)=261.944 E(ANGL)=396.941 | | E(IMPR)=82.336 E(VDW )=21.858 E(CDIH)=22.565 E(NOE )=18.534 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1571.926 E(kin)=820.790 temperature=1023.644 | | Etotal =751.136 grad(E)=64.840 E(BOND)=255.801 E(ANGL)=344.869 | | E(IMPR)=83.782 E(VDW )=21.042 E(CDIH)=25.055 E(NOE )=20.587 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1589.559 E(kin)=816.063 temperature=1017.749 | | Etotal =773.496 grad(E)=65.674 E(BOND)=261.869 E(ANGL)=380.278 | | E(IMPR)=79.240 E(VDW )=18.563 E(CDIH)=20.859 E(NOE )=12.686 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1595.277 E(kin)=837.373 temperature=1044.325 | | Etotal =757.904 grad(E)=62.750 E(BOND)=256.685 E(ANGL)=342.483 | | E(IMPR)=84.237 E(VDW )=18.060 E(CDIH)=32.879 E(NOE )=23.559 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1589.198 E(kin)=847.627 temperature=1057.114 | | Etotal =741.570 grad(E)=65.415 E(BOND)=240.999 E(ANGL)=373.669 | | E(IMPR)=65.315 E(VDW )=16.453 E(CDIH)=29.466 E(NOE )=15.667 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1588.306 E(kin)=779.527 temperature=972.184 | | Etotal =808.778 grad(E)=64.496 E(BOND)=264.342 E(ANGL)=409.811 | | E(IMPR)=66.751 E(VDW )=14.798 E(CDIH)=26.761 E(NOE )=26.315 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1604.416 E(kin)=811.783 temperature=1012.411 | | Etotal =792.633 grad(E)=63.452 E(BOND)=246.454 E(ANGL)=368.506 | | E(IMPR)=97.406 E(VDW )=15.397 E(CDIH)=30.530 E(NOE )=34.340 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1609.912 E(kin)=798.996 temperature=996.464 | | Etotal =810.915 grad(E)=65.255 E(BOND)=273.209 E(ANGL)=364.917 | | E(IMPR)=91.368 E(VDW )=18.428 E(CDIH)=43.660 E(NOE )=19.333 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1604.737 E(kin)=775.620 temperature=967.311 | | Etotal =829.117 grad(E)=65.819 E(BOND)=281.074 E(ANGL)=384.480 | | E(IMPR)=92.096 E(VDW )=20.440 E(CDIH)=36.417 E(NOE )=14.610 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1587.017 E(kin)=790.755 temperature=986.186 | | Etotal =796.262 grad(E)=62.865 E(BOND)=254.556 E(ANGL)=383.834 | | E(IMPR)=81.775 E(VDW )=22.581 E(CDIH)=29.663 E(NOE )=23.853 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1633.619 E(kin)=812.426 temperature=1013.213 | | Etotal =821.193 grad(E)=64.972 E(BOND)=266.486 E(ANGL)=390.731 | | E(IMPR)=103.063 E(VDW )=26.172 E(CDIH)=20.237 E(NOE )=14.502 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1594.589 E(kin)=776.545 temperature=968.464 | | Etotal =818.044 grad(E)=64.775 E(BOND)=237.542 E(ANGL)=418.340 | | E(IMPR)=88.499 E(VDW )=27.063 E(CDIH)=23.084 E(NOE )=23.516 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1633.341 E(kin)=797.826 temperature=995.005 | | Etotal =835.514 grad(E)=66.064 E(BOND)=256.554 E(ANGL)=416.080 | | E(IMPR)=80.178 E(VDW )=27.931 E(CDIH)=26.021 E(NOE )=28.750 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1615.826 E(kin)=833.631 temperature=1039.659 | | Etotal =782.194 grad(E)=64.208 E(BOND)=243.013 E(ANGL)=372.738 | | E(IMPR)=99.450 E(VDW )=27.779 E(CDIH)=16.958 E(NOE )=22.257 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1587.601 E(kin)=812.677 temperature=1013.526 | | Etotal =774.924 grad(E)=65.504 E(BOND)=268.316 E(ANGL)=347.719 | | E(IMPR)=93.805 E(VDW )=26.260 E(CDIH)=19.218 E(NOE )=19.605 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1595.811 E(kin)=820.717 temperature=1023.553 | | Etotal =775.093 grad(E)=67.632 E(BOND)=280.809 E(ANGL)=362.153 | | E(IMPR)=77.044 E(VDW )=27.623 E(CDIH)=13.975 E(NOE )=13.489 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1570.802 E(kin)=788.414 temperature=983.267 | | Etotal =782.388 grad(E)=67.997 E(BOND)=259.670 E(ANGL)=365.569 | | E(IMPR)=86.788 E(VDW )=26.875 E(CDIH)=21.775 E(NOE )=21.710 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1583.025 E(kin)=790.667 temperature=986.077 | | Etotal =792.358 grad(E)=65.172 E(BOND)=265.941 E(ANGL)=369.823 | | E(IMPR)=70.281 E(VDW )=26.311 E(CDIH)=26.513 E(NOE )=33.490 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1627.509 E(kin)=800.498 temperature=998.337 | | Etotal =827.011 grad(E)=67.173 E(BOND)=281.266 E(ANGL)=384.605 | | E(IMPR)=82.857 E(VDW )=27.085 E(CDIH)=18.420 E(NOE )=32.777 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1600.095 E(kin)=787.879 temperature=982.599 | | Etotal =812.216 grad(E)=65.985 E(BOND)=273.820 E(ANGL)=380.402 | | E(IMPR)=75.722 E(VDW )=26.582 E(CDIH)=21.813 E(NOE )=33.878 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1621.802 E(kin)=820.348 temperature=1023.093 | | Etotal =801.454 grad(E)=67.304 E(BOND)=268.956 E(ANGL)=373.509 | | E(IMPR)=81.344 E(VDW )=27.880 E(CDIH)=19.296 E(NOE )=30.469 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1605.801 E(kin)=784.765 temperature=978.715 | | Etotal =821.036 grad(E)=67.683 E(BOND)=266.625 E(ANGL)=398.438 | | E(IMPR)=86.840 E(VDW )=29.260 E(CDIH)=14.160 E(NOE )=25.713 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1604.305 E(kin)=784.834 temperature=978.801 | | Etotal =819.471 grad(E)=68.745 E(BOND)=274.908 E(ANGL)=417.799 | | E(IMPR)=64.913 E(VDW )=30.466 E(CDIH)=14.055 E(NOE )=17.329 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1619.022 E(kin)=797.919 temperature=995.121 | | Etotal =821.103 grad(E)=67.587 E(BOND)=278.097 E(ANGL)=379.432 | | E(IMPR)=76.635 E(VDW )=32.071 E(CDIH)=25.568 E(NOE )=29.300 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1598.100 E(kin)=811.193 temperature=1011.675 | | Etotal =786.907 grad(E)=65.846 E(BOND)=261.864 E(ANGL)=381.647 | | E(IMPR)=83.801 E(VDW )=32.640 E(CDIH)=17.412 E(NOE )=9.542 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1634.896 E(kin)=807.027 temperature=1006.479 | | Etotal =827.869 grad(E)=67.962 E(BOND)=310.003 E(ANGL)=350.013 | | E(IMPR)=93.435 E(VDW )=31.612 E(CDIH)=19.772 E(NOE )=23.034 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1610.162 E(kin)=803.068 temperature=1001.542 | | Etotal =807.094 grad(E)=66.224 E(BOND)=273.030 E(ANGL)=388.765 | | E(IMPR)=64.216 E(VDW )=29.265 E(CDIH)=25.258 E(NOE )=26.560 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1630.340 E(kin)=883.618 temperature=1102.000 | | Etotal =746.722 grad(E)=62.212 E(BOND)=247.359 E(ANGL)=363.279 | | E(IMPR)=61.253 E(VDW )=27.132 E(CDIH)=30.017 E(NOE )=17.682 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1617.132 E(kin)=785.228 temperature=979.293 | | Etotal =831.903 grad(E)=66.201 E(BOND)=276.145 E(ANGL)=386.934 | | E(IMPR)=89.770 E(VDW )=26.110 E(CDIH)=27.180 E(NOE )=25.765 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1643.897 E(kin)=744.100 temperature=928.000 | | Etotal =899.797 grad(E)=69.849 E(BOND)=314.056 E(ANGL)=421.373 | | E(IMPR)=80.321 E(VDW )=26.184 E(CDIH)=39.868 E(NOE )=17.995 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1617.831 E(kin)=802.291 temperature=1000.572 | | Etotal =815.540 grad(E)=65.044 E(BOND)=267.564 E(ANGL)=397.175 | | E(IMPR)=66.394 E(VDW )=22.934 E(CDIH)=39.318 E(NOE )=22.155 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1623.162 E(kin)=797.600 temperature=994.723 | | Etotal =825.562 grad(E)=65.216 E(BOND)=277.197 E(ANGL)=380.107 | | E(IMPR)=92.466 E(VDW )=21.931 E(CDIH)=36.692 E(NOE )=17.168 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1637.740 E(kin)=794.409 temperature=990.743 | | Etotal =843.331 grad(E)=67.763 E(BOND)=272.530 E(ANGL)=405.736 | | E(IMPR)=94.518 E(VDW )=20.870 E(CDIH)=36.028 E(NOE )=13.650 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1621.598 E(kin)=795.300 temperature=991.854 | | Etotal =826.297 grad(E)=64.980 E(BOND)=258.859 E(ANGL)=396.160 | | E(IMPR)=95.015 E(VDW )=23.731 E(CDIH)=36.359 E(NOE )=16.173 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1648.683 E(kin)=793.399 temperature=989.484 | | Etotal =855.283 grad(E)=65.716 E(BOND)=295.388 E(ANGL)=376.031 | | E(IMPR)=101.521 E(VDW )=24.263 E(CDIH)=38.243 E(NOE )=19.836 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1644.395 E(kin)=784.089 temperature=977.873 | | Etotal =860.306 grad(E)=68.150 E(BOND)=254.678 E(ANGL)=437.149 | | E(IMPR)=85.764 E(VDW )=26.029 E(CDIH)=34.021 E(NOE )=22.665 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1629.722 E(kin)=805.495 temperature=1004.568 | | Etotal =824.228 grad(E)=62.740 E(BOND)=280.223 E(ANGL)=383.168 | | E(IMPR)=76.804 E(VDW )=24.448 E(CDIH)=30.969 E(NOE )=28.617 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1653.365 E(kin)=806.837 temperature=1006.243 | | Etotal =846.528 grad(E)=65.934 E(BOND)=278.897 E(ANGL)=395.542 | | E(IMPR)=77.470 E(VDW )=25.459 E(CDIH)=38.186 E(NOE )=30.973 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1648.866 E(kin)=769.664 temperature=959.882 | | Etotal =879.202 grad(E)=66.980 E(BOND)=281.355 E(ANGL)=422.336 | | E(IMPR)=73.650 E(VDW )=25.208 E(CDIH)=34.205 E(NOE )=42.449 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1651.722 E(kin)=798.485 temperature=995.826 | | Etotal =853.237 grad(E)=65.706 E(BOND)=270.493 E(ANGL)=416.142 | | E(IMPR)=78.409 E(VDW )=25.387 E(CDIH)=29.421 E(NOE )=33.386 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1621.574 E(kin)=859.068 temperature=1071.383 | | Etotal =762.506 grad(E)=64.836 E(BOND)=261.163 E(ANGL)=349.682 | | E(IMPR)=70.068 E(VDW )=24.952 E(CDIH)=28.278 E(NOE )=28.363 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1616.954 E(kin)=807.904 temperature=1007.573 | | Etotal =809.050 grad(E)=68.440 E(BOND)=253.744 E(ANGL)=392.246 | | E(IMPR)=79.373 E(VDW )=23.827 E(CDIH)=25.391 E(NOE )=34.469 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1601.060 E(kin)=803.881 temperature=1002.556 | | Etotal =797.179 grad(E)=66.731 E(BOND)=298.302 E(ANGL)=354.326 | | E(IMPR)=71.636 E(VDW )=23.428 E(CDIH)=28.491 E(NOE )=20.995 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1606.378 E(kin)=840.174 temperature=1047.819 | | Etotal =766.204 grad(E)=63.327 E(BOND)=245.859 E(ANGL)=381.710 | | E(IMPR)=75.923 E(VDW )=23.647 E(CDIH)=26.278 E(NOE )=12.786 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1607.121 E(kin)=797.152 temperature=994.164 | | Etotal =809.969 grad(E)=67.664 E(BOND)=265.670 E(ANGL)=393.119 | | E(IMPR)=82.805 E(VDW )=23.839 E(CDIH)=27.934 E(NOE )=16.602 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1597.069 E(kin)=840.865 temperature=1048.680 | | Etotal =756.205 grad(E)=63.086 E(BOND)=244.724 E(ANGL)=361.382 | | E(IMPR)=81.043 E(VDW )=23.595 E(CDIH)=26.141 E(NOE )=19.319 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1593.992 E(kin)=803.644 temperature=1002.260 | | Etotal =790.348 grad(E)=64.766 E(BOND)=229.097 E(ANGL)=418.711 | | E(IMPR)=84.637 E(VDW )=19.409 E(CDIH)=22.251 E(NOE )=16.242 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1601.722 E(kin)=807.438 temperature=1006.992 | | Etotal =794.284 grad(E)=64.947 E(BOND)=276.478 E(ANGL)=383.013 | | E(IMPR)=67.595 E(VDW )=17.602 E(CDIH)=31.860 E(NOE )=17.735 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1602.732 E(kin)=814.386 temperature=1015.657 | | Etotal =788.346 grad(E)=63.990 E(BOND)=233.159 E(ANGL)=400.449 | | E(IMPR)=76.888 E(VDW )=15.766 E(CDIH)=31.368 E(NOE )=30.716 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1606.359 E(kin)=837.615 temperature=1044.627 | | Etotal =768.744 grad(E)=62.059 E(BOND)=249.443 E(ANGL)=373.170 | | E(IMPR)=85.720 E(VDW )=16.256 E(CDIH)=21.782 E(NOE )=22.374 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1613.383 E(kin)=813.839 temperature=1014.975 | | Etotal =799.544 grad(E)=63.635 E(BOND)=259.426 E(ANGL)=392.521 | | E(IMPR)=76.361 E(VDW )=17.253 E(CDIH)=25.997 E(NOE )=27.985 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1598.538 E(kin)=751.831 temperature=937.641 | | Etotal =846.708 grad(E)=66.201 E(BOND)=258.627 E(ANGL)=434.050 | | E(IMPR)=83.033 E(VDW )=18.297 E(CDIH)=25.314 E(NOE )=27.388 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1606.165 E(kin)=791.397 temperature=986.987 | | Etotal =814.768 grad(E)=65.953 E(BOND)=286.109 E(ANGL)=398.388 | | E(IMPR)=69.207 E(VDW )=17.987 E(CDIH)=21.249 E(NOE )=21.827 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1612.380 E(kin)=779.854 temperature=972.591 | | Etotal =832.526 grad(E)=64.220 E(BOND)=280.950 E(ANGL)=403.879 | | E(IMPR)=90.852 E(VDW )=19.967 E(CDIH)=25.999 E(NOE )=10.879 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1626.997 E(kin)=835.925 temperature=1042.519 | | Etotal =791.072 grad(E)=64.637 E(BOND)=260.381 E(ANGL)=388.974 | | E(IMPR)=74.133 E(VDW )=19.240 E(CDIH)=30.611 E(NOE )=17.732 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1597.379 E(kin)=818.621 temperature=1020.939 | | Etotal =778.757 grad(E)=64.892 E(BOND)=240.985 E(ANGL)=385.688 | | E(IMPR)=92.995 E(VDW )=19.389 E(CDIH)=18.176 E(NOE )=21.525 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1596.319 E(kin)=764.469 temperature=953.403 | | Etotal =831.850 grad(E)=67.051 E(BOND)=256.379 E(ANGL)=427.218 | | E(IMPR)=88.876 E(VDW )=19.653 E(CDIH)=17.983 E(NOE )=21.741 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1599.283 E(kin)=807.093 temperature=1006.562 | | Etotal =792.189 grad(E)=65.093 E(BOND)=227.847 E(ANGL)=418.594 | | E(IMPR)=79.389 E(VDW )=22.651 E(CDIH)=17.617 E(NOE )=26.092 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1625.353 E(kin)=870.848 temperature=1086.073 | | Etotal =754.505 grad(E)=60.122 E(BOND)=224.114 E(ANGL)=352.618 | | E(IMPR)=85.442 E(VDW )=24.788 E(CDIH)=40.542 E(NOE )=27.001 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1614.590 E(kin)=823.667 temperature=1027.232 | | Etotal =790.923 grad(E)=63.500 E(BOND)=241.260 E(ANGL)=384.758 | | E(IMPR)=81.635 E(VDW )=24.939 E(CDIH)=35.511 E(NOE )=22.820 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1613.725 E(kin)=790.394 temperature=985.736 | | Etotal =823.331 grad(E)=66.917 E(BOND)=279.519 E(ANGL)=401.387 | | E(IMPR)=73.134 E(VDW )=24.976 E(CDIH)=30.258 E(NOE )=14.057 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1605.760 E(kin)=814.887 temperature=1016.283 | | Etotal =790.872 grad(E)=63.749 E(BOND)=253.078 E(ANGL)=388.039 | | E(IMPR)=77.300 E(VDW )=24.149 E(CDIH)=28.058 E(NOE )=20.247 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1636.225 E(kin)=789.919 temperature=985.143 | | Etotal =846.307 grad(E)=68.126 E(BOND)=272.061 E(ANGL)=401.582 | | E(IMPR)=103.560 E(VDW )=22.881 E(CDIH)=18.652 E(NOE )=27.570 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1586.573 E(kin)=836.182 temperature=1042.840 | | Etotal =750.391 grad(E)=60.081 E(BOND)=228.490 E(ANGL)=383.578 | | E(IMPR)=66.039 E(VDW )=23.979 E(CDIH)=25.216 E(NOE )=23.090 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1586.806 E(kin)=832.053 temperature=1037.691 | | Etotal =754.752 grad(E)=61.901 E(BOND)=214.573 E(ANGL)=379.102 | | E(IMPR)=80.272 E(VDW )=23.764 E(CDIH)=21.929 E(NOE )=35.113 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1590.635 E(kin)=805.649 temperature=1004.761 | | Etotal =784.985 grad(E)=66.669 E(BOND)=271.893 E(ANGL)=375.516 | | E(IMPR)=74.862 E(VDW )=22.295 E(CDIH)=17.143 E(NOE )=23.277 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1578.230 E(kin)=822.112 temperature=1025.292 | | Etotal =756.118 grad(E)=65.079 E(BOND)=245.860 E(ANGL)=380.616 | | E(IMPR)=59.007 E(VDW )=19.622 E(CDIH)=13.933 E(NOE )=37.080 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1585.728 E(kin)=798.319 temperature=995.620 | | Etotal =787.409 grad(E)=61.679 E(BOND)=233.737 E(ANGL)=414.065 | | E(IMPR)=73.112 E(VDW )=18.960 E(CDIH)=15.797 E(NOE )=31.738 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1583.443 E(kin)=825.107 temperature=1029.028 | | Etotal =758.336 grad(E)=63.893 E(BOND)=252.991 E(ANGL)=367.547 | | E(IMPR)=67.470 E(VDW )=19.457 E(CDIH)=15.313 E(NOE )=35.558 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1569.398 E(kin)=828.661 temperature=1033.460 | | Etotal =740.737 grad(E)=63.426 E(BOND)=253.850 E(ANGL)=357.927 | | E(IMPR)=73.215 E(VDW )=19.648 E(CDIH)=15.215 E(NOE )=20.882 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1582.103 E(kin)=796.949 temperature=993.911 | | Etotal =785.154 grad(E)=65.552 E(BOND)=250.952 E(ANGL)=383.909 | | E(IMPR)=98.587 E(VDW )=18.629 E(CDIH)=17.201 E(NOE )=15.876 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1577.465 E(kin)=778.073 temperature=970.370 | | Etotal =799.391 grad(E)=64.696 E(BOND)=252.923 E(ANGL)=418.735 | | E(IMPR)=78.261 E(VDW )=19.508 E(CDIH)=15.980 E(NOE )=13.985 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1591.461 E(kin)=793.866 temperature=990.066 | | Etotal =797.595 grad(E)=66.619 E(BOND)=281.344 E(ANGL)=382.904 | | E(IMPR)=84.040 E(VDW )=21.816 E(CDIH)=15.575 E(NOE )=11.916 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1588.151 E(kin)=802.383 temperature=1000.688 | | Etotal =785.767 grad(E)=65.701 E(BOND)=254.785 E(ANGL)=374.103 | | E(IMPR)=83.938 E(VDW )=23.112 E(CDIH)=25.400 E(NOE )=24.430 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1620.924 E(kin)=757.979 temperature=945.309 | | Etotal =862.946 grad(E)=69.946 E(BOND)=308.275 E(ANGL)=393.262 | | E(IMPR)=98.752 E(VDW )=23.961 E(CDIH)=32.755 E(NOE )=5.941 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1594.643 E(kin)=813.362 temperature=1014.380 | | Etotal =781.281 grad(E)=65.590 E(BOND)=254.157 E(ANGL)=377.841 | | E(IMPR)=99.254 E(VDW )=23.588 E(CDIH)=14.561 E(NOE )=11.879 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1594.616 E(kin)=784.661 temperature=978.586 | | Etotal =809.955 grad(E)=65.799 E(BOND)=264.463 E(ANGL)=394.381 | | E(IMPR)=85.959 E(VDW )=22.781 E(CDIH)=19.558 E(NOE )=22.813 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1609.139 E(kin)=833.726 temperature=1039.777 | | Etotal =775.413 grad(E)=65.423 E(BOND)=247.260 E(ANGL)=390.845 | | E(IMPR)=60.672 E(VDW )=24.831 E(CDIH)=27.240 E(NOE )=24.566 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1586.396 E(kin)=786.503 temperature=980.883 | | Etotal =799.893 grad(E)=63.988 E(BOND)=238.105 E(ANGL)=398.574 | | E(IMPR)=98.523 E(VDW )=25.237 E(CDIH)=14.787 E(NOE )=24.667 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1613.569 E(kin)=817.317 temperature=1019.313 | | Etotal =796.252 grad(E)=68.929 E(BOND)=310.725 E(ANGL)=347.588 | | E(IMPR)=79.924 E(VDW )=26.422 E(CDIH)=13.386 E(NOE )=18.208 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1610.886 E(kin)=729.061 temperature=909.245 | | Etotal =881.824 grad(E)=71.614 E(BOND)=298.992 E(ANGL)=423.631 | | E(IMPR)=93.591 E(VDW )=27.117 E(CDIH)=20.099 E(NOE )=18.395 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1637.180 E(kin)=818.879 temperature=1021.261 | | Etotal =818.301 grad(E)=66.562 E(BOND)=269.883 E(ANGL)=390.980 | | E(IMPR)=91.277 E(VDW )=29.682 E(CDIH)=22.769 E(NOE )=13.710 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1615.610 E(kin)=819.666 temperature=1022.242 | | Etotal =795.944 grad(E)=66.971 E(BOND)=256.784 E(ANGL)=389.801 | | E(IMPR)=82.629 E(VDW )=28.895 E(CDIH)=18.155 E(NOE )=19.680 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1632.743 E(kin)=814.398 temperature=1015.672 | | Etotal =818.345 grad(E)=70.196 E(BOND)=303.604 E(ANGL)=376.258 | | E(IMPR)=73.818 E(VDW )=28.406 E(CDIH)=23.781 E(NOE )=12.477 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1619.110 E(kin)=779.799 temperature=972.522 | | Etotal =839.311 grad(E)=65.788 E(BOND)=285.835 E(ANGL)=383.887 | | E(IMPR)=89.821 E(VDW )=27.524 E(CDIH)=30.464 E(NOE )=21.778 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1623.099 E(kin)=822.211 temperature=1025.416 | | Etotal =800.888 grad(E)=67.373 E(BOND)=281.467 E(ANGL)=364.038 | | E(IMPR)=69.710 E(VDW )=25.840 E(CDIH)=27.343 E(NOE )=32.490 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1615.683 E(kin)=841.137 temperature=1049.020 | | Etotal =774.546 grad(E)=65.691 E(BOND)=259.969 E(ANGL)=364.242 | | E(IMPR)=83.008 E(VDW )=22.074 E(CDIH)=30.721 E(NOE )=14.532 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1624.593 E(kin)=784.558 temperature=978.458 | | Etotal =840.035 grad(E)=64.545 E(BOND)=239.338 E(ANGL)=431.372 | | E(IMPR)=93.888 E(VDW )=20.533 E(CDIH)=31.117 E(NOE )=23.787 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1599.467 E(kin)=827.186 temperature=1031.621 | | Etotal =772.281 grad(E)=66.269 E(BOND)=273.718 E(ANGL)=345.171 | | E(IMPR)=87.046 E(VDW )=18.820 E(CDIH)=30.597 E(NOE )=16.928 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1600.741 E(kin)=816.596 temperature=1018.413 | | Etotal =784.145 grad(E)=64.078 E(BOND)=246.309 E(ANGL)=379.333 | | E(IMPR)=79.030 E(VDW )=18.170 E(CDIH)=40.995 E(NOE )=20.307 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1587.042 E(kin)=815.710 temperature=1017.308 | | Etotal =771.332 grad(E)=67.321 E(BOND)=259.470 E(ANGL)=353.676 | | E(IMPR)=92.675 E(VDW )=17.790 E(CDIH)=33.248 E(NOE )=14.473 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1597.113 E(kin)=824.730 temperature=1028.558 | | Etotal =772.383 grad(E)=64.558 E(BOND)=271.429 E(ANGL)=361.654 | | E(IMPR)=77.291 E(VDW )=17.727 E(CDIH)=31.304 E(NOE )=12.978 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1608.067 E(kin)=810.922 temperature=1011.337 | | Etotal =797.145 grad(E)=67.006 E(BOND)=282.552 E(ANGL)=369.520 | | E(IMPR)=72.452 E(VDW )=16.989 E(CDIH)=33.258 E(NOE )=22.374 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1607.202 E(kin)=788.372 temperature=983.213 | | Etotal =818.831 grad(E)=68.488 E(BOND)=308.080 E(ANGL)=384.543 | | E(IMPR)=71.775 E(VDW )=17.166 E(CDIH)=30.114 E(NOE )=7.152 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1591.784 E(kin)=851.306 temperature=1061.701 | | Etotal =740.478 grad(E)=64.289 E(BOND)=265.099 E(ANGL)=360.708 | | E(IMPR)=58.199 E(VDW )=17.465 E(CDIH)=22.970 E(NOE )=16.037 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1599.871 E(kin)=797.217 temperature=994.245 | | Etotal =802.654 grad(E)=68.203 E(BOND)=297.702 E(ANGL)=341.668 | | E(IMPR)=99.187 E(VDW )=18.262 E(CDIH)=30.574 E(NOE )=15.261 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1613.219 E(kin)=815.482 temperature=1017.024 | | Etotal =797.738 grad(E)=64.810 E(BOND)=251.304 E(ANGL)=396.363 | | E(IMPR)=80.642 E(VDW )=19.262 E(CDIH)=33.740 E(NOE )=16.427 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1600.836 E(kin)=779.204 temperature=971.780 | | Etotal =821.632 grad(E)=69.598 E(BOND)=304.201 E(ANGL)=389.409 | | E(IMPR)=74.467 E(VDW )=19.852 E(CDIH)=23.149 E(NOE )=10.554 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1600.285 E(kin)=834.473 temperature=1040.708 | | Etotal =765.813 grad(E)=69.204 E(BOND)=269.717 E(ANGL)=358.966 | | E(IMPR)=82.845 E(VDW )=18.869 E(CDIH)=27.302 E(NOE )=8.114 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1581.768 E(kin)=773.772 temperature=965.005 | | Etotal =807.996 grad(E)=69.647 E(BOND)=268.584 E(ANGL)=386.161 | | E(IMPR)=89.499 E(VDW )=18.374 E(CDIH)=26.767 E(NOE )=18.612 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1576.480 E(kin)=786.758 temperature=981.201 | | Etotal =789.722 grad(E)=68.432 E(BOND)=279.278 E(ANGL)=378.471 | | E(IMPR)=71.673 E(VDW )=20.153 E(CDIH)=23.109 E(NOE )=17.038 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1600.347 E(kin)=855.708 temperature=1067.191 | | Etotal =744.639 grad(E)=64.710 E(BOND)=249.030 E(ANGL)=349.290 | | E(IMPR)=85.508 E(VDW )=21.054 E(CDIH)=25.036 E(NOE )=14.721 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1590.416 E(kin)=806.416 temperature=1005.717 | | Etotal =784.000 grad(E)=67.718 E(BOND)=278.700 E(ANGL)=340.498 | | E(IMPR)=78.560 E(VDW )=21.847 E(CDIH)=40.636 E(NOE )=23.757 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1617.603 E(kin)=789.489 temperature=984.608 | | Etotal =828.114 grad(E)=67.661 E(BOND)=262.038 E(ANGL)=398.685 | | E(IMPR)=91.454 E(VDW )=19.807 E(CDIH)=32.191 E(NOE )=23.938 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1567.934 E(kin)=824.759 temperature=1028.593 | | Etotal =743.175 grad(E)=66.156 E(BOND)=282.400 E(ANGL)=330.283 | | E(IMPR)=67.597 E(VDW )=18.189 E(CDIH)=25.847 E(NOE )=18.859 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1609.230 E(kin)=829.784 temperature=1034.861 | | Etotal =779.446 grad(E)=68.113 E(BOND)=278.961 E(ANGL)=359.986 | | E(IMPR)=86.612 E(VDW )=17.663 E(CDIH)=23.615 E(NOE )=12.608 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1583.362 E(kin)=790.176 temperature=985.464 | | Etotal =793.186 grad(E)=68.180 E(BOND)=259.652 E(ANGL)=403.193 | | E(IMPR)=76.313 E(VDW )=16.658 E(CDIH)=16.281 E(NOE )=21.088 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1567.656 E(kin)=781.553 temperature=974.709 | | Etotal =786.103 grad(E)=67.751 E(BOND)=286.736 E(ANGL)=366.249 | | E(IMPR)=73.616 E(VDW )=17.381 E(CDIH)=20.082 E(NOE )=22.039 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1600.705 E(kin)=830.679 temperature=1035.977 | | Etotal =770.026 grad(E)=68.287 E(BOND)=310.852 E(ANGL)=337.954 | | E(IMPR)=61.568 E(VDW )=16.403 E(CDIH)=24.387 E(NOE )=18.860 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1572.543 E(kin)=783.930 temperature=977.674 | | Etotal =788.614 grad(E)=69.917 E(BOND)=297.861 E(ANGL)=371.639 | | E(IMPR)=62.715 E(VDW )=14.626 E(CDIH)=17.856 E(NOE )=23.915 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1565.076 E(kin)=766.666 temperature=956.144 | | Etotal =798.409 grad(E)=69.829 E(BOND)=291.008 E(ANGL)=381.462 | | E(IMPR)=76.154 E(VDW )=13.969 E(CDIH)=16.957 E(NOE )=18.859 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1566.657 E(kin)=814.012 temperature=1015.191 | | Etotal =752.644 grad(E)=64.969 E(BOND)=262.424 E(ANGL)=373.310 | | E(IMPR)=74.564 E(VDW )=13.462 E(CDIH)=19.095 E(NOE )=9.790 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1554.252 E(kin)=852.659 temperature=1063.389 | | Etotal =701.593 grad(E)=62.117 E(BOND)=243.128 E(ANGL)=339.220 | | E(IMPR)=69.351 E(VDW )=15.541 E(CDIH)=20.044 E(NOE )=14.311 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1584.004 E(kin)=776.807 temperature=968.791 | | Etotal =807.197 grad(E)=69.255 E(BOND)=261.944 E(ANGL)=398.597 | | E(IMPR)=83.103 E(VDW )=16.531 E(CDIH)=26.587 E(NOE )=20.435 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1598.108 E(kin)=800.367 temperature=998.174 | | Etotal =797.740 grad(E)=70.566 E(BOND)=311.129 E(ANGL)=365.614 | | E(IMPR)=57.945 E(VDW )=16.706 E(CDIH)=30.270 E(NOE )=16.075 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1577.854 E(kin)=848.088 temperature=1057.689 | | Etotal =729.766 grad(E)=61.524 E(BOND)=235.627 E(ANGL)=353.861 | | E(IMPR)=85.810 E(VDW )=17.995 E(CDIH)=24.447 E(NOE )=12.025 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1611.855 E(kin)=812.979 temperature=1013.902 | | Etotal =798.876 grad(E)=68.020 E(BOND)=289.724 E(ANGL)=363.675 | | E(IMPR)=89.412 E(VDW )=19.823 E(CDIH)=26.700 E(NOE )=9.542 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1608.309 E(kin)=827.987 temperature=1032.619 | | Etotal =780.322 grad(E)=68.861 E(BOND)=283.012 E(ANGL)=372.673 | | E(IMPR)=67.520 E(VDW )=20.634 E(CDIH)=24.175 E(NOE )=12.307 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1577.528 E(kin)=802.038 temperature=1000.258 | | Etotal =775.490 grad(E)=68.616 E(BOND)=283.924 E(ANGL)=366.442 | | E(IMPR)=69.619 E(VDW )=21.732 E(CDIH)=24.423 E(NOE )=9.350 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1600.310 E(kin)=827.248 temperature=1031.698 | | Etotal =773.062 grad(E)=65.702 E(BOND)=271.379 E(ANGL)=361.689 | | E(IMPR)=66.520 E(VDW )=22.484 E(CDIH)=26.629 E(NOE )=24.360 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1596.195 E(kin)=766.753 temperature=956.253 | | Etotal =829.442 grad(E)=69.066 E(BOND)=309.693 E(ANGL)=372.981 | | E(IMPR)=75.047 E(VDW )=21.245 E(CDIH)=27.260 E(NOE )=23.217 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1618.044 E(kin)=765.249 temperature=954.376 | | Etotal =852.795 grad(E)=71.728 E(BOND)=290.010 E(ANGL)=401.257 | | E(IMPR)=94.737 E(VDW )=21.311 E(CDIH)=24.826 E(NOE )=20.654 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1594.471 E(kin)=848.024 temperature=1057.608 | | Etotal =746.448 grad(E)=65.848 E(BOND)=280.356 E(ANGL)=326.560 | | E(IMPR)=76.693 E(VDW )=20.544 E(CDIH)=27.992 E(NOE )=14.303 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1587.526 E(kin)=834.268 temperature=1040.453 | | Etotal =753.258 grad(E)=66.198 E(BOND)=260.784 E(ANGL)=364.589 | | E(IMPR)=61.280 E(VDW )=17.957 E(CDIH)=31.952 E(NOE )=16.697 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1605.292 E(kin)=825.114 temperature=1029.036 | | Etotal =780.178 grad(E)=67.834 E(BOND)=277.952 E(ANGL)=358.875 | | E(IMPR)=67.510 E(VDW )=19.139 E(CDIH)=45.639 E(NOE )=11.063 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1621.333 E(kin)=813.770 temperature=1014.888 | | Etotal =807.563 grad(E)=69.793 E(BOND)=281.892 E(ANGL)=386.956 | | E(IMPR)=65.341 E(VDW )=19.612 E(CDIH)=44.852 E(NOE )=8.910 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1583.593 E(kin)=791.217 temperature=986.762 | | Etotal =792.375 grad(E)=64.406 E(BOND)=276.304 E(ANGL)=377.117 | | E(IMPR)=73.801 E(VDW )=21.036 E(CDIH)=29.078 E(NOE )=15.039 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1586.935 E(kin)=768.603 temperature=958.559 | | Etotal =818.332 grad(E)=67.548 E(BOND)=301.174 E(ANGL)=380.973 | | E(IMPR)=70.346 E(VDW )=23.296 E(CDIH)=24.761 E(NOE )=17.782 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1622.253 E(kin)=806.604 temperature=1005.952 | | Etotal =815.649 grad(E)=67.016 E(BOND)=257.551 E(ANGL)=387.847 | | E(IMPR)=82.267 E(VDW )=23.394 E(CDIH)=29.797 E(NOE )=34.792 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1611.534 E(kin)=780.960 temperature=973.970 | | Etotal =830.574 grad(E)=69.881 E(BOND)=328.566 E(ANGL)=359.509 | | E(IMPR)=68.495 E(VDW )=25.816 E(CDIH)=26.064 E(NOE )=22.124 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1613.382 E(kin)=809.154 temperature=1009.132 | | Etotal =804.228 grad(E)=66.476 E(BOND)=265.806 E(ANGL)=393.786 | | E(IMPR)=65.589 E(VDW )=27.595 E(CDIH)=22.177 E(NOE )=29.274 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1574.409 E(kin)=831.521 temperature=1037.028 | | Etotal =742.888 grad(E)=62.021 E(BOND)=240.228 E(ANGL)=359.079 | | E(IMPR)=71.898 E(VDW )=26.674 E(CDIH)=22.700 E(NOE )=22.310 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1601.121 E(kin)=767.398 temperature=957.056 | | Etotal =833.724 grad(E)=67.948 E(BOND)=299.084 E(ANGL)=409.784 | | E(IMPR)=63.640 E(VDW )=27.407 E(CDIH)=20.065 E(NOE )=13.743 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1616.776 E(kin)=800.092 temperature=997.830 | | Etotal =816.684 grad(E)=67.851 E(BOND)=288.059 E(ANGL)=387.600 | | E(IMPR)=65.166 E(VDW )=30.108 E(CDIH)=18.784 E(NOE )=26.967 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1584.683 E(kin)=790.924 temperature=986.396 | | Etotal =793.760 grad(E)=66.384 E(BOND)=278.314 E(ANGL)=370.121 | | E(IMPR)=74.899 E(VDW )=28.069 E(CDIH)=19.221 E(NOE )=23.136 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1613.318 E(kin)=808.036 temperature=1007.738 | | Etotal =805.282 grad(E)=65.652 E(BOND)=255.434 E(ANGL)=418.009 | | E(IMPR)=63.547 E(VDW )=26.137 E(CDIH)=23.478 E(NOE )=18.676 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1587.522 E(kin)=801.564 temperature=999.667 | | Etotal =785.958 grad(E)=65.869 E(BOND)=259.353 E(ANGL)=383.094 | | E(IMPR)=85.575 E(VDW )=23.843 E(CDIH)=13.987 E(NOE )=20.105 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1594.444 E(kin)=738.641 temperature=921.192 | | Etotal =855.803 grad(E)=66.779 E(BOND)=274.078 E(ANGL)=433.271 | | E(IMPR)=83.989 E(VDW )=21.805 E(CDIH)=22.773 E(NOE )=19.887 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1628.983 E(kin)=787.846 temperature=982.557 | | Etotal =841.137 grad(E)=67.795 E(BOND)=292.540 E(ANGL)=404.352 | | E(IMPR)=84.544 E(VDW )=18.835 E(CDIH)=27.412 E(NOE )=13.454 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1617.339 E(kin)=838.048 temperature=1045.167 | | Etotal =779.291 grad(E)=65.941 E(BOND)=272.853 E(ANGL)=382.413 | | E(IMPR)=72.893 E(VDW )=17.325 E(CDIH)=21.105 E(NOE )=12.701 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1600.150 E(kin)=799.392 temperature=996.958 | | Etotal =800.757 grad(E)=66.760 E(BOND)=273.679 E(ANGL)=366.911 | | E(IMPR)=95.396 E(VDW )=16.953 E(CDIH)=20.538 E(NOE )=27.281 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1593.757 E(kin)=793.313 temperature=989.376 | | Etotal =800.444 grad(E)=65.002 E(BOND)=271.796 E(ANGL)=403.278 | | E(IMPR)=70.070 E(VDW )=15.599 E(CDIH)=21.361 E(NOE )=18.340 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1589.463 E(kin)=788.631 temperature=983.537 | | Etotal =800.832 grad(E)=66.759 E(BOND)=282.218 E(ANGL)=364.686 | | E(IMPR)=93.354 E(VDW )=15.133 E(CDIH)=19.408 E(NOE )=26.033 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1578.318 E(kin)=820.507 temperature=1023.291 | | Etotal =757.811 grad(E)=65.487 E(BOND)=271.683 E(ANGL)=358.769 | | E(IMPR)=67.711 E(VDW )=16.444 E(CDIH)=19.607 E(NOE )=23.599 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1570.114 E(kin)=788.744 temperature=983.678 | | Etotal =781.369 grad(E)=63.038 E(BOND)=277.633 E(ANGL)=350.861 | | E(IMPR)=91.309 E(VDW )=16.615 E(CDIH)=19.539 E(NOE )=25.413 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1602.200 E(kin)=795.231 temperature=991.768 | | Etotal =806.969 grad(E)=64.989 E(BOND)=269.963 E(ANGL)=384.125 | | E(IMPR)=83.071 E(VDW )=17.603 E(CDIH)=19.095 E(NOE )=33.112 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1590.747 E(kin)=793.186 temperature=989.218 | | Etotal =797.561 grad(E)=67.465 E(BOND)=294.915 E(ANGL)=363.857 | | E(IMPR)=70.875 E(VDW )=20.394 E(CDIH)=19.688 E(NOE )=27.831 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1627.036 E(kin)=767.982 temperature=957.785 | | Etotal =859.054 grad(E)=67.016 E(BOND)=301.899 E(ANGL)=437.640 | | E(IMPR)=56.020 E(VDW )=22.330 E(CDIH)=22.737 E(NOE )=18.428 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1635.457 E(kin)=818.723 temperature=1021.066 | | Etotal =816.734 grad(E)=69.625 E(BOND)=327.474 E(ANGL)=344.141 | | E(IMPR)=70.731 E(VDW )=25.622 E(CDIH)=22.481 E(NOE )=26.284 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1615.764 E(kin)=846.357 temperature=1055.530 | | Etotal =769.407 grad(E)=65.324 E(BOND)=266.097 E(ANGL)=356.601 | | E(IMPR)=70.892 E(VDW )=26.163 E(CDIH)=21.313 E(NOE )=28.341 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1613.961 E(kin)=775.142 temperature=966.714 | | Etotal =838.819 grad(E)=68.090 E(BOND)=324.215 E(ANGL)=348.932 | | E(IMPR)=93.062 E(VDW )=27.256 E(CDIH)=28.970 E(NOE )=16.384 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1616.201 E(kin)=838.614 temperature=1045.873 | | Etotal =777.588 grad(E)=66.332 E(BOND)=248.581 E(ANGL)=374.372 | | E(IMPR)=88.325 E(VDW )=26.477 E(CDIH)=27.833 E(NOE )=12.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2819.392 E(kin)=801.837 temperature=1000.007 | | Etotal =2017.554 grad(E)=156.955 E(BOND)=267.872 E(ANGL)=992.776 | | E(IMPR)=686.069 E(VDW )=27.032 E(CDIH)=18.882 E(NOE )=24.923 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1835.208 E(kin)=796.307 temperature=993.110 | | Etotal =1038.901 grad(E)=107.258 E(BOND)=307.131 E(ANGL)=472.258 | | E(IMPR)=168.117 E(VDW )=25.343 E(CDIH)=30.373 E(NOE )=35.679 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1775.651 E(kin)=799.595 temperature=997.211 | | Etotal =976.056 grad(E)=104.210 E(BOND)=295.402 E(ANGL)=445.272 | | E(IMPR)=158.176 E(VDW )=24.188 E(CDIH)=31.910 E(NOE )=21.109 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1735.165 E(kin)=822.285 temperature=1025.509 | | Etotal =912.879 grad(E)=103.353 E(BOND)=305.119 E(ANGL)=405.532 | | E(IMPR)=125.322 E(VDW )=21.776 E(CDIH)=23.353 E(NOE )=31.777 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1723.352 E(kin)=799.946 temperature=997.648 | | Etotal =923.406 grad(E)=97.848 E(BOND)=273.716 E(ANGL)=433.427 | | E(IMPR)=129.295 E(VDW )=21.924 E(CDIH)=27.471 E(NOE )=37.573 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1754.368 E(kin)=817.765 temperature=1019.871 | | Etotal =936.602 grad(E)=96.019 E(BOND)=311.637 E(ANGL)=413.446 | | E(IMPR)=126.383 E(VDW )=25.295 E(CDIH)=37.210 E(NOE )=22.632 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1726.789 E(kin)=806.882 temperature=1006.298 | | Etotal =919.908 grad(E)=102.147 E(BOND)=274.180 E(ANGL)=442.322 | | E(IMPR)=117.721 E(VDW )=25.092 E(CDIH)=26.974 E(NOE )=33.620 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1731.756 E(kin)=821.267 temperature=1024.239 | | Etotal =910.489 grad(E)=99.832 E(BOND)=324.218 E(ANGL)=426.472 | | E(IMPR)=93.279 E(VDW )=24.817 E(CDIH)=20.160 E(NOE )=21.543 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1709.668 E(kin)=778.970 temperature=971.488 | | Etotal =930.699 grad(E)=99.753 E(BOND)=313.944 E(ANGL)=439.709 | | E(IMPR)=105.788 E(VDW )=23.517 E(CDIH)=29.752 E(NOE )=17.988 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1721.334 E(kin)=804.082 temperature=1002.806 | | Etotal =917.253 grad(E)=99.155 E(BOND)=305.391 E(ANGL)=420.818 | | E(IMPR)=123.133 E(VDW )=22.387 E(CDIH)=28.867 E(NOE )=16.657 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1691.971 E(kin)=837.373 temperature=1044.325 | | Etotal =854.598 grad(E)=92.546 E(BOND)=277.118 E(ANGL)=412.411 | | E(IMPR)=104.038 E(VDW )=21.288 E(CDIH)=22.102 E(NOE )=17.641 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1688.769 E(kin)=813.913 temperature=1015.067 | | Etotal =874.856 grad(E)=96.913 E(BOND)=274.917 E(ANGL)=407.051 | | E(IMPR)=127.270 E(VDW )=21.014 E(CDIH)=27.857 E(NOE )=16.748 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1709.736 E(kin)=761.670 temperature=949.913 | | Etotal =948.066 grad(E)=100.672 E(BOND)=276.398 E(ANGL)=456.502 | | E(IMPR)=135.290 E(VDW )=20.452 E(CDIH)=38.696 E(NOE )=20.728 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1705.474 E(kin)=811.852 temperature=1012.497 | | Etotal =893.622 grad(E)=97.335 E(BOND)=302.518 E(ANGL)=385.656 | | E(IMPR)=136.335 E(VDW )=20.142 E(CDIH)=31.704 E(NOE )=17.267 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1698.577 E(kin)=808.749 temperature=1008.627 | | Etotal =889.828 grad(E)=93.729 E(BOND)=330.214 E(ANGL)=368.748 | | E(IMPR)=111.844 E(VDW )=18.861 E(CDIH)=26.093 E(NOE )=34.068 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1687.545 E(kin)=843.774 temperature=1052.308 | | Etotal =843.771 grad(E)=96.022 E(BOND)=272.533 E(ANGL)=386.875 | | E(IMPR)=120.937 E(VDW )=18.884 E(CDIH)=22.859 E(NOE )=21.684 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1680.494 E(kin)=833.354 temperature=1039.313 | | Etotal =847.140 grad(E)=92.147 E(BOND)=283.188 E(ANGL)=387.151 | | E(IMPR)=99.618 E(VDW )=18.866 E(CDIH)=33.665 E(NOE )=24.652 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1679.606 E(kin)=855.699 temperature=1067.181 | | Etotal =823.907 grad(E)=91.653 E(BOND)=279.001 E(ANGL)=363.775 | | E(IMPR)=111.790 E(VDW )=19.851 E(CDIH)=28.360 E(NOE )=21.130 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1681.150 E(kin)=801.177 temperature=999.183 | | Etotal =879.973 grad(E)=94.942 E(BOND)=271.612 E(ANGL)=439.321 | | E(IMPR)=99.948 E(VDW )=19.044 E(CDIH)=22.990 E(NOE )=27.058 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1717.626 E(kin)=823.988 temperature=1027.632 | | Etotal =893.638 grad(E)=101.826 E(BOND)=279.527 E(ANGL)=410.492 | | E(IMPR)=138.400 E(VDW )=18.088 E(CDIH)=28.482 E(NOE )=18.648 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1673.029 E(kin)=779.384 temperature=972.005 | | Etotal =893.645 grad(E)=98.690 E(BOND)=299.751 E(ANGL)=405.342 | | E(IMPR)=132.037 E(VDW )=17.301 E(CDIH)=21.937 E(NOE )=17.275 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1689.987 E(kin)=762.389 temperature=950.809 | | Etotal =927.599 grad(E)=99.301 E(BOND)=280.450 E(ANGL)=421.897 | | E(IMPR)=146.147 E(VDW )=18.570 E(CDIH)=32.585 E(NOE )=27.949 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1707.032 E(kin)=855.323 temperature=1066.711 | | Etotal =851.709 grad(E)=96.044 E(BOND)=269.510 E(ANGL)=376.749 | | E(IMPR)=126.847 E(VDW )=17.951 E(CDIH)=32.159 E(NOE )=28.494 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1715.115 E(kin)=779.898 temperature=972.646 | | Etotal =935.217 grad(E)=98.792 E(BOND)=279.282 E(ANGL)=469.306 | | E(IMPR)=124.234 E(VDW )=17.029 E(CDIH)=26.453 E(NOE )=18.913 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1724.051 E(kin)=788.086 temperature=982.857 | | Etotal =935.965 grad(E)=101.376 E(BOND)=327.962 E(ANGL)=431.630 | | E(IMPR)=115.403 E(VDW )=17.022 E(CDIH)=23.683 E(NOE )=20.265 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1693.715 E(kin)=785.855 temperature=980.075 | | Etotal =907.860 grad(E)=99.168 E(BOND)=319.842 E(ANGL)=410.596 | | E(IMPR)=116.095 E(VDW )=16.366 E(CDIH)=21.143 E(NOE )=23.818 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1680.057 E(kin)=784.383 temperature=978.239 | | Etotal =895.674 grad(E)=96.384 E(BOND)=335.143 E(ANGL)=399.773 | | E(IMPR)=103.734 E(VDW )=17.222 E(CDIH)=19.771 E(NOE )=20.032 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1679.268 E(kin)=811.874 temperature=1012.525 | | Etotal =867.394 grad(E)=101.112 E(BOND)=288.581 E(ANGL)=379.567 | | E(IMPR)=128.160 E(VDW )=19.774 E(CDIH)=23.773 E(NOE )=27.539 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1704.274 E(kin)=771.352 temperature=961.988 | | Etotal =932.922 grad(E)=100.379 E(BOND)=312.279 E(ANGL)=428.589 | | E(IMPR)=128.809 E(VDW )=22.048 E(CDIH)=23.088 E(NOE )=18.109 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1683.296 E(kin)=842.606 temperature=1050.852 | | Etotal =840.689 grad(E)=91.973 E(BOND)=293.135 E(ANGL)=366.518 | | E(IMPR)=113.710 E(VDW )=22.237 E(CDIH)=23.658 E(NOE )=21.431 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1677.777 E(kin)=761.133 temperature=949.243 | | Etotal =916.644 grad(E)=98.286 E(BOND)=288.954 E(ANGL)=449.759 | | E(IMPR)=118.345 E(VDW )=22.423 E(CDIH)=16.967 E(NOE )=20.196 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1675.072 E(kin)=757.543 temperature=944.766 | | Etotal =917.529 grad(E)=99.433 E(BOND)=273.777 E(ANGL)=467.315 | | E(IMPR)=120.199 E(VDW )=22.539 E(CDIH)=18.717 E(NOE )=14.982 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1669.291 E(kin)=853.116 temperature=1063.959 | | Etotal =816.175 grad(E)=90.006 E(BOND)=259.850 E(ANGL)=376.326 | | E(IMPR)=120.933 E(VDW )=22.545 E(CDIH)=19.342 E(NOE )=17.180 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1672.152 E(kin)=816.682 temperature=1018.520 | | Etotal =855.471 grad(E)=97.824 E(BOND)=261.427 E(ANGL)=406.561 | | E(IMPR)=127.376 E(VDW )=21.325 E(CDIH)=17.711 E(NOE )=21.070 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1680.980 E(kin)=764.230 temperature=953.105 | | Etotal =916.750 grad(E)=99.336 E(BOND)=311.801 E(ANGL)=428.329 | | E(IMPR)=120.246 E(VDW )=21.312 E(CDIH)=19.912 E(NOE )=15.150 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1681.203 E(kin)=773.423 temperature=964.570 | | Etotal =907.780 grad(E)=97.801 E(BOND)=295.987 E(ANGL)=428.787 | | E(IMPR)=118.563 E(VDW )=22.214 E(CDIH)=27.327 E(NOE )=14.903 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1700.657 E(kin)=830.739 temperature=1036.052 | | Etotal =869.917 grad(E)=92.827 E(BOND)=263.478 E(ANGL)=430.617 | | E(IMPR)=108.501 E(VDW )=22.491 E(CDIH)=29.924 E(NOE )=14.906 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1693.922 E(kin)=805.977 temperature=1005.170 | | Etotal =887.945 grad(E)=96.901 E(BOND)=304.803 E(ANGL)=415.097 | | E(IMPR)=103.753 E(VDW )=22.375 E(CDIH)=29.680 E(NOE )=12.236 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1702.033 E(kin)=811.089 temperature=1011.546 | | Etotal =890.944 grad(E)=96.971 E(BOND)=324.074 E(ANGL)=393.225 | | E(IMPR)=108.855 E(VDW )=22.273 E(CDIH)=27.933 E(NOE )=14.583 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1711.929 E(kin)=842.593 temperature=1050.835 | | Etotal =869.336 grad(E)=99.202 E(BOND)=245.477 E(ANGL)=448.529 | | E(IMPR)=112.492 E(VDW )=22.883 E(CDIH)=29.298 E(NOE )=10.657 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1697.393 E(kin)=827.983 temperature=1032.614 | | Etotal =869.410 grad(E)=94.530 E(BOND)=276.167 E(ANGL)=393.108 | | E(IMPR)=132.747 E(VDW )=22.475 E(CDIH)=31.502 E(NOE )=13.411 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1690.243 E(kin)=785.867 temperature=980.090 | | Etotal =904.375 grad(E)=101.915 E(BOND)=326.738 E(ANGL)=394.598 | | E(IMPR)=114.297 E(VDW )=22.945 E(CDIH)=31.585 E(NOE )=14.214 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1674.156 E(kin)=770.629 temperature=961.086 | | Etotal =903.527 grad(E)=95.598 E(BOND)=269.440 E(ANGL)=443.333 | | E(IMPR)=120.037 E(VDW )=21.387 E(CDIH)=32.518 E(NOE )=16.813 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1710.790 E(kin)=815.570 temperature=1017.133 | | Etotal =895.221 grad(E)=99.640 E(BOND)=270.142 E(ANGL)=437.926 | | E(IMPR)=118.666 E(VDW )=20.589 E(CDIH)=33.982 E(NOE )=13.916 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1705.164 E(kin)=796.166 temperature=992.934 | | Etotal =908.999 grad(E)=102.084 E(BOND)=274.816 E(ANGL)=435.216 | | E(IMPR)=138.765 E(VDW )=19.765 E(CDIH)=30.402 E(NOE )=10.034 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1687.676 E(kin)=831.199 temperature=1036.625 | | Etotal =856.477 grad(E)=95.654 E(BOND)=284.942 E(ANGL)=389.220 | | E(IMPR)=115.448 E(VDW )=18.917 E(CDIH)=30.642 E(NOE )=17.309 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1702.147 E(kin)=801.037 temperature=999.009 | | Etotal =901.110 grad(E)=98.084 E(BOND)=312.997 E(ANGL)=388.782 | | E(IMPR)=111.749 E(VDW )=20.213 E(CDIH)=36.708 E(NOE )=30.662 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1736.622 E(kin)=779.271 temperature=971.864 | | Etotal =957.351 grad(E)=102.782 E(BOND)=304.991 E(ANGL)=416.352 | | E(IMPR)=133.781 E(VDW )=19.844 E(CDIH)=45.269 E(NOE )=37.114 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1715.896 E(kin)=851.504 temperature=1061.949 | | Etotal =864.392 grad(E)=96.227 E(BOND)=290.215 E(ANGL)=394.453 | | E(IMPR)=92.990 E(VDW )=20.133 E(CDIH)=39.956 E(NOE )=26.645 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1706.279 E(kin)=773.817 temperature=965.061 | | Etotal =932.462 grad(E)=99.821 E(BOND)=300.499 E(ANGL)=416.960 | | E(IMPR)=132.418 E(VDW )=18.118 E(CDIH)=36.202 E(NOE )=28.265 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1692.860 E(kin)=856.917 temperature=1068.700 | | Etotal =835.942 grad(E)=93.861 E(BOND)=279.956 E(ANGL)=393.247 | | E(IMPR)=94.145 E(VDW )=16.832 E(CDIH)=30.768 E(NOE )=20.993 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1681.608 E(kin)=834.052 temperature=1040.184 | | Etotal =847.556 grad(E)=95.056 E(BOND)=287.417 E(ANGL)=382.328 | | E(IMPR)=116.368 E(VDW )=16.106 E(CDIH)=22.487 E(NOE )=22.851 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1687.576 E(kin)=821.773 temperature=1024.870 | | Etotal =865.803 grad(E)=95.498 E(BOND)=263.497 E(ANGL)=415.949 | | E(IMPR)=111.888 E(VDW )=16.782 E(CDIH)=25.039 E(NOE )=32.649 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1697.692 E(kin)=841.163 temperature=1049.052 | | Etotal =856.529 grad(E)=95.192 E(BOND)=245.193 E(ANGL)=418.685 | | E(IMPR)=121.643 E(VDW )=18.945 E(CDIH)=26.911 E(NOE )=25.151 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1668.743 E(kin)=787.251 temperature=981.816 | | Etotal =881.492 grad(E)=95.695 E(BOND)=305.604 E(ANGL)=398.786 | | E(IMPR)=118.617 E(VDW )=20.549 E(CDIH)=22.506 E(NOE )=15.430 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1690.415 E(kin)=808.852 temperature=1008.756 | | Etotal =881.563 grad(E)=98.590 E(BOND)=290.045 E(ANGL)=430.315 | | E(IMPR)=97.891 E(VDW )=21.233 E(CDIH)=24.737 E(NOE )=17.342 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1696.353 E(kin)=784.127 temperature=977.919 | | Etotal =912.227 grad(E)=96.308 E(BOND)=297.983 E(ANGL)=424.529 | | E(IMPR)=118.615 E(VDW )=21.970 E(CDIH)=29.598 E(NOE )=19.532 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1665.947 E(kin)=761.138 temperature=949.249 | | Etotal =904.809 grad(E)=95.001 E(BOND)=328.174 E(ANGL)=414.800 | | E(IMPR)=104.532 E(VDW )=21.697 E(CDIH)=21.154 E(NOE )=14.453 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1677.832 E(kin)=843.772 temperature=1052.306 | | Etotal =834.060 grad(E)=96.310 E(BOND)=272.162 E(ANGL)=385.720 | | E(IMPR)=107.580 E(VDW )=21.455 E(CDIH)=19.915 E(NOE )=27.228 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1706.695 E(kin)=770.594 temperature=961.042 | | Etotal =936.101 grad(E)=100.730 E(BOND)=316.763 E(ANGL)=437.681 | | E(IMPR)=111.672 E(VDW )=19.886 E(CDIH)=27.992 E(NOE )=22.107 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1698.996 E(kin)=832.767 temperature=1038.581 | | Etotal =866.229 grad(E)=94.851 E(BOND)=291.404 E(ANGL)=404.234 | | E(IMPR)=97.846 E(VDW )=19.319 E(CDIH)=31.923 E(NOE )=21.503 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1696.141 E(kin)=786.304 temperature=980.635 | | Etotal =909.837 grad(E)=99.623 E(BOND)=268.507 E(ANGL)=448.325 | | E(IMPR)=125.718 E(VDW )=19.391 E(CDIH)=23.574 E(NOE )=24.322 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1676.697 E(kin)=842.455 temperature=1050.663 | | Etotal =834.242 grad(E)=94.908 E(BOND)=260.645 E(ANGL)=411.698 | | E(IMPR)=111.052 E(VDW )=19.140 E(CDIH)=18.425 E(NOE )=13.281 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1676.597 E(kin)=784.323 temperature=978.165 | | Etotal =892.274 grad(E)=96.709 E(BOND)=316.191 E(ANGL)=433.609 | | E(IMPR)=82.268 E(VDW )=20.762 E(CDIH)=22.635 E(NOE )=16.808 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1673.774 E(kin)=770.669 temperature=961.136 | | Etotal =903.105 grad(E)=97.286 E(BOND)=292.284 E(ANGL)=454.294 | | E(IMPR)=101.393 E(VDW )=19.413 E(CDIH)=18.732 E(NOE )=16.989 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1696.706 E(kin)=811.544 temperature=1012.113 | | Etotal =885.162 grad(E)=98.147 E(BOND)=316.638 E(ANGL)=380.922 | | E(IMPR)=121.887 E(VDW )=19.946 E(CDIH)=23.018 E(NOE )=22.751 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1677.289 E(kin)=848.214 temperature=1057.846 | | Etotal =829.075 grad(E)=93.115 E(BOND)=304.569 E(ANGL)=362.762 | | E(IMPR)=106.078 E(VDW )=20.384 E(CDIH)=16.581 E(NOE )=18.702 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1667.823 E(kin)=842.685 temperature=1050.950 | | Etotal =825.139 grad(E)=93.307 E(BOND)=283.494 E(ANGL)=373.237 | | E(IMPR)=109.707 E(VDW )=19.431 E(CDIH)=19.459 E(NOE )=19.810 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1683.322 E(kin)=782.935 temperature=976.433 | | Etotal =900.387 grad(E)=95.789 E(BOND)=308.990 E(ANGL)=427.620 | | E(IMPR)=97.695 E(VDW )=18.737 E(CDIH)=21.528 E(NOE )=25.817 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1702.439 E(kin)=816.262 temperature=1017.997 | | Etotal =886.177 grad(E)=95.693 E(BOND)=290.947 E(ANGL)=418.327 | | E(IMPR)=108.215 E(VDW )=18.648 E(CDIH)=26.870 E(NOE )=23.170 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1711.331 E(kin)=805.054 temperature=1004.019 | | Etotal =906.277 grad(E)=96.780 E(BOND)=336.046 E(ANGL)=405.509 | | E(IMPR)=103.908 E(VDW )=16.794 E(CDIH)=25.717 E(NOE )=18.304 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1697.140 E(kin)=755.870 temperature=942.679 | | Etotal =941.270 grad(E)=96.946 E(BOND)=268.975 E(ANGL)=489.324 | | E(IMPR)=124.494 E(VDW )=18.115 E(CDIH)=23.053 E(NOE )=17.309 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1679.244 E(kin)=836.761 temperature=1043.562 | | Etotal =842.483 grad(E)=95.428 E(BOND)=287.168 E(ANGL)=401.742 | | E(IMPR)=86.239 E(VDW )=19.289 E(CDIH)=24.220 E(NOE )=23.826 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1717.935 E(kin)=790.742 temperature=986.170 | | Etotal =927.193 grad(E)=102.872 E(BOND)=369.048 E(ANGL)=375.316 | | E(IMPR)=109.058 E(VDW )=19.852 E(CDIH)=24.894 E(NOE )=29.025 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1694.839 E(kin)=825.585 temperature=1029.624 | | Etotal =869.254 grad(E)=95.436 E(BOND)=308.902 E(ANGL)=393.078 | | E(IMPR)=103.724 E(VDW )=19.807 E(CDIH)=29.632 E(NOE )=14.112 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1676.735 E(kin)=796.874 temperature=993.818 | | Etotal =879.860 grad(E)=95.178 E(BOND)=271.322 E(ANGL)=413.391 | | E(IMPR)=115.791 E(VDW )=18.381 E(CDIH)=37.555 E(NOE )=23.419 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1737.365 E(kin)=810.147 temperature=1010.370 | | Etotal =927.219 grad(E)=99.635 E(BOND)=328.837 E(ANGL)=420.766 | | E(IMPR)=89.158 E(VDW )=18.303 E(CDIH)=43.104 E(NOE )=27.049 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1741.840 E(kin)=812.480 temperature=1013.281 | | Etotal =929.360 grad(E)=100.790 E(BOND)=339.337 E(ANGL)=421.033 | | E(IMPR)=88.021 E(VDW )=17.872 E(CDIH)=39.360 E(NOE )=23.737 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1710.333 E(kin)=790.995 temperature=986.485 | | Etotal =919.338 grad(E)=99.228 E(BOND)=321.709 E(ANGL)=420.416 | | E(IMPR)=99.482 E(VDW )=17.514 E(CDIH)=34.213 E(NOE )=26.005 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1705.087 E(kin)=762.565 temperature=951.028 | | Etotal =942.522 grad(E)=99.075 E(BOND)=280.197 E(ANGL)=492.442 | | E(IMPR)=98.586 E(VDW )=17.438 E(CDIH)=33.357 E(NOE )=20.502 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1706.375 E(kin)=768.913 temperature=958.946 | | Etotal =937.462 grad(E)=101.768 E(BOND)=291.702 E(ANGL)=454.428 | | E(IMPR)=117.033 E(VDW )=18.376 E(CDIH)=36.971 E(NOE )=18.952 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1727.984 E(kin)=812.156 temperature=1012.876 | | Etotal =915.828 grad(E)=101.166 E(BOND)=291.689 E(ANGL)=415.081 | | E(IMPR)=127.192 E(VDW )=18.212 E(CDIH)=34.535 E(NOE )=29.120 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1717.098 E(kin)=803.689 temperature=1002.317 | | Etotal =913.409 grad(E)=99.026 E(BOND)=298.648 E(ANGL)=416.590 | | E(IMPR)=119.831 E(VDW )=17.284 E(CDIH)=34.570 E(NOE )=26.485 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1717.094 E(kin)=770.401 temperature=960.801 | | Etotal =946.694 grad(E)=104.529 E(BOND)=283.294 E(ANGL)=455.121 | | E(IMPR)=130.999 E(VDW )=18.391 E(CDIH)=23.764 E(NOE )=35.124 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1701.385 E(kin)=813.813 temperature=1014.943 | | Etotal =887.572 grad(E)=98.650 E(BOND)=274.625 E(ANGL)=420.256 | | E(IMPR)=124.580 E(VDW )=21.816 E(CDIH)=24.645 E(NOE )=21.649 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1731.746 E(kin)=809.524 temperature=1009.593 | | Etotal =922.222 grad(E)=102.478 E(BOND)=268.600 E(ANGL)=463.830 | | E(IMPR)=114.838 E(VDW )=22.770 E(CDIH)=38.823 E(NOE )=13.361 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1718.459 E(kin)=770.741 temperature=961.225 | | Etotal =947.719 grad(E)=104.029 E(BOND)=296.081 E(ANGL)=450.840 | | E(IMPR)=126.867 E(VDW )=23.086 E(CDIH)=38.078 E(NOE )=12.767 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1715.227 E(kin)=818.757 temperature=1021.109 | | Etotal =896.469 grad(E)=97.556 E(BOND)=309.794 E(ANGL)=409.176 | | E(IMPR)=106.582 E(VDW )=22.485 E(CDIH)=34.798 E(NOE )=13.634 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1703.232 E(kin)=711.227 temperature=887.003 | | Etotal =992.005 grad(E)=106.898 E(BOND)=342.870 E(ANGL)=455.002 | | E(IMPR)=133.223 E(VDW )=20.514 E(CDIH)=28.713 E(NOE )=11.682 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1695.361 E(kin)=819.619 temperature=1022.183 | | Etotal =875.742 grad(E)=98.703 E(BOND)=317.063 E(ANGL)=388.567 | | E(IMPR)=105.812 E(VDW )=18.406 E(CDIH)=25.581 E(NOE )=20.313 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1717.985 E(kin)=835.785 temperature=1042.345 | | Etotal =882.200 grad(E)=101.684 E(BOND)=282.496 E(ANGL)=396.115 | | E(IMPR)=126.559 E(VDW )=17.579 E(CDIH)=31.390 E(NOE )=28.061 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1709.301 E(kin)=845.533 temperature=1054.502 | | Etotal =863.768 grad(E)=97.344 E(BOND)=282.208 E(ANGL)=410.377 | | E(IMPR)=104.092 E(VDW )=18.913 E(CDIH)=29.968 E(NOE )=18.211 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1716.281 E(kin)=805.472 temperature=1004.541 | | Etotal =910.809 grad(E)=101.277 E(BOND)=324.354 E(ANGL)=409.445 | | E(IMPR)=107.225 E(VDW )=20.349 E(CDIH)=31.801 E(NOE )=17.634 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1697.167 E(kin)=791.291 temperature=986.854 | | Etotal =905.876 grad(E)=100.087 E(BOND)=301.146 E(ANGL)=412.979 | | E(IMPR)=131.503 E(VDW )=19.168 E(CDIH)=27.159 E(NOE )=13.921 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1712.150 E(kin)=802.380 temperature=1000.684 | | Etotal =909.770 grad(E)=99.329 E(BOND)=342.568 E(ANGL)=393.664 | | E(IMPR)=104.372 E(VDW )=17.617 E(CDIH)=31.329 E(NOE )=20.219 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1721.317 E(kin)=830.732 temperature=1036.043 | | Etotal =890.584 grad(E)=100.218 E(BOND)=306.820 E(ANGL)=424.258 | | E(IMPR)=98.701 E(VDW )=18.111 E(CDIH)=29.594 E(NOE )=13.100 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1716.631 E(kin)=777.522 temperature=969.682 | | Etotal =939.109 grad(E)=105.930 E(BOND)=302.435 E(ANGL)=462.319 | | E(IMPR)=113.432 E(VDW )=18.181 E(CDIH)=24.443 E(NOE )=18.299 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1717.854 E(kin)=748.976 temperature=934.082 | | Etotal =968.878 grad(E)=107.869 E(BOND)=253.917 E(ANGL)=490.287 | | E(IMPR)=148.350 E(VDW )=18.729 E(CDIH)=19.550 E(NOE )=38.045 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1716.282 E(kin)=811.415 temperature=1011.952 | | Etotal =904.867 grad(E)=100.111 E(BOND)=346.642 E(ANGL)=378.913 | | E(IMPR)=105.639 E(VDW )=17.783 E(CDIH)=28.157 E(NOE )=27.732 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1736.076 E(kin)=832.729 temperature=1038.534 | | Etotal =903.347 grad(E)=102.712 E(BOND)=288.492 E(ANGL)=429.279 | | E(IMPR)=123.587 E(VDW )=19.313 E(CDIH)=25.893 E(NOE )=16.783 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1732.510 E(kin)=774.744 temperature=966.218 | | Etotal =957.765 grad(E)=110.022 E(BOND)=310.920 E(ANGL)=457.617 | | E(IMPR)=127.075 E(VDW )=19.361 E(CDIH)=24.659 E(NOE )=18.134 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1738.355 E(kin)=776.539 temperature=968.457 | | Etotal =961.816 grad(E)=108.340 E(BOND)=312.781 E(ANGL)=471.102 | | E(IMPR)=113.472 E(VDW )=19.603 E(CDIH)=18.926 E(NOE )=25.931 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1724.781 E(kin)=760.082 temperature=947.932 | | Etotal =964.699 grad(E)=105.167 E(BOND)=357.800 E(ANGL)=428.702 | | E(IMPR)=119.344 E(VDW )=17.752 E(CDIH)=23.524 E(NOE )=17.576 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1708.298 E(kin)=836.984 temperature=1043.840 | | Etotal =871.314 grad(E)=99.096 E(BOND)=263.919 E(ANGL)=452.198 | | E(IMPR)=97.985 E(VDW )=17.108 E(CDIH)=23.141 E(NOE )=16.964 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1683.063 E(kin)=836.559 temperature=1043.310 | | Etotal =846.504 grad(E)=97.213 E(BOND)=305.627 E(ANGL)=404.540 | | E(IMPR)=78.396 E(VDW )=18.321 E(CDIH)=18.503 E(NOE )=21.117 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1694.446 E(kin)=818.128 temperature=1020.324 | | Etotal =876.318 grad(E)=100.720 E(BOND)=292.562 E(ANGL)=415.052 | | E(IMPR)=116.430 E(VDW )=17.661 E(CDIH)=17.917 E(NOE )=16.696 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1677.660 E(kin)=816.796 temperature=1018.662 | | Etotal =860.864 grad(E)=98.339 E(BOND)=308.273 E(ANGL)=395.383 | | E(IMPR)=94.846 E(VDW )=17.850 E(CDIH)=21.625 E(NOE )=22.887 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1704.830 E(kin)=736.904 temperature=919.026 | | Etotal =967.925 grad(E)=102.459 E(BOND)=341.790 E(ANGL)=448.598 | | E(IMPR)=116.546 E(VDW )=18.413 E(CDIH)=20.441 E(NOE )=22.138 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1699.143 E(kin)=774.285 temperature=965.645 | | Etotal =924.858 grad(E)=99.545 E(BOND)=315.091 E(ANGL)=456.908 | | E(IMPR)=93.819 E(VDW )=18.866 E(CDIH)=27.290 E(NOE )=12.884 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1701.571 E(kin)=835.455 temperature=1041.933 | | Etotal =866.116 grad(E)=96.488 E(BOND)=286.206 E(ANGL)=405.845 | | E(IMPR)=110.074 E(VDW )=18.714 E(CDIH)=28.752 E(NOE )=16.525 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1670.987 E(kin)=816.440 temperature=1018.219 | | Etotal =854.547 grad(E)=96.518 E(BOND)=281.853 E(ANGL)=401.715 | | E(IMPR)=118.169 E(VDW )=17.009 E(CDIH)=22.278 E(NOE )=13.523 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1676.859 E(kin)=815.195 temperature=1016.666 | | Etotal =861.664 grad(E)=98.526 E(BOND)=268.919 E(ANGL)=431.647 | | E(IMPR)=106.079 E(VDW )=16.894 E(CDIH)=21.104 E(NOE )=17.022 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1706.388 E(kin)=796.009 temperature=992.739 | | Etotal =910.379 grad(E)=99.629 E(BOND)=288.948 E(ANGL)=444.289 | | E(IMPR)=105.062 E(VDW )=17.870 E(CDIH)=24.799 E(NOE )=29.412 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1701.690 E(kin)=822.311 temperature=1025.541 | | Etotal =879.379 grad(E)=99.496 E(BOND)=322.235 E(ANGL)=398.758 | | E(IMPR)=99.041 E(VDW )=20.394 E(CDIH)=16.526 E(NOE )=22.425 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1709.102 E(kin)=800.079 temperature=997.814 | | Etotal =909.024 grad(E)=103.914 E(BOND)=282.513 E(ANGL)=460.486 | | E(IMPR)=108.276 E(VDW )=21.346 E(CDIH)=17.217 E(NOE )=19.185 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1721.595 E(kin)=778.224 temperature=970.558 | | Etotal =943.371 grad(E)=104.971 E(BOND)=314.773 E(ANGL)=431.187 | | E(IMPR)=127.342 E(VDW )=23.853 E(CDIH)=18.227 E(NOE )=27.989 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1709.656 E(kin)=812.372 temperature=1013.146 | | Etotal =897.284 grad(E)=101.435 E(BOND)=270.557 E(ANGL)=458.980 | | E(IMPR)=107.971 E(VDW )=24.347 E(CDIH)=14.200 E(NOE )=21.228 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1695.037 E(kin)=818.896 temperature=1021.282 | | Etotal =876.141 grad(E)=100.411 E(BOND)=286.932 E(ANGL)=413.129 | | E(IMPR)=119.140 E(VDW )=25.318 E(CDIH)=15.495 E(NOE )=16.128 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1703.273 E(kin)=774.623 temperature=966.067 | | Etotal =928.650 grad(E)=103.289 E(BOND)=322.637 E(ANGL)=408.466 | | E(IMPR)=134.843 E(VDW )=24.272 E(CDIH)=21.249 E(NOE )=17.181 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1722.697 E(kin)=858.008 temperature=1070.060 | | Etotal =864.689 grad(E)=96.674 E(BOND)=301.892 E(ANGL)=410.306 | | E(IMPR)=88.589 E(VDW )=24.081 E(CDIH)=27.465 E(NOE )=12.357 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1687.250 E(kin)=804.596 temperature=1003.447 | | Etotal =882.655 grad(E)=96.478 E(BOND)=310.418 E(ANGL)=407.564 | | E(IMPR)=104.224 E(VDW )=23.110 E(CDIH)=23.026 E(NOE )=14.313 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1704.878 E(kin)=773.627 temperature=964.825 | | Etotal =931.250 grad(E)=104.235 E(BOND)=320.530 E(ANGL)=435.568 | | E(IMPR)=114.473 E(VDW )=22.395 E(CDIH)=15.156 E(NOE )=23.128 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1705.921 E(kin)=827.261 temperature=1031.714 | | Etotal =878.659 grad(E)=100.077 E(BOND)=281.804 E(ANGL)=447.837 | | E(IMPR)=84.745 E(VDW )=21.982 E(CDIH)=15.550 E(NOE )=26.741 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1696.678 E(kin)=789.797 temperature=984.992 | | Etotal =906.880 grad(E)=98.110 E(BOND)=288.762 E(ANGL)=449.918 | | E(IMPR)=100.077 E(VDW )=21.851 E(CDIH)=15.677 E(NOE )=30.596 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1690.945 E(kin)=818.240 temperature=1020.463 | | Etotal =872.705 grad(E)=98.256 E(BOND)=327.853 E(ANGL)=396.400 | | E(IMPR)=86.773 E(VDW )=22.070 E(CDIH)=15.615 E(NOE )=23.995 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1696.117 E(kin)=805.209 temperature=1004.213 | | Etotal =890.908 grad(E)=99.298 E(BOND)=294.396 E(ANGL)=413.125 | | E(IMPR)=116.488 E(VDW )=19.927 E(CDIH)=24.085 E(NOE )=22.887 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1725.088 E(kin)=828.203 temperature=1032.889 | | Etotal =896.886 grad(E)=104.520 E(BOND)=280.866 E(ANGL)=429.490 | | E(IMPR)=117.874 E(VDW )=18.485 E(CDIH)=20.663 E(NOE )=29.507 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1708.539 E(kin)=858.648 temperature=1070.859 | | Etotal =849.891 grad(E)=97.799 E(BOND)=272.841 E(ANGL)=408.293 | | E(IMPR)=115.262 E(VDW )=17.487 E(CDIH)=20.151 E(NOE )=15.857 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1721.276 E(kin)=741.759 temperature=925.081 | | Etotal =979.517 grad(E)=106.554 E(BOND)=286.549 E(ANGL)=501.606 | | E(IMPR)=127.160 E(VDW )=16.667 E(CDIH)=29.392 E(NOE )=18.143 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1731.089 E(kin)=790.286 temperature=985.601 | | Etotal =940.803 grad(E)=102.070 E(BOND)=319.967 E(ANGL)=444.102 | | E(IMPR)=112.547 E(VDW )=17.150 E(CDIH)=19.470 E(NOE )=27.567 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1681.357 E(kin)=853.688 temperature=1064.672 | | Etotal =827.670 grad(E)=93.950 E(BOND)=269.852 E(ANGL)=388.510 | | E(IMPR)=115.975 E(VDW )=17.829 E(CDIH)=16.606 E(NOE )=18.897 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1699.707 E(kin)=806.445 temperature=1005.753 | | Etotal =893.262 grad(E)=102.575 E(BOND)=316.945 E(ANGL)=401.339 | | E(IMPR)=107.687 E(VDW )=18.977 E(CDIH)=28.581 E(NOE )=19.733 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1715.466 E(kin)=829.607 temperature=1034.640 | | Etotal =885.859 grad(E)=98.507 E(BOND)=261.282 E(ANGL)=437.075 | | E(IMPR)=120.657 E(VDW )=17.611 E(CDIH)=23.140 E(NOE )=26.094 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1710.111 E(kin)=829.963 temperature=1035.084 | | Etotal =880.148 grad(E)=95.300 E(BOND)=283.321 E(ANGL)=413.627 | | E(IMPR)=116.670 E(VDW )=16.889 E(CDIH)=25.483 E(NOE )=24.158 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2594.293 E(kin)=762.518 temperature=950.971 | | Etotal =1831.775 grad(E)=116.007 E(BOND)=286.750 E(ANGL)=482.635 | | E(IMPR)=122.008 E(VDW )=11.574 E(CDIH)=903.142 E(NOE )=25.665 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1573.205 E(kin)=784.199 temperature=978.010 | | Etotal =789.006 grad(E)=87.667 E(BOND)=223.618 E(ANGL)=358.999 | | E(IMPR)=91.080 E(VDW )=9.218 E(CDIH)=58.549 E(NOE )=47.542 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02948 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1576.189 E(kin)=784.199 temperature=978.010 | | Etotal =791.990 grad(E)=87.669 E(BOND)=223.618 E(ANGL)=358.999 | | E(IMPR)=91.080 E(VDW )=12.202 E(CDIH)=58.549 E(NOE )=47.542 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1559.307 E(kin)=718.202 temperature=895.702 | | Etotal =841.105 grad(E)=86.161 E(BOND)=253.449 E(ANGL)=363.788 | | E(IMPR)=85.887 E(VDW )=21.443 E(CDIH)=29.070 E(NOE )=87.467 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995225 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1566.838 E(kin)=718.202 temperature=895.702 | | Etotal =848.636 grad(E)=86.163 E(BOND)=253.449 E(ANGL)=363.788 | | E(IMPR)=85.887 E(VDW )=28.974 E(CDIH)=29.070 E(NOE )=87.467 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1428.909 E(kin)=635.363 temperature=792.389 | | Etotal =793.547 grad(E)=81.355 E(BOND)=228.511 E(ANGL)=367.384 | | E(IMPR)=85.821 E(VDW )=14.079 E(CDIH)=54.321 E(NOE )=43.430 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.932223 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1433.292 E(kin)=635.363 temperature=792.389 | | Etotal =797.930 grad(E)=81.360 E(BOND)=228.511 E(ANGL)=367.384 | | E(IMPR)=85.821 E(VDW )=18.462 E(CDIH)=54.321 E(NOE )=43.430 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1386.162 E(kin)=612.985 temperature=764.481 | | Etotal =773.177 grad(E)=83.377 E(BOND)=230.016 E(ANGL)=361.916 | | E(IMPR)=87.278 E(VDW )=15.875 E(CDIH)=33.983 E(NOE )=44.110 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.955602 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1391.002 E(kin)=612.985 temperature=764.481 | | Etotal =778.016 grad(E)=83.381 E(BOND)=230.016 E(ANGL)=361.916 | | E(IMPR)=87.278 E(VDW )=20.714 E(CDIH)=33.983 E(NOE )=44.110 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1326.698 E(kin)=595.402 temperature=742.553 | | Etotal =731.296 grad(E)=79.417 E(BOND)=216.590 E(ANGL)=324.185 | | E(IMPR)=68.769 E(VDW )=21.055 E(CDIH)=51.054 E(NOE )=49.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990071 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1333.153 E(kin)=595.402 temperature=742.553 | | Etotal =737.751 grad(E)=79.420 E(BOND)=216.590 E(ANGL)=324.185 | | E(IMPR)=68.769 E(VDW )=27.511 E(CDIH)=51.054 E(NOE )=49.641 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1281.279 E(kin)=578.192 temperature=721.089 | | Etotal =703.087 grad(E)=77.340 E(BOND)=210.351 E(ANGL)=309.335 | | E(IMPR)=76.898 E(VDW )=20.175 E(CDIH)=30.747 E(NOE )=55.581 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03013 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1287.140 E(kin)=578.192 temperature=721.089 | | Etotal =708.948 grad(E)=77.346 E(BOND)=210.351 E(ANGL)=309.335 | | E(IMPR)=76.898 E(VDW )=26.036 E(CDIH)=30.747 E(NOE )=55.581 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1186.557 E(kin)=499.766 temperature=623.281 | | Etotal =686.791 grad(E)=78.686 E(BOND)=219.398 E(ANGL)=278.905 | | E(IMPR)=84.198 E(VDW )=23.462 E(CDIH)=26.138 E(NOE )=54.689 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958893 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1193.428 E(kin)=499.766 temperature=623.281 | | Etotal =693.662 grad(E)=78.691 E(BOND)=219.398 E(ANGL)=278.905 | | E(IMPR)=84.198 E(VDW )=30.334 E(CDIH)=26.138 E(NOE )=54.689 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1095.822 E(kin)=470.338 temperature=586.580 | | Etotal =625.484 grad(E)=75.816 E(BOND)=158.989 E(ANGL)=283.534 | | E(IMPR)=69.267 E(VDW )=22.352 E(CDIH)=30.581 E(NOE )=60.762 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977633 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1101.772 E(kin)=470.338 temperature=586.580 | | Etotal =631.434 grad(E)=75.823 E(BOND)=158.989 E(ANGL)=283.534 | | E(IMPR)=69.267 E(VDW )=28.302 E(CDIH)=30.581 E(NOE )=60.762 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1024.299 E(kin)=427.461 temperature=533.105 | | Etotal =596.839 grad(E)=76.776 E(BOND)=175.793 E(ANGL)=258.373 | | E(IMPR)=59.460 E(VDW )=25.657 E(CDIH)=14.183 E(NOE )=63.373 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969283 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1030.430 E(kin)=427.461 temperature=533.105 | | Etotal =602.969 grad(E)=76.780 E(BOND)=175.793 E(ANGL)=258.373 | | E(IMPR)=59.460 E(VDW )=31.787 E(CDIH)=14.183 E(NOE )=63.373 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=912.541 E(kin)=396.260 temperature=494.193 | | Etotal =516.282 grad(E)=68.207 E(BOND)=153.706 E(ANGL)=219.851 | | E(IMPR)=43.587 E(VDW )=33.247 E(CDIH)=17.103 E(NOE )=48.787 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988387 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=920.968 E(kin)=396.260 temperature=494.193 | | Etotal =524.708 grad(E)=68.237 E(BOND)=153.706 E(ANGL)=219.851 | | E(IMPR)=43.587 E(VDW )=41.674 E(CDIH)=17.103 E(NOE )=48.787 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=849.821 E(kin)=365.858 temperature=456.278 | | Etotal =483.963 grad(E)=65.649 E(BOND)=122.553 E(ANGL)=204.782 | | E(IMPR)=51.946 E(VDW )=26.366 E(CDIH)=6.355 E(NOE )=71.960 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01395 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=855.165 E(kin)=365.858 temperature=456.278 | | Etotal =489.307 grad(E)=65.648 E(BOND)=122.553 E(ANGL)=204.782 | | E(IMPR)=51.946 E(VDW )=31.710 E(CDIH)=6.355 E(NOE )=71.960 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=762.857 E(kin)=303.944 temperature=379.062 | | Etotal =458.913 grad(E)=64.063 E(BOND)=130.121 E(ANGL)=189.570 | | E(IMPR)=46.421 E(VDW )=21.605 E(CDIH)=12.604 E(NOE )=58.592 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.947656 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=766.527 E(kin)=303.944 temperature=379.062 | | Etotal =462.583 grad(E)=64.063 E(BOND)=130.121 E(ANGL)=189.570 | | E(IMPR)=46.421 E(VDW )=25.275 E(CDIH)=12.604 E(NOE )=58.592 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=685.887 E(kin)=271.438 temperature=338.522 | | Etotal =414.449 grad(E)=61.882 E(BOND)=109.061 E(ANGL)=148.358 | | E(IMPR)=48.152 E(VDW )=26.299 E(CDIH)=13.598 E(NOE )=68.981 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967206 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=689.961 E(kin)=271.438 temperature=338.522 | | Etotal =418.523 grad(E)=61.900 E(BOND)=109.061 E(ANGL)=148.358 | | E(IMPR)=48.152 E(VDW )=30.373 E(CDIH)=13.598 E(NOE )=68.981 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=610.317 E(kin)=224.751 temperature=280.297 | | Etotal =385.566 grad(E)=57.952 E(BOND)=103.777 E(ANGL)=149.741 | | E(IMPR)=35.951 E(VDW )=22.205 E(CDIH)=18.798 E(NOE )=55.095 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.934324 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=612.966 E(kin)=224.751 temperature=280.297 | | Etotal =388.215 grad(E)=57.948 E(BOND)=103.777 E(ANGL)=149.741 | | E(IMPR)=35.951 E(VDW )=24.854 E(CDIH)=18.798 E(NOE )=55.095 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=518.869 E(kin)=194.722 temperature=242.846 | | Etotal =324.148 grad(E)=54.915 E(BOND)=76.747 E(ANGL)=122.234 | | E(IMPR)=33.887 E(VDW )=17.172 E(CDIH)=26.688 E(NOE )=47.420 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971385 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=519.846 E(kin)=194.722 temperature=242.846 | | Etotal =325.124 grad(E)=54.947 E(BOND)=76.747 E(ANGL)=122.234 | | E(IMPR)=33.887 E(VDW )=18.148 E(CDIH)=26.688 E(NOE )=47.420 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=428.877 E(kin)=164.908 temperature=205.664 | | Etotal =263.969 grad(E)=44.527 E(BOND)=58.416 E(ANGL)=95.642 | | E(IMPR)=24.572 E(VDW )=13.601 E(CDIH)=11.527 E(NOE )=60.211 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02832 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=429.883 E(kin)=164.908 temperature=205.664 | | Etotal =264.975 grad(E)=44.537 E(BOND)=58.416 E(ANGL)=95.642 | | E(IMPR)=24.572 E(VDW )=14.607 E(CDIH)=11.527 E(NOE )=60.211 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=345.685 E(kin)=123.136 temperature=153.568 | | Etotal =222.550 grad(E)=40.265 E(BOND)=42.777 E(ANGL)=74.157 | | E(IMPR)=22.666 E(VDW )=8.058 E(CDIH)=10.226 E(NOE )=64.666 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02379 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=344.517 E(kin)=123.136 temperature=153.568 | | Etotal =221.381 grad(E)=40.257 E(BOND)=42.777 E(ANGL)=74.157 | | E(IMPR)=22.666 E(VDW )=6.890 E(CDIH)=10.226 E(NOE )=64.666 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=259.720 E(kin)=77.734 temperature=96.946 | | Etotal =181.986 grad(E)=34.827 E(BOND)=33.575 E(ANGL)=58.964 | | E(IMPR)=16.544 E(VDW )=3.471 E(CDIH)=13.937 E(NOE )=55.494 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969460 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =130.152 grad(E)=3.126 E(BOND)=6.522 E(ANGL)=21.633 | | E(IMPR)=3.845 E(VDW )=29.286 E(CDIH)=13.391 E(NOE )=55.475 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =124.384 grad(E)=2.220 E(BOND)=5.479 E(ANGL)=22.072 | | E(IMPR)=3.755 E(VDW )=24.903 E(CDIH)=12.769 E(NOE )=55.406 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =122.650 grad(E)=1.585 E(BOND)=4.949 E(ANGL)=22.739 | | E(IMPR)=3.019 E(VDW )=23.797 E(CDIH)=12.232 E(NOE )=55.915 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =120.841 grad(E)=1.088 E(BOND)=4.520 E(ANGL)=22.884 | | E(IMPR)=3.089 E(VDW )=22.185 E(CDIH)=11.602 E(NOE )=56.560 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =119.275 grad(E)=1.336 E(BOND)=4.250 E(ANGL)=21.874 | | E(IMPR)=2.945 E(VDW )=21.484 E(CDIH)=11.224 E(NOE )=57.499 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =117.618 grad(E)=0.894 E(BOND)=4.436 E(ANGL)=21.230 | | E(IMPR)=3.087 E(VDW )=20.730 E(CDIH)=11.183 E(NOE )=56.951 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =116.360 grad(E)=1.100 E(BOND)=4.130 E(ANGL)=20.234 | | E(IMPR)=3.079 E(VDW )=20.140 E(CDIH)=11.648 E(NOE )=57.130 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.524 grad(E)=0.986 E(BOND)=4.028 E(ANGL)=20.400 | | E(IMPR)=3.012 E(VDW )=19.074 E(CDIH)=11.843 E(NOE )=57.167 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =114.896 grad(E)=0.926 E(BOND)=3.894 E(ANGL)=20.377 | | E(IMPR)=2.883 E(VDW )=18.864 E(CDIH)=11.799 E(NOE )=57.078 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =114.109 grad(E)=0.959 E(BOND)=3.697 E(ANGL)=20.476 | | E(IMPR)=3.095 E(VDW )=18.564 E(CDIH)=11.242 E(NOE )=57.035 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =113.555 grad(E)=0.816 E(BOND)=3.586 E(ANGL)=20.295 | | E(IMPR)=2.962 E(VDW )=18.490 E(CDIH)=11.319 E(NOE )=56.903 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =112.966 grad(E)=0.624 E(BOND)=3.539 E(ANGL)=20.113 | | E(IMPR)=3.031 E(VDW )=18.375 E(CDIH)=11.625 E(NOE )=56.283 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =112.429 grad(E)=0.864 E(BOND)=3.818 E(ANGL)=20.402 | | E(IMPR)=2.984 E(VDW )=17.915 E(CDIH)=11.544 E(NOE )=55.766 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =111.950 grad(E)=0.689 E(BOND)=3.869 E(ANGL)=20.857 | | E(IMPR)=2.997 E(VDW )=17.134 E(CDIH)=11.559 E(NOE )=55.534 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =111.614 grad(E)=0.629 E(BOND)=3.852 E(ANGL)=20.652 | | E(IMPR)=2.965 E(VDW )=16.842 E(CDIH)=11.612 E(NOE )=55.690 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =111.348 grad(E)=0.529 E(BOND)=3.656 E(ANGL)=20.299 | | E(IMPR)=2.951 E(VDW )=17.092 E(CDIH)=11.327 E(NOE )=56.023 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =111.135 grad(E)=0.557 E(BOND)=3.538 E(ANGL)=20.220 | | E(IMPR)=2.893 E(VDW )=17.023 E(CDIH)=11.201 E(NOE )=56.260 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =110.943 grad(E)=0.406 E(BOND)=3.542 E(ANGL)=20.073 | | E(IMPR)=2.828 E(VDW )=16.963 E(CDIH)=11.344 E(NOE )=56.193 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =110.711 grad(E)=0.475 E(BOND)=3.647 E(ANGL)=20.120 | | E(IMPR)=2.816 E(VDW )=16.661 E(CDIH)=11.456 E(NOE )=56.011 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =110.519 grad(E)=0.472 E(BOND)=3.570 E(ANGL)=20.046 | | E(IMPR)=2.769 E(VDW )=16.455 E(CDIH)=11.582 E(NOE )=56.097 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =110.410 grad(E)=0.412 E(BOND)=3.614 E(ANGL)=19.942 | | E(IMPR)=2.815 E(VDW )=16.345 E(CDIH)=11.658 E(NOE )=56.034 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.238 grad(E)=0.768 E(BOND)=3.638 E(ANGL)=19.784 | | E(IMPR)=2.823 E(VDW )=16.159 E(CDIH)=11.851 E(NOE )=55.984 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =110.111 grad(E)=0.351 E(BOND)=3.645 E(ANGL)=19.899 | | E(IMPR)=2.800 E(VDW )=16.005 E(CDIH)=11.921 E(NOE )=55.842 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =109.946 grad(E)=0.455 E(BOND)=3.673 E(ANGL)=20.042 | | E(IMPR)=2.762 E(VDW )=16.028 E(CDIH)=11.845 E(NOE )=55.597 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =109.765 grad(E)=0.409 E(BOND)=3.704 E(ANGL)=20.061 | | E(IMPR)=2.822 E(VDW )=15.975 E(CDIH)=11.730 E(NOE )=55.473 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0003 ----------------------- | Etotal =109.546 grad(E)=0.609 E(BOND)=3.645 E(ANGL)=19.883 | | E(IMPR)=2.892 E(VDW )=15.654 E(CDIH)=11.799 E(NOE )=55.674 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =109.383 grad(E)=0.465 E(BOND)=3.686 E(ANGL)=19.934 | | E(IMPR)=2.887 E(VDW )=15.613 E(CDIH)=11.813 E(NOE )=55.450 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =109.232 grad(E)=0.436 E(BOND)=3.695 E(ANGL)=19.969 | | E(IMPR)=2.900 E(VDW )=15.461 E(CDIH)=11.804 E(NOE )=55.403 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =109.047 grad(E)=0.497 E(BOND)=3.541 E(ANGL)=19.981 | | E(IMPR)=2.887 E(VDW )=15.133 E(CDIH)=11.876 E(NOE )=55.629 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =108.843 grad(E)=0.308 E(BOND)=3.606 E(ANGL)=19.967 | | E(IMPR)=2.882 E(VDW )=15.011 E(CDIH)=11.873 E(NOE )=55.505 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =108.769 grad(E)=0.247 E(BOND)=3.649 E(ANGL)=19.907 | | E(IMPR)=2.884 E(VDW )=14.996 E(CDIH)=11.859 E(NOE )=55.473 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =108.698 grad(E)=0.278 E(BOND)=3.599 E(ANGL)=19.793 | | E(IMPR)=2.883 E(VDW )=15.093 E(CDIH)=11.938 E(NOE )=55.392 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =108.629 grad(E)=0.335 E(BOND)=3.560 E(ANGL)=19.663 | | E(IMPR)=2.892 E(VDW )=15.000 E(CDIH)=12.018 E(NOE )=55.495 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =108.536 grad(E)=0.260 E(BOND)=3.524 E(ANGL)=19.670 | | E(IMPR)=2.854 E(VDW )=14.820 E(CDIH)=12.148 E(NOE )=55.521 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0001 ----------------------- | Etotal =108.449 grad(E)=0.297 E(BOND)=3.561 E(ANGL)=19.694 | | E(IMPR)=2.838 E(VDW )=14.704 E(CDIH)=12.304 E(NOE )=55.348 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =108.360 grad(E)=0.354 E(BOND)=3.607 E(ANGL)=19.603 | | E(IMPR)=2.827 E(VDW )=14.673 E(CDIH)=12.495 E(NOE )=55.156 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =108.288 grad(E)=0.306 E(BOND)=3.601 E(ANGL)=19.540 | | E(IMPR)=2.836 E(VDW )=14.716 E(CDIH)=12.543 E(NOE )=55.052 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =108.195 grad(E)=0.273 E(BOND)=3.624 E(ANGL)=19.568 | | E(IMPR)=2.819 E(VDW )=14.635 E(CDIH)=12.491 E(NOE )=55.059 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =108.129 grad(E)=0.265 E(BOND)=3.614 E(ANGL)=19.663 | | E(IMPR)=2.847 E(VDW )=14.461 E(CDIH)=12.602 E(NOE )=54.941 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =108.060 grad(E)=0.264 E(BOND)=3.623 E(ANGL)=19.791 | | E(IMPR)=2.848 E(VDW )=14.396 E(CDIH)=12.541 E(NOE )=54.861 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.053 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.053 E(NOE)= 40.132 NOEPRI: RMS diff. = 0.081, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.081, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.813400E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -52.980 Energy= 0.015 C= 1.000 Equil= -70.065 Delta= -7.085 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.044 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.718 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.929 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.92860 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.364972E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.512 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.511830 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.362 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.361631 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_79.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_79.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 80.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.131731324E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.15922 -0.05366 0.29879 ang. mom. [amu A/ps] : -2819.08731 685.84085 -88375.07267 kin. ener. [Kcal/mol] : 3.77744 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1527.651 E(kin)=748.123 temperature=933.017 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1936.280 E(kin)=777.500 temperature=969.655 | | Etotal =1158.780 grad(E)=57.001 E(BOND)=202.193 E(ANGL)=390.344 | | E(IMPR)=102.728 E(VDW )=11.294 E(CDIH)=133.894 E(NOE )=318.327 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1871.178 E(kin)=803.836 temperature=1002.500 | | Etotal =1067.341 grad(E)=56.215 E(BOND)=236.136 E(ANGL)=348.916 | | E(IMPR)=93.553 E(VDW )=14.127 E(CDIH)=89.547 E(NOE )=285.062 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1787.913 E(kin)=831.041 temperature=1036.428 | | Etotal =956.872 grad(E)=55.720 E(BOND)=200.798 E(ANGL)=314.133 | | E(IMPR)=91.910 E(VDW )=17.132 E(CDIH)=73.772 E(NOE )=259.129 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1775.331 E(kin)=812.729 temperature=1013.590 | | Etotal =962.603 grad(E)=55.550 E(BOND)=194.371 E(ANGL)=335.409 | | E(IMPR)=93.079 E(VDW )=17.250 E(CDIH)=73.858 E(NOE )=248.636 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1746.481 E(kin)=827.779 temperature=1032.360 | | Etotal =918.702 grad(E)=51.935 E(BOND)=204.073 E(ANGL)=312.204 | | E(IMPR)=84.067 E(VDW )=16.917 E(CDIH)=70.818 E(NOE )=230.623 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1722.233 E(kin)=833.399 temperature=1039.369 | | Etotal =888.833 grad(E)=51.263 E(BOND)=175.960 E(ANGL)=332.255 | | E(IMPR)=84.962 E(VDW )=20.916 E(CDIH)=93.983 E(NOE )=180.757 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1641.980 E(kin)=825.952 temperature=1030.082 | | Etotal =816.028 grad(E)=51.282 E(BOND)=187.072 E(ANGL)=294.170 | | E(IMPR)=80.203 E(VDW )=22.279 E(CDIH)=95.634 E(NOE )=136.670 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1582.042 E(kin)=790.905 temperature=986.373 | | Etotal =791.137 grad(E)=52.277 E(BOND)=209.022 E(ANGL)=287.841 | | E(IMPR)=94.949 E(VDW )=21.796 E(CDIH)=52.569 E(NOE )=124.959 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1528.742 E(kin)=819.250 temperature=1021.723 | | Etotal =709.492 grad(E)=48.923 E(BOND)=154.306 E(ANGL)=347.205 | | E(IMPR)=78.317 E(VDW )=20.616 E(CDIH)=47.871 E(NOE )=61.176 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1554.168 E(kin)=856.658 temperature=1068.376 | | Etotal =697.510 grad(E)=51.333 E(BOND)=163.229 E(ANGL)=318.487 | | E(IMPR)=98.701 E(VDW )=18.763 E(CDIH)=37.879 E(NOE )=60.450 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1543.774 E(kin)=796.364 temperature=993.181 | | Etotal =747.410 grad(E)=51.881 E(BOND)=179.451 E(ANGL)=336.396 | | E(IMPR)=120.364 E(VDW )=19.094 E(CDIH)=44.667 E(NOE )=47.437 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1505.472 E(kin)=785.073 temperature=979.099 | | Etotal =720.399 grad(E)=52.295 E(BOND)=177.735 E(ANGL)=321.741 | | E(IMPR)=95.680 E(VDW )=22.611 E(CDIH)=56.058 E(NOE )=46.574 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1497.800 E(kin)=800.346 temperature=998.147 | | Etotal =697.454 grad(E)=52.150 E(BOND)=184.909 E(ANGL)=341.002 | | E(IMPR)=58.332 E(VDW )=26.006 E(CDIH)=48.324 E(NOE )=38.882 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1470.507 E(kin)=776.476 temperature=968.377 | | Etotal =694.031 grad(E)=51.314 E(BOND)=168.248 E(ANGL)=342.921 | | E(IMPR)=97.188 E(VDW )=26.373 E(CDIH)=47.660 E(NOE )=11.641 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1551.197 E(kin)=792.423 temperature=988.267 | | Etotal =758.774 grad(E)=53.208 E(BOND)=185.538 E(ANGL)=341.772 | | E(IMPR)=113.536 E(VDW )=27.560 E(CDIH)=57.840 E(NOE )=32.528 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1475.430 E(kin)=774.886 temperature=966.394 | | Etotal =700.545 grad(E)=52.736 E(BOND)=195.739 E(ANGL)=326.256 | | E(IMPR)=67.255 E(VDW )=24.893 E(CDIH)=62.597 E(NOE )=23.804 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1544.446 E(kin)=775.107 temperature=966.670 | | Etotal =769.340 grad(E)=53.471 E(BOND)=181.655 E(ANGL)=360.219 | | E(IMPR)=91.095 E(VDW )=22.012 E(CDIH)=95.045 E(NOE )=19.314 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1540.578 E(kin)=825.232 temperature=1029.184 | | Etotal =715.346 grad(E)=52.937 E(BOND)=177.255 E(ANGL)=342.288 | | E(IMPR)=95.588 E(VDW )=21.071 E(CDIH)=66.679 E(NOE )=12.465 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1556.937 E(kin)=805.902 temperature=1005.076 | | Etotal =751.035 grad(E)=55.502 E(BOND)=210.508 E(ANGL)=337.589 | | E(IMPR)=74.237 E(VDW )=21.315 E(CDIH)=65.390 E(NOE )=41.998 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1559.214 E(kin)=772.469 temperature=963.380 | | Etotal =786.746 grad(E)=54.990 E(BOND)=196.006 E(ANGL)=343.542 | | E(IMPR)=125.596 E(VDW )=26.146 E(CDIH)=73.166 E(NOE )=22.290 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1565.116 E(kin)=818.285 temperature=1020.520 | | Etotal =746.831 grad(E)=52.503 E(BOND)=174.055 E(ANGL)=360.514 | | E(IMPR)=92.470 E(VDW )=29.043 E(CDIH)=77.521 E(NOE )=13.227 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1576.353 E(kin)=785.546 temperature=979.690 | | Etotal =790.807 grad(E)=55.846 E(BOND)=191.712 E(ANGL)=411.947 | | E(IMPR)=83.981 E(VDW )=31.782 E(CDIH)=59.009 E(NOE )=12.376 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1609.170 E(kin)=800.428 temperature=998.249 | | Etotal =808.742 grad(E)=56.011 E(BOND)=190.107 E(ANGL)=398.789 | | E(IMPR)=101.620 E(VDW )=31.867 E(CDIH)=64.052 E(NOE )=22.306 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1622.411 E(kin)=821.351 temperature=1024.344 | | Etotal =801.060 grad(E)=54.281 E(BOND)=193.679 E(ANGL)=364.494 | | E(IMPR)=126.719 E(VDW )=32.012 E(CDIH)=68.674 E(NOE )=15.483 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1597.842 E(kin)=820.361 temperature=1023.109 | | Etotal =777.481 grad(E)=56.064 E(BOND)=206.128 E(ANGL)=339.064 | | E(IMPR)=110.910 E(VDW )=32.942 E(CDIH)=45.344 E(NOE )=43.093 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1636.720 E(kin)=838.004 temperature=1045.113 | | Etotal =798.715 grad(E)=55.137 E(BOND)=194.269 E(ANGL)=361.053 | | E(IMPR)=109.304 E(VDW )=30.892 E(CDIH)=67.872 E(NOE )=35.325 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1598.570 E(kin)=763.167 temperature=951.779 | | Etotal =835.403 grad(E)=57.111 E(BOND)=200.930 E(ANGL)=429.997 | | E(IMPR)=105.312 E(VDW )=27.523 E(CDIH)=49.323 E(NOE )=22.317 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1607.855 E(kin)=809.180 temperature=1009.165 | | Etotal =798.675 grad(E)=53.835 E(BOND)=197.955 E(ANGL)=357.455 | | E(IMPR)=110.755 E(VDW )=22.397 E(CDIH)=51.550 E(NOE )=58.564 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1519.684 E(kin)=774.875 temperature=966.382 | | Etotal =744.809 grad(E)=55.351 E(BOND)=216.599 E(ANGL)=347.083 | | E(IMPR)=99.211 E(VDW )=21.210 E(CDIH)=35.799 E(NOE )=24.907 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1566.217 E(kin)=801.371 temperature=999.426 | | Etotal =764.846 grad(E)=56.061 E(BOND)=201.128 E(ANGL)=350.475 | | E(IMPR)=114.065 E(VDW )=19.075 E(CDIH)=44.959 E(NOE )=35.144 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1533.347 E(kin)=822.267 temperature=1025.486 | | Etotal =711.080 grad(E)=54.593 E(BOND)=203.853 E(ANGL)=349.773 | | E(IMPR)=83.554 E(VDW )=20.630 E(CDIH)=34.258 E(NOE )=19.013 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1567.621 E(kin)=808.162 temperature=1007.894 | | Etotal =759.459 grad(E)=54.045 E(BOND)=189.368 E(ANGL)=390.098 | | E(IMPR)=93.124 E(VDW )=23.582 E(CDIH)=48.911 E(NOE )=14.376 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1530.487 E(kin)=792.138 temperature=987.910 | | Etotal =738.350 grad(E)=55.258 E(BOND)=194.401 E(ANGL)=349.640 | | E(IMPR)=96.394 E(VDW )=21.892 E(CDIH)=53.729 E(NOE )=22.293 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1604.474 E(kin)=833.128 temperature=1039.031 | | Etotal =771.346 grad(E)=56.810 E(BOND)=201.589 E(ANGL)=378.024 | | E(IMPR)=78.231 E(VDW )=23.371 E(CDIH)=57.439 E(NOE )=32.692 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1608.350 E(kin)=811.150 temperature=1011.621 | | Etotal =797.200 grad(E)=55.801 E(BOND)=182.744 E(ANGL)=405.369 | | E(IMPR)=93.389 E(VDW )=24.285 E(CDIH)=65.126 E(NOE )=26.287 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1631.911 E(kin)=796.865 temperature=993.806 | | Etotal =835.046 grad(E)=57.233 E(BOND)=203.141 E(ANGL)=432.297 | | E(IMPR)=78.272 E(VDW )=24.073 E(CDIH)=65.626 E(NOE )=31.636 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1641.665 E(kin)=805.519 temperature=1004.599 | | Etotal =836.145 grad(E)=56.400 E(BOND)=226.125 E(ANGL)=417.366 | | E(IMPR)=66.301 E(VDW )=22.970 E(CDIH)=62.778 E(NOE )=40.605 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1654.978 E(kin)=815.939 temperature=1017.595 | | Etotal =839.039 grad(E)=59.205 E(BOND)=233.948 E(ANGL)=368.734 | | E(IMPR)=113.509 E(VDW )=26.459 E(CDIH)=66.654 E(NOE )=29.735 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1627.485 E(kin)=823.351 temperature=1026.838 | | Etotal =804.134 grad(E)=57.388 E(BOND)=219.245 E(ANGL)=365.397 | | E(IMPR)=102.893 E(VDW )=26.042 E(CDIH)=67.357 E(NOE )=23.200 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1663.153 E(kin)=785.835 temperature=980.050 | | Etotal =877.318 grad(E)=58.179 E(BOND)=240.977 E(ANGL)=401.590 | | E(IMPR)=114.533 E(VDW )=29.635 E(CDIH)=54.286 E(NOE )=36.297 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1658.524 E(kin)=825.619 temperature=1029.667 | | Etotal =832.905 grad(E)=57.970 E(BOND)=230.755 E(ANGL)=396.428 | | E(IMPR)=95.938 E(VDW )=33.847 E(CDIH)=47.085 E(NOE )=28.851 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1660.792 E(kin)=807.673 temperature=1007.285 | | Etotal =853.119 grad(E)=59.777 E(BOND)=229.499 E(ANGL)=383.445 | | E(IMPR)=105.198 E(VDW )=39.445 E(CDIH)=65.254 E(NOE )=30.277 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1627.098 E(kin)=836.752 temperature=1043.551 | | Etotal =790.346 grad(E)=54.951 E(BOND)=201.341 E(ANGL)=393.055 | | E(IMPR)=82.680 E(VDW )=41.779 E(CDIH)=48.097 E(NOE )=23.393 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1646.576 E(kin)=811.705 temperature=1012.313 | | Etotal =834.871 grad(E)=58.488 E(BOND)=226.886 E(ANGL)=412.851 | | E(IMPR)=104.604 E(VDW )=40.793 E(CDIH)=42.657 E(NOE )=7.082 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1622.071 E(kin)=799.364 temperature=996.923 | | Etotal =822.707 grad(E)=60.323 E(BOND)=240.778 E(ANGL)=363.681 | | E(IMPR)=94.615 E(VDW )=39.183 E(CDIH)=50.642 E(NOE )=33.808 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1596.150 E(kin)=818.729 temperature=1021.074 | | Etotal =777.421 grad(E)=56.355 E(BOND)=209.855 E(ANGL)=381.593 | | E(IMPR)=78.510 E(VDW )=36.448 E(CDIH)=50.415 E(NOE )=20.599 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1605.955 E(kin)=770.482 temperature=960.903 | | Etotal =835.472 grad(E)=60.939 E(BOND)=239.212 E(ANGL)=391.451 | | E(IMPR)=81.424 E(VDW )=36.254 E(CDIH)=57.124 E(NOE )=30.006 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1614.031 E(kin)=819.034 temperature=1021.454 | | Etotal =794.997 grad(E)=58.824 E(BOND)=212.202 E(ANGL)=409.472 | | E(IMPR)=65.610 E(VDW )=34.024 E(CDIH)=51.132 E(NOE )=22.557 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1615.160 E(kin)=789.981 temperature=985.221 | | Etotal =825.179 grad(E)=59.788 E(BOND)=219.484 E(ANGL)=388.988 | | E(IMPR)=110.433 E(VDW )=33.416 E(CDIH)=52.267 E(NOE )=20.591 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1618.094 E(kin)=851.444 temperature=1061.874 | | Etotal =766.651 grad(E)=55.157 E(BOND)=185.749 E(ANGL)=380.864 | | E(IMPR)=92.324 E(VDW )=32.971 E(CDIH)=53.011 E(NOE )=21.732 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1639.234 E(kin)=811.391 temperature=1011.923 | | Etotal =827.843 grad(E)=60.640 E(BOND)=228.056 E(ANGL)=399.129 | | E(IMPR)=87.456 E(VDW )=30.823 E(CDIH)=56.703 E(NOE )=25.676 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1604.938 E(kin)=784.520 temperature=978.410 | | Etotal =820.419 grad(E)=59.987 E(BOND)=243.906 E(ANGL)=364.886 | | E(IMPR)=76.530 E(VDW )=31.820 E(CDIH)=59.848 E(NOE )=43.429 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1616.320 E(kin)=810.967 temperature=1011.394 | | Etotal =805.352 grad(E)=57.954 E(BOND)=231.231 E(ANGL)=388.814 | | E(IMPR)=69.868 E(VDW )=31.132 E(CDIH)=57.765 E(NOE )=26.543 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1610.743 E(kin)=815.980 temperature=1017.645 | | Etotal =794.763 grad(E)=58.620 E(BOND)=207.856 E(ANGL)=408.596 | | E(IMPR)=81.105 E(VDW )=29.883 E(CDIH)=52.975 E(NOE )=14.348 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1576.149 E(kin)=823.574 temperature=1027.116 | | Etotal =752.576 grad(E)=60.848 E(BOND)=219.195 E(ANGL)=355.303 | | E(IMPR)=94.164 E(VDW )=27.722 E(CDIH)=44.076 E(NOE )=12.116 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1602.563 E(kin)=769.735 temperature=959.971 | | Etotal =832.828 grad(E)=63.757 E(BOND)=268.770 E(ANGL)=388.847 | | E(IMPR)=75.128 E(VDW )=28.291 E(CDIH)=51.233 E(NOE )=20.559 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1615.012 E(kin)=823.944 temperature=1027.578 | | Etotal =791.068 grad(E)=62.400 E(BOND)=223.455 E(ANGL)=378.141 | | E(IMPR)=90.734 E(VDW )=24.253 E(CDIH)=44.610 E(NOE )=29.875 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1571.560 E(kin)=809.655 temperature=1009.756 | | Etotal =761.905 grad(E)=57.016 E(BOND)=209.641 E(ANGL)=361.381 | | E(IMPR)=91.655 E(VDW )=20.613 E(CDIH)=36.890 E(NOE )=41.725 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1583.638 E(kin)=754.922 temperature=941.497 | | Etotal =828.715 grad(E)=63.937 E(BOND)=273.166 E(ANGL)=382.963 | | E(IMPR)=88.345 E(VDW )=18.575 E(CDIH)=34.811 E(NOE )=30.854 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1609.794 E(kin)=822.262 temperature=1025.480 | | Etotal =787.532 grad(E)=61.191 E(BOND)=213.315 E(ANGL)=402.075 | | E(IMPR)=74.620 E(VDW )=18.232 E(CDIH)=41.248 E(NOE )=38.043 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1632.528 E(kin)=787.317 temperature=981.899 | | Etotal =845.210 grad(E)=61.949 E(BOND)=267.542 E(ANGL)=383.485 | | E(IMPR)=92.500 E(VDW )=16.384 E(CDIH)=43.636 E(NOE )=41.664 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1660.819 E(kin)=800.723 temperature=998.617 | | Etotal =860.096 grad(E)=60.427 E(BOND)=220.069 E(ANGL)=437.020 | | E(IMPR)=94.829 E(VDW )=18.478 E(CDIH)=55.199 E(NOE )=34.502 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1632.669 E(kin)=811.632 temperature=1012.223 | | Etotal =821.037 grad(E)=59.385 E(BOND)=240.423 E(ANGL)=409.226 | | E(IMPR)=74.435 E(VDW )=18.722 E(CDIH)=51.204 E(NOE )=27.025 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1608.917 E(kin)=829.448 temperature=1034.442 | | Etotal =779.470 grad(E)=60.301 E(BOND)=230.306 E(ANGL)=362.042 | | E(IMPR)=89.888 E(VDW )=19.156 E(CDIH)=38.177 E(NOE )=39.901 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1567.389 E(kin)=804.366 temperature=1003.161 | | Etotal =763.023 grad(E)=60.165 E(BOND)=220.958 E(ANGL)=366.278 | | E(IMPR)=87.212 E(VDW )=21.502 E(CDIH)=35.018 E(NOE )=32.054 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1575.474 E(kin)=796.513 temperature=993.367 | | Etotal =778.961 grad(E)=60.278 E(BOND)=243.394 E(ANGL)=334.781 | | E(IMPR)=94.263 E(VDW )=25.119 E(CDIH)=48.991 E(NOE )=32.413 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1603.281 E(kin)=814.518 temperature=1015.821 | | Etotal =788.763 grad(E)=59.010 E(BOND)=255.416 E(ANGL)=335.669 | | E(IMPR)=110.825 E(VDW )=25.392 E(CDIH)=43.592 E(NOE )=17.870 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1575.631 E(kin)=838.934 temperature=1046.272 | | Etotal =736.697 grad(E)=57.428 E(BOND)=213.109 E(ANGL)=383.210 | | E(IMPR)=62.487 E(VDW )=23.961 E(CDIH)=31.482 E(NOE )=22.448 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1575.446 E(kin)=816.927 temperature=1018.826 | | Etotal =758.519 grad(E)=58.241 E(BOND)=197.041 E(ANGL)=402.405 | | E(IMPR)=79.106 E(VDW )=22.290 E(CDIH)=33.003 E(NOE )=24.674 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1593.967 E(kin)=812.897 temperature=1013.801 | | Etotal =781.069 grad(E)=61.927 E(BOND)=247.853 E(ANGL)=373.684 | | E(IMPR)=73.953 E(VDW )=21.103 E(CDIH)=32.371 E(NOE )=32.105 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1553.458 E(kin)=817.281 temperature=1019.268 | | Etotal =736.177 grad(E)=61.874 E(BOND)=240.038 E(ANGL)=318.793 | | E(IMPR)=91.135 E(VDW )=21.890 E(CDIH)=41.134 E(NOE )=23.186 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1572.581 E(kin)=782.062 temperature=975.344 | | Etotal =790.519 grad(E)=62.927 E(BOND)=243.402 E(ANGL)=379.930 | | E(IMPR)=86.522 E(VDW )=23.667 E(CDIH)=36.034 E(NOE )=20.965 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1638.595 E(kin)=809.310 temperature=1009.326 | | Etotal =829.285 grad(E)=66.420 E(BOND)=273.711 E(ANGL)=387.001 | | E(IMPR)=79.916 E(VDW )=22.234 E(CDIH)=35.936 E(NOE )=30.487 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1603.621 E(kin)=740.404 temperature=923.391 | | Etotal =863.217 grad(E)=66.845 E(BOND)=296.246 E(ANGL)=409.958 | | E(IMPR)=80.706 E(VDW )=19.459 E(CDIH)=35.030 E(NOE )=21.818 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1596.034 E(kin)=784.100 temperature=977.887 | | Etotal =811.934 grad(E)=62.874 E(BOND)=257.670 E(ANGL)=382.350 | | E(IMPR)=88.841 E(VDW )=16.793 E(CDIH)=44.689 E(NOE )=21.591 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1607.914 E(kin)=803.596 temperature=1002.201 | | Etotal =804.317 grad(E)=65.704 E(BOND)=261.037 E(ANGL)=383.597 | | E(IMPR)=84.392 E(VDW )=14.788 E(CDIH)=42.442 E(NOE )=18.061 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1586.853 E(kin)=819.491 temperature=1022.024 | | Etotal =767.362 grad(E)=60.631 E(BOND)=248.064 E(ANGL)=357.987 | | E(IMPR)=92.036 E(VDW )=14.431 E(CDIH)=41.059 E(NOE )=13.785 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1625.420 E(kin)=774.522 temperature=965.941 | | Etotal =850.898 grad(E)=66.217 E(BOND)=225.548 E(ANGL)=431.626 | | E(IMPR)=120.536 E(VDW )=16.366 E(CDIH)=40.189 E(NOE )=16.633 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1639.057 E(kin)=781.356 temperature=974.464 | | Etotal =857.701 grad(E)=71.073 E(BOND)=306.526 E(ANGL)=373.951 | | E(IMPR)=91.306 E(VDW )=15.116 E(CDIH)=42.271 E(NOE )=28.533 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1638.064 E(kin)=771.611 temperature=962.311 | | Etotal =866.453 grad(E)=66.392 E(BOND)=254.756 E(ANGL)=403.127 | | E(IMPR)=113.582 E(VDW )=15.753 E(CDIH)=47.340 E(NOE )=31.894 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1652.599 E(kin)=800.803 temperature=998.717 | | Etotal =851.796 grad(E)=65.781 E(BOND)=252.402 E(ANGL)=395.681 | | E(IMPR)=99.489 E(VDW )=14.463 E(CDIH)=46.271 E(NOE )=43.491 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1657.291 E(kin)=814.540 temperature=1015.850 | | Etotal =842.751 grad(E)=65.118 E(BOND)=274.546 E(ANGL)=366.911 | | E(IMPR)=84.779 E(VDW )=16.868 E(CDIH)=48.529 E(NOE )=51.118 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1661.534 E(kin)=773.248 temperature=964.352 | | Etotal =888.286 grad(E)=69.059 E(BOND)=271.375 E(ANGL)=416.555 | | E(IMPR)=97.646 E(VDW )=19.191 E(CDIH)=44.366 E(NOE )=39.154 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1674.533 E(kin)=805.905 temperature=1005.080 | | Etotal =868.628 grad(E)=65.473 E(BOND)=266.387 E(ANGL)=397.911 | | E(IMPR)=103.454 E(VDW )=20.525 E(CDIH)=57.381 E(NOE )=22.969 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1650.470 E(kin)=783.907 temperature=977.646 | | Etotal =866.562 grad(E)=68.924 E(BOND)=287.139 E(ANGL)=393.882 | | E(IMPR)=95.484 E(VDW )=20.438 E(CDIH)=43.180 E(NOE )=26.439 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1654.684 E(kin)=790.952 temperature=986.432 | | Etotal =863.731 grad(E)=65.935 E(BOND)=258.172 E(ANGL)=426.534 | | E(IMPR)=78.615 E(VDW )=19.393 E(CDIH)=59.073 E(NOE )=21.944 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1642.805 E(kin)=819.123 temperature=1021.565 | | Etotal =823.681 grad(E)=63.986 E(BOND)=260.031 E(ANGL)=380.043 | | E(IMPR)=90.751 E(VDW )=19.395 E(CDIH)=49.072 E(NOE )=24.390 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1650.512 E(kin)=802.515 temperature=1000.852 | | Etotal =847.997 grad(E)=67.952 E(BOND)=256.088 E(ANGL)=419.582 | | E(IMPR)=76.873 E(VDW )=21.403 E(CDIH)=55.024 E(NOE )=19.028 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1612.166 E(kin)=805.272 temperature=1004.291 | | Etotal =806.894 grad(E)=62.990 E(BOND)=243.036 E(ANGL)=381.883 | | E(IMPR)=93.247 E(VDW )=21.606 E(CDIH)=46.672 E(NOE )=20.449 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1623.763 E(kin)=748.758 temperature=933.809 | | Etotal =875.005 grad(E)=67.075 E(BOND)=262.688 E(ANGL)=445.718 | | E(IMPR)=71.835 E(VDW )=20.186 E(CDIH)=45.118 E(NOE )=29.460 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1596.568 E(kin)=813.425 temperature=1014.459 | | Etotal =783.142 grad(E)=60.663 E(BOND)=241.312 E(ANGL)=365.063 | | E(IMPR)=92.588 E(VDW )=18.598 E(CDIH)=39.390 E(NOE )=26.191 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1615.639 E(kin)=787.938 temperature=982.672 | | Etotal =827.701 grad(E)=64.800 E(BOND)=238.184 E(ANGL)=422.390 | | E(IMPR)=87.845 E(VDW )=18.044 E(CDIH)=34.076 E(NOE )=27.161 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1625.856 E(kin)=781.694 temperature=974.886 | | Etotal =844.161 grad(E)=64.725 E(BOND)=243.239 E(ANGL)=395.863 | | E(IMPR)=103.904 E(VDW )=21.224 E(CDIH)=35.511 E(NOE )=44.421 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1650.822 E(kin)=818.909 temperature=1021.298 | | Etotal =831.914 grad(E)=63.484 E(BOND)=214.615 E(ANGL)=425.235 | | E(IMPR)=87.216 E(VDW )=24.184 E(CDIH)=37.965 E(NOE )=42.698 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1629.544 E(kin)=806.928 temperature=1006.356 | | Etotal =822.616 grad(E)=61.877 E(BOND)=257.081 E(ANGL)=380.398 | | E(IMPR)=74.584 E(VDW )=24.658 E(CDIH)=37.643 E(NOE )=48.253 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1617.183 E(kin)=822.127 temperature=1025.311 | | Etotal =795.056 grad(E)=66.401 E(BOND)=259.100 E(ANGL)=356.806 | | E(IMPR)=69.030 E(VDW )=23.593 E(CDIH)=32.305 E(NOE )=54.223 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1624.616 E(kin)=803.379 temperature=1001.930 | | Etotal =821.236 grad(E)=63.801 E(BOND)=265.416 E(ANGL)=371.210 | | E(IMPR)=72.446 E(VDW )=24.840 E(CDIH)=27.360 E(NOE )=59.964 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1669.689 E(kin)=820.753 temperature=1023.598 | | Etotal =848.936 grad(E)=62.094 E(BOND)=239.024 E(ANGL)=401.895 | | E(IMPR)=85.050 E(VDW )=28.599 E(CDIH)=32.193 E(NOE )=62.175 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1625.012 E(kin)=794.497 temperature=990.853 | | Etotal =830.515 grad(E)=64.924 E(BOND)=263.646 E(ANGL)=377.975 | | E(IMPR)=78.341 E(VDW )=32.383 E(CDIH)=24.134 E(NOE )=54.036 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1632.804 E(kin)=818.046 temperature=1020.222 | | Etotal =814.757 grad(E)=64.610 E(BOND)=223.552 E(ANGL)=397.803 | | E(IMPR)=82.755 E(VDW )=34.144 E(CDIH)=19.217 E(NOE )=57.286 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1653.833 E(kin)=826.108 temperature=1030.276 | | Etotal =827.725 grad(E)=64.314 E(BOND)=241.409 E(ANGL)=387.012 | | E(IMPR)=81.389 E(VDW )=31.824 E(CDIH)=27.657 E(NOE )=58.433 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1642.293 E(kin)=781.325 temperature=974.425 | | Etotal =860.968 grad(E)=65.976 E(BOND)=275.638 E(ANGL)=413.618 | | E(IMPR)=83.680 E(VDW )=29.188 E(CDIH)=22.396 E(NOE )=36.449 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1594.475 E(kin)=796.756 temperature=993.671 | | Etotal =797.719 grad(E)=65.444 E(BOND)=255.139 E(ANGL)=375.597 | | E(IMPR)=75.337 E(VDW )=23.427 E(CDIH)=22.557 E(NOE )=45.662 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1584.060 E(kin)=817.854 temperature=1019.982 | | Etotal =766.206 grad(E)=64.088 E(BOND)=254.184 E(ANGL)=376.890 | | E(IMPR)=73.516 E(VDW )=18.077 E(CDIH)=17.307 E(NOE )=26.233 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1563.261 E(kin)=753.289 temperature=939.461 | | Etotal =809.971 grad(E)=66.489 E(BOND)=312.423 E(ANGL)=380.329 | | E(IMPR)=70.630 E(VDW )=16.216 E(CDIH)=16.557 E(NOE )=13.817 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1620.115 E(kin)=784.531 temperature=978.424 | | Etotal =835.584 grad(E)=68.018 E(BOND)=238.142 E(ANGL)=438.700 | | E(IMPR)=84.752 E(VDW )=16.134 E(CDIH)=20.415 E(NOE )=37.441 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1586.121 E(kin)=808.637 temperature=1008.488 | | Etotal =777.483 grad(E)=65.014 E(BOND)=258.328 E(ANGL)=382.240 | | E(IMPR)=73.521 E(VDW )=17.000 E(CDIH)=28.251 E(NOE )=18.143 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1582.758 E(kin)=792.272 temperature=988.078 | | Etotal =790.485 grad(E)=62.430 E(BOND)=227.127 E(ANGL)=420.245 | | E(IMPR)=78.363 E(VDW )=20.141 E(CDIH)=26.039 E(NOE )=18.570 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1607.862 E(kin)=841.341 temperature=1049.274 | | Etotal =766.521 grad(E)=62.004 E(BOND)=253.685 E(ANGL)=377.094 | | E(IMPR)=64.102 E(VDW )=20.666 E(CDIH)=36.263 E(NOE )=14.712 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1594.047 E(kin)=779.152 temperature=971.716 | | Etotal =814.894 grad(E)=64.822 E(BOND)=294.919 E(ANGL)=369.986 | | E(IMPR)=78.784 E(VDW )=21.761 E(CDIH)=31.147 E(NOE )=18.297 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1606.052 E(kin)=780.267 temperature=973.105 | | Etotal =825.785 grad(E)=64.977 E(BOND)=259.526 E(ANGL)=405.419 | | E(IMPR)=90.116 E(VDW )=22.456 E(CDIH)=26.801 E(NOE )=21.467 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1615.289 E(kin)=791.162 temperature=986.693 | | Etotal =824.128 grad(E)=66.560 E(BOND)=273.797 E(ANGL)=399.264 | | E(IMPR)=88.609 E(VDW )=21.866 E(CDIH)=27.269 E(NOE )=13.322 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1619.949 E(kin)=839.890 temperature=1047.465 | | Etotal =780.059 grad(E)=63.587 E(BOND)=264.531 E(ANGL)=355.965 | | E(IMPR)=86.124 E(VDW )=20.286 E(CDIH)=30.949 E(NOE )=22.204 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1604.494 E(kin)=822.138 temperature=1025.325 | | Etotal =782.356 grad(E)=64.767 E(BOND)=271.509 E(ANGL)=372.129 | | E(IMPR)=67.047 E(VDW )=17.694 E(CDIH)=30.272 E(NOE )=23.705 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1563.010 E(kin)=806.756 temperature=1006.142 | | Etotal =756.253 grad(E)=63.767 E(BOND)=263.932 E(ANGL)=358.090 | | E(IMPR)=67.744 E(VDW )=19.844 E(CDIH)=20.094 E(NOE )=26.549 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1584.019 E(kin)=761.584 temperature=949.805 | | Etotal =822.435 grad(E)=64.929 E(BOND)=267.411 E(ANGL)=414.336 | | E(IMPR)=71.668 E(VDW )=18.124 E(CDIH)=15.163 E(NOE )=35.733 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1613.704 E(kin)=823.461 temperature=1026.975 | | Etotal =790.243 grad(E)=65.757 E(BOND)=258.734 E(ANGL)=371.650 | | E(IMPR)=80.904 E(VDW )=19.350 E(CDIH)=12.841 E(NOE )=46.764 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1594.618 E(kin)=847.232 temperature=1056.621 | | Etotal =747.387 grad(E)=63.063 E(BOND)=219.573 E(ANGL)=377.465 | | E(IMPR)=79.736 E(VDW )=17.489 E(CDIH)=17.641 E(NOE )=35.482 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1618.393 E(kin)=798.821 temperature=996.246 | | Etotal =819.572 grad(E)=64.081 E(BOND)=270.847 E(ANGL)=386.229 | | E(IMPR)=82.597 E(VDW )=19.533 E(CDIH)=31.351 E(NOE )=29.015 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1603.312 E(kin)=851.991 temperature=1062.556 | | Etotal =751.321 grad(E)=61.233 E(BOND)=224.382 E(ANGL)=377.227 | | E(IMPR)=68.223 E(VDW )=18.702 E(CDIH)=17.490 E(NOE )=45.298 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1570.055 E(kin)=830.822 temperature=1036.155 | | Etotal =739.233 grad(E)=62.575 E(BOND)=229.311 E(ANGL)=357.568 | | E(IMPR)=87.639 E(VDW )=18.397 E(CDIH)=11.851 E(NOE )=34.466 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1563.423 E(kin)=792.274 temperature=988.080 | | Etotal =771.149 grad(E)=62.516 E(BOND)=243.518 E(ANGL)=387.493 | | E(IMPR)=80.589 E(VDW )=19.605 E(CDIH)=18.623 E(NOE )=21.322 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1559.793 E(kin)=793.015 temperature=989.004 | | Etotal =766.778 grad(E)=63.529 E(BOND)=244.516 E(ANGL)=387.401 | | E(IMPR)=72.444 E(VDW )=21.176 E(CDIH)=26.884 E(NOE )=14.358 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1598.173 E(kin)=798.945 temperature=996.399 | | Etotal =799.228 grad(E)=62.509 E(BOND)=258.415 E(ANGL)=371.369 | | E(IMPR)=83.207 E(VDW )=21.071 E(CDIH)=39.115 E(NOE )=26.051 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1591.778 E(kin)=793.799 temperature=989.982 | | Etotal =797.979 grad(E)=64.925 E(BOND)=260.994 E(ANGL)=390.689 | | E(IMPR)=77.198 E(VDW )=19.943 E(CDIH)=36.652 E(NOE )=12.503 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1572.628 E(kin)=793.250 temperature=989.298 | | Etotal =779.377 grad(E)=65.630 E(BOND)=257.651 E(ANGL)=397.217 | | E(IMPR)=59.527 E(VDW )=18.839 E(CDIH)=28.631 E(NOE )=17.512 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1592.341 E(kin)=807.683 temperature=1007.297 | | Etotal =784.658 grad(E)=65.389 E(BOND)=257.788 E(ANGL)=393.857 | | E(IMPR)=67.056 E(VDW )=18.058 E(CDIH)=23.837 E(NOE )=24.061 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1572.101 E(kin)=788.674 temperature=983.590 | | Etotal =783.427 grad(E)=68.080 E(BOND)=272.781 E(ANGL)=363.884 | | E(IMPR)=74.906 E(VDW )=19.065 E(CDIH)=26.636 E(NOE )=26.155 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1610.017 E(kin)=756.783 temperature=943.818 | | Etotal =853.234 grad(E)=67.917 E(BOND)=305.743 E(ANGL)=387.328 | | E(IMPR)=74.257 E(VDW )=22.561 E(CDIH)=31.558 E(NOE )=31.787 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1617.739 E(kin)=809.137 temperature=1009.111 | | Etotal =808.601 grad(E)=66.428 E(BOND)=263.051 E(ANGL)=386.632 | | E(IMPR)=73.605 E(VDW )=23.149 E(CDIH)=31.096 E(NOE )=31.069 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1604.699 E(kin)=841.064 temperature=1048.928 | | Etotal =763.635 grad(E)=64.454 E(BOND)=247.605 E(ANGL)=369.186 | | E(IMPR)=74.542 E(VDW )=24.500 E(CDIH)=26.412 E(NOE )=21.389 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1621.329 E(kin)=800.558 temperature=998.411 | | Etotal =820.771 grad(E)=68.743 E(BOND)=279.822 E(ANGL)=390.303 | | E(IMPR)=62.489 E(VDW )=24.912 E(CDIH)=35.689 E(NOE )=27.556 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1619.706 E(kin)=776.574 temperature=968.500 | | Etotal =843.132 grad(E)=68.758 E(BOND)=268.198 E(ANGL)=410.879 | | E(IMPR)=67.979 E(VDW )=27.068 E(CDIH)=40.537 E(NOE )=28.471 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1629.700 E(kin)=790.029 temperature=985.280 | | Etotal =839.672 grad(E)=69.883 E(BOND)=296.123 E(ANGL)=384.629 | | E(IMPR)=63.610 E(VDW )=27.789 E(CDIH)=38.370 E(NOE )=29.149 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1623.048 E(kin)=837.902 temperature=1044.985 | | Etotal =785.146 grad(E)=62.931 E(BOND)=253.810 E(ANGL)=357.998 | | E(IMPR)=103.597 E(VDW )=27.071 E(CDIH)=24.810 E(NOE )=17.860 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1600.997 E(kin)=801.761 temperature=999.913 | | Etotal =799.236 grad(E)=65.139 E(BOND)=262.848 E(ANGL)=389.558 | | E(IMPR)=71.891 E(VDW )=28.650 E(CDIH)=23.006 E(NOE )=23.281 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1629.154 E(kin)=754.936 temperature=941.514 | | Etotal =874.218 grad(E)=68.486 E(BOND)=290.485 E(ANGL)=437.650 | | E(IMPR)=76.214 E(VDW )=27.092 E(CDIH)=20.630 E(NOE )=22.147 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1616.569 E(kin)=802.140 temperature=1000.384 | | Etotal =814.429 grad(E)=64.921 E(BOND)=258.660 E(ANGL)=402.609 | | E(IMPR)=91.861 E(VDW )=26.204 E(CDIH)=21.311 E(NOE )=13.784 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1561.971 E(kin)=827.169 temperature=1031.600 | | Etotal =734.802 grad(E)=63.764 E(BOND)=250.496 E(ANGL)=330.420 | | E(IMPR)=80.544 E(VDW )=23.961 E(CDIH)=22.610 E(NOE )=26.771 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1600.910 E(kin)=815.854 temperature=1017.487 | | Etotal =785.056 grad(E)=64.238 E(BOND)=266.885 E(ANGL)=354.768 | | E(IMPR)=95.321 E(VDW )=21.627 E(CDIH)=18.896 E(NOE )=27.559 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1561.232 E(kin)=846.596 temperature=1055.828 | | Etotal =714.636 grad(E)=62.617 E(BOND)=220.546 E(ANGL)=364.189 | | E(IMPR)=80.811 E(VDW )=20.757 E(CDIH)=14.084 E(NOE )=14.248 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1572.636 E(kin)=784.251 temperature=978.075 | | Etotal =788.385 grad(E)=64.864 E(BOND)=260.141 E(ANGL)=403.792 | | E(IMPR)=75.757 E(VDW )=21.921 E(CDIH)=15.194 E(NOE )=11.582 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1589.178 E(kin)=795.186 temperature=991.712 | | Etotal =793.992 grad(E)=64.891 E(BOND)=265.421 E(ANGL)=373.605 | | E(IMPR)=101.043 E(VDW )=20.002 E(CDIH)=13.877 E(NOE )=20.044 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1570.551 E(kin)=819.031 temperature=1021.450 | | Etotal =751.520 grad(E)=64.105 E(BOND)=238.273 E(ANGL)=385.099 | | E(IMPR)=73.297 E(VDW )=18.340 E(CDIH)=12.239 E(NOE )=24.272 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1574.149 E(kin)=792.697 temperature=988.608 | | Etotal =781.452 grad(E)=62.932 E(BOND)=257.301 E(ANGL)=382.472 | | E(IMPR)=72.664 E(VDW )=17.500 E(CDIH)=22.866 E(NOE )=28.649 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1597.989 E(kin)=807.561 temperature=1007.145 | | Etotal =790.428 grad(E)=66.551 E(BOND)=287.090 E(ANGL)=343.844 | | E(IMPR)=81.575 E(VDW )=18.462 E(CDIH)=29.659 E(NOE )=29.799 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1597.048 E(kin)=836.195 temperature=1042.856 | | Etotal =760.853 grad(E)=62.745 E(BOND)=232.142 E(ANGL)=386.058 | | E(IMPR)=83.885 E(VDW )=18.314 E(CDIH)=19.548 E(NOE )=20.906 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1562.740 E(kin)=794.779 temperature=991.204 | | Etotal =767.961 grad(E)=67.486 E(BOND)=269.039 E(ANGL)=381.870 | | E(IMPR)=69.607 E(VDW )=15.820 E(CDIH)=21.555 E(NOE )=10.069 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1555.092 E(kin)=853.804 temperature=1064.817 | | Etotal =701.288 grad(E)=62.069 E(BOND)=219.507 E(ANGL)=339.581 | | E(IMPR)=77.277 E(VDW )=14.996 E(CDIH)=20.277 E(NOE )=29.651 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1570.199 E(kin)=838.446 temperature=1045.663 | | Etotal =731.754 grad(E)=61.746 E(BOND)=241.870 E(ANGL)=336.649 | | E(IMPR)=91.006 E(VDW )=14.508 E(CDIH)=22.864 E(NOE )=24.857 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1540.537 E(kin)=835.450 temperature=1041.928 | | Etotal =705.086 grad(E)=63.649 E(BOND)=254.994 E(ANGL)=321.165 | | E(IMPR)=67.990 E(VDW )=15.629 E(CDIH)=22.013 E(NOE )=23.296 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1605.513 E(kin)=806.301 temperature=1005.574 | | Etotal =799.212 grad(E)=67.929 E(BOND)=286.202 E(ANGL)=361.854 | | E(IMPR)=98.476 E(VDW )=16.789 E(CDIH)=19.279 E(NOE )=16.611 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1568.717 E(kin)=799.802 temperature=997.469 | | Etotal =768.915 grad(E)=64.971 E(BOND)=278.281 E(ANGL)=343.070 | | E(IMPR)=89.996 E(VDW )=16.273 E(CDIH)=25.616 E(NOE )=15.679 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1614.384 E(kin)=830.968 temperature=1036.338 | | Etotal =783.416 grad(E)=68.108 E(BOND)=288.444 E(ANGL)=346.617 | | E(IMPR)=71.382 E(VDW )=15.468 E(CDIH)=40.645 E(NOE )=20.860 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1601.605 E(kin)=830.807 temperature=1036.137 | | Etotal =770.798 grad(E)=64.573 E(BOND)=285.362 E(ANGL)=342.174 | | E(IMPR)=87.425 E(VDW )=15.659 E(CDIH)=25.188 E(NOE )=14.990 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1615.022 E(kin)=814.643 temperature=1015.977 | | Etotal =800.379 grad(E)=67.766 E(BOND)=260.095 E(ANGL)=399.756 | | E(IMPR)=67.384 E(VDW )=16.768 E(CDIH)=27.002 E(NOE )=29.374 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1587.163 E(kin)=817.398 temperature=1019.413 | | Etotal =769.765 grad(E)=65.937 E(BOND)=283.487 E(ANGL)=347.228 | | E(IMPR)=67.175 E(VDW )=15.161 E(CDIH)=32.687 E(NOE )=24.027 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1597.608 E(kin)=825.282 temperature=1029.246 | | Etotal =772.326 grad(E)=67.647 E(BOND)=281.936 E(ANGL)=360.621 | | E(IMPR)=68.063 E(VDW )=14.084 E(CDIH)=25.405 E(NOE )=22.216 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1580.349 E(kin)=782.602 temperature=976.017 | | Etotal =797.748 grad(E)=66.381 E(BOND)=282.953 E(ANGL)=370.667 | | E(IMPR)=75.076 E(VDW )=16.312 E(CDIH)=36.937 E(NOE )=15.802 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1596.376 E(kin)=795.446 temperature=992.036 | | Etotal =800.930 grad(E)=64.950 E(BOND)=262.123 E(ANGL)=393.242 | | E(IMPR)=73.640 E(VDW )=16.787 E(CDIH)=42.279 E(NOE )=12.858 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1609.509 E(kin)=767.938 temperature=957.730 | | Etotal =841.571 grad(E)=67.422 E(BOND)=291.029 E(ANGL)=407.912 | | E(IMPR)=70.969 E(VDW )=14.589 E(CDIH)=38.885 E(NOE )=18.187 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1600.414 E(kin)=782.046 temperature=975.324 | | Etotal =818.368 grad(E)=67.904 E(BOND)=290.499 E(ANGL)=359.279 | | E(IMPR)=85.875 E(VDW )=14.272 E(CDIH)=33.600 E(NOE )=34.843 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1593.139 E(kin)=796.656 temperature=993.546 | | Etotal =796.483 grad(E)=66.866 E(BOND)=289.744 E(ANGL)=362.375 | | E(IMPR)=64.998 E(VDW )=14.500 E(CDIH)=37.257 E(NOE )=27.609 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1602.857 E(kin)=812.706 temperature=1013.562 | | Etotal =790.151 grad(E)=66.052 E(BOND)=279.682 E(ANGL)=348.748 | | E(IMPR)=82.267 E(VDW )=15.334 E(CDIH)=44.366 E(NOE )=19.755 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1636.391 E(kin)=827.490 temperature=1031.999 | | Etotal =808.901 grad(E)=66.359 E(BOND)=286.832 E(ANGL)=345.003 | | E(IMPR)=81.375 E(VDW )=15.901 E(CDIH)=58.513 E(NOE )=21.277 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1599.148 E(kin)=811.635 temperature=1012.226 | | Etotal =787.513 grad(E)=65.307 E(BOND)=252.113 E(ANGL)=371.378 | | E(IMPR)=94.791 E(VDW )=14.399 E(CDIH)=38.712 E(NOE )=16.119 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1577.731 E(kin)=807.157 temperature=1006.642 | | Etotal =770.574 grad(E)=65.008 E(BOND)=247.947 E(ANGL)=387.152 | | E(IMPR)=72.659 E(VDW )=14.248 E(CDIH)=28.472 E(NOE )=20.097 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1596.930 E(kin)=789.325 temperature=984.403 | | Etotal =807.605 grad(E)=68.046 E(BOND)=303.676 E(ANGL)=369.982 | | E(IMPR)=79.095 E(VDW )=13.570 E(CDIH)=26.750 E(NOE )=14.533 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1584.180 E(kin)=828.944 temperature=1033.813 | | Etotal =755.236 grad(E)=66.458 E(BOND)=258.365 E(ANGL)=360.948 | | E(IMPR)=82.671 E(VDW )=14.443 E(CDIH)=18.914 E(NOE )=19.896 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1579.351 E(kin)=816.107 temperature=1017.804 | | Etotal =763.244 grad(E)=64.668 E(BOND)=264.420 E(ANGL)=352.150 | | E(IMPR)=76.895 E(VDW )=15.664 E(CDIH)=14.053 E(NOE )=40.061 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1601.048 E(kin)=764.670 temperature=953.655 | | Etotal =836.378 grad(E)=69.834 E(BOND)=272.918 E(ANGL)=427.354 | | E(IMPR)=79.438 E(VDW )=17.425 E(CDIH)=15.150 E(NOE )=24.092 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1588.395 E(kin)=778.596 temperature=971.022 | | Etotal =809.799 grad(E)=67.922 E(BOND)=260.345 E(ANGL)=388.236 | | E(IMPR)=94.607 E(VDW )=20.133 E(CDIH)=18.896 E(NOE )=27.581 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1615.966 E(kin)=823.885 temperature=1027.504 | | Etotal =792.081 grad(E)=66.956 E(BOND)=288.202 E(ANGL)=342.865 | | E(IMPR)=70.558 E(VDW )=22.164 E(CDIH)=28.439 E(NOE )=39.851 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1602.996 E(kin)=807.628 temperature=1007.229 | | Etotal =795.369 grad(E)=72.609 E(BOND)=297.903 E(ANGL)=373.093 | | E(IMPR)=51.122 E(VDW )=23.400 E(CDIH)=24.203 E(NOE )=25.648 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1622.592 E(kin)=849.016 temperature=1058.846 | | Etotal =773.576 grad(E)=69.102 E(BOND)=291.190 E(ANGL)=341.021 | | E(IMPR)=69.479 E(VDW )=25.467 E(CDIH)=24.120 E(NOE )=22.299 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1614.213 E(kin)=822.331 temperature=1025.565 | | Etotal =791.882 grad(E)=68.530 E(BOND)=286.816 E(ANGL)=350.062 | | E(IMPR)=80.598 E(VDW )=25.640 E(CDIH)=20.449 E(NOE )=28.317 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1638.208 E(kin)=825.171 temperature=1029.108 | | Etotal =813.037 grad(E)=68.297 E(BOND)=282.506 E(ANGL)=362.992 | | E(IMPR)=89.344 E(VDW )=27.795 E(CDIH)=29.707 E(NOE )=20.692 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1625.957 E(kin)=783.545 temperature=977.194 | | Etotal =842.411 grad(E)=72.690 E(BOND)=286.600 E(ANGL)=392.811 | | E(IMPR)=100.880 E(VDW )=30.539 E(CDIH)=18.685 E(NOE )=12.896 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1622.190 E(kin)=811.442 temperature=1011.986 | | Etotal =810.748 grad(E)=72.128 E(BOND)=301.976 E(ANGL)=363.882 | | E(IMPR)=74.526 E(VDW )=30.068 E(CDIH)=23.095 E(NOE )=17.201 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1664.607 E(kin)=810.706 temperature=1011.067 | | Etotal =853.901 grad(E)=68.322 E(BOND)=295.146 E(ANGL)=396.406 | | E(IMPR)=84.173 E(VDW )=26.710 E(CDIH)=30.471 E(NOE )=20.995 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1629.770 E(kin)=810.672 temperature=1011.025 | | Etotal =819.098 grad(E)=70.021 E(BOND)=271.712 E(ANGL)=419.095 | | E(IMPR)=78.641 E(VDW )=26.329 E(CDIH)=18.357 E(NOE )=4.965 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1643.282 E(kin)=838.431 temperature=1045.645 | | Etotal =804.851 grad(E)=67.548 E(BOND)=244.425 E(ANGL)=380.807 | | E(IMPR)=105.237 E(VDW )=25.185 E(CDIH)=28.310 E(NOE )=20.888 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1630.082 E(kin)=863.148 temperature=1076.471 | | Etotal =766.934 grad(E)=66.627 E(BOND)=265.411 E(ANGL)=354.959 | | E(IMPR)=79.095 E(VDW )=24.262 E(CDIH)=22.775 E(NOE )=20.431 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1608.853 E(kin)=802.518 temperature=1000.856 | | Etotal =806.335 grad(E)=70.439 E(BOND)=281.564 E(ANGL)=392.734 | | E(IMPR)=77.330 E(VDW )=21.750 E(CDIH)=18.441 E(NOE )=14.517 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1612.569 E(kin)=775.056 temperature=966.606 | | Etotal =837.513 grad(E)=72.420 E(BOND)=313.209 E(ANGL)=385.494 | | E(IMPR)=76.161 E(VDW )=20.711 E(CDIH)=24.503 E(NOE )=17.433 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1595.249 E(kin)=763.053 temperature=951.638 | | Etotal =832.196 grad(E)=73.375 E(BOND)=297.033 E(ANGL)=401.689 | | E(IMPR)=70.704 E(VDW )=20.952 E(CDIH)=29.644 E(NOE )=12.173 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1633.468 E(kin)=800.252 temperature=998.031 | | Etotal =833.216 grad(E)=70.637 E(BOND)=283.196 E(ANGL)=370.377 | | E(IMPR)=91.035 E(VDW )=20.707 E(CDIH)=52.429 E(NOE )=15.472 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1589.771 E(kin)=826.685 temperature=1030.996 | | Etotal =763.086 grad(E)=67.326 E(BOND)=283.943 E(ANGL)=351.601 | | E(IMPR)=66.086 E(VDW )=17.508 E(CDIH)=26.608 E(NOE )=17.341 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1598.539 E(kin)=771.309 temperature=961.934 | | Etotal =827.231 grad(E)=70.283 E(BOND)=273.433 E(ANGL)=397.130 | | E(IMPR)=87.402 E(VDW )=15.561 E(CDIH)=22.241 E(NOE )=31.464 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1634.738 E(kin)=727.587 temperature=907.406 | | Etotal =907.151 grad(E)=74.279 E(BOND)=317.569 E(ANGL)=413.831 | | E(IMPR)=101.346 E(VDW )=14.736 E(CDIH)=17.968 E(NOE )=41.701 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1626.101 E(kin)=798.307 temperature=995.604 | | Etotal =827.794 grad(E)=70.112 E(BOND)=273.234 E(ANGL)=405.742 | | E(IMPR)=75.618 E(VDW )=15.252 E(CDIH)=28.889 E(NOE )=29.060 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1616.647 E(kin)=753.728 temperature=940.008 | | Etotal =862.919 grad(E)=74.955 E(BOND)=309.397 E(ANGL)=387.990 | | E(IMPR)=78.780 E(VDW )=16.813 E(CDIH)=43.014 E(NOE )=26.925 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1603.649 E(kin)=809.912 temperature=1010.078 | | Etotal =793.737 grad(E)=68.636 E(BOND)=300.335 E(ANGL)=364.723 | | E(IMPR)=60.674 E(VDW )=18.516 E(CDIH)=29.703 E(NOE )=19.786 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1615.919 E(kin)=835.478 temperature=1041.962 | | Etotal =780.441 grad(E)=67.768 E(BOND)=276.276 E(ANGL)=350.239 | | E(IMPR)=83.097 E(VDW )=18.335 E(CDIH)=33.465 E(NOE )=19.029 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1623.155 E(kin)=809.359 temperature=1009.388 | | Etotal =813.795 grad(E)=71.796 E(BOND)=279.656 E(ANGL)=389.265 | | E(IMPR)=76.753 E(VDW )=16.939 E(CDIH)=31.655 E(NOE )=19.528 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1616.716 E(kin)=804.177 temperature=1002.925 | | Etotal =812.539 grad(E)=72.490 E(BOND)=307.487 E(ANGL)=362.862 | | E(IMPR)=74.133 E(VDW )=16.116 E(CDIH)=33.825 E(NOE )=18.117 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1614.731 E(kin)=820.244 temperature=1022.962 | | Etotal =794.487 grad(E)=71.136 E(BOND)=306.522 E(ANGL)=354.651 | | E(IMPR)=59.435 E(VDW )=14.540 E(CDIH)=28.346 E(NOE )=30.993 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1610.666 E(kin)=829.114 temperature=1034.025 | | Etotal =781.552 grad(E)=68.482 E(BOND)=293.959 E(ANGL)=361.688 | | E(IMPR)=72.353 E(VDW )=13.989 E(CDIH)=21.660 E(NOE )=17.904 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1582.091 E(kin)=823.585 temperature=1027.129 | | Etotal =758.506 grad(E)=67.043 E(BOND)=263.008 E(ANGL)=361.299 | | E(IMPR)=76.866 E(VDW )=12.282 E(CDIH)=27.554 E(NOE )=17.497 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1610.382 E(kin)=819.183 temperature=1021.640 | | Etotal =791.199 grad(E)=70.887 E(BOND)=299.187 E(ANGL)=360.990 | | E(IMPR)=79.372 E(VDW )=12.324 E(CDIH)=26.394 E(NOE )=12.932 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1582.021 E(kin)=793.484 temperature=989.589 | | Etotal =788.537 grad(E)=70.445 E(BOND)=292.711 E(ANGL)=390.857 | | E(IMPR)=49.234 E(VDW )=13.308 E(CDIH)=26.341 E(NOE )=16.087 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1576.591 E(kin)=760.165 temperature=948.036 | | Etotal =816.425 grad(E)=72.842 E(BOND)=301.088 E(ANGL)=401.487 | | E(IMPR)=65.999 E(VDW )=13.430 E(CDIH)=19.707 E(NOE )=14.715 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1596.890 E(kin)=778.346 temperature=970.710 | | Etotal =818.544 grad(E)=74.697 E(BOND)=305.552 E(ANGL)=419.179 | | E(IMPR)=48.465 E(VDW )=15.187 E(CDIH)=20.605 E(NOE )=9.557 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1617.602 E(kin)=757.114 temperature=944.230 | | Etotal =860.489 grad(E)=71.985 E(BOND)=292.419 E(ANGL)=436.824 | | E(IMPR)=83.700 E(VDW )=16.144 E(CDIH)=16.827 E(NOE )=14.575 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1620.227 E(kin)=813.309 temperature=1014.315 | | Etotal =806.918 grad(E)=70.089 E(BOND)=308.224 E(ANGL)=385.593 | | E(IMPR)=73.186 E(VDW )=17.475 E(CDIH)=11.510 E(NOE )=10.930 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1585.668 E(kin)=797.370 temperature=994.436 | | Etotal =788.298 grad(E)=70.620 E(BOND)=314.648 E(ANGL)=355.644 | | E(IMPR)=78.430 E(VDW )=18.086 E(CDIH)=14.012 E(NOE )=7.477 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1578.039 E(kin)=799.230 temperature=996.756 | | Etotal =778.809 grad(E)=69.053 E(BOND)=319.678 E(ANGL)=336.231 | | E(IMPR)=71.512 E(VDW )=18.917 E(CDIH)=19.070 E(NOE )=13.402 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1599.445 E(kin)=769.016 temperature=959.074 | | Etotal =830.430 grad(E)=71.885 E(BOND)=313.224 E(ANGL)=384.244 | | E(IMPR)=75.363 E(VDW )=20.306 E(CDIH)=21.613 E(NOE )=15.679 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1604.525 E(kin)=791.014 temperature=986.509 | | Etotal =813.510 grad(E)=70.832 E(BOND)=295.275 E(ANGL)=360.650 | | E(IMPR)=100.041 E(VDW )=21.327 E(CDIH)=18.398 E(NOE )=17.819 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1590.087 E(kin)=782.176 temperature=975.487 | | Etotal =807.911 grad(E)=71.521 E(BOND)=301.532 E(ANGL)=387.260 | | E(IMPR)=80.051 E(VDW )=20.859 E(CDIH)=9.722 E(NOE )=8.486 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1600.885 E(kin)=787.291 temperature=981.865 | | Etotal =813.595 grad(E)=69.119 E(BOND)=268.401 E(ANGL)=387.572 | | E(IMPR)=112.295 E(VDW )=18.442 E(CDIH)=12.634 E(NOE )=14.250 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1624.302 E(kin)=817.567 temperature=1019.625 | | Etotal =806.735 grad(E)=71.472 E(BOND)=294.235 E(ANGL)=363.499 | | E(IMPR)=79.811 E(VDW )=18.006 E(CDIH)=17.067 E(NOE )=34.117 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1634.356 E(kin)=849.638 temperature=1059.622 | | Etotal =784.718 grad(E)=69.586 E(BOND)=308.474 E(ANGL)=341.877 | | E(IMPR)=73.914 E(VDW )=16.251 E(CDIH)=17.547 E(NOE )=26.655 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1620.462 E(kin)=816.502 temperature=1018.296 | | Etotal =803.961 grad(E)=69.776 E(BOND)=307.714 E(ANGL)=350.867 | | E(IMPR)=87.543 E(VDW )=16.105 E(CDIH)=19.916 E(NOE )=21.817 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1606.157 E(kin)=801.337 temperature=999.383 | | Etotal =804.820 grad(E)=69.604 E(BOND)=277.399 E(ANGL)=386.271 | | E(IMPR)=82.069 E(VDW )=15.498 E(CDIH)=23.362 E(NOE )=20.221 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1610.787 E(kin)=791.041 temperature=986.543 | | Etotal =819.747 grad(E)=69.163 E(BOND)=281.269 E(ANGL)=412.100 | | E(IMPR)=70.647 E(VDW )=17.580 E(CDIH)=22.147 E(NOE )=16.004 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1608.449 E(kin)=764.899 temperature=953.939 | | Etotal =843.550 grad(E)=74.365 E(BOND)=351.517 E(ANGL)=336.846 | | E(IMPR)=87.623 E(VDW )=16.830 E(CDIH)=30.222 E(NOE )=20.514 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1654.980 E(kin)=859.558 temperature=1071.993 | | Etotal =795.423 grad(E)=67.089 E(BOND)=264.440 E(ANGL)=368.091 | | E(IMPR)=89.398 E(VDW )=19.260 E(CDIH)=29.843 E(NOE )=24.391 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1643.040 E(kin)=823.787 temperature=1027.381 | | Etotal =819.254 grad(E)=70.459 E(BOND)=289.410 E(ANGL)=393.319 | | E(IMPR)=69.145 E(VDW )=17.532 E(CDIH)=31.439 E(NOE )=18.409 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1643.961 E(kin)=794.842 temperature=991.283 | | Etotal =849.119 grad(E)=70.869 E(BOND)=318.616 E(ANGL)=371.125 | | E(IMPR)=80.541 E(VDW )=15.774 E(CDIH)=32.160 E(NOE )=30.903 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1644.158 E(kin)=810.528 temperature=1010.846 | | Etotal =833.630 grad(E)=70.213 E(BOND)=301.807 E(ANGL)=362.804 | | E(IMPR)=79.195 E(VDW )=14.735 E(CDIH)=25.874 E(NOE )=49.215 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1678.854 E(kin)=821.649 temperature=1024.715 | | Etotal =857.205 grad(E)=71.274 E(BOND)=309.739 E(ANGL)=415.227 | | E(IMPR)=75.642 E(VDW )=14.273 E(CDIH)=18.979 E(NOE )=23.345 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1652.189 E(kin)=798.209 temperature=995.482 | | Etotal =853.980 grad(E)=72.448 E(BOND)=293.074 E(ANGL)=405.004 | | E(IMPR)=83.292 E(VDW )=14.217 E(CDIH)=22.365 E(NOE )=36.029 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1629.998 E(kin)=815.508 temperature=1017.056 | | Etotal =814.490 grad(E)=66.252 E(BOND)=309.502 E(ANGL)=339.081 | | E(IMPR)=92.887 E(VDW )=16.459 E(CDIH)=34.189 E(NOE )=22.371 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1652.224 E(kin)=829.916 temperature=1035.025 | | Etotal =822.308 grad(E)=70.362 E(BOND)=284.076 E(ANGL)=388.491 | | E(IMPR)=84.889 E(VDW )=16.609 E(CDIH)=30.961 E(NOE )=17.282 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1659.345 E(kin)=795.467 temperature=992.063 | | Etotal =863.878 grad(E)=69.244 E(BOND)=310.069 E(ANGL)=395.305 | | E(IMPR)=94.713 E(VDW )=17.407 E(CDIH)=29.490 E(NOE )=16.895 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1663.496 E(kin)=840.340 temperature=1048.025 | | Etotal =823.156 grad(E)=69.330 E(BOND)=277.790 E(ANGL)=385.677 | | E(IMPR)=96.548 E(VDW )=18.270 E(CDIH)=23.173 E(NOE )=21.699 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1638.252 E(kin)=799.927 temperature=997.624 | | Etotal =838.326 grad(E)=69.870 E(BOND)=283.429 E(ANGL)=401.431 | | E(IMPR)=80.933 E(VDW )=18.913 E(CDIH)=30.904 E(NOE )=22.716 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1642.642 E(kin)=852.302 temperature=1062.943 | | Etotal =790.340 grad(E)=66.020 E(BOND)=253.602 E(ANGL)=383.511 | | E(IMPR)=82.428 E(VDW )=19.836 E(CDIH)=25.921 E(NOE )=25.041 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1648.992 E(kin)=789.708 temperature=984.880 | | Etotal =859.284 grad(E)=72.551 E(BOND)=297.943 E(ANGL)=396.610 | | E(IMPR)=95.583 E(VDW )=20.370 E(CDIH)=28.259 E(NOE )=20.518 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1641.647 E(kin)=851.385 temperature=1061.800 | | Etotal =790.262 grad(E)=64.991 E(BOND)=266.364 E(ANGL)=366.188 | | E(IMPR)=81.760 E(VDW )=19.055 E(CDIH)=33.816 E(NOE )=23.079 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1637.458 E(kin)=826.675 temperature=1030.984 | | Etotal =810.782 grad(E)=68.798 E(BOND)=259.531 E(ANGL)=366.575 | | E(IMPR)=86.966 E(VDW )=17.594 E(CDIH)=41.913 E(NOE )=38.204 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1623.609 E(kin)=811.274 temperature=1011.776 | | Etotal =812.336 grad(E)=68.352 E(BOND)=294.142 E(ANGL)=356.403 | | E(IMPR)=80.311 E(VDW )=18.476 E(CDIH)=39.132 E(NOE )=23.873 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1648.009 E(kin)=790.590 temperature=985.981 | | Etotal =857.419 grad(E)=72.204 E(BOND)=333.117 E(ANGL)=371.926 | | E(IMPR)=80.288 E(VDW )=20.498 E(CDIH)=38.359 E(NOE )=13.230 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1648.561 E(kin)=819.161 temperature=1021.612 | | Etotal =829.401 grad(E)=68.044 E(BOND)=274.748 E(ANGL)=377.382 | | E(IMPR)=87.657 E(VDW )=20.490 E(CDIH)=48.613 E(NOE )=20.510 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1658.808 E(kin)=786.746 temperature=981.187 | | Etotal =872.062 grad(E)=69.794 E(BOND)=311.868 E(ANGL)=382.182 | | E(IMPR)=78.905 E(VDW )=21.427 E(CDIH)=49.145 E(NOE )=28.534 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1640.565 E(kin)=815.791 temperature=1017.410 | | Etotal =824.773 grad(E)=70.264 E(BOND)=305.538 E(ANGL)=365.814 | | E(IMPR)=80.767 E(VDW )=23.685 E(CDIH)=36.839 E(NOE )=12.130 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1644.661 E(kin)=850.758 temperature=1061.019 | | Etotal =793.903 grad(E)=66.365 E(BOND)=279.872 E(ANGL)=344.648 | | E(IMPR)=81.386 E(VDW )=23.881 E(CDIH)=42.301 E(NOE )=21.815 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1634.477 E(kin)=828.372 temperature=1033.100 | | Etotal =806.104 grad(E)=66.134 E(BOND)=268.617 E(ANGL)=387.730 | | E(IMPR)=73.088 E(VDW )=24.418 E(CDIH)=39.149 E(NOE )=13.102 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1616.495 E(kin)=829.379 temperature=1034.355 | | Etotal =787.116 grad(E)=67.764 E(BOND)=293.970 E(ANGL)=339.687 | | E(IMPR)=79.497 E(VDW )=24.037 E(CDIH)=34.407 E(NOE )=15.518 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1639.931 E(kin)=806.301 temperature=1005.574 | | Etotal =833.631 grad(E)=69.338 E(BOND)=314.223 E(ANGL)=349.805 | | E(IMPR)=95.789 E(VDW )=21.787 E(CDIH)=33.476 E(NOE )=18.551 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1645.054 E(kin)=787.395 temperature=981.996 | | Etotal =857.659 grad(E)=68.952 E(BOND)=300.952 E(ANGL)=396.119 | | E(IMPR)=80.078 E(VDW )=18.827 E(CDIH)=53.090 E(NOE )=8.593 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1628.878 E(kin)=795.630 temperature=992.266 | | Etotal =833.248 grad(E)=68.168 E(BOND)=276.176 E(ANGL)=387.696 | | E(IMPR)=89.841 E(VDW )=16.922 E(CDIH)=47.372 E(NOE )=15.241 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1640.013 E(kin)=765.550 temperature=954.752 | | Etotal =874.463 grad(E)=71.048 E(BOND)=287.901 E(ANGL)=438.674 | | E(IMPR)=81.088 E(VDW )=17.319 E(CDIH)=36.495 E(NOE )=12.987 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1666.067 E(kin)=794.620 temperature=991.006 | | Etotal =871.447 grad(E)=71.159 E(BOND)=299.728 E(ANGL)=426.693 | | E(IMPR)=78.691 E(VDW )=17.477 E(CDIH)=33.227 E(NOE )=15.631 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1635.958 E(kin)=793.452 temperature=989.550 | | Etotal =842.506 grad(E)=71.727 E(BOND)=298.007 E(ANGL)=396.677 | | E(IMPR)=88.973 E(VDW )=17.525 E(CDIH)=31.451 E(NOE )=9.872 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1624.045 E(kin)=771.775 temperature=962.515 | | Etotal =852.270 grad(E)=72.913 E(BOND)=347.295 E(ANGL)=358.943 | | E(IMPR)=70.907 E(VDW )=17.818 E(CDIH)=34.039 E(NOE )=23.267 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1642.372 E(kin)=807.681 temperature=1007.295 | | Etotal =834.691 grad(E)=69.071 E(BOND)=267.871 E(ANGL)=419.998 | | E(IMPR)=82.868 E(VDW )=18.793 E(CDIH)=33.035 E(NOE )=12.126 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1652.538 E(kin)=793.708 temperature=989.869 | | Etotal =858.829 grad(E)=72.204 E(BOND)=295.316 E(ANGL)=404.822 | | E(IMPR)=82.680 E(VDW )=19.680 E(CDIH)=35.713 E(NOE )=20.618 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1670.240 E(kin)=782.402 temperature=975.768 | | Etotal =887.838 grad(E)=72.921 E(BOND)=297.254 E(ANGL)=418.181 | | E(IMPR)=95.455 E(VDW )=20.333 E(CDIH)=39.675 E(NOE )=16.940 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1623.277 E(kin)=814.350 temperature=1015.612 | | Etotal =808.928 grad(E)=69.552 E(BOND)=268.900 E(ANGL)=375.061 | | E(IMPR)=95.165 E(VDW )=22.120 E(CDIH)=31.395 E(NOE )=16.287 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1617.191 E(kin)=810.975 temperature=1011.403 | | Etotal =806.216 grad(E)=69.689 E(BOND)=298.671 E(ANGL)=373.023 | | E(IMPR)=71.028 E(VDW )=24.054 E(CDIH)=26.669 E(NOE )=12.771 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1620.695 E(kin)=791.629 temperature=987.276 | | Etotal =829.066 grad(E)=71.741 E(BOND)=311.515 E(ANGL)=354.874 | | E(IMPR)=80.226 E(VDW )=25.245 E(CDIH)=27.601 E(NOE )=29.604 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1641.364 E(kin)=817.120 temperature=1019.067 | | Etotal =824.244 grad(E)=69.321 E(BOND)=297.311 E(ANGL)=376.921 | | E(IMPR)=63.018 E(VDW )=24.938 E(CDIH)=26.290 E(NOE )=35.765 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1638.137 E(kin)=780.854 temperature=973.838 | | Etotal =857.283 grad(E)=76.158 E(BOND)=300.563 E(ANGL)=413.720 | | E(IMPR)=69.903 E(VDW )=23.990 E(CDIH)=25.523 E(NOE )=23.584 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1645.741 E(kin)=849.231 temperature=1059.115 | | Etotal =796.509 grad(E)=70.097 E(BOND)=289.442 E(ANGL)=367.836 | | E(IMPR)=64.980 E(VDW )=23.615 E(CDIH)=25.103 E(NOE )=25.533 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1631.055 E(kin)=813.675 temperature=1014.770 | | Etotal =817.380 grad(E)=68.693 E(BOND)=293.719 E(ANGL)=378.905 | | E(IMPR)=68.938 E(VDW )=22.613 E(CDIH)=29.534 E(NOE )=23.671 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1623.855 E(kin)=819.796 temperature=1022.405 | | Etotal =804.058 grad(E)=72.276 E(BOND)=276.832 E(ANGL)=379.959 | | E(IMPR)=74.404 E(VDW )=21.682 E(CDIH)=28.441 E(NOE )=22.740 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1607.215 E(kin)=804.169 temperature=1002.915 | | Etotal =803.046 grad(E)=71.621 E(BOND)=287.604 E(ANGL)=372.580 | | E(IMPR)=80.741 E(VDW )=22.207 E(CDIH)=22.256 E(NOE )=17.658 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1610.441 E(kin)=834.954 temperature=1041.308 | | Etotal =775.487 grad(E)=71.294 E(BOND)=292.491 E(ANGL)=335.034 | | E(IMPR)=79.572 E(VDW )=21.790 E(CDIH)=22.969 E(NOE )=23.631 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1605.922 E(kin)=812.552 temperature=1013.370 | | Etotal =793.370 grad(E)=72.384 E(BOND)=308.710 E(ANGL)=354.652 | | E(IMPR)=59.819 E(VDW )=18.899 E(CDIH)=23.463 E(NOE )=27.828 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1617.666 E(kin)=768.854 temperature=958.872 | | Etotal =848.812 grad(E)=73.527 E(BOND)=335.419 E(ANGL)=387.655 | | E(IMPR)=61.953 E(VDW )=17.358 E(CDIH)=22.537 E(NOE )=23.890 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1625.375 E(kin)=806.363 temperature=1005.651 | | Etotal =819.012 grad(E)=71.463 E(BOND)=299.257 E(ANGL)=378.030 | | E(IMPR)=76.599 E(VDW )=17.094 E(CDIH)=26.351 E(NOE )=21.682 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1613.465 E(kin)=829.609 temperature=1034.643 | | Etotal =783.856 grad(E)=68.970 E(BOND)=255.931 E(ANGL)=380.304 | | E(IMPR)=75.823 E(VDW )=17.279 E(CDIH)=29.593 E(NOE )=24.926 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1624.892 E(kin)=756.093 temperature=942.958 | | Etotal =868.798 grad(E)=73.309 E(BOND)=327.153 E(ANGL)=376.153 | | E(IMPR)=101.989 E(VDW )=18.252 E(CDIH)=27.386 E(NOE )=17.865 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1611.312 E(kin)=816.080 temperature=1017.770 | | Etotal =795.232 grad(E)=69.950 E(BOND)=294.174 E(ANGL)=369.625 | | E(IMPR)=61.524 E(VDW )=17.375 E(CDIH)=22.641 E(NOE )=29.893 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2885.837 E(kin)=809.214 temperature=1009.208 | | Etotal =2076.623 grad(E)=163.238 E(BOND)=263.860 E(ANGL)=998.785 | | E(IMPR)=757.718 E(VDW )=16.993 E(CDIH)=19.983 E(NOE )=19.283 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1823.791 E(kin)=853.229 temperature=1064.100 | | Etotal =970.562 grad(E)=105.371 E(BOND)=305.761 E(ANGL)=435.653 | | E(IMPR)=166.841 E(VDW )=17.671 E(CDIH)=15.225 E(NOE )=29.411 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1757.878 E(kin)=857.158 temperature=1069.000 | | Etotal =900.720 grad(E)=105.492 E(BOND)=268.295 E(ANGL)=385.147 | | E(IMPR)=176.474 E(VDW )=17.595 E(CDIH)=22.366 E(NOE )=30.843 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1770.232 E(kin)=802.468 temperature=1000.793 | | Etotal =967.764 grad(E)=112.773 E(BOND)=271.192 E(ANGL)=446.426 | | E(IMPR)=189.816 E(VDW )=15.577 E(CDIH)=18.114 E(NOE )=26.638 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1765.772 E(kin)=813.699 temperature=1014.800 | | Etotal =952.073 grad(E)=109.846 E(BOND)=319.580 E(ANGL)=419.046 | | E(IMPR)=146.293 E(VDW )=15.840 E(CDIH)=16.372 E(NOE )=34.944 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1720.335 E(kin)=803.297 temperature=1001.827 | | Etotal =917.038 grad(E)=100.504 E(BOND)=257.302 E(ANGL)=438.884 | | E(IMPR)=161.591 E(VDW )=14.692 E(CDIH)=17.322 E(NOE )=27.247 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1731.136 E(kin)=758.472 temperature=945.924 | | Etotal =972.664 grad(E)=110.640 E(BOND)=296.506 E(ANGL)=470.279 | | E(IMPR)=143.296 E(VDW )=14.431 E(CDIH)=17.845 E(NOE )=30.307 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1737.448 E(kin)=829.943 temperature=1035.059 | | Etotal =907.505 grad(E)=105.608 E(BOND)=272.881 E(ANGL)=394.268 | | E(IMPR)=177.353 E(VDW )=15.377 E(CDIH)=18.447 E(NOE )=29.179 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1760.326 E(kin)=771.328 temperature=961.957 | | Etotal =988.998 grad(E)=112.197 E(BOND)=321.428 E(ANGL)=456.933 | | E(IMPR)=155.499 E(VDW )=17.663 E(CDIH)=17.215 E(NOE )=20.260 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1750.203 E(kin)=834.128 temperature=1040.278 | | Etotal =916.075 grad(E)=101.358 E(BOND)=257.237 E(ANGL)=458.935 | | E(IMPR)=140.065 E(VDW )=17.550 E(CDIH)=16.533 E(NOE )=25.754 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1732.407 E(kin)=800.297 temperature=998.086 | | Etotal =932.110 grad(E)=110.033 E(BOND)=244.094 E(ANGL)=462.695 | | E(IMPR)=170.977 E(VDW )=15.088 E(CDIH)=11.377 E(NOE )=27.879 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1754.845 E(kin)=829.973 temperature=1035.096 | | Etotal =924.871 grad(E)=104.362 E(BOND)=293.847 E(ANGL)=423.344 | | E(IMPR)=131.796 E(VDW )=14.843 E(CDIH)=22.362 E(NOE )=38.679 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1728.304 E(kin)=825.185 temperature=1029.125 | | Etotal =903.119 grad(E)=101.365 E(BOND)=292.364 E(ANGL)=430.604 | | E(IMPR)=118.212 E(VDW )=14.670 E(CDIH)=15.743 E(NOE )=31.525 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1720.589 E(kin)=780.849 temperature=973.831 | | Etotal =939.740 grad(E)=107.036 E(BOND)=358.720 E(ANGL)=400.034 | | E(IMPR)=123.440 E(VDW )=15.936 E(CDIH)=10.458 E(NOE )=31.152 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1734.310 E(kin)=801.498 temperature=999.584 | | Etotal =932.812 grad(E)=105.148 E(BOND)=282.258 E(ANGL)=464.371 | | E(IMPR)=130.367 E(VDW )=16.382 E(CDIH)=12.657 E(NOE )=26.778 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1706.569 E(kin)=829.754 temperature=1034.824 | | Etotal =876.815 grad(E)=105.195 E(BOND)=283.515 E(ANGL)=411.055 | | E(IMPR)=140.313 E(VDW )=15.361 E(CDIH)=11.356 E(NOE )=15.214 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1692.893 E(kin)=779.548 temperature=972.209 | | Etotal =913.345 grad(E)=102.054 E(BOND)=301.687 E(ANGL)=439.466 | | E(IMPR)=121.527 E(VDW )=13.948 E(CDIH)=16.443 E(NOE )=20.273 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1696.226 E(kin)=785.157 temperature=979.205 | | Etotal =911.069 grad(E)=101.393 E(BOND)=317.974 E(ANGL)=409.724 | | E(IMPR)=141.920 E(VDW )=13.313 E(CDIH)=15.866 E(NOE )=12.273 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1696.917 E(kin)=794.864 temperature=991.310 | | Etotal =902.053 grad(E)=104.190 E(BOND)=290.404 E(ANGL)=431.508 | | E(IMPR)=120.068 E(VDW )=13.991 E(CDIH)=15.395 E(NOE )=30.688 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1697.432 E(kin)=814.856 temperature=1016.243 | | Etotal =882.577 grad(E)=100.049 E(BOND)=262.425 E(ANGL)=448.327 | | E(IMPR)=115.804 E(VDW )=14.294 E(CDIH)=14.960 E(NOE )=26.766 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1692.379 E(kin)=812.540 temperature=1013.355 | | Etotal =879.839 grad(E)=102.900 E(BOND)=276.716 E(ANGL)=418.125 | | E(IMPR)=131.207 E(VDW )=13.933 E(CDIH)=15.059 E(NOE )=24.799 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1669.416 E(kin)=833.682 temperature=1039.722 | | Etotal =835.734 grad(E)=97.454 E(BOND)=274.169 E(ANGL)=395.795 | | E(IMPR)=105.406 E(VDW )=14.789 E(CDIH)=13.172 E(NOE )=32.403 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1684.961 E(kin)=799.191 temperature=996.707 | | Etotal =885.770 grad(E)=102.654 E(BOND)=239.010 E(ANGL)=426.730 | | E(IMPR)=157.203 E(VDW )=18.015 E(CDIH)=12.942 E(NOE )=31.870 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1708.444 E(kin)=768.362 temperature=958.259 | | Etotal =940.082 grad(E)=105.440 E(BOND)=326.372 E(ANGL)=450.332 | | E(IMPR)=117.078 E(VDW )=18.868 E(CDIH)=18.047 E(NOE )=9.386 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1699.238 E(kin)=786.616 temperature=981.023 | | Etotal =912.622 grad(E)=102.009 E(BOND)=312.296 E(ANGL)=411.458 | | E(IMPR)=130.710 E(VDW )=18.390 E(CDIH)=17.530 E(NOE )=22.239 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1702.803 E(kin)=810.761 temperature=1011.136 | | Etotal =892.042 grad(E)=105.928 E(BOND)=292.684 E(ANGL)=409.512 | | E(IMPR)=128.567 E(VDW )=17.141 E(CDIH)=18.328 E(NOE )=25.810 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1710.716 E(kin)=758.313 temperature=945.726 | | Etotal =952.403 grad(E)=106.795 E(BOND)=284.419 E(ANGL)=481.018 | | E(IMPR)=134.353 E(VDW )=15.551 E(CDIH)=18.053 E(NOE )=19.010 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1714.075 E(kin)=800.304 temperature=998.095 | | Etotal =913.771 grad(E)=104.495 E(BOND)=291.832 E(ANGL)=378.920 | | E(IMPR)=171.881 E(VDW )=14.569 E(CDIH)=15.611 E(NOE )=40.958 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1730.323 E(kin)=798.321 temperature=995.622 | | Etotal =932.002 grad(E)=104.777 E(BOND)=288.914 E(ANGL)=476.324 | | E(IMPR)=98.506 E(VDW )=15.582 E(CDIH)=16.098 E(NOE )=36.578 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1729.789 E(kin)=823.915 temperature=1027.541 | | Etotal =905.875 grad(E)=107.606 E(BOND)=300.560 E(ANGL)=416.010 | | E(IMPR)=130.753 E(VDW )=15.736 E(CDIH)=18.060 E(NOE )=24.756 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1713.351 E(kin)=787.204 temperature=981.757 | | Etotal =926.147 grad(E)=106.536 E(BOND)=299.762 E(ANGL)=437.024 | | E(IMPR)=137.454 E(VDW )=16.868 E(CDIH)=17.070 E(NOE )=17.969 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1724.353 E(kin)=805.343 temperature=1004.380 | | Etotal =919.010 grad(E)=103.878 E(BOND)=334.416 E(ANGL)=410.130 | | E(IMPR)=115.223 E(VDW )=17.896 E(CDIH)=17.409 E(NOE )=23.936 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1716.863 E(kin)=803.803 temperature=1002.458 | | Etotal =913.061 grad(E)=104.591 E(BOND)=305.505 E(ANGL)=447.993 | | E(IMPR)=104.943 E(VDW )=18.297 E(CDIH)=12.513 E(NOE )=23.809 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1712.060 E(kin)=790.348 temperature=985.678 | | Etotal =921.712 grad(E)=104.930 E(BOND)=311.575 E(ANGL)=443.962 | | E(IMPR)=117.669 E(VDW )=19.564 E(CDIH)=11.302 E(NOE )=17.640 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1678.211 E(kin)=755.529 temperature=942.254 | | Etotal =922.682 grad(E)=104.604 E(BOND)=329.057 E(ANGL)=422.562 | | E(IMPR)=124.480 E(VDW )=18.010 E(CDIH)=15.818 E(NOE )=12.755 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1691.303 E(kin)=864.252 temperature=1077.847 | | Etotal =827.051 grad(E)=99.864 E(BOND)=264.838 E(ANGL)=396.174 | | E(IMPR)=114.759 E(VDW )=18.451 E(CDIH)=16.543 E(NOE )=16.285 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1710.444 E(kin)=795.180 temperature=991.704 | | Etotal =915.264 grad(E)=102.278 E(BOND)=273.846 E(ANGL)=473.286 | | E(IMPR)=112.120 E(VDW )=19.258 E(CDIH)=16.165 E(NOE )=20.590 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1708.629 E(kin)=862.659 temperature=1075.860 | | Etotal =845.971 grad(E)=99.408 E(BOND)=276.163 E(ANGL)=407.061 | | E(IMPR)=97.003 E(VDW )=18.016 E(CDIH)=17.377 E(NOE )=30.351 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1714.447 E(kin)=792.495 temperature=988.356 | | Etotal =921.952 grad(E)=103.942 E(BOND)=314.712 E(ANGL)=425.192 | | E(IMPR)=128.903 E(VDW )=16.744 E(CDIH)=17.503 E(NOE )=18.898 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1701.611 E(kin)=824.791 temperature=1028.634 | | Etotal =876.820 grad(E)=103.129 E(BOND)=252.446 E(ANGL)=430.383 | | E(IMPR)=137.972 E(VDW )=16.703 E(CDIH)=17.781 E(NOE )=21.534 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1699.678 E(kin)=777.087 temperature=969.140 | | Etotal =922.591 grad(E)=104.213 E(BOND)=311.383 E(ANGL)=439.776 | | E(IMPR)=114.122 E(VDW )=17.662 E(CDIH)=22.522 E(NOE )=17.125 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1710.745 E(kin)=792.439 temperature=988.286 | | Etotal =918.306 grad(E)=102.740 E(BOND)=296.830 E(ANGL)=417.828 | | E(IMPR)=125.525 E(VDW )=20.832 E(CDIH)=23.291 E(NOE )=33.999 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1722.817 E(kin)=794.563 temperature=990.935 | | Etotal =928.254 grad(E)=102.968 E(BOND)=300.223 E(ANGL)=434.552 | | E(IMPR)=126.359 E(VDW )=22.209 E(CDIH)=19.989 E(NOE )=24.920 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1705.110 E(kin)=810.384 temperature=1010.666 | | Etotal =894.726 grad(E)=104.190 E(BOND)=292.258 E(ANGL)=428.891 | | E(IMPR)=115.909 E(VDW )=22.234 E(CDIH)=17.636 E(NOE )=17.799 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1700.688 E(kin)=770.026 temperature=960.334 | | Etotal =930.662 grad(E)=103.913 E(BOND)=341.123 E(ANGL)=415.375 | | E(IMPR)=121.061 E(VDW )=19.386 E(CDIH)=18.409 E(NOE )=15.307 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1713.674 E(kin)=776.602 temperature=968.535 | | Etotal =937.072 grad(E)=103.951 E(BOND)=307.472 E(ANGL)=441.119 | | E(IMPR)=122.040 E(VDW )=18.580 E(CDIH)=16.105 E(NOE )=31.756 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1723.382 E(kin)=816.781 temperature=1018.645 | | Etotal =906.601 grad(E)=99.001 E(BOND)=291.385 E(ANGL)=462.847 | | E(IMPR)=86.269 E(VDW )=18.838 E(CDIH)=12.366 E(NOE )=34.897 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1683.636 E(kin)=812.218 temperature=1012.953 | | Etotal =871.418 grad(E)=98.736 E(BOND)=254.845 E(ANGL)=435.486 | | E(IMPR)=129.106 E(VDW )=18.510 E(CDIH)=11.342 E(NOE )=22.129 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1694.034 E(kin)=804.351 temperature=1003.142 | | Etotal =889.683 grad(E)=100.496 E(BOND)=312.156 E(ANGL)=409.688 | | E(IMPR)=104.517 E(VDW )=19.400 E(CDIH)=11.034 E(NOE )=32.888 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1713.471 E(kin)=796.887 temperature=993.833 | | Etotal =916.584 grad(E)=105.724 E(BOND)=274.382 E(ANGL)=464.144 | | E(IMPR)=121.233 E(VDW )=19.735 E(CDIH)=14.345 E(NOE )=22.747 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1719.387 E(kin)=845.161 temperature=1054.038 | | Etotal =874.226 grad(E)=100.815 E(BOND)=274.571 E(ANGL)=453.065 | | E(IMPR)=93.062 E(VDW )=18.523 E(CDIH)=14.144 E(NOE )=20.859 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1721.543 E(kin)=785.749 temperature=979.943 | | Etotal =935.794 grad(E)=105.211 E(BOND)=324.141 E(ANGL)=410.299 | | E(IMPR)=133.854 E(VDW )=16.386 E(CDIH)=12.532 E(NOE )=38.582 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1692.515 E(kin)=828.255 temperature=1032.953 | | Etotal =864.261 grad(E)=101.682 E(BOND)=316.976 E(ANGL)=378.755 | | E(IMPR)=116.294 E(VDW )=14.940 E(CDIH)=12.651 E(NOE )=24.646 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1697.962 E(kin)=800.538 temperature=998.387 | | Etotal =897.424 grad(E)=99.960 E(BOND)=326.521 E(ANGL)=387.934 | | E(IMPR)=115.512 E(VDW )=13.919 E(CDIH)=15.833 E(NOE )=37.704 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1702.174 E(kin)=776.499 temperature=968.406 | | Etotal =925.675 grad(E)=105.697 E(BOND)=310.891 E(ANGL)=430.726 | | E(IMPR)=139.654 E(VDW )=13.398 E(CDIH)=16.814 E(NOE )=14.192 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1710.654 E(kin)=819.507 temperature=1022.044 | | Etotal =891.146 grad(E)=102.364 E(BOND)=295.333 E(ANGL)=422.016 | | E(IMPR)=117.263 E(VDW )=14.785 E(CDIH)=19.979 E(NOE )=21.770 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1710.404 E(kin)=819.739 temperature=1022.333 | | Etotal =890.665 grad(E)=102.565 E(BOND)=269.852 E(ANGL)=435.966 | | E(IMPR)=133.895 E(VDW )=15.269 E(CDIH)=15.057 E(NOE )=20.627 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1706.125 E(kin)=796.920 temperature=993.875 | | Etotal =909.204 grad(E)=101.788 E(BOND)=292.386 E(ANGL)=433.743 | | E(IMPR)=123.429 E(VDW )=17.904 E(CDIH)=16.705 E(NOE )=25.038 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1708.936 E(kin)=803.435 temperature=1002.000 | | Etotal =905.501 grad(E)=103.707 E(BOND)=290.096 E(ANGL)=452.332 | | E(IMPR)=109.267 E(VDW )=19.464 E(CDIH)=15.932 E(NOE )=18.410 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1730.329 E(kin)=803.189 temperature=1001.693 | | Etotal =927.140 grad(E)=105.166 E(BOND)=355.311 E(ANGL)=421.204 | | E(IMPR)=91.314 E(VDW )=20.031 E(CDIH)=12.798 E(NOE )=26.481 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1699.882 E(kin)=813.721 temperature=1014.828 | | Etotal =886.160 grad(E)=102.299 E(BOND)=298.590 E(ANGL)=403.090 | | E(IMPR)=120.010 E(VDW )=20.319 E(CDIH)=11.806 E(NOE )=32.346 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1692.086 E(kin)=811.294 temperature=1011.801 | | Etotal =880.791 grad(E)=97.464 E(BOND)=297.757 E(ANGL)=407.536 | | E(IMPR)=118.790 E(VDW )=20.960 E(CDIH)=13.214 E(NOE )=22.534 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1717.844 E(kin)=797.547 temperature=994.657 | | Etotal =920.297 grad(E)=104.051 E(BOND)=311.332 E(ANGL)=435.137 | | E(IMPR)=113.939 E(VDW )=23.633 E(CDIH)=17.301 E(NOE )=18.955 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1703.129 E(kin)=778.722 temperature=971.179 | | Etotal =924.407 grad(E)=105.590 E(BOND)=311.004 E(ANGL)=430.560 | | E(IMPR)=115.531 E(VDW )=22.140 E(CDIH)=18.141 E(NOE )=27.030 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1708.327 E(kin)=813.509 temperature=1014.564 | | Etotal =894.818 grad(E)=103.983 E(BOND)=270.271 E(ANGL)=451.441 | | E(IMPR)=102.742 E(VDW )=23.608 E(CDIH)=14.654 E(NOE )=32.102 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1708.337 E(kin)=747.223 temperature=931.896 | | Etotal =961.114 grad(E)=107.156 E(BOND)=304.571 E(ANGL)=466.263 | | E(IMPR)=131.346 E(VDW )=24.439 E(CDIH)=17.150 E(NOE )=17.345 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1705.816 E(kin)=854.365 temperature=1065.516 | | Etotal =851.451 grad(E)=100.201 E(BOND)=288.588 E(ANGL)=397.963 | | E(IMPR)=91.006 E(VDW )=24.000 E(CDIH)=21.468 E(NOE )=28.427 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1707.761 E(kin)=789.270 temperature=984.333 | | Etotal =918.492 grad(E)=96.552 E(BOND)=327.329 E(ANGL)=423.337 | | E(IMPR)=101.456 E(VDW )=22.855 E(CDIH)=14.492 E(NOE )=29.022 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1726.173 E(kin)=814.968 temperature=1016.384 | | Etotal =911.204 grad(E)=103.384 E(BOND)=250.260 E(ANGL)=398.545 | | E(IMPR)=178.644 E(VDW )=22.591 E(CDIH)=13.102 E(NOE )=48.063 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1730.098 E(kin)=847.120 temperature=1056.481 | | Etotal =882.978 grad(E)=99.925 E(BOND)=261.747 E(ANGL)=403.352 | | E(IMPR)=138.866 E(VDW )=24.178 E(CDIH)=12.650 E(NOE )=42.184 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1705.525 E(kin)=824.959 temperature=1028.844 | | Etotal =880.566 grad(E)=97.614 E(BOND)=331.895 E(ANGL)=383.297 | | E(IMPR)=105.601 E(VDW )=23.727 E(CDIH)=14.371 E(NOE )=21.674 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1716.376 E(kin)=745.286 temperature=929.480 | | Etotal =971.089 grad(E)=106.371 E(BOND)=293.318 E(ANGL)=474.605 | | E(IMPR)=147.664 E(VDW )=24.452 E(CDIH)=12.201 E(NOE )=18.850 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1719.596 E(kin)=835.476 temperature=1041.960 | | Etotal =884.119 grad(E)=100.680 E(BOND)=275.680 E(ANGL)=431.540 | | E(IMPR)=122.225 E(VDW )=22.780 E(CDIH)=12.748 E(NOE )=19.145 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1732.154 E(kin)=757.934 temperature=945.253 | | Etotal =974.220 grad(E)=108.427 E(BOND)=311.799 E(ANGL)=444.858 | | E(IMPR)=142.421 E(VDW )=23.060 E(CDIH)=13.595 E(NOE )=38.488 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1720.195 E(kin)=814.610 temperature=1015.936 | | Etotal =905.585 grad(E)=103.118 E(BOND)=287.056 E(ANGL)=435.199 | | E(IMPR)=124.860 E(VDW )=22.419 E(CDIH)=14.594 E(NOE )=21.457 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1743.376 E(kin)=764.942 temperature=953.993 | | Etotal =978.434 grad(E)=104.987 E(BOND)=295.872 E(ANGL)=486.055 | | E(IMPR)=131.023 E(VDW )=23.401 E(CDIH)=22.248 E(NOE )=19.835 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1759.422 E(kin)=846.252 temperature=1055.399 | | Etotal =913.170 grad(E)=106.921 E(BOND)=296.628 E(ANGL)=435.256 | | E(IMPR)=99.908 E(VDW )=23.341 E(CDIH)=28.274 E(NOE )=29.762 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1728.102 E(kin)=806.210 temperature=1005.460 | | Etotal =921.892 grad(E)=105.535 E(BOND)=339.661 E(ANGL)=406.370 | | E(IMPR)=101.994 E(VDW )=23.196 E(CDIH)=25.264 E(NOE )=25.406 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1731.757 E(kin)=813.546 temperature=1014.609 | | Etotal =918.212 grad(E)=102.775 E(BOND)=301.402 E(ANGL)=428.263 | | E(IMPR)=110.031 E(VDW )=22.696 E(CDIH)=28.183 E(NOE )=27.636 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1722.398 E(kin)=831.630 temperature=1037.163 | | Etotal =890.767 grad(E)=100.427 E(BOND)=272.502 E(ANGL)=437.534 | | E(IMPR)=111.474 E(VDW )=21.900 E(CDIH)=22.154 E(NOE )=25.203 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1715.994 E(kin)=820.191 temperature=1022.897 | | Etotal =895.803 grad(E)=100.801 E(BOND)=299.400 E(ANGL)=419.033 | | E(IMPR)=116.425 E(VDW )=21.462 E(CDIH)=19.894 E(NOE )=19.590 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1711.999 E(kin)=785.202 temperature=979.261 | | Etotal =926.797 grad(E)=99.854 E(BOND)=273.573 E(ANGL)=449.561 | | E(IMPR)=133.720 E(VDW )=22.842 E(CDIH)=29.303 E(NOE )=17.798 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1737.557 E(kin)=804.889 temperature=1003.813 | | Etotal =932.669 grad(E)=100.313 E(BOND)=335.450 E(ANGL)=411.019 | | E(IMPR)=112.836 E(VDW )=22.675 E(CDIH)=27.250 E(NOE )=23.439 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1735.124 E(kin)=848.171 temperature=1057.792 | | Etotal =886.953 grad(E)=100.274 E(BOND)=255.004 E(ANGL)=438.821 | | E(IMPR)=129.150 E(VDW )=23.268 E(CDIH)=24.058 E(NOE )=16.653 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1719.779 E(kin)=820.099 temperature=1022.782 | | Etotal =899.680 grad(E)=103.552 E(BOND)=282.427 E(ANGL)=430.461 | | E(IMPR)=111.036 E(VDW )=21.756 E(CDIH)=22.773 E(NOE )=31.225 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1718.943 E(kin)=828.179 temperature=1032.860 | | Etotal =890.764 grad(E)=104.296 E(BOND)=319.424 E(ANGL)=397.366 | | E(IMPR)=114.122 E(VDW )=21.147 E(CDIH)=17.249 E(NOE )=21.457 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1712.204 E(kin)=810.193 temperature=1010.428 | | Etotal =902.011 grad(E)=104.311 E(BOND)=274.335 E(ANGL)=452.151 | | E(IMPR)=110.608 E(VDW )=20.438 E(CDIH)=23.452 E(NOE )=21.028 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1709.860 E(kin)=777.965 temperature=970.235 | | Etotal =931.896 grad(E)=104.459 E(BOND)=314.969 E(ANGL)=429.926 | | E(IMPR)=128.830 E(VDW )=20.664 E(CDIH)=20.744 E(NOE )=16.764 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1722.903 E(kin)=781.724 temperature=974.923 | | Etotal =941.179 grad(E)=104.830 E(BOND)=320.987 E(ANGL)=427.556 | | E(IMPR)=128.940 E(VDW )=21.222 E(CDIH)=19.485 E(NOE )=22.989 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1691.215 E(kin)=833.151 temperature=1039.060 | | Etotal =858.063 grad(E)=97.378 E(BOND)=258.564 E(ANGL)=430.088 | | E(IMPR)=107.741 E(VDW )=21.369 E(CDIH)=18.622 E(NOE )=21.679 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1716.897 E(kin)=783.769 temperature=977.473 | | Etotal =933.129 grad(E)=105.614 E(BOND)=321.459 E(ANGL)=432.707 | | E(IMPR)=117.429 E(VDW )=21.846 E(CDIH)=22.678 E(NOE )=17.010 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1702.067 E(kin)=828.095 temperature=1032.755 | | Etotal =873.972 grad(E)=98.422 E(BOND)=299.925 E(ANGL)=426.528 | | E(IMPR)=86.720 E(VDW )=22.671 E(CDIH)=19.524 E(NOE )=18.604 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1696.886 E(kin)=806.453 temperature=1005.763 | | Etotal =890.433 grad(E)=98.763 E(BOND)=271.410 E(ANGL)=429.590 | | E(IMPR)=124.029 E(VDW )=23.811 E(CDIH)=15.534 E(NOE )=26.060 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1704.989 E(kin)=771.238 temperature=961.846 | | Etotal =933.750 grad(E)=103.594 E(BOND)=331.401 E(ANGL)=429.168 | | E(IMPR)=111.088 E(VDW )=25.178 E(CDIH)=14.237 E(NOE )=22.678 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1718.792 E(kin)=741.607 temperature=924.891 | | Etotal =977.185 grad(E)=105.042 E(BOND)=328.506 E(ANGL)=451.976 | | E(IMPR)=132.582 E(VDW )=25.447 E(CDIH)=16.253 E(NOE )=22.421 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1733.571 E(kin)=827.240 temperature=1031.688 | | Etotal =906.331 grad(E)=98.696 E(BOND)=273.718 E(ANGL)=455.880 | | E(IMPR)=105.144 E(VDW )=24.622 E(CDIH)=14.575 E(NOE )=32.392 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1717.876 E(kin)=822.044 temperature=1025.208 | | Etotal =895.832 grad(E)=101.471 E(BOND)=284.703 E(ANGL)=420.937 | | E(IMPR)=125.943 E(VDW )=24.470 E(CDIH)=12.601 E(NOE )=27.179 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1693.942 E(kin)=794.652 temperature=991.046 | | Etotal =899.290 grad(E)=96.859 E(BOND)=344.498 E(ANGL)=406.599 | | E(IMPR)=88.093 E(VDW )=25.317 E(CDIH)=15.940 E(NOE )=18.843 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1705.036 E(kin)=819.006 temperature=1021.419 | | Etotal =886.031 grad(E)=100.269 E(BOND)=317.703 E(ANGL)=418.698 | | E(IMPR)=85.807 E(VDW )=23.053 E(CDIH)=21.577 E(NOE )=19.192 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1721.869 E(kin)=822.615 temperature=1025.920 | | Etotal =899.253 grad(E)=103.850 E(BOND)=264.676 E(ANGL)=451.280 | | E(IMPR)=121.367 E(VDW )=24.228 E(CDIH)=24.824 E(NOE )=12.878 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1697.724 E(kin)=819.113 temperature=1021.553 | | Etotal =878.611 grad(E)=100.336 E(BOND)=277.975 E(ANGL)=439.597 | | E(IMPR)=93.354 E(VDW )=23.697 E(CDIH)=21.367 E(NOE )=22.620 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1709.350 E(kin)=811.668 temperature=1012.268 | | Etotal =897.682 grad(E)=103.040 E(BOND)=297.424 E(ANGL)=432.406 | | E(IMPR)=111.281 E(VDW )=23.799 E(CDIH)=19.382 E(NOE )=13.390 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1710.902 E(kin)=810.085 temperature=1010.293 | | Etotal =900.817 grad(E)=98.851 E(BOND)=285.610 E(ANGL)=441.204 | | E(IMPR)=115.158 E(VDW )=22.646 E(CDIH)=14.038 E(NOE )=22.161 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1700.487 E(kin)=785.431 temperature=979.547 | | Etotal =915.056 grad(E)=97.866 E(BOND)=312.370 E(ANGL)=422.472 | | E(IMPR)=115.112 E(VDW )=19.935 E(CDIH)=15.837 E(NOE )=29.330 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1716.657 E(kin)=784.807 temperature=978.768 | | Etotal =931.850 grad(E)=100.080 E(BOND)=305.446 E(ANGL)=456.038 | | E(IMPR)=112.197 E(VDW )=20.392 E(CDIH)=16.165 E(NOE )=21.612 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1695.620 E(kin)=784.707 temperature=978.643 | | Etotal =910.913 grad(E)=101.827 E(BOND)=332.971 E(ANGL)=409.452 | | E(IMPR)=114.175 E(VDW )=19.195 E(CDIH)=16.588 E(NOE )=18.532 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1726.420 E(kin)=875.535 temperature=1091.918 | | Etotal =850.885 grad(E)=98.140 E(BOND)=277.737 E(ANGL)=411.402 | | E(IMPR)=96.321 E(VDW )=19.233 E(CDIH)=22.430 E(NOE )=23.763 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1716.127 E(kin)=836.724 temperature=1043.515 | | Etotal =879.404 grad(E)=102.802 E(BOND)=293.672 E(ANGL)=411.737 | | E(IMPR)=114.075 E(VDW )=20.820 E(CDIH)=21.022 E(NOE )=18.077 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1693.269 E(kin)=836.845 temperature=1043.667 | | Etotal =856.424 grad(E)=99.713 E(BOND)=311.049 E(ANGL)=383.592 | | E(IMPR)=92.631 E(VDW )=20.435 E(CDIH)=25.087 E(NOE )=23.630 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1711.837 E(kin)=783.979 temperature=977.735 | | Etotal =927.858 grad(E)=103.588 E(BOND)=316.207 E(ANGL)=426.280 | | E(IMPR)=112.862 E(VDW )=20.137 E(CDIH)=27.929 E(NOE )=24.444 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1711.632 E(kin)=810.793 temperature=1011.176 | | Etotal =900.839 grad(E)=103.866 E(BOND)=259.814 E(ANGL)=454.629 | | E(IMPR)=125.177 E(VDW )=20.019 E(CDIH)=19.511 E(NOE )=21.689 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1707.387 E(kin)=774.311 temperature=965.678 | | Etotal =933.077 grad(E)=105.106 E(BOND)=295.607 E(ANGL)=471.326 | | E(IMPR)=104.030 E(VDW )=18.530 E(CDIH)=17.191 E(NOE )=26.392 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1743.425 E(kin)=777.476 temperature=969.625 | | Etotal =965.950 grad(E)=111.372 E(BOND)=316.891 E(ANGL)=457.933 | | E(IMPR)=133.743 E(VDW )=16.563 E(CDIH)=16.727 E(NOE )=24.092 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1713.128 E(kin)=787.611 temperature=982.265 | | Etotal =925.517 grad(E)=108.068 E(BOND)=313.700 E(ANGL)=438.734 | | E(IMPR)=115.095 E(VDW )=16.150 E(CDIH)=13.426 E(NOE )=28.413 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1702.443 E(kin)=802.773 temperature=1001.174 | | Etotal =899.670 grad(E)=103.130 E(BOND)=276.106 E(ANGL)=436.503 | | E(IMPR)=124.703 E(VDW )=15.724 E(CDIH)=13.833 E(NOE )=32.802 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1688.025 E(kin)=800.963 temperature=998.916 | | Etotal =887.062 grad(E)=101.961 E(BOND)=287.891 E(ANGL)=435.817 | | E(IMPR)=109.946 E(VDW )=17.158 E(CDIH)=10.039 E(NOE )=26.211 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1697.831 E(kin)=794.577 temperature=990.952 | | Etotal =903.255 grad(E)=103.897 E(BOND)=317.222 E(ANGL)=436.012 | | E(IMPR)=108.316 E(VDW )=17.623 E(CDIH)=8.688 E(NOE )=15.394 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1697.235 E(kin)=826.555 temperature=1030.834 | | Etotal =870.680 grad(E)=105.834 E(BOND)=294.096 E(ANGL)=416.567 | | E(IMPR)=103.012 E(VDW )=17.034 E(CDIH)=11.089 E(NOE )=28.882 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1685.144 E(kin)=804.477 temperature=1003.300 | | Etotal =880.667 grad(E)=106.700 E(BOND)=280.195 E(ANGL)=439.284 | | E(IMPR)=110.343 E(VDW )=16.521 E(CDIH)=8.582 E(NOE )=25.742 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1678.879 E(kin)=776.276 temperature=968.128 | | Etotal =902.603 grad(E)=104.917 E(BOND)=343.257 E(ANGL)=380.210 | | E(IMPR)=122.442 E(VDW )=16.458 E(CDIH)=14.306 E(NOE )=25.930 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1727.367 E(kin)=797.825 temperature=995.003 | | Etotal =929.542 grad(E)=109.376 E(BOND)=293.619 E(ANGL)=465.167 | | E(IMPR)=109.038 E(VDW )=17.112 E(CDIH)=15.414 E(NOE )=29.191 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1706.672 E(kin)=809.673 temperature=1009.780 | | Etotal =896.999 grad(E)=106.201 E(BOND)=307.214 E(ANGL)=409.863 | | E(IMPR)=111.884 E(VDW )=17.116 E(CDIH)=13.235 E(NOE )=37.687 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1697.056 E(kin)=738.458 temperature=920.964 | | Etotal =958.599 grad(E)=110.416 E(BOND)=303.990 E(ANGL)=485.395 | | E(IMPR)=114.917 E(VDW )=17.444 E(CDIH)=12.269 E(NOE )=24.585 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1693.299 E(kin)=806.074 temperature=1005.291 | | Etotal =887.225 grad(E)=106.852 E(BOND)=331.804 E(ANGL)=393.172 | | E(IMPR)=100.949 E(VDW )=17.884 E(CDIH)=18.668 E(NOE )=24.748 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1705.337 E(kin)=808.245 temperature=1007.998 | | Etotal =897.092 grad(E)=103.837 E(BOND)=311.308 E(ANGL)=407.264 | | E(IMPR)=109.504 E(VDW )=17.927 E(CDIH)=28.836 E(NOE )=22.253 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1689.704 E(kin)=850.791 temperature=1061.060 | | Etotal =838.912 grad(E)=95.143 E(BOND)=270.012 E(ANGL)=396.075 | | E(IMPR)=116.213 E(VDW )=18.383 E(CDIH)=16.751 E(NOE )=21.479 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1729.251 E(kin)=877.115 temperature=1093.890 | | Etotal =852.136 grad(E)=103.754 E(BOND)=294.070 E(ANGL)=377.120 | | E(IMPR)=106.058 E(VDW )=17.766 E(CDIH)=28.305 E(NOE )=28.818 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1752.064 E(kin)=801.346 temperature=999.395 | | Etotal =950.717 grad(E)=108.706 E(BOND)=277.269 E(ANGL)=482.225 | | E(IMPR)=115.614 E(VDW )=16.155 E(CDIH)=26.217 E(NOE )=33.238 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1732.615 E(kin)=784.040 temperature=977.812 | | Etotal =948.574 grad(E)=106.724 E(BOND)=328.959 E(ANGL)=449.034 | | E(IMPR)=112.273 E(VDW )=17.982 E(CDIH)=20.717 E(NOE )=19.608 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1736.048 E(kin)=788.252 temperature=983.065 | | Etotal =947.796 grad(E)=104.068 E(BOND)=299.434 E(ANGL)=459.347 | | E(IMPR)=113.833 E(VDW )=16.579 E(CDIH)=18.648 E(NOE )=39.956 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1722.457 E(kin)=795.589 temperature=992.215 | | Etotal =926.868 grad(E)=100.378 E(BOND)=333.640 E(ANGL)=414.569 | | E(IMPR)=104.763 E(VDW )=17.007 E(CDIH)=21.864 E(NOE )=35.026 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1743.375 E(kin)=827.301 temperature=1031.764 | | Etotal =916.074 grad(E)=105.344 E(BOND)=318.404 E(ANGL)=416.321 | | E(IMPR)=105.675 E(VDW )=16.943 E(CDIH)=30.929 E(NOE )=27.803 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1761.910 E(kin)=778.461 temperature=970.853 | | Etotal =983.449 grad(E)=107.733 E(BOND)=342.641 E(ANGL)=473.280 | | E(IMPR)=103.518 E(VDW )=17.068 E(CDIH)=21.472 E(NOE )=25.470 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1710.261 E(kin)=828.128 temperature=1032.795 | | Etotal =882.133 grad(E)=99.414 E(BOND)=299.005 E(ANGL)=398.928 | | E(IMPR)=108.840 E(VDW )=16.594 E(CDIH)=26.249 E(NOE )=32.517 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2700.371 E(kin)=814.356 temperature=1015.620 | | Etotal =1886.015 grad(E)=129.908 E(BOND)=370.370 E(ANGL)=365.355 | | E(IMPR)=125.455 E(VDW )=10.026 E(CDIH)=996.043 E(NOE )=18.767 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1617.201 E(kin)=740.714 temperature=923.777 | | Etotal =876.487 grad(E)=91.440 E(BOND)=232.082 E(ANGL)=414.080 | | E(IMPR)=107.106 E(VDW )=8.322 E(CDIH)=11.967 E(NOE )=102.931 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972397 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1619.920 E(kin)=740.714 temperature=923.777 | | Etotal =879.206 grad(E)=91.441 E(BOND)=232.082 E(ANGL)=414.080 | | E(IMPR)=107.106 E(VDW )=11.040 E(CDIH)=11.967 E(NOE )=102.931 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1529.675 E(kin)=711.611 temperature=887.482 | | Etotal =818.063 grad(E)=87.867 E(BOND)=250.295 E(ANGL)=375.938 | | E(IMPR)=74.922 E(VDW )=27.831 E(CDIH)=35.940 E(NOE )=53.138 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986091 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1539.826 E(kin)=711.611 temperature=887.482 | | Etotal =828.215 grad(E)=87.869 E(BOND)=250.295 E(ANGL)=375.938 | | E(IMPR)=74.922 E(VDW )=37.983 E(CDIH)=35.940 E(NOE )=53.138 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1466.090 E(kin)=711.993 temperature=887.958 | | Etotal =754.097 grad(E)=80.858 E(BOND)=223.569 E(ANGL)=337.855 | | E(IMPR)=67.905 E(VDW )=26.645 E(CDIH)=24.907 E(NOE )=73.216 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04466 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1475.292 E(kin)=711.993 temperature=887.958 | | Etotal =763.300 grad(E)=80.868 E(BOND)=223.569 E(ANGL)=337.855 | | E(IMPR)=67.905 E(VDW )=35.848 E(CDIH)=24.907 E(NOE )=73.216 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1373.534 E(kin)=638.542 temperature=796.355 | | Etotal =734.991 grad(E)=83.050 E(BOND)=207.642 E(ANGL)=344.540 | | E(IMPR)=80.776 E(VDW )=16.005 E(CDIH)=22.305 E(NOE )=63.723 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995444 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1378.425 E(kin)=638.542 temperature=796.355 | | Etotal =739.882 grad(E)=83.052 E(BOND)=207.642 E(ANGL)=344.540 | | E(IMPR)=80.776 E(VDW )=20.896 E(CDIH)=22.305 E(NOE )=63.723 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1317.630 E(kin)=597.234 temperature=744.837 | | Etotal =720.395 grad(E)=82.181 E(BOND)=195.741 E(ANGL)=302.660 | | E(IMPR)=93.833 E(VDW )=32.036 E(CDIH)=31.314 E(NOE )=64.811 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993116 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1328.535 E(kin)=597.234 temperature=744.837 | | Etotal =731.301 grad(E)=82.187 E(BOND)=195.741 E(ANGL)=302.660 | | E(IMPR)=93.833 E(VDW )=42.941 E(CDIH)=31.314 E(NOE )=64.811 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1239.057 E(kin)=562.512 temperature=701.534 | | Etotal =676.545 grad(E)=82.951 E(BOND)=178.747 E(ANGL)=312.418 | | E(IMPR)=85.181 E(VDW )=21.372 E(CDIH)=39.612 E(NOE )=39.214 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00219 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1245.251 E(kin)=562.512 temperature=701.534 | | Etotal =682.739 grad(E)=82.956 E(BOND)=178.747 E(ANGL)=312.418 | | E(IMPR)=85.181 E(VDW )=27.566 E(CDIH)=39.612 E(NOE )=39.214 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1164.777 E(kin)=529.259 temperature=660.062 | | Etotal =635.518 grad(E)=72.607 E(BOND)=159.625 E(ANGL)=309.857 | | E(IMPR)=72.075 E(VDW )=29.284 E(CDIH)=9.317 E(NOE )=55.360 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01548 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1173.299 E(kin)=529.259 temperature=660.062 | | Etotal =644.040 grad(E)=72.608 E(BOND)=159.625 E(ANGL)=309.857 | | E(IMPR)=72.075 E(VDW )=37.807 E(CDIH)=9.317 E(NOE )=55.360 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1086.679 E(kin)=467.226 temperature=582.699 | | Etotal =619.453 grad(E)=75.555 E(BOND)=199.765 E(ANGL)=249.908 | | E(IMPR)=62.267 E(VDW )=21.169 E(CDIH)=17.191 E(NOE )=69.154 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971164 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1091.985 E(kin)=467.226 temperature=582.699 | | Etotal =624.758 grad(E)=75.565 E(BOND)=199.765 E(ANGL)=249.908 | | E(IMPR)=62.267 E(VDW )=26.474 E(CDIH)=17.191 E(NOE )=69.154 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1011.176 E(kin)=467.694 temperature=583.282 | | Etotal =543.482 grad(E)=70.143 E(BOND)=155.936 E(ANGL)=215.418 | | E(IMPR)=63.834 E(VDW )=37.505 E(CDIH)=21.224 E(NOE )=49.564 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06051 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1021.592 E(kin)=467.694 temperature=583.282 | | Etotal =553.897 grad(E)=70.159 E(BOND)=155.936 E(ANGL)=215.418 | | E(IMPR)=63.834 E(VDW )=47.921 E(CDIH)=21.224 E(NOE )=49.564 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=930.074 E(kin)=382.056 temperature=476.479 | | Etotal =548.017 grad(E)=69.770 E(BOND)=164.296 E(ANGL)=236.436 | | E(IMPR)=50.961 E(VDW )=29.466 E(CDIH)=20.229 E(NOE )=46.629 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952959 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=936.575 E(kin)=382.056 temperature=476.479 | | Etotal =554.518 grad(E)=69.782 E(BOND)=164.296 E(ANGL)=236.436 | | E(IMPR)=50.961 E(VDW )=35.967 E(CDIH)=20.229 E(NOE )=46.629 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=862.846 E(kin)=363.465 temperature=453.293 | | Etotal =499.382 grad(E)=67.558 E(BOND)=130.906 E(ANGL)=198.949 | | E(IMPR)=49.785 E(VDW )=25.135 E(CDIH)=19.733 E(NOE )=74.874 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00732 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=867.557 E(kin)=363.465 temperature=453.293 | | Etotal =504.093 grad(E)=67.567 E(BOND)=130.906 E(ANGL)=198.949 | | E(IMPR)=49.785 E(VDW )=29.845 E(CDIH)=19.733 E(NOE )=74.874 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=763.893 E(kin)=315.615 temperature=393.618 | | Etotal =448.278 grad(E)=64.583 E(BOND)=109.134 E(ANGL)=191.950 | | E(IMPR)=46.309 E(VDW )=36.940 E(CDIH)=28.232 E(NOE )=35.714 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984044 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=771.623 E(kin)=315.615 temperature=393.618 | | Etotal =456.008 grad(E)=64.614 E(BOND)=109.134 E(ANGL)=191.950 | | E(IMPR)=46.309 E(VDW )=44.669 E(CDIH)=28.232 E(NOE )=35.714 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=672.149 E(kin)=281.664 temperature=351.276 | | Etotal =390.485 grad(E)=61.465 E(BOND)=104.796 E(ANGL)=145.333 | | E(IMPR)=50.315 E(VDW )=28.004 E(CDIH)=16.784 E(NOE )=45.253 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00365 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=677.164 E(kin)=281.664 temperature=351.276 | | Etotal =395.500 grad(E)=61.477 E(BOND)=104.796 E(ANGL)=145.333 | | E(IMPR)=50.315 E(VDW )=33.018 E(CDIH)=16.784 E(NOE )=45.253 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=598.441 E(kin)=243.842 temperature=304.106 | | Etotal =354.600 grad(E)=55.504 E(BOND)=86.396 E(ANGL)=143.622 | | E(IMPR)=35.829 E(VDW )=19.132 E(CDIH)=28.622 E(NOE )=40.999 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01369 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=600.241 E(kin)=243.842 temperature=304.106 | | Etotal =356.399 grad(E)=55.506 E(BOND)=86.396 E(ANGL)=143.622 | | E(IMPR)=35.829 E(VDW )=20.932 E(CDIH)=28.622 E(NOE )=40.999 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=514.062 E(kin)=183.097 temperature=228.349 | | Etotal =330.965 grad(E)=53.456 E(BOND)=88.971 E(ANGL)=124.253 | | E(IMPR)=31.023 E(VDW )=20.916 E(CDIH)=14.787 E(NOE )=51.014 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.913395 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=517.228 E(kin)=183.097 temperature=228.349 | | Etotal =334.131 grad(E)=53.495 E(BOND)=88.971 E(ANGL)=124.253 | | E(IMPR)=31.023 E(VDW )=24.082 E(CDIH)=14.787 E(NOE )=51.014 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=430.478 E(kin)=160.845 temperature=200.597 | | Etotal =269.632 grad(E)=46.184 E(BOND)=62.075 E(ANGL)=101.946 | | E(IMPR)=24.464 E(VDW )=14.323 E(CDIH)=12.503 E(NOE )=54.322 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00299 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=429.835 E(kin)=160.845 temperature=200.597 | | Etotal =268.989 grad(E)=46.213 E(BOND)=62.075 E(ANGL)=101.946 | | E(IMPR)=24.464 E(VDW )=13.680 E(CDIH)=12.503 E(NOE )=54.322 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=337.821 E(kin)=123.398 temperature=153.895 | | Etotal =214.423 grad(E)=37.500 E(BOND)=48.614 E(ANGL)=66.977 | | E(IMPR)=18.728 E(VDW )=5.466 E(CDIH)=8.413 E(NOE )=66.225 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02596 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=336.129 E(kin)=123.398 temperature=153.895 | | Etotal =212.731 grad(E)=37.494 E(BOND)=48.614 E(ANGL)=66.977 | | E(IMPR)=18.728 E(VDW )=3.774 E(CDIH)=8.413 E(NOE )=66.225 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.333 E(kin)=82.105 temperature=102.397 | | Etotal =180.228 grad(E)=33.604 E(BOND)=37.060 E(ANGL)=55.478 | | E(IMPR)=13.442 E(VDW )=4.641 E(CDIH)=16.972 E(NOE )=52.634 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02397 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =132.402 grad(E)=3.017 E(BOND)=5.589 E(ANGL)=23.668 | | E(IMPR)=3.665 E(VDW )=31.498 E(CDIH)=16.468 E(NOE )=51.514 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =126.757 grad(E)=2.322 E(BOND)=4.504 E(ANGL)=23.256 | | E(IMPR)=3.016 E(VDW )=27.484 E(CDIH)=15.641 E(NOE )=52.855 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =124.114 grad(E)=1.525 E(BOND)=4.660 E(ANGL)=22.308 | | E(IMPR)=2.912 E(VDW )=25.655 E(CDIH)=14.696 E(NOE )=53.882 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =122.184 grad(E)=1.227 E(BOND)=4.318 E(ANGL)=21.555 | | E(IMPR)=2.810 E(VDW )=24.248 E(CDIH)=14.386 E(NOE )=54.866 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =120.912 grad(E)=1.369 E(BOND)=4.256 E(ANGL)=20.921 | | E(IMPR)=2.810 E(VDW )=23.878 E(CDIH)=14.204 E(NOE )=54.843 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =119.590 grad(E)=1.099 E(BOND)=4.385 E(ANGL)=20.723 | | E(IMPR)=2.896 E(VDW )=23.691 E(CDIH)=13.863 E(NOE )=54.033 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =118.494 grad(E)=1.075 E(BOND)=4.253 E(ANGL)=20.283 | | E(IMPR)=2.779 E(VDW )=22.367 E(CDIH)=14.054 E(NOE )=54.758 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =117.601 grad(E)=0.746 E(BOND)=3.973 E(ANGL)=19.980 | | E(IMPR)=2.861 E(VDW )=21.409 E(CDIH)=13.906 E(NOE )=55.473 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =117.022 grad(E)=0.741 E(BOND)=3.768 E(ANGL)=20.036 | | E(IMPR)=2.725 E(VDW )=20.782 E(CDIH)=13.843 E(NOE )=55.869 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =116.468 grad(E)=0.588 E(BOND)=3.849 E(ANGL)=20.209 | | E(IMPR)=2.695 E(VDW )=20.351 E(CDIH)=13.746 E(NOE )=55.620 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =115.750 grad(E)=1.016 E(BOND)=3.963 E(ANGL)=19.764 | | E(IMPR)=2.718 E(VDW )=19.592 E(CDIH)=14.064 E(NOE )=55.649 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.970 grad(E)=0.895 E(BOND)=3.845 E(ANGL)=19.895 | | E(IMPR)=2.847 E(VDW )=18.972 E(CDIH)=14.383 E(NOE )=55.028 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.430 grad(E)=0.781 E(BOND)=3.944 E(ANGL)=20.175 | | E(IMPR)=2.842 E(VDW )=18.863 E(CDIH)=14.562 E(NOE )=54.044 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =113.625 grad(E)=1.027 E(BOND)=4.059 E(ANGL)=20.127 | | E(IMPR)=2.859 E(VDW )=18.038 E(CDIH)=14.291 E(NOE )=54.250 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.020 grad(E)=0.758 E(BOND)=3.690 E(ANGL)=19.893 | | E(IMPR)=2.797 E(VDW )=17.614 E(CDIH)=14.395 E(NOE )=54.631 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =112.575 grad(E)=0.610 E(BOND)=3.534 E(ANGL)=19.626 | | E(IMPR)=2.719 E(VDW )=17.245 E(CDIH)=14.392 E(NOE )=55.060 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =112.300 grad(E)=0.556 E(BOND)=3.583 E(ANGL)=19.291 | | E(IMPR)=2.658 E(VDW )=17.201 E(CDIH)=14.298 E(NOE )=55.269 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =112.042 grad(E)=0.499 E(BOND)=3.452 E(ANGL)=19.317 | | E(IMPR)=2.634 E(VDW )=17.161 E(CDIH)=14.241 E(NOE )=55.236 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =111.820 grad(E)=0.498 E(BOND)=3.389 E(ANGL)=19.468 | | E(IMPR)=2.638 E(VDW )=16.857 E(CDIH)=14.212 E(NOE )=55.257 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =111.660 grad(E)=0.319 E(BOND)=3.480 E(ANGL)=19.525 | | E(IMPR)=2.697 E(VDW )=16.939 E(CDIH)=14.139 E(NOE )=54.882 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =111.560 grad(E)=0.335 E(BOND)=3.491 E(ANGL)=19.547 | | E(IMPR)=2.723 E(VDW )=16.903 E(CDIH)=14.157 E(NOE )=54.739 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.437 grad(E)=0.305 E(BOND)=3.508 E(ANGL)=19.570 | | E(IMPR)=2.705 E(VDW )=16.673 E(CDIH)=14.203 E(NOE )=54.776 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.308 grad(E)=0.407 E(BOND)=3.534 E(ANGL)=19.719 | | E(IMPR)=2.717 E(VDW )=16.539 E(CDIH)=14.137 E(NOE )=54.662 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.152 grad(E)=0.399 E(BOND)=3.610 E(ANGL)=19.596 | | E(IMPR)=2.712 E(VDW )=16.597 E(CDIH)=14.085 E(NOE )=54.551 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =110.987 grad(E)=0.434 E(BOND)=3.497 E(ANGL)=19.510 | | E(IMPR)=2.693 E(VDW )=16.663 E(CDIH)=13.894 E(NOE )=54.730 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =110.773 grad(E)=0.424 E(BOND)=3.474 E(ANGL)=19.228 | | E(IMPR)=2.656 E(VDW )=16.632 E(CDIH)=13.747 E(NOE )=55.037 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0001 ----------------------- | Etotal =110.599 grad(E)=0.476 E(BOND)=3.448 E(ANGL)=19.384 | | E(IMPR)=2.690 E(VDW )=16.473 E(CDIH)=13.565 E(NOE )=55.040 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =110.444 grad(E)=0.280 E(BOND)=3.432 E(ANGL)=19.648 | | E(IMPR)=2.679 E(VDW )=16.276 E(CDIH)=13.495 E(NOE )=54.913 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.278 grad(E)=0.442 E(BOND)=3.402 E(ANGL)=19.578 | | E(IMPR)=2.658 E(VDW )=16.163 E(CDIH)=13.423 E(NOE )=55.054 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.114 grad(E)=0.481 E(BOND)=3.423 E(ANGL)=19.441 | | E(IMPR)=2.693 E(VDW )=16.113 E(CDIH)=13.482 E(NOE )=54.962 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.009 grad(E)=0.339 E(BOND)=3.447 E(ANGL)=19.498 | | E(IMPR)=2.700 E(VDW )=16.082 E(CDIH)=13.468 E(NOE )=54.813 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.883 grad(E)=0.353 E(BOND)=3.501 E(ANGL)=19.374 | | E(IMPR)=2.709 E(VDW )=16.082 E(CDIH)=13.452 E(NOE )=54.764 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =109.789 grad(E)=0.299 E(BOND)=3.463 E(ANGL)=19.315 | | E(IMPR)=2.686 E(VDW )=15.947 E(CDIH)=13.424 E(NOE )=54.954 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =109.719 grad(E)=0.258 E(BOND)=3.428 E(ANGL)=19.395 | | E(IMPR)=2.673 E(VDW )=15.858 E(CDIH)=13.321 E(NOE )=55.044 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =109.647 grad(E)=0.255 E(BOND)=3.391 E(ANGL)=19.360 | | E(IMPR)=2.654 E(VDW )=15.996 E(CDIH)=13.253 E(NOE )=54.993 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.581 grad(E)=0.211 E(BOND)=3.412 E(ANGL)=19.382 | | E(IMPR)=2.644 E(VDW )=15.841 E(CDIH)=13.267 E(NOE )=55.036 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =109.539 grad(E)=0.251 E(BOND)=3.400 E(ANGL)=19.280 | | E(IMPR)=2.652 E(VDW )=15.827 E(CDIH)=13.192 E(NOE )=55.187 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.479 grad(E)=0.346 E(BOND)=3.458 E(ANGL)=19.288 | | E(IMPR)=2.656 E(VDW )=15.748 E(CDIH)=13.189 E(NOE )=55.140 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =109.417 grad(E)=0.254 E(BOND)=3.465 E(ANGL)=19.290 | | E(IMPR)=2.670 E(VDW )=15.700 E(CDIH)=13.122 E(NOE )=55.168 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.360 grad(E)=0.245 E(BOND)=3.465 E(ANGL)=19.225 | | E(IMPR)=2.666 E(VDW )=15.653 E(CDIH)=12.987 E(NOE )=55.365 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.062 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.062 E(NOE)= 40.614 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.819418E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -52.946 Energy= 0.015 C= 1.000 Equil= -70.065 Delta= -7.119 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 162.397 Energy= 0.008 C= 1.000 Equil= 147.356 Delta= -5.041 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.600 Energy= 0.038 C= 1.000 Equil= -31.762 Delta= -11.162 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 2.980 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.98031 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.356923E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.504 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.504458 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.350 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.349832 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_80.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_80.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 81.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.186643361E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00033 -0.11761 0.10167 ang. mom. [amu A/ps] : 7106.52829 9954.75047 44659.13271 kin. ener. [Kcal/mol] : 0.77695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1493.302 E(kin)=713.773 temperature=890.179 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1965.479 E(kin)=777.584 temperature=969.759 | | Etotal =1187.896 grad(E)=62.976 E(BOND)=264.262 E(ANGL)=399.328 | | E(IMPR)=78.760 E(VDW )=11.449 E(CDIH)=140.416 E(NOE )=293.680 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1903.475 E(kin)=800.845 temperature=998.770 | | Etotal =1102.629 grad(E)=62.841 E(BOND)=240.500 E(ANGL)=405.119 | | E(IMPR)=79.419 E(VDW )=13.948 E(CDIH)=121.996 E(NOE )=241.649 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1873.149 E(kin)=881.505 temperature=1099.364 | | Etotal =991.645 grad(E)=54.993 E(BOND)=216.584 E(ANGL)=368.182 | | E(IMPR)=82.487 E(VDW )=17.637 E(CDIH)=95.611 E(NOE )=211.144 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1802.327 E(kin)=775.079 temperature=966.635 | | Etotal =1027.248 grad(E)=59.594 E(BOND)=214.014 E(ANGL)=395.481 | | E(IMPR)=91.115 E(VDW )=21.537 E(CDIH)=82.365 E(NOE )=222.736 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1802.663 E(kin)=806.433 temperature=1005.739 | | Etotal =996.230 grad(E)=57.219 E(BOND)=222.214 E(ANGL)=355.915 | | E(IMPR)=75.942 E(VDW )=22.641 E(CDIH)=96.172 E(NOE )=223.346 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1759.465 E(kin)=837.287 temperature=1044.218 | | Etotal =922.179 grad(E)=56.295 E(BOND)=181.270 E(ANGL)=363.900 | | E(IMPR)=79.566 E(VDW )=24.015 E(CDIH)=107.634 E(NOE )=165.793 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1776.685 E(kin)=787.151 temperature=981.692 | | Etotal =989.534 grad(E)=57.633 E(BOND)=211.692 E(ANGL)=414.547 | | E(IMPR)=104.995 E(VDW )=25.427 E(CDIH)=118.750 E(NOE )=114.123 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1753.296 E(kin)=790.548 temperature=985.928 | | Etotal =962.748 grad(E)=57.414 E(BOND)=217.358 E(ANGL)=394.158 | | E(IMPR)=84.690 E(VDW )=26.415 E(CDIH)=124.504 E(NOE )=115.624 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1592.441 E(kin)=792.605 temperature=988.493 | | Etotal =799.837 grad(E)=55.402 E(BOND)=186.918 E(ANGL)=380.034 | | E(IMPR)=86.145 E(VDW )=26.285 E(CDIH)=73.352 E(NOE )=47.102 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1550.836 E(kin)=799.334 temperature=996.885 | | Etotal =751.502 grad(E)=54.053 E(BOND)=170.419 E(ANGL)=341.277 | | E(IMPR)=92.501 E(VDW )=26.496 E(CDIH)=61.205 E(NOE )=59.605 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1595.043 E(kin)=794.374 temperature=990.700 | | Etotal =800.669 grad(E)=53.087 E(BOND)=177.226 E(ANGL)=390.578 | | E(IMPR)=74.106 E(VDW )=25.145 E(CDIH)=52.392 E(NOE )=81.221 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1584.033 E(kin)=800.872 temperature=998.803 | | Etotal =783.161 grad(E)=57.102 E(BOND)=217.619 E(ANGL)=359.433 | | E(IMPR)=73.555 E(VDW )=27.557 E(CDIH)=47.026 E(NOE )=57.970 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1482.462 E(kin)=797.908 temperature=995.107 | | Etotal =684.554 grad(E)=54.274 E(BOND)=186.060 E(ANGL)=310.579 | | E(IMPR)=77.490 E(VDW )=31.981 E(CDIH)=34.261 E(NOE )=44.184 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1546.251 E(kin)=778.701 temperature=971.153 | | Etotal =767.550 grad(E)=54.534 E(BOND)=202.267 E(ANGL)=349.682 | | E(IMPR)=87.317 E(VDW )=36.270 E(CDIH)=50.093 E(NOE )=41.921 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1613.320 E(kin)=797.469 temperature=994.560 | | Etotal =815.850 grad(E)=57.541 E(BOND)=221.937 E(ANGL)=402.668 | | E(IMPR)=80.656 E(VDW )=37.572 E(CDIH)=50.178 E(NOE )=22.839 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1544.998 E(kin)=809.145 temperature=1009.120 | | Etotal =735.854 grad(E)=54.200 E(BOND)=188.178 E(ANGL)=329.375 | | E(IMPR)=102.709 E(VDW )=34.691 E(CDIH)=50.076 E(NOE )=30.825 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1599.999 E(kin)=806.226 temperature=1005.480 | | Etotal =793.774 grad(E)=54.602 E(BOND)=192.560 E(ANGL)=381.995 | | E(IMPR)=104.550 E(VDW )=33.862 E(CDIH)=60.335 E(NOE )=20.470 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1582.144 E(kin)=814.492 temperature=1015.789 | | Etotal =767.652 grad(E)=54.711 E(BOND)=204.660 E(ANGL)=368.729 | | E(IMPR)=83.986 E(VDW )=32.405 E(CDIH)=58.053 E(NOE )=19.820 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1584.889 E(kin)=793.510 temperature=989.622 | | Etotal =791.379 grad(E)=54.472 E(BOND)=201.974 E(ANGL)=375.807 | | E(IMPR)=82.008 E(VDW )=29.760 E(CDIH)=67.119 E(NOE )=34.711 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1611.788 E(kin)=835.006 temperature=1041.373 | | Etotal =776.782 grad(E)=53.967 E(BOND)=200.058 E(ANGL)=323.288 | | E(IMPR)=87.170 E(VDW )=27.478 E(CDIH)=81.698 E(NOE )=57.091 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1567.569 E(kin)=808.908 temperature=1008.826 | | Etotal =758.661 grad(E)=56.838 E(BOND)=183.422 E(ANGL)=355.359 | | E(IMPR)=86.865 E(VDW )=23.610 E(CDIH)=75.256 E(NOE )=34.149 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1528.415 E(kin)=786.796 temperature=981.248 | | Etotal =741.619 grad(E)=56.795 E(BOND)=205.440 E(ANGL)=322.175 | | E(IMPR)=93.945 E(VDW )=21.996 E(CDIH)=60.069 E(NOE )=37.995 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1542.710 E(kin)=768.581 temperature=958.531 | | Etotal =774.130 grad(E)=57.223 E(BOND)=213.110 E(ANGL)=351.364 | | E(IMPR)=71.747 E(VDW )=24.660 E(CDIH)=59.939 E(NOE )=53.310 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1568.215 E(kin)=809.138 temperature=1009.112 | | Etotal =759.077 grad(E)=56.074 E(BOND)=200.739 E(ANGL)=337.931 | | E(IMPR)=83.769 E(VDW )=26.338 E(CDIH)=70.956 E(NOE )=39.345 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1594.917 E(kin)=798.995 temperature=996.462 | | Etotal =795.922 grad(E)=57.270 E(BOND)=201.829 E(ANGL)=405.155 | | E(IMPR)=68.901 E(VDW )=26.183 E(CDIH)=50.812 E(NOE )=43.042 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1634.530 E(kin)=770.254 temperature=960.618 | | Etotal =864.277 grad(E)=58.888 E(BOND)=219.931 E(ANGL)=434.692 | | E(IMPR)=91.481 E(VDW )=27.846 E(CDIH)=50.793 E(NOE )=39.533 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1610.413 E(kin)=802.815 temperature=1001.227 | | Etotal =807.597 grad(E)=57.098 E(BOND)=214.892 E(ANGL)=395.106 | | E(IMPR)=107.152 E(VDW )=27.684 E(CDIH)=50.166 E(NOE )=12.597 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1510.729 E(kin)=818.619 temperature=1020.936 | | Etotal =692.110 grad(E)=52.621 E(BOND)=174.232 E(ANGL)=334.458 | | E(IMPR)=90.216 E(VDW )=26.204 E(CDIH)=56.899 E(NOE )=10.100 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1506.217 E(kin)=786.502 temperature=980.881 | | Etotal =719.715 grad(E)=54.410 E(BOND)=200.982 E(ANGL)=332.938 | | E(IMPR)=87.626 E(VDW )=26.485 E(CDIH)=58.035 E(NOE )=13.649 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1524.557 E(kin)=796.489 temperature=993.337 | | Etotal =728.068 grad(E)=53.767 E(BOND)=183.105 E(ANGL)=339.373 | | E(IMPR)=97.837 E(VDW )=30.488 E(CDIH)=47.640 E(NOE )=29.625 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1548.230 E(kin)=798.908 temperature=996.354 | | Etotal =749.322 grad(E)=54.514 E(BOND)=189.506 E(ANGL)=356.188 | | E(IMPR)=91.148 E(VDW )=35.008 E(CDIH)=50.814 E(NOE )=26.658 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1654.630 E(kin)=797.703 temperature=994.851 | | Etotal =856.928 grad(E)=57.226 E(BOND)=245.366 E(ANGL)=389.211 | | E(IMPR)=94.670 E(VDW )=38.616 E(CDIH)=55.755 E(NOE )=33.310 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1675.329 E(kin)=823.262 temperature=1026.727 | | Etotal =852.067 grad(E)=57.001 E(BOND)=220.600 E(ANGL)=376.653 | | E(IMPR)=76.794 E(VDW )=42.258 E(CDIH)=70.270 E(NOE )=65.492 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1599.126 E(kin)=802.654 temperature=1001.025 | | Etotal =796.472 grad(E)=56.650 E(BOND)=190.659 E(ANGL)=376.182 | | E(IMPR)=83.455 E(VDW )=39.266 E(CDIH)=70.340 E(NOE )=36.570 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1608.958 E(kin)=814.880 temperature=1016.274 | | Etotal =794.078 grad(E)=56.292 E(BOND)=198.494 E(ANGL)=372.371 | | E(IMPR)=93.910 E(VDW )=40.167 E(CDIH)=55.757 E(NOE )=33.378 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1600.046 E(kin)=795.235 temperature=991.774 | | Etotal =804.810 grad(E)=57.434 E(BOND)=210.155 E(ANGL)=368.343 | | E(IMPR)=96.245 E(VDW )=37.338 E(CDIH)=48.448 E(NOE )=44.283 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1622.645 E(kin)=809.550 temperature=1009.626 | | Etotal =813.095 grad(E)=54.825 E(BOND)=212.097 E(ANGL)=413.208 | | E(IMPR)=69.512 E(VDW )=34.721 E(CDIH)=42.812 E(NOE )=40.746 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1612.874 E(kin)=795.854 temperature=992.546 | | Etotal =817.019 grad(E)=57.331 E(BOND)=220.487 E(ANGL)=389.300 | | E(IMPR)=102.955 E(VDW )=33.922 E(CDIH)=42.006 E(NOE )=28.350 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1657.974 E(kin)=796.208 temperature=992.986 | | Etotal =861.766 grad(E)=58.427 E(BOND)=228.330 E(ANGL)=388.264 | | E(IMPR)=100.116 E(VDW )=31.806 E(CDIH)=64.843 E(NOE )=48.407 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1588.604 E(kin)=813.008 temperature=1013.938 | | Etotal =775.596 grad(E)=54.336 E(BOND)=181.985 E(ANGL)=398.148 | | E(IMPR)=74.872 E(VDW )=36.700 E(CDIH)=48.158 E(NOE )=35.734 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1576.873 E(kin)=830.387 temperature=1035.613 | | Etotal =746.485 grad(E)=55.711 E(BOND)=208.144 E(ANGL)=362.636 | | E(IMPR)=70.564 E(VDW )=39.576 E(CDIH)=39.590 E(NOE )=25.976 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1552.507 E(kin)=813.230 temperature=1014.216 | | Etotal =739.277 grad(E)=55.604 E(BOND)=189.873 E(ANGL)=350.238 | | E(IMPR)=95.221 E(VDW )=43.657 E(CDIH)=33.953 E(NOE )=26.335 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1573.248 E(kin)=816.257 temperature=1017.991 | | Etotal =756.991 grad(E)=56.478 E(BOND)=216.005 E(ANGL)=360.417 | | E(IMPR)=75.462 E(VDW )=47.358 E(CDIH)=39.145 E(NOE )=18.605 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1643.744 E(kin)=797.687 temperature=994.831 | | Etotal =846.057 grad(E)=55.534 E(BOND)=199.943 E(ANGL)=425.990 | | E(IMPR)=90.314 E(VDW )=51.304 E(CDIH)=51.396 E(NOE )=27.109 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1605.305 E(kin)=817.596 temperature=1019.660 | | Etotal =787.709 grad(E)=57.268 E(BOND)=226.443 E(ANGL)=355.237 | | E(IMPR)=80.717 E(VDW )=54.462 E(CDIH)=41.592 E(NOE )=29.257 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1564.120 E(kin)=847.252 temperature=1056.646 | | Etotal =716.867 grad(E)=54.333 E(BOND)=215.712 E(ANGL)=319.413 | | E(IMPR)=66.302 E(VDW )=52.450 E(CDIH)=41.931 E(NOE )=21.059 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1588.026 E(kin)=775.606 temperature=967.293 | | Etotal =812.420 grad(E)=58.277 E(BOND)=217.138 E(ANGL)=386.534 | | E(IMPR)=89.584 E(VDW )=54.612 E(CDIH)=43.098 E(NOE )=21.454 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1597.068 E(kin)=795.896 temperature=992.598 | | Etotal =801.171 grad(E)=57.740 E(BOND)=232.351 E(ANGL)=378.677 | | E(IMPR)=69.795 E(VDW )=57.761 E(CDIH)=36.903 E(NOE )=25.684 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1622.040 E(kin)=774.452 temperature=965.853 | | Etotal =847.588 grad(E)=57.472 E(BOND)=240.806 E(ANGL)=396.062 | | E(IMPR)=94.477 E(VDW )=57.603 E(CDIH)=32.836 E(NOE )=25.804 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1653.743 E(kin)=769.440 temperature=959.603 | | Etotal =884.302 grad(E)=59.875 E(BOND)=247.088 E(ANGL)=421.206 | | E(IMPR)=63.589 E(VDW )=50.264 E(CDIH)=46.148 E(NOE )=56.008 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1689.837 E(kin)=818.504 temperature=1020.793 | | Etotal =871.333 grad(E)=58.050 E(BOND)=244.737 E(ANGL)=372.054 | | E(IMPR)=94.137 E(VDW )=44.347 E(CDIH)=56.860 E(NOE )=59.199 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1613.681 E(kin)=836.352 temperature=1043.052 | | Etotal =777.330 grad(E)=56.044 E(BOND)=211.013 E(ANGL)=355.912 | | E(IMPR)=71.628 E(VDW )=38.218 E(CDIH)=48.538 E(NOE )=52.020 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1643.578 E(kin)=820.078 temperature=1022.756 | | Etotal =823.499 grad(E)=61.198 E(BOND)=252.907 E(ANGL)=372.009 | | E(IMPR)=71.768 E(VDW )=34.504 E(CDIH)=41.146 E(NOE )=51.166 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1625.568 E(kin)=845.826 temperature=1054.868 | | Etotal =779.742 grad(E)=57.822 E(BOND)=218.321 E(ANGL)=388.445 | | E(IMPR)=76.106 E(VDW )=31.842 E(CDIH)=37.495 E(NOE )=27.532 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1628.093 E(kin)=850.293 temperature=1060.439 | | Etotal =777.800 grad(E)=55.018 E(BOND)=195.139 E(ANGL)=390.959 | | E(IMPR)=83.591 E(VDW )=31.633 E(CDIH)=42.522 E(NOE )=33.957 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1618.785 E(kin)=814.164 temperature=1015.380 | | Etotal =804.622 grad(E)=57.105 E(BOND)=208.101 E(ANGL)=401.970 | | E(IMPR)=80.696 E(VDW )=29.079 E(CDIH)=48.112 E(NOE )=36.664 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1602.484 E(kin)=802.092 temperature=1000.325 | | Etotal =800.392 grad(E)=56.975 E(BOND)=214.363 E(ANGL)=424.762 | | E(IMPR)=57.661 E(VDW )=26.361 E(CDIH)=48.878 E(NOE )=28.367 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1652.651 E(kin)=816.771 temperature=1018.631 | | Etotal =835.881 grad(E)=59.565 E(BOND)=238.244 E(ANGL)=405.912 | | E(IMPR)=89.791 E(VDW )=28.765 E(CDIH)=42.884 E(NOE )=30.285 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1650.522 E(kin)=790.961 temperature=986.442 | | Etotal =859.561 grad(E)=58.764 E(BOND)=227.942 E(ANGL)=443.491 | | E(IMPR)=84.169 E(VDW )=28.234 E(CDIH)=41.976 E(NOE )=33.750 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1638.498 E(kin)=830.046 temperature=1035.187 | | Etotal =808.452 grad(E)=58.949 E(BOND)=214.645 E(ANGL)=384.525 | | E(IMPR)=90.951 E(VDW )=28.501 E(CDIH)=45.435 E(NOE )=44.396 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1598.496 E(kin)=788.358 temperature=983.196 | | Etotal =810.138 grad(E)=59.811 E(BOND)=237.424 E(ANGL)=398.226 | | E(IMPR)=78.699 E(VDW )=29.212 E(CDIH)=34.912 E(NOE )=31.665 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1602.842 E(kin)=798.907 temperature=996.352 | | Etotal =803.936 grad(E)=60.925 E(BOND)=224.604 E(ANGL)=370.785 | | E(IMPR)=99.252 E(VDW )=27.351 E(CDIH)=41.588 E(NOE )=40.357 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1600.250 E(kin)=808.312 temperature=1008.082 | | Etotal =791.938 grad(E)=62.656 E(BOND)=207.665 E(ANGL)=405.127 | | E(IMPR)=71.051 E(VDW )=26.787 E(CDIH)=43.280 E(NOE )=38.028 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1601.777 E(kin)=826.450 temperature=1030.703 | | Etotal =775.327 grad(E)=57.472 E(BOND)=224.391 E(ANGL)=362.050 | | E(IMPR)=89.371 E(VDW )=28.017 E(CDIH)=38.464 E(NOE )=33.034 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1603.279 E(kin)=803.684 temperature=1002.310 | | Etotal =799.595 grad(E)=58.530 E(BOND)=240.636 E(ANGL)=379.460 | | E(IMPR)=67.029 E(VDW )=29.291 E(CDIH)=50.946 E(NOE )=32.234 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1606.146 E(kin)=799.297 temperature=996.839 | | Etotal =806.849 grad(E)=59.912 E(BOND)=217.202 E(ANGL)=381.768 | | E(IMPR)=83.741 E(VDW )=32.709 E(CDIH)=52.327 E(NOE )=39.103 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1619.959 E(kin)=810.187 temperature=1010.420 | | Etotal =809.773 grad(E)=58.437 E(BOND)=222.420 E(ANGL)=402.043 | | E(IMPR)=75.391 E(VDW )=31.714 E(CDIH)=43.272 E(NOE )=34.933 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1610.453 E(kin)=825.316 temperature=1029.289 | | Etotal =785.137 grad(E)=60.446 E(BOND)=232.994 E(ANGL)=365.477 | | E(IMPR)=56.910 E(VDW )=32.558 E(CDIH)=48.257 E(NOE )=48.941 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1601.098 E(kin)=759.317 temperature=946.979 | | Etotal =841.781 grad(E)=61.651 E(BOND)=253.073 E(ANGL)=407.362 | | E(IMPR)=95.790 E(VDW )=31.868 E(CDIH)=35.487 E(NOE )=18.200 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1623.280 E(kin)=816.619 temperature=1018.443 | | Etotal =806.660 grad(E)=61.859 E(BOND)=271.573 E(ANGL)=368.848 | | E(IMPR)=74.387 E(VDW )=31.541 E(CDIH)=33.701 E(NOE )=26.610 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1636.746 E(kin)=786.309 temperature=980.641 | | Etotal =850.437 grad(E)=59.761 E(BOND)=242.032 E(ANGL)=414.845 | | E(IMPR)=82.035 E(VDW )=32.417 E(CDIH)=50.645 E(NOE )=28.463 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1633.334 E(kin)=817.751 temperature=1019.854 | | Etotal =815.583 grad(E)=60.181 E(BOND)=235.706 E(ANGL)=385.014 | | E(IMPR)=74.987 E(VDW )=30.484 E(CDIH)=55.459 E(NOE )=33.933 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1574.183 E(kin)=799.419 temperature=996.991 | | Etotal =774.764 grad(E)=58.107 E(BOND)=254.894 E(ANGL)=340.448 | | E(IMPR)=82.175 E(VDW )=25.369 E(CDIH)=45.521 E(NOE )=26.358 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1625.554 E(kin)=771.137 temperature=961.720 | | Etotal =854.417 grad(E)=59.821 E(BOND)=240.065 E(ANGL)=428.569 | | E(IMPR)=85.463 E(VDW )=22.776 E(CDIH)=47.602 E(NOE )=29.941 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1640.204 E(kin)=810.777 temperature=1011.156 | | Etotal =829.427 grad(E)=59.832 E(BOND)=235.386 E(ANGL)=409.316 | | E(IMPR)=94.923 E(VDW )=17.091 E(CDIH)=38.141 E(NOE )=34.571 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1648.927 E(kin)=806.461 temperature=1005.773 | | Etotal =842.467 grad(E)=60.414 E(BOND)=245.775 E(ANGL)=403.749 | | E(IMPR)=89.811 E(VDW )=18.035 E(CDIH)=41.190 E(NOE )=43.907 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1620.062 E(kin)=805.650 temperature=1004.762 | | Etotal =814.412 grad(E)=63.855 E(BOND)=251.438 E(ANGL)=389.788 | | E(IMPR)=80.035 E(VDW )=19.231 E(CDIH)=34.568 E(NOE )=39.352 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1595.912 E(kin)=792.053 temperature=987.805 | | Etotal =803.859 grad(E)=61.387 E(BOND)=262.664 E(ANGL)=369.884 | | E(IMPR)=87.423 E(VDW )=20.103 E(CDIH)=33.629 E(NOE )=30.155 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1606.777 E(kin)=769.384 temperature=959.534 | | Etotal =837.392 grad(E)=61.735 E(BOND)=253.966 E(ANGL)=391.504 | | E(IMPR)=104.166 E(VDW )=20.056 E(CDIH)=30.568 E(NOE )=37.132 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1583.408 E(kin)=842.071 temperature=1050.184 | | Etotal =741.337 grad(E)=58.045 E(BOND)=234.601 E(ANGL)=341.854 | | E(IMPR)=79.523 E(VDW )=22.088 E(CDIH)=28.750 E(NOE )=34.522 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1587.084 E(kin)=833.878 temperature=1039.966 | | Etotal =753.206 grad(E)=59.678 E(BOND)=224.606 E(ANGL)=383.586 | | E(IMPR)=72.174 E(VDW )=20.029 E(CDIH)=26.636 E(NOE )=26.176 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1565.804 E(kin)=806.757 temperature=1006.143 | | Etotal =759.047 grad(E)=59.330 E(BOND)=221.696 E(ANGL)=389.198 | | E(IMPR)=80.888 E(VDW )=20.822 E(CDIH)=24.876 E(NOE )=21.568 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1541.161 E(kin)=800.338 temperature=998.137 | | Etotal =740.824 grad(E)=59.044 E(BOND)=205.065 E(ANGL)=382.676 | | E(IMPR)=71.822 E(VDW )=17.866 E(CDIH)=28.947 E(NOE )=34.446 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1546.895 E(kin)=829.223 temperature=1034.161 | | Etotal =717.672 grad(E)=58.664 E(BOND)=252.646 E(ANGL)=305.022 | | E(IMPR)=79.539 E(VDW )=18.115 E(CDIH)=29.302 E(NOE )=33.049 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1604.958 E(kin)=852.678 temperature=1063.413 | | Etotal =752.281 grad(E)=60.294 E(BOND)=222.810 E(ANGL)=367.989 | | E(IMPR)=81.159 E(VDW )=18.708 E(CDIH)=23.922 E(NOE )=37.694 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1568.522 E(kin)=794.431 temperature=990.771 | | Etotal =774.091 grad(E)=61.898 E(BOND)=246.487 E(ANGL)=366.856 | | E(IMPR)=85.558 E(VDW )=19.347 E(CDIH)=16.072 E(NOE )=39.771 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1573.283 E(kin)=793.260 temperature=989.310 | | Etotal =780.022 grad(E)=62.499 E(BOND)=270.546 E(ANGL)=355.109 | | E(IMPR)=79.407 E(VDW )=21.088 E(CDIH)=22.620 E(NOE )=31.251 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1576.128 E(kin)=809.714 temperature=1009.831 | | Etotal =766.413 grad(E)=60.503 E(BOND)=211.587 E(ANGL)=384.634 | | E(IMPR)=103.847 E(VDW )=20.672 E(CDIH)=17.042 E(NOE )=28.630 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1573.253 E(kin)=797.602 temperature=994.725 | | Etotal =775.650 grad(E)=64.202 E(BOND)=247.873 E(ANGL)=366.851 | | E(IMPR)=73.000 E(VDW )=19.779 E(CDIH)=23.573 E(NOE )=44.574 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1597.811 E(kin)=774.608 temperature=966.048 | | Etotal =823.204 grad(E)=62.434 E(BOND)=265.470 E(ANGL)=408.402 | | E(IMPR)=79.506 E(VDW )=19.752 E(CDIH)=18.924 E(NOE )=31.149 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1604.807 E(kin)=775.636 temperature=967.331 | | Etotal =829.170 grad(E)=63.746 E(BOND)=276.063 E(ANGL)=370.943 | | E(IMPR)=72.439 E(VDW )=19.865 E(CDIH)=31.349 E(NOE )=58.511 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1599.390 E(kin)=806.558 temperature=1005.895 | | Etotal =792.832 grad(E)=62.113 E(BOND)=244.311 E(ANGL)=367.379 | | E(IMPR)=86.456 E(VDW )=19.767 E(CDIH)=33.998 E(NOE )=40.921 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1607.350 E(kin)=810.532 temperature=1010.851 | | Etotal =796.817 grad(E)=61.300 E(BOND)=251.887 E(ANGL)=371.865 | | E(IMPR)=76.557 E(VDW )=20.214 E(CDIH)=37.292 E(NOE )=39.003 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1619.887 E(kin)=793.447 temperature=989.543 | | Etotal =826.441 grad(E)=62.351 E(BOND)=256.373 E(ANGL)=387.388 | | E(IMPR)=91.992 E(VDW )=19.060 E(CDIH)=34.406 E(NOE )=37.223 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1627.501 E(kin)=806.433 temperature=1005.738 | | Etotal =821.068 grad(E)=64.590 E(BOND)=252.179 E(ANGL)=411.352 | | E(IMPR)=73.510 E(VDW )=18.780 E(CDIH)=31.234 E(NOE )=34.012 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1595.996 E(kin)=795.148 temperature=991.664 | | Etotal =800.849 grad(E)=63.777 E(BOND)=284.495 E(ANGL)=363.525 | | E(IMPR)=76.525 E(VDW )=19.324 E(CDIH)=23.559 E(NOE )=33.421 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1587.976 E(kin)=770.225 temperature=960.582 | | Etotal =817.751 grad(E)=65.412 E(BOND)=260.154 E(ANGL)=383.089 | | E(IMPR)=109.178 E(VDW )=19.038 E(CDIH)=24.470 E(NOE )=21.821 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1586.309 E(kin)=836.410 temperature=1043.124 | | Etotal =749.899 grad(E)=63.208 E(BOND)=242.249 E(ANGL)=356.194 | | E(IMPR)=79.712 E(VDW )=20.405 E(CDIH)=30.228 E(NOE )=21.113 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1555.935 E(kin)=803.359 temperature=1001.905 | | Etotal =752.576 grad(E)=62.798 E(BOND)=265.488 E(ANGL)=346.953 | | E(IMPR)=79.945 E(VDW )=20.682 E(CDIH)=25.087 E(NOE )=14.422 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1559.275 E(kin)=816.918 temperature=1018.815 | | Etotal =742.357 grad(E)=63.481 E(BOND)=277.578 E(ANGL)=335.906 | | E(IMPR)=69.259 E(VDW )=20.614 E(CDIH)=21.727 E(NOE )=17.273 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1574.799 E(kin)=823.822 temperature=1027.425 | | Etotal =750.977 grad(E)=63.041 E(BOND)=260.812 E(ANGL)=348.330 | | E(IMPR)=71.784 E(VDW )=20.923 E(CDIH)=20.555 E(NOE )=28.573 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1574.081 E(kin)=840.952 temperature=1048.789 | | Etotal =733.130 grad(E)=62.060 E(BOND)=242.944 E(ANGL)=353.440 | | E(IMPR)=64.686 E(VDW )=19.018 E(CDIH)=27.360 E(NOE )=25.682 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1586.612 E(kin)=792.294 temperature=988.105 | | Etotal =794.318 grad(E)=63.096 E(BOND)=228.844 E(ANGL)=413.490 | | E(IMPR)=93.208 E(VDW )=18.270 E(CDIH)=20.922 E(NOE )=19.585 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1605.165 E(kin)=808.497 temperature=1008.313 | | Etotal =796.668 grad(E)=64.674 E(BOND)=270.703 E(ANGL)=346.408 | | E(IMPR)=100.470 E(VDW )=17.682 E(CDIH)=25.155 E(NOE )=36.249 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1594.854 E(kin)=763.225 temperature=951.852 | | Etotal =831.629 grad(E)=63.881 E(BOND)=254.196 E(ANGL)=439.132 | | E(IMPR)=84.400 E(VDW )=17.372 E(CDIH)=23.739 E(NOE )=12.791 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1586.989 E(kin)=820.009 temperature=1022.670 | | Etotal =766.980 grad(E)=64.757 E(BOND)=257.234 E(ANGL)=334.191 | | E(IMPR)=83.497 E(VDW )=18.642 E(CDIH)=33.549 E(NOE )=39.867 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1587.007 E(kin)=784.823 temperature=978.788 | | Etotal =802.184 grad(E)=64.195 E(BOND)=265.853 E(ANGL)=382.253 | | E(IMPR)=85.027 E(VDW )=21.142 E(CDIH)=23.166 E(NOE )=24.743 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1607.012 E(kin)=762.463 temperature=950.901 | | Etotal =844.549 grad(E)=62.359 E(BOND)=243.382 E(ANGL)=405.201 | | E(IMPR)=99.591 E(VDW )=22.168 E(CDIH)=25.089 E(NOE )=49.118 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1596.752 E(kin)=797.842 temperature=995.024 | | Etotal =798.910 grad(E)=64.024 E(BOND)=267.267 E(ANGL)=363.366 | | E(IMPR)=79.277 E(VDW )=25.591 E(CDIH)=30.172 E(NOE )=33.238 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1621.067 E(kin)=813.308 temperature=1014.313 | | Etotal =807.759 grad(E)=64.228 E(BOND)=254.407 E(ANGL)=375.220 | | E(IMPR)=78.501 E(VDW )=27.365 E(CDIH)=33.156 E(NOE )=39.111 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1655.763 E(kin)=820.456 temperature=1023.228 | | Etotal =835.307 grad(E)=63.490 E(BOND)=242.289 E(ANGL)=431.669 | | E(IMPR)=77.008 E(VDW )=28.352 E(CDIH)=25.381 E(NOE )=30.609 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1637.100 E(kin)=796.004 temperature=992.732 | | Etotal =841.096 grad(E)=63.221 E(BOND)=281.336 E(ANGL)=392.926 | | E(IMPR)=83.894 E(VDW )=32.215 E(CDIH)=25.063 E(NOE )=25.662 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1626.589 E(kin)=802.121 temperature=1000.361 | | Etotal =824.468 grad(E)=64.738 E(BOND)=256.262 E(ANGL)=414.927 | | E(IMPR)=76.423 E(VDW )=30.342 E(CDIH)=27.098 E(NOE )=19.416 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1618.570 E(kin)=799.161 temperature=996.669 | | Etotal =819.409 grad(E)=66.506 E(BOND)=284.705 E(ANGL)=382.064 | | E(IMPR)=82.740 E(VDW )=30.036 E(CDIH)=22.196 E(NOE )=17.668 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1606.770 E(kin)=817.445 temperature=1019.472 | | Etotal =789.325 grad(E)=63.191 E(BOND)=265.541 E(ANGL)=349.981 | | E(IMPR)=86.883 E(VDW )=25.942 E(CDIH)=14.241 E(NOE )=46.737 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1612.544 E(kin)=773.031 temperature=964.081 | | Etotal =839.513 grad(E)=67.665 E(BOND)=266.471 E(ANGL)=389.012 | | E(IMPR)=100.470 E(VDW )=23.804 E(CDIH)=15.245 E(NOE )=44.511 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1579.459 E(kin)=807.000 temperature=1006.446 | | Etotal =772.459 grad(E)=64.212 E(BOND)=225.561 E(ANGL)=389.234 | | E(IMPR)=88.968 E(VDW )=21.073 E(CDIH)=20.383 E(NOE )=27.239 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1587.383 E(kin)=763.211 temperature=951.834 | | Etotal =824.172 grad(E)=66.267 E(BOND)=278.489 E(ANGL)=376.583 | | E(IMPR)=102.362 E(VDW )=19.176 E(CDIH)=19.821 E(NOE )=27.740 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1574.432 E(kin)=792.342 temperature=988.165 | | Etotal =782.090 grad(E)=64.586 E(BOND)=257.522 E(ANGL)=388.660 | | E(IMPR)=76.122 E(VDW )=18.773 E(CDIH)=21.144 E(NOE )=19.870 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1584.773 E(kin)=800.521 temperature=998.365 | | Etotal =784.253 grad(E)=64.559 E(BOND)=264.528 E(ANGL)=346.465 | | E(IMPR)=107.464 E(VDW )=20.324 E(CDIH)=21.160 E(NOE )=24.313 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1555.324 E(kin)=839.695 temperature=1047.221 | | Etotal =715.629 grad(E)=61.093 E(BOND)=238.244 E(ANGL)=331.658 | | E(IMPR)=87.268 E(VDW )=21.381 E(CDIH)=19.357 E(NOE )=17.721 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1584.500 E(kin)=773.687 temperature=964.899 | | Etotal =810.813 grad(E)=65.514 E(BOND)=273.683 E(ANGL)=372.108 | | E(IMPR)=89.999 E(VDW )=23.104 E(CDIH)=27.085 E(NOE )=24.834 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1588.429 E(kin)=802.481 temperature=1000.810 | | Etotal =785.948 grad(E)=62.731 E(BOND)=235.334 E(ANGL)=403.249 | | E(IMPR)=83.759 E(VDW )=22.572 E(CDIH)=24.007 E(NOE )=17.027 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1596.956 E(kin)=804.048 temperature=1002.764 | | Etotal =792.908 grad(E)=63.994 E(BOND)=265.596 E(ANGL)=368.249 | | E(IMPR)=84.941 E(VDW )=23.210 E(CDIH)=20.778 E(NOE )=30.135 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1608.343 E(kin)=774.085 temperature=965.396 | | Etotal =834.258 grad(E)=69.467 E(BOND)=271.163 E(ANGL)=389.492 | | E(IMPR)=111.974 E(VDW )=25.982 E(CDIH)=16.537 E(NOE )=19.110 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1576.538 E(kin)=804.011 temperature=1002.717 | | Etotal =772.528 grad(E)=67.445 E(BOND)=275.189 E(ANGL)=371.319 | | E(IMPR)=76.503 E(VDW )=24.218 E(CDIH)=17.939 E(NOE )=7.361 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1578.411 E(kin)=818.247 temperature=1020.472 | | Etotal =760.164 grad(E)=65.615 E(BOND)=282.008 E(ANGL)=347.444 | | E(IMPR)=81.438 E(VDW )=22.151 E(CDIH)=14.584 E(NOE )=12.538 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1538.919 E(kin)=845.816 temperature=1054.855 | | Etotal =693.103 grad(E)=62.617 E(BOND)=236.770 E(ANGL)=336.667 | | E(IMPR)=71.255 E(VDW )=21.214 E(CDIH)=16.588 E(NOE )=10.608 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1549.349 E(kin)=779.822 temperature=972.551 | | Etotal =769.527 grad(E)=65.697 E(BOND)=263.821 E(ANGL)=390.325 | | E(IMPR)=55.333 E(VDW )=22.710 E(CDIH)=22.902 E(NOE )=14.436 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1573.941 E(kin)=807.136 temperature=1006.615 | | Etotal =766.806 grad(E)=66.497 E(BOND)=281.483 E(ANGL)=352.452 | | E(IMPR)=67.633 E(VDW )=25.227 E(CDIH)=26.100 E(NOE )=13.911 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1575.809 E(kin)=786.902 temperature=981.381 | | Etotal =788.907 grad(E)=67.040 E(BOND)=262.007 E(ANGL)=389.039 | | E(IMPR)=66.145 E(VDW )=26.123 E(CDIH)=28.884 E(NOE )=16.709 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1588.594 E(kin)=801.534 temperature=999.628 | | Etotal =787.061 grad(E)=66.391 E(BOND)=283.383 E(ANGL)=346.193 | | E(IMPR)=89.979 E(VDW )=28.861 E(CDIH)=21.928 E(NOE )=16.716 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1575.589 E(kin)=802.670 temperature=1001.045 | | Etotal =772.919 grad(E)=64.837 E(BOND)=240.583 E(ANGL)=383.840 | | E(IMPR)=84.118 E(VDW )=30.010 E(CDIH)=17.804 E(NOE )=16.565 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1577.318 E(kin)=821.375 temperature=1024.373 | | Etotal =755.943 grad(E)=62.592 E(BOND)=253.895 E(ANGL)=360.805 | | E(IMPR)=60.228 E(VDW )=32.153 E(CDIH)=27.616 E(NOE )=21.245 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1619.645 E(kin)=802.666 temperature=1001.040 | | Etotal =816.979 grad(E)=66.891 E(BOND)=296.337 E(ANGL)=360.169 | | E(IMPR)=69.433 E(VDW )=33.538 E(CDIH)=33.885 E(NOE )=23.617 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1593.146 E(kin)=818.800 temperature=1021.162 | | Etotal =774.346 grad(E)=63.535 E(BOND)=247.579 E(ANGL)=374.495 | | E(IMPR)=82.206 E(VDW )=31.930 E(CDIH)=27.147 E(NOE )=10.989 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1585.830 E(kin)=817.632 temperature=1019.705 | | Etotal =768.199 grad(E)=63.342 E(BOND)=264.874 E(ANGL)=366.684 | | E(IMPR)=77.382 E(VDW )=29.370 E(CDIH)=21.641 E(NOE )=8.247 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1566.396 E(kin)=808.496 temperature=1008.311 | | Etotal =757.900 grad(E)=65.368 E(BOND)=242.541 E(ANGL)=397.251 | | E(IMPR)=62.425 E(VDW )=29.182 E(CDIH)=17.023 E(NOE )=9.478 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1589.470 E(kin)=785.061 temperature=979.084 | | Etotal =804.410 grad(E)=64.761 E(BOND)=274.292 E(ANGL)=375.944 | | E(IMPR)=90.861 E(VDW )=30.822 E(CDIH)=18.299 E(NOE )=14.192 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1607.375 E(kin)=765.928 temperature=955.223 | | Etotal =841.447 grad(E)=68.747 E(BOND)=291.487 E(ANGL)=396.327 | | E(IMPR)=87.044 E(VDW )=29.790 E(CDIH)=26.669 E(NOE )=10.130 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1613.493 E(kin)=870.353 temperature=1085.456 | | Etotal =743.140 grad(E)=63.529 E(BOND)=285.287 E(ANGL)=312.699 | | E(IMPR)=73.079 E(VDW )=27.043 E(CDIH)=20.622 E(NOE )=24.412 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1607.894 E(kin)=805.961 temperature=1005.150 | | Etotal =801.933 grad(E)=65.282 E(BOND)=281.798 E(ANGL)=369.729 | | E(IMPR)=80.700 E(VDW )=24.312 E(CDIH)=27.071 E(NOE )=18.324 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1620.459 E(kin)=799.549 temperature=997.154 | | Etotal =820.909 grad(E)=64.904 E(BOND)=293.315 E(ANGL)=354.765 | | E(IMPR)=86.275 E(VDW )=21.826 E(CDIH)=37.090 E(NOE )=27.638 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1603.457 E(kin)=814.845 temperature=1016.230 | | Etotal =788.612 grad(E)=66.286 E(BOND)=271.997 E(ANGL)=356.335 | | E(IMPR)=93.998 E(VDW )=19.181 E(CDIH)=22.586 E(NOE )=24.515 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1594.658 E(kin)=826.794 temperature=1031.132 | | Etotal =767.863 grad(E)=65.612 E(BOND)=257.585 E(ANGL)=375.455 | | E(IMPR)=77.679 E(VDW )=18.948 E(CDIH)=19.567 E(NOE )=18.630 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1592.046 E(kin)=817.479 temperature=1019.515 | | Etotal =774.567 grad(E)=65.601 E(BOND)=257.819 E(ANGL)=386.833 | | E(IMPR)=57.094 E(VDW )=19.450 E(CDIH)=32.972 E(NOE )=20.397 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1579.663 E(kin)=782.203 temperature=975.520 | | Etotal =797.460 grad(E)=66.605 E(BOND)=274.324 E(ANGL)=361.451 | | E(IMPR)=88.723 E(VDW )=19.225 E(CDIH)=34.394 E(NOE )=19.344 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1588.974 E(kin)=807.738 temperature=1007.366 | | Etotal =781.236 grad(E)=63.756 E(BOND)=264.207 E(ANGL)=347.754 | | E(IMPR)=99.500 E(VDW )=17.648 E(CDIH)=27.856 E(NOE )=24.271 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1579.319 E(kin)=767.002 temperature=956.563 | | Etotal =812.317 grad(E)=66.262 E(BOND)=278.325 E(ANGL)=383.765 | | E(IMPR)=87.084 E(VDW )=16.455 E(CDIH)=22.300 E(NOE )=24.388 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1555.877 E(kin)=807.223 temperature=1006.724 | | Etotal =748.654 grad(E)=63.679 E(BOND)=261.037 E(ANGL)=324.017 | | E(IMPR)=103.350 E(VDW )=16.693 E(CDIH)=26.527 E(NOE )=17.030 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1574.943 E(kin)=778.413 temperature=970.794 | | Etotal =796.529 grad(E)=68.044 E(BOND)=286.675 E(ANGL)=356.656 | | E(IMPR)=91.310 E(VDW )=17.731 E(CDIH)=23.580 E(NOE )=20.577 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1570.154 E(kin)=811.298 temperature=1011.806 | | Etotal =758.857 grad(E)=63.908 E(BOND)=256.561 E(ANGL)=371.287 | | E(IMPR)=75.012 E(VDW )=16.637 E(CDIH)=17.678 E(NOE )=21.682 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1603.154 E(kin)=799.135 temperature=996.637 | | Etotal =804.019 grad(E)=64.644 E(BOND)=259.630 E(ANGL)=404.197 | | E(IMPR)=75.374 E(VDW )=19.337 E(CDIH)=25.431 E(NOE )=20.051 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1601.782 E(kin)=806.364 temperature=1005.653 | | Etotal =795.418 grad(E)=65.625 E(BOND)=268.929 E(ANGL)=357.615 | | E(IMPR)=85.871 E(VDW )=23.443 E(CDIH)=33.639 E(NOE )=25.920 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1632.235 E(kin)=815.177 temperature=1016.643 | | Etotal =817.058 grad(E)=67.184 E(BOND)=286.443 E(ANGL)=358.264 | | E(IMPR)=92.933 E(VDW )=25.238 E(CDIH)=31.857 E(NOE )=22.323 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1591.408 E(kin)=793.963 temperature=990.187 | | Etotal =797.446 grad(E)=65.765 E(BOND)=265.923 E(ANGL)=379.028 | | E(IMPR)=92.987 E(VDW )=26.122 E(CDIH)=17.306 E(NOE )=16.080 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1583.002 E(kin)=784.324 temperature=978.166 | | Etotal =798.678 grad(E)=61.960 E(BOND)=237.108 E(ANGL)=403.834 | | E(IMPR)=82.698 E(VDW )=27.001 E(CDIH)=27.551 E(NOE )=20.486 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1628.703 E(kin)=789.053 temperature=984.064 | | Etotal =839.650 grad(E)=66.357 E(BOND)=259.929 E(ANGL)=416.975 | | E(IMPR)=88.994 E(VDW )=26.184 E(CDIH)=22.621 E(NOE )=24.947 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1584.741 E(kin)=815.282 temperature=1016.775 | | Etotal =769.458 grad(E)=64.368 E(BOND)=263.281 E(ANGL)=351.553 | | E(IMPR)=85.724 E(VDW )=25.933 E(CDIH)=14.589 E(NOE )=28.379 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1595.980 E(kin)=800.075 temperature=997.809 | | Etotal =795.905 grad(E)=67.158 E(BOND)=262.413 E(ANGL)=381.133 | | E(IMPR)=89.531 E(VDW )=25.656 E(CDIH)=21.779 E(NOE )=15.394 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1583.264 E(kin)=815.609 temperature=1017.183 | | Etotal =767.654 grad(E)=65.037 E(BOND)=268.501 E(ANGL)=330.054 | | E(IMPR)=87.812 E(VDW )=26.190 E(CDIH)=26.806 E(NOE )=28.291 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1635.231 E(kin)=798.337 temperature=995.641 | | Etotal =836.894 grad(E)=63.666 E(BOND)=254.505 E(ANGL)=377.466 | | E(IMPR)=130.501 E(VDW )=25.656 E(CDIH)=22.939 E(NOE )=25.827 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1593.457 E(kin)=828.412 temperature=1033.150 | | Etotal =765.045 grad(E)=64.244 E(BOND)=249.153 E(ANGL)=359.060 | | E(IMPR)=96.037 E(VDW )=21.369 E(CDIH)=25.332 E(NOE )=14.094 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1603.258 E(kin)=826.206 temperature=1030.399 | | Etotal =777.052 grad(E)=64.954 E(BOND)=252.688 E(ANGL)=377.931 | | E(IMPR)=73.131 E(VDW )=20.321 E(CDIH)=32.287 E(NOE )=20.693 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1624.046 E(kin)=828.946 temperature=1033.816 | | Etotal =795.100 grad(E)=65.002 E(BOND)=289.754 E(ANGL)=364.602 | | E(IMPR)=78.541 E(VDW )=18.954 E(CDIH)=26.725 E(NOE )=16.525 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1609.781 E(kin)=816.118 temperature=1017.817 | | Etotal =793.663 grad(E)=65.931 E(BOND)=277.723 E(ANGL)=363.956 | | E(IMPR)=92.014 E(VDW )=18.512 E(CDIH)=18.517 E(NOE )=22.940 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1620.141 E(kin)=831.770 temperature=1037.337 | | Etotal =788.372 grad(E)=67.130 E(BOND)=280.716 E(ANGL)=356.959 | | E(IMPR)=88.383 E(VDW )=17.147 E(CDIH)=18.501 E(NOE )=26.666 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1606.881 E(kin)=761.158 temperature=949.274 | | Etotal =845.723 grad(E)=67.510 E(BOND)=305.590 E(ANGL)=387.425 | | E(IMPR)=90.859 E(VDW )=16.350 E(CDIH)=19.513 E(NOE )=25.986 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1651.711 E(kin)=818.360 temperature=1020.613 | | Etotal =833.351 grad(E)=66.486 E(BOND)=280.150 E(ANGL)=404.831 | | E(IMPR)=85.142 E(VDW )=18.358 E(CDIH)=24.612 E(NOE )=20.258 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1634.047 E(kin)=818.077 temperature=1020.261 | | Etotal =815.970 grad(E)=66.853 E(BOND)=293.772 E(ANGL)=374.997 | | E(IMPR)=86.269 E(VDW )=17.488 E(CDIH)=24.189 E(NOE )=19.256 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1606.545 E(kin)=835.104 temperature=1041.495 | | Etotal =771.442 grad(E)=65.355 E(BOND)=278.225 E(ANGL)=360.457 | | E(IMPR)=75.259 E(VDW )=16.787 E(CDIH)=21.935 E(NOE )=18.779 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1609.662 E(kin)=837.322 temperature=1044.261 | | Etotal =772.340 grad(E)=67.842 E(BOND)=287.444 E(ANGL)=359.858 | | E(IMPR)=73.051 E(VDW )=17.616 E(CDIH)=20.215 E(NOE )=14.156 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1593.958 E(kin)=768.540 temperature=958.481 | | Etotal =825.417 grad(E)=70.610 E(BOND)=284.048 E(ANGL)=424.308 | | E(IMPR)=70.301 E(VDW )=16.768 E(CDIH)=19.225 E(NOE )=10.767 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1589.076 E(kin)=806.489 temperature=1005.808 | | Etotal =782.587 grad(E)=63.871 E(BOND)=257.112 E(ANGL)=396.298 | | E(IMPR)=84.846 E(VDW )=16.397 E(CDIH)=17.362 E(NOE )=10.572 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1597.475 E(kin)=845.789 temperature=1054.821 | | Etotal =751.687 grad(E)=65.209 E(BOND)=262.076 E(ANGL)=341.711 | | E(IMPR)=91.444 E(VDW )=16.890 E(CDIH)=18.291 E(NOE )=21.275 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1588.858 E(kin)=797.741 temperature=994.899 | | Etotal =791.116 grad(E)=66.968 E(BOND)=267.720 E(ANGL)=382.758 | | E(IMPR)=83.676 E(VDW )=16.222 E(CDIH)=21.885 E(NOE )=18.855 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1594.170 E(kin)=754.555 temperature=941.040 | | Etotal =839.615 grad(E)=69.350 E(BOND)=312.726 E(ANGL)=384.003 | | E(IMPR)=88.435 E(VDW )=14.446 E(CDIH)=22.187 E(NOE )=17.817 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1598.311 E(kin)=802.777 temperature=1001.179 | | Etotal =795.535 grad(E)=68.160 E(BOND)=299.027 E(ANGL)=367.796 | | E(IMPR)=68.370 E(VDW )=14.988 E(CDIH)=27.043 E(NOE )=18.310 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1602.023 E(kin)=775.449 temperature=967.097 | | Etotal =826.574 grad(E)=66.130 E(BOND)=289.065 E(ANGL)=408.269 | | E(IMPR)=74.971 E(VDW )=15.992 E(CDIH)=22.736 E(NOE )=15.541 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1616.546 E(kin)=791.882 temperature=987.592 | | Etotal =824.664 grad(E)=68.570 E(BOND)=311.852 E(ANGL)=380.228 | | E(IMPR)=81.289 E(VDW )=14.219 E(CDIH)=23.870 E(NOE )=13.206 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1606.986 E(kin)=813.274 temperature=1014.270 | | Etotal =793.712 grad(E)=65.660 E(BOND)=263.793 E(ANGL)=378.160 | | E(IMPR)=82.832 E(VDW )=12.471 E(CDIH)=20.688 E(NOE )=35.768 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1604.449 E(kin)=773.040 temperature=964.093 | | Etotal =831.409 grad(E)=67.380 E(BOND)=285.275 E(ANGL)=413.932 | | E(IMPR)=74.442 E(VDW )=12.514 E(CDIH)=20.940 E(NOE )=24.304 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1600.281 E(kin)=784.437 temperature=978.306 | | Etotal =815.844 grad(E)=70.047 E(BOND)=282.151 E(ANGL)=394.645 | | E(IMPR)=68.035 E(VDW )=14.904 E(CDIH)=34.065 E(NOE )=22.044 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1607.517 E(kin)=792.596 temperature=988.482 | | Etotal =814.922 grad(E)=69.825 E(BOND)=325.326 E(ANGL)=337.197 | | E(IMPR)=78.434 E(VDW )=18.050 E(CDIH)=37.760 E(NOE )=18.154 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1608.618 E(kin)=771.841 temperature=962.598 | | Etotal =836.777 grad(E)=68.342 E(BOND)=279.844 E(ANGL)=390.900 | | E(IMPR)=82.488 E(VDW )=20.695 E(CDIH)=39.838 E(NOE )=23.011 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1599.823 E(kin)=822.762 temperature=1026.103 | | Etotal =777.061 grad(E)=68.778 E(BOND)=277.724 E(ANGL)=366.294 | | E(IMPR)=74.207 E(VDW )=21.099 E(CDIH)=31.214 E(NOE )=6.522 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1603.580 E(kin)=812.525 temperature=1013.336 | | Etotal =791.055 grad(E)=65.734 E(BOND)=296.198 E(ANGL)=347.501 | | E(IMPR)=84.411 E(VDW )=21.503 E(CDIH)=22.803 E(NOE )=18.639 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1595.037 E(kin)=771.994 temperature=962.788 | | Etotal =823.043 grad(E)=67.695 E(BOND)=241.669 E(ANGL)=434.526 | | E(IMPR)=79.277 E(VDW )=21.242 E(CDIH)=24.868 E(NOE )=21.460 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1595.342 E(kin)=740.797 temperature=923.881 | | Etotal =854.545 grad(E)=70.051 E(BOND)=323.391 E(ANGL)=406.884 | | E(IMPR)=68.582 E(VDW )=20.081 E(CDIH)=20.830 E(NOE )=14.777 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1619.217 E(kin)=809.376 temperature=1009.409 | | Etotal =809.841 grad(E)=65.760 E(BOND)=277.051 E(ANGL)=368.750 | | E(IMPR)=88.536 E(VDW )=20.673 E(CDIH)=26.418 E(NOE )=28.413 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1608.131 E(kin)=816.565 temperature=1018.375 | | Etotal =791.567 grad(E)=67.096 E(BOND)=268.738 E(ANGL)=377.815 | | E(IMPR)=81.217 E(VDW )=20.876 E(CDIH)=19.930 E(NOE )=22.990 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1614.303 E(kin)=822.557 temperature=1025.847 | | Etotal =791.746 grad(E)=68.896 E(BOND)=289.597 E(ANGL)=368.597 | | E(IMPR)=83.836 E(VDW )=18.483 E(CDIH)=14.769 E(NOE )=16.464 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1580.077 E(kin)=784.027 temperature=977.795 | | Etotal =796.050 grad(E)=66.978 E(BOND)=263.226 E(ANGL)=381.540 | | E(IMPR)=101.616 E(VDW )=18.127 E(CDIH)=16.798 E(NOE )=14.743 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1586.103 E(kin)=813.974 temperature=1015.144 | | Etotal =772.128 grad(E)=67.912 E(BOND)=280.131 E(ANGL)=350.384 | | E(IMPR)=84.576 E(VDW )=18.084 E(CDIH)=19.213 E(NOE )=19.741 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1596.587 E(kin)=816.104 temperature=1017.800 | | Etotal =780.483 grad(E)=67.741 E(BOND)=278.329 E(ANGL)=383.803 | | E(IMPR)=62.640 E(VDW )=18.936 E(CDIH)=23.527 E(NOE )=13.247 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1625.427 E(kin)=812.059 temperature=1012.755 | | Etotal =813.368 grad(E)=69.241 E(BOND)=285.132 E(ANGL)=384.984 | | E(IMPR)=77.475 E(VDW )=21.126 E(CDIH)=22.671 E(NOE )=21.980 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1648.469 E(kin)=797.860 temperature=995.047 | | Etotal =850.609 grad(E)=71.440 E(BOND)=305.059 E(ANGL)=412.352 | | E(IMPR)=72.750 E(VDW )=21.851 E(CDIH)=24.880 E(NOE )=13.717 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1662.313 E(kin)=831.547 temperature=1037.059 | | Etotal =830.766 grad(E)=68.331 E(BOND)=270.943 E(ANGL)=395.729 | | E(IMPR)=102.057 E(VDW )=22.088 E(CDIH)=23.501 E(NOE )=16.449 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1604.720 E(kin)=838.931 temperature=1046.269 | | Etotal =765.789 grad(E)=64.550 E(BOND)=272.342 E(ANGL)=367.922 | | E(IMPR)=75.024 E(VDW )=21.908 E(CDIH)=15.096 E(NOE )=13.497 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1589.929 E(kin)=766.223 temperature=955.590 | | Etotal =823.707 grad(E)=68.438 E(BOND)=291.809 E(ANGL)=381.897 | | E(IMPR)=94.752 E(VDW )=23.666 E(CDIH)=14.999 E(NOE )=16.585 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1595.366 E(kin)=804.983 temperature=1003.930 | | Etotal =790.383 grad(E)=67.078 E(BOND)=287.393 E(ANGL)=347.775 | | E(IMPR)=101.388 E(VDW )=24.693 E(CDIH)=15.914 E(NOE )=13.220 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1607.428 E(kin)=802.914 temperature=1001.350 | | Etotal =804.514 grad(E)=65.328 E(BOND)=284.545 E(ANGL)=360.712 | | E(IMPR)=94.130 E(VDW )=26.774 E(CDIH)=23.574 E(NOE )=14.778 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1616.298 E(kin)=780.302 temperature=973.150 | | Etotal =835.996 grad(E)=69.618 E(BOND)=293.408 E(ANGL)=394.935 | | E(IMPR)=78.649 E(VDW )=27.529 E(CDIH)=32.447 E(NOE )=9.028 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1616.892 E(kin)=778.541 temperature=970.953 | | Etotal =838.351 grad(E)=66.288 E(BOND)=294.156 E(ANGL)=401.118 | | E(IMPR)=72.528 E(VDW )=25.592 E(CDIH)=31.555 E(NOE )=13.403 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1611.199 E(kin)=809.097 temperature=1009.061 | | Etotal =802.102 grad(E)=67.707 E(BOND)=239.486 E(ANGL)=392.489 | | E(IMPR)=103.886 E(VDW )=25.964 E(CDIH)=24.138 E(NOE )=16.140 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1617.369 E(kin)=777.274 temperature=969.373 | | Etotal =840.095 grad(E)=70.138 E(BOND)=291.730 E(ANGL)=390.982 | | E(IMPR)=87.897 E(VDW )=23.846 E(CDIH)=25.739 E(NOE )=19.901 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1591.343 E(kin)=795.882 temperature=992.580 | | Etotal =795.461 grad(E)=66.529 E(BOND)=278.084 E(ANGL)=366.351 | | E(IMPR)=88.764 E(VDW )=23.972 E(CDIH)=24.635 E(NOE )=13.656 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1599.292 E(kin)=777.698 temperature=969.901 | | Etotal =821.594 grad(E)=69.213 E(BOND)=278.557 E(ANGL)=412.539 | | E(IMPR)=62.238 E(VDW )=23.407 E(CDIH)=35.302 E(NOE )=9.552 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1597.631 E(kin)=779.249 temperature=971.836 | | Etotal =818.382 grad(E)=69.601 E(BOND)=274.516 E(ANGL)=395.972 | | E(IMPR)=81.670 E(VDW )=21.917 E(CDIH)=29.908 E(NOE )=14.399 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1585.653 E(kin)=819.286 temperature=1021.768 | | Etotal =766.367 grad(E)=65.886 E(BOND)=256.814 E(ANGL)=349.874 | | E(IMPR)=106.888 E(VDW )=20.847 E(CDIH)=23.697 E(NOE )=8.248 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1618.273 E(kin)=769.987 temperature=960.286 | | Etotal =848.286 grad(E)=70.876 E(BOND)=282.559 E(ANGL)=385.087 | | E(IMPR)=106.201 E(VDW )=20.109 E(CDIH)=38.407 E(NOE )=15.922 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1611.619 E(kin)=816.589 temperature=1018.404 | | Etotal =795.031 grad(E)=66.264 E(BOND)=270.528 E(ANGL)=369.217 | | E(IMPR)=83.138 E(VDW )=18.959 E(CDIH)=30.952 E(NOE )=22.235 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1625.913 E(kin)=821.962 temperature=1025.106 | | Etotal =803.950 grad(E)=68.495 E(BOND)=285.163 E(ANGL)=364.803 | | E(IMPR)=71.409 E(VDW )=20.262 E(CDIH)=33.014 E(NOE )=29.299 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1628.011 E(kin)=800.325 temperature=998.121 | | Etotal =827.686 grad(E)=70.341 E(BOND)=274.560 E(ANGL)=404.871 | | E(IMPR)=86.914 E(VDW )=22.531 E(CDIH)=24.050 E(NOE )=14.759 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1574.747 E(kin)=811.716 temperature=1012.327 | | Etotal =763.032 grad(E)=65.551 E(BOND)=279.110 E(ANGL)=358.364 | | E(IMPR)=73.139 E(VDW )=23.421 E(CDIH)=18.155 E(NOE )=10.843 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1602.617 E(kin)=834.993 temperature=1041.357 | | Etotal =767.624 grad(E)=65.263 E(BOND)=242.295 E(ANGL)=363.501 | | E(IMPR)=89.157 E(VDW )=25.084 E(CDIH)=27.137 E(NOE )=20.451 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1624.964 E(kin)=804.908 temperature=1003.836 | | Etotal =820.057 grad(E)=69.997 E(BOND)=284.568 E(ANGL)=395.915 | | E(IMPR)=77.651 E(VDW )=25.943 E(CDIH)=28.802 E(NOE )=7.177 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1600.187 E(kin)=801.397 temperature=999.458 | | Etotal =798.790 grad(E)=67.132 E(BOND)=262.598 E(ANGL)=385.561 | | E(IMPR)=80.239 E(VDW )=24.397 E(CDIH)=32.140 E(NOE )=13.856 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1629.885 E(kin)=782.976 temperature=976.484 | | Etotal =846.910 grad(E)=66.312 E(BOND)=276.987 E(ANGL)=419.682 | | E(IMPR)=69.409 E(VDW )=23.241 E(CDIH)=29.261 E(NOE )=28.329 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1622.796 E(kin)=824.358 temperature=1028.094 | | Etotal =798.438 grad(E)=68.663 E(BOND)=276.176 E(ANGL)=383.679 | | E(IMPR)=71.971 E(VDW )=22.475 E(CDIH)=26.267 E(NOE )=17.870 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1623.908 E(kin)=823.152 temperature=1026.589 | | Etotal =800.756 grad(E)=66.642 E(BOND)=277.189 E(ANGL)=380.399 | | E(IMPR)=85.666 E(VDW )=21.776 E(CDIH)=24.642 E(NOE )=11.084 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1629.682 E(kin)=808.211 temperature=1007.956 | | Etotal =821.471 grad(E)=69.311 E(BOND)=294.506 E(ANGL)=370.357 | | E(IMPR)=88.796 E(VDW )=22.829 E(CDIH)=26.176 E(NOE )=18.809 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1649.778 E(kin)=795.571 temperature=992.192 | | Etotal =854.207 grad(E)=71.919 E(BOND)=304.649 E(ANGL)=406.155 | | E(IMPR)=67.118 E(VDW )=22.104 E(CDIH)=35.586 E(NOE )=18.595 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1623.949 E(kin)=822.821 temperature=1026.176 | | Etotal =801.129 grad(E)=67.679 E(BOND)=256.844 E(ANGL)=388.184 | | E(IMPR)=82.711 E(VDW )=21.106 E(CDIH)=31.334 E(NOE )=20.949 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1632.985 E(kin)=756.127 temperature=943.000 | | Etotal =876.857 grad(E)=72.943 E(BOND)=302.316 E(ANGL)=410.044 | | E(IMPR)=99.746 E(VDW )=18.144 E(CDIH)=34.486 E(NOE )=12.122 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1617.282 E(kin)=785.716 temperature=979.901 | | Etotal =831.567 grad(E)=69.634 E(BOND)=277.226 E(ANGL)=380.463 | | E(IMPR)=99.281 E(VDW )=18.381 E(CDIH)=42.307 E(NOE )=13.909 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1652.996 E(kin)=785.062 temperature=979.085 | | Etotal =867.935 grad(E)=73.872 E(BOND)=323.150 E(ANGL)=399.759 | | E(IMPR)=74.625 E(VDW )=18.283 E(CDIH)=37.219 E(NOE )=14.901 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1623.099 E(kin)=823.237 temperature=1026.696 | | Etotal =799.862 grad(E)=67.507 E(BOND)=249.188 E(ANGL)=409.269 | | E(IMPR)=68.325 E(VDW )=19.359 E(CDIH)=32.293 E(NOE )=21.429 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1634.891 E(kin)=830.852 temperature=1036.193 | | Etotal =804.039 grad(E)=68.578 E(BOND)=285.061 E(ANGL)=381.351 | | E(IMPR)=70.205 E(VDW )=19.259 E(CDIH)=26.716 E(NOE )=21.446 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1595.092 E(kin)=820.914 temperature=1023.799 | | Etotal =774.178 grad(E)=67.372 E(BOND)=305.908 E(ANGL)=343.315 | | E(IMPR)=73.274 E(VDW )=18.411 E(CDIH)=24.491 E(NOE )=8.779 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1598.578 E(kin)=775.086 temperature=966.644 | | Etotal =823.492 grad(E)=67.817 E(BOND)=285.274 E(ANGL)=401.441 | | E(IMPR)=84.051 E(VDW )=17.492 E(CDIH)=20.045 E(NOE )=15.190 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1602.878 E(kin)=779.683 temperature=972.378 | | Etotal =823.195 grad(E)=67.575 E(BOND)=269.606 E(ANGL)=422.752 | | E(IMPR)=71.026 E(VDW )=16.396 E(CDIH)=26.411 E(NOE )=17.004 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1614.374 E(kin)=793.090 temperature=989.098 | | Etotal =821.284 grad(E)=69.267 E(BOND)=299.334 E(ANGL)=399.610 | | E(IMPR)=66.526 E(VDW )=16.522 E(CDIH)=19.348 E(NOE )=19.945 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1588.608 E(kin)=779.039 temperature=971.575 | | Etotal =809.568 grad(E)=68.760 E(BOND)=310.990 E(ANGL)=356.730 | | E(IMPR)=79.356 E(VDW )=15.202 E(CDIH)=25.377 E(NOE )=21.913 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1599.366 E(kin)=787.830 temperature=982.538 | | Etotal =811.536 grad(E)=69.367 E(BOND)=294.191 E(ANGL)=397.865 | | E(IMPR)=64.704 E(VDW )=15.234 E(CDIH)=19.655 E(NOE )=19.887 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1572.237 E(kin)=813.925 temperature=1015.082 | | Etotal =758.312 grad(E)=68.138 E(BOND)=301.705 E(ANGL)=337.714 | | E(IMPR)=69.319 E(VDW )=16.389 E(CDIH)=13.826 E(NOE )=19.361 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1592.848 E(kin)=809.063 temperature=1009.019 | | Etotal =783.784 grad(E)=65.812 E(BOND)=242.971 E(ANGL)=399.636 | | E(IMPR)=79.647 E(VDW )=15.216 E(CDIH)=16.645 E(NOE )=29.669 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1625.987 E(kin)=813.967 temperature=1015.134 | | Etotal =812.020 grad(E)=69.512 E(BOND)=299.110 E(ANGL)=381.452 | | E(IMPR)=72.298 E(VDW )=15.594 E(CDIH)=23.106 E(NOE )=20.460 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1615.790 E(kin)=839.535 temperature=1047.022 | | Etotal =776.255 grad(E)=67.420 E(BOND)=301.768 E(ANGL)=343.897 | | E(IMPR)=67.971 E(VDW )=16.673 E(CDIH)=16.782 E(NOE )=29.164 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1603.755 E(kin)=768.232 temperature=958.097 | | Etotal =835.523 grad(E)=68.985 E(BOND)=292.485 E(ANGL)=404.065 | | E(IMPR)=81.900 E(VDW )=18.038 E(CDIH)=17.113 E(NOE )=21.923 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1633.120 E(kin)=805.493 temperature=1004.567 | | Etotal =827.627 grad(E)=68.451 E(BOND)=262.271 E(ANGL)=420.375 | | E(IMPR)=79.446 E(VDW )=19.121 E(CDIH)=21.577 E(NOE )=24.837 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1617.416 E(kin)=819.351 temperature=1021.850 | | Etotal =798.064 grad(E)=65.745 E(BOND)=253.190 E(ANGL)=404.759 | | E(IMPR)=80.852 E(VDW )=18.701 E(CDIH)=24.456 E(NOE )=16.106 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1616.610 E(kin)=823.539 temperature=1027.072 | | Etotal =793.071 grad(E)=65.157 E(BOND)=291.394 E(ANGL)=360.042 | | E(IMPR)=81.823 E(VDW )=19.215 E(CDIH)=16.109 E(NOE )=24.488 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1618.883 E(kin)=791.430 temperature=987.028 | | Etotal =827.452 grad(E)=66.760 E(BOND)=308.623 E(ANGL)=368.888 | | E(IMPR)=90.552 E(VDW )=18.096 E(CDIH)=15.552 E(NOE )=25.742 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1601.325 E(kin)=817.834 temperature=1019.957 | | Etotal =783.491 grad(E)=64.186 E(BOND)=254.747 E(ANGL)=403.623 | | E(IMPR)=75.051 E(VDW )=16.637 E(CDIH)=20.291 E(NOE )=13.141 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1589.536 E(kin)=800.742 temperature=998.641 | | Etotal =788.794 grad(E)=67.254 E(BOND)=247.261 E(ANGL)=403.210 | | E(IMPR)=87.608 E(VDW )=15.251 E(CDIH)=15.565 E(NOE )=19.899 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1626.614 E(kin)=826.200 temperature=1030.391 | | Etotal =800.414 grad(E)=66.791 E(BOND)=276.377 E(ANGL)=400.294 | | E(IMPR)=75.156 E(VDW )=16.913 E(CDIH)=13.148 E(NOE )=18.526 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1625.877 E(kin)=809.888 temperature=1010.048 | | Etotal =815.989 grad(E)=65.784 E(BOND)=283.850 E(ANGL)=412.743 | | E(IMPR)=71.135 E(VDW )=18.099 E(CDIH)=13.124 E(NOE )=17.038 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1622.126 E(kin)=795.352 temperature=991.919 | | Etotal =826.774 grad(E)=68.536 E(BOND)=279.201 E(ANGL)=412.182 | | E(IMPR)=72.106 E(VDW )=20.746 E(CDIH)=24.727 E(NOE )=17.812 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1642.472 E(kin)=788.850 temperature=983.811 | | Etotal =853.622 grad(E)=68.653 E(BOND)=308.890 E(ANGL)=376.338 | | E(IMPR)=93.397 E(VDW )=22.119 E(CDIH)=37.868 E(NOE )=15.010 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1634.829 E(kin)=784.763 temperature=978.712 | | Etotal =850.066 grad(E)=69.608 E(BOND)=263.845 E(ANGL)=414.982 | | E(IMPR)=96.061 E(VDW )=22.222 E(CDIH)=29.266 E(NOE )=23.691 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1626.535 E(kin)=764.119 temperature=952.967 | | Etotal =862.416 grad(E)=70.143 E(BOND)=286.488 E(ANGL)=406.314 | | E(IMPR)=105.832 E(VDW )=20.067 E(CDIH)=19.626 E(NOE )=24.089 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1608.725 E(kin)=825.676 temperature=1029.737 | | Etotal =783.049 grad(E)=66.861 E(BOND)=300.506 E(ANGL)=353.455 | | E(IMPR)=75.875 E(VDW )=18.754 E(CDIH)=16.394 E(NOE )=18.065 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1599.161 E(kin)=753.309 temperature=939.485 | | Etotal =845.852 grad(E)=69.616 E(BOND)=311.530 E(ANGL)=397.114 | | E(IMPR)=76.417 E(VDW )=19.372 E(CDIH)=10.587 E(NOE )=30.832 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1587.738 E(kin)=802.156 temperature=1000.405 | | Etotal =785.582 grad(E)=69.470 E(BOND)=291.318 E(ANGL)=352.986 | | E(IMPR)=93.486 E(VDW )=19.465 E(CDIH)=10.158 E(NOE )=18.169 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1580.728 E(kin)=756.737 temperature=943.761 | | Etotal =823.991 grad(E)=68.990 E(BOND)=271.181 E(ANGL)=391.547 | | E(IMPR)=96.426 E(VDW )=22.309 E(CDIH)=12.138 E(NOE )=30.388 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1595.631 E(kin)=771.768 temperature=962.506 | | Etotal =823.863 grad(E)=70.038 E(BOND)=308.119 E(ANGL)=367.789 | | E(IMPR)=89.624 E(VDW )=22.922 E(CDIH)=13.121 E(NOE )=22.287 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1609.780 E(kin)=742.645 temperature=926.186 | | Etotal =867.135 grad(E)=70.022 E(BOND)=310.829 E(ANGL)=403.991 | | E(IMPR)=91.011 E(VDW )=22.007 E(CDIH)=22.534 E(NOE )=16.762 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1599.899 E(kin)=805.614 temperature=1004.718 | | Etotal =794.285 grad(E)=68.511 E(BOND)=269.940 E(ANGL)=379.083 | | E(IMPR)=85.813 E(VDW )=21.980 E(CDIH)=16.300 E(NOE )=21.169 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1636.095 E(kin)=784.026 temperature=977.794 | | Etotal =852.069 grad(E)=69.584 E(BOND)=291.387 E(ANGL)=407.066 | | E(IMPR)=95.735 E(VDW )=22.418 E(CDIH)=19.025 E(NOE )=16.437 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1650.189 E(kin)=811.122 temperature=1011.586 | | Etotal =839.068 grad(E)=67.401 E(BOND)=280.057 E(ANGL)=385.897 | | E(IMPR)=97.534 E(VDW )=21.243 E(CDIH)=27.132 E(NOE )=27.205 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1613.882 E(kin)=825.770 temperature=1029.855 | | Etotal =788.111 grad(E)=67.315 E(BOND)=276.948 E(ANGL)=360.160 | | E(IMPR)=89.916 E(VDW )=19.996 E(CDIH)=18.125 E(NOE )=22.967 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1618.803 E(kin)=820.624 temperature=1023.437 | | Etotal =798.180 grad(E)=68.339 E(BOND)=278.398 E(ANGL)=368.696 | | E(IMPR)=90.688 E(VDW )=19.848 E(CDIH)=22.454 E(NOE )=18.095 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1614.177 E(kin)=824.574 temperature=1028.363 | | Etotal =789.604 grad(E)=65.465 E(BOND)=289.704 E(ANGL)=368.904 | | E(IMPR)=76.708 E(VDW )=18.556 E(CDIH)=21.446 E(NOE )=14.286 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1611.929 E(kin)=845.072 temperature=1053.927 | | Etotal =766.857 grad(E)=68.300 E(BOND)=273.534 E(ANGL)=340.120 | | E(IMPR)=107.544 E(VDW )=17.768 E(CDIH)=10.662 E(NOE )=17.228 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1621.382 E(kin)=789.109 temperature=984.133 | | Etotal =832.272 grad(E)=70.521 E(BOND)=311.573 E(ANGL)=379.412 | | E(IMPR)=77.349 E(VDW )=17.113 E(CDIH)=23.095 E(NOE )=23.730 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2785.929 E(kin)=808.768 temperature=1008.651 | | Etotal =1977.161 grad(E)=146.986 E(BOND)=293.994 E(ANGL)=899.808 | | E(IMPR)=715.894 E(VDW )=16.972 E(CDIH)=26.140 E(NOE )=24.353 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1801.329 E(kin)=811.380 temperature=1011.908 | | Etotal =989.949 grad(E)=105.633 E(BOND)=263.841 E(ANGL)=456.985 | | E(IMPR)=197.838 E(VDW )=19.151 E(CDIH)=26.906 E(NOE )=25.228 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1744.373 E(kin)=808.453 temperature=1008.258 | | Etotal =935.920 grad(E)=98.580 E(BOND)=293.682 E(ANGL)=398.444 | | E(IMPR)=182.124 E(VDW )=20.485 E(CDIH)=22.898 E(NOE )=18.287 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1712.398 E(kin)=825.094 temperature=1029.012 | | Etotal =887.304 grad(E)=96.980 E(BOND)=224.555 E(ANGL)=442.072 | | E(IMPR)=161.246 E(VDW )=20.347 E(CDIH)=23.412 E(NOE )=15.671 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1716.853 E(kin)=792.467 temperature=988.321 | | Etotal =924.387 grad(E)=98.328 E(BOND)=281.518 E(ANGL)=457.185 | | E(IMPR)=131.450 E(VDW )=20.136 E(CDIH)=24.040 E(NOE )=10.057 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1708.877 E(kin)=778.806 temperature=971.284 | | Etotal =930.071 grad(E)=99.974 E(BOND)=284.109 E(ANGL)=448.417 | | E(IMPR)=142.172 E(VDW )=20.517 E(CDIH)=21.882 E(NOE )=12.974 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1701.854 E(kin)=838.188 temperature=1045.342 | | Etotal =863.667 grad(E)=98.035 E(BOND)=239.927 E(ANGL)=418.784 | | E(IMPR)=151.847 E(VDW )=17.381 E(CDIH)=15.616 E(NOE )=20.112 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1710.304 E(kin)=810.703 temperature=1011.064 | | Etotal =899.601 grad(E)=99.016 E(BOND)=306.795 E(ANGL)=418.420 | | E(IMPR)=118.176 E(VDW )=16.382 E(CDIH)=19.173 E(NOE )=20.655 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1729.310 E(kin)=742.833 temperature=926.420 | | Etotal =986.476 grad(E)=103.270 E(BOND)=311.208 E(ANGL)=470.745 | | E(IMPR)=151.300 E(VDW )=17.725 E(CDIH)=25.131 E(NOE )=10.367 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1711.697 E(kin)=846.492 temperature=1055.698 | | Etotal =865.205 grad(E)=93.688 E(BOND)=250.907 E(ANGL)=395.497 | | E(IMPR)=159.808 E(VDW )=16.507 E(CDIH)=22.095 E(NOE )=20.392 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1711.067 E(kin)=835.003 temperature=1041.370 | | Etotal =876.063 grad(E)=96.972 E(BOND)=271.663 E(ANGL)=400.099 | | E(IMPR)=149.830 E(VDW )=17.637 E(CDIH)=18.899 E(NOE )=17.936 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1723.581 E(kin)=817.628 temperature=1019.701 | | Etotal =905.952 grad(E)=99.732 E(BOND)=295.484 E(ANGL)=429.680 | | E(IMPR)=116.332 E(VDW )=19.578 E(CDIH)=24.843 E(NOE )=20.035 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1715.964 E(kin)=794.670 temperature=991.068 | | Etotal =921.294 grad(E)=98.347 E(BOND)=312.171 E(ANGL)=415.163 | | E(IMPR)=134.184 E(VDW )=19.904 E(CDIH)=18.672 E(NOE )=21.200 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1716.455 E(kin)=829.080 temperature=1033.983 | | Etotal =887.375 grad(E)=99.116 E(BOND)=325.995 E(ANGL)=361.528 | | E(IMPR)=140.083 E(VDW )=19.194 E(CDIH)=22.488 E(NOE )=18.088 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1708.229 E(kin)=815.938 temperature=1017.593 | | Etotal =892.291 grad(E)=98.232 E(BOND)=281.618 E(ANGL)=457.743 | | E(IMPR)=104.691 E(VDW )=18.062 E(CDIH)=20.507 E(NOE )=9.671 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1740.403 E(kin)=776.961 temperature=968.982 | | Etotal =963.442 grad(E)=105.692 E(BOND)=280.414 E(ANGL)=493.055 | | E(IMPR)=130.173 E(VDW )=17.501 E(CDIH)=19.367 E(NOE )=22.932 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1725.594 E(kin)=842.792 temperature=1051.083 | | Etotal =882.802 grad(E)=100.084 E(BOND)=274.813 E(ANGL)=415.651 | | E(IMPR)=135.289 E(VDW )=16.598 E(CDIH)=22.309 E(NOE )=18.142 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1717.152 E(kin)=839.924 temperature=1047.507 | | Etotal =877.228 grad(E)=95.988 E(BOND)=240.924 E(ANGL)=423.950 | | E(IMPR)=144.215 E(VDW )=16.382 E(CDIH)=26.292 E(NOE )=25.465 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1694.586 E(kin)=821.315 temperature=1024.299 | | Etotal =873.270 grad(E)=101.652 E(BOND)=297.582 E(ANGL)=404.087 | | E(IMPR)=114.984 E(VDW )=17.194 E(CDIH)=21.907 E(NOE )=17.517 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1701.743 E(kin)=831.104 temperature=1036.508 | | Etotal =870.638 grad(E)=98.625 E(BOND)=294.213 E(ANGL)=384.667 | | E(IMPR)=127.981 E(VDW )=18.479 E(CDIH)=25.977 E(NOE )=19.321 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1725.112 E(kin)=734.348 temperature=915.838 | | Etotal =990.765 grad(E)=102.377 E(BOND)=338.408 E(ANGL)=437.305 | | E(IMPR)=142.788 E(VDW )=20.687 E(CDIH)=23.837 E(NOE )=27.739 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1714.706 E(kin)=773.711 temperature=964.929 | | Etotal =940.995 grad(E)=100.029 E(BOND)=328.016 E(ANGL)=452.843 | | E(IMPR)=97.477 E(VDW )=20.476 E(CDIH)=21.897 E(NOE )=20.287 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1716.786 E(kin)=805.302 temperature=1004.329 | | Etotal =911.484 grad(E)=97.796 E(BOND)=249.641 E(ANGL)=483.246 | | E(IMPR)=119.606 E(VDW )=20.728 E(CDIH)=22.203 E(NOE )=16.060 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1711.881 E(kin)=794.456 temperature=990.802 | | Etotal =917.425 grad(E)=99.062 E(BOND)=303.420 E(ANGL)=431.965 | | E(IMPR)=108.802 E(VDW )=19.845 E(CDIH)=20.746 E(NOE )=32.647 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1724.998 E(kin)=756.045 temperature=942.897 | | Etotal =968.953 grad(E)=101.279 E(BOND)=300.558 E(ANGL)=482.587 | | E(IMPR)=120.597 E(VDW )=19.929 E(CDIH)=23.059 E(NOE )=22.222 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1706.781 E(kin)=814.616 temperature=1015.944 | | Etotal =892.165 grad(E)=98.840 E(BOND)=303.566 E(ANGL)=405.999 | | E(IMPR)=112.758 E(VDW )=17.645 E(CDIH)=20.917 E(NOE )=31.281 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1694.594 E(kin)=830.405 temperature=1035.635 | | Etotal =864.189 grad(E)=95.065 E(BOND)=286.137 E(ANGL)=413.203 | | E(IMPR)=99.146 E(VDW )=16.139 E(CDIH)=25.257 E(NOE )=24.306 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1698.837 E(kin)=829.713 temperature=1034.772 | | Etotal =869.124 grad(E)=93.504 E(BOND)=280.241 E(ANGL)=404.143 | | E(IMPR)=126.534 E(VDW )=15.443 E(CDIH)=22.008 E(NOE )=20.756 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1710.774 E(kin)=797.819 temperature=994.996 | | Etotal =912.955 grad(E)=97.821 E(BOND)=337.664 E(ANGL)=424.986 | | E(IMPR)=87.800 E(VDW )=15.041 E(CDIH)=23.843 E(NOE )=23.621 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1733.141 E(kin)=825.001 temperature=1028.896 | | Etotal =908.139 grad(E)=98.999 E(BOND)=294.750 E(ANGL)=450.726 | | E(IMPR)=92.542 E(VDW )=15.469 E(CDIH)=23.849 E(NOE )=30.804 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1719.200 E(kin)=813.457 temperature=1014.499 | | Etotal =905.743 grad(E)=98.747 E(BOND)=283.456 E(ANGL)=448.389 | | E(IMPR)=110.133 E(VDW )=16.352 E(CDIH)=23.527 E(NOE )=23.886 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1696.826 E(kin)=776.001 temperature=967.785 | | Etotal =920.826 grad(E)=96.328 E(BOND)=306.645 E(ANGL)=421.068 | | E(IMPR)=124.095 E(VDW )=18.533 E(CDIH)=26.516 E(NOE )=23.968 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1717.493 E(kin)=780.561 temperature=973.472 | | Etotal =936.932 grad(E)=98.816 E(BOND)=300.843 E(ANGL)=448.130 | | E(IMPR)=132.141 E(VDW )=19.413 E(CDIH)=21.869 E(NOE )=14.535 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1698.917 E(kin)=796.941 temperature=993.901 | | Etotal =901.976 grad(E)=97.209 E(BOND)=279.657 E(ANGL)=458.605 | | E(IMPR)=117.842 E(VDW )=19.836 E(CDIH)=18.132 E(NOE )=7.905 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1705.218 E(kin)=796.209 temperature=992.988 | | Etotal =909.009 grad(E)=98.069 E(BOND)=340.535 E(ANGL)=403.860 | | E(IMPR)=115.760 E(VDW )=18.633 E(CDIH)=15.032 E(NOE )=15.189 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1707.223 E(kin)=793.723 temperature=989.887 | | Etotal =913.500 grad(E)=97.156 E(BOND)=316.425 E(ANGL)=420.901 | | E(IMPR)=122.488 E(VDW )=18.538 E(CDIH)=18.364 E(NOE )=16.784 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1709.810 E(kin)=775.074 temperature=966.629 | | Etotal =934.736 grad(E)=99.244 E(BOND)=282.650 E(ANGL)=485.101 | | E(IMPR)=106.027 E(VDW )=19.001 E(CDIH)=19.638 E(NOE )=22.320 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1712.240 E(kin)=817.998 temperature=1020.162 | | Etotal =894.242 grad(E)=99.925 E(BOND)=323.299 E(ANGL)=373.416 | | E(IMPR)=138.237 E(VDW )=20.702 E(CDIH)=21.855 E(NOE )=16.732 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1736.156 E(kin)=790.728 temperature=986.152 | | Etotal =945.429 grad(E)=100.774 E(BOND)=304.221 E(ANGL)=458.510 | | E(IMPR)=127.843 E(VDW )=19.702 E(CDIH)=19.308 E(NOE )=15.844 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1687.468 E(kin)=819.869 temperature=1022.495 | | Etotal =867.600 grad(E)=95.288 E(BOND)=277.529 E(ANGL)=425.999 | | E(IMPR)=111.430 E(VDW )=19.562 E(CDIH)=18.807 E(NOE )=14.274 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1701.732 E(kin)=819.960 temperature=1022.609 | | Etotal =881.772 grad(E)=95.858 E(BOND)=323.198 E(ANGL)=398.675 | | E(IMPR)=107.805 E(VDW )=19.541 E(CDIH)=15.757 E(NOE )=16.798 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1705.963 E(kin)=797.546 temperature=994.656 | | Etotal =908.416 grad(E)=96.831 E(BOND)=299.325 E(ANGL)=427.896 | | E(IMPR)=118.146 E(VDW )=19.999 E(CDIH)=26.439 E(NOE )=16.611 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1716.135 E(kin)=810.610 temperature=1010.948 | | Etotal =905.525 grad(E)=95.942 E(BOND)=304.581 E(ANGL)=430.882 | | E(IMPR)=101.562 E(VDW )=18.173 E(CDIH)=30.871 E(NOE )=19.456 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1713.702 E(kin)=812.693 temperature=1013.545 | | Etotal =901.010 grad(E)=99.081 E(BOND)=273.829 E(ANGL)=432.742 | | E(IMPR)=120.160 E(VDW )=19.114 E(CDIH)=27.057 E(NOE )=28.108 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1700.218 E(kin)=767.005 temperature=956.566 | | Etotal =933.214 grad(E)=100.121 E(BOND)=322.079 E(ANGL)=424.692 | | E(IMPR)=131.781 E(VDW )=17.986 E(CDIH)=16.473 E(NOE )=20.204 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1710.879 E(kin)=814.093 temperature=1015.292 | | Etotal =896.786 grad(E)=99.472 E(BOND)=305.949 E(ANGL)=413.167 | | E(IMPR)=112.301 E(VDW )=18.255 E(CDIH)=25.610 E(NOE )=21.503 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1712.721 E(kin)=765.340 temperature=954.489 | | Etotal =947.381 grad(E)=102.193 E(BOND)=296.769 E(ANGL)=443.396 | | E(IMPR)=144.643 E(VDW )=19.048 E(CDIH)=20.903 E(NOE )=22.623 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1712.273 E(kin)=796.550 temperature=993.413 | | Etotal =915.723 grad(E)=99.492 E(BOND)=307.984 E(ANGL)=434.042 | | E(IMPR)=115.802 E(VDW )=18.071 E(CDIH)=18.737 E(NOE )=21.088 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1680.847 E(kin)=777.322 temperature=969.433 | | Etotal =903.525 grad(E)=97.763 E(BOND)=315.146 E(ANGL)=407.166 | | E(IMPR)=122.228 E(VDW )=16.005 E(CDIH)=27.247 E(NOE )=15.733 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1697.137 E(kin)=833.537 temperature=1039.541 | | Etotal =863.600 grad(E)=97.283 E(BOND)=288.895 E(ANGL)=394.956 | | E(IMPR)=123.709 E(VDW )=16.019 E(CDIH)=26.380 E(NOE )=13.640 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1734.409 E(kin)=836.042 temperature=1042.666 | | Etotal =898.367 grad(E)=96.138 E(BOND)=313.903 E(ANGL)=410.406 | | E(IMPR)=109.777 E(VDW )=18.281 E(CDIH)=29.299 E(NOE )=16.700 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1714.581 E(kin)=812.905 temperature=1013.810 | | Etotal =901.676 grad(E)=96.248 E(BOND)=273.412 E(ANGL)=441.344 | | E(IMPR)=121.301 E(VDW )=18.435 E(CDIH)=31.480 E(NOE )=15.704 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1700.387 E(kin)=830.213 temperature=1035.396 | | Etotal =870.174 grad(E)=95.089 E(BOND)=281.002 E(ANGL)=417.963 | | E(IMPR)=113.540 E(VDW )=18.723 E(CDIH)=16.535 E(NOE )=22.411 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1691.614 E(kin)=764.306 temperature=953.201 | | Etotal =927.308 grad(E)=100.384 E(BOND)=324.923 E(ANGL)=418.958 | | E(IMPR)=124.687 E(VDW )=18.447 E(CDIH)=14.046 E(NOE )=26.247 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1699.140 E(kin)=822.011 temperature=1025.167 | | Etotal =877.129 grad(E)=93.400 E(BOND)=287.765 E(ANGL)=405.478 | | E(IMPR)=125.532 E(VDW )=17.862 E(CDIH)=20.615 E(NOE )=19.877 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1676.031 E(kin)=772.451 temperature=963.358 | | Etotal =903.580 grad(E)=96.617 E(BOND)=350.316 E(ANGL)=383.342 | | E(IMPR)=115.293 E(VDW )=17.041 E(CDIH)=19.602 E(NOE )=17.986 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1686.765 E(kin)=797.431 temperature=994.512 | | Etotal =889.333 grad(E)=93.923 E(BOND)=326.066 E(ANGL)=395.350 | | E(IMPR)=110.185 E(VDW )=17.576 E(CDIH)=22.529 E(NOE )=17.626 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1689.902 E(kin)=843.319 temperature=1051.740 | | Etotal =846.584 grad(E)=94.650 E(BOND)=286.344 E(ANGL)=364.635 | | E(IMPR)=128.195 E(VDW )=17.467 E(CDIH)=31.326 E(NOE )=18.616 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1680.923 E(kin)=798.341 temperature=995.647 | | Etotal =882.582 grad(E)=96.654 E(BOND)=291.736 E(ANGL)=380.372 | | E(IMPR)=145.769 E(VDW )=15.393 E(CDIH)=32.075 E(NOE )=17.236 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1689.505 E(kin)=768.366 temperature=958.264 | | Etotal =921.139 grad(E)=101.153 E(BOND)=270.977 E(ANGL)=460.127 | | E(IMPR)=141.149 E(VDW )=13.403 E(CDIH)=20.837 E(NOE )=14.645 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1689.722 E(kin)=835.889 temperature=1042.475 | | Etotal =853.833 grad(E)=98.832 E(BOND)=304.821 E(ANGL)=374.683 | | E(IMPR)=126.509 E(VDW )=13.055 E(CDIH)=13.968 E(NOE )=20.797 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1687.610 E(kin)=859.321 temperature=1071.697 | | Etotal =828.289 grad(E)=97.991 E(BOND)=272.526 E(ANGL)=385.572 | | E(IMPR)=119.414 E(VDW )=14.442 E(CDIH)=13.953 E(NOE )=22.384 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1696.235 E(kin)=731.582 temperature=912.388 | | Etotal =964.654 grad(E)=101.479 E(BOND)=299.685 E(ANGL)=496.252 | | E(IMPR)=124.207 E(VDW )=14.669 E(CDIH)=19.651 E(NOE )=10.189 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1685.509 E(kin)=755.595 temperature=942.336 | | Etotal =929.914 grad(E)=99.933 E(BOND)=289.531 E(ANGL)=474.271 | | E(IMPR)=111.720 E(VDW )=15.537 E(CDIH)=23.050 E(NOE )=15.805 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1713.072 E(kin)=822.454 temperature=1025.719 | | Etotal =890.619 grad(E)=102.638 E(BOND)=279.057 E(ANGL)=435.245 | | E(IMPR)=120.468 E(VDW )=15.154 E(CDIH)=17.759 E(NOE )=22.936 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1679.300 E(kin)=811.895 temperature=1012.550 | | Etotal =867.405 grad(E)=100.862 E(BOND)=305.740 E(ANGL)=376.038 | | E(IMPR)=145.487 E(VDW )=15.741 E(CDIH)=13.473 E(NOE )=10.928 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1688.810 E(kin)=820.956 temperature=1023.851 | | Etotal =867.853 grad(E)=101.029 E(BOND)=301.742 E(ANGL)=425.491 | | E(IMPR)=97.245 E(VDW )=15.118 E(CDIH)=17.952 E(NOE )=10.305 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1721.138 E(kin)=766.543 temperature=955.990 | | Etotal =954.596 grad(E)=106.312 E(BOND)=299.629 E(ANGL)=452.849 | | E(IMPR)=146.859 E(VDW )=15.436 E(CDIH)=25.542 E(NOE )=14.281 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1735.121 E(kin)=776.839 temperature=968.831 | | Etotal =958.282 grad(E)=108.762 E(BOND)=323.925 E(ANGL)=445.391 | | E(IMPR)=136.762 E(VDW )=13.871 E(CDIH)=21.826 E(NOE )=16.508 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1723.052 E(kin)=829.622 temperature=1034.658 | | Etotal =893.430 grad(E)=102.812 E(BOND)=304.296 E(ANGL)=406.404 | | E(IMPR)=118.197 E(VDW )=14.075 E(CDIH)=18.955 E(NOE )=31.504 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1709.654 E(kin)=812.621 temperature=1013.456 | | Etotal =897.033 grad(E)=106.453 E(BOND)=288.577 E(ANGL)=406.527 | | E(IMPR)=142.808 E(VDW )=14.838 E(CDIH)=16.099 E(NOE )=28.185 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1710.422 E(kin)=802.190 temperature=1000.448 | | Etotal =908.231 grad(E)=102.837 E(BOND)=274.415 E(ANGL)=452.903 | | E(IMPR)=123.061 E(VDW )=15.985 E(CDIH)=23.781 E(NOE )=18.086 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1719.173 E(kin)=786.071 temperature=980.344 | | Etotal =933.103 grad(E)=102.502 E(BOND)=314.923 E(ANGL)=430.060 | | E(IMPR)=119.001 E(VDW )=14.633 E(CDIH)=26.082 E(NOE )=28.405 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1711.160 E(kin)=774.858 temperature=966.360 | | Etotal =936.302 grad(E)=102.073 E(BOND)=306.447 E(ANGL)=449.388 | | E(IMPR)=132.041 E(VDW )=12.521 E(CDIH)=15.098 E(NOE )=20.806 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1688.285 E(kin)=811.603 temperature=1012.186 | | Etotal =876.682 grad(E)=101.200 E(BOND)=319.231 E(ANGL)=403.786 | | E(IMPR)=102.704 E(VDW )=11.584 E(CDIH)=15.748 E(NOE )=23.628 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1704.990 E(kin)=768.564 temperature=958.511 | | Etotal =936.426 grad(E)=103.428 E(BOND)=313.264 E(ANGL)=446.416 | | E(IMPR)=128.483 E(VDW )=12.524 E(CDIH)=20.343 E(NOE )=15.397 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1694.427 E(kin)=772.929 temperature=963.955 | | Etotal =921.498 grad(E)=99.526 E(BOND)=329.279 E(ANGL)=401.647 | | E(IMPR)=126.831 E(VDW )=13.538 E(CDIH)=27.090 E(NOE )=23.114 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1694.758 E(kin)=807.307 temperature=1006.829 | | Etotal =887.451 grad(E)=100.885 E(BOND)=310.443 E(ANGL)=418.208 | | E(IMPR)=108.020 E(VDW )=14.961 E(CDIH)=18.717 E(NOE )=17.103 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1679.072 E(kin)=796.775 temperature=993.693 | | Etotal =882.298 grad(E)=97.370 E(BOND)=293.077 E(ANGL)=402.393 | | E(IMPR)=131.168 E(VDW )=16.320 E(CDIH)=17.612 E(NOE )=21.727 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1690.535 E(kin)=852.867 temperature=1063.649 | | Etotal =837.667 grad(E)=94.039 E(BOND)=281.534 E(ANGL)=385.908 | | E(IMPR)=119.427 E(VDW )=19.795 E(CDIH)=16.340 E(NOE )=14.664 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1707.039 E(kin)=799.131 temperature=996.632 | | Etotal =907.909 grad(E)=98.830 E(BOND)=317.827 E(ANGL)=411.262 | | E(IMPR)=115.689 E(VDW )=21.118 E(CDIH)=20.928 E(NOE )=21.086 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1708.025 E(kin)=813.448 temperature=1014.487 | | Etotal =894.577 grad(E)=97.382 E(BOND)=332.942 E(ANGL)=387.360 | | E(IMPR)=112.567 E(VDW )=19.977 E(CDIH)=24.924 E(NOE )=16.807 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1697.395 E(kin)=755.588 temperature=942.328 | | Etotal =941.807 grad(E)=103.894 E(BOND)=359.643 E(ANGL)=416.194 | | E(IMPR)=104.677 E(VDW )=18.847 E(CDIH)=22.326 E(NOE )=20.121 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1697.158 E(kin)=780.814 temperature=973.788 | | Etotal =916.344 grad(E)=99.697 E(BOND)=330.727 E(ANGL)=410.236 | | E(IMPR)=119.470 E(VDW )=16.502 E(CDIH)=16.027 E(NOE )=23.382 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1681.876 E(kin)=782.652 temperature=976.080 | | Etotal =899.225 grad(E)=97.518 E(BOND)=269.796 E(ANGL)=466.636 | | E(IMPR)=108.869 E(VDW )=16.723 E(CDIH)=13.521 E(NOE )=23.679 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1712.503 E(kin)=783.981 temperature=977.738 | | Etotal =928.523 grad(E)=101.848 E(BOND)=362.984 E(ANGL)=381.000 | | E(IMPR)=126.699 E(VDW )=16.392 E(CDIH)=13.483 E(NOE )=27.965 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1711.733 E(kin)=791.673 temperature=987.331 | | Etotal =920.060 grad(E)=101.416 E(BOND)=316.249 E(ANGL)=421.618 | | E(IMPR)=131.397 E(VDW )=16.272 E(CDIH)=12.166 E(NOE )=22.358 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1701.459 E(kin)=843.257 temperature=1051.663 | | Etotal =858.203 grad(E)=96.135 E(BOND)=280.100 E(ANGL)=421.836 | | E(IMPR)=101.352 E(VDW )=16.193 E(CDIH)=17.337 E(NOE )=21.385 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1715.297 E(kin)=780.695 temperature=973.639 | | Etotal =934.603 grad(E)=104.207 E(BOND)=344.521 E(ANGL)=390.565 | | E(IMPR)=145.234 E(VDW )=16.589 E(CDIH)=15.439 E(NOE )=22.254 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1721.891 E(kin)=780.621 temperature=973.548 | | Etotal =941.270 grad(E)=104.276 E(BOND)=298.462 E(ANGL)=466.641 | | E(IMPR)=121.211 E(VDW )=17.051 E(CDIH)=18.081 E(NOE )=19.823 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1710.192 E(kin)=844.596 temperature=1053.333 | | Etotal =865.596 grad(E)=102.796 E(BOND)=246.691 E(ANGL)=423.259 | | E(IMPR)=135.236 E(VDW )=15.766 E(CDIH)=18.477 E(NOE )=26.167 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1724.895 E(kin)=823.580 temperature=1027.123 | | Etotal =901.315 grad(E)=99.734 E(BOND)=302.752 E(ANGL)=422.206 | | E(IMPR)=119.883 E(VDW )=15.875 E(CDIH)=15.654 E(NOE )=24.946 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1715.786 E(kin)=815.584 temperature=1017.152 | | Etotal =900.201 grad(E)=99.314 E(BOND)=299.056 E(ANGL)=423.369 | | E(IMPR)=103.531 E(VDW )=15.819 E(CDIH)=13.501 E(NOE )=44.926 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1719.501 E(kin)=827.913 temperature=1032.528 | | Etotal =891.588 grad(E)=101.124 E(BOND)=297.821 E(ANGL)=419.797 | | E(IMPR)=126.966 E(VDW )=16.236 E(CDIH)=12.268 E(NOE )=18.499 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1725.489 E(kin)=804.756 temperature=1003.647 | | Etotal =920.733 grad(E)=105.070 E(BOND)=365.879 E(ANGL)=374.913 | | E(IMPR)=126.259 E(VDW )=15.748 E(CDIH)=14.100 E(NOE )=23.832 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1712.957 E(kin)=784.369 temperature=978.222 | | Etotal =928.588 grad(E)=101.926 E(BOND)=312.539 E(ANGL)=442.443 | | E(IMPR)=122.213 E(VDW )=15.430 E(CDIH)=16.478 E(NOE )=19.485 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1710.894 E(kin)=841.504 temperature=1049.477 | | Etotal =869.390 grad(E)=100.064 E(BOND)=275.325 E(ANGL)=410.238 | | E(IMPR)=127.288 E(VDW )=16.642 E(CDIH)=19.521 E(NOE )=20.376 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1728.657 E(kin)=791.980 temperature=987.713 | | Etotal =936.677 grad(E)=105.926 E(BOND)=302.500 E(ANGL)=454.899 | | E(IMPR)=111.838 E(VDW )=18.012 E(CDIH)=18.656 E(NOE )=30.772 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1706.130 E(kin)=787.969 temperature=982.711 | | Etotal =918.161 grad(E)=101.168 E(BOND)=336.938 E(ANGL)=411.189 | | E(IMPR)=119.388 E(VDW )=18.124 E(CDIH)=17.489 E(NOE )=15.033 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1726.845 E(kin)=795.881 temperature=992.579 | | Etotal =930.964 grad(E)=103.682 E(BOND)=307.297 E(ANGL)=443.268 | | E(IMPR)=118.901 E(VDW )=17.032 E(CDIH)=21.805 E(NOE )=22.661 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1717.034 E(kin)=817.097 temperature=1019.038 | | Etotal =899.937 grad(E)=100.412 E(BOND)=299.012 E(ANGL)=395.204 | | E(IMPR)=143.509 E(VDW )=16.980 E(CDIH)=19.048 E(NOE )=26.184 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1703.069 E(kin)=811.456 temperature=1012.003 | | Etotal =891.613 grad(E)=101.761 E(BOND)=300.112 E(ANGL)=431.344 | | E(IMPR)=110.495 E(VDW )=16.255 E(CDIH)=13.296 E(NOE )=20.112 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1689.303 E(kin)=774.333 temperature=965.706 | | Etotal =914.969 grad(E)=101.648 E(BOND)=314.655 E(ANGL)=424.121 | | E(IMPR)=125.370 E(VDW )=16.998 E(CDIH)=12.420 E(NOE )=21.406 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1717.494 E(kin)=811.769 temperature=1012.393 | | Etotal =905.726 grad(E)=101.053 E(BOND)=306.432 E(ANGL)=397.839 | | E(IMPR)=149.131 E(VDW )=16.538 E(CDIH)=16.502 E(NOE )=19.284 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1714.166 E(kin)=802.465 temperature=1000.789 | | Etotal =911.702 grad(E)=100.403 E(BOND)=312.438 E(ANGL)=394.614 | | E(IMPR)=156.090 E(VDW )=15.659 E(CDIH)=12.628 E(NOE )=20.272 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1726.045 E(kin)=753.687 temperature=939.956 | | Etotal =972.359 grad(E)=105.367 E(BOND)=352.364 E(ANGL)=432.939 | | E(IMPR)=128.005 E(VDW )=15.061 E(CDIH)=16.930 E(NOE )=27.061 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1714.146 E(kin)=830.185 temperature=1035.360 | | Etotal =883.962 grad(E)=103.030 E(BOND)=317.715 E(ANGL)=398.873 | | E(IMPR)=115.056 E(VDW )=16.981 E(CDIH)=16.546 E(NOE )=18.791 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1717.963 E(kin)=784.693 temperature=978.625 | | Etotal =933.271 grad(E)=103.135 E(BOND)=315.129 E(ANGL)=456.291 | | E(IMPR)=110.332 E(VDW )=16.944 E(CDIH)=12.422 E(NOE )=22.152 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1723.522 E(kin)=786.895 temperature=981.371 | | Etotal =936.627 grad(E)=104.244 E(BOND)=310.221 E(ANGL)=446.005 | | E(IMPR)=127.759 E(VDW )=16.768 E(CDIH)=18.274 E(NOE )=17.600 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1709.007 E(kin)=871.336 temperature=1086.682 | | Etotal =837.671 grad(E)=94.847 E(BOND)=295.160 E(ANGL)=383.227 | | E(IMPR)=91.679 E(VDW )=16.440 E(CDIH)=21.193 E(NOE )=29.972 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1719.012 E(kin)=805.224 temperature=1004.231 | | Etotal =913.787 grad(E)=102.896 E(BOND)=274.253 E(ANGL)=415.545 | | E(IMPR)=150.378 E(VDW )=16.239 E(CDIH)=20.055 E(NOE )=37.318 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1708.547 E(kin)=826.033 temperature=1030.183 | | Etotal =882.513 grad(E)=97.253 E(BOND)=307.712 E(ANGL)=397.646 | | E(IMPR)=117.860 E(VDW )=15.112 E(CDIH)=20.329 E(NOE )=23.853 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1725.747 E(kin)=835.212 temperature=1041.630 | | Etotal =890.535 grad(E)=100.535 E(BOND)=281.524 E(ANGL)=426.619 | | E(IMPR)=120.031 E(VDW )=15.054 E(CDIH)=16.526 E(NOE )=30.782 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1712.365 E(kin)=815.029 temperature=1016.459 | | Etotal =897.336 grad(E)=99.949 E(BOND)=263.643 E(ANGL)=470.334 | | E(IMPR)=109.016 E(VDW )=15.287 E(CDIH)=16.644 E(NOE )=22.412 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1702.760 E(kin)=838.958 temperature=1046.302 | | Etotal =863.802 grad(E)=95.409 E(BOND)=301.392 E(ANGL)=402.840 | | E(IMPR)=101.250 E(VDW )=15.836 E(CDIH)=13.954 E(NOE )=28.531 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1704.186 E(kin)=773.852 temperature=965.105 | | Etotal =930.334 grad(E)=101.282 E(BOND)=300.638 E(ANGL)=447.672 | | E(IMPR)=120.844 E(VDW )=16.723 E(CDIH)=9.648 E(NOE )=34.810 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1709.172 E(kin)=815.883 temperature=1017.524 | | Etotal =893.289 grad(E)=101.282 E(BOND)=305.427 E(ANGL)=428.943 | | E(IMPR)=112.638 E(VDW )=17.675 E(CDIH)=11.562 E(NOE )=17.044 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1717.452 E(kin)=829.227 temperature=1034.166 | | Etotal =888.225 grad(E)=97.218 E(BOND)=305.345 E(ANGL)=402.097 | | E(IMPR)=130.838 E(VDW )=17.361 E(CDIH)=10.675 E(NOE )=21.909 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1717.550 E(kin)=768.457 temperature=958.377 | | Etotal =949.092 grad(E)=104.612 E(BOND)=315.220 E(ANGL)=445.250 | | E(IMPR)=136.267 E(VDW )=18.112 E(CDIH)=12.122 E(NOE )=22.121 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1699.498 E(kin)=841.126 temperature=1049.006 | | Etotal =858.372 grad(E)=97.523 E(BOND)=284.995 E(ANGL)=410.442 | | E(IMPR)=116.922 E(VDW )=17.984 E(CDIH)=12.967 E(NOE )=15.062 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1702.708 E(kin)=788.571 temperature=983.462 | | Etotal =914.137 grad(E)=100.735 E(BOND)=334.833 E(ANGL)=397.241 | | E(IMPR)=132.687 E(VDW )=18.658 E(CDIH)=15.229 E(NOE )=15.490 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1699.886 E(kin)=797.093 temperature=994.090 | | Etotal =902.793 grad(E)=98.712 E(BOND)=298.978 E(ANGL)=422.627 | | E(IMPR)=117.432 E(VDW )=18.879 E(CDIH)=27.761 E(NOE )=17.117 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1709.297 E(kin)=840.582 temperature=1048.327 | | Etotal =868.715 grad(E)=99.512 E(BOND)=273.881 E(ANGL)=437.732 | | E(IMPR)=86.954 E(VDW )=17.530 E(CDIH)=30.512 E(NOE )=22.106 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1718.412 E(kin)=852.622 temperature=1063.343 | | Etotal =865.790 grad(E)=98.073 E(BOND)=272.471 E(ANGL)=417.470 | | E(IMPR)=104.434 E(VDW )=16.770 E(CDIH)=29.847 E(NOE )=24.797 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1739.303 E(kin)=784.449 temperature=978.322 | | Etotal =954.854 grad(E)=106.328 E(BOND)=320.551 E(ANGL)=454.199 | | E(IMPR)=120.505 E(VDW )=17.413 E(CDIH)=26.177 E(NOE )=16.009 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1708.472 E(kin)=792.163 temperature=987.942 | | Etotal =916.309 grad(E)=97.839 E(BOND)=335.481 E(ANGL)=425.214 | | E(IMPR)=105.657 E(VDW )=17.006 E(CDIH)=22.851 E(NOE )=10.100 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1720.762 E(kin)=838.738 temperature=1046.028 | | Etotal =882.023 grad(E)=104.813 E(BOND)=325.544 E(ANGL)=399.274 | | E(IMPR)=95.978 E(VDW )=16.956 E(CDIH)=24.363 E(NOE )=19.908 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1699.107 E(kin)=809.188 temperature=1009.174 | | Etotal =889.920 grad(E)=103.615 E(BOND)=287.356 E(ANGL)=441.339 | | E(IMPR)=104.744 E(VDW )=15.628 E(CDIH)=18.003 E(NOE )=22.849 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1700.174 E(kin)=780.287 temperature=973.130 | | Etotal =919.887 grad(E)=105.955 E(BOND)=303.171 E(ANGL)=446.997 | | E(IMPR)=121.483 E(VDW )=15.448 E(CDIH)=19.392 E(NOE )=13.396 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1694.961 E(kin)=818.523 temperature=1020.816 | | Etotal =876.438 grad(E)=97.701 E(BOND)=297.549 E(ANGL)=397.882 | | E(IMPR)=126.670 E(VDW )=15.701 E(CDIH)=19.702 E(NOE )=18.935 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1708.803 E(kin)=781.952 temperature=975.207 | | Etotal =926.851 grad(E)=103.416 E(BOND)=321.549 E(ANGL)=417.370 | | E(IMPR)=134.774 E(VDW )=15.876 E(CDIH)=17.276 E(NOE )=20.006 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1698.779 E(kin)=790.133 temperature=985.410 | | Etotal =908.646 grad(E)=105.746 E(BOND)=311.141 E(ANGL)=399.957 | | E(IMPR)=148.031 E(VDW )=16.686 E(CDIH)=12.211 E(NOE )=20.620 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1684.275 E(kin)=775.044 temperature=966.592 | | Etotal =909.230 grad(E)=105.152 E(BOND)=280.343 E(ANGL)=444.596 | | E(IMPR)=123.074 E(VDW )=17.894 E(CDIH)=19.149 E(NOE )=24.174 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1706.842 E(kin)=803.941 temperature=1002.631 | | Etotal =902.900 grad(E)=102.703 E(BOND)=327.763 E(ANGL)=427.219 | | E(IMPR)=91.926 E(VDW )=18.327 E(CDIH)=23.664 E(NOE )=14.001 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2806.513 E(kin)=783.507 temperature=977.146 | | Etotal =2023.006 grad(E)=125.333 E(BOND)=314.448 E(ANGL)=434.321 | | E(IMPR)=121.002 E(VDW )=13.424 E(CDIH)=1123.708 E(NOE )=16.103 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1565.343 E(kin)=779.246 temperature=971.833 | | Etotal =786.096 grad(E)=81.074 E(BOND)=230.156 E(ANGL)=362.148 | | E(IMPR)=78.301 E(VDW )=12.547 E(CDIH)=23.864 E(NOE )=79.080 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02298 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1569.710 E(kin)=779.246 temperature=971.833 | | Etotal =790.463 grad(E)=81.074 E(BOND)=230.156 E(ANGL)=362.148 | | E(IMPR)=78.301 E(VDW )=16.914 E(CDIH)=23.864 E(NOE )=79.080 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1537.428 E(kin)=708.816 temperature=883.996 | | Etotal =828.613 grad(E)=81.146 E(BOND)=230.109 E(ANGL)=405.671 | | E(IMPR)=87.805 E(VDW )=26.918 E(CDIH)=19.828 E(NOE )=58.281 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982217 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1546.962 E(kin)=708.816 temperature=883.996 | | Etotal =838.146 grad(E)=81.148 E(BOND)=230.109 E(ANGL)=405.671 | | E(IMPR)=87.805 E(VDW )=36.452 E(CDIH)=19.828 E(NOE )=58.281 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1425.213 E(kin)=664.813 temperature=829.117 | | Etotal =760.401 grad(E)=83.542 E(BOND)=206.883 E(ANGL)=330.245 | | E(IMPR)=105.879 E(VDW )=20.327 E(CDIH)=37.650 E(NOE )=59.416 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975432 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1432.025 E(kin)=664.813 temperature=829.117 | | Etotal =767.213 grad(E)=83.543 E(BOND)=206.883 E(ANGL)=330.245 | | E(IMPR)=105.879 E(VDW )=27.139 E(CDIH)=37.650 E(NOE )=59.416 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1389.106 E(kin)=635.836 temperature=792.979 | | Etotal =753.270 grad(E)=84.652 E(BOND)=248.127 E(ANGL)=300.698 | | E(IMPR)=86.565 E(VDW )=37.027 E(CDIH)=17.278 E(NOE )=63.575 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991224 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1402.136 E(kin)=635.836 temperature=792.979 | | Etotal =766.300 grad(E)=84.653 E(BOND)=248.127 E(ANGL)=300.698 | | E(IMPR)=86.565 E(VDW )=50.057 E(CDIH)=17.278 E(NOE )=63.575 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1332.271 E(kin)=596.011 temperature=743.312 | | Etotal =736.260 grad(E)=82.098 E(BOND)=218.871 E(ANGL)=349.724 | | E(IMPR)=62.366 E(VDW )=33.545 E(CDIH)=40.030 E(NOE )=31.725 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991082 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1343.568 E(kin)=596.011 temperature=743.312 | | Etotal =747.558 grad(E)=82.097 E(BOND)=218.871 E(ANGL)=349.724 | | E(IMPR)=62.366 E(VDW )=44.842 E(CDIH)=40.030 E(NOE )=31.725 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1268.648 E(kin)=558.840 temperature=696.954 | | Etotal =709.808 grad(E)=82.516 E(BOND)=201.272 E(ANGL)=308.515 | | E(IMPR)=71.305 E(VDW )=30.761 E(CDIH)=30.357 E(NOE )=67.598 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995648 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1278.244 E(kin)=558.840 temperature=696.954 | | Etotal =719.405 grad(E)=82.518 E(BOND)=201.272 E(ANGL)=308.515 | | E(IMPR)=71.305 E(VDW )=40.358 E(CDIH)=30.357 E(NOE )=67.598 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1150.813 E(kin)=522.803 temperature=652.011 | | Etotal =628.010 grad(E)=77.349 E(BOND)=188.325 E(ANGL)=242.286 | | E(IMPR)=79.097 E(VDW )=30.249 E(CDIH)=51.226 E(NOE )=36.828 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00309 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1159.830 E(kin)=522.803 temperature=652.011 | | Etotal =637.028 grad(E)=77.357 E(BOND)=188.325 E(ANGL)=242.286 | | E(IMPR)=79.097 E(VDW )=39.266 E(CDIH)=51.226 E(NOE )=36.828 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1082.899 E(kin)=474.916 temperature=592.290 | | Etotal =607.983 grad(E)=77.335 E(BOND)=159.893 E(ANGL)=276.031 | | E(IMPR)=67.715 E(VDW )=27.285 E(CDIH)=17.764 E(NOE )=59.294 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987149 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1090.441 E(kin)=474.916 temperature=592.290 | | Etotal =615.524 grad(E)=77.344 E(BOND)=159.893 E(ANGL)=276.031 | | E(IMPR)=67.715 E(VDW )=34.827 E(CDIH)=17.764 E(NOE )=59.294 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1027.810 E(kin)=425.252 temperature=530.351 | | Etotal =602.558 grad(E)=72.630 E(BOND)=158.481 E(ANGL)=258.534 | | E(IMPR)=60.994 E(VDW )=27.494 E(CDIH)=33.686 E(NOE )=63.370 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.964274 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1034.382 E(kin)=425.252 temperature=530.351 | | Etotal =609.130 grad(E)=72.649 E(BOND)=158.481 E(ANGL)=258.534 | | E(IMPR)=60.994 E(VDW )=34.066 E(CDIH)=33.686 E(NOE )=63.370 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=923.367 E(kin)=401.489 temperature=500.715 | | Etotal =521.878 grad(E)=70.369 E(BOND)=137.583 E(ANGL)=212.858 | | E(IMPR)=63.085 E(VDW )=27.366 E(CDIH)=10.165 E(NOE )=70.820 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00143 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=929.718 E(kin)=401.489 temperature=500.715 | | Etotal =528.228 grad(E)=70.393 E(BOND)=137.583 E(ANGL)=212.858 | | E(IMPR)=63.085 E(VDW )=33.717 E(CDIH)=10.165 E(NOE )=70.820 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=854.663 E(kin)=356.332 temperature=444.398 | | Etotal =498.331 grad(E)=67.740 E(BOND)=129.536 E(ANGL)=212.145 | | E(IMPR)=61.378 E(VDW )=24.850 E(CDIH)=28.645 E(NOE )=41.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987551 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=859.021 E(kin)=356.332 temperature=444.398 | | Etotal =502.689 grad(E)=67.753 E(BOND)=129.536 E(ANGL)=212.145 | | E(IMPR)=61.378 E(VDW )=29.208 E(CDIH)=28.645 E(NOE )=41.778 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=764.390 E(kin)=328.741 temperature=409.987 | | Etotal =435.650 grad(E)=63.031 E(BOND)=106.362 E(ANGL)=195.106 | | E(IMPR)=44.135 E(VDW )=24.960 E(CDIH)=19.001 E(NOE )=46.085 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02497 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=768.551 E(kin)=328.741 temperature=409.987 | | Etotal =439.810 grad(E)=63.033 E(BOND)=106.362 E(ANGL)=195.106 | | E(IMPR)=44.135 E(VDW )=29.121 E(CDIH)=19.001 E(NOE )=46.085 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=683.124 E(kin)=283.324 temperature=353.346 | | Etotal =399.800 grad(E)=61.705 E(BOND)=98.196 E(ANGL)=167.427 | | E(IMPR)=39.651 E(VDW )=22.038 E(CDIH)=9.178 E(NOE )=63.311 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00956 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=685.477 E(kin)=283.324 temperature=353.346 | | Etotal =402.153 grad(E)=61.721 E(BOND)=98.196 E(ANGL)=167.427 | | E(IMPR)=39.651 E(VDW )=24.391 E(CDIH)=9.178 E(NOE )=63.311 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=590.716 E(kin)=237.267 temperature=295.906 | | Etotal =353.449 grad(E)=54.014 E(BOND)=78.942 E(ANGL)=147.991 | | E(IMPR)=33.224 E(VDW )=17.784 E(CDIH)=15.922 E(NOE )=59.588 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986354 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=592.027 E(kin)=237.267 temperature=295.906 | | Etotal =354.760 grad(E)=54.025 E(BOND)=78.942 E(ANGL)=147.991 | | E(IMPR)=33.224 E(VDW )=19.095 E(CDIH)=15.922 E(NOE )=59.588 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=518.690 E(kin)=202.455 temperature=252.490 | | Etotal =316.236 grad(E)=50.293 E(BOND)=74.684 E(ANGL)=128.684 | | E(IMPR)=27.563 E(VDW )=14.123 E(CDIH)=17.149 E(NOE )=54.033 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00996 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=518.971 E(kin)=202.455 temperature=252.490 | | Etotal =316.516 grad(E)=50.292 E(BOND)=74.684 E(ANGL)=128.684 | | E(IMPR)=27.563 E(VDW )=14.403 E(CDIH)=17.149 E(NOE )=54.033 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=442.178 E(kin)=150.916 temperature=188.214 | | Etotal =291.262 grad(E)=50.154 E(BOND)=67.346 E(ANGL)=112.489 | | E(IMPR)=27.978 E(VDW )=10.375 E(CDIH)=13.253 E(NOE )=59.820 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.941071 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=441.286 E(kin)=150.916 temperature=188.214 | | Etotal =290.370 grad(E)=50.143 E(BOND)=67.346 E(ANGL)=112.489 | | E(IMPR)=27.978 E(VDW )=9.483 E(CDIH)=13.253 E(NOE )=59.820 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=346.338 E(kin)=126.003 temperature=157.144 | | Etotal =220.334 grad(E)=40.075 E(BOND)=51.508 E(ANGL)=75.431 | | E(IMPR)=17.858 E(VDW )=6.180 E(CDIH)=6.399 E(NOE )=62.957 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04763 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=345.240 E(kin)=126.003 temperature=157.144 | | Etotal =219.237 grad(E)=40.081 E(BOND)=51.508 E(ANGL)=75.431 | | E(IMPR)=17.858 E(VDW )=5.083 E(CDIH)=6.399 E(NOE )=62.957 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=267.374 E(kin)=75.588 temperature=94.269 | | Etotal =191.787 grad(E)=35.600 E(BOND)=36.955 E(ANGL)=63.013 | | E(IMPR)=17.538 E(VDW )=5.873 E(CDIH)=12.768 E(NOE )=55.640 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.942686 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =134.404 grad(E)=2.829 E(BOND)=6.639 E(ANGL)=25.317 | | E(IMPR)=3.945 E(VDW )=31.115 E(CDIH)=13.515 E(NOE )=53.874 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =128.723 grad(E)=1.565 E(BOND)=5.503 E(ANGL)=24.820 | | E(IMPR)=3.619 E(VDW )=26.417 E(CDIH)=13.326 E(NOE )=55.038 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =125.979 grad(E)=1.436 E(BOND)=4.999 E(ANGL)=23.917 | | E(IMPR)=3.393 E(VDW )=25.373 E(CDIH)=12.711 E(NOE )=55.588 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =124.016 grad(E)=1.274 E(BOND)=4.787 E(ANGL)=22.783 | | E(IMPR)=3.104 E(VDW )=24.611 E(CDIH)=12.375 E(NOE )=56.356 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =122.436 grad(E)=1.410 E(BOND)=4.621 E(ANGL)=21.915 | | E(IMPR)=2.914 E(VDW )=24.085 E(CDIH)=13.178 E(NOE )=55.723 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =121.074 grad(E)=1.128 E(BOND)=4.393 E(ANGL)=21.013 | | E(IMPR)=3.043 E(VDW )=23.803 E(CDIH)=12.314 E(NOE )=56.509 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =120.083 grad(E)=1.078 E(BOND)=4.311 E(ANGL)=20.939 | | E(IMPR)=2.939 E(VDW )=22.862 E(CDIH)=11.568 E(NOE )=57.463 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =119.243 grad(E)=1.126 E(BOND)=4.246 E(ANGL)=21.390 | | E(IMPR)=3.122 E(VDW )=22.183 E(CDIH)=11.567 E(NOE )=56.735 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =118.735 grad(E)=0.813 E(BOND)=4.069 E(ANGL)=21.094 | | E(IMPR)=3.043 E(VDW )=21.926 E(CDIH)=11.770 E(NOE )=56.834 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =118.331 grad(E)=0.518 E(BOND)=3.877 E(ANGL)=20.774 | | E(IMPR)=3.015 E(VDW )=21.979 E(CDIH)=11.591 E(NOE )=57.095 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =117.981 grad(E)=0.661 E(BOND)=4.057 E(ANGL)=20.571 | | E(IMPR)=3.072 E(VDW )=21.686 E(CDIH)=11.456 E(NOE )=57.138 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =117.689 grad(E)=0.376 E(BOND)=4.068 E(ANGL)=20.880 | | E(IMPR)=2.972 E(VDW )=21.236 E(CDIH)=11.275 E(NOE )=57.259 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0001 ----------------------- | Etotal =117.390 grad(E)=0.664 E(BOND)=3.958 E(ANGL)=20.999 | | E(IMPR)=2.976 E(VDW )=21.120 E(CDIH)=11.342 E(NOE )=56.994 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =117.012 grad(E)=0.519 E(BOND)=3.938 E(ANGL)=20.745 | | E(IMPR)=2.967 E(VDW )=20.988 E(CDIH)=11.824 E(NOE )=56.550 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =116.606 grad(E)=0.811 E(BOND)=3.987 E(ANGL)=20.718 | | E(IMPR)=2.981 E(VDW )=20.708 E(CDIH)=11.901 E(NOE )=56.311 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =116.023 grad(E)=0.540 E(BOND)=4.053 E(ANGL)=20.421 | | E(IMPR)=3.001 E(VDW )=20.295 E(CDIH)=11.921 E(NOE )=56.333 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =115.583 grad(E)=0.767 E(BOND)=4.025 E(ANGL)=20.612 | | E(IMPR)=3.016 E(VDW )=19.908 E(CDIH)=12.124 E(NOE )=55.898 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =115.232 grad(E)=0.654 E(BOND)=3.947 E(ANGL)=20.692 | | E(IMPR)=3.006 E(VDW )=19.600 E(CDIH)=12.579 E(NOE )=55.408 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =114.979 grad(E)=0.483 E(BOND)=3.936 E(ANGL)=20.560 | | E(IMPR)=2.981 E(VDW )=19.503 E(CDIH)=12.675 E(NOE )=55.325 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =114.728 grad(E)=0.536 E(BOND)=4.018 E(ANGL)=20.565 | | E(IMPR)=3.023 E(VDW )=19.199 E(CDIH)=12.511 E(NOE )=55.412 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =114.491 grad(E)=0.568 E(BOND)=3.924 E(ANGL)=20.287 | | E(IMPR)=3.030 E(VDW )=19.164 E(CDIH)=12.449 E(NOE )=55.637 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =114.283 grad(E)=0.299 E(BOND)=3.961 E(ANGL)=20.210 | | E(IMPR)=3.004 E(VDW )=19.128 E(CDIH)=12.379 E(NOE )=55.601 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =114.176 grad(E)=0.321 E(BOND)=3.879 E(ANGL)=20.202 | | E(IMPR)=2.994 E(VDW )=19.087 E(CDIH)=12.344 E(NOE )=55.671 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =114.077 grad(E)=0.314 E(BOND)=3.905 E(ANGL)=20.269 | | E(IMPR)=2.998 E(VDW )=18.864 E(CDIH)=12.246 E(NOE )=55.796 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =113.977 grad(E)=0.305 E(BOND)=3.908 E(ANGL)=20.431 | | E(IMPR)=2.987 E(VDW )=18.583 E(CDIH)=12.120 E(NOE )=55.949 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =113.865 grad(E)=0.330 E(BOND)=3.938 E(ANGL)=20.432 | | E(IMPR)=2.999 E(VDW )=18.553 E(CDIH)=12.044 E(NOE )=55.900 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =113.756 grad(E)=0.392 E(BOND)=3.903 E(ANGL)=20.375 | | E(IMPR)=3.021 E(VDW )=18.627 E(CDIH)=12.123 E(NOE )=55.707 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =113.629 grad(E)=0.405 E(BOND)=3.935 E(ANGL)=20.479 | | E(IMPR)=3.040 E(VDW )=18.488 E(CDIH)=12.060 E(NOE )=55.625 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =113.467 grad(E)=0.425 E(BOND)=3.938 E(ANGL)=20.320 | | E(IMPR)=3.013 E(VDW )=18.527 E(CDIH)=11.847 E(NOE )=55.821 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =113.258 grad(E)=0.636 E(BOND)=3.940 E(ANGL)=20.313 | | E(IMPR)=2.947 E(VDW )=18.244 E(CDIH)=11.849 E(NOE )=55.965 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =113.061 grad(E)=0.467 E(BOND)=3.936 E(ANGL)=20.241 | | E(IMPR)=2.913 E(VDW )=17.869 E(CDIH)=12.081 E(NOE )=56.021 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =112.829 grad(E)=0.621 E(BOND)=4.011 E(ANGL)=20.093 | | E(IMPR)=2.941 E(VDW )=17.788 E(CDIH)=12.380 E(NOE )=55.615 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =112.481 grad(E)=0.651 E(BOND)=4.005 E(ANGL)=20.016 | | E(IMPR)=2.860 E(VDW )=17.443 E(CDIH)=12.589 E(NOE )=55.568 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =112.174 grad(E)=0.453 E(BOND)=3.819 E(ANGL)=19.761 | | E(IMPR)=2.931 E(VDW )=17.089 E(CDIH)=12.719 E(NOE )=55.855 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =111.944 grad(E)=0.464 E(BOND)=3.804 E(ANGL)=19.990 | | E(IMPR)=2.884 E(VDW )=16.947 E(CDIH)=12.504 E(NOE )=55.815 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =111.776 grad(E)=0.321 E(BOND)=3.756 E(ANGL)=20.006 | | E(IMPR)=2.846 E(VDW )=17.051 E(CDIH)=12.098 E(NOE )=56.019 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =111.706 grad(E)=0.245 E(BOND)=3.751 E(ANGL)=19.976 | | E(IMPR)=2.865 E(VDW )=17.055 E(CDIH)=11.969 E(NOE )=56.090 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =111.648 grad(E)=0.297 E(BOND)=3.755 E(ANGL)=19.986 | | E(IMPR)=2.870 E(VDW )=17.034 E(CDIH)=11.883 E(NOE )=56.120 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =111.593 grad(E)=0.280 E(BOND)=3.751 E(ANGL)=20.032 | | E(IMPR)=2.866 E(VDW )=17.049 E(CDIH)=11.705 E(NOE )=56.191 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =111.515 grad(E)=0.287 E(BOND)=3.755 E(ANGL)=20.163 | | E(IMPR)=2.874 E(VDW )=16.969 E(CDIH)=11.664 E(NOE )=56.091 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.085 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.085 E(NOE)= 41.727 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.830858E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.470 Energy= 0.013 C= 1.000 Equil= -70.065 Delta= -6.595 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.170 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.592 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.824 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.82437 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.371566E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.517 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.516623 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.363 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.363228 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_81.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_81.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 82.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.146494537E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.32199 0.08092 0.00632 ang. mom. [amu A/ps] : 17035.80433 -11991.68722 33053.06094 kin. ener. [Kcal/mol] : 3.54459 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1544.642 E(kin)=765.113 temperature=954.207 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1934.061 E(kin)=807.253 temperature=1006.762 | | Etotal =1126.808 grad(E)=59.776 E(BOND)=233.862 E(ANGL)=359.359 | | E(IMPR)=103.134 E(VDW )=11.028 E(CDIH)=131.672 E(NOE )=287.753 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1880.082 E(kin)=835.220 temperature=1041.640 | | Etotal =1044.862 grad(E)=57.479 E(BOND)=197.111 E(ANGL)=368.439 | | E(IMPR)=114.908 E(VDW )=14.666 E(CDIH)=100.529 E(NOE )=249.208 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1747.941 E(kin)=842.817 temperature=1051.114 | | Etotal =905.124 grad(E)=55.050 E(BOND)=193.249 E(ANGL)=317.686 | | E(IMPR)=82.182 E(VDW )=17.212 E(CDIH)=99.401 E(NOE )=195.395 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1744.177 E(kin)=798.178 temperature=995.443 | | Etotal =945.999 grad(E)=55.155 E(BOND)=203.021 E(ANGL)=343.247 | | E(IMPR)=94.273 E(VDW )=19.294 E(CDIH)=89.782 E(NOE )=196.383 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1715.556 E(kin)=805.724 temperature=1004.855 | | Etotal =909.832 grad(E)=55.947 E(BOND)=204.224 E(ANGL)=377.386 | | E(IMPR)=73.985 E(VDW )=16.636 E(CDIH)=85.913 E(NOE )=151.688 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1661.431 E(kin)=780.761 temperature=973.722 | | Etotal =880.670 grad(E)=55.264 E(BOND)=184.571 E(ANGL)=372.491 | | E(IMPR)=62.344 E(VDW )=20.458 E(CDIH)=84.099 E(NOE )=156.705 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1676.977 E(kin)=809.732 temperature=1009.854 | | Etotal =867.244 grad(E)=52.487 E(BOND)=171.712 E(ANGL)=355.670 | | E(IMPR)=81.506 E(VDW )=18.983 E(CDIH)=84.308 E(NOE )=155.064 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1650.368 E(kin)=817.596 temperature=1019.660 | | Etotal =832.772 grad(E)=53.264 E(BOND)=209.257 E(ANGL)=313.470 | | E(IMPR)=65.038 E(VDW )=16.152 E(CDIH)=84.020 E(NOE )=144.836 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1629.947 E(kin)=812.647 temperature=1013.488 | | Etotal =817.300 grad(E)=51.482 E(BOND)=182.438 E(ANGL)=368.117 | | E(IMPR)=65.509 E(VDW )=14.771 E(CDIH)=90.908 E(NOE )=95.557 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1545.876 E(kin)=799.667 temperature=997.301 | | Etotal =746.209 grad(E)=55.593 E(BOND)=187.026 E(ANGL)=359.476 | | E(IMPR)=78.986 E(VDW )=16.336 E(CDIH)=67.948 E(NOE )=36.437 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1540.034 E(kin)=810.803 temperature=1011.188 | | Etotal =729.232 grad(E)=50.345 E(BOND)=163.241 E(ANGL)=349.913 | | E(IMPR)=113.147 E(VDW )=17.114 E(CDIH)=56.454 E(NOE )=29.363 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1526.349 E(kin)=811.870 temperature=1012.519 | | Etotal =714.479 grad(E)=53.111 E(BOND)=191.700 E(ANGL)=308.640 | | E(IMPR)=102.637 E(VDW )=18.616 E(CDIH)=68.647 E(NOE )=24.239 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1469.803 E(kin)=796.479 temperature=993.325 | | Etotal =673.323 grad(E)=51.224 E(BOND)=190.902 E(ANGL)=313.152 | | E(IMPR)=58.757 E(VDW )=19.794 E(CDIH)=67.471 E(NOE )=23.248 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1470.638 E(kin)=790.300 temperature=985.619 | | Etotal =680.338 grad(E)=52.867 E(BOND)=179.623 E(ANGL)=314.214 | | E(IMPR)=101.589 E(VDW )=19.660 E(CDIH)=50.318 E(NOE )=14.934 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1443.971 E(kin)=800.839 temperature=998.762 | | Etotal =643.132 grad(E)=49.733 E(BOND)=161.506 E(ANGL)=293.694 | | E(IMPR)=88.563 E(VDW )=20.190 E(CDIH)=40.711 E(NOE )=38.470 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1523.753 E(kin)=791.663 temperature=987.319 | | Etotal =732.090 grad(E)=52.865 E(BOND)=167.678 E(ANGL)=364.195 | | E(IMPR)=86.110 E(VDW )=22.563 E(CDIH)=66.124 E(NOE )=25.421 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1480.903 E(kin)=800.150 temperature=997.903 | | Etotal =680.753 grad(E)=53.025 E(BOND)=174.414 E(ANGL)=301.760 | | E(IMPR)=93.906 E(VDW )=26.532 E(CDIH)=58.984 E(NOE )=25.157 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1534.676 E(kin)=817.919 temperature=1020.064 | | Etotal =716.757 grad(E)=54.864 E(BOND)=189.634 E(ANGL)=346.000 | | E(IMPR)=70.852 E(VDW )=27.244 E(CDIH)=58.935 E(NOE )=24.093 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1530.772 E(kin)=808.762 temperature=1008.643 | | Etotal =722.010 grad(E)=54.546 E(BOND)=182.598 E(ANGL)=348.810 | | E(IMPR)=78.784 E(VDW )=26.248 E(CDIH)=69.726 E(NOE )=15.844 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1515.539 E(kin)=850.373 temperature=1060.538 | | Etotal =665.167 grad(E)=50.535 E(BOND)=175.213 E(ANGL)=305.836 | | E(IMPR)=84.024 E(VDW )=23.470 E(CDIH)=61.896 E(NOE )=14.728 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1543.683 E(kin)=812.313 temperature=1013.072 | | Etotal =731.370 grad(E)=55.494 E(BOND)=215.971 E(ANGL)=326.225 | | E(IMPR)=84.651 E(VDW )=24.637 E(CDIH)=65.770 E(NOE )=14.117 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1522.934 E(kin)=794.128 temperature=990.392 | | Etotal =728.806 grad(E)=51.788 E(BOND)=208.051 E(ANGL)=317.515 | | E(IMPR)=90.897 E(VDW )=26.697 E(CDIH)=56.581 E(NOE )=29.065 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1513.905 E(kin)=804.568 temperature=1003.412 | | Etotal =709.337 grad(E)=52.655 E(BOND)=181.820 E(ANGL)=330.500 | | E(IMPR)=102.167 E(VDW )=26.932 E(CDIH)=47.590 E(NOE )=20.327 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1552.367 E(kin)=835.520 temperature=1042.014 | | Etotal =716.847 grad(E)=50.928 E(BOND)=181.100 E(ANGL)=341.821 | | E(IMPR)=85.311 E(VDW )=28.469 E(CDIH)=43.445 E(NOE )=36.702 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1535.732 E(kin)=783.430 temperature=977.051 | | Etotal =752.302 grad(E)=55.699 E(BOND)=180.165 E(ANGL)=379.362 | | E(IMPR)=96.866 E(VDW )=26.005 E(CDIH)=43.426 E(NOE )=26.477 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1554.638 E(kin)=783.006 temperature=976.522 | | Etotal =771.632 grad(E)=56.742 E(BOND)=224.838 E(ANGL)=332.885 | | E(IMPR)=100.009 E(VDW )=27.905 E(CDIH)=39.393 E(NOE )=46.602 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1575.402 E(kin)=826.022 temperature=1030.168 | | Etotal =749.381 grad(E)=56.260 E(BOND)=203.641 E(ANGL)=371.350 | | E(IMPR)=96.547 E(VDW )=31.297 E(CDIH)=22.905 E(NOE )=23.641 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1568.167 E(kin)=832.393 temperature=1038.114 | | Etotal =735.775 grad(E)=54.382 E(BOND)=188.600 E(ANGL)=370.865 | | E(IMPR)=85.696 E(VDW )=33.307 E(CDIH)=38.992 E(NOE )=18.314 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1534.803 E(kin)=778.851 temperature=971.340 | | Etotal =755.953 grad(E)=52.782 E(BOND)=176.003 E(ANGL)=380.821 | | E(IMPR)=83.419 E(VDW )=29.421 E(CDIH)=59.894 E(NOE )=26.396 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1502.434 E(kin)=786.426 temperature=980.786 | | Etotal =716.009 grad(E)=55.662 E(BOND)=196.231 E(ANGL)=356.506 | | E(IMPR)=78.275 E(VDW )=26.746 E(CDIH)=36.725 E(NOE )=21.525 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1535.847 E(kin)=775.132 temperature=966.702 | | Etotal =760.715 grad(E)=56.006 E(BOND)=206.524 E(ANGL)=367.996 | | E(IMPR)=84.955 E(VDW )=23.539 E(CDIH)=49.328 E(NOE )=28.373 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1505.344 E(kin)=790.936 temperature=986.412 | | Etotal =714.408 grad(E)=54.775 E(BOND)=178.700 E(ANGL)=346.381 | | E(IMPR)=87.496 E(VDW )=23.705 E(CDIH)=39.861 E(NOE )=38.267 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1544.049 E(kin)=788.832 temperature=983.787 | | Etotal =755.217 grad(E)=57.386 E(BOND)=211.491 E(ANGL)=338.496 | | E(IMPR)=86.462 E(VDW )=19.688 E(CDIH)=54.161 E(NOE )=44.920 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1549.084 E(kin)=748.764 temperature=933.818 | | Etotal =800.320 grad(E)=59.415 E(BOND)=261.011 E(ANGL)=337.923 | | E(IMPR)=89.944 E(VDW )=16.923 E(CDIH)=54.534 E(NOE )=39.985 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1535.498 E(kin)=800.620 temperature=998.489 | | Etotal =734.878 grad(E)=55.550 E(BOND)=204.438 E(ANGL)=353.930 | | E(IMPR)=69.697 E(VDW )=19.890 E(CDIH)=59.035 E(NOE )=27.887 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1553.859 E(kin)=780.917 temperature=973.917 | | Etotal =772.941 grad(E)=56.018 E(BOND)=216.631 E(ANGL)=353.444 | | E(IMPR)=80.467 E(VDW )=22.428 E(CDIH)=62.141 E(NOE )=37.830 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1598.238 E(kin)=817.109 temperature=1019.053 | | Etotal =781.129 grad(E)=55.865 E(BOND)=180.617 E(ANGL)=373.282 | | E(IMPR)=68.613 E(VDW )=26.327 E(CDIH)=58.239 E(NOE )=74.051 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1613.088 E(kin)=831.890 temperature=1037.487 | | Etotal =781.198 grad(E)=55.089 E(BOND)=196.310 E(ANGL)=350.153 | | E(IMPR)=78.707 E(VDW )=31.341 E(CDIH)=50.553 E(NOE )=74.133 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1668.746 E(kin)=800.382 temperature=998.193 | | Etotal =868.364 grad(E)=57.740 E(BOND)=210.337 E(ANGL)=444.393 | | E(IMPR)=61.128 E(VDW )=36.824 E(CDIH)=53.543 E(NOE )=62.139 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1624.842 E(kin)=809.864 temperature=1010.017 | | Etotal =814.978 grad(E)=54.801 E(BOND)=184.228 E(ANGL)=395.785 | | E(IMPR)=79.152 E(VDW )=38.285 E(CDIH)=52.924 E(NOE )=64.604 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1638.980 E(kin)=867.928 temperature=1082.432 | | Etotal =771.051 grad(E)=55.228 E(BOND)=220.661 E(ANGL)=320.853 | | E(IMPR)=76.334 E(VDW )=39.394 E(CDIH)=50.891 E(NOE )=62.918 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1615.964 E(kin)=762.349 temperature=950.759 | | Etotal =853.616 grad(E)=59.136 E(BOND)=220.740 E(ANGL)=413.147 | | E(IMPR)=86.571 E(VDW )=38.796 E(CDIH)=47.083 E(NOE )=47.278 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1636.868 E(kin)=850.477 temperature=1060.668 | | Etotal =786.391 grad(E)=57.058 E(BOND)=221.969 E(ANGL)=349.364 | | E(IMPR)=71.995 E(VDW )=41.112 E(CDIH)=41.480 E(NOE )=60.471 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1604.434 E(kin)=796.285 temperature=993.082 | | Etotal =808.149 grad(E)=59.060 E(BOND)=223.594 E(ANGL)=334.807 | | E(IMPR)=98.921 E(VDW )=45.154 E(CDIH)=36.877 E(NOE )=68.797 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1616.682 E(kin)=796.978 temperature=993.947 | | Etotal =819.704 grad(E)=59.123 E(BOND)=212.842 E(ANGL)=387.963 | | E(IMPR)=69.782 E(VDW )=49.911 E(CDIH)=33.699 E(NOE )=65.508 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1592.761 E(kin)=809.212 temperature=1009.205 | | Etotal =783.549 grad(E)=56.518 E(BOND)=205.427 E(ANGL)=374.953 | | E(IMPR)=72.073 E(VDW )=57.533 E(CDIH)=42.456 E(NOE )=31.107 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1630.554 E(kin)=784.814 temperature=978.777 | | Etotal =845.740 grad(E)=57.088 E(BOND)=233.966 E(ANGL)=381.840 | | E(IMPR)=78.050 E(VDW )=58.345 E(CDIH)=57.113 E(NOE )=36.426 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1595.739 E(kin)=820.128 temperature=1022.818 | | Etotal =775.611 grad(E)=58.552 E(BOND)=219.920 E(ANGL)=327.302 | | E(IMPR)=76.560 E(VDW )=56.620 E(CDIH)=58.630 E(NOE )=36.579 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1602.896 E(kin)=776.750 temperature=968.720 | | Etotal =826.146 grad(E)=58.478 E(BOND)=192.395 E(ANGL)=428.113 | | E(IMPR)=75.114 E(VDW )=52.865 E(CDIH)=58.120 E(NOE )=19.539 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1618.202 E(kin)=830.943 temperature=1036.306 | | Etotal =787.259 grad(E)=56.384 E(BOND)=202.920 E(ANGL)=381.180 | | E(IMPR)=80.829 E(VDW )=51.502 E(CDIH)=51.106 E(NOE )=19.721 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1617.121 E(kin)=820.427 temperature=1023.191 | | Etotal =796.694 grad(E)=58.263 E(BOND)=220.188 E(ANGL)=361.472 | | E(IMPR)=77.955 E(VDW )=47.918 E(CDIH)=51.917 E(NOE )=37.243 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1622.145 E(kin)=819.647 temperature=1022.219 | | Etotal =802.498 grad(E)=57.549 E(BOND)=223.203 E(ANGL)=362.724 | | E(IMPR)=70.714 E(VDW )=47.213 E(CDIH)=68.524 E(NOE )=30.120 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1620.611 E(kin)=783.631 temperature=977.301 | | Etotal =836.980 grad(E)=58.769 E(BOND)=228.471 E(ANGL)=386.129 | | E(IMPR)=88.444 E(VDW )=40.703 E(CDIH)=61.823 E(NOE )=31.410 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1614.345 E(kin)=790.937 temperature=986.413 | | Etotal =823.408 grad(E)=60.490 E(BOND)=230.041 E(ANGL)=380.079 | | E(IMPR)=76.620 E(VDW )=34.095 E(CDIH)=51.874 E(NOE )=50.700 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1634.624 E(kin)=795.918 temperature=992.625 | | Etotal =838.705 grad(E)=57.985 E(BOND)=225.355 E(ANGL)=371.949 | | E(IMPR)=79.140 E(VDW )=28.491 E(CDIH)=58.794 E(NOE )=74.978 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1627.246 E(kin)=849.397 temperature=1059.321 | | Etotal =777.849 grad(E)=57.726 E(BOND)=207.621 E(ANGL)=340.793 | | E(IMPR)=74.743 E(VDW )=25.939 E(CDIH)=48.163 E(NOE )=80.590 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1645.207 E(kin)=823.868 temperature=1027.482 | | Etotal =821.340 grad(E)=55.819 E(BOND)=192.448 E(ANGL)=362.842 | | E(IMPR)=89.362 E(VDW )=24.266 E(CDIH)=60.054 E(NOE )=92.368 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1607.000 E(kin)=818.580 temperature=1020.888 | | Etotal =788.420 grad(E)=59.175 E(BOND)=221.322 E(ANGL)=384.103 | | E(IMPR)=70.647 E(VDW )=25.667 E(CDIH)=50.420 E(NOE )=36.261 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1577.214 E(kin)=742.369 temperature=925.841 | | Etotal =834.845 grad(E)=60.293 E(BOND)=223.318 E(ANGL)=408.442 | | E(IMPR)=87.283 E(VDW )=25.489 E(CDIH)=54.919 E(NOE )=35.393 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1585.646 E(kin)=794.029 temperature=990.269 | | Etotal =791.617 grad(E)=59.299 E(BOND)=247.523 E(ANGL)=348.473 | | E(IMPR)=70.547 E(VDW )=26.115 E(CDIH)=53.126 E(NOE )=45.833 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1629.685 E(kin)=854.213 temperature=1065.328 | | Etotal =775.471 grad(E)=56.089 E(BOND)=212.602 E(ANGL)=339.001 | | E(IMPR)=107.132 E(VDW )=24.841 E(CDIH)=52.418 E(NOE )=39.478 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1591.852 E(kin)=816.500 temperature=1018.293 | | Etotal =775.352 grad(E)=58.210 E(BOND)=235.728 E(ANGL)=356.712 | | E(IMPR)=79.799 E(VDW )=24.963 E(CDIH)=40.945 E(NOE )=37.205 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1581.190 E(kin)=808.988 temperature=1008.925 | | Etotal =772.202 grad(E)=57.435 E(BOND)=193.976 E(ANGL)=401.741 | | E(IMPR)=62.194 E(VDW )=25.089 E(CDIH)=39.118 E(NOE )=50.084 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1618.809 E(kin)=804.230 temperature=1002.992 | | Etotal =814.579 grad(E)=60.098 E(BOND)=213.515 E(ANGL)=404.629 | | E(IMPR)=80.041 E(VDW )=27.217 E(CDIH)=46.417 E(NOE )=42.760 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1584.859 E(kin)=818.766 temperature=1021.119 | | Etotal =766.094 grad(E)=58.005 E(BOND)=233.171 E(ANGL)=339.115 | | E(IMPR)=84.696 E(VDW )=26.379 E(CDIH)=51.268 E(NOE )=31.466 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1618.961 E(kin)=799.678 temperature=997.315 | | Etotal =819.283 grad(E)=61.753 E(BOND)=257.100 E(ANGL)=374.371 | | E(IMPR)=83.995 E(VDW )=28.764 E(CDIH)=47.812 E(NOE )=27.240 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1609.465 E(kin)=805.331 temperature=1004.364 | | Etotal =804.134 grad(E)=61.762 E(BOND)=246.027 E(ANGL)=340.314 | | E(IMPR)=93.775 E(VDW )=30.361 E(CDIH)=48.758 E(NOE )=44.899 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1581.876 E(kin)=840.402 temperature=1048.103 | | Etotal =741.474 grad(E)=57.502 E(BOND)=193.373 E(ANGL)=340.619 | | E(IMPR)=91.983 E(VDW )=30.496 E(CDIH)=42.951 E(NOE )=42.051 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1622.247 E(kin)=832.894 temperature=1038.740 | | Etotal =789.352 grad(E)=55.925 E(BOND)=213.622 E(ANGL)=376.705 | | E(IMPR)=99.253 E(VDW )=27.627 E(CDIH)=35.325 E(NOE )=36.820 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1624.823 E(kin)=794.314 temperature=990.625 | | Etotal =830.508 grad(E)=61.248 E(BOND)=258.324 E(ANGL)=390.025 | | E(IMPR)=76.649 E(VDW )=28.632 E(CDIH)=39.618 E(NOE )=37.259 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1609.014 E(kin)=824.135 temperature=1027.816 | | Etotal =784.879 grad(E)=58.874 E(BOND)=228.650 E(ANGL)=370.161 | | E(IMPR)=90.343 E(VDW )=30.703 E(CDIH)=50.563 E(NOE )=14.458 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1643.107 E(kin)=791.936 temperature=987.658 | | Etotal =851.171 grad(E)=59.823 E(BOND)=229.361 E(ANGL)=407.439 | | E(IMPR)=115.853 E(VDW )=34.571 E(CDIH)=48.780 E(NOE )=15.167 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1633.119 E(kin)=795.533 temperature=992.145 | | Etotal =837.586 grad(E)=62.802 E(BOND)=236.054 E(ANGL)=389.954 | | E(IMPR)=104.371 E(VDW )=30.036 E(CDIH)=45.146 E(NOE )=32.024 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1598.246 E(kin)=807.552 temperature=1007.134 | | Etotal =790.694 grad(E)=58.007 E(BOND)=227.152 E(ANGL)=330.918 | | E(IMPR)=112.954 E(VDW )=30.457 E(CDIH)=62.751 E(NOE )=26.462 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1632.683 E(kin)=767.091 temperature=956.673 | | Etotal =865.592 grad(E)=60.424 E(BOND)=251.421 E(ANGL)=391.366 | | E(IMPR)=102.800 E(VDW )=32.427 E(CDIH)=66.098 E(NOE )=21.480 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1643.039 E(kin)=858.907 temperature=1071.181 | | Etotal =784.132 grad(E)=59.241 E(BOND)=228.293 E(ANGL)=360.778 | | E(IMPR)=81.137 E(VDW )=28.235 E(CDIH)=68.148 E(NOE )=17.542 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1656.208 E(kin)=771.106 temperature=961.681 | | Etotal =885.102 grad(E)=62.140 E(BOND)=261.542 E(ANGL)=396.295 | | E(IMPR)=103.763 E(VDW )=24.861 E(CDIH)=64.621 E(NOE )=34.021 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1620.648 E(kin)=804.070 temperature=1002.792 | | Etotal =816.578 grad(E)=60.863 E(BOND)=251.043 E(ANGL)=371.755 | | E(IMPR)=91.758 E(VDW )=24.284 E(CDIH)=53.235 E(NOE )=24.502 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1610.565 E(kin)=838.830 temperature=1046.143 | | Etotal =771.734 grad(E)=58.573 E(BOND)=216.227 E(ANGL)=366.493 | | E(IMPR)=84.710 E(VDW )=26.011 E(CDIH)=65.314 E(NOE )=12.978 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1611.269 E(kin)=795.109 temperature=991.616 | | Etotal =816.160 grad(E)=61.344 E(BOND)=257.095 E(ANGL)=371.777 | | E(IMPR)=72.358 E(VDW )=26.248 E(CDIH)=70.981 E(NOE )=17.700 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1602.268 E(kin)=756.041 temperature=942.893 | | Etotal =846.227 grad(E)=61.311 E(BOND)=272.466 E(ANGL)=373.383 | | E(IMPR)=88.436 E(VDW )=25.682 E(CDIH)=69.187 E(NOE )=17.073 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1617.760 E(kin)=786.269 temperature=980.591 | | Etotal =831.492 grad(E)=63.428 E(BOND)=256.933 E(ANGL)=379.001 | | E(IMPR)=88.264 E(VDW )=23.137 E(CDIH)=58.605 E(NOE )=25.552 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1622.650 E(kin)=766.571 temperature=956.024 | | Etotal =856.079 grad(E)=62.624 E(BOND)=271.234 E(ANGL)=381.303 | | E(IMPR)=91.541 E(VDW )=21.276 E(CDIH)=61.773 E(NOE )=28.952 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1594.499 E(kin)=859.553 temperature=1071.986 | | Etotal =734.946 grad(E)=59.650 E(BOND)=240.871 E(ANGL)=348.769 | | E(IMPR)=49.817 E(VDW )=19.046 E(CDIH)=58.621 E(NOE )=17.822 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1592.074 E(kin)=875.481 temperature=1091.852 | | Etotal =716.593 grad(E)=55.143 E(BOND)=229.076 E(ANGL)=336.017 | | E(IMPR)=62.765 E(VDW )=20.359 E(CDIH)=47.083 E(NOE )=21.294 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1585.008 E(kin)=801.510 temperature=999.598 | | Etotal =783.498 grad(E)=59.792 E(BOND)=238.841 E(ANGL)=382.983 | | E(IMPR)=74.674 E(VDW )=19.904 E(CDIH)=45.116 E(NOE )=21.979 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1582.201 E(kin)=843.406 temperature=1051.849 | | Etotal =738.795 grad(E)=55.795 E(BOND)=189.699 E(ANGL)=383.437 | | E(IMPR)=60.257 E(VDW )=19.492 E(CDIH)=64.734 E(NOE )=21.176 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1581.680 E(kin)=811.337 temperature=1011.854 | | Etotal =770.344 grad(E)=60.913 E(BOND)=218.047 E(ANGL)=356.663 | | E(IMPR)=86.945 E(VDW )=17.712 E(CDIH)=72.117 E(NOE )=18.860 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1583.379 E(kin)=820.851 temperature=1023.720 | | Etotal =762.528 grad(E)=61.606 E(BOND)=217.363 E(ANGL)=388.600 | | E(IMPR)=70.165 E(VDW )=15.980 E(CDIH)=46.553 E(NOE )=23.866 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1581.405 E(kin)=792.348 temperature=988.173 | | Etotal =789.057 grad(E)=62.618 E(BOND)=269.254 E(ANGL)=346.420 | | E(IMPR)=91.105 E(VDW )=15.223 E(CDIH)=44.271 E(NOE )=22.784 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1570.741 E(kin)=812.425 temperature=1013.212 | | Etotal =758.316 grad(E)=63.471 E(BOND)=214.411 E(ANGL)=384.855 | | E(IMPR)=70.509 E(VDW )=16.283 E(CDIH)=52.974 E(NOE )=19.285 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1597.456 E(kin)=791.375 temperature=986.960 | | Etotal =806.081 grad(E)=62.713 E(BOND)=295.272 E(ANGL)=323.508 | | E(IMPR)=86.135 E(VDW )=15.005 E(CDIH)=62.530 E(NOE )=23.631 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1592.200 E(kin)=797.978 temperature=995.194 | | Etotal =794.221 grad(E)=64.861 E(BOND)=278.502 E(ANGL)=355.309 | | E(IMPR)=68.171 E(VDW )=15.252 E(CDIH)=56.674 E(NOE )=20.314 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1610.201 E(kin)=828.108 temperature=1032.771 | | Etotal =782.093 grad(E)=59.875 E(BOND)=242.438 E(ANGL)=371.610 | | E(IMPR)=67.372 E(VDW )=16.373 E(CDIH)=57.105 E(NOE )=27.195 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1616.688 E(kin)=806.097 temperature=1005.320 | | Etotal =810.591 grad(E)=61.483 E(BOND)=231.879 E(ANGL)=375.031 | | E(IMPR)=92.033 E(VDW )=16.570 E(CDIH)=63.347 E(NOE )=31.731 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1660.468 E(kin)=841.034 temperature=1048.891 | | Etotal =819.434 grad(E)=63.995 E(BOND)=236.193 E(ANGL)=380.198 | | E(IMPR)=82.753 E(VDW )=15.908 E(CDIH)=74.609 E(NOE )=29.774 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1644.786 E(kin)=829.962 temperature=1035.083 | | Etotal =814.824 grad(E)=61.118 E(BOND)=255.930 E(ANGL)=377.908 | | E(IMPR)=81.789 E(VDW )=15.664 E(CDIH)=56.330 E(NOE )=27.203 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1617.773 E(kin)=819.638 temperature=1022.207 | | Etotal =798.135 grad(E)=64.299 E(BOND)=272.369 E(ANGL)=348.566 | | E(IMPR)=72.526 E(VDW )=16.234 E(CDIH)=55.919 E(NOE )=32.520 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1599.817 E(kin)=754.143 temperature=940.526 | | Etotal =845.674 grad(E)=67.053 E(BOND)=269.705 E(ANGL)=401.316 | | E(IMPR)=68.558 E(VDW )=17.650 E(CDIH)=57.766 E(NOE )=30.679 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1610.172 E(kin)=821.508 temperature=1024.540 | | Etotal =788.663 grad(E)=64.390 E(BOND)=289.281 E(ANGL)=346.497 | | E(IMPR)=61.924 E(VDW )=17.653 E(CDIH)=50.805 E(NOE )=22.504 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1641.265 E(kin)=792.025 temperature=987.770 | | Etotal =849.240 grad(E)=65.169 E(BOND)=266.577 E(ANGL)=410.880 | | E(IMPR)=60.965 E(VDW )=17.458 E(CDIH)=45.402 E(NOE )=47.957 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1596.238 E(kin)=821.526 temperature=1024.562 | | Etotal =774.712 grad(E)=63.269 E(BOND)=232.977 E(ANGL)=386.832 | | E(IMPR)=76.451 E(VDW )=17.915 E(CDIH)=39.838 E(NOE )=20.698 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1586.763 E(kin)=811.305 temperature=1011.814 | | Etotal =775.458 grad(E)=61.773 E(BOND)=261.882 E(ANGL)=352.556 | | E(IMPR)=83.984 E(VDW )=18.418 E(CDIH)=44.711 E(NOE )=13.907 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1622.838 E(kin)=814.521 temperature=1015.826 | | Etotal =808.317 grad(E)=63.001 E(BOND)=230.639 E(ANGL)=397.880 | | E(IMPR)=68.728 E(VDW )=18.060 E(CDIH)=70.565 E(NOE )=22.443 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1633.744 E(kin)=813.969 temperature=1015.137 | | Etotal =819.775 grad(E)=64.250 E(BOND)=253.997 E(ANGL)=371.682 | | E(IMPR)=79.627 E(VDW )=18.235 E(CDIH)=70.876 E(NOE )=25.360 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1599.298 E(kin)=810.655 temperature=1011.004 | | Etotal =788.643 grad(E)=63.198 E(BOND)=258.289 E(ANGL)=354.095 | | E(IMPR)=70.098 E(VDW )=17.646 E(CDIH)=50.157 E(NOE )=38.358 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1579.496 E(kin)=794.840 temperature=991.280 | | Etotal =784.657 grad(E)=63.161 E(BOND)=240.400 E(ANGL)=370.048 | | E(IMPR)=79.693 E(VDW )=18.411 E(CDIH)=37.399 E(NOE )=38.706 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1633.442 E(kin)=804.250 temperature=1003.016 | | Etotal =829.192 grad(E)=66.115 E(BOND)=281.057 E(ANGL)=361.278 | | E(IMPR)=72.140 E(VDW )=18.858 E(CDIH)=43.837 E(NOE )=52.023 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1642.444 E(kin)=835.038 temperature=1041.413 | | Etotal =807.407 grad(E)=63.069 E(BOND)=253.187 E(ANGL)=357.328 | | E(IMPR)=95.232 E(VDW )=19.218 E(CDIH)=42.860 E(NOE )=39.581 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1624.068 E(kin)=761.109 temperature=949.213 | | Etotal =862.959 grad(E)=69.454 E(BOND)=296.709 E(ANGL)=365.038 | | E(IMPR)=98.525 E(VDW )=16.999 E(CDIH)=38.997 E(NOE )=46.691 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1617.214 E(kin)=797.733 temperature=994.888 | | Etotal =819.481 grad(E)=65.250 E(BOND)=238.750 E(ANGL)=388.933 | | E(IMPR)=89.233 E(VDW )=16.351 E(CDIH)=47.579 E(NOE )=38.635 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1614.046 E(kin)=802.646 temperature=1001.016 | | Etotal =811.400 grad(E)=62.928 E(BOND)=272.038 E(ANGL)=369.781 | | E(IMPR)=74.865 E(VDW )=16.061 E(CDIH)=54.917 E(NOE )=23.738 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1601.240 E(kin)=825.737 temperature=1029.813 | | Etotal =775.504 grad(E)=63.644 E(BOND)=247.729 E(ANGL)=352.249 | | E(IMPR)=82.905 E(VDW )=15.797 E(CDIH)=45.344 E(NOE )=31.480 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1577.380 E(kin)=787.638 temperature=982.299 | | Etotal =789.742 grad(E)=65.631 E(BOND)=249.684 E(ANGL)=386.248 | | E(IMPR)=73.306 E(VDW )=19.270 E(CDIH)=37.346 E(NOE )=23.888 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1590.329 E(kin)=760.545 temperature=948.509 | | Etotal =829.784 grad(E)=66.170 E(BOND)=261.713 E(ANGL)=402.773 | | E(IMPR)=81.459 E(VDW )=21.376 E(CDIH)=42.250 E(NOE )=20.213 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1589.518 E(kin)=756.843 temperature=943.893 | | Etotal =832.675 grad(E)=64.789 E(BOND)=278.283 E(ANGL)=395.037 | | E(IMPR)=78.061 E(VDW )=24.905 E(CDIH)=39.408 E(NOE )=16.981 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1590.051 E(kin)=780.628 temperature=973.557 | | Etotal =809.423 grad(E)=65.384 E(BOND)=271.307 E(ANGL)=363.835 | | E(IMPR)=84.873 E(VDW )=30.735 E(CDIH)=34.188 E(NOE )=24.485 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1633.181 E(kin)=830.316 temperature=1035.524 | | Etotal =802.865 grad(E)=62.510 E(BOND)=254.997 E(ANGL)=365.063 | | E(IMPR)=84.884 E(VDW )=37.494 E(CDIH)=39.667 E(NOE )=20.760 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1633.767 E(kin)=824.677 temperature=1028.491 | | Etotal =809.090 grad(E)=65.882 E(BOND)=263.540 E(ANGL)=359.730 | | E(IMPR)=67.928 E(VDW )=42.564 E(CDIH)=47.725 E(NOE )=27.604 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1658.385 E(kin)=803.333 temperature=1001.872 | | Etotal =855.052 grad(E)=65.875 E(BOND)=302.221 E(ANGL)=377.773 | | E(IMPR)=78.979 E(VDW )=45.401 E(CDIH)=37.745 E(NOE )=12.933 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1639.907 E(kin)=784.778 temperature=978.732 | | Etotal =855.129 grad(E)=64.552 E(BOND)=259.987 E(ANGL)=410.102 | | E(IMPR)=75.133 E(VDW )=48.961 E(CDIH)=29.819 E(NOE )=31.127 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1649.110 E(kin)=781.266 temperature=974.351 | | Etotal =867.844 grad(E)=68.453 E(BOND)=289.923 E(ANGL)=386.263 | | E(IMPR)=75.625 E(VDW )=51.082 E(CDIH)=26.935 E(NOE )=38.016 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1679.257 E(kin)=734.839 temperature=916.450 | | Etotal =944.418 grad(E)=69.580 E(BOND)=326.080 E(ANGL)=425.439 | | E(IMPR)=78.874 E(VDW )=51.129 E(CDIH)=34.278 E(NOE )=28.618 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1696.019 E(kin)=824.908 temperature=1028.780 | | Etotal =871.111 grad(E)=68.244 E(BOND)=299.287 E(ANGL)=372.162 | | E(IMPR)=95.127 E(VDW )=49.647 E(CDIH)=32.768 E(NOE )=22.120 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1688.325 E(kin)=811.701 temperature=1012.309 | | Etotal =876.623 grad(E)=69.257 E(BOND)=288.317 E(ANGL)=414.579 | | E(IMPR)=71.095 E(VDW )=44.057 E(CDIH)=36.231 E(NOE )=22.345 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1702.861 E(kin)=784.592 temperature=978.499 | | Etotal =918.269 grad(E)=69.604 E(BOND)=280.848 E(ANGL)=443.533 | | E(IMPR)=89.218 E(VDW )=39.118 E(CDIH)=39.763 E(NOE )=25.789 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1662.253 E(kin)=803.838 temperature=1002.502 | | Etotal =858.416 grad(E)=65.896 E(BOND)=265.289 E(ANGL)=406.672 | | E(IMPR)=97.021 E(VDW )=37.384 E(CDIH)=34.095 E(NOE )=17.955 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1625.086 E(kin)=811.242 temperature=1011.736 | | Etotal =813.844 grad(E)=65.885 E(BOND)=259.570 E(ANGL)=369.579 | | E(IMPR)=91.199 E(VDW )=37.361 E(CDIH)=35.555 E(NOE )=20.580 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1647.284 E(kin)=809.606 temperature=1009.696 | | Etotal =837.678 grad(E)=64.696 E(BOND)=261.530 E(ANGL)=389.729 | | E(IMPR)=82.878 E(VDW )=39.468 E(CDIH)=36.821 E(NOE )=27.252 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1650.608 E(kin)=796.252 temperature=993.042 | | Etotal =854.356 grad(E)=66.149 E(BOND)=282.967 E(ANGL)=382.404 | | E(IMPR)=94.403 E(VDW )=39.814 E(CDIH)=30.313 E(NOE )=24.454 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1645.396 E(kin)=819.358 temperature=1021.857 | | Etotal =826.039 grad(E)=65.889 E(BOND)=284.799 E(ANGL)=376.374 | | E(IMPR)=76.604 E(VDW )=36.758 E(CDIH)=35.459 E(NOE )=16.045 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1627.538 E(kin)=807.945 temperature=1007.624 | | Etotal =819.593 grad(E)=64.020 E(BOND)=247.746 E(ANGL)=387.699 | | E(IMPR)=87.271 E(VDW )=35.050 E(CDIH)=39.855 E(NOE )=21.973 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1592.110 E(kin)=752.183 temperature=938.081 | | Etotal =839.927 grad(E)=67.119 E(BOND)=275.781 E(ANGL)=375.190 | | E(IMPR)=92.851 E(VDW )=31.492 E(CDIH)=40.938 E(NOE )=23.675 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1610.936 E(kin)=806.913 temperature=1006.337 | | Etotal =804.023 grad(E)=62.722 E(BOND)=255.869 E(ANGL)=365.955 | | E(IMPR)=97.120 E(VDW )=26.886 E(CDIH)=39.571 E(NOE )=18.622 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1596.404 E(kin)=826.053 temperature=1030.208 | | Etotal =770.351 grad(E)=64.013 E(BOND)=270.189 E(ANGL)=347.109 | | E(IMPR)=68.160 E(VDW )=23.727 E(CDIH)=34.073 E(NOE )=27.093 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1578.760 E(kin)=786.337 temperature=980.676 | | Etotal =792.423 grad(E)=64.400 E(BOND)=264.261 E(ANGL)=368.257 | | E(IMPR)=81.113 E(VDW )=22.574 E(CDIH)=31.668 E(NOE )=24.550 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1627.651 E(kin)=789.459 temperature=984.569 | | Etotal =838.192 grad(E)=69.749 E(BOND)=296.427 E(ANGL)=382.393 | | E(IMPR)=87.330 E(VDW )=19.570 E(CDIH)=29.888 E(NOE )=22.584 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1598.539 E(kin)=793.556 temperature=989.679 | | Etotal =804.983 grad(E)=66.205 E(BOND)=242.210 E(ANGL)=409.898 | | E(IMPR)=70.031 E(VDW )=18.348 E(CDIH)=34.832 E(NOE )=29.665 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1603.398 E(kin)=763.823 temperature=952.598 | | Etotal =839.575 grad(E)=67.525 E(BOND)=284.232 E(ANGL)=397.540 | | E(IMPR)=84.222 E(VDW )=18.288 E(CDIH)=37.863 E(NOE )=17.430 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1612.649 E(kin)=794.004 temperature=990.238 | | Etotal =818.645 grad(E)=64.779 E(BOND)=244.904 E(ANGL)=410.162 | | E(IMPR)=84.080 E(VDW )=19.761 E(CDIH)=41.469 E(NOE )=18.270 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1593.929 E(kin)=795.246 temperature=991.787 | | Etotal =798.683 grad(E)=64.490 E(BOND)=282.531 E(ANGL)=366.038 | | E(IMPR)=76.690 E(VDW )=20.375 E(CDIH)=35.723 E(NOE )=17.327 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1619.640 E(kin)=766.213 temperature=955.578 | | Etotal =853.427 grad(E)=67.065 E(BOND)=290.715 E(ANGL)=402.989 | | E(IMPR)=76.914 E(VDW )=20.917 E(CDIH)=43.211 E(NOE )=18.682 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1642.761 E(kin)=827.810 temperature=1032.399 | | Etotal =814.952 grad(E)=64.704 E(BOND)=255.199 E(ANGL)=386.812 | | E(IMPR)=78.021 E(VDW )=21.690 E(CDIH)=50.639 E(NOE )=22.591 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1642.763 E(kin)=829.137 temperature=1034.054 | | Etotal =813.626 grad(E)=63.576 E(BOND)=259.075 E(ANGL)=374.249 | | E(IMPR)=81.481 E(VDW )=22.909 E(CDIH)=52.876 E(NOE )=23.036 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1657.177 E(kin)=836.403 temperature=1043.116 | | Etotal =820.774 grad(E)=63.606 E(BOND)=243.064 E(ANGL)=405.889 | | E(IMPR)=70.524 E(VDW )=21.126 E(CDIH)=55.917 E(NOE )=24.254 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1641.695 E(kin)=795.454 temperature=992.047 | | Etotal =846.241 grad(E)=68.950 E(BOND)=265.855 E(ANGL)=383.750 | | E(IMPR)=95.967 E(VDW )=20.396 E(CDIH)=61.359 E(NOE )=18.913 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1660.819 E(kin)=835.448 temperature=1041.925 | | Etotal =825.371 grad(E)=65.477 E(BOND)=266.404 E(ANGL)=384.340 | | E(IMPR)=90.777 E(VDW )=18.953 E(CDIH)=50.237 E(NOE )=14.660 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1643.620 E(kin)=775.002 temperature=966.539 | | Etotal =868.618 grad(E)=66.805 E(BOND)=267.997 E(ANGL)=436.959 | | E(IMPR)=89.222 E(VDW )=16.952 E(CDIH)=41.595 E(NOE )=15.892 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1630.745 E(kin)=819.797 temperature=1022.406 | | Etotal =810.947 grad(E)=65.891 E(BOND)=242.003 E(ANGL)=410.318 | | E(IMPR)=85.838 E(VDW )=16.334 E(CDIH)=44.518 E(NOE )=11.936 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1628.865 E(kin)=793.794 temperature=989.976 | | Etotal =835.071 grad(E)=66.027 E(BOND)=296.524 E(ANGL)=377.091 | | E(IMPR)=71.996 E(VDW )=16.001 E(CDIH)=46.943 E(NOE )=26.517 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1589.627 E(kin)=827.148 temperature=1031.573 | | Etotal =762.479 grad(E)=63.079 E(BOND)=266.332 E(ANGL)=334.687 | | E(IMPR)=78.298 E(VDW )=16.859 E(CDIH)=45.522 E(NOE )=20.781 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1634.306 E(kin)=783.798 temperature=977.509 | | Etotal =850.508 grad(E)=69.106 E(BOND)=280.514 E(ANGL)=389.859 | | E(IMPR)=84.487 E(VDW )=16.642 E(CDIH)=54.185 E(NOE )=24.821 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1620.094 E(kin)=833.194 temperature=1039.114 | | Etotal =786.899 grad(E)=65.287 E(BOND)=248.495 E(ANGL)=379.951 | | E(IMPR)=74.936 E(VDW )=19.524 E(CDIH)=43.974 E(NOE )=20.019 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1659.084 E(kin)=796.782 temperature=993.703 | | Etotal =862.302 grad(E)=68.710 E(BOND)=265.838 E(ANGL)=423.017 | | E(IMPR)=97.150 E(VDW )=19.276 E(CDIH)=41.821 E(NOE )=15.201 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1624.716 E(kin)=827.159 temperature=1031.587 | | Etotal =797.556 grad(E)=66.644 E(BOND)=254.189 E(ANGL)=374.084 | | E(IMPR)=87.093 E(VDW )=19.322 E(CDIH)=35.592 E(NOE )=27.277 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1623.090 E(kin)=797.151 temperature=994.163 | | Etotal =825.938 grad(E)=64.711 E(BOND)=274.843 E(ANGL)=381.936 | | E(IMPR)=88.776 E(VDW )=19.647 E(CDIH)=32.699 E(NOE )=28.038 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1605.289 E(kin)=783.748 temperature=977.447 | | Etotal =821.541 grad(E)=66.324 E(BOND)=299.801 E(ANGL)=337.911 | | E(IMPR)=81.536 E(VDW )=19.671 E(CDIH)=46.553 E(NOE )=36.070 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1645.440 E(kin)=802.996 temperature=1001.452 | | Etotal =842.444 grad(E)=67.992 E(BOND)=281.972 E(ANGL)=392.959 | | E(IMPR)=68.622 E(VDW )=18.133 E(CDIH)=48.415 E(NOE )=32.343 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1659.607 E(kin)=789.386 temperature=984.479 | | Etotal =870.221 grad(E)=68.062 E(BOND)=281.999 E(ANGL)=414.435 | | E(IMPR)=62.362 E(VDW )=17.291 E(CDIH)=48.548 E(NOE )=45.586 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1629.964 E(kin)=842.816 temperature=1051.114 | | Etotal =787.148 grad(E)=64.810 E(BOND)=263.747 E(ANGL)=353.192 | | E(IMPR)=88.919 E(VDW )=16.676 E(CDIH)=52.695 E(NOE )=11.918 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1622.189 E(kin)=821.282 temperature=1024.258 | | Etotal =800.907 grad(E)=66.141 E(BOND)=278.980 E(ANGL)=370.361 | | E(IMPR)=72.543 E(VDW )=14.412 E(CDIH)=46.725 E(NOE )=17.887 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1615.404 E(kin)=785.564 temperature=979.712 | | Etotal =829.840 grad(E)=66.367 E(BOND)=239.213 E(ANGL)=434.651 | | E(IMPR)=83.628 E(VDW )=15.340 E(CDIH)=40.802 E(NOE )=16.205 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1613.438 E(kin)=769.893 temperature=960.169 | | Etotal =843.544 grad(E)=66.237 E(BOND)=240.734 E(ANGL)=423.887 | | E(IMPR)=108.767 E(VDW )=17.477 E(CDIH)=33.752 E(NOE )=18.927 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1646.459 E(kin)=783.285 temperature=976.869 | | Etotal =863.174 grad(E)=68.015 E(BOND)=260.165 E(ANGL)=450.823 | | E(IMPR)=85.100 E(VDW )=18.612 E(CDIH)=36.267 E(NOE )=12.207 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1611.132 E(kin)=846.029 temperature=1055.121 | | Etotal =765.103 grad(E)=65.336 E(BOND)=231.909 E(ANGL)=380.100 | | E(IMPR)=74.032 E(VDW )=19.345 E(CDIH)=40.305 E(NOE )=19.411 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1598.343 E(kin)=790.624 temperature=986.023 | | Etotal =807.719 grad(E)=66.088 E(BOND)=293.878 E(ANGL)=364.628 | | E(IMPR)=73.916 E(VDW )=19.714 E(CDIH)=38.014 E(NOE )=17.567 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1627.951 E(kin)=783.554 temperature=977.206 | | Etotal =844.397 grad(E)=69.487 E(BOND)=283.637 E(ANGL)=405.215 | | E(IMPR)=73.085 E(VDW )=18.221 E(CDIH)=48.206 E(NOE )=16.033 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1604.017 E(kin)=828.448 temperature=1033.194 | | Etotal =775.570 grad(E)=63.930 E(BOND)=249.732 E(ANGL)=365.681 | | E(IMPR)=86.688 E(VDW )=17.643 E(CDIH)=33.997 E(NOE )=21.828 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1609.861 E(kin)=847.074 temperature=1056.423 | | Etotal =762.787 grad(E)=66.757 E(BOND)=261.849 E(ANGL)=347.247 | | E(IMPR)=80.612 E(VDW )=17.574 E(CDIH)=38.409 E(NOE )=17.096 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1616.214 E(kin)=827.737 temperature=1032.308 | | Etotal =788.477 grad(E)=66.815 E(BOND)=267.635 E(ANGL)=376.452 | | E(IMPR)=60.957 E(VDW )=21.578 E(CDIH)=41.950 E(NOE )=19.905 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1633.094 E(kin)=782.253 temperature=975.583 | | Etotal =850.841 grad(E)=68.512 E(BOND)=291.412 E(ANGL)=400.373 | | E(IMPR)=83.122 E(VDW )=21.932 E(CDIH)=45.538 E(NOE )=8.464 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1646.757 E(kin)=811.760 temperature=1012.383 | | Etotal =834.997 grad(E)=68.349 E(BOND)=286.793 E(ANGL)=410.719 | | E(IMPR)=66.798 E(VDW )=20.638 E(CDIH)=37.837 E(NOE )=12.211 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1624.499 E(kin)=799.261 temperature=996.795 | | Etotal =825.237 grad(E)=69.609 E(BOND)=296.537 E(ANGL)=379.822 | | E(IMPR)=76.645 E(VDW )=15.452 E(CDIH)=41.854 E(NOE )=14.928 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1619.497 E(kin)=778.759 temperature=971.225 | | Etotal =840.738 grad(E)=69.108 E(BOND)=302.776 E(ANGL)=369.804 | | E(IMPR)=100.550 E(VDW )=14.912 E(CDIH)=37.615 E(NOE )=15.081 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1610.678 E(kin)=787.653 temperature=982.318 | | Etotal =823.025 grad(E)=70.019 E(BOND)=265.169 E(ANGL)=413.535 | | E(IMPR)=83.639 E(VDW )=13.747 E(CDIH)=35.770 E(NOE )=11.165 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1617.891 E(kin)=807.999 temperature=1007.691 | | Etotal =809.893 grad(E)=65.396 E(BOND)=288.521 E(ANGL)=365.815 | | E(IMPR)=81.863 E(VDW )=14.640 E(CDIH)=43.177 E(NOE )=15.877 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1612.589 E(kin)=826.878 temperature=1031.237 | | Etotal =785.711 grad(E)=65.723 E(BOND)=268.464 E(ANGL)=368.338 | | E(IMPR)=80.726 E(VDW )=15.444 E(CDIH)=38.508 E(NOE )=14.231 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1606.204 E(kin)=794.831 temperature=991.269 | | Etotal =811.373 grad(E)=66.587 E(BOND)=273.418 E(ANGL)=371.128 | | E(IMPR)=84.552 E(VDW )=15.532 E(CDIH)=39.649 E(NOE )=27.093 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1606.016 E(kin)=805.859 temperature=1005.023 | | Etotal =800.157 grad(E)=68.380 E(BOND)=249.659 E(ANGL)=404.365 | | E(IMPR)=71.643 E(VDW )=15.575 E(CDIH)=42.080 E(NOE )=16.834 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1593.228 E(kin)=799.295 temperature=996.836 | | Etotal =793.933 grad(E)=67.492 E(BOND)=300.313 E(ANGL)=357.925 | | E(IMPR)=69.610 E(VDW )=16.615 E(CDIH)=37.307 E(NOE )=12.164 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1598.638 E(kin)=791.241 temperature=986.791 | | Etotal =807.397 grad(E)=66.680 E(BOND)=287.268 E(ANGL)=363.203 | | E(IMPR)=72.653 E(VDW )=17.521 E(CDIH)=46.806 E(NOE )=19.946 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1603.545 E(kin)=787.862 temperature=982.577 | | Etotal =815.684 grad(E)=69.742 E(BOND)=286.987 E(ANGL)=390.308 | | E(IMPR)=72.921 E(VDW )=17.821 E(CDIH)=32.400 E(NOE )=15.246 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1593.299 E(kin)=821.779 temperature=1024.877 | | Etotal =771.520 grad(E)=64.967 E(BOND)=259.706 E(ANGL)=387.186 | | E(IMPR)=68.428 E(VDW )=17.612 E(CDIH)=28.558 E(NOE )=10.029 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1603.916 E(kin)=820.408 temperature=1023.168 | | Etotal =783.508 grad(E)=65.079 E(BOND)=288.359 E(ANGL)=362.460 | | E(IMPR)=67.416 E(VDW )=17.758 E(CDIH)=31.095 E(NOE )=16.421 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1579.500 E(kin)=815.457 temperature=1016.992 | | Etotal =764.043 grad(E)=66.223 E(BOND)=285.821 E(ANGL)=332.660 | | E(IMPR)=75.506 E(VDW )=15.064 E(CDIH)=33.761 E(NOE )=21.231 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1604.488 E(kin)=797.505 temperature=994.604 | | Etotal =806.983 grad(E)=69.177 E(BOND)=293.473 E(ANGL)=368.127 | | E(IMPR)=66.097 E(VDW )=15.070 E(CDIH)=42.189 E(NOE )=22.028 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1608.155 E(kin)=816.884 temperature=1018.773 | | Etotal =791.271 grad(E)=67.724 E(BOND)=252.828 E(ANGL)=397.442 | | E(IMPR)=62.911 E(VDW )=15.413 E(CDIH)=37.400 E(NOE )=25.277 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1599.261 E(kin)=801.475 temperature=999.556 | | Etotal =797.786 grad(E)=67.426 E(BOND)=272.562 E(ANGL)=377.636 | | E(IMPR)=76.357 E(VDW )=15.864 E(CDIH)=39.001 E(NOE )=16.365 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1619.379 E(kin)=781.152 temperature=974.210 | | Etotal =838.227 grad(E)=69.382 E(BOND)=272.154 E(ANGL)=401.159 | | E(IMPR)=87.889 E(VDW )=15.922 E(CDIH)=39.749 E(NOE )=21.355 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1615.326 E(kin)=811.935 temperature=1012.600 | | Etotal =803.391 grad(E)=67.198 E(BOND)=279.009 E(ANGL)=361.445 | | E(IMPR)=85.059 E(VDW )=15.975 E(CDIH)=47.982 E(NOE )=13.920 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1598.649 E(kin)=760.997 temperature=949.073 | | Etotal =837.652 grad(E)=70.019 E(BOND)=296.014 E(ANGL)=364.894 | | E(IMPR)=87.884 E(VDW )=16.106 E(CDIH)=49.061 E(NOE )=23.692 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1629.374 E(kin)=778.198 temperature=970.526 | | Etotal =851.176 grad(E)=69.812 E(BOND)=283.520 E(ANGL)=406.184 | | E(IMPR)=67.889 E(VDW )=16.903 E(CDIH)=51.846 E(NOE )=24.833 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1639.192 E(kin)=792.217 temperature=988.010 | | Etotal =846.975 grad(E)=68.004 E(BOND)=281.070 E(ANGL)=384.737 | | E(IMPR)=87.917 E(VDW )=17.775 E(CDIH)=58.159 E(NOE )=17.318 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1610.885 E(kin)=751.973 temperature=937.819 | | Etotal =858.911 grad(E)=70.573 E(BOND)=313.573 E(ANGL)=391.772 | | E(IMPR)=73.485 E(VDW )=18.206 E(CDIH)=55.022 E(NOE )=6.853 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1614.438 E(kin)=822.518 temperature=1025.799 | | Etotal =791.920 grad(E)=65.623 E(BOND)=292.615 E(ANGL)=354.119 | | E(IMPR)=75.679 E(VDW )=19.651 E(CDIH)=37.320 E(NOE )=12.536 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1625.423 E(kin)=801.834 temperature=1000.003 | | Etotal =823.590 grad(E)=68.059 E(BOND)=285.307 E(ANGL)=371.016 | | E(IMPR)=83.373 E(VDW )=22.929 E(CDIH)=39.514 E(NOE )=21.450 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1630.422 E(kin)=835.668 temperature=1042.199 | | Etotal =794.754 grad(E)=66.596 E(BOND)=251.825 E(ANGL)=361.197 | | E(IMPR)=93.260 E(VDW )=23.954 E(CDIH)=43.609 E(NOE )=20.909 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1613.209 E(kin)=821.481 temperature=1024.505 | | Etotal =791.728 grad(E)=65.780 E(BOND)=260.424 E(ANGL)=340.887 | | E(IMPR)=87.591 E(VDW )=26.579 E(CDIH)=47.546 E(NOE )=28.701 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1636.787 E(kin)=787.739 temperature=982.424 | | Etotal =849.048 grad(E)=66.477 E(BOND)=315.494 E(ANGL)=343.330 | | E(IMPR)=94.672 E(VDW )=30.879 E(CDIH)=55.575 E(NOE )=9.098 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1662.460 E(kin)=755.844 temperature=942.647 | | Etotal =906.616 grad(E)=70.671 E(BOND)=294.845 E(ANGL)=422.658 | | E(IMPR)=80.955 E(VDW )=32.309 E(CDIH)=63.440 E(NOE )=12.409 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1658.507 E(kin)=846.116 temperature=1055.229 | | Etotal =812.391 grad(E)=66.602 E(BOND)=295.339 E(ANGL)=345.965 | | E(IMPR)=76.628 E(VDW )=32.200 E(CDIH)=48.181 E(NOE )=14.078 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1637.950 E(kin)=776.757 temperature=968.728 | | Etotal =861.194 grad(E)=70.985 E(BOND)=307.136 E(ANGL)=399.578 | | E(IMPR)=61.771 E(VDW )=34.725 E(CDIH)=47.783 E(NOE )=10.201 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1652.965 E(kin)=795.305 temperature=991.860 | | Etotal =857.660 grad(E)=69.042 E(BOND)=272.068 E(ANGL)=404.660 | | E(IMPR)=76.712 E(VDW )=34.053 E(CDIH)=45.995 E(NOE )=24.173 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1675.791 E(kin)=818.940 temperature=1021.337 | | Etotal =856.852 grad(E)=71.098 E(BOND)=304.805 E(ANGL)=388.351 | | E(IMPR)=64.827 E(VDW )=33.280 E(CDIH)=44.977 E(NOE )=20.612 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1641.897 E(kin)=837.894 temperature=1044.975 | | Etotal =804.003 grad(E)=65.509 E(BOND)=266.548 E(ANGL)=365.127 | | E(IMPR)=86.888 E(VDW )=31.993 E(CDIH)=44.229 E(NOE )=9.218 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1637.760 E(kin)=814.997 temperature=1016.419 | | Etotal =822.763 grad(E)=66.833 E(BOND)=259.792 E(ANGL)=392.035 | | E(IMPR)=75.835 E(VDW )=31.474 E(CDIH)=43.931 E(NOE )=19.696 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1633.328 E(kin)=857.237 temperature=1069.099 | | Etotal =776.091 grad(E)=66.496 E(BOND)=282.717 E(ANGL)=345.813 | | E(IMPR)=64.880 E(VDW )=32.856 E(CDIH)=37.943 E(NOE )=11.882 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1672.421 E(kin)=774.313 temperature=965.680 | | Etotal =898.109 grad(E)=72.054 E(BOND)=316.166 E(ANGL)=405.553 | | E(IMPR)=80.874 E(VDW )=33.356 E(CDIH)=46.705 E(NOE )=15.454 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1674.463 E(kin)=801.240 temperature=999.262 | | Etotal =873.223 grad(E)=72.374 E(BOND)=312.542 E(ANGL)=397.739 | | E(IMPR)=64.114 E(VDW )=32.988 E(CDIH)=45.616 E(NOE )=20.224 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1648.807 E(kin)=823.495 temperature=1027.017 | | Etotal =825.313 grad(E)=67.600 E(BOND)=299.311 E(ANGL)=342.858 | | E(IMPR)=94.565 E(VDW )=32.772 E(CDIH)=44.855 E(NOE )=10.951 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1665.053 E(kin)=824.041 temperature=1027.698 | | Etotal =841.012 grad(E)=71.397 E(BOND)=292.562 E(ANGL)=350.017 | | E(IMPR)=105.826 E(VDW )=31.094 E(CDIH)=47.983 E(NOE )=13.530 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1627.884 E(kin)=795.184 temperature=991.710 | | Etotal =832.700 grad(E)=70.474 E(BOND)=285.008 E(ANGL)=375.094 | | E(IMPR)=99.979 E(VDW )=29.009 E(CDIH)=33.077 E(NOE )=10.533 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1636.380 E(kin)=820.645 temperature=1023.463 | | Etotal =815.736 grad(E)=68.324 E(BOND)=273.693 E(ANGL)=388.240 | | E(IMPR)=84.480 E(VDW )=27.516 E(CDIH)=28.553 E(NOE )=13.255 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1616.945 E(kin)=802.904 temperature=1001.337 | | Etotal =814.041 grad(E)=71.910 E(BOND)=303.768 E(ANGL)=348.385 | | E(IMPR)=83.616 E(VDW )=25.187 E(CDIH)=32.523 E(NOE )=20.561 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1637.190 E(kin)=772.363 temperature=963.248 | | Etotal =864.827 grad(E)=71.255 E(BOND)=309.591 E(ANGL)=398.690 | | E(IMPR)=76.878 E(VDW )=21.900 E(CDIH)=31.770 E(NOE )=25.998 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1622.646 E(kin)=802.802 temperature=1001.210 | | Etotal =819.844 grad(E)=66.899 E(BOND)=258.842 E(ANGL)=393.622 | | E(IMPR)=88.317 E(VDW )=21.842 E(CDIH)=34.370 E(NOE )=22.850 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1631.599 E(kin)=819.251 temperature=1021.725 | | Etotal =812.348 grad(E)=69.176 E(BOND)=282.970 E(ANGL)=371.457 | | E(IMPR)=84.491 E(VDW )=21.328 E(CDIH)=37.113 E(NOE )=14.989 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1636.529 E(kin)=814.410 temperature=1015.688 | | Etotal =822.119 grad(E)=69.575 E(BOND)=295.505 E(ANGL)=353.418 | | E(IMPR)=95.058 E(VDW )=21.657 E(CDIH)=44.467 E(NOE )=12.013 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1625.534 E(kin)=785.094 temperature=979.126 | | Etotal =840.441 grad(E)=73.149 E(BOND)=324.733 E(ANGL)=345.910 | | E(IMPR)=88.852 E(VDW )=20.456 E(CDIH)=43.916 E(NOE )=16.574 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1638.473 E(kin)=789.603 temperature=984.749 | | Etotal =848.870 grad(E)=72.368 E(BOND)=295.784 E(ANGL)=384.147 | | E(IMPR)=84.159 E(VDW )=18.850 E(CDIH)=42.372 E(NOE )=23.558 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1619.010 E(kin)=780.059 temperature=972.846 | | Etotal =838.952 grad(E)=69.525 E(BOND)=280.570 E(ANGL)=365.033 | | E(IMPR)=110.301 E(VDW )=17.894 E(CDIH)=38.795 E(NOE )=26.359 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1627.412 E(kin)=822.419 temperature=1025.675 | | Etotal =804.993 grad(E)=68.530 E(BOND)=264.727 E(ANGL)=369.500 | | E(IMPR)=92.894 E(VDW )=16.493 E(CDIH)=36.871 E(NOE )=24.507 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1630.906 E(kin)=776.857 temperature=968.853 | | Etotal =854.048 grad(E)=69.857 E(BOND)=297.365 E(ANGL)=381.389 | | E(IMPR)=103.845 E(VDW )=16.184 E(CDIH)=30.924 E(NOE )=24.342 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1630.748 E(kin)=781.095 temperature=974.139 | | Etotal =849.653 grad(E)=71.076 E(BOND)=294.196 E(ANGL)=378.375 | | E(IMPR)=103.716 E(VDW )=15.219 E(CDIH)=29.603 E(NOE )=28.545 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1664.055 E(kin)=832.942 temperature=1038.799 | | Etotal =831.114 grad(E)=67.802 E(BOND)=283.505 E(ANGL)=350.410 | | E(IMPR)=110.677 E(VDW )=14.283 E(CDIH)=34.729 E(NOE )=37.509 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1675.372 E(kin)=765.154 temperature=954.257 | | Etotal =910.219 grad(E)=73.953 E(BOND)=319.084 E(ANGL)=410.448 | | E(IMPR)=117.846 E(VDW )=14.269 E(CDIH)=25.520 E(NOE )=23.051 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1690.383 E(kin)=801.163 temperature=999.166 | | Etotal =889.220 grad(E)=71.451 E(BOND)=284.109 E(ANGL)=426.497 | | E(IMPR)=94.333 E(VDW )=13.241 E(CDIH)=36.430 E(NOE )=34.610 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1686.122 E(kin)=797.478 temperature=994.570 | | Etotal =888.645 grad(E)=70.727 E(BOND)=295.951 E(ANGL)=434.782 | | E(IMPR)=88.464 E(VDW )=12.613 E(CDIH)=37.396 E(NOE )=19.438 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1634.018 E(kin)=806.655 temperature=1006.016 | | Etotal =827.363 grad(E)=70.506 E(BOND)=287.222 E(ANGL)=366.374 | | E(IMPR)=94.220 E(VDW )=12.220 E(CDIH)=32.778 E(NOE )=34.549 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1656.796 E(kin)=824.245 temperature=1027.953 | | Etotal =832.550 grad(E)=68.243 E(BOND)=264.057 E(ANGL)=388.322 | | E(IMPR)=114.188 E(VDW )=12.645 E(CDIH)=32.863 E(NOE )=20.475 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1652.825 E(kin)=780.499 temperature=973.396 | | Etotal =872.326 grad(E)=73.681 E(BOND)=347.918 E(ANGL)=352.627 | | E(IMPR)=98.646 E(VDW )=13.029 E(CDIH)=32.478 E(NOE )=27.627 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1630.745 E(kin)=807.620 temperature=1007.219 | | Etotal =823.125 grad(E)=66.974 E(BOND)=261.009 E(ANGL)=400.285 | | E(IMPR)=92.238 E(VDW )=14.409 E(CDIH)=31.115 E(NOE )=24.068 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1633.964 E(kin)=829.129 temperature=1034.044 | | Etotal =804.835 grad(E)=67.456 E(BOND)=258.888 E(ANGL)=400.248 | | E(IMPR)=82.751 E(VDW )=14.943 E(CDIH)=25.452 E(NOE )=22.553 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1648.148 E(kin)=808.855 temperature=1008.759 | | Etotal =839.293 grad(E)=68.242 E(BOND)=279.791 E(ANGL)=381.107 | | E(IMPR)=90.845 E(VDW )=17.708 E(CDIH)=42.841 E(NOE )=27.001 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1634.978 E(kin)=784.603 temperature=978.513 | | Etotal =850.375 grad(E)=68.652 E(BOND)=290.037 E(ANGL)=388.839 | | E(IMPR)=89.043 E(VDW )=22.883 E(CDIH)=35.124 E(NOE )=24.448 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1650.706 E(kin)=786.875 temperature=981.347 | | Etotal =863.831 grad(E)=71.045 E(BOND)=293.916 E(ANGL)=391.434 | | E(IMPR)=91.898 E(VDW )=23.930 E(CDIH)=39.768 E(NOE )=22.885 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1629.533 E(kin)=812.772 temperature=1013.645 | | Etotal =816.760 grad(E)=66.991 E(BOND)=267.579 E(ANGL)=404.915 | | E(IMPR)=62.540 E(VDW )=26.293 E(CDIH)=38.024 E(NOE )=17.410 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1614.985 E(kin)=741.851 temperature=925.195 | | Etotal =873.135 grad(E)=68.118 E(BOND)=263.669 E(ANGL)=405.059 | | E(IMPR)=119.365 E(VDW )=27.881 E(CDIH)=32.003 E(NOE )=25.157 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1636.007 E(kin)=791.880 temperature=987.589 | | Etotal =844.127 grad(E)=68.813 E(BOND)=294.331 E(ANGL)=360.520 | | E(IMPR)=91.549 E(VDW )=30.648 E(CDIH)=36.350 E(NOE )=30.730 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1626.307 E(kin)=825.996 temperature=1030.137 | | Etotal =800.311 grad(E)=68.068 E(BOND)=289.443 E(ANGL)=359.736 | | E(IMPR)=64.366 E(VDW )=30.428 E(CDIH)=41.405 E(NOE )=14.933 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1613.970 E(kin)=793.397 temperature=989.481 | | Etotal =820.573 grad(E)=64.978 E(BOND)=268.578 E(ANGL)=379.738 | | E(IMPR)=83.549 E(VDW )=33.237 E(CDIH)=39.164 E(NOE )=16.307 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1633.696 E(kin)=835.907 temperature=1042.497 | | Etotal =797.788 grad(E)=67.505 E(BOND)=253.004 E(ANGL)=381.247 | | E(IMPR)=71.152 E(VDW )=34.781 E(CDIH)=46.239 E(NOE )=11.366 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1640.630 E(kin)=846.681 temperature=1055.934 | | Etotal =793.948 grad(E)=65.651 E(BOND)=284.023 E(ANGL)=331.968 | | E(IMPR)=76.387 E(VDW )=31.871 E(CDIH)=57.690 E(NOE )=12.010 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1674.347 E(kin)=843.171 temperature=1051.556 | | Etotal =831.177 grad(E)=69.005 E(BOND)=262.564 E(ANGL)=392.481 | | E(IMPR)=79.612 E(VDW )=29.869 E(CDIH)=55.991 E(NOE )=10.659 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1649.386 E(kin)=806.909 temperature=1006.332 | | Etotal =842.478 grad(E)=67.721 E(BOND)=284.484 E(ANGL)=360.325 | | E(IMPR)=96.908 E(VDW )=29.173 E(CDIH)=48.115 E(NOE )=23.473 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1631.264 E(kin)=784.147 temperature=977.945 | | Etotal =847.117 grad(E)=70.813 E(BOND)=313.151 E(ANGL)=359.038 | | E(IMPR)=85.847 E(VDW )=27.016 E(CDIH)=44.548 E(NOE )=17.517 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1640.766 E(kin)=788.020 temperature=982.775 | | Etotal =852.746 grad(E)=69.265 E(BOND)=290.732 E(ANGL)=384.832 | | E(IMPR)=92.657 E(VDW )=26.133 E(CDIH)=44.060 E(NOE )=14.333 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1634.954 E(kin)=809.491 temperature=1009.553 | | Etotal =825.463 grad(E)=67.962 E(BOND)=271.203 E(ANGL)=369.338 | | E(IMPR)=104.419 E(VDW )=25.025 E(CDIH)=35.161 E(NOE )=20.317 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1611.803 E(kin)=830.168 temperature=1035.340 | | Etotal =781.635 grad(E)=68.356 E(BOND)=273.826 E(ANGL)=357.302 | | E(IMPR)=70.184 E(VDW )=23.725 E(CDIH)=28.837 E(NOE )=27.760 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1624.835 E(kin)=787.139 temperature=981.676 | | Etotal =837.696 grad(E)=70.745 E(BOND)=279.837 E(ANGL)=383.686 | | E(IMPR)=88.381 E(VDW )=23.710 E(CDIH)=37.108 E(NOE )=24.975 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1596.220 E(kin)=794.559 temperature=990.930 | | Etotal =801.661 grad(E)=68.841 E(BOND)=278.980 E(ANGL)=381.312 | | E(IMPR)=78.062 E(VDW )=23.000 E(CDIH)=25.389 E(NOE )=14.917 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1620.675 E(kin)=848.421 temperature=1058.104 | | Etotal =772.254 grad(E)=68.469 E(BOND)=268.771 E(ANGL)=332.523 | | E(IMPR)=87.946 E(VDW )=26.935 E(CDIH)=25.047 E(NOE )=31.032 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1595.119 E(kin)=737.505 temperature=919.775 | | Etotal =857.614 grad(E)=71.573 E(BOND)=315.738 E(ANGL)=366.754 | | E(IMPR)=88.669 E(VDW )=27.695 E(CDIH)=28.126 E(NOE )=30.633 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1614.352 E(kin)=808.776 temperature=1008.661 | | Etotal =805.575 grad(E)=67.924 E(BOND)=258.133 E(ANGL)=380.487 | | E(IMPR)=94.639 E(VDW )=28.089 E(CDIH)=26.419 E(NOE )=17.808 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1598.019 E(kin)=815.865 temperature=1017.501 | | Etotal =782.155 grad(E)=68.699 E(BOND)=294.778 E(ANGL)=340.784 | | E(IMPR)=77.472 E(VDW )=26.070 E(CDIH)=23.858 E(NOE )=19.193 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1615.581 E(kin)=812.253 temperature=1012.997 | | Etotal =803.327 grad(E)=66.392 E(BOND)=274.972 E(ANGL)=364.535 | | E(IMPR)=96.251 E(VDW )=23.762 E(CDIH)=30.071 E(NOE )=13.736 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1609.355 E(kin)=794.981 temperature=991.457 | | Etotal =814.373 grad(E)=71.789 E(BOND)=289.035 E(ANGL)=371.214 | | E(IMPR)=76.599 E(VDW )=22.646 E(CDIH)=32.820 E(NOE )=22.058 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1629.078 E(kin)=829.822 temperature=1034.908 | | Etotal =799.256 grad(E)=68.195 E(BOND)=288.579 E(ANGL)=361.537 | | E(IMPR)=67.433 E(VDW )=21.726 E(CDIH)=27.334 E(NOE )=32.647 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1613.343 E(kin)=801.103 temperature=999.091 | | Etotal =812.240 grad(E)=69.742 E(BOND)=287.423 E(ANGL)=401.736 | | E(IMPR)=58.855 E(VDW )=18.827 E(CDIH)=21.299 E(NOE )=24.100 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1608.775 E(kin)=855.773 temperature=1067.273 | | Etotal =753.002 grad(E)=66.183 E(BOND)=268.759 E(ANGL)=351.858 | | E(IMPR)=72.834 E(VDW )=16.814 E(CDIH)=29.882 E(NOE )=12.855 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1599.846 E(kin)=794.570 temperature=990.944 | | Etotal =805.276 grad(E)=66.818 E(BOND)=262.437 E(ANGL)=394.112 | | E(IMPR)=84.568 E(VDW )=14.687 E(CDIH)=27.365 E(NOE )=22.106 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1587.467 E(kin)=761.646 temperature=949.883 | | Etotal =825.820 grad(E)=71.510 E(BOND)=273.148 E(ANGL)=400.402 | | E(IMPR)=82.146 E(VDW )=14.374 E(CDIH)=26.886 E(NOE )=28.864 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1590.080 E(kin)=848.938 temperature=1058.748 | | Etotal =741.142 grad(E)=65.337 E(BOND)=254.448 E(ANGL)=333.591 | | E(IMPR)=82.616 E(VDW )=14.281 E(CDIH)=34.119 E(NOE )=22.087 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1622.393 E(kin)=755.088 temperature=941.703 | | Etotal =867.306 grad(E)=73.632 E(BOND)=292.337 E(ANGL)=399.362 | | E(IMPR)=99.871 E(VDW )=14.658 E(CDIH)=41.342 E(NOE )=19.737 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1639.791 E(kin)=792.279 temperature=988.086 | | Etotal =847.512 grad(E)=69.722 E(BOND)=295.404 E(ANGL)=379.282 | | E(IMPR)=90.574 E(VDW )=14.494 E(CDIH)=38.518 E(NOE )=29.239 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1594.026 E(kin)=779.468 temperature=972.110 | | Etotal =814.557 grad(E)=69.158 E(BOND)=290.331 E(ANGL)=369.896 | | E(IMPR)=78.374 E(VDW )=14.871 E(CDIH)=43.516 E(NOE )=17.569 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2664.555 E(kin)=821.952 temperature=1025.093 | | Etotal =1842.602 grad(E)=142.972 E(BOND)=302.529 E(ANGL)=918.260 | | E(IMPR)=545.520 E(VDW )=15.344 E(CDIH)=48.315 E(NOE )=12.634 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1818.113 E(kin)=830.193 temperature=1035.371 | | Etotal =987.920 grad(E)=102.742 E(BOND)=291.184 E(ANGL)=424.594 | | E(IMPR)=178.006 E(VDW )=17.576 E(CDIH)=53.035 E(NOE )=23.525 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1754.646 E(kin)=766.261 temperature=955.639 | | Etotal =988.384 grad(E)=101.968 E(BOND)=313.859 E(ANGL)=397.361 | | E(IMPR)=172.521 E(VDW )=18.182 E(CDIH)=67.733 E(NOE )=18.730 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1742.399 E(kin)=790.151 temperature=985.432 | | Etotal =952.249 grad(E)=99.312 E(BOND)=319.724 E(ANGL)=421.481 | | E(IMPR)=123.777 E(VDW )=17.491 E(CDIH)=59.546 E(NOE )=10.231 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1727.302 E(kin)=801.849 temperature=1000.021 | | Etotal =925.453 grad(E)=101.247 E(BOND)=263.395 E(ANGL)=455.886 | | E(IMPR)=123.931 E(VDW )=17.736 E(CDIH)=43.559 E(NOE )=20.946 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1724.035 E(kin)=806.073 temperature=1005.290 | | Etotal =917.962 grad(E)=101.711 E(BOND)=272.655 E(ANGL)=409.028 | | E(IMPR)=163.660 E(VDW )=17.214 E(CDIH)=41.662 E(NOE )=13.743 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1710.700 E(kin)=803.165 temperature=1001.662 | | Etotal =907.536 grad(E)=95.524 E(BOND)=312.295 E(ANGL)=413.202 | | E(IMPR)=104.256 E(VDW )=15.626 E(CDIH)=40.776 E(NOE )=21.380 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1705.659 E(kin)=815.808 temperature=1017.430 | | Etotal =889.851 grad(E)=95.718 E(BOND)=284.938 E(ANGL)=396.200 | | E(IMPR)=122.120 E(VDW )=14.053 E(CDIH)=38.872 E(NOE )=33.669 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1688.084 E(kin)=851.318 temperature=1061.717 | | Etotal =836.766 grad(E)=92.756 E(BOND)=243.918 E(ANGL)=396.071 | | E(IMPR)=121.168 E(VDW )=13.760 E(CDIH)=38.346 E(NOE )=23.503 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1706.260 E(kin)=870.813 temperature=1086.030 | | Etotal =835.447 grad(E)=92.722 E(BOND)=248.948 E(ANGL)=392.912 | | E(IMPR)=117.440 E(VDW )=14.613 E(CDIH)=39.845 E(NOE )=21.689 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1711.631 E(kin)=818.241 temperature=1020.465 | | Etotal =893.390 grad(E)=101.673 E(BOND)=251.475 E(ANGL)=435.753 | | E(IMPR)=143.584 E(VDW )=13.573 E(CDIH)=28.820 E(NOE )=20.185 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1673.761 E(kin)=783.431 temperature=977.052 | | Etotal =890.330 grad(E)=94.813 E(BOND)=271.817 E(ANGL)=430.271 | | E(IMPR)=127.640 E(VDW )=13.888 E(CDIH)=26.182 E(NOE )=20.532 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1721.135 E(kin)=795.901 temperature=992.603 | | Etotal =925.234 grad(E)=99.641 E(BOND)=310.006 E(ANGL)=437.115 | | E(IMPR)=117.069 E(VDW )=14.724 E(CDIH)=22.216 E(NOE )=24.103 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1689.444 E(kin)=798.395 temperature=995.713 | | Etotal =891.049 grad(E)=96.825 E(BOND)=287.236 E(ANGL)=419.752 | | E(IMPR)=122.735 E(VDW )=15.769 E(CDIH)=24.025 E(NOE )=21.532 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1691.544 E(kin)=794.277 temperature=990.578 | | Etotal =897.267 grad(E)=102.101 E(BOND)=282.640 E(ANGL)=418.513 | | E(IMPR)=127.554 E(VDW )=16.162 E(CDIH)=29.849 E(NOE )=22.550 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1696.254 E(kin)=785.688 temperature=979.866 | | Etotal =910.566 grad(E)=96.759 E(BOND)=269.362 E(ANGL)=466.316 | | E(IMPR)=107.589 E(VDW )=16.481 E(CDIH)=29.507 E(NOE )=21.311 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1682.815 E(kin)=827.472 temperature=1031.977 | | Etotal =855.343 grad(E)=94.847 E(BOND)=295.751 E(ANGL)=398.305 | | E(IMPR)=93.235 E(VDW )=15.878 E(CDIH)=26.630 E(NOE )=25.545 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1690.072 E(kin)=812.313 temperature=1013.072 | | Etotal =877.759 grad(E)=93.311 E(BOND)=271.899 E(ANGL)=412.281 | | E(IMPR)=128.153 E(VDW )=15.068 E(CDIH)=29.876 E(NOE )=20.482 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1684.763 E(kin)=791.260 temperature=986.816 | | Etotal =893.503 grad(E)=96.197 E(BOND)=344.242 E(ANGL)=382.510 | | E(IMPR)=101.126 E(VDW )=17.189 E(CDIH)=22.409 E(NOE )=26.027 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1681.752 E(kin)=839.618 temperature=1047.125 | | Etotal =842.134 grad(E)=95.289 E(BOND)=288.078 E(ANGL)=397.934 | | E(IMPR)=99.480 E(VDW )=19.420 E(CDIH)=21.444 E(NOE )=15.778 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1678.428 E(kin)=855.436 temperature=1066.852 | | Etotal =822.993 grad(E)=93.303 E(BOND)=293.446 E(ANGL)=349.538 | | E(IMPR)=119.305 E(VDW )=22.242 E(CDIH)=26.505 E(NOE )=11.956 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1708.020 E(kin)=824.984 temperature=1028.875 | | Etotal =883.036 grad(E)=96.872 E(BOND)=294.598 E(ANGL)=383.438 | | E(IMPR)=132.826 E(VDW )=23.611 E(CDIH)=31.252 E(NOE )=17.311 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1704.072 E(kin)=830.490 temperature=1035.741 | | Etotal =873.583 grad(E)=91.886 E(BOND)=280.321 E(ANGL)=379.815 | | E(IMPR)=129.128 E(VDW )=24.652 E(CDIH)=32.375 E(NOE )=27.292 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1714.080 E(kin)=815.405 temperature=1016.928 | | Etotal =898.675 grad(E)=95.584 E(BOND)=274.811 E(ANGL)=420.264 | | E(IMPR)=130.346 E(VDW )=24.245 E(CDIH)=27.626 E(NOE )=21.384 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1705.610 E(kin)=794.954 temperature=991.423 | | Etotal =910.656 grad(E)=98.641 E(BOND)=313.010 E(ANGL)=397.046 | | E(IMPR)=127.859 E(VDW )=24.338 E(CDIH)=28.095 E(NOE )=20.309 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1708.521 E(kin)=847.223 temperature=1056.610 | | Etotal =861.298 grad(E)=92.928 E(BOND)=273.798 E(ANGL)=400.799 | | E(IMPR)=106.043 E(VDW )=21.862 E(CDIH)=33.894 E(NOE )=24.903 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1702.191 E(kin)=790.809 temperature=986.254 | | Etotal =911.382 grad(E)=96.275 E(BOND)=278.081 E(ANGL)=448.630 | | E(IMPR)=100.500 E(VDW )=21.667 E(CDIH)=36.148 E(NOE )=26.356 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1700.411 E(kin)=766.193 temperature=955.553 | | Etotal =934.218 grad(E)=97.128 E(BOND)=291.519 E(ANGL)=438.972 | | E(IMPR)=128.329 E(VDW )=21.035 E(CDIH)=29.250 E(NOE )=25.114 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1719.602 E(kin)=831.003 temperature=1036.381 | | Etotal =888.599 grad(E)=97.268 E(BOND)=261.642 E(ANGL)=441.930 | | E(IMPR)=112.219 E(VDW )=19.343 E(CDIH)=25.280 E(NOE )=28.185 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1689.335 E(kin)=788.040 temperature=982.800 | | Etotal =901.295 grad(E)=95.725 E(BOND)=308.035 E(ANGL)=430.117 | | E(IMPR)=95.301 E(VDW )=19.121 E(CDIH)=33.232 E(NOE )=15.489 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1671.365 E(kin)=790.988 temperature=986.476 | | Etotal =880.378 grad(E)=92.082 E(BOND)=276.986 E(ANGL)=429.311 | | E(IMPR)=96.136 E(VDW )=18.495 E(CDIH)=36.021 E(NOE )=23.429 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1714.989 E(kin)=795.274 temperature=991.822 | | Etotal =919.715 grad(E)=98.936 E(BOND)=285.458 E(ANGL)=419.485 | | E(IMPR)=124.604 E(VDW )=17.667 E(CDIH)=41.320 E(NOE )=31.181 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1724.390 E(kin)=796.422 temperature=993.254 | | Etotal =927.968 grad(E)=100.774 E(BOND)=315.479 E(ANGL)=386.569 | | E(IMPR)=149.257 E(VDW )=16.804 E(CDIH)=37.078 E(NOE )=22.781 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1698.508 E(kin)=756.472 temperature=943.431 | | Etotal =942.036 grad(E)=99.624 E(BOND)=313.170 E(ANGL)=457.193 | | E(IMPR)=112.940 E(VDW )=16.292 E(CDIH)=26.931 E(NOE )=15.510 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1702.125 E(kin)=779.343 temperature=971.953 | | Etotal =922.782 grad(E)=99.447 E(BOND)=305.984 E(ANGL)=422.285 | | E(IMPR)=116.245 E(VDW )=16.263 E(CDIH)=27.376 E(NOE )=34.628 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1703.676 E(kin)=791.879 temperature=987.587 | | Etotal =911.797 grad(E)=100.058 E(BOND)=284.674 E(ANGL)=455.539 | | E(IMPR)=107.389 E(VDW )=15.713 E(CDIH)=27.418 E(NOE )=21.064 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1712.948 E(kin)=815.679 temperature=1017.269 | | Etotal =897.269 grad(E)=97.268 E(BOND)=302.294 E(ANGL)=434.772 | | E(IMPR)=100.466 E(VDW )=17.018 E(CDIH)=28.239 E(NOE )=14.481 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1719.196 E(kin)=739.622 temperature=922.415 | | Etotal =979.574 grad(E)=101.369 E(BOND)=296.553 E(ANGL)=483.485 | | E(IMPR)=135.284 E(VDW )=16.910 E(CDIH)=31.439 E(NOE )=15.902 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1713.099 E(kin)=807.820 temperature=1007.468 | | Etotal =905.279 grad(E)=98.263 E(BOND)=281.164 E(ANGL)=417.815 | | E(IMPR)=134.627 E(VDW )=17.713 E(CDIH)=32.351 E(NOE )=21.609 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1706.997 E(kin)=769.926 temperature=960.209 | | Etotal =937.071 grad(E)=96.171 E(BOND)=298.472 E(ANGL)=447.542 | | E(IMPR)=116.090 E(VDW )=19.036 E(CDIH)=34.648 E(NOE )=21.282 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1721.275 E(kin)=830.434 temperature=1035.671 | | Etotal =890.841 grad(E)=98.369 E(BOND)=298.241 E(ANGL)=410.618 | | E(IMPR)=106.349 E(VDW )=20.062 E(CDIH)=33.515 E(NOE )=22.055 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1716.345 E(kin)=814.064 temperature=1015.256 | | Etotal =902.281 grad(E)=97.190 E(BOND)=279.464 E(ANGL)=424.350 | | E(IMPR)=114.944 E(VDW )=20.416 E(CDIH)=43.273 E(NOE )=19.835 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1714.149 E(kin)=819.167 temperature=1021.620 | | Etotal =894.982 grad(E)=95.631 E(BOND)=329.622 E(ANGL)=368.855 | | E(IMPR)=113.635 E(VDW )=22.082 E(CDIH)=38.425 E(NOE )=22.363 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1697.304 E(kin)=807.163 temperature=1006.648 | | Etotal =890.141 grad(E)=97.667 E(BOND)=293.973 E(ANGL)=399.494 | | E(IMPR)=126.656 E(VDW )=22.255 E(CDIH)=35.263 E(NOE )=12.499 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1720.431 E(kin)=775.928 temperature=967.695 | | Etotal =944.503 grad(E)=100.112 E(BOND)=313.684 E(ANGL)=433.529 | | E(IMPR)=124.921 E(VDW )=21.665 E(CDIH)=25.197 E(NOE )=25.508 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1735.444 E(kin)=824.721 temperature=1028.546 | | Etotal =910.723 grad(E)=101.011 E(BOND)=325.059 E(ANGL)=414.645 | | E(IMPR)=102.030 E(VDW )=22.130 E(CDIH)=30.960 E(NOE )=15.899 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1714.998 E(kin)=849.966 temperature=1060.031 | | Etotal =865.032 grad(E)=95.404 E(BOND)=314.439 E(ANGL)=384.764 | | E(IMPR)=103.796 E(VDW )=21.222 E(CDIH)=28.767 E(NOE )=12.044 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1678.468 E(kin)=787.030 temperature=981.540 | | Etotal =891.438 grad(E)=94.489 E(BOND)=292.881 E(ANGL)=412.054 | | E(IMPR)=118.481 E(VDW )=19.251 E(CDIH)=27.577 E(NOE )=21.194 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1702.827 E(kin)=787.087 temperature=981.611 | | Etotal =915.740 grad(E)=98.460 E(BOND)=307.717 E(ANGL)=430.512 | | E(IMPR)=89.849 E(VDW )=18.522 E(CDIH)=41.735 E(NOE )=27.406 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1724.577 E(kin)=805.260 temperature=1004.276 | | Etotal =919.316 grad(E)=99.745 E(BOND)=275.621 E(ANGL)=445.132 | | E(IMPR)=130.247 E(VDW )=18.842 E(CDIH)=34.072 E(NOE )=15.402 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1725.786 E(kin)=790.390 temperature=985.731 | | Etotal =935.396 grad(E)=98.885 E(BOND)=311.401 E(ANGL)=440.614 | | E(IMPR)=105.875 E(VDW )=19.525 E(CDIH)=30.751 E(NOE )=27.231 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1723.614 E(kin)=781.958 temperature=975.215 | | Etotal =941.656 grad(E)=106.548 E(BOND)=323.102 E(ANGL)=427.691 | | E(IMPR)=112.172 E(VDW )=18.692 E(CDIH)=37.018 E(NOE )=22.981 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1698.637 E(kin)=864.344 temperature=1077.962 | | Etotal =834.292 grad(E)=93.597 E(BOND)=273.652 E(ANGL)=363.859 | | E(IMPR)=117.091 E(VDW )=17.818 E(CDIH)=42.597 E(NOE )=19.276 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1705.894 E(kin)=834.801 temperature=1041.118 | | Etotal =871.094 grad(E)=92.634 E(BOND)=267.181 E(ANGL)=416.031 | | E(IMPR)=111.847 E(VDW )=17.862 E(CDIH)=40.819 E(NOE )=17.353 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1674.277 E(kin)=796.666 temperature=993.558 | | Etotal =877.611 grad(E)=94.831 E(BOND)=267.026 E(ANGL)=439.930 | | E(IMPR)=106.778 E(VDW )=16.818 E(CDIH)=35.596 E(NOE )=11.464 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1689.058 E(kin)=856.485 temperature=1068.160 | | Etotal =832.574 grad(E)=91.338 E(BOND)=286.843 E(ANGL)=369.357 | | E(IMPR)=99.529 E(VDW )=16.481 E(CDIH)=32.432 E(NOE )=27.931 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1706.886 E(kin)=837.720 temperature=1044.758 | | Etotal =869.166 grad(E)=100.125 E(BOND)=264.887 E(ANGL)=437.007 | | E(IMPR)=99.540 E(VDW )=15.331 E(CDIH)=38.648 E(NOE )=13.752 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1697.975 E(kin)=831.525 temperature=1037.032 | | Etotal =866.451 grad(E)=95.165 E(BOND)=302.910 E(ANGL)=365.741 | | E(IMPR)=126.445 E(VDW )=15.224 E(CDIH)=34.594 E(NOE )=21.536 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1721.851 E(kin)=803.114 temperature=1001.600 | | Etotal =918.737 grad(E)=97.887 E(BOND)=297.857 E(ANGL)=413.634 | | E(IMPR)=128.992 E(VDW )=16.548 E(CDIH)=33.117 E(NOE )=28.589 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1697.386 E(kin)=772.501 temperature=963.421 | | Etotal =924.884 grad(E)=104.558 E(BOND)=262.382 E(ANGL)=474.563 | | E(IMPR)=121.486 E(VDW )=16.293 E(CDIH)=35.227 E(NOE )=14.934 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1708.633 E(kin)=791.193 temperature=986.732 | | Etotal =917.440 grad(E)=99.975 E(BOND)=325.353 E(ANGL)=385.353 | | E(IMPR)=122.977 E(VDW )=16.727 E(CDIH)=39.107 E(NOE )=27.923 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1694.932 E(kin)=823.896 temperature=1027.518 | | Etotal =871.036 grad(E)=95.759 E(BOND)=276.352 E(ANGL)=402.789 | | E(IMPR)=108.564 E(VDW )=16.080 E(CDIH)=38.364 E(NOE )=28.887 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1707.649 E(kin)=796.062 temperature=992.804 | | Etotal =911.587 grad(E)=95.912 E(BOND)=309.464 E(ANGL)=405.687 | | E(IMPR)=119.162 E(VDW )=17.036 E(CDIH)=42.391 E(NOE )=17.847 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1688.533 E(kin)=817.848 temperature=1019.974 | | Etotal =870.685 grad(E)=96.093 E(BOND)=284.000 E(ANGL)=398.077 | | E(IMPR)=121.734 E(VDW )=16.117 E(CDIH)=35.490 E(NOE )=15.268 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1704.918 E(kin)=791.937 temperature=987.660 | | Etotal =912.981 grad(E)=97.421 E(BOND)=298.651 E(ANGL)=404.897 | | E(IMPR)=134.480 E(VDW )=14.790 E(CDIH)=35.288 E(NOE )=24.876 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1670.794 E(kin)=779.364 temperature=971.980 | | Etotal =891.430 grad(E)=101.561 E(BOND)=308.133 E(ANGL)=418.383 | | E(IMPR)=108.288 E(VDW )=14.580 E(CDIH)=22.897 E(NOE )=19.150 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1684.777 E(kin)=717.693 temperature=895.067 | | Etotal =967.084 grad(E)=101.975 E(BOND)=317.321 E(ANGL)=455.548 | | E(IMPR)=122.346 E(VDW )=14.921 E(CDIH)=24.275 E(NOE )=32.672 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1704.822 E(kin)=786.637 temperature=981.050 | | Etotal =918.186 grad(E)=101.630 E(BOND)=301.030 E(ANGL)=420.667 | | E(IMPR)=122.051 E(VDW )=15.396 E(CDIH)=29.007 E(NOE )=30.035 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1718.184 E(kin)=776.744 temperature=968.712 | | Etotal =941.440 grad(E)=103.857 E(BOND)=335.288 E(ANGL)=414.013 | | E(IMPR)=128.543 E(VDW )=16.296 E(CDIH)=31.451 E(NOE )=15.848 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1713.307 E(kin)=737.173 temperature=919.362 | | Etotal =976.134 grad(E)=104.272 E(BOND)=316.431 E(ANGL)=489.099 | | E(IMPR)=113.719 E(VDW )=16.355 E(CDIH)=25.842 E(NOE )=14.688 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1685.427 E(kin)=773.601 temperature=964.792 | | Etotal =911.826 grad(E)=98.915 E(BOND)=301.814 E(ANGL)=412.597 | | E(IMPR)=132.684 E(VDW )=16.852 E(CDIH)=31.915 E(NOE )=15.963 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1702.614 E(kin)=878.982 temperature=1096.218 | | Etotal =823.632 grad(E)=98.530 E(BOND)=277.467 E(ANGL)=364.585 | | E(IMPR)=113.521 E(VDW )=17.382 E(CDIH)=37.110 E(NOE )=13.567 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1704.799 E(kin)=741.181 temperature=924.359 | | Etotal =963.619 grad(E)=102.418 E(BOND)=308.286 E(ANGL)=449.829 | | E(IMPR)=129.000 E(VDW )=17.111 E(CDIH)=35.885 E(NOE )=23.507 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1715.021 E(kin)=802.948 temperature=1001.392 | | Etotal =912.073 grad(E)=100.187 E(BOND)=286.416 E(ANGL)=441.105 | | E(IMPR)=107.428 E(VDW )=16.623 E(CDIH)=41.568 E(NOE )=18.932 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1729.593 E(kin)=812.598 temperature=1013.427 | | Etotal =916.995 grad(E)=97.297 E(BOND)=258.192 E(ANGL)=444.862 | | E(IMPR)=127.329 E(VDW )=17.336 E(CDIH)=32.142 E(NOE )=37.134 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1726.043 E(kin)=805.396 temperature=1004.445 | | Etotal =920.647 grad(E)=102.294 E(BOND)=308.793 E(ANGL)=436.515 | | E(IMPR)=113.800 E(VDW )=17.398 E(CDIH)=24.559 E(NOE )=19.582 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1702.250 E(kin)=831.431 temperature=1036.915 | | Etotal =870.818 grad(E)=104.076 E(BOND)=264.583 E(ANGL)=420.637 | | E(IMPR)=122.562 E(VDW )=18.019 E(CDIH)=28.180 E(NOE )=16.837 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1717.864 E(kin)=817.290 temperature=1019.279 | | Etotal =900.574 grad(E)=102.396 E(BOND)=336.893 E(ANGL)=375.359 | | E(IMPR)=117.595 E(VDW )=18.892 E(CDIH)=30.114 E(NOE )=21.720 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1716.177 E(kin)=767.671 temperature=957.397 | | Etotal =948.506 grad(E)=102.068 E(BOND)=295.758 E(ANGL)=447.373 | | E(IMPR)=121.823 E(VDW )=19.411 E(CDIH)=37.302 E(NOE )=26.839 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1724.633 E(kin)=794.722 temperature=991.134 | | Etotal =929.911 grad(E)=105.336 E(BOND)=329.231 E(ANGL)=437.149 | | E(IMPR)=101.235 E(VDW )=18.066 E(CDIH)=27.687 E(NOE )=16.542 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1694.359 E(kin)=862.610 temperature=1075.800 | | Etotal =831.748 grad(E)=92.714 E(BOND)=277.308 E(ANGL)=404.041 | | E(IMPR)=89.862 E(VDW )=17.362 E(CDIH)=20.533 E(NOE )=22.644 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1700.329 E(kin)=823.242 temperature=1026.702 | | Etotal =877.087 grad(E)=94.921 E(BOND)=310.016 E(ANGL)=392.680 | | E(IMPR)=98.430 E(VDW )=17.231 E(CDIH)=29.209 E(NOE )=29.521 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1678.805 E(kin)=812.487 temperature=1013.289 | | Etotal =866.318 grad(E)=98.288 E(BOND)=288.542 E(ANGL)=394.088 | | E(IMPR)=110.999 E(VDW )=18.101 E(CDIH)=34.200 E(NOE )=20.388 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1723.061 E(kin)=803.028 temperature=1001.492 | | Etotal =920.033 grad(E)=102.848 E(BOND)=312.603 E(ANGL)=425.690 | | E(IMPR)=101.670 E(VDW )=18.263 E(CDIH)=38.236 E(NOE )=23.571 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1731.260 E(kin)=801.864 temperature=1000.041 | | Etotal =929.396 grad(E)=101.849 E(BOND)=264.986 E(ANGL)=475.744 | | E(IMPR)=116.919 E(VDW )=16.313 E(CDIH)=38.805 E(NOE )=16.629 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1714.717 E(kin)=818.603 temperature=1020.916 | | Etotal =896.114 grad(E)=100.899 E(BOND)=288.382 E(ANGL)=438.325 | | E(IMPR)=100.437 E(VDW )=14.856 E(CDIH)=34.278 E(NOE )=19.835 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1725.581 E(kin)=799.021 temperature=996.495 | | Etotal =926.560 grad(E)=101.069 E(BOND)=339.019 E(ANGL)=401.522 | | E(IMPR)=109.445 E(VDW )=13.336 E(CDIH)=30.705 E(NOE )=32.532 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1721.722 E(kin)=777.906 temperature=970.161 | | Etotal =943.816 grad(E)=103.186 E(BOND)=295.360 E(ANGL)=437.770 | | E(IMPR)=140.344 E(VDW )=13.100 E(CDIH)=29.810 E(NOE )=27.432 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1704.225 E(kin)=819.907 temperature=1022.542 | | Etotal =884.318 grad(E)=98.756 E(BOND)=303.948 E(ANGL)=394.797 | | E(IMPR)=118.225 E(VDW )=12.877 E(CDIH)=40.109 E(NOE )=14.362 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1671.308 E(kin)=813.582 temperature=1014.654 | | Etotal =857.726 grad(E)=99.699 E(BOND)=291.195 E(ANGL)=415.996 | | E(IMPR)=94.152 E(VDW )=13.941 E(CDIH)=33.407 E(NOE )=9.036 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1704.420 E(kin)=748.526 temperature=933.521 | | Etotal =955.894 grad(E)=108.978 E(BOND)=284.293 E(ANGL)=488.111 | | E(IMPR)=121.976 E(VDW )=13.973 E(CDIH)=24.685 E(NOE )=22.855 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1720.403 E(kin)=786.808 temperature=981.263 | | Etotal =933.595 grad(E)=108.294 E(BOND)=319.616 E(ANGL)=418.397 | | E(IMPR)=132.158 E(VDW )=12.906 E(CDIH)=24.582 E(NOE )=25.936 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1696.217 E(kin)=772.509 temperature=963.430 | | Etotal =923.708 grad(E)=105.515 E(BOND)=261.293 E(ANGL)=502.383 | | E(IMPR)=97.620 E(VDW )=14.100 E(CDIH)=31.947 E(NOE )=16.366 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1702.357 E(kin)=818.932 temperature=1021.326 | | Etotal =883.425 grad(E)=101.601 E(BOND)=285.532 E(ANGL)=399.599 | | E(IMPR)=126.746 E(VDW )=14.253 E(CDIH)=33.770 E(NOE )=23.526 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1716.866 E(kin)=825.387 temperature=1029.377 | | Etotal =891.479 grad(E)=102.428 E(BOND)=319.133 E(ANGL)=392.962 | | E(IMPR)=108.571 E(VDW )=14.003 E(CDIH)=35.196 E(NOE )=21.615 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1707.721 E(kin)=763.215 temperature=951.839 | | Etotal =944.506 grad(E)=105.483 E(BOND)=312.839 E(ANGL)=425.757 | | E(IMPR)=130.866 E(VDW )=14.103 E(CDIH)=37.724 E(NOE )=23.218 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1704.355 E(kin)=793.800 temperature=989.983 | | Etotal =910.555 grad(E)=101.643 E(BOND)=262.675 E(ANGL)=457.610 | | E(IMPR)=124.670 E(VDW )=16.358 E(CDIH)=32.098 E(NOE )=17.143 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1707.547 E(kin)=784.085 temperature=977.867 | | Etotal =923.463 grad(E)=105.461 E(BOND)=307.298 E(ANGL)=402.435 | | E(IMPR)=137.727 E(VDW )=16.700 E(CDIH)=40.260 E(NOE )=19.042 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1719.396 E(kin)=821.361 temperature=1024.356 | | Etotal =898.036 grad(E)=103.876 E(BOND)=296.890 E(ANGL)=389.017 | | E(IMPR)=137.003 E(VDW )=18.359 E(CDIH)=43.486 E(NOE )=13.281 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1705.911 E(kin)=808.292 temperature=1008.058 | | Etotal =897.619 grad(E)=104.626 E(BOND)=308.884 E(ANGL)=407.020 | | E(IMPR)=107.294 E(VDW )=19.903 E(CDIH)=45.511 E(NOE )=9.006 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1730.722 E(kin)=827.518 temperature=1032.035 | | Etotal =903.204 grad(E)=103.462 E(BOND)=300.280 E(ANGL)=414.083 | | E(IMPR)=115.579 E(VDW )=20.808 E(CDIH)=37.858 E(NOE )=14.597 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1714.105 E(kin)=817.248 temperature=1019.226 | | Etotal =896.857 grad(E)=102.048 E(BOND)=287.756 E(ANGL)=424.657 | | E(IMPR)=123.342 E(VDW )=19.962 E(CDIH)=28.186 E(NOE )=12.955 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1705.082 E(kin)=801.508 temperature=999.596 | | Etotal =903.574 grad(E)=98.932 E(BOND)=276.222 E(ANGL)=440.582 | | E(IMPR)=116.644 E(VDW )=18.416 E(CDIH)=31.666 E(NOE )=20.044 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1718.815 E(kin)=843.249 temperature=1051.654 | | Etotal =875.566 grad(E)=98.668 E(BOND)=299.559 E(ANGL)=381.376 | | E(IMPR)=124.370 E(VDW )=18.740 E(CDIH)=34.786 E(NOE )=16.735 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1722.922 E(kin)=774.735 temperature=966.206 | | Etotal =948.187 grad(E)=108.386 E(BOND)=323.560 E(ANGL)=434.358 | | E(IMPR)=121.258 E(VDW )=16.540 E(CDIH)=32.645 E(NOE )=19.826 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1723.849 E(kin)=768.407 temperature=958.314 | | Etotal =955.442 grad(E)=105.375 E(BOND)=284.253 E(ANGL)=480.221 | | E(IMPR)=118.802 E(VDW )=17.363 E(CDIH)=30.108 E(NOE )=24.695 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1703.893 E(kin)=832.322 temperature=1038.026 | | Etotal =871.571 grad(E)=96.158 E(BOND)=260.859 E(ANGL)=422.332 | | E(IMPR)=114.013 E(VDW )=16.721 E(CDIH)=34.895 E(NOE )=22.750 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1695.275 E(kin)=816.830 temperature=1018.705 | | Etotal =878.445 grad(E)=100.083 E(BOND)=304.211 E(ANGL)=410.481 | | E(IMPR)=107.486 E(VDW )=15.439 E(CDIH)=27.767 E(NOE )=13.059 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1681.287 E(kin)=821.653 temperature=1024.720 | | Etotal =859.634 grad(E)=96.623 E(BOND)=286.245 E(ANGL)=391.844 | | E(IMPR)=113.067 E(VDW )=15.013 E(CDIH)=31.140 E(NOE )=22.326 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1732.680 E(kin)=787.852 temperature=982.566 | | Etotal =944.828 grad(E)=102.169 E(BOND)=316.811 E(ANGL)=416.034 | | E(IMPR)=123.584 E(VDW )=15.626 E(CDIH)=40.281 E(NOE )=32.491 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1696.669 E(kin)=809.139 temperature=1009.113 | | Etotal =887.530 grad(E)=100.664 E(BOND)=283.970 E(ANGL)=417.936 | | E(IMPR)=118.492 E(VDW )=15.729 E(CDIH)=37.651 E(NOE )=13.752 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1719.010 E(kin)=757.046 temperature=944.146 | | Etotal =961.964 grad(E)=105.360 E(BOND)=298.530 E(ANGL)=469.548 | | E(IMPR)=130.104 E(VDW )=16.656 E(CDIH)=37.988 E(NOE )=9.138 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1729.920 E(kin)=824.549 temperature=1028.332 | | Etotal =905.370 grad(E)=104.469 E(BOND)=298.305 E(ANGL)=413.418 | | E(IMPR)=124.117 E(VDW )=16.976 E(CDIH)=34.919 E(NOE )=17.635 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1726.108 E(kin)=810.801 temperature=1011.186 | | Etotal =915.307 grad(E)=104.299 E(BOND)=286.426 E(ANGL)=439.504 | | E(IMPR)=112.290 E(VDW )=16.546 E(CDIH)=32.004 E(NOE )=28.538 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1717.269 E(kin)=824.896 temperature=1028.764 | | Etotal =892.373 grad(E)=101.093 E(BOND)=314.544 E(ANGL)=406.030 | | E(IMPR)=95.777 E(VDW )=16.549 E(CDIH)=35.869 E(NOE )=23.604 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1725.627 E(kin)=831.801 temperature=1037.376 | | Etotal =893.826 grad(E)=101.847 E(BOND)=285.037 E(ANGL)=426.892 | | E(IMPR)=104.566 E(VDW )=16.724 E(CDIH)=42.319 E(NOE )=18.288 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1722.992 E(kin)=840.160 temperature=1047.801 | | Etotal =882.832 grad(E)=101.706 E(BOND)=251.279 E(ANGL)=433.259 | | E(IMPR)=119.904 E(VDW )=16.714 E(CDIH)=44.092 E(NOE )=17.584 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1715.275 E(kin)=780.670 temperature=973.608 | | Etotal =934.605 grad(E)=109.806 E(BOND)=352.788 E(ANGL)=396.940 | | E(IMPR)=126.346 E(VDW )=16.012 E(CDIH)=32.112 E(NOE )=10.407 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1738.019 E(kin)=783.012 temperature=976.530 | | Etotal =955.006 grad(E)=102.895 E(BOND)=320.076 E(ANGL)=439.473 | | E(IMPR)=127.553 E(VDW )=18.263 E(CDIH)=35.047 E(NOE )=14.594 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1730.035 E(kin)=784.900 temperature=978.884 | | Etotal =945.135 grad(E)=106.346 E(BOND)=322.024 E(ANGL)=417.818 | | E(IMPR)=132.579 E(VDW )=18.056 E(CDIH)=33.988 E(NOE )=20.671 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1716.139 E(kin)=821.839 temperature=1024.952 | | Etotal =894.300 grad(E)=103.982 E(BOND)=291.713 E(ANGL)=413.330 | | E(IMPR)=117.348 E(VDW )=17.185 E(CDIH)=34.024 E(NOE )=20.699 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1730.415 E(kin)=828.919 temperature=1033.782 | | Etotal =901.496 grad(E)=102.161 E(BOND)=290.323 E(ANGL)=413.004 | | E(IMPR)=122.321 E(VDW )=17.115 E(CDIH)=40.858 E(NOE )=17.876 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1737.283 E(kin)=794.039 temperature=990.282 | | Etotal =943.244 grad(E)=105.040 E(BOND)=292.532 E(ANGL)=455.037 | | E(IMPR)=109.790 E(VDW )=17.971 E(CDIH)=41.430 E(NOE )=26.483 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1729.914 E(kin)=805.348 temperature=1004.385 | | Etotal =924.566 grad(E)=102.767 E(BOND)=256.195 E(ANGL)=487.066 | | E(IMPR)=103.614 E(VDW )=16.981 E(CDIH)=41.736 E(NOE )=18.972 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1708.676 E(kin)=780.446 temperature=973.329 | | Etotal =928.230 grad(E)=104.066 E(BOND)=301.672 E(ANGL)=445.168 | | E(IMPR)=110.826 E(VDW )=16.717 E(CDIH)=34.520 E(NOE )=19.327 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1726.964 E(kin)=814.745 temperature=1016.105 | | Etotal =912.219 grad(E)=105.271 E(BOND)=314.778 E(ANGL)=413.571 | | E(IMPR)=112.908 E(VDW )=16.702 E(CDIH)=31.381 E(NOE )=22.879 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1733.460 E(kin)=775.437 temperature=967.082 | | Etotal =958.024 grad(E)=107.858 E(BOND)=297.315 E(ANGL)=444.701 | | E(IMPR)=141.464 E(VDW )=16.278 E(CDIH)=34.295 E(NOE )=23.969 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1749.615 E(kin)=776.014 temperature=967.802 | | Etotal =973.601 grad(E)=108.495 E(BOND)=337.692 E(ANGL)=447.743 | | E(IMPR)=115.917 E(VDW )=16.313 E(CDIH)=32.206 E(NOE )=23.730 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1749.598 E(kin)=754.673 temperature=941.186 | | Etotal =994.925 grad(E)=106.762 E(BOND)=333.634 E(ANGL)=447.760 | | E(IMPR)=144.067 E(VDW )=16.179 E(CDIH)=29.213 E(NOE )=24.072 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1724.922 E(kin)=816.623 temperature=1018.447 | | Etotal =908.299 grad(E)=102.613 E(BOND)=290.264 E(ANGL)=429.913 | | E(IMPR)=126.623 E(VDW )=15.920 E(CDIH)=32.054 E(NOE )=13.524 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1724.917 E(kin)=791.120 temperature=986.642 | | Etotal =933.796 grad(E)=107.047 E(BOND)=304.699 E(ANGL)=470.921 | | E(IMPR)=105.310 E(VDW )=15.124 E(CDIH)=26.373 E(NOE )=11.370 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1702.287 E(kin)=784.187 temperature=977.994 | | Etotal =918.101 grad(E)=103.035 E(BOND)=287.307 E(ANGL)=446.317 | | E(IMPR)=122.230 E(VDW )=16.094 E(CDIH)=30.801 E(NOE )=15.352 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1709.237 E(kin)=754.868 temperature=941.430 | | Etotal =954.369 grad(E)=103.593 E(BOND)=333.198 E(ANGL)=429.048 | | E(IMPR)=122.408 E(VDW )=14.616 E(CDIH)=33.872 E(NOE )=21.227 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1713.388 E(kin)=811.867 temperature=1012.516 | | Etotal =901.521 grad(E)=101.161 E(BOND)=293.124 E(ANGL)=440.729 | | E(IMPR)=109.747 E(VDW )=14.558 E(CDIH)=29.058 E(NOE )=14.306 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2909.794 E(kin)=774.350 temperature=965.726 | | Etotal =2135.445 grad(E)=121.127 E(BOND)=315.955 E(ANGL)=429.249 | | E(IMPR)=124.247 E(VDW )=9.313 E(CDIH)=1240.717 E(NOE )=15.963 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1532.144 E(kin)=790.107 temperature=985.378 | | Etotal =742.037 grad(E)=76.484 E(BOND)=202.409 E(ANGL)=346.136 | | E(IMPR)=63.160 E(VDW )=18.698 E(CDIH)=47.767 E(NOE )=63.867 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03724 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1538.847 E(kin)=790.107 temperature=985.378 | | Etotal =748.740 grad(E)=76.485 E(BOND)=202.409 E(ANGL)=346.136 | | E(IMPR)=63.160 E(VDW )=25.400 E(CDIH)=47.767 E(NOE )=63.867 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1479.147 E(kin)=703.441 temperature=877.293 | | Etotal =775.706 grad(E)=76.372 E(BOND)=196.243 E(ANGL)=361.724 | | E(IMPR)=93.924 E(VDW )=16.574 E(CDIH)=17.497 E(NOE )=89.744 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974770 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1484.719 E(kin)=703.441 temperature=877.293 | | Etotal =781.278 grad(E)=76.375 E(BOND)=196.243 E(ANGL)=361.724 | | E(IMPR)=93.924 E(VDW )=22.146 E(CDIH)=17.497 E(NOE )=89.744 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1419.228 E(kin)=725.138 temperature=904.352 | | Etotal =694.089 grad(E)=71.437 E(BOND)=175.842 E(ANGL)=314.134 | | E(IMPR)=82.912 E(VDW )=34.929 E(CDIH)=17.950 E(NOE )=68.322 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06394 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1431.641 E(kin)=725.138 temperature=904.352 | | Etotal =706.503 grad(E)=71.437 E(BOND)=175.842 E(ANGL)=314.134 | | E(IMPR)=82.912 E(VDW )=47.342 E(CDIH)=17.950 E(NOE )=68.322 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1367.698 E(kin)=597.725 temperature=745.449 | | Etotal =769.973 grad(E)=76.800 E(BOND)=222.194 E(ANGL)=306.575 | | E(IMPR)=101.713 E(VDW )=24.930 E(CDIH)=76.096 E(NOE )=38.466 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.931812 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1375.986 E(kin)=597.725 temperature=745.449 | | Etotal =778.261 grad(E)=76.806 E(BOND)=222.194 E(ANGL)=306.575 | | E(IMPR)=101.713 E(VDW )=33.218 E(CDIH)=76.096 E(NOE )=38.466 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1262.722 E(kin)=644.656 temperature=803.979 | | Etotal =618.066 grad(E)=67.744 E(BOND)=160.912 E(ANGL)=255.145 | | E(IMPR)=71.514 E(VDW )=35.211 E(CDIH)=36.565 E(NOE )=58.720 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07197 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1274.361 E(kin)=644.656 temperature=803.979 | | Etotal =629.706 grad(E)=67.754 E(BOND)=160.912 E(ANGL)=255.145 | | E(IMPR)=71.514 E(VDW )=46.850 E(CDIH)=36.565 E(NOE )=58.720 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1201.423 E(kin)=574.297 temperature=716.232 | | Etotal =627.126 grad(E)=70.728 E(BOND)=173.652 E(ANGL)=275.386 | | E(IMPR)=66.924 E(VDW )=40.861 E(CDIH)=26.865 E(NOE )=43.438 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02319 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1214.939 E(kin)=574.297 temperature=716.232 | | Etotal =640.642 grad(E)=70.738 E(BOND)=173.652 E(ANGL)=275.386 | | E(IMPR)=66.924 E(VDW )=54.376 E(CDIH)=26.865 E(NOE )=43.438 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1114.586 E(kin)=503.767 temperature=628.270 | | Etotal =610.819 grad(E)=71.901 E(BOND)=181.627 E(ANGL)=241.618 | | E(IMPR)=74.386 E(VDW )=36.426 E(CDIH)=25.501 E(NOE )=51.260 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966570 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1125.761 E(kin)=503.767 temperature=628.270 | | Etotal =621.994 grad(E)=71.898 E(BOND)=181.627 E(ANGL)=241.618 | | E(IMPR)=74.386 E(VDW )=47.601 E(CDIH)=25.501 E(NOE )=51.260 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1045.668 E(kin)=487.438 temperature=607.906 | | Etotal =558.230 grad(E)=68.041 E(BOND)=160.139 E(ANGL)=210.275 | | E(IMPR)=61.734 E(VDW )=42.535 E(CDIH)=39.547 E(NOE )=43.999 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01318 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1058.515 E(kin)=487.438 temperature=607.906 | | Etotal =571.077 grad(E)=68.064 E(BOND)=160.139 E(ANGL)=210.275 | | E(IMPR)=61.734 E(VDW )=55.382 E(CDIH)=39.547 E(NOE )=43.999 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=966.138 E(kin)=466.401 temperature=581.669 | | Etotal =499.737 grad(E)=61.978 E(BOND)=132.116 E(ANGL)=223.122 | | E(IMPR)=48.749 E(VDW )=29.806 E(CDIH)=26.088 E(NOE )=39.856 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05758 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=973.745 E(kin)=466.401 temperature=581.669 | | Etotal =507.345 grad(E)=61.997 E(BOND)=132.116 E(ANGL)=223.122 | | E(IMPR)=48.749 E(VDW )=37.414 E(CDIH)=26.088 E(NOE )=39.856 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=898.779 E(kin)=403.525 temperature=503.254 | | Etotal =495.254 grad(E)=66.067 E(BOND)=124.490 E(ANGL)=202.701 | | E(IMPR)=64.571 E(VDW )=25.309 E(CDIH)=27.482 E(NOE )=50.702 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00651 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=904.557 E(kin)=403.525 temperature=503.254 | | Etotal =501.033 grad(E)=66.092 E(BOND)=124.490 E(ANGL)=202.701 | | E(IMPR)=64.571 E(VDW )=31.087 E(CDIH)=27.482 E(NOE )=50.702 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=851.529 E(kin)=356.202 temperature=444.235 | | Etotal =495.327 grad(E)=67.052 E(BOND)=119.668 E(ANGL)=217.707 | | E(IMPR)=51.745 E(VDW )=28.506 E(CDIH)=21.807 E(NOE )=55.894 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987189 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=857.340 E(kin)=356.202 temperature=444.235 | | Etotal =501.138 grad(E)=67.056 E(BOND)=119.668 E(ANGL)=217.707 | | E(IMPR)=51.745 E(VDW )=34.317 E(CDIH)=21.807 E(NOE )=55.894 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=767.325 E(kin)=334.065 temperature=416.627 | | Etotal =433.260 grad(E)=59.961 E(BOND)=110.352 E(ANGL)=167.259 | | E(IMPR)=38.570 E(VDW )=30.690 E(CDIH)=14.523 E(NOE )=71.866 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04157 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=773.377 E(kin)=334.065 temperature=416.627 | | Etotal =439.313 grad(E)=59.986 E(BOND)=110.352 E(ANGL)=167.259 | | E(IMPR)=38.570 E(VDW )=36.742 E(CDIH)=14.523 E(NOE )=71.866 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=675.331 E(kin)=286.018 temperature=356.706 | | Etotal =389.313 grad(E)=58.557 E(BOND)=87.676 E(ANGL)=154.017 | | E(IMPR)=41.034 E(VDW )=31.042 E(CDIH)=17.277 E(NOE )=58.268 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01916 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=681.308 E(kin)=286.018 temperature=356.706 | | Etotal =395.290 grad(E)=58.625 E(BOND)=87.676 E(ANGL)=154.017 | | E(IMPR)=41.034 E(VDW )=37.019 E(CDIH)=17.277 E(NOE )=58.268 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=597.630 E(kin)=234.061 temperature=291.908 | | Etotal =363.569 grad(E)=53.606 E(BOND)=92.584 E(ANGL)=130.659 | | E(IMPR)=36.661 E(VDW )=26.086 E(CDIH)=8.720 E(NOE )=68.861 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973025 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=599.654 E(kin)=234.061 temperature=291.908 | | Etotal =365.593 grad(E)=53.608 E(BOND)=92.584 E(ANGL)=130.659 | | E(IMPR)=36.661 E(VDW )=28.110 E(CDIH)=8.720 E(NOE )=68.861 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=514.519 E(kin)=205.094 temperature=255.782 | | Etotal =309.425 grad(E)=48.958 E(BOND)=71.020 E(ANGL)=127.195 | | E(IMPR)=24.103 E(VDW )=16.870 E(CDIH)=15.547 E(NOE )=54.688 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02313 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=515.238 E(kin)=205.094 temperature=255.782 | | Etotal =310.145 grad(E)=48.951 E(BOND)=71.020 E(ANGL)=127.195 | | E(IMPR)=24.103 E(VDW )=17.590 E(CDIH)=15.547 E(NOE )=54.688 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=432.727 E(kin)=155.179 temperature=193.531 | | Etotal =277.548 grad(E)=46.889 E(BOND)=64.122 E(ANGL)=100.591 | | E(IMPR)=30.160 E(VDW )=15.398 E(CDIH)=11.569 E(NOE )=55.708 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967654 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.863 E(kin)=155.179 temperature=193.531 | | Etotal =277.684 grad(E)=46.911 E(BOND)=64.122 E(ANGL)=100.591 | | E(IMPR)=30.160 E(VDW )=15.534 E(CDIH)=11.569 E(NOE )=55.708 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.456 E(kin)=115.922 temperature=144.571 | | Etotal =227.535 grad(E)=40.285 E(BOND)=47.003 E(ANGL)=80.709 | | E(IMPR)=19.833 E(VDW )=5.697 E(CDIH)=13.514 E(NOE )=60.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963808 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.247 E(kin)=115.922 temperature=144.571 | | Etotal =226.325 grad(E)=40.260 E(BOND)=47.003 E(ANGL)=80.709 | | E(IMPR)=19.833 E(VDW )=4.488 E(CDIH)=13.514 E(NOE )=60.778 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=261.028 E(kin)=79.012 temperature=98.539 | | Etotal =182.017 grad(E)=33.550 E(BOND)=32.420 E(ANGL)=59.840 | | E(IMPR)=17.246 E(VDW )=4.811 E(CDIH)=12.277 E(NOE )=55.422 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985390 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =131.319 grad(E)=3.049 E(BOND)=5.293 E(ANGL)=23.100 | | E(IMPR)=4.862 E(VDW )=29.931 E(CDIH)=11.035 E(NOE )=57.099 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =125.610 grad(E)=2.784 E(BOND)=5.219 E(ANGL)=21.975 | | E(IMPR)=4.212 E(VDW )=25.276 E(CDIH)=9.744 E(NOE )=59.184 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =122.004 grad(E)=1.916 E(BOND)=4.647 E(ANGL)=20.655 | | E(IMPR)=4.018 E(VDW )=22.627 E(CDIH)=9.755 E(NOE )=60.301 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =119.480 grad(E)=1.601 E(BOND)=4.372 E(ANGL)=19.755 | | E(IMPR)=3.472 E(VDW )=21.286 E(CDIH)=10.137 E(NOE )=60.459 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =117.898 grad(E)=1.375 E(BOND)=4.342 E(ANGL)=18.945 | | E(IMPR)=3.424 E(VDW )=20.729 E(CDIH)=9.970 E(NOE )=60.487 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =116.496 grad(E)=0.976 E(BOND)=4.137 E(ANGL)=18.855 | | E(IMPR)=3.575 E(VDW )=19.361 E(CDIH)=9.873 E(NOE )=60.695 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =115.208 grad(E)=1.134 E(BOND)=3.969 E(ANGL)=19.003 | | E(IMPR)=3.412 E(VDW )=18.457 E(CDIH)=9.906 E(NOE )=60.461 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =114.278 grad(E)=0.867 E(BOND)=4.189 E(ANGL)=19.038 | | E(IMPR)=3.569 E(VDW )=18.263 E(CDIH)=9.866 E(NOE )=59.353 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =113.563 grad(E)=0.925 E(BOND)=4.162 E(ANGL)=19.017 | | E(IMPR)=3.396 E(VDW )=17.640 E(CDIH)=10.158 E(NOE )=59.190 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =112.854 grad(E)=0.865 E(BOND)=3.871 E(ANGL)=18.824 | | E(IMPR)=3.407 E(VDW )=16.969 E(CDIH)=10.395 E(NOE )=59.388 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =112.379 grad(E)=0.687 E(BOND)=3.663 E(ANGL)=18.515 | | E(IMPR)=3.365 E(VDW )=16.950 E(CDIH)=10.335 E(NOE )=59.550 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =112.006 grad(E)=1.067 E(BOND)=3.693 E(ANGL)=18.295 | | E(IMPR)=3.322 E(VDW )=17.156 E(CDIH)=10.186 E(NOE )=59.354 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =111.697 grad(E)=0.545 E(BOND)=3.568 E(ANGL)=18.120 | | E(IMPR)=3.268 E(VDW )=17.277 E(CDIH)=10.340 E(NOE )=59.124 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =111.419 grad(E)=0.692 E(BOND)=3.621 E(ANGL)=18.248 | | E(IMPR)=3.390 E(VDW )=17.146 E(CDIH)=10.693 E(NOE )=58.321 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =111.219 grad(E)=0.315 E(BOND)=3.816 E(ANGL)=18.266 | | E(IMPR)=3.388 E(VDW )=17.241 E(CDIH)=10.857 E(NOE )=57.650 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =111.145 grad(E)=0.211 E(BOND)=3.746 E(ANGL)=18.406 | | E(IMPR)=3.383 E(VDW )=17.213 E(CDIH)=10.857 E(NOE )=57.540 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =111.096 grad(E)=0.223 E(BOND)=3.721 E(ANGL)=18.330 | | E(IMPR)=3.365 E(VDW )=17.109 E(CDIH)=10.983 E(NOE )=57.588 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =111.057 grad(E)=0.205 E(BOND)=3.696 E(ANGL)=18.315 | | E(IMPR)=3.340 E(VDW )=17.145 E(CDIH)=11.021 E(NOE )=57.540 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0001 ----------------------- | Etotal =111.022 grad(E)=0.204 E(BOND)=3.683 E(ANGL)=18.228 | | E(IMPR)=3.318 E(VDW )=17.118 E(CDIH)=11.013 E(NOE )=57.661 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =110.996 grad(E)=0.146 E(BOND)=3.697 E(ANGL)=18.226 | | E(IMPR)=3.279 E(VDW )=17.161 E(CDIH)=10.964 E(NOE )=57.669 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =110.974 grad(E)=0.163 E(BOND)=3.686 E(ANGL)=18.213 | | E(IMPR)=3.279 E(VDW )=17.192 E(CDIH)=10.982 E(NOE )=57.621 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =110.947 grad(E)=0.159 E(BOND)=3.660 E(ANGL)=18.224 | | E(IMPR)=3.285 E(VDW )=17.231 E(CDIH)=11.045 E(NOE )=57.502 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.915 grad(E)=0.172 E(BOND)=3.685 E(ANGL)=18.255 | | E(IMPR)=3.307 E(VDW )=17.264 E(CDIH)=11.156 E(NOE )=57.248 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =110.886 grad(E)=0.145 E(BOND)=3.677 E(ANGL)=18.254 | | E(IMPR)=3.313 E(VDW )=17.277 E(CDIH)=11.215 E(NOE )=57.150 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =110.849 grad(E)=0.237 E(BOND)=3.665 E(ANGL)=18.302 | | E(IMPR)=3.351 E(VDW )=17.271 E(CDIH)=11.178 E(NOE )=57.082 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.789 grad(E)=0.274 E(BOND)=3.693 E(ANGL)=18.389 | | E(IMPR)=3.291 E(VDW )=17.207 E(CDIH)=11.155 E(NOE )=57.053 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0001 ----------------------- | Etotal =110.744 grad(E)=0.202 E(BOND)=3.657 E(ANGL)=18.317 | | E(IMPR)=3.327 E(VDW )=17.274 E(CDIH)=11.230 E(NOE )=56.939 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.706 grad(E)=0.294 E(BOND)=3.658 E(ANGL)=18.372 | | E(IMPR)=3.329 E(VDW )=17.273 E(CDIH)=11.283 E(NOE )=56.791 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =110.597 grad(E)=0.377 E(BOND)=3.734 E(ANGL)=18.377 | | E(IMPR)=3.341 E(VDW )=17.172 E(CDIH)=11.353 E(NOE )=56.619 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.424 grad(E)=0.555 E(BOND)=3.711 E(ANGL)=18.286 | | E(IMPR)=3.325 E(VDW )=17.202 E(CDIH)=11.753 E(NOE )=56.147 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =110.269 grad(E)=0.431 E(BOND)=3.770 E(ANGL)=18.496 | | E(IMPR)=3.321 E(VDW )=17.034 E(CDIH)=11.823 E(NOE )=55.823 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.126 grad(E)=0.462 E(BOND)=3.791 E(ANGL)=18.637 | | E(IMPR)=3.365 E(VDW )=16.805 E(CDIH)=11.880 E(NOE )=55.648 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =110.004 grad(E)=0.435 E(BOND)=3.625 E(ANGL)=18.428 | | E(IMPR)=3.336 E(VDW )=16.985 E(CDIH)=12.008 E(NOE )=55.622 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =109.765 grad(E)=0.489 E(BOND)=3.655 E(ANGL)=18.258 | | E(IMPR)=3.312 E(VDW )=17.028 E(CDIH)=11.915 E(NOE )=55.599 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.604 grad(E)=0.351 E(BOND)=3.544 E(ANGL)=18.264 | | E(IMPR)=3.310 E(VDW )=16.848 E(CDIH)=11.921 E(NOE )=55.718 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.503 grad(E)=0.317 E(BOND)=3.561 E(ANGL)=18.323 | | E(IMPR)=3.339 E(VDW )=16.686 E(CDIH)=11.914 E(NOE )=55.679 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =109.402 grad(E)=0.356 E(BOND)=3.651 E(ANGL)=18.340 | | E(IMPR)=3.366 E(VDW )=16.754 E(CDIH)=11.890 E(NOE )=55.402 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =109.296 grad(E)=0.427 E(BOND)=3.598 E(ANGL)=18.519 | | E(IMPR)=3.352 E(VDW )=16.530 E(CDIH)=11.864 E(NOE )=55.434 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =109.180 grad(E)=0.384 E(BOND)=3.564 E(ANGL)=18.500 | | E(IMPR)=3.392 E(VDW )=16.471 E(CDIH)=11.991 E(NOE )=55.261 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.064 grad(E)=0.445 E(BOND)=3.534 E(ANGL)=18.481 | | E(IMPR)=3.400 E(VDW )=16.433 E(CDIH)=12.001 E(NOE )=55.214 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.049 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.049 E(NOE)= 39.944 NOEPRI: RMS diff. = 0.081, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.081, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.814244E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.219 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.846 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.799 Energy= 0.037 C= 1.000 Equil= -31.762 Delta= -10.963 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.865 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.86487 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.360476E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.495 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.494611 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.395 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.395102 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_82.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_82.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 83.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.202972292E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.08525 -0.05996 0.05489 ang. mom. [amu A/ps] : -66484.60325 35751.07765 125450.57525 kin. ener. [Kcal/mol] : 0.44607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1556.330 E(kin)=776.802 temperature=968.785 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1972.783 E(kin)=773.784 temperature=965.021 | | Etotal =1198.998 grad(E)=62.313 E(BOND)=234.884 E(ANGL)=420.056 | | E(IMPR)=110.876 E(VDW )=10.904 E(CDIH)=134.288 E(NOE )=287.990 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1847.798 E(kin)=826.440 temperature=1030.691 | | Etotal =1021.358 grad(E)=57.334 E(BOND)=202.290 E(ANGL)=362.483 | | E(IMPR)=106.496 E(VDW )=11.826 E(CDIH)=101.583 E(NOE )=236.680 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1774.299 E(kin)=803.832 temperature=1002.495 | | Etotal =970.467 grad(E)=57.070 E(BOND)=215.099 E(ANGL)=365.520 | | E(IMPR)=102.918 E(VDW )=14.626 E(CDIH)=89.374 E(NOE )=182.930 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1745.583 E(kin)=803.915 temperature=1002.598 | | Etotal =941.669 grad(E)=58.802 E(BOND)=227.536 E(ANGL)=318.104 | | E(IMPR)=98.471 E(VDW )=16.317 E(CDIH)=95.948 E(NOE )=185.293 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1685.064 E(kin)=822.773 temperature=1026.117 | | Etotal =862.291 grad(E)=53.648 E(BOND)=190.153 E(ANGL)=346.780 | | E(IMPR)=54.401 E(VDW )=13.135 E(CDIH)=105.377 E(NOE )=152.444 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1688.578 E(kin)=787.881 temperature=982.602 | | Etotal =900.696 grad(E)=55.340 E(BOND)=177.831 E(ANGL)=361.637 | | E(IMPR)=105.852 E(VDW )=18.497 E(CDIH)=83.428 E(NOE )=153.452 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1726.939 E(kin)=809.658 temperature=1009.761 | | Etotal =917.281 grad(E)=54.156 E(BOND)=187.613 E(ANGL)=354.678 | | E(IMPR)=107.096 E(VDW )=23.585 E(CDIH)=97.225 E(NOE )=147.084 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1722.124 E(kin)=727.237 temperature=906.969 | | Etotal =994.887 grad(E)=58.039 E(BOND)=209.905 E(ANGL)=406.356 | | E(IMPR)=100.379 E(VDW )=23.218 E(CDIH)=100.607 E(NOE )=154.422 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1776.335 E(kin)=806.703 temperature=1006.076 | | Etotal =969.632 grad(E)=57.056 E(BOND)=207.662 E(ANGL)=392.615 | | E(IMPR)=96.558 E(VDW )=24.708 E(CDIH)=100.255 E(NOE )=147.832 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1763.549 E(kin)=753.763 temperature=940.051 | | Etotal =1009.786 grad(E)=59.990 E(BOND)=204.600 E(ANGL)=457.178 | | E(IMPR)=102.200 E(VDW )=23.094 E(CDIH)=96.829 E(NOE )=125.884 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1757.357 E(kin)=791.012 temperature=986.507 | | Etotal =966.345 grad(E)=56.205 E(BOND)=214.371 E(ANGL)=393.221 | | E(IMPR)=125.898 E(VDW )=19.526 E(CDIH)=68.947 E(NOE )=144.382 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1746.065 E(kin)=848.065 temperature=1057.660 | | Etotal =897.999 grad(E)=55.348 E(BOND)=209.123 E(ANGL)=365.059 | | E(IMPR)=99.952 E(VDW )=18.838 E(CDIH)=74.586 E(NOE )=130.441 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1718.892 E(kin)=803.629 temperature=1002.242 | | Etotal =915.263 grad(E)=55.746 E(BOND)=186.625 E(ANGL)=394.443 | | E(IMPR)=104.730 E(VDW )=18.988 E(CDIH)=84.016 E(NOE )=126.462 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1704.418 E(kin)=824.529 temperature=1028.307 | | Etotal =879.889 grad(E)=56.758 E(BOND)=225.055 E(ANGL)=334.282 | | E(IMPR)=84.076 E(VDW )=21.099 E(CDIH)=100.037 E(NOE )=115.339 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1716.799 E(kin)=806.584 temperature=1005.926 | | Etotal =910.216 grad(E)=58.499 E(BOND)=210.575 E(ANGL)=350.264 | | E(IMPR)=91.393 E(VDW )=27.983 E(CDIH)=112.422 E(NOE )=117.578 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1708.914 E(kin)=784.270 temperature=978.098 | | Etotal =924.644 grad(E)=56.323 E(BOND)=207.456 E(ANGL)=358.341 | | E(IMPR)=97.350 E(VDW )=30.359 E(CDIH)=123.891 E(NOE )=107.247 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1753.768 E(kin)=805.691 temperature=1004.814 | | Etotal =948.077 grad(E)=57.665 E(BOND)=234.182 E(ANGL)=351.930 | | E(IMPR)=93.800 E(VDW )=30.419 E(CDIH)=130.471 E(NOE )=107.275 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1699.063 E(kin)=773.689 temperature=964.903 | | Etotal =925.374 grad(E)=56.982 E(BOND)=206.999 E(ANGL)=382.946 | | E(IMPR)=98.452 E(VDW )=28.654 E(CDIH)=106.004 E(NOE )=102.319 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1642.299 E(kin)=818.435 temperature=1020.707 | | Etotal =823.864 grad(E)=54.979 E(BOND)=219.030 E(ANGL)=347.398 | | E(IMPR)=93.263 E(VDW )=22.483 E(CDIH)=108.279 E(NOE )=33.411 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1635.992 E(kin)=822.968 temperature=1026.361 | | Etotal =813.024 grad(E)=53.934 E(BOND)=186.561 E(ANGL)=382.311 | | E(IMPR)=98.080 E(VDW )=20.852 E(CDIH)=101.372 E(NOE )=23.847 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1609.112 E(kin)=817.747 temperature=1019.849 | | Etotal =791.365 grad(E)=52.242 E(BOND)=176.403 E(ANGL)=387.988 | | E(IMPR)=92.442 E(VDW )=18.365 E(CDIH)=92.026 E(NOE )=24.143 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1553.829 E(kin)=763.583 temperature=952.299 | | Etotal =790.246 grad(E)=53.838 E(BOND)=202.670 E(ANGL)=375.777 | | E(IMPR)=80.059 E(VDW )=17.330 E(CDIH)=91.050 E(NOE )=23.361 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1568.129 E(kin)=806.882 temperature=1006.298 | | Etotal =761.247 grad(E)=53.403 E(BOND)=204.015 E(ANGL)=345.603 | | E(IMPR)=87.475 E(VDW )=18.628 E(CDIH)=75.198 E(NOE )=30.328 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1625.011 E(kin)=797.609 temperature=994.734 | | Etotal =827.402 grad(E)=55.605 E(BOND)=215.240 E(ANGL)=380.850 | | E(IMPR)=125.023 E(VDW )=18.912 E(CDIH)=58.237 E(NOE )=29.139 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1606.931 E(kin)=754.424 temperature=940.876 | | Etotal =852.507 grad(E)=58.502 E(BOND)=228.173 E(ANGL)=376.482 | | E(IMPR)=117.981 E(VDW )=21.110 E(CDIH)=61.397 E(NOE )=47.364 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1637.290 E(kin)=825.060 temperature=1028.969 | | Etotal =812.230 grad(E)=54.890 E(BOND)=209.406 E(ANGL)=381.340 | | E(IMPR)=100.360 E(VDW )=20.362 E(CDIH)=50.970 E(NOE )=49.793 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1564.228 E(kin)=823.275 temperature=1026.743 | | Etotal =740.953 grad(E)=55.914 E(BOND)=193.405 E(ANGL)=353.406 | | E(IMPR)=74.809 E(VDW )=20.697 E(CDIH)=47.584 E(NOE )=51.052 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1605.539 E(kin)=771.235 temperature=961.842 | | Etotal =834.304 grad(E)=58.512 E(BOND)=233.494 E(ANGL)=348.978 | | E(IMPR)=104.519 E(VDW )=20.245 E(CDIH)=84.445 E(NOE )=42.624 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1570.520 E(kin)=822.049 temperature=1025.214 | | Etotal =748.471 grad(E)=55.519 E(BOND)=187.830 E(ANGL)=357.309 | | E(IMPR)=97.969 E(VDW )=21.568 E(CDIH)=54.993 E(NOE )=28.801 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1592.437 E(kin)=806.415 temperature=1005.716 | | Etotal =786.022 grad(E)=56.931 E(BOND)=213.654 E(ANGL)=382.984 | | E(IMPR)=84.977 E(VDW )=22.431 E(CDIH)=43.865 E(NOE )=38.110 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1632.208 E(kin)=784.770 temperature=978.722 | | Etotal =847.438 grad(E)=58.493 E(BOND)=240.143 E(ANGL)=361.789 | | E(IMPR)=121.317 E(VDW )=25.016 E(CDIH)=41.268 E(NOE )=57.905 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1614.401 E(kin)=827.123 temperature=1031.543 | | Etotal =787.277 grad(E)=56.682 E(BOND)=212.214 E(ANGL)=383.111 | | E(IMPR)=76.064 E(VDW )=30.358 E(CDIH)=58.252 E(NOE )=27.278 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1621.260 E(kin)=819.490 temperature=1022.022 | | Etotal =801.770 grad(E)=57.284 E(BOND)=212.957 E(ANGL)=382.567 | | E(IMPR)=73.959 E(VDW )=31.974 E(CDIH)=69.664 E(NOE )=30.648 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1616.102 E(kin)=789.711 temperature=984.884 | | Etotal =826.391 grad(E)=59.550 E(BOND)=220.883 E(ANGL)=425.372 | | E(IMPR)=69.918 E(VDW )=35.540 E(CDIH)=35.595 E(NOE )=39.083 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1563.636 E(kin)=834.672 temperature=1040.957 | | Etotal =728.964 grad(E)=54.555 E(BOND)=200.514 E(ANGL)=349.260 | | E(IMPR)=80.013 E(VDW )=36.535 E(CDIH)=34.922 E(NOE )=27.719 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1610.002 E(kin)=805.126 temperature=1004.109 | | Etotal =804.876 grad(E)=55.504 E(BOND)=208.129 E(ANGL)=393.198 | | E(IMPR)=98.377 E(VDW )=35.295 E(CDIH)=49.814 E(NOE )=20.063 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1608.706 E(kin)=806.618 temperature=1005.970 | | Etotal =802.088 grad(E)=57.765 E(BOND)=202.863 E(ANGL)=405.301 | | E(IMPR)=83.597 E(VDW )=32.487 E(CDIH)=54.407 E(NOE )=23.433 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1600.547 E(kin)=811.501 temperature=1012.059 | | Etotal =789.046 grad(E)=58.282 E(BOND)=231.066 E(ANGL)=395.458 | | E(IMPR)=78.876 E(VDW )=29.511 E(CDIH)=39.778 E(NOE )=14.356 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1533.327 E(kin)=795.097 temperature=991.601 | | Etotal =738.229 grad(E)=55.502 E(BOND)=208.448 E(ANGL)=360.171 | | E(IMPR)=87.675 E(VDW )=26.997 E(CDIH)=39.953 E(NOE )=14.985 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1557.689 E(kin)=817.738 temperature=1019.838 | | Etotal =739.951 grad(E)=57.572 E(BOND)=214.647 E(ANGL)=340.634 | | E(IMPR)=75.900 E(VDW )=26.174 E(CDIH)=55.182 E(NOE )=27.416 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1612.890 E(kin)=799.196 temperature=996.713 | | Etotal =813.694 grad(E)=61.183 E(BOND)=243.462 E(ANGL)=361.859 | | E(IMPR)=92.417 E(VDW )=26.345 E(CDIH)=49.717 E(NOE )=39.894 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1584.924 E(kin)=798.608 temperature=995.980 | | Etotal =786.315 grad(E)=57.980 E(BOND)=214.427 E(ANGL)=381.656 | | E(IMPR)=94.984 E(VDW )=24.746 E(CDIH)=47.977 E(NOE )=22.526 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1601.172 E(kin)=780.897 temperature=973.892 | | Etotal =820.275 grad(E)=59.213 E(BOND)=216.482 E(ANGL)=410.220 | | E(IMPR)=94.652 E(VDW )=26.012 E(CDIH)=56.523 E(NOE )=16.385 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1644.274 E(kin)=851.346 temperature=1061.752 | | Etotal =792.927 grad(E)=59.209 E(BOND)=240.057 E(ANGL)=367.222 | | E(IMPR)=87.642 E(VDW )=27.546 E(CDIH)=57.468 E(NOE )=12.993 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1618.314 E(kin)=852.252 temperature=1062.882 | | Etotal =766.062 grad(E)=56.786 E(BOND)=194.953 E(ANGL)=383.930 | | E(IMPR)=60.982 E(VDW )=27.412 E(CDIH)=69.217 E(NOE )=29.569 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1616.293 E(kin)=828.213 temperature=1032.902 | | Etotal =788.080 grad(E)=57.271 E(BOND)=200.233 E(ANGL)=395.075 | | E(IMPR)=89.812 E(VDW )=24.959 E(CDIH)=52.770 E(NOE )=25.230 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1587.894 E(kin)=795.833 temperature=992.519 | | Etotal =792.061 grad(E)=58.162 E(BOND)=228.597 E(ANGL)=399.533 | | E(IMPR)=76.605 E(VDW )=21.437 E(CDIH)=46.744 E(NOE )=19.145 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1546.153 E(kin)=805.075 temperature=1004.044 | | Etotal =741.078 grad(E)=55.355 E(BOND)=193.511 E(ANGL)=388.868 | | E(IMPR)=76.014 E(VDW )=16.392 E(CDIH)=57.926 E(NOE )=8.367 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1567.200 E(kin)=798.162 temperature=995.423 | | Etotal =769.038 grad(E)=57.585 E(BOND)=205.760 E(ANGL)=386.924 | | E(IMPR)=81.947 E(VDW )=15.889 E(CDIH)=62.881 E(NOE )=15.638 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1556.213 E(kin)=802.319 temperature=1000.608 | | Etotal =753.894 grad(E)=57.507 E(BOND)=206.782 E(ANGL)=366.521 | | E(IMPR)=86.891 E(VDW )=17.378 E(CDIH)=56.595 E(NOE )=19.728 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1601.650 E(kin)=808.312 temperature=1008.082 | | Etotal =793.338 grad(E)=58.097 E(BOND)=217.257 E(ANGL)=380.024 | | E(IMPR)=87.857 E(VDW )=16.522 E(CDIH)=68.028 E(NOE )=23.649 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1594.235 E(kin)=815.913 temperature=1017.561 | | Etotal =778.322 grad(E)=59.462 E(BOND)=221.785 E(ANGL)=356.346 | | E(IMPR)=87.127 E(VDW )=16.384 E(CDIH)=68.436 E(NOE )=28.244 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1613.952 E(kin)=783.920 temperature=977.661 | | Etotal =830.032 grad(E)=63.994 E(BOND)=260.126 E(ANGL)=378.986 | | E(IMPR)=100.922 E(VDW )=16.766 E(CDIH)=55.623 E(NOE )=17.609 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1609.511 E(kin)=801.038 temperature=999.010 | | Etotal =808.473 grad(E)=61.476 E(BOND)=246.286 E(ANGL)=379.294 | | E(IMPR)=76.637 E(VDW )=18.824 E(CDIH)=51.194 E(NOE )=36.237 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1605.186 E(kin)=827.919 temperature=1032.535 | | Etotal =777.266 grad(E)=60.094 E(BOND)=210.713 E(ANGL)=379.831 | | E(IMPR)=69.843 E(VDW )=18.686 E(CDIH)=48.690 E(NOE )=49.503 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1619.016 E(kin)=786.870 temperature=981.341 | | Etotal =832.146 grad(E)=63.810 E(BOND)=241.422 E(ANGL)=407.902 | | E(IMPR)=90.481 E(VDW )=17.681 E(CDIH)=48.277 E(NOE )=26.383 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1578.219 E(kin)=805.620 temperature=1004.725 | | Etotal =772.599 grad(E)=62.127 E(BOND)=266.573 E(ANGL)=331.797 | | E(IMPR)=93.897 E(VDW )=17.239 E(CDIH)=32.062 E(NOE )=31.030 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1624.457 E(kin)=844.861 temperature=1053.663 | | Etotal =779.596 grad(E)=64.536 E(BOND)=254.700 E(ANGL)=367.827 | | E(IMPR)=65.406 E(VDW )=19.721 E(CDIH)=47.057 E(NOE )=24.886 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1602.378 E(kin)=783.381 temperature=976.990 | | Etotal =818.997 grad(E)=65.252 E(BOND)=246.783 E(ANGL)=384.720 | | E(IMPR)=76.531 E(VDW )=20.368 E(CDIH)=60.829 E(NOE )=29.767 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1620.798 E(kin)=807.112 temperature=1006.585 | | Etotal =813.687 grad(E)=64.965 E(BOND)=273.518 E(ANGL)=356.099 | | E(IMPR)=77.376 E(VDW )=22.896 E(CDIH)=48.760 E(NOE )=35.038 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1613.503 E(kin)=798.268 temperature=995.556 | | Etotal =815.235 grad(E)=63.008 E(BOND)=248.918 E(ANGL)=370.015 | | E(IMPR)=85.047 E(VDW )=24.481 E(CDIH)=63.519 E(NOE )=23.255 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1654.630 E(kin)=790.750 temperature=986.180 | | Etotal =863.880 grad(E)=62.514 E(BOND)=265.607 E(ANGL)=391.251 | | E(IMPR)=95.585 E(VDW )=23.835 E(CDIH)=54.881 E(NOE )=32.721 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1623.357 E(kin)=798.095 temperature=995.340 | | Etotal =825.262 grad(E)=61.711 E(BOND)=254.484 E(ANGL)=395.368 | | E(IMPR)=102.941 E(VDW )=23.019 E(CDIH)=25.907 E(NOE )=23.543 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1644.403 E(kin)=773.362 temperature=964.494 | | Etotal =871.041 grad(E)=65.746 E(BOND)=239.945 E(ANGL)=412.937 | | E(IMPR)=131.841 E(VDW )=20.127 E(CDIH)=31.667 E(NOE )=34.524 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1608.122 E(kin)=816.862 temperature=1018.746 | | Etotal =791.259 grad(E)=60.338 E(BOND)=217.267 E(ANGL)=379.784 | | E(IMPR)=115.797 E(VDW )=18.677 E(CDIH)=26.604 E(NOE )=33.130 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1579.088 E(kin)=810.906 temperature=1011.317 | | Etotal =768.182 grad(E)=61.594 E(BOND)=239.191 E(ANGL)=384.955 | | E(IMPR)=71.646 E(VDW )=16.125 E(CDIH)=35.343 E(NOE )=20.921 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1592.254 E(kin)=806.114 temperature=1005.341 | | Etotal =786.140 grad(E)=61.544 E(BOND)=234.618 E(ANGL)=388.240 | | E(IMPR)=77.507 E(VDW )=16.682 E(CDIH)=46.967 E(NOE )=22.125 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1599.742 E(kin)=801.737 temperature=999.882 | | Etotal =798.005 grad(E)=64.143 E(BOND)=269.876 E(ANGL)=366.147 | | E(IMPR)=78.060 E(VDW )=15.282 E(CDIH)=43.877 E(NOE )=24.763 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1588.662 E(kin)=819.605 temperature=1022.166 | | Etotal =769.057 grad(E)=59.401 E(BOND)=240.082 E(ANGL)=363.422 | | E(IMPR)=92.840 E(VDW )=16.431 E(CDIH)=34.718 E(NOE )=21.563 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1537.880 E(kin)=790.303 temperature=985.622 | | Etotal =747.577 grad(E)=62.888 E(BOND)=234.499 E(ANGL)=373.865 | | E(IMPR)=63.949 E(VDW )=16.061 E(CDIH)=45.428 E(NOE )=13.775 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1601.286 E(kin)=825.133 temperature=1029.060 | | Etotal =776.153 grad(E)=61.520 E(BOND)=219.361 E(ANGL)=404.851 | | E(IMPR)=60.355 E(VDW )=17.403 E(CDIH)=42.231 E(NOE )=31.952 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1616.244 E(kin)=754.434 temperature=940.888 | | Etotal =861.810 grad(E)=64.646 E(BOND)=259.289 E(ANGL)=409.585 | | E(IMPR)=93.768 E(VDW )=18.137 E(CDIH)=49.292 E(NOE )=31.739 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1639.353 E(kin)=786.337 temperature=980.676 | | Etotal =853.016 grad(E)=66.956 E(BOND)=259.866 E(ANGL)=406.876 | | E(IMPR)=82.790 E(VDW )=18.735 E(CDIH)=58.653 E(NOE )=26.096 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1623.000 E(kin)=833.442 temperature=1039.422 | | Etotal =789.559 grad(E)=64.152 E(BOND)=253.540 E(ANGL)=370.904 | | E(IMPR)=78.540 E(VDW )=20.418 E(CDIH)=43.569 E(NOE )=22.587 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1642.636 E(kin)=783.631 temperature=977.301 | | Etotal =859.005 grad(E)=66.833 E(BOND)=260.214 E(ANGL)=417.217 | | E(IMPR)=99.837 E(VDW )=19.267 E(CDIH)=42.541 E(NOE )=19.929 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1586.415 E(kin)=774.618 temperature=966.061 | | Etotal =811.797 grad(E)=65.970 E(BOND)=256.849 E(ANGL)=368.155 | | E(IMPR)=96.569 E(VDW )=20.663 E(CDIH)=36.658 E(NOE )=32.903 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1638.756 E(kin)=801.416 temperature=999.482 | | Etotal =837.340 grad(E)=66.135 E(BOND)=268.724 E(ANGL)=394.378 | | E(IMPR)=86.854 E(VDW )=22.557 E(CDIH)=52.039 E(NOE )=12.788 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1643.458 E(kin)=818.681 temperature=1021.013 | | Etotal =824.777 grad(E)=64.827 E(BOND)=240.632 E(ANGL)=384.747 | | E(IMPR)=90.102 E(VDW )=24.158 E(CDIH)=71.607 E(NOE )=13.532 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1640.971 E(kin)=797.202 temperature=994.227 | | Etotal =843.769 grad(E)=64.119 E(BOND)=221.430 E(ANGL)=424.503 | | E(IMPR)=96.212 E(VDW )=23.201 E(CDIH)=62.099 E(NOE )=16.324 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1621.108 E(kin)=756.493 temperature=943.456 | | Etotal =864.615 grad(E)=66.589 E(BOND)=293.314 E(ANGL)=401.264 | | E(IMPR)=88.660 E(VDW )=21.429 E(CDIH)=49.466 E(NOE )=10.482 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1631.796 E(kin)=777.808 temperature=970.040 | | Etotal =853.988 grad(E)=64.989 E(BOND)=225.657 E(ANGL)=439.972 | | E(IMPR)=80.321 E(VDW )=21.952 E(CDIH)=66.924 E(NOE )=19.162 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1645.358 E(kin)=811.378 temperature=1011.906 | | Etotal =833.980 grad(E)=64.113 E(BOND)=233.939 E(ANGL)=405.390 | | E(IMPR)=92.659 E(VDW )=21.892 E(CDIH)=65.457 E(NOE )=14.642 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1663.995 E(kin)=805.749 temperature=1004.886 | | Etotal =858.246 grad(E)=66.534 E(BOND)=294.328 E(ANGL)=386.467 | | E(IMPR)=75.539 E(VDW )=23.377 E(CDIH)=50.130 E(NOE )=28.406 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1662.427 E(kin)=830.813 temperature=1036.144 | | Etotal =831.614 grad(E)=63.459 E(BOND)=241.768 E(ANGL)=410.627 | | E(IMPR)=77.661 E(VDW )=21.365 E(CDIH)=37.668 E(NOE )=42.525 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1582.130 E(kin)=799.885 temperature=997.572 | | Etotal =782.245 grad(E)=62.053 E(BOND)=243.012 E(ANGL)=351.964 | | E(IMPR)=103.307 E(VDW )=19.479 E(CDIH)=33.183 E(NOE )=31.300 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1592.309 E(kin)=803.835 temperature=1002.499 | | Etotal =788.474 grad(E)=63.463 E(BOND)=262.870 E(ANGL)=353.798 | | E(IMPR)=87.723 E(VDW )=19.513 E(CDIH)=40.207 E(NOE )=24.364 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1593.380 E(kin)=811.200 temperature=1011.684 | | Etotal =782.180 grad(E)=64.033 E(BOND)=241.916 E(ANGL)=362.287 | | E(IMPR)=76.382 E(VDW )=18.140 E(CDIH)=47.003 E(NOE )=36.453 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1613.538 E(kin)=773.189 temperature=964.278 | | Etotal =840.349 grad(E)=66.513 E(BOND)=242.056 E(ANGL)=426.317 | | E(IMPR)=105.081 E(VDW )=16.756 E(CDIH)=32.828 E(NOE )=17.311 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1602.424 E(kin)=758.633 temperature=946.125 | | Etotal =843.791 grad(E)=66.022 E(BOND)=299.755 E(ANGL)=373.038 | | E(IMPR)=98.562 E(VDW )=16.534 E(CDIH)=37.762 E(NOE )=18.141 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1613.347 E(kin)=810.252 temperature=1010.502 | | Etotal =803.095 grad(E)=62.876 E(BOND)=268.048 E(ANGL)=378.687 | | E(IMPR)=62.469 E(VDW )=16.818 E(CDIH)=38.688 E(NOE )=38.384 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1638.582 E(kin)=826.504 temperature=1030.770 | | Etotal =812.078 grad(E)=66.312 E(BOND)=255.434 E(ANGL)=401.299 | | E(IMPR)=86.587 E(VDW )=17.587 E(CDIH)=37.454 E(NOE )=13.717 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1637.320 E(kin)=802.105 temperature=1000.341 | | Etotal =835.215 grad(E)=67.404 E(BOND)=264.145 E(ANGL)=389.694 | | E(IMPR)=107.245 E(VDW )=19.645 E(CDIH)=41.439 E(NOE )=13.047 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1614.320 E(kin)=799.449 temperature=997.029 | | Etotal =814.871 grad(E)=68.160 E(BOND)=279.990 E(ANGL)=365.175 | | E(IMPR)=75.196 E(VDW )=20.626 E(CDIH)=40.382 E(NOE )=33.501 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1571.094 E(kin)=809.207 temperature=1009.198 | | Etotal =761.887 grad(E)=63.762 E(BOND)=254.406 E(ANGL)=361.395 | | E(IMPR)=84.189 E(VDW )=21.019 E(CDIH)=27.306 E(NOE )=13.571 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1580.021 E(kin)=796.117 temperature=992.873 | | Etotal =783.904 grad(E)=64.931 E(BOND)=241.120 E(ANGL)=376.563 | | E(IMPR)=85.995 E(VDW )=23.817 E(CDIH)=36.851 E(NOE )=19.558 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1597.312 E(kin)=770.378 temperature=960.773 | | Etotal =826.934 grad(E)=64.753 E(BOND)=275.294 E(ANGL)=369.700 | | E(IMPR)=88.426 E(VDW )=24.430 E(CDIH)=46.108 E(NOE )=22.977 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1623.954 E(kin)=799.538 temperature=997.139 | | Etotal =824.416 grad(E)=62.993 E(BOND)=253.222 E(ANGL)=380.881 | | E(IMPR)=94.071 E(VDW )=23.909 E(CDIH)=38.891 E(NOE )=33.443 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1611.600 E(kin)=775.767 temperature=967.493 | | Etotal =835.834 grad(E)=65.876 E(BOND)=260.209 E(ANGL)=400.524 | | E(IMPR)=93.247 E(VDW )=25.414 E(CDIH)=34.859 E(NOE )=21.581 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1614.597 E(kin)=805.011 temperature=1003.966 | | Etotal =809.585 grad(E)=65.813 E(BOND)=281.316 E(ANGL)=349.769 | | E(IMPR)=107.391 E(VDW )=28.225 E(CDIH)=27.318 E(NOE )=15.565 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1582.497 E(kin)=803.550 temperature=1002.143 | | Etotal =778.947 grad(E)=64.487 E(BOND)=260.189 E(ANGL)=355.896 | | E(IMPR)=79.057 E(VDW )=30.412 E(CDIH)=26.233 E(NOE )=27.160 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1637.051 E(kin)=788.182 temperature=982.977 | | Etotal =848.869 grad(E)=65.973 E(BOND)=278.007 E(ANGL)=384.594 | | E(IMPR)=94.700 E(VDW )=32.130 E(CDIH)=32.610 E(NOE )=26.828 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1644.839 E(kin)=811.826 temperature=1012.465 | | Etotal =833.013 grad(E)=65.025 E(BOND)=258.935 E(ANGL)=410.766 | | E(IMPR)=82.664 E(VDW )=29.328 E(CDIH)=35.101 E(NOE )=16.220 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1644.623 E(kin)=834.665 temperature=1040.948 | | Etotal =809.958 grad(E)=62.912 E(BOND)=244.569 E(ANGL)=372.770 | | E(IMPR)=116.420 E(VDW )=26.126 E(CDIH)=36.517 E(NOE )=13.557 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1634.542 E(kin)=866.131 temperature=1080.191 | | Etotal =768.411 grad(E)=62.986 E(BOND)=237.228 E(ANGL)=368.408 | | E(IMPR)=85.506 E(VDW )=25.721 E(CDIH)=40.200 E(NOE )=11.349 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1631.276 E(kin)=774.727 temperature=966.197 | | Etotal =856.549 grad(E)=65.898 E(BOND)=261.384 E(ANGL)=401.357 | | E(IMPR)=105.628 E(VDW )=25.454 E(CDIH)=36.105 E(NOE )=26.622 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1627.418 E(kin)=827.354 temperature=1031.831 | | Etotal =800.064 grad(E)=62.711 E(BOND)=234.595 E(ANGL)=391.404 | | E(IMPR)=76.653 E(VDW )=23.298 E(CDIH)=38.418 E(NOE )=35.696 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1621.811 E(kin)=764.257 temperature=953.139 | | Etotal =857.555 grad(E)=65.783 E(BOND)=283.950 E(ANGL)=383.042 | | E(IMPR)=88.014 E(VDW )=20.835 E(CDIH)=50.401 E(NOE )=31.312 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1619.806 E(kin)=790.740 temperature=986.168 | | Etotal =829.066 grad(E)=63.727 E(BOND)=248.643 E(ANGL)=404.886 | | E(IMPR)=89.739 E(VDW )=20.205 E(CDIH)=35.827 E(NOE )=29.766 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1651.343 E(kin)=815.612 temperature=1017.186 | | Etotal =835.732 grad(E)=62.965 E(BOND)=247.629 E(ANGL)=407.145 | | E(IMPR)=88.708 E(VDW )=22.983 E(CDIH)=47.276 E(NOE )=21.993 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1637.189 E(kin)=825.595 temperature=1029.637 | | Etotal =811.594 grad(E)=65.648 E(BOND)=273.111 E(ANGL)=364.123 | | E(IMPR)=85.746 E(VDW )=23.471 E(CDIH)=50.051 E(NOE )=15.093 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1622.901 E(kin)=784.358 temperature=978.208 | | Etotal =838.543 grad(E)=67.575 E(BOND)=283.043 E(ANGL)=394.347 | | E(IMPR)=80.295 E(VDW )=20.842 E(CDIH)=41.394 E(NOE )=18.621 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1591.947 E(kin)=789.898 temperature=985.117 | | Etotal =802.049 grad(E)=65.857 E(BOND)=279.778 E(ANGL)=382.749 | | E(IMPR)=78.457 E(VDW )=18.634 E(CDIH)=30.780 E(NOE )=11.651 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1591.950 E(kin)=822.355 temperature=1025.596 | | Etotal =769.595 grad(E)=65.125 E(BOND)=265.173 E(ANGL)=357.843 | | E(IMPR)=63.270 E(VDW )=18.147 E(CDIH)=32.576 E(NOE )=32.586 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1573.241 E(kin)=834.000 temperature=1040.118 | | Etotal =739.241 grad(E)=60.068 E(BOND)=237.811 E(ANGL)=367.952 | | E(IMPR)=67.479 E(VDW )=18.000 E(CDIH)=31.854 E(NOE )=16.145 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1573.108 E(kin)=796.817 temperature=993.747 | | Etotal =776.291 grad(E)=63.158 E(BOND)=240.351 E(ANGL)=398.375 | | E(IMPR)=73.050 E(VDW )=19.346 E(CDIH)=30.601 E(NOE )=14.566 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1641.092 E(kin)=796.360 temperature=993.176 | | Etotal =844.732 grad(E)=63.456 E(BOND)=246.800 E(ANGL)=433.965 | | E(IMPR)=96.759 E(VDW )=22.840 E(CDIH)=32.238 E(NOE )=12.129 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1635.343 E(kin)=782.920 temperature=976.415 | | Etotal =852.423 grad(E)=68.352 E(BOND)=283.055 E(ANGL)=379.661 | | E(IMPR)=102.488 E(VDW )=23.047 E(CDIH)=32.534 E(NOE )=31.639 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1598.684 E(kin)=823.279 temperature=1026.748 | | Etotal =775.405 grad(E)=63.144 E(BOND)=272.905 E(ANGL)=336.514 | | E(IMPR)=97.439 E(VDW )=23.143 E(CDIH)=22.721 E(NOE )=22.683 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1576.473 E(kin)=812.326 temperature=1013.088 | | Etotal =764.147 grad(E)=63.574 E(BOND)=274.664 E(ANGL)=353.857 | | E(IMPR)=66.508 E(VDW )=22.437 E(CDIH)=23.840 E(NOE )=22.842 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1619.926 E(kin)=790.183 temperature=985.472 | | Etotal =829.744 grad(E)=66.387 E(BOND)=299.634 E(ANGL)=378.585 | | E(IMPR)=78.725 E(VDW )=24.165 E(CDIH)=30.794 E(NOE )=17.841 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1649.621 E(kin)=807.086 temperature=1006.553 | | Etotal =842.535 grad(E)=66.138 E(BOND)=264.820 E(ANGL)=383.668 | | E(IMPR)=101.822 E(VDW )=27.193 E(CDIH)=38.439 E(NOE )=26.594 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1621.965 E(kin)=785.647 temperature=979.815 | | Etotal =836.318 grad(E)=64.778 E(BOND)=313.429 E(ANGL)=364.638 | | E(IMPR)=83.509 E(VDW )=29.477 E(CDIH)=28.939 E(NOE )=16.326 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1646.111 E(kin)=782.505 temperature=975.897 | | Etotal =863.605 grad(E)=66.537 E(BOND)=258.967 E(ANGL)=419.379 | | E(IMPR)=91.552 E(VDW )=30.430 E(CDIH)=35.173 E(NOE )=28.103 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1623.103 E(kin)=835.847 temperature=1042.422 | | Etotal =787.256 grad(E)=62.288 E(BOND)=222.016 E(ANGL)=409.221 | | E(IMPR)=85.275 E(VDW )=29.271 E(CDIH)=28.717 E(NOE )=12.756 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1619.939 E(kin)=765.147 temperature=954.250 | | Etotal =854.791 grad(E)=68.213 E(BOND)=291.265 E(ANGL)=411.168 | | E(IMPR)=68.439 E(VDW )=27.440 E(CDIH)=42.703 E(NOE )=13.777 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1658.903 E(kin)=769.814 temperature=960.069 | | Etotal =889.089 grad(E)=68.528 E(BOND)=302.833 E(ANGL)=394.058 | | E(IMPR)=96.771 E(VDW )=24.856 E(CDIH)=45.523 E(NOE )=25.048 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1636.356 E(kin)=878.728 temperature=1095.901 | | Etotal =757.628 grad(E)=61.569 E(BOND)=220.837 E(ANGL)=355.136 | | E(IMPR)=88.300 E(VDW )=25.199 E(CDIH)=41.651 E(NOE )=26.504 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1621.301 E(kin)=778.736 temperature=971.196 | | Etotal =842.565 grad(E)=68.644 E(BOND)=284.891 E(ANGL)=388.287 | | E(IMPR)=92.630 E(VDW )=25.562 E(CDIH)=36.156 E(NOE )=15.040 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1640.081 E(kin)=798.375 temperature=995.689 | | Etotal =841.706 grad(E)=64.320 E(BOND)=268.344 E(ANGL)=393.346 | | E(IMPR)=86.768 E(VDW )=26.189 E(CDIH)=47.085 E(NOE )=19.974 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1666.244 E(kin)=828.435 temperature=1033.179 | | Etotal =837.809 grad(E)=65.726 E(BOND)=269.843 E(ANGL)=396.330 | | E(IMPR)=72.429 E(VDW )=25.587 E(CDIH)=56.702 E(NOE )=16.918 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1649.032 E(kin)=787.079 temperature=981.602 | | Etotal =861.953 grad(E)=68.844 E(BOND)=260.969 E(ANGL)=440.568 | | E(IMPR)=67.036 E(VDW )=23.722 E(CDIH)=54.499 E(NOE )=15.159 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1627.447 E(kin)=788.616 temperature=983.518 | | Etotal =838.831 grad(E)=66.554 E(BOND)=294.654 E(ANGL)=391.115 | | E(IMPR)=67.941 E(VDW )=21.172 E(CDIH)=44.757 E(NOE )=19.192 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1621.058 E(kin)=784.815 temperature=978.778 | | Etotal =836.243 grad(E)=67.925 E(BOND)=292.486 E(ANGL)=378.386 | | E(IMPR)=84.771 E(VDW )=19.234 E(CDIH)=32.118 E(NOE )=29.249 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1626.815 E(kin)=804.543 temperature=1003.382 | | Etotal =822.272 grad(E)=68.578 E(BOND)=271.423 E(ANGL)=384.532 | | E(IMPR)=74.625 E(VDW )=17.129 E(CDIH)=42.738 E(NOE )=31.825 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1664.522 E(kin)=834.717 temperature=1041.013 | | Etotal =829.805 grad(E)=65.176 E(BOND)=289.699 E(ANGL)=361.189 | | E(IMPR)=86.811 E(VDW )=16.088 E(CDIH)=39.525 E(NOE )=36.494 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1617.156 E(kin)=797.360 temperature=994.424 | | Etotal =819.796 grad(E)=67.218 E(BOND)=282.815 E(ANGL)=386.306 | | E(IMPR)=65.287 E(VDW )=15.462 E(CDIH)=30.680 E(NOE )=39.246 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1620.675 E(kin)=817.723 temperature=1019.819 | | Etotal =802.951 grad(E)=68.267 E(BOND)=282.192 E(ANGL)=371.275 | | E(IMPR)=66.052 E(VDW )=16.317 E(CDIH)=36.784 E(NOE )=30.331 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1634.343 E(kin)=789.987 temperature=985.228 | | Etotal =844.356 grad(E)=70.415 E(BOND)=320.371 E(ANGL)=358.657 | | E(IMPR)=72.751 E(VDW )=16.651 E(CDIH)=40.307 E(NOE )=35.620 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1594.501 E(kin)=799.855 temperature=997.535 | | Etotal =794.646 grad(E)=65.301 E(BOND)=252.633 E(ANGL)=359.975 | | E(IMPR)=83.827 E(VDW )=14.552 E(CDIH)=38.105 E(NOE )=45.554 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1610.993 E(kin)=832.390 temperature=1038.111 | | Etotal =778.603 grad(E)=62.406 E(BOND)=274.853 E(ANGL)=336.194 | | E(IMPR)=78.611 E(VDW )=17.083 E(CDIH)=48.099 E(NOE )=23.762 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1632.694 E(kin)=752.652 temperature=938.665 | | Etotal =880.042 grad(E)=69.884 E(BOND)=286.102 E(ANGL)=404.903 | | E(IMPR)=96.072 E(VDW )=18.945 E(CDIH)=40.529 E(NOE )=33.490 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1641.830 E(kin)=827.411 temperature=1031.901 | | Etotal =814.418 grad(E)=66.034 E(BOND)=291.891 E(ANGL)=335.993 | | E(IMPR)=90.835 E(VDW )=19.878 E(CDIH)=39.670 E(NOE )=36.152 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1618.865 E(kin)=818.074 temperature=1020.256 | | Etotal =800.791 grad(E)=64.767 E(BOND)=257.567 E(ANGL)=381.229 | | E(IMPR)=92.323 E(VDW )=21.953 E(CDIH)=32.140 E(NOE )=15.578 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1631.508 E(kin)=782.540 temperature=975.941 | | Etotal =848.968 grad(E)=68.021 E(BOND)=269.528 E(ANGL)=389.380 | | E(IMPR)=92.515 E(VDW )=23.853 E(CDIH)=30.886 E(NOE )=42.806 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1634.903 E(kin)=779.532 temperature=972.189 | | Etotal =855.371 grad(E)=68.999 E(BOND)=274.553 E(ANGL)=421.550 | | E(IMPR)=76.891 E(VDW )=24.104 E(CDIH)=32.102 E(NOE )=26.170 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1606.956 E(kin)=838.491 temperature=1045.720 | | Etotal =768.465 grad(E)=63.958 E(BOND)=262.908 E(ANGL)=360.771 | | E(IMPR)=74.219 E(VDW )=25.719 E(CDIH)=36.049 E(NOE )=8.797 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1632.118 E(kin)=769.544 temperature=959.733 | | Etotal =862.573 grad(E)=65.596 E(BOND)=258.493 E(ANGL)=421.122 | | E(IMPR)=86.951 E(VDW )=26.373 E(CDIH)=43.727 E(NOE )=25.908 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1650.494 E(kin)=792.668 temperature=988.572 | | Etotal =857.826 grad(E)=68.147 E(BOND)=286.472 E(ANGL)=379.305 | | E(IMPR)=86.426 E(VDW )=26.905 E(CDIH)=47.687 E(NOE )=31.031 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1619.117 E(kin)=820.249 temperature=1022.970 | | Etotal =798.867 grad(E)=64.910 E(BOND)=253.052 E(ANGL)=389.208 | | E(IMPR)=60.425 E(VDW )=27.649 E(CDIH)=48.296 E(NOE )=20.237 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1660.240 E(kin)=792.531 temperature=988.401 | | Etotal =867.709 grad(E)=67.569 E(BOND)=275.744 E(ANGL)=407.073 | | E(IMPR)=80.853 E(VDW )=27.602 E(CDIH)=54.225 E(NOE )=22.211 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1685.038 E(kin)=802.420 temperature=1000.734 | | Etotal =882.618 grad(E)=69.211 E(BOND)=295.232 E(ANGL)=395.459 | | E(IMPR)=75.873 E(VDW )=28.306 E(CDIH)=69.713 E(NOE )=18.034 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1658.193 E(kin)=756.949 temperature=944.025 | | Etotal =901.244 grad(E)=71.334 E(BOND)=286.243 E(ANGL)=423.282 | | E(IMPR)=86.190 E(VDW )=27.383 E(CDIH)=59.040 E(NOE )=19.107 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1647.607 E(kin)=788.029 temperature=982.786 | | Etotal =859.578 grad(E)=68.700 E(BOND)=322.841 E(ANGL)=352.750 | | E(IMPR)=84.229 E(VDW )=25.964 E(CDIH)=46.136 E(NOE )=27.658 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1659.412 E(kin)=825.337 temperature=1029.315 | | Etotal =834.075 grad(E)=65.088 E(BOND)=267.032 E(ANGL)=356.527 | | E(IMPR)=104.256 E(VDW )=25.026 E(CDIH)=48.460 E(NOE )=32.774 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1604.963 E(kin)=807.511 temperature=1007.083 | | Etotal =797.452 grad(E)=65.682 E(BOND)=289.901 E(ANGL)=348.781 | | E(IMPR)=68.032 E(VDW )=23.668 E(CDIH)=43.007 E(NOE )=24.063 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1607.849 E(kin)=831.510 temperature=1037.014 | | Etotal =776.339 grad(E)=62.216 E(BOND)=235.455 E(ANGL)=404.679 | | E(IMPR)=62.202 E(VDW )=23.295 E(CDIH)=39.296 E(NOE )=11.412 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1581.050 E(kin)=828.941 temperature=1033.809 | | Etotal =752.109 grad(E)=65.183 E(BOND)=243.469 E(ANGL)=347.340 | | E(IMPR)=77.232 E(VDW )=20.638 E(CDIH)=40.828 E(NOE )=22.602 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1570.132 E(kin)=780.918 temperature=973.917 | | Etotal =789.214 grad(E)=65.506 E(BOND)=246.069 E(ANGL)=390.558 | | E(IMPR)=78.025 E(VDW )=21.450 E(CDIH)=38.012 E(NOE )=15.100 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1599.986 E(kin)=829.163 temperature=1034.086 | | Etotal =770.822 grad(E)=66.888 E(BOND)=258.150 E(ANGL)=377.428 | | E(IMPR)=65.624 E(VDW )=20.742 E(CDIH)=33.332 E(NOE )=15.546 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1605.259 E(kin)=799.898 temperature=997.588 | | Etotal =805.361 grad(E)=67.392 E(BOND)=263.593 E(ANGL)=392.501 | | E(IMPR)=66.524 E(VDW )=18.811 E(CDIH)=47.665 E(NOE )=16.266 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1597.999 E(kin)=790.659 temperature=986.067 | | Etotal =807.339 grad(E)=64.867 E(BOND)=294.097 E(ANGL)=346.395 | | E(IMPR)=83.427 E(VDW )=18.818 E(CDIH)=34.208 E(NOE )=30.393 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1591.187 E(kin)=815.726 temperature=1017.329 | | Etotal =775.461 grad(E)=63.722 E(BOND)=247.305 E(ANGL)=388.814 | | E(IMPR)=70.289 E(VDW )=17.769 E(CDIH)=23.593 E(NOE )=27.692 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1589.517 E(kin)=770.619 temperature=961.073 | | Etotal =818.898 grad(E)=67.230 E(BOND)=258.407 E(ANGL)=398.456 | | E(IMPR)=93.283 E(VDW )=18.563 E(CDIH)=27.982 E(NOE )=22.205 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1650.792 E(kin)=826.679 temperature=1030.989 | | Etotal =824.112 grad(E)=66.430 E(BOND)=257.792 E(ANGL)=386.364 | | E(IMPR)=86.183 E(VDW )=18.046 E(CDIH)=34.079 E(NOE )=41.648 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1619.869 E(kin)=788.761 temperature=983.699 | | Etotal =831.109 grad(E)=67.536 E(BOND)=268.002 E(ANGL)=395.952 | | E(IMPR)=94.966 E(VDW )=16.139 E(CDIH)=20.592 E(NOE )=35.457 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1589.085 E(kin)=805.921 temperature=1005.101 | | Etotal =783.164 grad(E)=67.125 E(BOND)=266.952 E(ANGL)=372.820 | | E(IMPR)=73.814 E(VDW )=16.888 E(CDIH)=28.565 E(NOE )=24.124 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1574.255 E(kin)=807.646 temperature=1007.251 | | Etotal =766.609 grad(E)=64.498 E(BOND)=261.270 E(ANGL)=346.088 | | E(IMPR)=89.912 E(VDW )=15.874 E(CDIH)=23.352 E(NOE )=30.113 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1602.177 E(kin)=806.709 temperature=1006.083 | | Etotal =795.468 grad(E)=63.554 E(BOND)=241.927 E(ANGL)=389.800 | | E(IMPR)=96.531 E(VDW )=18.750 E(CDIH)=29.101 E(NOE )=19.359 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1593.054 E(kin)=769.862 temperature=960.130 | | Etotal =823.191 grad(E)=66.812 E(BOND)=270.332 E(ANGL)=391.623 | | E(IMPR)=92.146 E(VDW )=21.958 E(CDIH)=30.190 E(NOE )=16.942 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1567.153 E(kin)=817.440 temperature=1019.466 | | Etotal =749.713 grad(E)=66.743 E(BOND)=268.152 E(ANGL)=354.716 | | E(IMPR)=63.889 E(VDW )=24.006 E(CDIH)=24.191 E(NOE )=14.758 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1588.169 E(kin)=833.306 temperature=1039.253 | | Etotal =754.864 grad(E)=62.324 E(BOND)=238.406 E(ANGL)=377.281 | | E(IMPR)=76.587 E(VDW )=24.922 E(CDIH)=27.115 E(NOE )=10.553 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1624.764 E(kin)=750.244 temperature=935.663 | | Etotal =874.520 grad(E)=65.583 E(BOND)=272.403 E(ANGL)=410.592 | | E(IMPR)=97.580 E(VDW )=24.772 E(CDIH)=46.930 E(NOE )=22.243 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1628.153 E(kin)=799.273 temperature=996.809 | | Etotal =828.880 grad(E)=65.829 E(BOND)=287.954 E(ANGL)=396.653 | | E(IMPR)=63.398 E(VDW )=23.434 E(CDIH)=40.135 E(NOE )=17.307 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1602.036 E(kin)=791.062 temperature=986.569 | | Etotal =810.974 grad(E)=66.649 E(BOND)=267.647 E(ANGL)=379.518 | | E(IMPR)=87.355 E(VDW )=22.263 E(CDIH)=38.587 E(NOE )=15.604 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1641.225 E(kin)=781.009 temperature=974.032 | | Etotal =860.216 grad(E)=66.988 E(BOND)=281.441 E(ANGL)=436.548 | | E(IMPR)=78.386 E(VDW )=19.392 E(CDIH)=29.524 E(NOE )=14.925 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1615.622 E(kin)=807.635 temperature=1007.238 | | Etotal =807.986 grad(E)=67.737 E(BOND)=313.821 E(ANGL)=337.562 | | E(IMPR)=74.950 E(VDW )=18.710 E(CDIH)=33.522 E(NOE )=29.420 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1601.920 E(kin)=790.375 temperature=985.712 | | Etotal =811.544 grad(E)=65.322 E(BOND)=286.426 E(ANGL)=369.285 | | E(IMPR)=73.366 E(VDW )=20.663 E(CDIH)=30.150 E(NOE )=31.655 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1613.449 E(kin)=812.878 temperature=1013.776 | | Etotal =800.572 grad(E)=65.684 E(BOND)=259.563 E(ANGL)=379.544 | | E(IMPR)=78.499 E(VDW )=20.760 E(CDIH)=35.551 E(NOE )=26.654 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1608.745 E(kin)=785.776 temperature=979.976 | | Etotal =822.969 grad(E)=66.012 E(BOND)=260.565 E(ANGL)=396.200 | | E(IMPR)=97.387 E(VDW )=19.407 E(CDIH)=28.980 E(NOE )=20.430 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1607.140 E(kin)=767.786 temperature=957.540 | | Etotal =839.354 grad(E)=67.227 E(BOND)=272.775 E(ANGL)=404.054 | | E(IMPR)=94.005 E(VDW )=18.635 E(CDIH)=28.972 E(NOE )=20.912 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1615.158 E(kin)=840.985 temperature=1048.830 | | Etotal =774.173 grad(E)=64.105 E(BOND)=256.348 E(ANGL)=354.744 | | E(IMPR)=87.177 E(VDW )=17.106 E(CDIH)=29.658 E(NOE )=29.140 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1600.860 E(kin)=818.593 temperature=1020.904 | | Etotal =782.267 grad(E)=64.593 E(BOND)=261.948 E(ANGL)=369.453 | | E(IMPR)=78.259 E(VDW )=15.928 E(CDIH)=38.876 E(NOE )=17.803 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1621.192 E(kin)=779.546 temperature=972.207 | | Etotal =841.646 grad(E)=65.768 E(BOND)=282.528 E(ANGL)=410.013 | | E(IMPR)=77.067 E(VDW )=13.537 E(CDIH)=39.265 E(NOE )=19.235 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1572.708 E(kin)=783.794 temperature=977.504 | | Etotal =788.914 grad(E)=66.236 E(BOND)=273.877 E(ANGL)=369.314 | | E(IMPR)=67.805 E(VDW )=13.883 E(CDIH)=44.891 E(NOE )=19.143 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1619.656 E(kin)=763.893 temperature=952.685 | | Etotal =855.763 grad(E)=66.207 E(BOND)=272.553 E(ANGL)=411.375 | | E(IMPR)=97.804 E(VDW )=14.905 E(CDIH)=41.217 E(NOE )=17.909 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1608.653 E(kin)=797.186 temperature=994.207 | | Etotal =811.467 grad(E)=65.479 E(BOND)=264.924 E(ANGL)=394.320 | | E(IMPR)=74.029 E(VDW )=14.534 E(CDIH)=38.370 E(NOE )=25.290 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1629.227 E(kin)=820.297 temperature=1023.029 | | Etotal =808.930 grad(E)=65.752 E(BOND)=277.325 E(ANGL)=373.451 | | E(IMPR)=74.645 E(VDW )=16.567 E(CDIH)=33.693 E(NOE )=33.250 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1646.087 E(kin)=822.610 temperature=1025.913 | | Etotal =823.478 grad(E)=68.281 E(BOND)=276.391 E(ANGL)=383.300 | | E(IMPR)=87.670 E(VDW )=17.675 E(CDIH)=38.901 E(NOE )=19.541 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1618.971 E(kin)=817.603 temperature=1019.669 | | Etotal =801.368 grad(E)=65.572 E(BOND)=274.855 E(ANGL)=367.811 | | E(IMPR)=71.517 E(VDW )=18.986 E(CDIH)=44.210 E(NOE )=23.989 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1627.218 E(kin)=740.925 temperature=924.041 | | Etotal =886.293 grad(E)=71.015 E(BOND)=309.847 E(ANGL)=395.767 | | E(IMPR)=108.366 E(VDW )=18.783 E(CDIH)=30.431 E(NOE )=23.099 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1638.586 E(kin)=848.383 temperature=1058.056 | | Etotal =790.203 grad(E)=67.815 E(BOND)=272.289 E(ANGL)=363.590 | | E(IMPR)=83.179 E(VDW )=18.299 E(CDIH)=28.818 E(NOE )=24.028 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1606.994 E(kin)=834.068 temperature=1040.204 | | Etotal =772.925 grad(E)=64.382 E(BOND)=250.088 E(ANGL)=366.879 | | E(IMPR)=77.582 E(VDW )=18.419 E(CDIH)=34.075 E(NOE )=25.881 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1620.508 E(kin)=825.729 temperature=1029.804 | | Etotal =794.779 grad(E)=66.595 E(BOND)=265.010 E(ANGL)=380.655 | | E(IMPR)=67.948 E(VDW )=17.790 E(CDIH)=37.744 E(NOE )=25.632 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1613.673 E(kin)=784.390 temperature=978.247 | | Etotal =829.284 grad(E)=69.686 E(BOND)=265.450 E(ANGL)=403.821 | | E(IMPR)=84.464 E(VDW )=18.245 E(CDIH)=44.364 E(NOE )=12.940 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1616.242 E(kin)=810.649 temperature=1010.997 | | Etotal =805.593 grad(E)=65.944 E(BOND)=268.451 E(ANGL)=375.456 | | E(IMPR)=72.182 E(VDW )=17.952 E(CDIH)=50.742 E(NOE )=20.811 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1621.039 E(kin)=782.539 temperature=975.940 | | Etotal =838.500 grad(E)=67.079 E(BOND)=294.043 E(ANGL)=395.438 | | E(IMPR)=71.403 E(VDW )=18.109 E(CDIH)=35.955 E(NOE )=23.553 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1631.142 E(kin)=878.107 temperature=1095.126 | | Etotal =753.035 grad(E)=62.978 E(BOND)=242.997 E(ANGL)=341.514 | | E(IMPR)=87.780 E(VDW )=19.416 E(CDIH)=33.294 E(NOE )=28.035 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1617.973 E(kin)=791.709 temperature=987.375 | | Etotal =826.264 grad(E)=69.333 E(BOND)=279.999 E(ANGL)=394.590 | | E(IMPR)=86.606 E(VDW )=18.887 E(CDIH)=30.558 E(NOE )=15.623 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1565.880 E(kin)=794.772 temperature=991.195 | | Etotal =771.109 grad(E)=68.710 E(BOND)=271.655 E(ANGL)=361.518 | | E(IMPR)=83.307 E(VDW )=17.744 E(CDIH)=29.236 E(NOE )=7.649 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1607.233 E(kin)=822.668 temperature=1025.986 | | Etotal =784.565 grad(E)=67.754 E(BOND)=275.746 E(ANGL)=362.324 | | E(IMPR)=86.326 E(VDW )=16.881 E(CDIH)=28.012 E(NOE )=15.277 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1598.341 E(kin)=823.806 temperature=1027.406 | | Etotal =774.534 grad(E)=66.341 E(BOND)=251.751 E(ANGL)=372.351 | | E(IMPR)=86.889 E(VDW )=15.939 E(CDIH)=29.712 E(NOE )=17.891 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1622.061 E(kin)=812.009 temperature=1012.693 | | Etotal =810.051 grad(E)=68.852 E(BOND)=267.227 E(ANGL)=395.473 | | E(IMPR)=89.909 E(VDW )=16.656 E(CDIH)=28.401 E(NOE )=12.387 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1597.056 E(kin)=796.195 temperature=992.970 | | Etotal =800.862 grad(E)=69.855 E(BOND)=284.374 E(ANGL)=376.692 | | E(IMPR)=81.375 E(VDW )=18.080 E(CDIH)=26.223 E(NOE )=14.118 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1607.853 E(kin)=843.469 temperature=1051.928 | | Etotal =764.384 grad(E)=64.894 E(BOND)=261.347 E(ANGL)=348.585 | | E(IMPR)=93.377 E(VDW )=17.526 E(CDIH)=26.160 E(NOE )=17.390 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1630.680 E(kin)=790.917 temperature=986.388 | | Etotal =839.763 grad(E)=69.917 E(BOND)=296.716 E(ANGL)=371.264 | | E(IMPR)=90.693 E(VDW )=18.807 E(CDIH)=28.476 E(NOE )=33.807 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1619.075 E(kin)=838.786 temperature=1046.088 | | Etotal =780.288 grad(E)=66.980 E(BOND)=279.967 E(ANGL)=351.112 | | E(IMPR)=75.200 E(VDW )=16.623 E(CDIH)=35.959 E(NOE )=21.427 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1627.774 E(kin)=828.975 temperature=1033.852 | | Etotal =798.799 grad(E)=66.171 E(BOND)=272.692 E(ANGL)=367.718 | | E(IMPR)=88.760 E(VDW )=16.067 E(CDIH)=28.979 E(NOE )=24.583 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1617.060 E(kin)=777.866 temperature=970.112 | | Etotal =839.194 grad(E)=68.851 E(BOND)=279.281 E(ANGL)=409.896 | | E(IMPR)=89.928 E(VDW )=14.447 E(CDIH)=24.269 E(NOE )=21.372 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1628.237 E(kin)=784.844 temperature=978.815 | | Etotal =843.393 grad(E)=69.849 E(BOND)=284.784 E(ANGL)=403.175 | | E(IMPR)=81.466 E(VDW )=15.990 E(CDIH)=34.368 E(NOE )=23.610 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1618.144 E(kin)=792.212 temperature=988.003 | | Etotal =825.932 grad(E)=67.551 E(BOND)=273.086 E(ANGL)=406.971 | | E(IMPR)=78.558 E(VDW )=16.829 E(CDIH)=31.684 E(NOE )=18.804 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1620.515 E(kin)=796.119 temperature=992.876 | | Etotal =824.396 grad(E)=69.747 E(BOND)=288.382 E(ANGL)=388.807 | | E(IMPR)=84.704 E(VDW )=17.518 E(CDIH)=29.847 E(NOE )=15.138 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1622.247 E(kin)=818.975 temperature=1021.380 | | Etotal =803.272 grad(E)=66.245 E(BOND)=266.685 E(ANGL)=369.714 | | E(IMPR)=84.191 E(VDW )=19.062 E(CDIH)=31.801 E(NOE )=31.818 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1626.048 E(kin)=714.176 temperature=890.681 | | Etotal =911.872 grad(E)=73.668 E(BOND)=321.859 E(ANGL)=425.938 | | E(IMPR)=85.248 E(VDW )=20.121 E(CDIH)=35.660 E(NOE )=23.046 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1652.867 E(kin)=795.008 temperature=991.490 | | Etotal =857.859 grad(E)=71.268 E(BOND)=305.045 E(ANGL)=412.574 | | E(IMPR)=69.518 E(VDW )=21.340 E(CDIH)=30.033 E(NOE )=19.350 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1616.437 E(kin)=787.632 temperature=982.291 | | Etotal =828.804 grad(E)=66.421 E(BOND)=284.760 E(ANGL)=387.166 | | E(IMPR)=79.071 E(VDW )=23.529 E(CDIH)=35.084 E(NOE )=19.194 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1654.633 E(kin)=779.867 temperature=972.607 | | Etotal =874.766 grad(E)=70.834 E(BOND)=294.997 E(ANGL)=410.115 | | E(IMPR)=86.187 E(VDW )=24.717 E(CDIH)=40.533 E(NOE )=18.217 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1680.915 E(kin)=786.534 temperature=980.922 | | Etotal =894.381 grad(E)=70.673 E(BOND)=301.600 E(ANGL)=414.984 | | E(IMPR)=93.675 E(VDW )=25.003 E(CDIH)=30.790 E(NOE )=28.328 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1645.725 E(kin)=823.263 temperature=1026.728 | | Etotal =822.462 grad(E)=67.047 E(BOND)=236.720 E(ANGL)=428.346 | | E(IMPR)=81.495 E(VDW )=21.621 E(CDIH)=34.594 E(NOE )=19.685 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1622.122 E(kin)=818.298 temperature=1020.536 | | Etotal =803.824 grad(E)=67.477 E(BOND)=296.820 E(ANGL)=365.909 | | E(IMPR)=69.147 E(VDW )=18.261 E(CDIH)=32.809 E(NOE )=20.877 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1643.971 E(kin)=812.585 temperature=1013.412 | | Etotal =831.386 grad(E)=68.631 E(BOND)=273.119 E(ANGL)=391.191 | | E(IMPR)=90.408 E(VDW )=16.861 E(CDIH)=35.578 E(NOE )=24.229 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1633.509 E(kin)=803.788 temperature=1002.440 | | Etotal =829.721 grad(E)=69.475 E(BOND)=281.498 E(ANGL)=408.199 | | E(IMPR)=75.067 E(VDW )=18.365 E(CDIH)=28.661 E(NOE )=17.930 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1635.876 E(kin)=792.771 temperature=988.700 | | Etotal =843.105 grad(E)=69.784 E(BOND)=298.905 E(ANGL)=401.088 | | E(IMPR)=75.771 E(VDW )=17.904 E(CDIH)=25.153 E(NOE )=24.284 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1647.369 E(kin)=831.388 temperature=1036.861 | | Etotal =815.981 grad(E)=69.205 E(BOND)=271.788 E(ANGL)=383.157 | | E(IMPR)=95.141 E(VDW )=18.209 E(CDIH)=29.370 E(NOE )=18.317 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1641.307 E(kin)=835.552 temperature=1042.055 | | Etotal =805.754 grad(E)=68.451 E(BOND)=286.271 E(ANGL)=389.753 | | E(IMPR)=67.585 E(VDW )=17.191 E(CDIH)=33.044 E(NOE )=11.911 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1633.090 E(kin)=741.382 temperature=924.610 | | Etotal =891.708 grad(E)=72.088 E(BOND)=337.348 E(ANGL)=411.458 | | E(IMPR)=76.944 E(VDW )=16.489 E(CDIH)=24.811 E(NOE )=24.659 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1664.005 E(kin)=815.792 temperature=1017.411 | | Etotal =848.212 grad(E)=70.422 E(BOND)=315.652 E(ANGL)=391.012 | | E(IMPR)=69.671 E(VDW )=15.819 E(CDIH)=29.295 E(NOE )=26.764 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1642.157 E(kin)=805.846 temperature=1005.006 | | Etotal =836.311 grad(E)=66.749 E(BOND)=260.882 E(ANGL)=411.907 | | E(IMPR)=89.393 E(VDW )=16.209 E(CDIH)=33.079 E(NOE )=24.842 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1637.861 E(kin)=788.598 temperature=983.496 | | Etotal =849.263 grad(E)=71.143 E(BOND)=280.633 E(ANGL)=422.581 | | E(IMPR)=81.835 E(VDW )=15.984 E(CDIH)=29.079 E(NOE )=19.150 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1632.771 E(kin)=829.764 temperature=1034.836 | | Etotal =803.008 grad(E)=67.334 E(BOND)=296.788 E(ANGL)=365.348 | | E(IMPR)=71.946 E(VDW )=17.084 E(CDIH)=29.726 E(NOE )=22.115 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1629.679 E(kin)=773.558 temperature=964.738 | | Etotal =856.121 grad(E)=70.598 E(BOND)=297.024 E(ANGL)=399.644 | | E(IMPR)=82.524 E(VDW )=16.066 E(CDIH)=38.544 E(NOE )=22.319 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1635.530 E(kin)=845.689 temperature=1054.697 | | Etotal =789.841 grad(E)=66.931 E(BOND)=265.204 E(ANGL)=378.823 | | E(IMPR)=74.988 E(VDW )=14.496 E(CDIH)=45.534 E(NOE )=10.796 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1605.263 E(kin)=828.238 temperature=1032.932 | | Etotal =777.025 grad(E)=64.065 E(BOND)=281.573 E(ANGL)=338.424 | | E(IMPR)=93.166 E(VDW )=13.486 E(CDIH)=33.307 E(NOE )=17.069 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1601.104 E(kin)=818.921 temperature=1021.313 | | Etotal =782.183 grad(E)=68.028 E(BOND)=276.488 E(ANGL)=353.242 | | E(IMPR)=73.632 E(VDW )=14.224 E(CDIH)=30.869 E(NOE )=33.729 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1620.241 E(kin)=829.651 temperature=1034.695 | | Etotal =790.590 grad(E)=66.702 E(BOND)=261.641 E(ANGL)=374.791 | | E(IMPR)=95.341 E(VDW )=13.750 E(CDIH)=21.927 E(NOE )=23.141 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1623.180 E(kin)=793.433 temperature=989.525 | | Etotal =829.748 grad(E)=70.114 E(BOND)=297.153 E(ANGL)=367.178 | | E(IMPR)=117.060 E(VDW )=15.013 E(CDIH)=25.294 E(NOE )=8.050 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1615.699 E(kin)=773.026 temperature=964.075 | | Etotal =842.673 grad(E)=70.085 E(BOND)=339.750 E(ANGL)=348.419 | | E(IMPR)=92.445 E(VDW )=17.496 E(CDIH)=28.926 E(NOE )=15.636 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1617.228 E(kin)=777.035 temperature=969.075 | | Etotal =840.193 grad(E)=70.900 E(BOND)=272.743 E(ANGL)=414.681 | | E(IMPR)=71.987 E(VDW )=17.911 E(CDIH)=36.128 E(NOE )=26.743 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1642.050 E(kin)=836.467 temperature=1043.196 | | Etotal =805.583 grad(E)=69.043 E(BOND)=274.350 E(ANGL)=389.723 | | E(IMPR)=69.611 E(VDW )=19.144 E(CDIH)=32.205 E(NOE )=20.550 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1640.871 E(kin)=822.248 temperature=1025.462 | | Etotal =818.623 grad(E)=67.463 E(BOND)=267.616 E(ANGL)=388.305 | | E(IMPR)=76.586 E(VDW )=19.424 E(CDIH)=47.039 E(NOE )=19.653 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1632.693 E(kin)=787.215 temperature=981.771 | | Etotal =845.478 grad(E)=70.391 E(BOND)=313.125 E(ANGL)=397.678 | | E(IMPR)=57.643 E(VDW )=17.819 E(CDIH)=38.752 E(NOE )=20.460 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1616.162 E(kin)=845.035 temperature=1053.881 | | Etotal =771.128 grad(E)=69.006 E(BOND)=278.876 E(ANGL)=346.757 | | E(IMPR)=83.059 E(VDW )=16.557 E(CDIH)=30.513 E(NOE )=15.367 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1626.499 E(kin)=769.841 temperature=960.104 | | Etotal =856.658 grad(E)=71.840 E(BOND)=286.497 E(ANGL)=417.075 | | E(IMPR)=95.456 E(VDW )=17.369 E(CDIH)=24.733 E(NOE )=15.528 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1608.427 E(kin)=805.248 temperature=1004.261 | | Etotal =803.179 grad(E)=67.396 E(BOND)=273.748 E(ANGL)=378.460 | | E(IMPR)=77.274 E(VDW )=16.500 E(CDIH)=47.010 E(NOE )=10.188 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1633.535 E(kin)=800.689 temperature=998.575 | | Etotal =832.846 grad(E)=69.915 E(BOND)=241.518 E(ANGL)=412.380 | | E(IMPR)=89.708 E(VDW )=18.052 E(CDIH)=49.664 E(NOE )=21.524 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1680.019 E(kin)=812.209 temperature=1012.943 | | Etotal =867.810 grad(E)=68.498 E(BOND)=271.945 E(ANGL)=427.904 | | E(IMPR)=99.897 E(VDW )=18.054 E(CDIH)=40.680 E(NOE )=9.330 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1617.739 E(kin)=762.245 temperature=950.630 | | Etotal =855.494 grad(E)=70.550 E(BOND)=312.503 E(ANGL)=402.052 | | E(IMPR)=74.335 E(VDW )=19.295 E(CDIH)=30.604 E(NOE )=16.705 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1646.959 E(kin)=759.800 temperature=947.580 | | Etotal =887.159 grad(E)=70.837 E(BOND)=301.751 E(ANGL)=423.052 | | E(IMPR)=90.946 E(VDW )=19.526 E(CDIH)=23.467 E(NOE )=28.419 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1649.414 E(kin)=839.042 temperature=1046.407 | | Etotal =810.372 grad(E)=68.632 E(BOND)=279.252 E(ANGL)=387.995 | | E(IMPR)=85.325 E(VDW )=18.201 E(CDIH)=27.988 E(NOE )=11.612 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1645.257 E(kin)=833.275 temperature=1039.215 | | Etotal =811.982 grad(E)=68.444 E(BOND)=241.687 E(ANGL)=415.991 | | E(IMPR)=86.723 E(VDW )=18.791 E(CDIH)=35.889 E(NOE )=12.900 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1644.122 E(kin)=812.991 temperature=1013.917 | | Etotal =831.131 grad(E)=69.082 E(BOND)=270.065 E(ANGL)=383.661 | | E(IMPR)=94.070 E(VDW )=20.000 E(CDIH)=45.889 E(NOE )=17.446 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1650.329 E(kin)=808.543 temperature=1008.370 | | Etotal =841.786 grad(E)=70.605 E(BOND)=344.693 E(ANGL)=337.727 | | E(IMPR)=81.076 E(VDW )=21.610 E(CDIH)=42.681 E(NOE )=13.999 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1659.215 E(kin)=761.131 temperature=949.240 | | Etotal =898.084 grad(E)=71.696 E(BOND)=290.754 E(ANGL)=415.102 | | E(IMPR)=95.635 E(VDW )=20.969 E(CDIH)=53.738 E(NOE )=21.887 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1676.638 E(kin)=822.585 temperature=1025.883 | | Etotal =854.053 grad(E)=71.130 E(BOND)=289.148 E(ANGL)=406.305 | | E(IMPR)=74.566 E(VDW )=20.944 E(CDIH)=45.529 E(NOE )=17.562 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1652.575 E(kin)=764.254 temperature=953.135 | | Etotal =888.321 grad(E)=71.989 E(BOND)=330.888 E(ANGL)=389.509 | | E(IMPR)=83.700 E(VDW )=18.919 E(CDIH)=49.371 E(NOE )=15.933 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1667.896 E(kin)=740.354 temperature=923.328 | | Etotal =927.542 grad(E)=75.554 E(BOND)=320.642 E(ANGL)=419.997 | | E(IMPR)=90.605 E(VDW )=17.531 E(CDIH)=55.343 E(NOE )=23.424 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1676.837 E(kin)=783.365 temperature=976.970 | | Etotal =893.471 grad(E)=72.653 E(BOND)=300.084 E(ANGL)=411.886 | | E(IMPR)=89.194 E(VDW )=17.135 E(CDIH)=48.266 E(NOE )=26.906 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1630.930 E(kin)=803.963 temperature=1002.658 | | Etotal =826.968 grad(E)=70.385 E(BOND)=304.119 E(ANGL)=370.555 | | E(IMPR)=85.221 E(VDW )=16.085 E(CDIH)=36.819 E(NOE )=14.169 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1647.372 E(kin)=789.743 temperature=984.924 | | Etotal =857.629 grad(E)=73.104 E(BOND)=303.287 E(ANGL)=409.947 | | E(IMPR)=80.019 E(VDW )=17.260 E(CDIH)=30.554 E(NOE )=16.561 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1635.635 E(kin)=784.575 temperature=978.478 | | Etotal =851.060 grad(E)=72.815 E(BOND)=313.801 E(ANGL)=377.852 | | E(IMPR)=80.916 E(VDW )=17.000 E(CDIH)=37.169 E(NOE )=24.322 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1628.620 E(kin)=812.005 temperature=1012.688 | | Etotal =816.615 grad(E)=69.163 E(BOND)=314.038 E(ANGL)=337.390 | | E(IMPR)=81.829 E(VDW )=17.013 E(CDIH)=45.583 E(NOE )=20.764 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1647.225 E(kin)=793.622 temperature=989.762 | | Etotal =853.603 grad(E)=71.883 E(BOND)=321.828 E(ANGL)=388.660 | | E(IMPR)=66.830 E(VDW )=18.290 E(CDIH)=46.204 E(NOE )=11.791 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1622.783 E(kin)=834.173 temperature=1040.335 | | Etotal =788.609 grad(E)=68.032 E(BOND)=273.023 E(ANGL)=371.821 | | E(IMPR)=69.950 E(VDW )=20.139 E(CDIH)=35.855 E(NOE )=17.822 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1614.589 E(kin)=790.132 temperature=985.410 | | Etotal =824.456 grad(E)=71.562 E(BOND)=305.430 E(ANGL)=388.263 | | E(IMPR)=60.917 E(VDW )=20.628 E(CDIH)=35.187 E(NOE )=14.031 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1685.486 E(kin)=781.927 temperature=975.177 | | Etotal =903.558 grad(E)=70.755 E(BOND)=331.276 E(ANGL)=389.846 | | E(IMPR)=105.212 E(VDW )=19.835 E(CDIH)=33.861 E(NOE )=23.529 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1664.146 E(kin)=762.697 temperature=951.193 | | Etotal =901.449 grad(E)=72.454 E(BOND)=353.019 E(ANGL)=370.007 | | E(IMPR)=96.720 E(VDW )=19.221 E(CDIH)=36.320 E(NOE )=26.162 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1647.898 E(kin)=829.348 temperature=1034.317 | | Etotal =818.550 grad(E)=68.554 E(BOND)=288.060 E(ANGL)=373.424 | | E(IMPR)=85.575 E(VDW )=19.186 E(CDIH)=33.089 E(NOE )=19.215 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3147.011 E(kin)=787.296 temperature=981.872 | | Etotal =2359.715 grad(E)=177.155 E(BOND)=280.796 E(ANGL)=1036.799 | | E(IMPR)=954.514 E(VDW )=19.724 E(CDIH)=34.188 E(NOE )=33.694 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1888.439 E(kin)=875.766 temperature=1092.207 | | Etotal =1012.672 grad(E)=111.385 E(BOND)=292.351 E(ANGL)=432.248 | | E(IMPR)=197.143 E(VDW )=18.132 E(CDIH)=44.472 E(NOE )=28.326 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1765.994 E(kin)=768.418 temperature=958.329 | | Etotal =997.576 grad(E)=113.353 E(BOND)=345.760 E(ANGL)=389.689 | | E(IMPR)=174.341 E(VDW )=17.119 E(CDIH)=40.832 E(NOE )=29.835 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1734.769 E(kin)=868.753 temperature=1083.461 | | Etotal =866.016 grad(E)=101.813 E(BOND)=242.217 E(ANGL)=408.156 | | E(IMPR)=137.315 E(VDW )=16.686 E(CDIH)=38.747 E(NOE )=22.894 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1748.188 E(kin)=789.473 temperature=984.587 | | Etotal =958.715 grad(E)=103.712 E(BOND)=256.734 E(ANGL)=500.025 | | E(IMPR)=135.249 E(VDW )=15.021 E(CDIH)=34.468 E(NOE )=17.219 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1762.383 E(kin)=798.567 temperature=995.929 | | Etotal =963.816 grad(E)=108.738 E(BOND)=286.197 E(ANGL)=411.241 | | E(IMPR)=183.456 E(VDW )=14.589 E(CDIH)=44.911 E(NOE )=23.421 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1728.673 E(kin)=785.478 temperature=979.605 | | Etotal =943.195 grad(E)=106.291 E(BOND)=270.525 E(ANGL)=448.754 | | E(IMPR)=151.797 E(VDW )=13.578 E(CDIH)=38.539 E(NOE )=20.002 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1705.883 E(kin)=829.813 temperature=1034.897 | | Etotal =876.070 grad(E)=102.658 E(BOND)=291.854 E(ANGL)=378.328 | | E(IMPR)=141.635 E(VDW )=13.692 E(CDIH)=37.643 E(NOE )=12.919 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1721.942 E(kin)=810.343 temperature=1010.614 | | Etotal =911.600 grad(E)=101.074 E(BOND)=272.381 E(ANGL)=400.246 | | E(IMPR)=160.257 E(VDW )=14.904 E(CDIH)=37.849 E(NOE )=25.963 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1743.425 E(kin)=776.483 temperature=968.387 | | Etotal =966.942 grad(E)=108.471 E(BOND)=321.137 E(ANGL)=436.132 | | E(IMPR)=136.536 E(VDW )=15.085 E(CDIH)=34.313 E(NOE )=23.740 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1762.518 E(kin)=799.908 temperature=997.601 | | Etotal =962.610 grad(E)=107.245 E(BOND)=329.814 E(ANGL)=436.524 | | E(IMPR)=119.185 E(VDW )=15.012 E(CDIH)=40.211 E(NOE )=21.864 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1730.313 E(kin)=864.320 temperature=1077.933 | | Etotal =865.993 grad(E)=100.093 E(BOND)=256.240 E(ANGL)=388.938 | | E(IMPR)=134.909 E(VDW )=14.822 E(CDIH)=49.650 E(NOE )=21.433 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1742.150 E(kin)=804.815 temperature=1003.721 | | Etotal =937.335 grad(E)=101.101 E(BOND)=330.838 E(ANGL)=401.146 | | E(IMPR)=120.828 E(VDW )=14.861 E(CDIH)=46.940 E(NOE )=22.721 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1720.328 E(kin)=828.616 temperature=1033.404 | | Etotal =891.712 grad(E)=98.779 E(BOND)=286.165 E(ANGL)=397.324 | | E(IMPR)=131.830 E(VDW )=16.640 E(CDIH)=38.842 E(NOE )=20.912 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1719.392 E(kin)=815.716 temperature=1017.316 | | Etotal =903.676 grad(E)=100.389 E(BOND)=266.073 E(ANGL)=438.131 | | E(IMPR)=121.984 E(VDW )=18.667 E(CDIH)=46.670 E(NOE )=12.150 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1751.184 E(kin)=803.353 temperature=1001.897 | | Etotal =947.832 grad(E)=104.954 E(BOND)=287.006 E(ANGL)=437.448 | | E(IMPR)=136.792 E(VDW )=20.370 E(CDIH)=48.864 E(NOE )=17.352 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1765.277 E(kin)=782.657 temperature=976.087 | | Etotal =982.620 grad(E)=102.534 E(BOND)=339.793 E(ANGL)=419.228 | | E(IMPR)=137.682 E(VDW )=20.378 E(CDIH)=51.425 E(NOE )=14.114 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1753.375 E(kin)=826.612 temperature=1030.905 | | Etotal =926.763 grad(E)=101.378 E(BOND)=305.649 E(ANGL)=414.373 | | E(IMPR)=119.859 E(VDW )=21.223 E(CDIH)=40.800 E(NOE )=24.860 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1723.183 E(kin)=793.538 temperature=989.657 | | Etotal =929.645 grad(E)=100.234 E(BOND)=321.921 E(ANGL)=413.544 | | E(IMPR)=123.749 E(VDW )=20.040 E(CDIH)=38.358 E(NOE )=12.033 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1745.972 E(kin)=798.624 temperature=995.999 | | Etotal =947.348 grad(E)=103.638 E(BOND)=282.843 E(ANGL)=454.041 | | E(IMPR)=125.426 E(VDW )=18.628 E(CDIH)=44.620 E(NOE )=21.790 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1749.707 E(kin)=823.491 temperature=1027.013 | | Etotal =926.215 grad(E)=101.421 E(BOND)=283.511 E(ANGL)=438.054 | | E(IMPR)=124.243 E(VDW )=18.062 E(CDIH)=49.124 E(NOE )=13.221 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1760.811 E(kin)=754.520 temperature=940.996 | | Etotal =1006.291 grad(E)=107.873 E(BOND)=345.107 E(ANGL)=470.102 | | E(IMPR)=118.961 E(VDW )=17.734 E(CDIH)=42.762 E(NOE )=11.626 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1721.348 E(kin)=776.714 temperature=968.675 | | Etotal =944.634 grad(E)=102.531 E(BOND)=324.947 E(ANGL)=435.887 | | E(IMPR)=107.261 E(VDW )=19.222 E(CDIH)=39.997 E(NOE )=17.320 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1732.157 E(kin)=805.659 temperature=1004.773 | | Etotal =926.498 grad(E)=103.303 E(BOND)=327.188 E(ANGL)=406.063 | | E(IMPR)=110.374 E(VDW )=21.371 E(CDIH)=37.929 E(NOE )=23.573 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1725.741 E(kin)=789.723 temperature=984.899 | | Etotal =936.018 grad(E)=99.968 E(BOND)=312.716 E(ANGL)=423.699 | | E(IMPR)=113.619 E(VDW )=23.290 E(CDIH)=33.274 E(NOE )=29.419 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1743.778 E(kin)=765.333 temperature=954.481 | | Etotal =978.445 grad(E)=105.307 E(BOND)=371.650 E(ANGL)=408.535 | | E(IMPR)=110.230 E(VDW )=24.651 E(CDIH)=37.718 E(NOE )=25.661 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1733.454 E(kin)=794.681 temperature=991.082 | | Etotal =938.773 grad(E)=103.263 E(BOND)=335.238 E(ANGL)=379.689 | | E(IMPR)=141.220 E(VDW )=23.324 E(CDIH)=33.576 E(NOE )=25.726 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1721.861 E(kin)=827.993 temperature=1032.626 | | Etotal =893.869 grad(E)=98.293 E(BOND)=338.116 E(ANGL)=381.108 | | E(IMPR)=99.724 E(VDW )=23.900 E(CDIH)=35.855 E(NOE )=15.165 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1727.583 E(kin)=801.145 temperature=999.144 | | Etotal =926.438 grad(E)=101.068 E(BOND)=294.739 E(ANGL)=402.065 | | E(IMPR)=144.740 E(VDW )=23.208 E(CDIH)=38.323 E(NOE )=23.361 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1720.923 E(kin)=792.660 temperature=988.561 | | Etotal =928.263 grad(E)=105.224 E(BOND)=284.705 E(ANGL)=447.932 | | E(IMPR)=130.502 E(VDW )=21.622 E(CDIH)=27.953 E(NOE )=15.550 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1692.874 E(kin)=826.333 temperature=1030.557 | | Etotal =866.540 grad(E)=96.569 E(BOND)=297.220 E(ANGL)=405.621 | | E(IMPR)=98.633 E(VDW )=18.310 E(CDIH)=29.248 E(NOE )=17.508 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1727.197 E(kin)=816.411 temperature=1018.183 | | Etotal =910.786 grad(E)=103.022 E(BOND)=319.247 E(ANGL)=401.980 | | E(IMPR)=117.557 E(VDW )=16.431 E(CDIH)=32.341 E(NOE )=23.230 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1747.432 E(kin)=790.514 temperature=985.885 | | Etotal =956.918 grad(E)=102.075 E(BOND)=315.136 E(ANGL)=446.415 | | E(IMPR)=119.623 E(VDW )=16.177 E(CDIH)=29.678 E(NOE )=29.889 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1750.112 E(kin)=783.397 temperature=977.009 | | Etotal =966.715 grad(E)=105.392 E(BOND)=320.384 E(ANGL)=449.798 | | E(IMPR)=125.555 E(VDW )=16.451 E(CDIH)=30.422 E(NOE )=24.104 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1747.846 E(kin)=759.032 temperature=946.623 | | Etotal =988.814 grad(E)=109.395 E(BOND)=337.692 E(ANGL)=461.794 | | E(IMPR)=115.164 E(VDW )=17.920 E(CDIH)=29.282 E(NOE )=26.962 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1753.414 E(kin)=816.513 temperature=1018.309 | | Etotal =936.901 grad(E)=104.415 E(BOND)=310.385 E(ANGL)=452.805 | | E(IMPR)=96.297 E(VDW )=18.902 E(CDIH)=30.975 E(NOE )=27.538 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1737.551 E(kin)=793.457 temperature=989.556 | | Etotal =944.094 grad(E)=107.360 E(BOND)=286.279 E(ANGL)=475.707 | | E(IMPR)=109.663 E(VDW )=19.585 E(CDIH)=28.160 E(NOE )=24.699 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1726.072 E(kin)=811.703 temperature=1012.312 | | Etotal =914.369 grad(E)=103.109 E(BOND)=268.512 E(ANGL)=453.122 | | E(IMPR)=117.360 E(VDW )=20.191 E(CDIH)=31.773 E(NOE )=23.412 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1724.948 E(kin)=811.516 temperature=1012.078 | | Etotal =913.432 grad(E)=99.846 E(BOND)=290.224 E(ANGL)=423.955 | | E(IMPR)=112.994 E(VDW )=19.827 E(CDIH)=39.634 E(NOE )=26.799 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1720.720 E(kin)=843.263 temperature=1051.671 | | Etotal =877.457 grad(E)=98.457 E(BOND)=284.571 E(ANGL)=417.679 | | E(IMPR)=99.786 E(VDW )=19.307 E(CDIH)=36.698 E(NOE )=19.416 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1721.370 E(kin)=803.467 temperature=1002.040 | | Etotal =917.903 grad(E)=100.800 E(BOND)=275.442 E(ANGL)=443.222 | | E(IMPR)=125.589 E(VDW )=19.008 E(CDIH)=42.225 E(NOE )=12.417 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1732.868 E(kin)=784.119 temperature=977.910 | | Etotal =948.749 grad(E)=108.687 E(BOND)=300.458 E(ANGL)=440.336 | | E(IMPR)=129.968 E(VDW )=19.634 E(CDIH)=38.649 E(NOE )=19.703 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1721.426 E(kin)=837.311 temperature=1044.248 | | Etotal =884.116 grad(E)=101.242 E(BOND)=284.682 E(ANGL)=392.248 | | E(IMPR)=143.285 E(VDW )=20.138 E(CDIH)=29.136 E(NOE )=14.628 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1724.434 E(kin)=807.992 temperature=1007.682 | | Etotal =916.442 grad(E)=103.627 E(BOND)=266.379 E(ANGL)=459.027 | | E(IMPR)=117.678 E(VDW )=19.121 E(CDIH)=28.555 E(NOE )=25.682 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1729.340 E(kin)=880.372 temperature=1097.952 | | Etotal =848.968 grad(E)=98.319 E(BOND)=224.759 E(ANGL)=425.871 | | E(IMPR)=117.868 E(VDW )=21.736 E(CDIH)=34.227 E(NOE )=24.508 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1726.081 E(kin)=849.950 temperature=1060.011 | | Etotal =876.131 grad(E)=98.135 E(BOND)=273.477 E(ANGL)=410.896 | | E(IMPR)=110.216 E(VDW )=19.883 E(CDIH)=34.446 E(NOE )=27.213 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1698.097 E(kin)=829.400 temperature=1034.382 | | Etotal =868.697 grad(E)=101.440 E(BOND)=297.528 E(ANGL)=415.208 | | E(IMPR)=97.206 E(VDW )=17.781 E(CDIH)=27.437 E(NOE )=13.539 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1696.543 E(kin)=832.391 temperature=1038.112 | | Etotal =864.151 grad(E)=102.983 E(BOND)=301.542 E(ANGL)=390.212 | | E(IMPR)=113.067 E(VDW )=14.780 E(CDIH)=29.473 E(NOE )=15.078 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1717.059 E(kin)=764.023 temperature=952.848 | | Etotal =953.035 grad(E)=107.125 E(BOND)=317.254 E(ANGL)=451.428 | | E(IMPR)=125.196 E(VDW )=13.841 E(CDIH)=28.158 E(NOE )=17.157 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1705.763 E(kin)=793.324 temperature=989.390 | | Etotal =912.439 grad(E)=103.927 E(BOND)=303.483 E(ANGL)=425.300 | | E(IMPR)=121.942 E(VDW )=13.599 E(CDIH)=30.447 E(NOE )=17.667 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1721.457 E(kin)=827.977 temperature=1032.607 | | Etotal =893.480 grad(E)=104.654 E(BOND)=272.994 E(ANGL)=453.241 | | E(IMPR)=101.607 E(VDW )=13.564 E(CDIH)=29.168 E(NOE )=22.905 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1711.799 E(kin)=762.025 temperature=950.355 | | Etotal =949.774 grad(E)=107.473 E(BOND)=290.128 E(ANGL)=492.143 | | E(IMPR)=105.605 E(VDW )=14.868 E(CDIH)=31.661 E(NOE )=15.369 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1719.770 E(kin)=817.401 temperature=1019.417 | | Etotal =902.369 grad(E)=100.493 E(BOND)=313.020 E(ANGL)=403.651 | | E(IMPR)=116.326 E(VDW )=14.510 E(CDIH)=36.262 E(NOE )=18.601 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1738.180 E(kin)=781.749 temperature=974.954 | | Etotal =956.430 grad(E)=110.033 E(BOND)=338.664 E(ANGL)=409.626 | | E(IMPR)=135.736 E(VDW )=14.553 E(CDIH)=38.472 E(NOE )=19.379 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1748.414 E(kin)=753.605 temperature=939.854 | | Etotal =994.809 grad(E)=109.904 E(BOND)=310.564 E(ANGL)=483.395 | | E(IMPR)=130.688 E(VDW )=15.508 E(CDIH)=42.326 E(NOE )=12.328 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1749.131 E(kin)=805.889 temperature=1005.060 | | Etotal =943.242 grad(E)=111.605 E(BOND)=336.287 E(ANGL)=423.071 | | E(IMPR)=105.194 E(VDW )=16.193 E(CDIH)=32.721 E(NOE )=29.777 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1728.881 E(kin)=822.238 temperature=1025.450 | | Etotal =906.642 grad(E)=104.704 E(BOND)=315.476 E(ANGL)=410.425 | | E(IMPR)=109.994 E(VDW )=16.354 E(CDIH)=30.015 E(NOE )=24.379 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1748.188 E(kin)=843.635 temperature=1052.135 | | Etotal =904.552 grad(E)=104.741 E(BOND)=344.632 E(ANGL)=384.027 | | E(IMPR)=105.442 E(VDW )=15.683 E(CDIH)=26.813 E(NOE )=27.956 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1723.522 E(kin)=797.485 temperature=994.579 | | Etotal =926.038 grad(E)=105.199 E(BOND)=290.238 E(ANGL)=485.519 | | E(IMPR)=91.485 E(VDW )=15.611 E(CDIH)=23.358 E(NOE )=19.826 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1732.248 E(kin)=815.885 temperature=1017.526 | | Etotal =916.363 grad(E)=109.392 E(BOND)=311.772 E(ANGL)=441.735 | | E(IMPR)=103.459 E(VDW )=14.123 E(CDIH)=23.200 E(NOE )=22.074 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1716.644 E(kin)=793.920 temperature=990.133 | | Etotal =922.725 grad(E)=107.866 E(BOND)=339.639 E(ANGL)=429.052 | | E(IMPR)=93.282 E(VDW )=13.709 E(CDIH)=30.255 E(NOE )=16.788 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1729.145 E(kin)=781.057 temperature=974.091 | | Etotal =948.088 grad(E)=110.164 E(BOND)=316.779 E(ANGL)=446.075 | | E(IMPR)=111.411 E(VDW )=14.793 E(CDIH)=33.662 E(NOE )=25.368 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1720.866 E(kin)=847.057 temperature=1056.403 | | Etotal =873.809 grad(E)=103.564 E(BOND)=288.658 E(ANGL)=400.160 | | E(IMPR)=110.602 E(VDW )=16.135 E(CDIH)=32.052 E(NOE )=26.201 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1717.946 E(kin)=811.039 temperature=1011.482 | | Etotal =906.908 grad(E)=103.625 E(BOND)=320.248 E(ANGL)=403.078 | | E(IMPR)=118.314 E(VDW )=16.230 E(CDIH)=27.056 E(NOE )=21.980 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1705.903 E(kin)=801.002 temperature=998.965 | | Etotal =904.901 grad(E)=107.067 E(BOND)=309.432 E(ANGL)=420.034 | | E(IMPR)=120.039 E(VDW )=16.495 E(CDIH)=22.964 E(NOE )=15.936 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1724.521 E(kin)=824.781 temperature=1028.621 | | Etotal =899.740 grad(E)=104.026 E(BOND)=278.358 E(ANGL)=446.431 | | E(IMPR)=113.275 E(VDW )=15.576 E(CDIH)=28.085 E(NOE )=18.015 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1720.250 E(kin)=837.578 temperature=1044.581 | | Etotal =882.672 grad(E)=102.786 E(BOND)=300.648 E(ANGL)=399.829 | | E(IMPR)=113.486 E(VDW )=16.750 E(CDIH)=30.308 E(NOE )=21.651 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1710.193 E(kin)=783.249 temperature=976.825 | | Etotal =926.944 grad(E)=105.280 E(BOND)=341.664 E(ANGL)=433.842 | | E(IMPR)=89.147 E(VDW )=19.290 E(CDIH)=28.176 E(NOE )=14.825 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1719.411 E(kin)=764.477 temperature=953.413 | | Etotal =954.934 grad(E)=108.955 E(BOND)=352.855 E(ANGL)=410.221 | | E(IMPR)=117.224 E(VDW )=20.374 E(CDIH)=32.818 E(NOE )=21.444 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1725.354 E(kin)=780.211 temperature=973.035 | | Etotal =945.144 grad(E)=105.142 E(BOND)=308.281 E(ANGL)=434.874 | | E(IMPR)=131.063 E(VDW )=20.137 E(CDIH)=29.448 E(NOE )=21.342 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1732.270 E(kin)=836.175 temperature=1042.831 | | Etotal =896.095 grad(E)=102.286 E(BOND)=320.393 E(ANGL)=400.553 | | E(IMPR)=101.805 E(VDW )=20.322 E(CDIH)=29.971 E(NOE )=23.052 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1753.542 E(kin)=732.306 temperature=913.292 | | Etotal =1021.236 grad(E)=113.912 E(BOND)=335.149 E(ANGL)=514.243 | | E(IMPR)=102.924 E(VDW )=19.402 E(CDIH)=29.884 E(NOE )=19.634 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1714.753 E(kin)=811.851 temperature=1012.495 | | Etotal =902.902 grad(E)=103.189 E(BOND)=298.894 E(ANGL)=455.219 | | E(IMPR)=80.715 E(VDW )=17.340 E(CDIH)=27.520 E(NOE )=23.214 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1712.451 E(kin)=799.951 temperature=997.655 | | Etotal =912.500 grad(E)=102.993 E(BOND)=283.648 E(ANGL)=457.762 | | E(IMPR)=109.498 E(VDW )=17.819 E(CDIH)=26.021 E(NOE )=17.752 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1715.126 E(kin)=829.416 temperature=1034.401 | | Etotal =885.711 grad(E)=102.934 E(BOND)=315.453 E(ANGL)=402.118 | | E(IMPR)=106.415 E(VDW )=17.466 E(CDIH)=24.076 E(NOE )=20.182 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1748.081 E(kin)=798.389 temperature=995.706 | | Etotal =949.692 grad(E)=110.266 E(BOND)=305.318 E(ANGL)=472.207 | | E(IMPR)=106.601 E(VDW )=16.943 E(CDIH)=27.934 E(NOE )=20.688 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1742.898 E(kin)=811.109 temperature=1011.570 | | Etotal =931.789 grad(E)=104.889 E(BOND)=317.575 E(ANGL)=435.400 | | E(IMPR)=112.502 E(VDW )=17.269 E(CDIH)=25.738 E(NOE )=23.306 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1711.058 E(kin)=789.218 temperature=984.269 | | Etotal =921.840 grad(E)=101.678 E(BOND)=335.516 E(ANGL)=401.600 | | E(IMPR)=103.066 E(VDW )=15.144 E(CDIH)=28.416 E(NOE )=38.098 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1714.623 E(kin)=771.192 temperature=961.789 | | Etotal =943.431 grad(E)=103.899 E(BOND)=288.126 E(ANGL)=458.506 | | E(IMPR)=133.123 E(VDW )=13.428 E(CDIH)=26.066 E(NOE )=24.181 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1700.618 E(kin)=798.894 temperature=996.336 | | Etotal =901.724 grad(E)=103.847 E(BOND)=346.844 E(ANGL)=392.678 | | E(IMPR)=100.347 E(VDW )=13.404 E(CDIH)=27.109 E(NOE )=21.342 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1715.612 E(kin)=785.166 temperature=979.216 | | Etotal =930.446 grad(E)=107.801 E(BOND)=316.744 E(ANGL)=447.942 | | E(IMPR)=95.913 E(VDW )=14.948 E(CDIH)=26.524 E(NOE )=28.375 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1717.838 E(kin)=822.071 temperature=1025.241 | | Etotal =895.768 grad(E)=102.632 E(BOND)=278.481 E(ANGL)=441.415 | | E(IMPR)=100.285 E(VDW )=15.139 E(CDIH)=31.859 E(NOE )=28.588 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1721.431 E(kin)=828.724 temperature=1033.539 | | Etotal =892.708 grad(E)=100.855 E(BOND)=273.336 E(ANGL)=425.482 | | E(IMPR)=122.833 E(VDW )=15.061 E(CDIH)=36.393 E(NOE )=19.603 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1719.972 E(kin)=780.788 temperature=973.755 | | Etotal =939.184 grad(E)=102.010 E(BOND)=314.328 E(ANGL)=436.941 | | E(IMPR)=111.779 E(VDW )=15.871 E(CDIH)=36.821 E(NOE )=23.445 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1719.283 E(kin)=765.045 temperature=954.122 | | Etotal =954.237 grad(E)=109.459 E(BOND)=309.757 E(ANGL)=413.970 | | E(IMPR)=159.986 E(VDW )=16.034 E(CDIH)=31.992 E(NOE )=22.498 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1750.352 E(kin)=806.969 temperature=1006.408 | | Etotal =943.383 grad(E)=111.020 E(BOND)=304.035 E(ANGL)=432.686 | | E(IMPR)=122.131 E(VDW )=15.824 E(CDIH)=32.303 E(NOE )=36.404 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1764.582 E(kin)=805.802 temperature=1004.951 | | Etotal =958.780 grad(E)=108.601 E(BOND)=303.386 E(ANGL)=444.626 | | E(IMPR)=134.626 E(VDW )=15.745 E(CDIH)=29.757 E(NOE )=30.639 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1745.072 E(kin)=760.623 temperature=948.607 | | Etotal =984.449 grad(E)=108.983 E(BOND)=310.247 E(ANGL)=454.432 | | E(IMPR)=139.162 E(VDW )=16.729 E(CDIH)=30.099 E(NOE )=33.780 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1740.313 E(kin)=803.821 temperature=1002.481 | | Etotal =936.492 grad(E)=110.068 E(BOND)=313.038 E(ANGL)=417.147 | | E(IMPR)=135.941 E(VDW )=16.961 E(CDIH)=26.408 E(NOE )=26.997 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1709.915 E(kin)=824.166 temperature=1027.855 | | Etotal =885.749 grad(E)=104.100 E(BOND)=310.579 E(ANGL)=388.557 | | E(IMPR)=111.945 E(VDW )=16.792 E(CDIH)=26.349 E(NOE )=31.527 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1722.017 E(kin)=798.576 temperature=995.939 | | Etotal =923.441 grad(E)=105.902 E(BOND)=340.115 E(ANGL)=404.034 | | E(IMPR)=111.899 E(VDW )=17.972 E(CDIH)=30.360 E(NOE )=19.062 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1743.366 E(kin)=803.489 temperature=1002.067 | | Etotal =939.877 grad(E)=110.974 E(BOND)=316.667 E(ANGL)=428.283 | | E(IMPR)=129.974 E(VDW )=17.093 E(CDIH)=26.151 E(NOE )=21.708 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1712.203 E(kin)=816.210 temperature=1017.932 | | Etotal =895.993 grad(E)=105.958 E(BOND)=303.896 E(ANGL)=415.225 | | E(IMPR)=113.626 E(VDW )=16.020 E(CDIH)=26.281 E(NOE )=20.944 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1735.630 E(kin)=787.220 temperature=981.777 | | Etotal =948.410 grad(E)=109.764 E(BOND)=326.769 E(ANGL)=421.972 | | E(IMPR)=131.300 E(VDW )=16.647 E(CDIH)=26.156 E(NOE )=25.567 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1724.674 E(kin)=816.152 temperature=1017.860 | | Etotal =908.522 grad(E)=103.768 E(BOND)=314.234 E(ANGL)=408.499 | | E(IMPR)=126.243 E(VDW )=17.225 E(CDIH)=29.557 E(NOE )=12.764 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1743.274 E(kin)=790.434 temperature=985.786 | | Etotal =952.840 grad(E)=105.990 E(BOND)=295.234 E(ANGL)=456.899 | | E(IMPR)=123.639 E(VDW )=17.640 E(CDIH)=30.715 E(NOE )=28.714 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1730.530 E(kin)=817.635 temperature=1019.709 | | Etotal =912.895 grad(E)=102.083 E(BOND)=289.526 E(ANGL)=464.383 | | E(IMPR)=88.573 E(VDW )=18.316 E(CDIH)=28.074 E(NOE )=24.023 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1718.589 E(kin)=822.654 temperature=1025.969 | | Etotal =895.935 grad(E)=105.154 E(BOND)=324.767 E(ANGL)=397.350 | | E(IMPR)=104.773 E(VDW )=18.375 E(CDIH)=33.071 E(NOE )=17.599 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1735.787 E(kin)=791.387 temperature=986.975 | | Etotal =944.400 grad(E)=108.641 E(BOND)=290.568 E(ANGL)=453.434 | | E(IMPR)=133.668 E(VDW )=19.373 E(CDIH)=36.217 E(NOE )=11.139 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1737.337 E(kin)=799.349 temperature=996.904 | | Etotal =937.988 grad(E)=107.237 E(BOND)=309.431 E(ANGL)=453.085 | | E(IMPR)=106.519 E(VDW )=19.293 E(CDIH)=30.848 E(NOE )=18.811 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1718.417 E(kin)=786.584 temperature=980.985 | | Etotal =931.833 grad(E)=107.068 E(BOND)=317.513 E(ANGL)=414.159 | | E(IMPR)=118.963 E(VDW )=18.424 E(CDIH)=31.333 E(NOE )=31.440 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1728.313 E(kin)=825.755 temperature=1029.836 | | Etotal =902.558 grad(E)=100.834 E(BOND)=330.104 E(ANGL)=409.057 | | E(IMPR)=94.775 E(VDW )=17.829 E(CDIH)=28.499 E(NOE )=22.294 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1715.024 E(kin)=820.974 temperature=1023.874 | | Etotal =894.049 grad(E)=103.524 E(BOND)=298.914 E(ANGL)=440.147 | | E(IMPR)=90.204 E(VDW )=18.923 E(CDIH)=28.966 E(NOE )=16.896 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1727.244 E(kin)=785.352 temperature=979.448 | | Etotal =941.891 grad(E)=105.762 E(BOND)=303.939 E(ANGL)=457.946 | | E(IMPR)=110.854 E(VDW )=20.110 E(CDIH)=24.222 E(NOE )=24.820 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1745.738 E(kin)=798.337 temperature=995.641 | | Etotal =947.402 grad(E)=105.168 E(BOND)=247.049 E(ANGL)=500.837 | | E(IMPR)=124.938 E(VDW )=20.350 E(CDIH)=26.366 E(NOE )=27.863 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1727.947 E(kin)=759.321 temperature=946.983 | | Etotal =968.626 grad(E)=105.742 E(BOND)=354.658 E(ANGL)=425.238 | | E(IMPR)=125.551 E(VDW )=20.038 E(CDIH)=21.393 E(NOE )=21.747 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1728.532 E(kin)=851.186 temperature=1061.552 | | Etotal =877.346 grad(E)=99.661 E(BOND)=268.004 E(ANGL)=439.748 | | E(IMPR)=101.282 E(VDW )=18.621 E(CDIH)=21.473 E(NOE )=28.219 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1715.521 E(kin)=739.628 temperature=922.423 | | Etotal =975.894 grad(E)=109.635 E(BOND)=319.937 E(ANGL)=479.820 | | E(IMPR)=113.386 E(VDW )=18.166 E(CDIH)=23.481 E(NOE )=21.106 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1707.357 E(kin)=843.908 temperature=1052.476 | | Etotal =863.449 grad(E)=103.062 E(BOND)=293.633 E(ANGL)=402.050 | | E(IMPR)=104.722 E(VDW )=17.978 E(CDIH)=18.675 E(NOE )=26.390 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1727.201 E(kin)=850.848 temperature=1061.131 | | Etotal =876.353 grad(E)=102.175 E(BOND)=288.784 E(ANGL)=404.752 | | E(IMPR)=96.539 E(VDW )=17.721 E(CDIH)=26.922 E(NOE )=41.635 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1726.492 E(kin)=789.725 temperature=984.901 | | Etotal =936.768 grad(E)=105.588 E(BOND)=272.097 E(ANGL)=472.109 | | E(IMPR)=129.267 E(VDW )=15.660 E(CDIH)=29.376 E(NOE )=18.258 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1712.853 E(kin)=759.490 temperature=947.193 | | Etotal =953.364 grad(E)=106.218 E(BOND)=295.886 E(ANGL)=486.266 | | E(IMPR)=117.034 E(VDW )=15.478 E(CDIH)=25.464 E(NOE )=13.236 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1715.601 E(kin)=801.864 temperature=1000.040 | | Etotal =913.737 grad(E)=106.734 E(BOND)=284.183 E(ANGL)=439.240 | | E(IMPR)=131.538 E(VDW )=16.000 E(CDIH)=23.253 E(NOE )=19.524 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1712.575 E(kin)=812.317 temperature=1013.076 | | Etotal =900.258 grad(E)=103.882 E(BOND)=276.287 E(ANGL)=469.600 | | E(IMPR)=100.403 E(VDW )=15.963 E(CDIH)=25.549 E(NOE )=12.457 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1708.438 E(kin)=804.127 temperature=1002.862 | | Etotal =904.311 grad(E)=103.043 E(BOND)=332.555 E(ANGL)=386.106 | | E(IMPR)=132.442 E(VDW )=14.190 E(CDIH)=22.912 E(NOE )=16.106 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1706.191 E(kin)=790.477 temperature=985.840 | | Etotal =915.714 grad(E)=106.055 E(BOND)=288.782 E(ANGL)=469.941 | | E(IMPR)=98.957 E(VDW )=15.995 E(CDIH)=25.116 E(NOE )=16.922 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1728.345 E(kin)=772.474 temperature=963.387 | | Etotal =955.871 grad(E)=108.073 E(BOND)=344.088 E(ANGL)=437.206 | | E(IMPR)=121.912 E(VDW )=16.554 E(CDIH)=27.346 E(NOE )=8.765 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1715.218 E(kin)=774.173 temperature=965.505 | | Etotal =941.045 grad(E)=103.453 E(BOND)=321.256 E(ANGL)=442.265 | | E(IMPR)=115.102 E(VDW )=16.913 E(CDIH)=23.081 E(NOE )=22.429 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1706.276 E(kin)=786.769 temperature=981.215 | | Etotal =919.507 grad(E)=101.946 E(BOND)=298.321 E(ANGL)=447.195 | | E(IMPR)=107.403 E(VDW )=18.058 E(CDIH)=29.205 E(NOE )=19.325 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1734.906 E(kin)=819.260 temperature=1021.736 | | Etotal =915.646 grad(E)=101.729 E(BOND)=298.040 E(ANGL)=418.823 | | E(IMPR)=136.846 E(VDW )=19.599 E(CDIH)=27.279 E(NOE )=15.059 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1763.120 E(kin)=817.322 temperature=1019.318 | | Etotal =945.798 grad(E)=104.875 E(BOND)=285.449 E(ANGL)=481.854 | | E(IMPR)=107.905 E(VDW )=21.372 E(CDIH)=34.642 E(NOE )=14.576 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1771.763 E(kin)=799.688 temperature=997.326 | | Etotal =972.075 grad(E)=108.032 E(BOND)=322.333 E(ANGL)=426.198 | | E(IMPR)=131.359 E(VDW )=23.652 E(CDIH)=39.215 E(NOE )=29.318 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1770.707 E(kin)=800.277 temperature=998.061 | | Etotal =970.430 grad(E)=108.686 E(BOND)=328.190 E(ANGL)=440.912 | | E(IMPR)=124.954 E(VDW )=24.463 E(CDIH)=34.999 E(NOE )=16.911 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1737.308 E(kin)=832.254 temperature=1037.941 | | Etotal =905.054 grad(E)=100.478 E(BOND)=307.987 E(ANGL)=429.699 | | E(IMPR)=88.812 E(VDW )=23.680 E(CDIH)=29.910 E(NOE )=24.967 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1759.129 E(kin)=776.263 temperature=968.112 | | Etotal =982.867 grad(E)=105.959 E(BOND)=313.494 E(ANGL)=485.245 | | E(IMPR)=106.865 E(VDW )=22.795 E(CDIH)=35.266 E(NOE )=19.202 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1746.733 E(kin)=766.491 temperature=955.925 | | Etotal =980.242 grad(E)=106.736 E(BOND)=365.953 E(ANGL)=424.374 | | E(IMPR)=121.768 E(VDW )=21.658 E(CDIH)=29.959 E(NOE )=16.530 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1761.083 E(kin)=762.486 temperature=950.931 | | Etotal =998.597 grad(E)=106.426 E(BOND)=348.193 E(ANGL)=442.586 | | E(IMPR)=135.776 E(VDW )=19.656 E(CDIH)=31.976 E(NOE )=20.409 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1741.100 E(kin)=802.407 temperature=1000.718 | | Etotal =938.693 grad(E)=106.419 E(BOND)=339.557 E(ANGL)=415.236 | | E(IMPR)=125.119 E(VDW )=18.333 E(CDIH)=30.263 E(NOE )=10.185 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1778.747 E(kin)=791.782 temperature=987.466 | | Etotal =986.966 grad(E)=111.547 E(BOND)=330.646 E(ANGL)=452.318 | | E(IMPR)=141.270 E(VDW )=16.813 E(CDIH)=29.787 E(NOE )=16.132 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1748.600 E(kin)=783.946 temperature=977.695 | | Etotal =964.654 grad(E)=104.235 E(BOND)=309.061 E(ANGL)=451.551 | | E(IMPR)=125.001 E(VDW )=17.147 E(CDIH)=29.447 E(NOE )=32.447 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1710.428 E(kin)=790.497 temperature=985.864 | | Etotal =919.931 grad(E)=97.547 E(BOND)=345.206 E(ANGL)=397.999 | | E(IMPR)=115.898 E(VDW )=16.512 E(CDIH)=26.476 E(NOE )=17.840 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1742.117 E(kin)=813.627 temperature=1014.711 | | Etotal =928.490 grad(E)=105.413 E(BOND)=288.965 E(ANGL)=433.569 | | E(IMPR)=146.460 E(VDW )=16.399 E(CDIH)=25.462 E(NOE )=17.635 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1706.037 E(kin)=809.026 temperature=1008.972 | | Etotal =897.011 grad(E)=96.954 E(BOND)=338.287 E(ANGL)=392.938 | | E(IMPR)=99.636 E(VDW )=16.871 E(CDIH)=25.312 E(NOE )=23.967 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1728.763 E(kin)=781.191 temperature=974.258 | | Etotal =947.572 grad(E)=102.135 E(BOND)=352.356 E(ANGL)=411.273 | | E(IMPR)=127.839 E(VDW )=16.936 E(CDIH)=23.125 E(NOE )=16.043 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2662.195 E(kin)=787.760 temperature=982.451 | | Etotal =1874.435 grad(E)=112.453 E(BOND)=318.597 E(ANGL)=426.650 | | E(IMPR)=117.181 E(VDW )=11.986 E(CDIH)=973.968 E(NOE )=26.053 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1548.738 E(kin)=738.310 temperature=920.780 | | Etotal =810.428 grad(E)=80.119 E(BOND)=220.440 E(ANGL)=364.792 | | E(IMPR)=88.573 E(VDW )=12.752 E(CDIH)=46.946 E(NOE )=76.925 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969242 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1553.066 E(kin)=738.310 temperature=920.780 | | Etotal =814.755 grad(E)=80.122 E(BOND)=220.440 E(ANGL)=364.792 | | E(IMPR)=88.573 E(VDW )=17.080 E(CDIH)=46.946 E(NOE )=76.925 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1524.763 E(kin)=726.727 temperature=906.333 | | Etotal =798.036 grad(E)=79.611 E(BOND)=206.276 E(ANGL)=405.837 | | E(IMPR)=92.379 E(VDW )=18.127 E(CDIH)=34.173 E(NOE )=41.244 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00704 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1531.018 E(kin)=726.727 temperature=906.333 | | Etotal =804.291 grad(E)=79.614 E(BOND)=206.276 E(ANGL)=405.837 | | E(IMPR)=92.379 E(VDW )=24.382 E(CDIH)=34.173 E(NOE )=41.244 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1462.224 E(kin)=687.349 temperature=857.223 | | Etotal =774.875 grad(E)=81.243 E(BOND)=219.211 E(ANGL)=355.386 | | E(IMPR)=87.296 E(VDW )=22.962 E(CDIH)=19.972 E(NOE )=70.048 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00850 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1470.166 E(kin)=687.349 temperature=857.223 | | Etotal =782.818 grad(E)=81.241 E(BOND)=219.211 E(ANGL)=355.386 | | E(IMPR)=87.296 E(VDW )=30.905 E(CDIH)=19.972 E(NOE )=70.048 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1409.624 E(kin)=679.486 temperature=847.417 | | Etotal =730.138 grad(E)=77.635 E(BOND)=192.975 E(ANGL)=336.244 | | E(IMPR)=79.145 E(VDW )=23.149 E(CDIH)=17.426 E(NOE )=81.200 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05927 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1417.238 E(kin)=679.486 temperature=847.417 | | Etotal =737.752 grad(E)=77.639 E(BOND)=192.975 E(ANGL)=336.244 | | E(IMPR)=79.145 E(VDW )=30.762 E(CDIH)=17.426 E(NOE )=81.200 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1291.354 E(kin)=596.567 temperature=744.005 | | Etotal =694.788 grad(E)=83.257 E(BOND)=185.379 E(ANGL)=312.176 | | E(IMPR)=80.994 E(VDW )=23.925 E(CDIH)=10.887 E(NOE )=81.427 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992007 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1298.807 E(kin)=596.567 temperature=744.005 | | Etotal =702.241 grad(E)=83.260 E(BOND)=185.379 E(ANGL)=312.176 | | E(IMPR)=80.994 E(VDW )=31.378 E(CDIH)=10.887 E(NOE )=81.427 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1233.225 E(kin)=586.994 temperature=732.067 | | Etotal =646.231 grad(E)=77.577 E(BOND)=174.207 E(ANGL)=287.259 | | E(IMPR)=76.089 E(VDW )=25.692 E(CDIH)=37.309 E(NOE )=45.676 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04581 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1241.096 E(kin)=586.994 temperature=732.067 | | Etotal =654.102 grad(E)=77.583 E(BOND)=174.207 E(ANGL)=287.259 | | E(IMPR)=76.089 E(VDW )=33.563 E(CDIH)=37.309 E(NOE )=45.676 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1178.718 E(kin)=521.558 temperature=650.459 | | Etotal =657.159 grad(E)=78.419 E(BOND)=176.275 E(ANGL)=287.617 | | E(IMPR)=77.761 E(VDW )=25.990 E(CDIH)=15.387 E(NOE )=74.128 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00071 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1186.148 E(kin)=521.558 temperature=650.459 | | Etotal =664.590 grad(E)=78.420 E(BOND)=176.275 E(ANGL)=287.617 | | E(IMPR)=77.761 E(VDW )=33.420 E(CDIH)=15.387 E(NOE )=74.128 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1098.308 E(kin)=519.843 temperature=648.319 | | Etotal =578.465 grad(E)=70.937 E(BOND)=130.877 E(ANGL)=258.048 | | E(IMPR)=72.976 E(VDW )=28.297 E(CDIH)=27.887 E(NOE )=60.379 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08053 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1106.114 E(kin)=519.843 temperature=648.319 | | Etotal =586.271 grad(E)=70.939 E(BOND)=130.877 E(ANGL)=258.048 | | E(IMPR)=72.976 E(VDW )=36.103 E(CDIH)=27.887 E(NOE )=60.379 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1013.187 E(kin)=449.339 temperature=560.391 | | Etotal =563.848 grad(E)=69.947 E(BOND)=162.128 E(ANGL)=227.972 | | E(IMPR)=57.951 E(VDW )=29.268 E(CDIH)=36.687 E(NOE )=49.842 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01889 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1020.758 E(kin)=449.339 temperature=560.391 | | Etotal =571.420 grad(E)=69.950 E(BOND)=162.128 E(ANGL)=227.972 | | E(IMPR)=57.951 E(VDW )=36.840 E(CDIH)=36.687 E(NOE )=49.842 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=910.192 E(kin)=398.364 temperature=496.818 | | Etotal =511.828 grad(E)=67.795 E(BOND)=153.203 E(ANGL)=197.735 | | E(IMPR)=61.244 E(VDW )=26.324 E(CDIH)=31.064 E(NOE )=42.257 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993635 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=916.140 E(kin)=398.364 temperature=496.818 | | Etotal =517.776 grad(E)=67.808 E(BOND)=153.203 E(ANGL)=197.735 | | E(IMPR)=61.244 E(VDW )=32.273 E(CDIH)=31.064 E(NOE )=42.257 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=835.491 E(kin)=363.840 temperature=453.761 | | Etotal =471.651 grad(E)=67.728 E(BOND)=134.903 E(ANGL)=176.293 | | E(IMPR)=56.580 E(VDW )=33.527 E(CDIH)=14.674 E(NOE )=55.675 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00836 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=842.600 E(kin)=363.840 temperature=453.761 | | Etotal =478.760 grad(E)=67.752 E(BOND)=134.903 E(ANGL)=176.293 | | E(IMPR)=56.580 E(VDW )=40.636 E(CDIH)=14.674 E(NOE )=55.675 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=765.284 E(kin)=325.569 temperature=406.032 | | Etotal =439.715 grad(E)=63.468 E(BOND)=108.526 E(ANGL)=187.552 | | E(IMPR)=45.818 E(VDW )=26.050 E(CDIH)=18.237 E(NOE )=53.533 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01508 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=769.877 E(kin)=325.569 temperature=406.032 | | Etotal =444.307 grad(E)=63.475 E(BOND)=108.526 E(ANGL)=187.552 | | E(IMPR)=45.818 E(VDW )=30.642 E(CDIH)=18.237 E(NOE )=53.533 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=671.502 E(kin)=281.507 temperature=351.080 | | Etotal =389.995 grad(E)=58.863 E(BOND)=101.360 E(ANGL)=148.544 | | E(IMPR)=50.516 E(VDW )=15.395 E(CDIH)=13.718 E(NOE )=60.462 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00308 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=672.182 E(kin)=281.507 temperature=351.080 | | Etotal =390.675 grad(E)=58.880 E(BOND)=101.360 E(ANGL)=148.544 | | E(IMPR)=50.516 E(VDW )=16.075 E(CDIH)=13.718 E(NOE )=60.462 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=583.170 E(kin)=248.688 temperature=310.150 | | Etotal =334.482 grad(E)=51.666 E(BOND)=82.955 E(ANGL)=135.159 | | E(IMPR)=34.877 E(VDW )=17.062 E(CDIH)=13.970 E(NOE )=50.459 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03383 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=584.220 E(kin)=248.688 temperature=310.150 | | Etotal =335.532 grad(E)=51.667 E(BOND)=82.955 E(ANGL)=135.159 | | E(IMPR)=34.877 E(VDW )=18.112 E(CDIH)=13.970 E(NOE )=50.459 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=508.316 E(kin)=203.936 temperature=254.338 | | Etotal =304.379 grad(E)=49.277 E(BOND)=70.211 E(ANGL)=118.451 | | E(IMPR)=30.757 E(VDW )=17.444 E(CDIH)=16.191 E(NOE )=51.326 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01735 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=509.537 E(kin)=203.936 temperature=254.338 | | Etotal =305.600 grad(E)=49.325 E(BOND)=70.211 E(ANGL)=118.451 | | E(IMPR)=30.757 E(VDW )=18.665 E(CDIH)=16.191 E(NOE )=51.326 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=430.542 E(kin)=153.736 temperature=191.731 | | Etotal =276.806 grad(E)=47.578 E(BOND)=64.587 E(ANGL)=95.852 | | E(IMPR)=27.503 E(VDW )=11.556 E(CDIH)=14.812 E(NOE )=62.496 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.958653 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=429.696 E(kin)=153.736 temperature=191.731 | | Etotal =275.960 grad(E)=47.559 E(BOND)=64.587 E(ANGL)=95.852 | | E(IMPR)=27.503 E(VDW )=10.710 E(CDIH)=14.812 E(NOE )=62.496 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.234 E(kin)=129.025 temperature=160.913 | | Etotal =215.209 grad(E)=36.861 E(BOND)=46.679 E(ANGL)=73.539 | | E(IMPR)=16.128 E(VDW )=5.629 E(CDIH)=10.047 E(NOE )=63.187 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07275 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=343.065 E(kin)=129.025 temperature=160.913 | | Etotal =214.040 grad(E)=36.864 E(BOND)=46.679 E(ANGL)=73.539 | | E(IMPR)=16.128 E(VDW )=4.460 E(CDIH)=10.047 E(NOE )=63.187 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.567 E(kin)=84.839 temperature=105.807 | | Etotal =177.728 grad(E)=32.712 E(BOND)=34.014 E(ANGL)=58.213 | | E(IMPR)=14.371 E(VDW )=4.912 E(CDIH)=14.174 E(NOE )=52.043 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05807 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =128.468 grad(E)=2.854 E(BOND)=5.771 E(ANGL)=23.360 | | E(IMPR)=3.689 E(VDW )=28.051 E(CDIH)=14.045 E(NOE )=53.552 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =124.120 grad(E)=1.624 E(BOND)=5.149 E(ANGL)=22.902 | | E(IMPR)=3.477 E(VDW )=24.598 E(CDIH)=12.342 E(NOE )=55.652 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =121.189 grad(E)=1.437 E(BOND)=5.193 E(ANGL)=22.483 | | E(IMPR)=3.163 E(VDW )=22.469 E(CDIH)=10.840 E(NOE )=57.040 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =119.194 grad(E)=1.844 E(BOND)=4.674 E(ANGL)=21.409 | | E(IMPR)=3.049 E(VDW )=22.099 E(CDIH)=10.864 E(NOE )=57.099 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =117.873 grad(E)=1.320 E(BOND)=4.038 E(ANGL)=20.724 | | E(IMPR)=2.863 E(VDW )=21.992 E(CDIH)=11.746 E(NOE )=56.510 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =116.535 grad(E)=0.867 E(BOND)=4.061 E(ANGL)=20.132 | | E(IMPR)=2.964 E(VDW )=21.010 E(CDIH)=12.261 E(NOE )=56.106 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =115.536 grad(E)=1.198 E(BOND)=4.090 E(ANGL)=20.163 | | E(IMPR)=2.979 E(VDW )=20.183 E(CDIH)=12.629 E(NOE )=55.493 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =114.648 grad(E)=0.671 E(BOND)=4.089 E(ANGL)=20.314 | | E(IMPR)=3.069 E(VDW )=18.792 E(CDIH)=13.015 E(NOE )=55.368 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =113.894 grad(E)=0.791 E(BOND)=4.011 E(ANGL)=20.663 | | E(IMPR)=3.138 E(VDW )=18.329 E(CDIH)=13.475 E(NOE )=54.276 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =113.339 grad(E)=0.807 E(BOND)=3.808 E(ANGL)=20.156 | | E(IMPR)=3.029 E(VDW )=18.855 E(CDIH)=13.374 E(NOE )=54.118 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =113.088 grad(E)=0.483 E(BOND)=3.768 E(ANGL)=20.034 | | E(IMPR)=2.933 E(VDW )=18.747 E(CDIH)=13.309 E(NOE )=54.297 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =112.781 grad(E)=0.446 E(BOND)=3.797 E(ANGL)=20.022 | | E(IMPR)=3.011 E(VDW )=18.440 E(CDIH)=13.237 E(NOE )=54.273 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =112.462 grad(E)=0.581 E(BOND)=3.781 E(ANGL)=20.000 | | E(IMPR)=2.981 E(VDW )=18.095 E(CDIH)=12.972 E(NOE )=54.634 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =112.171 grad(E)=0.454 E(BOND)=3.725 E(ANGL)=20.041 | | E(IMPR)=2.911 E(VDW )=17.948 E(CDIH)=13.015 E(NOE )=54.529 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =112.004 grad(E)=0.442 E(BOND)=3.711 E(ANGL)=19.878 | | E(IMPR)=2.893 E(VDW )=18.004 E(CDIH)=13.160 E(NOE )=54.359 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =111.843 grad(E)=0.659 E(BOND)=3.723 E(ANGL)=19.939 | | E(IMPR)=2.905 E(VDW )=18.087 E(CDIH)=12.874 E(NOE )=54.315 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.735 grad(E)=0.345 E(BOND)=3.789 E(ANGL)=20.074 | | E(IMPR)=2.906 E(VDW )=18.226 E(CDIH)=12.570 E(NOE )=54.169 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =111.651 grad(E)=0.216 E(BOND)=3.767 E(ANGL)=20.065 | | E(IMPR)=2.970 E(VDW )=18.211 E(CDIH)=12.454 E(NOE )=54.183 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =111.584 grad(E)=0.324 E(BOND)=3.731 E(ANGL)=19.976 | | E(IMPR)=2.997 E(VDW )=18.217 E(CDIH)=12.500 E(NOE )=54.163 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =111.501 grad(E)=0.277 E(BOND)=3.641 E(ANGL)=19.727 | | E(IMPR)=2.939 E(VDW )=18.291 E(CDIH)=12.710 E(NOE )=54.193 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =111.423 grad(E)=0.366 E(BOND)=3.630 E(ANGL)=19.730 | | E(IMPR)=2.944 E(VDW )=18.187 E(CDIH)=12.799 E(NOE )=54.134 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =111.338 grad(E)=0.195 E(BOND)=3.667 E(ANGL)=19.738 | | E(IMPR)=2.998 E(VDW )=18.200 E(CDIH)=12.816 E(NOE )=53.920 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.295 grad(E)=0.253 E(BOND)=3.699 E(ANGL)=19.779 | | E(IMPR)=3.007 E(VDW )=18.125 E(CDIH)=12.766 E(NOE )=53.919 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =111.196 grad(E)=0.366 E(BOND)=3.623 E(ANGL)=19.687 | | E(IMPR)=2.951 E(VDW )=18.214 E(CDIH)=12.757 E(NOE )=53.964 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =111.084 grad(E)=0.367 E(BOND)=3.609 E(ANGL)=19.846 | | E(IMPR)=2.932 E(VDW )=18.087 E(CDIH)=12.859 E(NOE )=53.752 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.983 grad(E)=0.465 E(BOND)=3.657 E(ANGL)=19.787 | | E(IMPR)=2.973 E(VDW )=17.885 E(CDIH)=12.871 E(NOE )=53.810 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =110.933 grad(E)=0.216 E(BOND)=3.723 E(ANGL)=19.853 | | E(IMPR)=2.973 E(VDW )=17.825 E(CDIH)=12.858 E(NOE )=53.700 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =110.880 grad(E)=0.260 E(BOND)=3.670 E(ANGL)=19.687 | | E(IMPR)=2.969 E(VDW )=17.810 E(CDIH)=12.920 E(NOE )=53.825 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0001 ----------------------- | Etotal =110.834 grad(E)=0.283 E(BOND)=3.614 E(ANGL)=19.625 | | E(IMPR)=2.956 E(VDW )=17.847 E(CDIH)=13.077 E(NOE )=53.716 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =110.777 grad(E)=0.204 E(BOND)=3.587 E(ANGL)=19.639 | | E(IMPR)=2.965 E(VDW )=17.800 E(CDIH)=13.242 E(NOE )=53.545 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.717 grad(E)=0.285 E(BOND)=3.617 E(ANGL)=19.720 | | E(IMPR)=2.959 E(VDW )=17.728 E(CDIH)=13.193 E(NOE )=53.500 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.652 grad(E)=0.297 E(BOND)=3.689 E(ANGL)=19.843 | | E(IMPR)=2.953 E(VDW )=17.700 E(CDIH)=13.020 E(NOE )=53.447 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =110.596 grad(E)=0.289 E(BOND)=3.738 E(ANGL)=19.873 | | E(IMPR)=2.966 E(VDW )=17.538 E(CDIH)=12.919 E(NOE )=53.562 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.527 grad(E)=0.252 E(BOND)=3.679 E(ANGL)=19.730 | | E(IMPR)=2.950 E(VDW )=17.613 E(CDIH)=12.971 E(NOE )=53.584 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =110.444 grad(E)=0.324 E(BOND)=3.650 E(ANGL)=19.542 | | E(IMPR)=2.987 E(VDW )=17.636 E(CDIH)=12.938 E(NOE )=53.691 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =110.351 grad(E)=0.340 E(BOND)=3.710 E(ANGL)=19.509 | | E(IMPR)=2.977 E(VDW )=17.361 E(CDIH)=12.917 E(NOE )=53.879 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =110.252 grad(E)=0.323 E(BOND)=3.634 E(ANGL)=19.494 | | E(IMPR)=2.927 E(VDW )=17.295 E(CDIH)=12.825 E(NOE )=54.078 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =110.168 grad(E)=0.261 E(BOND)=3.634 E(ANGL)=19.571 | | E(IMPR)=2.931 E(VDW )=17.201 E(CDIH)=12.911 E(NOE )=53.920 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =110.101 grad(E)=0.239 E(BOND)=3.624 E(ANGL)=19.673 | | E(IMPR)=2.971 E(VDW )=17.159 E(CDIH)=12.975 E(NOE )=53.699 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.054 grad(E)=0.181 E(BOND)=3.654 E(ANGL)=19.668 | | E(IMPR)=2.957 E(VDW )=17.043 E(CDIH)=12.950 E(NOE )=53.782 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.035 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.035 E(NOE)= 39.240 NOEPRI: RMS diff. = 0.080, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.080, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.801433E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -52.909 Energy= 0.016 C= 1.000 Equil= -70.065 Delta= -7.156 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 162.364 Energy= 0.008 C= 1.000 Equil= 147.356 Delta= -5.008 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.883 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.879 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 2.976 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.97608 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.366533E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.510 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.510240 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.368 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.368448 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_83.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_83.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 84.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.194480849E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.06800 -0.06460 -0.05992 ang. mom. [amu A/ps] : -12301.59354 69714.88779 -22723.60390 kin. ener. [Kcal/mol] : 0.39819 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1538.433 E(kin)=758.904 temperature=946.464 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1924.702 E(kin)=774.209 temperature=965.550 | | Etotal =1150.493 grad(E)=57.487 E(BOND)=212.824 E(ANGL)=396.520 | | E(IMPR)=80.113 E(VDW )=12.542 E(CDIH)=147.634 E(NOE )=300.861 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1840.626 E(kin)=817.815 temperature=1019.934 | | Etotal =1022.811 grad(E)=53.486 E(BOND)=180.749 E(ANGL)=366.489 | | E(IMPR)=80.409 E(VDW )=15.065 E(CDIH)=119.980 E(NOE )=260.120 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1862.548 E(kin)=781.556 temperature=974.713 | | Etotal =1080.992 grad(E)=57.266 E(BOND)=237.758 E(ANGL)=408.999 | | E(IMPR)=98.620 E(VDW )=18.844 E(CDIH)=112.464 E(NOE )=204.307 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1753.943 E(kin)=824.217 temperature=1027.917 | | Etotal =929.727 grad(E)=54.529 E(BOND)=193.386 E(ANGL)=337.756 | | E(IMPR)=95.182 E(VDW )=20.785 E(CDIH)=102.651 E(NOE )=179.967 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1788.683 E(kin)=847.443 temperature=1056.884 | | Etotal =941.240 grad(E)=52.734 E(BOND)=187.705 E(ANGL)=370.675 | | E(IMPR)=72.598 E(VDW )=19.485 E(CDIH)=116.012 E(NOE )=174.764 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1690.806 E(kin)=792.490 temperature=988.349 | | Etotal =898.316 grad(E)=51.923 E(BOND)=197.819 E(ANGL)=328.108 | | E(IMPR)=88.517 E(VDW )=20.104 E(CDIH)=110.858 E(NOE )=152.909 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1755.071 E(kin)=787.188 temperature=981.737 | | Etotal =967.883 grad(E)=56.348 E(BOND)=216.043 E(ANGL)=372.064 | | E(IMPR)=84.870 E(VDW )=23.009 E(CDIH)=116.612 E(NOE )=155.286 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1790.812 E(kin)=807.385 temperature=1006.925 | | Etotal =983.428 grad(E)=56.671 E(BOND)=208.613 E(ANGL)=427.783 | | E(IMPR)=92.141 E(VDW )=22.532 E(CDIH)=94.289 E(NOE )=138.069 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1733.230 E(kin)=825.111 temperature=1029.033 | | Etotal =908.119 grad(E)=52.566 E(BOND)=199.018 E(ANGL)=352.726 | | E(IMPR)=89.379 E(VDW )=21.607 E(CDIH)=84.258 E(NOE )=161.131 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1660.993 E(kin)=763.433 temperature=952.112 | | Etotal =897.560 grad(E)=54.416 E(BOND)=216.354 E(ANGL)=321.682 | | E(IMPR)=95.798 E(VDW )=16.693 E(CDIH)=73.219 E(NOE )=173.813 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1662.723 E(kin)=820.877 temperature=1023.752 | | Etotal =841.846 grad(E)=52.277 E(BOND)=172.087 E(ANGL)=337.216 | | E(IMPR)=66.052 E(VDW )=14.588 E(CDIH)=61.576 E(NOE )=190.327 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1742.986 E(kin)=787.698 temperature=982.374 | | Etotal =955.288 grad(E)=54.751 E(BOND)=213.545 E(ANGL)=379.125 | | E(IMPR)=110.279 E(VDW )=14.540 E(CDIH)=64.477 E(NOE )=173.323 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1709.207 E(kin)=838.461 temperature=1045.682 | | Etotal =870.746 grad(E)=53.641 E(BOND)=177.000 E(ANGL)=334.528 | | E(IMPR)=102.533 E(VDW )=19.652 E(CDIH)=101.009 E(NOE )=136.024 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1758.647 E(kin)=815.638 temperature=1017.218 | | Etotal =943.009 grad(E)=57.666 E(BOND)=218.611 E(ANGL)=353.812 | | E(IMPR)=105.512 E(VDW )=21.751 E(CDIH)=104.294 E(NOE )=139.030 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1679.851 E(kin)=824.620 temperature=1028.421 | | Etotal =855.231 grad(E)=55.464 E(BOND)=179.474 E(ANGL)=397.369 | | E(IMPR)=71.780 E(VDW )=22.647 E(CDIH)=89.283 E(NOE )=94.678 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1549.142 E(kin)=788.065 temperature=982.831 | | Etotal =761.077 grad(E)=53.755 E(BOND)=199.331 E(ANGL)=351.830 | | E(IMPR)=68.089 E(VDW )=25.317 E(CDIH)=75.001 E(NOE )=41.509 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1597.260 E(kin)=796.880 temperature=993.824 | | Etotal =800.380 grad(E)=53.230 E(BOND)=185.521 E(ANGL)=372.240 | | E(IMPR)=84.865 E(VDW )=25.604 E(CDIH)=83.736 E(NOE )=48.414 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1585.118 E(kin)=781.197 temperature=974.265 | | Etotal =803.921 grad(E)=55.685 E(BOND)=185.759 E(ANGL)=354.984 | | E(IMPR)=125.525 E(VDW )=24.277 E(CDIH)=78.655 E(NOE )=34.722 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1627.821 E(kin)=769.857 temperature=960.124 | | Etotal =857.963 grad(E)=54.293 E(BOND)=189.275 E(ANGL)=371.155 | | E(IMPR)=116.272 E(VDW )=22.831 E(CDIH)=109.318 E(NOE )=49.113 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1663.703 E(kin)=796.182 temperature=992.954 | | Etotal =867.521 grad(E)=53.739 E(BOND)=196.306 E(ANGL)=406.269 | | E(IMPR)=77.978 E(VDW )=22.075 E(CDIH)=127.483 E(NOE )=37.411 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1598.503 E(kin)=807.999 temperature=1007.691 | | Etotal =790.504 grad(E)=53.245 E(BOND)=210.112 E(ANGL)=346.537 | | E(IMPR)=58.500 E(VDW )=20.811 E(CDIH)=103.784 E(NOE )=50.762 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1578.347 E(kin)=846.104 temperature=1055.214 | | Etotal =732.244 grad(E)=52.168 E(BOND)=182.407 E(ANGL)=302.325 | | E(IMPR)=85.477 E(VDW )=20.206 E(CDIH)=100.318 E(NOE )=41.510 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1564.550 E(kin)=768.174 temperature=958.024 | | Etotal =796.376 grad(E)=55.403 E(BOND)=205.805 E(ANGL)=360.234 | | E(IMPR)=75.425 E(VDW )=21.222 E(CDIH)=96.721 E(NOE )=36.970 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1588.590 E(kin)=794.516 temperature=990.877 | | Etotal =794.074 grad(E)=54.376 E(BOND)=205.132 E(ANGL)=347.415 | | E(IMPR)=79.230 E(VDW )=21.060 E(CDIH)=99.127 E(NOE )=42.110 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1585.196 E(kin)=782.246 temperature=975.574 | | Etotal =802.950 grad(E)=58.182 E(BOND)=206.508 E(ANGL)=352.858 | | E(IMPR)=106.322 E(VDW )=19.511 E(CDIH)=91.497 E(NOE )=26.253 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1528.997 E(kin)=803.811 temperature=1002.468 | | Etotal =725.186 grad(E)=55.630 E(BOND)=201.882 E(ANGL)=309.841 | | E(IMPR)=85.233 E(VDW )=18.711 E(CDIH)=82.713 E(NOE )=26.805 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1538.015 E(kin)=809.325 temperature=1009.346 | | Etotal =728.690 grad(E)=54.511 E(BOND)=197.725 E(ANGL)=337.406 | | E(IMPR)=62.892 E(VDW )=17.940 E(CDIH)=79.658 E(NOE )=33.070 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1564.504 E(kin)=787.083 temperature=981.606 | | Etotal =777.421 grad(E)=56.012 E(BOND)=208.868 E(ANGL)=355.032 | | E(IMPR)=86.216 E(VDW )=17.534 E(CDIH)=77.334 E(NOE )=32.437 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1540.740 E(kin)=815.084 temperature=1016.528 | | Etotal =725.656 grad(E)=53.714 E(BOND)=174.560 E(ANGL)=340.384 | | E(IMPR)=86.366 E(VDW )=18.954 E(CDIH)=84.905 E(NOE )=20.487 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1551.060 E(kin)=747.781 temperature=932.591 | | Etotal =803.279 grad(E)=58.257 E(BOND)=232.141 E(ANGL)=338.422 | | E(IMPR)=95.386 E(VDW )=19.548 E(CDIH)=88.644 E(NOE )=29.139 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1607.736 E(kin)=803.154 temperature=1001.649 | | Etotal =804.582 grad(E)=58.125 E(BOND)=199.230 E(ANGL)=374.019 | | E(IMPR)=90.720 E(VDW )=18.962 E(CDIH)=91.701 E(NOE )=29.951 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1571.076 E(kin)=796.552 temperature=993.415 | | Etotal =774.524 grad(E)=55.013 E(BOND)=195.180 E(ANGL)=369.588 | | E(IMPR)=88.860 E(VDW )=18.550 E(CDIH)=85.191 E(NOE )=17.154 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1551.399 E(kin)=830.225 temperature=1035.410 | | Etotal =721.174 grad(E)=54.247 E(BOND)=191.570 E(ANGL)=330.282 | | E(IMPR)=59.551 E(VDW )=17.867 E(CDIH)=92.938 E(NOE )=28.966 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1543.712 E(kin)=819.240 temperature=1021.711 | | Etotal =724.472 grad(E)=56.298 E(BOND)=225.465 E(ANGL)=312.568 | | E(IMPR)=67.067 E(VDW )=19.938 E(CDIH)=76.085 E(NOE )=23.349 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1550.098 E(kin)=793.436 temperature=989.529 | | Etotal =756.663 grad(E)=55.272 E(BOND)=196.432 E(ANGL)=353.300 | | E(IMPR)=85.235 E(VDW )=22.875 E(CDIH)=78.844 E(NOE )=19.977 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1591.317 E(kin)=817.859 temperature=1019.988 | | Etotal =773.458 grad(E)=53.930 E(BOND)=179.384 E(ANGL)=368.996 | | E(IMPR)=99.814 E(VDW )=26.002 E(CDIH)=83.288 E(NOE )=15.974 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1605.570 E(kin)=809.569 temperature=1009.650 | | Etotal =796.001 grad(E)=56.276 E(BOND)=208.128 E(ANGL)=349.098 | | E(IMPR)=98.014 E(VDW )=32.410 E(CDIH)=84.621 E(NOE )=23.731 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1595.154 E(kin)=783.725 temperature=977.419 | | Etotal =811.429 grad(E)=56.987 E(BOND)=214.534 E(ANGL)=353.982 | | E(IMPR)=106.001 E(VDW )=40.537 E(CDIH)=74.987 E(NOE )=21.387 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1664.099 E(kin)=770.239 temperature=960.599 | | Etotal =893.860 grad(E)=57.864 E(BOND)=228.781 E(ANGL)=392.610 | | E(IMPR)=85.647 E(VDW )=45.117 E(CDIH)=83.988 E(NOE )=57.717 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1607.555 E(kin)=848.108 temperature=1057.713 | | Etotal =759.447 grad(E)=54.796 E(BOND)=213.107 E(ANGL)=325.958 | | E(IMPR)=72.236 E(VDW )=42.739 E(CDIH)=80.856 E(NOE )=24.552 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1571.510 E(kin)=797.440 temperature=994.523 | | Etotal =774.070 grad(E)=55.131 E(BOND)=194.340 E(ANGL)=376.063 | | E(IMPR)=61.886 E(VDW )=39.799 E(CDIH)=81.107 E(NOE )=20.875 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1608.290 E(kin)=784.292 temperature=978.126 | | Etotal =823.998 grad(E)=57.355 E(BOND)=219.175 E(ANGL)=362.000 | | E(IMPR)=79.384 E(VDW )=38.680 E(CDIH)=78.916 E(NOE )=45.843 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1641.447 E(kin)=787.639 temperature=982.299 | | Etotal =853.808 grad(E)=58.499 E(BOND)=247.498 E(ANGL)=371.344 | | E(IMPR)=84.163 E(VDW )=42.543 E(CDIH)=83.796 E(NOE )=24.464 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1591.375 E(kin)=819.051 temperature=1021.476 | | Etotal =772.323 grad(E)=56.048 E(BOND)=210.690 E(ANGL)=331.189 | | E(IMPR)=96.495 E(VDW )=45.216 E(CDIH)=77.915 E(NOE )=10.818 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1586.050 E(kin)=788.524 temperature=983.403 | | Etotal =797.527 grad(E)=55.949 E(BOND)=200.003 E(ANGL)=369.599 | | E(IMPR)=67.034 E(VDW )=48.299 E(CDIH)=95.101 E(NOE )=17.491 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1578.403 E(kin)=796.080 temperature=992.827 | | Etotal =782.324 grad(E)=57.490 E(BOND)=225.594 E(ANGL)=346.901 | | E(IMPR)=67.205 E(VDW )=47.237 E(CDIH)=62.798 E(NOE )=32.589 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1610.219 E(kin)=820.013 temperature=1022.675 | | Etotal =790.206 grad(E)=55.294 E(BOND)=210.232 E(ANGL)=347.319 | | E(IMPR)=95.563 E(VDW )=44.416 E(CDIH)=50.885 E(NOE )=41.791 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1614.651 E(kin)=854.635 temperature=1065.854 | | Etotal =760.016 grad(E)=55.624 E(BOND)=211.093 E(ANGL)=311.317 | | E(IMPR)=75.561 E(VDW )=44.247 E(CDIH)=73.327 E(NOE )=44.472 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1608.003 E(kin)=778.441 temperature=970.829 | | Etotal =829.561 grad(E)=58.021 E(BOND)=244.130 E(ANGL)=358.619 | | E(IMPR)=75.858 E(VDW )=47.529 E(CDIH)=67.548 E(NOE )=35.877 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1606.054 E(kin)=782.141 temperature=975.443 | | Etotal =823.913 grad(E)=59.348 E(BOND)=224.332 E(ANGL)=370.521 | | E(IMPR)=84.453 E(VDW )=49.971 E(CDIH)=68.412 E(NOE )=26.224 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1613.844 E(kin)=831.180 temperature=1036.602 | | Etotal =782.664 grad(E)=55.332 E(BOND)=222.075 E(ANGL)=326.565 | | E(IMPR)=82.584 E(VDW )=51.672 E(CDIH)=74.489 E(NOE )=25.279 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1581.294 E(kin)=755.919 temperature=942.740 | | Etotal =825.375 grad(E)=56.910 E(BOND)=220.067 E(ANGL)=369.376 | | E(IMPR)=97.010 E(VDW )=50.501 E(CDIH)=69.243 E(NOE )=19.178 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1619.915 E(kin)=859.655 temperature=1072.114 | | Etotal =760.260 grad(E)=56.282 E(BOND)=191.291 E(ANGL)=339.943 | | E(IMPR)=101.874 E(VDW )=49.158 E(CDIH)=60.784 E(NOE )=17.210 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1596.832 E(kin)=808.718 temperature=1008.589 | | Etotal =788.114 grad(E)=57.184 E(BOND)=209.737 E(ANGL)=349.193 | | E(IMPR)=87.655 E(VDW )=50.020 E(CDIH)=65.728 E(NOE )=25.781 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1639.788 E(kin)=814.435 temperature=1015.719 | | Etotal =825.353 grad(E)=58.248 E(BOND)=208.731 E(ANGL)=379.733 | | E(IMPR)=84.209 E(VDW )=52.370 E(CDIH)=74.342 E(NOE )=25.968 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1616.188 E(kin)=813.122 temperature=1014.081 | | Etotal =803.066 grad(E)=57.602 E(BOND)=236.094 E(ANGL)=349.438 | | E(IMPR)=82.870 E(VDW )=51.332 E(CDIH)=66.248 E(NOE )=17.084 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1600.978 E(kin)=836.652 temperature=1043.426 | | Etotal =764.327 grad(E)=56.526 E(BOND)=198.174 E(ANGL)=351.353 | | E(IMPR)=72.747 E(VDW )=53.894 E(CDIH)=69.047 E(NOE )=19.111 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1622.238 E(kin)=839.615 temperature=1047.122 | | Etotal =782.623 grad(E)=55.602 E(BOND)=198.841 E(ANGL)=368.770 | | E(IMPR)=81.782 E(VDW )=50.466 E(CDIH)=60.117 E(NOE )=22.645 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1628.337 E(kin)=821.243 temperature=1024.208 | | Etotal =807.094 grad(E)=57.820 E(BOND)=211.386 E(ANGL)=342.347 | | E(IMPR)=106.233 E(VDW )=47.012 E(CDIH)=66.897 E(NOE )=33.220 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1608.905 E(kin)=816.281 temperature=1018.021 | | Etotal =792.624 grad(E)=60.095 E(BOND)=219.451 E(ANGL)=346.661 | | E(IMPR)=90.896 E(VDW )=44.431 E(CDIH)=53.746 E(NOE )=37.438 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1595.378 E(kin)=791.745 temperature=987.420 | | Etotal =803.633 grad(E)=58.107 E(BOND)=234.120 E(ANGL)=328.846 | | E(IMPR)=98.064 E(VDW )=41.893 E(CDIH)=61.095 E(NOE )=39.616 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1610.548 E(kin)=797.986 temperature=995.204 | | Etotal =812.562 grad(E)=60.223 E(BOND)=225.532 E(ANGL)=372.350 | | E(IMPR)=83.649 E(VDW )=40.311 E(CDIH)=68.454 E(NOE )=22.265 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1595.972 E(kin)=784.882 temperature=978.862 | | Etotal =811.090 grad(E)=58.380 E(BOND)=217.826 E(ANGL)=371.599 | | E(IMPR)=94.246 E(VDW )=39.396 E(CDIH)=67.602 E(NOE )=20.419 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1628.147 E(kin)=776.096 temperature=967.904 | | Etotal =852.051 grad(E)=61.053 E(BOND)=258.555 E(ANGL)=374.992 | | E(IMPR)=87.551 E(VDW )=39.296 E(CDIH)=57.803 E(NOE )=33.855 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1636.756 E(kin)=825.651 temperature=1029.706 | | Etotal =811.105 grad(E)=58.755 E(BOND)=232.230 E(ANGL)=355.911 | | E(IMPR)=89.766 E(VDW )=37.101 E(CDIH)=55.139 E(NOE )=40.959 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1613.457 E(kin)=792.540 temperature=988.412 | | Etotal =820.917 grad(E)=58.340 E(BOND)=234.130 E(ANGL)=367.514 | | E(IMPR)=91.130 E(VDW )=37.789 E(CDIH)=56.558 E(NOE )=33.795 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1595.042 E(kin)=781.438 temperature=974.566 | | Etotal =813.604 grad(E)=59.154 E(BOND)=230.263 E(ANGL)=339.548 | | E(IMPR)=102.361 E(VDW )=36.819 E(CDIH)=73.936 E(NOE )=30.678 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1623.906 E(kin)=806.124 temperature=1005.354 | | Etotal =817.782 grad(E)=59.531 E(BOND)=225.238 E(ANGL)=363.660 | | E(IMPR)=90.528 E(VDW )=38.174 E(CDIH)=80.336 E(NOE )=19.847 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1599.463 E(kin)=793.967 temperature=990.192 | | Etotal =805.496 grad(E)=59.351 E(BOND)=250.700 E(ANGL)=329.217 | | E(IMPR)=76.735 E(VDW )=40.495 E(CDIH)=82.699 E(NOE )=25.651 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1579.293 E(kin)=781.233 temperature=974.310 | | Etotal =798.060 grad(E)=58.475 E(BOND)=208.262 E(ANGL)=375.680 | | E(IMPR)=73.930 E(VDW )=41.821 E(CDIH)=88.795 E(NOE )=9.572 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1596.516 E(kin)=797.549 temperature=994.658 | | Etotal =798.967 grad(E)=60.051 E(BOND)=225.440 E(ANGL)=347.218 | | E(IMPR)=87.203 E(VDW )=39.141 E(CDIH)=72.665 E(NOE )=27.301 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1580.557 E(kin)=823.203 temperature=1026.653 | | Etotal =757.354 grad(E)=58.248 E(BOND)=204.447 E(ANGL)=343.706 | | E(IMPR)=78.969 E(VDW )=36.632 E(CDIH)=80.907 E(NOE )=12.693 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1582.720 E(kin)=812.892 temperature=1013.794 | | Etotal =769.829 grad(E)=57.680 E(BOND)=224.617 E(ANGL)=322.278 | | E(IMPR)=100.921 E(VDW )=32.544 E(CDIH)=73.933 E(NOE )=15.535 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1582.367 E(kin)=787.172 temperature=981.718 | | Etotal =795.194 grad(E)=56.553 E(BOND)=251.272 E(ANGL)=325.360 | | E(IMPR)=93.167 E(VDW )=33.062 E(CDIH)=73.150 E(NOE )=19.183 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1567.683 E(kin)=731.798 temperature=912.658 | | Etotal =835.885 grad(E)=60.629 E(BOND)=220.156 E(ANGL)=393.733 | | E(IMPR)=93.243 E(VDW )=33.793 E(CDIH)=68.559 E(NOE )=26.401 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1583.349 E(kin)=805.782 temperature=1004.927 | | Etotal =777.567 grad(E)=58.711 E(BOND)=205.516 E(ANGL)=377.979 | | E(IMPR)=70.042 E(VDW )=33.420 E(CDIH)=68.212 E(NOE )=22.397 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1606.460 E(kin)=830.508 temperature=1035.763 | | Etotal =775.953 grad(E)=57.394 E(BOND)=195.109 E(ANGL)=364.882 | | E(IMPR)=98.368 E(VDW )=30.138 E(CDIH)=62.253 E(NOE )=25.203 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1592.629 E(kin)=785.607 temperature=979.765 | | Etotal =807.022 grad(E)=59.112 E(BOND)=221.485 E(ANGL)=363.888 | | E(IMPR)=109.779 E(VDW )=27.226 E(CDIH)=63.868 E(NOE )=20.776 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1617.690 E(kin)=786.217 temperature=980.526 | | Etotal =831.473 grad(E)=60.599 E(BOND)=202.732 E(ANGL)=404.690 | | E(IMPR)=94.080 E(VDW )=25.222 E(CDIH)=63.413 E(NOE )=41.337 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1604.776 E(kin)=793.688 temperature=989.844 | | Etotal =811.088 grad(E)=59.343 E(BOND)=230.766 E(ANGL)=361.628 | | E(IMPR)=106.479 E(VDW )=25.198 E(CDIH)=54.184 E(NOE )=32.833 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1611.632 E(kin)=810.586 temperature=1010.919 | | Etotal =801.046 grad(E)=59.682 E(BOND)=233.648 E(ANGL)=350.330 | | E(IMPR)=87.840 E(VDW )=28.258 E(CDIH)=55.353 E(NOE )=45.617 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1611.562 E(kin)=803.633 temperature=1002.247 | | Etotal =807.929 grad(E)=60.612 E(BOND)=237.952 E(ANGL)=356.728 | | E(IMPR)=88.060 E(VDW )=30.439 E(CDIH)=66.085 E(NOE )=28.667 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1608.637 E(kin)=808.325 temperature=1008.098 | | Etotal =800.312 grad(E)=60.700 E(BOND)=225.805 E(ANGL)=383.103 | | E(IMPR)=76.160 E(VDW )=30.757 E(CDIH)=66.855 E(NOE )=17.632 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1610.672 E(kin)=807.923 temperature=1007.597 | | Etotal =802.749 grad(E)=60.433 E(BOND)=235.015 E(ANGL)=358.503 | | E(IMPR)=84.908 E(VDW )=31.549 E(CDIH)=68.920 E(NOE )=23.852 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1594.909 E(kin)=748.520 temperature=933.513 | | Etotal =846.388 grad(E)=61.236 E(BOND)=235.609 E(ANGL)=388.808 | | E(IMPR)=85.242 E(VDW )=31.367 E(CDIH)=80.327 E(NOE )=25.036 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1581.121 E(kin)=780.436 temperature=973.317 | | Etotal =800.685 grad(E)=59.816 E(BOND)=232.067 E(ANGL)=341.732 | | E(IMPR)=79.685 E(VDW )=32.262 E(CDIH)=87.555 E(NOE )=27.386 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1621.856 E(kin)=780.998 temperature=974.018 | | Etotal =840.858 grad(E)=62.434 E(BOND)=250.344 E(ANGL)=364.697 | | E(IMPR)=89.760 E(VDW )=30.443 E(CDIH)=80.630 E(NOE )=24.984 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1621.491 E(kin)=805.949 temperature=1005.135 | | Etotal =815.542 grad(E)=62.542 E(BOND)=270.752 E(ANGL)=291.342 | | E(IMPR)=108.745 E(VDW )=29.377 E(CDIH)=83.845 E(NOE )=31.481 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1617.330 E(kin)=796.957 temperature=993.921 | | Etotal =820.373 grad(E)=63.291 E(BOND)=243.589 E(ANGL)=353.507 | | E(IMPR)=100.021 E(VDW )=27.729 E(CDIH)=59.165 E(NOE )=36.361 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1667.089 E(kin)=790.505 temperature=985.875 | | Etotal =876.584 grad(E)=64.092 E(BOND)=259.550 E(ANGL)=376.217 | | E(IMPR)=82.115 E(VDW )=26.267 E(CDIH)=67.065 E(NOE )=65.370 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1638.086 E(kin)=837.786 temperature=1044.841 | | Etotal =800.300 grad(E)=62.606 E(BOND)=230.555 E(ANGL)=376.583 | | E(IMPR)=64.416 E(VDW )=24.015 E(CDIH)=76.994 E(NOE )=27.737 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1606.748 E(kin)=811.621 temperature=1012.209 | | Etotal =795.127 grad(E)=61.680 E(BOND)=218.468 E(ANGL)=359.265 | | E(IMPR)=76.253 E(VDW )=23.362 E(CDIH)=87.983 E(NOE )=29.797 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1614.052 E(kin)=791.574 temperature=987.208 | | Etotal =822.478 grad(E)=66.148 E(BOND)=276.780 E(ANGL)=357.060 | | E(IMPR)=74.071 E(VDW )=24.519 E(CDIH)=64.899 E(NOE )=25.148 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1614.014 E(kin)=809.151 temperature=1009.129 | | Etotal =804.863 grad(E)=63.115 E(BOND)=211.754 E(ANGL)=368.747 | | E(IMPR)=89.753 E(VDW )=24.645 E(CDIH)=77.294 E(NOE )=32.669 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1674.377 E(kin)=807.808 temperature=1007.453 | | Etotal =866.569 grad(E)=63.939 E(BOND)=266.072 E(ANGL)=400.310 | | E(IMPR)=72.542 E(VDW )=23.519 E(CDIH)=82.553 E(NOE )=21.574 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1661.982 E(kin)=822.733 temperature=1026.067 | | Etotal =839.249 grad(E)=63.418 E(BOND)=254.995 E(ANGL)=378.272 | | E(IMPR)=62.283 E(VDW )=22.130 E(CDIH)=76.173 E(NOE )=45.396 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1662.423 E(kin)=796.113 temperature=992.868 | | Etotal =866.310 grad(E)=64.166 E(BOND)=247.999 E(ANGL)=411.853 | | E(IMPR)=73.567 E(VDW )=22.379 E(CDIH)=85.512 E(NOE )=24.999 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1648.662 E(kin)=807.329 temperature=1006.856 | | Etotal =841.333 grad(E)=63.898 E(BOND)=197.695 E(ANGL)=446.476 | | E(IMPR)=56.265 E(VDW )=18.900 E(CDIH)=90.954 E(NOE )=31.042 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1654.757 E(kin)=767.366 temperature=957.017 | | Etotal =887.391 grad(E)=63.975 E(BOND)=246.041 E(ANGL)=415.069 | | E(IMPR)=82.738 E(VDW )=17.782 E(CDIH)=80.173 E(NOE )=45.587 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1641.580 E(kin)=769.021 temperature=959.081 | | Etotal =872.559 grad(E)=66.974 E(BOND)=259.848 E(ANGL)=390.511 | | E(IMPR)=103.403 E(VDW )=18.352 E(CDIH)=84.070 E(NOE )=16.374 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1629.785 E(kin)=792.843 temperature=988.789 | | Etotal =836.942 grad(E)=64.552 E(BOND)=258.932 E(ANGL)=369.974 | | E(IMPR)=80.972 E(VDW )=21.197 E(CDIH)=84.460 E(NOE )=21.407 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1673.485 E(kin)=815.280 temperature=1016.772 | | Etotal =858.205 grad(E)=63.501 E(BOND)=222.995 E(ANGL)=398.914 | | E(IMPR)=114.271 E(VDW )=21.722 E(CDIH)=81.320 E(NOE )=18.984 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1646.623 E(kin)=806.296 temperature=1005.568 | | Etotal =840.327 grad(E)=62.920 E(BOND)=256.072 E(ANGL)=359.093 | | E(IMPR)=86.561 E(VDW )=24.382 E(CDIH)=91.125 E(NOE )=23.094 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1640.540 E(kin)=786.673 temperature=981.095 | | Etotal =853.867 grad(E)=62.227 E(BOND)=262.066 E(ANGL)=366.556 | | E(IMPR)=84.901 E(VDW )=27.258 E(CDIH)=90.831 E(NOE )=22.255 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1687.623 E(kin)=847.174 temperature=1056.549 | | Etotal =840.448 grad(E)=65.639 E(BOND)=240.541 E(ANGL)=404.566 | | E(IMPR)=65.335 E(VDW )=29.887 E(CDIH)=83.209 E(NOE )=16.910 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1643.467 E(kin)=754.494 temperature=940.963 | | Etotal =888.973 grad(E)=64.475 E(BOND)=249.618 E(ANGL)=409.123 | | E(IMPR)=81.569 E(VDW )=30.689 E(CDIH)=86.902 E(NOE )=31.072 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1650.466 E(kin)=819.358 temperature=1021.858 | | Etotal =831.108 grad(E)=62.540 E(BOND)=231.368 E(ANGL)=362.396 | | E(IMPR)=90.446 E(VDW )=32.427 E(CDIH)=84.601 E(NOE )=29.869 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1635.604 E(kin)=800.202 temperature=997.967 | | Etotal =835.402 grad(E)=63.764 E(BOND)=259.879 E(ANGL)=383.530 | | E(IMPR)=71.430 E(VDW )=31.869 E(CDIH)=78.157 E(NOE )=10.537 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1661.640 E(kin)=796.994 temperature=993.967 | | Etotal =864.646 grad(E)=65.156 E(BOND)=268.273 E(ANGL)=382.502 | | E(IMPR)=83.733 E(VDW )=33.224 E(CDIH)=77.443 E(NOE )=19.471 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1675.515 E(kin)=787.194 temperature=981.745 | | Etotal =888.321 grad(E)=64.572 E(BOND)=258.663 E(ANGL)=384.983 | | E(IMPR)=97.232 E(VDW )=32.576 E(CDIH)=84.554 E(NOE )=30.312 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1684.526 E(kin)=804.628 temperature=1003.487 | | Etotal =879.898 grad(E)=64.681 E(BOND)=244.815 E(ANGL)=396.575 | | E(IMPR)=84.592 E(VDW )=32.075 E(CDIH)=87.446 E(NOE )=34.395 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1691.607 E(kin)=803.657 temperature=1002.277 | | Etotal =887.950 grad(E)=63.262 E(BOND)=270.679 E(ANGL)=392.860 | | E(IMPR)=77.525 E(VDW )=31.979 E(CDIH)=86.968 E(NOE )=27.939 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1650.595 E(kin)=822.439 temperature=1025.700 | | Etotal =828.157 grad(E)=62.815 E(BOND)=267.478 E(ANGL)=346.276 | | E(IMPR)=72.748 E(VDW )=34.135 E(CDIH)=78.751 E(NOE )=28.770 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1655.282 E(kin)=783.544 temperature=977.193 | | Etotal =871.738 grad(E)=65.399 E(BOND)=259.483 E(ANGL)=376.119 | | E(IMPR)=103.481 E(VDW )=32.889 E(CDIH)=82.969 E(NOE )=16.797 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1654.895 E(kin)=787.451 temperature=982.066 | | Etotal =867.444 grad(E)=65.396 E(BOND)=255.693 E(ANGL)=379.190 | | E(IMPR)=107.809 E(VDW )=29.924 E(CDIH)=68.898 E(NOE )=25.930 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1672.830 E(kin)=793.066 temperature=989.068 | | Etotal =879.765 grad(E)=67.273 E(BOND)=251.245 E(ANGL)=409.126 | | E(IMPR)=88.745 E(VDW )=27.301 E(CDIH)=76.377 E(NOE )=26.970 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1672.066 E(kin)=794.017 temperature=990.254 | | Etotal =878.049 grad(E)=71.075 E(BOND)=308.126 E(ANGL)=347.173 | | E(IMPR)=91.281 E(VDW )=27.572 E(CDIH)=81.524 E(NOE )=22.373 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1650.934 E(kin)=776.791 temperature=968.771 | | Etotal =874.143 grad(E)=67.486 E(BOND)=304.087 E(ANGL)=358.562 | | E(IMPR)=83.435 E(VDW )=25.991 E(CDIH)=66.810 E(NOE )=35.258 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1661.808 E(kin)=733.661 temperature=914.981 | | Etotal =928.147 grad(E)=67.959 E(BOND)=273.548 E(ANGL)=428.357 | | E(IMPR)=87.849 E(VDW )=24.845 E(CDIH)=88.008 E(NOE )=25.541 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1662.630 E(kin)=794.486 temperature=990.839 | | Etotal =868.144 grad(E)=65.623 E(BOND)=246.813 E(ANGL)=373.760 | | E(IMPR)=96.943 E(VDW )=24.404 E(CDIH)=86.938 E(NOE )=39.287 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1654.919 E(kin)=839.885 temperature=1047.458 | | Etotal =815.034 grad(E)=66.846 E(BOND)=268.479 E(ANGL)=344.941 | | E(IMPR)=74.469 E(VDW )=26.755 E(CDIH)=82.725 E(NOE )=17.665 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1638.782 E(kin)=766.084 temperature=955.417 | | Etotal =872.699 grad(E)=68.572 E(BOND)=297.700 E(ANGL)=366.900 | | E(IMPR)=83.751 E(VDW )=27.125 E(CDIH)=72.491 E(NOE )=24.731 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1651.856 E(kin)=816.282 temperature=1018.022 | | Etotal =835.574 grad(E)=67.113 E(BOND)=263.035 E(ANGL)=372.969 | | E(IMPR)=82.147 E(VDW )=29.097 E(CDIH)=67.481 E(NOE )=20.845 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1630.268 E(kin)=796.608 temperature=993.486 | | Etotal =833.660 grad(E)=68.222 E(BOND)=273.136 E(ANGL)=368.848 | | E(IMPR)=84.272 E(VDW )=30.590 E(CDIH)=55.393 E(NOE )=21.421 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1640.755 E(kin)=786.434 temperature=980.797 | | Etotal =854.321 grad(E)=66.200 E(BOND)=268.268 E(ANGL)=361.665 | | E(IMPR)=82.482 E(VDW )=31.547 E(CDIH)=76.498 E(NOE )=33.860 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1660.761 E(kin)=824.075 temperature=1027.741 | | Etotal =836.686 grad(E)=65.260 E(BOND)=269.856 E(ANGL)=366.090 | | E(IMPR)=68.439 E(VDW )=29.415 E(CDIH)=81.416 E(NOE )=21.471 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1630.823 E(kin)=802.364 temperature=1000.664 | | Etotal =828.459 grad(E)=64.474 E(BOND)=272.962 E(ANGL)=363.528 | | E(IMPR)=70.052 E(VDW )=26.663 E(CDIH)=79.577 E(NOE )=15.677 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1655.879 E(kin)=798.807 temperature=996.228 | | Etotal =857.072 grad(E)=66.009 E(BOND)=258.331 E(ANGL)=383.524 | | E(IMPR)=80.065 E(VDW )=22.659 E(CDIH)=90.537 E(NOE )=21.955 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1658.649 E(kin)=810.416 temperature=1010.706 | | Etotal =848.233 grad(E)=65.318 E(BOND)=280.389 E(ANGL)=356.999 | | E(IMPR)=91.035 E(VDW )=22.430 E(CDIH)=82.321 E(NOE )=15.060 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1637.058 E(kin)=840.983 temperature=1048.827 | | Etotal =796.075 grad(E)=61.359 E(BOND)=248.325 E(ANGL)=340.428 | | E(IMPR)=77.359 E(VDW )=23.907 E(CDIH)=85.635 E(NOE )=20.421 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1640.711 E(kin)=848.632 temperature=1058.367 | | Etotal =792.079 grad(E)=63.671 E(BOND)=241.999 E(ANGL)=343.300 | | E(IMPR)=68.257 E(VDW )=23.692 E(CDIH)=91.210 E(NOE )=23.621 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1643.681 E(kin)=829.999 temperature=1035.129 | | Etotal =813.682 grad(E)=62.905 E(BOND)=230.968 E(ANGL)=368.304 | | E(IMPR)=76.891 E(VDW )=26.758 E(CDIH)=87.870 E(NOE )=22.893 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1665.830 E(kin)=805.220 temperature=1004.226 | | Etotal =860.610 grad(E)=64.217 E(BOND)=246.292 E(ANGL)=399.730 | | E(IMPR)=77.560 E(VDW )=27.760 E(CDIH)=96.549 E(NOE )=12.719 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1666.211 E(kin)=774.334 temperature=965.707 | | Etotal =891.876 grad(E)=66.222 E(BOND)=246.199 E(ANGL)=404.068 | | E(IMPR)=104.532 E(VDW )=31.300 E(CDIH)=84.188 E(NOE )=21.589 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1670.894 E(kin)=756.505 temperature=943.472 | | Etotal =914.388 grad(E)=66.460 E(BOND)=273.134 E(ANGL)=421.654 | | E(IMPR)=90.140 E(VDW )=32.447 E(CDIH)=79.034 E(NOE )=17.978 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1681.117 E(kin)=797.350 temperature=994.411 | | Etotal =883.767 grad(E)=67.505 E(BOND)=291.044 E(ANGL)=363.874 | | E(IMPR)=97.827 E(VDW )=32.466 E(CDIH)=75.512 E(NOE )=23.045 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1673.887 E(kin)=806.599 temperature=1005.946 | | Etotal =867.287 grad(E)=67.051 E(BOND)=271.240 E(ANGL)=361.998 | | E(IMPR)=98.343 E(VDW )=32.634 E(CDIH)=78.986 E(NOE )=24.086 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1670.289 E(kin)=798.391 temperature=995.708 | | Etotal =871.898 grad(E)=64.562 E(BOND)=274.901 E(ANGL)=351.141 | | E(IMPR)=95.114 E(VDW )=32.188 E(CDIH)=97.603 E(NOE )=20.951 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1655.298 E(kin)=784.102 temperature=977.889 | | Etotal =871.195 grad(E)=68.306 E(BOND)=297.468 E(ANGL)=352.317 | | E(IMPR)=85.565 E(VDW )=31.631 E(CDIH)=89.544 E(NOE )=14.671 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1660.473 E(kin)=812.337 temperature=1013.101 | | Etotal =848.136 grad(E)=62.883 E(BOND)=228.724 E(ANGL)=393.402 | | E(IMPR)=89.612 E(VDW )=32.866 E(CDIH)=86.122 E(NOE )=17.411 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1646.338 E(kin)=822.219 temperature=1025.426 | | Etotal =824.119 grad(E)=63.196 E(BOND)=257.261 E(ANGL)=346.315 | | E(IMPR)=82.319 E(VDW )=34.117 E(CDIH)=89.906 E(NOE )=14.202 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1661.926 E(kin)=771.302 temperature=961.925 | | Etotal =890.624 grad(E)=64.722 E(BOND)=243.354 E(ANGL)=394.740 | | E(IMPR)=101.406 E(VDW )=33.051 E(CDIH)=96.942 E(NOE )=21.131 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1654.796 E(kin)=813.214 temperature=1014.196 | | Etotal =841.582 grad(E)=64.933 E(BOND)=261.252 E(ANGL)=354.087 | | E(IMPR)=89.530 E(VDW )=29.478 E(CDIH)=91.264 E(NOE )=15.970 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1637.320 E(kin)=806.902 temperature=1006.323 | | Etotal =830.418 grad(E)=64.322 E(BOND)=258.207 E(ANGL)=352.367 | | E(IMPR)=73.506 E(VDW )=26.255 E(CDIH)=92.885 E(NOE )=27.198 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1653.976 E(kin)=779.344 temperature=971.955 | | Etotal =874.631 grad(E)=63.792 E(BOND)=239.054 E(ANGL)=391.587 | | E(IMPR)=105.669 E(VDW )=27.426 E(CDIH)=89.632 E(NOE )=21.264 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1656.709 E(kin)=833.068 temperature=1038.956 | | Etotal =823.642 grad(E)=67.384 E(BOND)=272.755 E(ANGL)=362.290 | | E(IMPR)=63.916 E(VDW )=26.485 E(CDIH)=79.821 E(NOE )=18.375 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1655.520 E(kin)=812.297 temperature=1013.052 | | Etotal =843.223 grad(E)=64.172 E(BOND)=263.214 E(ANGL)=391.273 | | E(IMPR)=70.210 E(VDW )=28.707 E(CDIH)=76.203 E(NOE )=13.615 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1666.821 E(kin)=810.894 temperature=1011.302 | | Etotal =855.927 grad(E)=65.310 E(BOND)=246.563 E(ANGL)=398.583 | | E(IMPR)=78.277 E(VDW )=29.780 E(CDIH)=91.748 E(NOE )=10.976 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1679.059 E(kin)=800.229 temperature=998.001 | | Etotal =878.830 grad(E)=68.031 E(BOND)=276.895 E(ANGL)=388.854 | | E(IMPR)=75.430 E(VDW )=32.811 E(CDIH)=81.725 E(NOE )=23.115 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1683.178 E(kin)=842.258 temperature=1050.417 | | Etotal =840.920 grad(E)=64.401 E(BOND)=283.547 E(ANGL)=347.118 | | E(IMPR)=75.605 E(VDW )=35.373 E(CDIH)=75.284 E(NOE )=23.992 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1669.214 E(kin)=811.762 temperature=1012.384 | | Etotal =857.452 grad(E)=62.451 E(BOND)=258.997 E(ANGL)=381.750 | | E(IMPR)=97.991 E(VDW )=37.438 E(CDIH)=64.751 E(NOE )=16.525 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1679.505 E(kin)=813.742 temperature=1014.855 | | Etotal =865.762 grad(E)=63.810 E(BOND)=262.074 E(ANGL)=395.960 | | E(IMPR)=85.320 E(VDW )=38.498 E(CDIH)=61.881 E(NOE )=22.029 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1677.003 E(kin)=813.848 temperature=1014.986 | | Etotal =863.155 grad(E)=64.412 E(BOND)=240.708 E(ANGL)=407.753 | | E(IMPR)=93.844 E(VDW )=38.020 E(CDIH)=64.633 E(NOE )=18.197 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1666.626 E(kin)=813.304 temperature=1014.308 | | Etotal =853.322 grad(E)=69.609 E(BOND)=273.941 E(ANGL)=359.360 | | E(IMPR)=86.039 E(VDW )=36.247 E(CDIH)=78.208 E(NOE )=19.526 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1653.934 E(kin)=829.051 temperature=1033.947 | | Etotal =824.883 grad(E)=62.505 E(BOND)=281.292 E(ANGL)=331.903 | | E(IMPR)=75.333 E(VDW )=34.256 E(CDIH)=80.025 E(NOE )=22.072 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1661.388 E(kin)=794.783 temperature=991.209 | | Etotal =866.606 grad(E)=64.014 E(BOND)=241.621 E(ANGL)=414.598 | | E(IMPR)=70.546 E(VDW )=34.268 E(CDIH)=78.462 E(NOE )=27.111 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1668.688 E(kin)=828.644 temperature=1033.439 | | Etotal =840.044 grad(E)=62.963 E(BOND)=232.829 E(ANGL)=379.018 | | E(IMPR)=88.932 E(VDW )=33.567 E(CDIH)=83.253 E(NOE )=22.444 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1641.467 E(kin)=835.745 temperature=1042.295 | | Etotal =805.721 grad(E)=62.954 E(BOND)=254.486 E(ANGL)=341.144 | | E(IMPR)=63.296 E(VDW )=34.864 E(CDIH)=80.108 E(NOE )=31.823 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1651.261 E(kin)=758.079 temperature=945.434 | | Etotal =893.182 grad(E)=65.929 E(BOND)=273.941 E(ANGL)=385.039 | | E(IMPR)=84.089 E(VDW )=35.948 E(CDIH)=80.489 E(NOE )=33.675 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1665.685 E(kin)=820.984 temperature=1023.886 | | Etotal =844.701 grad(E)=64.242 E(BOND)=249.439 E(ANGL)=369.028 | | E(IMPR)=102.350 E(VDW )=36.343 E(CDIH)=73.510 E(NOE )=14.032 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1641.011 E(kin)=782.123 temperature=975.421 | | Etotal =858.888 grad(E)=64.954 E(BOND)=252.539 E(ANGL)=384.794 | | E(IMPR)=82.136 E(VDW )=35.342 E(CDIH)=73.067 E(NOE )=31.010 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1673.176 E(kin)=833.667 temperature=1039.703 | | Etotal =839.509 grad(E)=61.382 E(BOND)=265.964 E(ANGL)=353.311 | | E(IMPR)=80.657 E(VDW )=35.549 E(CDIH)=72.351 E(NOE )=31.677 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1664.399 E(kin)=830.065 temperature=1035.211 | | Etotal =834.335 grad(E)=65.251 E(BOND)=248.895 E(ANGL)=359.726 | | E(IMPR)=83.154 E(VDW )=35.615 E(CDIH)=70.771 E(NOE )=36.172 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1629.126 E(kin)=816.949 temperature=1018.854 | | Etotal =812.176 grad(E)=66.383 E(BOND)=268.817 E(ANGL)=309.935 | | E(IMPR)=91.283 E(VDW )=32.404 E(CDIH)=68.103 E(NOE )=41.634 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1652.674 E(kin)=771.587 temperature=962.280 | | Etotal =881.087 grad(E)=66.905 E(BOND)=276.631 E(ANGL)=386.998 | | E(IMPR)=93.845 E(VDW )=31.463 E(CDIH)=73.342 E(NOE )=18.809 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1643.067 E(kin)=787.525 temperature=982.157 | | Etotal =855.542 grad(E)=65.631 E(BOND)=274.749 E(ANGL)=369.594 | | E(IMPR)=94.030 E(VDW )=27.214 E(CDIH)=68.444 E(NOE )=21.509 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1617.082 E(kin)=790.720 temperature=986.142 | | Etotal =826.362 grad(E)=63.068 E(BOND)=247.134 E(ANGL)=367.784 | | E(IMPR)=81.080 E(VDW )=24.916 E(CDIH)=68.415 E(NOE )=37.033 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1672.690 E(kin)=837.572 temperature=1044.573 | | Etotal =835.118 grad(E)=60.838 E(BOND)=258.161 E(ANGL)=356.800 | | E(IMPR)=95.063 E(VDW )=23.902 E(CDIH)=77.241 E(NOE )=23.951 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1624.367 E(kin)=810.498 temperature=1010.808 | | Etotal =813.870 grad(E)=63.679 E(BOND)=257.412 E(ANGL)=377.284 | | E(IMPR)=81.288 E(VDW )=24.092 E(CDIH)=61.218 E(NOE )=12.576 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1604.363 E(kin)=787.777 temperature=982.472 | | Etotal =816.586 grad(E)=64.844 E(BOND)=276.572 E(ANGL)=367.470 | | E(IMPR)=68.352 E(VDW )=22.843 E(CDIH)=55.218 E(NOE )=26.131 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1601.145 E(kin)=758.344 temperature=945.765 | | Etotal =842.801 grad(E)=68.494 E(BOND)=275.832 E(ANGL)=388.673 | | E(IMPR)=70.177 E(VDW )=23.263 E(CDIH)=67.316 E(NOE )=17.539 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1612.689 E(kin)=819.058 temperature=1021.484 | | Etotal =793.631 grad(E)=63.443 E(BOND)=240.623 E(ANGL)=363.829 | | E(IMPR)=65.238 E(VDW )=23.134 E(CDIH)=73.634 E(NOE )=27.174 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1630.177 E(kin)=780.269 temperature=973.108 | | Etotal =849.908 grad(E)=66.845 E(BOND)=283.941 E(ANGL)=371.739 | | E(IMPR)=77.435 E(VDW )=23.528 E(CDIH)=68.048 E(NOE )=25.217 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1607.137 E(kin)=840.337 temperature=1048.021 | | Etotal =766.800 grad(E)=61.356 E(BOND)=259.781 E(ANGL)=336.434 | | E(IMPR)=60.665 E(VDW )=27.110 E(CDIH)=65.321 E(NOE )=17.490 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1612.386 E(kin)=820.296 temperature=1023.028 | | Etotal =792.089 grad(E)=64.030 E(BOND)=227.986 E(ANGL)=381.216 | | E(IMPR)=74.022 E(VDW )=27.891 E(CDIH)=64.419 E(NOE )=16.555 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1642.537 E(kin)=764.854 temperature=953.883 | | Etotal =877.683 grad(E)=68.123 E(BOND)=289.844 E(ANGL)=374.215 | | E(IMPR)=86.952 E(VDW )=29.684 E(CDIH)=79.945 E(NOE )=17.044 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1652.508 E(kin)=803.679 temperature=1002.304 | | Etotal =848.829 grad(E)=66.732 E(BOND)=268.786 E(ANGL)=357.768 | | E(IMPR)=97.791 E(VDW )=31.646 E(CDIH)=61.391 E(NOE )=31.446 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1641.345 E(kin)=803.992 temperature=1002.694 | | Etotal =837.353 grad(E)=64.673 E(BOND)=279.961 E(ANGL)=356.657 | | E(IMPR)=90.731 E(VDW )=29.809 E(CDIH)=58.868 E(NOE )=21.327 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1629.208 E(kin)=803.542 temperature=1002.134 | | Etotal =825.666 grad(E)=63.266 E(BOND)=265.838 E(ANGL)=354.813 | | E(IMPR)=94.261 E(VDW )=29.865 E(CDIH)=55.739 E(NOE )=25.152 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1617.317 E(kin)=849.588 temperature=1059.560 | | Etotal =767.729 grad(E)=63.206 E(BOND)=241.259 E(ANGL)=360.355 | | E(IMPR)=65.748 E(VDW )=27.604 E(CDIH)=64.214 E(NOE )=8.548 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1613.065 E(kin)=798.824 temperature=996.249 | | Etotal =814.242 grad(E)=64.003 E(BOND)=241.262 E(ANGL)=384.529 | | E(IMPR)=85.210 E(VDW )=27.362 E(CDIH)=65.131 E(NOE )=10.747 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1605.038 E(kin)=773.911 temperature=965.179 | | Etotal =831.127 grad(E)=64.161 E(BOND)=264.784 E(ANGL)=353.070 | | E(IMPR)=96.093 E(VDW )=27.174 E(CDIH)=64.999 E(NOE )=25.008 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1630.890 E(kin)=792.229 temperature=988.024 | | Etotal =838.661 grad(E)=66.747 E(BOND)=304.665 E(ANGL)=356.790 | | E(IMPR)=62.330 E(VDW )=26.323 E(CDIH)=70.154 E(NOE )=18.399 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1645.735 E(kin)=787.488 temperature=982.112 | | Etotal =858.247 grad(E)=65.093 E(BOND)=267.021 E(ANGL)=363.682 | | E(IMPR)=100.368 E(VDW )=28.251 E(CDIH)=78.448 E(NOE )=20.475 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1620.818 E(kin)=791.746 temperature=987.421 | | Etotal =829.072 grad(E)=63.595 E(BOND)=238.619 E(ANGL)=378.230 | | E(IMPR)=82.755 E(VDW )=25.934 E(CDIH)=81.291 E(NOE )=22.243 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1643.214 E(kin)=794.847 temperature=991.289 | | Etotal =848.366 grad(E)=67.858 E(BOND)=252.993 E(ANGL)=387.771 | | E(IMPR)=83.960 E(VDW )=25.163 E(CDIH)=70.457 E(NOE )=28.022 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1633.582 E(kin)=827.212 temperature=1031.653 | | Etotal =806.371 grad(E)=60.478 E(BOND)=240.042 E(ANGL)=339.267 | | E(IMPR)=98.970 E(VDW )=22.268 E(CDIH)=76.989 E(NOE )=28.835 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1625.158 E(kin)=753.936 temperature=940.268 | | Etotal =871.222 grad(E)=66.620 E(BOND)=274.656 E(ANGL)=388.601 | | E(IMPR)=93.553 E(VDW )=20.419 E(CDIH)=71.944 E(NOE )=22.049 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1595.910 E(kin)=804.519 temperature=1003.351 | | Etotal =791.391 grad(E)=63.882 E(BOND)=250.093 E(ANGL)=352.716 | | E(IMPR)=82.197 E(VDW )=19.373 E(CDIH)=65.455 E(NOE )=21.557 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1643.175 E(kin)=788.440 temperature=983.299 | | Etotal =854.735 grad(E)=63.416 E(BOND)=274.744 E(ANGL)=380.968 | | E(IMPR)=90.903 E(VDW )=18.666 E(CDIH)=73.041 E(NOE )=16.413 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1639.841 E(kin)=804.352 temperature=1003.144 | | Etotal =835.489 grad(E)=68.310 E(BOND)=276.044 E(ANGL)=367.496 | | E(IMPR)=79.681 E(VDW )=16.115 E(CDIH)=77.516 E(NOE )=18.636 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1621.231 E(kin)=799.328 temperature=996.878 | | Etotal =821.903 grad(E)=68.028 E(BOND)=295.008 E(ANGL)=327.917 | | E(IMPR)=80.699 E(VDW )=17.039 E(CDIH)=75.016 E(NOE )=26.224 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1620.909 E(kin)=785.458 temperature=979.579 | | Etotal =835.452 grad(E)=67.116 E(BOND)=243.634 E(ANGL)=409.347 | | E(IMPR)=75.482 E(VDW )=16.889 E(CDIH)=76.670 E(NOE )=13.429 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1625.014 E(kin)=829.439 temperature=1034.430 | | Etotal =795.575 grad(E)=64.154 E(BOND)=245.476 E(ANGL)=377.132 | | E(IMPR)=73.230 E(VDW )=17.353 E(CDIH)=65.860 E(NOE )=16.523 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1645.396 E(kin)=806.789 temperature=1006.183 | | Etotal =838.606 grad(E)=64.694 E(BOND)=254.374 E(ANGL)=393.979 | | E(IMPR)=88.690 E(VDW )=17.924 E(CDIH)=64.320 E(NOE )=19.318 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1643.831 E(kin)=774.141 temperature=965.466 | | Etotal =869.690 grad(E)=64.502 E(BOND)=261.759 E(ANGL)=409.040 | | E(IMPR)=91.748 E(VDW )=19.410 E(CDIH)=66.710 E(NOE )=21.023 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1647.725 E(kin)=807.862 temperature=1007.521 | | Etotal =839.862 grad(E)=66.891 E(BOND)=280.906 E(ANGL)=364.791 | | E(IMPR)=81.401 E(VDW )=20.702 E(CDIH)=69.344 E(NOE )=22.718 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1668.251 E(kin)=801.782 temperature=999.939 | | Etotal =866.469 grad(E)=66.105 E(BOND)=278.040 E(ANGL)=366.246 | | E(IMPR)=97.656 E(VDW )=23.522 E(CDIH)=80.228 E(NOE )=20.777 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1667.193 E(kin)=835.713 temperature=1042.255 | | Etotal =831.480 grad(E)=66.269 E(BOND)=245.870 E(ANGL)=375.700 | | E(IMPR)=90.359 E(VDW )=21.731 E(CDIH)=81.549 E(NOE )=16.270 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1662.538 E(kin)=793.513 temperature=989.626 | | Etotal =869.025 grad(E)=69.522 E(BOND)=296.278 E(ANGL)=385.417 | | E(IMPR)=69.959 E(VDW )=20.853 E(CDIH)=82.360 E(NOE )=14.157 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1652.964 E(kin)=812.992 temperature=1013.919 | | Etotal =839.971 grad(E)=66.870 E(BOND)=260.727 E(ANGL)=370.437 | | E(IMPR)=104.168 E(VDW )=18.819 E(CDIH)=71.777 E(NOE )=14.043 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1640.430 E(kin)=809.031 temperature=1008.979 | | Etotal =831.399 grad(E)=65.895 E(BOND)=243.163 E(ANGL)=401.138 | | E(IMPR)=87.730 E(VDW )=17.489 E(CDIH)=71.070 E(NOE )=10.809 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1628.617 E(kin)=775.663 temperature=967.364 | | Etotal =852.953 grad(E)=66.800 E(BOND)=252.739 E(ANGL)=386.500 | | E(IMPR)=89.888 E(VDW )=16.276 E(CDIH)=80.372 E(NOE )=27.178 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1617.234 E(kin)=801.443 temperature=999.516 | | Etotal =815.790 grad(E)=64.544 E(BOND)=257.283 E(ANGL)=357.314 | | E(IMPR)=81.904 E(VDW )=17.611 E(CDIH)=82.536 E(NOE )=19.143 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1635.857 E(kin)=835.850 temperature=1042.426 | | Etotal =800.007 grad(E)=63.298 E(BOND)=263.008 E(ANGL)=351.413 | | E(IMPR)=66.247 E(VDW )=18.081 E(CDIH)=76.314 E(NOE )=24.944 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1637.303 E(kin)=813.206 temperature=1014.186 | | Etotal =824.096 grad(E)=64.477 E(BOND)=257.321 E(ANGL)=378.925 | | E(IMPR)=83.491 E(VDW )=16.267 E(CDIH)=74.386 E(NOE )=13.706 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1622.621 E(kin)=795.189 temperature=991.715 | | Etotal =827.432 grad(E)=63.375 E(BOND)=263.780 E(ANGL)=381.820 | | E(IMPR)=62.695 E(VDW )=14.746 E(CDIH)=92.667 E(NOE )=11.723 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1644.007 E(kin)=800.847 temperature=998.773 | | Etotal =843.159 grad(E)=64.454 E(BOND)=248.427 E(ANGL)=386.131 | | E(IMPR)=69.102 E(VDW )=17.441 E(CDIH)=102.066 E(NOE )=19.991 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1658.547 E(kin)=772.285 temperature=963.151 | | Etotal =886.262 grad(E)=67.963 E(BOND)=275.620 E(ANGL)=402.171 | | E(IMPR)=78.488 E(VDW )=17.989 E(CDIH)=96.233 E(NOE )=15.761 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1623.059 E(kin)=823.963 temperature=1027.602 | | Etotal =799.095 grad(E)=63.678 E(BOND)=255.029 E(ANGL)=351.536 | | E(IMPR)=80.852 E(VDW )=18.771 E(CDIH)=84.782 E(NOE )=8.126 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1608.795 E(kin)=780.916 temperature=973.915 | | Etotal =827.879 grad(E)=63.762 E(BOND)=256.838 E(ANGL)=367.913 | | E(IMPR)=68.289 E(VDW )=18.954 E(CDIH)=102.291 E(NOE )=13.594 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1611.147 E(kin)=810.095 temperature=1010.306 | | Etotal =801.052 grad(E)=61.528 E(BOND)=252.464 E(ANGL)=356.121 | | E(IMPR)=78.082 E(VDW )=17.736 E(CDIH)=81.833 E(NOE )=14.817 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1618.743 E(kin)=802.462 temperature=1000.786 | | Etotal =816.281 grad(E)=64.704 E(BOND)=249.041 E(ANGL)=379.594 | | E(IMPR)=78.187 E(VDW )=17.631 E(CDIH)=75.808 E(NOE )=16.020 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1619.781 E(kin)=765.209 temperature=954.326 | | Etotal =854.572 grad(E)=64.884 E(BOND)=270.481 E(ANGL)=383.071 | | E(IMPR)=84.779 E(VDW )=18.770 E(CDIH)=85.133 E(NOE )=12.338 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1622.987 E(kin)=822.076 temperature=1025.248 | | Etotal =800.910 grad(E)=63.432 E(BOND)=241.659 E(ANGL)=367.213 | | E(IMPR)=76.833 E(VDW )=17.234 E(CDIH)=75.491 E(NOE )=22.479 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1619.632 E(kin)=837.158 temperature=1044.057 | | Etotal =782.475 grad(E)=63.446 E(BOND)=245.701 E(ANGL)=333.761 | | E(IMPR)=88.789 E(VDW )=16.589 E(CDIH)=77.740 E(NOE )=19.894 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1654.179 E(kin)=838.561 temperature=1045.807 | | Etotal =815.618 grad(E)=62.981 E(BOND)=267.323 E(ANGL)=346.692 | | E(IMPR)=79.445 E(VDW )=14.646 E(CDIH)=92.422 E(NOE )=15.090 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1648.917 E(kin)=800.869 temperature=998.800 | | Etotal =848.048 grad(E)=61.467 E(BOND)=271.934 E(ANGL)=375.477 | | E(IMPR)=85.134 E(VDW )=15.331 E(CDIH)=82.128 E(NOE )=18.045 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1638.111 E(kin)=881.802 temperature=1099.735 | | Etotal =756.309 grad(E)=61.965 E(BOND)=206.223 E(ANGL)=356.573 | | E(IMPR)=98.359 E(VDW )=15.304 E(CDIH)=68.263 E(NOE )=11.588 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1610.690 E(kin)=759.746 temperature=947.513 | | Etotal =850.944 grad(E)=63.991 E(BOND)=266.141 E(ANGL)=377.123 | | E(IMPR)=98.974 E(VDW )=15.448 E(CDIH)=69.286 E(NOE )=23.972 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1608.487 E(kin)=845.886 temperature=1054.942 | | Etotal =762.601 grad(E)=60.884 E(BOND)=237.586 E(ANGL)=345.033 | | E(IMPR)=73.173 E(VDW )=19.235 E(CDIH)=69.880 E(NOE )=17.693 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1638.846 E(kin)=818.247 temperature=1020.473 | | Etotal =820.598 grad(E)=64.393 E(BOND)=270.183 E(ANGL)=350.079 | | E(IMPR)=82.523 E(VDW )=22.166 E(CDIH)=71.670 E(NOE )=23.976 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1673.486 E(kin)=762.119 temperature=950.472 | | Etotal =911.367 grad(E)=67.237 E(BOND)=269.082 E(ANGL)=415.125 | | E(IMPR)=113.168 E(VDW )=24.130 E(CDIH)=74.818 E(NOE )=15.044 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1623.608 E(kin)=787.505 temperature=982.133 | | Etotal =836.102 grad(E)=62.549 E(BOND)=260.725 E(ANGL)=369.461 | | E(IMPR)=81.778 E(VDW )=23.726 E(CDIH)=85.344 E(NOE )=15.069 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1658.954 E(kin)=740.110 temperature=923.024 | | Etotal =918.844 grad(E)=67.090 E(BOND)=293.697 E(ANGL)=374.336 | | E(IMPR)=112.065 E(VDW )=20.353 E(CDIH)=83.736 E(NOE )=34.657 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1629.843 E(kin)=805.092 temperature=1004.067 | | Etotal =824.751 grad(E)=61.507 E(BOND)=248.664 E(ANGL)=353.956 | | E(IMPR)=88.797 E(VDW )=18.208 E(CDIH)=80.350 E(NOE )=34.775 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1658.810 E(kin)=826.223 temperature=1030.420 | | Etotal =832.587 grad(E)=63.067 E(BOND)=236.593 E(ANGL)=360.802 | | E(IMPR)=111.411 E(VDW )=19.081 E(CDIH)=72.823 E(NOE )=31.878 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1668.356 E(kin)=821.410 temperature=1024.418 | | Etotal =846.946 grad(E)=64.236 E(BOND)=271.091 E(ANGL)=346.028 | | E(IMPR)=89.657 E(VDW )=20.470 E(CDIH)=91.396 E(NOE )=28.304 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1666.146 E(kin)=804.821 temperature=1003.728 | | Etotal =861.325 grad(E)=67.872 E(BOND)=293.143 E(ANGL)=350.009 | | E(IMPR)=71.915 E(VDW )=21.552 E(CDIH)=102.590 E(NOE )=22.115 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1624.614 E(kin)=804.829 temperature=1003.739 | | Etotal =819.785 grad(E)=65.070 E(BOND)=266.354 E(ANGL)=352.268 | | E(IMPR)=82.913 E(VDW )=23.344 E(CDIH)=71.914 E(NOE )=22.993 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1625.489 E(kin)=801.943 temperature=1000.139 | | Etotal =823.545 grad(E)=63.899 E(BOND)=254.383 E(ANGL)=364.489 | | E(IMPR)=81.784 E(VDW )=27.818 E(CDIH)=67.197 E(NOE )=27.875 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1653.360 E(kin)=824.616 temperature=1028.416 | | Etotal =828.744 grad(E)=62.626 E(BOND)=242.142 E(ANGL)=369.851 | | E(IMPR)=95.243 E(VDW )=30.848 E(CDIH)=73.330 E(NOE )=17.330 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1631.546 E(kin)=778.498 temperature=970.899 | | Etotal =853.048 grad(E)=66.924 E(BOND)=292.164 E(ANGL)=328.487 | | E(IMPR)=99.804 E(VDW )=32.648 E(CDIH)=80.899 E(NOE )=19.046 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1631.385 E(kin)=803.059 temperature=1001.531 | | Etotal =828.326 grad(E)=65.060 E(BOND)=242.571 E(ANGL)=368.143 | | E(IMPR)=73.246 E(VDW )=32.032 E(CDIH)=90.331 E(NOE )=22.003 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1663.395 E(kin)=779.233 temperature=971.816 | | Etotal =884.162 grad(E)=65.969 E(BOND)=271.634 E(ANGL)=378.659 | | E(IMPR)=93.846 E(VDW )=30.934 E(CDIH)=88.435 E(NOE )=20.654 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1645.112 E(kin)=803.476 temperature=1002.051 | | Etotal =841.636 grad(E)=65.359 E(BOND)=247.700 E(ANGL)=360.235 | | E(IMPR)=82.426 E(VDW )=29.040 E(CDIH)=96.547 E(NOE )=25.687 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1638.798 E(kin)=781.716 temperature=974.913 | | Etotal =857.082 grad(E)=63.970 E(BOND)=265.415 E(ANGL)=352.819 | | E(IMPR)=96.498 E(VDW )=24.786 E(CDIH)=94.737 E(NOE )=22.826 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1647.038 E(kin)=814.904 temperature=1016.303 | | Etotal =832.134 grad(E)=62.117 E(BOND)=237.477 E(ANGL)=366.528 | | E(IMPR)=95.405 E(VDW )=24.722 E(CDIH)=77.041 E(NOE )=30.962 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1642.474 E(kin)=804.351 temperature=1003.142 | | Etotal =838.123 grad(E)=65.677 E(BOND)=249.810 E(ANGL)=381.421 | | E(IMPR)=83.072 E(VDW )=24.351 E(CDIH)=67.093 E(NOE )=32.376 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1634.946 E(kin)=765.011 temperature=954.079 | | Etotal =869.935 grad(E)=64.801 E(BOND)=250.352 E(ANGL)=415.951 | | E(IMPR)=78.964 E(VDW )=22.615 E(CDIH)=71.977 E(NOE )=30.076 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1644.651 E(kin)=749.490 temperature=934.722 | | Etotal =895.162 grad(E)=66.672 E(BOND)=268.452 E(ANGL)=392.592 | | E(IMPR)=101.431 E(VDW )=23.826 E(CDIH)=74.148 E(NOE )=34.713 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1639.922 E(kin)=749.649 temperature=934.921 | | Etotal =890.273 grad(E)=68.703 E(BOND)=273.969 E(ANGL)=413.659 | | E(IMPR)=83.239 E(VDW )=23.121 E(CDIH)=69.894 E(NOE )=26.391 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1647.682 E(kin)=765.911 temperature=955.202 | | Etotal =881.771 grad(E)=66.441 E(BOND)=274.814 E(ANGL)=384.885 | | E(IMPR)=88.228 E(VDW )=20.713 E(CDIH)=80.187 E(NOE )=32.944 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1649.180 E(kin)=840.446 temperature=1048.157 | | Etotal =808.735 grad(E)=64.813 E(BOND)=242.551 E(ANGL)=378.339 | | E(IMPR)=66.505 E(VDW )=20.934 E(CDIH)=80.641 E(NOE )=19.764 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1645.613 E(kin)=783.128 temperature=976.675 | | Etotal =862.484 grad(E)=69.032 E(BOND)=291.048 E(ANGL)=374.201 | | E(IMPR)=83.758 E(VDW )=18.871 E(CDIH)=65.643 E(NOE )=28.963 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1647.176 E(kin)=804.440 temperature=1003.253 | | Etotal =842.736 grad(E)=64.333 E(BOND)=258.413 E(ANGL)=397.201 | | E(IMPR)=60.356 E(VDW )=18.339 E(CDIH)=67.130 E(NOE )=41.298 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1629.319 E(kin)=770.603 temperature=961.053 | | Etotal =858.716 grad(E)=67.522 E(BOND)=274.333 E(ANGL)=383.855 | | E(IMPR)=89.665 E(VDW )=18.323 E(CDIH)=62.648 E(NOE )=29.893 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1632.228 E(kin)=832.861 temperature=1038.698 | | Etotal =799.367 grad(E)=65.398 E(BOND)=253.845 E(ANGL)=360.800 | | E(IMPR)=76.054 E(VDW )=18.505 E(CDIH)=66.235 E(NOE )=23.928 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1652.222 E(kin)=821.246 temperature=1024.212 | | Etotal =830.976 grad(E)=67.281 E(BOND)=260.153 E(ANGL)=374.153 | | E(IMPR)=78.801 E(VDW )=18.839 E(CDIH)=76.408 E(NOE )=22.621 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1663.926 E(kin)=785.363 temperature=979.461 | | Etotal =878.563 grad(E)=66.098 E(BOND)=246.089 E(ANGL)=400.037 | | E(IMPR)=121.563 E(VDW )=19.966 E(CDIH)=71.222 E(NOE )=19.687 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1635.829 E(kin)=828.249 temperature=1032.947 | | Etotal =807.580 grad(E)=68.110 E(BOND)=278.611 E(ANGL)=328.133 | | E(IMPR)=80.965 E(VDW )=19.748 E(CDIH)=85.879 E(NOE )=14.244 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1647.099 E(kin)=765.851 temperature=955.127 | | Etotal =881.249 grad(E)=66.678 E(BOND)=276.948 E(ANGL)=375.428 | | E(IMPR)=103.345 E(VDW )=18.418 E(CDIH)=85.965 E(NOE )=21.144 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1646.110 E(kin)=771.188 temperature=961.783 | | Etotal =874.922 grad(E)=69.676 E(BOND)=301.974 E(ANGL)=374.675 | | E(IMPR)=88.762 E(VDW )=17.415 E(CDIH)=70.712 E(NOE )=21.385 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1638.176 E(kin)=748.389 temperature=933.350 | | Etotal =889.787 grad(E)=70.272 E(BOND)=312.677 E(ANGL)=384.276 | | E(IMPR)=78.921 E(VDW )=16.605 E(CDIH)=86.208 E(NOE )=11.100 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1650.208 E(kin)=786.040 temperature=980.306 | | Etotal =864.167 grad(E)=69.158 E(BOND)=260.626 E(ANGL)=397.906 | | E(IMPR)=85.669 E(VDW )=17.132 E(CDIH)=84.327 E(NOE )=18.507 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1628.235 E(kin)=732.377 temperature=913.379 | | Etotal =895.859 grad(E)=68.966 E(BOND)=281.138 E(ANGL)=386.704 | | E(IMPR)=97.705 E(VDW )=16.603 E(CDIH)=86.103 E(NOE )=27.606 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1656.904 E(kin)=802.849 temperature=1001.269 | | Etotal =854.055 grad(E)=66.767 E(BOND)=268.476 E(ANGL)=390.505 | | E(IMPR)=71.061 E(VDW )=17.232 E(CDIH)=81.609 E(NOE )=25.171 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1653.542 E(kin)=754.959 temperature=941.543 | | Etotal =898.583 grad(E)=68.656 E(BOND)=306.144 E(ANGL)=382.346 | | E(IMPR)=94.933 E(VDW )=17.532 E(CDIH)=76.350 E(NOE )=21.278 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1633.791 E(kin)=781.176 temperature=974.239 | | Etotal =852.615 grad(E)=70.036 E(BOND)=317.502 E(ANGL)=351.272 | | E(IMPR)=64.949 E(VDW )=19.530 E(CDIH)=69.944 E(NOE )=29.418 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1672.629 E(kin)=785.048 temperature=979.069 | | Etotal =887.580 grad(E)=72.437 E(BOND)=310.279 E(ANGL)=393.200 | | E(IMPR)=64.985 E(VDW )=20.118 E(CDIH)=76.396 E(NOE )=22.602 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1664.180 E(kin)=820.814 temperature=1023.674 | | Etotal =843.366 grad(E)=67.977 E(BOND)=291.631 E(ANGL)=346.844 | | E(IMPR)=84.572 E(VDW )=19.908 E(CDIH)=79.797 E(NOE )=20.614 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1658.807 E(kin)=829.187 temperature=1034.116 | | Etotal =829.620 grad(E)=70.226 E(BOND)=291.489 E(ANGL)=351.300 | | E(IMPR)=71.692 E(VDW )=16.931 E(CDIH)=77.570 E(NOE )=20.638 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1665.921 E(kin)=781.564 temperature=974.723 | | Etotal =884.357 grad(E)=72.570 E(BOND)=314.979 E(ANGL)=361.007 | | E(IMPR)=85.442 E(VDW )=15.871 E(CDIH)=83.290 E(NOE )=23.768 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1636.370 E(kin)=799.255 temperature=996.786 | | Etotal =837.116 grad(E)=68.971 E(BOND)=247.638 E(ANGL)=397.720 | | E(IMPR)=88.022 E(VDW )=14.703 E(CDIH)=80.670 E(NOE )=8.362 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1640.335 E(kin)=795.441 temperature=992.030 | | Etotal =844.894 grad(E)=70.011 E(BOND)=283.510 E(ANGL)=363.180 | | E(IMPR)=81.102 E(VDW )=14.905 E(CDIH)=86.547 E(NOE )=15.650 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1615.138 E(kin)=793.834 temperature=990.025 | | Etotal =821.304 grad(E)=67.656 E(BOND)=276.974 E(ANGL)=361.948 | | E(IMPR)=73.995 E(VDW )=15.856 E(CDIH)=81.324 E(NOE )=11.207 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2811.129 E(kin)=777.556 temperature=969.725 | | Etotal =2033.573 grad(E)=147.290 E(BOND)=275.026 E(ANGL)=932.046 | | E(IMPR)=712.499 E(VDW )=16.208 E(CDIH)=77.072 E(NOE )=20.722 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1843.210 E(kin)=827.257 temperature=1031.710 | | Etotal =1015.953 grad(E)=104.057 E(BOND)=308.845 E(ANGL)=403.800 | | E(IMPR)=166.160 E(VDW )=16.288 E(CDIH)=85.812 E(NOE )=35.049 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1793.756 E(kin)=789.065 temperature=984.078 | | Etotal =1004.691 grad(E)=108.710 E(BOND)=322.245 E(ANGL)=394.574 | | E(IMPR)=176.311 E(VDW )=16.656 E(CDIH)=81.143 E(NOE )=13.763 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1789.387 E(kin)=781.815 temperature=975.036 | | Etotal =1007.572 grad(E)=106.642 E(BOND)=290.838 E(ANGL)=384.922 | | E(IMPR)=206.800 E(VDW )=17.474 E(CDIH)=87.786 E(NOE )=19.753 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1770.601 E(kin)=897.018 temperature=1118.712 | | Etotal =873.583 grad(E)=95.248 E(BOND)=242.925 E(ANGL)=371.618 | | E(IMPR)=133.752 E(VDW )=18.294 E(CDIH)=89.123 E(NOE )=17.870 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1749.559 E(kin)=806.559 temperature=1005.896 | | Etotal =943.000 grad(E)=93.450 E(BOND)=252.921 E(ANGL)=406.637 | | E(IMPR)=163.103 E(VDW )=16.973 E(CDIH)=91.657 E(NOE )=11.709 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1753.856 E(kin)=816.626 temperature=1018.451 | | Etotal =937.230 grad(E)=95.340 E(BOND)=251.693 E(ANGL)=422.454 | | E(IMPR)=133.219 E(VDW )=17.270 E(CDIH)=91.799 E(NOE )=20.795 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1792.323 E(kin)=799.604 temperature=997.222 | | Etotal =992.719 grad(E)=102.211 E(BOND)=289.294 E(ANGL)=412.349 | | E(IMPR)=156.733 E(VDW )=17.710 E(CDIH)=99.875 E(NOE )=16.758 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1781.780 E(kin)=808.795 temperature=1008.684 | | Etotal =972.985 grad(E)=100.065 E(BOND)=308.815 E(ANGL)=388.690 | | E(IMPR)=152.397 E(VDW )=18.007 E(CDIH)=90.216 E(NOE )=14.862 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1767.987 E(kin)=799.344 temperature=996.897 | | Etotal =968.643 grad(E)=95.817 E(BOND)=283.610 E(ANGL)=422.990 | | E(IMPR)=135.764 E(VDW )=18.245 E(CDIH)=87.253 E(NOE )=20.781 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1776.611 E(kin)=810.146 temperature=1010.369 | | Etotal =966.465 grad(E)=104.534 E(BOND)=258.476 E(ANGL)=431.597 | | E(IMPR)=160.353 E(VDW )=18.684 E(CDIH)=80.187 E(NOE )=17.167 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1757.545 E(kin)=781.314 temperature=974.412 | | Etotal =976.231 grad(E)=102.884 E(BOND)=251.608 E(ANGL)=447.807 | | E(IMPR)=161.509 E(VDW )=19.169 E(CDIH)=82.883 E(NOE )=13.256 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1771.559 E(kin)=836.192 temperature=1042.853 | | Etotal =935.367 grad(E)=100.933 E(BOND)=273.232 E(ANGL)=397.224 | | E(IMPR)=138.973 E(VDW )=18.367 E(CDIH)=89.142 E(NOE )=18.429 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1767.175 E(kin)=770.361 temperature=960.752 | | Etotal =996.813 grad(E)=101.934 E(BOND)=289.837 E(ANGL)=451.857 | | E(IMPR)=141.706 E(VDW )=16.544 E(CDIH)=80.288 E(NOE )=16.582 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1770.559 E(kin)=819.628 temperature=1022.194 | | Etotal =950.932 grad(E)=104.524 E(BOND)=282.496 E(ANGL)=437.613 | | E(IMPR)=126.047 E(VDW )=16.270 E(CDIH)=76.585 E(NOE )=11.920 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1764.287 E(kin)=780.581 temperature=973.498 | | Etotal =983.705 grad(E)=102.833 E(BOND)=241.521 E(ANGL)=484.745 | | E(IMPR)=139.839 E(VDW )=15.548 E(CDIH)=75.004 E(NOE )=27.048 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1770.614 E(kin)=786.631 temperature=981.043 | | Etotal =983.983 grad(E)=100.510 E(BOND)=277.387 E(ANGL)=443.744 | | E(IMPR)=150.917 E(VDW )=15.467 E(CDIH)=69.926 E(NOE )=26.542 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1769.748 E(kin)=820.261 temperature=1022.984 | | Etotal =949.486 grad(E)=95.071 E(BOND)=349.000 E(ANGL)=374.398 | | E(IMPR)=109.662 E(VDW )=17.065 E(CDIH)=70.251 E(NOE )=29.110 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1758.290 E(kin)=809.922 temperature=1010.090 | | Etotal =948.368 grad(E)=100.376 E(BOND)=300.949 E(ANGL)=400.303 | | E(IMPR)=138.172 E(VDW )=18.180 E(CDIH)=73.007 E(NOE )=17.757 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1790.430 E(kin)=834.698 temperature=1040.989 | | Etotal =955.732 grad(E)=98.534 E(BOND)=265.828 E(ANGL)=464.188 | | E(IMPR)=107.465 E(VDW )=18.853 E(CDIH)=74.420 E(NOE )=24.977 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1772.418 E(kin)=814.571 temperature=1015.887 | | Etotal =957.848 grad(E)=104.727 E(BOND)=289.694 E(ANGL)=428.246 | | E(IMPR)=125.554 E(VDW )=19.101 E(CDIH)=69.453 E(NOE )=25.799 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1780.813 E(kin)=832.302 temperature=1038.001 | | Etotal =948.511 grad(E)=98.055 E(BOND)=302.680 E(ANGL)=410.226 | | E(IMPR)=121.916 E(VDW )=19.260 E(CDIH)=73.740 E(NOE )=20.690 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1773.371 E(kin)=767.445 temperature=957.115 | | Etotal =1005.926 grad(E)=101.055 E(BOND)=315.836 E(ANGL)=416.015 | | E(IMPR)=122.987 E(VDW )=18.861 E(CDIH)=81.467 E(NOE )=50.761 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1815.151 E(kin)=797.932 temperature=995.136 | | Etotal =1017.219 grad(E)=107.688 E(BOND)=298.291 E(ANGL)=437.466 | | E(IMPR)=156.048 E(VDW )=18.350 E(CDIH)=77.974 E(NOE )=29.090 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1769.829 E(kin)=834.165 temperature=1040.324 | | Etotal =935.664 grad(E)=99.383 E(BOND)=322.222 E(ANGL)=369.684 | | E(IMPR)=126.436 E(VDW )=18.392 E(CDIH)=73.033 E(NOE )=25.898 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1765.564 E(kin)=810.169 temperature=1010.398 | | Etotal =955.395 grad(E)=99.071 E(BOND)=278.909 E(ANGL)=429.740 | | E(IMPR)=126.216 E(VDW )=17.481 E(CDIH)=81.332 E(NOE )=21.716 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1753.964 E(kin)=840.740 temperature=1048.524 | | Etotal =913.224 grad(E)=96.871 E(BOND)=287.468 E(ANGL)=398.804 | | E(IMPR)=112.507 E(VDW )=16.924 E(CDIH)=73.941 E(NOE )=23.581 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1744.240 E(kin)=843.419 temperature=1051.865 | | Etotal =900.821 grad(E)=97.027 E(BOND)=284.491 E(ANGL)=410.985 | | E(IMPR)=91.949 E(VDW )=17.174 E(CDIH)=77.607 E(NOE )=18.616 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1742.819 E(kin)=762.259 temperature=950.647 | | Etotal =980.560 grad(E)=100.541 E(BOND)=290.474 E(ANGL)=440.389 | | E(IMPR)=127.257 E(VDW )=15.563 E(CDIH)=77.804 E(NOE )=29.074 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1766.239 E(kin)=761.976 temperature=950.294 | | Etotal =1004.263 grad(E)=104.354 E(BOND)=338.913 E(ANGL)=408.371 | | E(IMPR)=136.785 E(VDW )=14.775 E(CDIH)=81.579 E(NOE )=23.841 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1728.419 E(kin)=783.919 temperature=977.661 | | Etotal =944.500 grad(E)=101.133 E(BOND)=313.417 E(ANGL)=387.047 | | E(IMPR)=139.909 E(VDW )=14.037 E(CDIH)=64.308 E(NOE )=25.781 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1732.407 E(kin)=797.637 temperature=994.769 | | Etotal =934.770 grad(E)=101.716 E(BOND)=271.951 E(ANGL)=393.135 | | E(IMPR)=159.502 E(VDW )=14.794 E(CDIH)=66.497 E(NOE )=28.891 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1771.698 E(kin)=787.080 temperature=981.602 | | Etotal =984.619 grad(E)=108.770 E(BOND)=324.415 E(ANGL)=440.377 | | E(IMPR)=105.543 E(VDW )=15.834 E(CDIH)=74.555 E(NOE )=23.894 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1751.409 E(kin)=821.339 temperature=1024.328 | | Etotal =930.070 grad(E)=99.365 E(BOND)=298.542 E(ANGL)=370.392 | | E(IMPR)=133.349 E(VDW )=16.912 E(CDIH)=84.661 E(NOE )=26.214 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1731.527 E(kin)=850.762 temperature=1061.024 | | Etotal =880.764 grad(E)=96.418 E(BOND)=270.766 E(ANGL)=374.069 | | E(IMPR)=131.837 E(VDW )=17.505 E(CDIH)=69.302 E(NOE )=17.285 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1748.530 E(kin)=863.514 temperature=1076.927 | | Etotal =885.017 grad(E)=96.271 E(BOND)=277.987 E(ANGL)=373.796 | | E(IMPR)=124.617 E(VDW )=18.086 E(CDIH)=69.852 E(NOE )=20.678 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1744.448 E(kin)=809.961 temperature=1010.138 | | Etotal =934.488 grad(E)=99.081 E(BOND)=319.848 E(ANGL)=394.063 | | E(IMPR)=114.872 E(VDW )=18.566 E(CDIH)=69.896 E(NOE )=17.242 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1756.790 E(kin)=807.711 temperature=1007.332 | | Etotal =949.079 grad(E)=102.923 E(BOND)=280.259 E(ANGL)=444.902 | | E(IMPR)=118.191 E(VDW )=17.292 E(CDIH)=75.834 E(NOE )=12.601 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1767.536 E(kin)=828.663 temperature=1033.463 | | Etotal =938.872 grad(E)=102.855 E(BOND)=305.003 E(ANGL)=418.399 | | E(IMPR)=105.339 E(VDW )=18.558 E(CDIH)=73.289 E(NOE )=18.285 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1759.167 E(kin)=779.852 temperature=972.589 | | Etotal =979.315 grad(E)=103.706 E(BOND)=301.972 E(ANGL)=452.839 | | E(IMPR)=103.652 E(VDW )=18.845 E(CDIH)=73.377 E(NOE )=28.630 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1763.388 E(kin)=765.825 temperature=955.095 | | Etotal =997.563 grad(E)=103.377 E(BOND)=320.799 E(ANGL)=447.102 | | E(IMPR)=114.191 E(VDW )=17.336 E(CDIH)=75.546 E(NOE )=22.590 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1769.615 E(kin)=804.598 temperature=1003.451 | | Etotal =965.017 grad(E)=103.408 E(BOND)=290.945 E(ANGL)=434.035 | | E(IMPR)=114.470 E(VDW )=16.773 E(CDIH)=91.176 E(NOE )=17.618 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1747.965 E(kin)=806.948 temperature=1006.381 | | Etotal =941.017 grad(E)=99.664 E(BOND)=292.992 E(ANGL)=422.967 | | E(IMPR)=106.312 E(VDW )=17.067 E(CDIH)=76.040 E(NOE )=25.640 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1752.387 E(kin)=809.710 temperature=1009.825 | | Etotal =942.677 grad(E)=101.422 E(BOND)=321.186 E(ANGL)=386.304 | | E(IMPR)=132.416 E(VDW )=16.487 E(CDIH)=66.438 E(NOE )=19.846 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1766.648 E(kin)=825.604 temperature=1029.648 | | Etotal =941.044 grad(E)=101.336 E(BOND)=275.547 E(ANGL)=431.392 | | E(IMPR)=116.563 E(VDW )=16.377 E(CDIH)=70.199 E(NOE )=30.966 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1780.781 E(kin)=784.743 temperature=978.689 | | Etotal =996.037 grad(E)=100.850 E(BOND)=341.436 E(ANGL)=425.631 | | E(IMPR)=100.967 E(VDW )=16.563 E(CDIH)=78.345 E(NOE )=33.095 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1732.557 E(kin)=770.823 temperature=961.327 | | Etotal =961.734 grad(E)=99.565 E(BOND)=307.461 E(ANGL)=420.535 | | E(IMPR)=120.971 E(VDW )=16.707 E(CDIH)=74.934 E(NOE )=21.126 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1764.423 E(kin)=786.068 temperature=980.341 | | Etotal =978.354 grad(E)=103.569 E(BOND)=302.795 E(ANGL)=442.528 | | E(IMPR)=121.111 E(VDW )=15.362 E(CDIH)=77.628 E(NOE )=18.930 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1757.192 E(kin)=798.250 temperature=995.533 | | Etotal =958.942 grad(E)=101.843 E(BOND)=300.108 E(ANGL)=397.707 | | E(IMPR)=143.206 E(VDW )=15.149 E(CDIH)=83.816 E(NOE )=18.955 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1751.138 E(kin)=825.591 temperature=1029.631 | | Etotal =925.547 grad(E)=95.899 E(BOND)=288.634 E(ANGL)=397.208 | | E(IMPR)=118.934 E(VDW )=14.170 E(CDIH)=90.551 E(NOE )=16.051 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1741.459 E(kin)=833.750 temperature=1039.807 | | Etotal =907.709 grad(E)=96.175 E(BOND)=300.543 E(ANGL)=401.028 | | E(IMPR)=85.660 E(VDW )=14.658 E(CDIH)=82.468 E(NOE )=23.352 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1758.861 E(kin)=789.026 temperature=984.030 | | Etotal =969.834 grad(E)=101.973 E(BOND)=299.260 E(ANGL)=424.642 | | E(IMPR)=127.576 E(VDW )=14.396 E(CDIH)=74.821 E(NOE )=29.139 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1769.290 E(kin)=776.771 temperature=968.746 | | Etotal =992.519 grad(E)=102.266 E(BOND)=311.798 E(ANGL)=437.231 | | E(IMPR)=119.269 E(VDW )=15.082 E(CDIH)=79.480 E(NOE )=29.659 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1779.232 E(kin)=770.145 temperature=960.483 | | Etotal =1009.087 grad(E)=105.006 E(BOND)=330.809 E(ANGL)=409.167 | | E(IMPR)=147.997 E(VDW )=15.649 E(CDIH)=84.738 E(NOE )=20.726 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1766.260 E(kin)=839.202 temperature=1046.606 | | Etotal =927.059 grad(E)=100.503 E(BOND)=256.701 E(ANGL)=433.297 | | E(IMPR)=120.055 E(VDW )=15.911 E(CDIH)=83.884 E(NOE )=17.211 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1768.633 E(kin)=806.368 temperature=1005.658 | | Etotal =962.265 grad(E)=101.646 E(BOND)=291.199 E(ANGL)=432.300 | | E(IMPR)=119.327 E(VDW )=16.174 E(CDIH)=89.883 E(NOE )=13.381 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1741.066 E(kin)=796.424 temperature=993.256 | | Etotal =944.642 grad(E)=99.844 E(BOND)=318.096 E(ANGL)=386.079 | | E(IMPR)=122.974 E(VDW )=17.798 E(CDIH)=84.926 E(NOE )=14.769 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1771.060 E(kin)=793.079 temperature=989.085 | | Etotal =977.981 grad(E)=104.507 E(BOND)=314.917 E(ANGL)=394.768 | | E(IMPR)=154.811 E(VDW )=17.709 E(CDIH)=80.320 E(NOE )=15.456 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1769.166 E(kin)=826.334 temperature=1030.558 | | Etotal =942.832 grad(E)=102.863 E(BOND)=295.875 E(ANGL)=416.173 | | E(IMPR)=123.744 E(VDW )=17.247 E(CDIH)=72.207 E(NOE )=17.585 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1750.456 E(kin)=849.371 temperature=1059.289 | | Etotal =901.085 grad(E)=101.923 E(BOND)=269.477 E(ANGL)=420.856 | | E(IMPR)=103.131 E(VDW )=16.490 E(CDIH)=75.327 E(NOE )=15.804 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1749.694 E(kin)=873.003 temperature=1088.761 | | Etotal =876.691 grad(E)=94.636 E(BOND)=274.070 E(ANGL)=355.757 | | E(IMPR)=128.312 E(VDW )=16.025 E(CDIH)=82.230 E(NOE )=20.298 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1759.919 E(kin)=824.753 temperature=1028.587 | | Etotal =935.166 grad(E)=101.039 E(BOND)=301.483 E(ANGL)=404.081 | | E(IMPR)=114.240 E(VDW )=16.039 E(CDIH)=74.005 E(NOE )=25.317 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1742.237 E(kin)=830.241 temperature=1035.430 | | Etotal =911.996 grad(E)=98.988 E(BOND)=323.292 E(ANGL)=374.695 | | E(IMPR)=106.392 E(VDW )=16.352 E(CDIH)=72.255 E(NOE )=19.011 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1756.748 E(kin)=820.875 temperature=1023.750 | | Etotal =935.873 grad(E)=102.891 E(BOND)=285.395 E(ANGL)=441.187 | | E(IMPR)=104.696 E(VDW )=16.533 E(CDIH)=74.848 E(NOE )=13.213 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1754.684 E(kin)=841.478 temperature=1049.445 | | Etotal =913.206 grad(E)=100.287 E(BOND)=338.821 E(ANGL)=368.321 | | E(IMPR)=87.902 E(VDW )=16.715 E(CDIH)=80.617 E(NOE )=20.830 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1741.935 E(kin)=816.251 temperature=1017.983 | | Etotal =925.684 grad(E)=97.174 E(BOND)=296.553 E(ANGL)=405.839 | | E(IMPR)=104.789 E(VDW )=17.566 E(CDIH)=81.260 E(NOE )=19.677 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1750.351 E(kin)=800.908 temperature=998.849 | | Etotal =949.443 grad(E)=101.259 E(BOND)=285.357 E(ANGL)=446.140 | | E(IMPR)=101.273 E(VDW )=18.529 E(CDIH)=83.566 E(NOE )=14.579 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1764.526 E(kin)=821.679 temperature=1024.753 | | Etotal =942.847 grad(E)=100.583 E(BOND)=269.055 E(ANGL)=425.804 | | E(IMPR)=125.392 E(VDW )=19.077 E(CDIH)=75.735 E(NOE )=27.784 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1767.168 E(kin)=771.029 temperature=961.585 | | Etotal =996.139 grad(E)=105.357 E(BOND)=329.017 E(ANGL)=409.996 | | E(IMPR)=137.860 E(VDW )=19.472 E(CDIH)=78.698 E(NOE )=21.096 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1753.363 E(kin)=821.459 temperature=1024.479 | | Etotal =931.904 grad(E)=101.096 E(BOND)=323.291 E(ANGL)=383.767 | | E(IMPR)=108.456 E(VDW )=18.703 E(CDIH)=78.661 E(NOE )=19.026 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1758.215 E(kin)=827.205 temperature=1031.645 | | Etotal =931.010 grad(E)=102.921 E(BOND)=311.558 E(ANGL)=413.909 | | E(IMPR)=101.448 E(VDW )=17.359 E(CDIH)=75.706 E(NOE )=11.030 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1751.546 E(kin)=771.042 temperature=961.601 | | Etotal =980.504 grad(E)=102.624 E(BOND)=305.588 E(ANGL)=431.132 | | E(IMPR)=123.677 E(VDW )=15.918 E(CDIH)=90.171 E(NOE )=14.018 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1774.062 E(kin)=812.622 temperature=1013.457 | | Etotal =961.439 grad(E)=102.537 E(BOND)=328.295 E(ANGL)=399.358 | | E(IMPR)=114.166 E(VDW )=15.046 E(CDIH)=86.174 E(NOE )=18.400 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1753.274 E(kin)=807.536 temperature=1007.115 | | Etotal =945.738 grad(E)=100.825 E(BOND)=312.054 E(ANGL)=403.083 | | E(IMPR)=109.539 E(VDW )=15.166 E(CDIH)=85.254 E(NOE )=20.642 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1761.608 E(kin)=828.535 temperature=1033.303 | | Etotal =933.073 grad(E)=98.038 E(BOND)=303.212 E(ANGL)=437.758 | | E(IMPR)=89.516 E(VDW )=15.984 E(CDIH)=71.118 E(NOE )=15.486 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1791.618 E(kin)=820.977 temperature=1023.877 | | Etotal =970.641 grad(E)=101.601 E(BOND)=297.704 E(ANGL)=449.356 | | E(IMPR)=108.164 E(VDW )=16.098 E(CDIH)=71.169 E(NOE )=28.151 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1760.258 E(kin)=816.273 temperature=1018.011 | | Etotal =943.984 grad(E)=98.450 E(BOND)=309.611 E(ANGL)=424.785 | | E(IMPR)=97.936 E(VDW )=16.109 E(CDIH)=76.075 E(NOE )=19.468 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1748.414 E(kin)=774.232 temperature=965.579 | | Etotal =974.182 grad(E)=100.257 E(BOND)=275.002 E(ANGL)=493.568 | | E(IMPR)=94.617 E(VDW )=16.331 E(CDIH)=75.530 E(NOE )=19.133 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1754.539 E(kin)=790.089 temperature=985.355 | | Etotal =964.450 grad(E)=100.608 E(BOND)=305.308 E(ANGL)=429.833 | | E(IMPR)=112.940 E(VDW )=16.280 E(CDIH)=69.906 E(NOE )=30.182 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1756.571 E(kin)=837.411 temperature=1044.372 | | Etotal =919.161 grad(E)=97.562 E(BOND)=286.077 E(ANGL)=428.274 | | E(IMPR)=96.676 E(VDW )=18.803 E(CDIH)=69.961 E(NOE )=19.370 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1768.878 E(kin)=815.912 temperature=1017.560 | | Etotal =952.967 grad(E)=102.593 E(BOND)=279.153 E(ANGL)=427.012 | | E(IMPR)=133.098 E(VDW )=20.960 E(CDIH)=72.470 E(NOE )=20.273 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1755.732 E(kin)=788.851 temperature=983.811 | | Etotal =966.882 grad(E)=103.218 E(BOND)=316.926 E(ANGL)=414.978 | | E(IMPR)=114.800 E(VDW )=23.177 E(CDIH)=71.112 E(NOE )=25.890 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1758.362 E(kin)=769.080 temperature=959.154 | | Etotal =989.282 grad(E)=104.986 E(BOND)=312.078 E(ANGL)=435.594 | | E(IMPR)=115.578 E(VDW )=24.838 E(CDIH)=78.923 E(NOE )=22.271 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1754.219 E(kin)=803.888 temperature=1002.564 | | Etotal =950.331 grad(E)=100.982 E(BOND)=314.896 E(ANGL)=387.067 | | E(IMPR)=117.438 E(VDW )=23.906 E(CDIH)=82.065 E(NOE )=24.958 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1733.478 E(kin)=846.548 temperature=1055.768 | | Etotal =886.930 grad(E)=93.546 E(BOND)=278.155 E(ANGL)=389.336 | | E(IMPR)=106.984 E(VDW )=22.419 E(CDIH)=76.122 E(NOE )=13.915 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1749.709 E(kin)=843.034 temperature=1051.385 | | Etotal =906.676 grad(E)=99.547 E(BOND)=279.825 E(ANGL)=414.327 | | E(IMPR)=113.310 E(VDW )=20.027 E(CDIH)=67.236 E(NOE )=11.951 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1739.364 E(kin)=811.039 temperature=1011.483 | | Etotal =928.325 grad(E)=99.653 E(BOND)=299.035 E(ANGL)=408.781 | | E(IMPR)=108.382 E(VDW )=18.537 E(CDIH)=65.819 E(NOE )=27.771 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1739.683 E(kin)=823.475 temperature=1026.993 | | Etotal =916.208 grad(E)=100.349 E(BOND)=291.971 E(ANGL)=411.235 | | E(IMPR)=110.788 E(VDW )=18.964 E(CDIH)=65.031 E(NOE )=18.219 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1721.378 E(kin)=807.700 temperature=1007.319 | | Etotal =913.678 grad(E)=97.631 E(BOND)=301.562 E(ANGL)=403.925 | | E(IMPR)=107.313 E(VDW )=19.840 E(CDIH)=66.759 E(NOE )=14.279 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1729.866 E(kin)=811.316 temperature=1011.829 | | Etotal =918.550 grad(E)=98.565 E(BOND)=300.028 E(ANGL)=408.098 | | E(IMPR)=101.458 E(VDW )=21.249 E(CDIH)=65.540 E(NOE )=22.178 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1748.172 E(kin)=817.769 temperature=1019.876 | | Etotal =930.403 grad(E)=98.515 E(BOND)=298.261 E(ANGL)=404.492 | | E(IMPR)=129.551 E(VDW )=20.777 E(CDIH)=59.954 E(NOE )=17.368 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1731.361 E(kin)=780.023 temperature=972.801 | | Etotal =951.339 grad(E)=102.131 E(BOND)=277.745 E(ANGL)=457.002 | | E(IMPR)=100.795 E(VDW )=20.182 E(CDIH)=63.023 E(NOE )=32.591 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1745.704 E(kin)=792.789 temperature=988.723 | | Etotal =952.915 grad(E)=100.552 E(BOND)=314.487 E(ANGL)=427.332 | | E(IMPR)=103.987 E(VDW )=20.949 E(CDIH)=67.726 E(NOE )=18.434 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1741.569 E(kin)=834.129 temperature=1040.280 | | Etotal =907.440 grad(E)=99.969 E(BOND)=290.732 E(ANGL)=381.397 | | E(IMPR)=124.253 E(VDW )=22.670 E(CDIH)=59.419 E(NOE )=28.970 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1732.800 E(kin)=795.594 temperature=992.220 | | Etotal =937.207 grad(E)=97.779 E(BOND)=337.811 E(ANGL)=395.825 | | E(IMPR)=100.842 E(VDW )=21.414 E(CDIH)=61.107 E(NOE )=20.208 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1732.141 E(kin)=802.558 temperature=1000.907 | | Etotal =929.582 grad(E)=99.226 E(BOND)=302.747 E(ANGL)=396.924 | | E(IMPR)=137.134 E(VDW )=20.953 E(CDIH)=55.217 E(NOE )=16.607 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1705.183 E(kin)=783.263 temperature=976.842 | | Etotal =921.920 grad(E)=96.889 E(BOND)=318.204 E(ANGL)=395.256 | | E(IMPR)=106.041 E(VDW )=20.051 E(CDIH)=52.882 E(NOE )=29.487 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1709.514 E(kin)=805.893 temperature=1005.065 | | Etotal =903.621 grad(E)=95.003 E(BOND)=286.467 E(ANGL)=398.597 | | E(IMPR)=115.142 E(VDW )=19.709 E(CDIH)=53.530 E(NOE )=30.176 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1727.589 E(kin)=796.362 temperature=993.178 | | Etotal =931.227 grad(E)=99.868 E(BOND)=321.769 E(ANGL)=410.394 | | E(IMPR)=97.537 E(VDW )=18.973 E(CDIH)=51.566 E(NOE )=30.989 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1713.930 E(kin)=771.509 temperature=962.183 | | Etotal =942.421 grad(E)=98.588 E(BOND)=310.542 E(ANGL)=426.017 | | E(IMPR)=111.372 E(VDW )=19.821 E(CDIH)=52.960 E(NOE )=21.709 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1728.111 E(kin)=798.477 temperature=995.817 | | Etotal =929.633 grad(E)=101.020 E(BOND)=319.452 E(ANGL)=400.942 | | E(IMPR)=104.205 E(VDW )=19.273 E(CDIH)=58.435 E(NOE )=27.327 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1712.744 E(kin)=798.324 temperature=995.626 | | Etotal =914.420 grad(E)=96.230 E(BOND)=289.005 E(ANGL)=412.277 | | E(IMPR)=112.848 E(VDW )=18.845 E(CDIH)=53.256 E(NOE )=28.189 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1690.733 E(kin)=763.877 temperature=952.666 | | Etotal =926.856 grad(E)=97.561 E(BOND)=295.785 E(ANGL)=426.013 | | E(IMPR)=113.369 E(VDW )=19.745 E(CDIH)=51.107 E(NOE )=20.836 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1683.778 E(kin)=785.713 temperature=979.898 | | Etotal =898.065 grad(E)=97.681 E(BOND)=303.784 E(ANGL)=402.028 | | E(IMPR)=102.113 E(VDW )=20.598 E(CDIH)=47.694 E(NOE )=21.849 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1699.385 E(kin)=811.581 temperature=1012.159 | | Etotal =887.804 grad(E)=96.521 E(BOND)=262.663 E(ANGL)=414.466 | | E(IMPR)=116.495 E(VDW )=21.280 E(CDIH)=45.246 E(NOE )=27.654 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1686.947 E(kin)=834.754 temperature=1041.060 | | Etotal =852.193 grad(E)=93.772 E(BOND)=227.944 E(ANGL)=421.488 | | E(IMPR)=110.095 E(VDW )=19.973 E(CDIH)=46.422 E(NOE )=26.271 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1685.349 E(kin)=824.563 temperature=1028.349 | | Etotal =860.787 grad(E)=98.408 E(BOND)=269.789 E(ANGL)=411.523 | | E(IMPR)=92.665 E(VDW )=19.223 E(CDIH)=50.644 E(NOE )=16.942 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1678.409 E(kin)=825.179 temperature=1029.118 | | Etotal =853.230 grad(E)=93.756 E(BOND)=303.031 E(ANGL)=348.183 | | E(IMPR)=108.503 E(VDW )=18.480 E(CDIH)=48.706 E(NOE )=26.327 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1685.599 E(kin)=810.848 temperature=1011.245 | | Etotal =874.751 grad(E)=96.427 E(BOND)=316.913 E(ANGL)=376.975 | | E(IMPR)=105.581 E(VDW )=16.807 E(CDIH)=44.325 E(NOE )=14.150 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1673.240 E(kin)=809.108 temperature=1009.075 | | Etotal =864.132 grad(E)=95.341 E(BOND)=322.133 E(ANGL)=359.002 | | E(IMPR)=101.256 E(VDW )=15.096 E(CDIH)=43.523 E(NOE )=23.122 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1693.303 E(kin)=814.815 temperature=1016.192 | | Etotal =878.488 grad(E)=97.179 E(BOND)=251.912 E(ANGL)=442.858 | | E(IMPR)=106.569 E(VDW )=14.820 E(CDIH)=40.805 E(NOE )=21.524 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1679.202 E(kin)=797.093 temperature=994.091 | | Etotal =882.109 grad(E)=92.449 E(BOND)=361.492 E(ANGL)=358.435 | | E(IMPR)=77.482 E(VDW )=14.768 E(CDIH)=46.394 E(NOE )=23.538 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1696.396 E(kin)=811.829 temperature=1012.469 | | Etotal =884.566 grad(E)=93.946 E(BOND)=298.960 E(ANGL)=393.411 | | E(IMPR)=107.734 E(VDW )=13.747 E(CDIH)=44.500 E(NOE )=26.214 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1694.759 E(kin)=780.749 temperature=973.706 | | Etotal =914.011 grad(E)=98.501 E(BOND)=320.309 E(ANGL)=416.414 | | E(IMPR)=96.144 E(VDW )=13.666 E(CDIH)=47.677 E(NOE )=19.801 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1699.591 E(kin)=859.883 temperature=1072.399 | | Etotal =839.708 grad(E)=92.628 E(BOND)=285.773 E(ANGL)=342.987 | | E(IMPR)=119.037 E(VDW )=14.750 E(CDIH)=55.617 E(NOE )=21.544 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1721.096 E(kin)=856.501 temperature=1068.181 | | Etotal =864.595 grad(E)=98.802 E(BOND)=259.596 E(ANGL)=396.910 | | E(IMPR)=116.493 E(VDW )=14.548 E(CDIH)=63.135 E(NOE )=13.913 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1713.981 E(kin)=804.544 temperature=1003.382 | | Etotal =909.437 grad(E)=98.063 E(BOND)=334.907 E(ANGL)=389.531 | | E(IMPR)=97.347 E(VDW )=14.117 E(CDIH)=60.474 E(NOE )=13.062 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1703.161 E(kin)=783.664 temperature=977.342 | | Etotal =919.497 grad(E)=96.303 E(BOND)=316.604 E(ANGL)=402.259 | | E(IMPR)=110.037 E(VDW )=14.717 E(CDIH)=53.992 E(NOE )=21.887 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1697.050 E(kin)=826.243 temperature=1030.445 | | Etotal =870.807 grad(E)=96.495 E(BOND)=255.810 E(ANGL)=435.243 | | E(IMPR)=97.101 E(VDW )=14.347 E(CDIH)=46.202 E(NOE )=22.104 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1664.979 E(kin)=843.952 temperature=1052.530 | | Etotal =821.028 grad(E)=89.474 E(BOND)=293.005 E(ANGL)=356.505 | | E(IMPR)=96.007 E(VDW )=14.145 E(CDIH)=48.431 E(NOE )=12.935 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1684.939 E(kin)=809.430 temperature=1009.477 | | Etotal =875.509 grad(E)=99.908 E(BOND)=263.542 E(ANGL)=415.723 | | E(IMPR)=108.506 E(VDW )=14.322 E(CDIH)=53.159 E(NOE )=20.257 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1692.090 E(kin)=770.833 temperature=961.340 | | Etotal =921.257 grad(E)=97.468 E(BOND)=308.356 E(ANGL)=415.692 | | E(IMPR)=98.709 E(VDW )=14.360 E(CDIH)=54.912 E(NOE )=29.228 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1721.755 E(kin)=802.499 temperature=1000.833 | | Etotal =919.255 grad(E)=96.889 E(BOND)=287.029 E(ANGL)=389.233 | | E(IMPR)=127.343 E(VDW )=13.472 E(CDIH)=58.939 E(NOE )=43.238 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1720.714 E(kin)=822.355 temperature=1025.596 | | Etotal =898.359 grad(E)=97.357 E(BOND)=316.279 E(ANGL)=369.517 | | E(IMPR)=113.746 E(VDW )=13.396 E(CDIH)=63.785 E(NOE )=21.636 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1711.429 E(kin)=812.363 temperature=1013.134 | | Etotal =899.067 grad(E)=99.583 E(BOND)=268.694 E(ANGL)=426.720 | | E(IMPR)=106.814 E(VDW )=13.347 E(CDIH)=64.429 E(NOE )=19.062 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1708.686 E(kin)=813.328 temperature=1014.337 | | Etotal =895.358 grad(E)=94.679 E(BOND)=291.812 E(ANGL)=427.009 | | E(IMPR)=89.204 E(VDW )=14.774 E(CDIH)=61.452 E(NOE )=11.107 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1730.416 E(kin)=770.568 temperature=961.009 | | Etotal =959.849 grad(E)=100.771 E(BOND)=305.833 E(ANGL)=451.419 | | E(IMPR)=105.170 E(VDW )=14.737 E(CDIH)=59.119 E(NOE )=23.570 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1720.972 E(kin)=782.789 temperature=976.251 | | Etotal =938.183 grad(E)=99.839 E(BOND)=322.488 E(ANGL)=416.518 | | E(IMPR)=100.721 E(VDW )=16.174 E(CDIH)=58.464 E(NOE )=23.818 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1707.679 E(kin)=783.263 temperature=976.842 | | Etotal =924.416 grad(E)=96.913 E(BOND)=280.587 E(ANGL)=434.794 | | E(IMPR)=110.844 E(VDW )=14.933 E(CDIH)=62.656 E(NOE )=20.600 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1691.791 E(kin)=824.377 temperature=1028.118 | | Etotal =867.414 grad(E)=93.172 E(BOND)=296.280 E(ANGL)=387.468 | | E(IMPR)=87.944 E(VDW )=13.618 E(CDIH)=65.072 E(NOE )=17.033 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1718.872 E(kin)=797.121 temperature=994.126 | | Etotal =921.751 grad(E)=96.886 E(BOND)=306.520 E(ANGL)=417.338 | | E(IMPR)=98.964 E(VDW )=14.452 E(CDIH)=61.477 E(NOE )=23.001 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1716.646 E(kin)=835.545 temperature=1042.046 | | Etotal =881.101 grad(E)=94.425 E(BOND)=307.724 E(ANGL)=381.333 | | E(IMPR)=98.646 E(VDW )=15.516 E(CDIH)=57.417 E(NOE )=20.465 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1714.535 E(kin)=834.063 temperature=1040.197 | | Etotal =880.472 grad(E)=96.773 E(BOND)=296.806 E(ANGL)=372.795 | | E(IMPR)=118.212 E(VDW )=15.764 E(CDIH)=54.109 E(NOE )=22.787 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1716.376 E(kin)=820.559 temperature=1023.356 | | Etotal =895.817 grad(E)=97.596 E(BOND)=330.209 E(ANGL)=336.072 | | E(IMPR)=132.867 E(VDW )=14.959 E(CDIH)=59.606 E(NOE )=22.104 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3971.269 E(kin)=789.375 temperature=984.465 | | Etotal =3181.894 grad(E)=110.598 E(BOND)=277.119 E(ANGL)=423.071 | | E(IMPR)=117.031 E(VDW )=9.459 E(CDIH)=2334.905 E(NOE )=20.309 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1345.106 E(kin)=772.687 temperature=963.653 | | Etotal =572.419 grad(E)=52.023 E(BOND)=106.379 E(ANGL)=268.857 | | E(IMPR)=50.946 E(VDW )=23.845 E(CDIH)=61.449 E(NOE )=60.942 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01437 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1353.838 E(kin)=772.687 temperature=963.653 | | Etotal =581.150 grad(E)=52.023 E(BOND)=106.379 E(ANGL)=268.857 | | E(IMPR)=50.946 E(VDW )=32.577 E(CDIH)=61.449 E(NOE )=60.942 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1506.347 E(kin)=698.972 temperature=871.719 | | Etotal =807.375 grad(E)=59.715 E(BOND)=153.658 E(ANGL)=308.258 | | E(IMPR)=73.868 E(VDW )=43.621 E(CDIH)=159.233 E(NOE )=68.737 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968577 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1522.537 E(kin)=698.972 temperature=871.719 | | Etotal =823.565 grad(E)=59.712 E(BOND)=153.658 E(ANGL)=308.258 | | E(IMPR)=73.868 E(VDW )=59.811 E(CDIH)=159.233 E(NOE )=68.737 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1300.471 E(kin)=641.590 temperature=800.155 | | Etotal =658.881 grad(E)=58.503 E(BOND)=147.612 E(ANGL)=300.435 | | E(IMPR)=49.335 E(VDW )=27.420 E(CDIH)=91.437 E(NOE )=42.642 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.941359 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1309.933 E(kin)=641.590 temperature=800.155 | | Etotal =668.344 grad(E)=58.504 E(BOND)=147.612 E(ANGL)=300.435 | | E(IMPR)=49.335 E(VDW )=36.882 E(CDIH)=91.437 E(NOE )=42.642 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1356.817 E(kin)=634.493 temperature=791.304 | | Etotal =722.324 grad(E)=60.273 E(BOND)=196.964 E(ANGL)=298.099 | | E(IMPR)=65.191 E(VDW )=30.225 E(CDIH)=74.432 E(NOE )=57.412 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989130 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1367.162 E(kin)=634.493 temperature=791.304 | | Etotal =732.669 grad(E)=60.278 E(BOND)=196.964 E(ANGL)=298.099 | | E(IMPR)=65.191 E(VDW )=40.571 E(CDIH)=74.432 E(NOE )=57.412 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1219.766 E(kin)=578.843 temperature=721.902 | | Etotal =640.923 grad(E)=60.688 E(BOND)=163.635 E(ANGL)=295.111 | | E(IMPR)=70.447 E(VDW )=30.495 E(CDIH)=19.666 E(NOE )=61.568 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962535 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1229.716 E(kin)=578.843 temperature=721.902 | | Etotal =650.873 grad(E)=60.694 E(BOND)=163.635 E(ANGL)=295.111 | | E(IMPR)=70.447 E(VDW )=40.444 E(CDIH)=19.666 E(NOE )=61.568 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1125.099 E(kin)=553.534 temperature=690.337 | | Etotal =571.565 grad(E)=61.513 E(BOND)=145.185 E(ANGL)=277.559 | | E(IMPR)=62.829 E(VDW )=21.287 E(CDIH)=32.033 E(NOE )=32.672 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986195 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1131.300 E(kin)=553.534 temperature=690.337 | | Etotal =577.766 grad(E)=61.522 E(BOND)=145.185 E(ANGL)=277.559 | | E(IMPR)=62.829 E(VDW )=27.488 E(CDIH)=32.033 E(NOE )=32.672 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1111.481 E(kin)=543.577 temperature=677.919 | | Etotal =567.904 grad(E)=59.714 E(BOND)=143.999 E(ANGL)=244.296 | | E(IMPR)=62.431 E(VDW )=32.166 E(CDIH)=47.684 E(NOE )=37.328 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04295 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1121.057 E(kin)=543.577 temperature=677.919 | | Etotal =577.480 grad(E)=59.717 E(BOND)=143.999 E(ANGL)=244.296 | | E(IMPR)=62.431 E(VDW )=41.742 E(CDIH)=47.684 E(NOE )=37.328 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1015.604 E(kin)=485.221 temperature=605.141 | | Etotal =530.383 grad(E)=60.925 E(BOND)=133.378 E(ANGL)=221.995 | | E(IMPR)=50.552 E(VDW )=29.681 E(CDIH)=28.560 E(NOE )=66.216 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00857 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1023.798 E(kin)=485.221 temperature=605.141 | | Etotal =538.577 grad(E)=60.921 E(BOND)=133.378 E(ANGL)=221.995 | | E(IMPR)=50.552 E(VDW )=37.876 E(CDIH)=28.560 E(NOE )=66.216 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=978.417 E(kin)=422.116 temperature=526.439 | | Etotal =556.301 grad(E)=60.877 E(BOND)=143.694 E(ANGL)=224.534 | | E(IMPR)=62.026 E(VDW )=29.594 E(CDIH)=33.166 E(NOE )=63.287 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.957162 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=986.265 E(kin)=422.116 temperature=526.439 | | Etotal =564.150 grad(E)=60.893 E(BOND)=143.694 E(ANGL)=224.534 | | E(IMPR)=62.026 E(VDW )=37.442 E(CDIH)=33.166 E(NOE )=63.287 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=896.824 E(kin)=425.046 temperature=530.094 | | Etotal =471.778 grad(E)=55.522 E(BOND)=102.050 E(ANGL)=195.597 | | E(IMPR)=56.537 E(VDW )=31.494 E(CDIH)=25.323 E(NOE )=60.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06019 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=904.888 E(kin)=425.046 temperature=530.094 | | Etotal =479.842 grad(E)=55.522 E(BOND)=102.050 E(ANGL)=195.597 | | E(IMPR)=56.537 E(VDW )=39.558 E(CDIH)=25.323 E(NOE )=60.778 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=826.441 E(kin)=369.390 temperature=460.682 | | Etotal =457.052 grad(E)=54.630 E(BOND)=120.399 E(ANGL)=193.672 | | E(IMPR)=44.921 E(VDW )=30.160 E(CDIH)=25.529 E(NOE )=42.371 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02374 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=832.552 E(kin)=369.390 temperature=460.682 | | Etotal =463.162 grad(E)=54.610 E(BOND)=120.399 E(ANGL)=193.672 | | E(IMPR)=44.921 E(VDW )=36.270 E(CDIH)=25.529 E(NOE )=42.371 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=756.534 E(kin)=317.862 temperature=396.420 | | Etotal =438.672 grad(E)=53.826 E(BOND)=100.509 E(ANGL)=173.229 | | E(IMPR)=40.503 E(VDW )=30.573 E(CDIH)=19.930 E(NOE )=73.928 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991050 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=761.856 E(kin)=317.862 temperature=396.420 | | Etotal =443.994 grad(E)=53.838 E(BOND)=100.509 E(ANGL)=173.229 | | E(IMPR)=40.503 E(VDW )=35.894 E(CDIH)=19.930 E(NOE )=73.928 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=666.890 E(kin)=267.925 temperature=334.141 | | Etotal =398.965 grad(E)=51.014 E(BOND)=114.062 E(ANGL)=149.036 | | E(IMPR)=32.161 E(VDW )=29.519 E(CDIH)=12.964 E(NOE )=61.222 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.954688 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=671.106 E(kin)=267.925 temperature=334.141 | | Etotal =403.182 grad(E)=51.026 E(BOND)=114.062 E(ANGL)=149.036 | | E(IMPR)=32.161 E(VDW )=33.736 E(CDIH)=12.964 E(NOE )=61.222 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=580.247 E(kin)=238.614 temperature=297.587 | | Etotal =341.632 grad(E)=49.514 E(BOND)=86.376 E(ANGL)=125.402 | | E(IMPR)=31.475 E(VDW )=20.572 E(CDIH)=12.804 E(NOE )=65.004 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991956 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=581.076 E(kin)=238.614 temperature=297.587 | | Etotal =342.462 grad(E)=49.515 E(BOND)=86.376 E(ANGL)=125.402 | | E(IMPR)=31.475 E(VDW )=21.402 E(CDIH)=12.804 E(NOE )=65.004 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=509.673 E(kin)=205.665 temperature=256.494 | | Etotal =304.009 grad(E)=43.216 E(BOND)=68.454 E(ANGL)=117.956 | | E(IMPR)=24.300 E(VDW )=13.698 E(CDIH)=9.023 E(NOE )=70.577 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02597 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=508.852 E(kin)=205.665 temperature=256.494 | | Etotal =303.187 grad(E)=43.239 E(BOND)=68.454 E(ANGL)=117.956 | | E(IMPR)=24.300 E(VDW )=12.877 E(CDIH)=9.023 E(NOE )=70.577 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=429.017 E(kin)=157.188 temperature=196.036 | | Etotal =271.830 grad(E)=43.309 E(BOND)=62.081 E(ANGL)=96.512 | | E(IMPR)=25.306 E(VDW )=16.771 E(CDIH)=16.147 E(NOE )=55.013 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980180 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=427.244 E(kin)=157.188 temperature=196.036 | | Etotal =270.056 grad(E)=43.281 E(BOND)=62.081 E(ANGL)=96.512 | | E(IMPR)=25.306 E(VDW )=14.998 E(CDIH)=16.147 E(NOE )=55.013 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.118 E(kin)=115.738 temperature=144.342 | | Etotal =231.380 grad(E)=38.026 E(BOND)=50.139 E(ANGL)=78.943 | | E(IMPR)=17.847 E(VDW )=7.853 E(CDIH)=15.214 E(NOE )=61.384 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962279 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=345.816 E(kin)=115.738 temperature=144.342 | | Etotal =230.078 grad(E)=38.072 E(BOND)=50.139 E(ANGL)=78.943 | | E(IMPR)=17.847 E(VDW )=6.551 E(CDIH)=15.214 E(NOE )=61.384 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=254.966 E(kin)=78.749 temperature=98.212 | | Etotal =176.217 grad(E)=30.270 E(BOND)=27.314 E(ANGL)=60.286 | | E(IMPR)=13.471 E(VDW )=5.581 E(CDIH)=13.315 E(NOE )=56.249 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982115 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =132.413 grad(E)=3.822 E(BOND)=5.156 E(ANGL)=22.971 | | E(IMPR)=3.886 E(VDW )=33.028 E(CDIH)=13.208 E(NOE )=54.165 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =125.449 grad(E)=2.115 E(BOND)=4.806 E(ANGL)=24.399 | | E(IMPR)=3.538 E(VDW )=24.456 E(CDIH)=13.594 E(NOE )=54.655 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0001 ----------------------- | Etotal =123.060 grad(E)=1.587 E(BOND)=5.143 E(ANGL)=23.759 | | E(IMPR)=3.194 E(VDW )=22.972 E(CDIH)=13.498 E(NOE )=54.493 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =121.019 grad(E)=1.429 E(BOND)=4.458 E(ANGL)=22.651 | | E(IMPR)=2.912 E(VDW )=22.411 E(CDIH)=13.218 E(NOE )=55.369 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =119.677 grad(E)=1.134 E(BOND)=4.068 E(ANGL)=21.456 | | E(IMPR)=2.842 E(VDW )=21.526 E(CDIH)=13.045 E(NOE )=56.739 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =118.723 grad(E)=0.892 E(BOND)=4.226 E(ANGL)=21.221 | | E(IMPR)=2.908 E(VDW )=20.656 E(CDIH)=12.856 E(NOE )=56.856 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =117.777 grad(E)=1.231 E(BOND)=4.183 E(ANGL)=21.356 | | E(IMPR)=2.890 E(VDW )=19.734 E(CDIH)=12.748 E(NOE )=56.868 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =116.713 grad(E)=0.930 E(BOND)=3.995 E(ANGL)=21.580 | | E(IMPR)=2.934 E(VDW )=18.567 E(CDIH)=12.454 E(NOE )=57.183 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =116.180 grad(E)=0.671 E(BOND)=4.015 E(ANGL)=21.311 | | E(IMPR)=2.930 E(VDW )=18.548 E(CDIH)=12.406 E(NOE )=56.969 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =115.818 grad(E)=0.777 E(BOND)=4.128 E(ANGL)=21.264 | | E(IMPR)=2.933 E(VDW )=18.386 E(CDIH)=12.540 E(NOE )=56.567 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =115.038 grad(E)=1.075 E(BOND)=3.970 E(ANGL)=21.249 | | E(IMPR)=2.968 E(VDW )=18.017 E(CDIH)=12.661 E(NOE )=56.173 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =114.483 grad(E)=0.791 E(BOND)=3.843 E(ANGL)=21.160 | | E(IMPR)=3.038 E(VDW )=17.677 E(CDIH)=12.698 E(NOE )=56.065 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =113.953 grad(E)=0.631 E(BOND)=3.859 E(ANGL)=20.987 | | E(IMPR)=2.931 E(VDW )=17.287 E(CDIH)=12.391 E(NOE )=56.498 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =113.540 grad(E)=0.466 E(BOND)=3.826 E(ANGL)=20.957 | | E(IMPR)=2.927 E(VDW )=16.986 E(CDIH)=12.207 E(NOE )=56.638 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.210 grad(E)=0.599 E(BOND)=3.894 E(ANGL)=20.834 | | E(IMPR)=2.941 E(VDW )=17.134 E(CDIH)=12.320 E(NOE )=56.089 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =112.910 grad(E)=0.697 E(BOND)=3.865 E(ANGL)=20.578 | | E(IMPR)=2.980 E(VDW )=17.246 E(CDIH)=12.502 E(NOE )=55.739 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =112.541 grad(E)=0.599 E(BOND)=3.810 E(ANGL)=20.281 | | E(IMPR)=2.941 E(VDW )=17.153 E(CDIH)=12.367 E(NOE )=55.990 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.279 grad(E)=0.366 E(BOND)=3.808 E(ANGL)=20.373 | | E(IMPR)=2.870 E(VDW )=16.905 E(CDIH)=12.108 E(NOE )=56.215 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0001 ----------------------- | Etotal =112.197 grad(E)=0.284 E(BOND)=3.837 E(ANGL)=20.238 | | E(IMPR)=2.897 E(VDW )=16.985 E(CDIH)=12.090 E(NOE )=56.150 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =112.105 grad(E)=0.282 E(BOND)=3.887 E(ANGL)=20.189 | | E(IMPR)=2.884 E(VDW )=16.880 E(CDIH)=12.091 E(NOE )=56.174 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.029 grad(E)=0.263 E(BOND)=3.855 E(ANGL)=20.070 | | E(IMPR)=2.847 E(VDW )=16.919 E(CDIH)=11.988 E(NOE )=56.351 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =111.946 grad(E)=0.285 E(BOND)=3.761 E(ANGL)=20.068 | | E(IMPR)=2.815 E(VDW )=16.843 E(CDIH)=11.936 E(NOE )=56.524 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.886 grad(E)=0.275 E(BOND)=3.736 E(ANGL)=20.025 | | E(IMPR)=2.840 E(VDW )=16.729 E(CDIH)=11.952 E(NOE )=56.604 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.800 grad(E)=0.288 E(BOND)=3.701 E(ANGL)=20.002 | | E(IMPR)=2.874 E(VDW )=16.834 E(CDIH)=11.851 E(NOE )=56.537 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =111.734 grad(E)=0.245 E(BOND)=3.665 E(ANGL)=19.954 | | E(IMPR)=2.882 E(VDW )=16.868 E(CDIH)=11.691 E(NOE )=56.673 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =111.661 grad(E)=0.265 E(BOND)=3.690 E(ANGL)=20.081 | | E(IMPR)=2.888 E(VDW )=16.651 E(CDIH)=11.789 E(NOE )=56.563 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =111.601 grad(E)=0.286 E(BOND)=3.719 E(ANGL)=20.140 | | E(IMPR)=2.879 E(VDW )=16.621 E(CDIH)=11.825 E(NOE )=56.417 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =111.532 grad(E)=0.235 E(BOND)=3.727 E(ANGL)=19.994 | | E(IMPR)=2.895 E(VDW )=16.671 E(CDIH)=11.767 E(NOE )=56.479 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =111.464 grad(E)=0.364 E(BOND)=3.733 E(ANGL)=19.979 | | E(IMPR)=2.936 E(VDW )=16.609 E(CDIH)=11.704 E(NOE )=56.503 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =111.366 grad(E)=0.262 E(BOND)=3.713 E(ANGL)=20.077 | | E(IMPR)=2.961 E(VDW )=16.485 E(CDIH)=11.674 E(NOE )=56.457 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =111.310 grad(E)=0.241 E(BOND)=3.757 E(ANGL)=20.203 | | E(IMPR)=2.991 E(VDW )=16.380 E(CDIH)=11.766 E(NOE )=56.214 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =111.245 grad(E)=0.419 E(BOND)=3.714 E(ANGL)=20.099 | | E(IMPR)=3.034 E(VDW )=16.432 E(CDIH)=11.831 E(NOE )=56.135 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =111.093 grad(E)=0.517 E(BOND)=3.754 E(ANGL)=19.901 | | E(IMPR)=3.031 E(VDW )=16.393 E(CDIH)=11.937 E(NOE )=56.076 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =110.857 grad(E)=0.529 E(BOND)=3.785 E(ANGL)=19.950 | | E(IMPR)=3.059 E(VDW )=16.289 E(CDIH)=12.008 E(NOE )=55.766 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =110.649 grad(E)=0.458 E(BOND)=3.787 E(ANGL)=20.067 | | E(IMPR)=3.078 E(VDW )=15.976 E(CDIH)=12.129 E(NOE )=55.612 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.484 grad(E)=0.376 E(BOND)=3.759 E(ANGL)=20.143 | | E(IMPR)=3.111 E(VDW )=15.892 E(CDIH)=12.127 E(NOE )=55.451 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =110.363 grad(E)=0.370 E(BOND)=3.753 E(ANGL)=20.047 | | E(IMPR)=3.130 E(VDW )=15.935 E(CDIH)=12.087 E(NOE )=55.410 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =110.249 grad(E)=0.493 E(BOND)=3.707 E(ANGL)=20.295 | | E(IMPR)=3.091 E(VDW )=15.765 E(CDIH)=11.993 E(NOE )=55.398 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =110.164 grad(E)=0.267 E(BOND)=3.705 E(ANGL)=20.424 | | E(IMPR)=3.112 E(VDW )=15.771 E(CDIH)=11.872 E(NOE )=55.280 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.100 grad(E)=0.200 E(BOND)=3.704 E(ANGL)=20.313 | | E(IMPR)=3.140 E(VDW )=15.750 E(CDIH)=11.869 E(NOE )=55.324 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.069 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.069 E(NOE)= 40.933 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.821253E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.528 Energy= 0.013 C= 1.000 Equil= -70.065 Delta= -6.537 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.942 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.820 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.849 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.84907 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.369041E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.519 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.518536 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.380 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.379701 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_84.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_84.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 85.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 131360594. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.01692 -0.08906 0.28267 ang. mom. [amu A/ps] : 35723.72712 -28062.77767 -71706.68337 kin. ener. [Kcal/mol] : 2.83273 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1576.263 E(kin)=796.735 temperature=993.644 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1918.949 E(kin)=790.093 temperature=985.360 | | Etotal =1128.856 grad(E)=57.709 E(BOND)=220.047 E(ANGL)=371.968 | | E(IMPR)=103.293 E(VDW )=11.967 E(CDIH)=136.311 E(NOE )=285.270 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1884.306 E(kin)=826.097 temperature=1030.263 | | Etotal =1058.209 grad(E)=56.267 E(BOND)=213.625 E(ANGL)=380.919 | | E(IMPR)=71.884 E(VDW )=12.993 E(CDIH)=108.858 E(NOE )=269.929 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1768.488 E(kin)=802.328 temperature=1000.619 | | Etotal =966.161 grad(E)=53.041 E(BOND)=209.651 E(ANGL)=391.741 | | E(IMPR)=82.242 E(VDW )=14.646 E(CDIH)=93.489 E(NOE )=174.391 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1755.535 E(kin)=781.730 temperature=974.931 | | Etotal =973.805 grad(E)=54.433 E(BOND)=193.153 E(ANGL)=398.258 | | E(IMPR)=83.695 E(VDW )=17.203 E(CDIH)=101.125 E(NOE )=180.370 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1790.283 E(kin)=840.993 temperature=1048.840 | | Etotal =949.290 grad(E)=54.142 E(BOND)=189.042 E(ANGL)=341.725 | | E(IMPR)=95.835 E(VDW )=16.819 E(CDIH)=108.105 E(NOE )=197.763 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1739.077 E(kin)=810.954 temperature=1011.377 | | Etotal =928.123 grad(E)=53.298 E(BOND)=184.722 E(ANGL)=355.949 | | E(IMPR)=106.093 E(VDW )=18.363 E(CDIH)=93.455 E(NOE )=169.541 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1697.424 E(kin)=768.207 temperature=958.066 | | Etotal =929.216 grad(E)=53.918 E(BOND)=164.631 E(ANGL)=403.156 | | E(IMPR)=79.320 E(VDW )=18.568 E(CDIH)=115.457 E(NOE )=148.084 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1733.647 E(kin)=803.602 temperature=1002.208 | | Etotal =930.045 grad(E)=53.920 E(BOND)=172.617 E(ANGL)=372.202 | | E(IMPR)=103.310 E(VDW )=17.166 E(CDIH)=97.908 E(NOE )=166.843 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1725.586 E(kin)=808.533 temperature=1008.358 | | Etotal =917.053 grad(E)=53.212 E(BOND)=173.056 E(ANGL)=370.137 | | E(IMPR)=93.367 E(VDW )=16.580 E(CDIH)=84.946 E(NOE )=178.967 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1691.234 E(kin)=773.719 temperature=964.940 | | Etotal =917.515 grad(E)=53.459 E(BOND)=183.482 E(ANGL)=384.296 | | E(IMPR)=85.607 E(VDW )=17.096 E(CDIH)=95.075 E(NOE )=151.958 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1678.587 E(kin)=785.309 temperature=979.394 | | Etotal =893.279 grad(E)=52.678 E(BOND)=188.530 E(ANGL)=355.079 | | E(IMPR)=97.423 E(VDW )=16.529 E(CDIH)=82.224 E(NOE )=153.492 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1693.840 E(kin)=765.236 temperature=954.360 | | Etotal =928.604 grad(E)=54.378 E(BOND)=184.853 E(ANGL)=386.189 | | E(IMPR)=112.590 E(VDW )=16.814 E(CDIH)=89.371 E(NOE )=138.787 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1668.117 E(kin)=813.892 temperature=1015.041 | | Etotal =854.225 grad(E)=49.292 E(BOND)=175.601 E(ANGL)=333.537 | | E(IMPR)=84.215 E(VDW )=16.962 E(CDIH)=107.599 E(NOE )=136.312 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1694.267 E(kin)=781.824 temperature=975.047 | | Etotal =912.443 grad(E)=51.243 E(BOND)=202.902 E(ANGL)=338.321 | | E(IMPR)=96.545 E(VDW )=17.741 E(CDIH)=115.492 E(NOE )=141.441 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1778.915 E(kin)=754.206 temperature=940.605 | | Etotal =1024.709 grad(E)=54.700 E(BOND)=207.457 E(ANGL)=397.715 | | E(IMPR)=104.595 E(VDW )=19.062 E(CDIH)=125.855 E(NOE )=170.024 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1761.822 E(kin)=843.969 temperature=1052.552 | | Etotal =917.852 grad(E)=54.401 E(BOND)=206.387 E(ANGL)=350.938 | | E(IMPR)=69.239 E(VDW )=19.081 E(CDIH)=121.030 E(NOE )=151.178 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1728.949 E(kin)=806.454 temperature=1005.765 | | Etotal =922.495 grad(E)=54.103 E(BOND)=209.746 E(ANGL)=364.707 | | E(IMPR)=86.148 E(VDW )=19.702 E(CDIH)=98.751 E(NOE )=143.441 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1664.757 E(kin)=811.719 temperature=1012.331 | | Etotal =853.038 grad(E)=49.874 E(BOND)=144.107 E(ANGL)=403.399 | | E(IMPR)=86.641 E(VDW )=24.395 E(CDIH)=80.311 E(NOE )=114.186 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1645.252 E(kin)=834.505 temperature=1040.748 | | Etotal =810.747 grad(E)=51.414 E(BOND)=177.045 E(ANGL)=341.681 | | E(IMPR)=83.645 E(VDW )=24.826 E(CDIH)=88.910 E(NOE )=94.641 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1603.878 E(kin)=810.459 temperature=1010.760 | | Etotal =793.419 grad(E)=51.586 E(BOND)=185.086 E(ANGL)=334.895 | | E(IMPR)=95.058 E(VDW )=25.471 E(CDIH)=122.552 E(NOE )=30.356 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1697.381 E(kin)=794.518 temperature=990.879 | | Etotal =902.862 grad(E)=55.068 E(BOND)=214.386 E(ANGL)=372.915 | | E(IMPR)=103.076 E(VDW )=23.974 E(CDIH)=150.498 E(NOE )=38.013 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1625.422 E(kin)=829.489 temperature=1034.492 | | Etotal =795.933 grad(E)=51.231 E(BOND)=186.987 E(ANGL)=357.468 | | E(IMPR)=91.007 E(VDW )=24.382 E(CDIH)=117.250 E(NOE )=18.839 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1620.614 E(kin)=747.184 temperature=931.847 | | Etotal =873.429 grad(E)=53.902 E(BOND)=189.165 E(ANGL)=409.122 | | E(IMPR)=114.204 E(VDW )=27.585 E(CDIH)=106.854 E(NOE )=26.500 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1612.177 E(kin)=807.427 temperature=1006.978 | | Etotal =804.750 grad(E)=51.124 E(BOND)=178.314 E(ANGL)=372.644 | | E(IMPR)=85.414 E(VDW )=32.577 E(CDIH)=94.687 E(NOE )=41.114 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1621.396 E(kin)=782.772 temperature=976.230 | | Etotal =838.624 grad(E)=52.746 E(BOND)=183.443 E(ANGL)=383.935 | | E(IMPR)=99.372 E(VDW )=34.988 E(CDIH)=98.439 E(NOE )=38.448 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1624.020 E(kin)=764.176 temperature=953.038 | | Etotal =859.844 grad(E)=51.929 E(BOND)=205.029 E(ANGL)=381.875 | | E(IMPR)=81.530 E(VDW )=37.309 E(CDIH)=107.663 E(NOE )=46.437 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1597.212 E(kin)=757.785 temperature=945.067 | | Etotal =839.427 grad(E)=52.587 E(BOND)=192.264 E(ANGL)=408.439 | | E(IMPR)=77.658 E(VDW )=33.770 E(CDIH)=94.680 E(NOE )=32.617 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1573.158 E(kin)=791.758 temperature=987.437 | | Etotal =781.400 grad(E)=50.429 E(BOND)=184.880 E(ANGL)=372.714 | | E(IMPR)=100.956 E(VDW )=28.469 E(CDIH)=68.799 E(NOE )=25.582 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1542.905 E(kin)=838.305 temperature=1045.488 | | Etotal =704.600 grad(E)=52.518 E(BOND)=185.936 E(ANGL)=315.225 | | E(IMPR)=76.739 E(VDW )=28.554 E(CDIH)=65.835 E(NOE )=32.310 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1486.708 E(kin)=751.958 temperature=937.800 | | Etotal =734.750 grad(E)=52.906 E(BOND)=204.602 E(ANGL)=328.645 | | E(IMPR)=64.424 E(VDW )=36.454 E(CDIH)=57.874 E(NOE )=42.752 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1562.319 E(kin)=797.879 temperature=995.071 | | Etotal =764.440 grad(E)=54.044 E(BOND)=187.278 E(ANGL)=357.934 | | E(IMPR)=94.459 E(VDW )=36.506 E(CDIH)=57.837 E(NOE )=30.425 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1511.055 E(kin)=807.200 temperature=1006.696 | | Etotal =703.855 grad(E)=51.568 E(BOND)=172.779 E(ANGL)=331.835 | | E(IMPR)=85.038 E(VDW )=31.323 E(CDIH)=44.057 E(NOE )=38.823 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1563.591 E(kin)=785.457 temperature=979.579 | | Etotal =778.134 grad(E)=52.653 E(BOND)=194.235 E(ANGL)=361.652 | | E(IMPR)=88.903 E(VDW )=29.033 E(CDIH)=58.780 E(NOE )=45.531 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1589.012 E(kin)=784.655 temperature=978.578 | | Etotal =804.357 grad(E)=52.815 E(BOND)=226.163 E(ANGL)=323.117 | | E(IMPR)=107.888 E(VDW )=29.038 E(CDIH)=68.087 E(NOE )=50.064 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1637.685 E(kin)=810.421 temperature=1010.712 | | Etotal =827.264 grad(E)=54.665 E(BOND)=204.297 E(ANGL)=371.554 | | E(IMPR)=95.677 E(VDW )=27.978 E(CDIH)=57.506 E(NOE )=70.253 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1589.580 E(kin)=810.872 temperature=1011.275 | | Etotal =778.708 grad(E)=53.811 E(BOND)=202.743 E(ANGL)=384.459 | | E(IMPR)=82.577 E(VDW )=24.842 E(CDIH)=47.013 E(NOE )=37.074 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1583.929 E(kin)=798.765 temperature=996.176 | | Etotal =785.164 grad(E)=53.830 E(BOND)=211.561 E(ANGL)=366.300 | | E(IMPR)=92.967 E(VDW )=22.220 E(CDIH)=48.720 E(NOE )=43.395 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1605.985 E(kin)=822.856 temperature=1026.220 | | Etotal =783.129 grad(E)=51.786 E(BOND)=176.940 E(ANGL)=384.827 | | E(IMPR)=113.104 E(VDW )=23.599 E(CDIH)=59.147 E(NOE )=25.513 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1578.839 E(kin)=783.428 temperature=977.048 | | Etotal =795.411 grad(E)=55.368 E(BOND)=207.585 E(ANGL)=388.721 | | E(IMPR)=87.072 E(VDW )=26.088 E(CDIH)=63.213 E(NOE )=22.733 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1573.265 E(kin)=812.003 temperature=1012.685 | | Etotal =761.261 grad(E)=52.278 E(BOND)=198.110 E(ANGL)=358.967 | | E(IMPR)=84.516 E(VDW )=27.367 E(CDIH)=57.216 E(NOE )=35.086 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1544.902 E(kin)=786.344 temperature=980.685 | | Etotal =758.558 grad(E)=53.184 E(BOND)=192.141 E(ANGL)=355.924 | | E(IMPR)=109.050 E(VDW )=28.646 E(CDIH)=46.428 E(NOE )=26.369 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1517.667 E(kin)=786.480 temperature=980.854 | | Etotal =731.187 grad(E)=54.357 E(BOND)=231.513 E(ANGL)=329.115 | | E(IMPR)=83.441 E(VDW )=25.974 E(CDIH)=41.139 E(NOE )=20.004 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1598.588 E(kin)=747.542 temperature=932.293 | | Etotal =851.046 grad(E)=56.726 E(BOND)=204.837 E(ANGL)=422.266 | | E(IMPR)=102.998 E(VDW )=24.998 E(CDIH)=52.007 E(NOE )=43.940 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1593.806 E(kin)=797.374 temperature=994.440 | | Etotal =796.432 grad(E)=56.260 E(BOND)=226.168 E(ANGL)=372.080 | | E(IMPR)=90.460 E(VDW )=21.224 E(CDIH)=61.580 E(NOE )=24.920 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1542.515 E(kin)=786.406 temperature=980.762 | | Etotal =756.108 grad(E)=54.766 E(BOND)=198.150 E(ANGL)=368.666 | | E(IMPR)=72.296 E(VDW )=19.851 E(CDIH)=61.958 E(NOE )=35.186 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1560.292 E(kin)=779.405 temperature=972.031 | | Etotal =780.887 grad(E)=57.484 E(BOND)=230.399 E(ANGL)=336.328 | | E(IMPR)=88.340 E(VDW )=20.819 E(CDIH)=57.944 E(NOE )=47.058 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1573.612 E(kin)=832.601 temperature=1038.374 | | Etotal =741.011 grad(E)=56.362 E(BOND)=197.571 E(ANGL)=357.850 | | E(IMPR)=83.635 E(VDW )=19.565 E(CDIH)=51.227 E(NOE )=31.163 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1532.163 E(kin)=768.491 temperature=958.420 | | Etotal =763.672 grad(E)=56.753 E(BOND)=194.268 E(ANGL)=385.607 | | E(IMPR)=95.375 E(VDW )=15.931 E(CDIH)=50.398 E(NOE )=22.093 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1504.399 E(kin)=800.019 temperature=997.739 | | Etotal =704.380 grad(E)=53.666 E(BOND)=205.761 E(ANGL)=321.220 | | E(IMPR)=89.053 E(VDW )=15.360 E(CDIH)=50.937 E(NOE )=22.049 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1557.201 E(kin)=753.213 temperature=939.366 | | Etotal =803.987 grad(E)=57.141 E(BOND)=224.368 E(ANGL)=366.327 | | E(IMPR)=95.966 E(VDW )=18.101 E(CDIH)=66.400 E(NOE )=32.826 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1586.775 E(kin)=825.329 temperature=1029.305 | | Etotal =761.445 grad(E)=54.367 E(BOND)=196.230 E(ANGL)=364.449 | | E(IMPR)=90.235 E(VDW )=20.947 E(CDIH)=63.623 E(NOE )=25.961 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1611.325 E(kin)=792.096 temperature=987.858 | | Etotal =819.229 grad(E)=55.407 E(BOND)=207.991 E(ANGL)=416.757 | | E(IMPR)=79.583 E(VDW )=23.921 E(CDIH)=59.691 E(NOE )=31.285 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1660.629 E(kin)=860.158 temperature=1072.741 | | Etotal =800.472 grad(E)=57.618 E(BOND)=238.471 E(ANGL)=343.338 | | E(IMPR)=92.077 E(VDW )=25.770 E(CDIH)=59.239 E(NOE )=41.577 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1597.259 E(kin)=777.208 temperature=969.291 | | Etotal =820.051 grad(E)=56.874 E(BOND)=210.531 E(ANGL)=405.154 | | E(IMPR)=82.075 E(VDW )=29.064 E(CDIH)=66.797 E(NOE )=26.430 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1566.103 E(kin)=777.099 temperature=969.155 | | Etotal =789.005 grad(E)=54.727 E(BOND)=196.913 E(ANGL)=365.509 | | E(IMPR)=104.237 E(VDW )=31.083 E(CDIH)=66.832 E(NOE )=24.431 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1601.691 E(kin)=841.921 temperature=1049.997 | | Etotal =759.770 grad(E)=54.976 E(BOND)=179.678 E(ANGL)=330.733 | | E(IMPR)=104.635 E(VDW )=38.418 E(CDIH)=82.671 E(NOE )=23.634 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1636.870 E(kin)=829.970 temperature=1035.093 | | Etotal =806.900 grad(E)=54.775 E(BOND)=210.970 E(ANGL)=356.893 | | E(IMPR)=93.232 E(VDW )=44.394 E(CDIH)=83.409 E(NOE )=18.002 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1637.700 E(kin)=817.609 temperature=1019.676 | | Etotal =820.091 grad(E)=54.979 E(BOND)=235.983 E(ANGL)=348.241 | | E(IMPR)=73.312 E(VDW )=43.380 E(CDIH)=91.269 E(NOE )=27.906 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1649.379 E(kin)=758.673 temperature=946.175 | | Etotal =890.706 grad(E)=59.649 E(BOND)=222.304 E(ANGL)=403.649 | | E(IMPR)=103.172 E(VDW )=41.835 E(CDIH)=100.723 E(NOE )=19.023 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1644.773 E(kin)=828.047 temperature=1032.695 | | Etotal =816.726 grad(E)=56.477 E(BOND)=222.742 E(ANGL)=355.420 | | E(IMPR)=98.617 E(VDW )=37.294 E(CDIH)=89.793 E(NOE )=12.859 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1632.672 E(kin)=818.359 temperature=1020.612 | | Etotal =814.313 grad(E)=55.981 E(BOND)=235.789 E(ANGL)=344.845 | | E(IMPR)=89.438 E(VDW )=33.564 E(CDIH)=94.449 E(NOE )=16.229 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1634.975 E(kin)=797.725 temperature=994.878 | | Etotal =837.250 grad(E)=57.816 E(BOND)=219.894 E(ANGL)=368.745 | | E(IMPR)=96.794 E(VDW )=35.622 E(CDIH)=87.974 E(NOE )=28.223 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1660.418 E(kin)=845.266 temperature=1054.169 | | Etotal =815.153 grad(E)=55.553 E(BOND)=204.204 E(ANGL)=367.337 | | E(IMPR)=100.220 E(VDW )=36.014 E(CDIH)=74.183 E(NOE )=33.194 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1606.340 E(kin)=838.102 temperature=1045.235 | | Etotal =768.238 grad(E)=55.366 E(BOND)=202.901 E(ANGL)=365.789 | | E(IMPR)=86.401 E(VDW )=32.732 E(CDIH)=60.939 E(NOE )=19.476 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1584.979 E(kin)=796.908 temperature=993.859 | | Etotal =788.071 grad(E)=57.355 E(BOND)=234.083 E(ANGL)=363.764 | | E(IMPR)=86.301 E(VDW )=28.536 E(CDIH)=64.254 E(NOE )=11.132 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1610.414 E(kin)=811.216 temperature=1011.704 | | Etotal =799.198 grad(E)=54.589 E(BOND)=207.094 E(ANGL)=406.223 | | E(IMPR)=87.626 E(VDW )=27.903 E(CDIH)=54.311 E(NOE )=16.040 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1625.634 E(kin)=773.387 temperature=964.526 | | Etotal =852.246 grad(E)=58.885 E(BOND)=241.971 E(ANGL)=401.433 | | E(IMPR)=93.414 E(VDW )=30.840 E(CDIH)=47.404 E(NOE )=37.184 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1637.043 E(kin)=799.947 temperature=997.650 | | Etotal =837.096 grad(E)=57.882 E(BOND)=228.838 E(ANGL)=383.773 | | E(IMPR)=92.625 E(VDW )=32.795 E(CDIH)=60.087 E(NOE )=38.978 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1647.687 E(kin)=800.302 temperature=998.092 | | Etotal =847.385 grad(E)=61.852 E(BOND)=256.015 E(ANGL)=379.786 | | E(IMPR)=88.197 E(VDW )=32.740 E(CDIH)=49.023 E(NOE )=41.625 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1590.169 E(kin)=800.417 temperature=998.235 | | Etotal =789.753 grad(E)=56.782 E(BOND)=198.479 E(ANGL)=369.312 | | E(IMPR)=124.168 E(VDW )=30.212 E(CDIH)=40.177 E(NOE )=27.404 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1594.314 E(kin)=783.710 temperature=977.400 | | Etotal =810.604 grad(E)=60.603 E(BOND)=208.728 E(ANGL)=434.871 | | E(IMPR)=66.945 E(VDW )=26.262 E(CDIH)=54.692 E(NOE )=19.107 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1571.510 E(kin)=798.965 temperature=996.425 | | Etotal =772.545 grad(E)=57.281 E(BOND)=196.172 E(ANGL)=397.193 | | E(IMPR)=78.967 E(VDW )=26.285 E(CDIH)=54.921 E(NOE )=19.009 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1535.481 E(kin)=787.155 temperature=981.697 | | Etotal =748.326 grad(E)=56.915 E(BOND)=225.264 E(ANGL)=336.497 | | E(IMPR)=85.584 E(VDW )=27.117 E(CDIH)=47.895 E(NOE )=25.969 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1586.359 E(kin)=795.152 temperature=991.669 | | Etotal =791.208 grad(E)=58.739 E(BOND)=250.559 E(ANGL)=355.392 | | E(IMPR)=93.936 E(VDW )=28.204 E(CDIH)=45.712 E(NOE )=17.405 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1603.288 E(kin)=801.930 temperature=1000.122 | | Etotal =801.358 grad(E)=59.797 E(BOND)=225.527 E(ANGL)=384.518 | | E(IMPR)=100.174 E(VDW )=27.228 E(CDIH)=43.430 E(NOE )=20.483 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1571.915 E(kin)=823.594 temperature=1027.141 | | Etotal =748.321 grad(E)=56.685 E(BOND)=239.751 E(ANGL)=353.346 | | E(IMPR)=69.750 E(VDW )=25.511 E(CDIH)=41.350 E(NOE )=18.613 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1587.483 E(kin)=827.941 temperature=1032.562 | | Etotal =759.542 grad(E)=55.042 E(BOND)=215.824 E(ANGL)=337.550 | | E(IMPR)=88.392 E(VDW )=25.332 E(CDIH)=48.771 E(NOE )=43.673 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1625.229 E(kin)=788.955 temperature=983.941 | | Etotal =836.275 grad(E)=59.968 E(BOND)=225.309 E(ANGL)=415.998 | | E(IMPR)=111.927 E(VDW )=27.026 E(CDIH)=38.765 E(NOE )=17.249 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1595.510 E(kin)=823.738 temperature=1027.320 | | Etotal =771.772 grad(E)=57.089 E(BOND)=204.152 E(ANGL)=373.937 | | E(IMPR)=106.589 E(VDW )=31.535 E(CDIH)=39.727 E(NOE )=15.832 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1623.249 E(kin)=785.179 temperature=979.232 | | Etotal =838.070 grad(E)=57.905 E(BOND)=205.066 E(ANGL)=409.235 | | E(IMPR)=116.385 E(VDW )=35.032 E(CDIH)=48.838 E(NOE )=23.513 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1620.980 E(kin)=783.170 temperature=976.726 | | Etotal =837.810 grad(E)=58.376 E(BOND)=239.518 E(ANGL)=374.861 | | E(IMPR)=108.169 E(VDW )=35.751 E(CDIH)=47.477 E(NOE )=32.034 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1617.546 E(kin)=799.619 temperature=997.241 | | Etotal =817.927 grad(E)=61.370 E(BOND)=236.814 E(ANGL)=384.657 | | E(IMPR)=84.160 E(VDW )=35.325 E(CDIH)=48.729 E(NOE )=28.243 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1603.393 E(kin)=784.770 temperature=978.722 | | Etotal =818.623 grad(E)=56.721 E(BOND)=227.711 E(ANGL)=387.854 | | E(IMPR)=91.377 E(VDW )=34.151 E(CDIH)=52.987 E(NOE )=24.543 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1590.626 E(kin)=827.965 temperature=1032.592 | | Etotal =762.661 grad(E)=58.742 E(BOND)=245.406 E(ANGL)=353.925 | | E(IMPR)=65.070 E(VDW )=35.185 E(CDIH)=37.854 E(NOE )=25.222 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1564.837 E(kin)=777.640 temperature=969.830 | | Etotal =787.197 grad(E)=56.211 E(BOND)=224.522 E(ANGL)=389.972 | | E(IMPR)=64.435 E(VDW )=38.631 E(CDIH)=36.236 E(NOE )=33.400 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1574.269 E(kin)=818.035 temperature=1020.207 | | Etotal =756.235 grad(E)=58.597 E(BOND)=228.376 E(ANGL)=357.650 | | E(IMPR)=64.295 E(VDW )=40.019 E(CDIH)=34.895 E(NOE )=31.000 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1579.164 E(kin)=810.544 temperature=1010.866 | | Etotal =768.620 grad(E)=57.596 E(BOND)=219.884 E(ANGL)=374.932 | | E(IMPR)=83.752 E(VDW )=37.809 E(CDIH)=27.761 E(NOE )=24.481 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1572.446 E(kin)=821.313 temperature=1024.296 | | Etotal =751.133 grad(E)=55.809 E(BOND)=193.689 E(ANGL)=374.753 | | E(IMPR)=69.011 E(VDW )=36.605 E(CDIH)=30.336 E(NOE )=46.739 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1592.678 E(kin)=796.654 temperature=993.543 | | Etotal =796.023 grad(E)=58.449 E(BOND)=245.831 E(ANGL)=379.664 | | E(IMPR)=50.690 E(VDW )=35.652 E(CDIH)=51.828 E(NOE )=32.358 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1612.790 E(kin)=780.694 temperature=973.639 | | Etotal =832.096 grad(E)=59.848 E(BOND)=237.153 E(ANGL)=389.692 | | E(IMPR)=86.072 E(VDW )=31.993 E(CDIH)=50.113 E(NOE )=37.072 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1576.865 E(kin)=796.710 temperature=993.612 | | Etotal =780.156 grad(E)=58.166 E(BOND)=215.590 E(ANGL)=376.204 | | E(IMPR)=105.403 E(VDW )=31.608 E(CDIH)=36.547 E(NOE )=14.804 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1575.619 E(kin)=826.259 temperature=1030.464 | | Etotal =749.360 grad(E)=59.014 E(BOND)=251.277 E(ANGL)=336.462 | | E(IMPR)=83.291 E(VDW )=27.957 E(CDIH)=30.696 E(NOE )=19.678 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1550.717 E(kin)=806.982 temperature=1006.424 | | Etotal =743.734 grad(E)=58.064 E(BOND)=220.777 E(ANGL)=365.388 | | E(IMPR)=70.981 E(VDW )=26.311 E(CDIH)=38.882 E(NOE )=21.396 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1551.834 E(kin)=812.819 temperature=1013.703 | | Etotal =739.015 grad(E)=58.218 E(BOND)=226.911 E(ANGL)=345.197 | | E(IMPR)=77.464 E(VDW )=23.282 E(CDIH)=49.008 E(NOE )=17.153 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1554.656 E(kin)=796.619 temperature=993.499 | | Etotal =758.036 grad(E)=57.337 E(BOND)=207.538 E(ANGL)=386.314 | | E(IMPR)=79.598 E(VDW )=21.764 E(CDIH)=39.909 E(NOE )=22.913 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1553.429 E(kin)=727.267 temperature=907.007 | | Etotal =826.162 grad(E)=63.305 E(BOND)=265.452 E(ANGL)=372.401 | | E(IMPR)=85.560 E(VDW )=20.136 E(CDIH)=52.967 E(NOE )=29.646 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1605.404 E(kin)=814.878 temperature=1016.271 | | Etotal =790.525 grad(E)=59.875 E(BOND)=236.988 E(ANGL)=351.634 | | E(IMPR)=97.204 E(VDW )=19.531 E(CDIH)=45.264 E(NOE )=39.904 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1594.120 E(kin)=790.860 temperature=986.317 | | Etotal =803.260 grad(E)=59.897 E(BOND)=240.282 E(ANGL)=370.740 | | E(IMPR)=93.813 E(VDW )=19.362 E(CDIH)=43.098 E(NOE )=35.964 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1593.131 E(kin)=765.939 temperature=955.236 | | Etotal =827.192 grad(E)=60.580 E(BOND)=235.256 E(ANGL)=391.715 | | E(IMPR)=110.949 E(VDW )=18.235 E(CDIH)=46.086 E(NOE )=24.952 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1605.799 E(kin)=807.921 temperature=1007.594 | | Etotal =797.879 grad(E)=59.316 E(BOND)=228.899 E(ANGL)=390.526 | | E(IMPR)=71.420 E(VDW )=16.320 E(CDIH)=65.220 E(NOE )=25.494 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1614.646 E(kin)=765.670 temperature=954.902 | | Etotal =848.975 grad(E)=60.141 E(BOND)=223.888 E(ANGL)=407.003 | | E(IMPR)=98.656 E(VDW )=17.443 E(CDIH)=69.740 E(NOE )=32.246 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1589.897 E(kin)=785.419 temperature=979.532 | | Etotal =804.478 grad(E)=62.159 E(BOND)=253.584 E(ANGL)=374.932 | | E(IMPR)=69.946 E(VDW )=17.324 E(CDIH)=63.024 E(NOE )=25.667 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1564.944 E(kin)=831.841 temperature=1037.426 | | Etotal =733.103 grad(E)=58.708 E(BOND)=192.344 E(ANGL)=371.849 | | E(IMPR)=79.686 E(VDW )=15.829 E(CDIH)=43.390 E(NOE )=30.005 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1578.144 E(kin)=790.346 temperature=985.676 | | Etotal =787.798 grad(E)=59.284 E(BOND)=218.272 E(ANGL)=405.783 | | E(IMPR)=89.670 E(VDW )=15.181 E(CDIH)=33.223 E(NOE )=25.669 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1557.481 E(kin)=819.706 temperature=1022.292 | | Etotal =737.775 grad(E)=59.007 E(BOND)=223.752 E(ANGL)=371.828 | | E(IMPR)=83.318 E(VDW )=16.601 E(CDIH)=32.059 E(NOE )=10.217 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1549.950 E(kin)=781.937 temperature=975.189 | | Etotal =768.013 grad(E)=59.565 E(BOND)=238.557 E(ANGL)=364.848 | | E(IMPR)=91.778 E(VDW )=18.684 E(CDIH)=39.077 E(NOE )=15.069 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1581.919 E(kin)=800.588 temperature=998.449 | | Etotal =781.331 grad(E)=61.444 E(BOND)=254.929 E(ANGL)=359.661 | | E(IMPR)=88.145 E(VDW )=20.642 E(CDIH)=49.957 E(NOE )=7.998 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1570.374 E(kin)=840.773 temperature=1048.566 | | Etotal =729.601 grad(E)=59.297 E(BOND)=226.571 E(ANGL)=365.021 | | E(IMPR)=59.122 E(VDW )=20.292 E(CDIH)=43.449 E(NOE )=15.146 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1536.230 E(kin)=783.803 temperature=977.516 | | Etotal =752.427 grad(E)=59.889 E(BOND)=224.068 E(ANGL)=395.682 | | E(IMPR)=57.922 E(VDW )=22.744 E(CDIH)=34.710 E(NOE )=17.301 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1551.449 E(kin)=836.038 temperature=1042.660 | | Etotal =715.411 grad(E)=61.624 E(BOND)=240.882 E(ANGL)=353.561 | | E(IMPR)=58.362 E(VDW )=22.972 E(CDIH)=24.406 E(NOE )=15.229 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1534.762 E(kin)=813.840 temperature=1014.976 | | Etotal =720.922 grad(E)=58.092 E(BOND)=228.537 E(ANGL)=350.953 | | E(IMPR)=71.160 E(VDW )=23.132 E(CDIH)=26.726 E(NOE )=20.414 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1598.050 E(kin)=797.051 temperature=994.038 | | Etotal =800.998 grad(E)=62.043 E(BOND)=235.565 E(ANGL)=379.749 | | E(IMPR)=74.738 E(VDW )=24.099 E(CDIH)=53.970 E(NOE )=32.878 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1596.686 E(kin)=793.794 temperature=989.977 | | Etotal =802.891 grad(E)=61.123 E(BOND)=256.325 E(ANGL)=372.958 | | E(IMPR)=78.225 E(VDW )=24.287 E(CDIH)=47.100 E(NOE )=23.996 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1600.037 E(kin)=840.625 temperature=1048.381 | | Etotal =759.412 grad(E)=59.614 E(BOND)=250.683 E(ANGL)=330.347 | | E(IMPR)=90.991 E(VDW )=23.288 E(CDIH)=37.991 E(NOE )=26.112 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1600.129 E(kin)=848.870 temperature=1058.664 | | Etotal =751.259 grad(E)=58.855 E(BOND)=223.981 E(ANGL)=361.090 | | E(IMPR)=83.553 E(VDW )=23.986 E(CDIH)=34.607 E(NOE )=24.042 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1606.312 E(kin)=756.604 temperature=943.594 | | Etotal =849.709 grad(E)=61.958 E(BOND)=256.806 E(ANGL)=413.632 | | E(IMPR)=97.268 E(VDW )=24.612 E(CDIH)=44.534 E(NOE )=12.856 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1615.091 E(kin)=824.314 temperature=1028.038 | | Etotal =790.778 grad(E)=61.023 E(BOND)=221.679 E(ANGL)=401.233 | | E(IMPR)=85.975 E(VDW )=24.418 E(CDIH)=47.481 E(NOE )=9.990 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1592.408 E(kin)=809.958 temperature=1010.135 | | Etotal =782.450 grad(E)=62.020 E(BOND)=243.183 E(ANGL)=378.250 | | E(IMPR)=78.120 E(VDW )=20.850 E(CDIH)=43.012 E(NOE )=19.036 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1586.062 E(kin)=736.813 temperature=918.912 | | Etotal =849.250 grad(E)=63.813 E(BOND)=255.785 E(ANGL)=408.506 | | E(IMPR)=107.428 E(VDW )=19.919 E(CDIH)=42.065 E(NOE )=15.546 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1576.719 E(kin)=799.711 temperature=997.355 | | Etotal =777.008 grad(E)=61.733 E(BOND)=269.366 E(ANGL)=358.288 | | E(IMPR)=65.513 E(VDW )=16.742 E(CDIH)=39.695 E(NOE )=27.406 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1580.747 E(kin)=816.989 temperature=1018.903 | | Etotal =763.758 grad(E)=62.387 E(BOND)=244.093 E(ANGL)=362.940 | | E(IMPR)=89.986 E(VDW )=16.245 E(CDIH)=33.402 E(NOE )=17.092 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1595.356 E(kin)=832.834 temperature=1038.664 | | Etotal =762.522 grad(E)=58.891 E(BOND)=229.147 E(ANGL)=394.123 | | E(IMPR)=86.095 E(VDW )=14.355 E(CDIH)=28.619 E(NOE )=10.182 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1560.281 E(kin)=803.586 temperature=1002.188 | | Etotal =756.694 grad(E)=62.717 E(BOND)=266.936 E(ANGL)=344.060 | | E(IMPR)=80.226 E(VDW )=13.991 E(CDIH)=31.507 E(NOE )=19.975 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1575.847 E(kin)=832.290 temperature=1037.987 | | Etotal =743.556 grad(E)=59.595 E(BOND)=231.886 E(ANGL)=332.692 | | E(IMPR)=83.089 E(VDW )=14.162 E(CDIH)=53.227 E(NOE )=28.501 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1544.961 E(kin)=829.296 temperature=1034.252 | | Etotal =715.665 grad(E)=61.113 E(BOND)=224.933 E(ANGL)=346.276 | | E(IMPR)=79.199 E(VDW )=14.334 E(CDIH)=39.903 E(NOE )=11.020 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1550.241 E(kin)=800.545 temperature=998.396 | | Etotal =749.696 grad(E)=59.988 E(BOND)=211.998 E(ANGL)=376.050 | | E(IMPR)=81.274 E(VDW )=16.740 E(CDIH)=44.712 E(NOE )=18.922 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1562.445 E(kin)=787.699 temperature=982.375 | | Etotal =774.745 grad(E)=63.080 E(BOND)=259.116 E(ANGL)=359.073 | | E(IMPR)=80.101 E(VDW )=17.377 E(CDIH)=40.196 E(NOE )=18.882 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1576.006 E(kin)=808.045 temperature=1007.748 | | Etotal =767.961 grad(E)=61.419 E(BOND)=246.780 E(ANGL)=382.103 | | E(IMPR)=75.618 E(VDW )=16.944 E(CDIH)=36.374 E(NOE )=10.143 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1613.615 E(kin)=831.203 temperature=1036.630 | | Etotal =782.412 grad(E)=59.046 E(BOND)=251.510 E(ANGL)=345.418 | | E(IMPR)=85.243 E(VDW )=17.438 E(CDIH)=51.119 E(NOE )=31.684 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1590.446 E(kin)=773.803 temperature=965.044 | | Etotal =816.643 grad(E)=64.808 E(BOND)=285.310 E(ANGL)=356.438 | | E(IMPR)=84.604 E(VDW )=16.642 E(CDIH)=42.412 E(NOE )=31.238 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1600.949 E(kin)=792.528 temperature=988.397 | | Etotal =808.422 grad(E)=61.320 E(BOND)=249.441 E(ANGL)=394.648 | | E(IMPR)=87.500 E(VDW )=16.245 E(CDIH)=44.797 E(NOE )=15.790 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1610.909 E(kin)=802.225 temperature=1000.490 | | Etotal =808.684 grad(E)=63.087 E(BOND)=285.796 E(ANGL)=363.233 | | E(IMPR)=88.750 E(VDW )=15.967 E(CDIH)=32.499 E(NOE )=22.439 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1589.849 E(kin)=765.614 temperature=954.831 | | Etotal =824.235 grad(E)=64.160 E(BOND)=272.363 E(ANGL)=395.896 | | E(IMPR)=90.466 E(VDW )=17.149 E(CDIH)=26.122 E(NOE )=22.239 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1567.117 E(kin)=805.988 temperature=1005.183 | | Etotal =761.129 grad(E)=60.561 E(BOND)=245.616 E(ANGL)=369.401 | | E(IMPR)=82.046 E(VDW )=15.373 E(CDIH)=26.902 E(NOE )=21.791 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1609.956 E(kin)=791.824 temperature=987.519 | | Etotal =818.132 grad(E)=63.336 E(BOND)=256.609 E(ANGL)=420.572 | | E(IMPR)=82.180 E(VDW )=15.386 E(CDIH)=24.228 E(NOE )=19.157 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1585.633 E(kin)=823.649 temperature=1027.210 | | Etotal =761.984 grad(E)=60.645 E(BOND)=207.948 E(ANGL)=408.157 | | E(IMPR)=84.989 E(VDW )=14.199 E(CDIH)=31.457 E(NOE )=15.234 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1584.861 E(kin)=830.508 temperature=1035.764 | | Etotal =754.353 grad(E)=60.197 E(BOND)=232.791 E(ANGL)=380.489 | | E(IMPR)=78.981 E(VDW )=13.890 E(CDIH)=34.945 E(NOE )=13.257 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1593.557 E(kin)=785.627 temperature=979.791 | | Etotal =807.930 grad(E)=61.032 E(BOND)=247.313 E(ANGL)=404.258 | | E(IMPR)=90.480 E(VDW )=13.966 E(CDIH)=30.627 E(NOE )=21.286 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1603.643 E(kin)=813.274 temperature=1014.271 | | Etotal =790.369 grad(E)=61.583 E(BOND)=249.051 E(ANGL)=379.635 | | E(IMPR)=101.042 E(VDW )=14.624 E(CDIH)=26.004 E(NOE )=20.011 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1589.240 E(kin)=817.884 temperature=1020.020 | | Etotal =771.356 grad(E)=59.868 E(BOND)=205.274 E(ANGL)=408.234 | | E(IMPR)=91.846 E(VDW )=16.891 E(CDIH)=27.908 E(NOE )=21.203 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1569.806 E(kin)=769.273 temperature=959.395 | | Etotal =800.532 grad(E)=64.804 E(BOND)=270.674 E(ANGL)=389.061 | | E(IMPR)=75.337 E(VDW )=16.853 E(CDIH)=31.986 E(NOE )=16.622 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1614.663 E(kin)=817.686 temperature=1019.773 | | Etotal =796.977 grad(E)=64.007 E(BOND)=246.263 E(ANGL)=404.374 | | E(IMPR)=84.229 E(VDW )=17.188 E(CDIH)=29.468 E(NOE )=15.454 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1597.099 E(kin)=811.413 temperature=1011.950 | | Etotal =785.685 grad(E)=60.073 E(BOND)=248.095 E(ANGL)=376.170 | | E(IMPR)=86.852 E(VDW )=18.287 E(CDIH)=35.909 E(NOE )=20.373 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1616.632 E(kin)=745.258 temperature=929.445 | | Etotal =871.373 grad(E)=67.628 E(BOND)=275.033 E(ANGL)=406.569 | | E(IMPR)=105.093 E(VDW )=16.818 E(CDIH)=39.630 E(NOE )=28.230 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1609.638 E(kin)=796.084 temperature=992.832 | | Etotal =813.554 grad(E)=63.629 E(BOND)=267.182 E(ANGL)=353.339 | | E(IMPR)=115.554 E(VDW )=18.267 E(CDIH)=40.695 E(NOE )=18.517 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1595.054 E(kin)=771.927 temperature=962.705 | | Etotal =823.127 grad(E)=65.640 E(BOND)=278.225 E(ANGL)=380.983 | | E(IMPR)=96.995 E(VDW )=17.256 E(CDIH)=35.925 E(NOE )=13.743 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1569.856 E(kin)=795.242 temperature=991.782 | | Etotal =774.614 grad(E)=62.695 E(BOND)=255.108 E(ANGL)=359.495 | | E(IMPR)=95.393 E(VDW )=16.883 E(CDIH)=30.736 E(NOE )=16.999 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1579.757 E(kin)=763.434 temperature=952.113 | | Etotal =816.323 grad(E)=62.512 E(BOND)=269.101 E(ANGL)=373.318 | | E(IMPR)=106.352 E(VDW )=17.363 E(CDIH)=31.655 E(NOE )=18.533 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1569.177 E(kin)=836.605 temperature=1043.367 | | Etotal =732.573 grad(E)=61.898 E(BOND)=226.068 E(ANGL)=352.394 | | E(IMPR)=88.902 E(VDW )=16.156 E(CDIH)=31.276 E(NOE )=17.776 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1568.625 E(kin)=813.504 temperature=1014.557 | | Etotal =755.121 grad(E)=62.939 E(BOND)=231.259 E(ANGL)=370.192 | | E(IMPR)=98.549 E(VDW )=16.483 E(CDIH)=28.914 E(NOE )=9.725 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1565.469 E(kin)=790.691 temperature=986.106 | | Etotal =774.779 grad(E)=60.890 E(BOND)=250.670 E(ANGL)=357.679 | | E(IMPR)=109.108 E(VDW )=16.294 E(CDIH)=24.831 E(NOE )=16.196 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1575.983 E(kin)=828.885 temperature=1033.739 | | Etotal =747.099 grad(E)=59.930 E(BOND)=241.806 E(ANGL)=366.009 | | E(IMPR)=76.055 E(VDW )=14.559 E(CDIH)=23.626 E(NOE )=25.044 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1581.641 E(kin)=788.354 temperature=983.191 | | Etotal =793.287 grad(E)=64.305 E(BOND)=267.292 E(ANGL)=382.777 | | E(IMPR)=80.149 E(VDW )=14.062 E(CDIH)=24.281 E(NOE )=24.726 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1575.003 E(kin)=877.183 temperature=1093.974 | | Etotal =697.820 grad(E)=59.685 E(BOND)=211.270 E(ANGL)=343.680 | | E(IMPR)=79.936 E(VDW )=15.041 E(CDIH)=33.130 E(NOE )=14.763 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1571.843 E(kin)=840.280 temperature=1047.951 | | Etotal =731.562 grad(E)=58.431 E(BOND)=230.739 E(ANGL)=348.435 | | E(IMPR)=81.527 E(VDW )=16.866 E(CDIH)=36.363 E(NOE )=17.630 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1555.777 E(kin)=824.990 temperature=1028.881 | | Etotal =730.787 grad(E)=59.952 E(BOND)=243.279 E(ANGL)=352.983 | | E(IMPR)=69.445 E(VDW )=17.104 E(CDIH)=31.371 E(NOE )=16.605 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1564.411 E(kin)=780.260 temperature=973.097 | | Etotal =784.151 grad(E)=64.305 E(BOND)=253.727 E(ANGL)=391.111 | | E(IMPR)=79.082 E(VDW )=15.427 E(CDIH)=27.497 E(NOE )=17.308 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1552.014 E(kin)=804.090 temperature=1002.816 | | Etotal =747.924 grad(E)=62.746 E(BOND)=225.069 E(ANGL)=373.814 | | E(IMPR)=83.749 E(VDW )=15.989 E(CDIH)=27.240 E(NOE )=22.063 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1568.851 E(kin)=833.229 temperature=1039.157 | | Etotal =735.622 grad(E)=60.900 E(BOND)=217.496 E(ANGL)=368.817 | | E(IMPR)=87.354 E(VDW )=16.611 E(CDIH)=27.277 E(NOE )=18.066 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1583.035 E(kin)=773.988 temperature=965.275 | | Etotal =809.048 grad(E)=62.859 E(BOND)=255.704 E(ANGL)=395.409 | | E(IMPR)=94.084 E(VDW )=17.040 E(CDIH)=28.530 E(NOE )=18.281 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1588.232 E(kin)=814.552 temperature=1015.864 | | Etotal =773.680 grad(E)=62.075 E(BOND)=252.722 E(ANGL)=389.911 | | E(IMPR)=65.538 E(VDW )=18.378 E(CDIH)=29.841 E(NOE )=17.290 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1604.487 E(kin)=779.440 temperature=972.074 | | Etotal =825.047 grad(E)=62.940 E(BOND)=229.728 E(ANGL)=433.025 | | E(IMPR)=97.605 E(VDW )=16.945 E(CDIH)=30.751 E(NOE )=16.993 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1561.953 E(kin)=811.798 temperature=1012.429 | | Etotal =750.155 grad(E)=59.188 E(BOND)=232.376 E(ANGL)=364.850 | | E(IMPR)=80.720 E(VDW )=15.643 E(CDIH)=32.583 E(NOE )=23.983 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1571.809 E(kin)=809.526 temperature=1009.597 | | Etotal =762.282 grad(E)=58.363 E(BOND)=247.615 E(ANGL)=356.370 | | E(IMPR)=91.369 E(VDW )=14.147 E(CDIH)=36.980 E(NOE )=15.801 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1586.004 E(kin)=812.050 temperature=1012.744 | | Etotal =773.954 grad(E)=59.481 E(BOND)=249.616 E(ANGL)=363.950 | | E(IMPR)=102.154 E(VDW )=13.558 E(CDIH)=26.712 E(NOE )=17.964 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1560.641 E(kin)=801.470 temperature=999.549 | | Etotal =759.171 grad(E)=60.887 E(BOND)=258.894 E(ANGL)=351.803 | | E(IMPR)=88.611 E(VDW )=14.160 E(CDIH)=22.526 E(NOE )=23.177 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1580.201 E(kin)=816.503 temperature=1018.297 | | Etotal =763.699 grad(E)=60.507 E(BOND)=238.476 E(ANGL)=360.654 | | E(IMPR)=89.688 E(VDW )=15.261 E(CDIH)=30.853 E(NOE )=28.767 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1588.990 E(kin)=770.232 temperature=960.591 | | Etotal =818.758 grad(E)=62.634 E(BOND)=250.885 E(ANGL)=406.991 | | E(IMPR)=93.725 E(VDW )=14.766 E(CDIH)=39.299 E(NOE )=13.093 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1613.861 E(kin)=800.282 temperature=998.068 | | Etotal =813.579 grad(E)=62.661 E(BOND)=248.009 E(ANGL)=398.548 | | E(IMPR)=94.376 E(VDW )=14.485 E(CDIH)=47.174 E(NOE )=10.987 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1590.249 E(kin)=805.358 temperature=1004.398 | | Etotal =784.891 grad(E)=64.918 E(BOND)=260.704 E(ANGL)=361.948 | | E(IMPR)=96.764 E(VDW )=15.030 E(CDIH)=39.546 E(NOE )=10.898 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1581.389 E(kin)=816.926 temperature=1018.825 | | Etotal =764.463 grad(E)=60.156 E(BOND)=216.698 E(ANGL)=410.420 | | E(IMPR)=74.659 E(VDW )=15.461 E(CDIH)=29.872 E(NOE )=17.352 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1565.109 E(kin)=794.703 temperature=991.110 | | Etotal =770.406 grad(E)=62.551 E(BOND)=255.438 E(ANGL)=352.193 | | E(IMPR)=103.534 E(VDW )=14.918 E(CDIH)=29.568 E(NOE )=14.755 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1582.354 E(kin)=813.312 temperature=1014.317 | | Etotal =769.042 grad(E)=60.584 E(BOND)=237.572 E(ANGL)=391.039 | | E(IMPR)=82.613 E(VDW )=15.152 E(CDIH)=32.194 E(NOE )=10.473 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1594.596 E(kin)=839.932 temperature=1047.517 | | Etotal =754.664 grad(E)=61.672 E(BOND)=249.460 E(ANGL)=358.203 | | E(IMPR)=81.494 E(VDW )=15.668 E(CDIH)=33.959 E(NOE )=15.881 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1595.703 E(kin)=806.156 temperature=1005.393 | | Etotal =789.548 grad(E)=62.978 E(BOND)=250.356 E(ANGL)=363.855 | | E(IMPR)=106.908 E(VDW )=14.727 E(CDIH)=37.086 E(NOE )=16.617 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1613.263 E(kin)=797.924 temperature=995.127 | | Etotal =815.339 grad(E)=62.229 E(BOND)=266.106 E(ANGL)=374.353 | | E(IMPR)=96.200 E(VDW )=13.678 E(CDIH)=39.082 E(NOE )=25.920 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1618.400 E(kin)=818.379 temperature=1020.637 | | Etotal =800.022 grad(E)=62.964 E(BOND)=256.559 E(ANGL)=389.014 | | E(IMPR)=93.617 E(VDW )=13.494 E(CDIH)=35.821 E(NOE )=11.517 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1611.530 E(kin)=793.948 temperature=990.168 | | Etotal =817.582 grad(E)=63.781 E(BOND)=276.619 E(ANGL)=381.199 | | E(IMPR)=85.296 E(VDW )=13.048 E(CDIH)=45.152 E(NOE )=16.268 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1597.444 E(kin)=786.512 temperature=980.894 | | Etotal =810.932 grad(E)=64.877 E(BOND)=245.424 E(ANGL)=399.060 | | E(IMPR)=102.440 E(VDW )=14.163 E(CDIH)=39.508 E(NOE )=10.337 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1602.498 E(kin)=791.382 temperature=986.968 | | Etotal =811.116 grad(E)=64.204 E(BOND)=301.558 E(ANGL)=352.212 | | E(IMPR)=86.275 E(VDW )=13.168 E(CDIH)=42.242 E(NOE )=15.661 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1606.345 E(kin)=815.164 temperature=1016.628 | | Etotal =791.181 grad(E)=63.612 E(BOND)=247.081 E(ANGL)=398.494 | | E(IMPR)=85.934 E(VDW )=14.077 E(CDIH)=34.232 E(NOE )=11.363 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1617.618 E(kin)=760.574 temperature=948.545 | | Etotal =857.044 grad(E)=65.106 E(BOND)=241.448 E(ANGL)=456.789 | | E(IMPR)=93.262 E(VDW )=15.188 E(CDIH)=41.180 E(NOE )=9.178 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1599.262 E(kin)=807.919 temperature=1007.592 | | Etotal =791.342 grad(E)=63.713 E(BOND)=256.443 E(ANGL)=386.793 | | E(IMPR)=80.056 E(VDW )=15.664 E(CDIH)=34.617 E(NOE )=17.769 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1604.207 E(kin)=780.718 temperature=973.669 | | Etotal =823.489 grad(E)=63.656 E(BOND)=294.758 E(ANGL)=378.302 | | E(IMPR)=88.884 E(VDW )=15.716 E(CDIH)=33.400 E(NOE )=12.428 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1599.685 E(kin)=786.631 temperature=981.042 | | Etotal =813.054 grad(E)=62.037 E(BOND)=234.004 E(ANGL)=421.708 | | E(IMPR)=95.184 E(VDW )=18.812 E(CDIH)=27.349 E(NOE )=15.997 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1628.551 E(kin)=807.816 temperature=1007.463 | | Etotal =820.735 grad(E)=65.425 E(BOND)=268.401 E(ANGL)=397.744 | | E(IMPR)=92.699 E(VDW )=20.570 E(CDIH)=25.779 E(NOE )=15.542 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1627.711 E(kin)=762.754 temperature=951.265 | | Etotal =864.957 grad(E)=65.806 E(BOND)=259.220 E(ANGL)=451.751 | | E(IMPR)=79.458 E(VDW )=23.758 E(CDIH)=25.662 E(NOE )=25.107 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1631.155 E(kin)=827.698 temperature=1032.259 | | Etotal =803.458 grad(E)=61.927 E(BOND)=256.730 E(ANGL)=375.778 | | E(IMPR)=84.129 E(VDW )=23.910 E(CDIH)=31.377 E(NOE )=31.534 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1641.567 E(kin)=799.433 temperature=997.009 | | Etotal =842.133 grad(E)=66.729 E(BOND)=261.702 E(ANGL)=440.112 | | E(IMPR)=75.912 E(VDW )=23.847 E(CDIH)=25.978 E(NOE )=14.581 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1582.254 E(kin)=801.028 temperature=998.998 | | Etotal =781.226 grad(E)=64.996 E(BOND)=263.510 E(ANGL)=381.969 | | E(IMPR)=71.574 E(VDW )=20.591 E(CDIH)=27.730 E(NOE )=15.852 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1612.238 E(kin)=823.971 temperature=1027.611 | | Etotal =788.268 grad(E)=63.931 E(BOND)=263.113 E(ANGL)=358.978 | | E(IMPR)=81.207 E(VDW )=20.179 E(CDIH)=35.015 E(NOE )=29.775 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1616.181 E(kin)=799.299 temperature=996.842 | | Etotal =816.882 grad(E)=65.865 E(BOND)=273.128 E(ANGL)=379.741 | | E(IMPR)=96.896 E(VDW )=20.102 E(CDIH)=30.497 E(NOE )=16.517 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1628.670 E(kin)=842.187 temperature=1050.329 | | Etotal =786.483 grad(E)=64.942 E(BOND)=232.399 E(ANGL)=389.115 | | E(IMPR)=87.885 E(VDW )=18.788 E(CDIH)=23.733 E(NOE )=34.562 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1611.879 E(kin)=799.310 temperature=996.855 | | Etotal =812.569 grad(E)=67.321 E(BOND)=301.033 E(ANGL)=366.465 | | E(IMPR)=73.930 E(VDW )=21.736 E(CDIH)=31.476 E(NOE )=17.929 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1591.257 E(kin)=815.482 temperature=1017.024 | | Etotal =775.775 grad(E)=63.880 E(BOND)=240.468 E(ANGL)=375.567 | | E(IMPR)=72.880 E(VDW )=22.876 E(CDIH)=35.134 E(NOE )=28.850 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1585.620 E(kin)=780.216 temperature=973.043 | | Etotal =805.404 grad(E)=65.442 E(BOND)=258.698 E(ANGL)=404.147 | | E(IMPR)=74.036 E(VDW )=24.412 E(CDIH)=24.460 E(NOE )=19.651 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1595.910 E(kin)=807.858 temperature=1007.515 | | Etotal =788.052 grad(E)=64.336 E(BOND)=253.967 E(ANGL)=381.869 | | E(IMPR)=77.985 E(VDW )=25.429 E(CDIH)=31.209 E(NOE )=17.593 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1610.375 E(kin)=813.769 temperature=1014.888 | | Etotal =796.606 grad(E)=64.190 E(BOND)=234.869 E(ANGL)=419.345 | | E(IMPR)=63.360 E(VDW )=22.741 E(CDIH)=40.688 E(NOE )=15.604 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1619.475 E(kin)=787.904 temperature=982.630 | | Etotal =831.571 grad(E)=65.079 E(BOND)=237.935 E(ANGL)=427.767 | | E(IMPR)=87.413 E(VDW )=19.675 E(CDIH)=39.258 E(NOE )=19.522 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1601.201 E(kin)=811.350 temperature=1011.871 | | Etotal =789.851 grad(E)=63.017 E(BOND)=259.332 E(ANGL)=370.980 | | E(IMPR)=81.602 E(VDW )=19.414 E(CDIH)=37.823 E(NOE )=20.700 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1601.604 E(kin)=815.980 temperature=1017.645 | | Etotal =785.624 grad(E)=63.233 E(BOND)=271.259 E(ANGL)=356.732 | | E(IMPR)=71.459 E(VDW )=19.500 E(CDIH)=37.339 E(NOE )=29.335 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1605.947 E(kin)=818.520 temperature=1020.813 | | Etotal =787.427 grad(E)=65.811 E(BOND)=270.467 E(ANGL)=342.508 | | E(IMPR)=91.414 E(VDW )=19.231 E(CDIH)=47.488 E(NOE )=16.320 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1600.762 E(kin)=808.986 temperature=1008.922 | | Etotal =791.776 grad(E)=65.190 E(BOND)=261.818 E(ANGL)=383.562 | | E(IMPR)=62.424 E(VDW )=20.643 E(CDIH)=37.056 E(NOE )=26.273 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1589.537 E(kin)=799.123 temperature=996.622 | | Etotal =790.414 grad(E)=66.843 E(BOND)=274.788 E(ANGL)=359.109 | | E(IMPR)=79.595 E(VDW )=20.094 E(CDIH)=40.604 E(NOE )=16.224 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1611.959 E(kin)=836.281 temperature=1042.963 | | Etotal =775.678 grad(E)=64.574 E(BOND)=280.463 E(ANGL)=350.286 | | E(IMPR)=66.739 E(VDW )=20.316 E(CDIH)=38.147 E(NOE )=19.726 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1615.610 E(kin)=814.809 temperature=1016.185 | | Etotal =800.801 grad(E)=65.649 E(BOND)=262.369 E(ANGL)=376.780 | | E(IMPR)=77.716 E(VDW )=19.709 E(CDIH)=44.508 E(NOE )=19.719 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1591.603 E(kin)=811.293 temperature=1011.800 | | Etotal =780.310 grad(E)=65.154 E(BOND)=244.105 E(ANGL)=374.509 | | E(IMPR)=81.503 E(VDW )=16.418 E(CDIH)=47.532 E(NOE )=16.243 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1612.140 E(kin)=829.817 temperature=1034.902 | | Etotal =782.323 grad(E)=66.034 E(BOND)=271.654 E(ANGL)=361.669 | | E(IMPR)=76.542 E(VDW )=15.220 E(CDIH)=45.735 E(NOE )=11.503 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1622.306 E(kin)=813.439 temperature=1014.476 | | Etotal =808.867 grad(E)=63.664 E(BOND)=246.034 E(ANGL)=378.873 | | E(IMPR)=116.291 E(VDW )=16.138 E(CDIH)=40.285 E(NOE )=11.245 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1626.586 E(kin)=783.587 temperature=977.246 | | Etotal =842.999 grad(E)=64.924 E(BOND)=264.176 E(ANGL)=385.593 | | E(IMPR)=100.852 E(VDW )=17.904 E(CDIH)=50.147 E(NOE )=24.328 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1621.218 E(kin)=813.870 temperature=1015.013 | | Etotal =807.348 grad(E)=66.378 E(BOND)=286.577 E(ANGL)=353.173 | | E(IMPR)=89.783 E(VDW )=18.479 E(CDIH)=37.160 E(NOE )=22.176 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1602.926 E(kin)=757.533 temperature=944.753 | | Etotal =845.393 grad(E)=66.175 E(BOND)=282.571 E(ANGL)=409.375 | | E(IMPR)=73.617 E(VDW )=20.215 E(CDIH)=32.837 E(NOE )=26.777 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1638.931 E(kin)=808.794 temperature=1008.684 | | Etotal =830.136 grad(E)=67.998 E(BOND)=317.625 E(ANGL)=345.697 | | E(IMPR)=85.831 E(VDW )=24.840 E(CDIH)=35.457 E(NOE )=20.687 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1639.744 E(kin)=825.156 temperature=1029.089 | | Etotal =814.588 grad(E)=65.433 E(BOND)=264.067 E(ANGL)=367.061 | | E(IMPR)=87.273 E(VDW )=26.809 E(CDIH)=49.026 E(NOE )=20.352 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1655.333 E(kin)=770.207 temperature=960.560 | | Etotal =885.126 grad(E)=69.253 E(BOND)=312.939 E(ANGL)=403.197 | | E(IMPR)=75.449 E(VDW )=29.806 E(CDIH)=47.550 E(NOE )=16.184 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1641.041 E(kin)=825.024 temperature=1028.924 | | Etotal =816.018 grad(E)=63.914 E(BOND)=305.394 E(ANGL)=335.934 | | E(IMPR)=90.126 E(VDW )=28.222 E(CDIH)=40.942 E(NOE )=15.400 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1626.651 E(kin)=790.478 temperature=985.841 | | Etotal =836.173 grad(E)=67.235 E(BOND)=312.872 E(ANGL)=367.384 | | E(IMPR)=68.122 E(VDW )=27.991 E(CDIH)=44.122 E(NOE )=15.683 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1638.285 E(kin)=782.511 temperature=975.904 | | Etotal =855.775 grad(E)=69.666 E(BOND)=282.157 E(ANGL)=401.788 | | E(IMPR)=78.932 E(VDW )=29.071 E(CDIH)=44.640 E(NOE )=19.187 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1633.057 E(kin)=803.223 temperature=1001.735 | | Etotal =829.834 grad(E)=66.648 E(BOND)=269.715 E(ANGL)=379.874 | | E(IMPR)=96.113 E(VDW )=29.156 E(CDIH)=31.658 E(NOE )=23.318 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1652.941 E(kin)=815.295 temperature=1016.790 | | Etotal =837.646 grad(E)=69.729 E(BOND)=301.080 E(ANGL)=361.612 | | E(IMPR)=98.244 E(VDW )=33.126 E(CDIH)=27.368 E(NOE )=16.217 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1631.060 E(kin)=798.912 temperature=996.359 | | Etotal =832.148 grad(E)=67.867 E(BOND)=288.636 E(ANGL)=387.109 | | E(IMPR)=73.391 E(VDW )=34.456 E(CDIH)=28.726 E(NOE )=19.831 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1641.738 E(kin)=721.841 temperature=900.240 | | Etotal =919.897 grad(E)=70.822 E(BOND)=311.513 E(ANGL)=435.617 | | E(IMPR)=78.094 E(VDW )=36.765 E(CDIH)=38.310 E(NOE )=19.597 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1634.556 E(kin)=826.363 temperature=1030.594 | | Etotal =808.193 grad(E)=65.068 E(BOND)=289.387 E(ANGL)=351.748 | | E(IMPR)=63.660 E(VDW )=37.658 E(CDIH)=45.999 E(NOE )=19.741 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1675.298 E(kin)=794.622 temperature=991.008 | | Etotal =880.677 grad(E)=70.033 E(BOND)=276.713 E(ANGL)=403.598 | | E(IMPR)=81.599 E(VDW )=40.276 E(CDIH)=50.813 E(NOE )=27.678 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1681.769 E(kin)=799.603 temperature=997.221 | | Etotal =882.166 grad(E)=68.895 E(BOND)=283.552 E(ANGL)=399.144 | | E(IMPR)=87.949 E(VDW )=39.457 E(CDIH)=46.088 E(NOE )=25.975 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1648.847 E(kin)=751.158 temperature=936.803 | | Etotal =897.690 grad(E)=67.726 E(BOND)=278.083 E(ANGL)=425.495 | | E(IMPR)=106.143 E(VDW )=32.782 E(CDIH)=32.910 E(NOE )=22.276 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1670.476 E(kin)=780.580 temperature=973.497 | | Etotal =889.896 grad(E)=67.835 E(BOND)=269.666 E(ANGL)=424.564 | | E(IMPR)=110.212 E(VDW )=28.719 E(CDIH)=34.365 E(NOE )=22.370 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1653.627 E(kin)=809.244 temperature=1009.244 | | Etotal =844.384 grad(E)=63.360 E(BOND)=262.377 E(ANGL)=395.455 | | E(IMPR)=81.412 E(VDW )=24.811 E(CDIH)=44.999 E(NOE )=35.330 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1642.623 E(kin)=834.574 temperature=1040.835 | | Etotal =808.048 grad(E)=66.282 E(BOND)=260.451 E(ANGL)=390.667 | | E(IMPR)=74.419 E(VDW )=22.807 E(CDIH)=37.503 E(NOE )=22.201 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1619.566 E(kin)=810.458 temperature=1010.759 | | Etotal =809.108 grad(E)=65.612 E(BOND)=266.447 E(ANGL)=396.216 | | E(IMPR)=69.178 E(VDW )=22.445 E(CDIH)=29.553 E(NOE )=25.270 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1620.479 E(kin)=790.866 temperature=986.324 | | Etotal =829.613 grad(E)=68.495 E(BOND)=272.021 E(ANGL)=380.225 | | E(IMPR)=83.843 E(VDW )=22.504 E(CDIH)=37.108 E(NOE )=33.912 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1656.315 E(kin)=854.761 temperature=1066.011 | | Etotal =801.554 grad(E)=64.866 E(BOND)=318.789 E(ANGL)=309.836 | | E(IMPR)=86.145 E(VDW )=21.836 E(CDIH)=42.666 E(NOE )=22.282 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1603.020 E(kin)=807.374 temperature=1006.913 | | Etotal =795.646 grad(E)=66.909 E(BOND)=257.484 E(ANGL)=375.271 | | E(IMPR)=80.239 E(VDW )=19.887 E(CDIH)=37.326 E(NOE )=25.440 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1600.028 E(kin)=789.558 temperature=984.693 | | Etotal =810.471 grad(E)=65.640 E(BOND)=294.475 E(ANGL)=364.690 | | E(IMPR)=64.783 E(VDW )=20.067 E(CDIH)=42.503 E(NOE )=23.953 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1631.282 E(kin)=817.974 temperature=1020.132 | | Etotal =813.308 grad(E)=66.104 E(BOND)=264.279 E(ANGL)=397.629 | | E(IMPR)=74.107 E(VDW )=19.381 E(CDIH)=45.211 E(NOE )=12.701 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1618.983 E(kin)=850.736 temperature=1060.991 | | Etotal =768.246 grad(E)=63.552 E(BOND)=234.311 E(ANGL)=371.824 | | E(IMPR)=78.439 E(VDW )=17.256 E(CDIH)=48.443 E(NOE )=17.973 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1612.510 E(kin)=815.280 temperature=1016.773 | | Etotal =797.230 grad(E)=65.327 E(BOND)=263.214 E(ANGL)=388.516 | | E(IMPR)=72.441 E(VDW )=16.575 E(CDIH)=41.656 E(NOE )=14.828 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1633.717 E(kin)=782.894 temperature=976.382 | | Etotal =850.823 grad(E)=66.663 E(BOND)=286.250 E(ANGL)=397.314 | | E(IMPR)=75.015 E(VDW )=15.724 E(CDIH)=49.499 E(NOE )=27.021 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1633.188 E(kin)=787.096 temperature=981.623 | | Etotal =846.092 grad(E)=67.008 E(BOND)=277.291 E(ANGL)=391.947 | | E(IMPR)=76.653 E(VDW )=15.537 E(CDIH)=60.677 E(NOE )=23.987 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1609.225 E(kin)=775.779 temperature=967.509 | | Etotal =833.446 grad(E)=64.315 E(BOND)=260.828 E(ANGL)=401.381 | | E(IMPR)=91.803 E(VDW )=14.994 E(CDIH)=45.107 E(NOE )=19.333 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1604.739 E(kin)=822.127 temperature=1025.311 | | Etotal =782.612 grad(E)=66.892 E(BOND)=243.518 E(ANGL)=385.097 | | E(IMPR)=87.988 E(VDW )=14.150 E(CDIH)=38.043 E(NOE )=13.817 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1603.709 E(kin)=826.425 temperature=1030.672 | | Etotal =777.284 grad(E)=63.230 E(BOND)=225.573 E(ANGL)=383.348 | | E(IMPR)=83.501 E(VDW )=14.958 E(CDIH)=44.024 E(NOE )=25.879 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1593.288 E(kin)=857.185 temperature=1069.034 | | Etotal =736.103 grad(E)=62.577 E(BOND)=217.991 E(ANGL)=373.944 | | E(IMPR)=79.874 E(VDW )=15.558 E(CDIH)=34.238 E(NOE )=14.498 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1586.258 E(kin)=787.650 temperature=982.314 | | Etotal =798.608 grad(E)=66.792 E(BOND)=274.673 E(ANGL)=361.467 | | E(IMPR)=84.429 E(VDW )=16.883 E(CDIH)=41.537 E(NOE )=19.619 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1607.789 E(kin)=750.829 temperature=936.393 | | Etotal =856.960 grad(E)=68.755 E(BOND)=268.307 E(ANGL)=434.948 | | E(IMPR)=81.149 E(VDW )=19.164 E(CDIH)=37.784 E(NOE )=15.609 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1603.037 E(kin)=832.241 temperature=1037.925 | | Etotal =770.796 grad(E)=63.116 E(BOND)=251.612 E(ANGL)=382.012 | | E(IMPR)=73.335 E(VDW )=20.964 E(CDIH)=27.774 E(NOE )=15.100 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1613.094 E(kin)=804.844 temperature=1003.757 | | Etotal =808.250 grad(E)=64.867 E(BOND)=252.160 E(ANGL)=408.518 | | E(IMPR)=84.383 E(VDW )=21.491 E(CDIH)=30.451 E(NOE )=11.248 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1575.770 E(kin)=757.282 temperature=944.440 | | Etotal =818.488 grad(E)=67.051 E(BOND)=285.864 E(ANGL)=370.512 | | E(IMPR)=87.189 E(VDW )=20.778 E(CDIH)=32.511 E(NOE )=21.634 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1592.757 E(kin)=840.001 temperature=1047.603 | | Etotal =752.756 grad(E)=63.928 E(BOND)=235.077 E(ANGL)=363.593 | | E(IMPR)=83.574 E(VDW )=18.754 E(CDIH)=30.284 E(NOE )=21.475 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1621.212 E(kin)=821.496 temperature=1024.524 | | Etotal =799.716 grad(E)=66.411 E(BOND)=272.842 E(ANGL)=379.350 | | E(IMPR)=73.397 E(VDW )=16.547 E(CDIH)=32.798 E(NOE )=24.782 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1584.666 E(kin)=778.844 temperature=971.331 | | Etotal =805.822 grad(E)=66.158 E(BOND)=257.672 E(ANGL)=402.746 | | E(IMPR)=66.873 E(VDW )=15.528 E(CDIH)=38.047 E(NOE )=24.957 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1617.638 E(kin)=793.404 temperature=989.490 | | Etotal =824.234 grad(E)=66.552 E(BOND)=282.271 E(ANGL)=391.340 | | E(IMPR)=72.910 E(VDW )=15.487 E(CDIH)=40.362 E(NOE )=21.863 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1596.776 E(kin)=789.214 temperature=984.265 | | Etotal =807.561 grad(E)=66.021 E(BOND)=280.401 E(ANGL)=371.286 | | E(IMPR)=74.437 E(VDW )=14.386 E(CDIH)=40.482 E(NOE )=26.569 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1607.347 E(kin)=800.862 temperature=998.791 | | Etotal =806.485 grad(E)=66.566 E(BOND)=267.098 E(ANGL)=385.585 | | E(IMPR)=78.551 E(VDW )=14.998 E(CDIH)=34.685 E(NOE )=25.568 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1573.596 E(kin)=786.835 temperature=981.297 | | Etotal =786.762 grad(E)=64.985 E(BOND)=274.781 E(ANGL)=360.070 | | E(IMPR)=82.462 E(VDW )=16.031 E(CDIH)=30.547 E(NOE )=22.870 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1572.116 E(kin)=768.981 temperature=959.031 | | Etotal =803.134 grad(E)=66.890 E(BOND)=258.786 E(ANGL)=404.304 | | E(IMPR)=71.205 E(VDW )=18.389 E(CDIH)=28.351 E(NOE )=22.100 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1613.342 E(kin)=790.306 temperature=985.625 | | Etotal =823.036 grad(E)=68.943 E(BOND)=260.836 E(ANGL)=397.350 | | E(IMPR)=85.548 E(VDW )=19.965 E(CDIH)=28.491 E(NOE )=30.848 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1587.968 E(kin)=800.821 temperature=998.740 | | Etotal =787.147 grad(E)=68.384 E(BOND)=278.802 E(ANGL)=357.430 | | E(IMPR)=83.492 E(VDW )=19.341 E(CDIH)=21.230 E(NOE )=26.851 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1595.553 E(kin)=801.585 temperature=999.693 | | Etotal =793.968 grad(E)=65.537 E(BOND)=296.783 E(ANGL)=347.102 | | E(IMPR)=78.615 E(VDW )=21.000 E(CDIH)=31.190 E(NOE )=19.277 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1602.954 E(kin)=801.001 temperature=998.965 | | Etotal =801.953 grad(E)=68.532 E(BOND)=274.413 E(ANGL)=356.342 | | E(IMPR)=90.625 E(VDW )=20.412 E(CDIH)=33.802 E(NOE )=26.358 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1604.910 E(kin)=761.294 temperature=949.443 | | Etotal =843.616 grad(E)=68.288 E(BOND)=256.686 E(ANGL)=414.695 | | E(IMPR)=105.394 E(VDW )=18.937 E(CDIH)=27.922 E(NOE )=19.981 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1591.608 E(kin)=830.835 temperature=1036.171 | | Etotal =760.773 grad(E)=66.275 E(BOND)=250.944 E(ANGL)=375.101 | | E(IMPR)=82.453 E(VDW )=15.781 E(CDIH)=24.857 E(NOE )=11.637 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1584.843 E(kin)=792.329 temperature=988.149 | | Etotal =792.514 grad(E)=67.676 E(BOND)=274.985 E(ANGL)=376.641 | | E(IMPR)=79.973 E(VDW )=14.229 E(CDIH)=24.685 E(NOE )=22.001 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1578.877 E(kin)=798.150 temperature=995.409 | | Etotal =780.726 grad(E)=64.756 E(BOND)=243.749 E(ANGL)=402.043 | | E(IMPR)=70.884 E(VDW )=14.648 E(CDIH)=24.817 E(NOE )=24.585 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1564.595 E(kin)=817.636 temperature=1019.711 | | Etotal =746.959 grad(E)=63.553 E(BOND)=269.669 E(ANGL)=350.485 | | E(IMPR)=73.316 E(VDW )=13.931 E(CDIH)=27.095 E(NOE )=12.463 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1598.665 E(kin)=842.864 temperature=1051.173 | | Etotal =755.801 grad(E)=65.894 E(BOND)=280.949 E(ANGL)=346.816 | | E(IMPR)=65.158 E(VDW )=13.779 E(CDIH)=33.711 E(NOE )=15.389 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2746.621 E(kin)=838.115 temperature=1045.250 | | Etotal =1908.506 grad(E)=147.396 E(BOND)=254.000 E(ANGL)=876.110 | | E(IMPR)=708.755 E(VDW )=13.520 E(CDIH)=37.498 E(NOE )=18.623 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1797.565 E(kin)=810.868 temperature=1011.270 | | Etotal =986.697 grad(E)=102.929 E(BOND)=282.164 E(ANGL)=467.065 | | E(IMPR)=165.792 E(VDW )=12.675 E(CDIH)=38.646 E(NOE )=20.355 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1722.952 E(kin)=795.954 temperature=992.670 | | Etotal =926.997 grad(E)=103.536 E(BOND)=263.522 E(ANGL)=449.187 | | E(IMPR)=147.708 E(VDW )=12.311 E(CDIH)=36.170 E(NOE )=18.099 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1724.352 E(kin)=802.081 temperature=1000.311 | | Etotal =922.271 grad(E)=97.013 E(BOND)=265.955 E(ANGL)=448.221 | | E(IMPR)=143.475 E(VDW )=12.883 E(CDIH)=32.043 E(NOE )=19.695 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1659.586 E(kin)=785.770 temperature=979.969 | | Etotal =873.816 grad(E)=95.105 E(BOND)=282.594 E(ANGL)=403.841 | | E(IMPR)=119.714 E(VDW )=11.855 E(CDIH)=37.569 E(NOE )=18.242 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1709.989 E(kin)=740.202 temperature=923.140 | | Etotal =969.787 grad(E)=101.278 E(BOND)=326.125 E(ANGL)=454.300 | | E(IMPR)=117.040 E(VDW )=13.096 E(CDIH)=40.634 E(NOE )=18.592 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1694.244 E(kin)=750.625 temperature=936.139 | | Etotal =943.619 grad(E)=101.722 E(BOND)=287.061 E(ANGL)=469.718 | | E(IMPR)=110.613 E(VDW )=12.881 E(CDIH)=40.358 E(NOE )=22.989 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1677.943 E(kin)=807.936 temperature=1007.613 | | Etotal =870.007 grad(E)=95.282 E(BOND)=279.329 E(ANGL)=411.568 | | E(IMPR)=111.425 E(VDW )=12.463 E(CDIH)=33.386 E(NOE )=21.834 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1689.075 E(kin)=853.649 temperature=1064.624 | | Etotal =835.425 grad(E)=91.624 E(BOND)=283.564 E(ANGL)=382.843 | | E(IMPR)=93.066 E(VDW )=12.253 E(CDIH)=41.055 E(NOE )=22.644 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1707.440 E(kin)=844.232 temperature=1052.879 | | Etotal =863.209 grad(E)=94.802 E(BOND)=263.574 E(ANGL)=411.749 | | E(IMPR)=112.317 E(VDW )=13.896 E(CDIH)=44.440 E(NOE )=17.233 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1704.439 E(kin)=828.726 temperature=1033.541 | | Etotal =875.713 grad(E)=94.397 E(BOND)=286.465 E(ANGL)=402.856 | | E(IMPR)=117.097 E(VDW )=15.433 E(CDIH)=38.762 E(NOE )=15.100 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1715.489 E(kin)=783.142 temperature=976.692 | | Etotal =932.347 grad(E)=100.076 E(BOND)=289.241 E(ANGL)=441.261 | | E(IMPR)=119.804 E(VDW )=14.086 E(CDIH)=41.911 E(NOE )=26.043 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1705.237 E(kin)=789.629 temperature=984.782 | | Etotal =915.608 grad(E)=103.195 E(BOND)=296.776 E(ANGL)=448.022 | | E(IMPR)=107.469 E(VDW )=14.883 E(CDIH)=32.554 E(NOE )=15.904 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1693.609 E(kin)=815.697 temperature=1017.293 | | Etotal =877.912 grad(E)=94.958 E(BOND)=317.382 E(ANGL)=405.233 | | E(IMPR)=90.371 E(VDW )=14.497 E(CDIH)=29.990 E(NOE )=20.439 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1706.818 E(kin)=877.862 temperature=1094.821 | | Etotal =828.955 grad(E)=93.896 E(BOND)=257.082 E(ANGL)=433.736 | | E(IMPR)=74.622 E(VDW )=14.194 E(CDIH)=27.920 E(NOE )=21.401 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1666.725 E(kin)=834.953 temperature=1041.308 | | Etotal =831.771 grad(E)=94.596 E(BOND)=280.970 E(ANGL)=376.618 | | E(IMPR)=112.858 E(VDW )=14.467 E(CDIH)=30.950 E(NOE )=15.909 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1708.158 E(kin)=798.537 temperature=995.892 | | Etotal =909.621 grad(E)=98.014 E(BOND)=299.674 E(ANGL)=429.539 | | E(IMPR)=98.585 E(VDW )=14.770 E(CDIH)=36.355 E(NOE )=30.698 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1672.490 E(kin)=846.294 temperature=1055.451 | | Etotal =826.196 grad(E)=93.306 E(BOND)=256.283 E(ANGL)=407.289 | | E(IMPR)=103.577 E(VDW )=15.994 E(CDIH)=27.861 E(NOE )=15.192 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1689.592 E(kin)=860.783 temperature=1073.521 | | Etotal =828.809 grad(E)=88.719 E(BOND)=257.941 E(ANGL)=407.361 | | E(IMPR)=90.491 E(VDW )=16.283 E(CDIH)=30.995 E(NOE )=25.739 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1697.909 E(kin)=819.553 temperature=1022.102 | | Etotal =878.356 grad(E)=93.170 E(BOND)=288.593 E(ANGL)=405.444 | | E(IMPR)=102.263 E(VDW )=17.388 E(CDIH)=40.045 E(NOE )=24.623 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1712.341 E(kin)=804.290 temperature=1003.066 | | Etotal =908.051 grad(E)=96.586 E(BOND)=284.049 E(ANGL)=442.590 | | E(IMPR)=103.124 E(VDW )=18.279 E(CDIH)=39.360 E(NOE )=20.649 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1700.498 E(kin)=780.304 temperature=973.152 | | Etotal =920.193 grad(E)=101.581 E(BOND)=295.407 E(ANGL)=443.741 | | E(IMPR)=95.913 E(VDW )=18.647 E(CDIH)=42.277 E(NOE )=24.209 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1706.729 E(kin)=783.515 temperature=977.157 | | Etotal =923.214 grad(E)=93.196 E(BOND)=257.029 E(ANGL)=462.957 | | E(IMPR)=126.130 E(VDW )=19.823 E(CDIH)=34.726 E(NOE )=22.549 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1690.923 E(kin)=818.335 temperature=1020.582 | | Etotal =872.588 grad(E)=94.891 E(BOND)=258.434 E(ANGL)=423.359 | | E(IMPR)=119.112 E(VDW )=20.580 E(CDIH)=32.200 E(NOE )=18.903 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1717.333 E(kin)=807.794 temperature=1007.436 | | Etotal =909.539 grad(E)=98.620 E(BOND)=326.233 E(ANGL)=411.233 | | E(IMPR)=88.512 E(VDW )=19.733 E(CDIH)=41.048 E(NOE )=22.779 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1712.705 E(kin)=801.616 temperature=999.732 | | Etotal =911.088 grad(E)=101.067 E(BOND)=265.917 E(ANGL)=448.042 | | E(IMPR)=121.541 E(VDW )=19.120 E(CDIH)=39.477 E(NOE )=16.991 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1708.879 E(kin)=807.004 temperature=1006.451 | | Etotal =901.874 grad(E)=97.054 E(BOND)=301.120 E(ANGL)=409.075 | | E(IMPR)=113.964 E(VDW )=18.726 E(CDIH)=34.739 E(NOE )=24.249 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1685.419 E(kin)=794.327 temperature=990.641 | | Etotal =891.092 grad(E)=97.379 E(BOND)=301.935 E(ANGL)=424.883 | | E(IMPR)=95.450 E(VDW )=18.154 E(CDIH)=28.312 E(NOE )=22.359 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1690.436 E(kin)=797.636 temperature=994.767 | | Etotal =892.800 grad(E)=96.020 E(BOND)=276.963 E(ANGL)=434.167 | | E(IMPR)=111.436 E(VDW )=18.109 E(CDIH)=34.522 E(NOE )=17.603 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1703.367 E(kin)=789.522 temperature=984.648 | | Etotal =913.845 grad(E)=97.238 E(BOND)=256.308 E(ANGL)=462.843 | | E(IMPR)=126.345 E(VDW )=18.182 E(CDIH)=32.500 E(NOE )=17.668 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1696.331 E(kin)=834.032 temperature=1040.158 | | Etotal =862.299 grad(E)=95.197 E(BOND)=270.674 E(ANGL)=425.943 | | E(IMPR)=97.823 E(VDW )=15.087 E(CDIH)=34.936 E(NOE )=17.835 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1677.889 E(kin)=825.049 temperature=1028.955 | | Etotal =852.840 grad(E)=97.600 E(BOND)=269.425 E(ANGL)=416.982 | | E(IMPR)=110.528 E(VDW )=15.040 E(CDIH)=26.253 E(NOE )=14.612 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1681.310 E(kin)=847.497 temperature=1056.951 | | Etotal =833.813 grad(E)=95.371 E(BOND)=298.978 E(ANGL)=351.208 | | E(IMPR)=107.083 E(VDW )=15.755 E(CDIH)=39.133 E(NOE )=21.657 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1667.513 E(kin)=835.679 temperature=1042.213 | | Etotal =831.834 grad(E)=95.762 E(BOND)=250.738 E(ANGL)=389.403 | | E(IMPR)=131.647 E(VDW )=17.191 E(CDIH)=29.091 E(NOE )=13.763 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1704.828 E(kin)=840.238 temperature=1047.899 | | Etotal =864.590 grad(E)=96.247 E(BOND)=273.293 E(ANGL)=415.436 | | E(IMPR)=111.590 E(VDW )=17.647 E(CDIH)=26.186 E(NOE )=20.438 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1705.237 E(kin)=794.939 temperature=991.404 | | Etotal =910.298 grad(E)=98.171 E(BOND)=276.685 E(ANGL)=448.613 | | E(IMPR)=124.374 E(VDW )=19.211 E(CDIH)=31.124 E(NOE )=10.290 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1729.011 E(kin)=809.974 temperature=1010.155 | | Etotal =919.036 grad(E)=99.088 E(BOND)=269.542 E(ANGL)=439.038 | | E(IMPR)=123.971 E(VDW )=19.931 E(CDIH)=40.784 E(NOE )=25.770 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1724.213 E(kin)=866.257 temperature=1080.348 | | Etotal =857.956 grad(E)=100.847 E(BOND)=317.174 E(ANGL)=330.317 | | E(IMPR)=134.720 E(VDW )=19.664 E(CDIH)=41.071 E(NOE )=15.009 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1715.257 E(kin)=846.858 temperature=1056.154 | | Etotal =868.399 grad(E)=96.474 E(BOND)=222.429 E(ANGL)=424.288 | | E(IMPR)=140.821 E(VDW )=21.103 E(CDIH)=37.704 E(NOE )=22.053 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1698.180 E(kin)=829.035 temperature=1033.927 | | Etotal =869.144 grad(E)=92.727 E(BOND)=278.664 E(ANGL)=408.668 | | E(IMPR)=100.326 E(VDW )=19.462 E(CDIH)=37.235 E(NOE )=24.789 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1705.813 E(kin)=825.576 temperature=1029.613 | | Etotal =880.237 grad(E)=98.886 E(BOND)=315.224 E(ANGL)=394.744 | | E(IMPR)=112.530 E(VDW )=19.683 E(CDIH)=26.545 E(NOE )=11.511 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1734.198 E(kin)=806.436 temperature=1005.742 | | Etotal =927.762 grad(E)=100.546 E(BOND)=297.924 E(ANGL)=410.095 | | E(IMPR)=137.298 E(VDW )=21.429 E(CDIH)=28.872 E(NOE )=32.145 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1695.026 E(kin)=838.506 temperature=1045.739 | | Etotal =856.520 grad(E)=99.190 E(BOND)=295.938 E(ANGL)=334.098 | | E(IMPR)=150.970 E(VDW )=21.858 E(CDIH)=31.136 E(NOE )=22.519 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1688.881 E(kin)=804.261 temperature=1003.030 | | Etotal =884.620 grad(E)=98.423 E(BOND)=254.147 E(ANGL)=404.783 | | E(IMPR)=153.018 E(VDW )=21.086 E(CDIH)=33.092 E(NOE )=18.493 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1707.662 E(kin)=841.287 temperature=1049.207 | | Etotal =866.375 grad(E)=103.142 E(BOND)=261.756 E(ANGL)=375.687 | | E(IMPR)=147.732 E(VDW )=21.109 E(CDIH)=39.364 E(NOE )=20.727 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1710.764 E(kin)=870.802 temperature=1086.016 | | Etotal =839.962 grad(E)=91.309 E(BOND)=252.737 E(ANGL)=383.742 | | E(IMPR)=116.160 E(VDW )=19.260 E(CDIH)=49.828 E(NOE )=18.235 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1694.086 E(kin)=796.879 temperature=993.824 | | Etotal =897.207 grad(E)=95.419 E(BOND)=286.793 E(ANGL)=418.577 | | E(IMPR)=115.440 E(VDW )=17.597 E(CDIH)=39.870 E(NOE )=18.929 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1710.543 E(kin)=770.747 temperature=961.233 | | Etotal =939.796 grad(E)=101.516 E(BOND)=276.822 E(ANGL)=454.788 | | E(IMPR)=126.541 E(VDW )=16.233 E(CDIH)=39.934 E(NOE )=25.478 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1717.789 E(kin)=823.819 temperature=1027.422 | | Etotal =893.970 grad(E)=98.546 E(BOND)=287.686 E(ANGL)=387.384 | | E(IMPR)=120.542 E(VDW )=15.473 E(CDIH)=45.987 E(NOE )=36.899 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1743.127 E(kin)=812.476 temperature=1013.275 | | Etotal =930.651 grad(E)=100.655 E(BOND)=288.897 E(ANGL)=372.229 | | E(IMPR)=167.276 E(VDW )=16.135 E(CDIH)=40.773 E(NOE )=45.342 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1698.127 E(kin)=782.661 temperature=976.091 | | Etotal =915.466 grad(E)=96.629 E(BOND)=273.019 E(ANGL)=438.843 | | E(IMPR)=122.585 E(VDW )=14.868 E(CDIH)=38.312 E(NOE )=27.840 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1674.646 E(kin)=820.173 temperature=1022.875 | | Etotal =854.472 grad(E)=93.602 E(BOND)=250.216 E(ANGL)=417.786 | | E(IMPR)=118.371 E(VDW )=15.454 E(CDIH)=36.306 E(NOE )=16.338 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1657.778 E(kin)=815.865 temperature=1017.502 | | Etotal =841.912 grad(E)=95.333 E(BOND)=280.347 E(ANGL)=394.548 | | E(IMPR)=95.123 E(VDW )=16.421 E(CDIH)=39.157 E(NOE )=16.317 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1698.729 E(kin)=774.256 temperature=965.609 | | Etotal =924.473 grad(E)=95.322 E(BOND)=323.787 E(ANGL)=371.072 | | E(IMPR)=143.004 E(VDW )=17.891 E(CDIH)=40.918 E(NOE )=27.800 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1709.352 E(kin)=817.692 temperature=1019.780 | | Etotal =891.660 grad(E)=95.964 E(BOND)=315.538 E(ANGL)=395.455 | | E(IMPR)=112.172 E(VDW )=18.761 E(CDIH)=32.363 E(NOE )=17.371 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1690.113 E(kin)=796.527 temperature=993.384 | | Etotal =893.587 grad(E)=96.500 E(BOND)=298.250 E(ANGL)=440.522 | | E(IMPR)=95.140 E(VDW )=16.639 E(CDIH)=24.024 E(NOE )=19.012 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1709.983 E(kin)=758.899 temperature=946.457 | | Etotal =951.084 grad(E)=97.155 E(BOND)=334.917 E(ANGL)=437.212 | | E(IMPR)=108.006 E(VDW )=15.439 E(CDIH)=30.894 E(NOE )=24.616 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1712.703 E(kin)=782.265 temperature=975.598 | | Etotal =930.438 grad(E)=96.554 E(BOND)=313.702 E(ANGL)=438.995 | | E(IMPR)=105.973 E(VDW )=15.745 E(CDIH)=29.970 E(NOE )=26.053 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1703.031 E(kin)=830.647 temperature=1035.937 | | Etotal =872.384 grad(E)=92.901 E(BOND)=284.490 E(ANGL)=395.892 | | E(IMPR)=102.605 E(VDW )=16.863 E(CDIH)=38.251 E(NOE )=34.283 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1695.223 E(kin)=770.461 temperature=960.877 | | Etotal =924.761 grad(E)=97.054 E(BOND)=331.752 E(ANGL)=411.396 | | E(IMPR)=108.480 E(VDW )=17.779 E(CDIH)=30.200 E(NOE )=25.155 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1681.256 E(kin)=787.314 temperature=981.894 | | Etotal =893.942 grad(E)=94.280 E(BOND)=319.214 E(ANGL)=374.325 | | E(IMPR)=115.722 E(VDW )=17.734 E(CDIH)=46.423 E(NOE )=20.524 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1694.670 E(kin)=806.712 temperature=1006.087 | | Etotal =887.957 grad(E)=95.460 E(BOND)=296.942 E(ANGL)=413.627 | | E(IMPR)=102.204 E(VDW )=17.995 E(CDIH)=34.418 E(NOE )=22.772 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1713.129 E(kin)=797.382 temperature=994.451 | | Etotal =915.747 grad(E)=95.364 E(BOND)=292.190 E(ANGL)=431.213 | | E(IMPR)=104.585 E(VDW )=19.203 E(CDIH)=39.393 E(NOE )=29.164 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1696.938 E(kin)=821.936 temperature=1025.074 | | Etotal =875.001 grad(E)=93.507 E(BOND)=289.915 E(ANGL)=420.488 | | E(IMPR)=92.731 E(VDW )=18.839 E(CDIH)=32.985 E(NOE )=20.043 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1684.762 E(kin)=723.968 temperature=902.892 | | Etotal =960.794 grad(E)=99.002 E(BOND)=343.897 E(ANGL)=392.588 | | E(IMPR)=144.402 E(VDW )=16.373 E(CDIH)=31.071 E(NOE )=32.463 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1684.014 E(kin)=812.469 temperature=1013.267 | | Etotal =871.545 grad(E)=97.681 E(BOND)=260.576 E(ANGL)=421.779 | | E(IMPR)=109.239 E(VDW )=15.594 E(CDIH)=36.109 E(NOE )=28.247 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1689.890 E(kin)=803.401 temperature=1001.958 | | Etotal =886.488 grad(E)=95.773 E(BOND)=314.402 E(ANGL)=374.624 | | E(IMPR)=117.286 E(VDW )=15.759 E(CDIH)=43.086 E(NOE )=21.332 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1668.864 E(kin)=756.813 temperature=943.856 | | Etotal =912.050 grad(E)=97.845 E(BOND)=298.954 E(ANGL)=439.140 | | E(IMPR)=112.683 E(VDW )=16.034 E(CDIH)=33.776 E(NOE )=11.463 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1674.126 E(kin)=837.633 temperature=1044.649 | | Etotal =836.493 grad(E)=94.386 E(BOND)=280.591 E(ANGL)=365.232 | | E(IMPR)=126.047 E(VDW )=16.218 E(CDIH)=36.539 E(NOE )=11.866 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1688.516 E(kin)=833.214 temperature=1039.138 | | Etotal =855.302 grad(E)=96.648 E(BOND)=283.430 E(ANGL)=382.983 | | E(IMPR)=113.806 E(VDW )=17.179 E(CDIH)=40.659 E(NOE )=17.245 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1731.125 E(kin)=847.008 temperature=1056.342 | | Etotal =884.117 grad(E)=95.018 E(BOND)=262.605 E(ANGL)=412.692 | | E(IMPR)=111.147 E(VDW )=17.216 E(CDIH)=54.466 E(NOE )=25.992 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1703.323 E(kin)=837.701 temperature=1044.735 | | Etotal =865.622 grad(E)=92.469 E(BOND)=305.342 E(ANGL)=371.720 | | E(IMPR)=99.953 E(VDW )=17.342 E(CDIH)=46.364 E(NOE )=24.901 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1711.085 E(kin)=844.859 temperature=1053.662 | | Etotal =866.226 grad(E)=96.977 E(BOND)=232.485 E(ANGL)=413.762 | | E(IMPR)=126.081 E(VDW )=18.534 E(CDIH)=50.923 E(NOE )=24.442 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1710.815 E(kin)=805.383 temperature=1004.429 | | Etotal =905.432 grad(E)=97.542 E(BOND)=265.122 E(ANGL)=438.205 | | E(IMPR)=102.490 E(VDW )=18.092 E(CDIH)=52.780 E(NOE )=28.743 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1698.338 E(kin)=806.571 temperature=1005.911 | | Etotal =891.767 grad(E)=96.339 E(BOND)=281.406 E(ANGL)=424.415 | | E(IMPR)=89.691 E(VDW )=18.037 E(CDIH)=50.600 E(NOE )=27.618 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1697.115 E(kin)=818.599 temperature=1020.911 | | Etotal =878.517 grad(E)=94.390 E(BOND)=291.315 E(ANGL)=405.197 | | E(IMPR)=94.000 E(VDW )=16.832 E(CDIH)=48.736 E(NOE )=22.436 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1687.883 E(kin)=791.531 temperature=987.153 | | Etotal =896.352 grad(E)=93.474 E(BOND)=268.484 E(ANGL)=418.948 | | E(IMPR)=107.895 E(VDW )=17.231 E(CDIH)=58.487 E(NOE )=25.307 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1710.702 E(kin)=806.797 temperature=1006.192 | | Etotal =903.905 grad(E)=97.772 E(BOND)=279.516 E(ANGL)=424.021 | | E(IMPR)=107.853 E(VDW )=17.140 E(CDIH)=50.627 E(NOE )=24.748 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1723.297 E(kin)=824.974 temperature=1028.862 | | Etotal =898.323 grad(E)=97.583 E(BOND)=285.331 E(ANGL)=440.452 | | E(IMPR)=91.753 E(VDW )=16.909 E(CDIH)=44.163 E(NOE )=19.716 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1700.069 E(kin)=851.779 temperature=1062.291 | | Etotal =848.290 grad(E)=95.320 E(BOND)=261.689 E(ANGL)=406.466 | | E(IMPR)=95.876 E(VDW )=17.649 E(CDIH)=40.776 E(NOE )=25.834 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1686.359 E(kin)=830.831 temperature=1036.166 | | Etotal =855.528 grad(E)=96.016 E(BOND)=257.113 E(ANGL)=439.706 | | E(IMPR)=91.863 E(VDW )=17.494 E(CDIH)=38.548 E(NOE )=10.804 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1699.848 E(kin)=800.499 temperature=998.338 | | Etotal =899.349 grad(E)=99.693 E(BOND)=278.875 E(ANGL)=444.618 | | E(IMPR)=97.783 E(VDW )=17.310 E(CDIH)=35.254 E(NOE )=25.509 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1717.930 E(kin)=806.372 temperature=1005.662 | | Etotal =911.558 grad(E)=98.539 E(BOND)=318.277 E(ANGL)=399.103 | | E(IMPR)=111.202 E(VDW )=16.830 E(CDIH)=37.441 E(NOE )=28.706 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1675.077 E(kin)=822.919 temperature=1026.299 | | Etotal =852.159 grad(E)=89.525 E(BOND)=274.378 E(ANGL)=388.853 | | E(IMPR)=105.960 E(VDW )=16.497 E(CDIH)=35.407 E(NOE )=31.064 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1680.938 E(kin)=823.523 temperature=1027.053 | | Etotal =857.415 grad(E)=92.416 E(BOND)=272.663 E(ANGL)=423.939 | | E(IMPR)=85.763 E(VDW )=19.553 E(CDIH)=45.509 E(NOE )=9.988 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1730.153 E(kin)=833.414 temperature=1039.388 | | Etotal =896.739 grad(E)=91.475 E(BOND)=332.658 E(ANGL)=365.805 | | E(IMPR)=109.981 E(VDW )=20.095 E(CDIH)=56.662 E(NOE )=11.539 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1717.608 E(kin)=829.451 temperature=1034.445 | | Etotal =888.158 grad(E)=94.784 E(BOND)=304.034 E(ANGL)=396.477 | | E(IMPR)=112.814 E(VDW )=20.491 E(CDIH)=42.922 E(NOE )=11.418 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1699.989 E(kin)=829.777 temperature=1034.852 | | Etotal =870.212 grad(E)=92.375 E(BOND)=316.527 E(ANGL)=399.153 | | E(IMPR)=82.275 E(VDW )=20.865 E(CDIH)=39.000 E(NOE )=12.392 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1667.617 E(kin)=830.642 temperature=1035.931 | | Etotal =836.975 grad(E)=90.689 E(BOND)=245.036 E(ANGL)=421.770 | | E(IMPR)=95.241 E(VDW )=20.767 E(CDIH)=40.601 E(NOE )=13.559 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1682.437 E(kin)=794.502 temperature=990.859 | | Etotal =887.935 grad(E)=97.417 E(BOND)=327.362 E(ANGL)=383.778 | | E(IMPR)=106.080 E(VDW )=21.917 E(CDIH)=31.664 E(NOE )=17.134 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1691.015 E(kin)=811.724 temperature=1012.338 | | Etotal =879.290 grad(E)=97.445 E(BOND)=313.497 E(ANGL)=426.377 | | E(IMPR)=76.846 E(VDW )=21.298 E(CDIH)=28.564 E(NOE )=12.709 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1652.478 E(kin)=777.190 temperature=969.269 | | Etotal =875.287 grad(E)=95.964 E(BOND)=311.807 E(ANGL)=370.398 | | E(IMPR)=116.278 E(VDW )=20.013 E(CDIH)=24.005 E(NOE )=32.786 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1681.737 E(kin)=831.757 temperature=1037.322 | | Etotal =849.980 grad(E)=95.910 E(BOND)=281.591 E(ANGL)=377.508 | | E(IMPR)=112.457 E(VDW )=18.998 E(CDIH)=26.702 E(NOE )=32.723 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1671.553 E(kin)=816.261 temperature=1017.995 | | Etotal =855.292 grad(E)=94.475 E(BOND)=274.108 E(ANGL)=400.112 | | E(IMPR)=106.190 E(VDW )=17.461 E(CDIH)=38.790 E(NOE )=18.631 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1721.835 E(kin)=822.521 temperature=1025.803 | | Etotal =899.314 grad(E)=98.188 E(BOND)=267.524 E(ANGL)=398.586 | | E(IMPR)=139.122 E(VDW )=15.759 E(CDIH)=51.322 E(NOE )=27.001 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1719.220 E(kin)=743.763 temperature=927.580 | | Etotal =975.457 grad(E)=101.011 E(BOND)=341.206 E(ANGL)=423.625 | | E(IMPR)=124.932 E(VDW )=16.135 E(CDIH)=46.783 E(NOE )=22.776 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1691.016 E(kin)=808.673 temperature=1008.532 | | Etotal =882.343 grad(E)=95.366 E(BOND)=321.105 E(ANGL)=389.310 | | E(IMPR)=97.550 E(VDW )=16.020 E(CDIH)=42.599 E(NOE )=15.758 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1675.862 E(kin)=886.591 temperature=1105.707 | | Etotal =789.271 grad(E)=91.040 E(BOND)=312.209 E(ANGL)=342.292 | | E(IMPR)=80.364 E(VDW )=17.497 E(CDIH)=26.129 E(NOE )=10.780 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1665.671 E(kin)=771.377 temperature=962.019 | | Etotal =894.294 grad(E)=98.703 E(BOND)=316.578 E(ANGL)=399.217 | | E(IMPR)=107.053 E(VDW )=18.846 E(CDIH)=22.577 E(NOE )=30.023 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1671.446 E(kin)=826.344 temperature=1030.570 | | Etotal =845.102 grad(E)=96.102 E(BOND)=298.419 E(ANGL)=382.493 | | E(IMPR)=98.916 E(VDW )=20.022 E(CDIH)=26.285 E(NOE )=18.966 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1694.126 E(kin)=771.053 temperature=961.615 | | Etotal =923.073 grad(E)=102.388 E(BOND)=327.791 E(ANGL)=405.230 | | E(IMPR)=120.921 E(VDW )=18.497 E(CDIH)=32.175 E(NOE )=18.457 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1678.103 E(kin)=815.531 temperature=1017.085 | | Etotal =862.573 grad(E)=95.665 E(BOND)=276.660 E(ANGL)=413.062 | | E(IMPR)=108.628 E(VDW )=18.152 E(CDIH)=35.280 E(NOE )=10.792 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1669.852 E(kin)=792.030 temperature=987.776 | | Etotal =877.823 grad(E)=95.760 E(BOND)=275.225 E(ANGL)=408.852 | | E(IMPR)=123.238 E(VDW )=17.184 E(CDIH)=28.602 E(NOE )=24.722 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1694.361 E(kin)=819.845 temperature=1022.465 | | Etotal =874.517 grad(E)=96.942 E(BOND)=280.052 E(ANGL)=399.152 | | E(IMPR)=111.295 E(VDW )=15.550 E(CDIH)=40.173 E(NOE )=28.294 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1683.529 E(kin)=786.596 temperature=980.998 | | Etotal =896.933 grad(E)=99.142 E(BOND)=313.850 E(ANGL)=385.019 | | E(IMPR)=113.968 E(VDW )=15.411 E(CDIH)=43.901 E(NOE )=24.783 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1718.473 E(kin)=789.093 temperature=984.114 | | Etotal =929.380 grad(E)=97.677 E(BOND)=288.551 E(ANGL)=441.774 | | E(IMPR)=105.339 E(VDW )=16.424 E(CDIH)=51.215 E(NOE )=26.076 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1714.991 E(kin)=782.628 temperature=976.050 | | Etotal =932.363 grad(E)=100.666 E(BOND)=311.300 E(ANGL)=434.416 | | E(IMPR)=102.315 E(VDW )=16.906 E(CDIH)=47.530 E(NOE )=19.896 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1725.482 E(kin)=749.614 temperature=934.877 | | Etotal =975.868 grad(E)=102.547 E(BOND)=331.200 E(ANGL)=456.147 | | E(IMPR)=114.338 E(VDW )=19.073 E(CDIH)=38.422 E(NOE )=16.688 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1709.579 E(kin)=821.487 temperature=1024.514 | | Etotal =888.091 grad(E)=95.271 E(BOND)=309.097 E(ANGL)=396.543 | | E(IMPR)=90.546 E(VDW )=21.298 E(CDIH)=47.483 E(NOE )=23.123 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1736.138 E(kin)=755.540 temperature=942.268 | | Etotal =980.597 grad(E)=102.650 E(BOND)=328.080 E(ANGL)=443.003 | | E(IMPR)=110.084 E(VDW )=23.247 E(CDIH)=42.515 E(NOE )=33.668 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1697.800 E(kin)=815.930 temperature=1017.583 | | Etotal =881.870 grad(E)=95.828 E(BOND)=311.076 E(ANGL)=378.392 | | E(IMPR)=100.851 E(VDW )=21.775 E(CDIH)=36.776 E(NOE )=33.000 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1709.878 E(kin)=788.959 temperature=983.946 | | Etotal =920.920 grad(E)=99.249 E(BOND)=297.227 E(ANGL)=449.354 | | E(IMPR)=87.554 E(VDW )=19.551 E(CDIH)=41.286 E(NOE )=25.947 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1701.658 E(kin)=818.328 temperature=1020.573 | | Etotal =883.330 grad(E)=96.772 E(BOND)=278.009 E(ANGL)=415.309 | | E(IMPR)=114.437 E(VDW )=17.797 E(CDIH)=30.014 E(NOE )=27.763 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1693.838 E(kin)=800.355 temperature=998.158 | | Etotal =893.483 grad(E)=96.149 E(BOND)=283.730 E(ANGL)=425.283 | | E(IMPR)=115.724 E(VDW )=18.053 E(CDIH)=30.998 E(NOE )=19.696 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1696.211 E(kin)=823.785 temperature=1027.379 | | Etotal =872.426 grad(E)=96.216 E(BOND)=292.481 E(ANGL)=419.082 | | E(IMPR)=100.633 E(VDW )=18.250 E(CDIH)=27.959 E(NOE )=14.022 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1713.585 E(kin)=815.001 temperature=1016.425 | | Etotal =898.584 grad(E)=99.413 E(BOND)=280.663 E(ANGL)=421.767 | | E(IMPR)=122.544 E(VDW )=16.444 E(CDIH)=34.400 E(NOE )=22.765 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1700.584 E(kin)=802.001 temperature=1000.211 | | Etotal =898.583 grad(E)=99.515 E(BOND)=321.812 E(ANGL)=380.556 | | E(IMPR)=127.481 E(VDW )=15.583 E(CDIH)=38.799 E(NOE )=14.352 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1720.003 E(kin)=808.503 temperature=1008.320 | | Etotal =911.500 grad(E)=100.111 E(BOND)=249.274 E(ANGL)=455.322 | | E(IMPR)=126.351 E(VDW )=16.229 E(CDIH)=39.819 E(NOE )=24.505 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1683.236 E(kin)=842.127 temperature=1050.254 | | Etotal =841.110 grad(E)=93.760 E(BOND)=252.029 E(ANGL)=415.273 | | E(IMPR)=91.663 E(VDW )=18.113 E(CDIH)=42.110 E(NOE )=21.923 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1688.353 E(kin)=829.702 temperature=1034.759 | | Etotal =858.650 grad(E)=95.961 E(BOND)=272.088 E(ANGL)=394.440 | | E(IMPR)=114.093 E(VDW )=19.375 E(CDIH)=37.349 E(NOE )=21.304 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1727.470 E(kin)=772.702 temperature=963.671 | | Etotal =954.768 grad(E)=102.104 E(BOND)=278.628 E(ANGL)=472.135 | | E(IMPR)=125.342 E(VDW )=20.154 E(CDIH)=30.168 E(NOE )=28.342 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1716.163 E(kin)=838.211 temperature=1045.370 | | Etotal =877.953 grad(E)=97.207 E(BOND)=290.163 E(ANGL)=391.087 | | E(IMPR)=114.607 E(VDW )=19.585 E(CDIH)=36.672 E(NOE )=25.839 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1734.114 E(kin)=777.156 temperature=969.226 | | Etotal =956.958 grad(E)=100.185 E(BOND)=315.614 E(ANGL)=449.070 | | E(IMPR)=105.708 E(VDW )=21.987 E(CDIH)=43.158 E(NOE )=21.421 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1726.582 E(kin)=780.151 temperature=972.962 | | Etotal =946.431 grad(E)=101.162 E(BOND)=307.982 E(ANGL)=426.989 | | E(IMPR)=125.063 E(VDW )=21.712 E(CDIH)=45.046 E(NOE )=19.640 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1713.740 E(kin)=806.314 temperature=1005.591 | | Etotal =907.426 grad(E)=98.437 E(BOND)=293.491 E(ANGL)=410.664 | | E(IMPR)=116.464 E(VDW )=21.308 E(CDIH)=45.680 E(NOE )=19.818 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1718.563 E(kin)=770.104 temperature=960.431 | | Etotal =948.459 grad(E)=98.135 E(BOND)=280.946 E(ANGL)=448.453 | | E(IMPR)=141.972 E(VDW )=18.260 E(CDIH)=43.770 E(NOE )=15.058 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1704.798 E(kin)=813.565 temperature=1014.633 | | Etotal =891.233 grad(E)=94.521 E(BOND)=309.965 E(ANGL)=415.488 | | E(IMPR)=92.507 E(VDW )=16.139 E(CDIH)=39.667 E(NOE )=17.468 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1664.836 E(kin)=819.298 temperature=1021.783 | | Etotal =845.538 grad(E)=91.947 E(BOND)=264.681 E(ANGL)=417.787 | | E(IMPR)=94.721 E(VDW )=16.585 E(CDIH)=39.171 E(NOE )=12.593 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1684.548 E(kin)=802.790 temperature=1001.195 | | Etotal =881.758 grad(E)=94.676 E(BOND)=282.729 E(ANGL)=423.107 | | E(IMPR)=92.213 E(VDW )=15.696 E(CDIH)=39.069 E(NOE )=28.946 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1703.641 E(kin)=795.034 temperature=991.522 | | Etotal =908.607 grad(E)=98.470 E(BOND)=289.222 E(ANGL)=427.560 | | E(IMPR)=107.832 E(VDW )=16.267 E(CDIH)=35.223 E(NOE )=32.502 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1718.277 E(kin)=801.487 temperature=999.570 | | Etotal =916.790 grad(E)=99.669 E(BOND)=313.460 E(ANGL)=410.852 | | E(IMPR)=110.851 E(VDW )=17.053 E(CDIH)=39.573 E(NOE )=25.002 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1700.216 E(kin)=782.182 temperature=975.494 | | Etotal =918.034 grad(E)=99.515 E(BOND)=292.173 E(ANGL)=418.368 | | E(IMPR)=123.730 E(VDW )=17.341 E(CDIH)=33.846 E(NOE )=32.576 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1728.304 E(kin)=805.168 temperature=1004.161 | | Etotal =923.136 grad(E)=101.754 E(BOND)=255.429 E(ANGL)=469.978 | | E(IMPR)=115.967 E(VDW )=19.735 E(CDIH)=42.990 E(NOE )=19.036 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1695.953 E(kin)=873.213 temperature=1089.023 | | Etotal =822.741 grad(E)=87.929 E(BOND)=285.299 E(ANGL)=365.063 | | E(IMPR)=87.853 E(VDW )=19.600 E(CDIH)=41.063 E(NOE )=23.864 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3266.433 E(kin)=769.458 temperature=959.625 | | Etotal =2496.976 grad(E)=131.720 E(BOND)=311.492 E(ANGL)=434.909 | | E(IMPR)=105.336 E(VDW )=13.347 E(CDIH)=1601.717 E(NOE )=30.175 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1523.071 E(kin)=728.564 temperature=908.625 | | Etotal =794.507 grad(E)=72.049 E(BOND)=183.697 E(ANGL)=405.599 | | E(IMPR)=85.109 E(VDW )=13.936 E(CDIH)=57.786 E(NOE )=48.380 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956447 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1527.802 E(kin)=728.564 temperature=908.625 | | Etotal =799.239 grad(E)=72.050 E(BOND)=183.697 E(ANGL)=405.599 | | E(IMPR)=85.109 E(VDW )=18.668 E(CDIH)=57.786 E(NOE )=48.380 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1516.919 E(kin)=749.748 temperature=935.044 | | Etotal =767.171 grad(E)=73.832 E(BOND)=200.980 E(ANGL)=347.398 | | E(IMPR)=80.683 E(VDW )=12.708 E(CDIH)=55.327 E(NOE )=70.076 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03894 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1521.042 E(kin)=749.748 temperature=935.044 | | Etotal =771.295 grad(E)=73.834 E(BOND)=200.980 E(ANGL)=347.398 | | E(IMPR)=80.683 E(VDW )=16.831 E(CDIH)=55.327 E(NOE )=70.076 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1433.031 E(kin)=714.155 temperature=890.655 | | Etotal =718.876 grad(E)=72.054 E(BOND)=173.704 E(ANGL)=332.494 | | E(IMPR)=74.614 E(VDW )=19.769 E(CDIH)=34.627 E(NOE )=83.667 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04783 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1439.640 E(kin)=714.155 temperature=890.655 | | Etotal =725.484 grad(E)=72.057 E(BOND)=173.704 E(ANGL)=332.494 | | E(IMPR)=74.614 E(VDW )=26.377 E(CDIH)=34.627 E(NOE )=83.667 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1370.789 E(kin)=608.246 temperature=758.571 | | Etotal =762.543 grad(E)=76.901 E(BOND)=187.974 E(ANGL)=357.442 | | E(IMPR)=86.106 E(VDW )=23.574 E(CDIH)=66.414 E(NOE )=41.033 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948214 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1378.563 E(kin)=608.246 temperature=758.571 | | Etotal =770.317 grad(E)=76.905 E(BOND)=187.974 E(ANGL)=357.442 | | E(IMPR)=86.106 E(VDW )=31.348 E(CDIH)=66.414 E(NOE )=41.033 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1266.839 E(kin)=628.567 temperature=783.914 | | Etotal =638.272 grad(E)=70.657 E(BOND)=199.378 E(ANGL)=285.358 | | E(IMPR)=54.083 E(VDW )=14.269 E(CDIH)=36.434 E(NOE )=48.750 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04522 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1270.763 E(kin)=628.567 temperature=783.914 | | Etotal =642.196 grad(E)=70.657 E(BOND)=199.378 E(ANGL)=285.358 | | E(IMPR)=54.083 E(VDW )=18.192 E(CDIH)=36.434 E(NOE )=48.750 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1190.144 E(kin)=585.145 temperature=729.761 | | Etotal =604.999 grad(E)=69.975 E(BOND)=146.092 E(ANGL)=277.687 | | E(IMPR)=59.270 E(VDW )=38.339 E(CDIH)=18.176 E(NOE )=65.434 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04252 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1202.673 E(kin)=585.145 temperature=729.761 | | Etotal =617.527 grad(E)=69.982 E(BOND)=146.092 E(ANGL)=277.687 | | E(IMPR)=59.270 E(VDW )=50.868 E(CDIH)=18.176 E(NOE )=65.434 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1150.124 E(kin)=545.381 temperature=680.169 | | Etotal =604.743 grad(E)=71.120 E(BOND)=145.624 E(ANGL)=252.694 | | E(IMPR)=78.175 E(VDW )=27.269 E(CDIH)=19.995 E(NOE )=80.986 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04641 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1157.936 E(kin)=545.381 temperature=680.169 | | Etotal =612.555 grad(E)=71.137 E(BOND)=145.624 E(ANGL)=252.694 | | E(IMPR)=78.175 E(VDW )=35.082 E(CDIH)=19.995 E(NOE )=80.986 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1066.542 E(kin)=471.024 temperature=587.435 | | Etotal =595.518 grad(E)=71.798 E(BOND)=157.943 E(ANGL)=260.368 | | E(IMPR)=56.398 E(VDW )=36.898 E(CDIH)=37.554 E(NOE )=46.357 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979058 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1077.283 E(kin)=471.024 temperature=587.435 | | Etotal =606.259 grad(E)=71.810 E(BOND)=157.943 E(ANGL)=260.368 | | E(IMPR)=56.398 E(VDW )=47.639 E(CDIH)=37.554 E(NOE )=46.357 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1013.404 E(kin)=443.273 temperature=552.826 | | Etotal =570.130 grad(E)=71.873 E(BOND)=144.792 E(ANGL)=234.155 | | E(IMPR)=65.391 E(VDW )=34.471 E(CDIH)=34.049 E(NOE )=57.273 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00514 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1022.672 E(kin)=443.273 temperature=552.826 | | Etotal =579.399 grad(E)=71.882 E(BOND)=144.792 E(ANGL)=234.155 | | E(IMPR)=65.391 E(VDW )=43.739 E(CDIH)=34.049 E(NOE )=57.273 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=902.857 E(kin)=403.092 temperature=502.714 | | Etotal =499.765 grad(E)=66.965 E(BOND)=113.766 E(ANGL)=194.036 | | E(IMPR)=58.501 E(VDW )=35.482 E(CDIH)=18.072 E(NOE )=79.908 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00543 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=911.808 E(kin)=403.092 temperature=502.714 | | Etotal =508.716 grad(E)=66.970 E(BOND)=113.766 E(ANGL)=194.036 | | E(IMPR)=58.501 E(VDW )=44.433 E(CDIH)=18.072 E(NOE )=79.908 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=817.195 E(kin)=350.735 temperature=437.417 | | Etotal =466.461 grad(E)=61.973 E(BOND)=126.226 E(ANGL)=197.121 | | E(IMPR)=37.720 E(VDW )=29.354 E(CDIH)=18.008 E(NOE )=58.031 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972038 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=822.892 E(kin)=350.735 temperature=437.417 | | Etotal =472.157 grad(E)=61.990 E(BOND)=126.226 E(ANGL)=197.121 | | E(IMPR)=37.720 E(VDW )=35.051 E(CDIH)=18.008 E(NOE )=58.031 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=747.571 E(kin)=338.585 temperature=422.265 | | Etotal =408.986 grad(E)=58.228 E(BOND)=108.525 E(ANGL)=159.344 | | E(IMPR)=38.202 E(VDW )=31.228 E(CDIH)=9.587 E(NOE )=62.099 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05566 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=753.416 E(kin)=338.585 temperature=422.265 | | Etotal =414.830 grad(E)=58.241 E(BOND)=108.525 E(ANGL)=159.344 | | E(IMPR)=38.202 E(VDW )=37.072 E(CDIH)=9.587 E(NOE )=62.099 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=669.122 E(kin)=277.415 temperature=345.976 | | Etotal =391.707 grad(E)=56.148 E(BOND)=95.178 E(ANGL)=152.468 | | E(IMPR)=35.812 E(VDW )=22.123 E(CDIH)=6.195 E(NOE )=79.931 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988504 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=671.139 E(kin)=277.415 temperature=345.976 | | Etotal =393.724 grad(E)=56.140 E(BOND)=95.178 E(ANGL)=152.468 | | E(IMPR)=35.812 E(VDW )=24.140 E(CDIH)=6.195 E(NOE )=79.931 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=592.734 E(kin)=248.161 temperature=309.493 | | Etotal =344.573 grad(E)=50.579 E(BOND)=89.273 E(ANGL)=125.406 | | E(IMPR)=39.370 E(VDW )=19.947 E(CDIH)=8.951 E(NOE )=61.627 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03164 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=594.987 E(kin)=248.161 temperature=309.493 | | Etotal =346.826 grad(E)=50.599 E(BOND)=89.273 E(ANGL)=125.406 | | E(IMPR)=39.370 E(VDW )=22.200 E(CDIH)=8.951 E(NOE )=61.627 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=505.236 E(kin)=206.777 temperature=257.881 | | Etotal =298.459 grad(E)=47.191 E(BOND)=65.809 E(ANGL)=119.047 | | E(IMPR)=31.010 E(VDW )=13.541 E(CDIH)=11.409 E(NOE )=57.642 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03152 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=506.382 E(kin)=206.777 temperature=257.881 | | Etotal =299.605 grad(E)=47.209 E(BOND)=65.809 E(ANGL)=119.047 | | E(IMPR)=31.010 E(VDW )=14.687 E(CDIH)=11.409 E(NOE )=57.642 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=423.405 E(kin)=152.215 temperature=189.835 | | Etotal =271.189 grad(E)=45.603 E(BOND)=63.206 E(ANGL)=95.602 | | E(IMPR)=29.964 E(VDW )=14.427 E(CDIH)=14.457 E(NOE )=53.533 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.949173 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=423.114 E(kin)=152.215 temperature=189.835 | | Etotal =270.899 grad(E)=45.602 E(BOND)=63.206 E(ANGL)=95.602 | | E(IMPR)=29.964 E(VDW )=14.137 E(CDIH)=14.457 E(NOE )=53.533 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.466 E(kin)=121.723 temperature=151.806 | | Etotal =222.743 grad(E)=39.166 E(BOND)=47.570 E(ANGL)=71.932 | | E(IMPR)=18.348 E(VDW )=8.278 E(CDIH)=11.485 E(NOE )=65.131 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01204 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.643 E(kin)=121.723 temperature=151.806 | | Etotal =220.920 grad(E)=39.160 E(BOND)=47.570 E(ANGL)=71.932 | | E(IMPR)=18.348 E(VDW )=6.455 E(CDIH)=11.485 E(NOE )=65.131 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=259.513 E(kin)=76.176 temperature=95.002 | | Etotal =183.337 grad(E)=33.972 E(BOND)=34.434 E(ANGL)=56.076 | | E(IMPR)=14.697 E(VDW )=6.392 E(CDIH)=11.085 E(NOE )=60.652 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.950023 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =128.503 grad(E)=3.049 E(BOND)=5.397 E(ANGL)=21.360 | | E(IMPR)=3.590 E(VDW )=26.822 E(CDIH)=10.713 E(NOE )=60.621 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =123.520 grad(E)=2.118 E(BOND)=4.263 E(ANGL)=19.903 | | E(IMPR)=3.095 E(VDW )=24.178 E(CDIH)=11.299 E(NOE )=60.782 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =121.038 grad(E)=1.218 E(BOND)=3.840 E(ANGL)=19.304 | | E(IMPR)=3.112 E(VDW )=22.604 E(CDIH)=11.296 E(NOE )=60.882 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =119.598 grad(E)=1.536 E(BOND)=4.395 E(ANGL)=19.548 | | E(IMPR)=3.145 E(VDW )=21.343 E(CDIH)=10.738 E(NOE )=60.428 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.741 grad(E)=0.925 E(BOND)=4.295 E(ANGL)=19.359 | | E(IMPR)=3.251 E(VDW )=20.740 E(CDIH)=10.951 E(NOE )=60.145 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =118.041 grad(E)=1.229 E(BOND)=4.294 E(ANGL)=19.682 | | E(IMPR)=3.571 E(VDW )=19.745 E(CDIH)=10.846 E(NOE )=59.903 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =117.204 grad(E)=1.039 E(BOND)=4.020 E(ANGL)=19.577 | | E(IMPR)=3.469 E(VDW )=19.279 E(CDIH)=10.263 E(NOE )=60.595 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =116.257 grad(E)=1.066 E(BOND)=3.610 E(ANGL)=19.887 | | E(IMPR)=3.446 E(VDW )=18.884 E(CDIH)=9.792 E(NOE )=60.637 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =115.425 grad(E)=0.918 E(BOND)=3.713 E(ANGL)=19.665 | | E(IMPR)=3.499 E(VDW )=18.230 E(CDIH)=9.560 E(NOE )=60.758 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =114.843 grad(E)=1.015 E(BOND)=3.885 E(ANGL)=19.581 | | E(IMPR)=3.468 E(VDW )=17.787 E(CDIH)=9.369 E(NOE )=60.752 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =114.388 grad(E)=0.820 E(BOND)=3.891 E(ANGL)=19.236 | | E(IMPR)=3.504 E(VDW )=17.274 E(CDIH)=9.563 E(NOE )=60.920 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =113.779 grad(E)=1.154 E(BOND)=3.955 E(ANGL)=19.214 | | E(IMPR)=3.376 E(VDW )=16.341 E(CDIH)=9.787 E(NOE )=61.108 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =112.956 grad(E)=0.870 E(BOND)=3.678 E(ANGL)=18.640 | | E(IMPR)=3.088 E(VDW )=16.169 E(CDIH)=9.912 E(NOE )=61.471 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =112.312 grad(E)=0.583 E(BOND)=3.663 E(ANGL)=18.511 | | E(IMPR)=3.021 E(VDW )=15.989 E(CDIH)=9.796 E(NOE )=61.331 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =111.964 grad(E)=0.607 E(BOND)=3.754 E(ANGL)=18.560 | | E(IMPR)=3.132 E(VDW )=16.107 E(CDIH)=9.778 E(NOE )=60.632 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =111.721 grad(E)=0.335 E(BOND)=3.796 E(ANGL)=18.343 | | E(IMPR)=3.162 E(VDW )=16.310 E(CDIH)=9.869 E(NOE )=60.242 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.526 grad(E)=0.468 E(BOND)=3.813 E(ANGL)=18.096 | | E(IMPR)=3.104 E(VDW )=16.253 E(CDIH)=10.186 E(NOE )=60.073 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =111.324 grad(E)=0.546 E(BOND)=3.775 E(ANGL)=18.109 | | E(IMPR)=3.102 E(VDW )=15.953 E(CDIH)=10.379 E(NOE )=60.007 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =111.092 grad(E)=0.472 E(BOND)=3.698 E(ANGL)=18.134 | | E(IMPR)=3.045 E(VDW )=15.825 E(CDIH)=10.548 E(NOE )=59.842 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =110.909 grad(E)=0.404 E(BOND)=3.763 E(ANGL)=18.140 | | E(IMPR)=3.149 E(VDW )=15.700 E(CDIH)=10.732 E(NOE )=59.426 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =110.748 grad(E)=0.374 E(BOND)=3.817 E(ANGL)=18.017 | | E(IMPR)=3.159 E(VDW )=15.873 E(CDIH)=10.743 E(NOE )=59.139 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.602 grad(E)=0.411 E(BOND)=3.736 E(ANGL)=18.083 | | E(IMPR)=3.215 E(VDW )=16.075 E(CDIH)=10.579 E(NOE )=58.914 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =110.452 grad(E)=0.420 E(BOND)=3.698 E(ANGL)=18.223 | | E(IMPR)=3.173 E(VDW )=16.083 E(CDIH)=10.585 E(NOE )=58.690 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =110.321 grad(E)=0.359 E(BOND)=3.667 E(ANGL)=18.255 | | E(IMPR)=3.241 E(VDW )=15.924 E(CDIH)=10.604 E(NOE )=58.630 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =110.243 grad(E)=0.333 E(BOND)=3.680 E(ANGL)=18.329 | | E(IMPR)=3.219 E(VDW )=15.764 E(CDIH)=10.708 E(NOE )=58.543 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =110.154 grad(E)=0.276 E(BOND)=3.698 E(ANGL)=18.380 | | E(IMPR)=3.288 E(VDW )=15.754 E(CDIH)=10.750 E(NOE )=58.284 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =110.106 grad(E)=0.267 E(BOND)=3.708 E(ANGL)=18.386 | | E(IMPR)=3.251 E(VDW )=15.821 E(CDIH)=10.816 E(NOE )=58.124 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =109.988 grad(E)=0.304 E(BOND)=3.646 E(ANGL)=18.384 | | E(IMPR)=3.224 E(VDW )=16.021 E(CDIH)=10.597 E(NOE )=58.115 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =109.871 grad(E)=0.352 E(BOND)=3.626 E(ANGL)=18.230 | | E(IMPR)=3.154 E(VDW )=16.051 E(CDIH)=10.416 E(NOE )=58.393 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =109.771 grad(E)=0.333 E(BOND)=3.631 E(ANGL)=18.397 | | E(IMPR)=3.178 E(VDW )=15.831 E(CDIH)=10.481 E(NOE )=58.253 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0001 ----------------------- | Etotal =109.702 grad(E)=0.227 E(BOND)=3.685 E(ANGL)=18.387 | | E(IMPR)=3.185 E(VDW )=15.775 E(CDIH)=10.683 E(NOE )=57.987 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =109.642 grad(E)=0.261 E(BOND)=3.699 E(ANGL)=18.357 | | E(IMPR)=3.151 E(VDW )=15.761 E(CDIH)=10.609 E(NOE )=58.066 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =109.545 grad(E)=0.363 E(BOND)=3.620 E(ANGL)=18.277 | | E(IMPR)=3.189 E(VDW )=15.647 E(CDIH)=10.599 E(NOE )=58.213 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =109.442 grad(E)=0.320 E(BOND)=3.613 E(ANGL)=18.414 | | E(IMPR)=3.229 E(VDW )=15.600 E(CDIH)=10.708 E(NOE )=57.878 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =109.384 grad(E)=0.219 E(BOND)=3.637 E(ANGL)=18.493 | | E(IMPR)=3.220 E(VDW )=15.622 E(CDIH)=10.736 E(NOE )=57.675 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =109.326 grad(E)=0.261 E(BOND)=3.639 E(ANGL)=18.588 | | E(IMPR)=3.241 E(VDW )=15.608 E(CDIH)=10.705 E(NOE )=57.545 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0001 ----------------------- | Etotal =109.242 grad(E)=0.333 E(BOND)=3.577 E(ANGL)=18.677 | | E(IMPR)=3.238 E(VDW )=15.521 E(CDIH)=10.711 E(NOE )=57.519 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =109.173 grad(E)=0.292 E(BOND)=3.529 E(ANGL)=18.694 | | E(IMPR)=3.234 E(VDW )=15.589 E(CDIH)=10.587 E(NOE )=57.540 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =109.123 grad(E)=0.269 E(BOND)=3.546 E(ANGL)=18.674 | | E(IMPR)=3.198 E(VDW )=15.584 E(CDIH)=10.533 E(NOE )=57.588 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =109.054 grad(E)=0.302 E(BOND)=3.559 E(ANGL)=18.617 | | E(IMPR)=3.249 E(VDW )=15.528 E(CDIH)=10.661 E(NOE )=57.439 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.101 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.101 E(NOE)= 42.541 NOEPRI: RMS diff. = 0.084, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.084, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.843896E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.577 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.488 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.311 Energy= 0.033 C= 1.000 Equil= -31.762 Delta= -10.451 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.700 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.70027 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.361739E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.496 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.496427 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.386 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.386236 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_85.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_85.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 86.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 910227556. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.02989 0.05117 -0.12691 ang. mom. [amu A/ps] : 15291.58974 19273.54905 -91382.79492 kin. ener. [Kcal/mol] : 0.63061 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1551.382 E(kin)=771.853 temperature=962.613 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1954.363 E(kin)=823.396 temperature=1026.894 | | Etotal =1130.967 grad(E)=63.815 E(BOND)=260.786 E(ANGL)=356.675 | | E(IMPR)=59.418 E(VDW )=11.980 E(CDIH)=165.145 E(NOE )=276.963 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1863.032 E(kin)=835.487 temperature=1041.973 | | Etotal =1027.546 grad(E)=61.707 E(BOND)=221.524 E(ANGL)=384.072 | | E(IMPR)=77.597 E(VDW )=15.373 E(CDIH)=122.972 E(NOE )=206.007 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1821.609 E(kin)=808.132 temperature=1007.857 | | Etotal =1013.477 grad(E)=63.032 E(BOND)=240.828 E(ANGL)=380.307 | | E(IMPR)=85.942 E(VDW )=17.781 E(CDIH)=97.569 E(NOE )=191.051 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1733.531 E(kin)=831.628 temperature=1037.160 | | Etotal =901.903 grad(E)=58.175 E(BOND)=202.369 E(ANGL)=352.573 | | E(IMPR)=87.515 E(VDW )=19.080 E(CDIH)=84.761 E(NOE )=155.605 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1728.198 E(kin)=807.688 temperature=1007.304 | | Etotal =920.510 grad(E)=60.516 E(BOND)=232.180 E(ANGL)=299.013 | | E(IMPR)=104.595 E(VDW )=19.352 E(CDIH)=96.352 E(NOE )=169.017 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1686.274 E(kin)=800.653 temperature=998.530 | | Etotal =885.621 grad(E)=59.681 E(BOND)=221.847 E(ANGL)=338.955 | | E(IMPR)=80.521 E(VDW )=20.062 E(CDIH)=86.869 E(NOE )=137.367 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1644.443 E(kin)=805.776 temperature=1004.919 | | Etotal =838.667 grad(E)=58.886 E(BOND)=211.645 E(ANGL)=307.484 | | E(IMPR)=102.228 E(VDW )=18.936 E(CDIH)=77.642 E(NOE )=120.732 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1721.936 E(kin)=780.533 temperature=973.438 | | Etotal =941.403 grad(E)=61.452 E(BOND)=224.825 E(ANGL)=364.844 | | E(IMPR)=117.938 E(VDW )=19.098 E(CDIH)=87.906 E(NOE )=126.791 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1705.934 E(kin)=779.600 temperature=972.273 | | Etotal =926.335 grad(E)=59.314 E(BOND)=211.599 E(ANGL)=381.740 | | E(IMPR)=100.934 E(VDW )=22.243 E(CDIH)=73.318 E(NOE )=136.501 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1704.798 E(kin)=791.469 temperature=987.076 | | Etotal =913.329 grad(E)=58.039 E(BOND)=215.653 E(ANGL)=351.707 | | E(IMPR)=108.470 E(VDW )=18.685 E(CDIH)=77.936 E(NOE )=140.877 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1763.642 E(kin)=833.913 temperature=1040.010 | | Etotal =929.729 grad(E)=58.981 E(BOND)=219.747 E(ANGL)=372.717 | | E(IMPR)=85.920 E(VDW )=16.937 E(CDIH)=105.744 E(NOE )=128.664 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1671.682 E(kin)=802.467 temperature=1000.793 | | Etotal =869.215 grad(E)=56.223 E(BOND)=200.651 E(ANGL)=310.824 | | E(IMPR)=74.810 E(VDW )=14.758 E(CDIH)=121.061 E(NOE )=147.113 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1710.762 E(kin)=820.726 temperature=1023.564 | | Etotal =890.036 grad(E)=58.008 E(BOND)=222.239 E(ANGL)=341.138 | | E(IMPR)=59.765 E(VDW )=16.519 E(CDIH)=130.662 E(NOE )=119.713 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1754.417 E(kin)=793.096 temperature=989.105 | | Etotal =961.321 grad(E)=58.576 E(BOND)=218.710 E(ANGL)=379.598 | | E(IMPR)=81.766 E(VDW )=17.091 E(CDIH)=155.934 E(NOE )=108.223 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1741.721 E(kin)=824.822 temperature=1028.672 | | Etotal =916.899 grad(E)=58.644 E(BOND)=219.267 E(ANGL)=347.067 | | E(IMPR)=75.220 E(VDW )=16.144 E(CDIH)=134.291 E(NOE )=124.911 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1683.262 E(kin)=780.730 temperature=973.684 | | Etotal =902.531 grad(E)=59.965 E(BOND)=191.336 E(ANGL)=397.381 | | E(IMPR)=74.114 E(VDW )=18.706 E(CDIH)=81.564 E(NOE )=139.431 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1742.758 E(kin)=814.356 temperature=1015.620 | | Etotal =928.402 grad(E)=59.275 E(BOND)=224.558 E(ANGL)=374.199 | | E(IMPR)=67.570 E(VDW )=19.192 E(CDIH)=96.155 E(NOE )=146.729 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1747.053 E(kin)=806.361 temperature=1005.649 | | Etotal =940.692 grad(E)=56.003 E(BOND)=210.636 E(ANGL)=376.115 | | E(IMPR)=88.263 E(VDW )=22.374 E(CDIH)=122.187 E(NOE )=121.118 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1707.918 E(kin)=811.932 temperature=1012.597 | | Etotal =895.986 grad(E)=60.660 E(BOND)=252.659 E(ANGL)=328.152 | | E(IMPR)=99.011 E(VDW )=23.829 E(CDIH)=89.054 E(NOE )=103.280 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1666.029 E(kin)=798.069 temperature=995.307 | | Etotal =867.960 grad(E)=58.725 E(BOND)=228.816 E(ANGL)=374.376 | | E(IMPR)=67.037 E(VDW )=18.368 E(CDIH)=87.487 E(NOE )=91.876 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1605.170 E(kin)=813.180 temperature=1014.153 | | Etotal =791.991 grad(E)=55.973 E(BOND)=214.764 E(ANGL)=360.687 | | E(IMPR)=70.967 E(VDW )=18.856 E(CDIH)=86.826 E(NOE )=39.891 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1594.409 E(kin)=774.121 temperature=965.441 | | Etotal =820.288 grad(E)=59.540 E(BOND)=233.924 E(ANGL)=370.344 | | E(IMPR)=106.463 E(VDW )=17.767 E(CDIH)=61.261 E(NOE )=30.529 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1619.169 E(kin)=803.692 temperature=1002.320 | | Etotal =815.477 grad(E)=57.819 E(BOND)=208.475 E(ANGL)=350.364 | | E(IMPR)=116.310 E(VDW )=15.573 E(CDIH)=67.117 E(NOE )=57.637 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1574.305 E(kin)=812.868 temperature=1013.764 | | Etotal =761.437 grad(E)=56.505 E(BOND)=183.398 E(ANGL)=359.139 | | E(IMPR)=81.194 E(VDW )=15.171 E(CDIH)=68.408 E(NOE )=54.127 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1543.251 E(kin)=787.220 temperature=981.777 | | Etotal =756.031 grad(E)=59.976 E(BOND)=236.211 E(ANGL)=335.973 | | E(IMPR)=95.072 E(VDW )=16.103 E(CDIH)=43.483 E(NOE )=29.189 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1499.618 E(kin)=781.181 temperature=974.245 | | Etotal =718.437 grad(E)=58.680 E(BOND)=208.173 E(ANGL)=353.265 | | E(IMPR)=92.132 E(VDW )=19.870 E(CDIH)=33.609 E(NOE )=11.387 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1561.578 E(kin)=803.636 temperature=1002.250 | | Etotal =757.942 grad(E)=58.651 E(BOND)=196.863 E(ANGL)=365.306 | | E(IMPR)=93.549 E(VDW )=26.889 E(CDIH)=56.920 E(NOE )=18.415 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1565.840 E(kin)=797.195 temperature=994.217 | | Etotal =768.646 grad(E)=59.983 E(BOND)=232.530 E(ANGL)=327.907 | | E(IMPR)=96.923 E(VDW )=29.994 E(CDIH)=52.162 E(NOE )=29.130 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1550.210 E(kin)=740.657 temperature=923.706 | | Etotal =809.554 grad(E)=59.573 E(BOND)=238.131 E(ANGL)=398.210 | | E(IMPR)=93.142 E(VDW )=29.158 E(CDIH)=34.645 E(NOE )=16.267 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1575.245 E(kin)=817.778 temperature=1019.888 | | Etotal =757.467 grad(E)=59.728 E(BOND)=234.349 E(ANGL)=374.883 | | E(IMPR)=73.185 E(VDW )=29.147 E(CDIH)=30.478 E(NOE )=15.425 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1590.384 E(kin)=759.319 temperature=946.981 | | Etotal =831.064 grad(E)=62.722 E(BOND)=242.886 E(ANGL)=398.500 | | E(IMPR)=100.410 E(VDW )=28.306 E(CDIH)=29.362 E(NOE )=31.601 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1545.243 E(kin)=802.687 temperature=1001.067 | | Etotal =742.556 grad(E)=57.973 E(BOND)=217.836 E(ANGL)=361.002 | | E(IMPR)=83.882 E(VDW )=25.234 E(CDIH)=23.739 E(NOE )=30.863 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1578.110 E(kin)=784.904 temperature=978.889 | | Etotal =793.206 grad(E)=63.342 E(BOND)=244.231 E(ANGL)=356.794 | | E(IMPR)=104.636 E(VDW )=24.299 E(CDIH)=38.860 E(NOE )=24.386 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1580.864 E(kin)=782.597 temperature=976.011 | | Etotal =798.268 grad(E)=62.811 E(BOND)=235.394 E(ANGL)=385.756 | | E(IMPR)=81.342 E(VDW )=24.757 E(CDIH)=44.585 E(NOE )=26.433 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1584.879 E(kin)=803.129 temperature=1001.618 | | Etotal =781.750 grad(E)=59.195 E(BOND)=215.136 E(ANGL)=392.520 | | E(IMPR)=85.734 E(VDW )=29.497 E(CDIH)=39.448 E(NOE )=19.414 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1578.858 E(kin)=776.115 temperature=967.928 | | Etotal =802.743 grad(E)=61.017 E(BOND)=249.137 E(ANGL)=354.082 | | E(IMPR)=77.257 E(VDW )=29.516 E(CDIH)=51.796 E(NOE )=40.956 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1643.936 E(kin)=826.394 temperature=1030.633 | | Etotal =817.542 grad(E)=61.417 E(BOND)=233.717 E(ANGL)=380.980 | | E(IMPR)=91.180 E(VDW )=29.787 E(CDIH)=56.457 E(NOE )=25.420 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1632.756 E(kin)=778.321 temperature=970.679 | | Etotal =854.435 grad(E)=64.418 E(BOND)=276.694 E(ANGL)=388.161 | | E(IMPR)=78.820 E(VDW )=29.835 E(CDIH)=39.586 E(NOE )=41.340 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1671.097 E(kin)=801.439 temperature=999.511 | | Etotal =869.657 grad(E)=60.919 E(BOND)=261.156 E(ANGL)=418.193 | | E(IMPR)=84.018 E(VDW )=34.420 E(CDIH)=35.125 E(NOE )=36.744 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1636.601 E(kin)=795.191 temperature=991.718 | | Etotal =841.410 grad(E)=62.272 E(BOND)=233.722 E(ANGL)=404.919 | | E(IMPR)=76.472 E(VDW )=32.232 E(CDIH)=53.109 E(NOE )=40.956 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1611.083 E(kin)=800.566 temperature=998.421 | | Etotal =810.517 grad(E)=61.722 E(BOND)=257.139 E(ANGL)=377.266 | | E(IMPR)=82.471 E(VDW )=28.483 E(CDIH)=48.976 E(NOE )=16.182 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1586.933 E(kin)=829.904 temperature=1035.011 | | Etotal =757.029 grad(E)=60.731 E(BOND)=234.749 E(ANGL)=351.275 | | E(IMPR)=74.345 E(VDW )=29.737 E(CDIH)=48.806 E(NOE )=18.117 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1580.899 E(kin)=795.977 temperature=992.698 | | Etotal =784.923 grad(E)=60.565 E(BOND)=185.274 E(ANGL)=415.765 | | E(IMPR)=90.418 E(VDW )=29.603 E(CDIH)=42.107 E(NOE )=21.756 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1587.252 E(kin)=813.845 temperature=1014.982 | | Etotal =773.407 grad(E)=61.190 E(BOND)=247.172 E(ANGL)=348.232 | | E(IMPR)=72.199 E(VDW )=31.590 E(CDIH)=46.346 E(NOE )=27.867 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1631.162 E(kin)=810.237 temperature=1010.483 | | Etotal =820.925 grad(E)=64.747 E(BOND)=277.826 E(ANGL)=344.871 | | E(IMPR)=76.693 E(VDW )=29.701 E(CDIH)=65.420 E(NOE )=26.414 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1650.953 E(kin)=815.309 temperature=1016.809 | | Etotal =835.644 grad(E)=64.847 E(BOND)=251.932 E(ANGL)=362.902 | | E(IMPR)=94.703 E(VDW )=28.936 E(CDIH)=68.003 E(NOE )=29.168 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1609.676 E(kin)=785.710 temperature=979.894 | | Etotal =823.966 grad(E)=64.702 E(BOND)=250.279 E(ANGL)=379.185 | | E(IMPR)=75.510 E(VDW )=28.565 E(CDIH)=64.004 E(NOE )=26.422 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1611.747 E(kin)=797.604 temperature=994.728 | | Etotal =814.143 grad(E)=63.486 E(BOND)=240.552 E(ANGL)=404.305 | | E(IMPR)=79.955 E(VDW )=24.636 E(CDIH)=49.551 E(NOE )=15.145 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1560.327 E(kin)=808.654 temperature=1008.508 | | Etotal =751.673 grad(E)=61.442 E(BOND)=224.008 E(ANGL)=377.602 | | E(IMPR)=59.240 E(VDW )=23.574 E(CDIH)=39.903 E(NOE )=27.346 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1658.558 E(kin)=787.167 temperature=981.711 | | Etotal =871.391 grad(E)=65.543 E(BOND)=257.845 E(ANGL)=381.905 | | E(IMPR)=83.541 E(VDW )=24.492 E(CDIH)=41.901 E(NOE )=81.707 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1670.833 E(kin)=779.361 temperature=971.975 | | Etotal =891.473 grad(E)=68.281 E(BOND)=262.673 E(ANGL)=436.518 | | E(IMPR)=73.573 E(VDW )=26.061 E(CDIH)=43.532 E(NOE )=49.115 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1678.824 E(kin)=794.277 temperature=990.579 | | Etotal =884.547 grad(E)=62.902 E(BOND)=284.797 E(ANGL)=397.793 | | E(IMPR)=85.562 E(VDW )=23.994 E(CDIH)=53.874 E(NOE )=38.526 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1610.731 E(kin)=764.533 temperature=953.484 | | Etotal =846.198 grad(E)=66.401 E(BOND)=284.921 E(ANGL)=367.065 | | E(IMPR)=89.245 E(VDW )=20.018 E(CDIH)=36.696 E(NOE )=48.252 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1612.361 E(kin)=777.779 temperature=970.003 | | Etotal =834.582 grad(E)=64.101 E(BOND)=266.142 E(ANGL)=394.057 | | E(IMPR)=75.603 E(VDW )=19.953 E(CDIH)=27.960 E(NOE )=50.867 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1588.723 E(kin)=822.820 temperature=1026.176 | | Etotal =765.903 grad(E)=60.305 E(BOND)=244.758 E(ANGL)=354.400 | | E(IMPR)=77.245 E(VDW )=17.034 E(CDIH)=33.067 E(NOE )=39.398 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1609.148 E(kin)=796.109 temperature=992.863 | | Etotal =813.040 grad(E)=64.553 E(BOND)=247.318 E(ANGL)=376.506 | | E(IMPR)=80.273 E(VDW )=18.077 E(CDIH)=60.360 E(NOE )=30.505 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1621.159 E(kin)=818.005 temperature=1020.170 | | Etotal =803.155 grad(E)=64.039 E(BOND)=238.288 E(ANGL)=411.330 | | E(IMPR)=66.134 E(VDW )=14.683 E(CDIH)=61.420 E(NOE )=11.300 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1615.899 E(kin)=826.097 temperature=1030.263 | | Etotal =789.801 grad(E)=65.510 E(BOND)=258.636 E(ANGL)=366.646 | | E(IMPR)=80.159 E(VDW )=14.751 E(CDIH)=44.993 E(NOE )=24.616 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1596.908 E(kin)=809.054 temperature=1009.007 | | Etotal =787.854 grad(E)=63.831 E(BOND)=251.960 E(ANGL)=375.561 | | E(IMPR)=87.249 E(VDW )=15.285 E(CDIH)=39.674 E(NOE )=18.125 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1537.805 E(kin)=781.241 temperature=974.321 | | Etotal =756.563 grad(E)=64.782 E(BOND)=288.460 E(ANGL)=306.531 | | E(IMPR)=88.480 E(VDW )=15.061 E(CDIH)=40.640 E(NOE )=17.391 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1572.806 E(kin)=789.958 temperature=985.191 | | Etotal =782.849 grad(E)=64.375 E(BOND)=249.510 E(ANGL)=372.907 | | E(IMPR)=70.897 E(VDW )=17.580 E(CDIH)=44.427 E(NOE )=27.527 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1643.881 E(kin)=834.087 temperature=1040.227 | | Etotal =809.795 grad(E)=63.685 E(BOND)=276.095 E(ANGL)=327.465 | | E(IMPR)=113.992 E(VDW )=16.157 E(CDIH)=46.228 E(NOE )=29.857 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1608.288 E(kin)=775.290 temperature=966.899 | | Etotal =832.998 grad(E)=65.393 E(BOND)=243.878 E(ANGL)=381.864 | | E(IMPR)=116.663 E(VDW )=17.081 E(CDIH)=38.437 E(NOE )=35.075 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1612.586 E(kin)=794.173 temperature=990.449 | | Etotal =818.413 grad(E)=64.285 E(BOND)=234.220 E(ANGL)=409.454 | | E(IMPR)=89.607 E(VDW )=16.427 E(CDIH)=48.776 E(NOE )=19.930 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1616.392 E(kin)=826.508 temperature=1030.776 | | Etotal =789.883 grad(E)=60.891 E(BOND)=246.610 E(ANGL)=375.536 | | E(IMPR)=72.800 E(VDW )=17.418 E(CDIH)=48.273 E(NOE )=29.247 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1601.058 E(kin)=771.405 temperature=962.053 | | Etotal =829.653 grad(E)=66.478 E(BOND)=254.086 E(ANGL)=408.659 | | E(IMPR)=67.583 E(VDW )=16.871 E(CDIH)=48.194 E(NOE )=34.260 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1640.163 E(kin)=795.000 temperature=991.480 | | Etotal =845.163 grad(E)=65.201 E(BOND)=250.483 E(ANGL)=417.088 | | E(IMPR)=81.871 E(VDW )=16.938 E(CDIH)=50.627 E(NOE )=28.155 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1652.295 E(kin)=759.165 temperature=946.789 | | Etotal =893.130 grad(E)=65.587 E(BOND)=255.434 E(ANGL)=412.707 | | E(IMPR)=100.885 E(VDW )=16.559 E(CDIH)=50.268 E(NOE )=57.276 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1638.768 E(kin)=852.371 temperature=1063.029 | | Etotal =786.397 grad(E)=60.702 E(BOND)=224.732 E(ANGL)=383.094 | | E(IMPR)=82.355 E(VDW )=17.440 E(CDIH)=51.708 E(NOE )=27.068 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1633.150 E(kin)=810.697 temperature=1011.057 | | Etotal =822.453 grad(E)=63.645 E(BOND)=246.536 E(ANGL)=378.260 | | E(IMPR)=95.497 E(VDW )=17.969 E(CDIH)=51.174 E(NOE )=33.017 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1652.994 E(kin)=807.653 temperature=1007.260 | | Etotal =845.341 grad(E)=66.027 E(BOND)=307.256 E(ANGL)=366.507 | | E(IMPR)=67.476 E(VDW )=18.961 E(CDIH)=55.401 E(NOE )=29.739 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1593.195 E(kin)=802.126 temperature=1000.368 | | Etotal =791.069 grad(E)=66.421 E(BOND)=262.329 E(ANGL)=355.592 | | E(IMPR)=63.999 E(VDW )=19.405 E(CDIH)=63.549 E(NOE )=26.195 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1593.942 E(kin)=792.358 temperature=988.185 | | Etotal =801.584 grad(E)=63.247 E(BOND)=233.451 E(ANGL)=384.068 | | E(IMPR)=87.041 E(VDW )=21.981 E(CDIH)=56.077 E(NOE )=18.965 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1638.219 E(kin)=793.666 temperature=989.816 | | Etotal =844.554 grad(E)=65.212 E(BOND)=265.528 E(ANGL)=406.681 | | E(IMPR)=75.192 E(VDW )=21.469 E(CDIH)=55.801 E(NOE )=19.883 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1626.448 E(kin)=806.005 temperature=1005.205 | | Etotal =820.443 grad(E)=62.220 E(BOND)=219.959 E(ANGL)=399.167 | | E(IMPR)=108.648 E(VDW )=23.049 E(CDIH)=46.053 E(NOE )=23.568 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1638.383 E(kin)=814.673 temperature=1016.015 | | Etotal =823.710 grad(E)=62.383 E(BOND)=221.601 E(ANGL)=415.893 | | E(IMPR)=84.034 E(VDW )=22.274 E(CDIH)=51.373 E(NOE )=28.535 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1630.391 E(kin)=785.607 temperature=979.766 | | Etotal =844.784 grad(E)=63.530 E(BOND)=227.621 E(ANGL)=448.619 | | E(IMPR)=88.383 E(VDW )=22.935 E(CDIH)=38.091 E(NOE )=19.135 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1589.439 E(kin)=818.399 temperature=1020.662 | | Etotal =771.041 grad(E)=60.715 E(BOND)=224.290 E(ANGL)=381.742 | | E(IMPR)=79.637 E(VDW )=21.166 E(CDIH)=37.274 E(NOE )=26.932 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1586.634 E(kin)=813.570 temperature=1014.640 | | Etotal =773.064 grad(E)=64.751 E(BOND)=250.231 E(ANGL)=349.969 | | E(IMPR)=84.107 E(VDW )=21.770 E(CDIH)=50.173 E(NOE )=16.813 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1616.420 E(kin)=807.016 temperature=1006.465 | | Etotal =809.404 grad(E)=62.481 E(BOND)=229.544 E(ANGL)=394.642 | | E(IMPR)=93.373 E(VDW )=24.542 E(CDIH)=60.693 E(NOE )=6.610 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1611.046 E(kin)=835.410 temperature=1041.877 | | Etotal =775.636 grad(E)=63.879 E(BOND)=250.711 E(ANGL)=372.322 | | E(IMPR)=71.092 E(VDW )=23.491 E(CDIH)=47.764 E(NOE )=10.256 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1602.541 E(kin)=799.178 temperature=996.691 | | Etotal =803.363 grad(E)=64.430 E(BOND)=281.778 E(ANGL)=370.694 | | E(IMPR)=76.106 E(VDW )=28.202 E(CDIH)=24.641 E(NOE )=21.940 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1613.252 E(kin)=750.043 temperature=935.412 | | Etotal =863.209 grad(E)=63.338 E(BOND)=266.514 E(ANGL)=418.725 | | E(IMPR)=84.931 E(VDW )=28.936 E(CDIH)=39.220 E(NOE )=24.883 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1653.984 E(kin)=776.038 temperature=967.832 | | Etotal =877.945 grad(E)=67.816 E(BOND)=270.146 E(ANGL)=424.681 | | E(IMPR)=67.511 E(VDW )=28.884 E(CDIH)=62.605 E(NOE )=24.119 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1656.043 E(kin)=830.730 temperature=1036.041 | | Etotal =825.312 grad(E)=64.204 E(BOND)=278.706 E(ANGL)=363.976 | | E(IMPR)=73.292 E(VDW )=27.767 E(CDIH)=49.728 E(NOE )=31.843 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1667.919 E(kin)=809.889 temperature=1010.049 | | Etotal =858.030 grad(E)=64.469 E(BOND)=278.039 E(ANGL)=394.755 | | E(IMPR)=94.083 E(VDW )=25.852 E(CDIH)=43.845 E(NOE )=21.456 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1646.350 E(kin)=867.397 temperature=1081.770 | | Etotal =778.953 grad(E)=59.885 E(BOND)=233.836 E(ANGL)=363.704 | | E(IMPR)=71.181 E(VDW )=24.270 E(CDIH)=62.128 E(NOE )=23.835 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1634.838 E(kin)=781.321 temperature=974.420 | | Etotal =853.517 grad(E)=66.835 E(BOND)=285.950 E(ANGL)=367.876 | | E(IMPR)=97.453 E(VDW )=23.269 E(CDIH)=62.678 E(NOE )=16.291 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1602.826 E(kin)=866.422 temperature=1080.553 | | Etotal =736.404 grad(E)=61.186 E(BOND)=221.997 E(ANGL)=358.971 | | E(IMPR)=78.116 E(VDW )=19.224 E(CDIH)=44.097 E(NOE )=14.001 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1624.849 E(kin)=753.882 temperature=940.199 | | Etotal =870.967 grad(E)=69.495 E(BOND)=289.349 E(ANGL)=419.450 | | E(IMPR)=81.521 E(VDW )=21.269 E(CDIH)=42.804 E(NOE )=16.575 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1590.410 E(kin)=811.920 temperature=1012.582 | | Etotal =778.490 grad(E)=61.500 E(BOND)=247.376 E(ANGL)=373.921 | | E(IMPR)=72.582 E(VDW )=21.073 E(CDIH)=43.791 E(NOE )=19.747 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1589.066 E(kin)=774.055 temperature=965.359 | | Etotal =815.011 grad(E)=63.184 E(BOND)=248.364 E(ANGL)=387.557 | | E(IMPR)=78.955 E(VDW )=22.626 E(CDIH)=51.065 E(NOE )=26.445 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1624.496 E(kin)=780.178 temperature=972.995 | | Etotal =844.318 grad(E)=65.591 E(BOND)=242.694 E(ANGL)=433.441 | | E(IMPR)=80.086 E(VDW )=23.158 E(CDIH)=46.903 E(NOE )=18.037 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1632.150 E(kin)=801.812 temperature=999.975 | | Etotal =830.338 grad(E)=64.551 E(BOND)=261.651 E(ANGL)=390.411 | | E(IMPR)=86.680 E(VDW )=21.087 E(CDIH)=53.689 E(NOE )=16.819 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1631.935 E(kin)=835.742 temperature=1042.291 | | Etotal =796.193 grad(E)=63.265 E(BOND)=255.756 E(ANGL)=363.157 | | E(IMPR)=92.038 E(VDW )=19.906 E(CDIH)=49.151 E(NOE )=16.186 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1620.424 E(kin)=776.318 temperature=968.180 | | Etotal =844.106 grad(E)=66.146 E(BOND)=283.911 E(ANGL)=391.092 | | E(IMPR)=90.775 E(VDW )=20.085 E(CDIH)=46.063 E(NOE )=12.181 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1601.593 E(kin)=788.331 temperature=983.163 | | Etotal =813.262 grad(E)=63.818 E(BOND)=254.949 E(ANGL)=389.688 | | E(IMPR)=95.416 E(VDW )=20.323 E(CDIH)=32.701 E(NOE )=20.186 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1604.113 E(kin)=857.656 temperature=1069.622 | | Etotal =746.457 grad(E)=62.813 E(BOND)=250.632 E(ANGL)=339.741 | | E(IMPR)=84.484 E(VDW )=20.815 E(CDIH)=31.859 E(NOE )=18.925 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1631.540 E(kin)=804.305 temperature=1003.085 | | Etotal =827.234 grad(E)=66.005 E(BOND)=289.294 E(ANGL)=366.291 | | E(IMPR)=96.346 E(VDW )=22.602 E(CDIH)=29.380 E(NOE )=23.321 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1623.127 E(kin)=756.252 temperature=943.156 | | Etotal =866.875 grad(E)=68.095 E(BOND)=294.722 E(ANGL)=403.993 | | E(IMPR)=79.028 E(VDW )=24.614 E(CDIH)=25.153 E(NOE )=39.365 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1583.590 E(kin)=800.365 temperature=998.171 | | Etotal =783.225 grad(E)=65.028 E(BOND)=256.682 E(ANGL)=374.922 | | E(IMPR)=75.734 E(VDW )=26.346 E(CDIH)=30.400 E(NOE )=19.141 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1611.682 E(kin)=838.812 temperature=1046.120 | | Etotal =772.870 grad(E)=62.706 E(BOND)=213.131 E(ANGL)=404.299 | | E(IMPR)=79.696 E(VDW )=29.015 E(CDIH)=31.049 E(NOE )=15.680 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1619.500 E(kin)=764.432 temperature=953.358 | | Etotal =855.068 grad(E)=67.067 E(BOND)=255.305 E(ANGL)=411.817 | | E(IMPR)=94.021 E(VDW )=29.226 E(CDIH)=38.664 E(NOE )=26.035 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1651.739 E(kin)=814.693 temperature=1016.040 | | Etotal =837.046 grad(E)=67.350 E(BOND)=263.008 E(ANGL)=399.172 | | E(IMPR)=84.636 E(VDW )=29.191 E(CDIH)=37.028 E(NOE )=24.011 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1619.326 E(kin)=833.780 temperature=1039.844 | | Etotal =785.546 grad(E)=64.317 E(BOND)=253.888 E(ANGL)=365.883 | | E(IMPR)=76.887 E(VDW )=24.244 E(CDIH)=43.355 E(NOE )=21.289 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1587.025 E(kin)=782.127 temperature=975.425 | | Etotal =804.898 grad(E)=65.074 E(BOND)=245.161 E(ANGL)=392.330 | | E(IMPR)=78.567 E(VDW )=21.686 E(CDIH)=43.700 E(NOE )=23.453 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1621.274 E(kin)=798.484 temperature=995.825 | | Etotal =822.790 grad(E)=62.778 E(BOND)=241.893 E(ANGL)=428.548 | | E(IMPR)=72.581 E(VDW )=20.665 E(CDIH)=33.643 E(NOE )=25.460 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1595.276 E(kin)=816.698 temperature=1018.541 | | Etotal =778.577 grad(E)=65.554 E(BOND)=263.425 E(ANGL)=370.131 | | E(IMPR)=77.635 E(VDW )=20.089 E(CDIH)=21.812 E(NOE )=25.485 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1633.773 E(kin)=813.890 temperature=1015.039 | | Etotal =819.883 grad(E)=62.680 E(BOND)=258.506 E(ANGL)=398.712 | | E(IMPR)=89.957 E(VDW )=18.481 E(CDIH)=24.243 E(NOE )=29.985 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1605.201 E(kin)=807.079 temperature=1006.545 | | Etotal =798.121 grad(E)=61.719 E(BOND)=242.842 E(ANGL)=410.593 | | E(IMPR)=67.039 E(VDW )=18.758 E(CDIH)=38.814 E(NOE )=20.076 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1598.953 E(kin)=793.704 temperature=989.864 | | Etotal =805.249 grad(E)=63.564 E(BOND)=264.214 E(ANGL)=394.188 | | E(IMPR)=74.908 E(VDW )=19.590 E(CDIH)=38.199 E(NOE )=14.150 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1560.222 E(kin)=792.336 temperature=988.157 | | Etotal =767.886 grad(E)=60.514 E(BOND)=207.739 E(ANGL)=384.050 | | E(IMPR)=92.618 E(VDW )=22.846 E(CDIH)=40.516 E(NOE )=20.118 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1588.534 E(kin)=818.546 temperature=1020.845 | | Etotal =769.988 grad(E)=59.828 E(BOND)=224.029 E(ANGL)=408.524 | | E(IMPR)=57.654 E(VDW )=23.219 E(CDIH)=38.274 E(NOE )=18.288 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1594.136 E(kin)=835.704 temperature=1042.244 | | Etotal =758.432 grad(E)=61.863 E(BOND)=234.680 E(ANGL)=354.385 | | E(IMPR)=82.793 E(VDW )=22.550 E(CDIH)=42.646 E(NOE )=21.377 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1613.952 E(kin)=766.615 temperature=956.080 | | Etotal =847.337 grad(E)=62.254 E(BOND)=236.648 E(ANGL)=430.300 | | E(IMPR)=76.777 E(VDW )=20.652 E(CDIH)=48.648 E(NOE )=34.312 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1604.222 E(kin)=803.530 temperature=1002.118 | | Etotal =800.693 grad(E)=63.116 E(BOND)=263.928 E(ANGL)=369.148 | | E(IMPR)=76.250 E(VDW )=18.014 E(CDIH)=48.127 E(NOE )=25.226 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1585.495 E(kin)=835.129 temperature=1041.527 | | Etotal =750.366 grad(E)=63.249 E(BOND)=254.725 E(ANGL)=328.797 | | E(IMPR)=80.218 E(VDW )=17.042 E(CDIH)=51.381 E(NOE )=18.203 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1609.875 E(kin)=794.779 temperature=991.204 | | Etotal =815.096 grad(E)=62.895 E(BOND)=253.715 E(ANGL)=400.813 | | E(IMPR)=75.571 E(VDW )=15.639 E(CDIH)=44.579 E(NOE )=24.780 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1597.030 E(kin)=808.753 temperature=1008.632 | | Etotal =788.277 grad(E)=63.999 E(BOND)=242.399 E(ANGL)=387.947 | | E(IMPR)=73.394 E(VDW )=15.087 E(CDIH)=49.120 E(NOE )=20.331 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1567.745 E(kin)=767.309 temperature=956.945 | | Etotal =800.437 grad(E)=62.521 E(BOND)=234.098 E(ANGL)=381.827 | | E(IMPR)=92.481 E(VDW )=14.513 E(CDIH)=51.626 E(NOE )=25.892 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1625.346 E(kin)=810.419 temperature=1010.709 | | Etotal =814.927 grad(E)=62.029 E(BOND)=255.698 E(ANGL)=379.581 | | E(IMPR)=94.517 E(VDW )=15.738 E(CDIH)=43.217 E(NOE )=26.175 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1616.944 E(kin)=773.032 temperature=964.083 | | Etotal =843.912 grad(E)=64.951 E(BOND)=256.541 E(ANGL)=428.578 | | E(IMPR)=78.556 E(VDW )=18.407 E(CDIH)=40.324 E(NOE )=21.506 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1594.459 E(kin)=807.738 temperature=1007.366 | | Etotal =786.721 grad(E)=62.691 E(BOND)=258.754 E(ANGL)=341.708 | | E(IMPR)=97.428 E(VDW )=19.923 E(CDIH)=42.570 E(NOE )=26.339 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1591.687 E(kin)=788.759 temperature=983.696 | | Etotal =802.928 grad(E)=63.883 E(BOND)=265.427 E(ANGL)=351.509 | | E(IMPR)=103.681 E(VDW )=19.311 E(CDIH)=37.705 E(NOE )=25.296 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1590.553 E(kin)=823.023 temperature=1026.429 | | Etotal =767.530 grad(E)=62.698 E(BOND)=257.530 E(ANGL)=336.523 | | E(IMPR)=92.943 E(VDW )=19.416 E(CDIH)=31.917 E(NOE )=29.201 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1575.582 E(kin)=820.060 temperature=1022.734 | | Etotal =755.522 grad(E)=60.393 E(BOND)=245.791 E(ANGL)=359.623 | | E(IMPR)=77.775 E(VDW )=21.555 E(CDIH)=35.055 E(NOE )=15.724 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1608.609 E(kin)=782.891 temperature=976.378 | | Etotal =825.718 grad(E)=63.955 E(BOND)=270.880 E(ANGL)=372.879 | | E(IMPR)=76.598 E(VDW )=24.231 E(CDIH)=53.504 E(NOE )=27.627 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1613.348 E(kin)=802.818 temperature=1001.231 | | Etotal =810.530 grad(E)=62.758 E(BOND)=245.824 E(ANGL)=394.027 | | E(IMPR)=88.960 E(VDW )=26.325 E(CDIH)=41.408 E(NOE )=13.986 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1636.954 E(kin)=820.203 temperature=1022.911 | | Etotal =816.751 grad(E)=66.662 E(BOND)=261.198 E(ANGL)=382.748 | | E(IMPR)=90.849 E(VDW )=27.947 E(CDIH)=36.557 E(NOE )=17.453 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1621.865 E(kin)=822.578 temperature=1025.874 | | Etotal =799.286 grad(E)=61.133 E(BOND)=239.441 E(ANGL)=359.469 | | E(IMPR)=98.222 E(VDW )=27.666 E(CDIH)=47.453 E(NOE )=27.035 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1621.294 E(kin)=806.667 temperature=1006.031 | | Etotal =814.627 grad(E)=62.989 E(BOND)=252.933 E(ANGL)=387.215 | | E(IMPR)=90.059 E(VDW )=25.499 E(CDIH)=48.040 E(NOE )=10.881 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1620.237 E(kin)=785.163 temperature=979.212 | | Etotal =835.074 grad(E)=66.434 E(BOND)=290.650 E(ANGL)=393.868 | | E(IMPR)=71.598 E(VDW )=23.935 E(CDIH)=49.554 E(NOE )=5.469 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1600.023 E(kin)=767.364 temperature=957.014 | | Etotal =832.660 grad(E)=64.936 E(BOND)=272.448 E(ANGL)=398.736 | | E(IMPR)=74.344 E(VDW )=23.180 E(CDIH)=40.461 E(NOE )=23.491 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1642.666 E(kin)=845.536 temperature=1054.505 | | Etotal =797.131 grad(E)=62.256 E(BOND)=270.009 E(ANGL)=365.657 | | E(IMPR)=94.080 E(VDW )=23.395 E(CDIH)=33.321 E(NOE )=10.668 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1617.391 E(kin)=808.297 temperature=1008.064 | | Etotal =809.093 grad(E)=64.776 E(BOND)=251.559 E(ANGL)=396.200 | | E(IMPR)=80.670 E(VDW )=21.818 E(CDIH)=36.776 E(NOE )=22.072 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1622.193 E(kin)=800.091 temperature=997.829 | | Etotal =822.102 grad(E)=65.027 E(BOND)=248.193 E(ANGL)=401.362 | | E(IMPR)=87.817 E(VDW )=20.202 E(CDIH)=34.285 E(NOE )=30.244 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1587.936 E(kin)=798.396 temperature=995.716 | | Etotal =789.540 grad(E)=64.186 E(BOND)=259.479 E(ANGL)=388.330 | | E(IMPR)=80.836 E(VDW )=20.720 E(CDIH)=28.789 E(NOE )=11.386 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1607.441 E(kin)=807.252 temperature=1006.760 | | Etotal =800.189 grad(E)=65.101 E(BOND)=256.402 E(ANGL)=377.875 | | E(IMPR)=91.727 E(VDW )=20.333 E(CDIH)=27.735 E(NOE )=26.118 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1603.671 E(kin)=801.425 temperature=999.494 | | Etotal =802.245 grad(E)=63.475 E(BOND)=288.920 E(ANGL)=346.628 | | E(IMPR)=88.765 E(VDW )=23.249 E(CDIH)=34.162 E(NOE )=20.522 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1637.717 E(kin)=771.404 temperature=962.052 | | Etotal =866.313 grad(E)=66.855 E(BOND)=291.348 E(ANGL)=406.572 | | E(IMPR)=81.856 E(VDW )=25.221 E(CDIH)=42.919 E(NOE )=18.398 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1625.103 E(kin)=809.481 temperature=1009.540 | | Etotal =815.621 grad(E)=67.205 E(BOND)=274.087 E(ANGL)=354.691 | | E(IMPR)=94.282 E(VDW )=25.221 E(CDIH)=39.504 E(NOE )=27.837 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1610.913 E(kin)=868.313 temperature=1082.913 | | Etotal =742.600 grad(E)=60.605 E(BOND)=220.000 E(ANGL)=334.929 | | E(IMPR)=107.673 E(VDW )=22.038 E(CDIH)=36.132 E(NOE )=21.829 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1598.306 E(kin)=854.511 temperature=1065.699 | | Etotal =743.794 grad(E)=61.968 E(BOND)=273.227 E(ANGL)=337.951 | | E(IMPR)=70.839 E(VDW )=19.382 E(CDIH)=22.839 E(NOE )=19.555 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1595.313 E(kin)=841.957 temperature=1050.043 | | Etotal =753.356 grad(E)=61.210 E(BOND)=243.717 E(ANGL)=354.975 | | E(IMPR)=90.826 E(VDW )=18.626 E(CDIH)=23.274 E(NOE )=21.938 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1607.891 E(kin)=840.174 temperature=1047.818 | | Etotal =767.717 grad(E)=63.822 E(BOND)=253.635 E(ANGL)=361.325 | | E(IMPR)=73.638 E(VDW )=22.153 E(CDIH)=36.724 E(NOE )=20.242 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1628.821 E(kin)=774.605 temperature=966.044 | | Etotal =854.217 grad(E)=68.443 E(BOND)=278.560 E(ANGL)=408.459 | | E(IMPR)=75.818 E(VDW )=21.564 E(CDIH)=44.384 E(NOE )=25.433 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1646.547 E(kin)=812.104 temperature=1012.811 | | Etotal =834.444 grad(E)=66.163 E(BOND)=271.173 E(ANGL)=388.534 | | E(IMPR)=86.897 E(VDW )=20.899 E(CDIH)=50.172 E(NOE )=16.769 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1623.902 E(kin)=782.629 temperature=976.052 | | Etotal =841.273 grad(E)=65.972 E(BOND)=247.833 E(ANGL)=401.180 | | E(IMPR)=102.311 E(VDW )=18.241 E(CDIH)=47.058 E(NOE )=24.651 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1620.565 E(kin)=780.528 temperature=973.432 | | Etotal =840.036 grad(E)=67.861 E(BOND)=285.327 E(ANGL)=382.329 | | E(IMPR)=74.156 E(VDW )=15.509 E(CDIH)=54.534 E(NOE )=28.182 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1603.404 E(kin)=808.389 temperature=1008.178 | | Etotal =795.014 grad(E)=63.638 E(BOND)=271.892 E(ANGL)=368.114 | | E(IMPR)=73.012 E(VDW )=15.004 E(CDIH)=49.870 E(NOE )=17.122 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1602.102 E(kin)=831.106 temperature=1036.509 | | Etotal =770.996 grad(E)=64.329 E(BOND)=267.889 E(ANGL)=332.796 | | E(IMPR)=89.956 E(VDW )=14.549 E(CDIH)=50.528 E(NOE )=15.278 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1623.084 E(kin)=808.966 temperature=1008.897 | | Etotal =814.118 grad(E)=68.506 E(BOND)=263.327 E(ANGL)=374.272 | | E(IMPR)=93.947 E(VDW )=15.039 E(CDIH)=57.040 E(NOE )=10.493 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1620.566 E(kin)=796.741 temperature=993.651 | | Etotal =823.825 grad(E)=69.245 E(BOND)=282.433 E(ANGL)=374.846 | | E(IMPR)=84.192 E(VDW )=17.028 E(CDIH)=55.963 E(NOE )=9.363 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1642.519 E(kin)=792.386 temperature=988.220 | | Etotal =850.133 grad(E)=66.098 E(BOND)=277.059 E(ANGL)=382.175 | | E(IMPR)=94.772 E(VDW )=17.675 E(CDIH)=54.408 E(NOE )=24.044 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1632.395 E(kin)=797.618 temperature=994.745 | | Etotal =834.777 grad(E)=68.015 E(BOND)=273.523 E(ANGL)=383.786 | | E(IMPR)=84.858 E(VDW )=18.270 E(CDIH)=52.256 E(NOE )=22.084 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1617.567 E(kin)=833.583 temperature=1039.599 | | Etotal =783.984 grad(E)=67.709 E(BOND)=284.109 E(ANGL)=333.279 | | E(IMPR)=85.056 E(VDW )=18.441 E(CDIH)=44.704 E(NOE )=18.395 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1607.532 E(kin)=772.125 temperature=962.952 | | Etotal =835.407 grad(E)=68.096 E(BOND)=273.130 E(ANGL)=385.448 | | E(IMPR)=103.295 E(VDW )=16.193 E(CDIH)=41.294 E(NOE )=16.046 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1625.870 E(kin)=827.801 temperature=1032.388 | | Etotal =798.069 grad(E)=63.509 E(BOND)=248.494 E(ANGL)=372.682 | | E(IMPR)=107.381 E(VDW )=16.959 E(CDIH)=33.405 E(NOE )=19.148 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1605.866 E(kin)=822.958 temperature=1026.348 | | Etotal =782.908 grad(E)=65.651 E(BOND)=270.955 E(ANGL)=358.863 | | E(IMPR)=82.182 E(VDW )=14.990 E(CDIH)=44.617 E(NOE )=11.301 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1608.083 E(kin)=794.510 temperature=990.869 | | Etotal =813.573 grad(E)=64.165 E(BOND)=280.902 E(ANGL)=375.437 | | E(IMPR)=74.651 E(VDW )=14.561 E(CDIH)=53.259 E(NOE )=14.763 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1609.304 E(kin)=798.771 temperature=996.183 | | Etotal =810.533 grad(E)=66.205 E(BOND)=260.575 E(ANGL)=386.370 | | E(IMPR)=98.991 E(VDW )=16.467 E(CDIH)=36.615 E(NOE )=11.515 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1617.121 E(kin)=789.902 temperature=985.122 | | Etotal =827.219 grad(E)=64.840 E(BOND)=266.309 E(ANGL)=396.855 | | E(IMPR)=92.659 E(VDW )=18.362 E(CDIH)=37.079 E(NOE )=15.956 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1618.529 E(kin)=853.666 temperature=1064.645 | | Etotal =764.863 grad(E)=63.681 E(BOND)=249.474 E(ANGL)=364.391 | | E(IMPR)=74.176 E(VDW )=17.955 E(CDIH)=40.149 E(NOE )=18.717 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1613.327 E(kin)=764.382 temperature=953.295 | | Etotal =848.945 grad(E)=67.982 E(BOND)=253.297 E(ANGL)=435.854 | | E(IMPR)=83.471 E(VDW )=18.432 E(CDIH)=30.638 E(NOE )=27.254 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1601.641 E(kin)=815.576 temperature=1017.142 | | Etotal =786.065 grad(E)=64.918 E(BOND)=259.428 E(ANGL)=378.543 | | E(IMPR)=76.857 E(VDW )=19.318 E(CDIH)=33.125 E(NOE )=18.794 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1594.209 E(kin)=738.100 temperature=920.518 | | Etotal =856.109 grad(E)=67.242 E(BOND)=281.861 E(ANGL)=417.444 | | E(IMPR)=90.444 E(VDW )=20.819 E(CDIH)=28.685 E(NOE )=16.856 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1614.997 E(kin)=804.081 temperature=1002.806 | | Etotal =810.916 grad(E)=67.930 E(BOND)=273.995 E(ANGL)=386.107 | | E(IMPR)=67.813 E(VDW )=21.682 E(CDIH)=29.384 E(NOE )=31.934 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1613.048 E(kin)=827.309 temperature=1031.774 | | Etotal =785.739 grad(E)=66.042 E(BOND)=253.274 E(ANGL)=358.377 | | E(IMPR)=106.062 E(VDW )=24.274 E(CDIH)=25.903 E(NOE )=17.850 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1623.827 E(kin)=785.398 temperature=979.505 | | Etotal =838.429 grad(E)=65.877 E(BOND)=275.892 E(ANGL)=382.103 | | E(IMPR)=107.411 E(VDW )=25.931 E(CDIH)=26.032 E(NOE )=21.059 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1593.477 E(kin)=804.811 temperature=1003.716 | | Etotal =788.666 grad(E)=65.315 E(BOND)=271.078 E(ANGL)=371.548 | | E(IMPR)=76.889 E(VDW )=25.027 E(CDIH)=27.565 E(NOE )=16.559 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1605.753 E(kin)=776.980 temperature=969.006 | | Etotal =828.773 grad(E)=68.793 E(BOND)=293.516 E(ANGL)=364.289 | | E(IMPR)=97.009 E(VDW )=24.775 E(CDIH)=37.943 E(NOE )=11.241 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1620.345 E(kin)=799.388 temperature=996.952 | | Etotal =820.957 grad(E)=68.293 E(BOND)=278.139 E(ANGL)=364.154 | | E(IMPR)=99.204 E(VDW )=24.418 E(CDIH)=33.914 E(NOE )=21.127 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1625.772 E(kin)=832.043 temperature=1037.678 | | Etotal =793.728 grad(E)=66.565 E(BOND)=277.856 E(ANGL)=351.746 | | E(IMPR)=90.555 E(VDW )=23.372 E(CDIH)=33.322 E(NOE )=16.877 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1635.515 E(kin)=793.917 temperature=990.129 | | Etotal =841.598 grad(E)=69.503 E(BOND)=307.087 E(ANGL)=374.677 | | E(IMPR)=84.375 E(VDW )=23.266 E(CDIH)=33.686 E(NOE )=18.508 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1629.572 E(kin)=814.305 temperature=1015.556 | | Etotal =815.267 grad(E)=65.953 E(BOND)=290.285 E(ANGL)=320.457 | | E(IMPR)=122.163 E(VDW )=23.491 E(CDIH)=33.279 E(NOE )=25.592 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1631.161 E(kin)=797.182 temperature=994.201 | | Etotal =833.979 grad(E)=66.978 E(BOND)=293.797 E(ANGL)=383.086 | | E(IMPR)=79.552 E(VDW )=23.638 E(CDIH)=38.922 E(NOE )=14.984 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1636.961 E(kin)=786.487 temperature=980.863 | | Etotal =850.474 grad(E)=70.574 E(BOND)=297.650 E(ANGL)=379.061 | | E(IMPR)=89.237 E(VDW )=23.771 E(CDIH)=41.019 E(NOE )=19.735 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1629.973 E(kin)=801.327 temperature=999.370 | | Etotal =828.646 grad(E)=68.857 E(BOND)=268.976 E(ANGL)=399.298 | | E(IMPR)=79.232 E(VDW )=23.595 E(CDIH)=34.267 E(NOE )=23.278 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1615.669 E(kin)=804.854 temperature=1003.770 | | Etotal =810.815 grad(E)=65.854 E(BOND)=272.266 E(ANGL)=375.307 | | E(IMPR)=85.142 E(VDW )=23.995 E(CDIH)=40.618 E(NOE )=13.487 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1638.447 E(kin)=800.949 temperature=998.899 | | Etotal =837.497 grad(E)=72.369 E(BOND)=333.581 E(ANGL)=351.593 | | E(IMPR)=63.152 E(VDW )=23.546 E(CDIH)=47.720 E(NOE )=17.905 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1600.939 E(kin)=814.582 temperature=1015.902 | | Etotal =786.357 grad(E)=67.297 E(BOND)=254.611 E(ANGL)=371.031 | | E(IMPR)=86.430 E(VDW )=22.589 E(CDIH)=37.304 E(NOE )=14.391 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1604.234 E(kin)=807.500 temperature=1007.069 | | Etotal =796.734 grad(E)=68.764 E(BOND)=294.982 E(ANGL)=335.550 | | E(IMPR)=93.730 E(VDW )=21.182 E(CDIH)=41.048 E(NOE )=10.243 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1596.555 E(kin)=798.188 temperature=995.455 | | Etotal =798.367 grad(E)=68.008 E(BOND)=297.271 E(ANGL)=356.746 | | E(IMPR)=65.769 E(VDW )=20.492 E(CDIH)=36.482 E(NOE )=21.607 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1612.647 E(kin)=846.101 temperature=1055.211 | | Etotal =766.546 grad(E)=64.784 E(BOND)=286.925 E(ANGL)=335.202 | | E(IMPR)=68.232 E(VDW )=20.584 E(CDIH)=39.039 E(NOE )=16.563 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1618.902 E(kin)=787.781 temperature=982.476 | | Etotal =831.122 grad(E)=66.640 E(BOND)=271.027 E(ANGL)=380.709 | | E(IMPR)=89.651 E(VDW )=19.952 E(CDIH)=40.113 E(NOE )=29.670 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1628.330 E(kin)=796.469 temperature=993.312 | | Etotal =831.862 grad(E)=69.448 E(BOND)=320.093 E(ANGL)=341.428 | | E(IMPR)=92.716 E(VDW )=19.641 E(CDIH)=33.764 E(NOE )=24.220 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1628.461 E(kin)=802.675 temperature=1001.052 | | Etotal =825.786 grad(E)=68.000 E(BOND)=269.818 E(ANGL)=394.028 | | E(IMPR)=94.822 E(VDW )=20.811 E(CDIH)=34.770 E(NOE )=11.537 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1631.983 E(kin)=797.808 temperature=994.983 | | Etotal =834.175 grad(E)=66.870 E(BOND)=261.551 E(ANGL)=409.300 | | E(IMPR)=95.525 E(VDW )=22.303 E(CDIH)=32.457 E(NOE )=13.038 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1631.842 E(kin)=805.410 temperature=1004.463 | | Etotal =826.432 grad(E)=68.156 E(BOND)=275.807 E(ANGL)=368.534 | | E(IMPR)=89.722 E(VDW )=21.405 E(CDIH)=45.400 E(NOE )=25.566 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1675.543 E(kin)=802.150 temperature=1000.397 | | Etotal =873.393 grad(E)=66.365 E(BOND)=268.138 E(ANGL)=431.940 | | E(IMPR)=83.325 E(VDW )=23.755 E(CDIH)=32.601 E(NOE )=33.634 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1633.373 E(kin)=806.721 temperature=1006.097 | | Etotal =826.652 grad(E)=69.025 E(BOND)=293.655 E(ANGL)=358.659 | | E(IMPR)=79.237 E(VDW )=23.565 E(CDIH)=48.538 E(NOE )=22.998 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1679.918 E(kin)=782.755 temperature=976.209 | | Etotal =897.163 grad(E)=72.492 E(BOND)=298.633 E(ANGL)=423.152 | | E(IMPR)=79.020 E(VDW )=21.620 E(CDIH)=55.033 E(NOE )=19.704 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1642.411 E(kin)=797.022 temperature=994.001 | | Etotal =845.390 grad(E)=69.375 E(BOND)=290.957 E(ANGL)=402.016 | | E(IMPR)=81.546 E(VDW )=21.134 E(CDIH)=34.194 E(NOE )=15.543 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1628.517 E(kin)=809.467 temperature=1009.522 | | Etotal =819.050 grad(E)=65.925 E(BOND)=285.947 E(ANGL)=358.889 | | E(IMPR)=101.574 E(VDW )=20.284 E(CDIH)=36.221 E(NOE )=16.134 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1631.251 E(kin)=789.583 temperature=984.724 | | Etotal =841.669 grad(E)=68.665 E(BOND)=294.394 E(ANGL)=396.388 | | E(IMPR)=84.206 E(VDW )=17.480 E(CDIH)=36.268 E(NOE )=12.933 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1634.580 E(kin)=802.958 temperature=1001.405 | | Etotal =831.622 grad(E)=64.548 E(BOND)=287.031 E(ANGL)=376.520 | | E(IMPR)=102.114 E(VDW )=18.207 E(CDIH)=29.529 E(NOE )=18.222 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1626.874 E(kin)=793.373 temperature=989.451 | | Etotal =833.501 grad(E)=69.717 E(BOND)=321.474 E(ANGL)=370.389 | | E(IMPR)=82.017 E(VDW )=16.725 E(CDIH)=34.348 E(NOE )=8.549 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1625.492 E(kin)=793.002 temperature=988.988 | | Etotal =832.490 grad(E)=65.980 E(BOND)=291.362 E(ANGL)=355.416 | | E(IMPR)=111.511 E(VDW )=17.718 E(CDIH)=34.456 E(NOE )=22.027 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1629.581 E(kin)=819.366 temperature=1021.868 | | Etotal =810.215 grad(E)=69.286 E(BOND)=298.471 E(ANGL)=336.384 | | E(IMPR)=94.749 E(VDW )=18.628 E(CDIH)=40.525 E(NOE )=21.457 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1607.447 E(kin)=847.218 temperature=1056.603 | | Etotal =760.229 grad(E)=64.183 E(BOND)=263.466 E(ANGL)=363.300 | | E(IMPR)=65.396 E(VDW )=20.544 E(CDIH)=35.450 E(NOE )=12.074 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1609.844 E(kin)=794.242 temperature=990.535 | | Etotal =815.602 grad(E)=67.846 E(BOND)=278.755 E(ANGL)=397.126 | | E(IMPR)=69.563 E(VDW )=22.672 E(CDIH)=28.593 E(NOE )=18.893 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1614.831 E(kin)=809.578 temperature=1009.661 | | Etotal =805.253 grad(E)=67.360 E(BOND)=289.013 E(ANGL)=347.985 | | E(IMPR)=83.178 E(VDW )=22.053 E(CDIH)=46.728 E(NOE )=16.297 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1619.301 E(kin)=803.223 temperature=1001.735 | | Etotal =816.078 grad(E)=67.433 E(BOND)=305.995 E(ANGL)=357.535 | | E(IMPR)=77.985 E(VDW )=20.281 E(CDIH)=42.341 E(NOE )=11.941 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1630.833 E(kin)=785.299 temperature=979.381 | | Etotal =845.534 grad(E)=69.613 E(BOND)=292.932 E(ANGL)=388.829 | | E(IMPR)=90.059 E(VDW )=19.573 E(CDIH)=38.917 E(NOE )=15.224 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1610.418 E(kin)=803.909 temperature=1002.591 | | Etotal =806.508 grad(E)=65.768 E(BOND)=258.298 E(ANGL)=392.719 | | E(IMPR)=76.283 E(VDW )=18.698 E(CDIH)=36.094 E(NOE )=24.415 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1588.936 E(kin)=793.541 temperature=989.660 | | Etotal =795.395 grad(E)=69.305 E(BOND)=296.968 E(ANGL)=347.482 | | E(IMPR)=92.486 E(VDW )=18.059 E(CDIH)=27.661 E(NOE )=12.740 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1602.112 E(kin)=837.531 temperature=1044.522 | | Etotal =764.582 grad(E)=68.279 E(BOND)=260.725 E(ANGL)=364.796 | | E(IMPR)=84.098 E(VDW )=19.008 E(CDIH)=22.361 E(NOE )=13.593 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1613.706 E(kin)=845.144 temperature=1054.017 | | Etotal =768.562 grad(E)=67.226 E(BOND)=265.565 E(ANGL)=368.445 | | E(IMPR)=63.397 E(VDW )=19.470 E(CDIH)=34.828 E(NOE )=16.856 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1612.564 E(kin)=791.771 temperature=987.453 | | Etotal =820.793 grad(E)=68.584 E(BOND)=263.003 E(ANGL)=400.486 | | E(IMPR)=90.278 E(VDW )=18.005 E(CDIH)=30.141 E(NOE )=18.879 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1614.791 E(kin)=781.194 temperature=974.262 | | Etotal =833.597 grad(E)=69.898 E(BOND)=322.038 E(ANGL)=365.553 | | E(IMPR)=86.207 E(VDW )=18.715 E(CDIH)=27.360 E(NOE )=13.724 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1609.982 E(kin)=798.630 temperature=996.007 | | Etotal =811.352 grad(E)=69.648 E(BOND)=295.113 E(ANGL)=378.354 | | E(IMPR)=86.744 E(VDW )=16.702 E(CDIH)=26.053 E(NOE )=8.386 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1627.273 E(kin)=769.668 temperature=959.887 | | Etotal =857.605 grad(E)=69.423 E(BOND)=296.002 E(ANGL)=391.440 | | E(IMPR)=100.000 E(VDW )=17.906 E(CDIH)=28.884 E(NOE )=23.373 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1590.890 E(kin)=796.281 temperature=993.078 | | Etotal =794.609 grad(E)=67.595 E(BOND)=274.033 E(ANGL)=373.716 | | E(IMPR)=93.285 E(VDW )=18.352 E(CDIH)=24.022 E(NOE )=11.202 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1601.268 E(kin)=752.433 temperature=938.392 | | Etotal =848.835 grad(E)=72.140 E(BOND)=306.948 E(ANGL)=381.900 | | E(IMPR)=94.241 E(VDW )=20.264 E(CDIH)=37.806 E(NOE )=7.675 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1617.727 E(kin)=755.658 temperature=942.415 | | Etotal =862.069 grad(E)=71.382 E(BOND)=324.993 E(ANGL)=388.629 | | E(IMPR)=80.072 E(VDW )=20.662 E(CDIH)=36.431 E(NOE )=11.282 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1625.149 E(kin)=825.264 temperature=1029.223 | | Etotal =799.886 grad(E)=67.747 E(BOND)=270.609 E(ANGL)=382.140 | | E(IMPR)=80.107 E(VDW )=19.459 E(CDIH)=31.930 E(NOE )=15.641 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1618.572 E(kin)=809.606 temperature=1009.696 | | Etotal =808.966 grad(E)=66.446 E(BOND)=269.001 E(ANGL)=380.866 | | E(IMPR)=96.684 E(VDW )=20.127 E(CDIH)=27.592 E(NOE )=14.697 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1607.985 E(kin)=817.183 temperature=1019.146 | | Etotal =790.802 grad(E)=66.171 E(BOND)=279.338 E(ANGL)=362.569 | | E(IMPR)=84.275 E(VDW )=18.871 E(CDIH)=32.791 E(NOE )=12.958 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1618.896 E(kin)=814.023 temperature=1015.204 | | Etotal =804.874 grad(E)=68.324 E(BOND)=278.422 E(ANGL)=362.665 | | E(IMPR)=75.951 E(VDW )=19.645 E(CDIH)=52.795 E(NOE )=15.396 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1657.929 E(kin)=790.699 temperature=986.116 | | Etotal =867.230 grad(E)=68.929 E(BOND)=319.315 E(ANGL)=357.842 | | E(IMPR)=120.318 E(VDW )=19.204 E(CDIH)=38.486 E(NOE )=12.066 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1626.296 E(kin)=806.387 temperature=1005.682 | | Etotal =819.909 grad(E)=67.676 E(BOND)=312.154 E(ANGL)=357.043 | | E(IMPR)=88.268 E(VDW )=18.114 E(CDIH)=31.445 E(NOE )=12.884 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1631.399 E(kin)=819.975 temperature=1022.627 | | Etotal =811.425 grad(E)=68.216 E(BOND)=292.289 E(ANGL)=345.306 | | E(IMPR)=102.467 E(VDW )=17.354 E(CDIH)=31.665 E(NOE )=22.344 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1605.008 E(kin)=798.884 temperature=996.324 | | Etotal =806.124 grad(E)=71.022 E(BOND)=281.999 E(ANGL)=358.450 | | E(IMPR)=88.853 E(VDW )=17.510 E(CDIH)=37.770 E(NOE )=21.542 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1628.998 E(kin)=806.776 temperature=1006.167 | | Etotal =822.222 grad(E)=69.153 E(BOND)=302.473 E(ANGL)=331.487 | | E(IMPR)=93.574 E(VDW )=19.052 E(CDIH)=54.651 E(NOE )=20.985 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1657.680 E(kin)=811.140 temperature=1011.609 | | Etotal =846.540 grad(E)=71.700 E(BOND)=302.034 E(ANGL)=389.620 | | E(IMPR)=67.317 E(VDW )=19.671 E(CDIH)=53.232 E(NOE )=14.668 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1639.292 E(kin)=818.361 temperature=1020.615 | | Etotal =820.931 grad(E)=69.049 E(BOND)=263.611 E(ANGL)=395.437 | | E(IMPR)=92.226 E(VDW )=19.055 E(CDIH)=35.672 E(NOE )=14.930 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1627.005 E(kin)=839.334 temperature=1046.770 | | Etotal =787.671 grad(E)=67.412 E(BOND)=266.529 E(ANGL)=380.103 | | E(IMPR)=66.283 E(VDW )=18.463 E(CDIH)=32.419 E(NOE )=23.875 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1587.039 E(kin)=779.846 temperature=972.581 | | Etotal =807.193 grad(E)=66.614 E(BOND)=288.410 E(ANGL)=372.817 | | E(IMPR)=80.616 E(VDW )=19.370 E(CDIH)=28.533 E(NOE )=17.446 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1592.949 E(kin)=769.854 temperature=960.119 | | Etotal =823.096 grad(E)=70.287 E(BOND)=274.476 E(ANGL)=381.001 | | E(IMPR)=96.336 E(VDW )=20.679 E(CDIH)=30.960 E(NOE )=19.643 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1651.165 E(kin)=837.194 temperature=1044.102 | | Etotal =813.971 grad(E)=68.213 E(BOND)=257.253 E(ANGL)=391.365 | | E(IMPR)=74.955 E(VDW )=22.034 E(CDIH)=48.547 E(NOE )=19.817 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1643.261 E(kin)=817.573 temperature=1019.632 | | Etotal =825.688 grad(E)=69.725 E(BOND)=276.117 E(ANGL)=351.978 | | E(IMPR)=100.553 E(VDW )=23.167 E(CDIH)=47.167 E(NOE )=26.705 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1597.867 E(kin)=848.752 temperature=1058.517 | | Etotal =749.115 grad(E)=62.662 E(BOND)=227.135 E(ANGL)=389.919 | | E(IMPR)=60.829 E(VDW )=24.357 E(CDIH)=43.559 E(NOE )=3.317 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1636.450 E(kin)=793.209 temperature=989.246 | | Etotal =843.241 grad(E)=69.857 E(BOND)=269.889 E(ANGL)=378.430 | | E(IMPR)=94.448 E(VDW )=23.307 E(CDIH)=61.782 E(NOE )=15.386 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1637.951 E(kin)=834.237 temperature=1040.414 | | Etotal =803.714 grad(E)=68.377 E(BOND)=310.135 E(ANGL)=331.817 | | E(IMPR)=50.299 E(VDW )=22.153 E(CDIH)=53.780 E(NOE )=35.530 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1658.169 E(kin)=763.072 temperature=951.661 | | Etotal =895.097 grad(E)=71.188 E(BOND)=268.816 E(ANGL)=458.026 | | E(IMPR)=87.630 E(VDW )=22.673 E(CDIH)=34.738 E(NOE )=23.214 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1642.981 E(kin)=782.538 temperature=975.938 | | Etotal =860.443 grad(E)=69.017 E(BOND)=264.725 E(ANGL)=411.497 | | E(IMPR)=90.665 E(VDW )=22.155 E(CDIH)=45.242 E(NOE )=26.159 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1627.349 E(kin)=763.792 temperature=952.559 | | Etotal =863.557 grad(E)=70.048 E(BOND)=286.473 E(ANGL)=384.342 | | E(IMPR)=104.945 E(VDW )=22.976 E(CDIH)=47.567 E(NOE )=17.253 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1611.326 E(kin)=810.874 temperature=1011.277 | | Etotal =800.453 grad(E)=67.007 E(BOND)=274.096 E(ANGL)=379.183 | | E(IMPR)=73.111 E(VDW )=22.346 E(CDIH)=41.499 E(NOE )=10.218 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1617.986 E(kin)=852.750 temperature=1063.503 | | Etotal =765.236 grad(E)=62.881 E(BOND)=244.696 E(ANGL)=354.737 | | E(IMPR)=88.286 E(VDW )=19.130 E(CDIH)=34.853 E(NOE )=23.534 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1630.386 E(kin)=800.038 temperature=997.764 | | Etotal =830.348 grad(E)=66.944 E(BOND)=289.601 E(ANGL)=375.093 | | E(IMPR)=87.700 E(VDW )=19.065 E(CDIH)=33.255 E(NOE )=25.633 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1610.323 E(kin)=807.837 temperature=1007.489 | | Etotal =802.486 grad(E)=67.169 E(BOND)=275.751 E(ANGL)=375.917 | | E(IMPR)=75.538 E(VDW )=18.073 E(CDIH)=32.939 E(NOE )=24.268 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1646.857 E(kin)=816.891 temperature=1018.781 | | Etotal =829.967 grad(E)=68.911 E(BOND)=269.282 E(ANGL)=386.919 | | E(IMPR)=95.488 E(VDW )=17.841 E(CDIH)=40.114 E(NOE )=20.322 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1605.127 E(kin)=836.333 temperature=1043.029 | | Etotal =768.794 grad(E)=66.421 E(BOND)=282.777 E(ANGL)=344.015 | | E(IMPR)=79.587 E(VDW )=15.824 E(CDIH)=35.551 E(NOE )=11.040 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1604.202 E(kin)=813.020 temperature=1013.954 | | Etotal =791.182 grad(E)=64.595 E(BOND)=240.445 E(ANGL)=386.528 | | E(IMPR)=100.908 E(VDW )=16.946 E(CDIH)=28.768 E(NOE )=17.587 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1612.461 E(kin)=836.494 temperature=1043.229 | | Etotal =775.967 grad(E)=63.131 E(BOND)=246.296 E(ANGL)=385.426 | | E(IMPR)=88.589 E(VDW )=16.573 E(CDIH)=30.011 E(NOE )=9.073 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1600.316 E(kin)=824.030 temperature=1027.684 | | Etotal =776.286 grad(E)=65.819 E(BOND)=265.298 E(ANGL)=365.689 | | E(IMPR)=80.051 E(VDW )=18.837 E(CDIH)=35.387 E(NOE )=11.023 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1610.467 E(kin)=783.548 temperature=977.198 | | Etotal =826.919 grad(E)=68.401 E(BOND)=283.736 E(ANGL)=371.019 | | E(IMPR)=84.702 E(VDW )=19.219 E(CDIH)=43.083 E(NOE )=25.159 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1611.569 E(kin)=774.415 temperature=965.808 | | Etotal =837.154 grad(E)=68.669 E(BOND)=272.783 E(ANGL)=396.219 | | E(IMPR)=92.418 E(VDW )=18.063 E(CDIH)=42.470 E(NOE )=15.201 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1592.343 E(kin)=820.271 temperature=1022.997 | | Etotal =772.072 grad(E)=64.568 E(BOND)=286.049 E(ANGL)=328.647 | | E(IMPR)=72.882 E(VDW )=18.522 E(CDIH)=32.574 E(NOE )=33.398 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1621.532 E(kin)=826.575 temperature=1030.858 | | Etotal =794.958 grad(E)=68.979 E(BOND)=288.709 E(ANGL)=357.144 | | E(IMPR)=83.980 E(VDW )=19.330 E(CDIH)=30.737 E(NOE )=15.058 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1607.370 E(kin)=748.561 temperature=933.564 | | Etotal =858.809 grad(E)=68.775 E(BOND)=287.662 E(ANGL)=412.611 | | E(IMPR)=89.053 E(VDW )=19.192 E(CDIH)=29.488 E(NOE )=20.803 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1621.794 E(kin)=826.901 temperature=1031.265 | | Etotal =794.893 grad(E)=65.484 E(BOND)=246.370 E(ANGL)=391.020 | | E(IMPR)=102.529 E(VDW )=21.386 E(CDIH)=25.110 E(NOE )=8.479 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1623.699 E(kin)=795.506 temperature=992.111 | | Etotal =828.193 grad(E)=65.239 E(BOND)=279.198 E(ANGL)=384.673 | | E(IMPR)=103.480 E(VDW )=21.412 E(CDIH)=27.769 E(NOE )=11.661 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1630.361 E(kin)=830.764 temperature=1036.082 | | Etotal =799.597 grad(E)=70.278 E(BOND)=280.817 E(ANGL)=379.293 | | E(IMPR)=70.927 E(VDW )=21.377 E(CDIH)=29.668 E(NOE )=17.515 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1614.227 E(kin)=781.859 temperature=975.091 | | Etotal =832.368 grad(E)=69.441 E(BOND)=300.323 E(ANGL)=367.009 | | E(IMPR)=88.558 E(VDW )=23.287 E(CDIH)=27.323 E(NOE )=25.869 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1622.186 E(kin)=791.632 temperature=987.279 | | Etotal =830.555 grad(E)=72.365 E(BOND)=302.056 E(ANGL)=368.885 | | E(IMPR)=81.344 E(VDW )=23.002 E(CDIH)=34.140 E(NOE )=21.127 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1621.245 E(kin)=790.084 temperature=985.349 | | Etotal =831.161 grad(E)=69.659 E(BOND)=270.517 E(ANGL)=414.506 | | E(IMPR)=83.784 E(VDW )=21.475 E(CDIH)=27.248 E(NOE )=13.630 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1603.270 E(kin)=835.866 temperature=1042.446 | | Etotal =767.404 grad(E)=68.745 E(BOND)=268.629 E(ANGL)=363.887 | | E(IMPR)=71.532 E(VDW )=19.768 E(CDIH)=19.375 E(NOE )=24.212 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1595.179 E(kin)=812.591 temperature=1013.418 | | Etotal =782.589 grad(E)=64.632 E(BOND)=276.263 E(ANGL)=357.479 | | E(IMPR)=85.712 E(VDW )=15.915 E(CDIH)=18.591 E(NOE )=28.630 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1599.034 E(kin)=787.566 temperature=982.209 | | Etotal =811.468 grad(E)=70.298 E(BOND)=308.675 E(ANGL)=356.890 | | E(IMPR)=91.485 E(VDW )=15.528 E(CDIH)=23.478 E(NOE )=15.411 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1597.677 E(kin)=778.463 temperature=970.856 | | Etotal =819.214 grad(E)=70.068 E(BOND)=298.525 E(ANGL)=355.241 | | E(IMPR)=90.288 E(VDW )=14.928 E(CDIH)=30.773 E(NOE )=29.461 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1593.270 E(kin)=847.511 temperature=1056.969 | | Etotal =745.759 grad(E)=66.566 E(BOND)=258.419 E(ANGL)=356.492 | | E(IMPR)=69.061 E(VDW )=13.283 E(CDIH)=23.579 E(NOE )=24.924 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1611.569 E(kin)=808.057 temperature=1007.764 | | Etotal =803.512 grad(E)=68.757 E(BOND)=283.176 E(ANGL)=374.472 | | E(IMPR)=89.918 E(VDW )=12.604 E(CDIH)=23.425 E(NOE )=19.917 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1585.680 E(kin)=772.731 temperature=963.708 | | Etotal =812.948 grad(E)=69.066 E(BOND)=287.771 E(ANGL)=381.861 | | E(IMPR)=76.354 E(VDW )=12.797 E(CDIH)=31.331 E(NOE )=22.834 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1592.596 E(kin)=808.706 temperature=1008.574 | | Etotal =783.889 grad(E)=67.696 E(BOND)=270.244 E(ANGL)=368.184 | | E(IMPR)=92.058 E(VDW )=13.983 E(CDIH)=31.149 E(NOE )=8.271 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1584.136 E(kin)=781.093 temperature=974.136 | | Etotal =803.043 grad(E)=69.459 E(BOND)=305.242 E(ANGL)=356.418 | | E(IMPR)=92.037 E(VDW )=13.924 E(CDIH)=21.712 E(NOE )=13.710 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2824.989 E(kin)=794.809 temperature=991.241 | | Etotal =2030.181 grad(E)=150.797 E(BOND)=273.238 E(ANGL)=890.755 | | E(IMPR)=801.755 E(VDW )=14.366 E(CDIH)=26.922 E(NOE )=23.145 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1772.446 E(kin)=890.683 temperature=1110.810 | | Etotal =881.763 grad(E)=94.022 E(BOND)=250.591 E(ANGL)=388.903 | | E(IMPR)=181.567 E(VDW )=15.595 E(CDIH)=30.492 E(NOE )=14.615 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1728.763 E(kin)=812.240 temperature=1012.981 | | Etotal =916.523 grad(E)=97.989 E(BOND)=273.464 E(ANGL)=394.365 | | E(IMPR)=178.801 E(VDW )=15.807 E(CDIH)=33.364 E(NOE )=20.721 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1723.658 E(kin)=817.432 temperature=1019.456 | | Etotal =906.225 grad(E)=97.503 E(BOND)=298.681 E(ANGL)=367.842 | | E(IMPR)=176.602 E(VDW )=15.701 E(CDIH)=29.739 E(NOE )=17.660 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1701.975 E(kin)=839.187 temperature=1046.588 | | Etotal =862.788 grad(E)=95.072 E(BOND)=245.379 E(ANGL)=428.035 | | E(IMPR)=118.725 E(VDW )=16.001 E(CDIH)=32.708 E(NOE )=21.940 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1730.053 E(kin)=831.517 temperature=1037.022 | | Etotal =898.536 grad(E)=99.851 E(BOND)=269.555 E(ANGL)=389.469 | | E(IMPR)=164.832 E(VDW )=17.730 E(CDIH)=43.375 E(NOE )=13.573 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1725.234 E(kin)=848.154 temperature=1057.771 | | Etotal =877.079 grad(E)=95.180 E(BOND)=262.738 E(ANGL)=411.650 | | E(IMPR)=129.703 E(VDW )=17.810 E(CDIH)=40.314 E(NOE )=14.865 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1772.833 E(kin)=838.191 temperature=1045.345 | | Etotal =934.642 grad(E)=100.327 E(BOND)=287.036 E(ANGL)=419.533 | | E(IMPR)=156.904 E(VDW )=17.629 E(CDIH)=39.426 E(NOE )=14.114 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1706.504 E(kin)=779.820 temperature=972.548 | | Etotal =926.684 grad(E)=97.945 E(BOND)=289.540 E(ANGL)=411.543 | | E(IMPR)=155.033 E(VDW )=16.468 E(CDIH)=37.967 E(NOE )=16.132 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1709.366 E(kin)=836.220 temperature=1042.887 | | Etotal =873.146 grad(E)=95.367 E(BOND)=295.408 E(ANGL)=384.222 | | E(IMPR)=129.091 E(VDW )=17.541 E(CDIH)=31.068 E(NOE )=15.815 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1714.959 E(kin)=797.423 temperature=994.501 | | Etotal =917.536 grad(E)=98.703 E(BOND)=325.972 E(ANGL)=401.926 | | E(IMPR)=128.591 E(VDW )=16.597 E(CDIH)=30.868 E(NOE )=13.584 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1693.851 E(kin)=786.845 temperature=981.310 | | Etotal =907.005 grad(E)=94.961 E(BOND)=263.924 E(ANGL)=437.817 | | E(IMPR)=131.802 E(VDW )=16.041 E(CDIH)=32.597 E(NOE )=24.825 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1732.876 E(kin)=805.166 temperature=1004.158 | | Etotal =927.710 grad(E)=99.471 E(BOND)=321.837 E(ANGL)=426.271 | | E(IMPR)=122.077 E(VDW )=16.564 E(CDIH)=26.450 E(NOE )=14.510 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1718.945 E(kin)=813.113 temperature=1014.070 | | Etotal =905.832 grad(E)=99.141 E(BOND)=280.858 E(ANGL)=426.291 | | E(IMPR)=134.061 E(VDW )=15.123 E(CDIH)=24.702 E(NOE )=24.796 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1733.859 E(kin)=791.853 temperature=987.555 | | Etotal =942.006 grad(E)=101.864 E(BOND)=319.944 E(ANGL)=438.722 | | E(IMPR)=124.939 E(VDW )=15.068 E(CDIH)=27.291 E(NOE )=16.043 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1706.372 E(kin)=845.226 temperature=1054.120 | | Etotal =861.146 grad(E)=93.661 E(BOND)=272.378 E(ANGL)=401.241 | | E(IMPR)=121.210 E(VDW )=15.086 E(CDIH)=31.144 E(NOE )=20.086 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1733.821 E(kin)=830.574 temperature=1035.846 | | Etotal =903.248 grad(E)=93.406 E(BOND)=293.479 E(ANGL)=426.683 | | E(IMPR)=107.635 E(VDW )=15.330 E(CDIH)=36.645 E(NOE )=23.476 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1721.529 E(kin)=744.758 temperature=928.821 | | Etotal =976.771 grad(E)=101.233 E(BOND)=357.942 E(ANGL)=415.571 | | E(IMPR)=134.824 E(VDW )=15.612 E(CDIH)=35.228 E(NOE )=17.595 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1718.295 E(kin)=805.871 temperature=1005.038 | | Etotal =912.424 grad(E)=93.954 E(BOND)=271.442 E(ANGL)=437.945 | | E(IMPR)=129.446 E(VDW )=16.348 E(CDIH)=38.986 E(NOE )=18.258 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1729.639 E(kin)=768.251 temperature=958.120 | | Etotal =961.388 grad(E)=100.173 E(BOND)=345.972 E(ANGL)=407.675 | | E(IMPR)=128.606 E(VDW )=15.499 E(CDIH)=37.906 E(NOE )=25.729 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1719.260 E(kin)=828.273 temperature=1032.976 | | Etotal =890.987 grad(E)=94.285 E(BOND)=310.915 E(ANGL)=405.621 | | E(IMPR)=109.379 E(VDW )=15.314 E(CDIH)=36.895 E(NOE )=12.863 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1712.661 E(kin)=782.476 temperature=975.860 | | Etotal =930.186 grad(E)=97.145 E(BOND)=306.080 E(ANGL)=441.236 | | E(IMPR)=112.476 E(VDW )=16.091 E(CDIH)=38.110 E(NOE )=16.193 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1713.656 E(kin)=807.433 temperature=1006.986 | | Etotal =906.223 grad(E)=98.336 E(BOND)=297.723 E(ANGL)=408.118 | | E(IMPR)=117.750 E(VDW )=17.056 E(CDIH)=38.113 E(NOE )=27.462 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1729.225 E(kin)=808.563 temperature=1008.395 | | Etotal =920.661 grad(E)=101.973 E(BOND)=305.844 E(ANGL)=417.774 | | E(IMPR)=120.903 E(VDW )=17.069 E(CDIH)=35.250 E(NOE )=23.822 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1697.268 E(kin)=787.977 temperature=982.722 | | Etotal =909.291 grad(E)=97.983 E(BOND)=303.516 E(ANGL)=417.100 | | E(IMPR)=124.579 E(VDW )=17.933 E(CDIH)=28.109 E(NOE )=18.054 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1718.273 E(kin)=776.112 temperature=967.924 | | Etotal =942.160 grad(E)=100.556 E(BOND)=322.202 E(ANGL)=422.633 | | E(IMPR)=114.936 E(VDW )=16.789 E(CDIH)=32.423 E(NOE )=33.176 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1730.500 E(kin)=738.201 temperature=920.644 | | Etotal =992.299 grad(E)=105.198 E(BOND)=309.752 E(ANGL)=459.590 | | E(IMPR)=141.846 E(VDW )=17.785 E(CDIH)=29.771 E(NOE )=33.555 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1696.285 E(kin)=784.184 temperature=977.991 | | Etotal =912.100 grad(E)=102.205 E(BOND)=279.166 E(ANGL)=432.228 | | E(IMPR)=130.255 E(VDW )=16.831 E(CDIH)=26.949 E(NOE )=26.670 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1690.822 E(kin)=840.120 temperature=1047.752 | | Etotal =850.701 grad(E)=100.763 E(BOND)=254.525 E(ANGL)=407.645 | | E(IMPR)=129.499 E(VDW )=19.240 E(CDIH)=21.989 E(NOE )=17.804 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1739.657 E(kin)=798.582 temperature=995.947 | | Etotal =941.075 grad(E)=101.036 E(BOND)=281.934 E(ANGL)=423.921 | | E(IMPR)=151.767 E(VDW )=19.665 E(CDIH)=30.443 E(NOE )=33.344 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1750.009 E(kin)=796.027 temperature=992.761 | | Etotal =953.982 grad(E)=102.794 E(BOND)=304.439 E(ANGL)=473.469 | | E(IMPR)=100.605 E(VDW )=19.593 E(CDIH)=30.143 E(NOE )=25.734 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1745.588 E(kin)=805.449 temperature=1004.512 | | Etotal =940.139 grad(E)=99.769 E(BOND)=304.942 E(ANGL)=444.949 | | E(IMPR)=124.077 E(VDW )=19.647 E(CDIH)=24.819 E(NOE )=21.704 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1713.757 E(kin)=803.531 temperature=1002.120 | | Etotal =910.226 grad(E)=99.262 E(BOND)=325.709 E(ANGL)=432.036 | | E(IMPR)=89.623 E(VDW )=18.559 E(CDIH)=27.557 E(NOE )=16.742 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1702.755 E(kin)=822.829 temperature=1026.187 | | Etotal =879.926 grad(E)=97.924 E(BOND)=275.239 E(ANGL)=422.478 | | E(IMPR)=114.194 E(VDW )=18.907 E(CDIH)=24.983 E(NOE )=24.124 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1728.015 E(kin)=793.688 temperature=989.843 | | Etotal =934.327 grad(E)=98.933 E(BOND)=285.266 E(ANGL)=455.636 | | E(IMPR)=118.718 E(VDW )=18.081 E(CDIH)=30.656 E(NOE )=25.970 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1730.366 E(kin)=743.167 temperature=926.836 | | Etotal =987.200 grad(E)=102.015 E(BOND)=313.055 E(ANGL)=454.381 | | E(IMPR)=143.020 E(VDW )=17.149 E(CDIH)=32.345 E(NOE )=27.250 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1716.566 E(kin)=805.181 temperature=1004.178 | | Etotal =911.385 grad(E)=98.950 E(BOND)=275.107 E(ANGL)=418.915 | | E(IMPR)=150.930 E(VDW )=16.967 E(CDIH)=29.832 E(NOE )=19.633 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1700.290 E(kin)=841.055 temperature=1048.918 | | Etotal =859.234 grad(E)=98.036 E(BOND)=296.781 E(ANGL)=387.254 | | E(IMPR)=106.724 E(VDW )=16.062 E(CDIH)=35.043 E(NOE )=17.370 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1718.282 E(kin)=804.585 temperature=1003.434 | | Etotal =913.697 grad(E)=98.973 E(BOND)=300.427 E(ANGL)=427.021 | | E(IMPR)=105.136 E(VDW )=15.427 E(CDIH)=28.758 E(NOE )=36.927 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1732.875 E(kin)=809.015 temperature=1008.958 | | Etotal =923.860 grad(E)=102.375 E(BOND)=325.123 E(ANGL)=418.841 | | E(IMPR)=118.721 E(VDW )=13.479 E(CDIH)=21.114 E(NOE )=26.582 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1702.420 E(kin)=801.175 temperature=999.181 | | Etotal =901.245 grad(E)=99.012 E(BOND)=312.109 E(ANGL)=421.759 | | E(IMPR)=110.404 E(VDW )=13.088 E(CDIH)=29.823 E(NOE )=14.060 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1724.260 E(kin)=769.553 temperature=959.743 | | Etotal =954.707 grad(E)=100.091 E(BOND)=351.553 E(ANGL)=428.021 | | E(IMPR)=108.211 E(VDW )=13.952 E(CDIH)=38.028 E(NOE )=14.941 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1708.203 E(kin)=799.648 temperature=997.277 | | Etotal =908.555 grad(E)=98.947 E(BOND)=301.833 E(ANGL)=429.404 | | E(IMPR)=104.466 E(VDW )=14.650 E(CDIH)=26.106 E(NOE )=32.095 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1719.476 E(kin)=757.469 temperature=944.674 | | Etotal =962.007 grad(E)=98.940 E(BOND)=288.132 E(ANGL)=480.911 | | E(IMPR)=125.457 E(VDW )=14.973 E(CDIH)=28.824 E(NOE )=23.710 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1715.090 E(kin)=811.537 temperature=1012.104 | | Etotal =903.553 grad(E)=96.409 E(BOND)=291.903 E(ANGL)=431.313 | | E(IMPR)=104.983 E(VDW )=16.824 E(CDIH)=39.360 E(NOE )=19.171 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1731.427 E(kin)=813.243 temperature=1014.231 | | Etotal =918.184 grad(E)=102.166 E(BOND)=292.027 E(ANGL)=441.176 | | E(IMPR)=118.648 E(VDW )=17.081 E(CDIH)=30.240 E(NOE )=19.012 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1713.333 E(kin)=822.877 temperature=1026.246 | | Etotal =890.456 grad(E)=99.104 E(BOND)=324.399 E(ANGL)=406.022 | | E(IMPR)=99.588 E(VDW )=15.311 E(CDIH)=23.548 E(NOE )=21.588 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1717.426 E(kin)=795.422 temperature=992.006 | | Etotal =922.004 grad(E)=99.516 E(BOND)=298.831 E(ANGL)=438.011 | | E(IMPR)=118.961 E(VDW )=14.600 E(CDIH)=27.594 E(NOE )=24.007 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1721.630 E(kin)=793.238 temperature=989.282 | | Etotal =928.393 grad(E)=101.560 E(BOND)=311.986 E(ANGL)=429.530 | | E(IMPR)=126.156 E(VDW )=14.253 E(CDIH)=23.581 E(NOE )=22.887 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1701.993 E(kin)=804.223 temperature=1002.983 | | Etotal =897.770 grad(E)=100.473 E(BOND)=280.637 E(ANGL)=428.166 | | E(IMPR)=118.105 E(VDW )=15.269 E(CDIH)=21.737 E(NOE )=33.855 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1705.823 E(kin)=820.452 temperature=1023.222 | | Etotal =885.371 grad(E)=98.651 E(BOND)=289.017 E(ANGL)=402.376 | | E(IMPR)=130.581 E(VDW )=15.025 E(CDIH)=29.916 E(NOE )=18.456 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1720.064 E(kin)=816.558 temperature=1018.366 | | Etotal =903.507 grad(E)=98.974 E(BOND)=285.002 E(ANGL)=428.695 | | E(IMPR)=127.726 E(VDW )=15.632 E(CDIH)=30.207 E(NOE )=16.245 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1688.768 E(kin)=810.859 temperature=1011.259 | | Etotal =877.909 grad(E)=97.215 E(BOND)=303.646 E(ANGL)=392.085 | | E(IMPR)=117.196 E(VDW )=14.558 E(CDIH)=30.517 E(NOE )=19.908 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1707.795 E(kin)=800.843 temperature=998.767 | | Etotal =906.952 grad(E)=100.299 E(BOND)=316.333 E(ANGL)=420.489 | | E(IMPR)=111.383 E(VDW )=14.508 E(CDIH)=21.851 E(NOE )=22.387 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1695.658 E(kin)=821.942 temperature=1025.080 | | Etotal =873.716 grad(E)=98.257 E(BOND)=286.810 E(ANGL)=411.741 | | E(IMPR)=121.834 E(VDW )=15.798 E(CDIH)=24.202 E(NOE )=13.331 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1706.566 E(kin)=837.445 temperature=1044.415 | | Etotal =869.122 grad(E)=95.852 E(BOND)=270.997 E(ANGL)=422.396 | | E(IMPR)=112.269 E(VDW )=16.581 E(CDIH)=30.696 E(NOE )=16.182 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1718.600 E(kin)=810.714 temperature=1011.078 | | Etotal =907.886 grad(E)=94.582 E(BOND)=316.316 E(ANGL)=399.119 | | E(IMPR)=114.974 E(VDW )=16.827 E(CDIH)=34.218 E(NOE )=26.432 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1720.494 E(kin)=812.520 temperature=1013.330 | | Etotal =907.974 grad(E)=100.208 E(BOND)=341.592 E(ANGL)=377.787 | | E(IMPR)=123.193 E(VDW )=18.311 E(CDIH)=32.632 E(NOE )=14.459 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1720.691 E(kin)=788.091 temperature=982.863 | | Etotal =932.600 grad(E)=100.733 E(BOND)=295.697 E(ANGL)=456.415 | | E(IMPR)=119.682 E(VDW )=20.071 E(CDIH)=30.506 E(NOE )=10.228 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1728.456 E(kin)=746.394 temperature=930.862 | | Etotal =982.062 grad(E)=100.463 E(BOND)=329.849 E(ANGL)=477.128 | | E(IMPR)=109.947 E(VDW )=19.361 E(CDIH)=28.805 E(NOE )=16.971 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1731.625 E(kin)=790.931 temperature=986.405 | | Etotal =940.695 grad(E)=102.782 E(BOND)=306.741 E(ANGL)=456.253 | | E(IMPR)=112.493 E(VDW )=18.592 E(CDIH)=30.241 E(NOE )=16.375 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1726.027 E(kin)=844.798 temperature=1053.585 | | Etotal =881.230 grad(E)=96.368 E(BOND)=271.065 E(ANGL)=442.692 | | E(IMPR)=104.467 E(VDW )=18.443 E(CDIH)=29.561 E(NOE )=15.001 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1713.255 E(kin)=799.225 temperature=996.749 | | Etotal =914.030 grad(E)=101.731 E(BOND)=307.253 E(ANGL)=429.771 | | E(IMPR)=109.844 E(VDW )=19.186 E(CDIH)=32.211 E(NOE )=15.766 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1715.219 E(kin)=800.411 temperature=998.228 | | Etotal =914.808 grad(E)=99.578 E(BOND)=321.274 E(ANGL)=414.594 | | E(IMPR)=110.445 E(VDW )=17.866 E(CDIH)=34.896 E(NOE )=15.732 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1732.775 E(kin)=791.719 temperature=987.388 | | Etotal =941.057 grad(E)=103.799 E(BOND)=303.367 E(ANGL)=449.440 | | E(IMPR)=123.261 E(VDW )=18.194 E(CDIH)=31.394 E(NOE )=15.400 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1704.598 E(kin)=801.274 temperature=999.305 | | Etotal =903.323 grad(E)=99.719 E(BOND)=286.406 E(ANGL)=431.119 | | E(IMPR)=120.351 E(VDW )=17.358 E(CDIH)=29.684 E(NOE )=18.406 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1712.714 E(kin)=833.029 temperature=1038.907 | | Etotal =879.685 grad(E)=97.325 E(BOND)=301.092 E(ANGL)=381.730 | | E(IMPR)=121.101 E(VDW )=18.939 E(CDIH)=36.068 E(NOE )=20.755 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1701.477 E(kin)=807.422 temperature=1006.973 | | Etotal =894.055 grad(E)=99.601 E(BOND)=275.446 E(ANGL)=463.117 | | E(IMPR)=95.790 E(VDW )=20.080 E(CDIH)=23.505 E(NOE )=16.116 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1741.398 E(kin)=792.075 temperature=987.832 | | Etotal =949.323 grad(E)=105.676 E(BOND)=321.807 E(ANGL)=424.972 | | E(IMPR)=127.474 E(VDW )=19.809 E(CDIH)=23.192 E(NOE )=32.070 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1740.340 E(kin)=834.176 temperature=1040.338 | | Etotal =906.164 grad(E)=103.646 E(BOND)=291.188 E(ANGL)=431.208 | | E(IMPR)=121.478 E(VDW )=21.057 E(CDIH)=25.970 E(NOE )=15.264 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1724.966 E(kin)=815.767 temperature=1017.379 | | Etotal =909.199 grad(E)=101.226 E(BOND)=331.305 E(ANGL)=373.301 | | E(IMPR)=136.883 E(VDW )=21.776 E(CDIH)=21.976 E(NOE )=23.958 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1732.606 E(kin)=793.739 temperature=989.908 | | Etotal =938.867 grad(E)=103.348 E(BOND)=316.319 E(ANGL)=440.890 | | E(IMPR)=108.951 E(VDW )=22.998 E(CDIH)=24.445 E(NOE )=25.264 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1742.880 E(kin)=806.120 temperature=1005.348 | | Etotal =936.760 grad(E)=104.635 E(BOND)=330.649 E(ANGL)=424.538 | | E(IMPR)=124.278 E(VDW )=22.276 E(CDIH)=25.879 E(NOE )=9.141 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1709.396 E(kin)=813.595 temperature=1014.670 | | Etotal =895.801 grad(E)=96.506 E(BOND)=322.881 E(ANGL)=397.652 | | E(IMPR)=98.478 E(VDW )=24.555 E(CDIH)=25.768 E(NOE )=26.467 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1738.446 E(kin)=799.329 temperature=996.879 | | Etotal =939.117 grad(E)=98.253 E(BOND)=318.991 E(ANGL)=459.067 | | E(IMPR)=92.755 E(VDW )=24.464 E(CDIH)=27.634 E(NOE )=16.205 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1733.892 E(kin)=751.274 temperature=936.947 | | Etotal =982.618 grad(E)=105.576 E(BOND)=380.194 E(ANGL)=406.794 | | E(IMPR)=124.623 E(VDW )=23.877 E(CDIH)=26.125 E(NOE )=21.005 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1727.006 E(kin)=837.912 temperature=1044.997 | | Etotal =889.094 grad(E)=97.748 E(BOND)=314.777 E(ANGL)=400.636 | | E(IMPR)=96.881 E(VDW )=22.521 E(CDIH)=28.325 E(NOE )=25.954 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1705.722 E(kin)=784.780 temperature=978.734 | | Etotal =920.942 grad(E)=100.583 E(BOND)=345.375 E(ANGL)=416.913 | | E(IMPR)=100.504 E(VDW )=22.586 E(CDIH)=20.875 E(NOE )=14.688 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1723.037 E(kin)=763.567 temperature=952.279 | | Etotal =959.470 grad(E)=101.719 E(BOND)=287.817 E(ANGL)=487.386 | | E(IMPR)=122.123 E(VDW )=20.845 E(CDIH)=25.284 E(NOE )=16.015 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1722.037 E(kin)=814.684 temperature=1016.029 | | Etotal =907.353 grad(E)=102.995 E(BOND)=294.919 E(ANGL)=397.197 | | E(IMPR)=147.309 E(VDW )=20.182 E(CDIH)=30.333 E(NOE )=17.413 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1724.333 E(kin)=809.624 temperature=1009.718 | | Etotal =914.709 grad(E)=104.340 E(BOND)=302.344 E(ANGL)=428.464 | | E(IMPR)=118.857 E(VDW )=19.847 E(CDIH)=24.029 E(NOE )=21.168 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1730.774 E(kin)=805.867 temperature=1005.033 | | Etotal =924.907 grad(E)=105.482 E(BOND)=311.283 E(ANGL)=429.795 | | E(IMPR)=118.411 E(VDW )=19.712 E(CDIH)=28.956 E(NOE )=16.749 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1724.099 E(kin)=749.940 temperature=935.283 | | Etotal =974.159 grad(E)=101.753 E(BOND)=355.986 E(ANGL)=417.698 | | E(IMPR)=124.722 E(VDW )=19.097 E(CDIH)=31.983 E(NOE )=24.673 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1725.624 E(kin)=791.768 temperature=987.449 | | Etotal =933.856 grad(E)=99.571 E(BOND)=339.083 E(ANGL)=405.885 | | E(IMPR)=122.150 E(VDW )=18.917 E(CDIH)=31.843 E(NOE )=15.978 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1716.350 E(kin)=766.395 temperature=955.805 | | Etotal =949.956 grad(E)=100.955 E(BOND)=309.990 E(ANGL)=434.944 | | E(IMPR)=135.946 E(VDW )=17.180 E(CDIH)=30.600 E(NOE )=21.296 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1721.329 E(kin)=819.830 temperature=1022.446 | | Etotal =901.499 grad(E)=100.490 E(BOND)=329.849 E(ANGL)=402.132 | | E(IMPR)=101.537 E(VDW )=17.571 E(CDIH)=25.987 E(NOE )=24.422 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1707.783 E(kin)=809.578 temperature=1009.661 | | Etotal =898.205 grad(E)=100.141 E(BOND)=344.522 E(ANGL)=389.579 | | E(IMPR)=101.862 E(VDW )=16.837 E(CDIH)=26.216 E(NOE )=19.189 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1707.675 E(kin)=801.027 temperature=998.996 | | Etotal =906.649 grad(E)=102.000 E(BOND)=334.846 E(ANGL)=413.426 | | E(IMPR)=98.567 E(VDW )=18.389 E(CDIH)=30.713 E(NOE )=10.709 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1720.838 E(kin)=811.340 temperature=1011.859 | | Etotal =909.498 grad(E)=99.274 E(BOND)=314.730 E(ANGL)=425.952 | | E(IMPR)=105.741 E(VDW )=18.142 E(CDIH)=28.839 E(NOE )=16.094 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1705.335 E(kin)=798.441 temperature=995.771 | | Etotal =906.895 grad(E)=96.853 E(BOND)=308.186 E(ANGL)=419.149 | | E(IMPR)=107.555 E(VDW )=18.049 E(CDIH)=33.022 E(NOE )=20.934 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1717.505 E(kin)=813.006 temperature=1013.936 | | Etotal =904.499 grad(E)=98.385 E(BOND)=326.025 E(ANGL)=422.689 | | E(IMPR)=93.826 E(VDW )=17.775 E(CDIH)=29.338 E(NOE )=14.845 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1709.000 E(kin)=819.293 temperature=1021.777 | | Etotal =889.707 grad(E)=99.988 E(BOND)=316.811 E(ANGL)=396.462 | | E(IMPR)=112.419 E(VDW )=17.972 E(CDIH)=34.993 E(NOE )=11.050 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1723.566 E(kin)=816.506 temperature=1018.302 | | Etotal =907.060 grad(E)=101.607 E(BOND)=275.019 E(ANGL)=428.210 | | E(IMPR)=133.919 E(VDW )=18.086 E(CDIH)=38.760 E(NOE )=13.067 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1736.227 E(kin)=793.050 temperature=989.048 | | Etotal =943.177 grad(E)=105.241 E(BOND)=291.831 E(ANGL)=457.336 | | E(IMPR)=124.480 E(VDW )=17.872 E(CDIH)=33.479 E(NOE )=18.178 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1716.901 E(kin)=777.854 temperature=970.096 | | Etotal =939.048 grad(E)=101.038 E(BOND)=331.469 E(ANGL)=418.050 | | E(IMPR)=128.045 E(VDW )=17.647 E(CDIH)=27.807 E(NOE )=16.030 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1705.836 E(kin)=757.653 temperature=944.903 | | Etotal =948.183 grad(E)=100.814 E(BOND)=332.684 E(ANGL)=429.653 | | E(IMPR)=126.223 E(VDW )=15.806 E(CDIH)=25.445 E(NOE )=18.372 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1691.235 E(kin)=809.845 temperature=1009.994 | | Etotal =881.390 grad(E)=98.722 E(BOND)=329.045 E(ANGL)=394.339 | | E(IMPR)=109.269 E(VDW )=16.313 E(CDIH)=17.917 E(NOE )=14.507 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1685.628 E(kin)=807.459 temperature=1007.019 | | Etotal =878.169 grad(E)=99.259 E(BOND)=318.280 E(ANGL)=387.369 | | E(IMPR)=118.070 E(VDW )=17.322 E(CDIH)=23.557 E(NOE )=13.572 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1701.405 E(kin)=785.013 temperature=979.025 | | Etotal =916.391 grad(E)=99.576 E(BOND)=289.228 E(ANGL)=420.592 | | E(IMPR)=139.654 E(VDW )=18.275 E(CDIH)=25.245 E(NOE )=23.396 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1700.327 E(kin)=757.776 temperature=945.056 | | Etotal =942.551 grad(E)=102.309 E(BOND)=314.273 E(ANGL)=432.243 | | E(IMPR)=138.255 E(VDW )=17.408 E(CDIH)=21.627 E(NOE )=18.744 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1721.005 E(kin)=831.521 temperature=1037.027 | | Etotal =889.484 grad(E)=102.082 E(BOND)=296.115 E(ANGL)=398.644 | | E(IMPR)=128.476 E(VDW )=17.167 E(CDIH)=28.123 E(NOE )=20.959 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1720.953 E(kin)=829.919 temperature=1035.029 | | Etotal =891.034 grad(E)=99.801 E(BOND)=286.963 E(ANGL)=417.311 | | E(IMPR)=122.956 E(VDW )=17.347 E(CDIH)=27.145 E(NOE )=19.313 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1725.975 E(kin)=791.223 temperature=986.769 | | Etotal =934.753 grad(E)=102.131 E(BOND)=284.132 E(ANGL)=466.949 | | E(IMPR)=115.177 E(VDW )=18.044 E(CDIH)=29.871 E(NOE )=20.579 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1717.657 E(kin)=822.469 temperature=1025.738 | | Etotal =895.188 grad(E)=99.200 E(BOND)=294.491 E(ANGL)=382.062 | | E(IMPR)=150.369 E(VDW )=17.312 E(CDIH)=26.658 E(NOE )=24.295 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1711.340 E(kin)=830.776 temperature=1036.098 | | Etotal =880.564 grad(E)=100.412 E(BOND)=268.406 E(ANGL)=392.995 | | E(IMPR)=157.931 E(VDW )=18.327 E(CDIH)=23.467 E(NOE )=19.438 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1713.201 E(kin)=792.190 temperature=987.975 | | Etotal =921.011 grad(E)=103.192 E(BOND)=280.673 E(ANGL)=449.107 | | E(IMPR)=116.734 E(VDW )=19.231 E(CDIH)=26.315 E(NOE )=28.952 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1691.225 E(kin)=776.660 temperature=968.608 | | Etotal =914.565 grad(E)=98.415 E(BOND)=284.463 E(ANGL)=459.302 | | E(IMPR)=102.870 E(VDW )=20.779 E(CDIH)=26.935 E(NOE )=20.215 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1718.258 E(kin)=750.347 temperature=935.791 | | Etotal =967.911 grad(E)=108.117 E(BOND)=317.595 E(ANGL)=459.222 | | E(IMPR)=129.056 E(VDW )=19.460 E(CDIH)=25.362 E(NOE )=17.215 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1722.470 E(kin)=819.819 temperature=1022.432 | | Etotal =902.651 grad(E)=101.027 E(BOND)=287.873 E(ANGL)=401.014 | | E(IMPR)=144.357 E(VDW )=18.360 E(CDIH)=29.393 E(NOE )=21.654 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1711.564 E(kin)=800.273 temperature=998.056 | | Etotal =911.291 grad(E)=103.038 E(BOND)=304.416 E(ANGL)=421.788 | | E(IMPR)=118.876 E(VDW )=16.604 E(CDIH)=27.782 E(NOE )=21.824 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1697.154 E(kin)=802.841 temperature=1001.259 | | Etotal =894.313 grad(E)=97.332 E(BOND)=322.799 E(ANGL)=400.897 | | E(IMPR)=110.537 E(VDW )=15.392 E(CDIH)=26.620 E(NOE )=18.067 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1705.231 E(kin)=769.118 temperature=959.202 | | Etotal =936.113 grad(E)=102.603 E(BOND)=346.633 E(ANGL)=399.090 | | E(IMPR)=130.487 E(VDW )=15.170 E(CDIH)=28.848 E(NOE )=15.884 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1723.151 E(kin)=754.218 temperature=940.619 | | Etotal =968.933 grad(E)=108.008 E(BOND)=365.486 E(ANGL)=433.401 | | E(IMPR)=114.791 E(VDW )=15.957 E(CDIH)=25.577 E(NOE )=13.721 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1682.860 E(kin)=806.511 temperature=1005.835 | | Etotal =876.350 grad(E)=98.092 E(BOND)=267.202 E(ANGL)=440.507 | | E(IMPR)=116.015 E(VDW )=15.469 E(CDIH)=27.988 E(NOE )=9.169 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1705.295 E(kin)=813.215 temperature=1014.197 | | Etotal =892.080 grad(E)=99.950 E(BOND)=313.392 E(ANGL)=384.196 | | E(IMPR)=132.023 E(VDW )=16.512 E(CDIH)=30.656 E(NOE )=15.300 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1715.376 E(kin)=785.570 temperature=979.719 | | Etotal =929.806 grad(E)=102.950 E(BOND)=359.099 E(ANGL)=381.508 | | E(IMPR)=125.047 E(VDW )=18.304 E(CDIH)=28.815 E(NOE )=17.033 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1725.721 E(kin)=794.731 temperature=991.144 | | Etotal =930.991 grad(E)=101.818 E(BOND)=311.364 E(ANGL)=438.314 | | E(IMPR)=116.348 E(VDW )=18.793 E(CDIH)=28.388 E(NOE )=17.784 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1697.472 E(kin)=808.405 temperature=1008.198 | | Etotal =889.068 grad(E)=98.554 E(BOND)=312.798 E(ANGL)=410.420 | | E(IMPR)=95.777 E(VDW )=18.065 E(CDIH)=24.188 E(NOE )=27.820 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1695.069 E(kin)=821.955 temperature=1025.096 | | Etotal =873.114 grad(E)=102.103 E(BOND)=302.764 E(ANGL)=407.517 | | E(IMPR)=109.166 E(VDW )=17.967 E(CDIH)=17.165 E(NOE )=18.535 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1714.690 E(kin)=775.600 temperature=967.285 | | Etotal =939.090 grad(E)=105.432 E(BOND)=323.623 E(ANGL)=450.966 | | E(IMPR)=98.387 E(VDW )=19.099 E(CDIH)=26.795 E(NOE )=20.220 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1705.467 E(kin)=802.459 temperature=1000.782 | | Etotal =903.008 grad(E)=100.178 E(BOND)=300.292 E(ANGL)=426.120 | | E(IMPR)=111.364 E(VDW )=17.199 E(CDIH)=24.235 E(NOE )=23.798 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1693.797 E(kin)=798.486 temperature=995.827 | | Etotal =895.311 grad(E)=95.698 E(BOND)=326.941 E(ANGL)=420.245 | | E(IMPR)=92.449 E(VDW )=15.966 E(CDIH)=24.070 E(NOE )=15.640 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1711.254 E(kin)=826.420 temperature=1030.666 | | Etotal =884.834 grad(E)=101.154 E(BOND)=327.402 E(ANGL)=375.945 | | E(IMPR)=124.770 E(VDW )=14.876 E(CDIH)=27.867 E(NOE )=13.974 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1720.385 E(kin)=798.306 temperature=995.604 | | Etotal =922.078 grad(E)=103.814 E(BOND)=288.056 E(ANGL)=405.560 | | E(IMPR)=164.210 E(VDW )=14.784 E(CDIH)=33.487 E(NOE )=15.982 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1707.121 E(kin)=814.738 temperature=1016.096 | | Etotal =892.383 grad(E)=97.762 E(BOND)=331.123 E(ANGL)=406.476 | | E(IMPR)=92.505 E(VDW )=14.714 E(CDIH)=28.963 E(NOE )=18.602 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1697.756 E(kin)=837.666 temperature=1044.690 | | Etotal =860.090 grad(E)=97.449 E(BOND)=266.330 E(ANGL)=421.283 | | E(IMPR)=105.941 E(VDW )=14.364 E(CDIH)=28.571 E(NOE )=23.603 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1708.122 E(kin)=756.856 temperature=943.909 | | Etotal =951.266 grad(E)=102.118 E(BOND)=312.361 E(ANGL)=450.253 | | E(IMPR)=126.499 E(VDW )=12.294 E(CDIH)=24.349 E(NOE )=25.510 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1696.501 E(kin)=798.065 temperature=995.302 | | Etotal =898.436 grad(E)=99.556 E(BOND)=310.654 E(ANGL)=375.358 | | E(IMPR)=143.317 E(VDW )=13.473 E(CDIH)=28.753 E(NOE )=26.881 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1719.844 E(kin)=810.659 temperature=1011.010 | | Etotal =909.185 grad(E)=98.265 E(BOND)=317.835 E(ANGL)=425.409 | | E(IMPR)=99.008 E(VDW )=14.237 E(CDIH)=32.692 E(NOE )=20.004 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1702.563 E(kin)=827.046 temperature=1031.446 | | Etotal =875.517 grad(E)=98.512 E(BOND)=319.526 E(ANGL)=378.467 | | E(IMPR)=105.750 E(VDW )=13.616 E(CDIH)=32.100 E(NOE )=26.058 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1729.400 E(kin)=776.323 temperature=968.187 | | Etotal =953.076 grad(E)=104.104 E(BOND)=349.465 E(ANGL)=407.353 | | E(IMPR)=126.285 E(VDW )=14.864 E(CDIH)=38.616 E(NOE )=16.495 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1739.136 E(kin)=761.498 temperature=949.698 | | Etotal =977.638 grad(E)=104.806 E(BOND)=309.580 E(ANGL)=489.612 | | E(IMPR)=113.616 E(VDW )=15.057 E(CDIH)=36.405 E(NOE )=13.368 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1705.661 E(kin)=794.505 temperature=990.862 | | Etotal =911.156 grad(E)=98.548 E(BOND)=356.893 E(ANGL)=390.593 | | E(IMPR)=102.787 E(VDW )=13.946 E(CDIH)=31.359 E(NOE )=15.579 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1735.568 E(kin)=797.850 temperature=995.035 | | Etotal =937.718 grad(E)=106.260 E(BOND)=317.017 E(ANGL)=427.898 | | E(IMPR)=132.116 E(VDW )=12.631 E(CDIH)=31.623 E(NOE )=16.432 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2871.391 E(kin)=816.251 temperature=1017.983 | | Etotal =2055.140 grad(E)=128.153 E(BOND)=296.014 E(ANGL)=410.010 | | E(IMPR)=132.403 E(VDW )=7.287 E(CDIH)=1190.663 E(NOE )=18.764 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1548.837 E(kin)=747.944 temperature=932.794 | | Etotal =800.893 grad(E)=82.746 E(BOND)=211.026 E(ANGL)=358.563 | | E(IMPR)=83.933 E(VDW )=16.807 E(CDIH)=47.215 E(NOE )=83.349 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981889 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1554.714 E(kin)=747.944 temperature=932.794 | | Etotal =806.770 grad(E)=82.748 E(BOND)=211.026 E(ANGL)=358.563 | | E(IMPR)=83.933 E(VDW )=22.683 E(CDIH)=47.215 E(NOE )=83.349 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1438.617 E(kin)=742.651 temperature=926.193 | | Etotal =695.966 grad(E)=76.263 E(BOND)=194.081 E(ANGL)=317.883 | | E(IMPR)=87.947 E(VDW )=12.081 E(CDIH)=46.265 E(NOE )=37.709 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02910 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1442.617 E(kin)=742.651 temperature=926.193 | | Etotal =699.967 grad(E)=76.265 E(BOND)=194.081 E(ANGL)=317.883 | | E(IMPR)=87.947 E(VDW )=16.081 E(CDIH)=46.265 E(NOE )=37.709 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1429.861 E(kin)=636.751 temperature=794.121 | | Etotal =793.110 grad(E)=79.540 E(BOND)=232.357 E(ANGL)=357.875 | | E(IMPR)=84.227 E(VDW )=28.493 E(CDIH)=38.827 E(NOE )=51.330 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.934260 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1439.752 E(kin)=636.751 temperature=794.121 | | Etotal =803.001 grad(E)=79.545 E(BOND)=232.357 E(ANGL)=357.875 | | E(IMPR)=84.227 E(VDW )=38.385 E(CDIH)=38.827 E(NOE )=51.330 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1386.471 E(kin)=605.971 temperature=755.733 | | Etotal =780.501 grad(E)=83.278 E(BOND)=242.568 E(ANGL)=349.686 | | E(IMPR)=71.546 E(VDW )=24.830 E(CDIH)=25.316 E(NOE )=66.556 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.944666 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1394.821 E(kin)=605.971 temperature=755.733 | | Etotal =788.850 grad(E)=83.279 E(BOND)=242.568 E(ANGL)=349.686 | | E(IMPR)=71.546 E(VDW )=33.179 E(CDIH)=25.316 E(NOE )=66.556 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1317.277 E(kin)=634.832 temperature=791.728 | | Etotal =682.445 grad(E)=75.201 E(BOND)=184.738 E(ANGL)=290.045 | | E(IMPR)=70.318 E(VDW )=18.260 E(CDIH)=6.520 E(NOE )=112.564 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05564 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1322.804 E(kin)=634.832 temperature=791.728 | | Etotal =687.972 grad(E)=75.206 E(BOND)=184.738 E(ANGL)=290.045 | | E(IMPR)=70.318 E(VDW )=23.787 E(CDIH)=6.520 E(NOE )=112.564 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1208.570 E(kin)=534.005 temperature=665.981 | | Etotal =674.566 grad(E)=78.105 E(BOND)=166.869 E(ANGL)=324.851 | | E(IMPR)=66.667 E(VDW )=23.154 E(CDIH)=45.757 E(NOE )=47.268 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.951402 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1215.326 E(kin)=534.005 temperature=665.981 | | Etotal =681.321 grad(E)=78.106 E(BOND)=166.869 E(ANGL)=324.851 | | E(IMPR)=66.667 E(VDW )=29.910 E(CDIH)=45.757 E(NOE )=47.268 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1174.006 E(kin)=517.084 temperature=644.878 | | Etotal =656.923 grad(E)=74.392 E(BOND)=176.764 E(ANGL)=287.972 | | E(IMPR)=64.415 E(VDW )=48.458 E(CDIH)=39.682 E(NOE )=39.633 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992120 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1190.156 E(kin)=517.084 temperature=644.878 | | Etotal =673.072 grad(E)=74.385 E(BOND)=176.764 E(ANGL)=287.972 | | E(IMPR)=64.415 E(VDW )=64.607 E(CDIH)=39.682 E(NOE )=39.633 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1071.183 E(kin)=463.328 temperature=577.837 | | Etotal =607.856 grad(E)=76.178 E(BOND)=168.419 E(ANGL)=266.572 | | E(IMPR)=62.375 E(VDW )=39.619 E(CDIH)=41.306 E(NOE )=29.563 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963061 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1082.727 E(kin)=463.328 temperature=577.837 | | Etotal =619.399 grad(E)=76.202 E(BOND)=168.419 E(ANGL)=266.572 | | E(IMPR)=62.375 E(VDW )=51.163 E(CDIH)=41.306 E(NOE )=29.563 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=995.138 E(kin)=432.655 temperature=539.584 | | Etotal =562.483 grad(E)=74.098 E(BOND)=133.480 E(ANGL)=256.810 | | E(IMPR)=68.103 E(VDW )=17.481 E(CDIH)=17.213 E(NOE )=69.394 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981061 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=998.436 E(kin)=432.655 temperature=539.584 | | Etotal =565.781 grad(E)=74.098 E(BOND)=133.480 E(ANGL)=256.810 | | E(IMPR)=68.103 E(VDW )=20.780 E(CDIH)=17.213 E(NOE )=69.394 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=921.956 E(kin)=408.613 temperature=509.600 | | Etotal =513.343 grad(E)=67.736 E(BOND)=130.133 E(ANGL)=238.348 | | E(IMPR)=45.280 E(VDW )=34.303 E(CDIH)=23.939 E(NOE )=41.341 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01920 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=929.785 E(kin)=408.613 temperature=509.600 | | Etotal =521.172 grad(E)=67.748 E(BOND)=130.133 E(ANGL)=238.348 | | E(IMPR)=45.280 E(VDW )=42.132 E(CDIH)=23.939 E(NOE )=41.341 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=834.676 E(kin)=376.959 temperature=470.122 | | Etotal =457.717 grad(E)=61.386 E(BOND)=119.217 E(ANGL)=186.497 | | E(IMPR)=51.280 E(VDW )=23.496 E(CDIH)=19.522 E(NOE )=57.704 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04472 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=839.149 E(kin)=376.959 temperature=470.122 | | Etotal =462.190 grad(E)=61.375 E(BOND)=119.217 E(ANGL)=186.497 | | E(IMPR)=51.280 E(VDW )=27.968 E(CDIH)=19.522 E(NOE )=57.704 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=742.162 E(kin)=319.951 temperature=399.025 | | Etotal =422.211 grad(E)=61.655 E(BOND)=101.035 E(ANGL)=182.289 | | E(IMPR)=48.696 E(VDW )=21.534 E(CDIH)=15.987 E(NOE )=52.670 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997562 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=746.074 E(kin)=319.951 temperature=399.025 | | Etotal =426.123 grad(E)=61.659 E(BOND)=101.035 E(ANGL)=182.289 | | E(IMPR)=48.696 E(VDW )=25.446 E(CDIH)=15.987 E(NOE )=52.670 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=679.038 E(kin)=274.197 temperature=341.963 | | Etotal =404.841 grad(E)=60.988 E(BOND)=95.922 E(ANGL)=160.336 | | E(IMPR)=53.587 E(VDW )=18.313 E(CDIH)=18.002 E(NOE )=58.680 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977038 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=680.758 E(kin)=274.197 temperature=341.963 | | Etotal =406.561 grad(E)=61.013 E(BOND)=95.922 E(ANGL)=160.336 | | E(IMPR)=53.587 E(VDW )=20.033 E(CDIH)=18.002 E(NOE )=58.680 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=599.980 E(kin)=244.664 temperature=305.131 | | Etotal =355.316 grad(E)=58.369 E(BOND)=87.990 E(ANGL)=139.176 | | E(IMPR)=35.730 E(VDW )=19.256 E(CDIH)=16.491 E(NOE )=56.673 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01710 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=601.384 E(kin)=244.664 temperature=305.131 | | Etotal =356.720 grad(E)=58.389 E(BOND)=87.990 E(ANGL)=139.176 | | E(IMPR)=35.730 E(VDW )=20.661 E(CDIH)=16.491 E(NOE )=56.673 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=525.081 E(kin)=193.946 temperature=241.878 | | Etotal =331.136 grad(E)=53.062 E(BOND)=81.523 E(ANGL)=122.615 | | E(IMPR)=31.945 E(VDW )=16.712 E(CDIH)=12.545 E(NOE )=65.794 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967513 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=526.005 E(kin)=193.946 temperature=241.878 | | Etotal =332.059 grad(E)=53.034 E(BOND)=81.523 E(ANGL)=122.615 | | E(IMPR)=31.945 E(VDW )=17.635 E(CDIH)=12.545 E(NOE )=65.794 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=435.446 E(kin)=167.842 temperature=209.323 | | Etotal =267.604 grad(E)=47.996 E(BOND)=61.260 E(ANGL)=93.624 | | E(IMPR)=25.791 E(VDW )=11.927 E(CDIH)=15.113 E(NOE )=59.889 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04662 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=435.523 E(kin)=167.842 temperature=209.323 | | Etotal =267.681 grad(E)=48.026 E(BOND)=61.260 E(ANGL)=93.624 | | E(IMPR)=25.791 E(VDW )=12.004 E(CDIH)=15.113 E(NOE )=59.889 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=348.053 E(kin)=118.110 temperature=147.301 | | Etotal =229.943 grad(E)=41.848 E(BOND)=48.348 E(ANGL)=84.547 | | E(IMPR)=18.504 E(VDW )=5.203 E(CDIH)=10.279 E(NOE )=63.062 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982004 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.804 E(kin)=118.110 temperature=147.301 | | Etotal =228.693 grad(E)=41.853 E(BOND)=48.348 E(ANGL)=84.547 | | E(IMPR)=18.504 E(VDW )=3.953 E(CDIH)=10.279 E(NOE )=63.062 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.733 E(kin)=74.565 temperature=92.993 | | Etotal =188.168 grad(E)=36.104 E(BOND)=34.185 E(ANGL)=65.279 | | E(IMPR)=13.488 E(VDW )=1.973 E(CDIH)=12.722 E(NOE )=60.521 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.929934 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =128.247 grad(E)=2.977 E(BOND)=5.529 E(ANGL)=21.414 | | E(IMPR)=3.516 E(VDW )=24.218 E(CDIH)=11.614 E(NOE )=61.956 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =122.720 grad(E)=2.818 E(BOND)=4.670 E(ANGL)=20.543 | | E(IMPR)=3.184 E(VDW )=21.271 E(CDIH)=10.576 E(NOE )=62.476 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0001 ----------------------- | Etotal =120.336 grad(E)=1.560 E(BOND)=3.903 E(ANGL)=19.801 | | E(IMPR)=2.939 E(VDW )=20.358 E(CDIH)=10.096 E(NOE )=63.239 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =118.721 grad(E)=1.579 E(BOND)=3.915 E(ANGL)=19.457 | | E(IMPR)=2.972 E(VDW )=19.368 E(CDIH)=10.236 E(NOE )=62.773 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =117.371 grad(E)=1.257 E(BOND)=4.074 E(ANGL)=19.389 | | E(IMPR)=3.055 E(VDW )=18.400 E(CDIH)=10.592 E(NOE )=61.862 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =116.102 grad(E)=1.019 E(BOND)=4.272 E(ANGL)=19.369 | | E(IMPR)=3.017 E(VDW )=17.346 E(CDIH)=10.372 E(NOE )=61.728 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =115.274 grad(E)=0.967 E(BOND)=4.128 E(ANGL)=18.774 | | E(IMPR)=2.974 E(VDW )=16.553 E(CDIH)=10.425 E(NOE )=62.420 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =114.435 grad(E)=0.802 E(BOND)=4.033 E(ANGL)=18.614 | | E(IMPR)=3.146 E(VDW )=16.153 E(CDIH)=10.447 E(NOE )=62.041 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =113.788 grad(E)=0.822 E(BOND)=4.071 E(ANGL)=18.311 | | E(IMPR)=2.976 E(VDW )=16.236 E(CDIH)=10.555 E(NOE )=61.639 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =113.245 grad(E)=0.930 E(BOND)=4.063 E(ANGL)=18.258 | | E(IMPR)=3.006 E(VDW )=15.773 E(CDIH)=10.642 E(NOE )=61.504 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0001 ----------------------- | Etotal =112.849 grad(E)=0.552 E(BOND)=4.038 E(ANGL)=18.251 | | E(IMPR)=2.934 E(VDW )=15.234 E(CDIH)=10.514 E(NOE )=61.878 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =112.563 grad(E)=0.403 E(BOND)=3.921 E(ANGL)=18.117 | | E(IMPR)=2.941 E(VDW )=15.299 E(CDIH)=10.484 E(NOE )=61.800 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =112.261 grad(E)=0.709 E(BOND)=3.788 E(ANGL)=17.912 | | E(IMPR)=2.858 E(VDW )=15.218 E(CDIH)=10.848 E(NOE )=61.637 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =111.975 grad(E)=0.847 E(BOND)=3.774 E(ANGL)=17.796 | | E(IMPR)=2.991 E(VDW )=15.036 E(CDIH)=10.864 E(NOE )=61.514 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =111.711 grad(E)=0.542 E(BOND)=3.869 E(ANGL)=17.629 | | E(IMPR)=2.908 E(VDW )=14.932 E(CDIH)=10.772 E(NOE )=61.602 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =111.481 grad(E)=0.574 E(BOND)=3.823 E(ANGL)=17.831 | | E(IMPR)=2.948 E(VDW )=15.012 E(CDIH)=10.471 E(NOE )=61.396 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =111.276 grad(E)=0.458 E(BOND)=3.854 E(ANGL)=17.554 | | E(IMPR)=2.888 E(VDW )=15.204 E(CDIH)=10.422 E(NOE )=61.354 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =111.100 grad(E)=0.436 E(BOND)=3.745 E(ANGL)=17.568 | | E(IMPR)=2.912 E(VDW )=15.070 E(CDIH)=10.410 E(NOE )=61.394 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =110.961 grad(E)=0.537 E(BOND)=3.783 E(ANGL)=17.627 | | E(IMPR)=2.931 E(VDW )=14.811 E(CDIH)=10.461 E(NOE )=61.349 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =110.763 grad(E)=0.316 E(BOND)=3.862 E(ANGL)=17.703 | | E(IMPR)=2.964 E(VDW )=14.485 E(CDIH)=10.496 E(NOE )=61.251 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =110.626 grad(E)=0.426 E(BOND)=3.866 E(ANGL)=17.860 | | E(IMPR)=2.949 E(VDW )=14.360 E(CDIH)=10.624 E(NOE )=60.967 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.396 grad(E)=0.588 E(BOND)=3.802 E(ANGL)=17.944 | | E(IMPR)=3.009 E(VDW )=14.125 E(CDIH)=10.851 E(NOE )=60.664 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.151 grad(E)=0.553 E(BOND)=3.763 E(ANGL)=18.180 | | E(IMPR)=3.001 E(VDW )=13.970 E(CDIH)=11.031 E(NOE )=60.205 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =109.896 grad(E)=0.444 E(BOND)=3.804 E(ANGL)=18.284 | | E(IMPR)=3.058 E(VDW )=13.847 E(CDIH)=10.820 E(NOE )=60.082 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =109.745 grad(E)=0.414 E(BOND)=3.783 E(ANGL)=18.112 | | E(IMPR)=3.055 E(VDW )=13.828 E(CDIH)=10.868 E(NOE )=60.098 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =109.536 grad(E)=0.680 E(BOND)=3.793 E(ANGL)=17.958 | | E(IMPR)=3.116 E(VDW )=13.719 E(CDIH)=10.894 E(NOE )=60.055 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =109.329 grad(E)=0.485 E(BOND)=3.811 E(ANGL)=17.812 | | E(IMPR)=3.109 E(VDW )=13.767 E(CDIH)=10.862 E(NOE )=59.968 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =108.962 grad(E)=0.776 E(BOND)=3.785 E(ANGL)=17.812 | | E(IMPR)=3.035 E(VDW )=13.695 E(CDIH)=10.696 E(NOE )=59.939 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =108.612 grad(E)=0.625 E(BOND)=3.708 E(ANGL)=17.826 | | E(IMPR)=3.017 E(VDW )=13.661 E(CDIH)=10.833 E(NOE )=59.567 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =108.400 grad(E)=0.275 E(BOND)=3.636 E(ANGL)=17.707 | | E(IMPR)=2.982 E(VDW )=13.837 E(CDIH)=11.013 E(NOE )=59.225 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =108.267 grad(E)=0.401 E(BOND)=3.583 E(ANGL)=17.781 | | E(IMPR)=3.022 E(VDW )=13.820 E(CDIH)=11.034 E(NOE )=59.027 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =108.144 grad(E)=0.255 E(BOND)=3.563 E(ANGL)=17.758 | | E(IMPR)=3.052 E(VDW )=13.830 E(CDIH)=11.007 E(NOE )=58.935 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =108.073 grad(E)=0.255 E(BOND)=3.537 E(ANGL)=17.799 | | E(IMPR)=3.081 E(VDW )=13.841 E(CDIH)=11.058 E(NOE )=58.757 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =108.012 grad(E)=0.210 E(BOND)=3.546 E(ANGL)=17.854 | | E(IMPR)=3.085 E(VDW )=13.945 E(CDIH)=11.197 E(NOE )=58.385 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =107.959 grad(E)=0.254 E(BOND)=3.505 E(ANGL)=17.820 | | E(IMPR)=3.080 E(VDW )=14.078 E(CDIH)=11.144 E(NOE )=58.333 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =107.882 grad(E)=0.210 E(BOND)=3.494 E(ANGL)=17.799 | | E(IMPR)=3.068 E(VDW )=14.114 E(CDIH)=11.083 E(NOE )=58.324 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0001 ----------------------- | Etotal =107.816 grad(E)=0.256 E(BOND)=3.539 E(ANGL)=17.739 | | E(IMPR)=3.085 E(VDW )=14.146 E(CDIH)=11.020 E(NOE )=58.287 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =107.770 grad(E)=0.228 E(BOND)=3.471 E(ANGL)=17.659 | | E(IMPR)=3.097 E(VDW )=14.218 E(CDIH)=11.005 E(NOE )=58.320 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =107.724 grad(E)=0.211 E(BOND)=3.387 E(ANGL)=17.739 | | E(IMPR)=3.094 E(VDW )=14.241 E(CDIH)=10.992 E(NOE )=58.271 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =107.672 grad(E)=0.284 E(BOND)=3.386 E(ANGL)=17.814 | | E(IMPR)=3.119 E(VDW )=14.296 E(CDIH)=10.951 E(NOE )=58.106 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.107 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.107 E(NOE)= 42.843 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.849640E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.322 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.743 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.169 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.593 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.737 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.73675 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.352807E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.486 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.485598 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.378 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.378439 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_86.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_86.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 87.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 596427459. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.12799 -0.16369 0.16135 ang. mom. [amu A/ps] : 1668.23559 76851.95763 -69122.65245 kin. ener. [Kcal/mol] : 2.22493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1592.672 E(kin)=813.143 temperature=1014.107 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1986.854 E(kin)=802.690 temperature=1001.071 | | Etotal =1184.163 grad(E)=59.090 E(BOND)=196.140 E(ANGL)=429.467 | | E(IMPR)=70.801 E(VDW )=11.390 E(CDIH)=158.974 E(NOE )=317.392 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1940.487 E(kin)=812.713 temperature=1013.571 | | Etotal =1127.774 grad(E)=59.531 E(BOND)=213.920 E(ANGL)=405.748 | | E(IMPR)=82.012 E(VDW )=15.234 E(CDIH)=136.585 E(NOE )=274.274 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1847.332 E(kin)=839.748 temperature=1047.287 | | Etotal =1007.584 grad(E)=54.083 E(BOND)=195.906 E(ANGL)=425.875 | | E(IMPR)=83.053 E(VDW )=18.952 E(CDIH)=102.752 E(NOE )=181.045 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1757.827 E(kin)=792.833 temperature=988.777 | | Etotal =964.995 grad(E)=56.007 E(BOND)=197.584 E(ANGL)=338.270 | | E(IMPR)=115.267 E(VDW )=22.543 E(CDIH)=101.962 E(NOE )=189.369 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1761.368 E(kin)=811.678 temperature=1012.280 | | Etotal =949.689 grad(E)=53.783 E(BOND)=199.806 E(ANGL)=349.824 | | E(IMPR)=92.845 E(VDW )=21.497 E(CDIH)=110.399 E(NOE )=175.319 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1676.413 E(kin)=862.018 temperature=1075.061 | | Etotal =814.396 grad(E)=52.104 E(BOND)=176.188 E(ANGL)=326.669 | | E(IMPR)=65.998 E(VDW )=18.988 E(CDIH)=95.339 E(NOE )=131.215 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1678.907 E(kin)=791.208 temperature=986.751 | | Etotal =887.699 grad(E)=53.532 E(BOND)=183.230 E(ANGL)=355.238 | | E(IMPR)=79.271 E(VDW )=20.882 E(CDIH)=85.117 E(NOE )=163.961 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1701.800 E(kin)=789.908 temperature=985.130 | | Etotal =911.891 grad(E)=53.796 E(BOND)=200.563 E(ANGL)=359.216 | | E(IMPR)=102.538 E(VDW )=23.583 E(CDIH)=67.868 E(NOE )=158.123 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1707.127 E(kin)=786.574 temperature=980.972 | | Etotal =920.553 grad(E)=55.376 E(BOND)=200.558 E(ANGL)=408.640 | | E(IMPR)=64.749 E(VDW )=26.332 E(CDIH)=62.952 E(NOE )=157.323 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1689.557 E(kin)=764.943 temperature=953.995 | | Etotal =924.614 grad(E)=55.705 E(BOND)=202.024 E(ANGL)=370.086 | | E(IMPR)=97.909 E(VDW )=27.219 E(CDIH)=74.624 E(NOE )=152.750 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1706.868 E(kin)=826.931 temperature=1031.303 | | Etotal =879.937 grad(E)=51.810 E(BOND)=183.230 E(ANGL)=352.183 | | E(IMPR)=107.714 E(VDW )=29.957 E(CDIH)=80.857 E(NOE )=125.996 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1716.506 E(kin)=802.922 temperature=1001.360 | | Etotal =913.585 grad(E)=54.581 E(BOND)=200.671 E(ANGL)=386.556 | | E(IMPR)=91.677 E(VDW )=29.799 E(CDIH)=61.974 E(NOE )=142.908 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1742.071 E(kin)=795.540 temperature=992.154 | | Etotal =946.530 grad(E)=54.457 E(BOND)=213.827 E(ANGL)=386.202 | | E(IMPR)=100.214 E(VDW )=32.364 E(CDIH)=54.693 E(NOE )=159.230 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1721.001 E(kin)=810.342 temperature=1010.614 | | Etotal =910.658 grad(E)=53.074 E(BOND)=172.976 E(ANGL)=372.099 | | E(IMPR)=88.789 E(VDW )=32.650 E(CDIH)=87.693 E(NOE )=156.450 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1727.368 E(kin)=759.552 temperature=947.271 | | Etotal =967.816 grad(E)=56.436 E(BOND)=194.095 E(ANGL)=424.930 | | E(IMPR)=94.569 E(VDW )=30.645 E(CDIH)=85.915 E(NOE )=137.662 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1686.395 E(kin)=786.336 temperature=980.675 | | Etotal =900.058 grad(E)=53.548 E(BOND)=209.554 E(ANGL)=378.207 | | E(IMPR)=80.169 E(VDW )=28.349 E(CDIH)=70.067 E(NOE )=133.712 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1735.539 E(kin)=767.405 temperature=957.065 | | Etotal =968.134 grad(E)=55.908 E(BOND)=189.711 E(ANGL)=411.986 | | E(IMPR)=108.377 E(VDW )=28.106 E(CDIH)=79.325 E(NOE )=150.629 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1690.823 E(kin)=803.813 temperature=1002.471 | | Etotal =887.010 grad(E)=54.724 E(BOND)=192.652 E(ANGL)=355.597 | | E(IMPR)=96.112 E(VDW )=23.700 E(CDIH)=66.984 E(NOE )=151.965 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1683.438 E(kin)=792.051 temperature=987.802 | | Etotal =891.387 grad(E)=52.485 E(BOND)=197.198 E(ANGL)=396.338 | | E(IMPR)=73.925 E(VDW )=24.777 E(CDIH)=76.805 E(NOE )=122.344 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1717.134 E(kin)=831.793 temperature=1037.366 | | Etotal =885.341 grad(E)=53.281 E(BOND)=193.416 E(ANGL)=366.702 | | E(IMPR)=78.872 E(VDW )=27.620 E(CDIH)=79.771 E(NOE )=138.958 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1680.834 E(kin)=796.668 temperature=993.561 | | Etotal =884.166 grad(E)=52.810 E(BOND)=175.970 E(ANGL)=364.060 | | E(IMPR)=83.724 E(VDW )=26.359 E(CDIH)=86.907 E(NOE )=147.146 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1685.169 E(kin)=803.957 temperature=1002.651 | | Etotal =881.212 grad(E)=52.425 E(BOND)=188.913 E(ANGL)=394.722 | | E(IMPR)=90.543 E(VDW )=24.127 E(CDIH)=86.053 E(NOE )=96.854 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1720.567 E(kin)=771.344 temperature=961.978 | | Etotal =949.223 grad(E)=57.109 E(BOND)=210.052 E(ANGL)=463.408 | | E(IMPR)=82.626 E(VDW )=23.417 E(CDIH)=82.079 E(NOE )=87.642 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1625.177 E(kin)=812.415 temperature=1013.199 | | Etotal =812.762 grad(E)=53.109 E(BOND)=185.340 E(ANGL)=361.825 | | E(IMPR)=128.666 E(VDW )=20.603 E(CDIH)=88.429 E(NOE )=27.898 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1673.145 E(kin)=816.210 temperature=1017.932 | | Etotal =856.936 grad(E)=54.158 E(BOND)=211.438 E(ANGL)=386.254 | | E(IMPR)=107.125 E(VDW )=20.718 E(CDIH)=100.167 E(NOE )=31.234 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1685.572 E(kin)=831.153 temperature=1036.568 | | Etotal =854.419 grad(E)=55.136 E(BOND)=195.935 E(ANGL)=398.589 | | E(IMPR)=112.602 E(VDW )=21.323 E(CDIH)=84.268 E(NOE )=41.702 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1609.473 E(kin)=803.525 temperature=1002.112 | | Etotal =805.947 grad(E)=53.869 E(BOND)=168.362 E(ANGL)=373.062 | | E(IMPR)=106.929 E(VDW )=21.978 E(CDIH)=69.287 E(NOE )=66.330 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1579.642 E(kin)=793.935 temperature=990.152 | | Etotal =785.707 grad(E)=53.935 E(BOND)=184.565 E(ANGL)=356.898 | | E(IMPR)=93.626 E(VDW )=24.913 E(CDIH)=67.190 E(NOE )=58.514 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1603.077 E(kin)=788.990 temperature=983.985 | | Etotal =814.087 grad(E)=55.179 E(BOND)=221.370 E(ANGL)=337.839 | | E(IMPR)=84.690 E(VDW )=28.659 E(CDIH)=76.376 E(NOE )=65.154 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1610.273 E(kin)=794.655 temperature=991.050 | | Etotal =815.618 grad(E)=55.817 E(BOND)=194.312 E(ANGL)=352.219 | | E(IMPR)=108.672 E(VDW )=30.460 E(CDIH)=58.134 E(NOE )=71.821 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1608.725 E(kin)=803.399 temperature=1001.955 | | Etotal =805.327 grad(E)=52.158 E(BOND)=180.986 E(ANGL)=322.329 | | E(IMPR)=108.742 E(VDW )=31.022 E(CDIH)=61.880 E(NOE )=100.367 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1662.159 E(kin)=790.679 temperature=986.091 | | Etotal =871.480 grad(E)=57.518 E(BOND)=234.726 E(ANGL)=371.243 | | E(IMPR)=87.800 E(VDW )=32.513 E(CDIH)=61.432 E(NOE )=83.767 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1645.826 E(kin)=818.448 temperature=1020.723 | | Etotal =827.377 grad(E)=53.452 E(BOND)=193.683 E(ANGL)=369.370 | | E(IMPR)=94.638 E(VDW )=29.824 E(CDIH)=58.904 E(NOE )=80.959 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1613.430 E(kin)=810.973 temperature=1011.401 | | Etotal =802.457 grad(E)=58.159 E(BOND)=241.950 E(ANGL)=303.363 | | E(IMPR)=89.800 E(VDW )=33.210 E(CDIH)=71.075 E(NOE )=63.058 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1628.917 E(kin)=779.463 temperature=972.103 | | Etotal =849.454 grad(E)=57.370 E(BOND)=213.595 E(ANGL)=382.795 | | E(IMPR)=87.793 E(VDW )=35.393 E(CDIH)=61.263 E(NOE )=68.615 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1601.012 E(kin)=793.473 temperature=989.576 | | Etotal =807.539 grad(E)=57.618 E(BOND)=222.776 E(ANGL)=382.319 | | E(IMPR)=74.623 E(VDW )=36.513 E(CDIH)=55.973 E(NOE )=35.335 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1595.605 E(kin)=804.260 temperature=1003.029 | | Etotal =791.345 grad(E)=56.777 E(BOND)=230.288 E(ANGL)=339.775 | | E(IMPR)=87.276 E(VDW )=36.622 E(CDIH)=70.223 E(NOE )=27.161 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1598.311 E(kin)=802.699 temperature=1001.082 | | Etotal =795.611 grad(E)=55.998 E(BOND)=214.166 E(ANGL)=343.920 | | E(IMPR)=104.469 E(VDW )=39.426 E(CDIH)=59.326 E(NOE )=34.304 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1647.461 E(kin)=805.516 temperature=1004.595 | | Etotal =841.945 grad(E)=58.094 E(BOND)=229.458 E(ANGL)=368.512 | | E(IMPR)=118.079 E(VDW )=40.656 E(CDIH)=53.398 E(NOE )=31.843 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1595.291 E(kin)=792.163 temperature=987.942 | | Etotal =803.128 grad(E)=56.614 E(BOND)=211.512 E(ANGL)=376.910 | | E(IMPR)=86.025 E(VDW )=39.573 E(CDIH)=65.132 E(NOE )=23.976 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1579.018 E(kin)=781.981 temperature=975.244 | | Etotal =797.037 grad(E)=58.095 E(BOND)=219.668 E(ANGL)=381.499 | | E(IMPR)=80.232 E(VDW )=35.987 E(CDIH)=56.839 E(NOE )=22.812 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1626.837 E(kin)=773.922 temperature=965.193 | | Etotal =852.915 grad(E)=57.589 E(BOND)=225.947 E(ANGL)=404.887 | | E(IMPR)=105.114 E(VDW )=34.384 E(CDIH)=58.017 E(NOE )=24.566 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1606.091 E(kin)=808.664 temperature=1008.521 | | Etotal =797.427 grad(E)=59.958 E(BOND)=219.077 E(ANGL)=385.030 | | E(IMPR)=83.435 E(VDW )=34.206 E(CDIH)=63.430 E(NOE )=12.249 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1549.740 E(kin)=821.101 temperature=1024.032 | | Etotal =728.638 grad(E)=55.898 E(BOND)=189.816 E(ANGL)=350.611 | | E(IMPR)=76.679 E(VDW )=38.206 E(CDIH)=48.183 E(NOE )=25.144 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1538.413 E(kin)=793.464 temperature=989.564 | | Etotal =744.950 grad(E)=55.089 E(BOND)=179.508 E(ANGL)=353.381 | | E(IMPR)=90.899 E(VDW )=43.921 E(CDIH)=54.281 E(NOE )=22.958 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1599.179 E(kin)=827.799 temperature=1032.386 | | Etotal =771.380 grad(E)=58.518 E(BOND)=221.218 E(ANGL)=343.497 | | E(IMPR)=73.514 E(VDW )=47.816 E(CDIH)=66.344 E(NOE )=18.992 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1601.369 E(kin)=836.353 temperature=1043.053 | | Etotal =765.016 grad(E)=58.774 E(BOND)=209.507 E(ANGL)=349.772 | | E(IMPR)=75.587 E(VDW )=47.565 E(CDIH)=65.626 E(NOE )=16.958 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1602.772 E(kin)=734.119 temperature=915.552 | | Etotal =868.654 grad(E)=59.550 E(BOND)=223.987 E(ANGL)=413.813 | | E(IMPR)=99.583 E(VDW )=49.257 E(CDIH)=65.840 E(NOE )=16.175 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1667.685 E(kin)=775.263 temperature=966.865 | | Etotal =892.422 grad(E)=61.741 E(BOND)=248.227 E(ANGL)=371.306 | | E(IMPR)=117.114 E(VDW )=53.509 E(CDIH)=69.210 E(NOE )=33.056 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1665.024 E(kin)=790.834 temperature=986.284 | | Etotal =874.191 grad(E)=62.027 E(BOND)=264.645 E(ANGL)=358.801 | | E(IMPR)=101.615 E(VDW )=56.443 E(CDIH)=68.896 E(NOE )=23.790 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1623.551 E(kin)=780.656 temperature=973.591 | | Etotal =842.895 grad(E)=61.025 E(BOND)=228.749 E(ANGL)=397.962 | | E(IMPR)=77.274 E(VDW )=59.877 E(CDIH)=62.632 E(NOE )=16.401 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1649.182 E(kin)=824.988 temperature=1028.879 | | Etotal =824.194 grad(E)=60.647 E(BOND)=229.102 E(ANGL)=363.286 | | E(IMPR)=101.557 E(VDW )=56.071 E(CDIH)=48.275 E(NOE )=25.904 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1590.145 E(kin)=780.308 temperature=973.157 | | Etotal =809.837 grad(E)=59.186 E(BOND)=211.562 E(ANGL)=377.112 | | E(IMPR)=90.335 E(VDW )=49.571 E(CDIH)=46.469 E(NOE )=34.787 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1609.374 E(kin)=804.841 temperature=1003.753 | | Etotal =804.534 grad(E)=58.738 E(BOND)=215.506 E(ANGL)=381.916 | | E(IMPR)=81.061 E(VDW )=41.343 E(CDIH)=48.560 E(NOE )=36.148 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1615.434 E(kin)=801.955 temperature=1000.154 | | Etotal =813.480 grad(E)=58.900 E(BOND)=204.419 E(ANGL)=405.421 | | E(IMPR)=83.993 E(VDW )=35.939 E(CDIH)=50.892 E(NOE )=32.816 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1617.111 E(kin)=794.592 temperature=990.971 | | Etotal =822.519 grad(E)=60.138 E(BOND)=226.576 E(ANGL)=403.360 | | E(IMPR)=85.001 E(VDW )=33.695 E(CDIH)=47.095 E(NOE )=26.791 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1633.399 E(kin)=815.492 temperature=1017.036 | | Etotal =817.907 grad(E)=58.350 E(BOND)=215.985 E(ANGL)=416.375 | | E(IMPR)=80.700 E(VDW )=29.369 E(CDIH)=54.551 E(NOE )=20.926 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1578.259 E(kin)=772.694 temperature=963.661 | | Etotal =805.566 grad(E)=58.485 E(BOND)=236.107 E(ANGL)=366.643 | | E(IMPR)=88.901 E(VDW )=25.458 E(CDIH)=62.171 E(NOE )=26.286 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1611.303 E(kin)=754.106 temperature=940.479 | | Etotal =857.197 grad(E)=58.877 E(BOND)=237.330 E(ANGL)=402.965 | | E(IMPR)=84.592 E(VDW )=22.325 E(CDIH)=69.904 E(NOE )=40.081 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1596.696 E(kin)=808.749 temperature=1008.627 | | Etotal =787.947 grad(E)=59.358 E(BOND)=204.443 E(ANGL)=384.115 | | E(IMPR)=88.194 E(VDW )=20.030 E(CDIH)=61.963 E(NOE )=29.201 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1590.002 E(kin)=800.774 temperature=998.681 | | Etotal =789.228 grad(E)=58.536 E(BOND)=232.418 E(ANGL)=371.147 | | E(IMPR)=96.756 E(VDW )=17.901 E(CDIH)=54.433 E(NOE )=16.572 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1618.730 E(kin)=805.238 temperature=1004.248 | | Etotal =813.492 grad(E)=57.424 E(BOND)=206.360 E(ANGL)=417.596 | | E(IMPR)=75.508 E(VDW )=17.935 E(CDIH)=56.791 E(NOE )=39.303 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1568.794 E(kin)=790.410 temperature=985.756 | | Etotal =778.384 grad(E)=59.540 E(BOND)=228.062 E(ANGL)=353.015 | | E(IMPR)=90.168 E(VDW )=16.518 E(CDIH)=51.338 E(NOE )=39.284 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1531.581 E(kin)=796.306 temperature=993.109 | | Etotal =735.275 grad(E)=58.145 E(BOND)=189.785 E(ANGL)=389.461 | | E(IMPR)=75.413 E(VDW )=16.751 E(CDIH)=41.034 E(NOE )=22.832 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1514.425 E(kin)=880.113 temperature=1097.628 | | Etotal =634.312 grad(E)=55.398 E(BOND)=199.547 E(ANGL)=307.152 | | E(IMPR)=50.175 E(VDW )=17.192 E(CDIH)=40.719 E(NOE )=19.526 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1526.701 E(kin)=788.629 temperature=983.535 | | Etotal =738.072 grad(E)=56.471 E(BOND)=210.150 E(ANGL)=366.257 | | E(IMPR)=79.505 E(VDW )=17.757 E(CDIH)=46.631 E(NOE )=17.772 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1534.627 E(kin)=811.652 temperature=1012.247 | | Etotal =722.975 grad(E)=57.098 E(BOND)=205.216 E(ANGL)=357.696 | | E(IMPR)=86.818 E(VDW )=20.011 E(CDIH)=40.278 E(NOE )=12.957 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1539.966 E(kin)=794.078 temperature=990.330 | | Etotal =745.888 grad(E)=59.004 E(BOND)=244.688 E(ANGL)=345.424 | | E(IMPR)=90.209 E(VDW )=21.769 E(CDIH)=32.648 E(NOE )=11.150 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1550.366 E(kin)=838.499 temperature=1045.730 | | Etotal =711.867 grad(E)=58.343 E(BOND)=208.474 E(ANGL)=355.906 | | E(IMPR)=57.348 E(VDW )=24.264 E(CDIH)=41.043 E(NOE )=24.830 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1597.265 E(kin)=780.870 temperature=973.858 | | Etotal =816.395 grad(E)=60.730 E(BOND)=262.668 E(ANGL)=380.578 | | E(IMPR)=74.599 E(VDW )=27.752 E(CDIH)=47.299 E(NOE )=23.498 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1565.049 E(kin)=831.793 temperature=1037.366 | | Etotal =733.256 grad(E)=57.257 E(BOND)=187.419 E(ANGL)=368.233 | | E(IMPR)=87.143 E(VDW )=26.987 E(CDIH)=36.095 E(NOE )=27.379 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1572.881 E(kin)=806.574 temperature=1005.915 | | Etotal =766.306 grad(E)=60.257 E(BOND)=225.905 E(ANGL)=396.670 | | E(IMPR)=65.195 E(VDW )=27.803 E(CDIH)=42.813 E(NOE )=7.920 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1548.359 E(kin)=795.195 temperature=991.723 | | Etotal =753.164 grad(E)=60.824 E(BOND)=236.526 E(ANGL)=357.352 | | E(IMPR)=83.675 E(VDW )=25.780 E(CDIH)=28.615 E(NOE )=21.216 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1542.018 E(kin)=782.287 temperature=975.625 | | Etotal =759.731 grad(E)=58.701 E(BOND)=210.872 E(ANGL)=383.953 | | E(IMPR)=79.275 E(VDW )=21.058 E(CDIH)=36.416 E(NOE )=28.156 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1582.721 E(kin)=803.218 temperature=1001.729 | | Etotal =779.503 grad(E)=61.965 E(BOND)=245.949 E(ANGL)=368.431 | | E(IMPR)=89.839 E(VDW )=20.098 E(CDIH)=27.401 E(NOE )=27.785 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1564.717 E(kin)=777.157 temperature=969.227 | | Etotal =787.560 grad(E)=59.758 E(BOND)=242.995 E(ANGL)=377.993 | | E(IMPR)=96.931 E(VDW )=21.890 E(CDIH)=30.020 E(NOE )=17.732 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1578.469 E(kin)=805.119 temperature=1004.100 | | Etotal =773.350 grad(E)=60.023 E(BOND)=228.581 E(ANGL)=363.286 | | E(IMPR)=92.803 E(VDW )=22.815 E(CDIH)=41.414 E(NOE )=24.451 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1559.542 E(kin)=779.837 temperature=972.570 | | Etotal =779.704 grad(E)=60.802 E(BOND)=229.966 E(ANGL)=367.012 | | E(IMPR)=78.071 E(VDW )=22.141 E(CDIH)=49.984 E(NOE )=32.531 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1548.415 E(kin)=789.392 temperature=984.487 | | Etotal =759.022 grad(E)=60.458 E(BOND)=228.885 E(ANGL)=374.684 | | E(IMPR)=71.522 E(VDW )=21.865 E(CDIH)=42.493 E(NOE )=19.574 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1541.629 E(kin)=775.506 temperature=967.168 | | Etotal =766.123 grad(E)=60.691 E(BOND)=241.215 E(ANGL)=380.750 | | E(IMPR)=80.324 E(VDW )=18.301 E(CDIH)=25.081 E(NOE )=20.452 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1540.264 E(kin)=769.587 temperature=959.787 | | Etotal =770.676 grad(E)=63.043 E(BOND)=234.902 E(ANGL)=367.531 | | E(IMPR)=91.463 E(VDW )=16.773 E(CDIH)=38.227 E(NOE )=21.780 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1551.172 E(kin)=779.699 temperature=972.398 | | Etotal =771.473 grad(E)=61.352 E(BOND)=220.651 E(ANGL)=373.440 | | E(IMPR)=100.488 E(VDW )=17.378 E(CDIH)=43.570 E(NOE )=15.947 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1549.504 E(kin)=809.548 temperature=1009.624 | | Etotal =739.955 grad(E)=59.591 E(BOND)=217.780 E(ANGL)=365.783 | | E(IMPR)=80.980 E(VDW )=18.500 E(CDIH)=43.448 E(NOE )=13.464 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1571.743 E(kin)=797.199 temperature=994.222 | | Etotal =774.545 grad(E)=61.732 E(BOND)=250.949 E(ANGL)=360.555 | | E(IMPR)=92.444 E(VDW )=16.769 E(CDIH)=41.593 E(NOE )=12.235 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1547.867 E(kin)=822.712 temperature=1026.041 | | Etotal =725.155 grad(E)=61.205 E(BOND)=227.518 E(ANGL)=338.522 | | E(IMPR)=75.945 E(VDW )=17.784 E(CDIH)=57.165 E(NOE )=8.220 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1565.422 E(kin)=807.244 temperature=1006.750 | | Etotal =758.178 grad(E)=61.102 E(BOND)=219.300 E(ANGL)=346.563 | | E(IMPR)=81.354 E(VDW )=16.158 E(CDIH)=76.029 E(NOE )=18.773 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1624.376 E(kin)=782.911 temperature=976.403 | | Etotal =841.465 grad(E)=61.859 E(BOND)=265.429 E(ANGL)=406.467 | | E(IMPR)=61.257 E(VDW )=15.694 E(CDIH)=72.182 E(NOE )=20.436 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1589.597 E(kin)=806.825 temperature=1006.228 | | Etotal =782.771 grad(E)=60.629 E(BOND)=250.754 E(ANGL)=352.916 | | E(IMPR)=86.008 E(VDW )=19.592 E(CDIH)=64.587 E(NOE )=8.914 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1588.542 E(kin)=819.133 temperature=1021.578 | | Etotal =769.408 grad(E)=61.345 E(BOND)=226.047 E(ANGL)=350.990 | | E(IMPR)=85.632 E(VDW )=19.273 E(CDIH)=65.128 E(NOE )=22.338 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1563.612 E(kin)=785.279 temperature=979.356 | | Etotal =778.334 grad(E)=62.758 E(BOND)=256.532 E(ANGL)=367.320 | | E(IMPR)=60.536 E(VDW )=17.952 E(CDIH)=56.916 E(NOE )=19.078 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1601.831 E(kin)=764.800 temperature=953.817 | | Etotal =837.031 grad(E)=64.450 E(BOND)=263.737 E(ANGL)=407.249 | | E(IMPR)=95.378 E(VDW )=19.430 E(CDIH)=43.412 E(NOE )=7.824 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1568.126 E(kin)=797.748 temperature=994.907 | | Etotal =770.378 grad(E)=61.754 E(BOND)=264.199 E(ANGL)=317.142 | | E(IMPR)=97.272 E(VDW )=18.697 E(CDIH)=47.194 E(NOE )=25.875 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1556.137 E(kin)=805.100 temperature=1004.077 | | Etotal =751.037 grad(E)=62.650 E(BOND)=259.035 E(ANGL)=342.987 | | E(IMPR)=76.913 E(VDW )=16.448 E(CDIH)=43.160 E(NOE )=12.493 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1555.927 E(kin)=802.407 temperature=1000.718 | | Etotal =753.520 grad(E)=62.974 E(BOND)=238.980 E(ANGL)=360.983 | | E(IMPR)=82.588 E(VDW )=18.068 E(CDIH)=35.480 E(NOE )=17.420 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1527.548 E(kin)=810.302 temperature=1010.564 | | Etotal =717.246 grad(E)=61.699 E(BOND)=236.351 E(ANGL)=342.840 | | E(IMPR)=69.129 E(VDW )=17.023 E(CDIH)=42.528 E(NOE )=9.374 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1565.248 E(kin)=805.262 temperature=1004.278 | | Etotal =759.986 grad(E)=62.559 E(BOND)=235.643 E(ANGL)=358.306 | | E(IMPR)=73.356 E(VDW )=17.776 E(CDIH)=49.798 E(NOE )=25.108 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1546.378 E(kin)=820.416 temperature=1023.177 | | Etotal =725.962 grad(E)=61.601 E(BOND)=231.436 E(ANGL)=331.682 | | E(IMPR)=90.080 E(VDW )=17.667 E(CDIH)=40.788 E(NOE )=14.310 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1527.420 E(kin)=804.340 temperature=1003.128 | | Etotal =723.080 grad(E)=61.444 E(BOND)=229.906 E(ANGL)=361.418 | | E(IMPR)=61.035 E(VDW )=18.148 E(CDIH)=37.159 E(NOE )=15.414 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1547.291 E(kin)=808.318 temperature=1008.090 | | Etotal =738.973 grad(E)=62.641 E(BOND)=251.360 E(ANGL)=356.632 | | E(IMPR)=54.863 E(VDW )=18.804 E(CDIH)=40.920 E(NOE )=16.394 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1549.651 E(kin)=801.907 temperature=1000.095 | | Etotal =747.743 grad(E)=65.209 E(BOND)=271.121 E(ANGL)=339.435 | | E(IMPR)=59.959 E(VDW )=18.322 E(CDIH)=40.234 E(NOE )=18.672 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1544.983 E(kin)=800.173 temperature=997.931 | | Etotal =744.811 grad(E)=62.143 E(BOND)=246.630 E(ANGL)=354.407 | | E(IMPR)=80.849 E(VDW )=17.440 E(CDIH)=36.922 E(NOE )=8.562 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1558.602 E(kin)=796.246 temperature=993.034 | | Etotal =762.356 grad(E)=64.611 E(BOND)=227.842 E(ANGL)=375.957 | | E(IMPR)=88.894 E(VDW )=18.760 E(CDIH)=37.435 E(NOE )=13.467 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1576.561 E(kin)=848.666 temperature=1058.409 | | Etotal =727.896 grad(E)=61.932 E(BOND)=216.495 E(ANGL)=366.764 | | E(IMPR)=72.588 E(VDW )=18.423 E(CDIH)=42.235 E(NOE )=11.390 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1542.142 E(kin)=784.142 temperature=977.939 | | Etotal =758.000 grad(E)=64.189 E(BOND)=271.368 E(ANGL)=336.233 | | E(IMPR)=83.969 E(VDW )=18.302 E(CDIH)=35.371 E(NOE )=12.757 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1546.570 E(kin)=830.201 temperature=1035.381 | | Etotal =716.369 grad(E)=63.147 E(BOND)=225.586 E(ANGL)=349.539 | | E(IMPR)=73.583 E(VDW )=18.289 E(CDIH)=34.571 E(NOE )=14.801 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1576.947 E(kin)=803.438 temperature=1002.003 | | Etotal =773.510 grad(E)=62.645 E(BOND)=266.209 E(ANGL)=314.798 | | E(IMPR)=106.648 E(VDW )=18.237 E(CDIH)=40.807 E(NOE )=26.811 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1565.522 E(kin)=779.206 temperature=971.782 | | Etotal =786.316 grad(E)=66.846 E(BOND)=278.809 E(ANGL)=348.005 | | E(IMPR)=80.064 E(VDW )=18.675 E(CDIH)=41.982 E(NOE )=18.780 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1572.953 E(kin)=760.245 temperature=948.136 | | Etotal =812.707 grad(E)=65.950 E(BOND)=258.330 E(ANGL)=392.128 | | E(IMPR)=73.241 E(VDW )=19.108 E(CDIH)=43.218 E(NOE )=26.683 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1592.827 E(kin)=810.185 temperature=1010.418 | | Etotal =782.642 grad(E)=63.064 E(BOND)=252.612 E(ANGL)=350.880 | | E(IMPR)=64.817 E(VDW )=20.595 E(CDIH)=60.321 E(NOE )=33.416 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1593.329 E(kin)=805.080 temperature=1004.051 | | Etotal =788.249 grad(E)=65.627 E(BOND)=262.806 E(ANGL)=347.857 | | E(IMPR)=78.647 E(VDW )=21.197 E(CDIH)=54.006 E(NOE )=23.738 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1611.775 E(kin)=786.068 temperature=980.340 | | Etotal =825.707 grad(E)=67.249 E(BOND)=256.515 E(ANGL)=405.416 | | E(IMPR)=86.009 E(VDW )=18.684 E(CDIH)=43.502 E(NOE )=15.581 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1601.075 E(kin)=797.600 temperature=994.722 | | Etotal =803.475 grad(E)=64.942 E(BOND)=250.168 E(ANGL)=364.833 | | E(IMPR)=109.287 E(VDW )=15.936 E(CDIH)=41.166 E(NOE )=22.086 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1614.569 E(kin)=833.251 temperature=1039.185 | | Etotal =781.317 grad(E)=65.026 E(BOND)=260.822 E(ANGL)=346.666 | | E(IMPR)=76.975 E(VDW )=16.585 E(CDIH)=46.985 E(NOE )=33.284 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1616.026 E(kin)=779.875 temperature=972.616 | | Etotal =836.151 grad(E)=65.307 E(BOND)=251.405 E(ANGL)=409.342 | | E(IMPR)=76.713 E(VDW )=15.678 E(CDIH)=55.129 E(NOE )=27.884 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1602.193 E(kin)=795.003 temperature=991.484 | | Etotal =807.190 grad(E)=64.772 E(BOND)=269.222 E(ANGL)=383.006 | | E(IMPR)=78.473 E(VDW )=16.679 E(CDIH)=43.901 E(NOE )=15.909 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1578.258 E(kin)=835.343 temperature=1041.793 | | Etotal =742.915 grad(E)=62.976 E(BOND)=269.125 E(ANGL)=325.382 | | E(IMPR)=63.796 E(VDW )=15.598 E(CDIH)=52.776 E(NOE )=16.238 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1582.410 E(kin)=779.828 temperature=972.558 | | Etotal =802.582 grad(E)=64.872 E(BOND)=278.375 E(ANGL)=348.113 | | E(IMPR)=77.688 E(VDW )=16.785 E(CDIH)=59.019 E(NOE )=22.603 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1588.751 E(kin)=794.054 temperature=990.300 | | Etotal =794.697 grad(E)=63.530 E(BOND)=310.543 E(ANGL)=306.605 | | E(IMPR)=70.541 E(VDW )=17.075 E(CDIH)=53.182 E(NOE )=36.751 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1585.369 E(kin)=817.608 temperature=1019.675 | | Etotal =767.762 grad(E)=62.732 E(BOND)=275.929 E(ANGL)=336.110 | | E(IMPR)=70.007 E(VDW )=16.841 E(CDIH)=46.657 E(NOE )=22.218 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1572.658 E(kin)=816.708 temperature=1018.553 | | Etotal =755.950 grad(E)=64.975 E(BOND)=238.588 E(ANGL)=373.588 | | E(IMPR)=55.943 E(VDW )=16.461 E(CDIH)=45.460 E(NOE )=25.910 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1562.448 E(kin)=815.971 temperature=1017.634 | | Etotal =746.477 grad(E)=61.690 E(BOND)=263.590 E(ANGL)=322.688 | | E(IMPR)=86.344 E(VDW )=16.564 E(CDIH)=41.918 E(NOE )=15.374 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1566.959 E(kin)=816.175 temperature=1017.888 | | Etotal =750.785 grad(E)=64.598 E(BOND)=248.532 E(ANGL)=358.901 | | E(IMPR)=74.660 E(VDW )=17.090 E(CDIH)=36.448 E(NOE )=15.154 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1554.757 E(kin)=808.667 temperature=1008.525 | | Etotal =746.090 grad(E)=61.182 E(BOND)=237.358 E(ANGL)=366.855 | | E(IMPR)=68.616 E(VDW )=19.115 E(CDIH)=34.357 E(NOE )=19.790 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1577.951 E(kin)=813.592 temperature=1014.667 | | Etotal =764.359 grad(E)=61.421 E(BOND)=232.994 E(ANGL)=382.464 | | E(IMPR)=69.675 E(VDW )=18.053 E(CDIH)=30.736 E(NOE )=30.436 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1551.348 E(kin)=820.441 temperature=1023.208 | | Etotal =730.908 grad(E)=57.237 E(BOND)=211.203 E(ANGL)=387.215 | | E(IMPR)=65.039 E(VDW )=18.420 E(CDIH)=34.973 E(NOE )=14.057 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1599.465 E(kin)=832.208 temperature=1037.883 | | Etotal =767.258 grad(E)=60.384 E(BOND)=228.875 E(ANGL)=363.020 | | E(IMPR)=75.701 E(VDW )=19.209 E(CDIH)=45.740 E(NOE )=34.713 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1569.479 E(kin)=811.193 temperature=1011.675 | | Etotal =758.286 grad(E)=62.100 E(BOND)=248.329 E(ANGL)=359.794 | | E(IMPR)=75.694 E(VDW )=19.024 E(CDIH)=36.849 E(NOE )=18.596 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1593.707 E(kin)=785.339 temperature=979.431 | | Etotal =808.368 grad(E)=64.758 E(BOND)=266.130 E(ANGL)=380.523 | | E(IMPR)=90.421 E(VDW )=17.185 E(CDIH)=40.740 E(NOE )=13.369 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1615.687 E(kin)=855.901 temperature=1067.433 | | Etotal =759.786 grad(E)=62.029 E(BOND)=229.067 E(ANGL)=382.465 | | E(IMPR)=64.085 E(VDW )=15.797 E(CDIH)=45.319 E(NOE )=23.054 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1596.125 E(kin)=775.862 temperature=967.612 | | Etotal =820.264 grad(E)=65.162 E(BOND)=234.409 E(ANGL)=430.444 | | E(IMPR)=76.979 E(VDW )=14.745 E(CDIH)=46.899 E(NOE )=16.788 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1589.619 E(kin)=845.148 temperature=1054.022 | | Etotal =744.471 grad(E)=60.314 E(BOND)=250.462 E(ANGL)=348.611 | | E(IMPR)=61.625 E(VDW )=15.011 E(CDIH)=55.200 E(NOE )=13.563 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1605.345 E(kin)=797.764 temperature=994.927 | | Etotal =807.582 grad(E)=64.516 E(BOND)=293.145 E(ANGL)=341.982 | | E(IMPR)=77.726 E(VDW )=14.624 E(CDIH)=58.731 E(NOE )=21.373 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1614.336 E(kin)=777.952 temperature=970.218 | | Etotal =836.384 grad(E)=65.469 E(BOND)=253.496 E(ANGL)=399.735 | | E(IMPR)=92.907 E(VDW )=15.474 E(CDIH)=57.848 E(NOE )=16.923 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1618.832 E(kin)=801.232 temperature=999.252 | | Etotal =817.600 grad(E)=63.621 E(BOND)=256.088 E(ANGL)=367.220 | | E(IMPR)=73.873 E(VDW )=15.778 E(CDIH)=81.352 E(NOE )=23.290 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1646.742 E(kin)=822.045 temperature=1025.210 | | Etotal =824.696 grad(E)=62.226 E(BOND)=264.545 E(ANGL)=359.556 | | E(IMPR)=79.217 E(VDW )=14.975 E(CDIH)=89.005 E(NOE )=17.399 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1622.370 E(kin)=788.424 temperature=983.279 | | Etotal =833.946 grad(E)=64.610 E(BOND)=269.164 E(ANGL)=393.984 | | E(IMPR)=71.412 E(VDW )=15.865 E(CDIH)=70.120 E(NOE )=13.401 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1634.966 E(kin)=763.940 temperature=952.744 | | Etotal =871.026 grad(E)=67.258 E(BOND)=279.042 E(ANGL)=390.179 | | E(IMPR)=90.265 E(VDW )=15.403 E(CDIH)=74.983 E(NOE )=21.154 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1643.738 E(kin)=761.508 temperature=949.711 | | Etotal =882.229 grad(E)=66.778 E(BOND)=304.426 E(ANGL)=392.081 | | E(IMPR)=95.505 E(VDW )=14.315 E(CDIH)=62.299 E(NOE )=13.603 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1641.862 E(kin)=832.904 temperature=1038.751 | | Etotal =808.958 grad(E)=66.696 E(BOND)=275.067 E(ANGL)=359.816 | | E(IMPR)=80.018 E(VDW )=16.044 E(CDIH)=57.479 E(NOE )=20.534 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1593.646 E(kin)=809.502 temperature=1009.566 | | Etotal =784.144 grad(E)=61.959 E(BOND)=249.036 E(ANGL)=371.585 | | E(IMPR)=78.200 E(VDW )=14.220 E(CDIH)=52.847 E(NOE )=18.257 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1598.064 E(kin)=810.188 temperature=1010.422 | | Etotal =787.875 grad(E)=63.274 E(BOND)=260.886 E(ANGL)=349.596 | | E(IMPR)=98.952 E(VDW )=15.297 E(CDIH)=48.637 E(NOE )=14.507 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1596.554 E(kin)=837.536 temperature=1044.528 | | Etotal =759.018 grad(E)=65.345 E(BOND)=249.467 E(ANGL)=347.135 | | E(IMPR)=77.425 E(VDW )=17.041 E(CDIH)=48.750 E(NOE )=19.200 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1601.557 E(kin)=789.450 temperature=984.559 | | Etotal =812.106 grad(E)=68.040 E(BOND)=322.026 E(ANGL)=320.974 | | E(IMPR)=80.345 E(VDW )=17.006 E(CDIH)=55.495 E(NOE )=16.261 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1590.779 E(kin)=774.309 temperature=965.676 | | Etotal =816.470 grad(E)=65.935 E(BOND)=265.452 E(ANGL)=359.177 | | E(IMPR)=104.595 E(VDW )=16.770 E(CDIH)=52.436 E(NOE )=18.040 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1608.704 E(kin)=786.549 temperature=980.940 | | Etotal =822.156 grad(E)=67.898 E(BOND)=287.092 E(ANGL)=362.961 | | E(IMPR)=81.517 E(VDW )=17.149 E(CDIH)=43.891 E(NOE )=29.545 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1553.109 E(kin)=779.728 temperature=972.434 | | Etotal =773.380 grad(E)=64.644 E(BOND)=220.820 E(ANGL)=388.108 | | E(IMPR)=76.878 E(VDW )=17.217 E(CDIH)=49.188 E(NOE )=21.169 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1555.953 E(kin)=828.768 temperature=1033.594 | | Etotal =727.185 grad(E)=62.265 E(BOND)=251.357 E(ANGL)=331.557 | | E(IMPR)=76.837 E(VDW )=16.419 E(CDIH)=37.411 E(NOE )=13.604 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1560.758 E(kin)=788.676 temperature=983.593 | | Etotal =772.082 grad(E)=66.429 E(BOND)=265.570 E(ANGL)=361.955 | | E(IMPR)=77.865 E(VDW )=17.199 E(CDIH)=34.140 E(NOE )=15.353 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1570.752 E(kin)=822.725 temperature=1026.057 | | Etotal =748.027 grad(E)=62.590 E(BOND)=220.493 E(ANGL)=372.197 | | E(IMPR)=76.910 E(VDW )=17.359 E(CDIH)=39.733 E(NOE )=21.336 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1595.222 E(kin)=799.756 temperature=997.411 | | Etotal =795.466 grad(E)=66.832 E(BOND)=248.194 E(ANGL)=391.422 | | E(IMPR)=86.078 E(VDW )=18.143 E(CDIH)=43.092 E(NOE )=8.537 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1555.896 E(kin)=779.499 temperature=972.149 | | Etotal =776.396 grad(E)=66.942 E(BOND)=235.243 E(ANGL)=388.950 | | E(IMPR)=76.631 E(VDW )=17.549 E(CDIH)=41.764 E(NOE )=16.259 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1592.568 E(kin)=780.674 temperature=973.614 | | Etotal =811.894 grad(E)=65.432 E(BOND)=270.264 E(ANGL)=379.266 | | E(IMPR)=72.231 E(VDW )=16.680 E(CDIH)=38.449 E(NOE )=35.004 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1593.978 E(kin)=832.247 temperature=1037.932 | | Etotal =761.731 grad(E)=62.879 E(BOND)=261.075 E(ANGL)=342.262 | | E(IMPR)=71.171 E(VDW )=17.000 E(CDIH)=45.330 E(NOE )=24.894 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1566.819 E(kin)=787.536 temperature=982.171 | | Etotal =779.283 grad(E)=68.033 E(BOND)=282.040 E(ANGL)=350.503 | | E(IMPR)=77.467 E(VDW )=18.340 E(CDIH)=39.671 E(NOE )=11.261 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1557.303 E(kin)=797.582 temperature=994.700 | | Etotal =759.721 grad(E)=66.273 E(BOND)=259.753 E(ANGL)=337.762 | | E(IMPR)=90.859 E(VDW )=18.461 E(CDIH)=39.215 E(NOE )=13.670 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1576.087 E(kin)=811.454 temperature=1012.000 | | Etotal =764.633 grad(E)=63.346 E(BOND)=257.369 E(ANGL)=352.534 | | E(IMPR)=73.105 E(VDW )=18.482 E(CDIH)=48.034 E(NOE )=15.109 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1579.791 E(kin)=818.815 temperature=1021.180 | | Etotal =760.977 grad(E)=64.145 E(BOND)=265.185 E(ANGL)=333.241 | | E(IMPR)=71.578 E(VDW )=20.754 E(CDIH)=48.663 E(NOE )=21.555 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1581.356 E(kin)=812.207 temperature=1012.939 | | Etotal =769.149 grad(E)=64.664 E(BOND)=257.295 E(ANGL)=340.719 | | E(IMPR)=75.496 E(VDW )=19.191 E(CDIH)=54.812 E(NOE )=21.636 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1581.430 E(kin)=826.090 temperature=1030.254 | | Etotal =755.340 grad(E)=63.018 E(BOND)=278.054 E(ANGL)=322.809 | | E(IMPR)=69.862 E(VDW )=21.772 E(CDIH)=47.227 E(NOE )=15.616 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1590.283 E(kin)=761.793 temperature=950.066 | | Etotal =828.491 grad(E)=67.909 E(BOND)=278.262 E(ANGL)=370.093 | | E(IMPR)=86.506 E(VDW )=23.156 E(CDIH)=38.346 E(NOE )=32.128 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1582.833 E(kin)=837.951 temperature=1045.046 | | Etotal =744.882 grad(E)=61.740 E(BOND)=242.442 E(ANGL)=341.702 | | E(IMPR)=75.710 E(VDW )=26.327 E(CDIH)=33.319 E(NOE )=25.382 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1613.666 E(kin)=800.783 temperature=998.692 | | Etotal =812.883 grad(E)=65.684 E(BOND)=243.019 E(ANGL)=382.214 | | E(IMPR)=100.541 E(VDW )=26.088 E(CDIH)=27.213 E(NOE )=33.808 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1623.916 E(kin)=788.238 temperature=983.047 | | Etotal =835.678 grad(E)=67.880 E(BOND)=293.406 E(ANGL)=376.444 | | E(IMPR)=80.788 E(VDW )=25.899 E(CDIH)=36.114 E(NOE )=23.027 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1578.379 E(kin)=819.008 temperature=1021.422 | | Etotal =759.371 grad(E)=63.059 E(BOND)=264.550 E(ANGL)=337.161 | | E(IMPR)=77.498 E(VDW )=27.890 E(CDIH)=31.540 E(NOE )=20.732 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1572.461 E(kin)=799.675 temperature=997.311 | | Etotal =772.786 grad(E)=62.936 E(BOND)=235.050 E(ANGL)=393.160 | | E(IMPR)=67.921 E(VDW )=29.154 E(CDIH)=34.917 E(NOE )=12.584 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1588.557 E(kin)=792.901 temperature=988.862 | | Etotal =795.656 grad(E)=66.744 E(BOND)=305.180 E(ANGL)=331.498 | | E(IMPR)=72.868 E(VDW )=28.942 E(CDIH)=42.173 E(NOE )=14.994 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1589.182 E(kin)=764.485 temperature=953.423 | | Etotal =824.697 grad(E)=68.254 E(BOND)=268.192 E(ANGL)=378.358 | | E(IMPR)=82.875 E(VDW )=28.999 E(CDIH)=52.555 E(NOE )=13.719 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1632.222 E(kin)=748.267 temperature=933.197 | | Etotal =883.955 grad(E)=69.152 E(BOND)=284.605 E(ANGL)=413.396 | | E(IMPR)=76.144 E(VDW )=28.841 E(CDIH)=59.352 E(NOE )=21.617 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1642.403 E(kin)=779.057 temperature=971.597 | | Etotal =863.346 grad(E)=68.798 E(BOND)=294.144 E(ANGL)=387.179 | | E(IMPR)=91.899 E(VDW )=27.129 E(CDIH)=49.148 E(NOE )=13.846 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1610.112 E(kin)=748.716 temperature=933.758 | | Etotal =861.395 grad(E)=71.040 E(BOND)=273.410 E(ANGL)=419.427 | | E(IMPR)=86.407 E(VDW )=24.892 E(CDIH)=43.026 E(NOE )=14.233 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1577.091 E(kin)=783.290 temperature=976.876 | | Etotal =793.801 grad(E)=65.035 E(BOND)=253.640 E(ANGL)=373.287 | | E(IMPR)=81.361 E(VDW )=26.081 E(CDIH)=52.413 E(NOE )=7.019 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1598.565 E(kin)=794.591 temperature=990.970 | | Etotal =803.974 grad(E)=64.874 E(BOND)=275.885 E(ANGL)=351.651 | | E(IMPR)=85.957 E(VDW )=25.849 E(CDIH)=53.428 E(NOE )=11.204 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1590.047 E(kin)=776.682 temperature=968.635 | | Etotal =813.365 grad(E)=66.286 E(BOND)=269.523 E(ANGL)=357.746 | | E(IMPR)=90.759 E(VDW )=24.708 E(CDIH)=54.114 E(NOE )=16.516 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1637.867 E(kin)=785.561 temperature=979.708 | | Etotal =852.306 grad(E)=68.698 E(BOND)=282.927 E(ANGL)=396.475 | | E(IMPR)=73.617 E(VDW )=26.505 E(CDIH)=50.723 E(NOE )=22.059 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1597.138 E(kin)=784.841 temperature=978.810 | | Etotal =812.297 grad(E)=65.259 E(BOND)=261.132 E(ANGL)=384.569 | | E(IMPR)=79.620 E(VDW )=26.051 E(CDIH)=40.231 E(NOE )=20.695 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1579.678 E(kin)=829.838 temperature=1034.928 | | Etotal =749.840 grad(E)=62.306 E(BOND)=232.390 E(ANGL)=364.862 | | E(IMPR)=58.018 E(VDW )=25.417 E(CDIH)=45.500 E(NOE )=23.653 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1598.733 E(kin)=789.972 temperature=985.210 | | Etotal =808.761 grad(E)=67.413 E(BOND)=287.269 E(ANGL)=369.985 | | E(IMPR)=66.098 E(VDW )=24.238 E(CDIH)=45.729 E(NOE )=15.442 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1608.417 E(kin)=825.965 temperature=1030.098 | | Etotal =782.452 grad(E)=63.185 E(BOND)=255.691 E(ANGL)=367.646 | | E(IMPR)=76.242 E(VDW )=25.185 E(CDIH)=45.157 E(NOE )=12.531 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1601.749 E(kin)=842.691 temperature=1050.958 | | Etotal =759.058 grad(E)=63.478 E(BOND)=246.230 E(ANGL)=347.308 | | E(IMPR)=80.116 E(VDW )=24.226 E(CDIH)=48.101 E(NOE )=13.078 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1598.139 E(kin)=816.260 temperature=1017.995 | | Etotal =781.879 grad(E)=64.826 E(BOND)=251.598 E(ANGL)=376.548 | | E(IMPR)=74.358 E(VDW )=23.980 E(CDIH)=38.831 E(NOE )=16.564 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1574.495 E(kin)=809.945 temperature=1010.118 | | Etotal =764.550 grad(E)=65.819 E(BOND)=271.754 E(ANGL)=343.607 | | E(IMPR)=82.137 E(VDW )=23.663 E(CDIH)=31.997 E(NOE )=11.394 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1576.980 E(kin)=838.313 temperature=1045.498 | | Etotal =738.667 grad(E)=65.245 E(BOND)=274.665 E(ANGL)=321.724 | | E(IMPR)=62.957 E(VDW )=20.440 E(CDIH)=30.424 E(NOE )=28.457 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1578.110 E(kin)=850.487 temperature=1060.680 | | Etotal =727.622 grad(E)=62.805 E(BOND)=236.669 E(ANGL)=342.281 | | E(IMPR)=74.975 E(VDW )=18.345 E(CDIH)=30.106 E(NOE )=25.247 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1588.191 E(kin)=807.285 temperature=1006.801 | | Etotal =780.906 grad(E)=68.448 E(BOND)=270.623 E(ANGL)=373.338 | | E(IMPR)=66.951 E(VDW )=16.873 E(CDIH)=31.090 E(NOE )=22.031 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1575.702 E(kin)=812.349 temperature=1013.117 | | Etotal =763.353 grad(E)=64.169 E(BOND)=257.275 E(ANGL)=346.367 | | E(IMPR)=81.570 E(VDW )=16.359 E(CDIH)=31.838 E(NOE )=29.944 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1567.577 E(kin)=811.187 temperature=1011.668 | | Etotal =756.390 grad(E)=65.835 E(BOND)=276.674 E(ANGL)=342.866 | | E(IMPR)=64.048 E(VDW )=17.358 E(CDIH)=32.318 E(NOE )=23.126 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1571.605 E(kin)=800.390 temperature=998.202 | | Etotal =771.214 grad(E)=65.330 E(BOND)=258.145 E(ANGL)=356.523 | | E(IMPR)=83.267 E(VDW )=19.282 E(CDIH)=40.776 E(NOE )=13.222 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1598.271 E(kin)=794.425 temperature=990.763 | | Etotal =803.846 grad(E)=66.342 E(BOND)=253.000 E(ANGL)=381.589 | | E(IMPR)=73.455 E(VDW )=22.340 E(CDIH)=51.022 E(NOE )=22.439 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1596.548 E(kin)=819.343 temperature=1021.839 | | Etotal =777.204 grad(E)=63.434 E(BOND)=269.427 E(ANGL)=351.939 | | E(IMPR)=83.553 E(VDW )=23.977 E(CDIH)=42.729 E(NOE )=5.580 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1575.281 E(kin)=786.898 temperature=981.376 | | Etotal =788.383 grad(E)=66.859 E(BOND)=234.540 E(ANGL)=396.020 | | E(IMPR)=76.495 E(VDW )=23.839 E(CDIH)=41.449 E(NOE )=16.041 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1595.835 E(kin)=777.630 temperature=969.818 | | Etotal =818.205 grad(E)=67.346 E(BOND)=288.749 E(ANGL)=375.602 | | E(IMPR)=65.660 E(VDW )=21.627 E(CDIH)=37.938 E(NOE )=28.627 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1592.010 E(kin)=824.331 temperature=1028.060 | | Etotal =767.679 grad(E)=66.811 E(BOND)=252.085 E(ANGL)=360.078 | | E(IMPR)=81.553 E(VDW )=20.380 E(CDIH)=34.651 E(NOE )=18.932 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1565.389 E(kin)=784.314 temperature=978.153 | | Etotal =781.076 grad(E)=66.864 E(BOND)=282.163 E(ANGL)=350.549 | | E(IMPR)=64.097 E(VDW )=20.416 E(CDIH)=48.183 E(NOE )=15.668 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1604.584 E(kin)=787.354 temperature=981.944 | | Etotal =817.231 grad(E)=67.296 E(BOND)=280.837 E(ANGL)=364.046 | | E(IMPR)=76.032 E(VDW )=20.024 E(CDIH)=55.740 E(NOE )=20.551 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1603.456 E(kin)=778.828 temperature=971.311 | | Etotal =824.628 grad(E)=71.688 E(BOND)=290.550 E(ANGL)=385.788 | | E(IMPR)=64.267 E(VDW )=18.269 E(CDIH)=61.720 E(NOE )=4.034 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1565.803 E(kin)=800.250 temperature=998.027 | | Etotal =765.553 grad(E)=65.189 E(BOND)=257.466 E(ANGL)=372.227 | | E(IMPR)=65.658 E(VDW )=17.465 E(CDIH)=38.860 E(NOE )=13.877 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1588.491 E(kin)=812.430 temperature=1013.218 | | Etotal =776.060 grad(E)=66.449 E(BOND)=267.048 E(ANGL)=351.479 | | E(IMPR)=80.917 E(VDW )=16.359 E(CDIH)=36.766 E(NOE )=23.491 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1607.306 E(kin)=830.864 temperature=1036.207 | | Etotal =776.442 grad(E)=66.136 E(BOND)=247.557 E(ANGL)=376.752 | | E(IMPR)=71.079 E(VDW )=18.189 E(CDIH)=40.602 E(NOE )=22.263 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1581.846 E(kin)=814.069 temperature=1015.262 | | Etotal =767.777 grad(E)=67.305 E(BOND)=265.461 E(ANGL)=350.307 | | E(IMPR)=70.648 E(VDW )=21.300 E(CDIH)=43.394 E(NOE )=16.667 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1600.212 E(kin)=767.162 temperature=956.762 | | Etotal =833.050 grad(E)=68.203 E(BOND)=282.782 E(ANGL)=400.146 | | E(IMPR)=73.360 E(VDW )=19.657 E(CDIH)=33.992 E(NOE )=23.114 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1596.190 E(kin)=831.571 temperature=1037.090 | | Etotal =764.619 grad(E)=65.339 E(BOND)=286.720 E(ANGL)=331.773 | | E(IMPR)=71.817 E(VDW )=20.579 E(CDIH)=37.478 E(NOE )=16.252 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1604.260 E(kin)=789.266 temperature=984.329 | | Etotal =814.994 grad(E)=69.925 E(BOND)=292.525 E(ANGL)=357.596 | | E(IMPR)=84.240 E(VDW )=20.783 E(CDIH)=39.788 E(NOE )=20.062 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1627.487 E(kin)=814.636 temperature=1015.969 | | Etotal =812.851 grad(E)=65.984 E(BOND)=296.281 E(ANGL)=353.086 | | E(IMPR)=64.762 E(VDW )=19.481 E(CDIH)=45.176 E(NOE )=34.064 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1638.790 E(kin)=755.189 temperature=941.829 | | Etotal =883.601 grad(E)=70.402 E(BOND)=304.353 E(ANGL)=415.502 | | E(IMPR)=86.651 E(VDW )=19.824 E(CDIH)=40.613 E(NOE )=16.659 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1611.472 E(kin)=807.139 temperature=1006.619 | | Etotal =804.333 grad(E)=66.710 E(BOND)=266.564 E(ANGL)=384.597 | | E(IMPR)=77.399 E(VDW )=19.239 E(CDIH)=32.984 E(NOE )=23.550 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1607.636 E(kin)=760.453 temperature=948.395 | | Etotal =847.183 grad(E)=69.791 E(BOND)=284.903 E(ANGL)=408.298 | | E(IMPR)=78.802 E(VDW )=21.464 E(CDIH)=35.568 E(NOE )=18.147 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1616.212 E(kin)=803.638 temperature=1002.253 | | Etotal =812.574 grad(E)=66.307 E(BOND)=274.201 E(ANGL)=368.718 | | E(IMPR)=94.921 E(VDW )=22.189 E(CDIH)=27.538 E(NOE )=25.007 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1625.506 E(kin)=780.166 temperature=972.979 | | Etotal =845.340 grad(E)=68.671 E(BOND)=316.466 E(ANGL)=364.331 | | E(IMPR)=100.208 E(VDW )=20.741 E(CDIH)=30.105 E(NOE )=13.490 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1606.339 E(kin)=822.284 temperature=1025.507 | | Etotal =784.055 grad(E)=66.114 E(BOND)=249.559 E(ANGL)=391.228 | | E(IMPR)=77.839 E(VDW )=19.955 E(CDIH)=25.104 E(NOE )=20.371 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1600.858 E(kin)=790.086 temperature=985.351 | | Etotal =810.772 grad(E)=66.771 E(BOND)=292.123 E(ANGL)=362.318 | | E(IMPR)=82.248 E(VDW )=20.544 E(CDIH)=26.574 E(NOE )=26.965 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1594.513 E(kin)=802.735 temperature=1001.126 | | Etotal =791.779 grad(E)=64.667 E(BOND)=263.607 E(ANGL)=377.566 | | E(IMPR)=77.614 E(VDW )=20.584 E(CDIH)=25.198 E(NOE )=27.209 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1589.260 E(kin)=788.307 temperature=983.132 | | Etotal =800.953 grad(E)=68.203 E(BOND)=255.812 E(ANGL)=394.614 | | E(IMPR)=86.213 E(VDW )=21.979 E(CDIH)=25.704 E(NOE )=16.631 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1606.563 E(kin)=832.100 temperature=1037.749 | | Etotal =774.463 grad(E)=64.116 E(BOND)=264.769 E(ANGL)=365.147 | | E(IMPR)=75.979 E(VDW )=22.197 E(CDIH)=35.990 E(NOE )=10.382 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1623.213 E(kin)=786.824 temperature=981.283 | | Etotal =836.389 grad(E)=67.912 E(BOND)=281.659 E(ANGL)=410.104 | | E(IMPR)=63.545 E(VDW )=20.324 E(CDIH)=49.086 E(NOE )=11.672 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1615.319 E(kin)=760.413 temperature=948.345 | | Etotal =854.906 grad(E)=69.744 E(BOND)=280.729 E(ANGL)=420.682 | | E(IMPR)=80.415 E(VDW )=19.486 E(CDIH)=41.249 E(NOE )=12.345 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1642.040 E(kin)=819.315 temperature=1021.804 | | Etotal =822.726 grad(E)=65.270 E(BOND)=292.238 E(ANGL)=359.367 | | E(IMPR)=96.494 E(VDW )=20.245 E(CDIH)=38.809 E(NOE )=15.571 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1621.536 E(kin)=837.975 temperature=1045.076 | | Etotal =783.561 grad(E)=62.732 E(BOND)=223.685 E(ANGL)=398.165 | | E(IMPR)=78.534 E(VDW )=20.884 E(CDIH)=42.569 E(NOE )=19.724 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1615.176 E(kin)=785.756 temperature=979.952 | | Etotal =829.420 grad(E)=68.255 E(BOND)=284.542 E(ANGL)=398.930 | | E(IMPR)=68.489 E(VDW )=20.831 E(CDIH)=37.584 E(NOE )=19.043 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1594.755 E(kin)=815.755 temperature=1017.364 | | Etotal =779.000 grad(E)=64.831 E(BOND)=233.458 E(ANGL)=389.083 | | E(IMPR)=77.476 E(VDW )=22.430 E(CDIH)=40.033 E(NOE )=16.520 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1580.545 E(kin)=806.635 temperature=1005.990 | | Etotal =773.910 grad(E)=63.908 E(BOND)=229.239 E(ANGL)=364.903 | | E(IMPR)=99.075 E(VDW )=23.092 E(CDIH)=37.689 E(NOE )=19.912 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1585.467 E(kin)=837.908 temperature=1044.992 | | Etotal =747.559 grad(E)=66.188 E(BOND)=265.081 E(ANGL)=331.953 | | E(IMPR)=63.930 E(VDW )=21.698 E(CDIH)=36.149 E(NOE )=28.747 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1608.828 E(kin)=799.360 temperature=996.917 | | Etotal =809.468 grad(E)=67.376 E(BOND)=274.922 E(ANGL)=348.231 | | E(IMPR)=93.971 E(VDW )=19.904 E(CDIH)=42.592 E(NOE )=29.847 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1587.826 E(kin)=852.655 temperature=1063.384 | | Etotal =735.171 grad(E)=61.703 E(BOND)=234.516 E(ANGL)=341.641 | | E(IMPR)=76.265 E(VDW )=20.247 E(CDIH)=46.495 E(NOE )=16.008 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1605.270 E(kin)=807.893 temperature=1007.560 | | Etotal =797.377 grad(E)=65.660 E(BOND)=291.807 E(ANGL)=331.358 | | E(IMPR)=101.830 E(VDW )=21.417 E(CDIH)=38.231 E(NOE )=12.734 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1592.018 E(kin)=806.385 temperature=1005.678 | | Etotal =785.634 grad(E)=62.069 E(BOND)=228.983 E(ANGL)=390.377 | | E(IMPR)=79.152 E(VDW )=20.800 E(CDIH)=37.764 E(NOE )=28.557 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1603.559 E(kin)=828.918 temperature=1033.780 | | Etotal =774.641 grad(E)=65.912 E(BOND)=271.485 E(ANGL)=341.728 | | E(IMPR)=76.871 E(VDW )=18.712 E(CDIH)=35.826 E(NOE )=30.019 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1586.665 E(kin)=790.581 temperature=985.969 | | Etotal =796.083 grad(E)=66.377 E(BOND)=250.440 E(ANGL)=376.902 | | E(IMPR)=91.413 E(VDW )=18.309 E(CDIH)=35.125 E(NOE )=23.895 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1608.708 E(kin)=778.678 temperature=971.124 | | Etotal =830.030 grad(E)=66.361 E(BOND)=296.298 E(ANGL)=357.178 | | E(IMPR)=94.399 E(VDW )=18.621 E(CDIH)=30.752 E(NOE )=32.782 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1602.895 E(kin)=796.099 temperature=992.850 | | Etotal =806.796 grad(E)=66.959 E(BOND)=254.143 E(ANGL)=391.602 | | E(IMPR)=89.318 E(VDW )=16.796 E(CDIH)=27.224 E(NOE )=27.714 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1581.608 E(kin)=775.448 temperature=967.095 | | Etotal =806.160 grad(E)=66.213 E(BOND)=245.410 E(ANGL)=405.595 | | E(IMPR)=76.681 E(VDW )=17.141 E(CDIH)=23.263 E(NOE )=38.070 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1612.302 E(kin)=804.497 temperature=1003.325 | | Etotal =807.805 grad(E)=66.040 E(BOND)=279.044 E(ANGL)=366.955 | | E(IMPR)=85.617 E(VDW )=18.316 E(CDIH)=33.000 E(NOE )=24.874 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1598.977 E(kin)=806.950 temperature=1006.384 | | Etotal =792.027 grad(E)=66.379 E(BOND)=261.042 E(ANGL)=371.734 | | E(IMPR)=84.095 E(VDW )=22.414 E(CDIH)=26.411 E(NOE )=26.331 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1580.634 E(kin)=781.303 temperature=974.398 | | Etotal =799.331 grad(E)=67.708 E(BOND)=250.632 E(ANGL)=378.302 | | E(IMPR)=95.936 E(VDW )=23.145 E(CDIH)=30.849 E(NOE )=20.467 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1557.017 E(kin)=800.711 temperature=998.603 | | Etotal =756.306 grad(E)=63.498 E(BOND)=237.636 E(ANGL)=372.493 | | E(IMPR)=73.239 E(VDW )=24.562 E(CDIH)=24.035 E(NOE )=24.341 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1595.680 E(kin)=807.506 temperature=1007.077 | | Etotal =788.174 grad(E)=65.451 E(BOND)=258.706 E(ANGL)=372.540 | | E(IMPR)=89.341 E(VDW )=24.237 E(CDIH)=24.107 E(NOE )=19.242 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1598.838 E(kin)=773.278 temperature=964.390 | | Etotal =825.560 grad(E)=69.288 E(BOND)=324.712 E(ANGL)=366.634 | | E(IMPR)=68.531 E(VDW )=22.099 E(CDIH)=25.048 E(NOE )=18.535 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1565.716 E(kin)=770.887 temperature=961.407 | | Etotal =794.830 grad(E)=68.292 E(BOND)=263.438 E(ANGL)=393.382 | | E(IMPR)=80.414 E(VDW )=19.131 E(CDIH)=22.449 E(NOE )=16.015 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1566.990 E(kin)=759.051 temperature=946.647 | | Etotal =807.939 grad(E)=67.023 E(BOND)=266.108 E(ANGL)=390.528 | | E(IMPR)=94.329 E(VDW )=17.043 E(CDIH)=16.631 E(NOE )=23.300 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1581.432 E(kin)=812.868 temperature=1013.764 | | Etotal =768.564 grad(E)=66.447 E(BOND)=281.886 E(ANGL)=345.535 | | E(IMPR)=83.943 E(VDW )=16.188 E(CDIH)=24.948 E(NOE )=16.063 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1581.335 E(kin)=797.598 temperature=994.720 | | Etotal =783.738 grad(E)=67.122 E(BOND)=244.253 E(ANGL)=402.128 | | E(IMPR)=72.691 E(VDW )=16.272 E(CDIH)=27.073 E(NOE )=21.321 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1558.085 E(kin)=831.029 temperature=1036.414 | | Etotal =727.056 grad(E)=65.993 E(BOND)=249.394 E(ANGL)=351.881 | | E(IMPR)=48.452 E(VDW )=17.114 E(CDIH)=34.600 E(NOE )=25.616 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1592.085 E(kin)=850.088 temperature=1060.182 | | Etotal =741.997 grad(E)=64.779 E(BOND)=240.690 E(ANGL)=374.441 | | E(IMPR)=55.310 E(VDW )=15.873 E(CDIH)=39.520 E(NOE )=16.164 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1597.327 E(kin)=777.051 temperature=969.095 | | Etotal =820.276 grad(E)=67.089 E(BOND)=307.864 E(ANGL)=357.748 | | E(IMPR)=78.285 E(VDW )=17.122 E(CDIH)=39.852 E(NOE )=19.406 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1614.231 E(kin)=758.821 temperature=946.359 | | Etotal =855.410 grad(E)=70.291 E(BOND)=270.386 E(ANGL)=417.761 | | E(IMPR)=77.870 E(VDW )=15.335 E(CDIH)=50.358 E(NOE )=23.700 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1605.101 E(kin)=814.739 temperature=1016.097 | | Etotal =790.362 grad(E)=66.457 E(BOND)=254.358 E(ANGL)=362.164 | | E(IMPR)=92.517 E(VDW )=16.030 E(CDIH)=44.759 E(NOE )=20.533 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1609.969 E(kin)=783.219 temperature=976.788 | | Etotal =826.750 grad(E)=68.354 E(BOND)=282.709 E(ANGL)=369.385 | | E(IMPR)=98.539 E(VDW )=17.639 E(CDIH)=39.265 E(NOE )=19.212 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1613.745 E(kin)=787.832 temperature=982.541 | | Etotal =825.913 grad(E)=69.188 E(BOND)=266.280 E(ANGL)=391.254 | | E(IMPR)=84.077 E(VDW )=20.321 E(CDIH)=49.440 E(NOE )=14.541 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1623.458 E(kin)=805.127 temperature=1004.109 | | Etotal =818.331 grad(E)=68.248 E(BOND)=240.940 E(ANGL)=385.764 | | E(IMPR)=87.382 E(VDW )=20.948 E(CDIH)=60.946 E(NOE )=22.351 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1644.181 E(kin)=819.156 temperature=1021.607 | | Etotal =825.025 grad(E)=67.432 E(BOND)=258.233 E(ANGL)=384.043 | | E(IMPR)=82.427 E(VDW )=22.326 E(CDIH)=60.482 E(NOE )=17.514 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1626.434 E(kin)=805.071 temperature=1004.040 | | Etotal =821.363 grad(E)=70.470 E(BOND)=291.701 E(ANGL)=358.719 | | E(IMPR)=71.502 E(VDW )=20.560 E(CDIH)=50.909 E(NOE )=27.971 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1596.723 E(kin)=757.825 temperature=945.118 | | Etotal =838.898 grad(E)=70.735 E(BOND)=289.180 E(ANGL)=376.594 | | E(IMPR)=84.040 E(VDW )=19.970 E(CDIH)=46.281 E(NOE )=22.833 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1617.061 E(kin)=829.200 temperature=1034.132 | | Etotal =787.861 grad(E)=68.129 E(BOND)=273.621 E(ANGL)=365.457 | | E(IMPR)=71.207 E(VDW )=20.437 E(CDIH)=47.565 E(NOE )=9.574 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1615.853 E(kin)=792.912 temperature=988.876 | | Etotal =822.942 grad(E)=66.262 E(BOND)=274.742 E(ANGL)=385.456 | | E(IMPR)=70.514 E(VDW )=19.465 E(CDIH)=44.564 E(NOE )=28.199 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1612.829 E(kin)=799.064 temperature=996.548 | | Etotal =813.765 grad(E)=69.264 E(BOND)=285.154 E(ANGL)=367.768 | | E(IMPR)=77.034 E(VDW )=17.134 E(CDIH)=44.022 E(NOE )=22.653 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1627.789 E(kin)=800.944 temperature=998.893 | | Etotal =826.845 grad(E)=69.136 E(BOND)=297.968 E(ANGL)=378.151 | | E(IMPR)=72.115 E(VDW )=16.751 E(CDIH)=46.562 E(NOE )=15.299 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1606.643 E(kin)=824.747 temperature=1028.579 | | Etotal =781.895 grad(E)=68.262 E(BOND)=272.114 E(ANGL)=361.538 | | E(IMPR)=63.789 E(VDW )=16.403 E(CDIH)=45.949 E(NOE )=22.103 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1602.702 E(kin)=792.897 temperature=988.857 | | Etotal =809.805 grad(E)=69.434 E(BOND)=302.415 E(ANGL)=371.570 | | E(IMPR)=68.462 E(VDW )=15.725 E(CDIH)=34.402 E(NOE )=17.231 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1607.014 E(kin)=829.488 temperature=1034.492 | | Etotal =777.526 grad(E)=68.434 E(BOND)=259.700 E(ANGL)=363.867 | | E(IMPR)=63.402 E(VDW )=14.578 E(CDIH)=46.288 E(NOE )=29.691 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1585.216 E(kin)=788.869 temperature=983.834 | | Etotal =796.347 grad(E)=66.950 E(BOND)=256.532 E(ANGL)=387.696 | | E(IMPR)=76.100 E(VDW )=13.946 E(CDIH)=43.993 E(NOE )=18.080 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1642.426 E(kin)=805.756 temperature=1004.895 | | Etotal =836.669 grad(E)=64.110 E(BOND)=268.720 E(ANGL)=395.755 | | E(IMPR)=99.317 E(VDW )=16.252 E(CDIH)=43.627 E(NOE )=12.999 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1582.693 E(kin)=766.309 temperature=955.699 | | Etotal =816.383 grad(E)=67.485 E(BOND)=282.700 E(ANGL)=375.458 | | E(IMPR)=80.030 E(VDW )=18.305 E(CDIH)=47.310 E(NOE )=12.580 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1612.019 E(kin)=760.429 temperature=948.366 | | Etotal =851.590 grad(E)=69.123 E(BOND)=281.221 E(ANGL)=392.631 | | E(IMPR)=95.984 E(VDW )=20.060 E(CDIH)=40.643 E(NOE )=21.051 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1607.186 E(kin)=790.455 temperature=985.812 | | Etotal =816.731 grad(E)=69.610 E(BOND)=288.170 E(ANGL)=397.359 | | E(IMPR)=68.597 E(VDW )=20.437 E(CDIH)=27.748 E(NOE )=14.421 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1602.986 E(kin)=753.244 temperature=939.404 | | Etotal =849.742 grad(E)=72.351 E(BOND)=336.025 E(ANGL)=374.056 | | E(IMPR)=65.364 E(VDW )=20.024 E(CDIH)=33.647 E(NOE )=20.625 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1620.683 E(kin)=804.435 temperature=1003.247 | | Etotal =816.248 grad(E)=69.144 E(BOND)=273.006 E(ANGL)=365.299 | | E(IMPR)=97.045 E(VDW )=20.921 E(CDIH)=33.873 E(NOE )=26.104 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1614.044 E(kin)=786.434 temperature=980.798 | | Etotal =827.610 grad(E)=65.604 E(BOND)=253.199 E(ANGL)=399.287 | | E(IMPR)=85.328 E(VDW )=19.260 E(CDIH)=39.945 E(NOE )=30.590 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3022.951 E(kin)=763.062 temperature=951.649 | | Etotal =2259.889 grad(E)=162.082 E(BOND)=310.832 E(ANGL)=984.752 | | E(IMPR)=881.988 E(VDW )=18.937 E(CDIH)=34.712 E(NOE )=28.668 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1842.785 E(kin)=828.409 temperature=1033.146 | | Etotal =1014.377 grad(E)=107.672 E(BOND)=290.280 E(ANGL)=419.996 | | E(IMPR)=216.853 E(VDW )=19.185 E(CDIH)=47.914 E(NOE )=20.148 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1731.662 E(kin)=802.871 temperature=1001.297 | | Etotal =928.790 grad(E)=99.845 E(BOND)=271.212 E(ANGL)=394.633 | | E(IMPR)=185.907 E(VDW )=17.869 E(CDIH)=38.177 E(NOE )=20.991 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1728.564 E(kin)=817.870 temperature=1020.002 | | Etotal =910.694 grad(E)=89.703 E(BOND)=291.674 E(ANGL)=392.304 | | E(IMPR)=140.831 E(VDW )=15.766 E(CDIH)=43.965 E(NOE )=26.155 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1752.536 E(kin)=752.085 temperature=937.959 | | Etotal =1000.451 grad(E)=104.182 E(BOND)=337.957 E(ANGL)=453.276 | | E(IMPR)=131.254 E(VDW )=16.872 E(CDIH)=43.165 E(NOE )=17.928 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1737.602 E(kin)=765.758 temperature=955.011 | | Etotal =971.844 grad(E)=107.713 E(BOND)=303.319 E(ANGL)=431.109 | | E(IMPR)=152.058 E(VDW )=18.360 E(CDIH)=43.388 E(NOE )=23.610 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1740.253 E(kin)=763.028 temperature=951.607 | | Etotal =977.224 grad(E)=104.606 E(BOND)=307.788 E(ANGL)=410.417 | | E(IMPR)=181.925 E(VDW )=17.146 E(CDIH)=32.064 E(NOE )=27.886 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1710.247 E(kin)=789.424 temperature=984.526 | | Etotal =920.823 grad(E)=96.513 E(BOND)=348.616 E(ANGL)=415.768 | | E(IMPR)=87.826 E(VDW )=15.918 E(CDIH)=28.765 E(NOE )=23.930 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1707.306 E(kin)=783.136 temperature=976.684 | | Etotal =924.171 grad(E)=97.947 E(BOND)=310.389 E(ANGL)=439.971 | | E(IMPR)=114.492 E(VDW )=15.099 E(CDIH)=22.482 E(NOE )=21.738 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1704.919 E(kin)=800.220 temperature=997.990 | | Etotal =904.699 grad(E)=101.586 E(BOND)=303.643 E(ANGL)=398.736 | | E(IMPR)=133.782 E(VDW )=14.799 E(CDIH)=23.881 E(NOE )=29.858 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1702.589 E(kin)=765.057 temperature=954.137 | | Etotal =937.533 grad(E)=103.573 E(BOND)=346.364 E(ANGL)=383.699 | | E(IMPR)=141.223 E(VDW )=15.403 E(CDIH)=23.902 E(NOE )=26.940 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1685.458 E(kin)=774.445 temperature=965.845 | | Etotal =911.013 grad(E)=102.508 E(BOND)=274.160 E(ANGL)=443.026 | | E(IMPR)=126.363 E(VDW )=14.404 E(CDIH)=29.365 E(NOE )=23.695 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1688.539 E(kin)=763.632 temperature=952.360 | | Etotal =924.907 grad(E)=102.761 E(BOND)=329.635 E(ANGL)=395.975 | | E(IMPR)=132.492 E(VDW )=14.659 E(CDIH)=33.023 E(NOE )=19.123 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1703.436 E(kin)=855.036 temperature=1066.353 | | Etotal =848.401 grad(E)=92.341 E(BOND)=251.609 E(ANGL)=394.505 | | E(IMPR)=124.317 E(VDW )=14.945 E(CDIH)=38.876 E(NOE )=24.148 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1701.192 E(kin)=785.062 temperature=979.086 | | Etotal =916.130 grad(E)=98.144 E(BOND)=301.905 E(ANGL)=428.885 | | E(IMPR)=102.883 E(VDW )=17.997 E(CDIH)=41.182 E(NOE )=23.278 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1711.219 E(kin)=833.420 temperature=1039.395 | | Etotal =877.799 grad(E)=100.678 E(BOND)=246.666 E(ANGL)=400.789 | | E(IMPR)=152.061 E(VDW )=19.432 E(CDIH)=33.869 E(NOE )=24.983 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1719.329 E(kin)=803.630 temperature=1002.244 | | Etotal =915.699 grad(E)=99.636 E(BOND)=291.698 E(ANGL)=427.690 | | E(IMPR)=121.907 E(VDW )=19.395 E(CDIH)=34.963 E(NOE )=20.045 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1703.866 E(kin)=838.955 temperature=1046.298 | | Etotal =864.912 grad(E)=95.760 E(BOND)=278.070 E(ANGL)=382.898 | | E(IMPR)=126.751 E(VDW )=19.841 E(CDIH)=36.627 E(NOE )=20.726 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1700.224 E(kin)=791.656 temperature=987.310 | | Etotal =908.567 grad(E)=99.517 E(BOND)=280.585 E(ANGL)=423.967 | | E(IMPR)=130.217 E(VDW )=21.401 E(CDIH)=34.629 E(NOE )=17.769 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1713.683 E(kin)=810.596 temperature=1010.931 | | Etotal =903.087 grad(E)=96.079 E(BOND)=303.883 E(ANGL)=391.858 | | E(IMPR)=127.445 E(VDW )=21.524 E(CDIH)=38.005 E(NOE )=20.371 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1695.329 E(kin)=766.355 temperature=955.756 | | Etotal =928.974 grad(E)=103.048 E(BOND)=294.102 E(ANGL)=424.769 | | E(IMPR)=140.801 E(VDW )=18.333 E(CDIH)=29.347 E(NOE )=21.621 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1695.576 E(kin)=800.602 temperature=998.467 | | Etotal =894.974 grad(E)=98.206 E(BOND)=283.279 E(ANGL)=407.969 | | E(IMPR)=140.298 E(VDW )=17.394 E(CDIH)=28.155 E(NOE )=17.879 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1701.367 E(kin)=790.931 temperature=986.406 | | Etotal =910.436 grad(E)=100.754 E(BOND)=331.033 E(ANGL)=386.343 | | E(IMPR)=127.375 E(VDW )=16.987 E(CDIH)=33.477 E(NOE )=15.221 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1688.524 E(kin)=746.928 temperature=931.528 | | Etotal =941.596 grad(E)=101.623 E(BOND)=283.183 E(ANGL)=421.048 | | E(IMPR)=157.294 E(VDW )=20.706 E(CDIH)=38.362 E(NOE )=21.002 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1690.041 E(kin)=828.119 temperature=1032.784 | | Etotal =861.923 grad(E)=98.082 E(BOND)=278.388 E(ANGL)=384.650 | | E(IMPR)=128.725 E(VDW )=23.560 E(CDIH)=32.195 E(NOE )=14.405 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1710.002 E(kin)=792.890 temperature=988.849 | | Etotal =917.111 grad(E)=103.808 E(BOND)=294.788 E(ANGL)=411.642 | | E(IMPR)=139.664 E(VDW )=24.664 E(CDIH)=32.582 E(NOE )=13.772 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1705.427 E(kin)=806.362 temperature=1005.650 | | Etotal =899.064 grad(E)=95.892 E(BOND)=286.109 E(ANGL)=405.593 | | E(IMPR)=123.942 E(VDW )=27.380 E(CDIH)=33.531 E(NOE )=22.509 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1739.098 E(kin)=800.086 temperature=997.823 | | Etotal =939.012 grad(E)=104.007 E(BOND)=271.522 E(ANGL)=450.947 | | E(IMPR)=130.859 E(VDW )=26.688 E(CDIH)=36.772 E(NOE )=22.224 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1711.670 E(kin)=815.773 temperature=1017.387 | | Etotal =895.897 grad(E)=94.955 E(BOND)=291.612 E(ANGL)=368.148 | | E(IMPR)=158.700 E(VDW )=25.474 E(CDIH)=41.025 E(NOE )=10.939 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1714.116 E(kin)=878.930 temperature=1096.153 | | Etotal =835.186 grad(E)=94.655 E(BOND)=232.113 E(ANGL)=408.600 | | E(IMPR)=117.272 E(VDW )=22.792 E(CDIH)=37.595 E(NOE )=16.814 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1704.774 E(kin)=792.886 temperature=988.843 | | Etotal =911.888 grad(E)=101.776 E(BOND)=325.112 E(ANGL)=352.257 | | E(IMPR)=153.298 E(VDW )=19.836 E(CDIH)=37.454 E(NOE )=23.932 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1696.230 E(kin)=846.024 temperature=1055.114 | | Etotal =850.206 grad(E)=96.714 E(BOND)=266.289 E(ANGL)=394.430 | | E(IMPR)=122.303 E(VDW )=18.732 E(CDIH)=34.584 E(NOE )=13.868 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1714.372 E(kin)=753.571 temperature=939.812 | | Etotal =960.801 grad(E)=104.663 E(BOND)=292.967 E(ANGL)=437.963 | | E(IMPR)=153.693 E(VDW )=16.743 E(CDIH)=30.611 E(NOE )=28.824 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1702.746 E(kin)=764.915 temperature=953.960 | | Etotal =937.830 grad(E)=100.701 E(BOND)=317.293 E(ANGL)=396.899 | | E(IMPR)=142.436 E(VDW )=16.118 E(CDIH)=34.382 E(NOE )=30.702 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1680.315 E(kin)=805.916 temperature=1005.094 | | Etotal =874.400 grad(E)=96.572 E(BOND)=258.206 E(ANGL)=420.666 | | E(IMPR)=124.542 E(VDW )=15.909 E(CDIH)=36.955 E(NOE )=18.123 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1708.805 E(kin)=822.576 temperature=1025.871 | | Etotal =886.229 grad(E)=96.764 E(BOND)=261.141 E(ANGL)=435.557 | | E(IMPR)=110.786 E(VDW )=14.855 E(CDIH)=43.893 E(NOE )=19.998 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1724.852 E(kin)=820.425 temperature=1023.189 | | Etotal =904.427 grad(E)=97.982 E(BOND)=265.335 E(ANGL)=405.304 | | E(IMPR)=141.585 E(VDW )=14.736 E(CDIH)=58.492 E(NOE )=18.974 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1720.536 E(kin)=766.917 temperature=956.457 | | Etotal =953.619 grad(E)=99.626 E(BOND)=303.363 E(ANGL)=441.391 | | E(IMPR)=122.931 E(VDW )=14.716 E(CDIH)=52.800 E(NOE )=18.417 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1712.084 E(kin)=811.998 temperature=1012.679 | | Etotal =900.086 grad(E)=99.081 E(BOND)=309.528 E(ANGL)=369.774 | | E(IMPR)=137.637 E(VDW )=14.999 E(CDIH)=47.654 E(NOE )=20.494 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1709.588 E(kin)=805.919 temperature=1005.097 | | Etotal =903.669 grad(E)=97.079 E(BOND)=287.282 E(ANGL)=421.070 | | E(IMPR)=123.993 E(VDW )=15.746 E(CDIH)=42.337 E(NOE )=13.241 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1682.700 E(kin)=797.528 temperature=994.633 | | Etotal =885.172 grad(E)=96.975 E(BOND)=304.436 E(ANGL)=375.821 | | E(IMPR)=138.269 E(VDW )=15.236 E(CDIH)=33.665 E(NOE )=17.746 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1696.227 E(kin)=820.948 temperature=1023.841 | | Etotal =875.279 grad(E)=99.390 E(BOND)=269.725 E(ANGL)=403.281 | | E(IMPR)=127.249 E(VDW )=18.025 E(CDIH)=41.149 E(NOE )=15.849 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1708.238 E(kin)=814.119 temperature=1015.324 | | Etotal =894.119 grad(E)=103.170 E(BOND)=313.605 E(ANGL)=348.282 | | E(IMPR)=144.888 E(VDW )=17.492 E(CDIH)=53.794 E(NOE )=16.058 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1704.651 E(kin)=779.976 temperature=972.743 | | Etotal =924.675 grad(E)=105.955 E(BOND)=299.342 E(ANGL)=424.634 | | E(IMPR)=134.213 E(VDW )=15.689 E(CDIH)=35.624 E(NOE )=15.173 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1698.692 E(kin)=764.521 temperature=953.468 | | Etotal =934.172 grad(E)=106.672 E(BOND)=312.060 E(ANGL)=446.712 | | E(IMPR)=110.152 E(VDW )=16.059 E(CDIH)=39.128 E(NOE )=10.061 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1709.861 E(kin)=767.296 temperature=956.929 | | Etotal =942.565 grad(E)=103.951 E(BOND)=318.658 E(ANGL)=422.091 | | E(IMPR)=121.035 E(VDW )=18.049 E(CDIH)=42.771 E(NOE )=19.962 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1708.878 E(kin)=842.100 temperature=1050.221 | | Etotal =866.778 grad(E)=96.839 E(BOND)=309.233 E(ANGL)=363.024 | | E(IMPR)=111.989 E(VDW )=17.731 E(CDIH)=47.060 E(NOE )=17.742 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1707.329 E(kin)=849.913 temperature=1059.965 | | Etotal =857.416 grad(E)=95.334 E(BOND)=254.931 E(ANGL)=402.271 | | E(IMPR)=121.193 E(VDW )=16.017 E(CDIH)=38.596 E(NOE )=24.408 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1706.506 E(kin)=811.474 temperature=1012.026 | | Etotal =895.032 grad(E)=99.168 E(BOND)=294.540 E(ANGL)=418.599 | | E(IMPR)=107.539 E(VDW )=16.061 E(CDIH)=30.427 E(NOE )=27.866 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1722.333 E(kin)=819.294 temperature=1021.778 | | Etotal =903.039 grad(E)=100.791 E(BOND)=255.760 E(ANGL)=451.218 | | E(IMPR)=121.306 E(VDW )=16.472 E(CDIH)=31.517 E(NOE )=26.766 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1704.563 E(kin)=782.153 temperature=975.458 | | Etotal =922.409 grad(E)=98.496 E(BOND)=292.955 E(ANGL)=424.172 | | E(IMPR)=123.291 E(VDW )=15.258 E(CDIH)=39.405 E(NOE )=27.329 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1697.697 E(kin)=788.250 temperature=983.062 | | Etotal =909.447 grad(E)=98.550 E(BOND)=320.500 E(ANGL)=431.627 | | E(IMPR)=87.548 E(VDW )=15.089 E(CDIH)=31.344 E(NOE )=23.339 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1733.283 E(kin)=743.484 temperature=927.232 | | Etotal =989.799 grad(E)=102.368 E(BOND)=307.325 E(ANGL)=475.685 | | E(IMPR)=129.341 E(VDW )=14.102 E(CDIH)=38.112 E(NOE )=25.233 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1689.596 E(kin)=796.057 temperature=992.798 | | Etotal =893.539 grad(E)=96.267 E(BOND)=282.141 E(ANGL)=456.631 | | E(IMPR)=91.640 E(VDW )=14.460 E(CDIH)=33.965 E(NOE )=14.702 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1689.822 E(kin)=799.785 temperature=997.448 | | Etotal =890.037 grad(E)=97.303 E(BOND)=286.015 E(ANGL)=448.679 | | E(IMPR)=86.522 E(VDW )=14.254 E(CDIH)=38.485 E(NOE )=16.083 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1682.060 E(kin)=800.869 temperature=998.800 | | Etotal =881.191 grad(E)=95.246 E(BOND)=268.451 E(ANGL)=452.119 | | E(IMPR)=92.609 E(VDW )=15.932 E(CDIH)=30.929 E(NOE )=21.150 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1691.795 E(kin)=797.123 temperature=994.128 | | Etotal =894.672 grad(E)=95.947 E(BOND)=316.944 E(ANGL)=383.612 | | E(IMPR)=114.262 E(VDW )=17.725 E(CDIH)=24.200 E(NOE )=37.928 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1721.966 E(kin)=781.536 temperature=974.688 | | Etotal =940.431 grad(E)=98.560 E(BOND)=261.605 E(ANGL)=493.023 | | E(IMPR)=100.408 E(VDW )=20.579 E(CDIH)=33.221 E(NOE )=31.595 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1714.980 E(kin)=789.343 temperature=984.425 | | Etotal =925.637 grad(E)=100.689 E(BOND)=301.126 E(ANGL)=427.380 | | E(IMPR)=113.002 E(VDW )=20.899 E(CDIH)=37.300 E(NOE )=25.931 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1711.322 E(kin)=745.599 temperature=929.870 | | Etotal =965.722 grad(E)=100.166 E(BOND)=309.038 E(ANGL)=453.033 | | E(IMPR)=124.979 E(VDW )=22.149 E(CDIH)=34.824 E(NOE )=21.698 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1746.757 E(kin)=785.038 temperature=979.056 | | Etotal =961.720 grad(E)=99.153 E(BOND)=319.000 E(ANGL)=439.263 | | E(IMPR)=122.430 E(VDW )=21.902 E(CDIH)=39.968 E(NOE )=19.157 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1721.329 E(kin)=821.106 temperature=1024.038 | | Etotal =900.223 grad(E)=95.145 E(BOND)=295.549 E(ANGL)=443.745 | | E(IMPR)=87.138 E(VDW )=21.324 E(CDIH)=38.420 E(NOE )=14.048 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1706.964 E(kin)=759.090 temperature=946.696 | | Etotal =947.874 grad(E)=100.154 E(BOND)=328.413 E(ANGL)=418.531 | | E(IMPR)=128.255 E(VDW )=18.994 E(CDIH)=35.971 E(NOE )=17.708 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1734.336 E(kin)=836.294 temperature=1042.979 | | Etotal =898.042 grad(E)=101.368 E(BOND)=285.973 E(ANGL)=416.091 | | E(IMPR)=121.083 E(VDW )=18.897 E(CDIH)=38.488 E(NOE )=17.509 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1724.290 E(kin)=789.769 temperature=984.956 | | Etotal =934.521 grad(E)=100.340 E(BOND)=311.086 E(ANGL)=421.281 | | E(IMPR)=115.034 E(VDW )=21.351 E(CDIH)=39.250 E(NOE )=26.520 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1719.364 E(kin)=866.721 temperature=1080.927 | | Etotal =852.643 grad(E)=94.322 E(BOND)=272.979 E(ANGL)=396.171 | | E(IMPR)=104.186 E(VDW )=20.623 E(CDIH)=43.037 E(NOE )=15.647 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1719.912 E(kin)=797.565 temperature=994.680 | | Etotal =922.346 grad(E)=100.059 E(BOND)=315.378 E(ANGL)=414.767 | | E(IMPR)=113.710 E(VDW )=21.028 E(CDIH)=33.369 E(NOE )=24.095 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1698.032 E(kin)=828.428 temperature=1033.170 | | Etotal =869.603 grad(E)=96.523 E(BOND)=262.421 E(ANGL)=422.429 | | E(IMPR)=109.765 E(VDW )=19.875 E(CDIH)=38.114 E(NOE )=17.000 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1704.027 E(kin)=814.712 temperature=1016.064 | | Etotal =889.315 grad(E)=98.456 E(BOND)=281.193 E(ANGL)=433.128 | | E(IMPR)=98.465 E(VDW )=20.261 E(CDIH)=37.947 E(NOE )=18.322 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1704.992 E(kin)=810.949 temperature=1011.371 | | Etotal =894.042 grad(E)=98.766 E(BOND)=278.836 E(ANGL)=439.246 | | E(IMPR)=98.996 E(VDW )=21.706 E(CDIH)=36.575 E(NOE )=18.683 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1746.228 E(kin)=824.144 temperature=1027.827 | | Etotal =922.084 grad(E)=101.919 E(BOND)=304.554 E(ANGL)=432.053 | | E(IMPR)=110.676 E(VDW )=22.155 E(CDIH)=32.911 E(NOE )=19.735 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1735.853 E(kin)=815.057 temperature=1016.495 | | Etotal =920.796 grad(E)=102.776 E(BOND)=302.928 E(ANGL)=438.305 | | E(IMPR)=115.014 E(VDW )=21.909 E(CDIH)=25.992 E(NOE )=16.648 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1722.334 E(kin)=796.226 temperature=993.009 | | Etotal =926.107 grad(E)=99.748 E(BOND)=282.620 E(ANGL)=424.569 | | E(IMPR)=142.552 E(VDW )=22.375 E(CDIH)=30.541 E(NOE )=23.450 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1722.684 E(kin)=800.414 temperature=998.232 | | Etotal =922.270 grad(E)=98.886 E(BOND)=321.432 E(ANGL)=426.934 | | E(IMPR)=108.419 E(VDW )=22.268 E(CDIH)=26.804 E(NOE )=16.413 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1727.690 E(kin)=789.419 temperature=984.519 | | Etotal =938.271 grad(E)=106.490 E(BOND)=303.257 E(ANGL)=413.394 | | E(IMPR)=139.955 E(VDW )=21.855 E(CDIH)=28.272 E(NOE )=31.539 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1691.410 E(kin)=828.535 temperature=1033.303 | | Etotal =862.875 grad(E)=98.858 E(BOND)=280.907 E(ANGL)=412.608 | | E(IMPR)=101.637 E(VDW )=20.841 E(CDIH)=24.646 E(NOE )=22.236 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1688.137 E(kin)=819.342 temperature=1021.838 | | Etotal =868.794 grad(E)=95.975 E(BOND)=268.308 E(ANGL)=431.841 | | E(IMPR)=94.919 E(VDW )=19.761 E(CDIH)=33.724 E(NOE )=20.241 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1700.843 E(kin)=802.424 temperature=1000.738 | | Etotal =898.419 grad(E)=104.312 E(BOND)=292.339 E(ANGL)=425.818 | | E(IMPR)=102.285 E(VDW )=19.331 E(CDIH)=37.385 E(NOE )=21.260 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1717.768 E(kin)=839.068 temperature=1046.439 | | Etotal =878.701 grad(E)=97.322 E(BOND)=264.291 E(ANGL)=420.296 | | E(IMPR)=114.747 E(VDW )=17.987 E(CDIH)=41.960 E(NOE )=19.420 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1703.977 E(kin)=854.582 temperature=1065.788 | | Etotal =849.394 grad(E)=97.322 E(BOND)=285.469 E(ANGL)=385.204 | | E(IMPR)=103.956 E(VDW )=16.229 E(CDIH)=49.767 E(NOE )=8.769 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1726.305 E(kin)=795.004 temperature=991.485 | | Etotal =931.302 grad(E)=99.938 E(BOND)=270.236 E(ANGL)=440.863 | | E(IMPR)=120.705 E(VDW )=17.277 E(CDIH)=57.157 E(NOE )=25.063 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1729.942 E(kin)=784.279 temperature=978.110 | | Etotal =945.663 grad(E)=102.152 E(BOND)=272.115 E(ANGL)=473.164 | | E(IMPR)=115.122 E(VDW )=16.246 E(CDIH)=50.123 E(NOE )=18.892 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1726.390 E(kin)=788.403 temperature=983.253 | | Etotal =937.987 grad(E)=100.089 E(BOND)=275.039 E(ANGL)=456.896 | | E(IMPR)=125.678 E(VDW )=16.727 E(CDIH)=42.911 E(NOE )=20.738 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1742.615 E(kin)=791.120 temperature=986.641 | | Etotal =951.495 grad(E)=103.404 E(BOND)=315.793 E(ANGL)=420.281 | | E(IMPR)=126.301 E(VDW )=20.367 E(CDIH)=44.812 E(NOE )=23.943 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1724.379 E(kin)=841.227 temperature=1049.132 | | Etotal =883.152 grad(E)=97.569 E(BOND)=275.527 E(ANGL)=381.603 | | E(IMPR)=139.535 E(VDW )=22.928 E(CDIH)=38.723 E(NOE )=24.836 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1732.249 E(kin)=795.372 temperature=991.944 | | Etotal =936.877 grad(E)=100.449 E(BOND)=313.190 E(ANGL)=432.773 | | E(IMPR)=105.660 E(VDW )=22.494 E(CDIH)=37.790 E(NOE )=24.969 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1728.257 E(kin)=793.373 temperature=989.451 | | Etotal =934.883 grad(E)=97.999 E(BOND)=322.153 E(ANGL)=411.670 | | E(IMPR)=111.710 E(VDW )=22.993 E(CDIH)=41.997 E(NOE )=24.360 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1717.130 E(kin)=782.788 temperature=976.250 | | Etotal =934.342 grad(E)=98.287 E(BOND)=261.641 E(ANGL)=470.607 | | E(IMPR)=121.879 E(VDW )=22.722 E(CDIH)=41.321 E(NOE )=16.171 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1727.159 E(kin)=826.402 temperature=1030.643 | | Etotal =900.757 grad(E)=96.757 E(BOND)=259.216 E(ANGL)=454.689 | | E(IMPR)=107.444 E(VDW )=20.882 E(CDIH)=39.424 E(NOE )=19.101 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1721.982 E(kin)=779.643 temperature=972.328 | | Etotal =942.339 grad(E)=100.889 E(BOND)=284.344 E(ANGL)=449.648 | | E(IMPR)=126.326 E(VDW )=20.541 E(CDIH)=40.104 E(NOE )=21.377 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1710.421 E(kin)=795.546 temperature=992.161 | | Etotal =914.875 grad(E)=101.912 E(BOND)=298.046 E(ANGL)=426.398 | | E(IMPR)=114.350 E(VDW )=19.681 E(CDIH)=35.121 E(NOE )=21.279 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1707.765 E(kin)=786.570 temperature=980.967 | | Etotal =921.194 grad(E)=102.460 E(BOND)=313.983 E(ANGL)=425.030 | | E(IMPR)=105.236 E(VDW )=17.688 E(CDIH)=34.292 E(NOE )=24.965 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1727.828 E(kin)=779.143 temperature=971.704 | | Etotal =948.685 grad(E)=100.176 E(BOND)=335.330 E(ANGL)=402.167 | | E(IMPR)=132.447 E(VDW )=16.278 E(CDIH)=35.308 E(NOE )=27.154 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1697.156 E(kin)=820.706 temperature=1023.539 | | Etotal =876.450 grad(E)=94.925 E(BOND)=292.677 E(ANGL)=405.257 | | E(IMPR)=105.720 E(VDW )=16.516 E(CDIH)=40.387 E(NOE )=15.894 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1705.737 E(kin)=782.980 temperature=976.490 | | Etotal =922.756 grad(E)=99.742 E(BOND)=295.606 E(ANGL)=443.684 | | E(IMPR)=121.510 E(VDW )=15.314 E(CDIH)=27.018 E(NOE )=19.624 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1718.615 E(kin)=815.748 temperature=1017.355 | | Etotal =902.867 grad(E)=98.469 E(BOND)=289.574 E(ANGL)=407.749 | | E(IMPR)=121.298 E(VDW )=15.058 E(CDIH)=33.869 E(NOE )=35.319 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1729.084 E(kin)=840.743 temperature=1048.528 | | Etotal =888.341 grad(E)=97.800 E(BOND)=271.563 E(ANGL)=412.784 | | E(IMPR)=130.685 E(VDW )=15.220 E(CDIH)=32.212 E(NOE )=25.879 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1705.817 E(kin)=763.312 temperature=951.961 | | Etotal =942.505 grad(E)=102.255 E(BOND)=280.920 E(ANGL)=480.640 | | E(IMPR)=110.296 E(VDW )=16.121 E(CDIH)=31.958 E(NOE )=22.570 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1715.837 E(kin)=796.477 temperature=993.322 | | Etotal =919.360 grad(E)=99.184 E(BOND)=281.062 E(ANGL)=450.303 | | E(IMPR)=124.266 E(VDW )=16.403 E(CDIH)=26.033 E(NOE )=21.294 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1694.782 E(kin)=814.750 temperature=1016.111 | | Etotal =880.032 grad(E)=95.722 E(BOND)=303.627 E(ANGL)=388.116 | | E(IMPR)=123.846 E(VDW )=16.716 E(CDIH)=29.175 E(NOE )=18.552 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1701.933 E(kin)=784.210 temperature=978.024 | | Etotal =917.723 grad(E)=99.131 E(BOND)=340.721 E(ANGL)=429.154 | | E(IMPR)=77.263 E(VDW )=16.686 E(CDIH)=29.720 E(NOE )=24.179 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1701.557 E(kin)=802.025 temperature=1000.241 | | Etotal =899.532 grad(E)=97.607 E(BOND)=293.375 E(ANGL)=423.921 | | E(IMPR)=121.230 E(VDW )=14.771 E(CDIH)=29.881 E(NOE )=16.354 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1687.299 E(kin)=803.880 temperature=1002.555 | | Etotal =883.418 grad(E)=94.340 E(BOND)=310.660 E(ANGL)=411.974 | | E(IMPR)=87.479 E(VDW )=14.089 E(CDIH)=30.819 E(NOE )=28.397 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1696.496 E(kin)=813.765 temperature=1014.883 | | Etotal =882.731 grad(E)=97.826 E(BOND)=311.080 E(ANGL)=406.433 | | E(IMPR)=98.518 E(VDW )=14.850 E(CDIH)=30.859 E(NOE )=20.991 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1685.633 E(kin)=819.574 temperature=1022.128 | | Etotal =866.059 grad(E)=97.610 E(BOND)=289.627 E(ANGL)=377.664 | | E(IMPR)=118.803 E(VDW )=13.924 E(CDIH)=31.357 E(NOE )=34.682 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1694.595 E(kin)=791.578 temperature=987.213 | | Etotal =903.016 grad(E)=97.373 E(BOND)=296.606 E(ANGL)=438.451 | | E(IMPR)=96.329 E(VDW )=15.019 E(CDIH)=30.049 E(NOE )=26.562 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1715.787 E(kin)=763.311 temperature=951.959 | | Etotal =952.477 grad(E)=103.452 E(BOND)=340.000 E(ANGL)=421.767 | | E(IMPR)=114.886 E(VDW )=16.127 E(CDIH)=37.541 E(NOE )=22.156 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1722.317 E(kin)=817.621 temperature=1019.692 | | Etotal =904.695 grad(E)=99.751 E(BOND)=323.872 E(ANGL)=378.988 | | E(IMPR)=117.802 E(VDW )=15.148 E(CDIH)=41.396 E(NOE )=27.489 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1738.464 E(kin)=830.213 temperature=1035.395 | | Etotal =908.251 grad(E)=100.065 E(BOND)=291.980 E(ANGL)=429.764 | | E(IMPR)=107.615 E(VDW )=14.519 E(CDIH)=37.692 E(NOE )=26.680 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1714.329 E(kin)=805.249 temperature=1004.262 | | Etotal =909.080 grad(E)=100.900 E(BOND)=321.011 E(ANGL)=402.276 | | E(IMPR)=114.253 E(VDW )=14.111 E(CDIH)=36.357 E(NOE )=21.072 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1706.119 E(kin)=824.602 temperature=1028.398 | | Etotal =881.517 grad(E)=100.640 E(BOND)=290.593 E(ANGL)=399.435 | | E(IMPR)=116.785 E(VDW )=13.173 E(CDIH)=39.884 E(NOE )=21.646 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1662.706 E(kin)=811.263 temperature=1011.763 | | Etotal =851.443 grad(E)=96.732 E(BOND)=248.528 E(ANGL)=436.166 | | E(IMPR)=103.129 E(VDW )=13.754 E(CDIH)=31.714 E(NOE )=18.152 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1675.613 E(kin)=774.414 temperature=965.806 | | Etotal =901.199 grad(E)=96.689 E(BOND)=298.186 E(ANGL)=440.170 | | E(IMPR)=101.552 E(VDW )=14.364 E(CDIH)=32.761 E(NOE )=14.165 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1691.260 E(kin)=829.221 temperature=1034.158 | | Etotal =862.040 grad(E)=95.164 E(BOND)=297.231 E(ANGL)=388.161 | | E(IMPR)=112.995 E(VDW )=15.031 E(CDIH)=27.889 E(NOE )=20.732 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1707.796 E(kin)=791.790 temperature=987.477 | | Etotal =916.006 grad(E)=100.559 E(BOND)=282.672 E(ANGL)=431.069 | | E(IMPR)=126.745 E(VDW )=15.536 E(CDIH)=33.117 E(NOE )=26.868 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1697.060 E(kin)=841.595 temperature=1049.591 | | Etotal =855.465 grad(E)=96.793 E(BOND)=267.732 E(ANGL)=398.027 | | E(IMPR)=107.582 E(VDW )=16.369 E(CDIH)=39.144 E(NOE )=26.612 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1695.972 E(kin)=820.715 temperature=1023.550 | | Etotal =875.258 grad(E)=97.967 E(BOND)=288.913 E(ANGL)=398.220 | | E(IMPR)=117.709 E(VDW )=16.723 E(CDIH)=38.260 E(NOE )=15.432 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1695.589 E(kin)=772.381 temperature=963.271 | | Etotal =923.207 grad(E)=101.698 E(BOND)=294.502 E(ANGL)=429.672 | | E(IMPR)=131.337 E(VDW )=17.160 E(CDIH)=34.491 E(NOE )=16.046 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1724.720 E(kin)=827.936 temperature=1032.557 | | Etotal =896.784 grad(E)=99.064 E(BOND)=304.850 E(ANGL)=415.561 | | E(IMPR)=101.628 E(VDW )=16.244 E(CDIH)=31.419 E(NOE )=27.082 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1684.512 E(kin)=772.653 temperature=963.610 | | Etotal =911.859 grad(E)=97.870 E(BOND)=288.197 E(ANGL)=387.971 | | E(IMPR)=163.547 E(VDW )=16.264 E(CDIH)=38.419 E(NOE )=17.461 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1710.489 E(kin)=794.495 temperature=990.850 | | Etotal =915.994 grad(E)=101.237 E(BOND)=266.192 E(ANGL)=472.698 | | E(IMPR)=103.922 E(VDW )=18.166 E(CDIH)=37.496 E(NOE )=17.520 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1726.299 E(kin)=793.881 temperature=990.084 | | Etotal =932.418 grad(E)=99.947 E(BOND)=317.390 E(ANGL)=429.274 | | E(IMPR)=110.289 E(VDW )=18.118 E(CDIH)=38.089 E(NOE )=19.258 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1712.976 E(kin)=827.772 temperature=1032.352 | | Etotal =885.204 grad(E)=98.942 E(BOND)=286.245 E(ANGL)=389.638 | | E(IMPR)=121.654 E(VDW )=19.081 E(CDIH)=42.075 E(NOE )=26.512 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1750.827 E(kin)=804.314 temperature=1003.096 | | Etotal =946.513 grad(E)=102.903 E(BOND)=330.009 E(ANGL)=392.496 | | E(IMPR)=132.818 E(VDW )=18.484 E(CDIH)=42.007 E(NOE )=30.700 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1702.927 E(kin)=777.524 temperature=969.685 | | Etotal =925.403 grad(E)=103.327 E(BOND)=314.863 E(ANGL)=410.648 | | E(IMPR)=115.252 E(VDW )=17.384 E(CDIH)=42.176 E(NOE )=25.080 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1705.301 E(kin)=826.772 temperature=1031.104 | | Etotal =878.529 grad(E)=94.775 E(BOND)=286.390 E(ANGL)=409.305 | | E(IMPR)=99.353 E(VDW )=18.212 E(CDIH)=44.703 E(NOE )=20.566 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1724.750 E(kin)=755.606 temperature=942.349 | | Etotal =969.144 grad(E)=102.781 E(BOND)=310.733 E(ANGL)=466.380 | | E(IMPR)=115.204 E(VDW )=17.841 E(CDIH)=39.429 E(NOE )=19.557 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1699.542 E(kin)=774.795 temperature=966.282 | | Etotal =924.747 grad(E)=99.250 E(BOND)=323.800 E(ANGL)=420.576 | | E(IMPR)=106.004 E(VDW )=18.363 E(CDIH)=33.034 E(NOE )=22.970 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1723.246 E(kin)=800.490 temperature=998.327 | | Etotal =922.756 grad(E)=99.305 E(BOND)=301.072 E(ANGL)=426.838 | | E(IMPR)=109.019 E(VDW )=17.189 E(CDIH)=36.521 E(NOE )=32.118 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1715.609 E(kin)=739.976 temperature=922.858 | | Etotal =975.633 grad(E)=103.783 E(BOND)=308.098 E(ANGL)=492.996 | | E(IMPR)=108.728 E(VDW )=18.442 E(CDIH)=30.900 E(NOE )=16.469 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1690.636 E(kin)=756.373 temperature=943.307 | | Etotal =934.263 grad(E)=99.269 E(BOND)=329.386 E(ANGL)=437.473 | | E(IMPR)=100.078 E(VDW )=18.951 E(CDIH)=31.128 E(NOE )=17.247 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1675.609 E(kin)=793.226 temperature=989.267 | | Etotal =882.383 grad(E)=96.105 E(BOND)=279.252 E(ANGL)=425.324 | | E(IMPR)=115.825 E(VDW )=19.069 E(CDIH)=25.516 E(NOE )=17.397 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1709.780 E(kin)=832.299 temperature=1037.997 | | Etotal =877.481 grad(E)=96.771 E(BOND)=310.469 E(ANGL)=418.970 | | E(IMPR)=78.249 E(VDW )=18.737 E(CDIH)=32.672 E(NOE )=18.384 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1689.796 E(kin)=794.420 temperature=990.757 | | Etotal =895.376 grad(E)=98.857 E(BOND)=287.154 E(ANGL)=453.641 | | E(IMPR)=84.472 E(VDW )=17.884 E(CDIH)=32.880 E(NOE )=19.346 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3040.110 E(kin)=800.108 temperature=997.851 | | Etotal =2240.002 grad(E)=115.851 E(BOND)=305.995 E(ANGL)=399.496 | | E(IMPR)=102.589 E(VDW )=11.736 E(CDIH)=1409.222 E(NOE )=10.964 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1613.264 E(kin)=804.454 temperature=1003.271 | | Etotal =808.809 grad(E)=76.657 E(BOND)=197.734 E(ANGL)=389.346 | | E(IMPR)=79.974 E(VDW )=13.387 E(CDIH)=43.706 E(NOE )=84.662 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05607 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1617.888 E(kin)=804.454 temperature=1003.271 | | Etotal =813.433 grad(E)=76.657 E(BOND)=197.734 E(ANGL)=389.346 | | E(IMPR)=79.974 E(VDW )=18.011 E(CDIH)=43.706 E(NOE )=84.662 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1530.659 E(kin)=742.564 temperature=926.084 | | Etotal =788.095 grad(E)=77.921 E(BOND)=189.110 E(ANGL)=351.648 | | E(IMPR)=107.192 E(VDW )=14.368 E(CDIH)=41.381 E(NOE )=84.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02898 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1535.368 E(kin)=742.564 temperature=926.084 | | Etotal =792.805 grad(E)=77.925 E(BOND)=189.110 E(ANGL)=351.648 | | E(IMPR)=107.192 E(VDW )=19.078 E(CDIH)=41.381 E(NOE )=84.396 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1428.291 E(kin)=662.657 temperature=826.430 | | Etotal =765.633 grad(E)=79.191 E(BOND)=225.236 E(ANGL)=322.989 | | E(IMPR)=96.726 E(VDW )=19.550 E(CDIH)=36.084 E(NOE )=65.048 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972270 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1434.861 E(kin)=662.657 temperature=826.430 | | Etotal =772.203 grad(E)=79.195 E(BOND)=225.236 E(ANGL)=322.989 | | E(IMPR)=96.726 E(VDW )=26.120 E(CDIH)=36.084 E(NOE )=65.048 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1353.462 E(kin)=611.424 temperature=762.534 | | Etotal =742.038 grad(E)=74.830 E(BOND)=208.941 E(ANGL)=333.996 | | E(IMPR)=75.605 E(VDW )=21.577 E(CDIH)=43.820 E(NOE )=58.099 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.953168 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1360.405 E(kin)=611.424 temperature=762.534 | | Etotal =748.981 grad(E)=74.833 E(BOND)=208.941 E(ANGL)=333.996 | | E(IMPR)=75.605 E(VDW )=28.520 E(CDIH)=43.820 E(NOE )=58.099 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1266.682 E(kin)=611.433 temperature=762.545 | | Etotal =655.249 grad(E)=72.458 E(BOND)=187.322 E(ANGL)=296.133 | | E(IMPR)=70.275 E(VDW )=33.596 E(CDIH)=16.570 E(NOE )=51.354 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01673 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1277.915 E(kin)=611.433 temperature=762.545 | | Etotal =666.483 grad(E)=72.458 E(BOND)=187.322 E(ANGL)=296.133 | | E(IMPR)=70.275 E(VDW )=44.830 E(CDIH)=16.570 E(NOE )=51.354 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1189.500 E(kin)=579.836 temperature=723.140 | | Etotal =609.663 grad(E)=72.488 E(BOND)=160.968 E(ANGL)=278.677 | | E(IMPR)=63.925 E(VDW )=29.772 E(CDIH)=13.694 E(NOE )=62.627 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03306 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1199.044 E(kin)=579.836 temperature=723.140 | | Etotal =619.207 grad(E)=72.489 E(BOND)=160.968 E(ANGL)=278.677 | | E(IMPR)=63.925 E(VDW )=39.317 E(CDIH)=13.694 E(NOE )=62.627 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1180.024 E(kin)=524.901 temperature=654.627 | | Etotal =655.123 grad(E)=73.765 E(BOND)=190.285 E(ANGL)=264.084 | | E(IMPR)=60.754 E(VDW )=42.196 E(CDIH)=36.375 E(NOE )=61.429 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00712 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1193.228 E(kin)=524.901 temperature=654.627 | | Etotal =668.327 grad(E)=73.778 E(BOND)=190.285 E(ANGL)=264.084 | | E(IMPR)=60.754 E(VDW )=55.400 E(CDIH)=36.375 E(NOE )=61.429 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1084.373 E(kin)=465.716 temperature=580.815 | | Etotal =618.657 grad(E)=74.953 E(BOND)=179.683 E(ANGL)=253.624 | | E(IMPR)=61.574 E(VDW )=30.957 E(CDIH)=14.908 E(NOE )=77.912 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968026 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1092.887 E(kin)=465.716 temperature=580.815 | | Etotal =627.171 grad(E)=74.957 E(BOND)=179.683 E(ANGL)=253.624 | | E(IMPR)=61.574 E(VDW )=39.471 E(CDIH)=14.908 E(NOE )=77.912 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1002.093 E(kin)=447.797 temperature=558.468 | | Etotal =554.296 grad(E)=70.183 E(BOND)=146.637 E(ANGL)=233.301 | | E(IMPR)=59.662 E(VDW )=39.958 E(CDIH)=22.010 E(NOE )=52.728 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01540 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1013.867 E(kin)=447.797 temperature=558.468 | | Etotal =566.070 grad(E)=70.187 E(BOND)=146.637 E(ANGL)=233.301 | | E(IMPR)=59.662 E(VDW )=51.732 E(CDIH)=22.010 E(NOE )=52.728 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=937.846 E(kin)=392.030 temperature=488.918 | | Etotal =545.816 grad(E)=70.344 E(BOND)=142.158 E(ANGL)=225.120 | | E(IMPR)=63.762 E(VDW )=37.022 E(CDIH)=20.312 E(NOE )=57.443 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977836 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=946.878 E(kin)=392.030 temperature=488.918 | | Etotal =554.848 grad(E)=70.334 E(BOND)=142.158 E(ANGL)=225.120 | | E(IMPR)=63.762 E(VDW )=46.055 E(CDIH)=20.312 E(NOE )=57.443 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=825.758 E(kin)=349.814 temperature=436.268 | | Etotal =475.944 grad(E)=63.024 E(BOND)=113.260 E(ANGL)=194.182 | | E(IMPR)=48.504 E(VDW )=33.780 E(CDIH)=21.662 E(NOE )=64.556 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969485 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=833.057 E(kin)=349.814 temperature=436.268 | | Etotal =483.243 grad(E)=63.051 E(BOND)=113.260 E(ANGL)=194.182 | | E(IMPR)=48.504 E(VDW )=41.079 E(CDIH)=21.662 E(NOE )=64.556 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=754.667 E(kin)=320.562 temperature=399.788 | | Etotal =434.105 grad(E)=61.210 E(BOND)=106.173 E(ANGL)=176.425 | | E(IMPR)=38.670 E(VDW )=33.198 E(CDIH)=24.122 E(NOE )=55.516 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999469 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=761.459 E(kin)=320.562 temperature=399.788 | | Etotal =440.897 grad(E)=61.231 E(BOND)=106.173 E(ANGL)=176.425 | | E(IMPR)=38.670 E(VDW )=39.990 E(CDIH)=24.122 E(NOE )=55.516 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=677.588 E(kin)=278.083 temperature=346.810 | | Etotal =399.505 grad(E)=59.320 E(BOND)=92.099 E(ANGL)=159.661 | | E(IMPR)=37.612 E(VDW )=28.222 E(CDIH)=21.004 E(NOE )=60.906 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990886 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=681.670 E(kin)=278.083 temperature=346.810 | | Etotal =403.587 grad(E)=59.352 E(BOND)=92.099 E(ANGL)=159.661 | | E(IMPR)=37.612 E(VDW )=32.304 E(CDIH)=21.004 E(NOE )=60.906 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=604.295 E(kin)=238.572 temperature=297.533 | | Etotal =365.723 grad(E)=55.876 E(BOND)=89.332 E(ANGL)=131.066 | | E(IMPR)=43.173 E(VDW )=19.980 E(CDIH)=11.016 E(NOE )=71.156 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991778 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=605.767 E(kin)=238.572 temperature=297.533 | | Etotal =367.195 grad(E)=55.905 E(BOND)=89.332 E(ANGL)=131.066 | | E(IMPR)=43.173 E(VDW )=21.453 E(CDIH)=11.016 E(NOE )=71.156 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=509.855 E(kin)=208.272 temperature=259.745 | | Etotal =301.584 grad(E)=50.091 E(BOND)=71.157 E(ANGL)=107.784 | | E(IMPR)=36.549 E(VDW )=14.755 E(CDIH)=6.622 E(NOE )=64.716 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03898 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=509.387 E(kin)=208.272 temperature=259.745 | | Etotal =301.115 grad(E)=50.129 E(BOND)=71.157 E(ANGL)=107.784 | | E(IMPR)=36.549 E(VDW )=14.286 E(CDIH)=6.622 E(NOE )=64.716 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=422.769 E(kin)=159.291 temperature=198.659 | | Etotal =263.478 grad(E)=42.713 E(BOND)=62.508 E(ANGL)=87.962 | | E(IMPR)=25.663 E(VDW )=11.050 E(CDIH)=19.197 E(NOE )=57.098 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993294 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=421.865 E(kin)=159.291 temperature=198.659 | | Etotal =262.574 grad(E)=42.702 E(BOND)=62.508 E(ANGL)=87.962 | | E(IMPR)=25.663 E(VDW )=10.146 E(CDIH)=19.197 E(NOE )=57.098 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.953 E(kin)=123.053 temperature=153.465 | | Etotal =224.900 grad(E)=38.583 E(BOND)=48.609 E(ANGL)=78.280 | | E(IMPR)=19.385 E(VDW )=7.471 E(CDIH)=12.049 E(NOE )=59.106 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02310 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.975 E(kin)=123.053 temperature=153.465 | | Etotal =223.922 grad(E)=38.585 E(BOND)=48.609 E(ANGL)=78.280 | | E(IMPR)=19.385 E(VDW )=6.493 E(CDIH)=12.049 E(NOE )=59.106 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.058 E(kin)=78.891 temperature=98.388 | | Etotal =184.168 grad(E)=32.101 E(BOND)=36.178 E(ANGL)=58.275 | | E(IMPR)=13.285 E(VDW )=5.004 E(CDIH)=10.311 E(NOE )=61.113 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983881 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =130.973 grad(E)=3.037 E(BOND)=4.779 E(ANGL)=22.215 | | E(IMPR)=5.166 E(VDW )=26.418 E(CDIH)=10.813 E(NOE )=61.580 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =125.594 grad(E)=1.773 E(BOND)=4.376 E(ANGL)=21.716 | | E(IMPR)=4.500 E(VDW )=22.665 E(CDIH)=10.326 E(NOE )=62.011 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =122.550 grad(E)=1.750 E(BOND)=4.194 E(ANGL)=20.733 | | E(IMPR)=3.867 E(VDW )=21.196 E(CDIH)=9.852 E(NOE )=62.708 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =120.468 grad(E)=1.323 E(BOND)=4.297 E(ANGL)=20.115 | | E(IMPR)=3.935 E(VDW )=19.787 E(CDIH)=8.918 E(NOE )=63.416 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =119.170 grad(E)=1.143 E(BOND)=4.070 E(ANGL)=19.447 | | E(IMPR)=3.708 E(VDW )=19.187 E(CDIH)=8.932 E(NOE )=63.827 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =118.164 grad(E)=0.798 E(BOND)=3.966 E(ANGL)=19.133 | | E(IMPR)=3.691 E(VDW )=18.135 E(CDIH)=9.040 E(NOE )=64.198 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =117.248 grad(E)=1.025 E(BOND)=3.884 E(ANGL)=19.000 | | E(IMPR)=3.592 E(VDW )=17.161 E(CDIH)=9.103 E(NOE )=64.509 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =116.480 grad(E)=0.634 E(BOND)=3.605 E(ANGL)=19.007 | | E(IMPR)=3.499 E(VDW )=17.032 E(CDIH)=8.970 E(NOE )=64.367 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =115.948 grad(E)=0.799 E(BOND)=3.694 E(ANGL)=18.940 | | E(IMPR)=3.656 E(VDW )=16.579 E(CDIH)=8.937 E(NOE )=64.142 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =115.443 grad(E)=0.690 E(BOND)=3.743 E(ANGL)=18.631 | | E(IMPR)=3.694 E(VDW )=16.757 E(CDIH)=8.751 E(NOE )=63.866 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =115.030 grad(E)=0.682 E(BOND)=3.801 E(ANGL)=18.708 | | E(IMPR)=3.790 E(VDW )=16.920 E(CDIH)=8.966 E(NOE )=62.844 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =114.687 grad(E)=0.536 E(BOND)=3.744 E(ANGL)=18.898 | | E(IMPR)=3.756 E(VDW )=16.402 E(CDIH)=9.454 E(NOE )=62.434 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.420 grad(E)=0.523 E(BOND)=3.708 E(ANGL)=18.778 | | E(IMPR)=3.693 E(VDW )=16.105 E(CDIH)=9.603 E(NOE )=62.533 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =114.206 grad(E)=0.529 E(BOND)=3.754 E(ANGL)=18.588 | | E(IMPR)=3.631 E(VDW )=16.064 E(CDIH)=9.423 E(NOE )=62.747 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =114.017 grad(E)=0.488 E(BOND)=3.692 E(ANGL)=18.392 | | E(IMPR)=3.592 E(VDW )=16.489 E(CDIH)=9.289 E(NOE )=62.562 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =113.805 grad(E)=0.400 E(BOND)=3.705 E(ANGL)=18.342 | | E(IMPR)=3.557 E(VDW )=16.814 E(CDIH)=9.144 E(NOE )=62.243 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0001 ----------------------- | Etotal =113.624 grad(E)=0.413 E(BOND)=3.794 E(ANGL)=18.432 | | E(IMPR)=3.563 E(VDW )=16.782 E(CDIH)=9.280 E(NOE )=61.774 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =113.459 grad(E)=0.397 E(BOND)=3.682 E(ANGL)=18.716 | | E(IMPR)=3.510 E(VDW )=16.507 E(CDIH)=9.645 E(NOE )=61.398 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0001 ----------------------- | Etotal =113.302 grad(E)=0.452 E(BOND)=3.610 E(ANGL)=18.725 | | E(IMPR)=3.491 E(VDW )=16.382 E(CDIH)=9.837 E(NOE )=61.256 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =113.107 grad(E)=0.377 E(BOND)=3.604 E(ANGL)=18.521 | | E(IMPR)=3.518 E(VDW )=16.535 E(CDIH)=9.840 E(NOE )=61.090 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.907 grad(E)=0.495 E(BOND)=3.656 E(ANGL)=18.540 | | E(IMPR)=3.613 E(VDW )=16.746 E(CDIH)=9.943 E(NOE )=60.408 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =112.707 grad(E)=0.615 E(BOND)=3.561 E(ANGL)=18.476 | | E(IMPR)=3.582 E(VDW )=16.626 E(CDIH)=9.753 E(NOE )=60.709 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =112.427 grad(E)=0.853 E(BOND)=3.290 E(ANGL)=18.549 | | E(IMPR)=3.409 E(VDW )=16.548 E(CDIH)=9.179 E(NOE )=61.453 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.932 grad(E)=0.473 E(BOND)=3.249 E(ANGL)=18.723 | | E(IMPR)=3.493 E(VDW )=16.109 E(CDIH)=8.966 E(NOE )=61.392 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =111.709 grad(E)=0.437 E(BOND)=3.290 E(ANGL)=18.740 | | E(IMPR)=3.632 E(VDW )=16.188 E(CDIH)=9.535 E(NOE )=60.325 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.487 grad(E)=0.481 E(BOND)=3.655 E(ANGL)=18.597 | | E(IMPR)=3.692 E(VDW )=16.066 E(CDIH)=10.180 E(NOE )=59.298 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =111.295 grad(E)=0.572 E(BOND)=3.833 E(ANGL)=18.439 | | E(IMPR)=3.642 E(VDW )=16.120 E(CDIH)=10.356 E(NOE )=58.905 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =111.111 grad(E)=0.425 E(BOND)=3.754 E(ANGL)=18.648 | | E(IMPR)=3.525 E(VDW )=15.925 E(CDIH)=10.419 E(NOE )=58.842 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =110.947 grad(E)=0.427 E(BOND)=3.607 E(ANGL)=18.555 | | E(IMPR)=3.561 E(VDW )=15.785 E(CDIH)=10.475 E(NOE )=58.964 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.784 grad(E)=0.590 E(BOND)=3.449 E(ANGL)=18.458 | | E(IMPR)=3.500 E(VDW )=15.919 E(CDIH)=10.443 E(NOE )=59.014 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.636 grad(E)=0.420 E(BOND)=3.540 E(ANGL)=18.479 | | E(IMPR)=3.547 E(VDW )=16.065 E(CDIH)=10.476 E(NOE )=58.529 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.431 grad(E)=0.598 E(BOND)=3.675 E(ANGL)=18.363 | | E(IMPR)=3.578 E(VDW )=15.982 E(CDIH)=10.703 E(NOE )=58.129 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =110.155 grad(E)=0.499 E(BOND)=3.678 E(ANGL)=18.323 | | E(IMPR)=3.627 E(VDW )=15.576 E(CDIH)=10.606 E(NOE )=58.345 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =109.961 grad(E)=0.447 E(BOND)=3.670 E(ANGL)=18.274 | | E(IMPR)=3.601 E(VDW )=15.346 E(CDIH)=10.759 E(NOE )=58.311 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =109.828 grad(E)=0.351 E(BOND)=3.608 E(ANGL)=18.217 | | E(IMPR)=3.563 E(VDW )=15.324 E(CDIH)=10.862 E(NOE )=58.253 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =109.720 grad(E)=0.282 E(BOND)=3.681 E(ANGL)=18.067 | | E(IMPR)=3.575 E(VDW )=15.321 E(CDIH)=10.823 E(NOE )=58.252 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =109.660 grad(E)=0.243 E(BOND)=3.677 E(ANGL)=18.010 | | E(IMPR)=3.578 E(VDW )=15.354 E(CDIH)=10.752 E(NOE )=58.288 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =109.599 grad(E)=0.237 E(BOND)=3.603 E(ANGL)=18.003 | | E(IMPR)=3.545 E(VDW )=15.296 E(CDIH)=10.722 E(NOE )=58.430 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =109.518 grad(E)=0.326 E(BOND)=3.527 E(ANGL)=17.946 | | E(IMPR)=3.462 E(VDW )=15.258 E(CDIH)=10.667 E(NOE )=58.658 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =109.434 grad(E)=0.299 E(BOND)=3.482 E(ANGL)=17.935 | | E(IMPR)=3.383 E(VDW )=15.257 E(CDIH)=10.831 E(NOE )=58.546 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.099 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.099 E(NOE)= 42.461 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.849525E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.655 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.410 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.048 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.714 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.722 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.72173 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.357780E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.487 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.487248 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.394 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.394091 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_87.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_87.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 88.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.141663964E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.02456 -0.31419 -0.12441 ang. mom. [amu A/ps] : -20295.97846 -27387.41461 -11870.52288 kin. ener. [Kcal/mol] : 3.69037 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1634.290 E(kin)=854.762 temperature=1066.012 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1937.118 E(kin)=802.544 temperature=1000.888 | | Etotal =1134.574 grad(E)=61.467 E(BOND)=251.833 E(ANGL)=346.215 | | E(IMPR)=87.085 E(VDW )=11.180 E(CDIH)=141.851 E(NOE )=296.409 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1871.745 E(kin)=803.638 temperature=1002.253 | | Etotal =1068.107 grad(E)=58.815 E(BOND)=236.617 E(ANGL)=349.548 | | E(IMPR)=78.204 E(VDW )=13.966 E(CDIH)=107.183 E(NOE )=282.588 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1745.169 E(kin)=823.725 temperature=1027.304 | | Etotal =921.444 grad(E)=55.753 E(BOND)=209.295 E(ANGL)=344.414 | | E(IMPR)=65.879 E(VDW )=16.374 E(CDIH)=95.693 E(NOE )=189.789 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1767.720 E(kin)=791.628 temperature=987.274 | | Etotal =976.093 grad(E)=60.109 E(BOND)=229.667 E(ANGL)=338.776 | | E(IMPR)=105.741 E(VDW )=16.728 E(CDIH)=106.348 E(NOE )=178.832 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1776.922 E(kin)=805.728 temperature=1004.859 | | Etotal =971.194 grad(E)=58.590 E(BOND)=232.471 E(ANGL)=365.884 | | E(IMPR)=109.081 E(VDW )=17.391 E(CDIH)=86.219 E(NOE )=160.147 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1730.066 E(kin)=798.864 temperature=996.299 | | Etotal =931.202 grad(E)=56.824 E(BOND)=207.154 E(ANGL)=361.823 | | E(IMPR)=101.046 E(VDW )=21.141 E(CDIH)=80.291 E(NOE )=159.746 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1704.406 E(kin)=788.687 temperature=983.607 | | Etotal =915.719 grad(E)=56.861 E(BOND)=170.155 E(ANGL)=408.714 | | E(IMPR)=78.216 E(VDW )=22.977 E(CDIH)=95.225 E(NOE )=140.432 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1737.703 E(kin)=822.752 temperature=1026.091 | | Etotal =914.951 grad(E)=58.653 E(BOND)=202.384 E(ANGL)=342.850 | | E(IMPR)=112.777 E(VDW )=18.536 E(CDIH)=103.473 E(NOE )=134.932 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1701.139 E(kin)=791.752 temperature=987.429 | | Etotal =909.387 grad(E)=54.275 E(BOND)=177.097 E(ANGL)=389.183 | | E(IMPR)=104.130 E(VDW )=17.769 E(CDIH)=85.223 E(NOE )=135.986 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1691.598 E(kin)=859.560 temperature=1071.996 | | Etotal =832.038 grad(E)=53.832 E(BOND)=183.183 E(ANGL)=298.743 | | E(IMPR)=112.388 E(VDW )=16.858 E(CDIH)=103.490 E(NOE )=117.376 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1673.592 E(kin)=824.978 temperature=1028.867 | | Etotal =848.614 grad(E)=53.567 E(BOND)=167.532 E(ANGL)=301.722 | | E(IMPR)=93.571 E(VDW )=18.551 E(CDIH)=130.736 E(NOE )=136.502 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1728.951 E(kin)=811.755 temperature=1012.376 | | Etotal =917.195 grad(E)=55.764 E(BOND)=228.645 E(ANGL)=359.576 | | E(IMPR)=73.943 E(VDW )=18.995 E(CDIH)=123.108 E(NOE )=112.928 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1619.531 E(kin)=851.175 temperature=1061.538 | | Etotal =768.357 grad(E)=54.581 E(BOND)=188.731 E(ANGL)=326.618 | | E(IMPR)=73.445 E(VDW )=14.606 E(CDIH)=75.421 E(NOE )=89.535 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1492.314 E(kin)=855.240 temperature=1066.608 | | Etotal =637.074 grad(E)=50.861 E(BOND)=162.056 E(ANGL)=298.776 | | E(IMPR)=76.241 E(VDW )=15.205 E(CDIH)=51.302 E(NOE )=33.494 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1493.922 E(kin)=758.387 temperature=945.818 | | Etotal =735.535 grad(E)=54.258 E(BOND)=185.239 E(ANGL)=355.813 | | E(IMPR)=84.817 E(VDW )=16.602 E(CDIH)=75.862 E(NOE )=17.203 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1475.313 E(kin)=828.502 temperature=1033.261 | | Etotal =646.812 grad(E)=51.780 E(BOND)=188.997 E(ANGL)=293.581 | | E(IMPR)=71.938 E(VDW )=15.690 E(CDIH)=54.293 E(NOE )=22.313 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1401.918 E(kin)=761.763 temperature=950.029 | | Etotal =640.154 grad(E)=51.161 E(BOND)=186.042 E(ANGL)=290.174 | | E(IMPR)=64.227 E(VDW )=16.493 E(CDIH)=52.296 E(NOE )=30.922 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1523.988 E(kin)=814.630 temperature=1015.961 | | Etotal =709.358 grad(E)=54.315 E(BOND)=188.109 E(ANGL)=305.687 | | E(IMPR)=73.891 E(VDW )=19.703 E(CDIH)=75.639 E(NOE )=46.329 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1496.194 E(kin)=790.361 temperature=985.694 | | Etotal =705.834 grad(E)=53.907 E(BOND)=190.182 E(ANGL)=350.959 | | E(IMPR)=72.950 E(VDW )=18.625 E(CDIH)=51.207 E(NOE )=21.911 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1533.200 E(kin)=782.092 temperature=975.381 | | Etotal =751.109 grad(E)=54.665 E(BOND)=198.642 E(ANGL)=337.342 | | E(IMPR)=91.381 E(VDW )=22.179 E(CDIH)=60.328 E(NOE )=41.237 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1497.163 E(kin)=832.619 temperature=1038.397 | | Etotal =664.544 grad(E)=52.636 E(BOND)=158.359 E(ANGL)=339.936 | | E(IMPR)=74.963 E(VDW )=23.364 E(CDIH)=56.331 E(NOE )=11.591 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1494.986 E(kin)=829.865 temperature=1034.962 | | Etotal =665.121 grad(E)=52.680 E(BOND)=160.982 E(ANGL)=282.535 | | E(IMPR)=87.337 E(VDW )=25.063 E(CDIH)=95.097 E(NOE )=14.106 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1565.084 E(kin)=797.541 temperature=994.649 | | Etotal =767.543 grad(E)=56.064 E(BOND)=192.467 E(ANGL)=324.390 | | E(IMPR)=106.953 E(VDW )=25.505 E(CDIH)=102.810 E(NOE )=15.417 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1538.322 E(kin)=805.428 temperature=1004.485 | | Etotal =732.895 grad(E)=54.357 E(BOND)=177.378 E(ANGL)=364.040 | | E(IMPR)=80.216 E(VDW )=24.544 E(CDIH)=73.909 E(NOE )=12.808 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1575.783 E(kin)=816.343 temperature=1018.097 | | Etotal =759.441 grad(E)=56.227 E(BOND)=171.794 E(ANGL)=359.596 | | E(IMPR)=86.457 E(VDW )=24.512 E(CDIH)=76.970 E(NOE )=40.112 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1548.140 E(kin)=802.813 temperature=1001.224 | | Etotal =745.327 grad(E)=54.741 E(BOND)=193.722 E(ANGL)=362.734 | | E(IMPR)=65.158 E(VDW )=24.709 E(CDIH)=90.033 E(NOE )=8.971 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1538.491 E(kin)=782.258 temperature=975.589 | | Etotal =756.233 grad(E)=56.186 E(BOND)=203.663 E(ANGL)=350.244 | | E(IMPR)=82.888 E(VDW )=28.262 E(CDIH)=77.263 E(NOE )=13.913 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1564.754 E(kin)=814.622 temperature=1015.951 | | Etotal =750.132 grad(E)=56.524 E(BOND)=205.197 E(ANGL)=375.749 | | E(IMPR)=78.379 E(VDW )=28.058 E(CDIH)=42.082 E(NOE )=20.667 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1543.437 E(kin)=823.585 temperature=1027.129 | | Etotal =719.852 grad(E)=54.644 E(BOND)=179.578 E(ANGL)=365.948 | | E(IMPR)=75.838 E(VDW )=30.437 E(CDIH)=47.072 E(NOE )=20.979 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1578.014 E(kin)=812.812 temperature=1013.694 | | Etotal =765.202 grad(E)=56.454 E(BOND)=221.788 E(ANGL)=333.140 | | E(IMPR)=110.787 E(VDW )=32.825 E(CDIH)=51.866 E(NOE )=14.796 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1562.661 E(kin)=748.528 temperature=933.523 | | Etotal =814.133 grad(E)=55.109 E(BOND)=194.697 E(ANGL)=428.394 | | E(IMPR)=88.213 E(VDW )=32.040 E(CDIH)=46.222 E(NOE )=24.567 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1564.194 E(kin)=796.504 temperature=993.356 | | Etotal =767.690 grad(E)=54.833 E(BOND)=176.210 E(ANGL)=395.268 | | E(IMPR)=93.129 E(VDW )=35.350 E(CDIH)=48.378 E(NOE )=19.356 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1559.296 E(kin)=743.512 temperature=927.267 | | Etotal =815.784 grad(E)=56.438 E(BOND)=202.488 E(ANGL)=437.008 | | E(IMPR)=81.293 E(VDW )=38.613 E(CDIH)=31.603 E(NOE )=24.779 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1595.690 E(kin)=806.318 temperature=1005.595 | | Etotal =789.372 grad(E)=59.347 E(BOND)=248.512 E(ANGL)=333.325 | | E(IMPR)=83.203 E(VDW )=38.012 E(CDIH)=50.505 E(NOE )=35.814 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1580.266 E(kin)=782.225 temperature=975.548 | | Etotal =798.040 grad(E)=56.188 E(BOND)=225.701 E(ANGL)=364.295 | | E(IMPR)=75.449 E(VDW )=39.837 E(CDIH)=50.179 E(NOE )=42.579 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1620.705 E(kin)=810.190 temperature=1010.424 | | Etotal =810.515 grad(E)=59.155 E(BOND)=205.055 E(ANGL)=386.277 | | E(IMPR)=109.524 E(VDW )=42.835 E(CDIH)=33.260 E(NOE )=33.563 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1613.239 E(kin)=811.956 temperature=1012.627 | | Etotal =801.283 grad(E)=53.662 E(BOND)=199.392 E(ANGL)=389.133 | | E(IMPR)=102.746 E(VDW )=41.102 E(CDIH)=44.651 E(NOE )=24.258 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1617.633 E(kin)=771.421 temperature=962.073 | | Etotal =846.212 grad(E)=59.668 E(BOND)=232.251 E(ANGL)=390.284 | | E(IMPR)=98.737 E(VDW )=44.950 E(CDIH)=55.830 E(NOE )=24.159 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1608.866 E(kin)=810.497 temperature=1010.807 | | Etotal =798.370 grad(E)=58.664 E(BOND)=216.532 E(ANGL)=357.112 | | E(IMPR)=91.930 E(VDW )=47.446 E(CDIH)=62.650 E(NOE )=22.700 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1613.622 E(kin)=793.237 temperature=989.282 | | Etotal =820.385 grad(E)=57.000 E(BOND)=180.966 E(ANGL)=388.807 | | E(IMPR)=78.018 E(VDW )=46.844 E(CDIH)=86.142 E(NOE )=39.608 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1605.206 E(kin)=828.375 temperature=1033.104 | | Etotal =776.831 grad(E)=60.246 E(BOND)=222.199 E(ANGL)=351.910 | | E(IMPR)=72.648 E(VDW )=46.914 E(CDIH)=52.756 E(NOE )=30.405 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1552.157 E(kin)=808.163 temperature=1007.896 | | Etotal =743.994 grad(E)=60.382 E(BOND)=194.108 E(ANGL)=358.485 | | E(IMPR)=78.443 E(VDW )=46.396 E(CDIH)=42.143 E(NOE )=24.418 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1610.681 E(kin)=789.346 temperature=984.429 | | Etotal =821.335 grad(E)=60.129 E(BOND)=200.429 E(ANGL)=400.707 | | E(IMPR)=86.536 E(VDW )=50.394 E(CDIH)=51.373 E(NOE )=31.897 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1615.003 E(kin)=821.315 temperature=1024.299 | | Etotal =793.688 grad(E)=58.644 E(BOND)=226.936 E(ANGL)=324.491 | | E(IMPR)=94.166 E(VDW )=51.499 E(CDIH)=55.565 E(NOE )=41.032 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1623.746 E(kin)=832.140 temperature=1037.799 | | Etotal =791.606 grad(E)=60.455 E(BOND)=246.805 E(ANGL)=309.493 | | E(IMPR)=98.433 E(VDW )=54.738 E(CDIH)=51.946 E(NOE )=30.191 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1610.550 E(kin)=791.222 temperature=986.768 | | Etotal =819.328 grad(E)=60.074 E(BOND)=235.273 E(ANGL)=361.706 | | E(IMPR)=100.355 E(VDW )=55.875 E(CDIH)=35.070 E(NOE )=31.050 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1613.338 E(kin)=819.029 temperature=1021.448 | | Etotal =794.309 grad(E)=58.607 E(BOND)=216.493 E(ANGL)=372.842 | | E(IMPR)=91.260 E(VDW )=53.058 E(CDIH)=35.387 E(NOE )=25.269 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1598.355 E(kin)=817.035 temperature=1018.961 | | Etotal =781.320 grad(E)=61.088 E(BOND)=225.672 E(ANGL)=346.986 | | E(IMPR)=99.960 E(VDW )=52.508 E(CDIH)=28.765 E(NOE )=27.430 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1581.679 E(kin)=826.655 temperature=1030.959 | | Etotal =755.023 grad(E)=58.527 E(BOND)=240.339 E(ANGL)=325.799 | | E(IMPR)=76.872 E(VDW )=51.931 E(CDIH)=35.563 E(NOE )=24.519 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1590.205 E(kin)=837.649 temperature=1044.669 | | Etotal =752.556 grad(E)=57.024 E(BOND)=186.527 E(ANGL)=362.741 | | E(IMPR)=75.708 E(VDW )=55.921 E(CDIH)=38.186 E(NOE )=33.474 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1625.222 E(kin)=761.428 temperature=949.611 | | Etotal =863.794 grad(E)=62.788 E(BOND)=245.197 E(ANGL)=401.394 | | E(IMPR)=85.718 E(VDW )=60.704 E(CDIH)=32.717 E(NOE )=38.064 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1619.294 E(kin)=834.698 temperature=1040.990 | | Etotal =784.595 grad(E)=59.265 E(BOND)=219.315 E(ANGL)=381.771 | | E(IMPR)=74.724 E(VDW )=57.152 E(CDIH)=22.551 E(NOE )=29.083 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1641.356 E(kin)=803.479 temperature=1002.055 | | Etotal =837.877 grad(E)=63.731 E(BOND)=253.196 E(ANGL)=383.332 | | E(IMPR)=74.123 E(VDW )=49.066 E(CDIH)=22.364 E(NOE )=55.795 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1572.511 E(kin)=804.607 temperature=1003.461 | | Etotal =767.904 grad(E)=61.211 E(BOND)=244.660 E(ANGL)=350.832 | | E(IMPR)=71.164 E(VDW )=44.607 E(CDIH)=23.293 E(NOE )=33.348 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1575.550 E(kin)=787.036 temperature=981.548 | | Etotal =788.514 grad(E)=58.790 E(BOND)=225.462 E(ANGL)=388.447 | | E(IMPR)=86.893 E(VDW )=41.401 E(CDIH)=31.722 E(NOE )=14.589 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1604.923 E(kin)=801.844 temperature=1000.015 | | Etotal =803.080 grad(E)=61.044 E(BOND)=240.925 E(ANGL)=400.833 | | E(IMPR)=63.697 E(VDW )=39.161 E(CDIH)=44.808 E(NOE )=13.655 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1602.873 E(kin)=835.185 temperature=1041.596 | | Etotal =767.688 grad(E)=62.806 E(BOND)=260.333 E(ANGL)=338.220 | | E(IMPR)=76.788 E(VDW )=33.378 E(CDIH)=38.942 E(NOE )=20.027 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1564.823 E(kin)=829.475 temperature=1034.476 | | Etotal =735.348 grad(E)=59.582 E(BOND)=215.636 E(ANGL)=368.434 | | E(IMPR)=57.843 E(VDW )=30.636 E(CDIH)=33.731 E(NOE )=29.068 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1557.732 E(kin)=814.746 temperature=1016.106 | | Etotal =742.986 grad(E)=60.336 E(BOND)=248.620 E(ANGL)=332.344 | | E(IMPR)=72.009 E(VDW )=29.200 E(CDIH)=29.323 E(NOE )=31.490 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1582.654 E(kin)=806.995 temperature=1006.439 | | Etotal =775.660 grad(E)=62.928 E(BOND)=256.904 E(ANGL)=346.204 | | E(IMPR)=76.235 E(VDW )=28.061 E(CDIH)=32.742 E(NOE )=35.514 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1566.525 E(kin)=784.129 temperature=977.922 | | Etotal =782.396 grad(E)=63.049 E(BOND)=245.524 E(ANGL)=368.232 | | E(IMPR)=88.125 E(VDW )=26.806 E(CDIH)=26.560 E(NOE )=27.148 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1536.437 E(kin)=814.082 temperature=1015.278 | | Etotal =722.354 grad(E)=60.048 E(BOND)=230.585 E(ANGL)=354.799 | | E(IMPR)=69.950 E(VDW )=26.295 E(CDIH)=29.840 E(NOE )=10.886 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1542.072 E(kin)=831.297 temperature=1036.748 | | Etotal =710.775 grad(E)=59.285 E(BOND)=241.418 E(ANGL)=315.598 | | E(IMPR)=88.077 E(VDW )=23.772 E(CDIH)=32.551 E(NOE )=9.359 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1548.228 E(kin)=825.278 temperature=1029.241 | | Etotal =722.950 grad(E)=61.171 E(BOND)=230.331 E(ANGL)=358.966 | | E(IMPR)=59.683 E(VDW )=22.846 E(CDIH)=29.309 E(NOE )=21.814 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1505.865 E(kin)=783.383 temperature=976.993 | | Etotal =722.482 grad(E)=61.634 E(BOND)=239.545 E(ANGL)=341.403 | | E(IMPR)=61.316 E(VDW )=24.367 E(CDIH)=30.916 E(NOE )=24.935 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1551.332 E(kin)=753.098 temperature=939.223 | | Etotal =798.233 grad(E)=64.674 E(BOND)=292.582 E(ANGL)=349.742 | | E(IMPR)=83.605 E(VDW )=26.465 E(CDIH)=28.763 E(NOE )=17.077 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1575.433 E(kin)=779.620 temperature=972.299 | | Etotal =795.812 grad(E)=64.060 E(BOND)=248.507 E(ANGL)=370.944 | | E(IMPR)=99.647 E(VDW )=24.684 E(CDIH)=30.049 E(NOE )=21.981 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1566.561 E(kin)=793.733 temperature=989.900 | | Etotal =772.828 grad(E)=61.786 E(BOND)=241.959 E(ANGL)=386.638 | | E(IMPR)=83.611 E(VDW )=23.909 E(CDIH)=26.755 E(NOE )=9.956 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1543.105 E(kin)=789.038 temperature=984.044 | | Etotal =754.067 grad(E)=64.151 E(BOND)=280.605 E(ANGL)=336.021 | | E(IMPR)=79.263 E(VDW )=23.451 E(CDIH)=25.872 E(NOE )=8.855 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1532.034 E(kin)=829.953 temperature=1035.071 | | Etotal =702.082 grad(E)=59.282 E(BOND)=238.401 E(ANGL)=320.534 | | E(IMPR)=78.330 E(VDW )=23.817 E(CDIH)=28.392 E(NOE )=12.607 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1533.047 E(kin)=786.788 temperature=981.238 | | Etotal =746.259 grad(E)=61.871 E(BOND)=238.989 E(ANGL)=353.739 | | E(IMPR)=82.716 E(VDW )=24.385 E(CDIH)=23.908 E(NOE )=22.522 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1547.564 E(kin)=835.597 temperature=1042.111 | | Etotal =711.967 grad(E)=62.301 E(BOND)=235.563 E(ANGL)=335.454 | | E(IMPR)=72.922 E(VDW )=24.924 E(CDIH)=24.436 E(NOE )=18.669 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1506.919 E(kin)=796.946 temperature=993.907 | | Etotal =709.973 grad(E)=61.596 E(BOND)=218.710 E(ANGL)=344.091 | | E(IMPR)=84.311 E(VDW )=21.645 E(CDIH)=27.596 E(NOE )=13.621 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1505.507 E(kin)=778.906 temperature=971.408 | | Etotal =726.601 grad(E)=60.922 E(BOND)=219.912 E(ANGL)=355.996 | | E(IMPR)=85.068 E(VDW )=19.666 E(CDIH)=30.396 E(NOE )=15.563 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1512.763 E(kin)=794.361 temperature=990.683 | | Etotal =718.403 grad(E)=60.882 E(BOND)=243.355 E(ANGL)=331.108 | | E(IMPR)=71.579 E(VDW )=18.857 E(CDIH)=30.690 E(NOE )=22.813 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1564.470 E(kin)=768.105 temperature=957.938 | | Etotal =796.365 grad(E)=65.226 E(BOND)=254.354 E(ANGL)=365.287 | | E(IMPR)=103.407 E(VDW )=22.075 E(CDIH)=29.778 E(NOE )=21.465 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1605.898 E(kin)=813.885 temperature=1015.033 | | Etotal =792.012 grad(E)=66.725 E(BOND)=290.497 E(ANGL)=347.702 | | E(IMPR)=74.668 E(VDW )=22.353 E(CDIH)=27.995 E(NOE )=28.798 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1611.923 E(kin)=831.045 temperature=1036.433 | | Etotal =780.878 grad(E)=61.422 E(BOND)=227.523 E(ANGL)=367.512 | | E(IMPR)=94.614 E(VDW )=22.696 E(CDIH)=36.436 E(NOE )=32.098 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1558.800 E(kin)=781.965 temperature=975.223 | | Etotal =776.835 grad(E)=65.461 E(BOND)=295.105 E(ANGL)=343.769 | | E(IMPR)=75.729 E(VDW )=21.427 E(CDIH)=25.251 E(NOE )=15.554 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1600.534 E(kin)=834.560 temperature=1040.817 | | Etotal =765.973 grad(E)=62.899 E(BOND)=258.240 E(ANGL)=372.935 | | E(IMPR)=61.355 E(VDW )=19.588 E(CDIH)=30.922 E(NOE )=22.932 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1582.346 E(kin)=774.682 temperature=966.140 | | Etotal =807.664 grad(E)=63.427 E(BOND)=242.547 E(ANGL)=387.232 | | E(IMPR)=88.341 E(VDW )=18.869 E(CDIH)=35.653 E(NOE )=35.022 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1575.819 E(kin)=843.701 temperature=1052.218 | | Etotal =732.118 grad(E)=63.483 E(BOND)=260.908 E(ANGL)=323.450 | | E(IMPR)=72.832 E(VDW )=17.833 E(CDIH)=35.479 E(NOE )=21.615 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1569.895 E(kin)=768.669 temperature=958.642 | | Etotal =801.226 grad(E)=65.816 E(BOND)=257.262 E(ANGL)=372.318 | | E(IMPR)=93.612 E(VDW )=21.298 E(CDIH)=43.374 E(NOE )=13.361 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1579.899 E(kin)=786.674 temperature=981.096 | | Etotal =793.225 grad(E)=63.747 E(BOND)=272.406 E(ANGL)=339.484 | | E(IMPR)=103.498 E(VDW )=22.754 E(CDIH)=32.176 E(NOE )=22.907 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1602.218 E(kin)=815.005 temperature=1016.429 | | Etotal =787.213 grad(E)=63.476 E(BOND)=238.039 E(ANGL)=386.845 | | E(IMPR)=79.830 E(VDW )=22.709 E(CDIH)=38.397 E(NOE )=21.393 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1585.504 E(kin)=800.522 temperature=998.367 | | Etotal =784.982 grad(E)=65.841 E(BOND)=269.997 E(ANGL)=352.379 | | E(IMPR)=87.865 E(VDW )=25.886 E(CDIH)=26.266 E(NOE )=22.589 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1582.798 E(kin)=865.268 temperature=1079.114 | | Etotal =717.530 grad(E)=62.663 E(BOND)=227.624 E(ANGL)=334.913 | | E(IMPR)=78.254 E(VDW )=27.534 E(CDIH)=28.504 E(NOE )=20.702 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1573.487 E(kin)=806.975 temperature=1006.414 | | Etotal =766.512 grad(E)=64.387 E(BOND)=257.491 E(ANGL)=358.955 | | E(IMPR)=85.474 E(VDW )=27.133 E(CDIH)=29.322 E(NOE )=8.137 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1550.604 E(kin)=827.095 temperature=1031.508 | | Etotal =723.509 grad(E)=61.379 E(BOND)=233.822 E(ANGL)=333.547 | | E(IMPR)=72.965 E(VDW )=26.353 E(CDIH)=34.256 E(NOE )=22.566 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1559.129 E(kin)=774.221 temperature=965.566 | | Etotal =784.907 grad(E)=64.350 E(BOND)=261.088 E(ANGL)=358.281 | | E(IMPR)=81.373 E(VDW )=26.484 E(CDIH)=36.904 E(NOE )=20.778 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1574.367 E(kin)=808.444 temperature=1008.246 | | Etotal =765.923 grad(E)=66.385 E(BOND)=250.533 E(ANGL)=365.870 | | E(IMPR)=77.718 E(VDW )=27.739 E(CDIH)=25.997 E(NOE )=18.066 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1533.486 E(kin)=798.025 temperature=995.253 | | Etotal =735.461 grad(E)=62.562 E(BOND)=239.820 E(ANGL)=357.352 | | E(IMPR)=81.760 E(VDW )=29.493 E(CDIH)=19.645 E(NOE )=7.391 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1570.640 E(kin)=757.062 temperature=944.165 | | Etotal =813.578 grad(E)=63.709 E(BOND)=250.445 E(ANGL)=380.092 | | E(IMPR)=110.439 E(VDW )=29.055 E(CDIH)=22.304 E(NOE )=21.242 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1560.616 E(kin)=804.229 temperature=1002.990 | | Etotal =756.387 grad(E)=62.112 E(BOND)=211.900 E(ANGL)=409.830 | | E(IMPR)=71.981 E(VDW )=25.850 E(CDIH)=21.599 E(NOE )=15.227 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1544.702 E(kin)=813.375 temperature=1014.396 | | Etotal =731.327 grad(E)=64.252 E(BOND)=244.186 E(ANGL)=338.228 | | E(IMPR)=84.546 E(VDW )=23.565 E(CDIH)=22.697 E(NOE )=18.105 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1569.544 E(kin)=804.785 temperature=1003.683 | | Etotal =764.759 grad(E)=65.305 E(BOND)=258.279 E(ANGL)=331.238 | | E(IMPR)=102.886 E(VDW )=21.841 E(CDIH)=30.438 E(NOE )=20.077 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1533.633 E(kin)=798.787 temperature=996.203 | | Etotal =734.846 grad(E)=65.854 E(BOND)=251.050 E(ANGL)=358.093 | | E(IMPR)=72.387 E(VDW )=21.607 E(CDIH)=12.583 E(NOE )=19.124 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1532.516 E(kin)=837.758 temperature=1044.805 | | Etotal =694.758 grad(E)=64.718 E(BOND)=248.312 E(ANGL)=315.238 | | E(IMPR)=78.125 E(VDW )=24.762 E(CDIH)=18.656 E(NOE )=9.664 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1522.694 E(kin)=830.807 temperature=1036.137 | | Etotal =691.887 grad(E)=63.961 E(BOND)=243.603 E(ANGL)=316.938 | | E(IMPR)=67.825 E(VDW )=30.359 E(CDIH)=22.452 E(NOE )=10.709 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1536.375 E(kin)=784.187 temperature=977.995 | | Etotal =752.188 grad(E)=64.847 E(BOND)=241.453 E(ANGL)=362.716 | | E(IMPR)=83.155 E(VDW )=30.000 E(CDIH)=21.157 E(NOE )=13.707 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1549.704 E(kin)=811.121 temperature=1011.586 | | Etotal =738.583 grad(E)=65.011 E(BOND)=247.496 E(ANGL)=329.991 | | E(IMPR)=77.372 E(VDW )=27.774 E(CDIH)=34.402 E(NOE )=21.549 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1595.372 E(kin)=824.973 temperature=1028.861 | | Etotal =770.398 grad(E)=64.268 E(BOND)=282.572 E(ANGL)=304.573 | | E(IMPR)=97.958 E(VDW )=24.142 E(CDIH)=34.824 E(NOE )=26.330 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1553.333 E(kin)=827.503 temperature=1032.016 | | Etotal =725.830 grad(E)=62.116 E(BOND)=236.111 E(ANGL)=323.597 | | E(IMPR)=80.491 E(VDW )=23.385 E(CDIH)=31.171 E(NOE )=31.075 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1598.609 E(kin)=782.572 temperature=975.980 | | Etotal =816.037 grad(E)=65.644 E(BOND)=261.395 E(ANGL)=355.790 | | E(IMPR)=96.998 E(VDW )=25.065 E(CDIH)=42.475 E(NOE )=34.314 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1569.874 E(kin)=880.949 temperature=1098.671 | | Etotal =688.925 grad(E)=60.293 E(BOND)=224.411 E(ANGL)=310.831 | | E(IMPR)=57.646 E(VDW )=25.541 E(CDIH)=35.481 E(NOE )=35.015 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1606.091 E(kin)=768.691 temperature=958.669 | | Etotal =837.399 grad(E)=66.231 E(BOND)=284.161 E(ANGL)=381.419 | | E(IMPR)=75.797 E(VDW )=26.120 E(CDIH)=38.723 E(NOE )=31.180 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1604.072 E(kin)=788.902 temperature=983.874 | | Etotal =815.171 grad(E)=64.984 E(BOND)=241.604 E(ANGL)=410.452 | | E(IMPR)=70.603 E(VDW )=27.357 E(CDIH)=42.584 E(NOE )=22.569 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1614.662 E(kin)=785.980 temperature=980.231 | | Etotal =828.682 grad(E)=66.970 E(BOND)=262.325 E(ANGL)=389.483 | | E(IMPR)=90.539 E(VDW )=28.066 E(CDIH)=32.013 E(NOE )=26.256 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1610.249 E(kin)=793.611 temperature=989.748 | | Etotal =816.637 grad(E)=65.596 E(BOND)=224.998 E(ANGL)=402.107 | | E(IMPR)=88.791 E(VDW )=31.856 E(CDIH)=29.311 E(NOE )=39.574 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1604.285 E(kin)=801.215 temperature=999.231 | | Etotal =803.070 grad(E)=67.375 E(BOND)=306.665 E(ANGL)=340.688 | | E(IMPR)=77.736 E(VDW )=34.993 E(CDIH)=27.868 E(NOE )=15.121 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1606.455 E(kin)=821.968 temperature=1025.113 | | Etotal =784.486 grad(E)=62.832 E(BOND)=249.289 E(ANGL)=357.367 | | E(IMPR)=79.280 E(VDW )=37.436 E(CDIH)=31.115 E(NOE )=29.999 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1605.681 E(kin)=766.669 temperature=956.147 | | Etotal =839.012 grad(E)=65.619 E(BOND)=224.691 E(ANGL)=437.453 | | E(IMPR)=76.309 E(VDW )=39.107 E(CDIH)=28.374 E(NOE )=33.078 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1621.803 E(kin)=782.547 temperature=975.950 | | Etotal =839.256 grad(E)=66.293 E(BOND)=249.363 E(ANGL)=421.642 | | E(IMPR)=81.026 E(VDW )=36.186 E(CDIH)=32.480 E(NOE )=18.559 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1610.851 E(kin)=821.991 temperature=1025.142 | | Etotal =788.859 grad(E)=60.002 E(BOND)=243.710 E(ANGL)=359.011 | | E(IMPR)=79.024 E(VDW )=35.812 E(CDIH)=43.050 E(NOE )=28.253 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1618.416 E(kin)=805.678 temperature=1004.797 | | Etotal =812.738 grad(E)=64.410 E(BOND)=261.541 E(ANGL)=400.726 | | E(IMPR)=61.844 E(VDW )=32.833 E(CDIH)=40.929 E(NOE )=14.866 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1606.665 E(kin)=834.886 temperature=1041.223 | | Etotal =771.779 grad(E)=65.672 E(BOND)=250.677 E(ANGL)=361.458 | | E(IMPR)=76.106 E(VDW )=32.313 E(CDIH)=35.722 E(NOE )=15.504 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1594.865 E(kin)=771.674 temperature=962.389 | | Etotal =823.192 grad(E)=65.653 E(BOND)=252.189 E(ANGL)=380.797 | | E(IMPR)=96.800 E(VDW )=30.458 E(CDIH)=30.710 E(NOE )=32.238 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1604.669 E(kin)=798.581 temperature=995.947 | | Etotal =806.087 grad(E)=65.660 E(BOND)=267.208 E(ANGL)=382.951 | | E(IMPR)=79.821 E(VDW )=30.851 E(CDIH)=31.866 E(NOE )=13.389 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1592.829 E(kin)=807.152 temperature=1006.635 | | Etotal =785.677 grad(E)=67.429 E(BOND)=269.392 E(ANGL)=365.700 | | E(IMPR)=77.651 E(VDW )=27.493 E(CDIH)=33.166 E(NOE )=12.275 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1596.085 E(kin)=808.350 temperature=1008.130 | | Etotal =787.735 grad(E)=62.521 E(BOND)=255.349 E(ANGL)=376.964 | | E(IMPR)=78.892 E(VDW )=25.315 E(CDIH)=29.565 E(NOE )=21.649 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1558.589 E(kin)=805.482 temperature=1004.552 | | Etotal =753.107 grad(E)=65.154 E(BOND)=267.952 E(ANGL)=337.921 | | E(IMPR)=66.091 E(VDW )=26.093 E(CDIH)=35.127 E(NOE )=19.923 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1590.193 E(kin)=840.416 temperature=1048.120 | | Etotal =749.777 grad(E)=63.355 E(BOND)=228.956 E(ANGL)=373.515 | | E(IMPR)=70.905 E(VDW )=28.646 E(CDIH)=30.790 E(NOE )=16.965 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1545.085 E(kin)=783.340 temperature=976.938 | | Etotal =761.745 grad(E)=62.894 E(BOND)=251.625 E(ANGL)=384.897 | | E(IMPR)=51.457 E(VDW )=26.753 E(CDIH)=25.092 E(NOE )=21.921 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1622.798 E(kin)=823.269 temperature=1026.736 | | Etotal =799.529 grad(E)=64.908 E(BOND)=252.994 E(ANGL)=407.118 | | E(IMPR)=64.997 E(VDW )=23.892 E(CDIH)=30.898 E(NOE )=19.630 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1574.776 E(kin)=841.806 temperature=1049.854 | | Etotal =732.969 grad(E)=61.669 E(BOND)=240.480 E(ANGL)=358.550 | | E(IMPR)=72.475 E(VDW )=21.631 E(CDIH)=28.276 E(NOE )=11.558 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1603.803 E(kin)=827.521 temperature=1032.038 | | Etotal =776.282 grad(E)=62.606 E(BOND)=253.483 E(ANGL)=376.041 | | E(IMPR)=74.896 E(VDW )=20.039 E(CDIH)=34.971 E(NOE )=16.853 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1592.276 E(kin)=786.993 temperature=981.495 | | Etotal =805.283 grad(E)=65.506 E(BOND)=243.281 E(ANGL)=412.115 | | E(IMPR)=90.763 E(VDW )=22.265 E(CDIH)=22.998 E(NOE )=13.860 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1562.016 E(kin)=818.750 temperature=1021.100 | | Etotal =743.265 grad(E)=59.226 E(BOND)=204.376 E(ANGL)=378.831 | | E(IMPR)=91.729 E(VDW )=21.989 E(CDIH)=25.065 E(NOE )=21.274 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1588.480 E(kin)=790.799 temperature=986.241 | | Etotal =797.680 grad(E)=63.786 E(BOND)=256.788 E(ANGL)=397.204 | | E(IMPR)=80.362 E(VDW )=23.295 E(CDIH)=22.148 E(NOE )=17.882 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1584.295 E(kin)=799.776 temperature=997.436 | | Etotal =784.519 grad(E)=62.969 E(BOND)=255.300 E(ANGL)=383.529 | | E(IMPR)=85.305 E(VDW )=25.788 E(CDIH)=17.751 E(NOE )=16.845 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1571.592 E(kin)=843.291 temperature=1051.706 | | Etotal =728.301 grad(E)=59.718 E(BOND)=211.949 E(ANGL)=377.766 | | E(IMPR)=79.126 E(VDW )=27.934 E(CDIH)=21.079 E(NOE )=10.448 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1577.909 E(kin)=832.891 temperature=1038.736 | | Etotal =745.018 grad(E)=63.975 E(BOND)=239.535 E(ANGL)=362.313 | | E(IMPR)=64.390 E(VDW )=26.515 E(CDIH)=17.747 E(NOE )=34.518 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1567.376 E(kin)=789.878 temperature=985.092 | | Etotal =777.498 grad(E)=64.289 E(BOND)=288.438 E(ANGL)=353.935 | | E(IMPR)=66.463 E(VDW )=26.254 E(CDIH)=17.748 E(NOE )=24.659 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1575.875 E(kin)=718.145 temperature=895.631 | | Etotal =857.730 grad(E)=68.089 E(BOND)=282.831 E(ANGL)=423.816 | | E(IMPR)=71.594 E(VDW )=27.662 E(CDIH)=15.865 E(NOE )=35.962 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1559.844 E(kin)=795.049 temperature=991.542 | | Etotal =764.795 grad(E)=62.860 E(BOND)=278.817 E(ANGL)=361.681 | | E(IMPR)=67.100 E(VDW )=28.867 E(CDIH)=15.502 E(NOE )=12.827 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1582.760 E(kin)=784.458 temperature=978.332 | | Etotal =798.302 grad(E)=65.721 E(BOND)=294.706 E(ANGL)=371.887 | | E(IMPR)=76.302 E(VDW )=29.391 E(CDIH)=19.707 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1571.249 E(kin)=764.685 temperature=953.672 | | Etotal =806.565 grad(E)=65.249 E(BOND)=265.746 E(ANGL)=408.277 | | E(IMPR)=44.419 E(VDW )=27.276 E(CDIH)=22.292 E(NOE )=38.555 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1587.771 E(kin)=851.443 temperature=1061.873 | | Etotal =736.328 grad(E)=62.027 E(BOND)=233.389 E(ANGL)=360.744 | | E(IMPR)=72.468 E(VDW )=24.834 E(CDIH)=15.857 E(NOE )=29.038 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1568.612 E(kin)=746.244 temperature=930.674 | | Etotal =822.368 grad(E)=66.757 E(BOND)=263.509 E(ANGL)=421.220 | | E(IMPR)=79.084 E(VDW )=23.345 E(CDIH)=18.019 E(NOE )=17.191 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1573.099 E(kin)=768.477 temperature=958.402 | | Etotal =804.622 grad(E)=65.069 E(BOND)=265.885 E(ANGL)=370.994 | | E(IMPR)=91.495 E(VDW )=21.452 E(CDIH)=23.522 E(NOE )=31.274 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1599.035 E(kin)=843.166 temperature=1051.550 | | Etotal =755.869 grad(E)=64.432 E(BOND)=262.254 E(ANGL)=343.936 | | E(IMPR)=74.723 E(VDW )=23.072 E(CDIH)=21.704 E(NOE )=30.180 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1585.297 E(kin)=765.890 temperature=955.176 | | Etotal =819.407 grad(E)=65.082 E(BOND)=236.423 E(ANGL)=418.074 | | E(IMPR)=95.370 E(VDW )=25.022 E(CDIH)=27.002 E(NOE )=17.514 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1599.898 E(kin)=797.272 temperature=994.314 | | Etotal =802.626 grad(E)=66.289 E(BOND)=226.762 E(ANGL)=418.226 | | E(IMPR)=88.714 E(VDW )=25.820 E(CDIH)=26.408 E(NOE )=16.696 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1588.843 E(kin)=855.996 temperature=1067.551 | | Etotal =732.847 grad(E)=62.340 E(BOND)=241.109 E(ANGL)=359.194 | | E(IMPR)=56.812 E(VDW )=23.015 E(CDIH)=26.179 E(NOE )=26.537 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1585.842 E(kin)=763.086 temperature=951.679 | | Etotal =822.756 grad(E)=67.449 E(BOND)=256.167 E(ANGL)=416.968 | | E(IMPR)=83.849 E(VDW )=21.983 E(CDIH)=23.225 E(NOE )=20.563 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1582.429 E(kin)=783.045 temperature=976.571 | | Etotal =799.383 grad(E)=64.841 E(BOND)=266.478 E(ANGL)=396.843 | | E(IMPR)=73.420 E(VDW )=19.017 E(CDIH)=16.866 E(NOE )=26.761 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1577.396 E(kin)=825.511 temperature=1029.532 | | Etotal =751.885 grad(E)=64.769 E(BOND)=257.821 E(ANGL)=357.825 | | E(IMPR)=76.721 E(VDW )=18.981 E(CDIH)=15.549 E(NOE )=24.989 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1561.945 E(kin)=816.534 temperature=1018.336 | | Etotal =745.411 grad(E)=64.628 E(BOND)=233.226 E(ANGL)=385.987 | | E(IMPR)=75.637 E(VDW )=17.359 E(CDIH)=13.347 E(NOE )=19.855 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1566.921 E(kin)=800.762 temperature=998.666 | | Etotal =766.159 grad(E)=64.657 E(BOND)=262.921 E(ANGL)=361.585 | | E(IMPR)=70.742 E(VDW )=17.583 E(CDIH)=14.865 E(NOE )=38.463 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1574.622 E(kin)=803.907 temperature=1002.589 | | Etotal =770.715 grad(E)=65.039 E(BOND)=262.918 E(ANGL)=372.904 | | E(IMPR)=73.895 E(VDW )=17.372 E(CDIH)=20.631 E(NOE )=22.995 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1554.484 E(kin)=774.431 temperature=965.827 | | Etotal =780.054 grad(E)=65.401 E(BOND)=283.830 E(ANGL)=367.288 | | E(IMPR)=77.199 E(VDW )=17.387 E(CDIH)=19.834 E(NOE )=14.516 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1560.432 E(kin)=789.737 temperature=984.916 | | Etotal =770.695 grad(E)=66.425 E(BOND)=258.167 E(ANGL)=373.167 | | E(IMPR)=82.174 E(VDW )=16.020 E(CDIH)=18.015 E(NOE )=23.152 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1565.948 E(kin)=788.082 temperature=982.853 | | Etotal =777.866 grad(E)=63.353 E(BOND)=255.075 E(ANGL)=379.640 | | E(IMPR)=72.378 E(VDW )=16.805 E(CDIH)=15.539 E(NOE )=38.430 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1570.463 E(kin)=781.945 temperature=975.199 | | Etotal =788.518 grad(E)=64.528 E(BOND)=256.328 E(ANGL)=389.740 | | E(IMPR)=79.150 E(VDW )=17.847 E(CDIH)=24.253 E(NOE )=21.200 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1564.265 E(kin)=846.700 temperature=1055.957 | | Etotal =717.565 grad(E)=60.617 E(BOND)=240.125 E(ANGL)=348.390 | | E(IMPR)=79.331 E(VDW )=17.488 E(CDIH)=20.828 E(NOE )=11.403 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1587.358 E(kin)=806.633 temperature=1005.989 | | Etotal =780.725 grad(E)=63.731 E(BOND)=264.856 E(ANGL)=387.600 | | E(IMPR)=56.263 E(VDW )=14.888 E(CDIH)=33.807 E(NOE )=23.311 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1589.768 E(kin)=830.801 temperature=1036.129 | | Etotal =758.967 grad(E)=61.464 E(BOND)=241.255 E(ANGL)=357.533 | | E(IMPR)=83.156 E(VDW )=15.879 E(CDIH)=45.828 E(NOE )=15.317 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1623.068 E(kin)=802.847 temperature=1001.266 | | Etotal =820.221 grad(E)=67.374 E(BOND)=296.902 E(ANGL)=381.543 | | E(IMPR)=58.071 E(VDW )=16.341 E(CDIH)=39.783 E(NOE )=27.580 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1592.644 E(kin)=754.028 temperature=940.381 | | Etotal =838.616 grad(E)=67.011 E(BOND)=274.902 E(ANGL)=400.889 | | E(IMPR)=77.124 E(VDW )=17.449 E(CDIH)=36.793 E(NOE )=31.460 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1614.893 E(kin)=819.132 temperature=1021.576 | | Etotal =795.761 grad(E)=66.399 E(BOND)=272.295 E(ANGL)=367.554 | | E(IMPR)=84.076 E(VDW )=17.174 E(CDIH)=30.516 E(NOE )=24.146 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1593.224 E(kin)=758.124 temperature=945.490 | | Etotal =835.100 grad(E)=66.828 E(BOND)=274.603 E(ANGL)=401.528 | | E(IMPR)=88.473 E(VDW )=16.880 E(CDIH)=27.110 E(NOE )=26.507 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1609.983 E(kin)=796.506 temperature=993.359 | | Etotal =813.476 grad(E)=69.670 E(BOND)=278.193 E(ANGL)=375.348 | | E(IMPR)=95.864 E(VDW )=18.082 E(CDIH)=21.802 E(NOE )=24.188 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1564.482 E(kin)=770.916 temperature=961.444 | | Etotal =793.566 grad(E)=65.464 E(BOND)=258.257 E(ANGL)=397.775 | | E(IMPR)=88.837 E(VDW )=17.192 E(CDIH)=15.978 E(NOE )=15.527 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1549.997 E(kin)=818.354 temperature=1020.606 | | Etotal =731.643 grad(E)=64.372 E(BOND)=258.814 E(ANGL)=348.862 | | E(IMPR)=70.148 E(VDW )=17.509 E(CDIH)=18.556 E(NOE )=17.754 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1565.453 E(kin)=834.852 temperature=1041.181 | | Etotal =730.601 grad(E)=62.273 E(BOND)=248.688 E(ANGL)=334.076 | | E(IMPR)=93.271 E(VDW )=19.217 E(CDIH)=18.857 E(NOE )=16.492 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1568.367 E(kin)=793.179 temperature=989.209 | | Etotal =775.187 grad(E)=66.386 E(BOND)=280.569 E(ANGL)=367.487 | | E(IMPR)=59.017 E(VDW )=20.093 E(CDIH)=24.495 E(NOE )=23.527 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1573.065 E(kin)=782.095 temperature=975.386 | | Etotal =790.970 grad(E)=64.473 E(BOND)=245.201 E(ANGL)=405.650 | | E(IMPR)=77.708 E(VDW )=21.146 E(CDIH)=25.008 E(NOE )=16.256 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1567.751 E(kin)=794.556 temperature=990.926 | | Etotal =773.195 grad(E)=65.414 E(BOND)=283.879 E(ANGL)=350.787 | | E(IMPR)=73.526 E(VDW )=21.789 E(CDIH)=17.441 E(NOE )=25.773 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1596.174 E(kin)=771.286 temperature=961.905 | | Etotal =824.888 grad(E)=67.256 E(BOND)=286.305 E(ANGL)=392.223 | | E(IMPR)=79.487 E(VDW )=24.821 E(CDIH)=17.326 E(NOE )=24.726 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1571.136 E(kin)=783.859 temperature=977.585 | | Etotal =787.277 grad(E)=66.028 E(BOND)=263.684 E(ANGL)=372.875 | | E(IMPR)=90.258 E(VDW )=23.571 E(CDIH)=18.602 E(NOE )=18.286 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1603.524 E(kin)=791.397 temperature=986.986 | | Etotal =812.127 grad(E)=66.437 E(BOND)=302.382 E(ANGL)=361.249 | | E(IMPR)=96.851 E(VDW )=26.294 E(CDIH)=11.922 E(NOE )=13.430 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1612.760 E(kin)=757.909 temperature=945.222 | | Etotal =854.851 grad(E)=67.824 E(BOND)=311.413 E(ANGL)=407.557 | | E(IMPR)=71.355 E(VDW )=25.607 E(CDIH)=18.470 E(NOE )=20.449 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1612.580 E(kin)=857.065 temperature=1068.884 | | Etotal =755.515 grad(E)=65.177 E(BOND)=258.370 E(ANGL)=354.359 | | E(IMPR)=67.558 E(VDW )=25.605 E(CDIH)=19.737 E(NOE )=29.886 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1584.720 E(kin)=806.269 temperature=1005.534 | | Etotal =778.451 grad(E)=63.308 E(BOND)=262.999 E(ANGL)=364.111 | | E(IMPR)=91.090 E(VDW )=26.263 E(CDIH)=12.616 E(NOE )=21.373 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1563.568 E(kin)=819.538 temperature=1022.082 | | Etotal =744.030 grad(E)=63.280 E(BOND)=239.566 E(ANGL)=383.562 | | E(IMPR)=71.239 E(VDW )=25.465 E(CDIH)=12.114 E(NOE )=12.084 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1575.270 E(kin)=787.878 temperature=982.598 | | Etotal =787.392 grad(E)=66.490 E(BOND)=260.446 E(ANGL)=387.964 | | E(IMPR)=78.904 E(VDW )=25.563 E(CDIH)=15.884 E(NOE )=18.631 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1594.831 E(kin)=817.493 temperature=1019.532 | | Etotal =777.338 grad(E)=66.439 E(BOND)=269.279 E(ANGL)=335.517 | | E(IMPR)=100.934 E(VDW )=27.716 E(CDIH)=21.376 E(NOE )=22.515 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1585.537 E(kin)=777.396 temperature=969.526 | | Etotal =808.141 grad(E)=65.267 E(BOND)=251.536 E(ANGL)=395.260 | | E(IMPR)=88.804 E(VDW )=28.664 E(CDIH)=17.862 E(NOE )=26.013 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1590.221 E(kin)=789.481 temperature=984.598 | | Etotal =800.740 grad(E)=67.510 E(BOND)=307.867 E(ANGL)=345.362 | | E(IMPR)=71.008 E(VDW )=28.014 E(CDIH)=13.595 E(NOE )=34.893 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1597.419 E(kin)=808.301 temperature=1008.069 | | Etotal =789.118 grad(E)=64.864 E(BOND)=257.390 E(ANGL)=359.036 | | E(IMPR)=94.968 E(VDW )=27.410 E(CDIH)=21.041 E(NOE )=29.271 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1594.784 E(kin)=820.522 temperature=1023.310 | | Etotal =774.262 grad(E)=65.637 E(BOND)=245.499 E(ANGL)=390.381 | | E(IMPR)=71.371 E(VDW )=26.443 E(CDIH)=18.824 E(NOE )=21.744 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1581.477 E(kin)=812.054 temperature=1012.749 | | Etotal =769.423 grad(E)=65.530 E(BOND)=242.106 E(ANGL)=413.424 | | E(IMPR)=63.047 E(VDW )=25.373 E(CDIH)=10.072 E(NOE )=15.400 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1612.786 E(kin)=847.746 temperature=1057.261 | | Etotal =765.041 grad(E)=63.581 E(BOND)=251.004 E(ANGL)=382.748 | | E(IMPR)=71.673 E(VDW )=24.037 E(CDIH)=13.958 E(NOE )=21.621 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1588.946 E(kin)=829.349 temperature=1034.318 | | Etotal =759.597 grad(E)=66.029 E(BOND)=245.879 E(ANGL)=379.070 | | E(IMPR)=78.218 E(VDW )=23.296 E(CDIH)=17.596 E(NOE )=15.539 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1585.341 E(kin)=797.657 temperature=994.794 | | Etotal =787.684 grad(E)=64.131 E(BOND)=258.405 E(ANGL)=358.877 | | E(IMPR)=107.634 E(VDW )=18.422 E(CDIH)=25.314 E(NOE )=19.033 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1581.809 E(kin)=778.817 temperature=971.298 | | Etotal =802.992 grad(E)=68.522 E(BOND)=296.488 E(ANGL)=390.961 | | E(IMPR)=61.575 E(VDW )=17.009 E(CDIH)=26.145 E(NOE )=10.813 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1557.508 E(kin)=831.982 temperature=1037.602 | | Etotal =725.526 grad(E)=64.923 E(BOND)=262.802 E(ANGL)=339.209 | | E(IMPR)=62.927 E(VDW )=13.821 E(CDIH)=21.813 E(NOE )=24.954 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1599.365 E(kin)=781.911 temperature=975.156 | | Etotal =817.455 grad(E)=67.960 E(BOND)=282.736 E(ANGL)=383.951 | | E(IMPR)=76.836 E(VDW )=12.385 E(CDIH)=27.219 E(NOE )=34.327 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1617.091 E(kin)=805.568 temperature=1004.660 | | Etotal =811.524 grad(E)=68.185 E(BOND)=261.737 E(ANGL)=426.862 | | E(IMPR)=59.051 E(VDW )=13.130 E(CDIH)=28.411 E(NOE )=22.333 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1598.413 E(kin)=778.168 temperature=970.489 | | Etotal =820.245 grad(E)=69.740 E(BOND)=298.813 E(ANGL)=374.294 | | E(IMPR)=81.860 E(VDW )=12.290 E(CDIH)=15.385 E(NOE )=37.603 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1606.403 E(kin)=776.008 temperature=967.794 | | Etotal =830.395 grad(E)=66.941 E(BOND)=282.576 E(ANGL)=385.806 | | E(IMPR)=91.824 E(VDW )=12.251 E(CDIH)=24.502 E(NOE )=33.436 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1622.168 E(kin)=811.707 temperature=1012.315 | | Etotal =810.462 grad(E)=70.526 E(BOND)=288.503 E(ANGL)=382.291 | | E(IMPR)=69.146 E(VDW )=13.334 E(CDIH)=35.386 E(NOE )=21.801 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1627.464 E(kin)=837.204 temperature=1044.115 | | Etotal =790.260 grad(E)=64.978 E(BOND)=252.200 E(ANGL)=394.139 | | E(IMPR)=63.611 E(VDW )=14.544 E(CDIH)=41.538 E(NOE )=24.229 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1612.350 E(kin)=810.499 temperature=1010.809 | | Etotal =801.852 grad(E)=66.285 E(BOND)=269.950 E(ANGL)=392.828 | | E(IMPR)=71.415 E(VDW )=13.986 E(CDIH)=33.831 E(NOE )=19.842 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1585.662 E(kin)=806.007 temperature=1005.207 | | Etotal =779.655 grad(E)=65.556 E(BOND)=258.269 E(ANGL)=376.522 | | E(IMPR)=85.170 E(VDW )=14.142 E(CDIH)=28.090 E(NOE )=17.462 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1600.264 E(kin)=842.982 temperature=1051.320 | | Etotal =757.282 grad(E)=61.849 E(BOND)=224.782 E(ANGL)=375.889 | | E(IMPR)=84.967 E(VDW )=14.282 E(CDIH)=36.318 E(NOE )=21.044 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1580.528 E(kin)=798.151 temperature=995.410 | | Etotal =782.377 grad(E)=65.404 E(BOND)=280.571 E(ANGL)=364.961 | | E(IMPR)=75.386 E(VDW )=13.753 E(CDIH)=23.004 E(NOE )=24.701 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1544.489 E(kin)=783.798 temperature=977.510 | | Etotal =760.690 grad(E)=62.184 E(BOND)=247.802 E(ANGL)=360.818 | | E(IMPR)=75.253 E(VDW )=14.125 E(CDIH)=31.647 E(NOE )=31.045 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1587.700 E(kin)=796.819 temperature=993.749 | | Etotal =790.881 grad(E)=63.840 E(BOND)=268.933 E(ANGL)=386.682 | | E(IMPR)=75.105 E(VDW )=14.200 E(CDIH)=36.910 E(NOE )=9.051 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1621.580 E(kin)=802.287 temperature=1000.568 | | Etotal =819.293 grad(E)=66.617 E(BOND)=268.111 E(ANGL)=402.558 | | E(IMPR)=86.113 E(VDW )=14.492 E(CDIH)=35.317 E(NOE )=12.703 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1575.778 E(kin)=776.618 temperature=968.555 | | Etotal =799.160 grad(E)=68.004 E(BOND)=296.143 E(ANGL)=359.841 | | E(IMPR)=72.593 E(VDW )=14.615 E(CDIH)=23.199 E(NOE )=32.769 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1573.058 E(kin)=785.817 temperature=980.027 | | Etotal =787.241 grad(E)=65.266 E(BOND)=264.753 E(ANGL)=381.177 | | E(IMPR)=87.097 E(VDW )=15.542 E(CDIH)=18.235 E(NOE )=20.437 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1569.866 E(kin)=772.283 temperature=963.148 | | Etotal =797.583 grad(E)=67.101 E(BOND)=275.283 E(ANGL)=389.206 | | E(IMPR)=86.688 E(VDW )=16.206 E(CDIH)=20.231 E(NOE )=9.970 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1586.207 E(kin)=817.185 temperature=1019.148 | | Etotal =769.022 grad(E)=65.945 E(BOND)=278.869 E(ANGL)=375.035 | | E(IMPR)=51.608 E(VDW )=17.202 E(CDIH)=27.740 E(NOE )=18.569 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1576.608 E(kin)=822.251 temperature=1025.466 | | Etotal =754.357 grad(E)=65.593 E(BOND)=267.936 E(ANGL)=354.139 | | E(IMPR)=70.132 E(VDW )=17.127 E(CDIH)=24.789 E(NOE )=20.234 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1563.836 E(kin)=776.051 temperature=967.848 | | Etotal =787.785 grad(E)=67.731 E(BOND)=280.876 E(ANGL)=376.888 | | E(IMPR)=77.442 E(VDW )=16.416 E(CDIH)=17.637 E(NOE )=18.526 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1584.675 E(kin)=794.393 temperature=990.723 | | Etotal =790.282 grad(E)=67.006 E(BOND)=284.841 E(ANGL)=376.128 | | E(IMPR)=60.126 E(VDW )=17.256 E(CDIH)=25.552 E(NOE )=26.379 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1592.560 E(kin)=839.229 temperature=1046.640 | | Etotal =753.331 grad(E)=63.986 E(BOND)=269.869 E(ANGL)=341.902 | | E(IMPR)=76.917 E(VDW )=18.608 E(CDIH)=16.542 E(NOE )=29.494 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1570.566 E(kin)=819.758 temperature=1022.357 | | Etotal =750.808 grad(E)=64.682 E(BOND)=233.733 E(ANGL)=380.257 | | E(IMPR)=82.974 E(VDW )=22.165 E(CDIH)=15.527 E(NOE )=16.151 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1585.834 E(kin)=772.063 temperature=962.875 | | Etotal =813.770 grad(E)=68.002 E(BOND)=308.150 E(ANGL)=361.534 | | E(IMPR)=73.557 E(VDW )=25.235 E(CDIH)=23.342 E(NOE )=21.952 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1586.941 E(kin)=811.220 temperature=1011.709 | | Etotal =775.721 grad(E)=67.108 E(BOND)=262.972 E(ANGL)=385.795 | | E(IMPR)=59.802 E(VDW )=27.954 E(CDIH)=25.015 E(NOE )=14.183 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1593.258 E(kin)=760.499 temperature=948.452 | | Etotal =832.759 grad(E)=69.761 E(BOND)=290.668 E(ANGL)=406.883 | | E(IMPR)=69.765 E(VDW )=25.954 E(CDIH)=28.578 E(NOE )=10.912 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1592.984 E(kin)=785.602 temperature=979.759 | | Etotal =807.382 grad(E)=65.250 E(BOND)=287.534 E(ANGL)=392.899 | | E(IMPR)=65.561 E(VDW )=24.253 E(CDIH)=28.742 E(NOE )=8.393 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1603.796 E(kin)=814.299 temperature=1015.549 | | Etotal =789.497 grad(E)=68.351 E(BOND)=307.721 E(ANGL)=350.021 | | E(IMPR)=73.651 E(VDW )=22.130 E(CDIH)=20.160 E(NOE )=15.814 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1597.504 E(kin)=769.230 temperature=959.342 | | Etotal =828.274 grad(E)=70.154 E(BOND)=293.380 E(ANGL)=402.186 | | E(IMPR)=63.056 E(VDW )=21.527 E(CDIH)=26.054 E(NOE )=22.071 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1560.568 E(kin)=787.437 temperature=982.048 | | Etotal =773.131 grad(E)=68.632 E(BOND)=307.216 E(ANGL)=342.513 | | E(IMPR)=58.695 E(VDW )=22.139 E(CDIH)=27.593 E(NOE )=14.974 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1553.610 E(kin)=830.266 temperature=1035.462 | | Etotal =723.344 grad(E)=64.206 E(BOND)=256.997 E(ANGL)=356.113 | | E(IMPR)=52.820 E(VDW )=23.579 E(CDIH)=21.881 E(NOE )=11.953 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1589.352 E(kin)=805.108 temperature=1004.087 | | Etotal =784.244 grad(E)=69.100 E(BOND)=314.116 E(ANGL)=307.012 | | E(IMPR)=85.371 E(VDW )=23.993 E(CDIH)=22.647 E(NOE )=31.105 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1597.451 E(kin)=821.549 temperature=1024.591 | | Etotal =775.902 grad(E)=66.921 E(BOND)=296.568 E(ANGL)=344.896 | | E(IMPR)=75.976 E(VDW )=22.040 E(CDIH)=19.334 E(NOE )=17.087 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1579.756 E(kin)=850.513 temperature=1060.713 | | Etotal =729.243 grad(E)=66.443 E(BOND)=287.804 E(ANGL)=306.268 | | E(IMPR)=79.820 E(VDW )=23.513 E(CDIH)=21.561 E(NOE )=10.277 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1606.815 E(kin)=816.365 temperature=1018.126 | | Etotal =790.450 grad(E)=67.979 E(BOND)=268.732 E(ANGL)=376.286 | | E(IMPR)=77.732 E(VDW )=23.056 E(CDIH)=25.956 E(NOE )=18.688 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1617.694 E(kin)=836.814 temperature=1043.628 | | Etotal =780.881 grad(E)=66.056 E(BOND)=273.554 E(ANGL)=368.898 | | E(IMPR)=63.631 E(VDW )=25.506 E(CDIH)=29.136 E(NOE )=20.156 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1623.904 E(kin)=780.875 temperature=973.865 | | Etotal =843.029 grad(E)=70.138 E(BOND)=316.812 E(ANGL)=366.886 | | E(IMPR)=81.846 E(VDW )=26.987 E(CDIH)=29.764 E(NOE )=20.734 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1620.536 E(kin)=787.837 temperature=982.547 | | Etotal =832.699 grad(E)=68.199 E(BOND)=304.626 E(ANGL)=392.670 | | E(IMPR)=65.297 E(VDW )=27.734 E(CDIH)=32.244 E(NOE )=10.127 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1606.068 E(kin)=792.159 temperature=987.937 | | Etotal =813.909 grad(E)=69.232 E(BOND)=275.704 E(ANGL)=401.719 | | E(IMPR)=69.426 E(VDW )=30.890 E(CDIH)=25.645 E(NOE )=10.525 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1621.010 E(kin)=743.879 temperature=927.724 | | Etotal =877.131 grad(E)=70.002 E(BOND)=302.485 E(ANGL)=409.894 | | E(IMPR)=96.205 E(VDW )=31.331 E(CDIH)=26.633 E(NOE )=10.582 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1622.795 E(kin)=789.766 temperature=984.952 | | Etotal =833.029 grad(E)=70.462 E(BOND)=317.885 E(ANGL)=375.737 | | E(IMPR)=77.663 E(VDW )=31.709 E(CDIH)=21.247 E(NOE )=8.788 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1619.058 E(kin)=765.010 temperature=954.078 | | Etotal =854.048 grad(E)=69.777 E(BOND)=315.489 E(ANGL)=383.406 | | E(IMPR)=73.874 E(VDW )=30.919 E(CDIH)=35.133 E(NOE )=15.227 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1635.937 E(kin)=812.850 temperature=1013.742 | | Etotal =823.087 grad(E)=69.467 E(BOND)=291.569 E(ANGL)=385.690 | | E(IMPR)=69.543 E(VDW )=28.851 E(CDIH)=36.885 E(NOE )=10.549 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1616.006 E(kin)=856.781 temperature=1068.530 | | Etotal =759.225 grad(E)=64.752 E(BOND)=274.425 E(ANGL)=346.607 | | E(IMPR)=72.781 E(VDW )=26.065 E(CDIH)=24.963 E(NOE )=14.384 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1590.861 E(kin)=753.412 temperature=939.613 | | Etotal =837.449 grad(E)=69.142 E(BOND)=306.264 E(ANGL)=373.380 | | E(IMPR)=89.196 E(VDW )=24.073 E(CDIH)=22.745 E(NOE )=21.791 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1582.123 E(kin)=822.100 temperature=1025.278 | | Etotal =760.023 grad(E)=65.718 E(BOND)=281.597 E(ANGL)=350.846 | | E(IMPR)=65.090 E(VDW )=21.224 E(CDIH)=18.730 E(NOE )=22.536 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1599.990 E(kin)=823.289 temperature=1026.761 | | Etotal =776.700 grad(E)=68.231 E(BOND)=282.584 E(ANGL)=349.692 | | E(IMPR)=85.731 E(VDW )=19.213 E(CDIH)=22.509 E(NOE )=16.970 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1601.826 E(kin)=788.347 temperature=983.182 | | Etotal =813.479 grad(E)=68.385 E(BOND)=274.617 E(ANGL)=392.082 | | E(IMPR)=88.231 E(VDW )=20.305 E(CDIH)=22.541 E(NOE )=15.703 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1606.558 E(kin)=787.309 temperature=981.888 | | Etotal =819.249 grad(E)=69.401 E(BOND)=252.084 E(ANGL)=427.849 | | E(IMPR)=80.586 E(VDW )=18.511 E(CDIH)=26.544 E(NOE )=13.675 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1601.129 E(kin)=820.567 temperature=1023.365 | | Etotal =780.562 grad(E)=67.796 E(BOND)=264.439 E(ANGL)=387.159 | | E(IMPR)=63.458 E(VDW )=18.926 E(CDIH)=31.803 E(NOE )=14.777 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1626.802 E(kin)=816.033 temperature=1017.711 | | Etotal =810.769 grad(E)=67.766 E(BOND)=249.413 E(ANGL)=399.754 | | E(IMPR)=74.281 E(VDW )=19.334 E(CDIH)=45.595 E(NOE )=22.393 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1623.274 E(kin)=825.531 temperature=1029.556 | | Etotal =797.743 grad(E)=66.346 E(BOND)=269.189 E(ANGL)=370.765 | | E(IMPR)=84.597 E(VDW )=19.514 E(CDIH)=40.157 E(NOE )=13.522 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1616.703 E(kin)=809.086 temperature=1009.048 | | Etotal =807.617 grad(E)=68.448 E(BOND)=267.363 E(ANGL)=390.567 | | E(IMPR)=69.518 E(VDW )=20.534 E(CDIH)=38.912 E(NOE )=20.724 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1631.121 E(kin)=805.234 temperature=1004.243 | | Etotal =825.887 grad(E)=69.597 E(BOND)=313.235 E(ANGL)=352.288 | | E(IMPR)=82.914 E(VDW )=22.799 E(CDIH)=38.696 E(NOE )=15.956 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1646.671 E(kin)=814.803 temperature=1016.177 | | Etotal =831.869 grad(E)=67.898 E(BOND)=278.277 E(ANGL)=386.816 | | E(IMPR)=88.035 E(VDW )=22.989 E(CDIH)=36.411 E(NOE )=19.341 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1612.006 E(kin)=845.970 temperature=1055.047 | | Etotal =766.036 grad(E)=66.376 E(BOND)=237.787 E(ANGL)=371.226 | | E(IMPR)=75.740 E(VDW )=24.982 E(CDIH)=37.082 E(NOE )=19.219 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1633.292 E(kin)=820.877 temperature=1023.752 | | Etotal =812.416 grad(E)=67.225 E(BOND)=269.727 E(ANGL)=396.515 | | E(IMPR)=76.937 E(VDW )=23.830 E(CDIH)=30.700 E(NOE )=14.706 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1612.173 E(kin)=774.941 temperature=966.464 | | Etotal =837.232 grad(E)=68.229 E(BOND)=245.229 E(ANGL)=442.170 | | E(IMPR)=85.308 E(VDW )=22.351 E(CDIH)=24.807 E(NOE )=17.367 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1580.682 E(kin)=820.315 temperature=1023.051 | | Etotal =760.367 grad(E)=65.377 E(BOND)=265.472 E(ANGL)=363.006 | | E(IMPR)=75.323 E(VDW )=18.780 E(CDIH)=23.607 E(NOE )=14.178 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1586.564 E(kin)=777.451 temperature=969.594 | | Etotal =809.113 grad(E)=67.885 E(BOND)=261.078 E(ANGL)=395.489 | | E(IMPR)=87.494 E(VDW )=18.147 E(CDIH)=25.988 E(NOE )=20.916 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1573.141 E(kin)=799.322 temperature=996.871 | | Etotal =773.818 grad(E)=65.241 E(BOND)=238.203 E(ANGL)=388.987 | | E(IMPR)=90.816 E(VDW )=18.400 E(CDIH)=19.162 E(NOE )=18.250 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1569.558 E(kin)=775.189 temperature=966.773 | | Etotal =794.369 grad(E)=68.141 E(BOND)=285.648 E(ANGL)=377.682 | | E(IMPR)=81.468 E(VDW )=19.258 E(CDIH)=16.959 E(NOE )=13.354 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1595.237 E(kin)=790.245 temperature=985.550 | | Etotal =804.993 grad(E)=66.301 E(BOND)=295.351 E(ANGL)=370.675 | | E(IMPR)=85.993 E(VDW )=20.453 E(CDIH)=21.040 E(NOE )=11.480 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1590.057 E(kin)=794.178 temperature=990.455 | | Etotal =795.879 grad(E)=68.429 E(BOND)=282.480 E(ANGL)=396.014 | | E(IMPR)=68.626 E(VDW )=20.279 E(CDIH)=17.187 E(NOE )=11.294 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1590.578 E(kin)=819.835 temperature=1022.453 | | Etotal =770.743 grad(E)=66.124 E(BOND)=278.215 E(ANGL)=376.637 | | E(IMPR)=64.080 E(VDW )=19.174 E(CDIH)=20.784 E(NOE )=11.853 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1581.133 E(kin)=771.533 temperature=962.213 | | Etotal =809.600 grad(E)=69.394 E(BOND)=317.635 E(ANGL)=354.827 | | E(IMPR)=83.214 E(VDW )=18.456 E(CDIH)=18.521 E(NOE )=16.947 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1584.616 E(kin)=821.904 temperature=1025.033 | | Etotal =762.712 grad(E)=68.209 E(BOND)=287.751 E(ANGL)=355.851 | | E(IMPR)=67.907 E(VDW )=20.624 E(CDIH)=16.305 E(NOE )=14.274 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1605.855 E(kin)=844.191 temperature=1052.828 | | Etotal =761.665 grad(E)=65.721 E(BOND)=246.128 E(ANGL)=384.010 | | E(IMPR)=66.569 E(VDW )=22.276 E(CDIH)=17.135 E(NOE )=25.547 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1569.227 E(kin)=796.192 temperature=992.966 | | Etotal =773.036 grad(E)=66.244 E(BOND)=254.077 E(ANGL)=370.752 | | E(IMPR)=83.680 E(VDW )=24.641 E(CDIH)=24.031 E(NOE )=15.855 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1605.488 E(kin)=825.395 temperature=1029.387 | | Etotal =780.093 grad(E)=66.152 E(BOND)=241.871 E(ANGL)=368.998 | | E(IMPR)=104.059 E(VDW )=25.663 E(CDIH)=26.338 E(NOE )=13.165 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1603.245 E(kin)=850.740 temperature=1060.996 | | Etotal =752.505 grad(E)=66.771 E(BOND)=250.959 E(ANGL)=356.520 | | E(IMPR)=74.360 E(VDW )=26.970 E(CDIH)=22.751 E(NOE )=20.945 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1605.552 E(kin)=780.084 temperature=972.878 | | Etotal =825.468 grad(E)=67.991 E(BOND)=297.720 E(ANGL)=372.565 | | E(IMPR)=82.069 E(VDW )=27.462 E(CDIH)=20.805 E(NOE )=24.846 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1613.966 E(kin)=814.010 temperature=1015.189 | | Etotal =799.955 grad(E)=68.994 E(BOND)=321.240 E(ANGL)=335.831 | | E(IMPR)=76.159 E(VDW )=26.958 E(CDIH)=25.663 E(NOE )=14.104 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1605.408 E(kin)=825.009 temperature=1028.906 | | Etotal =780.399 grad(E)=65.886 E(BOND)=253.236 E(ANGL)=399.436 | | E(IMPR)=66.710 E(VDW )=25.625 E(CDIH)=19.297 E(NOE )=16.095 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1600.146 E(kin)=762.688 temperature=951.183 | | Etotal =837.458 grad(E)=69.797 E(BOND)=309.259 E(ANGL)=369.658 | | E(IMPR)=94.484 E(VDW )=27.560 E(CDIH)=16.128 E(NOE )=20.369 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1609.751 E(kin)=792.547 temperature=988.420 | | Etotal =817.205 grad(E)=70.860 E(BOND)=319.355 E(ANGL)=367.098 | | E(IMPR)=68.968 E(VDW )=23.984 E(CDIH)=21.166 E(NOE )=16.634 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1606.197 E(kin)=810.112 temperature=1010.327 | | Etotal =796.085 grad(E)=66.091 E(BOND)=267.452 E(ANGL)=381.558 | | E(IMPR)=89.901 E(VDW )=22.971 E(CDIH)=23.088 E(NOE )=11.114 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1599.245 E(kin)=767.335 temperature=956.978 | | Etotal =831.910 grad(E)=69.883 E(BOND)=289.938 E(ANGL)=405.040 | | E(IMPR)=78.351 E(VDW )=20.213 E(CDIH)=19.499 E(NOE )=18.871 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1570.976 E(kin)=790.981 temperature=986.468 | | Etotal =779.995 grad(E)=66.483 E(BOND)=266.242 E(ANGL)=367.326 | | E(IMPR)=92.628 E(VDW )=18.598 E(CDIH)=22.197 E(NOE )=13.004 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1569.907 E(kin)=804.830 temperature=1003.739 | | Etotal =765.077 grad(E)=67.007 E(BOND)=273.392 E(ANGL)=365.372 | | E(IMPR)=76.831 E(VDW )=19.474 E(CDIH)=17.441 E(NOE )=12.567 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2911.449 E(kin)=758.148 temperature=945.520 | | Etotal =2153.301 grad(E)=161.938 E(BOND)=300.372 E(ANGL)=954.786 | | E(IMPR)=837.853 E(VDW )=19.780 E(CDIH)=21.117 E(NOE )=19.393 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1833.544 E(kin)=861.429 temperature=1074.327 | | Etotal =972.115 grad(E)=103.821 E(BOND)=302.120 E(ANGL)=429.059 | | E(IMPR)=173.526 E(VDW )=21.339 E(CDIH)=22.089 E(NOE )=23.982 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1741.102 E(kin)=808.232 temperature=1007.982 | | Etotal =932.870 grad(E)=103.820 E(BOND)=270.335 E(ANGL)=400.267 | | E(IMPR)=199.155 E(VDW )=20.400 E(CDIH)=24.568 E(NOE )=18.145 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1732.057 E(kin)=777.044 temperature=969.086 | | Etotal =955.013 grad(E)=106.108 E(BOND)=307.788 E(ANGL)=403.549 | | E(IMPR)=176.803 E(VDW )=19.256 E(CDIH)=28.083 E(NOE )=19.535 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1722.224 E(kin)=815.297 temperature=1016.793 | | Etotal =906.928 grad(E)=98.460 E(BOND)=283.841 E(ANGL)=401.207 | | E(IMPR)=142.700 E(VDW )=20.169 E(CDIH)=35.277 E(NOE )=23.734 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1731.094 E(kin)=778.507 temperature=970.911 | | Etotal =952.587 grad(E)=105.621 E(BOND)=320.195 E(ANGL)=425.227 | | E(IMPR)=147.371 E(VDW )=20.802 E(CDIH)=16.099 E(NOE )=22.893 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1720.245 E(kin)=770.641 temperature=961.101 | | Etotal =949.604 grad(E)=102.810 E(BOND)=297.958 E(ANGL)=465.525 | | E(IMPR)=134.167 E(VDW )=21.289 E(CDIH)=18.479 E(NOE )=12.184 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1716.439 E(kin)=841.262 temperature=1049.175 | | Etotal =875.177 grad(E)=99.158 E(BOND)=267.308 E(ANGL)=376.722 | | E(IMPR)=163.551 E(VDW )=21.729 E(CDIH)=25.900 E(NOE )=19.968 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1723.514 E(kin)=852.874 temperature=1063.657 | | Etotal =870.640 grad(E)=99.137 E(BOND)=301.422 E(ANGL)=360.880 | | E(IMPR)=138.677 E(VDW )=21.419 E(CDIH)=27.806 E(NOE )=20.434 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1728.837 E(kin)=824.121 temperature=1027.799 | | Etotal =904.716 grad(E)=96.860 E(BOND)=258.406 E(ANGL)=434.704 | | E(IMPR)=153.971 E(VDW )=21.977 E(CDIH)=26.260 E(NOE )=9.397 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1734.194 E(kin)=775.971 temperature=967.748 | | Etotal =958.224 grad(E)=104.270 E(BOND)=322.768 E(ANGL)=412.640 | | E(IMPR)=152.663 E(VDW )=23.174 E(CDIH)=24.347 E(NOE )=22.633 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1710.438 E(kin)=833.866 temperature=1039.952 | | Etotal =876.572 grad(E)=94.890 E(BOND)=278.261 E(ANGL)=423.413 | | E(IMPR)=109.270 E(VDW )=22.476 E(CDIH)=23.884 E(NOE )=19.268 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1715.428 E(kin)=807.025 temperature=1006.478 | | Etotal =908.403 grad(E)=98.156 E(BOND)=308.783 E(ANGL)=409.684 | | E(IMPR)=119.321 E(VDW )=22.624 E(CDIH)=21.509 E(NOE )=26.481 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1708.788 E(kin)=776.439 temperature=968.332 | | Etotal =932.349 grad(E)=99.964 E(BOND)=294.267 E(ANGL)=455.957 | | E(IMPR)=119.247 E(VDW )=24.856 E(CDIH)=22.978 E(NOE )=15.044 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1711.522 E(kin)=793.685 temperature=989.840 | | Etotal =917.837 grad(E)=99.856 E(BOND)=287.246 E(ANGL)=457.694 | | E(IMPR)=108.925 E(VDW )=23.972 E(CDIH)=25.792 E(NOE )=14.208 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1748.401 E(kin)=794.233 temperature=990.523 | | Etotal =954.169 grad(E)=104.526 E(BOND)=320.829 E(ANGL)=434.192 | | E(IMPR)=122.441 E(VDW )=23.214 E(CDIH)=27.713 E(NOE )=25.779 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1741.073 E(kin)=823.193 temperature=1026.641 | | Etotal =917.879 grad(E)=102.403 E(BOND)=314.304 E(ANGL)=383.733 | | E(IMPR)=143.840 E(VDW )=23.198 E(CDIH)=33.523 E(NOE )=19.282 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1739.896 E(kin)=788.319 temperature=983.148 | | Etotal =951.577 grad(E)=103.183 E(BOND)=309.779 E(ANGL)=452.691 | | E(IMPR)=124.792 E(VDW )=23.160 E(CDIH)=31.033 E(NOE )=10.122 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1715.166 E(kin)=780.940 temperature=973.946 | | Etotal =934.225 grad(E)=101.613 E(BOND)=313.861 E(ANGL)=412.762 | | E(IMPR)=139.444 E(VDW )=23.127 E(CDIH)=28.475 E(NOE )=16.557 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1710.834 E(kin)=822.164 temperature=1025.357 | | Etotal =888.670 grad(E)=97.275 E(BOND)=311.166 E(ANGL)=397.384 | | E(IMPR)=110.385 E(VDW )=22.058 E(CDIH)=31.339 E(NOE )=16.337 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1711.235 E(kin)=802.321 temperature=1000.611 | | Etotal =908.913 grad(E)=97.878 E(BOND)=306.411 E(ANGL)=420.804 | | E(IMPR)=115.622 E(VDW )=22.291 E(CDIH)=27.323 E(NOE )=16.462 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1719.016 E(kin)=811.337 temperature=1011.854 | | Etotal =907.679 grad(E)=97.532 E(BOND)=271.752 E(ANGL)=419.005 | | E(IMPR)=130.734 E(VDW )=21.476 E(CDIH)=33.674 E(NOE )=31.039 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1725.758 E(kin)=808.233 temperature=1007.983 | | Etotal =917.525 grad(E)=99.849 E(BOND)=270.497 E(ANGL)=455.321 | | E(IMPR)=122.317 E(VDW )=20.562 E(CDIH)=25.352 E(NOE )=23.477 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1719.815 E(kin)=769.992 temperature=960.292 | | Etotal =949.823 grad(E)=102.628 E(BOND)=313.123 E(ANGL)=468.067 | | E(IMPR)=110.777 E(VDW )=22.598 E(CDIH)=21.697 E(NOE )=13.562 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1744.060 E(kin)=758.045 temperature=945.392 | | Etotal =986.015 grad(E)=106.267 E(BOND)=348.509 E(ANGL)=444.840 | | E(IMPR)=120.888 E(VDW )=23.688 E(CDIH)=29.614 E(NOE )=18.476 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1722.692 E(kin)=864.016 temperature=1077.553 | | Etotal =858.676 grad(E)=98.343 E(BOND)=274.132 E(ANGL)=390.411 | | E(IMPR)=126.196 E(VDW )=22.530 E(CDIH)=33.100 E(NOE )=12.307 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1721.948 E(kin)=800.034 temperature=997.758 | | Etotal =921.915 grad(E)=99.886 E(BOND)=299.962 E(ANGL)=426.608 | | E(IMPR)=121.132 E(VDW )=23.128 E(CDIH)=35.363 E(NOE )=15.721 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1740.613 E(kin)=783.360 temperature=976.963 | | Etotal =957.253 grad(E)=101.506 E(BOND)=301.342 E(ANGL)=460.390 | | E(IMPR)=120.416 E(VDW )=24.040 E(CDIH)=34.486 E(NOE )=16.579 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1729.125 E(kin)=802.082 temperature=1000.312 | | Etotal =927.043 grad(E)=100.427 E(BOND)=323.512 E(ANGL)=396.894 | | E(IMPR)=138.882 E(VDW )=22.926 E(CDIH)=28.031 E(NOE )=16.798 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1707.374 E(kin)=787.829 temperature=982.537 | | Etotal =919.545 grad(E)=101.970 E(BOND)=295.001 E(ANGL)=438.694 | | E(IMPR)=125.374 E(VDW )=21.898 E(CDIH)=24.103 E(NOE )=14.475 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1707.078 E(kin)=780.685 temperature=973.628 | | Etotal =926.392 grad(E)=104.374 E(BOND)=270.412 E(ANGL)=471.726 | | E(IMPR)=120.505 E(VDW )=21.357 E(CDIH)=23.221 E(NOE )=19.171 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1702.700 E(kin)=795.853 temperature=992.544 | | Etotal =906.847 grad(E)=101.781 E(BOND)=258.225 E(ANGL)=477.038 | | E(IMPR)=106.533 E(VDW )=20.430 E(CDIH)=22.225 E(NOE )=22.397 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1696.933 E(kin)=820.829 temperature=1023.693 | | Etotal =876.103 grad(E)=96.842 E(BOND)=286.623 E(ANGL)=406.482 | | E(IMPR)=123.125 E(VDW )=18.933 E(CDIH)=22.995 E(NOE )=17.945 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1712.204 E(kin)=769.309 temperature=959.439 | | Etotal =942.896 grad(E)=102.792 E(BOND)=333.095 E(ANGL)=432.911 | | E(IMPR)=113.557 E(VDW )=19.391 E(CDIH)=25.294 E(NOE )=18.648 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1687.073 E(kin)=828.917 temperature=1033.779 | | Etotal =858.156 grad(E)=97.011 E(BOND)=290.359 E(ANGL)=417.299 | | E(IMPR)=92.925 E(VDW )=21.882 E(CDIH)=20.900 E(NOE )=14.791 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1721.110 E(kin)=808.888 temperature=1008.800 | | Etotal =912.223 grad(E)=103.628 E(BOND)=311.972 E(ANGL)=410.442 | | E(IMPR)=124.308 E(VDW )=21.690 E(CDIH)=23.147 E(NOE )=20.663 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1713.474 E(kin)=780.132 temperature=972.938 | | Etotal =933.341 grad(E)=103.007 E(BOND)=313.557 E(ANGL)=429.297 | | E(IMPR)=118.199 E(VDW )=21.956 E(CDIH)=26.673 E(NOE )=23.659 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1703.732 E(kin)=821.874 temperature=1024.995 | | Etotal =881.858 grad(E)=97.283 E(BOND)=283.305 E(ANGL)=420.778 | | E(IMPR)=112.829 E(VDW )=21.569 E(CDIH)=24.696 E(NOE )=18.682 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1704.223 E(kin)=801.622 temperature=999.739 | | Etotal =902.600 grad(E)=96.493 E(BOND)=279.441 E(ANGL)=440.834 | | E(IMPR)=116.339 E(VDW )=21.818 E(CDIH)=26.187 E(NOE )=17.982 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1696.870 E(kin)=813.496 temperature=1014.548 | | Etotal =883.374 grad(E)=96.678 E(BOND)=334.964 E(ANGL)=397.420 | | E(IMPR)=87.433 E(VDW )=21.539 E(CDIH)=21.566 E(NOE )=20.452 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1688.418 E(kin)=779.142 temperature=971.703 | | Etotal =909.276 grad(E)=96.998 E(BOND)=353.938 E(ANGL)=414.919 | | E(IMPR)=89.857 E(VDW )=20.335 E(CDIH)=18.346 E(NOE )=11.880 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1697.070 E(kin)=786.656 temperature=981.074 | | Etotal =910.414 grad(E)=95.879 E(BOND)=322.790 E(ANGL)=442.083 | | E(IMPR)=90.562 E(VDW )=20.171 E(CDIH)=25.914 E(NOE )=8.894 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1708.839 E(kin)=837.701 temperature=1044.734 | | Etotal =871.138 grad(E)=94.356 E(BOND)=280.678 E(ANGL)=427.148 | | E(IMPR)=93.434 E(VDW )=19.022 E(CDIH)=40.132 E(NOE )=10.723 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1723.588 E(kin)=798.753 temperature=996.161 | | Etotal =924.835 grad(E)=101.724 E(BOND)=309.886 E(ANGL)=447.668 | | E(IMPR)=104.698 E(VDW )=17.805 E(CDIH)=30.230 E(NOE )=14.548 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1703.442 E(kin)=819.996 temperature=1022.654 | | Etotal =883.445 grad(E)=100.459 E(BOND)=315.036 E(ANGL)=391.868 | | E(IMPR)=109.912 E(VDW )=17.475 E(CDIH)=30.989 E(NOE )=18.166 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1706.076 E(kin)=759.462 temperature=947.159 | | Etotal =946.614 grad(E)=101.030 E(BOND)=325.704 E(ANGL)=424.546 | | E(IMPR)=118.929 E(VDW )=16.445 E(CDIH)=37.277 E(NOE )=23.714 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1694.077 E(kin)=771.619 temperature=962.321 | | Etotal =922.458 grad(E)=100.527 E(BOND)=290.951 E(ANGL)=446.279 | | E(IMPR)=126.735 E(VDW )=15.579 E(CDIH)=27.451 E(NOE )=15.464 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1692.851 E(kin)=784.087 temperature=977.870 | | Etotal =908.764 grad(E)=102.445 E(BOND)=320.127 E(ANGL)=421.690 | | E(IMPR)=114.410 E(VDW )=14.739 E(CDIH)=24.580 E(NOE )=13.218 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1695.969 E(kin)=777.833 temperature=970.071 | | Etotal =918.136 grad(E)=98.369 E(BOND)=351.407 E(ANGL)=381.009 | | E(IMPR)=120.467 E(VDW )=15.327 E(CDIH)=25.403 E(NOE )=24.523 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1693.725 E(kin)=799.308 temperature=996.853 | | Etotal =894.417 grad(E)=95.313 E(BOND)=305.038 E(ANGL)=416.482 | | E(IMPR)=115.569 E(VDW )=16.368 E(CDIH)=22.063 E(NOE )=18.896 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1697.776 E(kin)=794.812 temperature=991.246 | | Etotal =902.964 grad(E)=96.911 E(BOND)=297.972 E(ANGL)=413.580 | | E(IMPR)=122.987 E(VDW )=17.521 E(CDIH)=28.234 E(NOE )=22.670 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1706.394 E(kin)=821.468 temperature=1024.489 | | Etotal =884.926 grad(E)=98.820 E(BOND)=296.238 E(ANGL)=405.586 | | E(IMPR)=112.703 E(VDW )=16.330 E(CDIH)=24.118 E(NOE )=29.952 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1678.062 E(kin)=796.035 temperature=992.771 | | Etotal =882.026 grad(E)=98.058 E(BOND)=295.200 E(ANGL)=394.388 | | E(IMPR)=119.256 E(VDW )=16.406 E(CDIH)=25.077 E(NOE )=31.698 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1689.228 E(kin)=841.457 temperature=1049.419 | | Etotal =847.771 grad(E)=94.607 E(BOND)=232.935 E(ANGL)=438.016 | | E(IMPR)=115.579 E(VDW )=16.590 E(CDIH)=29.490 E(NOE )=15.162 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1691.398 E(kin)=839.548 temperature=1047.037 | | Etotal =851.850 grad(E)=98.004 E(BOND)=287.000 E(ANGL)=408.401 | | E(IMPR)=90.488 E(VDW )=15.315 E(CDIH)=29.029 E(NOE )=21.617 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1685.096 E(kin)=780.327 temperature=973.180 | | Etotal =904.769 grad(E)=100.293 E(BOND)=329.514 E(ANGL)=388.087 | | E(IMPR)=115.256 E(VDW )=15.699 E(CDIH)=28.999 E(NOE )=27.214 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1676.049 E(kin)=755.588 temperature=942.328 | | Etotal =920.460 grad(E)=101.658 E(BOND)=327.685 E(ANGL)=421.396 | | E(IMPR)=103.719 E(VDW )=16.125 E(CDIH)=29.570 E(NOE )=21.965 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1690.909 E(kin)=819.254 temperature=1021.728 | | Etotal =871.655 grad(E)=99.310 E(BOND)=283.113 E(ANGL)=414.427 | | E(IMPR)=103.708 E(VDW )=17.018 E(CDIH)=23.570 E(NOE )=29.820 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1668.585 E(kin)=841.313 temperature=1049.239 | | Etotal =827.273 grad(E)=93.802 E(BOND)=249.856 E(ANGL)=381.277 | | E(IMPR)=118.280 E(VDW )=17.682 E(CDIH)=22.406 E(NOE )=37.772 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1693.625 E(kin)=838.790 temperature=1046.093 | | Etotal =854.835 grad(E)=96.398 E(BOND)=291.099 E(ANGL)=397.307 | | E(IMPR)=102.271 E(VDW )=19.047 E(CDIH)=26.977 E(NOE )=18.134 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1666.352 E(kin)=801.211 temperature=999.226 | | Etotal =865.141 grad(E)=91.720 E(BOND)=284.001 E(ANGL)=406.594 | | E(IMPR)=102.733 E(VDW )=16.996 E(CDIH)=29.585 E(NOE )=25.231 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1694.916 E(kin)=806.825 temperature=1006.228 | | Etotal =888.091 grad(E)=99.747 E(BOND)=335.194 E(ANGL)=385.383 | | E(IMPR)=93.997 E(VDW )=17.017 E(CDIH)=31.364 E(NOE )=25.136 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1695.646 E(kin)=815.189 temperature=1016.659 | | Etotal =880.457 grad(E)=98.029 E(BOND)=268.858 E(ANGL)=445.462 | | E(IMPR)=97.191 E(VDW )=16.514 E(CDIH)=31.277 E(NOE )=21.154 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1688.295 E(kin)=815.408 temperature=1016.931 | | Etotal =872.887 grad(E)=98.960 E(BOND)=311.918 E(ANGL)=364.628 | | E(IMPR)=122.624 E(VDW )=17.058 E(CDIH)=33.249 E(NOE )=23.410 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1700.574 E(kin)=774.831 temperature=966.326 | | Etotal =925.744 grad(E)=97.707 E(BOND)=307.151 E(ANGL)=469.462 | | E(IMPR)=73.514 E(VDW )=17.011 E(CDIH)=38.278 E(NOE )=20.327 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1703.280 E(kin)=804.944 temperature=1003.882 | | Etotal =898.336 grad(E)=96.627 E(BOND)=269.645 E(ANGL)=419.031 | | E(IMPR)=135.055 E(VDW )=16.721 E(CDIH)=34.793 E(NOE )=23.091 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1714.053 E(kin)=802.045 temperature=1000.266 | | Etotal =912.008 grad(E)=99.220 E(BOND)=316.613 E(ANGL)=425.333 | | E(IMPR)=99.829 E(VDW )=17.191 E(CDIH)=31.308 E(NOE )=21.736 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1684.053 E(kin)=801.571 temperature=999.675 | | Etotal =882.483 grad(E)=99.735 E(BOND)=297.261 E(ANGL)=385.669 | | E(IMPR)=127.014 E(VDW )=15.624 E(CDIH)=29.420 E(NOE )=27.496 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1697.865 E(kin)=780.604 temperature=973.527 | | Etotal =917.261 grad(E)=99.435 E(BOND)=299.510 E(ANGL)=444.094 | | E(IMPR)=97.113 E(VDW )=16.518 E(CDIH)=25.911 E(NOE )=34.115 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1690.430 E(kin)=789.117 temperature=984.143 | | Etotal =901.313 grad(E)=101.285 E(BOND)=258.890 E(ANGL)=481.496 | | E(IMPR)=102.579 E(VDW )=15.765 E(CDIH)=24.369 E(NOE )=18.213 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1679.356 E(kin)=831.683 temperature=1037.230 | | Etotal =847.673 grad(E)=97.636 E(BOND)=295.257 E(ANGL)=409.372 | | E(IMPR)=90.108 E(VDW )=16.165 E(CDIH)=20.637 E(NOE )=16.133 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1662.910 E(kin)=756.014 temperature=942.859 | | Etotal =906.895 grad(E)=97.183 E(BOND)=299.007 E(ANGL)=427.531 | | E(IMPR)=126.032 E(VDW )=15.840 E(CDIH)=14.220 E(NOE )=24.265 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1678.357 E(kin)=764.420 temperature=953.343 | | Etotal =913.936 grad(E)=100.383 E(BOND)=301.031 E(ANGL)=431.307 | | E(IMPR)=116.670 E(VDW )=16.054 E(CDIH)=18.993 E(NOE )=29.881 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1674.818 E(kin)=734.660 temperature=916.228 | | Etotal =940.157 grad(E)=100.784 E(BOND)=345.651 E(ANGL)=420.413 | | E(IMPR)=116.924 E(VDW )=14.990 E(CDIH)=19.640 E(NOE )=22.540 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1651.310 E(kin)=843.749 temperature=1052.277 | | Etotal =807.561 grad(E)=93.991 E(BOND)=274.535 E(ANGL)=347.357 | | E(IMPR)=124.709 E(VDW )=15.544 E(CDIH)=20.801 E(NOE )=24.614 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1662.589 E(kin)=818.228 temperature=1020.449 | | Etotal =844.361 grad(E)=95.298 E(BOND)=285.324 E(ANGL)=420.927 | | E(IMPR)=79.228 E(VDW )=14.402 E(CDIH)=20.248 E(NOE )=24.232 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1674.833 E(kin)=788.800 temperature=983.747 | | Etotal =886.034 grad(E)=99.164 E(BOND)=283.668 E(ANGL)=438.938 | | E(IMPR)=104.903 E(VDW )=14.115 E(CDIH)=24.138 E(NOE )=20.272 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1696.198 E(kin)=791.401 temperature=986.991 | | Etotal =904.797 grad(E)=100.940 E(BOND)=299.909 E(ANGL)=443.136 | | E(IMPR)=103.214 E(VDW )=13.950 E(CDIH)=34.619 E(NOE )=9.970 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1700.214 E(kin)=792.721 temperature=988.637 | | Etotal =907.493 grad(E)=98.727 E(BOND)=287.599 E(ANGL)=458.961 | | E(IMPR)=96.273 E(VDW )=14.336 E(CDIH)=36.017 E(NOE )=14.307 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1690.089 E(kin)=784.788 temperature=978.744 | | Etotal =905.302 grad(E)=99.880 E(BOND)=286.885 E(ANGL)=448.263 | | E(IMPR)=111.180 E(VDW )=14.714 E(CDIH)=30.847 E(NOE )=13.414 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1679.933 E(kin)=817.257 temperature=1019.238 | | Etotal =862.676 grad(E)=97.581 E(BOND)=255.576 E(ANGL)=431.465 | | E(IMPR)=104.243 E(VDW )=15.656 E(CDIH)=35.008 E(NOE )=20.727 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1710.469 E(kin)=792.956 temperature=988.931 | | Etotal =917.513 grad(E)=100.792 E(BOND)=289.177 E(ANGL)=460.966 | | E(IMPR)=96.178 E(VDW )=18.377 E(CDIH)=25.431 E(NOE )=27.385 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1678.372 E(kin)=774.725 temperature=966.195 | | Etotal =903.647 grad(E)=98.375 E(BOND)=307.616 E(ANGL)=424.151 | | E(IMPR)=106.842 E(VDW )=19.794 E(CDIH)=22.090 E(NOE )=23.155 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1691.776 E(kin)=787.025 temperature=981.534 | | Etotal =904.752 grad(E)=103.902 E(BOND)=325.123 E(ANGL)=428.359 | | E(IMPR)=95.649 E(VDW )=18.543 E(CDIH)=15.593 E(NOE )=21.484 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1713.139 E(kin)=782.471 temperature=975.855 | | Etotal =930.668 grad(E)=105.800 E(BOND)=274.559 E(ANGL)=458.016 | | E(IMPR)=136.523 E(VDW )=17.943 E(CDIH)=14.302 E(NOE )=29.326 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1670.953 E(kin)=821.298 temperature=1024.278 | | Etotal =849.654 grad(E)=98.340 E(BOND)=299.652 E(ANGL)=395.004 | | E(IMPR)=100.803 E(VDW )=17.553 E(CDIH)=18.884 E(NOE )=17.758 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1699.951 E(kin)=760.585 temperature=948.559 | | Etotal =939.366 grad(E)=101.506 E(BOND)=304.754 E(ANGL)=460.586 | | E(IMPR)=103.133 E(VDW )=18.141 E(CDIH)=31.323 E(NOE )=21.430 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1732.125 E(kin)=806.637 temperature=1005.993 | | Etotal =925.488 grad(E)=104.198 E(BOND)=305.833 E(ANGL)=440.405 | | E(IMPR)=103.189 E(VDW )=19.151 E(CDIH)=36.835 E(NOE )=20.075 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1664.281 E(kin)=797.764 temperature=994.927 | | Etotal =866.517 grad(E)=96.263 E(BOND)=301.679 E(ANGL)=419.010 | | E(IMPR)=76.125 E(VDW )=18.546 E(CDIH)=28.857 E(NOE )=22.301 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1673.817 E(kin)=820.046 temperature=1022.716 | | Etotal =853.771 grad(E)=97.105 E(BOND)=283.733 E(ANGL)=417.127 | | E(IMPR)=85.960 E(VDW )=18.507 E(CDIH)=26.557 E(NOE )=21.888 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1682.585 E(kin)=823.929 temperature=1027.559 | | Etotal =858.656 grad(E)=100.629 E(BOND)=279.212 E(ANGL)=405.508 | | E(IMPR)=113.582 E(VDW )=17.068 E(CDIH)=19.405 E(NOE )=23.880 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1701.996 E(kin)=797.272 temperature=994.314 | | Etotal =904.723 grad(E)=104.252 E(BOND)=310.767 E(ANGL)=424.342 | | E(IMPR)=97.776 E(VDW )=17.401 E(CDIH)=28.615 E(NOE )=25.823 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1703.120 E(kin)=762.230 temperature=950.611 | | Etotal =940.890 grad(E)=105.533 E(BOND)=327.538 E(ANGL)=422.840 | | E(IMPR)=108.760 E(VDW )=18.264 E(CDIH)=35.236 E(NOE )=28.252 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1680.070 E(kin)=766.898 temperature=956.432 | | Etotal =913.172 grad(E)=103.218 E(BOND)=305.613 E(ANGL)=421.609 | | E(IMPR)=114.320 E(VDW )=16.524 E(CDIH)=33.198 E(NOE )=21.908 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1679.522 E(kin)=834.487 temperature=1040.726 | | Etotal =845.035 grad(E)=96.353 E(BOND)=282.561 E(ANGL)=393.539 | | E(IMPR)=106.292 E(VDW )=16.196 E(CDIH)=26.024 E(NOE )=20.424 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1675.123 E(kin)=818.048 temperature=1020.224 | | Etotal =857.075 grad(E)=100.257 E(BOND)=272.258 E(ANGL)=407.194 | | E(IMPR)=119.671 E(VDW )=15.344 E(CDIH)=27.520 E(NOE )=15.089 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1689.955 E(kin)=811.506 temperature=1012.066 | | Etotal =878.448 grad(E)=100.975 E(BOND)=273.503 E(ANGL)=410.421 | | E(IMPR)=128.481 E(VDW )=15.511 E(CDIH)=32.080 E(NOE )=18.452 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1691.675 E(kin)=795.207 temperature=991.738 | | Etotal =896.468 grad(E)=99.642 E(BOND)=316.724 E(ANGL)=390.912 | | E(IMPR)=113.305 E(VDW )=14.218 E(CDIH)=42.035 E(NOE )=19.275 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1698.350 E(kin)=829.173 temperature=1034.099 | | Etotal =869.177 grad(E)=96.512 E(BOND)=274.734 E(ANGL)=394.515 | | E(IMPR)=124.818 E(VDW )=14.139 E(CDIH)=32.317 E(NOE )=28.654 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1697.183 E(kin)=859.484 temperature=1071.901 | | Etotal =837.700 grad(E)=94.474 E(BOND)=258.365 E(ANGL)=397.312 | | E(IMPR)=101.128 E(VDW )=14.625 E(CDIH)=34.836 E(NOE )=31.433 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1710.672 E(kin)=801.129 temperature=999.124 | | Etotal =909.543 grad(E)=95.527 E(BOND)=305.506 E(ANGL)=407.414 | | E(IMPR)=112.180 E(VDW )=14.649 E(CDIH)=36.108 E(NOE )=33.687 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1700.773 E(kin)=830.771 temperature=1036.092 | | Etotal =870.001 grad(E)=95.878 E(BOND)=297.575 E(ANGL)=411.164 | | E(IMPR)=94.455 E(VDW )=15.218 E(CDIH)=28.682 E(NOE )=22.908 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1660.757 E(kin)=815.759 temperature=1017.370 | | Etotal =844.998 grad(E)=99.348 E(BOND)=293.312 E(ANGL)=360.303 | | E(IMPR)=132.722 E(VDW )=16.246 E(CDIH)=19.357 E(NOE )=23.057 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1691.951 E(kin)=789.709 temperature=984.882 | | Etotal =902.242 grad(E)=103.143 E(BOND)=304.499 E(ANGL)=401.593 | | E(IMPR)=127.110 E(VDW )=19.611 E(CDIH)=17.948 E(NOE )=31.481 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1717.674 E(kin)=802.895 temperature=1001.326 | | Etotal =914.779 grad(E)=101.969 E(BOND)=307.978 E(ANGL)=445.217 | | E(IMPR)=100.459 E(VDW )=21.705 E(CDIH)=16.852 E(NOE )=22.568 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1689.792 E(kin)=772.470 temperature=963.382 | | Etotal =917.322 grad(E)=100.485 E(BOND)=270.024 E(ANGL)=467.544 | | E(IMPR)=115.340 E(VDW )=22.754 E(CDIH)=21.967 E(NOE )=19.694 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1707.149 E(kin)=779.368 temperature=971.985 | | Etotal =927.781 grad(E)=99.201 E(BOND)=275.126 E(ANGL)=439.537 | | E(IMPR)=135.433 E(VDW )=21.064 E(CDIH)=24.037 E(NOE )=32.583 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1708.396 E(kin)=800.923 temperature=998.866 | | Etotal =907.473 grad(E)=101.400 E(BOND)=264.038 E(ANGL)=456.482 | | E(IMPR)=111.132 E(VDW )=19.704 E(CDIH)=28.004 E(NOE )=28.114 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1684.348 E(kin)=814.418 temperature=1015.697 | | Etotal =869.931 grad(E)=97.534 E(BOND)=289.871 E(ANGL)=393.210 | | E(IMPR)=121.493 E(VDW )=16.630 E(CDIH)=27.696 E(NOE )=21.030 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1690.996 E(kin)=858.852 temperature=1071.113 | | Etotal =832.144 grad(E)=95.090 E(BOND)=306.242 E(ANGL)=371.132 | | E(IMPR)=89.561 E(VDW )=15.191 E(CDIH)=24.952 E(NOE )=25.066 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1688.051 E(kin)=765.140 temperature=954.240 | | Etotal =922.911 grad(E)=98.858 E(BOND)=318.226 E(ANGL)=417.420 | | E(IMPR)=113.403 E(VDW )=15.063 E(CDIH)=25.067 E(NOE )=33.733 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1695.981 E(kin)=768.030 temperature=957.844 | | Etotal =927.951 grad(E)=100.181 E(BOND)=319.872 E(ANGL)=416.995 | | E(IMPR)=115.200 E(VDW )=15.551 E(CDIH)=32.828 E(NOE )=27.505 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1660.383 E(kin)=843.372 temperature=1051.807 | | Etotal =817.011 grad(E)=90.881 E(BOND)=290.550 E(ANGL)=343.722 | | E(IMPR)=117.642 E(VDW )=14.862 E(CDIH)=28.505 E(NOE )=21.729 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1674.107 E(kin)=785.906 temperature=980.138 | | Etotal =888.201 grad(E)=97.746 E(BOND)=335.087 E(ANGL)=384.763 | | E(IMPR)=117.795 E(VDW )=16.986 E(CDIH)=18.732 E(NOE )=14.839 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1696.292 E(kin)=807.825 temperature=1007.474 | | Etotal =888.467 grad(E)=99.936 E(BOND)=287.729 E(ANGL)=422.151 | | E(IMPR)=113.541 E(VDW )=16.974 E(CDIH)=21.080 E(NOE )=26.992 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1700.969 E(kin)=853.019 temperature=1063.838 | | Etotal =847.950 grad(E)=97.767 E(BOND)=268.309 E(ANGL)=381.987 | | E(IMPR)=122.225 E(VDW )=15.420 E(CDIH)=26.177 E(NOE )=33.832 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1686.603 E(kin)=824.755 temperature=1028.589 | | Etotal =861.848 grad(E)=95.460 E(BOND)=323.066 E(ANGL)=373.157 | | E(IMPR)=102.296 E(VDW )=16.041 E(CDIH)=27.937 E(NOE )=19.352 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1690.650 E(kin)=784.716 temperature=978.654 | | Etotal =905.934 grad(E)=97.789 E(BOND)=310.515 E(ANGL)=424.503 | | E(IMPR)=108.708 E(VDW )=15.011 E(CDIH)=25.989 E(NOE )=21.208 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1663.581 E(kin)=769.376 temperature=959.523 | | Etotal =894.205 grad(E)=98.380 E(BOND)=335.025 E(ANGL)=429.902 | | E(IMPR)=81.340 E(VDW )=14.754 E(CDIH)=18.739 E(NOE )=14.444 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1669.573 E(kin)=773.452 temperature=964.607 | | Etotal =896.121 grad(E)=100.039 E(BOND)=301.998 E(ANGL)=416.753 | | E(IMPR)=117.907 E(VDW )=15.463 E(CDIH)=20.289 E(NOE )=23.711 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1670.176 E(kin)=806.102 temperature=1005.326 | | Etotal =864.074 grad(E)=99.192 E(BOND)=263.227 E(ANGL)=453.150 | | E(IMPR)=91.570 E(VDW )=17.052 E(CDIH)=15.806 E(NOE )=23.269 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1664.241 E(kin)=818.307 temperature=1020.547 | | Etotal =845.935 grad(E)=94.874 E(BOND)=300.562 E(ANGL)=382.705 | | E(IMPR)=101.679 E(VDW )=18.460 E(CDIH)=20.571 E(NOE )=21.958 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1683.656 E(kin)=787.628 temperature=982.286 | | Etotal =896.028 grad(E)=98.164 E(BOND)=263.553 E(ANGL)=460.901 | | E(IMPR)=115.287 E(VDW )=18.259 E(CDIH)=24.587 E(NOE )=13.441 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1703.298 E(kin)=771.840 temperature=962.597 | | Etotal =931.457 grad(E)=102.814 E(BOND)=319.828 E(ANGL)=449.009 | | E(IMPR)=108.215 E(VDW )=18.530 E(CDIH)=24.347 E(NOE )=11.528 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1674.632 E(kin)=763.910 temperature=952.707 | | Etotal =910.722 grad(E)=98.225 E(BOND)=289.774 E(ANGL)=465.595 | | E(IMPR)=98.234 E(VDW )=17.987 E(CDIH)=20.182 E(NOE )=18.950 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1672.716 E(kin)=807.468 temperature=1007.029 | | Etotal =865.248 grad(E)=97.842 E(BOND)=292.721 E(ANGL)=426.587 | | E(IMPR)=85.366 E(VDW )=19.387 E(CDIH)=26.214 E(NOE )=14.974 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1712.540 E(kin)=774.883 temperature=966.391 | | Etotal =937.657 grad(E)=103.754 E(BOND)=314.972 E(ANGL)=455.277 | | E(IMPR)=103.921 E(VDW )=19.830 E(CDIH)=27.359 E(NOE )=16.299 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1686.638 E(kin)=799.726 temperature=997.374 | | Etotal =886.912 grad(E)=97.494 E(BOND)=304.525 E(ANGL)=407.638 | | E(IMPR)=107.242 E(VDW )=22.261 E(CDIH)=27.879 E(NOE )=17.368 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1682.786 E(kin)=802.575 temperature=1000.927 | | Etotal =880.210 grad(E)=94.433 E(BOND)=286.467 E(ANGL)=401.057 | | E(IMPR)=119.472 E(VDW )=24.436 E(CDIH)=29.234 E(NOE )=19.545 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1695.218 E(kin)=749.893 temperature=935.225 | | Etotal =945.325 grad(E)=101.382 E(BOND)=293.538 E(ANGL)=470.730 | | E(IMPR)=118.538 E(VDW )=23.558 E(CDIH)=24.876 E(NOE )=14.084 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1695.524 E(kin)=788.577 temperature=983.469 | | Etotal =906.948 grad(E)=99.266 E(BOND)=288.461 E(ANGL)=435.648 | | E(IMPR)=112.763 E(VDW )=24.125 E(CDIH)=23.096 E(NOE )=22.855 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1708.026 E(kin)=760.575 temperature=948.547 | | Etotal =947.451 grad(E)=102.439 E(BOND)=347.187 E(ANGL)=420.282 | | E(IMPR)=114.765 E(VDW )=26.839 E(CDIH)=21.704 E(NOE )=16.673 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1709.230 E(kin)=832.953 temperature=1038.813 | | Etotal =876.277 grad(E)=95.440 E(BOND)=281.691 E(ANGL)=421.864 | | E(IMPR)=109.257 E(VDW )=25.889 E(CDIH)=19.248 E(NOE )=18.328 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1713.290 E(kin)=808.435 temperature=1008.236 | | Etotal =904.855 grad(E)=97.790 E(BOND)=298.533 E(ANGL)=419.517 | | E(IMPR)=99.384 E(VDW )=24.915 E(CDIH)=19.858 E(NOE )=42.649 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2518.346 E(kin)=804.420 temperature=1003.228 | | Etotal =1713.926 grad(E)=112.676 E(BOND)=319.984 E(ANGL)=425.459 | | E(IMPR)=93.978 E(VDW )=19.113 E(CDIH)=836.421 E(NOE )=18.971 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1522.451 E(kin)=756.904 temperature=943.969 | | Etotal =765.546 grad(E)=77.169 E(BOND)=206.854 E(ANGL)=316.120 | | E(IMPR)=87.387 E(VDW )=10.881 E(CDIH)=46.958 E(NOE )=97.345 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993652 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1526.087 E(kin)=756.904 temperature=943.969 | | Etotal =769.183 grad(E)=77.171 E(BOND)=206.854 E(ANGL)=316.120 | | E(IMPR)=87.387 E(VDW )=14.518 E(CDIH)=46.958 E(NOE )=97.345 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1563.353 E(kin)=733.395 temperature=914.649 | | Etotal =829.958 grad(E)=83.384 E(BOND)=194.568 E(ANGL)=351.666 | | E(IMPR)=111.898 E(VDW )=28.601 E(CDIH)=86.581 E(NOE )=56.644 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01628 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1573.588 E(kin)=733.395 temperature=914.649 | | Etotal =840.194 grad(E)=83.385 E(BOND)=194.568 E(ANGL)=351.666 | | E(IMPR)=111.898 E(VDW )=38.837 E(CDIH)=86.581 E(NOE )=56.644 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1453.564 E(kin)=698.500 temperature=871.130 | | Etotal =755.064 grad(E)=79.392 E(BOND)=223.510 E(ANGL)=336.552 | | E(IMPR)=79.008 E(VDW )=22.938 E(CDIH)=18.562 E(NOE )=74.494 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02486 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1461.366 E(kin)=698.500 temperature=871.130 | | Etotal =762.866 grad(E)=79.400 E(BOND)=223.510 E(ANGL)=336.552 | | E(IMPR)=79.008 E(VDW )=30.739 E(CDIH)=18.562 E(NOE )=74.494 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1324.857 E(kin)=635.879 temperature=793.033 | | Etotal =688.978 grad(E)=76.676 E(BOND)=176.575 E(ANGL)=305.259 | | E(IMPR)=96.477 E(VDW )=16.287 E(CDIH)=34.812 E(NOE )=59.568 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991291 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1329.667 E(kin)=635.879 temperature=793.033 | | Etotal =693.789 grad(E)=76.680 E(BOND)=176.575 E(ANGL)=305.259 | | E(IMPR)=96.477 E(VDW )=21.098 E(CDIH)=34.812 E(NOE )=59.568 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1295.439 E(kin)=574.281 temperature=716.211 | | Etotal =721.159 grad(E)=84.698 E(BOND)=200.163 E(ANGL)=286.984 | | E(IMPR)=101.508 E(VDW )=27.687 E(CDIH)=28.776 E(NOE )=76.039 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.954948 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1304.304 E(kin)=574.281 temperature=716.211 | | Etotal =730.024 grad(E)=84.706 E(BOND)=200.163 E(ANGL)=286.984 | | E(IMPR)=101.508 E(VDW )=36.553 E(CDIH)=28.776 E(NOE )=76.039 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1218.052 E(kin)=579.099 temperature=722.221 | | Etotal =638.953 grad(E)=79.524 E(BOND)=174.669 E(ANGL)=276.886 | | E(IMPR)=80.062 E(VDW )=20.272 E(CDIH)=22.159 E(NOE )=64.905 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03174 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1223.958 E(kin)=579.099 temperature=722.221 | | Etotal =644.859 grad(E)=79.525 E(BOND)=174.669 E(ANGL)=276.886 | | E(IMPR)=80.062 E(VDW )=26.179 E(CDIH)=22.159 E(NOE )=64.905 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1153.175 E(kin)=507.905 temperature=633.431 | | Etotal =645.270 grad(E)=76.315 E(BOND)=189.654 E(ANGL)=278.748 | | E(IMPR)=66.750 E(VDW )=28.494 E(CDIH)=46.960 E(NOE )=34.664 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974509 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1161.447 E(kin)=507.905 temperature=633.431 | | Etotal =653.542 grad(E)=76.311 E(BOND)=189.654 E(ANGL)=278.748 | | E(IMPR)=66.750 E(VDW )=36.766 E(CDIH)=46.960 E(NOE )=34.664 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1059.709 E(kin)=487.451 temperature=607.922 | | Etotal =572.258 grad(E)=72.252 E(BOND)=155.442 E(ANGL)=259.643 | | E(IMPR)=51.437 E(VDW )=25.957 E(CDIH)=18.255 E(NOE )=61.524 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01320 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1066.603 E(kin)=487.451 temperature=607.922 | | Etotal =579.152 grad(E)=72.263 E(BOND)=155.442 E(ANGL)=259.643 | | E(IMPR)=51.437 E(VDW )=32.850 E(CDIH)=18.255 E(NOE )=61.524 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1018.216 E(kin)=436.805 temperature=544.759 | | Etotal =581.412 grad(E)=73.924 E(BOND)=149.618 E(ANGL)=261.387 | | E(IMPR)=65.106 E(VDW )=23.937 E(CDIH)=30.146 E(NOE )=51.217 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990470 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1023.755 E(kin)=436.805 temperature=544.759 | | Etotal =586.950 grad(E)=73.918 E(BOND)=149.618 E(ANGL)=261.387 | | E(IMPR)=65.106 E(VDW )=29.475 E(CDIH)=30.146 E(NOE )=51.217 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=911.038 E(kin)=406.522 temperature=506.992 | | Etotal =504.516 grad(E)=68.870 E(BOND)=147.259 E(ANGL)=193.090 | | E(IMPR)=68.595 E(VDW )=31.301 E(CDIH)=21.593 E(NOE )=42.677 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01398 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=918.743 E(kin)=406.522 temperature=506.992 | | Etotal =512.221 grad(E)=68.877 E(BOND)=147.259 E(ANGL)=193.090 | | E(IMPR)=68.595 E(VDW )=39.007 E(CDIH)=21.593 E(NOE )=42.677 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=845.395 E(kin)=378.878 temperature=472.516 | | Etotal =466.517 grad(E)=65.331 E(BOND)=113.995 E(ANGL)=203.625 | | E(IMPR)=42.438 E(VDW )=27.036 E(CDIH)=18.080 E(NOE )=61.344 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05003 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=850.569 E(kin)=378.878 temperature=472.516 | | Etotal =471.691 grad(E)=65.371 E(BOND)=113.995 E(ANGL)=203.625 | | E(IMPR)=42.438 E(VDW )=32.210 E(CDIH)=18.080 E(NOE )=61.344 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=758.486 E(kin)=316.321 temperature=394.498 | | Etotal =442.165 grad(E)=61.933 E(BOND)=123.958 E(ANGL)=177.193 | | E(IMPR)=42.418 E(VDW )=29.822 E(CDIH)=18.845 E(NOE )=49.929 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986245 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=764.831 E(kin)=316.321 temperature=394.498 | | Etotal =448.510 grad(E)=61.982 E(BOND)=123.958 E(ANGL)=177.193 | | E(IMPR)=42.418 E(VDW )=36.167 E(CDIH)=18.845 E(NOE )=49.929 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=686.250 E(kin)=283.517 temperature=353.587 | | Etotal =402.733 grad(E)=60.112 E(BOND)=98.173 E(ANGL)=158.452 | | E(IMPR)=46.929 E(VDW )=18.556 E(CDIH)=21.709 E(NOE )=58.915 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01025 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=688.233 E(kin)=283.517 temperature=353.587 | | Etotal =404.716 grad(E)=60.133 E(BOND)=98.173 E(ANGL)=158.452 | | E(IMPR)=46.929 E(VDW )=20.539 E(CDIH)=21.709 E(NOE )=58.915 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=594.044 E(kin)=241.385 temperature=301.042 | | Etotal =352.660 grad(E)=53.592 E(BOND)=84.606 E(ANGL)=127.996 | | E(IMPR)=41.905 E(VDW )=20.025 E(CDIH)=10.739 E(NOE )=67.388 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00347 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=596.011 E(kin)=241.385 temperature=301.042 | | Etotal =354.626 grad(E)=53.608 E(BOND)=84.606 E(ANGL)=127.996 | | E(IMPR)=41.905 E(VDW )=21.992 E(CDIH)=10.739 E(NOE )=67.388 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=510.879 E(kin)=202.668 temperature=252.757 | | Etotal =308.210 grad(E)=48.011 E(BOND)=72.766 E(ANGL)=116.859 | | E(IMPR)=33.028 E(VDW )=13.110 E(CDIH)=14.723 E(NOE )=57.725 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01103 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=510.711 E(kin)=202.668 temperature=252.757 | | Etotal =308.043 grad(E)=48.017 E(BOND)=72.766 E(ANGL)=116.859 | | E(IMPR)=33.028 E(VDW )=12.943 E(CDIH)=14.723 E(NOE )=57.725 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=435.518 E(kin)=166.284 temperature=207.380 | | Etotal =269.234 grad(E)=43.732 E(BOND)=64.269 E(ANGL)=97.652 | | E(IMPR)=24.612 E(VDW )=11.083 E(CDIH)=15.126 E(NOE )=56.491 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03690 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=435.173 E(kin)=166.284 temperature=207.380 | | Etotal =268.889 grad(E)=43.752 E(BOND)=64.269 E(ANGL)=97.652 | | E(IMPR)=24.612 E(VDW )=10.738 E(CDIH)=15.126 E(NOE )=56.491 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=345.405 E(kin)=122.133 temperature=152.317 | | Etotal =223.273 grad(E)=38.055 E(BOND)=45.604 E(ANGL)=75.193 | | E(IMPR)=20.212 E(VDW )=8.966 E(CDIH)=14.889 E(NOE )=58.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01545 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=344.422 E(kin)=122.133 temperature=152.317 | | Etotal =222.289 grad(E)=38.024 E(BOND)=45.604 E(ANGL)=75.193 | | E(IMPR)=20.212 E(VDW )=7.983 E(CDIH)=14.889 E(NOE )=58.409 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=261.040 E(kin)=77.820 temperature=97.053 | | Etotal =183.220 grad(E)=31.510 E(BOND)=37.353 E(ANGL)=59.750 | | E(IMPR)=12.541 E(VDW )=3.834 E(CDIH)=9.374 E(NOE )=60.368 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970531 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =126.478 grad(E)=3.090 E(BOND)=4.910 E(ANGL)=22.904 | | E(IMPR)=3.500 E(VDW )=23.854 E(CDIH)=10.261 E(NOE )=61.049 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =121.194 grad(E)=2.674 E(BOND)=4.548 E(ANGL)=20.621 | | E(IMPR)=3.360 E(VDW )=20.842 E(CDIH)=11.300 E(NOE )=60.522 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =118.977 grad(E)=1.245 E(BOND)=4.432 E(ANGL)=19.521 | | E(IMPR)=2.963 E(VDW )=19.341 E(CDIH)=11.273 E(NOE )=61.447 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =117.476 grad(E)=1.156 E(BOND)=4.299 E(ANGL)=19.178 | | E(IMPR)=2.880 E(VDW )=18.653 E(CDIH)=11.279 E(NOE )=61.188 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =116.338 grad(E)=1.319 E(BOND)=4.222 E(ANGL)=19.279 | | E(IMPR)=3.105 E(VDW )=17.644 E(CDIH)=11.846 E(NOE )=60.242 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =114.784 grad(E)=1.457 E(BOND)=4.146 E(ANGL)=19.387 | | E(IMPR)=3.101 E(VDW )=16.119 E(CDIH)=11.880 E(NOE )=60.150 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =113.706 grad(E)=1.013 E(BOND)=3.824 E(ANGL)=19.134 | | E(IMPR)=2.923 E(VDW )=15.374 E(CDIH)=11.876 E(NOE )=60.576 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =112.935 grad(E)=0.641 E(BOND)=3.779 E(ANGL)=18.904 | | E(IMPR)=2.908 E(VDW )=14.834 E(CDIH)=12.077 E(NOE )=60.433 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =112.448 grad(E)=0.620 E(BOND)=3.777 E(ANGL)=18.489 | | E(IMPR)=2.854 E(VDW )=14.660 E(CDIH)=12.179 E(NOE )=60.489 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =112.040 grad(E)=0.430 E(BOND)=3.751 E(ANGL)=18.157 | | E(IMPR)=2.853 E(VDW )=14.579 E(CDIH)=11.811 E(NOE )=60.889 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =111.713 grad(E)=0.625 E(BOND)=3.673 E(ANGL)=17.933 | | E(IMPR)=2.818 E(VDW )=14.618 E(CDIH)=11.523 E(NOE )=61.148 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =111.354 grad(E)=0.580 E(BOND)=3.678 E(ANGL)=17.954 | | E(IMPR)=2.902 E(VDW )=14.325 E(CDIH)=11.506 E(NOE )=60.989 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =111.012 grad(E)=0.626 E(BOND)=3.621 E(ANGL)=18.282 | | E(IMPR)=2.960 E(VDW )=13.916 E(CDIH)=11.614 E(NOE )=60.619 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =110.725 grad(E)=0.505 E(BOND)=3.715 E(ANGL)=18.573 | | E(IMPR)=2.960 E(VDW )=13.611 E(CDIH)=11.505 E(NOE )=60.362 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =110.413 grad(E)=0.545 E(BOND)=3.785 E(ANGL)=18.397 | | E(IMPR)=2.969 E(VDW )=13.519 E(CDIH)=11.212 E(NOE )=60.532 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =110.240 grad(E)=0.332 E(BOND)=3.657 E(ANGL)=18.029 | | E(IMPR)=2.949 E(VDW )=13.556 E(CDIH)=11.202 E(NOE )=60.847 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =110.155 grad(E)=0.330 E(BOND)=3.584 E(ANGL)=17.893 | | E(IMPR)=2.890 E(VDW )=13.540 E(CDIH)=11.244 E(NOE )=61.003 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =110.029 grad(E)=0.397 E(BOND)=3.578 E(ANGL)=17.647 | | E(IMPR)=2.901 E(VDW )=13.578 E(CDIH)=11.259 E(NOE )=61.066 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0001 ----------------------- | Etotal =109.893 grad(E)=0.365 E(BOND)=3.541 E(ANGL)=17.535 | | E(IMPR)=2.831 E(VDW )=13.617 E(CDIH)=11.209 E(NOE )=61.159 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =109.777 grad(E)=0.351 E(BOND)=3.521 E(ANGL)=17.406 | | E(IMPR)=2.853 E(VDW )=13.581 E(CDIH)=11.090 E(NOE )=61.326 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =109.613 grad(E)=0.463 E(BOND)=3.613 E(ANGL)=17.461 | | E(IMPR)=2.883 E(VDW )=13.553 E(CDIH)=10.991 E(NOE )=61.113 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =109.425 grad(E)=0.403 E(BOND)=3.630 E(ANGL)=17.702 | | E(IMPR)=2.918 E(VDW )=13.544 E(CDIH)=11.089 E(NOE )=60.542 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =109.319 grad(E)=0.370 E(BOND)=3.581 E(ANGL)=17.604 | | E(IMPR)=2.912 E(VDW )=13.611 E(CDIH)=11.089 E(NOE )=60.523 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =109.157 grad(E)=0.487 E(BOND)=3.568 E(ANGL)=17.531 | | E(IMPR)=2.891 E(VDW )=13.605 E(CDIH)=11.100 E(NOE )=60.462 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =108.995 grad(E)=0.511 E(BOND)=3.479 E(ANGL)=17.476 | | E(IMPR)=2.925 E(VDW )=13.600 E(CDIH)=11.185 E(NOE )=60.331 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =108.599 grad(E)=0.617 E(BOND)=3.543 E(ANGL)=17.357 | | E(IMPR)=2.934 E(VDW )=13.754 E(CDIH)=11.097 E(NOE )=59.914 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0001 ----------------------- | Etotal =108.355 grad(E)=0.514 E(BOND)=3.551 E(ANGL)=17.473 | | E(IMPR)=2.978 E(VDW )=13.815 E(CDIH)=11.142 E(NOE )=59.396 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =108.101 grad(E)=0.630 E(BOND)=3.492 E(ANGL)=17.629 | | E(IMPR)=2.974 E(VDW )=13.733 E(CDIH)=11.136 E(NOE )=59.136 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =107.834 grad(E)=0.626 E(BOND)=3.523 E(ANGL)=17.792 | | E(IMPR)=3.001 E(VDW )=13.372 E(CDIH)=11.067 E(NOE )=59.078 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =107.558 grad(E)=0.570 E(BOND)=3.566 E(ANGL)=17.920 | | E(IMPR)=2.954 E(VDW )=13.225 E(CDIH)=11.069 E(NOE )=58.825 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =107.263 grad(E)=0.653 E(BOND)=3.519 E(ANGL)=17.930 | | E(IMPR)=2.962 E(VDW )=12.998 E(CDIH)=11.106 E(NOE )=58.747 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =106.993 grad(E)=0.591 E(BOND)=3.473 E(ANGL)=17.724 | | E(IMPR)=3.043 E(VDW )=13.113 E(CDIH)=11.126 E(NOE )=58.513 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =106.869 grad(E)=0.330 E(BOND)=3.466 E(ANGL)=17.667 | | E(IMPR)=3.001 E(VDW )=13.008 E(CDIH)=11.025 E(NOE )=58.702 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =106.788 grad(E)=0.220 E(BOND)=3.415 E(ANGL)=17.551 | | E(IMPR)=3.037 E(VDW )=12.974 E(CDIH)=10.957 E(NOE )=58.854 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =106.716 grad(E)=0.322 E(BOND)=3.373 E(ANGL)=17.551 | | E(IMPR)=3.011 E(VDW )=12.942 E(CDIH)=10.970 E(NOE )=58.868 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =106.605 grad(E)=0.291 E(BOND)=3.336 E(ANGL)=17.620 | | E(IMPR)=3.005 E(VDW )=12.925 E(CDIH)=10.924 E(NOE )=58.796 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =106.515 grad(E)=0.312 E(BOND)=3.326 E(ANGL)=17.715 | | E(IMPR)=3.006 E(VDW )=12.797 E(CDIH)=10.845 E(NOE )=58.826 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =106.370 grad(E)=0.403 E(BOND)=3.459 E(ANGL)=17.779 | | E(IMPR)=3.079 E(VDW )=12.621 E(CDIH)=10.916 E(NOE )=58.516 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =106.225 grad(E)=0.379 E(BOND)=3.440 E(ANGL)=17.820 | | E(IMPR)=3.152 E(VDW )=12.573 E(CDIH)=11.008 E(NOE )=58.231 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =106.136 grad(E)=0.385 E(BOND)=3.331 E(ANGL)=17.758 | | E(IMPR)=3.100 E(VDW )=12.593 E(CDIH)=11.002 E(NOE )=58.352 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.105 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.105 E(NOE)= 42.767 NOEPRI: RMS diff. = 0.085, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.085, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.850496E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.280 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.785 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.069 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.693 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.743 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.74313 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.349926E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.485 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.484837 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.377 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.377249 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_88.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_88.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 89.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.197764645E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.20671 -0.10491 -0.13219 ang. mom. [amu A/ps] : 16705.96597-153809.06583 113600.48001 kin. ener. [Kcal/mol] : 2.28911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1629.941 E(kin)=850.412 temperature=1060.587 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2008.952 E(kin)=783.568 temperature=977.223 | | Etotal =1225.384 grad(E)=64.178 E(BOND)=265.221 E(ANGL)=404.498 | | E(IMPR)=78.419 E(VDW )=10.285 E(CDIH)=161.605 E(NOE )=305.355 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1878.040 E(kin)=828.985 temperature=1033.865 | | Etotal =1049.054 grad(E)=58.677 E(BOND)=206.997 E(ANGL)=363.203 | | E(IMPR)=88.342 E(VDW )=14.941 E(CDIH)=120.680 E(NOE )=254.891 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1833.883 E(kin)=799.350 temperature=996.905 | | Etotal =1034.533 grad(E)=60.475 E(BOND)=202.658 E(ANGL)=475.154 | | E(IMPR)=71.537 E(VDW )=17.953 E(CDIH)=88.093 E(NOE )=179.138 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1746.442 E(kin)=798.451 temperature=995.784 | | Etotal =947.991 grad(E)=60.033 E(BOND)=209.230 E(ANGL)=366.360 | | E(IMPR)=89.345 E(VDW )=19.103 E(CDIH)=77.689 E(NOE )=186.264 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1762.382 E(kin)=802.337 temperature=1000.631 | | Etotal =960.044 grad(E)=60.459 E(BOND)=224.206 E(ANGL)=339.680 | | E(IMPR)=82.017 E(VDW )=19.703 E(CDIH)=96.108 E(NOE )=198.330 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1761.115 E(kin)=820.741 temperature=1023.583 | | Etotal =940.374 grad(E)=60.776 E(BOND)=217.748 E(ANGL)=386.677 | | E(IMPR)=62.990 E(VDW )=22.293 E(CDIH)=101.378 E(NOE )=149.287 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1692.997 E(kin)=823.697 temperature=1027.269 | | Etotal =869.300 grad(E)=56.567 E(BOND)=206.560 E(ANGL)=332.092 | | E(IMPR)=94.607 E(VDW )=22.793 E(CDIH)=98.048 E(NOE )=115.202 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1693.837 E(kin)=764.573 temperature=953.533 | | Etotal =929.264 grad(E)=59.562 E(BOND)=217.070 E(ANGL)=368.541 | | E(IMPR)=71.920 E(VDW )=20.463 E(CDIH)=100.021 E(NOE )=151.248 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1726.694 E(kin)=810.988 temperature=1011.420 | | Etotal =915.706 grad(E)=57.432 E(BOND)=206.907 E(ANGL)=348.497 | | E(IMPR)=96.021 E(VDW )=22.420 E(CDIH)=94.906 E(NOE )=146.955 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1714.176 E(kin)=792.139 temperature=987.912 | | Etotal =922.036 grad(E)=60.850 E(BOND)=216.679 E(ANGL)=380.476 | | E(IMPR)=93.670 E(VDW )=23.894 E(CDIH)=91.607 E(NOE )=115.711 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1706.167 E(kin)=781.870 temperature=975.105 | | Etotal =924.296 grad(E)=57.138 E(BOND)=212.198 E(ANGL)=344.503 | | E(IMPR)=89.844 E(VDW )=21.755 E(CDIH)=111.230 E(NOE )=144.766 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1741.688 E(kin)=814.207 temperature=1015.434 | | Etotal =927.481 grad(E)=59.186 E(BOND)=232.141 E(ANGL)=327.169 | | E(IMPR)=98.260 E(VDW )=21.009 E(CDIH)=105.833 E(NOE )=143.070 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1649.297 E(kin)=789.874 temperature=985.087 | | Etotal =859.423 grad(E)=59.127 E(BOND)=212.159 E(ANGL)=387.170 | | E(IMPR)=73.188 E(VDW )=20.651 E(CDIH)=114.860 E(NOE )=51.395 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1605.274 E(kin)=820.072 temperature=1022.748 | | Etotal =785.203 grad(E)=56.858 E(BOND)=201.756 E(ANGL)=345.854 | | E(IMPR)=93.909 E(VDW )=21.282 E(CDIH)=66.293 E(NOE )=56.109 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1513.930 E(kin)=827.545 temperature=1032.069 | | Etotal =686.385 grad(E)=53.456 E(BOND)=196.739 E(ANGL)=280.073 | | E(IMPR)=88.660 E(VDW )=22.567 E(CDIH)=61.118 E(NOE )=37.228 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1531.632 E(kin)=807.193 temperature=1006.686 | | Etotal =724.439 grad(E)=54.656 E(BOND)=199.130 E(ANGL)=305.016 | | E(IMPR)=67.046 E(VDW )=24.747 E(CDIH)=82.145 E(NOE )=46.355 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1577.471 E(kin)=778.308 temperature=970.662 | | Etotal =799.163 grad(E)=56.604 E(BOND)=222.015 E(ANGL)=335.737 | | E(IMPR)=104.249 E(VDW )=26.582 E(CDIH)=61.769 E(NOE )=48.811 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1601.932 E(kin)=797.736 temperature=994.893 | | Etotal =804.196 grad(E)=54.584 E(BOND)=191.837 E(ANGL)=385.816 | | E(IMPR)=89.068 E(VDW )=28.307 E(CDIH)=57.528 E(NOE )=51.640 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1614.581 E(kin)=805.219 temperature=1004.224 | | Etotal =809.362 grad(E)=60.206 E(BOND)=232.804 E(ANGL)=337.127 | | E(IMPR)=101.581 E(VDW )=27.973 E(CDIH)=55.876 E(NOE )=54.001 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1552.286 E(kin)=841.821 temperature=1049.873 | | Etotal =710.465 grad(E)=55.867 E(BOND)=212.584 E(ANGL)=297.637 | | E(IMPR)=70.513 E(VDW )=27.520 E(CDIH)=46.696 E(NOE )=55.515 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1593.730 E(kin)=777.956 temperature=970.224 | | Etotal =815.774 grad(E)=58.260 E(BOND)=207.880 E(ANGL)=404.897 | | E(IMPR)=99.916 E(VDW )=26.583 E(CDIH)=46.618 E(NOE )=29.880 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1589.997 E(kin)=810.442 temperature=1010.738 | | Etotal =779.556 grad(E)=53.943 E(BOND)=189.746 E(ANGL)=418.612 | | E(IMPR)=86.993 E(VDW )=25.837 E(CDIH)=40.245 E(NOE )=18.122 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1543.718 E(kin)=812.188 temperature=1012.916 | | Etotal =731.530 grad(E)=57.385 E(BOND)=196.171 E(ANGL)=351.991 | | E(IMPR)=85.735 E(VDW )=25.156 E(CDIH)=43.851 E(NOE )=28.626 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1521.428 E(kin)=794.750 temperature=991.168 | | Etotal =726.678 grad(E)=55.876 E(BOND)=196.021 E(ANGL)=344.339 | | E(IMPR)=75.690 E(VDW )=22.319 E(CDIH)=63.163 E(NOE )=25.145 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1581.567 E(kin)=798.332 temperature=995.635 | | Etotal =783.235 grad(E)=59.711 E(BOND)=214.442 E(ANGL)=352.280 | | E(IMPR)=87.407 E(VDW )=17.274 E(CDIH)=69.771 E(NOE )=42.061 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1564.314 E(kin)=797.415 temperature=994.492 | | Etotal =766.899 grad(E)=54.739 E(BOND)=169.971 E(ANGL)=383.382 | | E(IMPR)=107.225 E(VDW )=19.672 E(CDIH)=51.608 E(NOE )=35.041 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1563.827 E(kin)=805.032 temperature=1003.992 | | Etotal =758.795 grad(E)=58.556 E(BOND)=210.825 E(ANGL)=325.858 | | E(IMPR)=94.218 E(VDW )=18.599 E(CDIH)=55.006 E(NOE )=54.289 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1554.659 E(kin)=821.021 temperature=1023.931 | | Etotal =733.638 grad(E)=54.760 E(BOND)=187.377 E(ANGL)=338.390 | | E(IMPR)=98.141 E(VDW )=16.586 E(CDIH)=48.570 E(NOE )=44.574 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1574.497 E(kin)=785.427 temperature=979.542 | | Etotal =789.069 grad(E)=60.771 E(BOND)=233.432 E(ANGL)=377.205 | | E(IMPR)=80.562 E(VDW )=20.310 E(CDIH)=37.103 E(NOE )=40.457 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1614.716 E(kin)=812.682 temperature=1013.533 | | Etotal =802.033 grad(E)=57.989 E(BOND)=203.967 E(ANGL)=377.177 | | E(IMPR)=89.195 E(VDW )=23.129 E(CDIH)=73.133 E(NOE )=35.433 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1605.849 E(kin)=843.967 temperature=1052.549 | | Etotal =761.882 grad(E)=56.287 E(BOND)=186.913 E(ANGL)=368.771 | | E(IMPR)=81.464 E(VDW )=24.044 E(CDIH)=57.050 E(NOE )=43.640 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1618.492 E(kin)=841.258 temperature=1049.170 | | Etotal =777.234 grad(E)=57.252 E(BOND)=214.255 E(ANGL)=369.659 | | E(IMPR)=65.882 E(VDW )=25.869 E(CDIH)=63.095 E(NOE )=38.473 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1567.375 E(kin)=798.722 temperature=996.122 | | Etotal =768.653 grad(E)=58.224 E(BOND)=200.239 E(ANGL)=364.196 | | E(IMPR)=91.466 E(VDW )=27.182 E(CDIH)=51.980 E(NOE )=33.591 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1583.420 E(kin)=808.517 temperature=1008.338 | | Etotal =774.903 grad(E)=57.739 E(BOND)=209.587 E(ANGL)=365.730 | | E(IMPR)=77.011 E(VDW )=24.062 E(CDIH)=64.962 E(NOE )=33.551 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1580.614 E(kin)=803.520 temperature=1002.106 | | Etotal =777.094 grad(E)=58.616 E(BOND)=220.680 E(ANGL)=359.992 | | E(IMPR)=68.999 E(VDW )=24.488 E(CDIH)=66.610 E(NOE )=36.324 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1594.842 E(kin)=822.977 temperature=1026.371 | | Etotal =771.865 grad(E)=58.615 E(BOND)=215.128 E(ANGL)=355.095 | | E(IMPR)=87.756 E(VDW )=25.273 E(CDIH)=60.369 E(NOE )=28.244 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1606.505 E(kin)=810.378 temperature=1010.659 | | Etotal =796.127 grad(E)=58.633 E(BOND)=210.970 E(ANGL)=379.281 | | E(IMPR)=72.770 E(VDW )=26.428 E(CDIH)=63.354 E(NOE )=43.324 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1613.326 E(kin)=814.460 temperature=1015.749 | | Etotal =798.867 grad(E)=62.485 E(BOND)=222.137 E(ANGL)=383.005 | | E(IMPR)=63.146 E(VDW )=25.646 E(CDIH)=61.755 E(NOE )=43.178 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1589.764 E(kin)=798.284 temperature=995.575 | | Etotal =791.480 grad(E)=58.894 E(BOND)=208.866 E(ANGL)=386.715 | | E(IMPR)=82.604 E(VDW )=26.054 E(CDIH)=64.002 E(NOE )=23.238 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1576.404 E(kin)=819.230 temperature=1021.699 | | Etotal =757.174 grad(E)=57.364 E(BOND)=214.252 E(ANGL)=361.543 | | E(IMPR)=76.145 E(VDW )=25.118 E(CDIH)=47.491 E(NOE )=32.624 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1570.787 E(kin)=807.819 temperature=1007.467 | | Etotal =762.969 grad(E)=58.464 E(BOND)=198.286 E(ANGL)=351.212 | | E(IMPR)=104.184 E(VDW )=24.024 E(CDIH)=46.351 E(NOE )=38.912 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1565.373 E(kin)=814.629 temperature=1015.960 | | Etotal =750.745 grad(E)=56.812 E(BOND)=221.748 E(ANGL)=329.185 | | E(IMPR)=92.750 E(VDW )=25.742 E(CDIH)=43.789 E(NOE )=37.530 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1560.469 E(kin)=780.759 temperature=973.719 | | Etotal =779.711 grad(E)=61.738 E(BOND)=230.233 E(ANGL)=377.736 | | E(IMPR)=78.522 E(VDW )=27.962 E(CDIH)=36.758 E(NOE )=28.501 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1564.507 E(kin)=818.086 temperature=1020.272 | | Etotal =746.420 grad(E)=56.160 E(BOND)=218.911 E(ANGL)=369.520 | | E(IMPR)=65.512 E(VDW )=26.661 E(CDIH)=43.912 E(NOE )=21.905 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1524.492 E(kin)=799.741 temperature=997.393 | | Etotal =724.751 grad(E)=56.892 E(BOND)=199.757 E(ANGL)=357.075 | | E(IMPR)=70.098 E(VDW )=25.371 E(CDIH)=51.662 E(NOE )=20.787 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1581.896 E(kin)=785.409 temperature=979.519 | | Etotal =796.487 grad(E)=58.403 E(BOND)=229.070 E(ANGL)=369.315 | | E(IMPR)=80.898 E(VDW )=26.641 E(CDIH)=55.674 E(NOE )=34.890 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1600.622 E(kin)=813.542 temperature=1014.604 | | Etotal =787.080 grad(E)=60.810 E(BOND)=220.675 E(ANGL)=378.350 | | E(IMPR)=68.610 E(VDW )=30.885 E(CDIH)=50.992 E(NOE )=37.568 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1599.267 E(kin)=736.022 temperature=917.926 | | Etotal =863.244 grad(E)=61.187 E(BOND)=236.753 E(ANGL)=417.913 | | E(IMPR)=102.847 E(VDW )=34.758 E(CDIH)=47.442 E(NOE )=23.531 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1633.460 E(kin)=827.642 temperature=1032.190 | | Etotal =805.818 grad(E)=61.208 E(BOND)=257.460 E(ANGL)=348.582 | | E(IMPR)=87.045 E(VDW )=36.635 E(CDIH)=52.913 E(NOE )=23.182 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1570.930 E(kin)=809.290 temperature=1009.302 | | Etotal =761.640 grad(E)=57.083 E(BOND)=193.403 E(ANGL)=356.274 | | E(IMPR)=93.595 E(VDW )=27.695 E(CDIH)=48.468 E(NOE )=42.205 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1565.983 E(kin)=795.091 temperature=991.593 | | Etotal =770.892 grad(E)=59.657 E(BOND)=210.717 E(ANGL)=411.845 | | E(IMPR)=57.147 E(VDW )=26.462 E(CDIH)=46.479 E(NOE )=18.243 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1590.368 E(kin)=795.685 temperature=992.334 | | Etotal =794.683 grad(E)=59.268 E(BOND)=246.691 E(ANGL)=383.960 | | E(IMPR)=70.875 E(VDW )=24.633 E(CDIH)=43.114 E(NOE )=25.410 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1589.087 E(kin)=815.831 temperature=1017.459 | | Etotal =773.257 grad(E)=58.564 E(BOND)=238.538 E(ANGL)=341.123 | | E(IMPR)=94.577 E(VDW )=23.021 E(CDIH)=39.434 E(NOE )=36.563 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1578.113 E(kin)=798.537 temperature=995.891 | | Etotal =779.576 grad(E)=62.590 E(BOND)=225.479 E(ANGL)=373.564 | | E(IMPR)=90.730 E(VDW )=24.639 E(CDIH)=38.852 E(NOE )=26.312 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1550.500 E(kin)=804.089 temperature=1002.815 | | Etotal =746.412 grad(E)=57.953 E(BOND)=203.071 E(ANGL)=342.058 | | E(IMPR)=82.601 E(VDW )=22.401 E(CDIH)=61.812 E(NOE )=34.469 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1611.568 E(kin)=781.862 temperature=975.095 | | Etotal =829.706 grad(E)=60.253 E(BOND)=224.514 E(ANGL)=411.011 | | E(IMPR)=73.240 E(VDW )=23.589 E(CDIH)=59.387 E(NOE )=37.966 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1609.545 E(kin)=832.777 temperature=1038.594 | | Etotal =776.768 grad(E)=58.678 E(BOND)=218.969 E(ANGL)=369.476 | | E(IMPR)=76.182 E(VDW )=27.798 E(CDIH)=60.631 E(NOE )=23.711 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1593.903 E(kin)=775.787 temperature=967.519 | | Etotal =818.116 grad(E)=60.981 E(BOND)=220.894 E(ANGL)=394.357 | | E(IMPR)=85.024 E(VDW )=29.786 E(CDIH)=60.412 E(NOE )=27.642 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1602.954 E(kin)=798.959 temperature=996.418 | | Etotal =803.995 grad(E)=62.683 E(BOND)=229.788 E(ANGL)=398.690 | | E(IMPR)=84.884 E(VDW )=32.095 E(CDIH)=40.993 E(NOE )=17.544 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1602.934 E(kin)=823.573 temperature=1027.115 | | Etotal =779.360 grad(E)=60.832 E(BOND)=246.912 E(ANGL)=367.940 | | E(IMPR)=80.054 E(VDW )=30.673 E(CDIH)=33.005 E(NOE )=20.776 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1566.666 E(kin)=806.662 temperature=1006.024 | | Etotal =760.005 grad(E)=61.289 E(BOND)=217.546 E(ANGL)=376.205 | | E(IMPR)=82.395 E(VDW )=28.935 E(CDIH)=33.377 E(NOE )=21.545 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1587.695 E(kin)=794.273 temperature=990.574 | | Etotal =793.421 grad(E)=63.014 E(BOND)=263.418 E(ANGL)=370.215 | | E(IMPR)=69.151 E(VDW )=32.191 E(CDIH)=39.353 E(NOE )=19.093 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1581.905 E(kin)=803.251 temperature=1001.770 | | Etotal =778.654 grad(E)=59.289 E(BOND)=229.716 E(ANGL)=369.586 | | E(IMPR)=71.200 E(VDW )=36.314 E(CDIH)=48.137 E(NOE )=23.700 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1590.763 E(kin)=773.335 temperature=964.461 | | Etotal =817.427 grad(E)=62.220 E(BOND)=245.521 E(ANGL)=385.491 | | E(IMPR)=84.797 E(VDW )=39.571 E(CDIH)=49.811 E(NOE )=12.236 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1604.199 E(kin)=821.553 temperature=1024.595 | | Etotal =782.647 grad(E)=62.144 E(BOND)=254.902 E(ANGL)=357.546 | | E(IMPR)=66.431 E(VDW )=40.349 E(CDIH)=41.063 E(NOE )=22.356 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1582.071 E(kin)=794.792 temperature=991.221 | | Etotal =787.279 grad(E)=63.110 E(BOND)=254.660 E(ANGL)=381.857 | | E(IMPR)=65.265 E(VDW )=40.444 E(CDIH)=28.916 E(NOE )=16.138 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1590.137 E(kin)=820.273 temperature=1022.999 | | Etotal =769.864 grad(E)=60.782 E(BOND)=255.289 E(ANGL)=353.603 | | E(IMPR)=68.991 E(VDW )=38.679 E(CDIH)=26.906 E(NOE )=26.395 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1598.877 E(kin)=828.565 temperature=1033.340 | | Etotal =770.312 grad(E)=62.546 E(BOND)=256.809 E(ANGL)=336.144 | | E(IMPR)=81.551 E(VDW )=39.187 E(CDIH)=28.171 E(NOE )=28.450 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1575.909 E(kin)=808.442 temperature=1008.244 | | Etotal =767.467 grad(E)=60.105 E(BOND)=238.613 E(ANGL)=361.912 | | E(IMPR)=68.085 E(VDW )=38.588 E(CDIH)=27.796 E(NOE )=32.471 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1584.264 E(kin)=807.904 temperature=1007.573 | | Etotal =776.359 grad(E)=62.388 E(BOND)=250.621 E(ANGL)=365.510 | | E(IMPR)=74.678 E(VDW )=37.246 E(CDIH)=32.962 E(NOE )=15.342 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1604.799 E(kin)=792.133 temperature=987.905 | | Etotal =812.666 grad(E)=62.061 E(BOND)=266.933 E(ANGL)=361.640 | | E(IMPR)=83.772 E(VDW )=33.864 E(CDIH)=47.093 E(NOE )=19.364 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1575.292 E(kin)=807.309 temperature=1006.831 | | Etotal =767.983 grad(E)=62.582 E(BOND)=227.604 E(ANGL)=368.465 | | E(IMPR)=75.562 E(VDW )=31.009 E(CDIH)=32.513 E(NOE )=32.830 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1585.112 E(kin)=787.840 temperature=982.551 | | Etotal =797.271 grad(E)=62.203 E(BOND)=253.011 E(ANGL)=353.252 | | E(IMPR)=78.357 E(VDW )=28.433 E(CDIH)=29.137 E(NOE )=55.082 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1612.820 E(kin)=807.612 temperature=1007.209 | | Etotal =805.208 grad(E)=63.365 E(BOND)=232.633 E(ANGL)=376.922 | | E(IMPR)=92.997 E(VDW )=23.882 E(CDIH)=24.238 E(NOE )=54.536 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1602.734 E(kin)=822.425 temperature=1025.683 | | Etotal =780.309 grad(E)=62.251 E(BOND)=218.052 E(ANGL)=357.464 | | E(IMPR)=86.650 E(VDW )=22.682 E(CDIH)=36.296 E(NOE )=59.163 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1633.152 E(kin)=784.191 temperature=978.000 | | Etotal =848.960 grad(E)=64.107 E(BOND)=267.746 E(ANGL)=362.116 | | E(IMPR)=90.082 E(VDW )=21.831 E(CDIH)=41.705 E(NOE )=65.481 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1609.775 E(kin)=812.446 temperature=1013.238 | | Etotal =797.329 grad(E)=65.784 E(BOND)=264.970 E(ANGL)=361.480 | | E(IMPR)=70.194 E(VDW )=20.934 E(CDIH)=27.701 E(NOE )=52.050 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1628.565 E(kin)=796.797 temperature=993.721 | | Etotal =831.767 grad(E)=60.412 E(BOND)=211.211 E(ANGL)=442.793 | | E(IMPR)=80.621 E(VDW )=20.988 E(CDIH)=24.633 E(NOE )=51.522 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1613.160 E(kin)=809.444 temperature=1009.494 | | Etotal =803.716 grad(E)=61.202 E(BOND)=243.757 E(ANGL)=396.345 | | E(IMPR)=76.073 E(VDW )=21.020 E(CDIH)=16.071 E(NOE )=50.449 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1603.473 E(kin)=798.086 temperature=995.329 | | Etotal =805.387 grad(E)=62.075 E(BOND)=215.151 E(ANGL)=400.797 | | E(IMPR)=79.688 E(VDW )=19.458 E(CDIH)=30.014 E(NOE )=60.280 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1636.811 E(kin)=799.553 temperature=997.158 | | Etotal =837.258 grad(E)=64.383 E(BOND)=245.440 E(ANGL)=412.829 | | E(IMPR)=71.812 E(VDW )=18.697 E(CDIH)=30.385 E(NOE )=58.095 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1623.653 E(kin)=807.757 temperature=1007.390 | | Etotal =815.896 grad(E)=61.897 E(BOND)=240.293 E(ANGL)=406.539 | | E(IMPR)=85.346 E(VDW )=20.623 E(CDIH)=37.575 E(NOE )=25.520 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1615.960 E(kin)=795.156 temperature=991.674 | | Etotal =820.805 grad(E)=64.015 E(BOND)=255.342 E(ANGL)=385.475 | | E(IMPR)=83.472 E(VDW )=18.692 E(CDIH)=46.813 E(NOE )=31.011 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1627.665 E(kin)=769.162 temperature=959.256 | | Etotal =858.503 grad(E)=65.222 E(BOND)=258.846 E(ANGL)=434.401 | | E(IMPR)=66.672 E(VDW )=18.691 E(CDIH)=52.212 E(NOE )=27.682 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1604.878 E(kin)=781.985 temperature=975.248 | | Etotal =822.893 grad(E)=63.317 E(BOND)=212.822 E(ANGL)=428.577 | | E(IMPR)=87.582 E(VDW )=18.708 E(CDIH)=48.620 E(NOE )=26.585 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1658.303 E(kin)=808.956 temperature=1008.885 | | Etotal =849.347 grad(E)=64.346 E(BOND)=273.630 E(ANGL)=395.059 | | E(IMPR)=88.955 E(VDW )=19.580 E(CDIH)=48.060 E(NOE )=24.063 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1598.910 E(kin)=801.406 temperature=999.470 | | Etotal =797.504 grad(E)=63.894 E(BOND)=277.231 E(ANGL)=353.628 | | E(IMPR)=76.771 E(VDW )=16.959 E(CDIH)=49.243 E(NOE )=23.671 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1609.954 E(kin)=804.978 temperature=1003.924 | | Etotal =804.976 grad(E)=63.721 E(BOND)=208.073 E(ANGL)=415.003 | | E(IMPR)=92.370 E(VDW )=17.191 E(CDIH)=53.339 E(NOE )=18.999 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1578.866 E(kin)=821.707 temperature=1024.787 | | Etotal =757.160 grad(E)=60.777 E(BOND)=237.740 E(ANGL)=371.408 | | E(IMPR)=74.282 E(VDW )=15.953 E(CDIH)=42.948 E(NOE )=14.828 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1579.726 E(kin)=760.574 temperature=948.546 | | Etotal =819.152 grad(E)=65.085 E(BOND)=280.931 E(ANGL)=381.700 | | E(IMPR)=81.312 E(VDW )=16.258 E(CDIH)=46.927 E(NOE )=12.024 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1610.315 E(kin)=803.955 temperature=1002.648 | | Etotal =806.361 grad(E)=64.064 E(BOND)=269.707 E(ANGL)=370.274 | | E(IMPR)=84.597 E(VDW )=18.315 E(CDIH)=49.399 E(NOE )=14.068 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1575.562 E(kin)=806.478 temperature=1005.794 | | Etotal =769.084 grad(E)=61.499 E(BOND)=263.492 E(ANGL)=335.720 | | E(IMPR)=95.114 E(VDW )=17.052 E(CDIH)=35.847 E(NOE )=21.860 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1580.239 E(kin)=810.292 temperature=1010.551 | | Etotal =769.946 grad(E)=61.854 E(BOND)=263.767 E(ANGL)=342.505 | | E(IMPR)=91.661 E(VDW )=16.696 E(CDIH)=35.282 E(NOE )=20.035 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1557.745 E(kin)=773.821 temperature=965.066 | | Etotal =783.924 grad(E)=64.737 E(BOND)=281.291 E(ANGL)=349.431 | | E(IMPR)=87.057 E(VDW )=17.712 E(CDIH)=33.736 E(NOE )=14.697 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1573.250 E(kin)=811.745 temperature=1012.364 | | Etotal =761.505 grad(E)=60.788 E(BOND)=227.756 E(ANGL)=372.106 | | E(IMPR)=89.425 E(VDW )=17.695 E(CDIH)=31.402 E(NOE )=23.121 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1557.987 E(kin)=810.631 temperature=1010.974 | | Etotal =747.356 grad(E)=61.407 E(BOND)=225.666 E(ANGL)=371.075 | | E(IMPR)=79.059 E(VDW )=16.977 E(CDIH)=29.267 E(NOE )=25.311 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1560.543 E(kin)=802.011 temperature=1000.224 | | Etotal =758.532 grad(E)=62.640 E(BOND)=271.209 E(ANGL)=343.067 | | E(IMPR)=81.150 E(VDW )=20.941 E(CDIH)=24.755 E(NOE )=17.409 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1564.402 E(kin)=752.790 temperature=938.838 | | Etotal =811.612 grad(E)=64.559 E(BOND)=241.331 E(ANGL)=397.655 | | E(IMPR)=91.903 E(VDW )=23.834 E(CDIH)=31.714 E(NOE )=25.174 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1569.808 E(kin)=803.942 temperature=1002.633 | | Etotal =765.866 grad(E)=61.463 E(BOND)=249.819 E(ANGL)=356.155 | | E(IMPR)=78.890 E(VDW )=23.849 E(CDIH)=43.665 E(NOE )=13.488 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1567.761 E(kin)=795.717 temperature=992.374 | | Etotal =772.044 grad(E)=62.554 E(BOND)=253.768 E(ANGL)=361.113 | | E(IMPR)=79.305 E(VDW )=24.347 E(CDIH)=32.518 E(NOE )=20.994 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1603.686 E(kin)=809.023 temperature=1008.968 | | Etotal =794.664 grad(E)=62.660 E(BOND)=245.859 E(ANGL)=390.039 | | E(IMPR)=75.890 E(VDW )=21.700 E(CDIH)=33.625 E(NOE )=27.551 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1590.981 E(kin)=795.668 temperature=992.313 | | Etotal =795.313 grad(E)=62.606 E(BOND)=246.083 E(ANGL)=378.629 | | E(IMPR)=93.268 E(VDW )=20.158 E(CDIH)=32.065 E(NOE )=25.110 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1588.593 E(kin)=794.174 temperature=990.450 | | Etotal =794.419 grad(E)=61.514 E(BOND)=237.995 E(ANGL)=358.955 | | E(IMPR)=104.953 E(VDW )=19.455 E(CDIH)=29.111 E(NOE )=43.951 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1615.422 E(kin)=850.539 temperature=1060.746 | | Etotal =764.882 grad(E)=59.273 E(BOND)=227.737 E(ANGL)=383.425 | | E(IMPR)=79.782 E(VDW )=19.490 E(CDIH)=30.546 E(NOE )=23.903 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1610.025 E(kin)=792.149 temperature=987.925 | | Etotal =817.876 grad(E)=61.420 E(BOND)=222.694 E(ANGL)=391.698 | | E(IMPR)=103.068 E(VDW )=20.612 E(CDIH)=33.785 E(NOE )=46.019 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1599.407 E(kin)=788.450 temperature=983.311 | | Etotal =810.957 grad(E)=63.585 E(BOND)=235.195 E(ANGL)=420.399 | | E(IMPR)=77.023 E(VDW )=21.668 E(CDIH)=31.820 E(NOE )=24.852 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1582.955 E(kin)=828.713 temperature=1033.525 | | Etotal =754.242 grad(E)=61.943 E(BOND)=248.265 E(ANGL)=356.472 | | E(IMPR)=88.229 E(VDW )=19.025 E(CDIH)=31.444 E(NOE )=10.806 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1584.777 E(kin)=791.046 temperature=986.549 | | Etotal =793.731 grad(E)=62.992 E(BOND)=247.708 E(ANGL)=379.070 | | E(IMPR)=82.923 E(VDW )=17.036 E(CDIH)=54.935 E(NOE )=12.058 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1601.371 E(kin)=810.213 temperature=1010.453 | | Etotal =791.158 grad(E)=62.550 E(BOND)=242.931 E(ANGL)=386.333 | | E(IMPR)=80.829 E(VDW )=19.180 E(CDIH)=48.034 E(NOE )=13.851 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1582.452 E(kin)=813.202 temperature=1014.180 | | Etotal =769.251 grad(E)=63.287 E(BOND)=266.315 E(ANGL)=343.667 | | E(IMPR)=83.757 E(VDW )=19.643 E(CDIH)=45.325 E(NOE )=10.543 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1594.320 E(kin)=783.557 temperature=977.208 | | Etotal =810.763 grad(E)=65.878 E(BOND)=266.554 E(ANGL)=379.428 | | E(IMPR)=82.630 E(VDW )=19.761 E(CDIH)=45.055 E(NOE )=17.335 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1591.197 E(kin)=801.634 temperature=999.753 | | Etotal =789.564 grad(E)=65.782 E(BOND)=267.423 E(ANGL)=362.969 | | E(IMPR)=91.902 E(VDW )=17.948 E(CDIH)=32.618 E(NOE )=16.703 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1549.203 E(kin)=825.999 temperature=1030.140 | | Etotal =723.204 grad(E)=59.879 E(BOND)=238.093 E(ANGL)=352.664 | | E(IMPR)=81.011 E(VDW )=18.733 E(CDIH)=28.506 E(NOE )=4.198 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1565.900 E(kin)=784.371 temperature=978.224 | | Etotal =781.529 grad(E)=63.198 E(BOND)=228.515 E(ANGL)=392.649 | | E(IMPR)=77.200 E(VDW )=17.144 E(CDIH)=32.494 E(NOE )=33.527 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1573.028 E(kin)=771.617 temperature=962.318 | | Etotal =801.412 grad(E)=65.783 E(BOND)=313.550 E(ANGL)=339.635 | | E(IMPR)=72.561 E(VDW )=17.810 E(CDIH)=34.149 E(NOE )=23.706 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1608.712 E(kin)=821.107 temperature=1024.040 | | Etotal =787.605 grad(E)=67.272 E(BOND)=296.714 E(ANGL)=338.888 | | E(IMPR)=81.666 E(VDW )=18.753 E(CDIH)=32.437 E(NOE )=19.148 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1608.304 E(kin)=826.449 temperature=1030.702 | | Etotal =781.855 grad(E)=63.735 E(BOND)=254.300 E(ANGL)=385.174 | | E(IMPR)=66.012 E(VDW )=19.879 E(CDIH)=37.491 E(NOE )=18.998 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1583.994 E(kin)=838.085 temperature=1045.213 | | Etotal =745.909 grad(E)=61.769 E(BOND)=242.485 E(ANGL)=377.662 | | E(IMPR)=50.839 E(VDW )=19.096 E(CDIH)=37.263 E(NOE )=18.564 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1579.555 E(kin)=765.245 temperature=954.371 | | Etotal =814.310 grad(E)=64.587 E(BOND)=242.177 E(ANGL)=417.498 | | E(IMPR)=74.428 E(VDW )=19.887 E(CDIH)=42.938 E(NOE )=17.381 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1583.575 E(kin)=814.032 temperature=1015.216 | | Etotal =769.543 grad(E)=60.893 E(BOND)=237.147 E(ANGL)=361.641 | | E(IMPR)=87.194 E(VDW )=19.302 E(CDIH)=50.375 E(NOE )=13.883 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1580.347 E(kin)=801.857 temperature=1000.032 | | Etotal =778.490 grad(E)=64.759 E(BOND)=240.558 E(ANGL)=392.406 | | E(IMPR)=79.727 E(VDW )=18.686 E(CDIH)=42.097 E(NOE )=5.016 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1589.362 E(kin)=747.451 temperature=932.180 | | Etotal =841.910 grad(E)=66.391 E(BOND)=239.008 E(ANGL)=455.605 | | E(IMPR)=69.478 E(VDW )=18.395 E(CDIH)=47.952 E(NOE )=11.472 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1579.470 E(kin)=825.180 temperature=1029.119 | | Etotal =754.290 grad(E)=64.913 E(BOND)=240.268 E(ANGL)=376.394 | | E(IMPR)=59.463 E(VDW )=18.069 E(CDIH)=44.902 E(NOE )=15.194 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1597.353 E(kin)=818.125 temperature=1020.321 | | Etotal =779.228 grad(E)=64.425 E(BOND)=242.561 E(ANGL)=368.553 | | E(IMPR)=79.548 E(VDW )=18.488 E(CDIH)=48.750 E(NOE )=21.327 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1623.735 E(kin)=812.583 temperature=1013.408 | | Etotal =811.152 grad(E)=63.028 E(BOND)=248.954 E(ANGL)=391.238 | | E(IMPR)=83.396 E(VDW )=19.650 E(CDIH)=41.836 E(NOE )=26.077 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1618.481 E(kin)=837.045 temperature=1043.916 | | Etotal =781.436 grad(E)=60.683 E(BOND)=238.057 E(ANGL)=368.945 | | E(IMPR)=92.184 E(VDW )=16.711 E(CDIH)=38.834 E(NOE )=26.704 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1562.004 E(kin)=792.707 temperature=988.620 | | Etotal =769.298 grad(E)=61.985 E(BOND)=253.099 E(ANGL)=373.064 | | E(IMPR)=74.431 E(VDW )=16.534 E(CDIH)=30.180 E(NOE )=21.989 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1576.711 E(kin)=780.083 temperature=972.877 | | Etotal =796.628 grad(E)=64.192 E(BOND)=253.967 E(ANGL)=380.434 | | E(IMPR)=76.742 E(VDW )=16.788 E(CDIH)=41.988 E(NOE )=26.709 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1589.732 E(kin)=804.839 temperature=1003.751 | | Etotal =784.892 grad(E)=63.703 E(BOND)=245.642 E(ANGL)=365.036 | | E(IMPR)=89.264 E(VDW )=17.560 E(CDIH)=42.507 E(NOE )=24.883 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1593.116 E(kin)=779.568 temperature=972.234 | | Etotal =813.549 grad(E)=65.987 E(BOND)=274.193 E(ANGL)=365.774 | | E(IMPR)=79.012 E(VDW )=16.518 E(CDIH)=49.809 E(NOE )=28.243 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1585.607 E(kin)=788.461 temperature=983.325 | | Etotal =797.145 grad(E)=60.356 E(BOND)=241.408 E(ANGL)=405.525 | | E(IMPR)=90.672 E(VDW )=16.292 E(CDIH)=30.250 E(NOE )=12.998 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1584.848 E(kin)=815.036 temperature=1016.468 | | Etotal =769.812 grad(E)=62.654 E(BOND)=229.475 E(ANGL)=405.436 | | E(IMPR)=79.284 E(VDW )=15.995 E(CDIH)=28.353 E(NOE )=11.269 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1600.650 E(kin)=817.653 temperature=1019.731 | | Etotal =782.997 grad(E)=62.196 E(BOND)=212.041 E(ANGL)=421.567 | | E(IMPR)=81.376 E(VDW )=18.443 E(CDIH)=28.472 E(NOE )=21.098 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1567.015 E(kin)=784.936 temperature=978.929 | | Etotal =782.079 grad(E)=64.009 E(BOND)=249.888 E(ANGL)=392.269 | | E(IMPR)=73.083 E(VDW )=18.845 E(CDIH)=24.893 E(NOE )=23.102 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1580.082 E(kin)=790.159 temperature=985.443 | | Etotal =789.923 grad(E)=63.004 E(BOND)=235.611 E(ANGL)=399.372 | | E(IMPR)=82.708 E(VDW )=19.519 E(CDIH)=36.220 E(NOE )=16.492 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1592.335 E(kin)=809.334 temperature=1009.357 | | Etotal =783.001 grad(E)=63.502 E(BOND)=255.829 E(ANGL)=360.864 | | E(IMPR)=103.992 E(VDW )=21.179 E(CDIH)=31.910 E(NOE )=9.227 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1596.773 E(kin)=832.425 temperature=1038.154 | | Etotal =764.348 grad(E)=63.179 E(BOND)=246.683 E(ANGL)=339.892 | | E(IMPR)=102.322 E(VDW )=21.551 E(CDIH)=36.774 E(NOE )=17.125 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1620.740 E(kin)=786.125 temperature=980.412 | | Etotal =834.615 grad(E)=66.407 E(BOND)=252.742 E(ANGL)=415.863 | | E(IMPR)=80.078 E(VDW )=21.469 E(CDIH)=46.187 E(NOE )=18.276 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1643.194 E(kin)=792.686 temperature=988.594 | | Etotal =850.508 grad(E)=65.086 E(BOND)=292.708 E(ANGL)=372.015 | | E(IMPR)=106.492 E(VDW )=25.908 E(CDIH)=34.594 E(NOE )=18.790 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1629.158 E(kin)=768.671 temperature=958.644 | | Etotal =860.488 grad(E)=71.136 E(BOND)=311.211 E(ANGL)=383.306 | | E(IMPR)=91.291 E(VDW )=28.290 E(CDIH)=33.716 E(NOE )=12.673 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1629.687 E(kin)=803.349 temperature=1001.892 | | Etotal =826.338 grad(E)=65.339 E(BOND)=279.952 E(ANGL)=378.778 | | E(IMPR)=80.474 E(VDW )=28.308 E(CDIH)=42.234 E(NOE )=16.592 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1656.095 E(kin)=837.731 temperature=1044.772 | | Etotal =818.364 grad(E)=65.962 E(BOND)=279.286 E(ANGL)=392.563 | | E(IMPR)=68.868 E(VDW )=25.399 E(CDIH)=34.736 E(NOE )=17.512 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1633.341 E(kin)=789.219 temperature=984.270 | | Etotal =844.123 grad(E)=66.688 E(BOND)=254.162 E(ANGL)=416.492 | | E(IMPR)=89.907 E(VDW )=23.423 E(CDIH)=39.390 E(NOE )=20.748 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1597.914 E(kin)=776.986 temperature=969.014 | | Etotal =820.928 grad(E)=66.686 E(BOND)=286.597 E(ANGL)=392.855 | | E(IMPR)=63.920 E(VDW )=19.634 E(CDIH)=41.986 E(NOE )=15.936 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1604.172 E(kin)=856.989 temperature=1068.790 | | Etotal =747.182 grad(E)=63.396 E(BOND)=242.958 E(ANGL)=342.867 | | E(IMPR)=88.522 E(VDW )=17.380 E(CDIH)=41.515 E(NOE )=13.941 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1614.902 E(kin)=785.411 temperature=979.521 | | Etotal =829.491 grad(E)=66.333 E(BOND)=243.791 E(ANGL)=402.482 | | E(IMPR)=110.427 E(VDW )=18.115 E(CDIH)=35.221 E(NOE )=19.455 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1613.699 E(kin)=827.005 temperature=1031.395 | | Etotal =786.694 grad(E)=65.383 E(BOND)=254.306 E(ANGL)=372.685 | | E(IMPR)=80.973 E(VDW )=19.882 E(CDIH)=44.124 E(NOE )=14.724 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1612.481 E(kin)=754.697 temperature=941.217 | | Etotal =857.784 grad(E)=65.124 E(BOND)=250.344 E(ANGL)=433.048 | | E(IMPR)=91.955 E(VDW )=23.800 E(CDIH)=43.999 E(NOE )=14.638 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1647.202 E(kin)=774.620 temperature=966.063 | | Etotal =872.582 grad(E)=65.571 E(BOND)=299.709 E(ANGL)=380.909 | | E(IMPR)=105.282 E(VDW )=24.589 E(CDIH)=40.946 E(NOE )=21.147 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1636.610 E(kin)=760.525 temperature=948.485 | | Etotal =876.084 grad(E)=66.918 E(BOND)=265.868 E(ANGL)=435.542 | | E(IMPR)=84.012 E(VDW )=23.637 E(CDIH)=51.386 E(NOE )=15.639 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1615.684 E(kin)=777.521 temperature=969.682 | | Etotal =838.162 grad(E)=65.868 E(BOND)=254.539 E(ANGL)=392.267 | | E(IMPR)=99.309 E(VDW )=18.811 E(CDIH)=53.455 E(NOE )=19.781 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1646.000 E(kin)=814.875 temperature=1016.267 | | Etotal =831.124 grad(E)=64.814 E(BOND)=270.797 E(ANGL)=385.757 | | E(IMPR)=88.064 E(VDW )=17.688 E(CDIH)=54.230 E(NOE )=14.588 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1631.098 E(kin)=822.360 temperature=1025.602 | | Etotal =808.738 grad(E)=63.721 E(BOND)=275.465 E(ANGL)=374.607 | | E(IMPR)=70.891 E(VDW )=19.309 E(CDIH)=54.028 E(NOE )=14.438 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1649.933 E(kin)=795.088 temperature=991.590 | | Etotal =854.845 grad(E)=68.600 E(BOND)=277.506 E(ANGL)=403.650 | | E(IMPR)=81.311 E(VDW )=19.625 E(CDIH)=47.464 E(NOE )=25.289 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1637.636 E(kin)=787.500 temperature=982.127 | | Etotal =850.136 grad(E)=64.371 E(BOND)=266.853 E(ANGL)=393.278 | | E(IMPR)=82.074 E(VDW )=19.356 E(CDIH)=52.716 E(NOE )=35.858 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1628.070 E(kin)=797.816 temperature=994.992 | | Etotal =830.254 grad(E)=66.635 E(BOND)=278.519 E(ANGL)=389.727 | | E(IMPR)=61.664 E(VDW )=19.837 E(CDIH)=58.668 E(NOE )=21.839 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1614.202 E(kin)=759.955 temperature=947.774 | | Etotal =854.247 grad(E)=66.928 E(BOND)=270.322 E(ANGL)=389.754 | | E(IMPR)=87.024 E(VDW )=20.254 E(CDIH)=54.101 E(NOE )=32.792 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1649.082 E(kin)=796.113 temperature=992.868 | | Etotal =852.969 grad(E)=64.802 E(BOND)=256.968 E(ANGL)=386.019 | | E(IMPR)=107.529 E(VDW )=21.049 E(CDIH)=44.167 E(NOE )=37.236 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1636.172 E(kin)=795.397 temperature=991.975 | | Etotal =840.775 grad(E)=66.499 E(BOND)=248.866 E(ANGL)=412.639 | | E(IMPR)=94.950 E(VDW )=19.701 E(CDIH)=41.807 E(NOE )=22.812 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1638.176 E(kin)=854.396 temperature=1065.556 | | Etotal =783.779 grad(E)=62.344 E(BOND)=258.183 E(ANGL)=369.050 | | E(IMPR)=79.270 E(VDW )=17.686 E(CDIH)=37.985 E(NOE )=21.606 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1620.794 E(kin)=812.540 temperature=1013.355 | | Etotal =808.255 grad(E)=65.529 E(BOND)=238.689 E(ANGL)=422.733 | | E(IMPR)=73.879 E(VDW )=18.184 E(CDIH)=34.511 E(NOE )=20.260 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1621.702 E(kin)=755.035 temperature=941.638 | | Etotal =866.667 grad(E)=66.462 E(BOND)=301.938 E(ANGL)=425.381 | | E(IMPR)=70.024 E(VDW )=17.495 E(CDIH)=32.995 E(NOE )=18.834 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1610.916 E(kin)=854.147 temperature=1065.245 | | Etotal =756.769 grad(E)=61.795 E(BOND)=247.691 E(ANGL)=336.991 | | E(IMPR)=87.175 E(VDW )=21.475 E(CDIH)=39.776 E(NOE )=23.662 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1591.955 E(kin)=797.420 temperature=994.498 | | Etotal =794.535 grad(E)=65.050 E(BOND)=266.067 E(ANGL)=384.474 | | E(IMPR)=64.485 E(VDW )=24.085 E(CDIH)=39.212 E(NOE )=16.213 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1624.925 E(kin)=804.395 temperature=1003.197 | | Etotal =820.530 grad(E)=61.162 E(BOND)=228.971 E(ANGL)=399.746 | | E(IMPR)=102.380 E(VDW )=24.068 E(CDIH)=44.844 E(NOE )=20.522 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1636.961 E(kin)=773.550 temperature=964.729 | | Etotal =863.411 grad(E)=70.612 E(BOND)=287.584 E(ANGL)=407.486 | | E(IMPR)=85.750 E(VDW )=24.805 E(CDIH)=33.208 E(NOE )=24.579 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1611.307 E(kin)=811.224 temperature=1011.713 | | Etotal =800.083 grad(E)=64.943 E(BOND)=260.820 E(ANGL)=386.014 | | E(IMPR)=76.948 E(VDW )=24.572 E(CDIH)=28.265 E(NOE )=23.465 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1608.452 E(kin)=797.062 temperature=994.052 | | Etotal =811.389 grad(E)=64.309 E(BOND)=273.917 E(ANGL)=377.531 | | E(IMPR)=78.544 E(VDW )=22.988 E(CDIH)=32.109 E(NOE )=26.301 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1625.156 E(kin)=801.792 temperature=999.951 | | Etotal =823.363 grad(E)=64.854 E(BOND)=324.689 E(ANGL)=335.912 | | E(IMPR)=87.428 E(VDW )=22.877 E(CDIH)=33.135 E(NOE )=19.323 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1616.123 E(kin)=771.953 temperature=962.737 | | Etotal =844.170 grad(E)=67.873 E(BOND)=275.986 E(ANGL)=411.883 | | E(IMPR)=81.813 E(VDW )=23.715 E(CDIH)=32.481 E(NOE )=18.291 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1606.813 E(kin)=799.572 temperature=997.183 | | Etotal =807.240 grad(E)=63.877 E(BOND)=317.014 E(ANGL)=353.317 | | E(IMPR)=73.021 E(VDW )=24.048 E(CDIH)=27.538 E(NOE )=12.302 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1614.981 E(kin)=830.519 temperature=1035.777 | | Etotal =784.462 grad(E)=61.781 E(BOND)=247.198 E(ANGL)=392.943 | | E(IMPR)=63.928 E(VDW )=27.378 E(CDIH)=26.651 E(NOE )=26.363 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1624.955 E(kin)=806.291 temperature=1005.561 | | Etotal =818.664 grad(E)=66.859 E(BOND)=283.608 E(ANGL)=382.208 | | E(IMPR)=77.035 E(VDW )=27.872 E(CDIH)=28.386 E(NOE )=19.555 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1608.546 E(kin)=753.650 temperature=939.910 | | Etotal =854.896 grad(E)=64.787 E(BOND)=247.980 E(ANGL)=437.184 | | E(IMPR)=92.467 E(VDW )=27.031 E(CDIH)=30.262 E(NOE )=19.972 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1619.986 E(kin)=818.801 temperature=1021.163 | | Etotal =801.185 grad(E)=64.307 E(BOND)=298.665 E(ANGL)=338.306 | | E(IMPR)=83.631 E(VDW )=30.331 E(CDIH)=30.546 E(NOE )=19.705 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1639.642 E(kin)=814.221 temperature=1015.452 | | Etotal =825.420 grad(E)=64.696 E(BOND)=257.841 E(ANGL)=394.478 | | E(IMPR)=80.982 E(VDW )=30.636 E(CDIH)=43.108 E(NOE )=18.375 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1647.644 E(kin)=844.132 temperature=1052.754 | | Etotal =803.513 grad(E)=66.613 E(BOND)=278.166 E(ANGL)=358.933 | | E(IMPR)=74.297 E(VDW )=32.648 E(CDIH)=35.074 E(NOE )=24.394 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1660.668 E(kin)=819.088 temperature=1021.522 | | Etotal =841.580 grad(E)=66.086 E(BOND)=282.246 E(ANGL)=388.815 | | E(IMPR)=73.656 E(VDW )=32.833 E(CDIH)=37.740 E(NOE )=26.290 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1648.704 E(kin)=780.774 temperature=973.739 | | Etotal =867.929 grad(E)=70.587 E(BOND)=286.790 E(ANGL)=399.308 | | E(IMPR)=83.272 E(VDW )=35.377 E(CDIH)=43.636 E(NOE )=19.548 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1662.664 E(kin)=798.113 temperature=995.362 | | Etotal =864.552 grad(E)=67.377 E(BOND)=286.058 E(ANGL)=392.075 | | E(IMPR)=92.726 E(VDW )=36.442 E(CDIH)=41.226 E(NOE )=16.024 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1650.866 E(kin)=748.948 temperature=934.047 | | Etotal =901.918 grad(E)=69.810 E(BOND)=295.605 E(ANGL)=430.520 | | E(IMPR)=90.897 E(VDW )=33.425 E(CDIH)=39.010 E(NOE )=12.461 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1639.987 E(kin)=780.484 temperature=973.376 | | Etotal =859.503 grad(E)=69.161 E(BOND)=304.970 E(ANGL)=390.072 | | E(IMPR)=89.043 E(VDW )=30.409 E(CDIH)=30.762 E(NOE )=14.247 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1631.624 E(kin)=844.805 temperature=1053.594 | | Etotal =786.819 grad(E)=62.778 E(BOND)=272.471 E(ANGL)=362.936 | | E(IMPR)=73.259 E(VDW )=27.344 E(CDIH)=29.108 E(NOE )=21.700 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1642.427 E(kin)=805.245 temperature=1004.257 | | Etotal =837.183 grad(E)=70.378 E(BOND)=289.806 E(ANGL)=391.299 | | E(IMPR)=75.351 E(VDW )=22.275 E(CDIH)=30.053 E(NOE )=28.398 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1620.557 E(kin)=821.291 temperature=1024.269 | | Etotal =799.266 grad(E)=65.585 E(BOND)=263.876 E(ANGL)=370.635 | | E(IMPR)=86.636 E(VDW )=20.914 E(CDIH)=23.875 E(NOE )=33.331 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1627.903 E(kin)=840.880 temperature=1048.699 | | Etotal =787.023 grad(E)=64.715 E(BOND)=220.894 E(ANGL)=395.589 | | E(IMPR)=95.974 E(VDW )=19.012 E(CDIH)=37.332 E(NOE )=18.222 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1647.424 E(kin)=806.695 temperature=1006.066 | | Etotal =840.729 grad(E)=67.105 E(BOND)=316.315 E(ANGL)=361.756 | | E(IMPR)=77.869 E(VDW )=18.679 E(CDIH)=44.780 E(NOE )=21.331 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1622.411 E(kin)=790.579 temperature=985.967 | | Etotal =831.831 grad(E)=71.176 E(BOND)=319.767 E(ANGL)=369.687 | | E(IMPR)=75.173 E(VDW )=18.714 E(CDIH)=34.271 E(NOE )=14.219 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1648.218 E(kin)=785.302 temperature=979.385 | | Etotal =862.916 grad(E)=68.320 E(BOND)=290.474 E(ANGL)=415.945 | | E(IMPR)=88.717 E(VDW )=20.596 E(CDIH)=33.808 E(NOE )=13.376 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1642.905 E(kin)=815.050 temperature=1016.485 | | Etotal =827.856 grad(E)=68.665 E(BOND)=283.664 E(ANGL)=387.893 | | E(IMPR)=78.387 E(VDW )=20.665 E(CDIH)=36.447 E(NOE )=20.801 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1616.098 E(kin)=843.501 temperature=1051.968 | | Etotal =772.597 grad(E)=66.176 E(BOND)=273.752 E(ANGL)=353.709 | | E(IMPR)=69.758 E(VDW )=19.898 E(CDIH)=31.067 E(NOE )=24.412 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1611.766 E(kin)=797.928 temperature=995.132 | | Etotal =813.837 grad(E)=67.999 E(BOND)=270.366 E(ANGL)=377.557 | | E(IMPR)=94.520 E(VDW )=19.686 E(CDIH)=30.855 E(NOE )=20.854 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1607.763 E(kin)=818.448 temperature=1020.723 | | Etotal =789.314 grad(E)=64.299 E(BOND)=279.060 E(ANGL)=356.847 | | E(IMPR)=82.157 E(VDW )=17.958 E(CDIH)=35.128 E(NOE )=18.165 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1627.538 E(kin)=761.320 temperature=949.477 | | Etotal =866.217 grad(E)=68.702 E(BOND)=307.369 E(ANGL)=412.224 | | E(IMPR)=82.651 E(VDW )=19.463 E(CDIH)=32.571 E(NOE )=11.940 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1649.967 E(kin)=760.229 temperature=948.116 | | Etotal =889.738 grad(E)=71.586 E(BOND)=309.996 E(ANGL)=438.693 | | E(IMPR)=57.535 E(VDW )=19.784 E(CDIH)=43.510 E(NOE )=20.219 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1633.830 E(kin)=778.669 temperature=971.113 | | Etotal =855.161 grad(E)=70.411 E(BOND)=304.549 E(ANGL)=366.060 | | E(IMPR)=92.646 E(VDW )=19.542 E(CDIH)=35.893 E(NOE )=36.471 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1654.961 E(kin)=801.001 temperature=998.964 | | Etotal =853.960 grad(E)=66.990 E(BOND)=295.431 E(ANGL)=382.405 | | E(IMPR)=87.268 E(VDW )=21.541 E(CDIH)=40.234 E(NOE )=27.080 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1623.775 E(kin)=852.845 temperature=1063.621 | | Etotal =770.930 grad(E)=61.867 E(BOND)=233.387 E(ANGL)=356.606 | | E(IMPR)=83.865 E(VDW )=21.380 E(CDIH)=51.126 E(NOE )=24.565 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1619.207 E(kin)=809.608 temperature=1009.698 | | Etotal =809.600 grad(E)=66.100 E(BOND)=266.821 E(ANGL)=364.777 | | E(IMPR)=81.305 E(VDW )=20.515 E(CDIH)=41.778 E(NOE )=34.404 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1668.062 E(kin)=816.225 temperature=1017.951 | | Etotal =851.837 grad(E)=68.066 E(BOND)=283.504 E(ANGL)=410.083 | | E(IMPR)=78.623 E(VDW )=21.065 E(CDIH)=45.252 E(NOE )=13.311 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1637.063 E(kin)=800.768 temperature=998.674 | | Etotal =836.295 grad(E)=66.925 E(BOND)=280.178 E(ANGL)=369.623 | | E(IMPR)=96.255 E(VDW )=20.553 E(CDIH)=53.432 E(NOE )=16.255 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1626.443 E(kin)=808.551 temperature=1008.380 | | Etotal =817.892 grad(E)=66.812 E(BOND)=259.564 E(ANGL)=383.355 | | E(IMPR)=91.467 E(VDW )=21.732 E(CDIH)=37.894 E(NOE )=23.881 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1633.599 E(kin)=753.519 temperature=939.748 | | Etotal =880.080 grad(E)=69.850 E(BOND)=293.255 E(ANGL)=402.223 | | E(IMPR)=90.455 E(VDW )=21.398 E(CDIH)=35.363 E(NOE )=37.386 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1610.342 E(kin)=799.190 temperature=996.706 | | Etotal =811.152 grad(E)=67.976 E(BOND)=272.520 E(ANGL)=379.182 | | E(IMPR)=88.766 E(VDW )=21.285 E(CDIH)=31.198 E(NOE )=18.202 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1616.702 E(kin)=803.712 temperature=1002.346 | | Etotal =812.990 grad(E)=67.305 E(BOND)=278.238 E(ANGL)=397.570 | | E(IMPR)=64.513 E(VDW )=19.719 E(CDIH)=25.599 E(NOE )=27.351 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1605.698 E(kin)=836.125 temperature=1042.768 | | Etotal =769.573 grad(E)=65.398 E(BOND)=260.156 E(ANGL)=347.921 | | E(IMPR)=77.735 E(VDW )=19.350 E(CDIH)=32.749 E(NOE )=31.662 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1622.774 E(kin)=813.948 temperature=1015.111 | | Etotal =808.825 grad(E)=68.834 E(BOND)=310.660 E(ANGL)=365.484 | | E(IMPR)=71.601 E(VDW )=19.098 E(CDIH)=29.214 E(NOE )=12.768 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1594.279 E(kin)=800.797 temperature=998.710 | | Etotal =793.481 grad(E)=67.850 E(BOND)=317.207 E(ANGL)=320.584 | | E(IMPR)=86.023 E(VDW )=21.552 E(CDIH)=23.829 E(NOE )=24.286 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1587.561 E(kin)=790.052 temperature=985.310 | | Etotal =797.509 grad(E)=69.139 E(BOND)=293.449 E(ANGL)=358.380 | | E(IMPR)=73.237 E(VDW )=21.643 E(CDIH)=31.379 E(NOE )=19.422 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1611.013 E(kin)=817.359 temperature=1019.365 | | Etotal =793.654 grad(E)=63.807 E(BOND)=280.291 E(ANGL)=354.230 | | E(IMPR)=76.089 E(VDW )=21.124 E(CDIH)=45.634 E(NOE )=16.286 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1597.394 E(kin)=802.806 temperature=1001.215 | | Etotal =794.589 grad(E)=69.373 E(BOND)=280.396 E(ANGL)=367.442 | | E(IMPR)=75.653 E(VDW )=22.567 E(CDIH)=30.969 E(NOE )=17.561 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1599.113 E(kin)=785.617 temperature=979.778 | | Etotal =813.496 grad(E)=70.267 E(BOND)=285.768 E(ANGL)=369.677 | | E(IMPR)=78.967 E(VDW )=24.372 E(CDIH)=32.081 E(NOE )=22.632 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1602.328 E(kin)=775.471 temperature=967.124 | | Etotal =826.857 grad(E)=67.229 E(BOND)=272.009 E(ANGL)=408.380 | | E(IMPR)=74.563 E(VDW )=25.550 E(CDIH)=27.757 E(NOE )=18.598 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1602.829 E(kin)=813.717 temperature=1014.823 | | Etotal =789.112 grad(E)=66.991 E(BOND)=281.819 E(ANGL)=347.931 | | E(IMPR)=73.285 E(VDW )=26.691 E(CDIH)=42.259 E(NOE )=17.125 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1615.476 E(kin)=772.530 temperature=963.456 | | Etotal =842.946 grad(E)=72.645 E(BOND)=330.907 E(ANGL)=349.155 | | E(IMPR)=83.119 E(VDW )=26.751 E(CDIH)=40.028 E(NOE )=12.987 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1613.926 E(kin)=795.881 temperature=992.579 | | Etotal =818.045 grad(E)=65.020 E(BOND)=253.987 E(ANGL)=366.270 | | E(IMPR)=108.361 E(VDW )=25.880 E(CDIH)=43.325 E(NOE )=20.223 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1600.039 E(kin)=796.179 temperature=992.950 | | Etotal =803.860 grad(E)=70.433 E(BOND)=283.376 E(ANGL)=360.598 | | E(IMPR)=76.348 E(VDW )=23.524 E(CDIH)=37.728 E(NOE )=22.287 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1624.051 E(kin)=827.322 temperature=1031.790 | | Etotal =796.730 grad(E)=67.372 E(BOND)=313.898 E(ANGL)=333.076 | | E(IMPR)=68.465 E(VDW )=22.534 E(CDIH)=38.514 E(NOE )=20.242 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1614.550 E(kin)=823.204 temperature=1026.655 | | Etotal =791.346 grad(E)=67.160 E(BOND)=276.002 E(ANGL)=370.267 | | E(IMPR)=66.305 E(VDW )=23.000 E(CDIH)=34.700 E(NOE )=21.071 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1627.906 E(kin)=820.847 temperature=1023.716 | | Etotal =807.059 grad(E)=69.098 E(BOND)=313.360 E(ANGL)=332.449 | | E(IMPR)=78.122 E(VDW )=21.785 E(CDIH)=37.292 E(NOE )=24.049 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1640.209 E(kin)=778.927 temperature=971.435 | | Etotal =861.282 grad(E)=68.638 E(BOND)=308.073 E(ANGL)=383.016 | | E(IMPR)=79.170 E(VDW )=20.429 E(CDIH)=46.284 E(NOE )=24.310 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1603.870 E(kin)=793.098 temperature=989.108 | | Etotal =810.772 grad(E)=68.426 E(BOND)=287.190 E(ANGL)=375.873 | | E(IMPR)=69.049 E(VDW )=20.188 E(CDIH)=37.229 E(NOE )=21.244 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1625.468 E(kin)=783.882 temperature=977.614 | | Etotal =841.586 grad(E)=67.052 E(BOND)=283.934 E(ANGL)=397.381 | | E(IMPR)=92.985 E(VDW )=19.122 E(CDIH)=27.811 E(NOE )=20.353 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1609.578 E(kin)=764.221 temperature=953.095 | | Etotal =845.357 grad(E)=68.964 E(BOND)=274.646 E(ANGL)=419.441 | | E(IMPR)=84.817 E(VDW )=17.732 E(CDIH)=26.297 E(NOE )=22.424 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1619.931 E(kin)=825.279 temperature=1029.242 | | Etotal =794.652 grad(E)=65.157 E(BOND)=252.350 E(ANGL)=394.315 | | E(IMPR)=70.156 E(VDW )=17.218 E(CDIH)=43.867 E(NOE )=16.746 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1624.389 E(kin)=800.250 temperature=998.027 | | Etotal =824.139 grad(E)=69.639 E(BOND)=295.167 E(ANGL)=368.765 | | E(IMPR)=83.962 E(VDW )=20.584 E(CDIH)=39.797 E(NOE )=15.864 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1580.717 E(kin)=818.912 temperature=1021.301 | | Etotal =761.805 grad(E)=64.588 E(BOND)=265.094 E(ANGL)=349.120 | | E(IMPR)=66.923 E(VDW )=24.773 E(CDIH)=41.513 E(NOE )=14.383 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1641.628 E(kin)=793.407 temperature=989.494 | | Etotal =848.221 grad(E)=68.185 E(BOND)=278.650 E(ANGL)=401.308 | | E(IMPR)=72.042 E(VDW )=28.064 E(CDIH)=48.134 E(NOE )=20.022 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1614.377 E(kin)=856.672 temperature=1068.394 | | Etotal =757.705 grad(E)=64.960 E(BOND)=254.089 E(ANGL)=337.448 | | E(IMPR)=73.952 E(VDW )=28.815 E(CDIH)=47.650 E(NOE )=15.751 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1647.660 E(kin)=797.537 temperature=994.644 | | Etotal =850.123 grad(E)=69.439 E(BOND)=287.963 E(ANGL)=391.451 | | E(IMPR)=85.120 E(VDW )=27.627 E(CDIH)=44.276 E(NOE )=13.687 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1611.020 E(kin)=789.108 temperature=984.132 | | Etotal =821.912 grad(E)=67.455 E(BOND)=273.630 E(ANGL)=373.120 | | E(IMPR)=67.040 E(VDW )=26.686 E(CDIH)=61.217 E(NOE )=20.219 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1631.419 E(kin)=818.087 temperature=1020.273 | | Etotal =813.332 grad(E)=69.535 E(BOND)=277.664 E(ANGL)=374.374 | | E(IMPR)=70.856 E(VDW )=24.666 E(CDIH)=45.107 E(NOE )=20.665 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1610.466 E(kin)=778.289 temperature=970.639 | | Etotal =832.177 grad(E)=68.431 E(BOND)=276.639 E(ANGL)=379.037 | | E(IMPR)=70.533 E(VDW )=22.918 E(CDIH)=51.907 E(NOE )=31.143 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1624.892 E(kin)=832.672 temperature=1038.462 | | Etotal =792.220 grad(E)=67.572 E(BOND)=264.483 E(ANGL)=369.286 | | E(IMPR)=71.369 E(VDW )=20.289 E(CDIH)=43.580 E(NOE )=23.213 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1584.261 E(kin)=793.106 temperature=989.117 | | Etotal =791.155 grad(E)=69.188 E(BOND)=281.209 E(ANGL)=375.596 | | E(IMPR)=63.321 E(VDW )=19.505 E(CDIH)=26.683 E(NOE )=24.842 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1588.479 E(kin)=801.949 temperature=1000.147 | | Etotal =786.530 grad(E)=68.091 E(BOND)=291.044 E(ANGL)=341.605 | | E(IMPR)=82.829 E(VDW )=19.814 E(CDIH)=28.170 E(NOE )=23.067 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1613.947 E(kin)=811.208 temperature=1011.694 | | Etotal =802.738 grad(E)=70.106 E(BOND)=302.568 E(ANGL)=333.536 | | E(IMPR)=82.764 E(VDW )=21.620 E(CDIH)=38.157 E(NOE )=24.095 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1619.038 E(kin)=834.995 temperature=1041.359 | | Etotal =784.044 grad(E)=67.755 E(BOND)=261.062 E(ANGL)=374.624 | | E(IMPR)=75.320 E(VDW )=19.870 E(CDIH)=23.232 E(NOE )=29.936 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1616.652 E(kin)=794.366 temperature=990.690 | | Etotal =822.286 grad(E)=70.298 E(BOND)=270.204 E(ANGL)=404.189 | | E(IMPR)=83.486 E(VDW )=18.167 E(CDIH)=22.614 E(NOE )=23.626 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1615.544 E(kin)=782.280 temperature=975.616 | | Etotal =833.265 grad(E)=70.770 E(BOND)=272.534 E(ANGL)=401.394 | | E(IMPR)=93.099 E(VDW )=16.894 E(CDIH)=29.944 E(NOE )=19.400 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1600.289 E(kin)=810.747 temperature=1011.119 | | Etotal =789.541 grad(E)=71.374 E(BOND)=279.438 E(ANGL)=357.760 | | E(IMPR)=75.701 E(VDW )=15.889 E(CDIH)=40.415 E(NOE )=20.338 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1596.845 E(kin)=768.040 temperature=957.857 | | Etotal =828.806 grad(E)=71.425 E(BOND)=279.018 E(ANGL)=405.966 | | E(IMPR)=62.238 E(VDW )=15.817 E(CDIH)=41.432 E(NOE )=24.335 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1608.609 E(kin)=804.562 temperature=1003.405 | | Etotal =804.047 grad(E)=71.492 E(BOND)=282.610 E(ANGL)=374.065 | | E(IMPR)=60.676 E(VDW )=16.849 E(CDIH)=52.341 E(NOE )=17.506 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1611.047 E(kin)=790.206 temperature=985.501 | | Etotal =820.841 grad(E)=69.434 E(BOND)=312.813 E(ANGL)=372.717 | | E(IMPR)=57.714 E(VDW )=16.503 E(CDIH)=43.300 E(NOE )=17.794 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1576.360 E(kin)=807.286 temperature=1006.803 | | Etotal =769.074 grad(E)=67.640 E(BOND)=281.777 E(ANGL)=336.697 | | E(IMPR)=77.737 E(VDW )=18.512 E(CDIH)=32.420 E(NOE )=21.931 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1598.417 E(kin)=816.594 temperature=1018.411 | | Etotal =781.823 grad(E)=69.925 E(BOND)=254.970 E(ANGL)=383.400 | | E(IMPR)=67.326 E(VDW )=18.030 E(CDIH)=40.230 E(NOE )=17.866 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1633.901 E(kin)=818.801 temperature=1021.163 | | Etotal =815.100 grad(E)=67.869 E(BOND)=301.595 E(ANGL)=356.292 | | E(IMPR)=82.280 E(VDW )=18.825 E(CDIH)=32.153 E(NOE )=23.954 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1618.187 E(kin)=799.726 temperature=997.374 | | Etotal =818.461 grad(E)=71.227 E(BOND)=305.656 E(ANGL)=343.566 | | E(IMPR)=85.975 E(VDW )=20.864 E(CDIH)=35.092 E(NOE )=27.308 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1649.817 E(kin)=815.808 temperature=1017.431 | | Etotal =834.010 grad(E)=71.567 E(BOND)=304.163 E(ANGL)=374.002 | | E(IMPR)=80.885 E(VDW )=22.230 E(CDIH)=30.696 E(NOE )=22.034 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1632.741 E(kin)=807.284 temperature=1006.800 | | Etotal =825.456 grad(E)=70.196 E(BOND)=296.646 E(ANGL)=354.111 | | E(IMPR)=85.934 E(VDW )=23.840 E(CDIH)=51.795 E(NOE )=13.131 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1669.354 E(kin)=783.957 temperature=977.707 | | Etotal =885.398 grad(E)=67.285 E(BOND)=276.685 E(ANGL)=392.033 | | E(IMPR)=108.863 E(VDW )=23.173 E(CDIH)=60.273 E(NOE )=24.371 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1657.562 E(kin)=827.417 temperature=1031.909 | | Etotal =830.145 grad(E)=68.363 E(BOND)=261.323 E(ANGL)=355.963 | | E(IMPR)=108.241 E(VDW )=21.943 E(CDIH)=47.620 E(NOE )=35.056 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1640.901 E(kin)=801.269 temperature=999.298 | | Etotal =839.632 grad(E)=71.869 E(BOND)=285.710 E(ANGL)=380.965 | | E(IMPR)=76.874 E(VDW )=19.996 E(CDIH)=39.592 E(NOE )=36.495 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1618.645 E(kin)=800.804 temperature=998.718 | | Etotal =817.842 grad(E)=67.965 E(BOND)=272.945 E(ANGL)=384.474 | | E(IMPR)=82.392 E(VDW )=17.149 E(CDIH)=43.098 E(NOE )=17.784 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1595.138 E(kin)=782.612 temperature=976.030 | | Etotal =812.527 grad(E)=68.438 E(BOND)=298.198 E(ANGL)=371.119 | | E(IMPR)=78.111 E(VDW )=15.641 E(CDIH)=39.199 E(NOE )=10.259 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1629.425 E(kin)=770.675 temperature=961.143 | | Etotal =858.750 grad(E)=71.977 E(BOND)=315.519 E(ANGL)=393.788 | | E(IMPR)=72.214 E(VDW )=15.202 E(CDIH)=45.586 E(NOE )=16.441 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1642.403 E(kin)=817.418 temperature=1019.438 | | Etotal =824.986 grad(E)=68.325 E(BOND)=301.355 E(ANGL)=377.344 | | E(IMPR)=71.862 E(VDW )=15.054 E(CDIH)=40.975 E(NOE )=18.396 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1612.755 E(kin)=798.888 temperature=996.329 | | Etotal =813.867 grad(E)=67.694 E(BOND)=281.055 E(ANGL)=346.993 | | E(IMPR)=106.896 E(VDW )=15.766 E(CDIH)=42.537 E(NOE )=20.619 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1638.664 E(kin)=799.026 temperature=996.501 | | Etotal =839.638 grad(E)=68.332 E(BOND)=273.696 E(ANGL)=415.814 | | E(IMPR)=65.923 E(VDW )=16.856 E(CDIH)=39.031 E(NOE )=28.319 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1634.763 E(kin)=783.810 temperature=977.524 | | Etotal =850.953 grad(E)=70.275 E(BOND)=293.188 E(ANGL)=398.429 | | E(IMPR)=83.700 E(VDW )=17.454 E(CDIH)=38.151 E(NOE )=20.031 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1644.686 E(kin)=783.507 temperature=977.146 | | Etotal =861.179 grad(E)=71.046 E(BOND)=279.120 E(ANGL)=420.207 | | E(IMPR)=83.573 E(VDW )=17.432 E(CDIH)=40.770 E(NOE )=20.076 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1641.315 E(kin)=801.797 temperature=999.957 | | Etotal =839.518 grad(E)=70.393 E(BOND)=292.351 E(ANGL)=385.996 | | E(IMPR)=91.371 E(VDW )=16.299 E(CDIH)=34.082 E(NOE )=19.420 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1641.823 E(kin)=801.589 temperature=999.698 | | Etotal =840.233 grad(E)=69.089 E(BOND)=308.798 E(ANGL)=375.952 | | E(IMPR)=79.731 E(VDW )=17.107 E(CDIH)=37.258 E(NOE )=21.387 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1631.232 E(kin)=814.650 temperature=1015.987 | | Etotal =816.582 grad(E)=67.337 E(BOND)=291.169 E(ANGL)=367.603 | | E(IMPR)=79.167 E(VDW )=18.763 E(CDIH)=34.155 E(NOE )=25.726 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1622.523 E(kin)=822.922 temperature=1026.302 | | Etotal =799.601 grad(E)=68.621 E(BOND)=264.691 E(ANGL)=387.423 | | E(IMPR)=86.476 E(VDW )=18.332 E(CDIH)=32.489 E(NOE )=10.191 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1611.815 E(kin)=828.036 temperature=1032.680 | | Etotal =783.780 grad(E)=66.284 E(BOND)=291.118 E(ANGL)=353.634 | | E(IMPR)=72.888 E(VDW )=19.852 E(CDIH)=33.037 E(NOE )=13.251 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2902.305 E(kin)=835.426 temperature=1041.897 | | Etotal =2066.878 grad(E)=160.960 E(BOND)=270.232 E(ANGL)=897.671 | | E(IMPR)=834.557 E(VDW )=21.100 E(CDIH)=35.663 E(NOE )=7.654 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1835.875 E(kin)=927.936 temperature=1157.271 | | Etotal =907.939 grad(E)=98.127 E(BOND)=292.097 E(ANGL)=393.489 | | E(IMPR)=124.870 E(VDW )=19.824 E(CDIH)=50.384 E(NOE )=27.275 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1748.534 E(kin)=812.895 temperature=1013.797 | | Etotal =935.640 grad(E)=97.546 E(BOND)=253.728 E(ANGL)=456.316 | | E(IMPR)=147.654 E(VDW )=19.714 E(CDIH)=43.311 E(NOE )=14.917 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1736.716 E(kin)=768.434 temperature=958.348 | | Etotal =968.282 grad(E)=102.861 E(BOND)=280.727 E(ANGL)=451.155 | | E(IMPR)=157.145 E(VDW )=18.710 E(CDIH)=30.511 E(NOE )=30.035 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1753.272 E(kin)=796.036 temperature=992.772 | | Etotal =957.236 grad(E)=110.793 E(BOND)=341.006 E(ANGL)=395.527 | | E(IMPR)=150.371 E(VDW )=20.374 E(CDIH)=27.906 E(NOE )=22.052 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1740.109 E(kin)=767.685 temperature=957.414 | | Etotal =972.424 grad(E)=112.336 E(BOND)=316.627 E(ANGL)=414.132 | | E(IMPR)=165.508 E(VDW )=21.951 E(CDIH)=33.626 E(NOE )=20.579 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1720.494 E(kin)=842.939 temperature=1051.267 | | Etotal =877.555 grad(E)=98.228 E(BOND)=260.578 E(ANGL)=400.639 | | E(IMPR)=139.996 E(VDW )=23.238 E(CDIH)=28.997 E(NOE )=24.108 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1707.659 E(kin)=795.405 temperature=991.985 | | Etotal =912.254 grad(E)=98.698 E(BOND)=271.710 E(ANGL)=428.743 | | E(IMPR)=135.206 E(VDW )=22.297 E(CDIH)=35.716 E(NOE )=18.582 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1719.159 E(kin)=749.288 temperature=934.471 | | Etotal =969.871 grad(E)=101.158 E(BOND)=297.784 E(ANGL)=477.642 | | E(IMPR)=117.476 E(VDW )=20.673 E(CDIH)=40.344 E(NOE )=15.951 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1727.141 E(kin)=813.262 temperature=1014.255 | | Etotal =913.879 grad(E)=103.581 E(BOND)=294.315 E(ANGL)=406.416 | | E(IMPR)=138.827 E(VDW )=20.319 E(CDIH)=37.733 E(NOE )=16.269 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1716.861 E(kin)=821.828 temperature=1024.938 | | Etotal =895.033 grad(E)=103.010 E(BOND)=286.580 E(ANGL)=385.987 | | E(IMPR)=142.478 E(VDW )=18.356 E(CDIH)=37.976 E(NOE )=23.657 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1727.393 E(kin)=830.434 temperature=1035.671 | | Etotal =896.959 grad(E)=102.131 E(BOND)=308.423 E(ANGL)=385.228 | | E(IMPR)=136.651 E(VDW )=16.851 E(CDIH)=39.635 E(NOE )=10.172 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1703.540 E(kin)=823.114 temperature=1026.542 | | Etotal =880.426 grad(E)=100.847 E(BOND)=304.376 E(ANGL)=359.549 | | E(IMPR)=143.034 E(VDW )=17.121 E(CDIH)=37.217 E(NOE )=19.129 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1698.320 E(kin)=805.102 temperature=1004.079 | | Etotal =893.218 grad(E)=101.710 E(BOND)=317.354 E(ANGL)=388.535 | | E(IMPR)=118.911 E(VDW )=17.453 E(CDIH)=38.575 E(NOE )=12.390 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1728.052 E(kin)=790.465 temperature=985.824 | | Etotal =937.588 grad(E)=104.712 E(BOND)=263.182 E(ANGL)=446.808 | | E(IMPR)=156.939 E(VDW )=16.331 E(CDIH)=42.812 E(NOE )=11.515 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1733.479 E(kin)=795.952 temperature=992.667 | | Etotal =937.527 grad(E)=108.448 E(BOND)=335.516 E(ANGL)=397.545 | | E(IMPR)=138.705 E(VDW )=17.151 E(CDIH)=40.283 E(NOE )=8.328 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1732.046 E(kin)=827.351 temperature=1031.827 | | Etotal =904.695 grad(E)=102.054 E(BOND)=304.423 E(ANGL)=406.402 | | E(IMPR)=132.373 E(VDW )=17.659 E(CDIH)=36.312 E(NOE )=7.526 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1710.855 E(kin)=830.577 temperature=1035.850 | | Etotal =880.278 grad(E)=95.940 E(BOND)=298.495 E(ANGL)=401.235 | | E(IMPR)=114.894 E(VDW )=19.395 E(CDIH)=36.007 E(NOE )=10.252 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1721.343 E(kin)=801.411 temperature=999.476 | | Etotal =919.932 grad(E)=102.108 E(BOND)=294.854 E(ANGL)=433.030 | | E(IMPR)=125.896 E(VDW )=20.238 E(CDIH)=28.035 E(NOE )=17.879 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1711.819 E(kin)=815.986 temperature=1017.653 | | Etotal =895.832 grad(E)=97.961 E(BOND)=327.845 E(ANGL)=392.875 | | E(IMPR)=103.000 E(VDW )=21.063 E(CDIH)=24.830 E(NOE )=26.219 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1702.916 E(kin)=803.881 temperature=1002.557 | | Etotal =899.035 grad(E)=94.435 E(BOND)=309.956 E(ANGL)=394.838 | | E(IMPR)=126.677 E(VDW )=19.423 E(CDIH)=28.473 E(NOE )=19.668 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1697.087 E(kin)=848.604 temperature=1058.332 | | Etotal =848.483 grad(E)=94.092 E(BOND)=283.052 E(ANGL)=353.183 | | E(IMPR)=128.782 E(VDW )=20.334 E(CDIH)=34.354 E(NOE )=28.778 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1739.965 E(kin)=759.089 temperature=946.694 | | Etotal =980.876 grad(E)=104.499 E(BOND)=356.107 E(ANGL)=444.290 | | E(IMPR)=104.908 E(VDW )=19.976 E(CDIH)=35.042 E(NOE )=20.552 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1714.670 E(kin)=838.885 temperature=1046.211 | | Etotal =875.785 grad(E)=95.191 E(BOND)=316.668 E(ANGL)=390.370 | | E(IMPR)=87.943 E(VDW )=19.021 E(CDIH)=33.746 E(NOE )=28.036 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1726.976 E(kin)=806.350 temperature=1005.635 | | Etotal =920.626 grad(E)=104.776 E(BOND)=317.009 E(ANGL)=405.029 | | E(IMPR)=128.109 E(VDW )=17.035 E(CDIH)=29.881 E(NOE )=23.563 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1710.184 E(kin)=767.951 temperature=957.746 | | Etotal =942.233 grad(E)=99.286 E(BOND)=331.013 E(ANGL)=429.998 | | E(IMPR)=121.903 E(VDW )=16.180 E(CDIH)=28.422 E(NOE )=14.718 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1710.766 E(kin)=819.152 temperature=1021.601 | | Etotal =891.614 grad(E)=96.856 E(BOND)=246.304 E(ANGL)=449.800 | | E(IMPR)=122.010 E(VDW )=15.909 E(CDIH)=31.359 E(NOE )=26.232 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1709.470 E(kin)=810.457 temperature=1010.757 | | Etotal =899.014 grad(E)=99.741 E(BOND)=271.631 E(ANGL)=447.019 | | E(IMPR)=111.567 E(VDW )=15.518 E(CDIH)=32.272 E(NOE )=21.007 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1716.887 E(kin)=748.372 temperature=933.328 | | Etotal =968.515 grad(E)=104.178 E(BOND)=328.729 E(ANGL)=453.657 | | E(IMPR)=122.028 E(VDW )=14.936 E(CDIH)=28.701 E(NOE )=20.465 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1718.882 E(kin)=816.656 temperature=1018.489 | | Etotal =902.225 grad(E)=101.573 E(BOND)=308.406 E(ANGL)=407.452 | | E(IMPR)=122.727 E(VDW )=13.690 E(CDIH)=28.367 E(NOE )=21.584 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1706.389 E(kin)=771.166 temperature=961.755 | | Etotal =935.223 grad(E)=100.132 E(BOND)=295.378 E(ANGL)=429.200 | | E(IMPR)=148.945 E(VDW )=13.110 E(CDIH)=30.088 E(NOE )=18.501 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1717.169 E(kin)=790.779 temperature=986.215 | | Etotal =926.390 grad(E)=98.142 E(BOND)=301.837 E(ANGL)=426.212 | | E(IMPR)=126.445 E(VDW )=13.523 E(CDIH)=33.243 E(NOE )=25.130 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1739.413 E(kin)=850.180 temperature=1060.297 | | Etotal =889.233 grad(E)=100.388 E(BOND)=288.040 E(ANGL)=418.223 | | E(IMPR)=111.486 E(VDW )=13.946 E(CDIH)=28.225 E(NOE )=29.312 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1716.400 E(kin)=789.529 temperature=984.656 | | Etotal =926.871 grad(E)=100.796 E(BOND)=304.808 E(ANGL)=415.487 | | E(IMPR)=135.930 E(VDW )=13.566 E(CDIH)=32.542 E(NOE )=24.538 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1717.020 E(kin)=831.697 temperature=1037.247 | | Etotal =885.323 grad(E)=98.733 E(BOND)=299.860 E(ANGL)=411.646 | | E(IMPR)=108.879 E(VDW )=14.389 E(CDIH)=29.847 E(NOE )=20.702 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1716.700 E(kin)=819.973 temperature=1022.624 | | Etotal =896.728 grad(E)=102.249 E(BOND)=287.771 E(ANGL)=436.197 | | E(IMPR)=111.317 E(VDW )=14.730 E(CDIH)=28.951 E(NOE )=17.762 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1739.733 E(kin)=831.707 temperature=1037.259 | | Etotal =908.026 grad(E)=103.737 E(BOND)=288.049 E(ANGL)=460.770 | | E(IMPR)=92.996 E(VDW )=15.611 E(CDIH)=28.221 E(NOE )=22.379 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1739.924 E(kin)=813.710 temperature=1014.814 | | Etotal =926.214 grad(E)=100.428 E(BOND)=282.045 E(ANGL)=447.913 | | E(IMPR)=123.652 E(VDW )=16.349 E(CDIH)=32.030 E(NOE )=24.227 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1720.158 E(kin)=859.208 temperature=1071.557 | | Etotal =860.950 grad(E)=95.277 E(BOND)=275.265 E(ANGL)=405.514 | | E(IMPR)=111.836 E(VDW )=17.504 E(CDIH)=28.708 E(NOE )=22.122 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1734.034 E(kin)=858.015 temperature=1070.069 | | Etotal =876.019 grad(E)=97.946 E(BOND)=254.030 E(ANGL)=460.942 | | E(IMPR)=92.734 E(VDW )=17.768 E(CDIH)=28.068 E(NOE )=22.478 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1711.781 E(kin)=765.402 temperature=954.567 | | Etotal =946.379 grad(E)=106.595 E(BOND)=304.536 E(ANGL)=463.077 | | E(IMPR)=112.495 E(VDW )=17.696 E(CDIH)=28.475 E(NOE )=20.100 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1717.916 E(kin)=787.928 temperature=982.661 | | Etotal =929.988 grad(E)=104.447 E(BOND)=306.858 E(ANGL)=449.477 | | E(IMPR)=106.313 E(VDW )=17.863 E(CDIH)=25.147 E(NOE )=24.330 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1726.780 E(kin)=845.234 temperature=1054.129 | | Etotal =881.546 grad(E)=100.755 E(BOND)=304.895 E(ANGL)=407.089 | | E(IMPR)=106.345 E(VDW )=19.372 E(CDIH)=28.937 E(NOE )=14.908 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1737.932 E(kin)=791.616 temperature=987.259 | | Etotal =946.316 grad(E)=104.042 E(BOND)=291.108 E(ANGL)=465.373 | | E(IMPR)=115.471 E(VDW )=20.727 E(CDIH)=25.511 E(NOE )=28.127 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1722.025 E(kin)=815.569 temperature=1017.132 | | Etotal =906.457 grad(E)=98.573 E(BOND)=290.420 E(ANGL)=416.713 | | E(IMPR)=121.821 E(VDW )=21.768 E(CDIH)=33.823 E(NOE )=21.911 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1728.191 E(kin)=784.990 temperature=978.996 | | Etotal =943.201 grad(E)=104.837 E(BOND)=294.360 E(ANGL)=470.481 | | E(IMPR)=109.627 E(VDW )=19.502 E(CDIH)=30.916 E(NOE )=18.315 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1707.103 E(kin)=799.890 temperature=997.579 | | Etotal =907.212 grad(E)=101.162 E(BOND)=262.660 E(ANGL)=452.533 | | E(IMPR)=125.030 E(VDW )=19.500 E(CDIH)=26.673 E(NOE )=20.815 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1710.346 E(kin)=814.721 temperature=1016.075 | | Etotal =895.625 grad(E)=104.145 E(BOND)=323.388 E(ANGL)=388.735 | | E(IMPR)=116.275 E(VDW )=17.348 E(CDIH)=24.185 E(NOE )=25.694 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1734.567 E(kin)=792.183 temperature=987.967 | | Etotal =942.384 grad(E)=107.475 E(BOND)=299.555 E(ANGL)=440.874 | | E(IMPR)=134.927 E(VDW )=18.111 E(CDIH)=27.430 E(NOE )=21.487 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1726.244 E(kin)=793.914 temperature=990.125 | | Etotal =932.331 grad(E)=106.772 E(BOND)=305.600 E(ANGL)=406.702 | | E(IMPR)=149.959 E(VDW )=16.971 E(CDIH)=26.076 E(NOE )=27.022 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1705.506 E(kin)=855.025 temperature=1066.340 | | Etotal =850.482 grad(E)=100.160 E(BOND)=302.207 E(ANGL)=377.848 | | E(IMPR)=105.667 E(VDW )=16.836 E(CDIH)=28.674 E(NOE )=19.250 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1717.128 E(kin)=775.755 temperature=967.478 | | Etotal =941.373 grad(E)=103.536 E(BOND)=320.323 E(ANGL)=424.959 | | E(IMPR)=123.307 E(VDW )=15.608 E(CDIH)=28.478 E(NOE )=28.697 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1712.924 E(kin)=765.606 temperature=954.822 | | Etotal =947.318 grad(E)=106.110 E(BOND)=322.191 E(ANGL)=454.878 | | E(IMPR)=115.586 E(VDW )=13.511 E(CDIH)=22.208 E(NOE )=18.943 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1702.063 E(kin)=838.816 temperature=1046.125 | | Etotal =863.246 grad(E)=97.230 E(BOND)=277.781 E(ANGL)=410.714 | | E(IMPR)=118.996 E(VDW )=13.590 E(CDIH)=25.951 E(NOE )=16.215 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1707.656 E(kin)=820.178 temperature=1022.880 | | Etotal =887.478 grad(E)=99.756 E(BOND)=293.402 E(ANGL)=421.779 | | E(IMPR)=111.361 E(VDW )=14.889 E(CDIH)=33.700 E(NOE )=12.348 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1722.845 E(kin)=812.559 temperature=1013.378 | | Etotal =910.286 grad(E)=102.481 E(BOND)=352.928 E(ANGL)=384.593 | | E(IMPR)=104.866 E(VDW )=16.120 E(CDIH)=30.943 E(NOE )=20.835 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1720.911 E(kin)=816.382 temperature=1018.146 | | Etotal =904.529 grad(E)=101.314 E(BOND)=296.985 E(ANGL)=447.537 | | E(IMPR)=95.702 E(VDW )=16.397 E(CDIH)=34.200 E(NOE )=13.708 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1719.083 E(kin)=796.228 temperature=993.012 | | Etotal =922.855 grad(E)=103.519 E(BOND)=322.172 E(ANGL)=437.663 | | E(IMPR)=107.123 E(VDW )=15.987 E(CDIH)=28.742 E(NOE )=11.169 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1713.612 E(kin)=801.733 temperature=999.877 | | Etotal =911.879 grad(E)=103.012 E(BOND)=316.180 E(ANGL)=400.785 | | E(IMPR)=129.558 E(VDW )=16.812 E(CDIH)=27.608 E(NOE )=20.936 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1704.528 E(kin)=794.695 temperature=991.100 | | Etotal =909.833 grad(E)=100.872 E(BOND)=281.502 E(ANGL)=442.761 | | E(IMPR)=119.815 E(VDW )=17.660 E(CDIH)=31.649 E(NOE )=16.445 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1720.015 E(kin)=807.258 temperature=1006.767 | | Etotal =912.757 grad(E)=101.469 E(BOND)=315.449 E(ANGL)=419.240 | | E(IMPR)=109.876 E(VDW )=16.317 E(CDIH)=33.399 E(NOE )=18.475 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1699.390 E(kin)=814.947 temperature=1016.356 | | Etotal =884.443 grad(E)=100.149 E(BOND)=292.576 E(ANGL)=419.786 | | E(IMPR)=103.945 E(VDW )=15.683 E(CDIH)=30.659 E(NOE )=21.795 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1722.227 E(kin)=787.608 temperature=982.261 | | Etotal =934.619 grad(E)=103.329 E(BOND)=345.882 E(ANGL)=415.741 | | E(IMPR)=110.627 E(VDW )=16.541 E(CDIH)=30.206 E(NOE )=15.622 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1712.072 E(kin)=795.825 temperature=992.509 | | Etotal =916.247 grad(E)=102.332 E(BOND)=302.691 E(ANGL)=452.551 | | E(IMPR)=97.210 E(VDW )=16.260 E(CDIH)=31.152 E(NOE )=16.384 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1716.342 E(kin)=775.910 temperature=967.672 | | Etotal =940.432 grad(E)=102.479 E(BOND)=340.422 E(ANGL)=422.929 | | E(IMPR)=106.786 E(VDW )=16.918 E(CDIH)=37.445 E(NOE )=15.931 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1719.140 E(kin)=786.383 temperature=980.733 | | Etotal =932.757 grad(E)=101.029 E(BOND)=323.442 E(ANGL)=411.518 | | E(IMPR)=122.472 E(VDW )=16.701 E(CDIH)=30.130 E(NOE )=28.493 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1730.384 E(kin)=802.410 temperature=1000.721 | | Etotal =927.974 grad(E)=101.076 E(BOND)=315.309 E(ANGL)=432.128 | | E(IMPR)=118.146 E(VDW )=15.152 E(CDIH)=32.040 E(NOE )=15.198 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1732.310 E(kin)=797.261 temperature=994.300 | | Etotal =935.048 grad(E)=103.009 E(BOND)=339.181 E(ANGL)=419.390 | | E(IMPR)=109.749 E(VDW )=14.162 E(CDIH)=33.528 E(NOE )=19.040 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1732.025 E(kin)=847.462 temperature=1056.907 | | Etotal =884.563 grad(E)=99.565 E(BOND)=298.474 E(ANGL)=424.704 | | E(IMPR)=97.030 E(VDW )=14.753 E(CDIH)=37.600 E(NOE )=12.002 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1708.453 E(kin)=805.958 temperature=1005.146 | | Etotal =902.495 grad(E)=99.332 E(BOND)=308.205 E(ANGL)=408.058 | | E(IMPR)=120.875 E(VDW )=15.316 E(CDIH)=35.580 E(NOE )=14.461 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1716.852 E(kin)=806.065 temperature=1005.280 | | Etotal =910.787 grad(E)=99.386 E(BOND)=324.694 E(ANGL)=414.546 | | E(IMPR)=110.822 E(VDW )=14.122 E(CDIH)=33.669 E(NOE )=12.935 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1726.798 E(kin)=777.708 temperature=969.914 | | Etotal =949.091 grad(E)=103.607 E(BOND)=320.687 E(ANGL)=432.913 | | E(IMPR)=129.712 E(VDW )=14.599 E(CDIH)=38.526 E(NOE )=12.654 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1697.280 E(kin)=803.017 temperature=1001.479 | | Etotal =894.263 grad(E)=98.262 E(BOND)=291.634 E(ANGL)=436.195 | | E(IMPR)=104.175 E(VDW )=14.043 E(CDIH)=32.792 E(NOE )=15.423 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1706.310 E(kin)=795.043 temperature=991.533 | | Etotal =911.268 grad(E)=99.387 E(BOND)=288.110 E(ANGL)=432.087 | | E(IMPR)=118.403 E(VDW )=15.061 E(CDIH)=37.725 E(NOE )=19.882 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1714.790 E(kin)=795.856 temperature=992.548 | | Etotal =918.934 grad(E)=103.594 E(BOND)=312.836 E(ANGL)=400.515 | | E(IMPR)=126.572 E(VDW )=15.417 E(CDIH)=42.593 E(NOE )=21.002 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1718.928 E(kin)=788.440 temperature=983.299 | | Etotal =930.487 grad(E)=103.676 E(BOND)=305.290 E(ANGL)=433.235 | | E(IMPR)=118.998 E(VDW )=16.074 E(CDIH)=30.112 E(NOE )=26.778 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1729.354 E(kin)=815.664 temperature=1017.251 | | Etotal =913.690 grad(E)=100.885 E(BOND)=293.368 E(ANGL)=446.691 | | E(IMPR)=107.826 E(VDW )=15.129 E(CDIH)=32.155 E(NOE )=18.522 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1721.958 E(kin)=807.600 temperature=1007.194 | | Etotal =914.358 grad(E)=99.979 E(BOND)=310.651 E(ANGL)=437.091 | | E(IMPR)=96.793 E(VDW )=16.377 E(CDIH)=33.501 E(NOE )=19.946 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1749.597 E(kin)=785.838 temperature=980.053 | | Etotal =963.759 grad(E)=107.811 E(BOND)=307.135 E(ANGL)=452.350 | | E(IMPR)=129.985 E(VDW )=16.573 E(CDIH)=36.023 E(NOE )=21.693 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1738.538 E(kin)=840.930 temperature=1048.761 | | Etotal =897.608 grad(E)=99.918 E(BOND)=304.169 E(ANGL)=421.829 | | E(IMPR)=97.345 E(VDW )=17.254 E(CDIH)=35.115 E(NOE )=21.896 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1733.569 E(kin)=797.618 temperature=994.745 | | Etotal =935.951 grad(E)=101.147 E(BOND)=288.651 E(ANGL)=445.273 | | E(IMPR)=124.900 E(VDW )=16.784 E(CDIH)=37.628 E(NOE )=22.715 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1730.018 E(kin)=832.858 temperature=1038.694 | | Etotal =897.161 grad(E)=99.834 E(BOND)=301.347 E(ANGL)=406.953 | | E(IMPR)=111.073 E(VDW )=16.309 E(CDIH)=30.364 E(NOE )=31.114 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1721.099 E(kin)=779.251 temperature=971.839 | | Etotal =941.848 grad(E)=106.258 E(BOND)=289.323 E(ANGL)=465.641 | | E(IMPR)=119.916 E(VDW )=15.894 E(CDIH)=32.306 E(NOE )=18.768 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1712.210 E(kin)=754.943 temperature=941.524 | | Etotal =957.266 grad(E)=103.624 E(BOND)=336.837 E(ANGL)=421.260 | | E(IMPR)=120.730 E(VDW )=17.843 E(CDIH)=38.872 E(NOE )=21.724 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1712.222 E(kin)=769.734 temperature=959.970 | | Etotal =942.487 grad(E)=102.215 E(BOND)=297.015 E(ANGL)=461.245 | | E(IMPR)=104.254 E(VDW )=16.802 E(CDIH)=42.973 E(NOE )=20.199 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1728.529 E(kin)=860.895 temperature=1073.660 | | Etotal =867.634 grad(E)=96.431 E(BOND)=283.125 E(ANGL)=419.208 | | E(IMPR)=89.818 E(VDW )=15.846 E(CDIH)=37.356 E(NOE )=22.281 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1724.940 E(kin)=769.758 temperature=960.000 | | Etotal =955.181 grad(E)=105.464 E(BOND)=306.772 E(ANGL)=460.444 | | E(IMPR)=121.788 E(VDW )=15.195 E(CDIH)=32.105 E(NOE )=18.878 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1736.596 E(kin)=770.815 temperature=961.318 | | Etotal =965.781 grad(E)=102.168 E(BOND)=307.575 E(ANGL)=482.038 | | E(IMPR)=107.447 E(VDW )=14.506 E(CDIH)=34.439 E(NOE )=19.775 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1722.621 E(kin)=828.745 temperature=1033.565 | | Etotal =893.876 grad(E)=99.810 E(BOND)=311.592 E(ANGL)=401.770 | | E(IMPR)=112.245 E(VDW )=13.576 E(CDIH)=37.267 E(NOE )=17.426 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1719.933 E(kin)=833.150 temperature=1039.058 | | Etotal =886.783 grad(E)=101.213 E(BOND)=286.468 E(ANGL)=403.905 | | E(IMPR)=124.428 E(VDW )=13.263 E(CDIH)=42.776 E(NOE )=15.943 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1738.512 E(kin)=829.304 temperature=1034.262 | | Etotal =909.208 grad(E)=101.936 E(BOND)=320.342 E(ANGL)=398.634 | | E(IMPR)=110.271 E(VDW )=12.683 E(CDIH)=44.829 E(NOE )=22.451 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1740.012 E(kin)=780.984 temperature=974.001 | | Etotal =959.027 grad(E)=104.200 E(BOND)=298.363 E(ANGL)=475.448 | | E(IMPR)=114.106 E(VDW )=12.424 E(CDIH)=39.454 E(NOE )=19.231 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1717.698 E(kin)=754.479 temperature=940.944 | | Etotal =963.219 grad(E)=105.249 E(BOND)=371.692 E(ANGL)=401.379 | | E(IMPR)=116.484 E(VDW )=14.091 E(CDIH)=30.402 E(NOE )=29.170 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1703.326 E(kin)=811.305 temperature=1011.815 | | Etotal =892.020 grad(E)=103.822 E(BOND)=258.072 E(ANGL)=466.294 | | E(IMPR)=104.668 E(VDW )=14.306 E(CDIH)=29.776 E(NOE )=18.904 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1704.326 E(kin)=776.289 temperature=968.145 | | Etotal =928.036 grad(E)=103.870 E(BOND)=292.031 E(ANGL)=446.747 | | E(IMPR)=126.221 E(VDW )=14.141 E(CDIH)=27.327 E(NOE )=21.569 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1698.227 E(kin)=777.417 temperature=969.552 | | Etotal =920.810 grad(E)=102.852 E(BOND)=324.000 E(ANGL)=435.003 | | E(IMPR)=99.997 E(VDW )=14.676 E(CDIH)=25.371 E(NOE )=21.762 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1732.600 E(kin)=805.487 temperature=1004.559 | | Etotal =927.113 grad(E)=104.690 E(BOND)=288.620 E(ANGL)=449.402 | | E(IMPR)=113.482 E(VDW )=16.601 E(CDIH)=37.485 E(NOE )=21.523 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1724.445 E(kin)=808.767 temperature=1008.650 | | Etotal =915.678 grad(E)=102.565 E(BOND)=321.862 E(ANGL)=394.076 | | E(IMPR)=123.179 E(VDW )=15.340 E(CDIH)=33.528 E(NOE )=27.693 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1703.850 E(kin)=763.973 temperature=952.785 | | Etotal =939.877 grad(E)=105.981 E(BOND)=312.250 E(ANGL)=453.205 | | E(IMPR)=110.030 E(VDW )=15.050 E(CDIH)=25.366 E(NOE )=23.977 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1697.101 E(kin)=839.504 temperature=1046.983 | | Etotal =857.597 grad(E)=98.736 E(BOND)=284.765 E(ANGL)=420.472 | | E(IMPR)=95.421 E(VDW )=15.342 E(CDIH)=26.063 E(NOE )=15.535 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1687.642 E(kin)=843.256 temperature=1051.663 | | Etotal =844.385 grad(E)=99.140 E(BOND)=274.542 E(ANGL)=407.674 | | E(IMPR)=94.085 E(VDW )=16.974 E(CDIH)=28.862 E(NOE )=22.247 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1710.250 E(kin)=810.516 temperature=1010.830 | | Etotal =899.734 grad(E)=101.200 E(BOND)=271.940 E(ANGL)=420.320 | | E(IMPR)=134.531 E(VDW )=16.964 E(CDIH)=27.326 E(NOE )=28.653 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1723.033 E(kin)=847.406 temperature=1056.839 | | Etotal =875.626 grad(E)=99.713 E(BOND)=296.721 E(ANGL)=398.975 | | E(IMPR)=100.516 E(VDW )=17.579 E(CDIH)=27.057 E(NOE )=34.778 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1743.884 E(kin)=735.577 temperature=917.371 | | Etotal =1008.307 grad(E)=107.592 E(BOND)=329.855 E(ANGL)=490.675 | | E(IMPR)=113.334 E(VDW )=16.489 E(CDIH)=28.127 E(NOE )=29.827 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1728.574 E(kin)=772.984 temperature=964.022 | | Etotal =955.590 grad(E)=108.802 E(BOND)=309.133 E(ANGL)=465.723 | | E(IMPR)=111.952 E(VDW )=16.441 E(CDIH)=30.627 E(NOE )=21.715 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1707.696 E(kin)=811.134 temperature=1011.601 | | Etotal =896.563 grad(E)=100.692 E(BOND)=281.142 E(ANGL)=434.925 | | E(IMPR)=105.433 E(VDW )=15.141 E(CDIH)=40.034 E(NOE )=19.889 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1699.289 E(kin)=833.043 temperature=1038.925 | | Etotal =866.246 grad(E)=98.865 E(BOND)=291.624 E(ANGL)=401.622 | | E(IMPR)=104.723 E(VDW )=15.869 E(CDIH)=32.490 E(NOE )=19.917 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1734.705 E(kin)=817.790 temperature=1019.903 | | Etotal =916.914 grad(E)=105.217 E(BOND)=300.913 E(ANGL)=442.129 | | E(IMPR)=98.702 E(VDW )=15.619 E(CDIH)=37.464 E(NOE )=22.087 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1706.960 E(kin)=796.962 temperature=993.926 | | Etotal =909.998 grad(E)=103.097 E(BOND)=278.836 E(ANGL)=449.216 | | E(IMPR)=115.578 E(VDW )=15.976 E(CDIH)=35.452 E(NOE )=14.941 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1719.834 E(kin)=777.517 temperature=969.677 | | Etotal =942.317 grad(E)=104.646 E(BOND)=318.593 E(ANGL)=445.865 | | E(IMPR)=101.714 E(VDW )=16.242 E(CDIH)=33.083 E(NOE )=26.821 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1736.899 E(kin)=841.884 temperature=1049.951 | | Etotal =895.015 grad(E)=99.937 E(BOND)=310.717 E(ANGL)=407.632 | | E(IMPR)=104.653 E(VDW )=17.890 E(CDIH)=34.435 E(NOE )=19.688 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1723.338 E(kin)=813.796 temperature=1014.921 | | Etotal =909.542 grad(E)=100.323 E(BOND)=328.716 E(ANGL)=398.928 | | E(IMPR)=104.735 E(VDW )=18.014 E(CDIH)=33.520 E(NOE )=25.628 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1728.505 E(kin)=773.165 temperature=964.248 | | Etotal =955.340 grad(E)=106.411 E(BOND)=315.613 E(ANGL)=455.587 | | E(IMPR)=107.372 E(VDW )=18.014 E(CDIH)=35.899 E(NOE )=22.856 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1724.071 E(kin)=816.535 temperature=1018.338 | | Etotal =907.536 grad(E)=101.073 E(BOND)=294.718 E(ANGL)=408.501 | | E(IMPR)=126.988 E(VDW )=18.521 E(CDIH)=35.111 E(NOE )=23.696 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1722.159 E(kin)=846.676 temperature=1055.927 | | Etotal =875.483 grad(E)=100.360 E(BOND)=300.082 E(ANGL)=385.555 | | E(IMPR)=119.472 E(VDW )=16.075 E(CDIH)=38.376 E(NOE )=15.923 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1726.591 E(kin)=797.222 temperature=994.252 | | Etotal =929.369 grad(E)=104.955 E(BOND)=303.919 E(ANGL)=424.705 | | E(IMPR)=123.578 E(VDW )=16.567 E(CDIH)=42.201 E(NOE )=18.398 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1724.731 E(kin)=791.363 temperature=986.945 | | Etotal =933.368 grad(E)=104.666 E(BOND)=299.919 E(ANGL)=442.146 | | E(IMPR)=123.372 E(VDW )=14.821 E(CDIH)=41.654 E(NOE )=11.456 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1744.518 E(kin)=811.490 temperature=1012.046 | | Etotal =933.028 grad(E)=106.892 E(BOND)=294.088 E(ANGL)=436.526 | | E(IMPR)=123.164 E(VDW )=15.513 E(CDIH)=44.240 E(NOE )=19.496 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1729.587 E(kin)=812.372 temperature=1013.145 | | Etotal =917.215 grad(E)=99.602 E(BOND)=336.054 E(ANGL)=408.828 | | E(IMPR)=89.928 E(VDW )=17.589 E(CDIH)=45.274 E(NOE )=19.544 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1739.698 E(kin)=837.536 temperature=1044.528 | | Etotal =902.162 grad(E)=102.541 E(BOND)=295.842 E(ANGL)=432.507 | | E(IMPR)=97.414 E(VDW )=20.338 E(CDIH)=44.175 E(NOE )=11.887 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1724.431 E(kin)=812.348 temperature=1013.115 | | Etotal =912.083 grad(E)=101.444 E(BOND)=307.303 E(ANGL)=421.812 | | E(IMPR)=102.502 E(VDW )=20.052 E(CDIH)=44.059 E(NOE )=16.355 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1725.122 E(kin)=814.616 temperature=1015.944 | | Etotal =910.507 grad(E)=103.125 E(BOND)=275.309 E(ANGL)=461.362 | | E(IMPR)=105.808 E(VDW )=19.224 E(CDIH)=35.782 E(NOE )=13.021 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1723.176 E(kin)=779.547 temperature=972.208 | | Etotal =943.630 grad(E)=105.649 E(BOND)=301.334 E(ANGL)=440.809 | | E(IMPR)=122.145 E(VDW )=17.889 E(CDIH)=32.406 E(NOE )=29.047 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1756.755 E(kin)=794.645 temperature=991.038 | | Etotal =962.110 grad(E)=105.613 E(BOND)=285.383 E(ANGL)=451.521 | | E(IMPR)=139.887 E(VDW )=17.336 E(CDIH)=34.623 E(NOE )=33.360 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1733.380 E(kin)=809.909 temperature=1010.074 | | Etotal =923.471 grad(E)=101.588 E(BOND)=272.214 E(ANGL)=459.275 | | E(IMPR)=120.648 E(VDW )=15.729 E(CDIH)=34.775 E(NOE )=20.829 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1724.620 E(kin)=798.472 temperature=995.810 | | Etotal =926.148 grad(E)=105.370 E(BOND)=286.451 E(ANGL)=430.489 | | E(IMPR)=135.432 E(VDW )=16.175 E(CDIH)=37.369 E(NOE )=20.232 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1742.481 E(kin)=816.509 temperature=1018.305 | | Etotal =925.972 grad(E)=106.171 E(BOND)=292.493 E(ANGL)=436.423 | | E(IMPR)=113.568 E(VDW )=16.496 E(CDIH)=44.321 E(NOE )=22.671 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1729.462 E(kin)=827.715 temperature=1032.280 | | Etotal =901.747 grad(E)=106.295 E(BOND)=274.071 E(ANGL)=448.719 | | E(IMPR)=110.035 E(VDW )=14.845 E(CDIH)=34.091 E(NOE )=19.985 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1725.114 E(kin)=797.074 temperature=994.067 | | Etotal =928.040 grad(E)=105.912 E(BOND)=272.289 E(ANGL)=464.323 | | E(IMPR)=125.489 E(VDW )=14.379 E(CDIH)=28.250 E(NOE )=23.309 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1717.751 E(kin)=817.155 temperature=1019.111 | | Etotal =900.596 grad(E)=104.639 E(BOND)=273.168 E(ANGL)=436.964 | | E(IMPR)=119.475 E(VDW )=14.042 E(CDIH)=28.873 E(NOE )=28.073 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1725.980 E(kin)=799.907 temperature=997.600 | | Etotal =926.073 grad(E)=103.526 E(BOND)=256.331 E(ANGL)=477.679 | | E(IMPR)=122.498 E(VDW )=14.091 E(CDIH)=36.848 E(NOE )=18.627 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1740.894 E(kin)=799.434 temperature=997.010 | | Etotal =941.459 grad(E)=107.371 E(BOND)=302.061 E(ANGL)=451.791 | | E(IMPR)=119.412 E(VDW )=14.105 E(CDIH)=38.635 E(NOE )=15.456 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1722.305 E(kin)=829.587 temperature=1034.615 | | Etotal =892.718 grad(E)=103.387 E(BOND)=267.746 E(ANGL)=465.111 | | E(IMPR)=91.020 E(VDW )=13.801 E(CDIH)=31.848 E(NOE )=23.192 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1732.761 E(kin)=736.213 temperature=918.164 | | Etotal =996.548 grad(E)=110.322 E(BOND)=344.875 E(ANGL)=471.144 | | E(IMPR)=118.165 E(VDW )=14.662 E(CDIH)=31.611 E(NOE )=16.091 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3003.949 E(kin)=762.946 temperature=951.504 | | Etotal =2241.003 grad(E)=122.818 E(BOND)=324.442 E(ANGL)=487.291 | | E(IMPR)=112.243 E(VDW )=9.661 E(CDIH)=1290.100 E(NOE )=17.267 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1507.419 E(kin)=763.726 temperature=952.477 | | Etotal =743.693 grad(E)=74.736 E(BOND)=202.747 E(ANGL)=325.976 | | E(IMPR)=85.217 E(VDW )=16.191 E(CDIH)=47.510 E(NOE )=66.052 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00261 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1513.039 E(kin)=763.726 temperature=952.477 | | Etotal =749.313 grad(E)=74.738 E(BOND)=202.747 E(ANGL)=325.976 | | E(IMPR)=85.217 E(VDW )=21.811 E(CDIH)=47.510 E(NOE )=66.052 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1469.270 E(kin)=709.606 temperature=884.981 | | Etotal =759.664 grad(E)=74.655 E(BOND)=194.561 E(ANGL)=342.240 | | E(IMPR)=102.965 E(VDW )=28.379 E(CDIH)=18.418 E(NOE )=73.101 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983312 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1479.445 E(kin)=709.606 temperature=884.981 | | Etotal =769.840 grad(E)=74.660 E(BOND)=194.561 E(ANGL)=342.240 | | E(IMPR)=102.965 E(VDW )=38.554 E(CDIH)=18.418 E(NOE )=73.101 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1335.496 E(kin)=679.196 temperature=847.056 | | Etotal =656.299 grad(E)=71.738 E(BOND)=185.027 E(ANGL)=308.134 | | E(IMPR)=60.117 E(VDW )=13.059 E(CDIH)=11.561 E(NOE )=78.402 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996536 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1339.628 E(kin)=679.196 temperature=847.056 | | Etotal =660.432 grad(E)=71.743 E(BOND)=185.027 E(ANGL)=308.134 | | E(IMPR)=60.117 E(VDW )=17.192 E(CDIH)=11.561 E(NOE )=78.402 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1356.987 E(kin)=594.626 temperature=741.585 | | Etotal =762.361 grad(E)=73.489 E(BOND)=223.105 E(ANGL)=329.713 | | E(IMPR)=66.267 E(VDW )=20.013 E(CDIH)=32.594 E(NOE )=90.668 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.926981 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1363.628 E(kin)=594.626 temperature=741.585 | | Etotal =769.001 grad(E)=73.491 E(BOND)=223.105 E(ANGL)=329.713 | | E(IMPR)=66.267 E(VDW )=26.654 E(CDIH)=32.594 E(NOE )=90.668 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1217.699 E(kin)=627.098 temperature=782.082 | | Etotal =590.601 grad(E)=68.316 E(BOND)=156.467 E(ANGL)=266.158 | | E(IMPR)=72.438 E(VDW )=21.635 E(CDIH)=39.547 E(NOE )=34.355 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04278 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1224.342 E(kin)=627.098 temperature=782.082 | | Etotal =597.244 grad(E)=68.318 E(BOND)=156.467 E(ANGL)=266.158 | | E(IMPR)=72.438 E(VDW )=28.278 E(CDIH)=39.547 E(NOE )=34.355 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1210.457 E(kin)=578.527 temperature=721.506 | | Etotal =631.931 grad(E)=70.791 E(BOND)=185.781 E(ANGL)=270.498 | | E(IMPR)=53.892 E(VDW )=40.592 E(CDIH)=29.035 E(NOE )=52.133 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03072 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1223.988 E(kin)=578.527 temperature=721.506 | | Etotal =645.462 grad(E)=70.786 E(BOND)=185.781 E(ANGL)=270.498 | | E(IMPR)=53.892 E(VDW )=54.123 E(CDIH)=29.035 E(NOE )=52.133 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1135.548 E(kin)=504.787 temperature=629.542 | | Etotal =630.762 grad(E)=73.120 E(BOND)=171.325 E(ANGL)=275.108 | | E(IMPR)=62.533 E(VDW )=41.522 E(CDIH)=35.091 E(NOE )=45.182 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968526 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1148.527 E(kin)=504.787 temperature=629.542 | | Etotal =643.740 grad(E)=73.130 E(BOND)=171.325 E(ANGL)=275.108 | | E(IMPR)=62.533 E(VDW )=54.501 E(CDIH)=35.091 E(NOE )=45.182 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1051.265 E(kin)=481.136 temperature=600.046 | | Etotal =570.129 grad(E)=67.745 E(BOND)=159.975 E(ANGL)=235.745 | | E(IMPR)=61.370 E(VDW )=41.834 E(CDIH)=11.314 E(NOE )=59.892 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00008 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1063.751 E(kin)=481.136 temperature=600.046 | | Etotal =582.615 grad(E)=67.763 E(BOND)=159.975 E(ANGL)=235.745 | | E(IMPR)=61.370 E(VDW )=54.319 E(CDIH)=11.314 E(NOE )=59.892 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=989.616 E(kin)=431.443 temperature=538.072 | | Etotal =558.173 grad(E)=69.037 E(BOND)=142.440 E(ANGL)=237.730 | | E(IMPR)=53.997 E(VDW )=41.579 E(CDIH)=43.779 E(NOE )=38.648 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978312 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1000.821 E(kin)=431.443 temperature=538.072 | | Etotal =569.378 grad(E)=69.052 E(BOND)=142.440 E(ANGL)=237.730 | | E(IMPR)=53.997 E(VDW )=52.784 E(CDIH)=43.779 E(NOE )=38.648 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=872.373 E(kin)=411.709 temperature=513.461 | | Etotal =460.663 grad(E)=60.675 E(BOND)=120.708 E(ANGL)=193.976 | | E(IMPR)=51.562 E(VDW )=28.368 E(CDIH)=15.961 E(NOE )=50.088 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02692 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=878.934 E(kin)=411.709 temperature=513.461 | | Etotal =467.225 grad(E)=60.671 E(BOND)=120.708 E(ANGL)=193.976 | | E(IMPR)=51.562 E(VDW )=34.929 E(CDIH)=15.961 E(NOE )=50.088 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=830.023 E(kin)=352.662 temperature=439.821 | | Etotal =477.361 grad(E)=60.671 E(BOND)=119.531 E(ANGL)=208.941 | | E(IMPR)=43.323 E(VDW )=26.550 E(CDIH)=15.811 E(NOE )=63.205 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977379 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=834.985 E(kin)=352.662 temperature=439.821 | | Etotal =482.323 grad(E)=60.663 E(BOND)=119.531 E(ANGL)=208.941 | | E(IMPR)=43.323 E(VDW )=31.512 E(CDIH)=15.811 E(NOE )=63.205 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=749.541 E(kin)=336.169 temperature=419.251 | | Etotal =413.372 grad(E)=56.790 E(BOND)=116.857 E(ANGL)=159.559 | | E(IMPR)=34.912 E(VDW )=28.046 E(CDIH)=30.253 E(NOE )=43.746 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04813 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=754.412 E(kin)=336.169 temperature=419.251 | | Etotal =418.243 grad(E)=56.800 E(BOND)=116.857 E(ANGL)=159.559 | | E(IMPR)=34.912 E(VDW )=32.917 E(CDIH)=30.253 E(NOE )=43.746 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=671.425 E(kin)=272.537 temperature=339.893 | | Etotal =398.888 grad(E)=58.666 E(BOND)=90.624 E(ANGL)=167.669 | | E(IMPR)=33.349 E(VDW )=25.900 E(CDIH)=24.599 E(NOE )=56.747 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971123 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=674.804 E(kin)=272.537 temperature=339.893 | | Etotal =402.268 grad(E)=58.683 E(BOND)=90.624 E(ANGL)=167.669 | | E(IMPR)=33.349 E(VDW )=29.279 E(CDIH)=24.599 E(NOE )=56.747 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=586.633 E(kin)=244.437 temperature=304.848 | | Etotal =342.196 grad(E)=51.686 E(BOND)=79.827 E(ANGL)=126.355 | | E(IMPR)=37.679 E(VDW )=19.935 E(CDIH)=16.840 E(NOE )=61.562 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01616 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=587.363 E(kin)=244.437 temperature=304.848 | | Etotal =342.926 grad(E)=51.686 E(BOND)=79.827 E(ANGL)=126.355 | | E(IMPR)=37.679 E(VDW )=20.664 E(CDIH)=16.840 E(NOE )=61.562 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=508.477 E(kin)=192.895 temperature=240.568 | | Etotal =315.582 grad(E)=49.926 E(BOND)=75.383 E(ANGL)=126.330 | | E(IMPR)=28.721 E(VDW )=16.239 E(CDIH)=12.079 E(NOE )=56.830 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962272 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=509.750 E(kin)=192.895 temperature=240.568 | | Etotal =316.855 grad(E)=49.957 E(BOND)=75.383 E(ANGL)=126.330 | | E(IMPR)=28.721 E(VDW )=17.512 E(CDIH)=12.079 E(NOE )=56.830 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=426.064 E(kin)=172.928 temperature=215.666 | | Etotal =253.136 grad(E)=41.890 E(BOND)=52.778 E(ANGL)=94.110 | | E(IMPR)=23.926 E(VDW )=11.733 E(CDIH)=10.733 E(NOE )=59.857 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07833 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=424.713 E(kin)=172.928 temperature=215.666 | | Etotal =251.786 grad(E)=41.904 E(BOND)=52.778 E(ANGL)=94.110 | | E(IMPR)=23.926 E(VDW )=10.383 E(CDIH)=10.733 E(NOE )=59.857 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=337.639 E(kin)=121.196 temperature=151.149 | | Etotal =216.443 grad(E)=38.219 E(BOND)=46.138 E(ANGL)=74.554 | | E(IMPR)=17.820 E(VDW )=8.499 E(CDIH)=10.698 E(NOE )=58.734 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00766 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=337.350 E(kin)=121.196 temperature=151.149 | | Etotal =216.154 grad(E)=38.220 E(BOND)=46.138 E(ANGL)=74.554 | | E(IMPR)=17.820 E(VDW )=8.209 E(CDIH)=10.698 E(NOE )=58.734 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.193 E(kin)=82.943 temperature=103.442 | | Etotal =180.250 grad(E)=31.216 E(BOND)=30.400 E(ANGL)=58.005 | | E(IMPR)=15.786 E(VDW )=4.241 E(CDIH)=13.242 E(NOE )=58.576 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03442 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =127.667 grad(E)=3.356 E(BOND)=5.901 E(ANGL)=21.509 | | E(IMPR)=4.368 E(VDW )=24.474 E(CDIH)=11.808 E(NOE )=59.606 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =122.489 grad(E)=2.117 E(BOND)=5.087 E(ANGL)=20.238 | | E(IMPR)=3.627 E(VDW )=22.129 E(CDIH)=10.734 E(NOE )=60.675 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =119.975 grad(E)=1.579 E(BOND)=4.508 E(ANGL)=19.215 | | E(IMPR)=3.395 E(VDW )=20.524 E(CDIH)=10.060 E(NOE )=62.272 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =118.001 grad(E)=1.438 E(BOND)=4.140 E(ANGL)=18.633 | | E(IMPR)=3.166 E(VDW )=18.689 E(CDIH)=10.416 E(NOE )=62.958 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =116.750 grad(E)=1.301 E(BOND)=4.048 E(ANGL)=18.619 | | E(IMPR)=3.110 E(VDW )=17.519 E(CDIH)=10.571 E(NOE )=62.884 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =115.095 grad(E)=1.204 E(BOND)=4.005 E(ANGL)=18.315 | | E(IMPR)=2.984 E(VDW )=16.453 E(CDIH)=10.037 E(NOE )=63.301 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =114.102 grad(E)=0.900 E(BOND)=3.873 E(ANGL)=18.469 | | E(IMPR)=3.049 E(VDW )=15.726 E(CDIH)=10.089 E(NOE )=62.897 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =113.355 grad(E)=0.639 E(BOND)=4.027 E(ANGL)=18.652 | | E(IMPR)=3.132 E(VDW )=15.683 E(CDIH)=10.287 E(NOE )=61.575 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =112.681 grad(E)=0.901 E(BOND)=3.887 E(ANGL)=18.631 | | E(IMPR)=3.171 E(VDW )=15.538 E(CDIH)=10.359 E(NOE )=61.095 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =112.033 grad(E)=0.645 E(BOND)=3.893 E(ANGL)=18.802 | | E(IMPR)=3.189 E(VDW )=14.916 E(CDIH)=11.038 E(NOE )=60.196 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =111.511 grad(E)=0.701 E(BOND)=3.744 E(ANGL)=18.329 | | E(IMPR)=3.208 E(VDW )=14.989 E(CDIH)=11.487 E(NOE )=59.754 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =111.165 grad(E)=0.494 E(BOND)=3.669 E(ANGL)=18.168 | | E(IMPR)=3.209 E(VDW )=15.134 E(CDIH)=11.256 E(NOE )=59.729 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =110.905 grad(E)=0.542 E(BOND)=3.603 E(ANGL)=18.104 | | E(IMPR)=3.185 E(VDW )=15.218 E(CDIH)=11.090 E(NOE )=59.705 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =110.644 grad(E)=0.464 E(BOND)=3.534 E(ANGL)=18.223 | | E(IMPR)=3.132 E(VDW )=14.809 E(CDIH)=11.179 E(NOE )=59.767 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =110.421 grad(E)=0.570 E(BOND)=3.513 E(ANGL)=18.595 | | E(IMPR)=3.088 E(VDW )=14.665 E(CDIH)=10.997 E(NOE )=59.564 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =110.195 grad(E)=0.470 E(BOND)=3.681 E(ANGL)=18.466 | | E(IMPR)=3.043 E(VDW )=14.575 E(CDIH)=10.932 E(NOE )=59.498 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =110.008 grad(E)=0.443 E(BOND)=3.712 E(ANGL)=18.323 | | E(IMPR)=3.138 E(VDW )=14.539 E(CDIH)=11.091 E(NOE )=59.205 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =109.808 grad(E)=0.544 E(BOND)=3.780 E(ANGL)=18.030 | | E(IMPR)=3.162 E(VDW )=14.576 E(CDIH)=11.284 E(NOE )=58.976 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =109.679 grad(E)=0.346 E(BOND)=3.754 E(ANGL)=18.050 | | E(IMPR)=3.130 E(VDW )=14.447 E(CDIH)=11.317 E(NOE )=58.981 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =109.576 grad(E)=0.351 E(BOND)=3.676 E(ANGL)=18.113 | | E(IMPR)=3.080 E(VDW )=14.300 E(CDIH)=11.484 E(NOE )=58.923 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =109.467 grad(E)=0.345 E(BOND)=3.649 E(ANGL)=18.048 | | E(IMPR)=3.065 E(VDW )=14.315 E(CDIH)=11.338 E(NOE )=59.052 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =109.366 grad(E)=0.317 E(BOND)=3.597 E(ANGL)=17.900 | | E(IMPR)=3.061 E(VDW )=14.363 E(CDIH)=11.170 E(NOE )=59.275 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =109.301 grad(E)=0.253 E(BOND)=3.669 E(ANGL)=17.791 | | E(IMPR)=3.085 E(VDW )=14.376 E(CDIH)=11.422 E(NOE )=58.957 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =109.208 grad(E)=0.424 E(BOND)=3.660 E(ANGL)=17.744 | | E(IMPR)=3.096 E(VDW )=14.440 E(CDIH)=11.753 E(NOE )=58.515 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =109.132 grad(E)=0.297 E(BOND)=3.679 E(ANGL)=17.848 | | E(IMPR)=3.116 E(VDW )=14.503 E(CDIH)=11.623 E(NOE )=58.362 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =109.069 grad(E)=0.299 E(BOND)=3.720 E(ANGL)=17.899 | | E(IMPR)=3.164 E(VDW )=14.467 E(CDIH)=11.642 E(NOE )=58.178 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =108.981 grad(E)=0.332 E(BOND)=3.631 E(ANGL)=17.876 | | E(IMPR)=3.193 E(VDW )=14.624 E(CDIH)=11.947 E(NOE )=57.711 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =108.898 grad(E)=0.377 E(BOND)=3.612 E(ANGL)=17.906 | | E(IMPR)=3.229 E(VDW )=14.808 E(CDIH)=12.104 E(NOE )=57.239 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =108.850 grad(E)=0.207 E(BOND)=3.609 E(ANGL)=17.872 | | E(IMPR)=3.224 E(VDW )=14.841 E(CDIH)=12.079 E(NOE )=57.225 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =108.800 grad(E)=0.208 E(BOND)=3.599 E(ANGL)=17.839 | | E(IMPR)=3.263 E(VDW )=14.792 E(CDIH)=12.203 E(NOE )=57.104 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =108.730 grad(E)=0.250 E(BOND)=3.652 E(ANGL)=17.766 | | E(IMPR)=3.280 E(VDW )=14.904 E(CDIH)=12.299 E(NOE )=56.829 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =108.678 grad(E)=0.164 E(BOND)=3.632 E(ANGL)=17.742 | | E(IMPR)=3.233 E(VDW )=14.949 E(CDIH)=12.248 E(NOE )=56.874 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =108.636 grad(E)=0.262 E(BOND)=3.638 E(ANGL)=17.723 | | E(IMPR)=3.290 E(VDW )=14.986 E(CDIH)=12.205 E(NOE )=56.793 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =108.548 grad(E)=0.220 E(BOND)=3.565 E(ANGL)=17.783 | | E(IMPR)=3.245 E(VDW )=15.008 E(CDIH)=12.011 E(NOE )=56.936 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =108.484 grad(E)=0.258 E(BOND)=3.552 E(ANGL)=17.849 | | E(IMPR)=3.214 E(VDW )=15.093 E(CDIH)=11.765 E(NOE )=57.012 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =108.424 grad(E)=0.206 E(BOND)=3.572 E(ANGL)=17.788 | | E(IMPR)=3.199 E(VDW )=15.064 E(CDIH)=11.850 E(NOE )=56.950 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =108.376 grad(E)=0.251 E(BOND)=3.537 E(ANGL)=17.765 | | E(IMPR)=3.259 E(VDW )=14.983 E(CDIH)=11.950 E(NOE )=56.881 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =108.322 grad(E)=0.224 E(BOND)=3.572 E(ANGL)=17.856 | | E(IMPR)=3.245 E(VDW )=14.974 E(CDIH)=11.809 E(NOE )=56.867 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =108.263 grad(E)=0.270 E(BOND)=3.561 E(ANGL)=17.894 | | E(IMPR)=3.298 E(VDW )=15.094 E(CDIH)=11.715 E(NOE )=56.701 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =108.202 grad(E)=0.198 E(BOND)=3.557 E(ANGL)=18.121 | | E(IMPR)=3.354 E(VDW )=15.091 E(CDIH)=11.790 E(NOE )=56.289 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.056 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.056 E(NOE)= 40.285 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.822612E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.340 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.725 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.806 Energy= 0.037 C= 1.000 Equil= -31.762 Delta= -10.956 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.840 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.83964 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.361632E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.490 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.489763 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.392 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.392421 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_89.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_89.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 90.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 364198459. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.19746 0.10555 0.00444 ang. mom. [amu A/ps] : 15070.91289 9858.62794 10296.31483 kin. ener. [Kcal/mol] : 1.61215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1640.370 E(kin)=860.842 temperature=1073.594 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2051.599 E(kin)=855.260 temperature=1066.633 | | Etotal =1196.339 grad(E)=57.983 E(BOND)=238.022 E(ANGL)=364.955 | | E(IMPR)=102.232 E(VDW )=11.234 E(CDIH)=152.195 E(NOE )=327.701 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1996.757 E(kin)=826.951 temperature=1031.328 | | Etotal =1169.806 grad(E)=58.530 E(BOND)=200.098 E(ANGL)=424.395 | | E(IMPR)=98.056 E(VDW )=15.360 E(CDIH)=125.163 E(NOE )=306.734 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1827.706 E(kin)=779.218 temperature=971.798 | | Etotal =1048.488 grad(E)=58.918 E(BOND)=225.550 E(ANGL)=382.249 | | E(IMPR)=93.151 E(VDW )=15.214 E(CDIH)=86.174 E(NOE )=246.151 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1789.213 E(kin)=769.636 temperature=959.848 | | Etotal =1019.577 grad(E)=56.404 E(BOND)=204.204 E(ANGL)=399.249 | | E(IMPR)=84.588 E(VDW )=18.257 E(CDIH)=95.362 E(NOE )=217.916 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1797.398 E(kin)=756.408 temperature=943.350 | | Etotal =1040.991 grad(E)=60.861 E(BOND)=265.948 E(ANGL)=365.673 | | E(IMPR)=92.498 E(VDW )=17.803 E(CDIH)=100.605 E(NOE )=198.464 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1765.658 E(kin)=799.876 temperature=997.562 | | Etotal =965.781 grad(E)=55.786 E(BOND)=222.202 E(ANGL)=348.964 | | E(IMPR)=77.366 E(VDW )=19.477 E(CDIH)=94.002 E(NOE )=203.770 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1739.805 E(kin)=779.191 temperature=971.764 | | Etotal =960.615 grad(E)=57.344 E(BOND)=209.033 E(ANGL)=364.827 | | E(IMPR)=95.522 E(VDW )=20.849 E(CDIH)=82.315 E(NOE )=188.067 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1750.446 E(kin)=790.577 temperature=985.964 | | Etotal =959.868 grad(E)=58.888 E(BOND)=209.177 E(ANGL)=361.293 | | E(IMPR)=98.536 E(VDW )=23.479 E(CDIH)=89.223 E(NOE )=178.161 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1775.955 E(kin)=823.850 temperature=1027.461 | | Etotal =952.105 grad(E)=56.557 E(BOND)=196.279 E(ANGL)=376.699 | | E(IMPR)=105.120 E(VDW )=26.243 E(CDIH)=90.049 E(NOE )=157.715 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1746.503 E(kin)=804.539 temperature=1003.377 | | Etotal =941.963 grad(E)=55.392 E(BOND)=194.438 E(ANGL)=405.179 | | E(IMPR)=91.811 E(VDW )=25.491 E(CDIH)=85.373 E(NOE )=139.672 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1673.200 E(kin)=825.813 temperature=1029.908 | | Etotal =847.387 grad(E)=54.257 E(BOND)=183.616 E(ANGL)=345.948 | | E(IMPR)=54.499 E(VDW )=22.342 E(CDIH)=97.691 E(NOE )=143.292 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1645.172 E(kin)=841.470 temperature=1049.435 | | Etotal =803.702 grad(E)=52.760 E(BOND)=179.332 E(ANGL)=363.576 | | E(IMPR)=89.819 E(VDW )=21.405 E(CDIH)=96.018 E(NOE )=53.553 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1591.368 E(kin)=832.467 temperature=1038.207 | | Etotal =758.901 grad(E)=55.343 E(BOND)=206.892 E(ANGL)=337.289 | | E(IMPR)=112.615 E(VDW )=22.262 E(CDIH)=35.761 E(NOE )=44.082 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1537.505 E(kin)=815.318 temperature=1016.820 | | Etotal =722.187 grad(E)=52.958 E(BOND)=200.953 E(ANGL)=321.092 | | E(IMPR)=73.791 E(VDW )=21.957 E(CDIH)=60.632 E(NOE )=43.761 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1563.590 E(kin)=776.120 temperature=967.934 | | Etotal =787.469 grad(E)=56.113 E(BOND)=191.124 E(ANGL)=363.726 | | E(IMPR)=104.491 E(VDW )=25.763 E(CDIH)=84.743 E(NOE )=17.623 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1537.216 E(kin)=828.022 temperature=1032.664 | | Etotal =709.194 grad(E)=52.618 E(BOND)=184.055 E(ANGL)=344.665 | | E(IMPR)=74.580 E(VDW )=27.187 E(CDIH)=49.677 E(NOE )=29.029 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1552.379 E(kin)=810.414 temperature=1010.703 | | Etotal =741.966 grad(E)=54.324 E(BOND)=200.405 E(ANGL)=344.464 | | E(IMPR)=81.231 E(VDW )=26.165 E(CDIH)=44.898 E(NOE )=44.802 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1543.745 E(kin)=819.750 temperature=1022.347 | | Etotal =723.995 grad(E)=56.037 E(BOND)=213.062 E(ANGL)=341.300 | | E(IMPR)=69.962 E(VDW )=22.474 E(CDIH)=50.784 E(NOE )=26.411 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1537.919 E(kin)=787.328 temperature=981.912 | | Etotal =750.591 grad(E)=54.138 E(BOND)=173.725 E(ANGL)=409.216 | | E(IMPR)=76.872 E(VDW )=24.181 E(CDIH)=47.615 E(NOE )=18.981 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1570.759 E(kin)=830.572 temperature=1035.843 | | Etotal =740.187 grad(E)=54.541 E(BOND)=187.164 E(ANGL)=330.619 | | E(IMPR)=89.315 E(VDW )=27.341 E(CDIH)=81.305 E(NOE )=24.444 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1595.228 E(kin)=770.318 temperature=960.698 | | Etotal =824.910 grad(E)=57.434 E(BOND)=213.211 E(ANGL)=403.439 | | E(IMPR)=98.787 E(VDW )=25.966 E(CDIH)=66.815 E(NOE )=16.690 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1601.615 E(kin)=802.128 temperature=1000.369 | | Etotal =799.487 grad(E)=57.119 E(BOND)=218.412 E(ANGL)=397.163 | | E(IMPR)=87.690 E(VDW )=26.622 E(CDIH)=59.526 E(NOE )=10.073 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1576.189 E(kin)=822.037 temperature=1025.198 | | Etotal =754.152 grad(E)=55.280 E(BOND)=205.634 E(ANGL)=348.603 | | E(IMPR)=92.750 E(VDW )=30.816 E(CDIH)=60.958 E(NOE )=15.392 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1572.807 E(kin)=809.181 temperature=1009.166 | | Etotal =763.626 grad(E)=57.628 E(BOND)=210.668 E(ANGL)=354.179 | | E(IMPR)=93.877 E(VDW )=29.341 E(CDIH)=58.252 E(NOE )=17.309 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1527.838 E(kin)=805.614 temperature=1004.717 | | Etotal =722.224 grad(E)=57.446 E(BOND)=223.805 E(ANGL)=335.945 | | E(IMPR)=76.272 E(VDW )=26.865 E(CDIH)=51.889 E(NOE )=7.448 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1526.721 E(kin)=821.125 temperature=1024.062 | | Etotal =705.595 grad(E)=54.487 E(BOND)=196.577 E(ANGL)=340.866 | | E(IMPR)=79.984 E(VDW )=24.097 E(CDIH)=51.828 E(NOE )=12.244 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1546.457 E(kin)=742.399 temperature=925.879 | | Etotal =804.059 grad(E)=58.698 E(BOND)=228.628 E(ANGL)=412.639 | | E(IMPR)=81.911 E(VDW )=20.489 E(CDIH)=44.172 E(NOE )=16.220 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1570.246 E(kin)=796.425 temperature=993.258 | | Etotal =773.821 grad(E)=57.453 E(BOND)=240.452 E(ANGL)=337.385 | | E(IMPR)=96.739 E(VDW )=24.364 E(CDIH)=44.289 E(NOE )=30.592 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1617.530 E(kin)=799.191 temperature=996.707 | | Etotal =818.339 grad(E)=58.103 E(BOND)=223.713 E(ANGL)=380.154 | | E(IMPR)=113.877 E(VDW )=30.100 E(CDIH)=50.418 E(NOE )=20.078 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1583.814 E(kin)=812.156 temperature=1012.876 | | Etotal =771.658 grad(E)=55.054 E(BOND)=175.405 E(ANGL)=380.962 | | E(IMPR)=121.335 E(VDW )=32.359 E(CDIH)=40.795 E(NOE )=20.802 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1577.460 E(kin)=814.304 temperature=1015.555 | | Etotal =763.155 grad(E)=55.654 E(BOND)=208.092 E(ANGL)=348.344 | | E(IMPR)=109.433 E(VDW )=32.619 E(CDIH)=36.110 E(NOE )=28.557 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1599.225 E(kin)=844.204 temperature=1052.845 | | Etotal =755.021 grad(E)=56.333 E(BOND)=197.977 E(ANGL)=366.545 | | E(IMPR)=93.777 E(VDW )=29.049 E(CDIH)=45.083 E(NOE )=22.590 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1613.125 E(kin)=783.120 temperature=976.663 | | Etotal =830.005 grad(E)=59.276 E(BOND)=209.842 E(ANGL)=395.213 | | E(IMPR)=104.040 E(VDW )=25.654 E(CDIH)=61.711 E(NOE )=33.546 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1603.451 E(kin)=766.078 temperature=955.410 | | Etotal =837.373 grad(E)=58.982 E(BOND)=245.993 E(ANGL)=388.722 | | E(IMPR)=101.473 E(VDW )=23.585 E(CDIH)=55.039 E(NOE )=22.561 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1592.191 E(kin)=816.729 temperature=1018.580 | | Etotal =775.462 grad(E)=56.475 E(BOND)=215.184 E(ANGL)=357.378 | | E(IMPR)=90.316 E(VDW )=22.863 E(CDIH)=47.271 E(NOE )=42.449 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1594.053 E(kin)=787.740 temperature=982.426 | | Etotal =806.312 grad(E)=57.841 E(BOND)=223.715 E(ANGL)=373.206 | | E(IMPR)=95.460 E(VDW )=22.663 E(CDIH)=62.483 E(NOE )=28.786 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1630.163 E(kin)=792.625 temperature=988.518 | | Etotal =837.538 grad(E)=60.356 E(BOND)=216.105 E(ANGL)=397.081 | | E(IMPR)=91.948 E(VDW )=24.745 E(CDIH)=57.974 E(NOE )=49.685 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1622.471 E(kin)=798.544 temperature=995.900 | | Etotal =823.927 grad(E)=61.228 E(BOND)=207.759 E(ANGL)=405.755 | | E(IMPR)=95.545 E(VDW )=27.246 E(CDIH)=36.502 E(NOE )=51.119 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1598.356 E(kin)=825.852 temperature=1029.956 | | Etotal =772.504 grad(E)=57.725 E(BOND)=225.132 E(ANGL)=342.149 | | E(IMPR)=80.877 E(VDW )=29.736 E(CDIH)=36.992 E(NOE )=57.617 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1648.943 E(kin)=842.135 temperature=1050.264 | | Etotal =806.808 grad(E)=61.227 E(BOND)=247.246 E(ANGL)=358.598 | | E(IMPR)=75.987 E(VDW )=31.989 E(CDIH)=29.433 E(NOE )=63.555 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1645.290 E(kin)=821.769 temperature=1024.865 | | Etotal =823.521 grad(E)=59.378 E(BOND)=221.716 E(ANGL)=362.160 | | E(IMPR)=105.042 E(VDW )=33.822 E(CDIH)=44.411 E(NOE )=56.369 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1647.381 E(kin)=853.112 temperature=1063.954 | | Etotal =794.269 grad(E)=57.288 E(BOND)=195.430 E(ANGL)=378.716 | | E(IMPR)=76.199 E(VDW )=36.349 E(CDIH)=56.293 E(NOE )=51.282 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1638.270 E(kin)=838.794 temperature=1046.098 | | Etotal =799.476 grad(E)=59.465 E(BOND)=247.446 E(ANGL)=324.454 | | E(IMPR)=72.110 E(VDW )=37.308 E(CDIH)=54.126 E(NOE )=64.031 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1676.117 E(kin)=799.949 temperature=997.652 | | Etotal =876.168 grad(E)=63.615 E(BOND)=273.753 E(ANGL)=364.824 | | E(IMPR)=96.160 E(VDW )=37.281 E(CDIH)=51.643 E(NOE )=52.508 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1607.110 E(kin)=783.020 temperature=976.539 | | Etotal =824.090 grad(E)=60.498 E(BOND)=217.267 E(ANGL)=402.070 | | E(IMPR)=83.619 E(VDW )=33.426 E(CDIH)=40.127 E(NOE )=47.579 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1628.124 E(kin)=750.622 temperature=936.135 | | Etotal =877.502 grad(E)=61.878 E(BOND)=227.759 E(ANGL)=416.816 | | E(IMPR)=123.591 E(VDW )=31.447 E(CDIH)=35.372 E(NOE )=42.517 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1638.826 E(kin)=786.291 temperature=980.619 | | Etotal =852.535 grad(E)=59.641 E(BOND)=224.176 E(ANGL)=385.362 | | E(IMPR)=112.978 E(VDW )=30.001 E(CDIH)=42.610 E(NOE )=57.409 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1635.555 E(kin)=786.969 temperature=981.464 | | Etotal =848.586 grad(E)=63.780 E(BOND)=284.074 E(ANGL)=349.173 | | E(IMPR)=92.510 E(VDW )=30.162 E(CDIH)=45.286 E(NOE )=47.382 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1631.450 E(kin)=792.509 temperature=988.374 | | Etotal =838.940 grad(E)=62.328 E(BOND)=242.644 E(ANGL)=386.553 | | E(IMPR)=84.186 E(VDW )=32.419 E(CDIH)=39.550 E(NOE )=53.588 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1639.209 E(kin)=796.041 temperature=992.778 | | Etotal =843.168 grad(E)=62.676 E(BOND)=226.765 E(ANGL)=397.714 | | E(IMPR)=94.474 E(VDW )=34.495 E(CDIH)=37.320 E(NOE )=52.399 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1599.440 E(kin)=812.183 temperature=1012.910 | | Etotal =787.257 grad(E)=63.373 E(BOND)=239.966 E(ANGL)=355.599 | | E(IMPR)=80.744 E(VDW )=33.793 E(CDIH)=30.026 E(NOE )=47.128 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1603.023 E(kin)=791.293 temperature=986.856 | | Etotal =811.730 grad(E)=61.088 E(BOND)=261.334 E(ANGL)=358.813 | | E(IMPR)=82.478 E(VDW )=30.233 E(CDIH)=33.676 E(NOE )=45.196 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1627.977 E(kin)=800.000 temperature=997.716 | | Etotal =827.977 grad(E)=60.827 E(BOND)=240.571 E(ANGL)=399.166 | | E(IMPR)=87.290 E(VDW )=27.697 E(CDIH)=31.372 E(NOE )=41.881 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1596.546 E(kin)=825.010 temperature=1028.907 | | Etotal =771.536 grad(E)=61.009 E(BOND)=240.075 E(ANGL)=350.851 | | E(IMPR)=74.779 E(VDW )=25.136 E(CDIH)=32.985 E(NOE )=47.711 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1604.980 E(kin)=818.050 temperature=1020.227 | | Etotal =786.930 grad(E)=58.770 E(BOND)=236.706 E(ANGL)=356.331 | | E(IMPR)=89.001 E(VDW )=23.559 E(CDIH)=24.043 E(NOE )=57.288 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1586.328 E(kin)=800.948 temperature=998.898 | | Etotal =785.380 grad(E)=60.561 E(BOND)=249.076 E(ANGL)=374.472 | | E(IMPR)=65.010 E(VDW )=20.841 E(CDIH)=25.069 E(NOE )=50.913 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1594.907 E(kin)=816.654 temperature=1018.485 | | Etotal =778.253 grad(E)=59.644 E(BOND)=231.966 E(ANGL)=373.954 | | E(IMPR)=73.215 E(VDW )=21.163 E(CDIH)=29.032 E(NOE )=48.923 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1513.376 E(kin)=780.536 temperature=973.441 | | Etotal =732.841 grad(E)=60.985 E(BOND)=240.856 E(ANGL)=357.264 | | E(IMPR)=69.991 E(VDW )=21.694 E(CDIH)=27.066 E(NOE )=15.970 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1523.100 E(kin)=767.660 temperature=957.384 | | Etotal =755.440 grad(E)=59.397 E(BOND)=231.304 E(ANGL)=365.363 | | E(IMPR)=75.682 E(VDW )=23.714 E(CDIH)=41.098 E(NOE )=18.279 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1547.019 E(kin)=770.918 temperature=961.446 | | Etotal =776.101 grad(E)=60.460 E(BOND)=221.815 E(ANGL)=400.443 | | E(IMPR)=72.234 E(VDW )=24.448 E(CDIH)=41.130 E(NOE )=16.031 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1545.883 E(kin)=779.929 temperature=972.685 | | Etotal =765.954 grad(E)=62.012 E(BOND)=242.556 E(ANGL)=363.301 | | E(IMPR)=94.397 E(VDW )=23.485 E(CDIH)=28.388 E(NOE )=13.827 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1553.881 E(kin)=805.942 temperature=1005.126 | | Etotal =747.939 grad(E)=61.579 E(BOND)=233.791 E(ANGL)=367.880 | | E(IMPR)=76.398 E(VDW )=21.419 E(CDIH)=35.930 E(NOE )=12.522 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1587.679 E(kin)=794.673 temperature=991.072 | | Etotal =793.007 grad(E)=61.358 E(BOND)=247.089 E(ANGL)=377.192 | | E(IMPR)=81.496 E(VDW )=21.972 E(CDIH)=42.139 E(NOE )=23.119 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1584.384 E(kin)=850.370 temperature=1060.535 | | Etotal =734.014 grad(E)=61.711 E(BOND)=217.448 E(ANGL)=361.446 | | E(IMPR)=70.874 E(VDW )=22.272 E(CDIH)=41.724 E(NOE )=20.250 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1565.265 E(kin)=782.679 temperature=976.114 | | Etotal =782.586 grad(E)=60.370 E(BOND)=247.410 E(ANGL)=369.254 | | E(IMPR)=79.746 E(VDW )=19.717 E(CDIH)=44.008 E(NOE )=22.451 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1586.273 E(kin)=833.773 temperature=1039.836 | | Etotal =752.500 grad(E)=58.788 E(BOND)=234.229 E(ANGL)=372.381 | | E(IMPR)=61.647 E(VDW )=17.198 E(CDIH)=42.136 E(NOE )=24.909 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1572.949 E(kin)=857.957 temperature=1069.997 | | Etotal =714.991 grad(E)=62.893 E(BOND)=243.783 E(ANGL)=313.747 | | E(IMPR)=72.324 E(VDW )=15.353 E(CDIH)=44.624 E(NOE )=25.161 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1589.219 E(kin)=822.088 temperature=1025.263 | | Etotal =767.131 grad(E)=61.842 E(BOND)=214.241 E(ANGL)=375.848 | | E(IMPR)=87.516 E(VDW )=15.377 E(CDIH)=53.882 E(NOE )=20.267 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1584.099 E(kin)=850.908 temperature=1061.206 | | Etotal =733.191 grad(E)=61.607 E(BOND)=216.345 E(ANGL)=365.125 | | E(IMPR)=60.137 E(VDW )=16.205 E(CDIH)=55.806 E(NOE )=19.573 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1605.008 E(kin)=816.253 temperature=1017.985 | | Etotal =788.755 grad(E)=60.044 E(BOND)=225.165 E(ANGL)=383.039 | | E(IMPR)=77.877 E(VDW )=15.394 E(CDIH)=52.359 E(NOE )=34.920 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1589.652 E(kin)=823.087 temperature=1026.509 | | Etotal =766.564 grad(E)=60.788 E(BOND)=223.589 E(ANGL)=355.230 | | E(IMPR)=95.260 E(VDW )=18.100 E(CDIH)=45.448 E(NOE )=28.937 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1595.559 E(kin)=797.309 temperature=994.360 | | Etotal =798.250 grad(E)=62.291 E(BOND)=245.789 E(ANGL)=366.991 | | E(IMPR)=101.210 E(VDW )=19.944 E(CDIH)=41.936 E(NOE )=22.381 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1630.247 E(kin)=800.666 temperature=998.546 | | Etotal =829.582 grad(E)=64.303 E(BOND)=277.211 E(ANGL)=368.193 | | E(IMPR)=99.430 E(VDW )=20.935 E(CDIH)=46.111 E(NOE )=17.702 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1601.116 E(kin)=825.971 temperature=1030.105 | | Etotal =775.145 grad(E)=61.617 E(BOND)=221.710 E(ANGL)=368.793 | | E(IMPR)=82.938 E(VDW )=22.422 E(CDIH)=48.910 E(NOE )=30.371 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1633.266 E(kin)=752.428 temperature=938.386 | | Etotal =880.838 grad(E)=63.611 E(BOND)=247.470 E(ANGL)=407.476 | | E(IMPR)=119.780 E(VDW )=21.385 E(CDIH)=57.904 E(NOE )=26.822 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1649.150 E(kin)=823.823 temperature=1027.426 | | Etotal =825.327 grad(E)=66.093 E(BOND)=248.398 E(ANGL)=372.098 | | E(IMPR)=98.060 E(VDW )=19.395 E(CDIH)=55.451 E(NOE )=31.924 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1619.076 E(kin)=776.554 temperature=968.476 | | Etotal =842.522 grad(E)=63.245 E(BOND)=258.368 E(ANGL)=403.968 | | E(IMPR)=91.100 E(VDW )=19.995 E(CDIH)=45.171 E(NOE )=23.921 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1576.670 E(kin)=818.712 temperature=1021.052 | | Etotal =757.959 grad(E)=61.803 E(BOND)=239.501 E(ANGL)=328.963 | | E(IMPR)=97.459 E(VDW )=22.267 E(CDIH)=47.522 E(NOE )=22.247 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1589.134 E(kin)=821.865 temperature=1024.985 | | Etotal =767.269 grad(E)=61.210 E(BOND)=227.303 E(ANGL)=365.103 | | E(IMPR)=75.807 E(VDW )=24.954 E(CDIH)=52.303 E(NOE )=21.798 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1607.369 E(kin)=816.325 temperature=1018.075 | | Etotal =791.044 grad(E)=63.190 E(BOND)=249.405 E(ANGL)=359.182 | | E(IMPR)=90.439 E(VDW )=27.728 E(CDIH)=50.773 E(NOE )=13.517 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1639.405 E(kin)=814.545 temperature=1015.855 | | Etotal =824.860 grad(E)=63.894 E(BOND)=261.287 E(ANGL)=401.418 | | E(IMPR)=70.464 E(VDW )=28.411 E(CDIH)=48.737 E(NOE )=14.544 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1636.847 E(kin)=792.098 temperature=987.861 | | Etotal =844.748 grad(E)=67.575 E(BOND)=268.952 E(ANGL)=386.230 | | E(IMPR)=98.278 E(VDW )=26.505 E(CDIH)=51.573 E(NOE )=13.210 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1637.354 E(kin)=786.122 temperature=980.408 | | Etotal =851.232 grad(E)=66.537 E(BOND)=256.460 E(ANGL)=370.772 | | E(IMPR)=109.680 E(VDW )=23.386 E(CDIH)=59.447 E(NOE )=31.487 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1584.371 E(kin)=775.620 temperature=967.310 | | Etotal =808.751 grad(E)=65.099 E(BOND)=243.071 E(ANGL)=383.495 | | E(IMPR)=91.119 E(VDW )=22.142 E(CDIH)=40.705 E(NOE )=28.218 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1588.149 E(kin)=807.958 temperature=1007.641 | | Etotal =780.191 grad(E)=63.757 E(BOND)=264.446 E(ANGL)=345.357 | | E(IMPR)=65.189 E(VDW )=20.838 E(CDIH)=47.735 E(NOE )=36.626 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1561.739 E(kin)=816.294 temperature=1018.037 | | Etotal =745.445 grad(E)=58.953 E(BOND)=228.206 E(ANGL)=338.205 | | E(IMPR)=81.376 E(VDW )=18.500 E(CDIH)=50.958 E(NOE )=28.201 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1597.416 E(kin)=784.756 temperature=978.704 | | Etotal =812.660 grad(E)=63.736 E(BOND)=256.141 E(ANGL)=379.088 | | E(IMPR)=81.236 E(VDW )=16.317 E(CDIH)=56.282 E(NOE )=23.596 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1619.341 E(kin)=813.283 temperature=1014.281 | | Etotal =806.058 grad(E)=63.376 E(BOND)=260.045 E(ANGL)=360.446 | | E(IMPR)=79.320 E(VDW )=14.714 E(CDIH)=60.003 E(NOE )=31.530 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1630.102 E(kin)=784.197 temperature=978.008 | | Etotal =845.905 grad(E)=62.502 E(BOND)=262.470 E(ANGL)=402.242 | | E(IMPR)=86.678 E(VDW )=14.999 E(CDIH)=57.404 E(NOE )=22.112 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1614.631 E(kin)=820.733 temperature=1023.573 | | Etotal =793.898 grad(E)=60.582 E(BOND)=244.527 E(ANGL)=339.409 | | E(IMPR)=113.122 E(VDW )=17.059 E(CDIH)=46.385 E(NOE )=33.396 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1626.968 E(kin)=793.518 temperature=989.631 | | Etotal =833.450 grad(E)=63.327 E(BOND)=237.240 E(ANGL)=405.862 | | E(IMPR)=91.313 E(VDW )=20.677 E(CDIH)=57.167 E(NOE )=21.191 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1638.757 E(kin)=816.361 temperature=1018.120 | | Etotal =822.396 grad(E)=60.883 E(BOND)=245.309 E(ANGL)=375.730 | | E(IMPR)=88.505 E(VDW )=21.246 E(CDIH)=58.369 E(NOE )=33.238 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1605.920 E(kin)=820.148 temperature=1022.843 | | Etotal =785.773 grad(E)=61.687 E(BOND)=222.734 E(ANGL)=408.963 | | E(IMPR)=67.066 E(VDW )=20.898 E(CDIH)=49.867 E(NOE )=16.245 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1615.099 E(kin)=805.095 temperature=1004.069 | | Etotal =810.005 grad(E)=60.524 E(BOND)=220.490 E(ANGL)=403.778 | | E(IMPR)=90.775 E(VDW )=19.849 E(CDIH)=44.696 E(NOE )=30.418 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1620.593 E(kin)=788.324 temperature=983.155 | | Etotal =832.269 grad(E)=62.279 E(BOND)=235.702 E(ANGL)=435.668 | | E(IMPR)=72.618 E(VDW )=17.855 E(CDIH)=54.449 E(NOE )=15.978 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1646.110 E(kin)=847.917 temperature=1057.475 | | Etotal =798.193 grad(E)=61.301 E(BOND)=246.168 E(ANGL)=373.584 | | E(IMPR)=81.285 E(VDW )=20.298 E(CDIH)=64.694 E(NOE )=12.165 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1632.640 E(kin)=854.866 temperature=1066.142 | | Etotal =777.774 grad(E)=60.665 E(BOND)=232.886 E(ANGL)=360.010 | | E(IMPR)=64.523 E(VDW )=22.799 E(CDIH)=73.628 E(NOE )=23.928 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1660.308 E(kin)=768.208 temperature=958.067 | | Etotal =892.100 grad(E)=64.334 E(BOND)=264.669 E(ANGL)=407.314 | | E(IMPR)=95.155 E(VDW )=24.185 E(CDIH)=73.773 E(NOE )=27.005 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1631.508 E(kin)=806.174 temperature=1005.416 | | Etotal =825.334 grad(E)=63.480 E(BOND)=268.883 E(ANGL)=379.170 | | E(IMPR)=74.081 E(VDW )=24.704 E(CDIH)=59.517 E(NOE )=18.978 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1656.309 E(kin)=785.462 temperature=979.584 | | Etotal =870.847 grad(E)=65.890 E(BOND)=253.517 E(ANGL)=420.725 | | E(IMPR)=79.628 E(VDW )=22.266 E(CDIH)=64.640 E(NOE )=30.072 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1637.007 E(kin)=825.839 temperature=1029.941 | | Etotal =811.168 grad(E)=62.824 E(BOND)=257.881 E(ANGL)=369.083 | | E(IMPR)=76.727 E(VDW )=19.852 E(CDIH)=70.113 E(NOE )=17.512 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1626.501 E(kin)=800.118 temperature=997.863 | | Etotal =826.383 grad(E)=61.798 E(BOND)=252.851 E(ANGL)=384.455 | | E(IMPR)=90.504 E(VDW )=17.745 E(CDIH)=60.902 E(NOE )=19.926 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1651.162 E(kin)=823.367 temperature=1026.858 | | Etotal =827.795 grad(E)=64.009 E(BOND)=217.146 E(ANGL)=407.864 | | E(IMPR)=102.862 E(VDW )=15.998 E(CDIH)=67.802 E(NOE )=16.124 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1593.743 E(kin)=775.331 temperature=966.950 | | Etotal =818.411 grad(E)=65.518 E(BOND)=277.157 E(ANGL)=368.717 | | E(IMPR)=85.078 E(VDW )=15.864 E(CDIH)=56.237 E(NOE )=15.359 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1628.923 E(kin)=806.399 temperature=1005.697 | | Etotal =822.524 grad(E)=63.020 E(BOND)=262.765 E(ANGL)=377.736 | | E(IMPR)=91.316 E(VDW )=16.677 E(CDIH)=54.747 E(NOE )=19.283 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1654.880 E(kin)=789.618 temperature=984.768 | | Etotal =865.261 grad(E)=61.757 E(BOND)=264.294 E(ANGL)=409.682 | | E(IMPR)=91.238 E(VDW )=18.347 E(CDIH)=51.796 E(NOE )=29.904 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1671.717 E(kin)=772.371 temperature=963.259 | | Etotal =899.345 grad(E)=68.301 E(BOND)=280.710 E(ANGL)=416.391 | | E(IMPR)=96.433 E(VDW )=18.026 E(CDIH)=62.919 E(NOE )=24.866 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1675.062 E(kin)=796.408 temperature=993.236 | | Etotal =878.654 grad(E)=66.094 E(BOND)=270.079 E(ANGL)=409.350 | | E(IMPR)=99.820 E(VDW )=16.925 E(CDIH)=59.253 E(NOE )=23.226 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1645.074 E(kin)=840.822 temperature=1048.627 | | Etotal =804.252 grad(E)=64.299 E(BOND)=254.851 E(ANGL)=340.858 | | E(IMPR)=98.022 E(VDW )=16.623 E(CDIH)=61.938 E(NOE )=31.960 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1630.853 E(kin)=810.834 temperature=1011.227 | | Etotal =820.019 grad(E)=62.207 E(BOND)=237.963 E(ANGL)=390.312 | | E(IMPR)=84.165 E(VDW )=16.606 E(CDIH)=69.191 E(NOE )=21.782 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1669.964 E(kin)=805.251 temperature=1004.264 | | Etotal =864.713 grad(E)=67.008 E(BOND)=269.830 E(ANGL)=432.220 | | E(IMPR)=76.197 E(VDW )=16.177 E(CDIH)=46.537 E(NOE )=23.751 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1635.999 E(kin)=783.354 temperature=976.956 | | Etotal =852.644 grad(E)=64.947 E(BOND)=244.614 E(ANGL)=419.940 | | E(IMPR)=94.926 E(VDW )=15.806 E(CDIH)=51.455 E(NOE )=25.903 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1635.950 E(kin)=787.152 temperature=981.693 | | Etotal =848.798 grad(E)=65.860 E(BOND)=273.025 E(ANGL)=405.972 | | E(IMPR)=80.381 E(VDW )=17.251 E(CDIH)=52.218 E(NOE )=19.951 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1613.879 E(kin)=765.038 temperature=954.113 | | Etotal =848.841 grad(E)=63.759 E(BOND)=254.832 E(ANGL)=413.217 | | E(IMPR)=88.090 E(VDW )=17.462 E(CDIH)=59.783 E(NOE )=15.457 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1605.920 E(kin)=796.156 temperature=992.922 | | Etotal =809.764 grad(E)=65.309 E(BOND)=245.613 E(ANGL)=385.354 | | E(IMPR)=88.039 E(VDW )=18.163 E(CDIH)=53.396 E(NOE )=19.199 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1638.382 E(kin)=800.101 temperature=997.841 | | Etotal =838.281 grad(E)=64.835 E(BOND)=228.996 E(ANGL)=428.856 | | E(IMPR)=77.973 E(VDW )=16.951 E(CDIH)=65.058 E(NOE )=20.447 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1652.527 E(kin)=760.287 temperature=948.187 | | Etotal =892.241 grad(E)=66.479 E(BOND)=265.439 E(ANGL)=437.710 | | E(IMPR)=112.040 E(VDW )=15.915 E(CDIH)=44.394 E(NOE )=16.743 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1650.430 E(kin)=763.911 temperature=952.707 | | Etotal =886.520 grad(E)=67.911 E(BOND)=312.164 E(ANGL)=386.607 | | E(IMPR)=84.143 E(VDW )=15.767 E(CDIH)=59.476 E(NOE )=28.363 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1654.526 E(kin)=784.790 temperature=978.746 | | Etotal =869.736 grad(E)=63.338 E(BOND)=241.251 E(ANGL)=441.251 | | E(IMPR)=91.783 E(VDW )=15.481 E(CDIH)=63.650 E(NOE )=16.320 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1629.096 E(kin)=788.799 temperature=983.746 | | Etotal =840.297 grad(E)=65.641 E(BOND)=260.621 E(ANGL)=375.197 | | E(IMPR)=102.624 E(VDW )=15.808 E(CDIH)=57.207 E(NOE )=28.840 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1636.774 E(kin)=802.107 temperature=1000.344 | | Etotal =834.666 grad(E)=64.019 E(BOND)=261.887 E(ANGL)=372.403 | | E(IMPR)=99.052 E(VDW )=15.176 E(CDIH)=57.552 E(NOE )=28.598 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1663.211 E(kin)=813.210 temperature=1014.190 | | Etotal =850.001 grad(E)=67.107 E(BOND)=256.928 E(ANGL)=373.763 | | E(IMPR)=100.694 E(VDW )=18.243 E(CDIH)=59.984 E(NOE )=40.387 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1634.112 E(kin)=788.985 temperature=983.978 | | Etotal =845.128 grad(E)=65.905 E(BOND)=271.611 E(ANGL)=387.660 | | E(IMPR)=97.152 E(VDW )=22.094 E(CDIH)=50.776 E(NOE )=15.835 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1627.692 E(kin)=824.784 temperature=1028.624 | | Etotal =802.908 grad(E)=65.491 E(BOND)=257.363 E(ANGL)=373.312 | | E(IMPR)=89.243 E(VDW )=24.109 E(CDIH)=41.662 E(NOE )=17.221 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1609.551 E(kin)=859.523 temperature=1071.949 | | Etotal =750.028 grad(E)=61.814 E(BOND)=239.021 E(ANGL)=335.008 | | E(IMPR)=75.560 E(VDW )=23.342 E(CDIH)=44.943 E(NOE )=32.154 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1605.667 E(kin)=745.230 temperature=929.409 | | Etotal =860.437 grad(E)=67.984 E(BOND)=279.655 E(ANGL)=401.924 | | E(IMPR)=83.442 E(VDW )=21.996 E(CDIH)=48.381 E(NOE )=25.040 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1601.600 E(kin)=782.921 temperature=976.416 | | Etotal =818.678 grad(E)=64.899 E(BOND)=270.550 E(ANGL)=347.077 | | E(IMPR)=107.319 E(VDW )=22.661 E(CDIH)=49.684 E(NOE )=21.386 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1596.998 E(kin)=761.451 temperature=949.639 | | Etotal =835.547 grad(E)=64.347 E(BOND)=271.124 E(ANGL)=402.560 | | E(IMPR)=70.883 E(VDW )=22.386 E(CDIH)=51.934 E(NOE )=16.660 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1641.344 E(kin)=749.136 temperature=934.281 | | Etotal =892.207 grad(E)=65.861 E(BOND)=276.474 E(ANGL)=400.589 | | E(IMPR)=100.496 E(VDW )=21.357 E(CDIH)=57.158 E(NOE )=36.134 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1627.773 E(kin)=839.050 temperature=1046.417 | | Etotal =788.723 grad(E)=62.333 E(BOND)=233.695 E(ANGL)=384.717 | | E(IMPR)=76.157 E(VDW )=21.247 E(CDIH)=47.726 E(NOE )=25.181 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1657.072 E(kin)=824.807 temperature=1028.653 | | Etotal =832.265 grad(E)=60.328 E(BOND)=235.289 E(ANGL)=421.013 | | E(IMPR)=87.735 E(VDW )=22.690 E(CDIH)=39.521 E(NOE )=26.017 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1633.839 E(kin)=812.668 temperature=1013.514 | | Etotal =821.171 grad(E)=61.451 E(BOND)=277.313 E(ANGL)=361.216 | | E(IMPR)=81.959 E(VDW )=22.918 E(CDIH)=45.042 E(NOE )=32.723 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1635.724 E(kin)=766.163 temperature=955.516 | | Etotal =869.562 grad(E)=64.291 E(BOND)=242.536 E(ANGL)=434.036 | | E(IMPR)=95.729 E(VDW )=25.276 E(CDIH)=45.272 E(NOE )=26.712 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1635.687 E(kin)=814.075 temperature=1015.269 | | Etotal =821.612 grad(E)=63.043 E(BOND)=270.018 E(ANGL)=370.092 | | E(IMPR)=94.234 E(VDW )=25.327 E(CDIH)=47.628 E(NOE )=14.314 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1637.161 E(kin)=808.260 temperature=1008.017 | | Etotal =828.901 grad(E)=66.050 E(BOND)=262.826 E(ANGL)=376.470 | | E(IMPR)=80.211 E(VDW )=26.529 E(CDIH)=42.364 E(NOE )=40.503 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1637.719 E(kin)=777.135 temperature=969.200 | | Etotal =860.584 grad(E)=65.225 E(BOND)=249.593 E(ANGL)=399.328 | | E(IMPR)=115.294 E(VDW )=27.084 E(CDIH)=43.494 E(NOE )=25.792 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1636.054 E(kin)=808.912 temperature=1008.830 | | Etotal =827.142 grad(E)=64.562 E(BOND)=263.382 E(ANGL)=372.229 | | E(IMPR)=99.013 E(VDW )=29.358 E(CDIH)=40.106 E(NOE )=23.056 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1630.916 E(kin)=784.788 temperature=978.744 | | Etotal =846.128 grad(E)=62.560 E(BOND)=245.337 E(ANGL)=403.941 | | E(IMPR)=93.168 E(VDW )=29.998 E(CDIH)=48.447 E(NOE )=25.236 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1616.033 E(kin)=866.877 temperature=1081.121 | | Etotal =749.157 grad(E)=61.036 E(BOND)=256.356 E(ANGL)=325.359 | | E(IMPR)=66.626 E(VDW )=32.331 E(CDIH)=52.637 E(NOE )=15.848 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1652.602 E(kin)=753.322 temperature=939.501 | | Etotal =899.281 grad(E)=62.155 E(BOND)=237.906 E(ANGL)=425.901 | | E(IMPR)=113.943 E(VDW )=33.394 E(CDIH)=55.012 E(NOE )=33.125 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1670.352 E(kin)=828.660 temperature=1033.459 | | Etotal =841.692 grad(E)=65.413 E(BOND)=242.282 E(ANGL)=424.146 | | E(IMPR)=78.537 E(VDW )=34.046 E(CDIH)=47.211 E(NOE )=15.470 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1637.634 E(kin)=817.755 temperature=1019.859 | | Etotal =819.878 grad(E)=58.997 E(BOND)=244.718 E(ANGL)=361.165 | | E(IMPR)=87.580 E(VDW )=35.986 E(CDIH)=50.737 E(NOE )=39.693 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1655.615 E(kin)=793.034 temperature=989.028 | | Etotal =862.581 grad(E)=59.944 E(BOND)=265.353 E(ANGL)=395.958 | | E(IMPR)=82.765 E(VDW )=36.330 E(CDIH)=50.865 E(NOE )=31.310 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1665.303 E(kin)=790.580 temperature=985.968 | | Etotal =874.723 grad(E)=64.110 E(BOND)=271.176 E(ANGL)=405.311 | | E(IMPR)=76.254 E(VDW )=38.157 E(CDIH)=61.471 E(NOE )=22.354 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1665.218 E(kin)=757.619 temperature=944.860 | | Etotal =907.599 grad(E)=66.257 E(BOND)=292.923 E(ANGL)=420.758 | | E(IMPR)=85.272 E(VDW )=38.530 E(CDIH)=57.170 E(NOE )=12.946 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1661.695 E(kin)=802.894 temperature=1001.325 | | Etotal =858.802 grad(E)=66.240 E(BOND)=313.871 E(ANGL)=361.903 | | E(IMPR)=69.172 E(VDW )=37.364 E(CDIH)=60.112 E(NOE )=16.379 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1662.777 E(kin)=805.489 temperature=1004.562 | | Etotal =857.288 grad(E)=64.796 E(BOND)=255.397 E(ANGL)=403.306 | | E(IMPR)=81.836 E(VDW )=38.333 E(CDIH)=63.682 E(NOE )=14.734 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1667.137 E(kin)=798.723 temperature=996.123 | | Etotal =868.414 grad(E)=67.890 E(BOND)=279.031 E(ANGL)=383.320 | | E(IMPR)=79.437 E(VDW )=38.537 E(CDIH)=66.655 E(NOE )=21.435 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1652.231 E(kin)=795.513 temperature=992.119 | | Etotal =856.719 grad(E)=67.172 E(BOND)=276.650 E(ANGL)=366.772 | | E(IMPR)=88.391 E(VDW )=38.336 E(CDIH)=55.913 E(NOE )=30.657 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1665.958 E(kin)=790.717 temperature=986.139 | | Etotal =875.241 grad(E)=68.152 E(BOND)=253.075 E(ANGL)=429.630 | | E(IMPR)=79.824 E(VDW )=39.786 E(CDIH)=52.676 E(NOE )=20.249 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1646.746 E(kin)=823.471 temperature=1026.988 | | Etotal =823.275 grad(E)=65.151 E(BOND)=248.824 E(ANGL)=383.621 | | E(IMPR)=82.460 E(VDW )=39.454 E(CDIH)=54.042 E(NOE )=14.875 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1635.692 E(kin)=800.343 temperature=998.144 | | Etotal =835.348 grad(E)=66.188 E(BOND)=284.778 E(ANGL)=370.789 | | E(IMPR)=81.945 E(VDW )=36.633 E(CDIH)=42.874 E(NOE )=18.330 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1622.443 E(kin)=831.428 temperature=1036.911 | | Etotal =791.015 grad(E)=61.860 E(BOND)=240.568 E(ANGL)=353.194 | | E(IMPR)=99.941 E(VDW )=36.413 E(CDIH)=47.169 E(NOE )=13.731 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1665.165 E(kin)=830.683 temperature=1035.982 | | Etotal =834.482 grad(E)=65.282 E(BOND)=278.101 E(ANGL)=364.667 | | E(IMPR)=95.083 E(VDW )=35.902 E(CDIH)=41.572 E(NOE )=19.158 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1625.982 E(kin)=823.998 temperature=1027.644 | | Etotal =801.984 grad(E)=65.746 E(BOND)=235.305 E(ANGL)=383.421 | | E(IMPR)=83.963 E(VDW )=34.054 E(CDIH)=39.867 E(NOE )=25.374 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1656.583 E(kin)=773.504 temperature=964.671 | | Etotal =883.079 grad(E)=67.438 E(BOND)=290.174 E(ANGL)=398.865 | | E(IMPR)=100.059 E(VDW )=35.795 E(CDIH)=37.777 E(NOE )=20.409 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1646.095 E(kin)=783.475 temperature=977.106 | | Etotal =862.620 grad(E)=68.136 E(BOND)=293.297 E(ANGL)=406.881 | | E(IMPR)=76.086 E(VDW )=33.457 E(CDIH)=36.457 E(NOE )=16.442 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1612.808 E(kin)=822.214 temperature=1025.420 | | Etotal =790.594 grad(E)=63.093 E(BOND)=243.588 E(ANGL)=378.535 | | E(IMPR)=76.681 E(VDW )=33.402 E(CDIH)=41.594 E(NOE )=16.794 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1626.562 E(kin)=794.872 temperature=991.320 | | Etotal =831.690 grad(E)=66.502 E(BOND)=294.923 E(ANGL)=330.064 | | E(IMPR)=94.099 E(VDW )=33.289 E(CDIH)=50.936 E(NOE )=28.378 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1668.966 E(kin)=784.335 temperature=978.179 | | Etotal =884.632 grad(E)=66.197 E(BOND)=256.149 E(ANGL)=406.494 | | E(IMPR)=108.202 E(VDW )=31.918 E(CDIH)=57.912 E(NOE )=23.957 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1632.593 E(kin)=787.223 temperature=981.781 | | Etotal =845.370 grad(E)=65.954 E(BOND)=280.460 E(ANGL)=394.963 | | E(IMPR)=67.652 E(VDW )=29.508 E(CDIH)=57.858 E(NOE )=14.929 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1621.782 E(kin)=818.224 temperature=1020.443 | | Etotal =803.559 grad(E)=62.726 E(BOND)=256.985 E(ANGL)=387.713 | | E(IMPR)=66.676 E(VDW )=28.470 E(CDIH)=42.226 E(NOE )=21.489 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1641.110 E(kin)=802.334 temperature=1000.627 | | Etotal =838.776 grad(E)=67.408 E(BOND)=285.550 E(ANGL)=373.730 | | E(IMPR)=80.322 E(VDW )=25.956 E(CDIH)=43.213 E(NOE )=30.006 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1610.715 E(kin)=808.419 temperature=1008.215 | | Etotal =802.297 grad(E)=62.470 E(BOND)=228.182 E(ANGL)=389.965 | | E(IMPR)=87.214 E(VDW )=22.927 E(CDIH)=38.676 E(NOE )=35.332 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1601.116 E(kin)=842.026 temperature=1050.129 | | Etotal =759.090 grad(E)=65.147 E(BOND)=247.437 E(ANGL)=333.564 | | E(IMPR)=83.230 E(VDW )=24.338 E(CDIH)=39.875 E(NOE )=30.647 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1604.560 E(kin)=815.151 temperature=1016.611 | | Etotal =789.408 grad(E)=63.317 E(BOND)=250.615 E(ANGL)=366.704 | | E(IMPR)=73.819 E(VDW )=26.523 E(CDIH)=43.786 E(NOE )=27.961 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1607.990 E(kin)=808.870 temperature=1008.778 | | Etotal =799.120 grad(E)=66.030 E(BOND)=249.213 E(ANGL)=367.797 | | E(IMPR)=90.793 E(VDW )=26.194 E(CDIH)=47.634 E(NOE )=17.489 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1619.254 E(kin)=786.458 temperature=980.826 | | Etotal =832.797 grad(E)=66.353 E(BOND)=308.132 E(ANGL)=362.505 | | E(IMPR)=61.140 E(VDW )=26.335 E(CDIH)=48.662 E(NOE )=26.023 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1609.552 E(kin)=788.901 temperature=983.873 | | Etotal =820.651 grad(E)=64.493 E(BOND)=260.698 E(ANGL)=366.116 | | E(IMPR)=107.974 E(VDW )=25.941 E(CDIH)=46.875 E(NOE )=13.048 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1617.001 E(kin)=808.273 temperature=1008.033 | | Etotal =808.728 grad(E)=66.306 E(BOND)=247.163 E(ANGL)=374.918 | | E(IMPR)=84.908 E(VDW )=23.660 E(CDIH)=50.431 E(NOE )=27.648 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1619.002 E(kin)=806.568 temperature=1005.907 | | Etotal =812.434 grad(E)=63.641 E(BOND)=253.912 E(ANGL)=380.396 | | E(IMPR)=76.470 E(VDW )=22.016 E(CDIH)=52.866 E(NOE )=26.774 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1634.841 E(kin)=787.506 temperature=982.134 | | Etotal =847.335 grad(E)=65.169 E(BOND)=283.373 E(ANGL)=371.824 | | E(IMPR)=99.188 E(VDW )=22.531 E(CDIH)=48.907 E(NOE )=21.513 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1642.569 E(kin)=787.086 temperature=981.610 | | Etotal =855.483 grad(E)=68.086 E(BOND)=282.790 E(ANGL)=388.080 | | E(IMPR)=87.205 E(VDW )=21.087 E(CDIH)=61.006 E(NOE )=15.315 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1633.106 E(kin)=802.324 temperature=1000.614 | | Etotal =830.782 grad(E)=66.994 E(BOND)=261.933 E(ANGL)=399.373 | | E(IMPR)=85.924 E(VDW )=19.998 E(CDIH)=51.578 E(NOE )=11.976 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1617.120 E(kin)=817.341 temperature=1019.343 | | Etotal =799.779 grad(E)=65.422 E(BOND)=282.299 E(ANGL)=347.969 | | E(IMPR)=92.825 E(VDW )=19.065 E(CDIH)=46.770 E(NOE )=10.850 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1636.732 E(kin)=802.874 temperature=1001.301 | | Etotal =833.857 grad(E)=68.115 E(BOND)=290.011 E(ANGL)=380.327 | | E(IMPR)=78.011 E(VDW )=20.632 E(CDIH)=51.807 E(NOE )=13.070 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1644.378 E(kin)=817.688 temperature=1019.775 | | Etotal =826.690 grad(E)=66.995 E(BOND)=268.051 E(ANGL)=397.366 | | E(IMPR)=70.719 E(VDW )=19.003 E(CDIH)=56.295 E(NOE )=15.255 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1640.175 E(kin)=822.574 temperature=1025.869 | | Etotal =817.601 grad(E)=62.139 E(BOND)=255.139 E(ANGL)=376.553 | | E(IMPR)=90.894 E(VDW )=20.066 E(CDIH)=53.804 E(NOE )=21.145 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1677.035 E(kin)=796.020 temperature=992.752 | | Etotal =881.015 grad(E)=68.480 E(BOND)=297.748 E(ANGL)=406.003 | | E(IMPR)=74.538 E(VDW )=21.921 E(CDIH)=60.362 E(NOE )=20.443 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1644.357 E(kin)=826.236 temperature=1030.435 | | Etotal =818.121 grad(E)=63.531 E(BOND)=237.359 E(ANGL)=402.817 | | E(IMPR)=74.506 E(VDW )=23.118 E(CDIH)=64.485 E(NOE )=15.835 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1626.125 E(kin)=827.683 temperature=1032.241 | | Etotal =798.442 grad(E)=62.372 E(BOND)=265.531 E(ANGL)=357.941 | | E(IMPR)=79.639 E(VDW )=22.695 E(CDIH)=56.535 E(NOE )=16.101 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1639.256 E(kin)=826.898 temperature=1031.262 | | Etotal =812.357 grad(E)=63.043 E(BOND)=237.940 E(ANGL)=387.213 | | E(IMPR)=100.172 E(VDW )=21.449 E(CDIH)=54.290 E(NOE )=11.295 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1637.789 E(kin)=803.291 temperature=1001.820 | | Etotal =834.498 grad(E)=65.092 E(BOND)=281.213 E(ANGL)=393.655 | | E(IMPR)=72.970 E(VDW )=19.537 E(CDIH)=57.839 E(NOE )=9.286 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1642.085 E(kin)=787.169 temperature=981.713 | | Etotal =854.916 grad(E)=66.699 E(BOND)=295.148 E(ANGL)=381.884 | | E(IMPR)=72.871 E(VDW )=19.577 E(CDIH)=67.405 E(NOE )=18.030 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1642.990 E(kin)=798.426 temperature=995.752 | | Etotal =844.564 grad(E)=65.508 E(BOND)=296.018 E(ANGL)=349.706 | | E(IMPR)=86.690 E(VDW )=21.135 E(CDIH)=71.681 E(NOE )=19.335 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1657.568 E(kin)=785.512 temperature=979.647 | | Etotal =872.056 grad(E)=69.196 E(BOND)=303.298 E(ANGL)=388.253 | | E(IMPR)=88.736 E(VDW )=20.309 E(CDIH)=60.622 E(NOE )=10.837 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1636.754 E(kin)=816.396 temperature=1018.163 | | Etotal =820.359 grad(E)=65.548 E(BOND)=286.119 E(ANGL)=346.989 | | E(IMPR)=86.774 E(VDW )=20.359 E(CDIH)=56.018 E(NOE )=24.100 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1632.143 E(kin)=779.333 temperature=971.941 | | Etotal =852.810 grad(E)=64.713 E(BOND)=246.689 E(ANGL)=416.524 | | E(IMPR)=90.174 E(VDW )=21.031 E(CDIH)=55.666 E(NOE )=22.726 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1652.186 E(kin)=781.467 temperature=974.602 | | Etotal =870.719 grad(E)=70.671 E(BOND)=309.213 E(ANGL)=391.178 | | E(IMPR)=81.875 E(VDW )=20.182 E(CDIH)=49.497 E(NOE )=18.775 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1620.333 E(kin)=781.075 temperature=974.113 | | Etotal =839.259 grad(E)=67.885 E(BOND)=286.659 E(ANGL)=386.410 | | E(IMPR)=80.283 E(VDW )=19.784 E(CDIH)=50.478 E(NOE )=15.644 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1625.354 E(kin)=831.411 temperature=1036.890 | | Etotal =793.942 grad(E)=64.025 E(BOND)=257.394 E(ANGL)=375.995 | | E(IMPR)=71.262 E(VDW )=18.931 E(CDIH)=52.607 E(NOE )=17.754 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1628.952 E(kin)=831.903 temperature=1037.503 | | Etotal =797.049 grad(E)=66.271 E(BOND)=264.137 E(ANGL)=343.386 | | E(IMPR)=91.342 E(VDW )=20.378 E(CDIH)=61.885 E(NOE )=15.921 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1649.518 E(kin)=791.499 temperature=987.113 | | Etotal =858.020 grad(E)=67.225 E(BOND)=297.925 E(ANGL)=367.621 | | E(IMPR)=79.485 E(VDW )=21.198 E(CDIH)=71.239 E(NOE )=20.551 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1631.879 E(kin)=763.908 temperature=952.703 | | Etotal =867.972 grad(E)=67.266 E(BOND)=284.228 E(ANGL)=389.270 | | E(IMPR)=71.968 E(VDW )=20.446 E(CDIH)=73.188 E(NOE )=28.872 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1646.369 E(kin)=801.126 temperature=999.120 | | Etotal =845.243 grad(E)=67.890 E(BOND)=266.155 E(ANGL)=412.897 | | E(IMPR)=68.730 E(VDW )=21.995 E(CDIH)=54.939 E(NOE )=20.526 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1624.492 E(kin)=816.701 temperature=1018.544 | | Etotal =807.791 grad(E)=67.967 E(BOND)=272.291 E(ANGL)=367.289 | | E(IMPR)=78.978 E(VDW )=21.594 E(CDIH)=47.782 E(NOE )=19.856 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1639.117 E(kin)=785.439 temperature=979.556 | | Etotal =853.678 grad(E)=67.687 E(BOND)=267.996 E(ANGL)=408.949 | | E(IMPR)=90.254 E(VDW )=22.169 E(CDIH)=47.812 E(NOE )=16.497 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1662.805 E(kin)=787.168 temperature=981.712 | | Etotal =875.637 grad(E)=68.569 E(BOND)=294.003 E(ANGL)=400.769 | | E(IMPR)=68.549 E(VDW )=21.652 E(CDIH)=60.153 E(NOE )=30.510 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1622.090 E(kin)=789.746 temperature=984.928 | | Etotal =832.344 grad(E)=68.402 E(BOND)=273.462 E(ANGL)=395.015 | | E(IMPR)=66.500 E(VDW )=21.077 E(CDIH)=52.923 E(NOE )=23.368 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1621.602 E(kin)=778.220 temperature=970.553 | | Etotal =843.382 grad(E)=67.738 E(BOND)=283.520 E(ANGL)=371.737 | | E(IMPR)=86.762 E(VDW )=20.041 E(CDIH)=44.506 E(NOE )=36.816 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1632.283 E(kin)=794.740 temperature=991.156 | | Etotal =837.543 grad(E)=67.616 E(BOND)=292.727 E(ANGL)=357.537 | | E(IMPR)=87.145 E(VDW )=21.397 E(CDIH)=57.575 E(NOE )=21.163 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1652.961 E(kin)=836.573 temperature=1043.328 | | Etotal =816.388 grad(E)=66.547 E(BOND)=269.465 E(ANGL)=362.435 | | E(IMPR)=80.583 E(VDW )=21.653 E(CDIH)=59.810 E(NOE )=22.441 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1631.867 E(kin)=790.111 temperature=985.382 | | Etotal =841.757 grad(E)=68.158 E(BOND)=287.490 E(ANGL)=385.696 | | E(IMPR)=79.442 E(VDW )=19.663 E(CDIH)=49.544 E(NOE )=19.922 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1616.268 E(kin)=760.233 temperature=948.120 | | Etotal =856.036 grad(E)=68.720 E(BOND)=300.681 E(ANGL)=390.132 | | E(IMPR)=84.473 E(VDW )=19.089 E(CDIH)=39.630 E(NOE )=22.030 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1601.185 E(kin)=806.599 temperature=1005.946 | | Etotal =794.586 grad(E)=69.120 E(BOND)=315.982 E(ANGL)=349.848 | | E(IMPR)=63.310 E(VDW )=18.763 E(CDIH)=34.910 E(NOE )=11.773 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1609.322 E(kin)=743.858 temperature=927.699 | | Etotal =865.464 grad(E)=70.153 E(BOND)=298.319 E(ANGL)=407.646 | | E(IMPR)=79.619 E(VDW )=18.975 E(CDIH)=46.837 E(NOE )=14.069 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1602.105 E(kin)=827.539 temperature=1032.061 | | Etotal =774.566 grad(E)=66.113 E(BOND)=259.804 E(ANGL)=371.310 | | E(IMPR)=63.510 E(VDW )=20.880 E(CDIH)=40.830 E(NOE )=18.231 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1585.470 E(kin)=817.568 temperature=1019.626 | | Etotal =767.902 grad(E)=62.299 E(BOND)=258.726 E(ANGL)=349.733 | | E(IMPR)=81.822 E(VDW )=21.792 E(CDIH)=34.841 E(NOE )=20.987 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1599.222 E(kin)=800.043 temperature=997.770 | | Etotal =799.178 grad(E)=66.417 E(BOND)=262.958 E(ANGL)=381.145 | | E(IMPR)=71.205 E(VDW )=22.518 E(CDIH)=32.429 E(NOE )=28.923 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1623.946 E(kin)=808.989 temperature=1008.927 | | Etotal =814.957 grad(E)=66.794 E(BOND)=261.315 E(ANGL)=368.436 | | E(IMPR)=95.485 E(VDW )=22.998 E(CDIH)=44.302 E(NOE )=22.421 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1651.485 E(kin)=823.851 temperature=1027.462 | | Etotal =827.634 grad(E)=66.987 E(BOND)=291.309 E(ANGL)=348.535 | | E(IMPR)=92.832 E(VDW )=24.744 E(CDIH)=51.179 E(NOE )=19.036 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1627.464 E(kin)=791.689 temperature=987.350 | | Etotal =835.776 grad(E)=66.520 E(BOND)=274.188 E(ANGL)=383.960 | | E(IMPR)=70.781 E(VDW )=26.642 E(CDIH)=45.057 E(NOE )=35.145 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1643.196 E(kin)=781.747 temperature=974.951 | | Etotal =861.449 grad(E)=69.030 E(BOND)=283.158 E(ANGL)=394.239 | | E(IMPR)=86.093 E(VDW )=24.877 E(CDIH)=49.334 E(NOE )=23.749 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1650.068 E(kin)=792.264 temperature=988.068 | | Etotal =857.804 grad(E)=68.068 E(BOND)=280.988 E(ANGL)=410.966 | | E(IMPR)=76.742 E(VDW )=21.256 E(CDIH)=39.672 E(NOE )=28.181 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1595.790 E(kin)=808.797 temperature=1008.687 | | Etotal =786.993 grad(E)=64.867 E(BOND)=263.004 E(ANGL)=363.720 | | E(IMPR)=73.729 E(VDW )=19.879 E(CDIH)=52.224 E(NOE )=14.436 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1621.806 E(kin)=784.745 temperature=978.690 | | Etotal =837.061 grad(E)=66.962 E(BOND)=304.372 E(ANGL)=385.168 | | E(IMPR)=65.270 E(VDW )=18.668 E(CDIH)=44.803 E(NOE )=18.780 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1604.634 E(kin)=782.538 temperature=975.938 | | Etotal =822.096 grad(E)=66.569 E(BOND)=262.830 E(ANGL)=384.358 | | E(IMPR)=93.670 E(VDW )=17.670 E(CDIH)=48.223 E(NOE )=15.346 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1617.539 E(kin)=852.457 temperature=1063.138 | | Etotal =765.081 grad(E)=62.634 E(BOND)=257.755 E(ANGL)=331.085 | | E(IMPR)=84.458 E(VDW )=17.361 E(CDIH)=55.255 E(NOE )=19.167 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1593.266 E(kin)=780.767 temperature=973.729 | | Etotal =812.499 grad(E)=67.413 E(BOND)=312.356 E(ANGL)=319.619 | | E(IMPR)=95.586 E(VDW )=17.773 E(CDIH)=43.655 E(NOE )=23.510 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1597.884 E(kin)=793.714 temperature=989.876 | | Etotal =804.170 grad(E)=66.975 E(BOND)=287.384 E(ANGL)=363.494 | | E(IMPR)=74.249 E(VDW )=17.311 E(CDIH)=43.276 E(NOE )=18.456 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1616.189 E(kin)=834.105 temperature=1040.250 | | Etotal =782.084 grad(E)=64.113 E(BOND)=249.905 E(ANGL)=372.432 | | E(IMPR)=77.322 E(VDW )=17.417 E(CDIH)=42.765 E(NOE )=22.243 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1631.413 E(kin)=764.128 temperature=952.978 | | Etotal =867.285 grad(E)=69.054 E(BOND)=299.541 E(ANGL)=399.557 | | E(IMPR)=76.992 E(VDW )=19.710 E(CDIH)=48.404 E(NOE )=23.080 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1621.107 E(kin)=812.292 temperature=1013.046 | | Etotal =808.814 grad(E)=65.309 E(BOND)=245.225 E(ANGL)=385.921 | | E(IMPR)=76.693 E(VDW )=22.686 E(CDIH)=43.840 E(NOE )=34.450 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1634.555 E(kin)=818.138 temperature=1020.336 | | Etotal =816.417 grad(E)=66.221 E(BOND)=283.399 E(ANGL)=350.210 | | E(IMPR)=88.840 E(VDW )=24.342 E(CDIH)=49.019 E(NOE )=20.606 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1637.659 E(kin)=751.230 temperature=936.892 | | Etotal =886.429 grad(E)=68.050 E(BOND)=244.744 E(ANGL)=446.208 | | E(IMPR)=97.316 E(VDW )=24.264 E(CDIH)=51.084 E(NOE )=22.812 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1620.258 E(kin)=778.166 temperature=970.486 | | Etotal =842.092 grad(E)=66.592 E(BOND)=302.858 E(ANGL)=376.991 | | E(IMPR)=64.592 E(VDW )=23.177 E(CDIH)=58.532 E(NOE )=15.942 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1649.655 E(kin)=790.426 temperature=985.775 | | Etotal =859.229 grad(E)=68.124 E(BOND)=258.650 E(ANGL)=395.063 | | E(IMPR)=119.273 E(VDW )=20.577 E(CDIH)=45.964 E(NOE )=19.703 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1616.642 E(kin)=773.010 temperature=964.055 | | Etotal =843.632 grad(E)=66.851 E(BOND)=275.563 E(ANGL)=341.018 | | E(IMPR)=132.262 E(VDW )=20.516 E(CDIH)=51.529 E(NOE )=22.745 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1617.497 E(kin)=791.542 temperature=987.168 | | Etotal =825.955 grad(E)=65.093 E(BOND)=259.484 E(ANGL)=384.889 | | E(IMPR)=101.976 E(VDW )=21.279 E(CDIH)=46.455 E(NOE )=11.872 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1610.864 E(kin)=825.307 temperature=1029.277 | | Etotal =785.557 grad(E)=64.380 E(BOND)=244.619 E(ANGL)=352.085 | | E(IMPR)=86.205 E(VDW )=22.962 E(CDIH)=61.369 E(NOE )=18.317 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1620.527 E(kin)=779.891 temperature=972.637 | | Etotal =840.635 grad(E)=66.528 E(BOND)=252.445 E(ANGL)=403.102 | | E(IMPR)=96.513 E(VDW )=23.604 E(CDIH)=43.015 E(NOE )=21.956 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1612.805 E(kin)=782.734 temperature=976.183 | | Etotal =830.071 grad(E)=67.532 E(BOND)=263.502 E(ANGL)=388.334 | | E(IMPR)=82.276 E(VDW )=23.028 E(CDIH)=45.623 E(NOE )=27.308 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1627.971 E(kin)=795.125 temperature=991.636 | | Etotal =832.845 grad(E)=67.318 E(BOND)=270.183 E(ANGL)=377.869 | | E(IMPR)=101.331 E(VDW )=21.105 E(CDIH)=36.941 E(NOE )=25.416 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1615.736 E(kin)=829.763 temperature=1034.835 | | Etotal =785.973 grad(E)=64.108 E(BOND)=245.776 E(ANGL)=395.482 | | E(IMPR)=72.115 E(VDW )=20.879 E(CDIH)=34.352 E(NOE )=17.369 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1604.394 E(kin)=824.488 temperature=1028.256 | | Etotal =779.906 grad(E)=65.111 E(BOND)=257.696 E(ANGL)=378.978 | | E(IMPR)=74.201 E(VDW )=19.521 E(CDIH)=33.116 E(NOE )=16.393 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1611.575 E(kin)=765.501 temperature=954.691 | | Etotal =846.073 grad(E)=68.801 E(BOND)=286.205 E(ANGL)=385.968 | | E(IMPR)=82.387 E(VDW )=21.643 E(CDIH)=50.774 E(NOE )=19.095 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1612.672 E(kin)=818.974 temperature=1021.379 | | Etotal =793.698 grad(E)=67.538 E(BOND)=272.433 E(ANGL)=376.762 | | E(IMPR)=68.434 E(VDW )=22.352 E(CDIH)=41.944 E(NOE )=11.773 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1596.986 E(kin)=765.847 temperature=955.123 | | Etotal =831.138 grad(E)=68.344 E(BOND)=277.135 E(ANGL)=379.759 | | E(IMPR)=90.976 E(VDW )=20.737 E(CDIH)=38.715 E(NOE )=23.816 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1640.170 E(kin)=793.139 temperature=989.159 | | Etotal =847.031 grad(E)=71.725 E(BOND)=337.684 E(ANGL)=369.757 | | E(IMPR)=69.245 E(VDW )=23.029 E(CDIH)=36.340 E(NOE )=10.976 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1623.678 E(kin)=792.363 temperature=988.191 | | Etotal =831.315 grad(E)=68.853 E(BOND)=313.098 E(ANGL)=356.942 | | E(IMPR)=78.871 E(VDW )=26.780 E(CDIH)=32.989 E(NOE )=22.634 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1633.531 E(kin)=795.848 temperature=992.538 | | Etotal =837.682 grad(E)=70.148 E(BOND)=296.385 E(ANGL)=387.480 | | E(IMPR)=65.299 E(VDW )=27.397 E(CDIH)=34.347 E(NOE )=26.775 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1626.124 E(kin)=819.885 temperature=1022.515 | | Etotal =806.239 grad(E)=66.116 E(BOND)=258.229 E(ANGL)=386.725 | | E(IMPR)=70.155 E(VDW )=28.151 E(CDIH)=37.414 E(NOE )=25.565 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1652.053 E(kin)=803.839 temperature=1002.504 | | Etotal =848.213 grad(E)=69.230 E(BOND)=284.529 E(ANGL)=382.407 | | E(IMPR)=90.677 E(VDW )=28.168 E(CDIH)=37.352 E(NOE )=25.080 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1620.828 E(kin)=762.529 temperature=950.984 | | Etotal =858.300 grad(E)=70.147 E(BOND)=288.544 E(ANGL)=396.872 | | E(IMPR)=89.153 E(VDW )=26.599 E(CDIH)=37.344 E(NOE )=19.787 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1608.430 E(kin)=804.637 temperature=1003.499 | | Etotal =803.793 grad(E)=66.806 E(BOND)=244.904 E(ANGL)=384.990 | | E(IMPR)=92.950 E(VDW )=27.274 E(CDIH)=38.708 E(NOE )=14.967 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1596.955 E(kin)=839.345 temperature=1046.785 | | Etotal =757.610 grad(E)=68.339 E(BOND)=285.107 E(ANGL)=329.862 | | E(IMPR)=72.806 E(VDW )=25.369 E(CDIH)=32.476 E(NOE )=11.989 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1624.614 E(kin)=830.256 temperature=1035.450 | | Etotal =794.358 grad(E)=68.621 E(BOND)=283.372 E(ANGL)=350.075 | | E(IMPR)=87.723 E(VDW )=22.303 E(CDIH)=34.806 E(NOE )=16.079 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1619.178 E(kin)=790.220 temperature=985.518 | | Etotal =828.958 grad(E)=66.352 E(BOND)=271.943 E(ANGL)=422.100 | | E(IMPR)=67.514 E(VDW )=21.426 E(CDIH)=28.042 E(NOE )=17.933 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1594.268 E(kin)=802.338 temperature=1000.632 | | Etotal =791.930 grad(E)=67.900 E(BOND)=294.462 E(ANGL)=356.183 | | E(IMPR)=78.585 E(VDW )=19.825 E(CDIH)=26.436 E(NOE )=16.439 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1613.922 E(kin)=830.422 temperature=1035.656 | | Etotal =783.500 grad(E)=68.179 E(BOND)=268.122 E(ANGL)=364.204 | | E(IMPR)=85.138 E(VDW )=17.240 E(CDIH)=27.352 E(NOE )=21.444 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1602.994 E(kin)=814.580 temperature=1015.899 | | Etotal =788.414 grad(E)=66.695 E(BOND)=244.132 E(ANGL)=399.760 | | E(IMPR)=65.994 E(VDW )=16.727 E(CDIH)=28.490 E(NOE )=33.311 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1595.286 E(kin)=802.637 temperature=1001.004 | | Etotal =792.650 grad(E)=66.950 E(BOND)=281.465 E(ANGL)=386.382 | | E(IMPR)=58.718 E(VDW )=17.081 E(CDIH)=32.351 E(NOE )=16.653 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1612.634 E(kin)=801.227 temperature=999.246 | | Etotal =811.408 grad(E)=69.344 E(BOND)=288.623 E(ANGL)=366.692 | | E(IMPR)=87.651 E(VDW )=15.447 E(CDIH)=37.382 E(NOE )=15.613 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1608.520 E(kin)=814.361 temperature=1015.625 | | Etotal =794.159 grad(E)=69.304 E(BOND)=269.002 E(ANGL)=389.084 | | E(IMPR)=72.800 E(VDW )=15.145 E(CDIH)=33.680 E(NOE )=14.447 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1614.941 E(kin)=773.090 temperature=964.155 | | Etotal =841.851 grad(E)=69.973 E(BOND)=279.510 E(ANGL)=389.209 | | E(IMPR)=102.577 E(VDW )=15.197 E(CDIH)=36.235 E(NOE )=19.123 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1604.715 E(kin)=812.158 temperature=1012.879 | | Etotal =792.557 grad(E)=68.404 E(BOND)=272.588 E(ANGL)=358.784 | | E(IMPR)=93.718 E(VDW )=16.322 E(CDIH)=33.533 E(NOE )=17.613 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1612.544 E(kin)=809.277 temperature=1009.286 | | Etotal =803.266 grad(E)=68.389 E(BOND)=273.984 E(ANGL)=366.053 | | E(IMPR)=93.037 E(VDW )=16.667 E(CDIH)=33.725 E(NOE )=19.801 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1587.719 E(kin)=770.930 temperature=961.461 | | Etotal =816.789 grad(E)=69.539 E(BOND)=285.834 E(ANGL)=379.620 | | E(IMPR)=87.582 E(VDW )=17.711 E(CDIH)=33.481 E(NOE )=12.561 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1603.618 E(kin)=801.943 temperature=1000.139 | | Etotal =801.675 grad(E)=66.805 E(BOND)=282.870 E(ANGL)=361.685 | | E(IMPR)=86.107 E(VDW )=17.396 E(CDIH)=34.887 E(NOE )=18.731 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1630.881 E(kin)=831.006 temperature=1036.384 | | Etotal =799.875 grad(E)=65.575 E(BOND)=280.359 E(ANGL)=351.260 | | E(IMPR)=80.918 E(VDW )=16.451 E(CDIH)=30.482 E(NOE )=40.404 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1614.095 E(kin)=759.223 temperature=946.861 | | Etotal =854.872 grad(E)=70.534 E(BOND)=289.974 E(ANGL)=381.928 | | E(IMPR)=119.562 E(VDW )=18.062 E(CDIH)=25.508 E(NOE )=19.839 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1602.432 E(kin)=820.873 temperature=1023.748 | | Etotal =781.559 grad(E)=66.263 E(BOND)=282.624 E(ANGL)=368.447 | | E(IMPR)=66.682 E(VDW )=19.396 E(CDIH)=27.208 E(NOE )=17.202 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1625.038 E(kin)=815.900 temperature=1017.545 | | Etotal =809.138 grad(E)=70.569 E(BOND)=286.443 E(ANGL)=384.466 | | E(IMPR)=72.954 E(VDW )=20.167 E(CDIH)=30.986 E(NOE )=14.122 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1625.574 E(kin)=812.128 temperature=1012.841 | | Etotal =813.446 grad(E)=67.703 E(BOND)=289.582 E(ANGL)=369.515 | | E(IMPR)=85.652 E(VDW )=17.797 E(CDIH)=35.362 E(NOE )=15.538 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1587.464 E(kin)=837.359 temperature=1044.307 | | Etotal =750.105 grad(E)=66.545 E(BOND)=266.994 E(ANGL)=337.761 | | E(IMPR)=82.597 E(VDW )=16.462 E(CDIH)=27.754 E(NOE )=18.537 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1591.737 E(kin)=840.153 temperature=1047.793 | | Etotal =751.583 grad(E)=65.281 E(BOND)=269.481 E(ANGL)=347.834 | | E(IMPR)=69.022 E(VDW )=16.471 E(CDIH)=28.255 E(NOE )=20.519 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2712.027 E(kin)=794.065 temperature=990.314 | | Etotal =1917.963 grad(E)=157.529 E(BOND)=285.156 E(ANGL)=908.447 | | E(IMPR)=656.905 E(VDW )=16.781 E(CDIH)=29.515 E(NOE )=21.159 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1810.245 E(kin)=841.173 temperature=1049.065 | | Etotal =969.072 grad(E)=108.853 E(BOND)=326.769 E(ANGL)=396.182 | | E(IMPR)=179.733 E(VDW )=16.368 E(CDIH)=31.738 E(NOE )=18.283 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1734.104 E(kin)=787.866 temperature=982.583 | | Etotal =946.238 grad(E)=102.498 E(BOND)=299.072 E(ANGL)=419.124 | | E(IMPR)=161.994 E(VDW )=15.866 E(CDIH)=35.122 E(NOE )=15.059 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1741.994 E(kin)=802.150 temperature=1000.397 | | Etotal =939.844 grad(E)=105.629 E(BOND)=312.254 E(ANGL)=375.326 | | E(IMPR)=184.474 E(VDW )=15.767 E(CDIH)=31.648 E(NOE )=20.375 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1730.338 E(kin)=785.679 temperature=979.856 | | Etotal =944.659 grad(E)=97.950 E(BOND)=299.852 E(ANGL)=432.165 | | E(IMPR)=136.778 E(VDW )=16.009 E(CDIH)=40.093 E(NOE )=19.763 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1745.686 E(kin)=807.016 temperature=1006.466 | | Etotal =938.670 grad(E)=102.460 E(BOND)=275.655 E(ANGL)=429.024 | | E(IMPR)=163.630 E(VDW )=15.008 E(CDIH)=31.137 E(NOE )=24.216 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1753.287 E(kin)=779.875 temperature=972.618 | | Etotal =973.412 grad(E)=109.171 E(BOND)=274.047 E(ANGL)=454.420 | | E(IMPR)=170.817 E(VDW )=13.976 E(CDIH)=41.075 E(NOE )=19.076 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1717.919 E(kin)=800.466 temperature=998.297 | | Etotal =917.454 grad(E)=106.212 E(BOND)=320.884 E(ANGL)=393.243 | | E(IMPR)=148.040 E(VDW )=13.262 E(CDIH)=23.094 E(NOE )=18.931 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1726.167 E(kin)=828.517 temperature=1033.281 | | Etotal =897.650 grad(E)=101.850 E(BOND)=299.827 E(ANGL)=414.978 | | E(IMPR)=121.944 E(VDW )=13.392 E(CDIH)=26.587 E(NOE )=20.921 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1708.925 E(kin)=848.041 temperature=1057.630 | | Etotal =860.884 grad(E)=98.428 E(BOND)=296.645 E(ANGL)=381.125 | | E(IMPR)=124.099 E(VDW )=12.768 E(CDIH)=23.722 E(NOE )=22.525 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1719.705 E(kin)=802.884 temperature=1001.312 | | Etotal =916.822 grad(E)=108.418 E(BOND)=297.942 E(ANGL)=433.257 | | E(IMPR)=126.500 E(VDW )=13.731 E(CDIH)=28.739 E(NOE )=16.652 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1727.898 E(kin)=801.841 temperature=1000.011 | | Etotal =926.058 grad(E)=103.054 E(BOND)=295.367 E(ANGL)=446.323 | | E(IMPR)=118.895 E(VDW )=15.556 E(CDIH)=31.524 E(NOE )=18.393 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1723.342 E(kin)=802.344 temperature=1000.639 | | Etotal =920.998 grad(E)=102.119 E(BOND)=338.439 E(ANGL)=413.276 | | E(IMPR)=106.394 E(VDW )=16.195 E(CDIH)=34.234 E(NOE )=12.460 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1705.774 E(kin)=824.557 temperature=1028.342 | | Etotal =881.218 grad(E)=97.683 E(BOND)=277.206 E(ANGL)=420.874 | | E(IMPR)=108.302 E(VDW )=16.565 E(CDIH)=32.950 E(NOE )=25.320 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1715.942 E(kin)=840.395 temperature=1048.094 | | Etotal =875.547 grad(E)=101.028 E(BOND)=284.648 E(ANGL)=424.106 | | E(IMPR)=102.975 E(VDW )=16.389 E(CDIH)=28.304 E(NOE )=19.124 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1698.323 E(kin)=809.496 temperature=1009.559 | | Etotal =888.827 grad(E)=95.685 E(BOND)=252.859 E(ANGL)=443.277 | | E(IMPR)=128.497 E(VDW )=16.158 E(CDIH)=33.933 E(NOE )=14.103 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1719.291 E(kin)=864.949 temperature=1078.716 | | Etotal =854.342 grad(E)=99.761 E(BOND)=274.580 E(ANGL)=395.339 | | E(IMPR)=113.565 E(VDW )=16.687 E(CDIH)=39.674 E(NOE )=14.497 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1726.391 E(kin)=790.471 temperature=985.831 | | Etotal =935.920 grad(E)=105.027 E(BOND)=307.589 E(ANGL)=428.575 | | E(IMPR)=123.414 E(VDW )=16.142 E(CDIH)=43.196 E(NOE )=17.004 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1716.978 E(kin)=803.443 temperature=1002.009 | | Etotal =913.535 grad(E)=101.714 E(BOND)=308.629 E(ANGL)=421.428 | | E(IMPR)=118.549 E(VDW )=15.464 E(CDIH)=34.961 E(NOE )=14.503 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1707.494 E(kin)=805.410 temperature=1004.463 | | Etotal =902.084 grad(E)=103.194 E(BOND)=315.532 E(ANGL)=397.947 | | E(IMPR)=128.203 E(VDW )=14.741 E(CDIH)=28.928 E(NOE )=16.733 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1722.244 E(kin)=787.947 temperature=982.683 | | Etotal =934.298 grad(E)=105.694 E(BOND)=279.295 E(ANGL)=466.236 | | E(IMPR)=122.281 E(VDW )=15.647 E(CDIH)=34.974 E(NOE )=15.864 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1716.037 E(kin)=818.560 temperature=1020.863 | | Etotal =897.477 grad(E)=100.204 E(BOND)=307.482 E(ANGL)=436.057 | | E(IMPR)=86.522 E(VDW )=15.753 E(CDIH)=36.820 E(NOE )=14.842 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1714.269 E(kin)=836.547 temperature=1043.295 | | Etotal =877.722 grad(E)=103.800 E(BOND)=269.811 E(ANGL)=413.569 | | E(IMPR)=130.808 E(VDW )=14.947 E(CDIH)=32.722 E(NOE )=15.864 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1711.255 E(kin)=839.170 temperature=1046.566 | | Etotal =872.085 grad(E)=99.554 E(BOND)=259.781 E(ANGL)=422.776 | | E(IMPR)=129.012 E(VDW )=13.900 E(CDIH)=34.522 E(NOE )=12.094 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1718.355 E(kin)=783.242 temperature=976.817 | | Etotal =935.113 grad(E)=106.199 E(BOND)=341.800 E(ANGL)=402.208 | | E(IMPR)=133.273 E(VDW )=13.735 E(CDIH)=32.191 E(NOE )=11.905 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1704.221 E(kin)=779.862 temperature=972.601 | | Etotal =924.359 grad(E)=103.752 E(BOND)=317.048 E(ANGL)=402.744 | | E(IMPR)=127.707 E(VDW )=13.775 E(CDIH)=45.912 E(NOE )=17.172 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1708.524 E(kin)=808.895 temperature=1008.809 | | Etotal =899.630 grad(E)=102.388 E(BOND)=288.544 E(ANGL)=429.826 | | E(IMPR)=108.411 E(VDW )=14.775 E(CDIH)=36.776 E(NOE )=21.298 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1727.198 E(kin)=768.382 temperature=958.283 | | Etotal =958.816 grad(E)=107.710 E(BOND)=316.719 E(ANGL)=455.187 | | E(IMPR)=118.077 E(VDW )=15.431 E(CDIH)=34.488 E(NOE )=18.913 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1719.224 E(kin)=782.234 temperature=975.559 | | Etotal =936.990 grad(E)=102.895 E(BOND)=313.638 E(ANGL)=431.141 | | E(IMPR)=126.253 E(VDW )=15.123 E(CDIH)=36.601 E(NOE )=14.234 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1718.612 E(kin)=841.798 temperature=1049.844 | | Etotal =876.814 grad(E)=105.157 E(BOND)=284.456 E(ANGL)=411.261 | | E(IMPR)=117.912 E(VDW )=16.070 E(CDIH)=33.464 E(NOE )=13.651 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1713.831 E(kin)=814.588 temperature=1015.910 | | Etotal =899.242 grad(E)=101.106 E(BOND)=289.160 E(ANGL)=445.065 | | E(IMPR)=104.791 E(VDW )=15.409 E(CDIH)=30.945 E(NOE )=13.873 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1695.737 E(kin)=796.322 temperature=993.128 | | Etotal =899.415 grad(E)=104.650 E(BOND)=298.562 E(ANGL)=425.075 | | E(IMPR)=116.371 E(VDW )=15.010 E(CDIH)=25.695 E(NOE )=18.702 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1716.069 E(kin)=803.057 temperature=1001.529 | | Etotal =913.012 grad(E)=103.045 E(BOND)=321.195 E(ANGL)=430.757 | | E(IMPR)=104.260 E(VDW )=14.071 E(CDIH)=28.443 E(NOE )=14.286 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1717.301 E(kin)=757.540 temperature=944.762 | | Etotal =959.762 grad(E)=107.664 E(BOND)=300.200 E(ANGL)=455.422 | | E(IMPR)=145.679 E(VDW )=13.700 E(CDIH)=31.370 E(NOE )=13.391 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1741.485 E(kin)=821.768 temperature=1024.863 | | Etotal =919.717 grad(E)=102.866 E(BOND)=308.424 E(ANGL)=422.013 | | E(IMPR)=114.255 E(VDW )=13.007 E(CDIH)=32.828 E(NOE )=29.190 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1703.891 E(kin)=825.517 temperature=1029.539 | | Etotal =878.374 grad(E)=97.836 E(BOND)=294.636 E(ANGL)=447.574 | | E(IMPR)=75.005 E(VDW )=12.615 E(CDIH)=24.464 E(NOE )=24.079 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1710.955 E(kin)=784.583 temperature=978.488 | | Etotal =926.372 grad(E)=102.172 E(BOND)=300.676 E(ANGL)=455.166 | | E(IMPR)=111.972 E(VDW )=12.958 E(CDIH)=25.896 E(NOE )=19.705 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1690.574 E(kin)=848.528 temperature=1058.238 | | Etotal =842.046 grad(E)=96.528 E(BOND)=279.138 E(ANGL)=424.318 | | E(IMPR)=79.511 E(VDW )=13.385 E(CDIH)=28.827 E(NOE )=16.867 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1716.237 E(kin)=839.313 temperature=1046.745 | | Etotal =876.924 grad(E)=99.008 E(BOND)=289.714 E(ANGL)=403.880 | | E(IMPR)=112.457 E(VDW )=13.266 E(CDIH)=30.972 E(NOE )=26.636 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1724.253 E(kin)=773.786 temperature=965.024 | | Etotal =950.467 grad(E)=107.231 E(BOND)=286.643 E(ANGL)=461.946 | | E(IMPR)=142.594 E(VDW )=13.048 E(CDIH)=31.121 E(NOE )=15.115 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1704.797 E(kin)=781.104 temperature=974.150 | | Etotal =923.692 grad(E)=102.426 E(BOND)=313.927 E(ANGL)=414.229 | | E(IMPR)=142.445 E(VDW )=13.256 E(CDIH)=30.814 E(NOE )=9.021 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1702.996 E(kin)=813.630 temperature=1014.715 | | Etotal =889.366 grad(E)=98.694 E(BOND)=304.536 E(ANGL)=430.971 | | E(IMPR)=89.708 E(VDW )=13.826 E(CDIH)=32.861 E(NOE )=17.463 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1704.741 E(kin)=796.276 temperature=993.071 | | Etotal =908.465 grad(E)=102.206 E(BOND)=329.220 E(ANGL)=382.732 | | E(IMPR)=128.753 E(VDW )=13.912 E(CDIH)=39.468 E(NOE )=14.380 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1720.316 E(kin)=805.308 temperature=1004.336 | | Etotal =915.007 grad(E)=102.755 E(BOND)=337.175 E(ANGL)=406.438 | | E(IMPR)=109.815 E(VDW )=14.758 E(CDIH)=34.168 E(NOE )=12.654 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1707.804 E(kin)=809.360 temperature=1009.389 | | Etotal =898.444 grad(E)=99.692 E(BOND)=320.720 E(ANGL)=427.852 | | E(IMPR)=80.401 E(VDW )=15.455 E(CDIH)=39.044 E(NOE )=14.972 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1715.620 E(kin)=815.066 temperature=1016.505 | | Etotal =900.554 grad(E)=101.124 E(BOND)=322.636 E(ANGL)=385.661 | | E(IMPR)=128.610 E(VDW )=15.433 E(CDIH)=37.258 E(NOE )=10.957 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1709.619 E(kin)=784.402 temperature=978.262 | | Etotal =925.218 grad(E)=103.057 E(BOND)=310.913 E(ANGL)=435.644 | | E(IMPR)=111.832 E(VDW )=14.732 E(CDIH)=36.355 E(NOE )=15.742 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1706.258 E(kin)=808.189 temperature=1007.929 | | Etotal =898.068 grad(E)=99.191 E(BOND)=311.071 E(ANGL)=418.538 | | E(IMPR)=108.103 E(VDW )=15.337 E(CDIH)=40.489 E(NOE )=4.531 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1735.441 E(kin)=814.684 temperature=1016.029 | | Etotal =920.757 grad(E)=102.924 E(BOND)=316.895 E(ANGL)=446.552 | | E(IMPR)=85.191 E(VDW )=15.479 E(CDIH)=42.524 E(NOE )=14.117 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1721.056 E(kin)=766.792 temperature=956.301 | | Etotal =954.263 grad(E)=101.615 E(BOND)=309.944 E(ANGL)=495.551 | | E(IMPR)=83.937 E(VDW )=15.433 E(CDIH)=39.039 E(NOE )=10.361 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1728.587 E(kin)=779.305 temperature=971.906 | | Etotal =949.282 grad(E)=103.024 E(BOND)=349.858 E(ANGL)=412.685 | | E(IMPR)=122.619 E(VDW )=15.101 E(CDIH)=37.274 E(NOE )=11.744 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1711.821 E(kin)=774.492 temperature=965.904 | | Etotal =937.329 grad(E)=101.414 E(BOND)=319.747 E(ANGL)=451.044 | | E(IMPR)=97.780 E(VDW )=16.191 E(CDIH)=37.646 E(NOE )=14.921 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1715.147 E(kin)=812.931 temperature=1013.842 | | Etotal =902.217 grad(E)=99.212 E(BOND)=304.619 E(ANGL)=437.969 | | E(IMPR)=95.196 E(VDW )=16.256 E(CDIH)=33.075 E(NOE )=15.102 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1701.074 E(kin)=829.138 temperature=1034.055 | | Etotal =871.936 grad(E)=95.978 E(BOND)=278.719 E(ANGL)=415.243 | | E(IMPR)=109.300 E(VDW )=16.896 E(CDIH)=34.473 E(NOE )=17.306 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1720.488 E(kin)=769.186 temperature=959.286 | | Etotal =951.302 grad(E)=102.488 E(BOND)=321.190 E(ANGL)=435.438 | | E(IMPR)=121.138 E(VDW )=16.683 E(CDIH)=40.774 E(NOE )=16.079 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1708.164 E(kin)=822.512 temperature=1025.792 | | Etotal =885.652 grad(E)=102.877 E(BOND)=316.127 E(ANGL)=407.446 | | E(IMPR)=92.265 E(VDW )=17.612 E(CDIH)=37.182 E(NOE )=15.020 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1708.887 E(kin)=793.946 temperature=990.166 | | Etotal =914.940 grad(E)=99.734 E(BOND)=287.878 E(ANGL)=430.403 | | E(IMPR)=123.459 E(VDW )=18.411 E(CDIH)=39.626 E(NOE )=15.163 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1716.915 E(kin)=769.232 temperature=959.344 | | Etotal =947.683 grad(E)=101.716 E(BOND)=332.207 E(ANGL)=430.676 | | E(IMPR)=111.527 E(VDW )=19.524 E(CDIH)=32.758 E(NOE )=20.992 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1712.390 E(kin)=846.664 temperature=1055.912 | | Etotal =865.727 grad(E)=98.342 E(BOND)=286.344 E(ANGL)=395.422 | | E(IMPR)=108.007 E(VDW )=19.166 E(CDIH)=38.696 E(NOE )=18.091 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1711.115 E(kin)=799.733 temperature=997.382 | | Etotal =911.382 grad(E)=99.917 E(BOND)=290.678 E(ANGL)=411.897 | | E(IMPR)=139.158 E(VDW )=17.285 E(CDIH)=37.894 E(NOE )=14.470 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1724.085 E(kin)=774.574 temperature=966.006 | | Etotal =949.511 grad(E)=105.461 E(BOND)=340.041 E(ANGL)=420.198 | | E(IMPR)=108.252 E(VDW )=16.201 E(CDIH)=40.280 E(NOE )=24.539 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1710.608 E(kin)=809.647 temperature=1009.748 | | Etotal =900.960 grad(E)=100.015 E(BOND)=314.660 E(ANGL)=396.822 | | E(IMPR)=122.544 E(VDW )=15.875 E(CDIH)=34.346 E(NOE )=16.714 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1715.311 E(kin)=795.059 temperature=991.553 | | Etotal =920.253 grad(E)=99.786 E(BOND)=298.847 E(ANGL)=425.853 | | E(IMPR)=113.064 E(VDW )=15.777 E(CDIH)=36.916 E(NOE )=29.795 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1728.560 E(kin)=841.688 temperature=1049.707 | | Etotal =886.872 grad(E)=99.831 E(BOND)=306.866 E(ANGL)=380.217 | | E(IMPR)=119.503 E(VDW )=14.767 E(CDIH)=35.739 E(NOE )=29.781 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1725.423 E(kin)=775.803 temperature=967.539 | | Etotal =949.620 grad(E)=104.072 E(BOND)=372.063 E(ANGL)=433.543 | | E(IMPR)=83.006 E(VDW )=15.305 E(CDIH)=32.264 E(NOE )=13.439 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1730.700 E(kin)=828.922 temperature=1033.786 | | Etotal =901.778 grad(E)=103.193 E(BOND)=292.305 E(ANGL)=404.586 | | E(IMPR)=134.662 E(VDW )=15.550 E(CDIH)=27.310 E(NOE )=27.366 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1718.526 E(kin)=796.906 temperature=993.857 | | Etotal =921.620 grad(E)=104.367 E(BOND)=322.967 E(ANGL)=423.133 | | E(IMPR)=116.791 E(VDW )=15.079 E(CDIH)=27.997 E(NOE )=15.653 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1704.594 E(kin)=790.972 temperature=986.456 | | Etotal =913.622 grad(E)=105.063 E(BOND)=325.430 E(ANGL)=428.119 | | E(IMPR)=102.017 E(VDW )=16.423 E(CDIH)=24.019 E(NOE )=17.614 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1700.811 E(kin)=784.509 temperature=978.397 | | Etotal =916.302 grad(E)=101.255 E(BOND)=314.738 E(ANGL)=403.709 | | E(IMPR)=122.863 E(VDW )=18.743 E(CDIH)=26.446 E(NOE )=29.803 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1703.144 E(kin)=786.975 temperature=981.471 | | Etotal =916.170 grad(E)=101.099 E(BOND)=286.251 E(ANGL)=452.601 | | E(IMPR)=115.886 E(VDW )=18.473 E(CDIH)=26.932 E(NOE )=16.026 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1700.596 E(kin)=774.278 temperature=965.637 | | Etotal =926.318 grad(E)=104.470 E(BOND)=271.363 E(ANGL)=478.349 | | E(IMPR)=114.746 E(VDW )=16.752 E(CDIH)=26.444 E(NOE )=18.664 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1716.087 E(kin)=828.685 temperature=1033.490 | | Etotal =887.402 grad(E)=103.332 E(BOND)=282.802 E(ANGL)=412.457 | | E(IMPR)=117.904 E(VDW )=18.304 E(CDIH)=28.259 E(NOE )=27.676 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1715.146 E(kin)=791.987 temperature=987.722 | | Etotal =923.160 grad(E)=105.645 E(BOND)=311.409 E(ANGL)=436.645 | | E(IMPR)=112.320 E(VDW )=21.004 E(CDIH)=27.765 E(NOE )=14.016 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1696.112 E(kin)=791.336 temperature=986.911 | | Etotal =904.776 grad(E)=98.133 E(BOND)=306.982 E(ANGL)=412.509 | | E(IMPR)=111.615 E(VDW )=21.827 E(CDIH)=30.119 E(NOE )=21.724 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1727.488 E(kin)=822.355 temperature=1025.596 | | Etotal =905.133 grad(E)=105.217 E(BOND)=255.909 E(ANGL)=415.609 | | E(IMPR)=162.500 E(VDW )=21.451 E(CDIH)=26.699 E(NOE )=22.964 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1710.030 E(kin)=819.501 temperature=1022.036 | | Etotal =890.529 grad(E)=100.734 E(BOND)=277.955 E(ANGL)=420.556 | | E(IMPR)=122.323 E(VDW )=21.823 E(CDIH)=31.329 E(NOE )=16.543 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1739.954 E(kin)=788.393 temperature=983.240 | | Etotal =951.561 grad(E)=105.858 E(BOND)=315.430 E(ANGL)=433.297 | | E(IMPR)=117.951 E(VDW )=21.383 E(CDIH)=28.855 E(NOE )=34.646 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1712.112 E(kin)=814.257 temperature=1015.496 | | Etotal =897.855 grad(E)=106.367 E(BOND)=270.614 E(ANGL)=411.104 | | E(IMPR)=152.792 E(VDW )=19.217 E(CDIH)=25.535 E(NOE )=18.592 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1719.930 E(kin)=779.874 temperature=972.616 | | Etotal =940.055 grad(E)=107.904 E(BOND)=291.976 E(ANGL)=436.013 | | E(IMPR)=144.590 E(VDW )=18.189 E(CDIH)=28.852 E(NOE )=20.435 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1722.323 E(kin)=832.449 temperature=1038.185 | | Etotal =889.873 grad(E)=99.082 E(BOND)=307.558 E(ANGL)=412.194 | | E(IMPR)=93.769 E(VDW )=18.754 E(CDIH)=33.348 E(NOE )=24.250 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1747.869 E(kin)=868.118 temperature=1082.669 | | Etotal =879.750 grad(E)=100.431 E(BOND)=287.656 E(ANGL)=385.049 | | E(IMPR)=119.811 E(VDW )=19.709 E(CDIH)=42.175 E(NOE )=25.350 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1751.291 E(kin)=778.930 temperature=971.439 | | Etotal =972.361 grad(E)=108.731 E(BOND)=320.037 E(ANGL)=431.645 | | E(IMPR)=129.389 E(VDW )=20.264 E(CDIH)=40.632 E(NOE )=30.394 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1764.454 E(kin)=746.176 temperature=930.589 | | Etotal =1018.278 grad(E)=112.513 E(BOND)=316.405 E(ANGL)=486.704 | | E(IMPR)=143.181 E(VDW )=22.226 E(CDIH)=32.599 E(NOE )=17.163 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1734.223 E(kin)=809.829 temperature=1009.974 | | Etotal =924.394 grad(E)=107.309 E(BOND)=262.928 E(ANGL)=426.964 | | E(IMPR)=147.419 E(VDW )=23.044 E(CDIH)=38.960 E(NOE )=25.078 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1734.646 E(kin)=852.404 temperature=1063.071 | | Etotal =882.242 grad(E)=106.851 E(BOND)=261.483 E(ANGL)=426.989 | | E(IMPR)=109.878 E(VDW )=21.274 E(CDIH)=37.628 E(NOE )=24.990 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1757.452 E(kin)=789.795 temperature=984.988 | | Etotal =967.658 grad(E)=111.557 E(BOND)=324.299 E(ANGL)=433.615 | | E(IMPR)=132.682 E(VDW )=20.874 E(CDIH)=33.626 E(NOE )=22.562 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1737.308 E(kin)=830.598 temperature=1035.876 | | Etotal =906.710 grad(E)=105.591 E(BOND)=286.365 E(ANGL)=438.566 | | E(IMPR)=109.274 E(VDW )=21.284 E(CDIH)=36.453 E(NOE )=14.767 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1732.364 E(kin)=799.994 temperature=997.708 | | Etotal =932.370 grad(E)=102.668 E(BOND)=351.709 E(ANGL)=393.534 | | E(IMPR)=106.896 E(VDW )=22.844 E(CDIH)=35.390 E(NOE )=21.997 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1731.164 E(kin)=838.844 temperature=1046.160 | | Etotal =892.320 grad(E)=100.112 E(BOND)=287.012 E(ANGL)=399.308 | | E(IMPR)=117.024 E(VDW )=23.821 E(CDIH)=34.810 E(NOE )=30.346 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1744.962 E(kin)=752.315 temperature=938.246 | | Etotal =992.646 grad(E)=106.452 E(BOND)=327.174 E(ANGL)=483.170 | | E(IMPR)=102.682 E(VDW )=22.851 E(CDIH)=37.301 E(NOE )=19.468 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1741.660 E(kin)=772.289 temperature=963.156 | | Etotal =969.371 grad(E)=104.141 E(BOND)=289.985 E(ANGL)=496.417 | | E(IMPR)=104.208 E(VDW )=22.997 E(CDIH)=31.187 E(NOE )=24.577 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1739.768 E(kin)=793.194 temperature=989.228 | | Etotal =946.573 grad(E)=101.987 E(BOND)=311.041 E(ANGL)=426.457 | | E(IMPR)=120.689 E(VDW )=22.390 E(CDIH)=35.742 E(NOE )=30.254 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1750.399 E(kin)=786.305 temperature=980.636 | | Etotal =964.094 grad(E)=106.284 E(BOND)=315.313 E(ANGL)=452.103 | | E(IMPR)=115.937 E(VDW )=23.392 E(CDIH)=38.508 E(NOE )=18.841 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1740.397 E(kin)=821.080 temperature=1024.006 | | Etotal =919.317 grad(E)=103.327 E(BOND)=288.887 E(ANGL)=429.036 | | E(IMPR)=122.836 E(VDW )=24.416 E(CDIH)=35.561 E(NOE )=18.581 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1764.639 E(kin)=781.696 temperature=974.888 | | Etotal =982.942 grad(E)=106.461 E(BOND)=286.683 E(ANGL)=465.544 | | E(IMPR)=141.722 E(VDW )=24.337 E(CDIH)=39.597 E(NOE )=25.060 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1743.345 E(kin)=816.788 temperature=1018.653 | | Etotal =926.558 grad(E)=101.569 E(BOND)=322.379 E(ANGL)=392.308 | | E(IMPR)=127.297 E(VDW )=23.331 E(CDIH)=39.806 E(NOE )=21.437 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1724.513 E(kin)=799.401 temperature=996.968 | | Etotal =925.112 grad(E)=99.216 E(BOND)=324.651 E(ANGL)=412.037 | | E(IMPR)=112.098 E(VDW )=21.353 E(CDIH)=32.879 E(NOE )=22.094 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1724.069 E(kin)=832.094 temperature=1037.741 | | Etotal =891.975 grad(E)=97.215 E(BOND)=297.738 E(ANGL)=407.500 | | E(IMPR)=111.350 E(VDW )=20.622 E(CDIH)=34.800 E(NOE )=19.966 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1737.136 E(kin)=812.470 temperature=1013.268 | | Etotal =924.666 grad(E)=98.342 E(BOND)=299.711 E(ANGL)=440.489 | | E(IMPR)=109.046 E(VDW )=20.188 E(CDIH)=36.372 E(NOE )=18.859 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1732.465 E(kin)=839.638 temperature=1047.151 | | Etotal =892.826 grad(E)=98.710 E(BOND)=275.857 E(ANGL)=431.270 | | E(IMPR)=112.739 E(VDW )=19.624 E(CDIH)=36.190 E(NOE )=17.146 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1722.280 E(kin)=781.038 temperature=974.068 | | Etotal =941.242 grad(E)=97.347 E(BOND)=323.489 E(ANGL)=431.583 | | E(IMPR)=100.551 E(VDW )=19.157 E(CDIH)=38.970 E(NOE )=27.493 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1707.965 E(kin)=770.297 temperature=960.671 | | Etotal =937.668 grad(E)=98.621 E(BOND)=323.299 E(ANGL)=437.626 | | E(IMPR)=108.987 E(VDW )=17.584 E(CDIH)=35.922 E(NOE )=14.250 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1711.842 E(kin)=849.134 temperature=1058.993 | | Etotal =862.707 grad(E)=99.365 E(BOND)=314.455 E(ANGL)=396.147 | | E(IMPR)=89.189 E(VDW )=16.318 E(CDIH)=26.152 E(NOE )=20.447 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1713.485 E(kin)=809.326 temperature=1009.346 | | Etotal =904.159 grad(E)=100.228 E(BOND)=328.069 E(ANGL)=413.136 | | E(IMPR)=95.468 E(VDW )=17.018 E(CDIH)=29.629 E(NOE )=20.839 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1725.761 E(kin)=754.232 temperature=940.637 | | Etotal =971.529 grad(E)=101.214 E(BOND)=315.605 E(ANGL)=465.793 | | E(IMPR)=116.237 E(VDW )=16.398 E(CDIH)=33.824 E(NOE )=23.671 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1707.846 E(kin)=805.703 temperature=1004.828 | | Etotal =902.144 grad(E)=96.562 E(BOND)=310.970 E(ANGL)=387.121 | | E(IMPR)=116.990 E(VDW )=15.724 E(CDIH)=32.829 E(NOE )=38.509 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1708.523 E(kin)=829.309 temperature=1034.268 | | Etotal =879.214 grad(E)=96.749 E(BOND)=289.554 E(ANGL)=412.657 | | E(IMPR)=102.271 E(VDW )=16.128 E(CDIH)=31.505 E(NOE )=27.098 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1704.544 E(kin)=781.121 temperature=974.172 | | Etotal =923.422 grad(E)=99.229 E(BOND)=355.086 E(ANGL)=411.347 | | E(IMPR)=85.651 E(VDW )=16.874 E(CDIH)=32.771 E(NOE )=21.693 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1718.177 E(kin)=771.012 temperature=961.564 | | Etotal =947.165 grad(E)=103.055 E(BOND)=334.437 E(ANGL)=438.765 | | E(IMPR)=109.874 E(VDW )=16.205 E(CDIH)=28.377 E(NOE )=19.508 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1704.081 E(kin)=781.667 temperature=974.852 | | Etotal =922.414 grad(E)=102.933 E(BOND)=313.568 E(ANGL)=425.078 | | E(IMPR)=123.544 E(VDW )=15.760 E(CDIH)=28.762 E(NOE )=15.702 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1685.644 E(kin)=810.415 temperature=1010.705 | | Etotal =875.229 grad(E)=100.091 E(BOND)=284.644 E(ANGL)=433.127 | | E(IMPR)=99.174 E(VDW )=14.392 E(CDIH)=28.431 E(NOE )=15.461 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1692.002 E(kin)=814.117 temperature=1015.322 | | Etotal =877.885 grad(E)=98.839 E(BOND)=292.393 E(ANGL)=398.072 | | E(IMPR)=117.999 E(VDW )=13.924 E(CDIH)=37.925 E(NOE )=17.571 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1708.940 E(kin)=780.798 temperature=973.768 | | Etotal =928.143 grad(E)=100.519 E(BOND)=282.791 E(ANGL)=458.280 | | E(IMPR)=128.475 E(VDW )=14.622 E(CDIH)=29.275 E(NOE )=14.701 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1686.486 E(kin)=845.390 temperature=1054.324 | | Etotal =841.095 grad(E)=97.019 E(BOND)=274.246 E(ANGL)=416.084 | | E(IMPR)=90.137 E(VDW )=14.888 E(CDIH)=30.261 E(NOE )=15.479 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1717.723 E(kin)=810.437 temperature=1010.732 | | Etotal =907.287 grad(E)=100.089 E(BOND)=297.239 E(ANGL)=437.006 | | E(IMPR)=92.459 E(VDW )=16.660 E(CDIH)=34.079 E(NOE )=29.843 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1720.389 E(kin)=799.272 temperature=996.808 | | Etotal =921.117 grad(E)=104.241 E(BOND)=289.819 E(ANGL)=450.330 | | E(IMPR)=117.201 E(VDW )=15.881 E(CDIH)=27.045 E(NOE )=20.841 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1705.042 E(kin)=768.591 temperature=958.544 | | Etotal =936.451 grad(E)=106.538 E(BOND)=339.570 E(ANGL)=428.208 | | E(IMPR)=106.662 E(VDW )=15.445 E(CDIH)=30.128 E(NOE )=16.438 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1713.416 E(kin)=806.986 temperature=1006.429 | | Etotal =906.430 grad(E)=101.295 E(BOND)=299.183 E(ANGL)=448.722 | | E(IMPR)=90.364 E(VDW )=16.221 E(CDIH)=37.789 E(NOE )=14.151 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1714.190 E(kin)=796.320 temperature=993.126 | | Etotal =917.870 grad(E)=103.835 E(BOND)=359.794 E(ANGL)=356.394 | | E(IMPR)=124.479 E(VDW )=17.903 E(CDIH)=39.359 E(NOE )=19.941 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1713.045 E(kin)=833.121 temperature=1039.022 | | Etotal =879.925 grad(E)=99.491 E(BOND)=348.107 E(ANGL)=345.288 | | E(IMPR)=117.700 E(VDW )=18.196 E(CDIH)=36.046 E(NOE )=14.588 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1712.835 E(kin)=788.148 temperature=982.935 | | Etotal =924.686 grad(E)=103.779 E(BOND)=276.343 E(ANGL)=461.171 | | E(IMPR)=124.474 E(VDW )=16.848 E(CDIH)=34.330 E(NOE )=11.521 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1718.883 E(kin)=857.358 temperature=1069.249 | | Etotal =861.525 grad(E)=99.968 E(BOND)=277.851 E(ANGL)=398.699 | | E(IMPR)=110.190 E(VDW )=18.161 E(CDIH)=36.690 E(NOE )=19.934 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1715.405 E(kin)=764.412 temperature=953.332 | | Etotal =950.994 grad(E)=101.466 E(BOND)=303.287 E(ANGL)=439.640 | | E(IMPR)=130.740 E(VDW )=19.833 E(CDIH)=36.576 E(NOE )=20.918 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1723.424 E(kin)=811.175 temperature=1011.653 | | Etotal =912.249 grad(E)=101.892 E(BOND)=256.021 E(ANGL)=487.398 | | E(IMPR)=95.892 E(VDW )=19.540 E(CDIH)=36.353 E(NOE )=17.045 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1728.603 E(kin)=813.228 temperature=1014.213 | | Etotal =915.375 grad(E)=101.842 E(BOND)=342.189 E(ANGL)=367.459 | | E(IMPR)=129.396 E(VDW )=17.726 E(CDIH)=35.769 E(NOE )=22.835 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1721.088 E(kin)=779.902 temperature=972.651 | | Etotal =941.186 grad(E)=103.305 E(BOND)=340.056 E(ANGL)=392.574 | | E(IMPR)=131.188 E(VDW )=15.705 E(CDIH)=35.301 E(NOE )=26.362 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1725.189 E(kin)=765.608 temperature=954.824 | | Etotal =959.581 grad(E)=102.212 E(BOND)=279.163 E(ANGL)=478.365 | | E(IMPR)=129.788 E(VDW )=15.276 E(CDIH)=41.708 E(NOE )=15.281 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1712.506 E(kin)=777.301 temperature=969.407 | | Etotal =935.205 grad(E)=103.650 E(BOND)=316.402 E(ANGL)=434.607 | | E(IMPR)=110.106 E(VDW )=13.643 E(CDIH)=36.476 E(NOE )=23.971 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1716.350 E(kin)=785.815 temperature=980.026 | | Etotal =930.534 grad(E)=101.638 E(BOND)=305.700 E(ANGL)=444.654 | | E(IMPR)=109.520 E(VDW )=13.868 E(CDIH)=34.653 E(NOE )=22.140 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1698.945 E(kin)=838.396 temperature=1045.602 | | Etotal =860.549 grad(E)=99.947 E(BOND)=250.311 E(ANGL)=440.192 | | E(IMPR)=108.761 E(VDW )=12.945 E(CDIH)=30.197 E(NOE )=18.143 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1708.537 E(kin)=746.907 temperature=931.501 | | Etotal =961.631 grad(E)=104.000 E(BOND)=325.988 E(ANGL)=442.116 | | E(IMPR)=119.789 E(VDW )=13.799 E(CDIH)=32.341 E(NOE )=27.598 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1712.897 E(kin)=785.436 temperature=979.553 | | Etotal =927.461 grad(E)=103.250 E(BOND)=310.214 E(ANGL)=424.353 | | E(IMPR)=119.124 E(VDW )=13.512 E(CDIH)=35.612 E(NOE )=24.646 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1708.917 E(kin)=810.199 temperature=1010.436 | | Etotal =898.718 grad(E)=98.760 E(BOND)=291.286 E(ANGL)=442.516 | | E(IMPR)=97.647 E(VDW )=14.281 E(CDIH)=37.543 E(NOE )=15.445 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1691.575 E(kin)=802.910 temperature=1001.345 | | Etotal =888.666 grad(E)=99.376 E(BOND)=313.023 E(ANGL)=388.343 | | E(IMPR)=124.376 E(VDW )=14.244 E(CDIH)=36.031 E(NOE )=12.650 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3105.613 E(kin)=789.464 temperature=984.576 | | Etotal =2316.148 grad(E)=119.917 E(BOND)=268.694 E(ANGL)=440.440 | | E(IMPR)=136.632 E(VDW )=9.183 E(CDIH)=1444.746 E(NOE )=16.453 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1485.531 E(kin)=768.244 temperature=958.112 | | Etotal =717.287 grad(E)=73.596 E(BOND)=179.380 E(ANGL)=292.264 | | E(IMPR)=86.403 E(VDW )=19.420 E(CDIH)=74.975 E(NOE )=64.844 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00854 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1492.468 E(kin)=768.244 temperature=958.112 | | Etotal =724.224 grad(E)=73.594 E(BOND)=179.380 E(ANGL)=292.264 | | E(IMPR)=86.403 E(VDW )=26.357 E(CDIH)=74.975 E(NOE )=64.844 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1409.911 E(kin)=758.785 temperature=946.315 | | Etotal =651.125 grad(E)=73.612 E(BOND)=175.523 E(ANGL)=297.288 | | E(IMPR)=69.880 E(VDW )=18.549 E(CDIH)=35.666 E(NOE )=54.220 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05146 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1416.296 E(kin)=758.785 temperature=946.315 | | Etotal =657.510 grad(E)=73.612 E(BOND)=175.523 E(ANGL)=297.288 | | E(IMPR)=69.880 E(VDW )=24.934 E(CDIH)=35.666 E(NOE )=54.220 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1459.672 E(kin)=711.569 temperature=887.429 | | Etotal =748.103 grad(E)=71.244 E(BOND)=188.514 E(ANGL)=283.337 | | E(IMPR)=88.166 E(VDW )=15.410 E(CDIH)=23.986 E(NOE )=148.690 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04403 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1464.554 E(kin)=711.569 temperature=887.429 | | Etotal =752.986 grad(E)=71.245 E(BOND)=188.514 E(ANGL)=283.337 | | E(IMPR)=88.166 E(VDW )=20.292 E(CDIH)=23.986 E(NOE )=148.690 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1343.947 E(kin)=632.359 temperature=788.643 | | Etotal =711.588 grad(E)=74.007 E(BOND)=183.535 E(ANGL)=299.717 | | E(IMPR)=82.877 E(VDW )=23.817 E(CDIH)=46.606 E(NOE )=75.036 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985804 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1351.906 E(kin)=632.359 temperature=788.643 | | Etotal =719.547 grad(E)=74.012 E(BOND)=183.535 E(ANGL)=299.717 | | E(IMPR)=82.877 E(VDW )=31.776 E(CDIH)=46.606 E(NOE )=75.036 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1243.233 E(kin)=614.781 temperature=766.721 | | Etotal =628.451 grad(E)=71.212 E(BOND)=184.714 E(ANGL)=302.664 | | E(IMPR)=58.745 E(VDW )=19.034 E(CDIH)=30.836 E(NOE )=32.459 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02230 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1248.851 E(kin)=614.781 temperature=766.721 | | Etotal =634.069 grad(E)=71.215 E(BOND)=184.714 E(ANGL)=302.664 | | E(IMPR)=58.745 E(VDW )=24.651 E(CDIH)=30.836 E(NOE )=32.459 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1210.916 E(kin)=559.101 temperature=697.280 | | Etotal =651.815 grad(E)=72.385 E(BOND)=161.561 E(ANGL)=292.473 | | E(IMPR)=76.016 E(VDW )=26.108 E(CDIH)=44.082 E(NOE )=51.576 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996114 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1219.104 E(kin)=559.101 temperature=697.280 | | Etotal =660.003 grad(E)=72.390 E(BOND)=161.561 E(ANGL)=292.473 | | E(IMPR)=76.016 E(VDW )=34.295 E(CDIH)=44.082 E(NOE )=51.576 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1101.466 E(kin)=512.172 temperature=638.753 | | Etotal =589.294 grad(E)=69.650 E(BOND)=158.479 E(ANGL)=265.003 | | E(IMPR)=56.675 E(VDW )=27.437 E(CDIH)=36.579 E(NOE )=45.121 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982697 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1109.875 E(kin)=512.172 temperature=638.753 | | Etotal =597.703 grad(E)=69.656 E(BOND)=158.479 E(ANGL)=265.003 | | E(IMPR)=56.675 E(VDW )=35.845 E(CDIH)=36.579 E(NOE )=45.121 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1038.113 E(kin)=458.798 temperature=572.188 | | Etotal =579.315 grad(E)=69.890 E(BOND)=154.413 E(ANGL)=238.612 | | E(IMPR)=68.982 E(VDW )=40.236 E(CDIH)=27.239 E(NOE )=49.834 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.953646 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1049.949 E(kin)=458.798 temperature=572.188 | | Etotal =591.151 grad(E)=69.908 E(BOND)=154.413 E(ANGL)=238.612 | | E(IMPR)=68.982 E(VDW )=52.072 E(CDIH)=27.239 E(NOE )=49.834 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=952.372 E(kin)=440.255 temperature=549.061 | | Etotal =512.117 grad(E)=61.991 E(BOND)=128.904 E(ANGL)=224.019 | | E(IMPR)=51.565 E(VDW )=35.364 E(CDIH)=29.479 E(NOE )=42.786 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998293 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=962.583 E(kin)=440.255 temperature=549.061 | | Etotal =522.329 grad(E)=62.013 E(BOND)=128.904 E(ANGL)=224.019 | | E(IMPR)=51.565 E(VDW )=45.576 E(CDIH)=29.479 E(NOE )=42.786 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=902.144 E(kin)=419.695 temperature=523.420 | | Etotal =482.448 grad(E)=58.357 E(BOND)=123.213 E(ANGL)=207.110 | | E(IMPR)=50.866 E(VDW )=31.116 E(CDIH)=22.346 E(NOE )=47.798 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04684 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=909.406 E(kin)=419.695 temperature=523.420 | | Etotal =489.711 grad(E)=58.364 E(BOND)=123.213 E(ANGL)=207.110 | | E(IMPR)=50.866 E(VDW )=38.379 E(CDIH)=22.346 E(NOE )=47.798 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=828.567 E(kin)=368.386 temperature=459.431 | | Etotal =460.180 grad(E)=57.347 E(BOND)=113.968 E(ANGL)=183.053 | | E(IMPR)=54.349 E(VDW )=39.807 E(CDIH)=14.419 E(NOE )=54.584 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02096 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=837.994 E(kin)=368.386 temperature=459.431 | | Etotal =469.608 grad(E)=57.372 E(BOND)=113.968 E(ANGL)=183.053 | | E(IMPR)=54.349 E(VDW )=49.235 E(CDIH)=14.419 E(NOE )=54.584 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=755.652 E(kin)=323.683 temperature=403.679 | | Etotal =431.970 grad(E)=56.730 E(BOND)=108.159 E(ANGL)=166.133 | | E(IMPR)=51.449 E(VDW )=22.503 E(CDIH)=12.978 E(NOE )=70.747 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00920 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=758.790 E(kin)=323.683 temperature=403.679 | | Etotal =435.107 grad(E)=56.750 E(BOND)=108.159 E(ANGL)=166.133 | | E(IMPR)=51.449 E(VDW )=25.641 E(CDIH)=12.978 E(NOE )=70.747 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=668.814 E(kin)=279.578 temperature=348.674 | | Etotal =389.236 grad(E)=54.235 E(BOND)=100.339 E(ANGL)=143.087 | | E(IMPR)=44.643 E(VDW )=21.563 E(CDIH)=8.599 E(NOE )=71.005 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996212 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=670.844 E(kin)=279.578 temperature=348.674 | | Etotal =391.266 grad(E)=54.230 E(BOND)=100.339 E(ANGL)=143.087 | | E(IMPR)=44.643 E(VDW )=23.593 E(CDIH)=8.599 E(NOE )=71.005 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=585.497 E(kin)=240.509 temperature=299.949 | | Etotal =344.988 grad(E)=53.144 E(BOND)=79.464 E(ANGL)=125.305 | | E(IMPR)=41.573 E(VDW )=24.461 E(CDIH)=16.724 E(NOE )=57.461 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999832 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=588.767 E(kin)=240.509 temperature=299.949 | | Etotal =348.258 grad(E)=53.176 E(BOND)=79.464 E(ANGL)=125.305 | | E(IMPR)=41.573 E(VDW )=27.731 E(CDIH)=16.724 E(NOE )=57.461 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=505.663 E(kin)=199.208 temperature=248.441 | | Etotal =306.456 grad(E)=47.093 E(BOND)=68.701 E(ANGL)=115.101 | | E(IMPR)=28.912 E(VDW )=15.405 E(CDIH)=11.179 E(NOE )=67.157 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993762 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=506.230 E(kin)=199.208 temperature=248.441 | | Etotal =307.022 grad(E)=47.123 E(BOND)=68.701 E(ANGL)=115.101 | | E(IMPR)=28.912 E(VDW )=15.972 E(CDIH)=11.179 E(NOE )=67.157 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=428.080 E(kin)=158.019 temperature=197.073 | | Etotal =270.061 grad(E)=43.653 E(BOND)=51.516 E(ANGL)=104.327 | | E(IMPR)=22.982 E(VDW )=16.248 E(CDIH)=14.606 E(NOE )=60.381 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985365 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=427.653 E(kin)=158.019 temperature=197.073 | | Etotal =269.634 grad(E)=43.652 E(BOND)=51.516 E(ANGL)=104.327 | | E(IMPR)=22.982 E(VDW )=15.821 E(CDIH)=14.606 E(NOE )=60.381 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=349.831 E(kin)=122.640 temperature=152.950 | | Etotal =227.190 grad(E)=39.194 E(BOND)=42.727 E(ANGL)=78.184 | | E(IMPR)=24.274 E(VDW )=9.985 E(CDIH)=22.611 E(NOE )=49.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01967 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=348.572 E(kin)=122.640 temperature=152.950 | | Etotal =225.932 grad(E)=39.220 E(BOND)=42.727 E(ANGL)=78.184 | | E(IMPR)=24.274 E(VDW )=8.727 E(CDIH)=22.611 E(NOE )=49.409 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=264.542 E(kin)=79.039 temperature=98.573 | | Etotal =185.503 grad(E)=34.361 E(BOND)=31.400 E(ANGL)=60.585 | | E(IMPR)=16.490 E(VDW )=5.284 E(CDIH)=8.950 E(NOE )=62.795 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985732 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =133.793 grad(E)=3.268 E(BOND)=5.681 E(ANGL)=23.252 | | E(IMPR)=4.727 E(VDW )=29.992 E(CDIH)=8.731 E(NOE )=61.410 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =127.522 grad(E)=3.144 E(BOND)=5.196 E(ANGL)=21.796 | | E(IMPR)=4.500 E(VDW )=26.243 E(CDIH)=9.330 E(NOE )=60.457 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =124.237 grad(E)=1.497 E(BOND)=4.989 E(ANGL)=20.644 | | E(IMPR)=3.974 E(VDW )=24.558 E(CDIH)=9.523 E(NOE )=60.549 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =122.464 grad(E)=0.903 E(BOND)=4.729 E(ANGL)=20.401 | | E(IMPR)=3.734 E(VDW )=23.279 E(CDIH)=8.882 E(NOE )=61.440 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =121.072 grad(E)=1.358 E(BOND)=4.578 E(ANGL)=19.735 | | E(IMPR)=3.767 E(VDW )=22.557 E(CDIH)=8.348 E(NOE )=62.086 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =120.052 grad(E)=0.967 E(BOND)=4.186 E(ANGL)=20.019 | | E(IMPR)=3.514 E(VDW )=22.242 E(CDIH)=8.257 E(NOE )=61.834 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =119.119 grad(E)=1.041 E(BOND)=3.788 E(ANGL)=19.923 | | E(IMPR)=3.454 E(VDW )=21.218 E(CDIH)=8.564 E(NOE )=62.171 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =118.169 grad(E)=1.179 E(BOND)=3.636 E(ANGL)=19.802 | | E(IMPR)=3.515 E(VDW )=20.430 E(CDIH)=8.628 E(NOE )=62.158 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =117.170 grad(E)=1.023 E(BOND)=3.797 E(ANGL)=19.822 | | E(IMPR)=3.413 E(VDW )=19.903 E(CDIH)=8.899 E(NOE )=61.338 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =116.380 grad(E)=0.789 E(BOND)=3.947 E(ANGL)=19.527 | | E(IMPR)=3.538 E(VDW )=20.179 E(CDIH)=9.147 E(NOE )=60.042 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =115.908 grad(E)=0.750 E(BOND)=3.953 E(ANGL)=19.303 | | E(IMPR)=3.618 E(VDW )=20.144 E(CDIH)=9.568 E(NOE )=59.322 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =115.450 grad(E)=0.627 E(BOND)=3.733 E(ANGL)=19.515 | | E(IMPR)=3.532 E(VDW )=19.696 E(CDIH)=9.843 E(NOE )=59.130 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =114.868 grad(E)=0.908 E(BOND)=3.602 E(ANGL)=19.353 | | E(IMPR)=3.556 E(VDW )=19.673 E(CDIH)=9.843 E(NOE )=58.840 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =114.404 grad(E)=0.487 E(BOND)=3.511 E(ANGL)=19.553 | | E(IMPR)=3.458 E(VDW )=19.088 E(CDIH)=9.772 E(NOE )=59.021 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =114.095 grad(E)=0.570 E(BOND)=3.453 E(ANGL)=19.583 | | E(IMPR)=3.367 E(VDW )=19.020 E(CDIH)=9.719 E(NOE )=58.951 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.707 grad(E)=0.707 E(BOND)=3.533 E(ANGL)=19.600 | | E(IMPR)=3.468 E(VDW )=18.889 E(CDIH)=9.880 E(NOE )=58.337 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =113.369 grad(E)=0.652 E(BOND)=3.574 E(ANGL)=19.527 | | E(IMPR)=3.433 E(VDW )=18.786 E(CDIH)=9.923 E(NOE )=58.125 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =113.016 grad(E)=0.433 E(BOND)=3.621 E(ANGL)=19.363 | | E(IMPR)=3.370 E(VDW )=18.667 E(CDIH)=9.885 E(NOE )=58.109 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =112.818 grad(E)=0.420 E(BOND)=3.492 E(ANGL)=19.259 | | E(IMPR)=3.395 E(VDW )=18.416 E(CDIH)=9.916 E(NOE )=58.339 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =112.632 grad(E)=0.445 E(BOND)=3.446 E(ANGL)=19.181 | | E(IMPR)=3.386 E(VDW )=18.434 E(CDIH)=9.960 E(NOE )=58.225 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =112.335 grad(E)=0.561 E(BOND)=3.632 E(ANGL)=19.337 | | E(IMPR)=3.353 E(VDW )=18.337 E(CDIH)=9.900 E(NOE )=57.776 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =112.030 grad(E)=0.474 E(BOND)=3.698 E(ANGL)=19.210 | | E(IMPR)=3.462 E(VDW )=18.079 E(CDIH)=10.242 E(NOE )=57.339 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =111.819 grad(E)=0.593 E(BOND)=3.626 E(ANGL)=19.099 | | E(IMPR)=3.487 E(VDW )=17.994 E(CDIH)=10.320 E(NOE )=57.294 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =111.506 grad(E)=0.376 E(BOND)=3.598 E(ANGL)=18.792 | | E(IMPR)=3.357 E(VDW )=17.747 E(CDIH)=10.480 E(NOE )=57.533 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =111.318 grad(E)=0.451 E(BOND)=3.616 E(ANGL)=18.635 | | E(IMPR)=3.436 E(VDW )=17.585 E(CDIH)=10.763 E(NOE )=57.283 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =111.159 grad(E)=0.357 E(BOND)=3.678 E(ANGL)=18.583 | | E(IMPR)=3.434 E(VDW )=17.631 E(CDIH)=10.821 E(NOE )=57.012 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =111.024 grad(E)=0.462 E(BOND)=3.632 E(ANGL)=18.693 | | E(IMPR)=3.424 E(VDW )=17.605 E(CDIH)=10.674 E(NOE )=56.997 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =110.875 grad(E)=0.287 E(BOND)=3.649 E(ANGL)=18.594 | | E(IMPR)=3.419 E(VDW )=17.596 E(CDIH)=10.712 E(NOE )=56.905 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =110.796 grad(E)=0.307 E(BOND)=3.611 E(ANGL)=18.536 | | E(IMPR)=3.430 E(VDW )=17.478 E(CDIH)=10.730 E(NOE )=57.013 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =110.656 grad(E)=0.549 E(BOND)=3.639 E(ANGL)=18.523 | | E(IMPR)=3.421 E(VDW )=17.133 E(CDIH)=10.824 E(NOE )=57.116 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =110.514 grad(E)=0.402 E(BOND)=3.629 E(ANGL)=18.552 | | E(IMPR)=3.450 E(VDW )=16.916 E(CDIH)=10.873 E(NOE )=57.095 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =110.420 grad(E)=0.255 E(BOND)=3.664 E(ANGL)=18.536 | | E(IMPR)=3.438 E(VDW )=17.057 E(CDIH)=10.925 E(NOE )=56.800 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =110.376 grad(E)=0.221 E(BOND)=3.653 E(ANGL)=18.522 | | E(IMPR)=3.452 E(VDW )=17.170 E(CDIH)=10.792 E(NOE )=56.787 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =110.342 grad(E)=0.177 E(BOND)=3.673 E(ANGL)=18.579 | | E(IMPR)=3.420 E(VDW )=17.171 E(CDIH)=10.672 E(NOE )=56.825 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =110.306 grad(E)=0.208 E(BOND)=3.601 E(ANGL)=18.664 | | E(IMPR)=3.405 E(VDW )=17.181 E(CDIH)=10.623 E(NOE )=56.832 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.285 grad(E)=0.167 E(BOND)=3.572 E(ANGL)=18.637 | | E(IMPR)=3.401 E(VDW )=17.182 E(CDIH)=10.704 E(NOE )=56.788 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =110.270 grad(E)=0.152 E(BOND)=3.590 E(ANGL)=18.605 | | E(IMPR)=3.415 E(VDW )=17.184 E(CDIH)=10.796 E(NOE )=56.680 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =110.251 grad(E)=0.104 E(BOND)=3.614 E(ANGL)=18.525 | | E(IMPR)=3.418 E(VDW )=17.222 E(CDIH)=10.877 E(NOE )=56.595 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =110.230 grad(E)=0.200 E(BOND)=3.617 E(ANGL)=18.485 | | E(IMPR)=3.449 E(VDW )=17.201 E(CDIH)=10.843 E(NOE )=56.635 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.175 grad(E)=0.328 E(BOND)=3.586 E(ANGL)=18.641 | | E(IMPR)=3.351 E(VDW )=17.141 E(CDIH)=10.805 E(NOE )=56.651 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.077 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.077 E(NOE)= 41.369 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.831681E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.512 Energy= 0.009 C= 1.000 Equil= -70.065 Delta= -5.553 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.255 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.507 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.718 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.71838 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.363070E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.497 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.496747 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.392 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.392259 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_90.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_90.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 91.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 507634388. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.31043 0.02877 -0.10959 ang. mom. [amu A/ps] : 7426.27549 25846.12901 5925.88753 kin. ener. [Kcal/mol] : 3.51045 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1546.658 E(kin)=767.129 temperature=956.721 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2015.013 E(kin)=807.679 temperature=1007.292 | | Etotal =1207.335 grad(E)=64.766 E(BOND)=290.339 E(ANGL)=353.343 | | E(IMPR)=86.974 E(VDW )=11.590 E(CDIH)=142.510 E(NOE )=322.579 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1853.990 E(kin)=818.103 temperature=1020.293 | | Etotal =1035.887 grad(E)=57.730 E(BOND)=209.402 E(ANGL)=338.434 | | E(IMPR)=114.748 E(VDW )=12.945 E(CDIH)=98.681 E(NOE )=261.677 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1857.573 E(kin)=793.328 temperature=989.395 | | Etotal =1064.244 grad(E)=61.994 E(BOND)=243.866 E(ANGL)=418.248 | | E(IMPR)=111.714 E(VDW )=15.885 E(CDIH)=93.764 E(NOE )=180.767 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1782.434 E(kin)=826.327 temperature=1030.549 | | Etotal =956.108 grad(E)=55.553 E(BOND)=206.542 E(ANGL)=368.728 | | E(IMPR)=94.118 E(VDW )=15.828 E(CDIH)=99.651 E(NOE )=171.240 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1811.756 E(kin)=777.430 temperature=969.568 | | Etotal =1034.325 grad(E)=59.540 E(BOND)=251.086 E(ANGL)=328.416 | | E(IMPR)=124.964 E(VDW )=15.251 E(CDIH)=108.084 E(NOE )=206.525 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1765.387 E(kin)=821.463 temperature=1024.483 | | Etotal =943.924 grad(E)=58.419 E(BOND)=224.411 E(ANGL)=314.020 | | E(IMPR)=84.742 E(VDW )=16.164 E(CDIH)=103.378 E(NOE )=201.210 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1703.003 E(kin)=793.663 temperature=989.812 | | Etotal =909.340 grad(E)=57.300 E(BOND)=201.433 E(ANGL)=342.897 | | E(IMPR)=79.305 E(VDW )=16.178 E(CDIH)=94.521 E(NOE )=175.007 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1745.370 E(kin)=833.480 temperature=1039.470 | | Etotal =911.891 grad(E)=55.672 E(BOND)=193.215 E(ANGL)=345.239 | | E(IMPR)=76.726 E(VDW )=16.410 E(CDIH)=98.753 E(NOE )=181.547 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1722.718 E(kin)=834.872 temperature=1041.207 | | Etotal =887.846 grad(E)=57.237 E(BOND)=223.811 E(ANGL)=336.995 | | E(IMPR)=73.899 E(VDW )=17.861 E(CDIH)=72.147 E(NOE )=163.133 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1659.575 E(kin)=813.852 temperature=1014.991 | | Etotal =845.723 grad(E)=57.960 E(BOND)=197.708 E(ANGL)=320.315 | | E(IMPR)=74.180 E(VDW )=21.438 E(CDIH)=72.274 E(NOE )=159.808 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1694.238 E(kin)=786.211 temperature=980.519 | | Etotal =908.027 grad(E)=56.547 E(BOND)=213.301 E(ANGL)=329.789 | | E(IMPR)=95.177 E(VDW )=22.541 E(CDIH)=75.649 E(NOE )=171.571 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1709.863 E(kin)=825.433 temperature=1029.434 | | Etotal =884.431 grad(E)=57.961 E(BOND)=227.943 E(ANGL)=318.938 | | E(IMPR)=80.143 E(VDW )=25.307 E(CDIH)=73.434 E(NOE )=158.665 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1711.629 E(kin)=849.332 temperature=1059.240 | | Etotal =862.297 grad(E)=57.642 E(BOND)=194.452 E(ANGL)=323.421 | | E(IMPR)=74.307 E(VDW )=23.965 E(CDIH)=94.500 E(NOE )=151.652 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1656.356 E(kin)=773.457 temperature=964.612 | | Etotal =882.900 grad(E)=58.292 E(BOND)=250.394 E(ANGL)=345.137 | | E(IMPR)=76.544 E(VDW )=22.592 E(CDIH)=68.127 E(NOE )=120.106 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1639.237 E(kin)=812.225 temperature=1012.963 | | Etotal =827.011 grad(E)=55.024 E(BOND)=206.420 E(ANGL)=342.935 | | E(IMPR)=100.084 E(VDW )=22.980 E(CDIH)=99.095 E(NOE )=55.497 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1593.969 E(kin)=883.788 temperature=1102.212 | | Etotal =710.180 grad(E)=53.069 E(BOND)=197.466 E(ANGL)=321.217 | | E(IMPR)=76.379 E(VDW )=22.534 E(CDIH)=53.207 E(NOE )=39.377 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1544.228 E(kin)=792.487 temperature=988.346 | | Etotal =751.741 grad(E)=56.782 E(BOND)=222.765 E(ANGL)=321.835 | | E(IMPR)=86.808 E(VDW )=21.167 E(CDIH)=72.218 E(NOE )=26.949 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1561.403 E(kin)=776.659 temperature=968.606 | | Etotal =784.744 grad(E)=57.127 E(BOND)=219.471 E(ANGL)=358.770 | | E(IMPR)=69.544 E(VDW )=22.539 E(CDIH)=78.615 E(NOE )=35.805 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1549.203 E(kin)=803.843 temperature=1002.508 | | Etotal =745.360 grad(E)=57.794 E(BOND)=209.649 E(ANGL)=321.767 | | E(IMPR)=100.677 E(VDW )=24.405 E(CDIH)=51.733 E(NOE )=37.127 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1521.995 E(kin)=801.657 temperature=999.782 | | Etotal =720.338 grad(E)=56.446 E(BOND)=187.017 E(ANGL)=329.785 | | E(IMPR)=83.657 E(VDW )=27.898 E(CDIH)=48.309 E(NOE )=43.673 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1554.578 E(kin)=819.299 temperature=1021.784 | | Etotal =735.279 grad(E)=55.777 E(BOND)=225.479 E(ANGL)=292.563 | | E(IMPR)=91.741 E(VDW )=34.469 E(CDIH)=48.793 E(NOE )=42.234 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1536.184 E(kin)=753.565 temperature=939.804 | | Etotal =782.619 grad(E)=57.647 E(BOND)=208.365 E(ANGL)=366.980 | | E(IMPR)=71.442 E(VDW )=36.379 E(CDIH)=54.832 E(NOE )=44.622 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1609.042 E(kin)=821.755 temperature=1024.848 | | Etotal =787.287 grad(E)=57.550 E(BOND)=214.662 E(ANGL)=368.039 | | E(IMPR)=62.432 E(VDW )=33.814 E(CDIH)=62.805 E(NOE )=45.536 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1617.719 E(kin)=812.607 temperature=1013.438 | | Etotal =805.112 grad(E)=56.915 E(BOND)=213.165 E(ANGL)=361.307 | | E(IMPR)=90.617 E(VDW )=30.683 E(CDIH)=49.582 E(NOE )=59.759 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1610.564 E(kin)=831.358 temperature=1036.824 | | Etotal =779.206 grad(E)=57.104 E(BOND)=187.415 E(ANGL)=400.885 | | E(IMPR)=70.514 E(VDW )=29.041 E(CDIH)=44.530 E(NOE )=46.822 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1552.196 E(kin)=806.482 temperature=1005.800 | | Etotal =745.714 grad(E)=53.307 E(BOND)=178.265 E(ANGL)=345.122 | | E(IMPR)=75.537 E(VDW )=31.078 E(CDIH)=57.997 E(NOE )=57.714 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1557.845 E(kin)=831.500 temperature=1037.001 | | Etotal =726.344 grad(E)=55.740 E(BOND)=203.995 E(ANGL)=319.018 | | E(IMPR)=70.290 E(VDW )=29.425 E(CDIH)=50.558 E(NOE )=53.058 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1549.601 E(kin)=812.053 temperature=1012.748 | | Etotal =737.548 grad(E)=54.316 E(BOND)=179.491 E(ANGL)=358.978 | | E(IMPR)=81.854 E(VDW )=29.252 E(CDIH)=37.560 E(NOE )=50.411 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1498.503 E(kin)=809.822 temperature=1009.965 | | Etotal =688.681 grad(E)=56.332 E(BOND)=198.468 E(ANGL)=318.177 | | E(IMPR)=59.500 E(VDW )=32.837 E(CDIH)=31.506 E(NOE )=48.193 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1568.321 E(kin)=801.304 temperature=999.342 | | Etotal =767.017 grad(E)=54.911 E(BOND)=193.322 E(ANGL)=359.478 | | E(IMPR)=109.617 E(VDW )=36.071 E(CDIH)=39.750 E(NOE )=28.778 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1559.559 E(kin)=817.664 temperature=1019.746 | | Etotal =741.895 grad(E)=57.061 E(BOND)=223.143 E(ANGL)=310.735 | | E(IMPR)=93.049 E(VDW )=35.212 E(CDIH)=38.591 E(NOE )=41.166 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1531.764 E(kin)=794.525 temperature=990.887 | | Etotal =737.240 grad(E)=56.970 E(BOND)=173.352 E(ANGL)=363.889 | | E(IMPR)=85.100 E(VDW )=36.230 E(CDIH)=44.026 E(NOE )=34.643 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1628.583 E(kin)=765.616 temperature=954.834 | | Etotal =862.967 grad(E)=59.411 E(BOND)=230.632 E(ANGL)=369.737 | | E(IMPR)=111.112 E(VDW )=35.814 E(CDIH)=75.437 E(NOE )=40.234 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1592.196 E(kin)=819.462 temperature=1021.988 | | Etotal =772.733 grad(E)=58.092 E(BOND)=213.030 E(ANGL)=353.884 | | E(IMPR)=82.465 E(VDW )=34.373 E(CDIH)=70.396 E(NOE )=18.586 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1633.360 E(kin)=828.655 temperature=1033.453 | | Etotal =804.704 grad(E)=57.305 E(BOND)=207.685 E(ANGL)=394.481 | | E(IMPR)=85.086 E(VDW )=31.031 E(CDIH)=60.737 E(NOE )=25.685 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1633.187 E(kin)=826.615 temperature=1030.908 | | Etotal =806.573 grad(E)=55.266 E(BOND)=211.380 E(ANGL)=357.762 | | E(IMPR)=86.161 E(VDW )=27.272 E(CDIH)=88.024 E(NOE )=35.973 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1595.016 E(kin)=785.568 temperature=979.717 | | Etotal =809.448 grad(E)=58.655 E(BOND)=220.174 E(ANGL)=369.068 | | E(IMPR)=72.200 E(VDW )=29.800 E(CDIH)=90.418 E(NOE )=27.787 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1614.173 E(kin)=758.700 temperature=946.209 | | Etotal =855.473 grad(E)=60.849 E(BOND)=260.395 E(ANGL)=373.348 | | E(IMPR)=93.341 E(VDW )=29.705 E(CDIH)=76.446 E(NOE )=22.237 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1552.636 E(kin)=825.425 temperature=1029.425 | | Etotal =727.211 grad(E)=54.642 E(BOND)=198.458 E(ANGL)=342.059 | | E(IMPR)=79.619 E(VDW )=31.585 E(CDIH)=52.033 E(NOE )=23.457 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1562.726 E(kin)=770.283 temperature=960.655 | | Etotal =792.443 grad(E)=61.825 E(BOND)=250.692 E(ANGL)=328.823 | | E(IMPR)=79.944 E(VDW )=35.733 E(CDIH)=72.620 E(NOE )=24.631 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1551.288 E(kin)=802.651 temperature=1001.023 | | Etotal =748.636 grad(E)=56.170 E(BOND)=212.487 E(ANGL)=354.329 | | E(IMPR)=82.854 E(VDW )=36.404 E(CDIH)=43.624 E(NOE )=18.938 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1566.612 E(kin)=819.925 temperature=1022.565 | | Etotal =746.687 grad(E)=56.471 E(BOND)=206.267 E(ANGL)=330.768 | | E(IMPR)=82.417 E(VDW )=37.258 E(CDIH)=41.911 E(NOE )=48.066 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1554.277 E(kin)=804.309 temperature=1003.090 | | Etotal =749.967 grad(E)=55.456 E(BOND)=210.468 E(ANGL)=362.238 | | E(IMPR)=67.037 E(VDW )=41.152 E(CDIH)=43.247 E(NOE )=25.824 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1574.065 E(kin)=814.068 temperature=1015.261 | | Etotal =759.997 grad(E)=57.071 E(BOND)=225.178 E(ANGL)=325.284 | | E(IMPR)=77.067 E(VDW )=48.202 E(CDIH)=45.797 E(NOE )=38.469 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1674.620 E(kin)=817.721 temperature=1019.817 | | Etotal =856.899 grad(E)=61.372 E(BOND)=213.265 E(ANGL)=415.792 | | E(IMPR)=94.918 E(VDW )=48.136 E(CDIH)=45.457 E(NOE )=39.331 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1662.073 E(kin)=800.795 temperature=998.708 | | Etotal =861.278 grad(E)=59.219 E(BOND)=235.528 E(ANGL)=406.020 | | E(IMPR)=72.820 E(VDW )=49.615 E(CDIH)=55.214 E(NOE )=42.081 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1617.897 E(kin)=777.267 temperature=969.364 | | Etotal =840.631 grad(E)=62.764 E(BOND)=233.655 E(ANGL)=398.446 | | E(IMPR)=74.899 E(VDW )=47.930 E(CDIH)=43.852 E(NOE )=41.849 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1616.953 E(kin)=821.803 temperature=1024.907 | | Etotal =795.150 grad(E)=58.072 E(BOND)=217.221 E(ANGL)=348.107 | | E(IMPR)=99.192 E(VDW )=50.242 E(CDIH)=46.928 E(NOE )=33.459 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1594.643 E(kin)=784.123 temperature=977.915 | | Etotal =810.520 grad(E)=59.255 E(BOND)=214.301 E(ANGL)=371.457 | | E(IMPR)=78.207 E(VDW )=48.086 E(CDIH)=61.979 E(NOE )=36.489 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1579.560 E(kin)=792.546 temperature=988.420 | | Etotal =787.014 grad(E)=58.716 E(BOND)=238.923 E(ANGL)=325.319 | | E(IMPR)=89.216 E(VDW )=43.830 E(CDIH)=60.091 E(NOE )=29.634 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1576.069 E(kin)=796.686 temperature=993.583 | | Etotal =779.383 grad(E)=59.143 E(BOND)=231.462 E(ANGL)=369.683 | | E(IMPR)=71.217 E(VDW )=37.264 E(CDIH)=43.279 E(NOE )=26.479 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1555.579 E(kin)=786.444 temperature=980.810 | | Etotal =769.135 grad(E)=59.531 E(BOND)=244.359 E(ANGL)=346.427 | | E(IMPR)=79.824 E(VDW )=31.010 E(CDIH)=44.406 E(NOE )=23.109 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1499.437 E(kin)=747.731 temperature=932.529 | | Etotal =751.706 grad(E)=60.292 E(BOND)=235.068 E(ANGL)=358.135 | | E(IMPR)=80.006 E(VDW )=27.614 E(CDIH)=37.140 E(NOE )=13.743 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1532.678 E(kin)=788.330 temperature=983.161 | | Etotal =744.349 grad(E)=61.160 E(BOND)=245.424 E(ANGL)=328.626 | | E(IMPR)=83.279 E(VDW )=27.023 E(CDIH)=41.858 E(NOE )=18.139 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1549.764 E(kin)=782.400 temperature=975.766 | | Etotal =767.364 grad(E)=61.408 E(BOND)=239.993 E(ANGL)=364.718 | | E(IMPR)=73.982 E(VDW )=25.296 E(CDIH)=44.778 E(NOE )=18.598 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1582.510 E(kin)=776.750 temperature=968.720 | | Etotal =805.760 grad(E)=58.984 E(BOND)=238.424 E(ANGL)=398.958 | | E(IMPR)=81.494 E(VDW )=23.247 E(CDIH)=32.255 E(NOE )=31.383 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1525.024 E(kin)=816.145 temperature=1017.851 | | Etotal =708.879 grad(E)=61.923 E(BOND)=227.618 E(ANGL)=335.448 | | E(IMPR)=63.786 E(VDW )=19.948 E(CDIH)=43.878 E(NOE )=18.202 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1548.361 E(kin)=753.703 temperature=939.977 | | Etotal =794.658 grad(E)=63.640 E(BOND)=277.984 E(ANGL)=343.620 | | E(IMPR)=74.933 E(VDW )=20.665 E(CDIH)=63.280 E(NOE )=14.175 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1558.070 E(kin)=789.118 temperature=984.144 | | Etotal =768.952 grad(E)=61.593 E(BOND)=225.686 E(ANGL)=366.445 | | E(IMPR)=80.278 E(VDW )=21.409 E(CDIH)=61.754 E(NOE )=13.380 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1555.514 E(kin)=803.747 temperature=1002.389 | | Etotal =751.766 grad(E)=60.878 E(BOND)=207.848 E(ANGL)=358.265 | | E(IMPR)=98.479 E(VDW )=23.667 E(CDIH)=43.893 E(NOE )=19.615 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1539.895 E(kin)=813.043 temperature=1013.982 | | Etotal =726.852 grad(E)=59.185 E(BOND)=236.828 E(ANGL)=323.034 | | E(IMPR)=86.046 E(VDW )=23.128 E(CDIH)=39.142 E(NOE )=18.674 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1534.207 E(kin)=824.406 temperature=1028.154 | | Etotal =709.801 grad(E)=58.744 E(BOND)=238.176 E(ANGL)=282.504 | | E(IMPR)=102.507 E(VDW )=24.937 E(CDIH)=39.095 E(NOE )=22.583 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1588.759 E(kin)=797.172 temperature=994.189 | | Etotal =791.586 grad(E)=62.343 E(BOND)=251.524 E(ANGL)=357.542 | | E(IMPR)=83.955 E(VDW )=25.571 E(CDIH)=44.827 E(NOE )=28.167 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1627.171 E(kin)=778.916 temperature=971.421 | | Etotal =848.254 grad(E)=62.869 E(BOND)=243.473 E(ANGL)=378.863 | | E(IMPR)=115.938 E(VDW )=27.841 E(CDIH)=57.437 E(NOE )=24.703 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1653.424 E(kin)=781.192 temperature=974.259 | | Etotal =872.232 grad(E)=63.897 E(BOND)=250.892 E(ANGL)=386.441 | | E(IMPR)=93.227 E(VDW )=27.624 E(CDIH)=68.756 E(NOE )=45.292 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1628.016 E(kin)=803.593 temperature=1002.197 | | Etotal =824.423 grad(E)=63.573 E(BOND)=237.957 E(ANGL)=370.067 | | E(IMPR)=71.099 E(VDW )=26.111 E(CDIH)=58.951 E(NOE )=60.238 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1599.781 E(kin)=806.382 temperature=1005.676 | | Etotal =793.398 grad(E)=60.902 E(BOND)=247.291 E(ANGL)=340.704 | | E(IMPR)=76.307 E(VDW )=25.651 E(CDIH)=52.723 E(NOE )=50.722 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1586.107 E(kin)=727.727 temperature=907.581 | | Etotal =858.380 grad(E)=68.396 E(BOND)=273.311 E(ANGL)=383.487 | | E(IMPR)=94.733 E(VDW )=26.836 E(CDIH)=43.660 E(NOE )=36.353 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1596.011 E(kin)=815.120 temperature=1016.573 | | Etotal =780.891 grad(E)=61.623 E(BOND)=272.892 E(ANGL)=333.674 | | E(IMPR)=78.343 E(VDW )=27.768 E(CDIH)=39.798 E(NOE )=28.416 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1554.760 E(kin)=800.853 temperature=998.779 | | Etotal =753.907 grad(E)=63.848 E(BOND)=253.017 E(ANGL)=329.799 | | E(IMPR)=67.164 E(VDW )=27.539 E(CDIH)=55.388 E(NOE )=21.001 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1566.908 E(kin)=791.902 temperature=987.617 | | Etotal =775.005 grad(E)=65.418 E(BOND)=246.358 E(ANGL)=352.569 | | E(IMPR)=65.059 E(VDW )=24.970 E(CDIH)=55.338 E(NOE )=30.712 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1596.064 E(kin)=803.428 temperature=1001.990 | | Etotal =792.637 grad(E)=64.778 E(BOND)=256.946 E(ANGL)=335.926 | | E(IMPR)=96.272 E(VDW )=24.109 E(CDIH)=55.857 E(NOE )=23.527 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1585.230 E(kin)=775.010 temperature=966.549 | | Etotal =810.220 grad(E)=67.255 E(BOND)=254.368 E(ANGL)=375.223 | | E(IMPR)=86.385 E(VDW )=22.171 E(CDIH)=59.617 E(NOE )=12.456 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1578.736 E(kin)=798.750 temperature=996.156 | | Etotal =779.986 grad(E)=63.219 E(BOND)=253.788 E(ANGL)=323.086 | | E(IMPR)=92.182 E(VDW )=19.626 E(CDIH)=69.011 E(NOE )=22.293 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1609.033 E(kin)=819.843 temperature=1022.463 | | Etotal =789.189 grad(E)=65.097 E(BOND)=258.133 E(ANGL)=344.405 | | E(IMPR)=85.643 E(VDW )=19.045 E(CDIH)=64.848 E(NOE )=17.115 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1599.944 E(kin)=805.861 temperature=1005.025 | | Etotal =794.083 grad(E)=65.462 E(BOND)=263.070 E(ANGL)=333.187 | | E(IMPR)=93.471 E(VDW )=19.565 E(CDIH)=60.225 E(NOE )=24.565 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1583.782 E(kin)=820.354 temperature=1023.100 | | Etotal =763.428 grad(E)=65.216 E(BOND)=240.390 E(ANGL)=345.612 | | E(IMPR)=73.613 E(VDW )=19.849 E(CDIH)=57.341 E(NOE )=26.622 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1567.015 E(kin)=821.962 temperature=1025.105 | | Etotal =745.053 grad(E)=62.253 E(BOND)=241.516 E(ANGL)=347.202 | | E(IMPR)=76.720 E(VDW )=19.873 E(CDIH)=41.619 E(NOE )=18.122 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1606.698 E(kin)=828.187 temperature=1032.869 | | Etotal =778.511 grad(E)=66.148 E(BOND)=265.442 E(ANGL)=343.505 | | E(IMPR)=82.150 E(VDW )=19.213 E(CDIH)=56.684 E(NOE )=11.516 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1575.951 E(kin)=769.024 temperature=959.085 | | Etotal =806.926 grad(E)=64.716 E(BOND)=248.509 E(ANGL)=355.736 | | E(IMPR)=101.776 E(VDW )=16.823 E(CDIH)=50.680 E(NOE )=33.403 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1569.985 E(kin)=824.396 temperature=1028.141 | | Etotal =745.589 grad(E)=64.568 E(BOND)=255.776 E(ANGL)=312.754 | | E(IMPR)=93.014 E(VDW )=17.572 E(CDIH)=42.058 E(NOE )=24.415 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1561.920 E(kin)=804.765 temperature=1003.658 | | Etotal =757.155 grad(E)=64.238 E(BOND)=243.166 E(ANGL)=362.580 | | E(IMPR)=57.183 E(VDW )=21.127 E(CDIH)=43.587 E(NOE )=29.512 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1594.182 E(kin)=816.149 temperature=1017.857 | | Etotal =778.033 grad(E)=63.776 E(BOND)=239.386 E(ANGL)=350.754 | | E(IMPR)=64.879 E(VDW )=24.270 E(CDIH)=58.077 E(NOE )=40.667 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1590.133 E(kin)=813.618 temperature=1014.699 | | Etotal =776.516 grad(E)=62.769 E(BOND)=237.016 E(ANGL)=350.545 | | E(IMPR)=89.196 E(VDW )=25.172 E(CDIH)=51.120 E(NOE )=23.466 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1643.120 E(kin)=770.884 temperature=961.404 | | Etotal =872.235 grad(E)=66.428 E(BOND)=270.153 E(ANGL)=370.979 | | E(IMPR)=99.573 E(VDW )=26.913 E(CDIH)=62.842 E(NOE )=41.776 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1662.604 E(kin)=806.367 temperature=1005.656 | | Etotal =856.237 grad(E)=67.359 E(BOND)=303.845 E(ANGL)=347.120 | | E(IMPR)=70.090 E(VDW )=26.234 E(CDIH)=68.879 E(NOE )=40.069 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1640.499 E(kin)=780.658 temperature=973.593 | | Etotal =859.841 grad(E)=64.986 E(BOND)=280.833 E(ANGL)=376.029 | | E(IMPR)=88.246 E(VDW )=23.977 E(CDIH)=58.396 E(NOE )=32.359 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1637.493 E(kin)=800.012 temperature=997.731 | | Etotal =837.480 grad(E)=66.913 E(BOND)=260.133 E(ANGL)=405.352 | | E(IMPR)=70.826 E(VDW )=20.519 E(CDIH)=57.196 E(NOE )=23.454 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1633.243 E(kin)=796.719 temperature=993.624 | | Etotal =836.524 grad(E)=64.817 E(BOND)=250.106 E(ANGL)=379.808 | | E(IMPR)=77.910 E(VDW )=21.227 E(CDIH)=53.559 E(NOE )=53.914 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1632.020 E(kin)=821.495 temperature=1024.523 | | Etotal =810.525 grad(E)=62.642 E(BOND)=245.594 E(ANGL)=365.650 | | E(IMPR)=80.412 E(VDW )=23.341 E(CDIH)=58.029 E(NOE )=37.500 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1620.712 E(kin)=799.720 temperature=997.366 | | Etotal =820.992 grad(E)=67.701 E(BOND)=287.229 E(ANGL)=362.199 | | E(IMPR)=70.787 E(VDW )=25.212 E(CDIH)=50.287 E(NOE )=25.277 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1628.301 E(kin)=801.559 temperature=999.660 | | Etotal =826.742 grad(E)=66.526 E(BOND)=251.107 E(ANGL)=397.916 | | E(IMPR)=88.598 E(VDW )=27.092 E(CDIH)=47.433 E(NOE )=14.596 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1660.220 E(kin)=801.505 temperature=999.593 | | Etotal =858.715 grad(E)=67.247 E(BOND)=303.189 E(ANGL)=353.414 | | E(IMPR)=103.491 E(VDW )=31.537 E(CDIH)=41.270 E(NOE )=25.815 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1641.380 E(kin)=792.018 temperature=987.760 | | Etotal =849.362 grad(E)=66.249 E(BOND)=268.204 E(ANGL)=378.669 | | E(IMPR)=91.510 E(VDW )=33.366 E(CDIH)=43.055 E(NOE )=34.559 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1614.344 E(kin)=827.838 temperature=1032.433 | | Etotal =786.506 grad(E)=63.812 E(BOND)=251.873 E(ANGL)=341.662 | | E(IMPR)=96.652 E(VDW )=32.613 E(CDIH)=41.573 E(NOE )=22.134 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1637.863 E(kin)=839.058 temperature=1046.426 | | Etotal =798.805 grad(E)=63.932 E(BOND)=236.448 E(ANGL)=384.180 | | E(IMPR)=79.459 E(VDW )=32.337 E(CDIH)=36.333 E(NOE )=30.049 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1621.444 E(kin)=812.439 temperature=1013.228 | | Etotal =809.005 grad(E)=66.508 E(BOND)=247.679 E(ANGL)=372.940 | | E(IMPR)=91.572 E(VDW )=33.812 E(CDIH)=44.276 E(NOE )=18.727 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1662.682 E(kin)=784.647 temperature=978.569 | | Etotal =878.034 grad(E)=63.669 E(BOND)=285.376 E(ANGL)=377.535 | | E(IMPR)=98.141 E(VDW )=38.756 E(CDIH)=46.627 E(NOE )=31.598 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1657.404 E(kin)=847.865 temperature=1057.410 | | Etotal =809.539 grad(E)=62.601 E(BOND)=235.859 E(ANGL)=396.582 | | E(IMPR)=81.791 E(VDW )=40.949 E(CDIH)=38.625 E(NOE )=15.733 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1655.124 E(kin)=815.660 temperature=1017.246 | | Etotal =839.464 grad(E)=66.810 E(BOND)=273.564 E(ANGL)=369.876 | | E(IMPR)=88.181 E(VDW )=39.200 E(CDIH)=59.331 E(NOE )=9.312 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1611.526 E(kin)=796.547 temperature=993.409 | | Etotal =814.980 grad(E)=65.860 E(BOND)=261.494 E(ANGL)=373.399 | | E(IMPR)=80.825 E(VDW )=34.017 E(CDIH)=44.220 E(NOE )=21.024 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1597.375 E(kin)=751.259 temperature=936.928 | | Etotal =846.116 grad(E)=67.387 E(BOND)=240.957 E(ANGL)=430.509 | | E(IMPR)=92.897 E(VDW )=28.653 E(CDIH)=32.490 E(NOE )=20.610 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1600.852 E(kin)=791.600 temperature=987.240 | | Etotal =809.252 grad(E)=60.833 E(BOND)=230.685 E(ANGL)=388.136 | | E(IMPR)=107.766 E(VDW )=25.669 E(CDIH)=41.100 E(NOE )=15.897 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1630.416 E(kin)=793.335 temperature=989.403 | | Etotal =837.081 grad(E)=66.954 E(BOND)=243.718 E(ANGL)=430.233 | | E(IMPR)=76.233 E(VDW )=24.259 E(CDIH)=40.196 E(NOE )=22.442 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1660.230 E(kin)=810.455 temperature=1010.755 | | Etotal =849.775 grad(E)=66.953 E(BOND)=231.057 E(ANGL)=413.012 | | E(IMPR)=121.519 E(VDW )=23.526 E(CDIH)=33.943 E(NOE )=26.717 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1617.309 E(kin)=800.763 temperature=998.667 | | Etotal =816.546 grad(E)=67.827 E(BOND)=275.839 E(ANGL)=360.269 | | E(IMPR)=90.427 E(VDW )=21.694 E(CDIH)=43.414 E(NOE )=24.904 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1568.113 E(kin)=781.263 temperature=974.349 | | Etotal =786.850 grad(E)=64.563 E(BOND)=258.712 E(ANGL)=372.866 | | E(IMPR)=71.875 E(VDW )=21.851 E(CDIH)=45.251 E(NOE )=16.295 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1584.180 E(kin)=798.503 temperature=995.849 | | Etotal =785.677 grad(E)=65.506 E(BOND)=262.364 E(ANGL)=331.863 | | E(IMPR)=94.378 E(VDW )=24.420 E(CDIH)=43.970 E(NOE )=28.683 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1595.881 E(kin)=854.095 temperature=1065.180 | | Etotal =741.786 grad(E)=64.759 E(BOND)=246.540 E(ANGL)=328.316 | | E(IMPR)=72.804 E(VDW )=26.488 E(CDIH)=44.103 E(NOE )=23.535 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1617.619 E(kin)=770.143 temperature=960.480 | | Etotal =847.476 grad(E)=67.396 E(BOND)=247.610 E(ANGL)=413.816 | | E(IMPR)=70.068 E(VDW )=29.791 E(CDIH)=63.558 E(NOE )=22.633 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1665.809 E(kin)=789.108 temperature=984.132 | | Etotal =876.701 grad(E)=68.073 E(BOND)=279.278 E(ANGL)=412.246 | | E(IMPR)=77.065 E(VDW )=30.290 E(CDIH)=52.384 E(NOE )=25.438 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1628.212 E(kin)=813.494 temperature=1014.545 | | Etotal =814.718 grad(E)=67.913 E(BOND)=315.593 E(ANGL)=320.246 | | E(IMPR)=95.826 E(VDW )=25.936 E(CDIH)=43.273 E(NOE )=13.844 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1629.222 E(kin)=787.629 temperature=982.287 | | Etotal =841.594 grad(E)=66.386 E(BOND)=271.549 E(ANGL)=388.604 | | E(IMPR)=91.897 E(VDW )=23.158 E(CDIH)=48.865 E(NOE )=17.521 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1614.499 E(kin)=825.996 temperature=1030.136 | | Etotal =788.503 grad(E)=65.153 E(BOND)=257.506 E(ANGL)=362.282 | | E(IMPR)=80.954 E(VDW )=23.164 E(CDIH)=43.894 E(NOE )=20.703 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1624.415 E(kin)=798.497 temperature=995.841 | | Etotal =825.918 grad(E)=65.620 E(BOND)=264.657 E(ANGL)=369.769 | | E(IMPR)=91.593 E(VDW )=24.580 E(CDIH)=56.916 E(NOE )=18.401 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1606.578 E(kin)=806.588 temperature=1005.931 | | Etotal =799.990 grad(E)=67.235 E(BOND)=273.767 E(ANGL)=347.087 | | E(IMPR)=75.320 E(VDW )=24.940 E(CDIH)=50.163 E(NOE )=28.712 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1648.406 E(kin)=772.463 temperature=963.373 | | Etotal =875.943 grad(E)=64.537 E(BOND)=243.673 E(ANGL)=439.157 | | E(IMPR)=85.450 E(VDW )=27.331 E(CDIH)=44.431 E(NOE )=35.900 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1640.871 E(kin)=801.654 temperature=999.779 | | Etotal =839.217 grad(E)=66.291 E(BOND)=273.285 E(ANGL)=390.481 | | E(IMPR)=87.138 E(VDW )=26.305 E(CDIH)=43.018 E(NOE )=18.989 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1661.079 E(kin)=824.479 temperature=1028.245 | | Etotal =836.600 grad(E)=64.249 E(BOND)=272.770 E(ANGL)=382.420 | | E(IMPR)=91.084 E(VDW )=27.107 E(CDIH)=43.267 E(NOE )=19.952 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1621.036 E(kin)=815.800 temperature=1017.421 | | Etotal =805.236 grad(E)=64.490 E(BOND)=244.112 E(ANGL)=380.900 | | E(IMPR)=89.443 E(VDW )=24.825 E(CDIH)=40.416 E(NOE )=25.540 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1570.609 E(kin)=803.614 temperature=1002.222 | | Etotal =766.995 grad(E)=63.048 E(BOND)=236.525 E(ANGL)=348.025 | | E(IMPR)=89.265 E(VDW )=22.725 E(CDIH)=53.540 E(NOE )=16.914 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1594.752 E(kin)=798.390 temperature=995.708 | | Etotal =796.363 grad(E)=64.668 E(BOND)=259.253 E(ANGL)=377.016 | | E(IMPR)=72.011 E(VDW )=21.915 E(CDIH)=49.058 E(NOE )=17.110 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1606.641 E(kin)=772.295 temperature=963.164 | | Etotal =834.346 grad(E)=67.559 E(BOND)=260.713 E(ANGL)=406.161 | | E(IMPR)=83.862 E(VDW )=21.787 E(CDIH)=39.390 E(NOE )=22.433 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1607.574 E(kin)=787.436 temperature=982.047 | | Etotal =820.138 grad(E)=64.970 E(BOND)=275.286 E(ANGL)=373.503 | | E(IMPR)=79.096 E(VDW )=22.253 E(CDIH)=44.275 E(NOE )=25.724 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1592.272 E(kin)=794.742 temperature=991.158 | | Etotal =797.530 grad(E)=64.916 E(BOND)=241.057 E(ANGL)=342.317 | | E(IMPR)=107.309 E(VDW )=22.818 E(CDIH)=58.117 E(NOE )=25.911 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1620.103 E(kin)=803.944 temperature=1002.634 | | Etotal =816.160 grad(E)=67.349 E(BOND)=253.912 E(ANGL)=384.269 | | E(IMPR)=82.878 E(VDW )=25.313 E(CDIH)=49.413 E(NOE )=20.375 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1596.010 E(kin)=769.376 temperature=959.523 | | Etotal =826.634 grad(E)=68.106 E(BOND)=288.317 E(ANGL)=368.162 | | E(IMPR)=77.399 E(VDW )=25.910 E(CDIH)=38.825 E(NOE )=28.022 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1644.032 E(kin)=757.729 temperature=944.998 | | Etotal =886.303 grad(E)=68.330 E(BOND)=270.268 E(ANGL)=450.471 | | E(IMPR)=74.904 E(VDW )=26.809 E(CDIH)=39.915 E(NOE )=23.936 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1619.802 E(kin)=785.900 temperature=980.131 | | Etotal =833.903 grad(E)=63.387 E(BOND)=273.106 E(ANGL)=378.265 | | E(IMPR)=78.130 E(VDW )=25.577 E(CDIH)=45.075 E(NOE )=33.749 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1619.174 E(kin)=825.236 temperature=1029.188 | | Etotal =793.938 grad(E)=65.834 E(BOND)=242.959 E(ANGL)=356.360 | | E(IMPR)=94.128 E(VDW )=24.422 E(CDIH)=47.439 E(NOE )=28.630 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1642.657 E(kin)=838.832 temperature=1046.145 | | Etotal =803.826 grad(E)=62.283 E(BOND)=246.114 E(ANGL)=349.038 | | E(IMPR)=97.103 E(VDW )=22.842 E(CDIH)=52.589 E(NOE )=36.139 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1641.469 E(kin)=836.898 temperature=1043.733 | | Etotal =804.571 grad(E)=67.721 E(BOND)=285.208 E(ANGL)=357.037 | | E(IMPR)=72.615 E(VDW )=22.900 E(CDIH)=44.542 E(NOE )=22.269 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1639.182 E(kin)=817.368 temperature=1019.376 | | Etotal =821.814 grad(E)=65.531 E(BOND)=239.672 E(ANGL)=396.650 | | E(IMPR)=83.838 E(VDW )=22.076 E(CDIH)=50.722 E(NOE )=28.857 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1630.723 E(kin)=816.258 temperature=1017.992 | | Etotal =814.465 grad(E)=64.667 E(BOND)=259.956 E(ANGL)=367.496 | | E(IMPR)=86.655 E(VDW )=20.377 E(CDIH)=50.571 E(NOE )=29.410 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1637.922 E(kin)=793.149 temperature=989.171 | | Etotal =844.774 grad(E)=65.548 E(BOND)=276.653 E(ANGL)=371.816 | | E(IMPR)=105.711 E(VDW )=20.005 E(CDIH)=52.963 E(NOE )=17.625 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1640.217 E(kin)=854.356 temperature=1065.505 | | Etotal =785.861 grad(E)=62.627 E(BOND)=233.935 E(ANGL)=343.880 | | E(IMPR)=120.113 E(VDW )=18.657 E(CDIH)=51.040 E(NOE )=18.235 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1633.856 E(kin)=809.289 temperature=1009.300 | | Etotal =824.568 grad(E)=64.329 E(BOND)=261.062 E(ANGL)=393.660 | | E(IMPR)=76.234 E(VDW )=15.899 E(CDIH)=44.782 E(NOE )=32.931 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1609.676 E(kin)=784.522 temperature=978.413 | | Etotal =825.154 grad(E)=65.924 E(BOND)=276.620 E(ANGL)=393.120 | | E(IMPR)=70.420 E(VDW )=17.661 E(CDIH)=44.728 E(NOE )=22.604 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1622.498 E(kin)=755.637 temperature=942.389 | | Etotal =866.861 grad(E)=69.454 E(BOND)=317.055 E(ANGL)=387.855 | | E(IMPR)=77.396 E(VDW )=16.093 E(CDIH)=35.891 E(NOE )=32.571 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1614.873 E(kin)=807.031 temperature=1006.484 | | Etotal =807.842 grad(E)=66.611 E(BOND)=269.193 E(ANGL)=379.463 | | E(IMPR)=76.859 E(VDW )=18.746 E(CDIH)=34.294 E(NOE )=29.288 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1594.505 E(kin)=804.540 temperature=1003.378 | | Etotal =789.965 grad(E)=67.306 E(BOND)=273.023 E(ANGL)=373.494 | | E(IMPR)=54.825 E(VDW )=19.033 E(CDIH)=45.128 E(NOE )=24.462 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1583.471 E(kin)=783.089 temperature=976.625 | | Etotal =800.382 grad(E)=66.961 E(BOND)=296.070 E(ANGL)=340.042 | | E(IMPR)=80.105 E(VDW )=19.118 E(CDIH)=49.768 E(NOE )=15.278 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1608.484 E(kin)=799.334 temperature=996.885 | | Etotal =809.151 grad(E)=66.009 E(BOND)=272.505 E(ANGL)=365.082 | | E(IMPR)=83.145 E(VDW )=18.987 E(CDIH)=48.110 E(NOE )=21.323 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1609.344 E(kin)=816.202 temperature=1017.922 | | Etotal =793.142 grad(E)=65.530 E(BOND)=269.185 E(ANGL)=376.486 | | E(IMPR)=64.645 E(VDW )=17.687 E(CDIH)=41.464 E(NOE )=23.675 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1583.620 E(kin)=772.738 temperature=963.716 | | Etotal =810.882 grad(E)=66.887 E(BOND)=290.877 E(ANGL)=372.668 | | E(IMPR)=76.058 E(VDW )=18.638 E(CDIH)=34.128 E(NOE )=18.513 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1582.547 E(kin)=832.139 temperature=1037.798 | | Etotal =750.408 grad(E)=65.209 E(BOND)=280.424 E(ANGL)=325.580 | | E(IMPR)=70.200 E(VDW )=18.261 E(CDIH)=40.856 E(NOE )=15.086 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1607.924 E(kin)=787.921 temperature=982.651 | | Etotal =820.004 grad(E)=66.194 E(BOND)=246.202 E(ANGL)=415.468 | | E(IMPR)=66.789 E(VDW )=19.912 E(CDIH)=45.257 E(NOE )=26.375 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1620.290 E(kin)=785.641 temperature=979.808 | | Etotal =834.649 grad(E)=67.314 E(BOND)=284.661 E(ANGL)=382.758 | | E(IMPR)=74.559 E(VDW )=22.486 E(CDIH)=44.238 E(NOE )=25.947 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1625.025 E(kin)=772.256 temperature=963.115 | | Etotal =852.769 grad(E)=67.265 E(BOND)=302.332 E(ANGL)=364.860 | | E(IMPR)=81.500 E(VDW )=25.415 E(CDIH)=45.905 E(NOE )=32.756 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1603.085 E(kin)=789.888 temperature=985.105 | | Etotal =813.196 grad(E)=67.618 E(BOND)=285.791 E(ANGL)=371.241 | | E(IMPR)=65.099 E(VDW )=28.861 E(CDIH)=44.517 E(NOE )=17.688 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1612.667 E(kin)=803.889 temperature=1002.566 | | Etotal =808.778 grad(E)=65.169 E(BOND)=251.045 E(ANGL)=384.480 | | E(IMPR)=77.739 E(VDW )=29.958 E(CDIH)=42.639 E(NOE )=22.917 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1613.286 E(kin)=777.737 temperature=969.951 | | Etotal =835.549 grad(E)=67.536 E(BOND)=297.708 E(ANGL)=344.626 | | E(IMPR)=96.278 E(VDW )=29.129 E(CDIH)=41.954 E(NOE )=25.854 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1580.209 E(kin)=787.636 temperature=982.297 | | Etotal =792.573 grad(E)=66.062 E(BOND)=279.606 E(ANGL)=332.737 | | E(IMPR)=92.897 E(VDW )=27.045 E(CDIH)=47.214 E(NOE )=13.073 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1617.462 E(kin)=770.755 temperature=961.243 | | Etotal =846.707 grad(E)=68.242 E(BOND)=294.332 E(ANGL)=389.149 | | E(IMPR)=77.813 E(VDW )=26.539 E(CDIH)=47.902 E(NOE )=10.973 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1611.642 E(kin)=801.558 temperature=999.659 | | Etotal =810.083 grad(E)=67.486 E(BOND)=297.921 E(ANGL)=344.262 | | E(IMPR)=79.451 E(VDW )=24.701 E(CDIH)=41.163 E(NOE )=22.585 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1592.713 E(kin)=823.893 temperature=1027.514 | | Etotal =768.819 grad(E)=63.554 E(BOND)=243.121 E(ANGL)=370.844 | | E(IMPR)=65.371 E(VDW )=21.792 E(CDIH)=49.173 E(NOE )=18.517 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1588.574 E(kin)=831.290 temperature=1036.738 | | Etotal =757.284 grad(E)=63.614 E(BOND)=239.265 E(ANGL)=354.669 | | E(IMPR)=75.756 E(VDW )=21.664 E(CDIH)=42.717 E(NOE )=23.213 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1616.293 E(kin)=809.259 temperature=1009.263 | | Etotal =807.034 grad(E)=64.417 E(BOND)=292.989 E(ANGL)=345.745 | | E(IMPR)=76.293 E(VDW )=20.743 E(CDIH)=38.454 E(NOE )=32.810 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1643.328 E(kin)=770.133 temperature=960.468 | | Etotal =873.195 grad(E)=67.760 E(BOND)=308.725 E(ANGL)=369.901 | | E(IMPR)=103.952 E(VDW )=19.580 E(CDIH)=35.268 E(NOE )=35.769 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1620.798 E(kin)=776.715 temperature=968.676 | | Etotal =844.084 grad(E)=69.492 E(BOND)=303.992 E(ANGL)=363.593 | | E(IMPR)=84.260 E(VDW )=21.224 E(CDIH)=37.474 E(NOE )=33.540 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1602.494 E(kin)=756.088 temperature=942.951 | | Etotal =846.406 grad(E)=69.203 E(BOND)=311.175 E(ANGL)=370.594 | | E(IMPR)=71.099 E(VDW )=22.876 E(CDIH)=44.368 E(NOE )=26.294 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1622.028 E(kin)=816.344 temperature=1018.099 | | Etotal =805.684 grad(E)=65.078 E(BOND)=268.420 E(ANGL)=362.803 | | E(IMPR)=83.073 E(VDW )=20.855 E(CDIH)=44.835 E(NOE )=25.697 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1569.398 E(kin)=788.874 temperature=983.841 | | Etotal =780.524 grad(E)=63.284 E(BOND)=250.660 E(ANGL)=345.329 | | E(IMPR)=95.391 E(VDW )=21.249 E(CDIH)=38.220 E(NOE )=29.674 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1599.404 E(kin)=789.168 temperature=984.206 | | Etotal =810.236 grad(E)=66.207 E(BOND)=285.432 E(ANGL)=358.791 | | E(IMPR)=94.955 E(VDW )=23.215 E(CDIH)=31.143 E(NOE )=16.700 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1585.477 E(kin)=776.881 temperature=968.882 | | Etotal =808.597 grad(E)=63.462 E(BOND)=264.373 E(ANGL)=383.364 | | E(IMPR)=74.394 E(VDW )=22.736 E(CDIH)=40.645 E(NOE )=23.083 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1592.037 E(kin)=825.623 temperature=1029.671 | | Etotal =766.414 grad(E)=65.396 E(BOND)=256.000 E(ANGL)=358.533 | | E(IMPR)=71.696 E(VDW )=24.249 E(CDIH)=38.665 E(NOE )=17.271 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1636.505 E(kin)=735.952 temperature=917.839 | | Etotal =900.553 grad(E)=69.040 E(BOND)=297.437 E(ANGL)=401.067 | | E(IMPR)=115.725 E(VDW )=26.221 E(CDIH)=41.918 E(NOE )=18.186 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1636.656 E(kin)=768.897 temperature=958.926 | | Etotal =867.759 grad(E)=68.664 E(BOND)=278.918 E(ANGL)=381.958 | | E(IMPR)=112.061 E(VDW )=25.494 E(CDIH)=38.272 E(NOE )=31.056 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1632.229 E(kin)=815.243 temperature=1016.726 | | Etotal =816.986 grad(E)=66.166 E(BOND)=259.587 E(ANGL)=382.189 | | E(IMPR)=73.607 E(VDW )=28.775 E(CDIH)=45.470 E(NOE )=27.358 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1631.848 E(kin)=831.730 temperature=1037.288 | | Etotal =800.117 grad(E)=65.145 E(BOND)=248.234 E(ANGL)=371.647 | | E(IMPR)=86.877 E(VDW )=31.826 E(CDIH)=36.636 E(NOE )=24.897 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1608.759 E(kin)=827.659 temperature=1032.210 | | Etotal =781.100 grad(E)=67.882 E(BOND)=276.450 E(ANGL)=331.000 | | E(IMPR)=70.650 E(VDW )=30.069 E(CDIH)=48.399 E(NOE )=24.533 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1622.069 E(kin)=797.015 temperature=993.993 | | Etotal =825.054 grad(E)=67.578 E(BOND)=274.314 E(ANGL)=386.620 | | E(IMPR)=72.324 E(VDW )=26.535 E(CDIH)=48.406 E(NOE )=16.855 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1614.654 E(kin)=787.613 temperature=982.267 | | Etotal =827.042 grad(E)=67.325 E(BOND)=269.076 E(ANGL)=398.108 | | E(IMPR)=87.292 E(VDW )=21.117 E(CDIH)=28.890 E(NOE )=22.559 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1591.118 E(kin)=868.762 temperature=1083.472 | | Etotal =722.356 grad(E)=61.984 E(BOND)=243.110 E(ANGL)=330.882 | | E(IMPR)=84.771 E(VDW )=19.427 E(CDIH)=29.126 E(NOE )=15.040 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1566.408 E(kin)=761.127 temperature=949.236 | | Etotal =805.281 grad(E)=67.671 E(BOND)=307.853 E(ANGL)=355.891 | | E(IMPR)=63.589 E(VDW )=18.886 E(CDIH)=36.206 E(NOE )=22.854 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1572.312 E(kin)=821.529 temperature=1024.565 | | Etotal =750.783 grad(E)=69.023 E(BOND)=270.587 E(ANGL)=341.848 | | E(IMPR)=60.794 E(VDW )=20.124 E(CDIH)=36.896 E(NOE )=20.534 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1574.870 E(kin)=829.696 temperature=1034.751 | | Etotal =745.174 grad(E)=67.079 E(BOND)=234.279 E(ANGL)=370.920 | | E(IMPR)=69.443 E(VDW )=20.469 E(CDIH)=30.607 E(NOE )=19.455 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1616.496 E(kin)=792.947 temperature=988.920 | | Etotal =823.549 grad(E)=70.827 E(BOND)=281.651 E(ANGL)=404.837 | | E(IMPR)=63.695 E(VDW )=19.047 E(CDIH)=27.033 E(NOE )=27.286 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1567.358 E(kin)=860.434 temperature=1073.085 | | Etotal =706.925 grad(E)=63.692 E(BOND)=251.458 E(ANGL)=332.335 | | E(IMPR)=53.785 E(VDW )=17.652 E(CDIH)=32.035 E(NOE )=19.659 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1598.223 E(kin)=756.991 temperature=944.077 | | Etotal =841.232 grad(E)=69.363 E(BOND)=300.595 E(ANGL)=390.135 | | E(IMPR)=73.167 E(VDW )=18.038 E(CDIH)=38.167 E(NOE )=21.130 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1616.400 E(kin)=816.353 temperature=1018.111 | | Etotal =800.047 grad(E)=67.889 E(BOND)=258.492 E(ANGL)=375.671 | | E(IMPR)=76.701 E(VDW )=19.971 E(CDIH)=46.903 E(NOE )=22.309 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1586.089 E(kin)=787.592 temperature=982.241 | | Etotal =798.498 grad(E)=65.435 E(BOND)=237.277 E(ANGL)=394.534 | | E(IMPR)=75.555 E(VDW )=22.022 E(CDIH)=40.803 E(NOE )=28.307 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1615.418 E(kin)=781.250 temperature=974.331 | | Etotal =834.168 grad(E)=68.690 E(BOND)=285.849 E(ANGL)=374.182 | | E(IMPR)=89.418 E(VDW )=23.411 E(CDIH)=36.045 E(NOE )=25.265 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1603.564 E(kin)=814.467 temperature=1015.758 | | Etotal =789.097 grad(E)=64.318 E(BOND)=265.133 E(ANGL)=350.838 | | E(IMPR)=87.931 E(VDW )=24.203 E(CDIH)=35.744 E(NOE )=25.249 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1595.224 E(kin)=824.598 temperature=1028.393 | | Etotal =770.626 grad(E)=64.150 E(BOND)=256.888 E(ANGL)=374.631 | | E(IMPR)=62.767 E(VDW )=26.750 E(CDIH)=26.841 E(NOE )=22.749 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1613.140 E(kin)=793.132 temperature=989.150 | | Etotal =820.009 grad(E)=68.437 E(BOND)=282.773 E(ANGL)=395.324 | | E(IMPR)=67.732 E(VDW )=29.785 E(CDIH)=30.398 E(NOE )=13.996 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1619.612 E(kin)=789.504 temperature=984.625 | | Etotal =830.108 grad(E)=70.676 E(BOND)=264.922 E(ANGL)=392.836 | | E(IMPR)=79.705 E(VDW )=28.366 E(CDIH)=43.443 E(NOE )=20.836 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1607.720 E(kin)=765.492 temperature=954.680 | | Etotal =842.228 grad(E)=67.646 E(BOND)=266.566 E(ANGL)=414.031 | | E(IMPR)=76.423 E(VDW )=25.504 E(CDIH)=34.663 E(NOE )=25.041 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1606.776 E(kin)=797.295 temperature=994.342 | | Etotal =809.482 grad(E)=68.101 E(BOND)=272.600 E(ANGL)=395.715 | | E(IMPR)=66.174 E(VDW )=23.276 E(CDIH)=32.494 E(NOE )=19.223 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1586.113 E(kin)=774.337 temperature=965.710 | | Etotal =811.776 grad(E)=68.859 E(BOND)=285.581 E(ANGL)=381.492 | | E(IMPR)=67.931 E(VDW )=20.408 E(CDIH)=40.636 E(NOE )=15.728 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1565.000 E(kin)=792.030 temperature=987.777 | | Etotal =772.970 grad(E)=69.490 E(BOND)=296.480 E(ANGL)=341.355 | | E(IMPR)=74.515 E(VDW )=19.116 E(CDIH)=32.824 E(NOE )=8.680 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1557.769 E(kin)=751.152 temperature=936.795 | | Etotal =806.617 grad(E)=71.041 E(BOND)=288.466 E(ANGL)=385.935 | | E(IMPR)=73.182 E(VDW )=18.935 E(CDIH)=23.193 E(NOE )=16.907 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1541.174 E(kin)=824.195 temperature=1027.891 | | Etotal =716.979 grad(E)=64.576 E(BOND)=263.354 E(ANGL)=323.945 | | E(IMPR)=65.730 E(VDW )=18.253 E(CDIH)=25.780 E(NOE )=19.917 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1580.062 E(kin)=797.346 temperature=994.406 | | Etotal =782.715 grad(E)=66.231 E(BOND)=268.473 E(ANGL)=357.169 | | E(IMPR)=95.276 E(VDW )=18.121 E(CDIH)=22.131 E(NOE )=21.546 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1583.472 E(kin)=803.657 temperature=1002.277 | | Etotal =779.815 grad(E)=67.756 E(BOND)=270.632 E(ANGL)=371.201 | | E(IMPR)=71.462 E(VDW )=19.718 E(CDIH)=27.039 E(NOE )=19.763 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1563.770 E(kin)=854.100 temperature=1065.187 | | Etotal =709.670 grad(E)=64.818 E(BOND)=249.483 E(ANGL)=312.891 | | E(IMPR)=68.047 E(VDW )=17.635 E(CDIH)=29.488 E(NOE )=32.126 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1575.386 E(kin)=811.275 temperature=1011.777 | | Etotal =764.111 grad(E)=66.029 E(BOND)=268.916 E(ANGL)=349.075 | | E(IMPR)=77.001 E(VDW )=16.456 E(CDIH)=31.925 E(NOE )=20.738 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1561.343 E(kin)=763.098 temperature=951.694 | | Etotal =798.245 grad(E)=68.091 E(BOND)=311.032 E(ANGL)=343.257 | | E(IMPR)=76.482 E(VDW )=15.379 E(CDIH)=34.940 E(NOE )=17.155 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1558.536 E(kin)=810.748 temperature=1011.121 | | Etotal =747.788 grad(E)=64.043 E(BOND)=235.762 E(ANGL)=361.895 | | E(IMPR)=90.014 E(VDW )=16.321 E(CDIH)=28.970 E(NOE )=14.826 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1577.629 E(kin)=790.320 temperature=985.643 | | Etotal =787.309 grad(E)=66.537 E(BOND)=241.643 E(ANGL)=387.532 | | E(IMPR)=88.131 E(VDW )=16.556 E(CDIH)=33.968 E(NOE )=19.479 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1581.428 E(kin)=807.792 temperature=1007.433 | | Etotal =773.636 grad(E)=67.276 E(BOND)=276.124 E(ANGL)=358.205 | | E(IMPR)=76.243 E(VDW )=18.549 E(CDIH)=31.706 E(NOE )=12.810 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1557.381 E(kin)=767.645 temperature=957.365 | | Etotal =789.736 grad(E)=66.989 E(BOND)=262.262 E(ANGL)=385.966 | | E(IMPR)=75.516 E(VDW )=17.081 E(CDIH)=28.121 E(NOE )=20.790 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1535.516 E(kin)=853.880 temperature=1064.912 | | Etotal =681.636 grad(E)=61.265 E(BOND)=223.773 E(ANGL)=336.356 | | E(IMPR)=59.943 E(VDW )=16.484 E(CDIH)=30.143 E(NOE )=14.937 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1559.664 E(kin)=780.181 temperature=972.998 | | Etotal =779.484 grad(E)=69.379 E(BOND)=283.541 E(ANGL)=371.322 | | E(IMPR)=63.970 E(VDW )=18.117 E(CDIH)=31.679 E(NOE )=10.854 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1564.967 E(kin)=832.650 temperature=1038.434 | | Etotal =732.318 grad(E)=66.569 E(BOND)=255.728 E(ANGL)=339.973 | | E(IMPR)=68.584 E(VDW )=19.136 E(CDIH)=39.503 E(NOE )=9.394 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1563.001 E(kin)=828.803 temperature=1033.637 | | Etotal =734.197 grad(E)=64.823 E(BOND)=239.338 E(ANGL)=335.768 | | E(IMPR)=79.044 E(VDW )=18.364 E(CDIH)=31.041 E(NOE )=30.642 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1564.891 E(kin)=770.811 temperature=961.313 | | Etotal =794.080 grad(E)=66.879 E(BOND)=276.272 E(ANGL)=374.145 | | E(IMPR)=76.110 E(VDW )=17.697 E(CDIH)=27.626 E(NOE )=22.229 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1589.640 E(kin)=766.257 temperature=955.633 | | Etotal =823.383 grad(E)=69.141 E(BOND)=283.018 E(ANGL)=385.620 | | E(IMPR)=86.220 E(VDW )=16.909 E(CDIH)=29.329 E(NOE )=22.288 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1598.180 E(kin)=789.183 temperature=984.226 | | Etotal =808.997 grad(E)=68.131 E(BOND)=288.567 E(ANGL)=356.771 | | E(IMPR)=91.179 E(VDW )=16.027 E(CDIH)=31.627 E(NOE )=24.827 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1542.737 E(kin)=786.980 temperature=981.478 | | Etotal =755.758 grad(E)=63.626 E(BOND)=250.265 E(ANGL)=356.454 | | E(IMPR)=64.612 E(VDW )=16.523 E(CDIH)=33.284 E(NOE )=34.620 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1557.273 E(kin)=775.346 temperature=966.969 | | Etotal =781.927 grad(E)=68.402 E(BOND)=325.381 E(ANGL)=310.624 | | E(IMPR)=69.486 E(VDW )=17.961 E(CDIH)=37.561 E(NOE )=20.914 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1572.686 E(kin)=820.833 temperature=1023.698 | | Etotal =751.852 grad(E)=65.532 E(BOND)=214.498 E(ANGL)=379.230 | | E(IMPR)=80.946 E(VDW )=20.444 E(CDIH)=41.846 E(NOE )=14.887 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1564.052 E(kin)=794.682 temperature=991.083 | | Etotal =769.371 grad(E)=65.570 E(BOND)=244.188 E(ANGL)=374.498 | | E(IMPR)=68.150 E(VDW )=20.746 E(CDIH)=36.376 E(NOE )=25.414 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1577.536 E(kin)=787.486 temperature=982.109 | | Etotal =790.051 grad(E)=67.962 E(BOND)=271.720 E(ANGL)=375.994 | | E(IMPR)=65.345 E(VDW )=18.214 E(CDIH)=45.308 E(NOE )=13.469 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1576.535 E(kin)=811.683 temperature=1012.286 | | Etotal =764.853 grad(E)=65.033 E(BOND)=252.598 E(ANGL)=362.332 | | E(IMPR)=77.908 E(VDW )=16.416 E(CDIH)=40.697 E(NOE )=14.902 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1581.630 E(kin)=736.922 temperature=919.049 | | Etotal =844.707 grad(E)=71.679 E(BOND)=310.382 E(ANGL)=381.484 | | E(IMPR)=73.774 E(VDW )=16.902 E(CDIH)=45.835 E(NOE )=16.331 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1599.338 E(kin)=826.670 temperature=1030.977 | | Etotal =772.669 grad(E)=66.195 E(BOND)=261.281 E(ANGL)=333.302 | | E(IMPR)=95.067 E(VDW )=17.420 E(CDIH)=41.744 E(NOE )=23.854 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1593.293 E(kin)=807.496 temperature=1007.065 | | Etotal =785.796 grad(E)=67.722 E(BOND)=276.517 E(ANGL)=333.097 | | E(IMPR)=103.409 E(VDW )=17.031 E(CDIH)=34.163 E(NOE )=21.579 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1558.107 E(kin)=804.162 temperature=1002.907 | | Etotal =753.945 grad(E)=64.721 E(BOND)=271.118 E(ANGL)=336.275 | | E(IMPR)=82.606 E(VDW )=14.308 E(CDIH)=25.118 E(NOE )=24.520 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1582.414 E(kin)=813.096 temperature=1014.048 | | Etotal =769.318 grad(E)=66.809 E(BOND)=262.956 E(ANGL)=338.100 | | E(IMPR)=101.873 E(VDW )=15.208 E(CDIH)=23.953 E(NOE )=27.228 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1594.982 E(kin)=759.932 temperature=947.746 | | Etotal =835.049 grad(E)=70.216 E(BOND)=295.391 E(ANGL)=381.440 | | E(IMPR)=89.072 E(VDW )=15.304 E(CDIH)=21.491 E(NOE )=32.351 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1583.742 E(kin)=781.150 temperature=974.207 | | Etotal =802.593 grad(E)=68.950 E(BOND)=293.310 E(ANGL)=366.508 | | E(IMPR)=78.152 E(VDW )=16.441 E(CDIH)=25.643 E(NOE )=22.538 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1584.909 E(kin)=782.874 temperature=976.357 | | Etotal =802.036 grad(E)=69.743 E(BOND)=300.740 E(ANGL)=370.754 | | E(IMPR)=54.144 E(VDW )=16.923 E(CDIH)=28.252 E(NOE )=31.222 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1578.522 E(kin)=830.665 temperature=1035.959 | | Etotal =747.857 grad(E)=66.417 E(BOND)=272.728 E(ANGL)=330.896 | | E(IMPR)=71.561 E(VDW )=16.989 E(CDIH)=30.696 E(NOE )=24.988 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1596.895 E(kin)=826.929 temperature=1031.300 | | Etotal =769.966 grad(E)=65.913 E(BOND)=295.165 E(ANGL)=336.016 | | E(IMPR)=63.175 E(VDW )=15.628 E(CDIH)=40.058 E(NOE )=19.924 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1636.337 E(kin)=821.242 temperature=1024.208 | | Etotal =815.095 grad(E)=67.306 E(BOND)=279.104 E(ANGL)=339.249 | | E(IMPR)=97.778 E(VDW )=16.522 E(CDIH)=45.793 E(NOE )=36.649 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1602.237 E(kin)=801.898 temperature=1000.083 | | Etotal =800.339 grad(E)=67.270 E(BOND)=278.486 E(ANGL)=363.299 | | E(IMPR)=76.997 E(VDW )=19.178 E(CDIH)=51.494 E(NOE )=10.886 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1586.506 E(kin)=763.863 temperature=952.647 | | Etotal =822.644 grad(E)=70.990 E(BOND)=295.166 E(ANGL)=365.500 | | E(IMPR)=94.297 E(VDW )=19.304 E(CDIH)=36.050 E(NOE )=12.327 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1551.867 E(kin)=814.157 temperature=1015.372 | | Etotal =737.710 grad(E)=65.678 E(BOND)=252.269 E(ANGL)=347.619 | | E(IMPR)=73.858 E(VDW )=17.973 E(CDIH)=27.348 E(NOE )=18.641 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1578.239 E(kin)=799.823 temperature=997.495 | | Etotal =778.416 grad(E)=67.017 E(BOND)=269.632 E(ANGL)=359.350 | | E(IMPR)=82.296 E(VDW )=16.480 E(CDIH)=26.310 E(NOE )=24.348 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1594.000 E(kin)=789.421 temperature=984.522 | | Etotal =804.579 grad(E)=68.339 E(BOND)=295.141 E(ANGL)=360.230 | | E(IMPR)=84.022 E(VDW )=17.489 E(CDIH)=27.416 E(NOE )=20.279 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1593.934 E(kin)=804.522 temperature=1003.355 | | Etotal =789.412 grad(E)=67.979 E(BOND)=257.585 E(ANGL)=371.882 | | E(IMPR)=89.027 E(VDW )=17.800 E(CDIH)=30.575 E(NOE )=22.543 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1576.264 E(kin)=733.445 temperature=914.712 | | Etotal =842.819 grad(E)=67.421 E(BOND)=291.364 E(ANGL)=369.908 | | E(IMPR)=113.127 E(VDW )=18.368 E(CDIH)=37.950 E(NOE )=12.102 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1616.122 E(kin)=783.965 temperature=977.718 | | Etotal =832.157 grad(E)=69.444 E(BOND)=298.470 E(ANGL)=373.568 | | E(IMPR)=75.445 E(VDW )=20.004 E(CDIH)=42.103 E(NOE )=22.567 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1604.862 E(kin)=783.373 temperature=976.979 | | Etotal =821.489 grad(E)=68.828 E(BOND)=279.598 E(ANGL)=376.800 | | E(IMPR)=76.201 E(VDW )=20.664 E(CDIH)=39.615 E(NOE )=28.611 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1584.428 E(kin)=786.541 temperature=980.930 | | Etotal =797.887 grad(E)=68.906 E(BOND)=294.210 E(ANGL)=354.316 | | E(IMPR)=58.423 E(VDW )=22.712 E(CDIH)=38.870 E(NOE )=29.355 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1565.701 E(kin)=738.430 temperature=920.929 | | Etotal =827.271 grad(E)=69.362 E(BOND)=281.014 E(ANGL)=390.620 | | E(IMPR)=82.145 E(VDW )=23.988 E(CDIH)=37.696 E(NOE )=11.808 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1596.932 E(kin)=809.913 temperature=1010.079 | | Etotal =787.019 grad(E)=64.361 E(BOND)=220.759 E(ANGL)=413.361 | | E(IMPR)=76.577 E(VDW )=25.143 E(CDIH)=38.799 E(NOE )=12.380 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1608.038 E(kin)=755.300 temperature=941.968 | | Etotal =852.738 grad(E)=70.602 E(BOND)=302.930 E(ANGL)=356.928 | | E(IMPR)=117.100 E(VDW )=25.252 E(CDIH)=37.873 E(NOE )=12.655 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1615.786 E(kin)=753.974 temperature=940.314 | | Etotal =861.812 grad(E)=69.864 E(BOND)=319.361 E(ANGL)=371.281 | | E(IMPR)=85.597 E(VDW )=24.552 E(CDIH)=44.765 E(NOE )=16.256 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1605.538 E(kin)=815.488 temperature=1017.031 | | Etotal =790.050 grad(E)=67.339 E(BOND)=283.821 E(ANGL)=343.429 | | E(IMPR)=80.966 E(VDW )=21.356 E(CDIH)=41.474 E(NOE )=19.003 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1596.327 E(kin)=757.124 temperature=944.244 | | Etotal =839.203 grad(E)=69.475 E(BOND)=280.147 E(ANGL)=408.595 | | E(IMPR)=78.017 E(VDW )=20.006 E(CDIH)=37.963 E(NOE )=14.475 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1631.250 E(kin)=768.529 temperature=958.466 | | Etotal =862.721 grad(E)=70.445 E(BOND)=314.030 E(ANGL)=382.358 | | E(IMPR)=72.262 E(VDW )=21.082 E(CDIH)=50.178 E(NOE )=22.811 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1619.112 E(kin)=866.566 temperature=1080.733 | | Etotal =752.546 grad(E)=63.506 E(BOND)=243.236 E(ANGL)=337.135 | | E(IMPR)=72.125 E(VDW )=21.828 E(CDIH)=55.171 E(NOE )=23.052 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1620.328 E(kin)=849.870 temperature=1059.911 | | Etotal =770.458 grad(E)=66.268 E(BOND)=264.013 E(ANGL)=337.595 | | E(IMPR)=72.849 E(VDW )=20.413 E(CDIH)=56.048 E(NOE )=19.539 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1614.637 E(kin)=820.326 temperature=1023.065 | | Etotal =794.311 grad(E)=65.933 E(BOND)=269.971 E(ANGL)=345.044 | | E(IMPR)=71.581 E(VDW )=19.266 E(CDIH)=49.587 E(NOE )=38.861 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1595.936 E(kin)=804.569 temperature=1003.414 | | Etotal =791.367 grad(E)=64.798 E(BOND)=261.569 E(ANGL)=389.718 | | E(IMPR)=62.167 E(VDW )=17.842 E(CDIH)=43.905 E(NOE )=16.167 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1621.251 E(kin)=838.372 temperature=1045.571 | | Etotal =782.879 grad(E)=66.672 E(BOND)=264.193 E(ANGL)=355.458 | | E(IMPR)=82.941 E(VDW )=17.538 E(CDIH)=48.405 E(NOE )=14.346 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1601.963 E(kin)=846.906 temperature=1056.214 | | Etotal =755.058 grad(E)=66.181 E(BOND)=261.234 E(ANGL)=321.106 | | E(IMPR)=77.061 E(VDW )=18.168 E(CDIH)=46.771 E(NOE )=30.717 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1589.451 E(kin)=813.154 temperature=1014.120 | | Etotal =776.298 grad(E)=64.634 E(BOND)=259.957 E(ANGL)=347.217 | | E(IMPR)=89.255 E(VDW )=17.697 E(CDIH)=47.385 E(NOE )=14.787 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1584.618 E(kin)=828.858 temperature=1033.706 | | Etotal =755.760 grad(E)=64.543 E(BOND)=240.005 E(ANGL)=354.481 | | E(IMPR)=73.585 E(VDW )=16.728 E(CDIH)=54.236 E(NOE )=16.726 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1580.261 E(kin)=812.617 temperature=1013.451 | | Etotal =767.644 grad(E)=64.498 E(BOND)=245.657 E(ANGL)=338.522 | | E(IMPR)=99.263 E(VDW )=18.449 E(CDIH)=53.303 E(NOE )=12.449 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1599.841 E(kin)=767.721 temperature=957.459 | | Etotal =832.120 grad(E)=67.918 E(BOND)=280.278 E(ANGL)=366.212 | | E(IMPR)=96.683 E(VDW )=20.527 E(CDIH)=58.187 E(NOE )=10.232 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1594.746 E(kin)=812.998 temperature=1013.926 | | Etotal =781.748 grad(E)=65.460 E(BOND)=241.120 E(ANGL)=359.941 | | E(IMPR)=75.734 E(VDW )=23.219 E(CDIH)=58.911 E(NOE )=22.822 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1624.091 E(kin)=779.512 temperature=972.165 | | Etotal =844.578 grad(E)=67.125 E(BOND)=306.974 E(ANGL)=342.062 | | E(IMPR)=81.923 E(VDW )=25.536 E(CDIH)=60.370 E(NOE )=27.714 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1632.696 E(kin)=835.767 temperature=1042.323 | | Etotal =796.929 grad(E)=64.829 E(BOND)=257.998 E(ANGL)=334.195 | | E(IMPR)=92.557 E(VDW )=24.745 E(CDIH)=65.737 E(NOE )=21.697 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1656.552 E(kin)=762.402 temperature=950.826 | | Etotal =894.150 grad(E)=70.631 E(BOND)=300.219 E(ANGL)=397.315 | | E(IMPR)=87.270 E(VDW )=22.481 E(CDIH)=63.564 E(NOE )=23.300 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1644.328 E(kin)=816.018 temperature=1017.692 | | Etotal =828.310 grad(E)=64.710 E(BOND)=240.084 E(ANGL)=386.474 | | E(IMPR)=97.806 E(VDW )=21.049 E(CDIH)=59.605 E(NOE )=23.292 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1629.907 E(kin)=800.618 temperature=998.487 | | Etotal =829.289 grad(E)=63.390 E(BOND)=245.166 E(ANGL)=381.991 | | E(IMPR)=98.013 E(VDW )=21.314 E(CDIH)=55.761 E(NOE )=27.044 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1639.869 E(kin)=816.924 temperature=1018.823 | | Etotal =822.945 grad(E)=68.619 E(BOND)=271.519 E(ANGL)=365.971 | | E(IMPR)=80.583 E(VDW )=21.681 E(CDIH)=58.291 E(NOE )=24.899 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1632.269 E(kin)=762.486 temperature=950.931 | | Etotal =869.783 grad(E)=71.298 E(BOND)=286.575 E(ANGL)=395.151 | | E(IMPR)=90.394 E(VDW )=23.154 E(CDIH)=62.794 E(NOE )=11.715 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1629.321 E(kin)=801.167 temperature=999.171 | | Etotal =828.154 grad(E)=67.509 E(BOND)=254.640 E(ANGL)=371.451 | | E(IMPR)=96.310 E(VDW )=22.071 E(CDIH)=66.085 E(NOE )=17.597 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1646.300 E(kin)=786.212 temperature=980.520 | | Etotal =860.088 grad(E)=67.520 E(BOND)=298.743 E(ANGL)=367.574 | | E(IMPR)=99.650 E(VDW )=22.224 E(CDIH)=55.032 E(NOE )=16.866 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1627.138 E(kin)=851.324 temperature=1061.724 | | Etotal =775.815 grad(E)=65.739 E(BOND)=247.139 E(ANGL)=321.152 | | E(IMPR)=110.107 E(VDW )=20.667 E(CDIH)=49.387 E(NOE )=27.363 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1624.783 E(kin)=798.313 temperature=995.612 | | Etotal =826.470 grad(E)=68.897 E(BOND)=277.573 E(ANGL)=392.926 | | E(IMPR)=73.055 E(VDW )=19.514 E(CDIH)=48.011 E(NOE )=15.390 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1603.347 E(kin)=746.533 temperature=931.034 | | Etotal =856.814 grad(E)=68.393 E(BOND)=286.148 E(ANGL)=403.689 | | E(IMPR)=78.194 E(VDW )=20.155 E(CDIH)=43.340 E(NOE )=25.288 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2971.965 E(kin)=838.932 temperature=1046.270 | | Etotal =2133.033 grad(E)=155.889 E(BOND)=277.862 E(ANGL)=850.461 | | E(IMPR)=930.844 E(VDW )=18.590 E(CDIH)=38.094 E(NOE )=17.183 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1886.560 E(kin)=862.616 temperature=1075.808 | | Etotal =1023.943 grad(E)=113.546 E(BOND)=296.623 E(ANGL)=390.841 | | E(IMPR)=222.983 E(VDW )=16.319 E(CDIH)=46.832 E(NOE )=50.346 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1781.731 E(kin)=838.307 temperature=1045.490 | | Etotal =943.423 grad(E)=104.594 E(BOND)=256.965 E(ANGL)=388.268 | | E(IMPR)=190.834 E(VDW )=16.748 E(CDIH)=59.059 E(NOE )=31.549 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1753.916 E(kin)=750.367 temperature=935.816 | | Etotal =1003.549 grad(E)=108.324 E(BOND)=283.784 E(ANGL)=433.344 | | E(IMPR)=195.818 E(VDW )=15.795 E(CDIH)=57.104 E(NOE )=17.704 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1733.783 E(kin)=798.506 temperature=995.852 | | Etotal =935.277 grad(E)=105.259 E(BOND)=243.668 E(ANGL)=409.063 | | E(IMPR)=164.149 E(VDW )=16.608 E(CDIH)=72.522 E(NOE )=29.268 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1721.175 E(kin)=818.930 temperature=1021.324 | | Etotal =902.245 grad(E)=89.435 E(BOND)=273.251 E(ANGL)=386.577 | | E(IMPR)=128.008 E(VDW )=17.809 E(CDIH)=66.388 E(NOE )=30.213 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1751.777 E(kin)=813.599 temperature=1014.676 | | Etotal =938.178 grad(E)=96.991 E(BOND)=266.406 E(ANGL)=446.331 | | E(IMPR)=122.741 E(VDW )=18.569 E(CDIH)=66.972 E(NOE )=17.160 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1751.075 E(kin)=827.221 temperature=1031.664 | | Etotal =923.854 grad(E)=95.328 E(BOND)=274.198 E(ANGL)=405.091 | | E(IMPR)=130.117 E(VDW )=17.792 E(CDIH)=79.184 E(NOE )=17.470 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1747.732 E(kin)=768.647 temperature=958.614 | | Etotal =979.086 grad(E)=96.488 E(BOND)=288.275 E(ANGL)=433.836 | | E(IMPR)=144.488 E(VDW )=16.556 E(CDIH)=82.989 E(NOE )=12.943 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1736.714 E(kin)=755.622 temperature=942.370 | | Etotal =981.093 grad(E)=98.778 E(BOND)=312.667 E(ANGL)=425.136 | | E(IMPR)=133.912 E(VDW )=13.759 E(CDIH)=77.880 E(NOE )=17.738 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1764.365 E(kin)=821.121 temperature=1024.057 | | Etotal =943.243 grad(E)=99.358 E(BOND)=292.433 E(ANGL)=381.376 | | E(IMPR)=140.684 E(VDW )=14.585 E(CDIH)=84.215 E(NOE )=29.950 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1748.808 E(kin)=770.469 temperature=960.886 | | Etotal =978.339 grad(E)=97.112 E(BOND)=291.602 E(ANGL)=466.224 | | E(IMPR)=115.500 E(VDW )=15.252 E(CDIH)=78.621 E(NOE )=11.140 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1727.685 E(kin)=853.525 temperature=1064.469 | | Etotal =874.160 grad(E)=94.104 E(BOND)=242.909 E(ANGL)=408.995 | | E(IMPR)=131.912 E(VDW )=16.327 E(CDIH)=61.756 E(NOE )=12.262 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1703.607 E(kin)=780.306 temperature=973.155 | | Etotal =923.301 grad(E)=101.123 E(BOND)=293.227 E(ANGL)=383.644 | | E(IMPR)=150.882 E(VDW )=16.900 E(CDIH)=57.356 E(NOE )=21.291 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1705.523 E(kin)=805.773 temperature=1004.915 | | Etotal =899.750 grad(E)=95.610 E(BOND)=284.734 E(ANGL)=399.157 | | E(IMPR)=122.995 E(VDW )=17.646 E(CDIH)=59.255 E(NOE )=15.963 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1718.443 E(kin)=767.557 temperature=957.255 | | Etotal =950.886 grad(E)=98.650 E(BOND)=280.866 E(ANGL)=428.169 | | E(IMPR)=151.646 E(VDW )=16.008 E(CDIH)=54.587 E(NOE )=19.610 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1752.717 E(kin)=776.956 temperature=968.977 | | Etotal =975.761 grad(E)=103.872 E(BOND)=331.912 E(ANGL)=428.854 | | E(IMPR)=121.068 E(VDW )=15.887 E(CDIH)=61.450 E(NOE )=16.590 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1717.772 E(kin)=760.511 temperature=948.468 | | Etotal =957.261 grad(E)=97.557 E(BOND)=297.147 E(ANGL)=422.291 | | E(IMPR)=148.597 E(VDW )=17.338 E(CDIH)=52.956 E(NOE )=18.933 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1728.372 E(kin)=792.322 temperature=988.141 | | Etotal =936.049 grad(E)=96.081 E(BOND)=292.407 E(ANGL)=403.229 | | E(IMPR)=138.797 E(VDW )=20.115 E(CDIH)=54.330 E(NOE )=27.171 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1724.897 E(kin)=815.209 temperature=1016.684 | | Etotal =909.688 grad(E)=93.958 E(BOND)=281.487 E(ANGL)=412.671 | | E(IMPR)=111.693 E(VDW )=18.983 E(CDIH)=56.685 E(NOE )=28.169 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1759.110 E(kin)=813.025 temperature=1013.959 | | Etotal =946.085 grad(E)=99.436 E(BOND)=287.952 E(ANGL)=430.553 | | E(IMPR)=124.768 E(VDW )=20.886 E(CDIH)=64.494 E(NOE )=17.433 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1755.294 E(kin)=851.361 temperature=1061.770 | | Etotal =903.933 grad(E)=93.993 E(BOND)=270.272 E(ANGL)=417.534 | | E(IMPR)=118.606 E(VDW )=22.859 E(CDIH)=59.851 E(NOE )=14.810 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1747.416 E(kin)=782.441 temperature=975.817 | | Etotal =964.975 grad(E)=94.742 E(BOND)=264.098 E(ANGL)=457.824 | | E(IMPR)=139.465 E(VDW )=20.678 E(CDIH)=56.098 E(NOE )=26.813 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1734.801 E(kin)=757.643 temperature=944.890 | | Etotal =977.158 grad(E)=97.255 E(BOND)=320.592 E(ANGL)=415.649 | | E(IMPR)=126.428 E(VDW )=21.405 E(CDIH)=63.966 E(NOE )=29.118 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1728.475 E(kin)=827.495 temperature=1032.006 | | Etotal =900.980 grad(E)=90.083 E(BOND)=263.333 E(ANGL)=406.312 | | E(IMPR)=125.978 E(VDW )=21.442 E(CDIH)=62.045 E(NOE )=21.869 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1746.933 E(kin)=768.661 temperature=958.631 | | Etotal =978.272 grad(E)=95.611 E(BOND)=284.592 E(ANGL)=460.594 | | E(IMPR)=121.613 E(VDW )=21.854 E(CDIH)=66.131 E(NOE )=23.488 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1726.486 E(kin)=819.808 temperature=1022.419 | | Etotal =906.678 grad(E)=95.652 E(BOND)=276.542 E(ANGL)=395.798 | | E(IMPR)=131.285 E(VDW )=20.293 E(CDIH)=68.460 E(NOE )=14.300 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1714.424 E(kin)=789.161 temperature=984.198 | | Etotal =925.263 grad(E)=95.919 E(BOND)=302.755 E(ANGL)=380.657 | | E(IMPR)=140.944 E(VDW )=18.100 E(CDIH)=58.928 E(NOE )=23.879 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1734.377 E(kin)=813.147 temperature=1014.112 | | Etotal =921.230 grad(E)=96.920 E(BOND)=250.876 E(ANGL)=441.081 | | E(IMPR)=132.979 E(VDW )=17.212 E(CDIH)=54.548 E(NOE )=24.534 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1737.000 E(kin)=792.293 temperature=988.104 | | Etotal =944.707 grad(E)=94.621 E(BOND)=283.864 E(ANGL)=442.710 | | E(IMPR)=127.724 E(VDW )=14.946 E(CDIH)=62.672 E(NOE )=12.791 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1738.305 E(kin)=805.226 temperature=1004.233 | | Etotal =933.079 grad(E)=96.667 E(BOND)=289.820 E(ANGL)=431.431 | | E(IMPR)=125.636 E(VDW )=15.094 E(CDIH)=54.046 E(NOE )=17.052 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1747.312 E(kin)=805.636 temperature=1004.744 | | Etotal =941.676 grad(E)=99.435 E(BOND)=305.596 E(ANGL)=413.361 | | E(IMPR)=127.027 E(VDW )=16.457 E(CDIH)=54.467 E(NOE )=24.768 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1732.571 E(kin)=819.394 temperature=1021.903 | | Etotal =913.177 grad(E)=94.382 E(BOND)=277.684 E(ANGL)=421.267 | | E(IMPR)=110.139 E(VDW )=16.420 E(CDIH)=53.197 E(NOE )=34.472 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1707.612 E(kin)=836.049 temperature=1042.675 | | Etotal =871.562 grad(E)=88.956 E(BOND)=254.659 E(ANGL)=414.246 | | E(IMPR)=107.590 E(VDW )=18.060 E(CDIH)=55.180 E(NOE )=21.827 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1730.658 E(kin)=772.114 temperature=962.938 | | Etotal =958.544 grad(E)=100.398 E(BOND)=299.165 E(ANGL)=437.194 | | E(IMPR)=133.252 E(VDW )=17.091 E(CDIH)=50.599 E(NOE )=21.243 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1742.395 E(kin)=824.259 temperature=1027.970 | | Etotal =918.136 grad(E)=97.037 E(BOND)=285.395 E(ANGL)=424.193 | | E(IMPR)=122.471 E(VDW )=15.944 E(CDIH)=52.012 E(NOE )=18.122 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1724.770 E(kin)=806.093 temperature=1005.315 | | Etotal =918.677 grad(E)=98.520 E(BOND)=273.193 E(ANGL)=412.936 | | E(IMPR)=131.540 E(VDW )=19.374 E(CDIH)=52.171 E(NOE )=29.462 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1736.964 E(kin)=835.481 temperature=1041.966 | | Etotal =901.483 grad(E)=101.045 E(BOND)=237.097 E(ANGL)=452.989 | | E(IMPR)=123.351 E(VDW )=19.026 E(CDIH)=50.195 E(NOE )=18.826 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1723.653 E(kin)=792.202 temperature=987.990 | | Etotal =931.452 grad(E)=92.149 E(BOND)=306.206 E(ANGL)=421.876 | | E(IMPR)=114.038 E(VDW )=17.640 E(CDIH)=54.309 E(NOE )=17.382 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1734.344 E(kin)=823.347 temperature=1026.832 | | Etotal =910.997 grad(E)=94.080 E(BOND)=294.612 E(ANGL)=373.576 | | E(IMPR)=145.804 E(VDW )=17.713 E(CDIH)=58.109 E(NOE )=21.183 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1718.698 E(kin)=860.295 temperature=1072.912 | | Etotal =858.403 grad(E)=89.702 E(BOND)=286.139 E(ANGL)=383.842 | | E(IMPR)=85.709 E(VDW )=17.836 E(CDIH)=59.906 E(NOE )=24.971 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1744.047 E(kin)=767.121 temperature=956.711 | | Etotal =976.926 grad(E)=100.183 E(BOND)=311.297 E(ANGL)=440.672 | | E(IMPR)=124.467 E(VDW )=15.452 E(CDIH)=51.884 E(NOE )=33.153 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1748.305 E(kin)=784.139 temperature=977.935 | | Etotal =964.166 grad(E)=97.817 E(BOND)=308.804 E(ANGL)=429.544 | | E(IMPR)=127.508 E(VDW )=15.697 E(CDIH)=59.907 E(NOE )=22.705 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1745.140 E(kin)=822.062 temperature=1025.230 | | Etotal =923.078 grad(E)=99.375 E(BOND)=340.533 E(ANGL)=375.338 | | E(IMPR)=111.815 E(VDW )=15.592 E(CDIH)=66.515 E(NOE )=13.284 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1726.011 E(kin)=814.472 temperature=1015.764 | | Etotal =911.540 grad(E)=96.734 E(BOND)=308.477 E(ANGL)=386.843 | | E(IMPR)=127.323 E(VDW )=14.774 E(CDIH)=62.884 E(NOE )=11.239 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1727.279 E(kin)=734.386 temperature=915.886 | | Etotal =992.893 grad(E)=100.091 E(BOND)=286.398 E(ANGL)=453.689 | | E(IMPR)=136.516 E(VDW )=14.029 E(CDIH)=74.336 E(NOE )=27.925 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1737.864 E(kin)=799.898 temperature=997.589 | | Etotal =937.966 grad(E)=94.096 E(BOND)=304.228 E(ANGL)=420.819 | | E(IMPR)=116.118 E(VDW )=14.476 E(CDIH)=67.910 E(NOE )=14.415 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1759.395 E(kin)=781.325 temperature=974.425 | | Etotal =978.070 grad(E)=102.611 E(BOND)=299.809 E(ANGL)=446.130 | | E(IMPR)=133.233 E(VDW )=14.595 E(CDIH)=69.405 E(NOE )=14.898 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1726.679 E(kin)=738.741 temperature=921.317 | | Etotal =987.938 grad(E)=97.614 E(BOND)=314.295 E(ANGL)=447.204 | | E(IMPR)=127.880 E(VDW )=13.735 E(CDIH)=68.819 E(NOE )=16.005 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1760.925 E(kin)=751.567 temperature=937.313 | | Etotal =1009.358 grad(E)=98.393 E(BOND)=352.836 E(ANGL)=436.063 | | E(IMPR)=117.630 E(VDW )=14.247 E(CDIH)=68.721 E(NOE )=19.861 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1748.430 E(kin)=868.763 temperature=1083.473 | | Etotal =879.668 grad(E)=96.946 E(BOND)=272.969 E(ANGL)=386.170 | | E(IMPR)=115.712 E(VDW )=14.386 E(CDIH)=64.647 E(NOE )=25.784 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1744.886 E(kin)=845.258 temperature=1054.159 | | Etotal =899.628 grad(E)=97.292 E(BOND)=260.678 E(ANGL)=412.898 | | E(IMPR)=128.602 E(VDW )=14.755 E(CDIH)=61.051 E(NOE )=21.645 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1706.799 E(kin)=833.814 temperature=1039.887 | | Etotal =872.985 grad(E)=94.628 E(BOND)=300.303 E(ANGL)=371.838 | | E(IMPR)=103.208 E(VDW )=14.454 E(CDIH)=64.830 E(NOE )=18.352 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1739.136 E(kin)=826.503 temperature=1030.769 | | Etotal =912.633 grad(E)=97.055 E(BOND)=315.714 E(ANGL)=406.516 | | E(IMPR)=94.928 E(VDW )=14.826 E(CDIH)=62.132 E(NOE )=18.517 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1723.682 E(kin)=793.339 temperature=989.408 | | Etotal =930.343 grad(E)=96.149 E(BOND)=314.894 E(ANGL)=423.960 | | E(IMPR)=97.367 E(VDW )=15.103 E(CDIH)=59.896 E(NOE )=19.123 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1712.611 E(kin)=785.235 temperature=979.302 | | Etotal =927.375 grad(E)=93.870 E(BOND)=305.581 E(ANGL)=439.989 | | E(IMPR)=98.472 E(VDW )=15.838 E(CDIH)=57.940 E(NOE )=9.556 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1727.230 E(kin)=827.377 temperature=1031.858 | | Etotal =899.853 grad(E)=96.562 E(BOND)=274.822 E(ANGL)=411.567 | | E(IMPR)=123.832 E(VDW )=15.813 E(CDIH)=55.127 E(NOE )=18.692 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1743.026 E(kin)=797.465 temperature=994.554 | | Etotal =945.561 grad(E)=100.980 E(BOND)=314.635 E(ANGL)=431.190 | | E(IMPR)=92.520 E(VDW )=15.415 E(CDIH)=58.232 E(NOE )=33.569 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1746.262 E(kin)=797.834 temperature=995.014 | | Etotal =948.429 grad(E)=98.627 E(BOND)=275.442 E(ANGL)=463.013 | | E(IMPR)=116.157 E(VDW )=16.518 E(CDIH)=63.215 E(NOE )=14.083 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1745.528 E(kin)=792.973 temperature=988.952 | | Etotal =952.555 grad(E)=103.622 E(BOND)=305.211 E(ANGL)=433.298 | | E(IMPR)=122.617 E(VDW )=15.756 E(CDIH)=60.184 E(NOE )=15.490 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1740.571 E(kin)=781.831 temperature=975.057 | | Etotal =958.740 grad(E)=97.763 E(BOND)=323.996 E(ANGL)=423.920 | | E(IMPR)=113.009 E(VDW )=16.915 E(CDIH)=55.334 E(NOE )=25.566 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1739.829 E(kin)=766.826 temperature=956.343 | | Etotal =973.003 grad(E)=95.979 E(BOND)=294.728 E(ANGL)=457.752 | | E(IMPR)=120.435 E(VDW )=17.612 E(CDIH)=55.844 E(NOE )=26.632 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1748.977 E(kin)=780.180 temperature=972.997 | | Etotal =968.797 grad(E)=98.136 E(BOND)=349.609 E(ANGL)=399.872 | | E(IMPR)=118.830 E(VDW )=18.521 E(CDIH)=55.443 E(NOE )=26.522 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1726.388 E(kin)=763.389 temperature=952.057 | | Etotal =962.999 grad(E)=100.237 E(BOND)=311.132 E(ANGL)=437.773 | | E(IMPR)=118.424 E(VDW )=17.589 E(CDIH)=54.454 E(NOE )=23.626 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1749.347 E(kin)=828.029 temperature=1032.672 | | Etotal =921.317 grad(E)=93.625 E(BOND)=309.439 E(ANGL)=398.493 | | E(IMPR)=122.550 E(VDW )=18.155 E(CDIH)=55.268 E(NOE )=17.412 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1726.239 E(kin)=838.448 temperature=1045.666 | | Etotal =887.791 grad(E)=98.079 E(BOND)=295.615 E(ANGL)=394.526 | | E(IMPR)=110.902 E(VDW )=17.912 E(CDIH)=55.081 E(NOE )=13.755 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1705.548 E(kin)=783.434 temperature=977.056 | | Etotal =922.113 grad(E)=94.251 E(BOND)=309.023 E(ANGL)=403.288 | | E(IMPR)=106.135 E(VDW )=18.131 E(CDIH)=56.940 E(NOE )=28.597 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1722.438 E(kin)=765.664 temperature=954.894 | | Etotal =956.773 grad(E)=99.188 E(BOND)=322.653 E(ANGL)=438.522 | | E(IMPR)=105.398 E(VDW )=18.181 E(CDIH)=54.021 E(NOE )=17.998 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1713.133 E(kin)=780.844 temperature=973.825 | | Etotal =932.289 grad(E)=95.675 E(BOND)=245.113 E(ANGL)=484.383 | | E(IMPR)=112.931 E(VDW )=17.981 E(CDIH)=54.663 E(NOE )=17.219 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1695.958 E(kin)=790.900 temperature=986.367 | | Etotal =905.057 grad(E)=96.126 E(BOND)=290.277 E(ANGL)=437.019 | | E(IMPR)=95.023 E(VDW )=18.508 E(CDIH)=50.848 E(NOE )=13.381 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1726.837 E(kin)=798.141 temperature=995.398 | | Etotal =928.695 grad(E)=100.612 E(BOND)=317.126 E(ANGL)=407.349 | | E(IMPR)=121.180 E(VDW )=18.310 E(CDIH)=47.878 E(NOE )=16.853 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1738.542 E(kin)=799.607 temperature=997.225 | | Etotal =938.935 grad(E)=97.203 E(BOND)=293.150 E(ANGL)=451.520 | | E(IMPR)=107.784 E(VDW )=17.237 E(CDIH)=48.757 E(NOE )=20.486 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1746.987 E(kin)=786.092 temperature=980.371 | | Etotal =960.895 grad(E)=99.026 E(BOND)=314.828 E(ANGL)=447.369 | | E(IMPR)=103.663 E(VDW )=17.829 E(CDIH)=54.580 E(NOE )=22.627 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1725.647 E(kin)=838.683 temperature=1045.959 | | Etotal =886.965 grad(E)=95.354 E(BOND)=313.790 E(ANGL)=362.860 | | E(IMPR)=111.405 E(VDW )=16.433 E(CDIH)=52.664 E(NOE )=29.813 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1732.372 E(kin)=794.425 temperature=990.763 | | Etotal =937.947 grad(E)=96.419 E(BOND)=277.620 E(ANGL)=476.919 | | E(IMPR)=100.804 E(VDW )=16.267 E(CDIH)=44.537 E(NOE )=21.801 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1756.720 E(kin)=833.894 temperature=1039.987 | | Etotal =922.826 grad(E)=96.744 E(BOND)=306.462 E(ANGL)=400.119 | | E(IMPR)=118.915 E(VDW )=17.157 E(CDIH)=49.944 E(NOE )=30.230 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1743.291 E(kin)=801.244 temperature=999.267 | | Etotal =942.046 grad(E)=99.047 E(BOND)=294.700 E(ANGL)=425.794 | | E(IMPR)=121.695 E(VDW )=15.066 E(CDIH)=56.333 E(NOE )=28.459 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1754.437 E(kin)=792.856 temperature=988.806 | | Etotal =961.581 grad(E)=99.741 E(BOND)=294.018 E(ANGL)=446.873 | | E(IMPR)=123.222 E(VDW )=14.430 E(CDIH)=54.318 E(NOE )=28.721 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1750.370 E(kin)=851.136 temperature=1061.490 | | Etotal =899.234 grad(E)=97.533 E(BOND)=285.202 E(ANGL)=392.002 | | E(IMPR)=132.560 E(VDW )=15.187 E(CDIH)=51.359 E(NOE )=22.924 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1723.754 E(kin)=793.115 temperature=989.129 | | Etotal =930.639 grad(E)=97.651 E(BOND)=283.085 E(ANGL)=430.803 | | E(IMPR)=128.592 E(VDW )=14.667 E(CDIH)=55.096 E(NOE )=18.395 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1740.950 E(kin)=828.900 temperature=1033.758 | | Etotal =912.050 grad(E)=99.600 E(BOND)=307.711 E(ANGL)=413.391 | | E(IMPR)=90.607 E(VDW )=13.605 E(CDIH)=60.049 E(NOE )=26.687 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1742.944 E(kin)=789.586 temperature=984.728 | | Etotal =953.359 grad(E)=101.012 E(BOND)=338.868 E(ANGL)=404.275 | | E(IMPR)=114.944 E(VDW )=14.634 E(CDIH)=56.361 E(NOE )=24.277 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1717.453 E(kin)=791.639 temperature=987.289 | | Etotal =925.814 grad(E)=98.700 E(BOND)=286.957 E(ANGL)=425.987 | | E(IMPR)=118.733 E(VDW )=14.974 E(CDIH)=49.760 E(NOE )=29.404 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1709.861 E(kin)=836.057 temperature=1042.684 | | Etotal =873.803 grad(E)=94.942 E(BOND)=291.069 E(ANGL)=404.334 | | E(IMPR)=100.446 E(VDW )=14.114 E(CDIH)=47.623 E(NOE )=16.217 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1717.505 E(kin)=769.416 temperature=959.573 | | Etotal =948.089 grad(E)=100.040 E(BOND)=310.313 E(ANGL)=432.499 | | E(IMPR)=115.808 E(VDW )=14.947 E(CDIH)=50.254 E(NOE )=24.268 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1715.841 E(kin)=823.042 temperature=1026.452 | | Etotal =892.799 grad(E)=97.733 E(BOND)=282.073 E(ANGL)=410.544 | | E(IMPR)=114.449 E(VDW )=14.824 E(CDIH)=48.892 E(NOE )=22.017 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1709.814 E(kin)=782.571 temperature=975.980 | | Etotal =927.242 grad(E)=99.834 E(BOND)=296.918 E(ANGL)=454.776 | | E(IMPR)=88.541 E(VDW )=15.824 E(CDIH)=53.631 E(NOE )=17.553 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1709.799 E(kin)=774.194 temperature=965.532 | | Etotal =935.605 grad(E)=98.469 E(BOND)=305.243 E(ANGL)=420.911 | | E(IMPR)=124.970 E(VDW )=16.503 E(CDIH)=50.554 E(NOE )=17.425 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1710.023 E(kin)=790.019 temperature=985.268 | | Etotal =920.004 grad(E)=98.050 E(BOND)=296.492 E(ANGL)=440.035 | | E(IMPR)=103.743 E(VDW )=17.083 E(CDIH)=49.385 E(NOE )=13.266 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1715.324 E(kin)=798.639 temperature=996.018 | | Etotal =916.685 grad(E)=94.847 E(BOND)=306.625 E(ANGL)=392.218 | | E(IMPR)=133.046 E(VDW )=18.396 E(CDIH)=52.105 E(NOE )=14.295 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1715.046 E(kin)=827.975 temperature=1032.605 | | Etotal =887.071 grad(E)=94.244 E(BOND)=275.962 E(ANGL)=412.694 | | E(IMPR)=105.555 E(VDW )=18.634 E(CDIH)=53.466 E(NOE )=20.759 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1724.714 E(kin)=859.343 temperature=1071.725 | | Etotal =865.371 grad(E)=94.231 E(BOND)=257.705 E(ANGL)=409.152 | | E(IMPR)=100.481 E(VDW )=19.822 E(CDIH)=62.672 E(NOE )=15.539 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1704.924 E(kin)=810.470 temperature=1010.774 | | Etotal =894.454 grad(E)=93.369 E(BOND)=313.151 E(ANGL)=385.287 | | E(IMPR)=104.900 E(VDW )=21.824 E(CDIH)=52.789 E(NOE )=16.503 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1710.359 E(kin)=822.492 temperature=1025.767 | | Etotal =887.867 grad(E)=94.984 E(BOND)=261.449 E(ANGL)=435.802 | | E(IMPR)=99.786 E(VDW )=20.306 E(CDIH)=48.351 E(NOE )=22.173 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1707.266 E(kin)=796.576 temperature=993.445 | | Etotal =910.690 grad(E)=98.674 E(BOND)=285.864 E(ANGL)=427.802 | | E(IMPR)=110.740 E(VDW )=19.767 E(CDIH)=48.731 E(NOE )=17.787 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1712.706 E(kin)=813.906 temperature=1015.058 | | Etotal =898.801 grad(E)=96.290 E(BOND)=297.579 E(ANGL)=414.498 | | E(IMPR)=103.305 E(VDW )=19.208 E(CDIH)=47.401 E(NOE )=16.810 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1701.481 E(kin)=808.960 temperature=1008.891 | | Etotal =892.521 grad(E)=95.013 E(BOND)=312.089 E(ANGL)=400.044 | | E(IMPR)=81.377 E(VDW )=19.860 E(CDIH)=53.354 E(NOE )=25.797 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1708.580 E(kin)=878.883 temperature=1096.094 | | Etotal =829.698 grad(E)=91.303 E(BOND)=269.205 E(ANGL)=358.607 | | E(IMPR)=109.147 E(VDW )=19.338 E(CDIH)=53.204 E(NOE )=20.195 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1733.123 E(kin)=784.750 temperature=978.697 | | Etotal =948.373 grad(E)=102.515 E(BOND)=308.761 E(ANGL)=427.977 | | E(IMPR)=113.017 E(VDW )=18.512 E(CDIH)=59.189 E(NOE )=20.917 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1714.520 E(kin)=803.285 temperature=1001.812 | | Etotal =911.235 grad(E)=94.840 E(BOND)=284.249 E(ANGL)=417.011 | | E(IMPR)=107.359 E(VDW )=17.577 E(CDIH)=66.936 E(NOE )=18.103 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1724.776 E(kin)=785.896 temperature=980.126 | | Etotal =938.880 grad(E)=99.389 E(BOND)=285.323 E(ANGL)=422.974 | | E(IMPR)=129.760 E(VDW )=17.484 E(CDIH)=68.476 E(NOE )=14.864 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1723.780 E(kin)=808.718 temperature=1008.589 | | Etotal =915.061 grad(E)=98.475 E(BOND)=315.837 E(ANGL)=384.163 | | E(IMPR)=115.250 E(VDW )=17.065 E(CDIH)=66.696 E(NOE )=16.051 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1726.505 E(kin)=719.084 temperature=896.802 | | Etotal =1007.421 grad(E)=103.447 E(BOND)=329.338 E(ANGL)=467.449 | | E(IMPR)=114.527 E(VDW )=17.863 E(CDIH)=61.092 E(NOE )=17.151 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1727.806 E(kin)=849.652 temperature=1059.639 | | Etotal =878.155 grad(E)=98.225 E(BOND)=273.791 E(ANGL)=404.450 | | E(IMPR)=110.604 E(VDW )=18.922 E(CDIH)=59.393 E(NOE )=10.995 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1707.975 E(kin)=831.482 temperature=1036.978 | | Etotal =876.493 grad(E)=96.441 E(BOND)=302.231 E(ANGL)=397.117 | | E(IMPR)=90.661 E(VDW )=20.546 E(CDIH)=49.133 E(NOE )=16.804 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1727.345 E(kin)=797.033 temperature=994.015 | | Etotal =930.313 grad(E)=99.487 E(BOND)=330.698 E(ANGL)=401.794 | | E(IMPR)=107.711 E(VDW )=21.011 E(CDIH)=54.893 E(NOE )=14.205 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1736.543 E(kin)=765.372 temperature=954.530 | | Etotal =971.170 grad(E)=101.137 E(BOND)=301.542 E(ANGL)=460.079 | | E(IMPR)=114.538 E(VDW )=22.827 E(CDIH)=55.928 E(NOE )=16.257 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1756.473 E(kin)=828.332 temperature=1033.049 | | Etotal =928.142 grad(E)=94.618 E(BOND)=291.019 E(ANGL)=383.963 | | E(IMPR)=138.960 E(VDW )=24.781 E(CDIH)=48.382 E(NOE )=41.037 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1742.056 E(kin)=815.152 temperature=1016.612 | | Etotal =926.904 grad(E)=95.438 E(BOND)=279.598 E(ANGL)=423.378 | | E(IMPR)=124.368 E(VDW )=24.671 E(CDIH)=45.945 E(NOE )=28.943 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1737.698 E(kin)=804.033 temperature=1002.745 | | Etotal =933.665 grad(E)=97.408 E(BOND)=273.972 E(ANGL)=458.047 | | E(IMPR)=107.375 E(VDW )=22.849 E(CDIH)=47.122 E(NOE )=24.301 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1724.699 E(kin)=790.487 temperature=985.851 | | Etotal =934.212 grad(E)=97.360 E(BOND)=299.934 E(ANGL)=418.712 | | E(IMPR)=124.441 E(VDW )=24.175 E(CDIH)=54.006 E(NOE )=12.945 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1730.058 E(kin)=803.127 temperature=1001.615 | | Etotal =926.932 grad(E)=95.673 E(BOND)=324.953 E(ANGL)=383.503 | | E(IMPR)=114.693 E(VDW )=23.812 E(CDIH)=54.736 E(NOE )=25.235 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1749.873 E(kin)=793.104 temperature=989.115 | | Etotal =956.770 grad(E)=103.103 E(BOND)=284.679 E(ANGL)=469.435 | | E(IMPR)=88.240 E(VDW )=22.359 E(CDIH)=57.319 E(NOE )=34.739 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1728.479 E(kin)=835.596 temperature=1042.109 | | Etotal =892.883 grad(E)=95.224 E(BOND)=236.951 E(ANGL)=450.442 | | E(IMPR)=108.960 E(VDW )=23.235 E(CDIH)=56.607 E(NOE )=16.688 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1756.931 E(kin)=767.275 temperature=956.903 | | Etotal =989.656 grad(E)=102.591 E(BOND)=318.102 E(ANGL)=458.720 | | E(IMPR)=103.175 E(VDW )=23.762 E(CDIH)=58.871 E(NOE )=27.026 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1737.125 E(kin)=762.174 temperature=950.541 | | Etotal =974.951 grad(E)=100.532 E(BOND)=343.113 E(ANGL)=423.829 | | E(IMPR)=110.112 E(VDW )=21.506 E(CDIH)=64.962 E(NOE )=11.429 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1757.104 E(kin)=826.067 temperature=1030.225 | | Etotal =931.037 grad(E)=99.864 E(BOND)=293.530 E(ANGL)=424.159 | | E(IMPR)=105.743 E(VDW )=20.854 E(CDIH)=63.990 E(NOE )=22.761 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1741.493 E(kin)=808.888 temperature=1008.801 | | Etotal =932.605 grad(E)=97.550 E(BOND)=284.546 E(ANGL)=453.481 | | E(IMPR)=92.487 E(VDW )=20.657 E(CDIH)=62.504 E(NOE )=18.931 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1752.646 E(kin)=831.472 temperature=1036.965 | | Etotal =921.174 grad(E)=96.498 E(BOND)=310.000 E(ANGL)=403.514 | | E(IMPR)=104.418 E(VDW )=19.357 E(CDIH)=63.688 E(NOE )=20.197 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1740.795 E(kin)=773.478 temperature=964.639 | | Etotal =967.317 grad(E)=97.929 E(BOND)=314.098 E(ANGL)=447.564 | | E(IMPR)=104.894 E(VDW )=20.818 E(CDIH)=51.651 E(NOE )=28.292 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1721.631 E(kin)=849.390 temperature=1059.312 | | Etotal =872.241 grad(E)=91.229 E(BOND)=289.628 E(ANGL)=395.649 | | E(IMPR)=90.827 E(VDW )=20.615 E(CDIH)=53.266 E(NOE )=22.255 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1742.496 E(kin)=803.389 temperature=1001.942 | | Etotal =939.107 grad(E)=97.325 E(BOND)=332.598 E(ANGL)=419.783 | | E(IMPR)=91.307 E(VDW )=21.140 E(CDIH)=51.151 E(NOE )=23.129 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1712.840 E(kin)=848.757 temperature=1058.522 | | Etotal =864.083 grad(E)=94.972 E(BOND)=264.194 E(ANGL)=421.729 | | E(IMPR)=82.338 E(VDW )=21.360 E(CDIH)=51.932 E(NOE )=22.530 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1714.778 E(kin)=842.493 temperature=1050.711 | | Etotal =872.285 grad(E)=98.901 E(BOND)=227.942 E(ANGL)=452.721 | | E(IMPR)=100.864 E(VDW )=20.218 E(CDIH)=54.367 E(NOE )=16.174 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1710.764 E(kin)=795.346 temperature=991.912 | | Etotal =915.418 grad(E)=100.364 E(BOND)=266.563 E(ANGL)=464.954 | | E(IMPR)=98.984 E(VDW )=18.778 E(CDIH)=52.475 E(NOE )=13.663 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1741.180 E(kin)=795.769 temperature=992.439 | | Etotal =945.411 grad(E)=101.070 E(BOND)=302.902 E(ANGL)=476.234 | | E(IMPR)=76.899 E(VDW )=18.918 E(CDIH)=54.834 E(NOE )=15.623 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1711.348 E(kin)=766.700 temperature=956.185 | | Etotal =944.649 grad(E)=97.067 E(BOND)=331.405 E(ANGL)=424.912 | | E(IMPR)=91.045 E(VDW )=18.131 E(CDIH)=55.548 E(NOE )=23.608 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1702.696 E(kin)=783.006 temperature=976.522 | | Etotal =919.690 grad(E)=93.196 E(BOND)=286.512 E(ANGL)=466.373 | | E(IMPR)=77.976 E(VDW )=17.426 E(CDIH)=59.053 E(NOE )=12.350 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1748.815 E(kin)=752.151 temperature=938.042 | | Etotal =996.663 grad(E)=99.594 E(BOND)=340.624 E(ANGL)=444.267 | | E(IMPR)=105.685 E(VDW )=16.377 E(CDIH)=60.589 E(NOE )=29.122 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1703.034 E(kin)=803.138 temperature=1001.629 | | Etotal =899.897 grad(E)=99.928 E(BOND)=285.509 E(ANGL)=415.886 | | E(IMPR)=99.554 E(VDW )=15.709 E(CDIH)=56.165 E(NOE )=27.074 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1703.659 E(kin)=810.381 temperature=1010.663 | | Etotal =893.277 grad(E)=94.774 E(BOND)=286.492 E(ANGL)=422.726 | | E(IMPR)=95.990 E(VDW )=15.552 E(CDIH)=61.331 E(NOE )=11.187 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1713.731 E(kin)=801.144 temperature=999.142 | | Etotal =912.587 grad(E)=96.421 E(BOND)=324.469 E(ANGL)=389.422 | | E(IMPR)=110.571 E(VDW )=16.836 E(CDIH)=58.552 E(NOE )=12.737 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1733.981 E(kin)=818.225 temperature=1020.446 | | Etotal =915.755 grad(E)=98.958 E(BOND)=269.976 E(ANGL)=438.979 | | E(IMPR)=107.964 E(VDW )=19.417 E(CDIH)=70.657 E(NOE )=8.762 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1756.890 E(kin)=820.346 temperature=1023.091 | | Etotal =936.543 grad(E)=98.896 E(BOND)=334.729 E(ANGL)=380.894 | | E(IMPR)=118.004 E(VDW )=19.967 E(CDIH)=64.050 E(NOE )=18.899 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4189.914 E(kin)=809.311 temperature=1009.328 | | Etotal =3380.603 grad(E)=120.749 E(BOND)=303.254 E(ANGL)=410.392 | | E(IMPR)=94.690 E(VDW )=14.247 E(CDIH)=2539.117 E(NOE )=18.903 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1395.450 E(kin)=771.689 temperature=962.408 | | Etotal =623.761 grad(E)=58.190 E(BOND)=141.535 E(ANGL)=277.298 | | E(IMPR)=54.876 E(VDW )=16.942 E(CDIH)=39.498 E(NOE )=93.612 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01306 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1401.391 E(kin)=771.689 temperature=962.408 | | Etotal =629.702 grad(E)=58.191 E(BOND)=141.535 E(ANGL)=277.298 | | E(IMPR)=54.876 E(VDW )=22.883 E(CDIH)=39.498 E(NOE )=93.612 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1451.759 E(kin)=744.005 temperature=927.882 | | Etotal =707.754 grad(E)=61.691 E(BOND)=169.617 E(ANGL)=302.412 | | E(IMPR)=61.647 E(VDW )=31.461 E(CDIH)=27.386 E(NOE )=115.230 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03098 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1463.000 E(kin)=744.005 temperature=927.882 | | Etotal =718.995 grad(E)=61.692 E(BOND)=169.617 E(ANGL)=302.412 | | E(IMPR)=61.647 E(VDW )=42.703 E(CDIH)=27.386 E(NOE )=115.230 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1400.804 E(kin)=676.775 temperature=844.036 | | Etotal =724.030 grad(E)=60.649 E(BOND)=178.252 E(ANGL)=269.608 | | E(IMPR)=79.971 E(VDW )=20.357 E(CDIH)=48.074 E(NOE )=127.767 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992984 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1407.740 E(kin)=676.775 temperature=844.036 | | Etotal =730.965 grad(E)=60.646 E(BOND)=178.252 E(ANGL)=269.608 | | E(IMPR)=79.971 E(VDW )=27.293 E(CDIH)=48.074 E(NOE )=127.767 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1268.931 E(kin)=633.489 temperature=790.053 | | Etotal =635.442 grad(E)=61.853 E(BOND)=173.077 E(ANGL)=266.145 | | E(IMPR)=64.304 E(VDW )=13.714 E(CDIH)=33.877 E(NOE )=84.324 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987566 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1273.085 E(kin)=633.489 temperature=790.053 | | Etotal =639.596 grad(E)=61.856 E(BOND)=173.077 E(ANGL)=266.145 | | E(IMPR)=64.304 E(VDW )=17.868 E(CDIH)=33.877 E(NOE )=84.324 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1271.914 E(kin)=592.922 temperature=739.460 | | Etotal =678.991 grad(E)=60.120 E(BOND)=175.785 E(ANGL)=291.197 | | E(IMPR)=52.340 E(VDW )=24.054 E(CDIH)=24.588 E(NOE )=111.028 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985947 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1279.537 E(kin)=592.922 temperature=739.460 | | Etotal =686.615 grad(E)=60.116 E(BOND)=175.785 E(ANGL)=291.197 | | E(IMPR)=52.340 E(VDW )=31.677 E(CDIH)=24.588 E(NOE )=111.028 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1195.401 E(kin)=596.833 temperature=744.337 | | Etotal =598.568 grad(E)=59.963 E(BOND)=165.650 E(ANGL)=260.054 | | E(IMPR)=55.981 E(VDW )=22.217 E(CDIH)=35.550 E(NOE )=59.117 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06334 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1202.005 E(kin)=596.833 temperature=744.337 | | Etotal =605.173 grad(E)=59.975 E(BOND)=165.650 E(ANGL)=260.054 | | E(IMPR)=55.981 E(VDW )=28.822 E(CDIH)=35.550 E(NOE )=59.117 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1134.628 E(kin)=520.097 temperature=648.637 | | Etotal =614.530 grad(E)=61.788 E(BOND)=144.831 E(ANGL)=264.626 | | E(IMPR)=51.444 E(VDW )=24.836 E(CDIH)=35.306 E(NOE )=93.488 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997903 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1141.691 E(kin)=520.097 temperature=648.637 | | Etotal =621.593 grad(E)=61.800 E(BOND)=144.831 E(ANGL)=264.626 | | E(IMPR)=51.444 E(VDW )=31.899 E(CDIH)=35.306 E(NOE )=93.488 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1041.808 E(kin)=485.056 temperature=604.935 | | Etotal =556.752 grad(E)=65.232 E(BOND)=142.563 E(ANGL)=208.019 | | E(IMPR)=75.518 E(VDW )=30.680 E(CDIH)=23.018 E(NOE )=76.954 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00823 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1050.257 E(kin)=485.056 temperature=604.935 | | Etotal =565.201 grad(E)=65.235 E(BOND)=142.563 E(ANGL)=208.019 | | E(IMPR)=75.518 E(VDW )=39.129 E(CDIH)=23.018 E(NOE )=76.954 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1005.865 E(kin)=443.527 temperature=553.143 | | Etotal =562.338 grad(E)=62.602 E(BOND)=151.390 E(ANGL)=206.596 | | E(IMPR)=46.235 E(VDW )=35.788 E(CDIH)=27.898 E(NOE )=94.431 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00571 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1016.227 E(kin)=443.527 temperature=553.143 | | Etotal =572.700 grad(E)=62.610 E(BOND)=151.390 E(ANGL)=206.596 | | E(IMPR)=46.235 E(VDW )=46.150 E(CDIH)=27.898 E(NOE )=94.431 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=946.826 E(kin)=404.422 temperature=504.372 | | Etotal =542.405 grad(E)=62.191 E(BOND)=140.161 E(ANGL)=211.855 | | E(IMPR)=51.370 E(VDW )=42.611 E(CDIH)=23.209 E(NOE )=73.198 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00874 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=958.030 E(kin)=404.422 temperature=504.372 | | Etotal =553.608 grad(E)=62.218 E(BOND)=140.161 E(ANGL)=211.855 | | E(IMPR)=51.370 E(VDW )=53.814 E(CDIH)=23.209 E(NOE )=73.198 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=833.002 E(kin)=374.027 temperature=466.466 | | Etotal =458.974 grad(E)=58.195 E(BOND)=111.717 E(ANGL)=170.650 | | E(IMPR)=47.933 E(VDW )=31.034 E(CDIH)=20.692 E(NOE )=76.949 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03659 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=839.347 E(kin)=374.027 temperature=466.466 | | Etotal =465.320 grad(E)=58.220 E(BOND)=111.717 E(ANGL)=170.650 | | E(IMPR)=47.933 E(VDW )=37.379 E(CDIH)=20.692 E(NOE )=76.949 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=761.007 E(kin)=333.040 temperature=415.349 | | Etotal =427.968 grad(E)=53.699 E(BOND)=112.762 E(ANGL)=157.861 | | E(IMPR)=30.548 E(VDW )=35.068 E(CDIH)=27.448 E(NOE )=64.281 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03837 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=768.389 E(kin)=333.040 temperature=415.349 | | Etotal =435.349 grad(E)=53.710 E(BOND)=112.762 E(ANGL)=157.861 | | E(IMPR)=30.548 E(VDW )=42.450 E(CDIH)=27.448 E(NOE )=64.281 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=692.248 E(kin)=279.378 temperature=348.424 | | Etotal =412.871 grad(E)=53.144 E(BOND)=103.122 E(ANGL)=142.509 | | E(IMPR)=41.699 E(VDW )=29.807 E(CDIH)=6.641 E(NOE )=89.093 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995498 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=697.467 E(kin)=279.378 temperature=348.424 | | Etotal =418.090 grad(E)=53.192 E(BOND)=103.122 E(ANGL)=142.509 | | E(IMPR)=41.699 E(VDW )=35.026 E(CDIH)=6.641 E(NOE )=89.093 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=609.942 E(kin)=231.357 temperature=288.535 | | Etotal =378.585 grad(E)=52.515 E(BOND)=85.196 E(ANGL)=135.676 | | E(IMPR)=46.966 E(VDW )=17.020 E(CDIH)=21.208 E(NOE )=72.520 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.961784 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=612.011 E(kin)=231.357 temperature=288.535 | | Etotal =380.655 grad(E)=52.517 E(BOND)=85.196 E(ANGL)=135.676 | | E(IMPR)=46.966 E(VDW )=19.089 E(CDIH)=21.208 E(NOE )=72.520 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=531.082 E(kin)=209.999 temperature=261.899 | | Etotal =321.084 grad(E)=45.909 E(BOND)=73.258 E(ANGL)=115.619 | | E(IMPR)=30.516 E(VDW )=14.223 E(CDIH)=16.046 E(NOE )=71.421 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04760 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=530.468 E(kin)=209.999 temperature=261.899 | | Etotal =320.469 grad(E)=45.892 E(BOND)=73.258 E(ANGL)=115.619 | | E(IMPR)=30.516 E(VDW )=13.609 E(CDIH)=16.046 E(NOE )=71.421 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=438.830 E(kin)=150.665 temperature=187.901 | | Etotal =288.164 grad(E)=42.167 E(BOND)=60.371 E(ANGL)=104.192 | | E(IMPR)=25.859 E(VDW )=11.453 E(CDIH)=18.918 E(NOE )=67.372 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.939507 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=438.335 E(kin)=150.665 temperature=187.901 | | Etotal =287.670 grad(E)=42.160 E(BOND)=60.371 E(ANGL)=104.192 | | E(IMPR)=25.859 E(VDW )=10.958 E(CDIH)=18.918 E(NOE )=67.372 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=359.145 E(kin)=122.955 temperature=153.343 | | Etotal =236.190 grad(E)=34.840 E(BOND)=44.382 E(ANGL)=79.672 | | E(IMPR)=17.525 E(VDW )=4.719 E(CDIH)=23.365 E(NOE )=66.527 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02229 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=357.715 E(kin)=122.955 temperature=153.343 | | Etotal =234.760 grad(E)=34.795 E(BOND)=44.382 E(ANGL)=79.672 | | E(IMPR)=17.525 E(VDW )=3.289 E(CDIH)=23.365 E(NOE )=66.527 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=277.128 E(kin)=84.870 temperature=105.845 | | Etotal =192.259 grad(E)=27.303 E(BOND)=27.860 E(ANGL)=61.359 | | E(IMPR)=14.674 E(VDW )=2.799 E(CDIH)=15.771 E(NOE )=69.795 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05845 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =152.474 grad(E)=3.530 E(BOND)=5.767 E(ANGL)=29.092 | | E(IMPR)=5.206 E(VDW )=28.990 E(CDIH)=15.566 E(NOE )=67.853 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =145.952 grad(E)=2.206 E(BOND)=5.581 E(ANGL)=26.722 | | E(IMPR)=4.723 E(VDW )=25.010 E(CDIH)=15.253 E(NOE )=68.663 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =142.748 grad(E)=1.535 E(BOND)=5.647 E(ANGL)=25.862 | | E(IMPR)=4.503 E(VDW )=22.970 E(CDIH)=14.550 E(NOE )=69.216 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =140.549 grad(E)=1.603 E(BOND)=5.430 E(ANGL)=24.978 | | E(IMPR)=4.611 E(VDW )=22.334 E(CDIH)=15.004 E(NOE )=68.192 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =139.194 grad(E)=1.343 E(BOND)=5.283 E(ANGL)=24.168 | | E(IMPR)=4.543 E(VDW )=21.907 E(CDIH)=15.085 E(NOE )=68.209 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =137.278 grad(E)=1.382 E(BOND)=4.917 E(ANGL)=23.584 | | E(IMPR)=4.379 E(VDW )=20.239 E(CDIH)=14.131 E(NOE )=70.028 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =135.819 grad(E)=1.500 E(BOND)=4.798 E(ANGL)=23.243 | | E(IMPR)=4.256 E(VDW )=18.964 E(CDIH)=13.485 E(NOE )=71.073 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =134.196 grad(E)=1.063 E(BOND)=5.024 E(ANGL)=23.183 | | E(IMPR)=4.088 E(VDW )=17.569 E(CDIH)=14.024 E(NOE )=70.307 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =133.069 grad(E)=1.195 E(BOND)=5.007 E(ANGL)=23.288 | | E(IMPR)=3.986 E(VDW )=16.624 E(CDIH)=14.025 E(NOE )=70.139 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =132.084 grad(E)=0.801 E(BOND)=4.740 E(ANGL)=22.709 | | E(IMPR)=3.955 E(VDW )=16.148 E(CDIH)=13.258 E(NOE )=71.273 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =131.530 grad(E)=0.767 E(BOND)=4.715 E(ANGL)=22.661 | | E(IMPR)=3.932 E(VDW )=15.757 E(CDIH)=12.752 E(NOE )=71.714 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =131.091 grad(E)=0.767 E(BOND)=4.760 E(ANGL)=22.755 | | E(IMPR)=4.009 E(VDW )=15.481 E(CDIH)=12.617 E(NOE )=71.471 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0001 ----------------------- | Etotal =130.797 grad(E)=0.588 E(BOND)=4.691 E(ANGL)=22.959 | | E(IMPR)=3.895 E(VDW )=15.227 E(CDIH)=12.868 E(NOE )=71.156 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =130.563 grad(E)=0.369 E(BOND)=4.685 E(ANGL)=23.062 | | E(IMPR)=3.853 E(VDW )=15.072 E(CDIH)=13.015 E(NOE )=70.876 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =130.461 grad(E)=0.409 E(BOND)=4.693 E(ANGL)=22.935 | | E(IMPR)=3.928 E(VDW )=15.023 E(CDIH)=13.099 E(NOE )=70.783 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =130.304 grad(E)=0.359 E(BOND)=4.666 E(ANGL)=22.675 | | E(IMPR)=3.952 E(VDW )=15.130 E(CDIH)=13.118 E(NOE )=70.763 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =130.206 grad(E)=0.291 E(BOND)=4.616 E(ANGL)=22.605 | | E(IMPR)=3.891 E(VDW )=15.119 E(CDIH)=13.260 E(NOE )=70.714 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =130.095 grad(E)=0.301 E(BOND)=4.588 E(ANGL)=22.596 | | E(IMPR)=3.841 E(VDW )=14.900 E(CDIH)=13.484 E(NOE )=70.686 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =129.967 grad(E)=0.406 E(BOND)=4.660 E(ANGL)=22.614 | | E(IMPR)=3.805 E(VDW )=14.768 E(CDIH)=13.542 E(NOE )=70.577 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =129.830 grad(E)=0.415 E(BOND)=4.721 E(ANGL)=22.573 | | E(IMPR)=3.814 E(VDW )=14.768 E(CDIH)=13.468 E(NOE )=70.486 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0001 ----------------------- | Etotal =129.669 grad(E)=0.451 E(BOND)=4.664 E(ANGL)=22.523 | | E(IMPR)=3.744 E(VDW )=14.837 E(CDIH)=13.441 E(NOE )=70.460 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =129.508 grad(E)=0.433 E(BOND)=4.669 E(ANGL)=22.425 | | E(IMPR)=3.724 E(VDW )=14.800 E(CDIH)=13.555 E(NOE )=70.336 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =129.354 grad(E)=0.450 E(BOND)=4.718 E(ANGL)=22.579 | | E(IMPR)=3.721 E(VDW )=14.553 E(CDIH)=13.370 E(NOE )=70.413 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =129.171 grad(E)=0.413 E(BOND)=4.720 E(ANGL)=22.606 | | E(IMPR)=3.731 E(VDW )=14.280 E(CDIH)=13.245 E(NOE )=70.590 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =128.999 grad(E)=0.468 E(BOND)=4.618 E(ANGL)=22.792 | | E(IMPR)=3.770 E(VDW )=14.223 E(CDIH)=13.214 E(NOE )=70.383 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =128.782 grad(E)=0.434 E(BOND)=4.662 E(ANGL)=22.821 | | E(IMPR)=3.766 E(VDW )=14.113 E(CDIH)=13.134 E(NOE )=70.287 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =128.607 grad(E)=0.557 E(BOND)=4.696 E(ANGL)=22.745 | | E(IMPR)=3.782 E(VDW )=13.949 E(CDIH)=12.944 E(NOE )=70.491 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =128.341 grad(E)=0.424 E(BOND)=4.719 E(ANGL)=22.964 | | E(IMPR)=3.814 E(VDW )=13.418 E(CDIH)=12.950 E(NOE )=70.476 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =128.122 grad(E)=0.538 E(BOND)=4.622 E(ANGL)=23.067 | | E(IMPR)=3.685 E(VDW )=13.198 E(CDIH)=12.955 E(NOE )=70.595 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =127.921 grad(E)=0.589 E(BOND)=4.614 E(ANGL)=23.035 | | E(IMPR)=3.632 E(VDW )=13.237 E(CDIH)=12.945 E(NOE )=70.458 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =127.702 grad(E)=0.462 E(BOND)=4.470 E(ANGL)=22.714 | | E(IMPR)=3.564 E(VDW )=13.399 E(CDIH)=13.024 E(NOE )=70.531 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =127.507 grad(E)=0.445 E(BOND)=4.550 E(ANGL)=22.276 | | E(IMPR)=3.560 E(VDW )=13.445 E(CDIH)=13.104 E(NOE )=70.572 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =127.348 grad(E)=0.372 E(BOND)=4.545 E(ANGL)=22.132 | | E(IMPR)=3.518 E(VDW )=13.412 E(CDIH)=13.132 E(NOE )=70.609 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =127.204 grad(E)=0.314 E(BOND)=4.517 E(ANGL)=22.140 | | E(IMPR)=3.436 E(VDW )=13.376 E(CDIH)=13.241 E(NOE )=70.494 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =127.079 grad(E)=0.325 E(BOND)=4.548 E(ANGL)=22.104 | | E(IMPR)=3.475 E(VDW )=13.248 E(CDIH)=13.468 E(NOE )=70.237 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =126.945 grad(E)=0.303 E(BOND)=4.552 E(ANGL)=22.305 | | E(IMPR)=3.476 E(VDW )=13.117 E(CDIH)=13.533 E(NOE )=69.961 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =126.811 grad(E)=0.405 E(BOND)=4.600 E(ANGL)=22.297 | | E(IMPR)=3.446 E(VDW )=13.101 E(CDIH)=13.572 E(NOE )=69.795 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =126.723 grad(E)=0.289 E(BOND)=4.665 E(ANGL)=22.175 | | E(IMPR)=3.439 E(VDW )=13.134 E(CDIH)=13.634 E(NOE )=69.675 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =126.629 grad(E)=0.272 E(BOND)=4.717 E(ANGL)=21.906 | | E(IMPR)=3.440 E(VDW )=13.387 E(CDIH)=13.746 E(NOE )=69.434 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =126.540 grad(E)=0.446 E(BOND)=4.605 E(ANGL)=21.771 | | E(IMPR)=3.426 E(VDW )=13.550 E(CDIH)=13.675 E(NOE )=69.514 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 40 ========== set-i-atoms 5 ILE HN set-j-atoms 5 ILE HB R = 3.349 NOE= 2.80 (- 1.00/+ 0.00) Delta= -0.549 E(NOE)= 14.959 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.154 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.154 E(NOE)= 45.183 NOEPRI: RMS diff. = 0.093, #(violat.> 0.5)= 2 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.093, #(viol.> 0.5)= 2 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.926538E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 2.00000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -52.043 Energy= 0.020 C= 1.000 Equil= -70.065 Delta= -8.022 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 163.097 Energy= 0.010 C= 1.000 Equil= 147.356 Delta= -5.741 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.168 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.594 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 3.058 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 3.05816 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.411465E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.537 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.536830 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.397 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.396600 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_91.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_91.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 92.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 921428682. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.32825 -0.12404 -0.38515 ang. mom. [amu A/ps] : -14786.38719-115253.58000 47773.44580 kin. ener. [Kcal/mol] : 8.72679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1606.741 E(kin)=827.213 temperature=1031.654 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2061.119 E(kin)=790.350 temperature=985.681 | | Etotal =1270.769 grad(E)=66.250 E(BOND)=270.517 E(ANGL)=445.979 | | E(IMPR)=88.801 E(VDW )=11.288 E(CDIH)=152.652 E(NOE )=301.533 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1893.735 E(kin)=871.069 temperature=1086.349 | | Etotal =1022.666 grad(E)=60.078 E(BOND)=223.254 E(ANGL)=346.351 | | E(IMPR)=86.960 E(VDW )=14.877 E(CDIH)=114.272 E(NOE )=236.952 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1821.841 E(kin)=779.604 temperature=972.279 | | Etotal =1042.237 grad(E)=61.164 E(BOND)=228.074 E(ANGL)=426.769 | | E(IMPR)=82.269 E(VDW )=18.258 E(CDIH)=105.987 E(NOE )=180.880 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1783.325 E(kin)=803.408 temperature=1001.966 | | Etotal =979.917 grad(E)=60.900 E(BOND)=216.786 E(ANGL)=359.175 | | E(IMPR)=83.821 E(VDW )=19.015 E(CDIH)=110.242 E(NOE )=190.878 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1777.903 E(kin)=823.029 temperature=1026.437 | | Etotal =954.873 grad(E)=57.115 E(BOND)=203.867 E(ANGL)=389.606 | | E(IMPR)=91.886 E(VDW )=20.784 E(CDIH)=94.129 E(NOE )=154.602 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1737.862 E(kin)=810.920 temperature=1011.334 | | Etotal =926.943 grad(E)=58.934 E(BOND)=227.539 E(ANGL)=350.499 | | E(IMPR)=99.208 E(VDW )=23.305 E(CDIH)=82.275 E(NOE )=144.117 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1776.076 E(kin)=784.805 temperature=978.766 | | Etotal =991.271 grad(E)=59.426 E(BOND)=239.083 E(ANGL)=429.492 | | E(IMPR)=62.721 E(VDW )=21.383 E(CDIH)=91.454 E(NOE )=147.137 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1761.583 E(kin)=772.801 temperature=963.795 | | Etotal =988.782 grad(E)=60.476 E(BOND)=231.577 E(ANGL)=427.461 | | E(IMPR)=91.421 E(VDW )=20.420 E(CDIH)=89.255 E(NOE )=128.647 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1735.626 E(kin)=782.026 temperature=975.300 | | Etotal =953.600 grad(E)=60.229 E(BOND)=230.214 E(ANGL)=406.929 | | E(IMPR)=73.745 E(VDW )=21.484 E(CDIH)=86.089 E(NOE )=135.139 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1737.457 E(kin)=801.376 temperature=999.431 | | Etotal =936.081 grad(E)=61.028 E(BOND)=230.636 E(ANGL)=398.436 | | E(IMPR)=85.875 E(VDW )=19.955 E(CDIH)=89.402 E(NOE )=111.777 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1662.371 E(kin)=808.205 temperature=1007.949 | | Etotal =854.166 grad(E)=60.073 E(BOND)=217.510 E(ANGL)=355.961 | | E(IMPR)=80.958 E(VDW )=19.681 E(CDIH)=92.108 E(NOE )=87.946 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1629.145 E(kin)=768.528 temperature=958.466 | | Etotal =860.617 grad(E)=59.914 E(BOND)=220.570 E(ANGL)=362.230 | | E(IMPR)=101.064 E(VDW )=16.571 E(CDIH)=107.114 E(NOE )=53.068 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1602.555 E(kin)=815.125 temperature=1016.579 | | Etotal =787.430 grad(E)=55.548 E(BOND)=205.205 E(ANGL)=361.949 | | E(IMPR)=95.133 E(VDW )=17.028 E(CDIH)=73.647 E(NOE )=34.469 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1561.483 E(kin)=753.529 temperature=939.760 | | Etotal =807.954 grad(E)=59.415 E(BOND)=218.279 E(ANGL)=383.557 | | E(IMPR)=64.526 E(VDW )=17.082 E(CDIH)=79.810 E(NOE )=44.700 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1569.343 E(kin)=844.831 temperature=1053.627 | | Etotal =724.511 grad(E)=55.972 E(BOND)=186.646 E(ANGL)=333.160 | | E(IMPR)=66.689 E(VDW )=20.190 E(CDIH)=78.623 E(NOE )=39.203 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1550.497 E(kin)=810.823 temperature=1011.214 | | Etotal =739.674 grad(E)=58.322 E(BOND)=233.676 E(ANGL)=298.936 | | E(IMPR)=82.023 E(VDW )=20.110 E(CDIH)=66.559 E(NOE )=38.370 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1493.020 E(kin)=848.165 temperature=1057.784 | | Etotal =644.855 grad(E)=56.392 E(BOND)=203.228 E(ANGL)=293.478 | | E(IMPR)=62.413 E(VDW )=24.308 E(CDIH)=49.218 E(NOE )=12.210 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1515.792 E(kin)=842.497 temperature=1050.716 | | Etotal =673.295 grad(E)=54.775 E(BOND)=180.208 E(ANGL)=334.502 | | E(IMPR)=65.438 E(VDW )=24.587 E(CDIH)=56.012 E(NOE )=12.549 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1509.100 E(kin)=793.212 temperature=989.250 | | Etotal =715.889 grad(E)=57.240 E(BOND)=190.377 E(ANGL)=347.523 | | E(IMPR)=81.692 E(VDW )=24.374 E(CDIH)=54.507 E(NOE )=17.415 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1545.496 E(kin)=845.459 temperature=1054.410 | | Etotal =700.037 grad(E)=54.905 E(BOND)=192.653 E(ANGL)=319.101 | | E(IMPR)=92.691 E(VDW )=26.084 E(CDIH)=36.159 E(NOE )=33.350 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1582.906 E(kin)=815.365 temperature=1016.878 | | Etotal =767.541 grad(E)=58.461 E(BOND)=225.089 E(ANGL)=381.393 | | E(IMPR)=80.007 E(VDW )=26.847 E(CDIH)=27.404 E(NOE )=26.801 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1556.142 E(kin)=804.111 temperature=1002.842 | | Etotal =752.031 grad(E)=58.164 E(BOND)=204.747 E(ANGL)=366.905 | | E(IMPR)=95.317 E(VDW )=24.689 E(CDIH)=24.569 E(NOE )=35.804 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1565.987 E(kin)=784.204 temperature=978.016 | | Etotal =781.783 grad(E)=59.596 E(BOND)=222.545 E(ANGL)=397.140 | | E(IMPR)=70.125 E(VDW )=23.733 E(CDIH)=41.195 E(NOE )=27.045 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1542.989 E(kin)=798.626 temperature=996.002 | | Etotal =744.363 grad(E)=61.764 E(BOND)=227.203 E(ANGL)=376.811 | | E(IMPR)=65.515 E(VDW )=19.945 E(CDIH)=36.145 E(NOE )=18.743 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1488.335 E(kin)=764.135 temperature=952.987 | | Etotal =724.200 grad(E)=58.245 E(BOND)=210.303 E(ANGL)=351.142 | | E(IMPR)=71.805 E(VDW )=17.091 E(CDIH)=36.565 E(NOE )=37.294 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1584.681 E(kin)=751.170 temperature=936.817 | | Etotal =833.511 grad(E)=60.051 E(BOND)=243.899 E(ANGL)=380.093 | | E(IMPR)=85.221 E(VDW )=18.790 E(CDIH)=59.867 E(NOE )=45.640 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1576.453 E(kin)=833.195 temperature=1039.114 | | Etotal =743.258 grad(E)=60.285 E(BOND)=233.934 E(ANGL)=327.740 | | E(IMPR)=74.481 E(VDW )=18.874 E(CDIH)=60.394 E(NOE )=27.835 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1567.980 E(kin)=792.894 temperature=988.854 | | Etotal =775.085 grad(E)=59.370 E(BOND)=197.799 E(ANGL)=370.505 | | E(IMPR)=91.974 E(VDW )=20.154 E(CDIH)=65.577 E(NOE )=29.076 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1560.816 E(kin)=809.860 temperature=1010.013 | | Etotal =750.956 grad(E)=59.637 E(BOND)=197.495 E(ANGL)=350.765 | | E(IMPR)=110.588 E(VDW )=19.623 E(CDIH)=58.894 E(NOE )=13.591 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1578.775 E(kin)=808.925 temperature=1008.847 | | Etotal =769.849 grad(E)=61.614 E(BOND)=226.573 E(ANGL)=362.292 | | E(IMPR)=79.492 E(VDW )=23.143 E(CDIH)=53.593 E(NOE )=24.757 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1580.622 E(kin)=761.829 temperature=950.111 | | Etotal =818.793 grad(E)=62.349 E(BOND)=234.592 E(ANGL)=384.559 | | E(IMPR)=78.805 E(VDW )=26.389 E(CDIH)=32.596 E(NOE )=61.852 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1636.319 E(kin)=845.798 temperature=1054.832 | | Etotal =790.521 grad(E)=57.698 E(BOND)=234.338 E(ANGL)=337.411 | | E(IMPR)=124.801 E(VDW )=27.589 E(CDIH)=30.775 E(NOE )=35.608 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1621.640 E(kin)=819.147 temperature=1021.595 | | Etotal =802.493 grad(E)=60.795 E(BOND)=246.757 E(ANGL)=349.492 | | E(IMPR)=101.845 E(VDW )=29.948 E(CDIH)=46.649 E(NOE )=27.803 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1628.481 E(kin)=815.436 temperature=1016.966 | | Etotal =813.046 grad(E)=58.627 E(BOND)=212.890 E(ANGL)=384.767 | | E(IMPR)=109.182 E(VDW )=29.092 E(CDIH)=57.589 E(NOE )=19.525 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1602.487 E(kin)=783.030 temperature=976.552 | | Etotal =819.457 grad(E)=60.513 E(BOND)=256.212 E(ANGL)=373.378 | | E(IMPR)=85.953 E(VDW )=29.695 E(CDIH)=51.530 E(NOE )=22.688 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1629.532 E(kin)=814.171 temperature=1015.389 | | Etotal =815.361 grad(E)=62.155 E(BOND)=208.489 E(ANGL)=403.158 | | E(IMPR)=91.656 E(VDW )=29.400 E(CDIH)=57.295 E(NOE )=25.363 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1624.508 E(kin)=793.941 temperature=990.160 | | Etotal =830.567 grad(E)=62.260 E(BOND)=247.112 E(ANGL)=363.833 | | E(IMPR)=96.923 E(VDW )=29.842 E(CDIH)=47.053 E(NOE )=45.803 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1610.080 E(kin)=830.568 temperature=1035.839 | | Etotal =779.511 grad(E)=59.847 E(BOND)=214.311 E(ANGL)=356.924 | | E(IMPR)=95.454 E(VDW )=29.165 E(CDIH)=28.070 E(NOE )=55.588 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1577.791 E(kin)=804.543 temperature=1003.382 | | Etotal =773.248 grad(E)=61.032 E(BOND)=223.323 E(ANGL)=370.083 | | E(IMPR)=74.580 E(VDW )=29.725 E(CDIH)=25.907 E(NOE )=49.630 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1554.446 E(kin)=804.075 temperature=1002.798 | | Etotal =750.371 grad(E)=61.094 E(BOND)=235.973 E(ANGL)=332.266 | | E(IMPR)=68.959 E(VDW )=28.088 E(CDIH)=27.912 E(NOE )=57.173 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1593.196 E(kin)=830.300 temperature=1035.504 | | Etotal =762.896 grad(E)=60.364 E(BOND)=231.676 E(ANGL)=361.812 | | E(IMPR)=65.745 E(VDW )=29.237 E(CDIH)=29.394 E(NOE )=45.033 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1601.699 E(kin)=799.123 temperature=996.622 | | Etotal =802.576 grad(E)=62.503 E(BOND)=266.412 E(ANGL)=387.778 | | E(IMPR)=68.113 E(VDW )=30.500 E(CDIH)=25.229 E(NOE )=24.545 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1518.708 E(kin)=805.839 temperature=1004.997 | | Etotal =712.870 grad(E)=60.070 E(BOND)=233.347 E(ANGL)=325.392 | | E(IMPR)=65.416 E(VDW )=28.338 E(CDIH)=27.244 E(NOE )=33.132 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1554.532 E(kin)=778.121 temperature=970.429 | | Etotal =776.411 grad(E)=60.517 E(BOND)=236.326 E(ANGL)=375.474 | | E(IMPR)=75.589 E(VDW )=31.526 E(CDIH)=36.736 E(NOE )=20.759 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1581.925 E(kin)=798.456 temperature=995.790 | | Etotal =783.469 grad(E)=60.563 E(BOND)=235.011 E(ANGL)=367.890 | | E(IMPR)=84.897 E(VDW )=37.545 E(CDIH)=37.658 E(NOE )=20.469 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1595.520 E(kin)=795.078 temperature=991.577 | | Etotal =800.442 grad(E)=61.494 E(BOND)=242.783 E(ANGL)=366.294 | | E(IMPR)=94.560 E(VDW )=38.001 E(CDIH)=41.190 E(NOE )=17.614 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1599.658 E(kin)=765.025 temperature=954.097 | | Etotal =834.633 grad(E)=63.426 E(BOND)=252.237 E(ANGL)=398.436 | | E(IMPR)=90.988 E(VDW )=34.864 E(CDIH)=38.811 E(NOE )=19.298 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1583.342 E(kin)=781.884 temperature=975.122 | | Etotal =801.458 grad(E)=60.870 E(BOND)=238.795 E(ANGL)=416.061 | | E(IMPR)=61.576 E(VDW )=30.786 E(CDIH)=44.620 E(NOE )=9.620 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1588.395 E(kin)=789.555 temperature=984.689 | | Etotal =798.841 grad(E)=62.727 E(BOND)=233.543 E(ANGL)=395.789 | | E(IMPR)=81.846 E(VDW )=29.066 E(CDIH)=38.211 E(NOE )=20.386 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1569.040 E(kin)=786.120 temperature=980.405 | | Etotal =782.920 grad(E)=62.879 E(BOND)=260.191 E(ANGL)=373.258 | | E(IMPR)=68.264 E(VDW )=24.581 E(CDIH)=36.576 E(NOE )=20.049 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1576.677 E(kin)=809.394 temperature=1009.432 | | Etotal =767.283 grad(E)=59.913 E(BOND)=241.044 E(ANGL)=357.406 | | E(IMPR)=84.295 E(VDW )=22.772 E(CDIH)=43.787 E(NOE )=17.979 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1556.272 E(kin)=793.061 temperature=989.062 | | Etotal =763.210 grad(E)=59.818 E(BOND)=245.998 E(ANGL)=363.379 | | E(IMPR)=74.088 E(VDW )=21.801 E(CDIH)=47.962 E(NOE )=9.983 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1545.531 E(kin)=854.347 temperature=1065.494 | | Etotal =691.184 grad(E)=57.947 E(BOND)=208.389 E(ANGL)=327.591 | | E(IMPR)=73.667 E(VDW )=22.284 E(CDIH)=40.679 E(NOE )=18.575 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1570.012 E(kin)=840.029 temperature=1047.638 | | Etotal =729.983 grad(E)=58.075 E(BOND)=223.154 E(ANGL)=339.107 | | E(IMPR)=83.889 E(VDW )=19.941 E(CDIH)=33.292 E(NOE )=30.599 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1556.891 E(kin)=844.486 temperature=1053.196 | | Etotal =712.405 grad(E)=60.342 E(BOND)=250.040 E(ANGL)=316.828 | | E(IMPR)=75.279 E(VDW )=16.499 E(CDIH)=25.888 E(NOE )=27.871 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1536.434 E(kin)=799.559 temperature=997.166 | | Etotal =736.876 grad(E)=63.323 E(BOND)=244.576 E(ANGL)=337.586 | | E(IMPR)=88.431 E(VDW )=17.145 E(CDIH)=26.672 E(NOE )=22.465 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1572.601 E(kin)=829.763 temperature=1034.835 | | Etotal =742.838 grad(E)=58.437 E(BOND)=225.965 E(ANGL)=371.141 | | E(IMPR)=81.686 E(VDW )=17.417 E(CDIH)=23.726 E(NOE )=22.903 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1582.675 E(kin)=770.041 temperature=960.353 | | Etotal =812.634 grad(E)=63.727 E(BOND)=270.429 E(ANGL)=369.637 | | E(IMPR)=93.265 E(VDW )=17.237 E(CDIH)=34.851 E(NOE )=27.215 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1608.328 E(kin)=837.340 temperature=1044.284 | | Etotal =770.988 grad(E)=60.618 E(BOND)=197.639 E(ANGL)=384.986 | | E(IMPR)=96.203 E(VDW )=17.264 E(CDIH)=41.093 E(NOE )=33.803 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1652.890 E(kin)=789.441 temperature=984.547 | | Etotal =863.449 grad(E)=64.817 E(BOND)=259.763 E(ANGL)=404.584 | | E(IMPR)=110.581 E(VDW )=15.947 E(CDIH)=31.834 E(NOE )=40.740 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1610.282 E(kin)=801.775 temperature=999.930 | | Etotal =808.507 grad(E)=62.596 E(BOND)=241.523 E(ANGL)=407.752 | | E(IMPR)=85.868 E(VDW )=15.652 E(CDIH)=22.382 E(NOE )=35.331 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1589.852 E(kin)=765.714 temperature=954.956 | | Etotal =824.139 grad(E)=63.122 E(BOND)=232.684 E(ANGL)=427.793 | | E(IMPR)=99.079 E(VDW )=16.142 E(CDIH)=22.444 E(NOE )=25.997 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1554.323 E(kin)=780.848 temperature=973.830 | | Etotal =773.476 grad(E)=62.391 E(BOND)=249.937 E(ANGL)=373.628 | | E(IMPR)=83.494 E(VDW )=16.304 E(CDIH)=28.760 E(NOE )=21.354 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1562.427 E(kin)=808.349 temperature=1008.128 | | Etotal =754.078 grad(E)=58.774 E(BOND)=210.197 E(ANGL)=370.185 | | E(IMPR)=73.851 E(VDW )=16.750 E(CDIH)=46.519 E(NOE )=36.575 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1594.488 E(kin)=795.448 temperature=992.039 | | Etotal =799.040 grad(E)=63.221 E(BOND)=274.385 E(ANGL)=335.966 | | E(IMPR)=100.664 E(VDW )=18.649 E(CDIH)=50.198 E(NOE )=19.177 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1586.515 E(kin)=770.697 temperature=961.170 | | Etotal =815.819 grad(E)=63.049 E(BOND)=264.145 E(ANGL)=387.318 | | E(IMPR)=80.402 E(VDW )=21.029 E(CDIH)=38.839 E(NOE )=24.085 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1592.433 E(kin)=800.646 temperature=998.521 | | Etotal =791.788 grad(E)=62.963 E(BOND)=247.445 E(ANGL)=382.422 | | E(IMPR)=80.631 E(VDW )=24.385 E(CDIH)=27.551 E(NOE )=29.355 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1595.339 E(kin)=815.026 temperature=1016.456 | | Etotal =780.312 grad(E)=60.184 E(BOND)=246.945 E(ANGL)=383.464 | | E(IMPR)=82.016 E(VDW )=23.474 E(CDIH)=17.997 E(NOE )=26.417 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1545.200 E(kin)=819.048 temperature=1021.472 | | Etotal =726.151 grad(E)=60.716 E(BOND)=207.430 E(ANGL)=373.532 | | E(IMPR)=81.801 E(VDW )=22.827 E(CDIH)=13.794 E(NOE )=26.768 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1551.387 E(kin)=792.292 temperature=988.103 | | Etotal =759.095 grad(E)=63.113 E(BOND)=263.328 E(ANGL)=346.161 | | E(IMPR)=86.664 E(VDW )=23.440 E(CDIH)=14.971 E(NOE )=24.531 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1559.956 E(kin)=810.628 temperature=1010.971 | | Etotal =749.328 grad(E)=61.394 E(BOND)=226.666 E(ANGL)=366.840 | | E(IMPR)=75.181 E(VDW )=25.055 E(CDIH)=25.792 E(NOE )=29.794 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1577.587 E(kin)=777.240 temperature=969.331 | | Etotal =800.347 grad(E)=61.461 E(BOND)=245.220 E(ANGL)=398.429 | | E(IMPR)=80.645 E(VDW )=26.415 E(CDIH)=29.528 E(NOE )=20.112 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1573.609 E(kin)=809.455 temperature=1009.508 | | Etotal =764.154 grad(E)=60.506 E(BOND)=259.400 E(ANGL)=340.300 | | E(IMPR)=79.570 E(VDW )=26.878 E(CDIH)=22.311 E(NOE )=35.695 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1563.688 E(kin)=809.190 temperature=1009.177 | | Etotal =754.498 grad(E)=60.250 E(BOND)=269.938 E(ANGL)=318.074 | | E(IMPR)=88.497 E(VDW )=27.167 E(CDIH)=30.224 E(NOE )=20.599 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1598.621 E(kin)=779.358 temperature=971.973 | | Etotal =819.263 grad(E)=61.227 E(BOND)=262.192 E(ANGL)=393.607 | | E(IMPR)=70.980 E(VDW )=28.518 E(CDIH)=31.603 E(NOE )=32.362 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1595.110 E(kin)=803.569 temperature=1002.167 | | Etotal =791.541 grad(E)=61.575 E(BOND)=225.183 E(ANGL)=389.820 | | E(IMPR)=85.500 E(VDW )=28.228 E(CDIH)=38.211 E(NOE )=24.600 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1589.166 E(kin)=794.855 temperature=991.299 | | Etotal =794.311 grad(E)=61.662 E(BOND)=241.530 E(ANGL)=394.958 | | E(IMPR)=76.143 E(VDW )=27.202 E(CDIH)=39.470 E(NOE )=15.008 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1587.324 E(kin)=786.050 temperature=980.319 | | Etotal =801.274 grad(E)=61.740 E(BOND)=251.161 E(ANGL)=382.010 | | E(IMPR)=81.559 E(VDW )=27.578 E(CDIH)=46.924 E(NOE )=12.043 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1583.735 E(kin)=790.016 temperature=985.264 | | Etotal =793.719 grad(E)=59.679 E(BOND)=262.637 E(ANGL)=355.718 | | E(IMPR)=75.287 E(VDW )=23.129 E(CDIH)=47.629 E(NOE )=29.320 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1604.497 E(kin)=804.731 temperature=1003.616 | | Etotal =799.766 grad(E)=62.218 E(BOND)=224.994 E(ANGL)=402.009 | | E(IMPR)=95.740 E(VDW )=21.140 E(CDIH)=35.706 E(NOE )=20.178 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1579.069 E(kin)=850.813 temperature=1061.086 | | Etotal =728.257 grad(E)=59.615 E(BOND)=225.111 E(ANGL)=356.211 | | E(IMPR)=61.734 E(VDW )=20.785 E(CDIH)=37.693 E(NOE )=26.722 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1581.282 E(kin)=816.793 temperature=1018.659 | | Etotal =764.489 grad(E)=62.614 E(BOND)=280.194 E(ANGL)=332.716 | | E(IMPR)=68.212 E(VDW )=22.784 E(CDIH)=43.329 E(NOE )=17.254 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1550.963 E(kin)=798.980 temperature=996.444 | | Etotal =751.983 grad(E)=61.039 E(BOND)=230.833 E(ANGL)=363.272 | | E(IMPR)=75.933 E(VDW )=24.903 E(CDIH)=38.119 E(NOE )=18.923 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1561.312 E(kin)=745.139 temperature=929.296 | | Etotal =816.173 grad(E)=62.719 E(BOND)=229.031 E(ANGL)=403.143 | | E(IMPR)=80.789 E(VDW )=27.370 E(CDIH)=49.006 E(NOE )=26.834 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1585.018 E(kin)=786.494 temperature=980.872 | | Etotal =798.524 grad(E)=61.911 E(BOND)=250.248 E(ANGL)=385.663 | | E(IMPR)=74.042 E(VDW )=30.090 E(CDIH)=44.369 E(NOE )=14.111 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1607.891 E(kin)=782.715 temperature=976.158 | | Etotal =825.177 grad(E)=63.995 E(BOND)=266.641 E(ANGL)=387.824 | | E(IMPR)=75.182 E(VDW )=29.854 E(CDIH)=34.280 E(NOE )=31.396 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1575.009 E(kin)=802.086 temperature=1000.317 | | Etotal =772.923 grad(E)=60.699 E(BOND)=231.308 E(ANGL)=369.641 | | E(IMPR)=75.549 E(VDW )=26.609 E(CDIH)=40.111 E(NOE )=29.705 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1590.153 E(kin)=824.551 temperature=1028.334 | | Etotal =765.602 grad(E)=60.695 E(BOND)=226.589 E(ANGL)=364.282 | | E(IMPR)=80.252 E(VDW )=24.037 E(CDIH)=33.706 E(NOE )=36.736 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1551.085 E(kin)=771.244 temperature=961.852 | | Etotal =779.841 grad(E)=62.945 E(BOND)=233.893 E(ANGL)=382.365 | | E(IMPR)=92.816 E(VDW )=23.728 E(CDIH)=30.153 E(NOE )=16.885 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1598.830 E(kin)=803.316 temperature=1001.851 | | Etotal =795.514 grad(E)=63.254 E(BOND)=241.150 E(ANGL)=395.112 | | E(IMPR)=87.012 E(VDW )=21.656 E(CDIH)=36.945 E(NOE )=13.639 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1591.445 E(kin)=743.468 temperature=927.212 | | Etotal =847.978 grad(E)=64.830 E(BOND)=241.759 E(ANGL)=396.114 | | E(IMPR)=121.623 E(VDW )=21.079 E(CDIH)=41.421 E(NOE )=25.981 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1583.516 E(kin)=798.335 temperature=995.639 | | Etotal =785.181 grad(E)=61.491 E(BOND)=231.693 E(ANGL)=376.485 | | E(IMPR)=101.311 E(VDW )=21.927 E(CDIH)=39.973 E(NOE )=13.792 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1555.234 E(kin)=795.670 temperature=992.316 | | Etotal =759.564 grad(E)=63.506 E(BOND)=233.067 E(ANGL)=353.184 | | E(IMPR)=89.320 E(VDW )=22.396 E(CDIH)=32.141 E(NOE )=29.455 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1562.789 E(kin)=795.936 temperature=992.648 | | Etotal =766.852 grad(E)=61.422 E(BOND)=236.656 E(ANGL)=385.528 | | E(IMPR)=71.045 E(VDW )=22.386 E(CDIH)=30.907 E(NOE )=20.330 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1558.854 E(kin)=824.371 temperature=1028.109 | | Etotal =734.484 grad(E)=59.556 E(BOND)=217.605 E(ANGL)=362.940 | | E(IMPR)=82.206 E(VDW )=23.879 E(CDIH)=28.775 E(NOE )=19.078 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1540.024 E(kin)=813.919 temperature=1015.075 | | Etotal =726.105 grad(E)=62.134 E(BOND)=249.751 E(ANGL)=323.009 | | E(IMPR)=76.930 E(VDW )=22.441 E(CDIH)=38.223 E(NOE )=15.751 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1546.702 E(kin)=772.351 temperature=963.234 | | Etotal =774.351 grad(E)=65.253 E(BOND)=293.829 E(ANGL)=345.520 | | E(IMPR)=66.791 E(VDW )=21.703 E(CDIH)=28.822 E(NOE )=17.686 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1567.933 E(kin)=812.050 temperature=1012.743 | | Etotal =755.883 grad(E)=61.261 E(BOND)=236.720 E(ANGL)=324.274 | | E(IMPR)=107.859 E(VDW )=23.287 E(CDIH)=36.066 E(NOE )=27.678 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1554.495 E(kin)=758.178 temperature=945.557 | | Etotal =796.317 grad(E)=61.158 E(BOND)=258.865 E(ANGL)=385.760 | | E(IMPR)=82.993 E(VDW )=24.095 E(CDIH)=30.475 E(NOE )=14.131 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1567.645 E(kin)=831.353 temperature=1036.817 | | Etotal =736.292 grad(E)=60.872 E(BOND)=247.138 E(ANGL)=352.742 | | E(IMPR)=59.765 E(VDW )=23.540 E(CDIH)=37.067 E(NOE )=16.040 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1573.510 E(kin)=804.412 temperature=1003.218 | | Etotal =769.099 grad(E)=63.653 E(BOND)=266.724 E(ANGL)=349.342 | | E(IMPR)=71.826 E(VDW )=24.152 E(CDIH)=42.392 E(NOE )=14.663 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1556.757 E(kin)=783.761 temperature=977.463 | | Etotal =772.996 grad(E)=60.338 E(BOND)=238.474 E(ANGL)=370.310 | | E(IMPR)=88.312 E(VDW )=24.911 E(CDIH)=33.363 E(NOE )=17.626 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1577.535 E(kin)=767.263 temperature=956.888 | | Etotal =810.272 grad(E)=62.946 E(BOND)=229.114 E(ANGL)=400.246 | | E(IMPR)=95.754 E(VDW )=26.464 E(CDIH)=38.551 E(NOE )=20.145 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1568.555 E(kin)=815.094 temperature=1016.540 | | Etotal =753.461 grad(E)=58.661 E(BOND)=234.078 E(ANGL)=351.811 | | E(IMPR)=73.400 E(VDW )=29.090 E(CDIH)=41.835 E(NOE )=23.246 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1602.632 E(kin)=844.253 temperature=1052.905 | | Etotal =758.379 grad(E)=61.316 E(BOND)=255.640 E(ANGL)=341.683 | | E(IMPR)=73.109 E(VDW )=29.280 E(CDIH)=47.973 E(NOE )=10.695 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1607.384 E(kin)=825.541 temperature=1029.569 | | Etotal =781.843 grad(E)=61.829 E(BOND)=241.827 E(ANGL)=369.264 | | E(IMPR)=81.197 E(VDW )=29.780 E(CDIH)=42.368 E(NOE )=17.407 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1615.895 E(kin)=782.209 temperature=975.528 | | Etotal =833.686 grad(E)=64.474 E(BOND)=270.628 E(ANGL)=390.684 | | E(IMPR)=70.605 E(VDW )=35.808 E(CDIH)=39.082 E(NOE )=26.879 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1618.439 E(kin)=774.898 temperature=966.410 | | Etotal =843.541 grad(E)=65.986 E(BOND)=277.906 E(ANGL)=413.243 | | E(IMPR)=64.810 E(VDW )=35.830 E(CDIH)=36.015 E(NOE )=15.737 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1636.707 E(kin)=790.560 temperature=985.943 | | Etotal =846.147 grad(E)=64.461 E(BOND)=273.965 E(ANGL)=389.460 | | E(IMPR)=74.558 E(VDW )=37.135 E(CDIH)=53.336 E(NOE )=17.693 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1655.701 E(kin)=810.129 temperature=1010.348 | | Etotal =845.572 grad(E)=65.628 E(BOND)=261.012 E(ANGL)=376.224 | | E(IMPR)=109.089 E(VDW )=35.474 E(CDIH)=38.829 E(NOE )=24.943 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1639.608 E(kin)=835.372 temperature=1041.830 | | Etotal =804.236 grad(E)=62.121 E(BOND)=265.193 E(ANGL)=340.417 | | E(IMPR)=81.743 E(VDW )=34.467 E(CDIH)=48.532 E(NOE )=33.884 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1662.584 E(kin)=780.143 temperature=972.951 | | Etotal =882.441 grad(E)=66.373 E(BOND)=291.750 E(ANGL)=400.990 | | E(IMPR)=80.842 E(VDW )=33.187 E(CDIH)=54.867 E(NOE )=20.806 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1634.181 E(kin)=811.230 temperature=1011.721 | | Etotal =822.951 grad(E)=64.230 E(BOND)=276.338 E(ANGL)=360.703 | | E(IMPR)=87.617 E(VDW )=34.768 E(CDIH)=40.220 E(NOE )=23.304 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1618.169 E(kin)=803.751 temperature=1002.394 | | Etotal =814.417 grad(E)=64.728 E(BOND)=269.244 E(ANGL)=369.939 | | E(IMPR)=68.940 E(VDW )=35.323 E(CDIH)=44.342 E(NOE )=26.630 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1649.721 E(kin)=840.290 temperature=1047.964 | | Etotal =809.431 grad(E)=62.769 E(BOND)=256.683 E(ANGL)=365.641 | | E(IMPR)=76.494 E(VDW )=39.426 E(CDIH)=45.543 E(NOE )=25.645 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1602.729 E(kin)=799.292 temperature=996.832 | | Etotal =803.438 grad(E)=63.469 E(BOND)=220.549 E(ANGL)=411.696 | | E(IMPR)=76.052 E(VDW )=40.547 E(CDIH)=35.293 E(NOE )=19.300 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1647.813 E(kin)=813.144 temperature=1014.108 | | Etotal =834.669 grad(E)=63.186 E(BOND)=252.851 E(ANGL)=392.416 | | E(IMPR)=72.818 E(VDW )=44.323 E(CDIH)=48.415 E(NOE )=23.847 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1650.208 E(kin)=820.081 temperature=1022.759 | | Etotal =830.127 grad(E)=63.278 E(BOND)=255.539 E(ANGL)=393.706 | | E(IMPR)=62.350 E(VDW )=46.286 E(CDIH)=57.966 E(NOE )=14.279 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1655.967 E(kin)=799.830 temperature=997.503 | | Etotal =856.138 grad(E)=67.632 E(BOND)=268.684 E(ANGL)=402.032 | | E(IMPR)=67.619 E(VDW )=45.199 E(CDIH)=54.897 E(NOE )=17.707 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1633.253 E(kin)=813.138 temperature=1014.101 | | Etotal =820.115 grad(E)=62.636 E(BOND)=231.044 E(ANGL)=377.478 | | E(IMPR)=106.952 E(VDW )=45.050 E(CDIH)=49.722 E(NOE )=9.870 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1657.576 E(kin)=844.060 temperature=1052.665 | | Etotal =813.516 grad(E)=63.220 E(BOND)=263.160 E(ANGL)=357.634 | | E(IMPR)=77.967 E(VDW )=40.281 E(CDIH)=54.464 E(NOE )=20.010 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1656.949 E(kin)=823.363 temperature=1026.853 | | Etotal =833.585 grad(E)=64.451 E(BOND)=263.764 E(ANGL)=381.754 | | E(IMPR)=85.402 E(VDW )=37.075 E(CDIH)=52.772 E(NOE )=12.818 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1624.654 E(kin)=801.140 temperature=999.138 | | Etotal =823.513 grad(E)=63.296 E(BOND)=266.534 E(ANGL)=385.650 | | E(IMPR)=81.498 E(VDW )=33.992 E(CDIH)=48.103 E(NOE )=7.737 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1625.490 E(kin)=778.435 temperature=970.821 | | Etotal =847.055 grad(E)=65.459 E(BOND)=269.284 E(ANGL)=404.210 | | E(IMPR)=77.061 E(VDW )=30.482 E(CDIH)=44.604 E(NOE )=21.414 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1638.486 E(kin)=808.846 temperature=1008.748 | | Etotal =829.640 grad(E)=65.616 E(BOND)=268.180 E(ANGL)=374.551 | | E(IMPR)=91.296 E(VDW )=30.136 E(CDIH)=40.284 E(NOE )=25.193 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1672.544 E(kin)=783.665 temperature=977.344 | | Etotal =888.878 grad(E)=66.765 E(BOND)=292.130 E(ANGL)=400.021 | | E(IMPR)=109.087 E(VDW )=29.031 E(CDIH)=43.964 E(NOE )=14.646 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1662.722 E(kin)=794.470 temperature=990.819 | | Etotal =868.253 grad(E)=65.392 E(BOND)=272.976 E(ANGL)=404.461 | | E(IMPR)=93.635 E(VDW )=27.329 E(CDIH)=46.512 E(NOE )=23.339 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1638.462 E(kin)=765.972 temperature=955.278 | | Etotal =872.490 grad(E)=65.061 E(BOND)=275.211 E(ANGL)=378.535 | | E(IMPR)=106.933 E(VDW )=27.617 E(CDIH)=54.176 E(NOE )=30.018 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1660.093 E(kin)=825.158 temperature=1029.091 | | Etotal =834.936 grad(E)=66.876 E(BOND)=280.113 E(ANGL)=358.666 | | E(IMPR)=110.407 E(VDW )=29.565 E(CDIH)=45.918 E(NOE )=10.267 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1653.795 E(kin)=769.464 temperature=959.633 | | Etotal =884.331 grad(E)=68.035 E(BOND)=271.489 E(ANGL)=410.598 | | E(IMPR)=106.601 E(VDW )=31.026 E(CDIH)=53.310 E(NOE )=11.307 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1658.490 E(kin)=857.809 temperature=1069.812 | | Etotal =800.681 grad(E)=62.679 E(BOND)=238.032 E(ANGL)=376.856 | | E(IMPR)=79.075 E(VDW )=28.340 E(CDIH)=56.809 E(NOE )=21.570 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1622.729 E(kin)=840.581 temperature=1048.326 | | Etotal =782.148 grad(E)=64.400 E(BOND)=237.130 E(ANGL)=364.024 | | E(IMPR)=76.500 E(VDW )=24.726 E(CDIH)=56.085 E(NOE )=23.683 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1644.309 E(kin)=812.898 temperature=1013.801 | | Etotal =831.412 grad(E)=63.336 E(BOND)=239.026 E(ANGL)=354.590 | | E(IMPR)=127.011 E(VDW )=22.941 E(CDIH)=63.023 E(NOE )=24.821 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1623.081 E(kin)=791.310 temperature=986.878 | | Etotal =831.772 grad(E)=66.116 E(BOND)=270.608 E(ANGL)=372.913 | | E(IMPR)=86.398 E(VDW )=23.413 E(CDIH)=61.588 E(NOE )=16.852 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1650.669 E(kin)=802.135 temperature=1000.379 | | Etotal =848.534 grad(E)=65.080 E(BOND)=239.572 E(ANGL)=396.213 | | E(IMPR)=112.266 E(VDW )=24.859 E(CDIH)=55.185 E(NOE )=20.438 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1670.422 E(kin)=780.000 temperature=972.772 | | Etotal =890.422 grad(E)=66.872 E(BOND)=286.374 E(ANGL)=414.059 | | E(IMPR)=95.168 E(VDW )=25.247 E(CDIH)=44.690 E(NOE )=24.885 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1639.352 E(kin)=828.344 temperature=1033.064 | | Etotal =811.008 grad(E)=64.062 E(BOND)=252.224 E(ANGL)=380.080 | | E(IMPR)=90.095 E(VDW )=27.211 E(CDIH)=50.167 E(NOE )=11.232 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1604.468 E(kin)=801.011 temperature=998.977 | | Etotal =803.457 grad(E)=64.468 E(BOND)=266.792 E(ANGL)=367.159 | | E(IMPR)=79.512 E(VDW )=25.989 E(CDIH)=46.394 E(NOE )=17.611 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1634.106 E(kin)=778.926 temperature=971.434 | | Etotal =855.179 grad(E)=66.542 E(BOND)=268.366 E(ANGL)=379.100 | | E(IMPR)=86.859 E(VDW )=25.929 E(CDIH)=58.642 E(NOE )=36.283 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1642.373 E(kin)=821.061 temperature=1023.983 | | Etotal =821.312 grad(E)=64.777 E(BOND)=247.753 E(ANGL)=370.001 | | E(IMPR)=85.400 E(VDW )=26.724 E(CDIH)=69.332 E(NOE )=22.102 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1642.498 E(kin)=798.747 temperature=996.154 | | Etotal =843.750 grad(E)=66.933 E(BOND)=278.851 E(ANGL)=382.047 | | E(IMPR)=102.907 E(VDW )=25.698 E(CDIH)=42.667 E(NOE )=11.582 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1628.201 E(kin)=754.561 temperature=941.046 | | Etotal =873.641 grad(E)=72.031 E(BOND)=308.953 E(ANGL)=372.021 | | E(IMPR)=114.802 E(VDW )=26.265 E(CDIH)=33.393 E(NOE )=18.207 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1608.750 E(kin)=758.874 temperature=946.425 | | Etotal =849.876 grad(E)=69.293 E(BOND)=314.432 E(ANGL)=373.462 | | E(IMPR)=88.732 E(VDW )=25.523 E(CDIH)=35.420 E(NOE )=12.307 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1603.593 E(kin)=817.203 temperature=1019.171 | | Etotal =786.389 grad(E)=67.100 E(BOND)=257.765 E(ANGL)=355.968 | | E(IMPR)=91.478 E(VDW )=23.815 E(CDIH)=37.052 E(NOE )=20.312 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1607.702 E(kin)=790.995 temperature=986.485 | | Etotal =816.707 grad(E)=68.618 E(BOND)=283.092 E(ANGL)=349.186 | | E(IMPR)=99.436 E(VDW )=24.513 E(CDIH)=40.874 E(NOE )=19.605 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1627.004 E(kin)=864.586 temperature=1078.264 | | Etotal =762.418 grad(E)=63.163 E(BOND)=231.101 E(ANGL)=350.170 | | E(IMPR)=94.765 E(VDW )=22.087 E(CDIH)=43.139 E(NOE )=21.156 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1571.446 E(kin)=789.411 temperature=984.510 | | Etotal =782.035 grad(E)=66.652 E(BOND)=252.625 E(ANGL)=369.831 | | E(IMPR)=82.713 E(VDW )=21.391 E(CDIH)=31.930 E(NOE )=23.544 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1583.385 E(kin)=783.204 temperature=976.769 | | Etotal =800.180 grad(E)=66.593 E(BOND)=300.551 E(ANGL)=364.614 | | E(IMPR)=78.840 E(VDW )=18.987 E(CDIH)=26.255 E(NOE )=10.934 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1586.004 E(kin)=863.052 temperature=1076.351 | | Etotal =722.952 grad(E)=62.941 E(BOND)=264.895 E(ANGL)=311.510 | | E(IMPR)=73.302 E(VDW )=17.813 E(CDIH)=31.185 E(NOE )=24.248 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1592.942 E(kin)=812.854 temperature=1013.747 | | Etotal =780.088 grad(E)=64.415 E(BOND)=245.763 E(ANGL)=381.425 | | E(IMPR)=92.335 E(VDW )=17.799 E(CDIH)=32.079 E(NOE )=10.686 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1570.153 E(kin)=778.576 temperature=970.997 | | Etotal =791.577 grad(E)=68.268 E(BOND)=294.727 E(ANGL)=358.028 | | E(IMPR)=76.978 E(VDW )=16.263 E(CDIH)=37.439 E(NOE )=8.140 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1595.680 E(kin)=775.457 temperature=967.107 | | Etotal =820.223 grad(E)=69.186 E(BOND)=266.051 E(ANGL)=404.016 | | E(IMPR)=78.516 E(VDW )=16.931 E(CDIH)=42.600 E(NOE )=12.110 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1589.236 E(kin)=824.127 temperature=1027.806 | | Etotal =765.109 grad(E)=65.199 E(BOND)=239.455 E(ANGL)=383.354 | | E(IMPR)=60.915 E(VDW )=19.409 E(CDIH)=47.691 E(NOE )=14.285 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1607.665 E(kin)=820.317 temperature=1023.054 | | Etotal =787.349 grad(E)=65.256 E(BOND)=279.717 E(ANGL)=383.472 | | E(IMPR)=52.953 E(VDW )=18.748 E(CDIH)=37.482 E(NOE )=14.977 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1598.342 E(kin)=807.253 temperature=1006.762 | | Etotal =791.089 grad(E)=68.706 E(BOND)=276.306 E(ANGL)=369.492 | | E(IMPR)=81.466 E(VDW )=20.360 E(CDIH)=22.804 E(NOE )=20.661 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1590.602 E(kin)=800.232 temperature=998.006 | | Etotal =790.370 grad(E)=65.920 E(BOND)=277.452 E(ANGL)=368.062 | | E(IMPR)=90.899 E(VDW )=18.395 E(CDIH)=26.141 E(NOE )=9.422 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1608.981 E(kin)=729.538 temperature=909.839 | | Etotal =879.443 grad(E)=70.440 E(BOND)=309.774 E(ANGL)=418.682 | | E(IMPR)=89.231 E(VDW )=17.940 E(CDIH)=24.774 E(NOE )=19.043 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1577.395 E(kin)=788.190 temperature=982.986 | | Etotal =789.206 grad(E)=65.592 E(BOND)=250.571 E(ANGL)=374.654 | | E(IMPR)=96.857 E(VDW )=18.883 E(CDIH)=29.948 E(NOE )=18.293 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1615.675 E(kin)=776.388 temperature=968.269 | | Etotal =839.287 grad(E)=68.107 E(BOND)=279.565 E(ANGL)=391.966 | | E(IMPR)=87.394 E(VDW )=20.680 E(CDIH)=41.062 E(NOE )=18.621 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1599.443 E(kin)=823.891 temperature=1027.511 | | Etotal =775.553 grad(E)=65.966 E(BOND)=256.090 E(ANGL)=365.363 | | E(IMPR)=85.977 E(VDW )=20.804 E(CDIH)=33.176 E(NOE )=14.142 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1611.816 E(kin)=837.984 temperature=1045.088 | | Etotal =773.832 grad(E)=67.389 E(BOND)=234.756 E(ANGL)=396.154 | | E(IMPR)=71.486 E(VDW )=23.573 E(CDIH)=34.256 E(NOE )=13.605 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1635.460 E(kin)=804.967 temperature=1003.910 | | Etotal =830.493 grad(E)=69.723 E(BOND)=271.796 E(ANGL)=375.962 | | E(IMPR)=87.845 E(VDW )=24.399 E(CDIH)=50.751 E(NOE )=19.740 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1640.375 E(kin)=782.264 temperature=975.597 | | Etotal =858.111 grad(E)=67.409 E(BOND)=276.845 E(ANGL)=431.537 | | E(IMPR)=64.935 E(VDW )=26.685 E(CDIH)=40.495 E(NOE )=17.614 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1613.650 E(kin)=785.667 temperature=979.840 | | Etotal =827.984 grad(E)=68.258 E(BOND)=287.982 E(ANGL)=379.882 | | E(IMPR)=81.617 E(VDW )=27.813 E(CDIH)=37.892 E(NOE )=12.797 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1623.598 E(kin)=841.347 temperature=1049.282 | | Etotal =782.251 grad(E)=66.212 E(BOND)=234.936 E(ANGL)=396.199 | | E(IMPR)=73.833 E(VDW )=26.485 E(CDIH)=32.003 E(NOE )=18.795 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1608.044 E(kin)=822.225 temperature=1025.433 | | Etotal =785.819 grad(E)=64.930 E(BOND)=270.605 E(ANGL)=390.429 | | E(IMPR)=53.351 E(VDW )=24.991 E(CDIH)=30.833 E(NOE )=15.610 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1585.426 E(kin)=828.708 temperature=1033.519 | | Etotal =756.718 grad(E)=65.936 E(BOND)=252.481 E(ANGL)=368.069 | | E(IMPR)=72.931 E(VDW )=22.058 E(CDIH)=24.727 E(NOE )=16.451 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1568.525 E(kin)=820.105 temperature=1022.790 | | Etotal =748.420 grad(E)=64.311 E(BOND)=232.538 E(ANGL)=375.946 | | E(IMPR)=77.533 E(VDW )=21.464 E(CDIH)=21.269 E(NOE )=19.669 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1552.468 E(kin)=798.894 temperature=996.337 | | Etotal =753.574 grad(E)=65.952 E(BOND)=277.046 E(ANGL)=353.706 | | E(IMPR)=67.776 E(VDW )=21.631 E(CDIH)=20.225 E(NOE )=13.190 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1575.553 E(kin)=794.649 temperature=991.043 | | Etotal =780.904 grad(E)=67.665 E(BOND)=260.034 E(ANGL)=391.344 | | E(IMPR)=66.359 E(VDW )=21.635 E(CDIH)=16.991 E(NOE )=24.541 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1595.049 E(kin)=767.564 temperature=957.263 | | Etotal =827.485 grad(E)=68.736 E(BOND)=260.530 E(ANGL)=423.093 | | E(IMPR)=78.226 E(VDW )=22.829 E(CDIH)=20.628 E(NOE )=22.179 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1573.336 E(kin)=804.677 temperature=1003.549 | | Etotal =768.659 grad(E)=66.895 E(BOND)=250.854 E(ANGL)=381.650 | | E(IMPR)=71.166 E(VDW )=23.230 E(CDIH)=14.951 E(NOE )=26.809 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1579.163 E(kin)=791.435 temperature=987.033 | | Etotal =787.728 grad(E)=66.365 E(BOND)=277.239 E(ANGL)=385.503 | | E(IMPR)=61.858 E(VDW )=25.276 E(CDIH)=13.776 E(NOE )=24.077 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1570.006 E(kin)=762.604 temperature=951.078 | | Etotal =807.402 grad(E)=68.023 E(BOND)=271.330 E(ANGL)=395.777 | | E(IMPR)=76.349 E(VDW )=25.672 E(CDIH)=9.251 E(NOE )=29.023 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1576.155 E(kin)=850.203 temperature=1060.326 | | Etotal =725.953 grad(E)=63.762 E(BOND)=267.227 E(ANGL)=336.734 | | E(IMPR)=68.909 E(VDW )=26.260 E(CDIH)=7.165 E(NOE )=19.658 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1563.051 E(kin)=789.171 temperature=984.210 | | Etotal =773.880 grad(E)=67.573 E(BOND)=278.089 E(ANGL)=368.721 | | E(IMPR)=71.377 E(VDW )=24.550 E(CDIH)=11.635 E(NOE )=19.508 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1584.296 E(kin)=803.659 temperature=1002.279 | | Etotal =780.638 grad(E)=66.518 E(BOND)=262.326 E(ANGL)=383.972 | | E(IMPR)=69.315 E(VDW )=24.114 E(CDIH)=19.243 E(NOE )=21.668 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1566.336 E(kin)=791.324 temperature=986.895 | | Etotal =775.012 grad(E)=65.639 E(BOND)=244.927 E(ANGL)=405.577 | | E(IMPR)=66.118 E(VDW )=23.722 E(CDIH)=20.735 E(NOE )=13.933 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1605.053 E(kin)=781.764 temperature=974.973 | | Etotal =823.290 grad(E)=69.090 E(BOND)=304.845 E(ANGL)=373.401 | | E(IMPR)=80.155 E(VDW )=21.494 E(CDIH)=22.444 E(NOE )=20.951 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1585.573 E(kin)=842.115 temperature=1050.240 | | Etotal =743.458 grad(E)=62.133 E(BOND)=262.185 E(ANGL)=352.478 | | E(IMPR)=71.472 E(VDW )=20.783 E(CDIH)=18.142 E(NOE )=18.397 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1590.062 E(kin)=813.948 temperature=1015.111 | | Etotal =776.114 grad(E)=64.591 E(BOND)=245.278 E(ANGL)=403.450 | | E(IMPR)=66.727 E(VDW )=20.048 E(CDIH)=24.289 E(NOE )=16.322 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1577.204 E(kin)=792.004 temperature=987.744 | | Etotal =785.200 grad(E)=65.237 E(BOND)=244.087 E(ANGL)=414.367 | | E(IMPR)=71.589 E(VDW )=18.736 E(CDIH)=20.915 E(NOE )=15.506 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1603.068 E(kin)=823.531 temperature=1027.062 | | Etotal =779.537 grad(E)=66.333 E(BOND)=252.236 E(ANGL)=377.976 | | E(IMPR)=79.132 E(VDW )=18.283 E(CDIH)=17.514 E(NOE )=34.396 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1587.573 E(kin)=766.669 temperature=956.147 | | Etotal =820.904 grad(E)=67.260 E(BOND)=281.060 E(ANGL)=411.045 | | E(IMPR)=61.405 E(VDW )=18.595 E(CDIH)=21.091 E(NOE )=27.709 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1599.622 E(kin)=782.997 temperature=976.511 | | Etotal =816.625 grad(E)=67.590 E(BOND)=254.413 E(ANGL)=422.251 | | E(IMPR)=81.677 E(VDW )=17.471 E(CDIH)=21.070 E(NOE )=19.742 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1599.797 E(kin)=828.555 temperature=1033.328 | | Etotal =771.242 grad(E)=63.300 E(BOND)=235.671 E(ANGL)=404.118 | | E(IMPR)=68.139 E(VDW )=18.214 E(CDIH)=19.879 E(NOE )=25.221 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1603.286 E(kin)=817.819 temperature=1019.939 | | Etotal =785.466 grad(E)=64.905 E(BOND)=265.490 E(ANGL)=393.826 | | E(IMPR)=69.117 E(VDW )=19.511 E(CDIH)=21.728 E(NOE )=15.794 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1607.252 E(kin)=744.796 temperature=928.869 | | Etotal =862.456 grad(E)=70.155 E(BOND)=270.925 E(ANGL)=454.822 | | E(IMPR)=64.696 E(VDW )=22.017 E(CDIH)=23.767 E(NOE )=26.229 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1601.421 E(kin)=813.913 temperature=1015.067 | | Etotal =787.508 grad(E)=67.087 E(BOND)=281.954 E(ANGL)=353.839 | | E(IMPR)=60.101 E(VDW )=24.459 E(CDIH)=28.816 E(NOE )=38.338 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1592.920 E(kin)=796.516 temperature=993.370 | | Etotal =796.404 grad(E)=65.709 E(BOND)=299.605 E(ANGL)=371.391 | | E(IMPR)=51.701 E(VDW )=25.648 E(CDIH)=23.441 E(NOE )=24.619 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1584.293 E(kin)=798.194 temperature=995.464 | | Etotal =786.099 grad(E)=65.282 E(BOND)=277.251 E(ANGL)=355.841 | | E(IMPR)=77.361 E(VDW )=26.304 E(CDIH)=32.883 E(NOE )=16.459 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1605.637 E(kin)=795.963 temperature=992.681 | | Etotal =809.674 grad(E)=68.191 E(BOND)=287.176 E(ANGL)=377.347 | | E(IMPR)=68.705 E(VDW )=28.042 E(CDIH)=33.351 E(NOE )=15.052 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1611.581 E(kin)=804.407 temperature=1003.212 | | Etotal =807.174 grad(E)=65.247 E(BOND)=281.348 E(ANGL)=377.914 | | E(IMPR)=71.492 E(VDW )=28.118 E(CDIH)=29.450 E(NOE )=18.851 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1580.681 E(kin)=759.208 temperature=946.842 | | Etotal =821.473 grad(E)=65.788 E(BOND)=287.550 E(ANGL)=389.866 | | E(IMPR)=74.924 E(VDW )=25.218 E(CDIH)=31.206 E(NOE )=12.710 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1588.952 E(kin)=802.578 temperature=1000.931 | | Etotal =786.373 grad(E)=66.117 E(BOND)=299.135 E(ANGL)=338.857 | | E(IMPR)=67.809 E(VDW )=23.520 E(CDIH)=38.155 E(NOE )=18.898 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1603.885 E(kin)=769.170 temperature=959.266 | | Etotal =834.715 grad(E)=66.818 E(BOND)=306.484 E(ANGL)=356.965 | | E(IMPR)=82.014 E(VDW )=24.414 E(CDIH)=48.725 E(NOE )=16.113 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1627.557 E(kin)=781.920 temperature=975.167 | | Etotal =845.637 grad(E)=67.545 E(BOND)=278.592 E(ANGL)=403.954 | | E(IMPR)=67.985 E(VDW )=25.496 E(CDIH)=48.535 E(NOE )=21.074 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1623.785 E(kin)=776.755 temperature=968.725 | | Etotal =847.031 grad(E)=68.526 E(BOND)=278.399 E(ANGL)=409.262 | | E(IMPR)=77.675 E(VDW )=23.265 E(CDIH)=46.795 E(NOE )=11.635 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1617.865 E(kin)=777.109 temperature=969.168 | | Etotal =840.755 grad(E)=68.721 E(BOND)=294.906 E(ANGL)=382.715 | | E(IMPR)=81.332 E(VDW )=22.651 E(CDIH)=46.479 E(NOE )=12.672 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1622.283 E(kin)=783.780 temperature=977.487 | | Etotal =838.503 grad(E)=68.514 E(BOND)=280.325 E(ANGL)=393.566 | | E(IMPR)=72.008 E(VDW )=21.388 E(CDIH)=50.858 E(NOE )=20.357 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1614.876 E(kin)=853.116 temperature=1063.959 | | Etotal =761.761 grad(E)=63.162 E(BOND)=253.313 E(ANGL)=358.343 | | E(IMPR)=64.635 E(VDW )=22.183 E(CDIH)=44.544 E(NOE )=18.744 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1624.820 E(kin)=815.790 temperature=1017.409 | | Etotal =809.030 grad(E)=64.067 E(BOND)=241.611 E(ANGL)=412.775 | | E(IMPR)=74.475 E(VDW )=22.877 E(CDIH)=43.794 E(NOE )=13.497 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1622.674 E(kin)=796.647 temperature=993.535 | | Etotal =826.027 grad(E)=66.324 E(BOND)=257.515 E(ANGL)=394.094 | | E(IMPR)=86.157 E(VDW )=22.363 E(CDIH)=49.360 E(NOE )=16.537 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1623.725 E(kin)=811.122 temperature=1011.586 | | Etotal =812.603 grad(E)=63.169 E(BOND)=250.623 E(ANGL)=388.335 | | E(IMPR)=83.363 E(VDW )=20.718 E(CDIH)=44.714 E(NOE )=24.850 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1633.095 E(kin)=838.491 temperature=1045.719 | | Etotal =794.604 grad(E)=63.078 E(BOND)=265.106 E(ANGL)=369.475 | | E(IMPR)=78.751 E(VDW )=19.088 E(CDIH)=37.051 E(NOE )=25.133 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1616.057 E(kin)=779.807 temperature=972.532 | | Etotal =836.250 grad(E)=66.475 E(BOND)=299.359 E(ANGL)=386.319 | | E(IMPR)=70.131 E(VDW )=18.295 E(CDIH)=40.703 E(NOE )=21.444 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1598.693 E(kin)=820.775 temperature=1023.625 | | Etotal =777.918 grad(E)=63.610 E(BOND)=240.580 E(ANGL)=400.822 | | E(IMPR)=64.551 E(VDW )=17.374 E(CDIH)=32.080 E(NOE )=22.511 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1605.062 E(kin)=796.637 temperature=993.522 | | Etotal =808.425 grad(E)=65.769 E(BOND)=291.621 E(ANGL)=382.590 | | E(IMPR)=67.474 E(VDW )=18.510 E(CDIH)=27.619 E(NOE )=20.609 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1625.022 E(kin)=809.627 temperature=1009.721 | | Etotal =815.396 grad(E)=68.120 E(BOND)=270.083 E(ANGL)=393.298 | | E(IMPR)=74.517 E(VDW )=19.884 E(CDIH)=26.955 E(NOE )=30.659 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1623.393 E(kin)=803.645 temperature=1002.261 | | Etotal =819.748 grad(E)=67.914 E(BOND)=300.938 E(ANGL)=362.652 | | E(IMPR)=87.786 E(VDW )=18.806 E(CDIH)=29.608 E(NOE )=19.959 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1659.547 E(kin)=798.864 temperature=996.300 | | Etotal =860.682 grad(E)=69.086 E(BOND)=313.415 E(ANGL)=394.815 | | E(IMPR)=73.516 E(VDW )=18.746 E(CDIH)=33.126 E(NOE )=27.064 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1617.872 E(kin)=771.714 temperature=962.438 | | Etotal =846.158 grad(E)=66.982 E(BOND)=274.620 E(ANGL)=389.393 | | E(IMPR)=99.343 E(VDW )=19.890 E(CDIH)=39.438 E(NOE )=23.475 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1601.427 E(kin)=771.796 temperature=962.541 | | Etotal =829.632 grad(E)=68.627 E(BOND)=297.209 E(ANGL)=385.744 | | E(IMPR)=84.333 E(VDW )=19.674 E(CDIH)=28.019 E(NOE )=14.652 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1589.914 E(kin)=823.231 temperature=1026.688 | | Etotal =766.683 grad(E)=64.565 E(BOND)=279.727 E(ANGL)=357.457 | | E(IMPR)=66.573 E(VDW )=20.713 E(CDIH)=29.215 E(NOE )=12.998 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1620.711 E(kin)=821.109 temperature=1024.042 | | Etotal =799.602 grad(E)=62.974 E(BOND)=274.352 E(ANGL)=378.797 | | E(IMPR)=72.644 E(VDW )=18.863 E(CDIH)=37.092 E(NOE )=17.854 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1627.254 E(kin)=803.163 temperature=1001.660 | | Etotal =824.091 grad(E)=68.679 E(BOND)=268.529 E(ANGL)=384.164 | | E(IMPR)=98.692 E(VDW )=19.004 E(CDIH)=38.018 E(NOE )=15.685 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1596.152 E(kin)=786.547 temperature=980.938 | | Etotal =809.605 grad(E)=67.156 E(BOND)=278.366 E(ANGL)=380.468 | | E(IMPR)=78.995 E(VDW )=17.246 E(CDIH)=42.755 E(NOE )=11.776 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1609.903 E(kin)=792.225 temperature=988.019 | | Etotal =817.678 grad(E)=64.876 E(BOND)=267.534 E(ANGL)=403.767 | | E(IMPR)=78.921 E(VDW )=17.166 E(CDIH)=37.093 E(NOE )=13.197 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1606.631 E(kin)=738.453 temperature=920.958 | | Etotal =868.178 grad(E)=68.652 E(BOND)=302.592 E(ANGL)=411.675 | | E(IMPR)=74.910 E(VDW )=16.958 E(CDIH)=40.888 E(NOE )=21.155 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1600.608 E(kin)=781.345 temperature=974.451 | | Etotal =819.263 grad(E)=67.768 E(BOND)=278.642 E(ANGL)=381.343 | | E(IMPR)=76.465 E(VDW )=17.466 E(CDIH)=40.760 E(NOE )=24.587 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1599.843 E(kin)=791.113 temperature=986.632 | | Etotal =808.731 grad(E)=67.878 E(BOND)=262.491 E(ANGL)=385.589 | | E(IMPR)=95.987 E(VDW )=20.356 E(CDIH)=34.894 E(NOE )=9.413 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1605.559 E(kin)=797.427 temperature=994.507 | | Etotal =808.132 grad(E)=67.087 E(BOND)=275.893 E(ANGL)=391.314 | | E(IMPR)=67.202 E(VDW )=22.095 E(CDIH)=37.525 E(NOE )=14.102 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1611.192 E(kin)=825.466 temperature=1029.475 | | Etotal =785.727 grad(E)=65.994 E(BOND)=306.084 E(ANGL)=328.679 | | E(IMPR)=77.036 E(VDW )=24.006 E(CDIH)=33.493 E(NOE )=16.429 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1600.844 E(kin)=810.991 temperature=1011.424 | | Etotal =789.853 grad(E)=67.725 E(BOND)=265.056 E(ANGL)=371.880 | | E(IMPR)=92.258 E(VDW )=22.421 E(CDIH)=25.159 E(NOE )=13.078 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1608.320 E(kin)=764.274 temperature=953.161 | | Etotal =844.046 grad(E)=70.164 E(BOND)=309.692 E(ANGL)=377.710 | | E(IMPR)=78.228 E(VDW )=21.189 E(CDIH)=28.958 E(NOE )=28.269 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1616.500 E(kin)=791.608 temperature=987.249 | | Etotal =824.893 grad(E)=66.100 E(BOND)=250.658 E(ANGL)=421.016 | | E(IMPR)=84.996 E(VDW )=20.995 E(CDIH)=31.432 E(NOE )=15.795 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1615.287 E(kin)=804.863 temperature=1003.781 | | Etotal =810.424 grad(E)=69.525 E(BOND)=287.383 E(ANGL)=381.748 | | E(IMPR)=61.256 E(VDW )=21.168 E(CDIH)=39.077 E(NOE )=19.792 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1602.327 E(kin)=808.631 temperature=1008.480 | | Etotal =793.697 grad(E)=65.678 E(BOND)=271.404 E(ANGL)=364.985 | | E(IMPR)=73.251 E(VDW )=20.667 E(CDIH)=41.974 E(NOE )=21.416 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1602.253 E(kin)=840.752 temperature=1048.540 | | Etotal =761.501 grad(E)=62.303 E(BOND)=233.690 E(ANGL)=371.158 | | E(IMPR)=79.985 E(VDW )=18.379 E(CDIH)=42.485 E(NOE )=15.803 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1590.638 E(kin)=783.989 temperature=977.748 | | Etotal =806.648 grad(E)=65.642 E(BOND)=245.044 E(ANGL)=416.327 | | E(IMPR)=80.726 E(VDW )=17.260 E(CDIH)=34.157 E(NOE )=13.135 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1639.175 E(kin)=815.952 temperature=1017.610 | | Etotal =823.224 grad(E)=66.475 E(BOND)=242.757 E(ANGL)=415.068 | | E(IMPR)=81.222 E(VDW )=18.804 E(CDIH)=34.616 E(NOE )=30.757 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1612.794 E(kin)=806.927 temperature=1006.354 | | Etotal =805.868 grad(E)=68.172 E(BOND)=280.472 E(ANGL)=387.195 | | E(IMPR)=72.110 E(VDW )=19.448 E(CDIH)=31.486 E(NOE )=15.157 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1594.820 E(kin)=786.127 temperature=980.414 | | Etotal =808.692 grad(E)=65.873 E(BOND)=283.261 E(ANGL)=372.482 | | E(IMPR)=83.707 E(VDW )=18.666 E(CDIH)=28.858 E(NOE )=21.719 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1614.645 E(kin)=780.225 temperature=973.053 | | Etotal =834.421 grad(E)=69.255 E(BOND)=277.546 E(ANGL)=417.904 | | E(IMPR)=83.048 E(VDW )=20.063 E(CDIH)=26.698 E(NOE )=9.162 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1585.022 E(kin)=793.764 temperature=989.938 | | Etotal =791.258 grad(E)=64.853 E(BOND)=273.773 E(ANGL)=363.189 | | E(IMPR)=80.311 E(VDW )=19.632 E(CDIH)=30.519 E(NOE )=23.834 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1588.568 E(kin)=818.230 temperature=1020.451 | | Etotal =770.338 grad(E)=64.206 E(BOND)=266.164 E(ANGL)=370.222 | | E(IMPR)=71.844 E(VDW )=19.495 E(CDIH)=29.897 E(NOE )=12.716 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1605.194 E(kin)=788.901 temperature=983.874 | | Etotal =816.293 grad(E)=66.305 E(BOND)=293.005 E(ANGL)=350.432 | | E(IMPR)=97.396 E(VDW )=18.259 E(CDIH)=42.742 E(NOE )=14.459 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1605.810 E(kin)=800.164 temperature=997.920 | | Etotal =805.646 grad(E)=67.256 E(BOND)=264.311 E(ANGL)=392.809 | | E(IMPR)=71.469 E(VDW )=18.541 E(CDIH)=46.911 E(NOE )=11.605 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1609.399 E(kin)=823.529 temperature=1027.059 | | Etotal =785.871 grad(E)=67.313 E(BOND)=281.237 E(ANGL)=359.765 | | E(IMPR)=77.955 E(VDW )=17.204 E(CDIH)=29.663 E(NOE )=20.046 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1594.178 E(kin)=802.253 temperature=1000.526 | | Etotal =791.925 grad(E)=69.446 E(BOND)=288.535 E(ANGL)=356.175 | | E(IMPR)=77.726 E(VDW )=16.960 E(CDIH)=28.904 E(NOE )=23.626 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1577.626 E(kin)=799.895 temperature=997.585 | | Etotal =777.731 grad(E)=65.776 E(BOND)=243.812 E(ANGL)=374.759 | | E(IMPR)=84.972 E(VDW )=18.825 E(CDIH)=40.408 E(NOE )=14.955 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1612.862 E(kin)=843.135 temperature=1051.511 | | Etotal =769.728 grad(E)=63.425 E(BOND)=259.403 E(ANGL)=351.403 | | E(IMPR)=78.768 E(VDW )=19.270 E(CDIH)=38.466 E(NOE )=22.418 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1601.460 E(kin)=783.702 temperature=977.390 | | Etotal =817.759 grad(E)=65.076 E(BOND)=243.803 E(ANGL)=426.200 | | E(IMPR)=82.207 E(VDW )=18.249 E(CDIH)=34.154 E(NOE )=13.145 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1601.773 E(kin)=827.297 temperature=1031.759 | | Etotal =774.476 grad(E)=65.271 E(BOND)=268.405 E(ANGL)=374.244 | | E(IMPR)=57.136 E(VDW )=20.827 E(CDIH)=35.620 E(NOE )=18.244 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1620.059 E(kin)=791.249 temperature=986.801 | | Etotal =828.810 grad(E)=67.559 E(BOND)=270.103 E(ANGL)=400.673 | | E(IMPR)=85.542 E(VDW )=22.066 E(CDIH)=34.669 E(NOE )=15.757 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1623.871 E(kin)=850.378 temperature=1060.544 | | Etotal =773.494 grad(E)=64.107 E(BOND)=228.808 E(ANGL)=385.965 | | E(IMPR)=83.638 E(VDW )=20.206 E(CDIH)=31.562 E(NOE )=23.315 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1616.860 E(kin)=780.760 temperature=973.721 | | Etotal =836.100 grad(E)=68.566 E(BOND)=294.151 E(ANGL)=381.942 | | E(IMPR)=89.070 E(VDW )=19.814 E(CDIH)=26.434 E(NOE )=24.689 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1597.994 E(kin)=805.414 temperature=1004.467 | | Etotal =792.581 grad(E)=65.794 E(BOND)=271.646 E(ANGL)=382.058 | | E(IMPR)=63.128 E(VDW )=19.585 E(CDIH)=31.758 E(NOE )=24.406 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1586.624 E(kin)=803.819 temperature=1002.479 | | Etotal =782.805 grad(E)=63.537 E(BOND)=233.827 E(ANGL)=409.961 | | E(IMPR)=66.231 E(VDW )=19.265 E(CDIH)=40.895 E(NOE )=12.625 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1585.548 E(kin)=822.661 temperature=1025.978 | | Etotal =762.887 grad(E)=65.147 E(BOND)=262.039 E(ANGL)=371.500 | | E(IMPR)=58.618 E(VDW )=20.152 E(CDIH)=39.930 E(NOE )=10.649 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1603.250 E(kin)=802.651 temperature=1001.022 | | Etotal =800.599 grad(E)=66.080 E(BOND)=254.043 E(ANGL)=379.230 | | E(IMPR)=96.385 E(VDW )=21.919 E(CDIH)=26.698 E(NOE )=22.324 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1575.518 E(kin)=803.390 temperature=1001.944 | | Etotal =772.128 grad(E)=64.693 E(BOND)=256.326 E(ANGL)=371.867 | | E(IMPR)=74.696 E(VDW )=21.547 E(CDIH)=29.019 E(NOE )=18.673 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1610.413 E(kin)=791.730 temperature=987.402 | | Etotal =818.682 grad(E)=65.640 E(BOND)=245.840 E(ANGL)=420.473 | | E(IMPR)=76.601 E(VDW )=24.793 E(CDIH)=33.149 E(NOE )=17.827 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1631.006 E(kin)=799.912 temperature=997.607 | | Etotal =831.093 grad(E)=64.435 E(BOND)=283.641 E(ANGL)=371.043 | | E(IMPR)=98.918 E(VDW )=25.572 E(CDIH)=28.855 E(NOE )=23.064 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1641.640 E(kin)=813.071 temperature=1014.017 | | Etotal =828.568 grad(E)=65.766 E(BOND)=287.752 E(ANGL)=392.064 | | E(IMPR)=81.274 E(VDW )=28.360 E(CDIH)=29.728 E(NOE )=9.392 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1601.125 E(kin)=797.686 temperature=994.830 | | Etotal =803.439 grad(E)=67.291 E(BOND)=276.827 E(ANGL)=364.551 | | E(IMPR)=90.985 E(VDW )=28.369 E(CDIH)=23.005 E(NOE )=19.702 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1590.511 E(kin)=777.382 temperature=969.508 | | Etotal =813.129 grad(E)=67.650 E(BOND)=286.398 E(ANGL)=375.082 | | E(IMPR)=88.696 E(VDW )=30.767 E(CDIH)=18.890 E(NOE )=13.296 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1587.937 E(kin)=801.656 temperature=999.781 | | Etotal =786.281 grad(E)=67.384 E(BOND)=278.982 E(ANGL)=367.617 | | E(IMPR)=78.539 E(VDW )=32.461 E(CDIH)=17.000 E(NOE )=11.682 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1596.172 E(kin)=796.455 temperature=993.295 | | Etotal =799.716 grad(E)=66.703 E(BOND)=294.718 E(ANGL)=361.752 | | E(IMPR)=78.133 E(VDW )=35.015 E(CDIH)=14.763 E(NOE )=15.335 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1623.986 E(kin)=790.643 temperature=986.046 | | Etotal =833.343 grad(E)=68.373 E(BOND)=301.841 E(ANGL)=400.922 | | E(IMPR)=59.617 E(VDW )=34.766 E(CDIH)=18.306 E(NOE )=17.891 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1618.721 E(kin)=798.607 temperature=995.978 | | Etotal =820.115 grad(E)=68.827 E(BOND)=290.551 E(ANGL)=400.859 | | E(IMPR)=60.056 E(VDW )=36.147 E(CDIH)=18.132 E(NOE )=14.370 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1613.849 E(kin)=773.124 temperature=964.198 | | Etotal =840.725 grad(E)=67.459 E(BOND)=316.250 E(ANGL)=371.190 | | E(IMPR)=87.893 E(VDW )=34.458 E(CDIH)=17.357 E(NOE )=13.577 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1621.619 E(kin)=820.399 temperature=1023.156 | | Etotal =801.220 grad(E)=66.554 E(BOND)=263.158 E(ANGL)=383.882 | | E(IMPR)=67.732 E(VDW )=29.979 E(CDIH)=28.094 E(NOE )=28.375 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1597.980 E(kin)=879.628 temperature=1097.024 | | Etotal =718.351 grad(E)=62.359 E(BOND)=244.906 E(ANGL)=326.334 | | E(IMPR)=69.171 E(VDW )=27.860 E(CDIH)=24.752 E(NOE )=25.329 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1575.731 E(kin)=765.566 temperature=954.772 | | Etotal =810.165 grad(E)=65.252 E(BOND)=274.433 E(ANGL)=378.951 | | E(IMPR)=82.769 E(VDW )=25.280 E(CDIH)=25.831 E(NOE )=22.900 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1612.054 E(kin)=792.060 temperature=987.813 | | Etotal =819.994 grad(E)=67.105 E(BOND)=321.620 E(ANGL)=348.437 | | E(IMPR)=76.720 E(VDW )=24.995 E(CDIH)=23.055 E(NOE )=25.167 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2682.225 E(kin)=779.581 temperature=972.250 | | Etotal =1902.645 grad(E)=142.803 E(BOND)=277.895 E(ANGL)=1027.476 | | E(IMPR)=534.690 E(VDW )=24.253 E(CDIH)=20.576 E(NOE )=17.754 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1771.511 E(kin)=833.638 temperature=1039.667 | | Etotal =937.873 grad(E)=100.576 E(BOND)=275.607 E(ANGL)=386.973 | | E(IMPR)=204.513 E(VDW )=22.655 E(CDIH)=23.442 E(NOE )=24.683 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1734.610 E(kin)=813.542 temperature=1014.604 | | Etotal =921.068 grad(E)=99.403 E(BOND)=267.615 E(ANGL)=419.685 | | E(IMPR)=165.692 E(VDW )=21.394 E(CDIH)=20.847 E(NOE )=25.835 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1735.207 E(kin)=827.614 temperature=1032.154 | | Etotal =907.593 grad(E)=106.609 E(BOND)=299.699 E(ANGL)=344.575 | | E(IMPR)=183.149 E(VDW )=20.698 E(CDIH)=36.932 E(NOE )=22.540 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1752.947 E(kin)=770.581 temperature=961.026 | | Etotal =982.366 grad(E)=106.555 E(BOND)=307.572 E(ANGL)=431.832 | | E(IMPR)=164.487 E(VDW )=20.108 E(CDIH)=36.794 E(NOE )=21.573 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1731.347 E(kin)=781.029 temperature=974.056 | | Etotal =950.319 grad(E)=102.781 E(BOND)=290.523 E(ANGL)=426.319 | | E(IMPR)=158.958 E(VDW )=18.747 E(CDIH)=21.312 E(NOE )=34.460 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1738.709 E(kin)=805.016 temperature=1003.972 | | Etotal =933.693 grad(E)=106.094 E(BOND)=279.181 E(ANGL)=413.195 | | E(IMPR)=166.045 E(VDW )=18.318 E(CDIH)=37.638 E(NOE )=19.316 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1739.722 E(kin)=732.054 temperature=912.977 | | Etotal =1007.667 grad(E)=109.857 E(BOND)=329.951 E(ANGL)=455.292 | | E(IMPR)=146.121 E(VDW )=16.655 E(CDIH)=34.504 E(NOE )=25.146 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1727.341 E(kin)=805.336 temperature=1004.370 | | Etotal =922.005 grad(E)=101.091 E(BOND)=324.717 E(ANGL)=393.203 | | E(IMPR)=145.315 E(VDW )=14.420 E(CDIH)=21.436 E(NOE )=22.914 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1715.202 E(kin)=813.474 temperature=1014.520 | | Etotal =901.728 grad(E)=102.996 E(BOND)=264.606 E(ANGL)=414.532 | | E(IMPR)=155.456 E(VDW )=15.628 E(CDIH)=22.543 E(NOE )=28.963 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1709.168 E(kin)=796.758 temperature=993.672 | | Etotal =912.410 grad(E)=100.401 E(BOND)=295.896 E(ANGL)=422.599 | | E(IMPR)=128.382 E(VDW )=16.763 E(CDIH)=26.194 E(NOE )=22.576 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1721.838 E(kin)=786.772 temperature=981.219 | | Etotal =935.065 grad(E)=101.901 E(BOND)=302.690 E(ANGL)=419.534 | | E(IMPR)=141.595 E(VDW )=16.593 E(CDIH)=26.444 E(NOE )=28.209 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1713.013 E(kin)=850.355 temperature=1060.516 | | Etotal =862.657 grad(E)=98.864 E(BOND)=276.606 E(ANGL)=389.572 | | E(IMPR)=134.459 E(VDW )=16.336 E(CDIH)=22.595 E(NOE )=23.089 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1695.962 E(kin)=786.861 temperature=981.330 | | Etotal =909.101 grad(E)=96.397 E(BOND)=316.817 E(ANGL)=411.938 | | E(IMPR)=114.968 E(VDW )=18.349 E(CDIH)=20.840 E(NOE )=26.188 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1690.783 E(kin)=785.943 temperature=980.185 | | Etotal =904.839 grad(E)=97.345 E(BOND)=304.588 E(ANGL)=414.043 | | E(IMPR)=128.552 E(VDW )=17.579 E(CDIH)=20.240 E(NOE )=19.837 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1686.148 E(kin)=791.616 temperature=987.260 | | Etotal =894.531 grad(E)=101.422 E(BOND)=272.160 E(ANGL)=433.193 | | E(IMPR)=133.133 E(VDW )=16.479 E(CDIH)=18.495 E(NOE )=21.070 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1700.505 E(kin)=780.304 temperature=973.152 | | Etotal =920.201 grad(E)=99.689 E(BOND)=307.843 E(ANGL)=438.320 | | E(IMPR)=122.606 E(VDW )=16.612 E(CDIH)=16.440 E(NOE )=18.381 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1691.912 E(kin)=813.457 temperature=1014.499 | | Etotal =878.455 grad(E)=94.264 E(BOND)=340.300 E(ANGL)=368.966 | | E(IMPR)=116.130 E(VDW )=18.343 E(CDIH)=20.082 E(NOE )=14.635 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1688.738 E(kin)=845.015 temperature=1053.857 | | Etotal =843.723 grad(E)=93.258 E(BOND)=298.695 E(ANGL)=368.937 | | E(IMPR)=115.834 E(VDW )=17.868 E(CDIH)=19.384 E(NOE )=23.003 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1686.985 E(kin)=820.949 temperature=1023.842 | | Etotal =866.036 grad(E)=94.812 E(BOND)=288.709 E(ANGL)=408.328 | | E(IMPR)=117.738 E(VDW )=17.940 E(CDIH)=15.068 E(NOE )=18.252 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1714.197 E(kin)=830.157 temperature=1035.326 | | Etotal =884.040 grad(E)=98.121 E(BOND)=309.003 E(ANGL)=411.702 | | E(IMPR)=100.947 E(VDW )=19.142 E(CDIH)=22.055 E(NOE )=21.191 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1697.326 E(kin)=783.602 temperature=977.265 | | Etotal =913.724 grad(E)=99.677 E(BOND)=310.166 E(ANGL)=432.825 | | E(IMPR)=111.882 E(VDW )=17.926 E(CDIH)=16.676 E(NOE )=24.249 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1693.794 E(kin)=836.951 temperature=1043.799 | | Etotal =856.843 grad(E)=96.668 E(BOND)=272.502 E(ANGL)=406.752 | | E(IMPR)=121.346 E(VDW )=17.304 E(CDIH)=16.825 E(NOE )=22.114 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1698.621 E(kin)=809.274 temperature=1009.281 | | Etotal =889.348 grad(E)=100.295 E(BOND)=285.952 E(ANGL)=398.623 | | E(IMPR)=142.007 E(VDW )=17.087 E(CDIH)=19.590 E(NOE )=26.089 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1717.901 E(kin)=823.353 temperature=1026.840 | | Etotal =894.548 grad(E)=97.977 E(BOND)=269.322 E(ANGL)=462.289 | | E(IMPR)=103.852 E(VDW )=17.135 E(CDIH)=18.439 E(NOE )=23.509 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1693.983 E(kin)=809.372 temperature=1009.405 | | Etotal =884.610 grad(E)=101.291 E(BOND)=290.049 E(ANGL)=402.362 | | E(IMPR)=127.430 E(VDW )=19.526 E(CDIH)=14.914 E(NOE )=30.329 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1688.538 E(kin)=828.112 temperature=1032.776 | | Etotal =860.426 grad(E)=99.151 E(BOND)=276.447 E(ANGL)=426.611 | | E(IMPR)=101.884 E(VDW )=19.759 E(CDIH)=14.727 E(NOE )=20.999 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1722.244 E(kin)=788.002 temperature=982.753 | | Etotal =934.242 grad(E)=103.003 E(BOND)=313.544 E(ANGL)=433.963 | | E(IMPR)=128.559 E(VDW )=20.491 E(CDIH)=21.135 E(NOE )=16.550 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1725.723 E(kin)=795.193 temperature=991.721 | | Etotal =930.530 grad(E)=105.318 E(BOND)=293.026 E(ANGL)=439.521 | | E(IMPR)=143.764 E(VDW )=19.176 E(CDIH)=18.378 E(NOE )=16.666 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1699.675 E(kin)=829.204 temperature=1034.138 | | Etotal =870.471 grad(E)=97.412 E(BOND)=302.387 E(ANGL)=395.576 | | E(IMPR)=104.933 E(VDW )=18.401 E(CDIH)=21.459 E(NOE )=27.716 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1695.686 E(kin)=831.850 temperature=1037.437 | | Etotal =863.836 grad(E)=98.239 E(BOND)=277.368 E(ANGL)=415.803 | | E(IMPR)=104.792 E(VDW )=17.184 E(CDIH)=18.497 E(NOE )=30.192 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1692.627 E(kin)=764.102 temperature=952.946 | | Etotal =928.525 grad(E)=98.402 E(BOND)=310.338 E(ANGL)=451.988 | | E(IMPR)=113.522 E(VDW )=16.435 E(CDIH)=21.174 E(NOE )=15.067 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1708.579 E(kin)=818.484 temperature=1020.768 | | Etotal =890.095 grad(E)=100.267 E(BOND)=304.055 E(ANGL)=412.200 | | E(IMPR)=118.198 E(VDW )=16.833 E(CDIH)=17.690 E(NOE )=21.119 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1711.433 E(kin)=801.463 temperature=999.540 | | Etotal =909.970 grad(E)=100.746 E(BOND)=316.635 E(ANGL)=412.023 | | E(IMPR)=113.569 E(VDW )=17.781 E(CDIH)=23.106 E(NOE )=26.856 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1688.044 E(kin)=827.269 temperature=1031.724 | | Etotal =860.776 grad(E)=100.668 E(BOND)=286.948 E(ANGL)=408.472 | | E(IMPR)=105.966 E(VDW )=16.640 E(CDIH)=23.770 E(NOE )=18.979 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1709.537 E(kin)=791.831 temperature=987.528 | | Etotal =917.707 grad(E)=104.026 E(BOND)=299.169 E(ANGL)=429.793 | | E(IMPR)=129.731 E(VDW )=15.808 E(CDIH)=23.432 E(NOE )=19.773 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1684.886 E(kin)=839.019 temperature=1046.378 | | Etotal =845.866 grad(E)=94.173 E(BOND)=295.121 E(ANGL)=385.850 | | E(IMPR)=104.446 E(VDW )=15.864 E(CDIH)=20.557 E(NOE )=24.029 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1689.539 E(kin)=849.118 temperature=1058.973 | | Etotal =840.422 grad(E)=99.858 E(BOND)=297.456 E(ANGL)=397.650 | | E(IMPR)=88.100 E(VDW )=15.878 E(CDIH)=17.777 E(NOE )=23.560 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1700.651 E(kin)=771.154 temperature=961.740 | | Etotal =929.498 grad(E)=105.481 E(BOND)=322.968 E(ANGL)=423.303 | | E(IMPR)=136.935 E(VDW )=16.059 E(CDIH)=16.299 E(NOE )=13.934 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1720.119 E(kin)=760.250 temperature=948.141 | | Etotal =959.870 grad(E)=107.019 E(BOND)=299.200 E(ANGL)=480.579 | | E(IMPR)=122.270 E(VDW )=15.394 E(CDIH)=24.175 E(NOE )=18.252 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1717.908 E(kin)=833.396 temperature=1039.365 | | Etotal =884.512 grad(E)=100.161 E(BOND)=264.827 E(ANGL)=391.696 | | E(IMPR)=142.332 E(VDW )=14.719 E(CDIH)=26.854 E(NOE )=44.084 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1711.193 E(kin)=774.368 temperature=965.749 | | Etotal =936.825 grad(E)=108.674 E(BOND)=303.748 E(ANGL)=431.840 | | E(IMPR)=140.453 E(VDW )=15.403 E(CDIH)=25.737 E(NOE )=19.644 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1711.383 E(kin)=757.631 temperature=944.875 | | Etotal =953.752 grad(E)=105.374 E(BOND)=318.086 E(ANGL)=429.584 | | E(IMPR)=138.791 E(VDW )=16.671 E(CDIH)=26.962 E(NOE )=23.657 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1742.292 E(kin)=831.121 temperature=1036.528 | | Etotal =911.171 grad(E)=100.521 E(BOND)=310.456 E(ANGL)=400.038 | | E(IMPR)=127.904 E(VDW )=18.288 E(CDIH)=23.742 E(NOE )=30.745 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1722.587 E(kin)=807.778 temperature=1007.416 | | Etotal =914.808 grad(E)=105.589 E(BOND)=310.697 E(ANGL)=431.422 | | E(IMPR)=115.941 E(VDW )=18.929 E(CDIH)=22.269 E(NOE )=15.551 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1713.877 E(kin)=840.124 temperature=1047.757 | | Etotal =873.753 grad(E)=97.910 E(BOND)=310.477 E(ANGL)=372.011 | | E(IMPR)=124.221 E(VDW )=18.242 E(CDIH)=26.317 E(NOE )=22.485 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1723.131 E(kin)=801.896 temperature=1000.081 | | Etotal =921.235 grad(E)=102.720 E(BOND)=310.476 E(ANGL)=401.016 | | E(IMPR)=140.334 E(VDW )=15.977 E(CDIH)=23.423 E(NOE )=30.009 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1728.805 E(kin)=824.879 temperature=1028.744 | | Etotal =903.926 grad(E)=105.479 E(BOND)=278.808 E(ANGL)=437.808 | | E(IMPR)=129.722 E(VDW )=15.030 E(CDIH)=23.166 E(NOE )=19.392 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1711.623 E(kin)=784.360 temperature=978.211 | | Etotal =927.262 grad(E)=105.214 E(BOND)=281.617 E(ANGL)=471.966 | | E(IMPR)=119.542 E(VDW )=13.350 E(CDIH)=21.924 E(NOE )=18.862 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1704.955 E(kin)=777.967 temperature=970.237 | | Etotal =926.988 grad(E)=105.784 E(BOND)=331.154 E(ANGL)=428.241 | | E(IMPR)=111.075 E(VDW )=13.629 E(CDIH)=18.093 E(NOE )=24.796 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1702.119 E(kin)=800.040 temperature=997.765 | | Etotal =902.079 grad(E)=102.714 E(BOND)=299.970 E(ANGL)=431.110 | | E(IMPR)=119.823 E(VDW )=14.023 E(CDIH)=18.466 E(NOE )=18.687 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1698.064 E(kin)=741.428 temperature=924.668 | | Etotal =956.636 grad(E)=107.336 E(BOND)=315.380 E(ANGL)=484.843 | | E(IMPR)=102.892 E(VDW )=14.163 E(CDIH)=17.984 E(NOE )=21.374 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1707.220 E(kin)=727.308 temperature=907.058 | | Etotal =979.912 grad(E)=107.003 E(BOND)=360.326 E(ANGL)=457.830 | | E(IMPR)=96.345 E(VDW )=14.582 E(CDIH)=19.485 E(NOE )=31.343 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1686.653 E(kin)=814.296 temperature=1015.545 | | Etotal =872.357 grad(E)=101.675 E(BOND)=282.457 E(ANGL)=448.043 | | E(IMPR)=88.644 E(VDW )=14.135 E(CDIH)=20.102 E(NOE )=18.976 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1707.565 E(kin)=843.871 temperature=1052.429 | | Etotal =863.695 grad(E)=98.428 E(BOND)=264.099 E(ANGL)=451.229 | | E(IMPR)=94.412 E(VDW )=14.523 E(CDIH)=18.295 E(NOE )=21.136 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1701.729 E(kin)=844.707 temperature=1053.472 | | Etotal =857.021 grad(E)=99.576 E(BOND)=313.058 E(ANGL)=405.615 | | E(IMPR)=69.785 E(VDW )=14.287 E(CDIH)=28.073 E(NOE )=26.203 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1694.393 E(kin)=758.325 temperature=945.742 | | Etotal =936.068 grad(E)=104.820 E(BOND)=299.304 E(ANGL)=450.836 | | E(IMPR)=124.605 E(VDW )=14.487 E(CDIH)=25.432 E(NOE )=21.405 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1672.664 E(kin)=823.940 temperature=1027.572 | | Etotal =848.724 grad(E)=97.375 E(BOND)=287.251 E(ANGL)=424.973 | | E(IMPR)=75.613 E(VDW )=13.949 E(CDIH)=22.927 E(NOE )=24.011 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1674.937 E(kin)=795.950 temperature=992.665 | | Etotal =878.987 grad(E)=96.164 E(BOND)=291.006 E(ANGL)=421.377 | | E(IMPR)=93.577 E(VDW )=14.687 E(CDIH)=25.867 E(NOE )=32.472 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1677.705 E(kin)=771.092 temperature=961.663 | | Etotal =906.613 grad(E)=101.589 E(BOND)=292.630 E(ANGL)=433.978 | | E(IMPR)=124.143 E(VDW )=14.467 E(CDIH)=22.812 E(NOE )=18.583 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1694.292 E(kin)=824.120 temperature=1027.797 | | Etotal =870.171 grad(E)=101.853 E(BOND)=275.002 E(ANGL)=401.066 | | E(IMPR)=125.037 E(VDW )=15.753 E(CDIH)=32.253 E(NOE )=21.061 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1713.202 E(kin)=781.530 temperature=974.682 | | Etotal =931.671 grad(E)=102.342 E(BOND)=302.900 E(ANGL)=469.593 | | E(IMPR)=87.771 E(VDW )=15.099 E(CDIH)=27.077 E(NOE )=29.231 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1733.037 E(kin)=797.130 temperature=994.136 | | Etotal =935.907 grad(E)=108.865 E(BOND)=340.721 E(ANGL)=414.284 | | E(IMPR)=111.864 E(VDW )=15.094 E(CDIH)=26.424 E(NOE )=27.520 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1701.081 E(kin)=771.149 temperature=961.734 | | Etotal =929.932 grad(E)=104.744 E(BOND)=280.576 E(ANGL)=441.209 | | E(IMPR)=145.979 E(VDW )=16.451 E(CDIH)=22.577 E(NOE )=23.140 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1706.512 E(kin)=818.172 temperature=1020.379 | | Etotal =888.340 grad(E)=100.923 E(BOND)=328.318 E(ANGL)=394.949 | | E(IMPR)=105.306 E(VDW )=16.629 E(CDIH)=22.307 E(NOE )=20.831 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1706.969 E(kin)=792.723 temperature=988.640 | | Etotal =914.246 grad(E)=105.239 E(BOND)=318.631 E(ANGL)=431.666 | | E(IMPR)=103.435 E(VDW )=17.345 E(CDIH)=21.939 E(NOE )=21.231 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1703.721 E(kin)=761.779 temperature=950.048 | | Etotal =941.943 grad(E)=104.106 E(BOND)=320.799 E(ANGL)=459.652 | | E(IMPR)=95.434 E(VDW )=18.562 E(CDIH)=22.450 E(NOE )=25.047 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1684.393 E(kin)=804.350 temperature=1003.140 | | Etotal =880.044 grad(E)=100.672 E(BOND)=296.802 E(ANGL)=415.329 | | E(IMPR)=111.419 E(VDW )=17.308 E(CDIH)=17.697 E(NOE )=21.488 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1702.135 E(kin)=808.298 temperature=1008.064 | | Etotal =893.838 grad(E)=102.694 E(BOND)=332.646 E(ANGL)=402.794 | | E(IMPR)=98.366 E(VDW )=16.638 E(CDIH)=19.954 E(NOE )=23.439 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1696.496 E(kin)=744.569 temperature=928.586 | | Etotal =951.927 grad(E)=104.244 E(BOND)=339.834 E(ANGL)=434.661 | | E(IMPR)=117.863 E(VDW )=17.448 E(CDIH)=16.764 E(NOE )=25.356 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1689.448 E(kin)=789.533 temperature=984.662 | | Etotal =899.915 grad(E)=103.936 E(BOND)=298.435 E(ANGL)=424.745 | | E(IMPR)=113.636 E(VDW )=17.758 E(CDIH)=20.537 E(NOE )=24.803 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1705.576 E(kin)=792.116 temperature=987.883 | | Etotal =913.461 grad(E)=102.756 E(BOND)=289.241 E(ANGL)=450.301 | | E(IMPR)=111.157 E(VDW )=18.253 E(CDIH)=24.135 E(NOE )=20.374 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1707.783 E(kin)=789.722 temperature=984.898 | | Etotal =918.061 grad(E)=104.608 E(BOND)=310.384 E(ANGL)=423.959 | | E(IMPR)=120.911 E(VDW )=16.782 E(CDIH)=24.333 E(NOE )=21.693 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1693.650 E(kin)=776.429 temperature=968.320 | | Etotal =917.221 grad(E)=104.412 E(BOND)=316.466 E(ANGL)=434.813 | | E(IMPR)=99.296 E(VDW )=16.639 E(CDIH)=23.646 E(NOE )=26.361 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1685.548 E(kin)=783.043 temperature=976.567 | | Etotal =902.505 grad(E)=102.592 E(BOND)=304.562 E(ANGL)=439.349 | | E(IMPR)=100.086 E(VDW )=16.121 E(CDIH)=21.004 E(NOE )=21.384 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1704.847 E(kin)=785.524 temperature=979.662 | | Etotal =919.323 grad(E)=100.723 E(BOND)=322.477 E(ANGL)=421.270 | | E(IMPR)=109.979 E(VDW )=17.869 E(CDIH)=24.480 E(NOE )=23.248 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1706.555 E(kin)=816.976 temperature=1018.887 | | Etotal =889.580 grad(E)=106.055 E(BOND)=325.575 E(ANGL)=364.801 | | E(IMPR)=132.550 E(VDW )=18.084 E(CDIH)=29.466 E(NOE )=19.103 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1691.446 E(kin)=844.177 temperature=1052.811 | | Etotal =847.269 grad(E)=100.645 E(BOND)=278.385 E(ANGL)=380.918 | | E(IMPR)=131.240 E(VDW )=19.055 E(CDIH)=23.908 E(NOE )=13.764 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1690.156 E(kin)=811.264 temperature=1011.763 | | Etotal =878.892 grad(E)=103.761 E(BOND)=316.540 E(ANGL)=390.958 | | E(IMPR)=109.371 E(VDW )=19.366 E(CDIH)=27.298 E(NOE )=15.359 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1715.164 E(kin)=796.733 temperature=993.641 | | Etotal =918.431 grad(E)=102.535 E(BOND)=328.465 E(ANGL)=418.137 | | E(IMPR)=108.145 E(VDW )=18.655 E(CDIH)=29.260 E(NOE )=15.768 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1710.894 E(kin)=784.894 temperature=978.876 | | Etotal =926.001 grad(E)=103.607 E(BOND)=345.120 E(ANGL)=405.456 | | E(IMPR)=114.166 E(VDW )=17.814 E(CDIH)=27.290 E(NOE )=16.155 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1712.060 E(kin)=845.382 temperature=1054.314 | | Etotal =866.678 grad(E)=101.709 E(BOND)=291.545 E(ANGL)=397.717 | | E(IMPR)=112.273 E(VDW )=17.201 E(CDIH)=30.815 E(NOE )=17.128 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1697.568 E(kin)=800.373 temperature=998.181 | | Etotal =897.195 grad(E)=101.100 E(BOND)=289.346 E(ANGL)=412.050 | | E(IMPR)=135.988 E(VDW )=16.024 E(CDIH)=28.359 E(NOE )=15.429 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1704.805 E(kin)=757.244 temperature=944.393 | | Etotal =947.561 grad(E)=103.624 E(BOND)=346.102 E(ANGL)=456.707 | | E(IMPR)=88.910 E(VDW )=16.274 E(CDIH)=25.251 E(NOE )=14.317 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1690.664 E(kin)=804.547 temperature=1003.386 | | Etotal =886.117 grad(E)=98.491 E(BOND)=297.455 E(ANGL)=416.462 | | E(IMPR)=99.633 E(VDW )=17.985 E(CDIH)=33.996 E(NOE )=20.586 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1707.971 E(kin)=814.550 temperature=1015.862 | | Etotal =893.421 grad(E)=97.246 E(BOND)=287.207 E(ANGL)=417.391 | | E(IMPR)=118.722 E(VDW )=18.756 E(CDIH)=29.300 E(NOE )=22.045 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1711.060 E(kin)=800.515 temperature=998.358 | | Etotal =910.545 grad(E)=99.446 E(BOND)=318.949 E(ANGL)=405.063 | | E(IMPR)=120.413 E(VDW )=20.834 E(CDIH)=28.069 E(NOE )=17.217 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1716.744 E(kin)=798.089 temperature=995.333 | | Etotal =918.655 grad(E)=99.172 E(BOND)=307.586 E(ANGL)=441.440 | | E(IMPR)=95.195 E(VDW )=20.227 E(CDIH)=28.078 E(NOE )=26.130 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1716.157 E(kin)=799.195 temperature=996.711 | | Etotal =916.963 grad(E)=100.356 E(BOND)=340.356 E(ANGL)=409.403 | | E(IMPR)=101.414 E(VDW )=21.104 E(CDIH)=31.986 E(NOE )=12.700 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1711.185 E(kin)=757.319 temperature=944.487 | | Etotal =953.866 grad(E)=102.599 E(BOND)=318.981 E(ANGL)=437.831 | | E(IMPR)=123.933 E(VDW )=21.301 E(CDIH)=28.034 E(NOE )=23.786 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1709.009 E(kin)=797.992 temperature=995.211 | | Etotal =911.018 grad(E)=101.272 E(BOND)=308.571 E(ANGL)=421.471 | | E(IMPR)=100.564 E(VDW )=20.209 E(CDIH)=27.086 E(NOE )=33.116 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1710.107 E(kin)=810.097 temperature=1010.308 | | Etotal =900.010 grad(E)=97.084 E(BOND)=276.977 E(ANGL)=453.688 | | E(IMPR)=96.273 E(VDW )=18.541 E(CDIH)=31.271 E(NOE )=23.261 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1695.429 E(kin)=848.977 temperature=1058.797 | | Etotal =846.451 grad(E)=95.101 E(BOND)=276.339 E(ANGL)=395.999 | | E(IMPR)=106.099 E(VDW )=19.829 E(CDIH)=20.407 E(NOE )=27.778 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1719.327 E(kin)=791.693 temperature=987.356 | | Etotal =927.634 grad(E)=100.314 E(BOND)=351.086 E(ANGL)=415.710 | | E(IMPR)=90.387 E(VDW )=21.327 E(CDIH)=22.427 E(NOE )=26.697 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1702.051 E(kin)=750.145 temperature=935.539 | | Etotal =951.907 grad(E)=100.248 E(BOND)=289.086 E(ANGL)=471.274 | | E(IMPR)=126.669 E(VDW )=21.447 E(CDIH)=23.155 E(NOE )=20.276 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1703.248 E(kin)=846.445 temperature=1055.640 | | Etotal =856.803 grad(E)=98.013 E(BOND)=294.998 E(ANGL)=384.502 | | E(IMPR)=109.498 E(VDW )=20.402 E(CDIH)=27.780 E(NOE )=19.622 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1684.113 E(kin)=782.872 temperature=976.355 | | Etotal =901.241 grad(E)=99.755 E(BOND)=264.234 E(ANGL)=430.056 | | E(IMPR)=135.194 E(VDW )=20.783 E(CDIH)=22.058 E(NOE )=28.917 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1714.420 E(kin)=801.165 temperature=999.169 | | Etotal =913.255 grad(E)=100.086 E(BOND)=313.721 E(ANGL)=408.949 | | E(IMPR)=117.417 E(VDW )=21.834 E(CDIH)=28.159 E(NOE )=23.175 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1692.008 E(kin)=858.105 temperature=1070.181 | | Etotal =833.904 grad(E)=94.243 E(BOND)=263.217 E(ANGL)=404.759 | | E(IMPR)=98.932 E(VDW )=20.862 E(CDIH)=23.215 E(NOE )=22.919 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1707.405 E(kin)=859.036 temperature=1071.342 | | Etotal =848.369 grad(E)=95.441 E(BOND)=280.033 E(ANGL)=384.550 | | E(IMPR)=115.830 E(VDW )=20.316 E(CDIH)=21.513 E(NOE )=26.128 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1710.173 E(kin)=805.723 temperature=1004.853 | | Etotal =904.450 grad(E)=99.288 E(BOND)=301.799 E(ANGL)=435.319 | | E(IMPR)=91.527 E(VDW )=20.379 E(CDIH)=24.235 E(NOE )=31.191 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1729.858 E(kin)=834.059 temperature=1040.192 | | Etotal =895.799 grad(E)=96.971 E(BOND)=286.984 E(ANGL)=429.241 | | E(IMPR)=104.040 E(VDW )=20.211 E(CDIH)=26.216 E(NOE )=29.107 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1707.023 E(kin)=789.293 temperature=984.363 | | Etotal =917.730 grad(E)=101.984 E(BOND)=333.152 E(ANGL)=406.768 | | E(IMPR)=109.164 E(VDW )=19.488 E(CDIH)=27.752 E(NOE )=21.406 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1710.497 E(kin)=786.984 temperature=981.483 | | Etotal =923.513 grad(E)=99.150 E(BOND)=286.025 E(ANGL)=437.495 | | E(IMPR)=120.928 E(VDW )=19.746 E(CDIH)=30.686 E(NOE )=28.632 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1706.066 E(kin)=806.625 temperature=1005.978 | | Etotal =899.441 grad(E)=97.771 E(BOND)=322.979 E(ANGL)=400.485 | | E(IMPR)=103.912 E(VDW )=18.402 E(CDIH)=34.034 E(NOE )=19.629 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1728.206 E(kin)=832.148 temperature=1037.809 | | Etotal =896.058 grad(E)=97.480 E(BOND)=306.964 E(ANGL)=370.581 | | E(IMPR)=127.248 E(VDW )=18.670 E(CDIH)=42.914 E(NOE )=29.681 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1721.108 E(kin)=805.753 temperature=1004.890 | | Etotal =915.355 grad(E)=100.691 E(BOND)=291.952 E(ANGL)=434.098 | | E(IMPR)=105.043 E(VDW )=18.843 E(CDIH)=42.413 E(NOE )=23.006 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1721.864 E(kin)=825.925 temperature=1030.048 | | Etotal =895.939 grad(E)=101.217 E(BOND)=258.688 E(ANGL)=455.316 | | E(IMPR)=93.863 E(VDW )=20.050 E(CDIH)=36.382 E(NOE )=31.639 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1726.970 E(kin)=798.351 temperature=995.660 | | Etotal =928.619 grad(E)=101.299 E(BOND)=263.693 E(ANGL)=454.316 | | E(IMPR)=128.880 E(VDW )=19.749 E(CDIH)=33.292 E(NOE )=28.689 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1708.300 E(kin)=768.174 temperature=958.024 | | Etotal =940.126 grad(E)=102.051 E(BOND)=332.605 E(ANGL)=439.054 | | E(IMPR)=101.351 E(VDW )=21.229 E(CDIH)=29.668 E(NOE )=16.220 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1716.860 E(kin)=840.435 temperature=1048.144 | | Etotal =876.426 grad(E)=102.529 E(BOND)=289.372 E(ANGL)=412.613 | | E(IMPR)=108.158 E(VDW )=22.301 E(CDIH)=26.591 E(NOE )=17.390 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1698.672 E(kin)=826.291 temperature=1030.505 | | Etotal =872.381 grad(E)=101.447 E(BOND)=322.728 E(ANGL)=385.058 | | E(IMPR)=105.502 E(VDW )=22.028 E(CDIH)=22.409 E(NOE )=14.656 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1692.663 E(kin)=833.903 temperature=1039.997 | | Etotal =858.760 grad(E)=99.108 E(BOND)=322.986 E(ANGL)=373.980 | | E(IMPR)=94.315 E(VDW )=22.771 E(CDIH)=29.602 E(NOE )=15.106 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1707.940 E(kin)=799.091 temperature=996.583 | | Etotal =908.849 grad(E)=101.965 E(BOND)=308.392 E(ANGL)=407.852 | | E(IMPR)=125.958 E(VDW )=22.658 E(CDIH)=26.830 E(NOE )=17.159 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1711.092 E(kin)=832.206 temperature=1037.881 | | Etotal =878.886 grad(E)=100.683 E(BOND)=293.615 E(ANGL)=432.891 | | E(IMPR)=82.543 E(VDW )=22.385 E(CDIH)=23.768 E(NOE )=23.683 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1714.407 E(kin)=790.191 temperature=985.482 | | Etotal =924.216 grad(E)=105.361 E(BOND)=335.151 E(ANGL)=442.806 | | E(IMPR)=84.388 E(VDW )=24.143 E(CDIH)=22.394 E(NOE )=15.335 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1693.846 E(kin)=792.972 temperature=988.950 | | Etotal =900.875 grad(E)=103.525 E(BOND)=329.267 E(ANGL)=388.282 | | E(IMPR)=120.753 E(VDW )=24.142 E(CDIH)=19.500 E(NOE )=18.930 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1701.945 E(kin)=759.001 temperature=946.584 | | Etotal =942.944 grad(E)=105.258 E(BOND)=319.449 E(ANGL)=429.643 | | E(IMPR)=111.365 E(VDW )=25.787 E(CDIH)=16.450 E(NOE )=40.251 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1708.705 E(kin)=774.023 temperature=965.319 | | Etotal =934.683 grad(E)=103.545 E(BOND)=310.725 E(ANGL)=425.029 | | E(IMPR)=121.954 E(VDW )=26.632 E(CDIH)=22.959 E(NOE )=27.384 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1703.189 E(kin)=795.559 temperature=992.177 | | Etotal =907.630 grad(E)=100.220 E(BOND)=275.562 E(ANGL)=442.127 | | E(IMPR)=123.176 E(VDW )=25.749 E(CDIH)=21.714 E(NOE )=19.302 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1733.997 E(kin)=802.121 temperature=1000.360 | | Etotal =931.876 grad(E)=102.482 E(BOND)=297.624 E(ANGL)=427.467 | | E(IMPR)=139.752 E(VDW )=28.465 E(CDIH)=22.401 E(NOE )=16.168 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1686.649 E(kin)=831.768 temperature=1037.335 | | Etotal =854.882 grad(E)=95.905 E(BOND)=268.538 E(ANGL)=422.226 | | E(IMPR)=92.656 E(VDW )=27.251 E(CDIH)=24.852 E(NOE )=19.358 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1695.437 E(kin)=840.300 temperature=1047.976 | | Etotal =855.136 grad(E)=98.367 E(BOND)=260.219 E(ANGL)=409.293 | | E(IMPR)=112.841 E(VDW )=26.153 E(CDIH)=28.398 E(NOE )=18.233 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1724.971 E(kin)=791.210 temperature=986.753 | | Etotal =933.761 grad(E)=106.189 E(BOND)=290.586 E(ANGL)=463.378 | | E(IMPR)=114.582 E(VDW )=26.417 E(CDIH)=29.880 E(NOE )=8.918 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1694.303 E(kin)=850.961 temperature=1061.271 | | Etotal =843.342 grad(E)=98.530 E(BOND)=282.014 E(ANGL)=397.113 | | E(IMPR)=98.160 E(VDW )=24.653 E(CDIH)=29.116 E(NOE )=12.286 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1711.046 E(kin)=794.539 temperature=990.905 | | Etotal =916.508 grad(E)=104.446 E(BOND)=281.245 E(ANGL)=422.721 | | E(IMPR)=146.078 E(VDW )=22.609 E(CDIH)=26.602 E(NOE )=17.253 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1706.150 E(kin)=772.025 temperature=962.827 | | Etotal =934.125 grad(E)=106.779 E(BOND)=315.877 E(ANGL)=428.366 | | E(IMPR)=124.499 E(VDW )=22.200 E(CDIH)=21.930 E(NOE )=21.253 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1701.326 E(kin)=825.277 temperature=1029.239 | | Etotal =876.050 grad(E)=101.632 E(BOND)=334.476 E(ANGL)=370.152 | | E(IMPR)=118.781 E(VDW )=23.511 E(CDIH)=16.286 E(NOE )=12.844 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1685.263 E(kin)=833.582 temperature=1039.598 | | Etotal =851.681 grad(E)=101.177 E(BOND)=297.874 E(ANGL)=382.592 | | E(IMPR)=115.294 E(VDW )=23.697 E(CDIH)=19.177 E(NOE )=13.048 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1703.513 E(kin)=778.428 temperature=970.812 | | Etotal =925.085 grad(E)=102.676 E(BOND)=302.239 E(ANGL)=443.970 | | E(IMPR)=113.516 E(VDW )=23.483 E(CDIH)=24.039 E(NOE )=17.837 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1719.429 E(kin)=792.032 temperature=987.778 | | Etotal =927.397 grad(E)=101.186 E(BOND)=302.572 E(ANGL)=440.139 | | E(IMPR)=122.546 E(VDW )=23.702 E(CDIH)=26.124 E(NOE )=12.313 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1678.986 E(kin)=797.413 temperature=994.489 | | Etotal =881.573 grad(E)=102.363 E(BOND)=287.724 E(ANGL)=422.789 | | E(IMPR)=115.481 E(VDW )=21.144 E(CDIH)=17.056 E(NOE )=17.379 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1691.553 E(kin)=762.820 temperature=951.347 | | Etotal =928.733 grad(E)=99.557 E(BOND)=312.536 E(ANGL)=432.313 | | E(IMPR)=116.227 E(VDW )=19.363 E(CDIH)=21.868 E(NOE )=26.426 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1698.522 E(kin)=770.035 temperature=960.346 | | Etotal =928.487 grad(E)=103.918 E(BOND)=321.200 E(ANGL)=418.643 | | E(IMPR)=123.757 E(VDW )=18.814 E(CDIH)=17.556 E(NOE )=28.517 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2382.627 E(kin)=793.219 temperature=989.259 | | Etotal =1589.408 grad(E)=111.059 E(BOND)=294.433 E(ANGL)=422.591 | | E(IMPR)=113.214 E(VDW )=14.071 E(CDIH)=718.449 E(NOE )=26.650 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1594.181 E(kin)=781.171 temperature=974.234 | | Etotal =813.010 grad(E)=90.510 E(BOND)=220.812 E(ANGL)=396.598 | | E(IMPR)=83.969 E(VDW )=10.712 E(CDIH)=22.991 E(NOE )=77.929 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02551 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1597.790 E(kin)=781.171 temperature=974.234 | | Etotal =816.619 grad(E)=90.511 E(BOND)=220.812 E(ANGL)=396.598 | | E(IMPR)=83.969 E(VDW )=14.320 E(CDIH)=22.991 E(NOE )=77.929 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1547.544 E(kin)=723.378 temperature=902.157 | | Etotal =824.166 grad(E)=88.712 E(BOND)=230.905 E(ANGL)=379.263 | | E(IMPR)=88.162 E(VDW )=24.108 E(CDIH)=30.872 E(NOE )=70.856 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00240 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1555.950 E(kin)=723.378 temperature=902.157 | | Etotal =832.572 grad(E)=88.713 E(BOND)=230.905 E(ANGL)=379.263 | | E(IMPR)=88.162 E(VDW )=32.514 E(CDIH)=30.872 E(NOE )=70.856 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1442.076 E(kin)=709.514 temperature=884.866 | | Etotal =732.562 grad(E)=80.805 E(BOND)=190.702 E(ANGL)=346.364 | | E(IMPR)=86.745 E(VDW )=22.917 E(CDIH)=23.626 E(NOE )=62.208 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04102 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1449.948 E(kin)=709.514 temperature=884.866 | | Etotal =740.435 grad(E)=80.807 E(BOND)=190.702 E(ANGL)=346.364 | | E(IMPR)=86.745 E(VDW )=30.789 E(CDIH)=23.626 E(NOE )=62.208 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1408.564 E(kin)=678.308 temperature=845.948 | | Etotal =730.256 grad(E)=82.564 E(BOND)=187.373 E(ANGL)=328.929 | | E(IMPR)=71.599 E(VDW )=22.323 E(CDIH)=46.326 E(NOE )=73.706 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05744 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1415.912 E(kin)=678.308 temperature=845.948 | | Etotal =737.604 grad(E)=82.561 E(BOND)=187.373 E(ANGL)=328.929 | | E(IMPR)=71.599 E(VDW )=29.671 E(CDIH)=46.326 E(NOE )=73.706 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1325.037 E(kin)=575.260 temperature=717.432 | | Etotal =749.777 grad(E)=86.744 E(BOND)=228.388 E(ANGL)=346.998 | | E(IMPR)=76.173 E(VDW )=24.225 E(CDIH)=35.222 E(NOE )=38.771 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956577 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1332.724 E(kin)=575.260 temperature=717.432 | | Etotal =757.464 grad(E)=86.754 E(BOND)=228.388 E(ANGL)=346.998 | | E(IMPR)=76.173 E(VDW )=31.912 E(CDIH)=35.222 E(NOE )=38.771 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1255.377 E(kin)=557.135 temperature=694.828 | | Etotal =698.242 grad(E)=85.881 E(BOND)=185.461 E(ANGL)=325.123 | | E(IMPR)=88.007 E(VDW )=31.569 E(CDIH)=32.338 E(NOE )=35.745 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992612 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1264.915 E(kin)=557.135 temperature=694.828 | | Etotal =707.780 grad(E)=85.888 E(BOND)=185.461 E(ANGL)=325.123 | | E(IMPR)=88.007 E(VDW )=41.107 E(CDIH)=32.338 E(NOE )=35.745 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1193.581 E(kin)=496.589 temperature=619.319 | | Etotal =696.992 grad(E)=84.337 E(BOND)=198.373 E(ANGL)=295.815 | | E(IMPR)=77.695 E(VDW )=43.199 E(CDIH)=34.063 E(NOE )=47.846 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952798 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1207.330 E(kin)=496.589 temperature=619.319 | | Etotal =710.741 grad(E)=84.353 E(BOND)=198.373 E(ANGL)=295.815 | | E(IMPR)=77.695 E(VDW )=56.948 E(CDIH)=34.063 E(NOE )=47.846 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1081.219 E(kin)=473.095 temperature=590.018 | | Etotal =608.124 grad(E)=76.572 E(BOND)=168.755 E(ANGL)=264.335 | | E(IMPR)=74.116 E(VDW )=29.516 E(CDIH)=19.848 E(NOE )=51.556 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983363 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1089.492 E(kin)=473.095 temperature=590.018 | | Etotal =616.397 grad(E)=76.575 E(BOND)=168.755 E(ANGL)=264.335 | | E(IMPR)=74.116 E(VDW )=37.788 E(CDIH)=19.848 E(NOE )=51.556 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1006.774 E(kin)=450.747 temperature=562.147 | | Etotal =556.027 grad(E)=75.712 E(BOND)=142.144 E(ANGL)=239.191 | | E(IMPR)=67.229 E(VDW )=19.443 E(CDIH)=21.641 E(NOE )=66.378 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02209 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1010.671 E(kin)=450.747 temperature=562.147 | | Etotal =559.924 grad(E)=75.711 E(BOND)=142.144 E(ANGL)=239.191 | | E(IMPR)=67.229 E(VDW )=23.341 E(CDIH)=21.641 E(NOE )=66.378 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=937.447 E(kin)=383.171 temperature=477.869 | | Etotal =554.276 grad(E)=72.828 E(BOND)=164.535 E(ANGL)=237.027 | | E(IMPR)=51.066 E(VDW )=26.244 E(CDIH)=27.385 E(NOE )=48.019 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.955738 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=943.611 E(kin)=383.171 temperature=477.869 | | Etotal =560.440 grad(E)=72.824 E(BOND)=164.535 E(ANGL)=237.027 | | E(IMPR)=51.066 E(VDW )=32.408 E(CDIH)=27.385 E(NOE )=48.019 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=853.123 E(kin)=351.350 temperature=438.184 | | Etotal =501.773 grad(E)=67.171 E(BOND)=140.237 E(ANGL)=215.256 | | E(IMPR)=39.663 E(VDW )=31.610 E(CDIH)=30.304 E(NOE )=44.703 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973743 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=859.922 E(kin)=351.350 temperature=438.184 | | Etotal =508.572 grad(E)=67.198 E(BOND)=140.237 E(ANGL)=215.256 | | E(IMPR)=39.663 E(VDW )=38.409 E(CDIH)=30.304 E(NOE )=44.703 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=764.919 E(kin)=303.012 temperature=377.900 | | Etotal =461.906 grad(E)=63.214 E(BOND)=133.633 E(ANGL)=183.837 | | E(IMPR)=46.087 E(VDW )=31.423 E(CDIH)=26.469 E(NOE )=40.457 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.944751 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=771.799 E(kin)=303.012 temperature=377.900 | | Etotal =468.786 grad(E)=63.238 E(BOND)=133.633 E(ANGL)=183.837 | | E(IMPR)=46.087 E(VDW )=38.303 E(CDIH)=26.469 E(NOE )=40.457 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=678.865 E(kin)=279.451 temperature=348.516 | | Etotal =399.414 grad(E)=60.310 E(BOND)=102.681 E(ANGL)=153.618 | | E(IMPR)=43.388 E(VDW )=27.607 E(CDIH)=28.159 E(NOE )=43.961 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995760 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=683.236 E(kin)=279.451 temperature=348.516 | | Etotal =403.785 grad(E)=60.330 E(BOND)=102.681 E(ANGL)=153.618 | | E(IMPR)=43.388 E(VDW )=31.978 E(CDIH)=28.159 E(NOE )=43.961 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=594.164 E(kin)=241.298 temperature=300.933 | | Etotal =352.866 grad(E)=53.027 E(BOND)=71.747 E(ANGL)=147.984 | | E(IMPR)=30.953 E(VDW )=24.545 E(CDIH)=27.300 E(NOE )=50.335 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00311 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=597.826 E(kin)=241.298 temperature=300.933 | | Etotal =356.528 grad(E)=53.046 E(BOND)=71.747 E(ANGL)=147.984 | | E(IMPR)=30.953 E(VDW )=28.208 E(CDIH)=27.300 E(NOE )=50.335 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=521.869 E(kin)=203.728 temperature=254.078 | | Etotal =318.141 grad(E)=50.503 E(BOND)=72.336 E(ANGL)=125.305 | | E(IMPR)=29.855 E(VDW )=18.083 E(CDIH)=18.636 E(NOE )=53.926 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01631 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=524.487 E(kin)=203.728 temperature=254.078 | | Etotal =320.759 grad(E)=50.489 E(BOND)=72.336 E(ANGL)=125.305 | | E(IMPR)=29.855 E(VDW )=20.702 E(CDIH)=18.636 E(NOE )=53.926 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=436.328 E(kin)=171.986 temperature=214.491 | | Etotal =264.342 grad(E)=43.441 E(BOND)=58.402 E(ANGL)=83.408 | | E(IMPR)=22.226 E(VDW )=15.277 E(CDIH)=25.376 E(NOE )=59.654 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07245 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=436.214 E(kin)=171.986 temperature=214.491 | | Etotal =264.229 grad(E)=43.461 E(BOND)=58.402 E(ANGL)=83.408 | | E(IMPR)=22.226 E(VDW )=15.164 E(CDIH)=25.376 E(NOE )=59.654 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=358.871 E(kin)=114.630 temperature=142.960 | | Etotal =244.241 grad(E)=42.100 E(BOND)=47.253 E(ANGL)=86.507 | | E(IMPR)=18.429 E(VDW )=15.521 E(CDIH)=24.512 E(NOE )=52.017 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.953066 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=358.554 E(kin)=114.630 temperature=142.960 | | Etotal =243.924 grad(E)=42.133 E(BOND)=47.253 E(ANGL)=86.507 | | E(IMPR)=18.429 E(VDW )=15.205 E(CDIH)=24.512 E(NOE )=52.017 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=272.400 E(kin)=82.207 temperature=102.524 | | Etotal =190.193 grad(E)=32.182 E(BOND)=32.759 E(ANGL)=57.675 | | E(IMPR)=11.211 E(VDW )=7.742 E(CDIH)=26.592 E(NOE )=54.215 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02524 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =145.305 grad(E)=3.557 E(BOND)=5.309 E(ANGL)=21.263 | | E(IMPR)=3.223 E(VDW )=34.582 E(CDIH)=26.191 E(NOE )=54.737 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =138.930 grad(E)=2.354 E(BOND)=5.040 E(ANGL)=19.644 | | E(IMPR)=2.725 E(VDW )=29.853 E(CDIH)=25.913 E(NOE )=55.754 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =136.169 grad(E)=1.659 E(BOND)=5.527 E(ANGL)=19.643 | | E(IMPR)=2.394 E(VDW )=28.126 E(CDIH)=25.630 E(NOE )=54.850 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =134.032 grad(E)=2.211 E(BOND)=5.002 E(ANGL)=18.625 | | E(IMPR)=2.439 E(VDW )=27.739 E(CDIH)=25.771 E(NOE )=54.456 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =132.182 grad(E)=1.473 E(BOND)=4.948 E(ANGL)=18.642 | | E(IMPR)=2.434 E(VDW )=26.734 E(CDIH)=26.153 E(NOE )=53.270 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =130.844 grad(E)=0.937 E(BOND)=4.594 E(ANGL)=18.629 | | E(IMPR)=2.635 E(VDW )=26.078 E(CDIH)=26.042 E(NOE )=52.866 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =129.905 grad(E)=0.975 E(BOND)=4.766 E(ANGL)=18.843 | | E(IMPR)=2.649 E(VDW )=25.449 E(CDIH)=25.453 E(NOE )=52.746 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =129.022 grad(E)=0.742 E(BOND)=4.597 E(ANGL)=18.549 | | E(IMPR)=2.567 E(VDW )=25.173 E(CDIH)=25.456 E(NOE )=52.681 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =128.282 grad(E)=1.101 E(BOND)=4.428 E(ANGL)=18.543 | | E(IMPR)=2.498 E(VDW )=25.041 E(CDIH)=25.759 E(NOE )=52.013 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =127.336 grad(E)=0.956 E(BOND)=4.755 E(ANGL)=18.615 | | E(IMPR)=2.445 E(VDW )=24.254 E(CDIH)=25.337 E(NOE )=51.930 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =126.773 grad(E)=0.761 E(BOND)=4.550 E(ANGL)=18.556 | | E(IMPR)=2.368 E(VDW )=24.574 E(CDIH)=24.932 E(NOE )=51.794 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =126.274 grad(E)=0.681 E(BOND)=4.286 E(ANGL)=18.502 | | E(IMPR)=2.397 E(VDW )=24.986 E(CDIH)=24.776 E(NOE )=51.327 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =125.830 grad(E)=0.747 E(BOND)=4.412 E(ANGL)=18.500 | | E(IMPR)=2.386 E(VDW )=24.920 E(CDIH)=24.057 E(NOE )=51.555 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =125.347 grad(E)=0.611 E(BOND)=4.451 E(ANGL)=18.682 | | E(IMPR)=2.412 E(VDW )=24.285 E(CDIH)=23.657 E(NOE )=51.859 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =124.809 grad(E)=0.815 E(BOND)=4.549 E(ANGL)=19.094 | | E(IMPR)=2.427 E(VDW )=23.528 E(CDIH)=23.441 E(NOE )=51.769 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =124.282 grad(E)=0.812 E(BOND)=4.319 E(ANGL)=18.761 | | E(IMPR)=2.354 E(VDW )=23.351 E(CDIH)=23.398 E(NOE )=52.100 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =123.897 grad(E)=0.773 E(BOND)=4.483 E(ANGL)=18.581 | | E(IMPR)=2.371 E(VDW )=23.064 E(CDIH)=23.488 E(NOE )=51.910 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =123.419 grad(E)=0.797 E(BOND)=4.348 E(ANGL)=18.554 | | E(IMPR)=2.345 E(VDW )=22.701 E(CDIH)=23.483 E(NOE )=51.988 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =122.995 grad(E)=0.835 E(BOND)=4.331 E(ANGL)=18.755 | | E(IMPR)=2.459 E(VDW )=22.070 E(CDIH)=23.184 E(NOE )=52.196 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =122.467 grad(E)=0.748 E(BOND)=4.156 E(ANGL)=18.886 | | E(IMPR)=2.411 E(VDW )=21.804 E(CDIH)=23.340 E(NOE )=51.869 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =122.195 grad(E)=0.537 E(BOND)=4.151 E(ANGL)=18.991 | | E(IMPR)=2.392 E(VDW )=21.462 E(CDIH)=23.435 E(NOE )=51.764 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =121.850 grad(E)=0.414 E(BOND)=4.273 E(ANGL)=18.741 | | E(IMPR)=2.320 E(VDW )=21.277 E(CDIH)=23.615 E(NOE )=51.625 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =121.475 grad(E)=0.800 E(BOND)=4.333 E(ANGL)=18.391 | | E(IMPR)=2.292 E(VDW )=21.101 E(CDIH)=23.306 E(NOE )=52.054 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =121.132 grad(E)=0.533 E(BOND)=4.192 E(ANGL)=18.065 | | E(IMPR)=2.235 E(VDW )=20.877 E(CDIH)=23.393 E(NOE )=52.371 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =120.873 grad(E)=0.478 E(BOND)=4.158 E(ANGL)=17.826 | | E(IMPR)=2.239 E(VDW )=20.831 E(CDIH)=23.431 E(NOE )=52.388 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =120.705 grad(E)=0.309 E(BOND)=4.136 E(ANGL)=17.617 | | E(IMPR)=2.196 E(VDW )=20.788 E(CDIH)=23.327 E(NOE )=52.641 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =120.596 grad(E)=0.386 E(BOND)=4.104 E(ANGL)=17.463 | | E(IMPR)=2.195 E(VDW )=20.788 E(CDIH)=23.393 E(NOE )=52.654 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =120.466 grad(E)=0.306 E(BOND)=4.100 E(ANGL)=17.555 | | E(IMPR)=2.183 E(VDW )=20.765 E(CDIH)=23.572 E(NOE )=52.291 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =120.344 grad(E)=0.372 E(BOND)=4.128 E(ANGL)=17.725 | | E(IMPR)=2.233 E(VDW )=20.585 E(CDIH)=23.632 E(NOE )=52.042 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =120.228 grad(E)=0.313 E(BOND)=4.139 E(ANGL)=17.823 | | E(IMPR)=2.254 E(VDW )=20.428 E(CDIH)=23.786 E(NOE )=51.799 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0001 ----------------------- | Etotal =120.096 grad(E)=0.479 E(BOND)=4.122 E(ANGL)=17.779 | | E(IMPR)=2.282 E(VDW )=20.210 E(CDIH)=23.860 E(NOE )=51.842 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =119.879 grad(E)=0.366 E(BOND)=4.208 E(ANGL)=17.952 | | E(IMPR)=2.247 E(VDW )=19.992 E(CDIH)=23.737 E(NOE )=51.743 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =119.702 grad(E)=0.430 E(BOND)=4.233 E(ANGL)=17.944 | | E(IMPR)=2.253 E(VDW )=19.872 E(CDIH)=23.959 E(NOE )=51.441 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =119.586 grad(E)=0.361 E(BOND)=4.136 E(ANGL)=17.916 | | E(IMPR)=2.280 E(VDW )=19.711 E(CDIH)=24.213 E(NOE )=51.330 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0001 ----------------------- | Etotal =119.482 grad(E)=0.420 E(BOND)=4.145 E(ANGL)=17.933 | | E(IMPR)=2.295 E(VDW )=19.755 E(CDIH)=24.019 E(NOE )=51.335 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =119.324 grad(E)=0.519 E(BOND)=4.206 E(ANGL)=17.947 | | E(IMPR)=2.241 E(VDW )=19.875 E(CDIH)=23.650 E(NOE )=51.406 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =119.117 grad(E)=0.502 E(BOND)=4.120 E(ANGL)=17.588 | | E(IMPR)=2.255 E(VDW )=19.809 E(CDIH)=23.754 E(NOE )=51.590 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =118.903 grad(E)=0.312 E(BOND)=3.965 E(ANGL)=17.515 | | E(IMPR)=2.243 E(VDW )=19.819 E(CDIH)=23.742 E(NOE )=51.619 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =118.764 grad(E)=0.338 E(BOND)=3.985 E(ANGL)=17.394 | | E(IMPR)=2.263 E(VDW )=19.899 E(CDIH)=23.686 E(NOE )=51.538 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =118.633 grad(E)=0.523 E(BOND)=4.051 E(ANGL)=17.369 | | E(IMPR)=2.229 E(VDW )=19.853 E(CDIH)=23.755 E(NOE )=51.378 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 5.919 NOE= 5.00 (- 3.20/+ 0.00) Delta= -0.919 E(NOE)= 33.435 NOEPRI: RMS diff. = 0.075, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.075, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.753249E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -49.852 Energy= 0.032 C= 1.000 Equil= -70.065 Delta= -10.213 Range= 10.000 Exponent= 2 ======================================== 6 PRO N 6 PRO CA 6 PRO C 7 SER N Dihedral= 165.738 Energy= 0.021 C= 1.000 Equil= 147.356 Delta= -8.382 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -7.813 Energy= 0.059 C= 1.000 Equil= -31.762 Delta= -13.949 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 3 RMS deviation= 4.031 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 4.03069 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.385906E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.479 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.479492 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.320 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.319873 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_92.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_92.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 93.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.168178052E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.17310 -0.16061 -0.12394 ang. mom. [amu A/ps] : 34116.93898 -58745.64316 -13534.35551 kin. ener. [Kcal/mol] : 2.28633 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1684.809 E(kin)=905.280 temperature=1129.016 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2019.355 E(kin)=777.765 temperature=969.986 | | Etotal =1241.590 grad(E)=62.910 E(BOND)=248.614 E(ANGL)=440.521 | | E(IMPR)=87.298 E(VDW )=11.641 E(CDIH)=134.085 E(NOE )=319.430 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1898.074 E(kin)=826.018 temperature=1030.164 | | Etotal =1072.055 grad(E)=61.965 E(BOND)=239.972 E(ANGL)=337.802 | | E(IMPR)=101.707 E(VDW )=13.160 E(CDIH)=106.169 E(NOE )=273.245 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1867.811 E(kin)=769.994 temperature=960.294 | | Etotal =1097.817 grad(E)=62.049 E(BOND)=233.486 E(ANGL)=449.061 | | E(IMPR)=73.128 E(VDW )=15.763 E(CDIH)=116.953 E(NOE )=209.426 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1785.752 E(kin)=808.660 temperature=1008.516 | | Etotal =977.092 grad(E)=58.475 E(BOND)=212.285 E(ANGL)=361.288 | | E(IMPR)=90.067 E(VDW )=18.079 E(CDIH)=92.138 E(NOE )=203.235 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1779.925 E(kin)=780.046 temperature=972.830 | | Etotal =999.879 grad(E)=58.012 E(BOND)=205.417 E(ANGL)=414.163 | | E(IMPR)=85.793 E(VDW )=19.875 E(CDIH)=88.540 E(NOE )=186.091 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1750.262 E(kin)=837.593 temperature=1044.600 | | Etotal =912.669 grad(E)=56.715 E(BOND)=213.486 E(ANGL)=336.444 | | E(IMPR)=86.657 E(VDW )=20.889 E(CDIH)=101.276 E(NOE )=153.917 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1730.863 E(kin)=816.972 temperature=1018.883 | | Etotal =913.891 grad(E)=53.698 E(BOND)=200.623 E(ANGL)=362.468 | | E(IMPR)=73.912 E(VDW )=21.434 E(CDIH)=124.471 E(NOE )=130.983 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1678.652 E(kin)=769.736 temperature=959.972 | | Etotal =908.916 grad(E)=59.301 E(BOND)=209.380 E(ANGL)=382.346 | | E(IMPR)=69.668 E(VDW )=20.637 E(CDIH)=97.049 E(NOE )=129.837 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1644.926 E(kin)=785.924 temperature=980.161 | | Etotal =859.002 grad(E)=54.813 E(BOND)=190.169 E(ANGL)=316.385 | | E(IMPR)=95.884 E(VDW )=21.156 E(CDIH)=93.227 E(NOE )=142.181 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1768.615 E(kin)=779.756 temperature=972.468 | | Etotal =988.859 grad(E)=55.255 E(BOND)=223.199 E(ANGL)=389.861 | | E(IMPR)=67.348 E(VDW )=21.205 E(CDIH)=103.896 E(NOE )=183.350 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1764.794 E(kin)=799.362 temperature=996.920 | | Etotal =965.432 grad(E)=58.520 E(BOND)=213.386 E(ANGL)=390.530 | | E(IMPR)=83.203 E(VDW )=21.846 E(CDIH)=115.237 E(NOE )=141.230 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1711.246 E(kin)=809.311 temperature=1009.328 | | Etotal =901.934 grad(E)=58.184 E(BOND)=225.145 E(ANGL)=363.111 | | E(IMPR)=77.818 E(VDW )=20.770 E(CDIH)=111.863 E(NOE )=103.227 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1622.373 E(kin)=824.258 temperature=1027.969 | | Etotal =798.115 grad(E)=56.837 E(BOND)=213.074 E(ANGL)=341.370 | | E(IMPR)=101.571 E(VDW )=16.250 E(CDIH)=91.219 E(NOE )=34.632 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1561.052 E(kin)=791.214 temperature=986.759 | | Etotal =769.838 grad(E)=54.577 E(BOND)=199.794 E(ANGL)=375.855 | | E(IMPR)=71.392 E(VDW )=15.397 E(CDIH)=49.949 E(NOE )=57.450 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1649.954 E(kin)=769.200 temperature=959.304 | | Etotal =880.754 grad(E)=56.766 E(BOND)=220.180 E(ANGL)=390.279 | | E(IMPR)=100.914 E(VDW )=16.870 E(CDIH)=77.100 E(NOE )=75.411 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1605.407 E(kin)=820.530 temperature=1023.319 | | Etotal =784.878 grad(E)=55.905 E(BOND)=199.477 E(ANGL)=402.838 | | E(IMPR)=94.857 E(VDW )=19.309 E(CDIH)=51.419 E(NOE )=16.978 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1578.188 E(kin)=831.592 temperature=1037.115 | | Etotal =746.597 grad(E)=54.371 E(BOND)=197.802 E(ANGL)=383.472 | | E(IMPR)=78.904 E(VDW )=19.447 E(CDIH)=54.317 E(NOE )=12.653 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1567.377 E(kin)=848.050 temperature=1057.641 | | Etotal =719.327 grad(E)=54.147 E(BOND)=212.490 E(ANGL)=323.752 | | E(IMPR)=81.345 E(VDW )=20.888 E(CDIH)=64.712 E(NOE )=16.139 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1467.187 E(kin)=826.475 temperature=1030.733 | | Etotal =640.712 grad(E)=54.030 E(BOND)=199.180 E(ANGL)=278.956 | | E(IMPR)=69.934 E(VDW )=21.470 E(CDIH)=46.258 E(NOE )=24.914 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1519.617 E(kin)=755.707 temperature=942.477 | | Etotal =763.910 grad(E)=55.776 E(BOND)=212.638 E(ANGL)=389.229 | | E(IMPR)=63.998 E(VDW )=22.609 E(CDIH)=67.334 E(NOE )=8.102 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1529.891 E(kin)=774.600 temperature=966.038 | | Etotal =755.291 grad(E)=56.060 E(BOND)=178.340 E(ANGL)=398.206 | | E(IMPR)=76.474 E(VDW )=20.690 E(CDIH)=63.706 E(NOE )=17.874 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1600.250 E(kin)=798.025 temperature=995.252 | | Etotal =802.225 grad(E)=54.849 E(BOND)=199.731 E(ANGL)=422.694 | | E(IMPR)=85.711 E(VDW )=19.147 E(CDIH)=59.087 E(NOE )=15.856 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1621.570 E(kin)=801.438 temperature=999.510 | | Etotal =820.132 grad(E)=55.912 E(BOND)=219.083 E(ANGL)=399.675 | | E(IMPR)=76.024 E(VDW )=17.170 E(CDIH)=65.541 E(NOE )=42.639 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1611.475 E(kin)=785.411 temperature=979.521 | | Etotal =826.063 grad(E)=56.031 E(BOND)=196.137 E(ANGL)=385.308 | | E(IMPR)=109.613 E(VDW )=16.443 E(CDIH)=58.506 E(NOE )=60.056 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1550.042 E(kin)=807.685 temperature=1007.300 | | Etotal =742.357 grad(E)=54.300 E(BOND)=197.019 E(ANGL)=390.975 | | E(IMPR)=54.076 E(VDW )=15.277 E(CDIH)=58.239 E(NOE )=26.771 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1582.129 E(kin)=811.725 temperature=1012.338 | | Etotal =770.404 grad(E)=55.102 E(BOND)=189.954 E(ANGL)=364.358 | | E(IMPR)=75.836 E(VDW )=16.012 E(CDIH)=91.717 E(NOE )=32.528 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1619.594 E(kin)=815.012 temperature=1016.438 | | Etotal =804.582 grad(E)=56.337 E(BOND)=210.893 E(ANGL)=402.650 | | E(IMPR)=74.836 E(VDW )=17.088 E(CDIH)=79.622 E(NOE )=19.492 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1569.929 E(kin)=828.500 temperature=1033.260 | | Etotal =741.429 grad(E)=57.404 E(BOND)=206.888 E(ANGL)=366.061 | | E(IMPR)=82.471 E(VDW )=20.784 E(CDIH)=54.292 E(NOE )=10.933 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1568.174 E(kin)=771.640 temperature=962.347 | | Etotal =796.533 grad(E)=56.157 E(BOND)=202.320 E(ANGL)=393.165 | | E(IMPR)=94.159 E(VDW )=19.474 E(CDIH)=76.944 E(NOE )=10.471 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1555.741 E(kin)=803.027 temperature=1001.491 | | Etotal =752.713 grad(E)=58.597 E(BOND)=221.140 E(ANGL)=375.957 | | E(IMPR)=63.823 E(VDW )=17.991 E(CDIH)=60.326 E(NOE )=13.477 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1546.586 E(kin)=767.327 temperature=956.968 | | Etotal =779.260 grad(E)=54.902 E(BOND)=206.023 E(ANGL)=396.717 | | E(IMPR)=69.519 E(VDW )=19.673 E(CDIH)=64.466 E(NOE )=22.862 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1639.492 E(kin)=809.353 temperature=1009.381 | | Etotal =830.139 grad(E)=55.642 E(BOND)=226.479 E(ANGL)=427.534 | | E(IMPR)=78.430 E(VDW )=21.442 E(CDIH)=66.050 E(NOE )=10.203 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1571.738 E(kin)=831.814 temperature=1037.393 | | Etotal =739.923 grad(E)=57.127 E(BOND)=207.962 E(ANGL)=375.039 | | E(IMPR)=76.380 E(VDW )=21.087 E(CDIH)=37.026 E(NOE )=22.429 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1550.202 E(kin)=789.011 temperature=984.011 | | Etotal =761.190 grad(E)=57.573 E(BOND)=186.454 E(ANGL)=384.512 | | E(IMPR)=109.292 E(VDW )=22.455 E(CDIH)=45.747 E(NOE )=12.730 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1584.233 E(kin)=796.955 temperature=993.919 | | Etotal =787.278 grad(E)=57.487 E(BOND)=219.383 E(ANGL)=388.461 | | E(IMPR)=92.140 E(VDW )=25.625 E(CDIH)=44.641 E(NOE )=17.027 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1588.974 E(kin)=764.043 temperature=952.872 | | Etotal =824.931 grad(E)=58.326 E(BOND)=215.678 E(ANGL)=413.399 | | E(IMPR)=92.724 E(VDW )=24.609 E(CDIH)=60.557 E(NOE )=17.964 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1626.902 E(kin)=851.786 temperature=1062.300 | | Etotal =775.116 grad(E)=54.525 E(BOND)=196.159 E(ANGL)=354.737 | | E(IMPR)=108.149 E(VDW )=25.717 E(CDIH)=65.707 E(NOE )=24.647 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1618.528 E(kin)=785.261 temperature=979.334 | | Etotal =833.267 grad(E)=57.015 E(BOND)=218.014 E(ANGL)=421.418 | | E(IMPR)=86.334 E(VDW )=26.197 E(CDIH)=60.014 E(NOE )=21.290 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1687.834 E(kin)=787.031 temperature=981.542 | | Etotal =900.803 grad(E)=60.403 E(BOND)=237.889 E(ANGL)=422.489 | | E(IMPR)=101.028 E(VDW )=29.292 E(CDIH)=86.775 E(NOE )=23.330 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1626.380 E(kin)=809.183 temperature=1009.169 | | Etotal =817.197 grad(E)=57.203 E(BOND)=210.410 E(ANGL)=385.349 | | E(IMPR)=90.760 E(VDW )=31.776 E(CDIH)=76.360 E(NOE )=22.542 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1618.308 E(kin)=839.443 temperature=1046.907 | | Etotal =778.865 grad(E)=54.609 E(BOND)=206.214 E(ANGL)=367.284 | | E(IMPR)=94.450 E(VDW )=34.930 E(CDIH)=61.392 E(NOE )=14.596 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1614.247 E(kin)=784.354 temperature=978.202 | | Etotal =829.893 grad(E)=57.088 E(BOND)=229.109 E(ANGL)=377.636 | | E(IMPR)=84.028 E(VDW )=38.912 E(CDIH)=71.489 E(NOE )=28.720 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1642.479 E(kin)=789.290 temperature=984.359 | | Etotal =853.189 grad(E)=58.997 E(BOND)=198.063 E(ANGL)=410.827 | | E(IMPR)=107.497 E(VDW )=38.193 E(CDIH)=81.568 E(NOE )=17.041 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1630.921 E(kin)=799.943 temperature=997.645 | | Etotal =830.978 grad(E)=59.894 E(BOND)=236.517 E(ANGL)=367.083 | | E(IMPR)=94.182 E(VDW )=37.614 E(CDIH)=78.247 E(NOE )=17.335 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1646.966 E(kin)=774.763 temperature=966.242 | | Etotal =872.203 grad(E)=60.666 E(BOND)=247.038 E(ANGL)=382.448 | | E(IMPR)=80.038 E(VDW )=44.055 E(CDIH)=67.749 E(NOE )=50.875 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1679.513 E(kin)=804.235 temperature=1002.997 | | Etotal =875.278 grad(E)=62.854 E(BOND)=232.667 E(ANGL)=412.905 | | E(IMPR)=87.590 E(VDW )=48.231 E(CDIH)=41.515 E(NOE )=52.371 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1634.054 E(kin)=804.853 temperature=1003.768 | | Etotal =829.201 grad(E)=58.838 E(BOND)=247.848 E(ANGL)=388.024 | | E(IMPR)=89.908 E(VDW )=50.391 E(CDIH)=44.176 E(NOE )=8.855 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1633.336 E(kin)=765.728 temperature=954.974 | | Etotal =867.607 grad(E)=59.505 E(BOND)=234.349 E(ANGL)=399.018 | | E(IMPR)=93.398 E(VDW )=50.272 E(CDIH)=69.502 E(NOE )=21.069 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1647.805 E(kin)=786.962 temperature=981.455 | | Etotal =860.843 grad(E)=59.068 E(BOND)=214.275 E(ANGL)=396.675 | | E(IMPR)=108.662 E(VDW )=50.097 E(CDIH)=71.146 E(NOE )=19.989 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1600.206 E(kin)=805.809 temperature=1004.961 | | Etotal =794.397 grad(E)=59.503 E(BOND)=227.516 E(ANGL)=388.228 | | E(IMPR)=73.884 E(VDW )=45.236 E(CDIH)=47.706 E(NOE )=11.828 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1608.954 E(kin)=766.589 temperature=956.047 | | Etotal =842.365 grad(E)=59.102 E(BOND)=256.597 E(ANGL)=383.410 | | E(IMPR)=77.115 E(VDW )=38.346 E(CDIH)=51.367 E(NOE )=35.529 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1573.143 E(kin)=773.743 temperature=964.970 | | Etotal =799.400 grad(E)=59.593 E(BOND)=237.780 E(ANGL)=359.533 | | E(IMPR)=91.346 E(VDW )=35.750 E(CDIH)=41.506 E(NOE )=33.484 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1606.654 E(kin)=815.647 temperature=1017.230 | | Etotal =791.007 grad(E)=60.652 E(BOND)=239.398 E(ANGL)=383.846 | | E(IMPR)=75.123 E(VDW )=29.877 E(CDIH)=47.211 E(NOE )=15.553 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1591.498 E(kin)=776.082 temperature=967.887 | | Etotal =815.416 grad(E)=62.532 E(BOND)=238.649 E(ANGL)=340.861 | | E(IMPR)=112.035 E(VDW )=28.505 E(CDIH)=61.061 E(NOE )=34.305 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1595.060 E(kin)=820.983 temperature=1023.885 | | Etotal =774.077 grad(E)=59.772 E(BOND)=258.597 E(ANGL)=341.784 | | E(IMPR)=80.189 E(VDW )=26.071 E(CDIH)=52.887 E(NOE )=14.549 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1586.530 E(kin)=871.975 temperature=1087.479 | | Etotal =714.555 grad(E)=56.347 E(BOND)=191.662 E(ANGL)=360.707 | | E(IMPR)=61.481 E(VDW )=24.323 E(CDIH)=52.178 E(NOE )=24.204 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1606.159 E(kin)=801.620 temperature=999.737 | | Etotal =804.539 grad(E)=61.093 E(BOND)=241.009 E(ANGL)=368.647 | | E(IMPR)=83.935 E(VDW )=25.857 E(CDIH)=50.946 E(NOE )=34.144 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1567.288 E(kin)=851.778 temperature=1062.291 | | Etotal =715.510 grad(E)=58.119 E(BOND)=220.793 E(ANGL)=326.960 | | E(IMPR)=83.290 E(VDW )=24.458 E(CDIH)=35.005 E(NOE )=25.004 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1583.796 E(kin)=794.291 temperature=990.596 | | Etotal =789.505 grad(E)=59.020 E(BOND)=205.514 E(ANGL)=417.617 | | E(IMPR)=95.146 E(VDW )=22.661 E(CDIH)=28.188 E(NOE )=20.378 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1592.049 E(kin)=794.256 temperature=990.552 | | Etotal =797.794 grad(E)=58.657 E(BOND)=225.671 E(ANGL)=391.860 | | E(IMPR)=99.416 E(VDW )=22.483 E(CDIH)=32.410 E(NOE )=25.953 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1572.844 E(kin)=753.473 temperature=939.690 | | Etotal =819.371 grad(E)=60.987 E(BOND)=290.776 E(ANGL)=343.200 | | E(IMPR)=104.533 E(VDW )=21.221 E(CDIH)=30.126 E(NOE )=29.515 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1606.981 E(kin)=809.736 temperature=1009.858 | | Etotal =797.245 grad(E)=59.175 E(BOND)=231.827 E(ANGL)=390.226 | | E(IMPR)=78.516 E(VDW )=24.312 E(CDIH)=30.736 E(NOE )=41.628 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1625.251 E(kin)=786.159 temperature=980.454 | | Etotal =839.092 grad(E)=60.696 E(BOND)=239.523 E(ANGL)=424.326 | | E(IMPR)=96.694 E(VDW )=23.393 E(CDIH)=36.717 E(NOE )=18.440 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1607.736 E(kin)=771.828 temperature=962.581 | | Etotal =835.908 grad(E)=63.489 E(BOND)=239.972 E(ANGL)=427.070 | | E(IMPR)=89.623 E(VDW )=24.276 E(CDIH)=34.235 E(NOE )=20.733 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1562.793 E(kin)=821.597 temperature=1024.651 | | Etotal =741.196 grad(E)=59.059 E(BOND)=220.528 E(ANGL)=365.887 | | E(IMPR)=80.453 E(VDW )=24.451 E(CDIH)=34.368 E(NOE )=15.508 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1593.859 E(kin)=782.169 temperature=975.478 | | Etotal =811.690 grad(E)=61.519 E(BOND)=206.894 E(ANGL)=411.668 | | E(IMPR)=104.743 E(VDW )=24.439 E(CDIH)=43.954 E(NOE )=19.992 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1596.482 E(kin)=789.338 temperature=984.419 | | Etotal =807.144 grad(E)=62.497 E(BOND)=266.543 E(ANGL)=397.005 | | E(IMPR)=64.231 E(VDW )=23.798 E(CDIH)=41.229 E(NOE )=14.339 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1614.680 E(kin)=772.676 temperature=963.639 | | Etotal =842.005 grad(E)=63.994 E(BOND)=267.613 E(ANGL)=377.874 | | E(IMPR)=107.469 E(VDW )=22.458 E(CDIH)=39.652 E(NOE )=26.939 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1615.000 E(kin)=804.118 temperature=1002.852 | | Etotal =810.881 grad(E)=62.544 E(BOND)=256.376 E(ANGL)=373.460 | | E(IMPR)=92.587 E(VDW )=19.042 E(CDIH)=34.279 E(NOE )=35.136 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1632.458 E(kin)=829.995 temperature=1035.124 | | Etotal =802.463 grad(E)=64.157 E(BOND)=251.861 E(ANGL)=376.056 | | E(IMPR)=98.978 E(VDW )=18.152 E(CDIH)=29.527 E(NOE )=27.890 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1626.074 E(kin)=809.698 temperature=1009.810 | | Etotal =816.376 grad(E)=65.124 E(BOND)=260.204 E(ANGL)=390.585 | | E(IMPR)=98.312 E(VDW )=19.062 E(CDIH)=32.803 E(NOE )=15.410 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1611.683 E(kin)=797.535 temperature=994.642 | | Etotal =814.148 grad(E)=61.585 E(BOND)=233.796 E(ANGL)=420.708 | | E(IMPR)=76.851 E(VDW )=19.424 E(CDIH)=45.084 E(NOE )=18.284 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1630.022 E(kin)=797.728 temperature=994.883 | | Etotal =832.294 grad(E)=65.443 E(BOND)=281.290 E(ANGL)=385.344 | | E(IMPR)=73.353 E(VDW )=21.302 E(CDIH)=52.128 E(NOE )=18.877 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1600.660 E(kin)=819.874 temperature=1022.501 | | Etotal =780.786 grad(E)=64.292 E(BOND)=262.758 E(ANGL)=357.316 | | E(IMPR)=79.720 E(VDW )=21.892 E(CDIH)=33.920 E(NOE )=25.179 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1592.883 E(kin)=759.077 temperature=946.679 | | Etotal =833.806 grad(E)=66.637 E(BOND)=265.087 E(ANGL)=417.491 | | E(IMPR)=79.864 E(VDW )=22.648 E(CDIH)=27.331 E(NOE )=21.385 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1590.818 E(kin)=807.895 temperature=1007.562 | | Etotal =782.922 grad(E)=63.772 E(BOND)=259.780 E(ANGL)=364.395 | | E(IMPR)=69.961 E(VDW )=20.581 E(CDIH)=41.767 E(NOE )=26.438 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1600.596 E(kin)=782.995 temperature=976.508 | | Etotal =817.601 grad(E)=64.280 E(BOND)=250.677 E(ANGL)=382.968 | | E(IMPR)=113.145 E(VDW )=21.206 E(CDIH)=37.049 E(NOE )=12.556 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1585.552 E(kin)=797.157 temperature=994.170 | | Etotal =788.395 grad(E)=66.111 E(BOND)=261.588 E(ANGL)=365.531 | | E(IMPR)=91.183 E(VDW )=23.801 E(CDIH)=33.264 E(NOE )=13.028 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1615.195 E(kin)=779.476 temperature=972.119 | | Etotal =835.719 grad(E)=67.264 E(BOND)=255.417 E(ANGL)=406.521 | | E(IMPR)=94.287 E(VDW )=24.225 E(CDIH)=37.913 E(NOE )=17.356 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1602.622 E(kin)=841.635 temperature=1049.641 | | Etotal =760.986 grad(E)=66.925 E(BOND)=256.075 E(ANGL)=336.368 | | E(IMPR)=81.420 E(VDW )=21.610 E(CDIH)=41.086 E(NOE )=24.427 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1641.133 E(kin)=792.509 temperature=988.373 | | Etotal =848.624 grad(E)=66.687 E(BOND)=239.050 E(ANGL)=424.320 | | E(IMPR)=95.177 E(VDW )=19.475 E(CDIH)=48.780 E(NOE )=21.823 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1637.549 E(kin)=790.689 temperature=986.104 | | Etotal =846.860 grad(E)=67.096 E(BOND)=249.839 E(ANGL)=413.615 | | E(IMPR)=92.585 E(VDW )=18.564 E(CDIH)=45.284 E(NOE )=26.973 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1621.968 E(kin)=775.793 temperature=967.526 | | Etotal =846.175 grad(E)=65.947 E(BOND)=274.429 E(ANGL)=391.141 | | E(IMPR)=98.690 E(VDW )=17.717 E(CDIH)=40.785 E(NOE )=23.413 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1596.102 E(kin)=770.734 temperature=961.217 | | Etotal =825.368 grad(E)=69.450 E(BOND)=283.366 E(ANGL)=388.586 | | E(IMPR)=82.761 E(VDW )=16.888 E(CDIH)=39.022 E(NOE )=14.744 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1568.133 E(kin)=799.462 temperature=997.045 | | Etotal =768.671 grad(E)=65.232 E(BOND)=259.407 E(ANGL)=367.385 | | E(IMPR)=75.677 E(VDW )=17.658 E(CDIH)=26.424 E(NOE )=22.120 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1603.546 E(kin)=755.669 temperature=942.428 | | Etotal =847.878 grad(E)=65.146 E(BOND)=250.675 E(ANGL)=428.804 | | E(IMPR)=96.452 E(VDW )=18.169 E(CDIH)=25.615 E(NOE )=28.162 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1616.505 E(kin)=850.214 temperature=1060.340 | | Etotal =766.291 grad(E)=65.157 E(BOND)=253.769 E(ANGL)=354.045 | | E(IMPR)=83.218 E(VDW )=18.762 E(CDIH)=37.228 E(NOE )=19.268 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1612.416 E(kin)=792.815 temperature=988.755 | | Etotal =819.601 grad(E)=68.697 E(BOND)=294.094 E(ANGL)=365.445 | | E(IMPR)=89.472 E(VDW )=17.386 E(CDIH)=37.686 E(NOE )=15.516 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1645.776 E(kin)=784.299 temperature=978.135 | | Etotal =861.477 grad(E)=67.615 E(BOND)=284.160 E(ANGL)=399.649 | | E(IMPR)=74.979 E(VDW )=15.538 E(CDIH)=53.309 E(NOE )=33.843 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1670.430 E(kin)=792.753 temperature=988.678 | | Etotal =877.677 grad(E)=69.243 E(BOND)=297.226 E(ANGL)=394.814 | | E(IMPR)=91.683 E(VDW )=17.799 E(CDIH)=47.636 E(NOE )=28.520 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1623.057 E(kin)=818.878 temperature=1021.260 | | Etotal =804.179 grad(E)=68.922 E(BOND)=270.163 E(ANGL)=368.416 | | E(IMPR)=88.510 E(VDW )=18.462 E(CDIH)=44.523 E(NOE )=14.105 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1632.789 E(kin)=834.387 temperature=1040.601 | | Etotal =798.403 grad(E)=65.455 E(BOND)=256.182 E(ANGL)=351.241 | | E(IMPR)=95.543 E(VDW )=19.460 E(CDIH)=54.106 E(NOE )=21.871 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1666.693 E(kin)=828.159 temperature=1032.834 | | Etotal =838.534 grad(E)=66.459 E(BOND)=279.551 E(ANGL)=365.158 | | E(IMPR)=96.083 E(VDW )=23.367 E(CDIH)=51.592 E(NOE )=22.782 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1628.461 E(kin)=793.018 temperature=989.008 | | Etotal =835.443 grad(E)=67.653 E(BOND)=277.335 E(ANGL)=399.786 | | E(IMPR)=72.500 E(VDW )=24.402 E(CDIH)=43.499 E(NOE )=17.920 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1641.821 E(kin)=830.645 temperature=1035.934 | | Etotal =811.176 grad(E)=65.892 E(BOND)=268.538 E(ANGL)=381.886 | | E(IMPR)=80.739 E(VDW )=24.250 E(CDIH)=38.417 E(NOE )=17.346 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1630.761 E(kin)=827.868 temperature=1032.471 | | Etotal =802.893 grad(E)=68.335 E(BOND)=287.208 E(ANGL)=362.035 | | E(IMPR)=80.044 E(VDW )=23.057 E(CDIH)=31.600 E(NOE )=18.950 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1662.428 E(kin)=824.476 temperature=1028.241 | | Etotal =837.952 grad(E)=66.755 E(BOND)=300.964 E(ANGL)=379.527 | | E(IMPR)=82.869 E(VDW )=21.068 E(CDIH)=34.372 E(NOE )=19.153 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1639.318 E(kin)=805.235 temperature=1004.245 | | Etotal =834.082 grad(E)=67.525 E(BOND)=282.583 E(ANGL)=387.963 | | E(IMPR)=81.844 E(VDW )=21.806 E(CDIH)=38.321 E(NOE )=21.566 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1621.838 E(kin)=767.849 temperature=957.619 | | Etotal =853.989 grad(E)=69.809 E(BOND)=299.619 E(ANGL)=376.186 | | E(IMPR)=94.049 E(VDW )=22.561 E(CDIH)=38.975 E(NOE )=22.599 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1603.015 E(kin)=812.937 temperature=1013.850 | | Etotal =790.077 grad(E)=64.704 E(BOND)=259.309 E(ANGL)=356.148 | | E(IMPR)=96.128 E(VDW )=22.434 E(CDIH)=35.403 E(NOE )=20.655 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1580.588 E(kin)=810.934 temperature=1011.352 | | Etotal =769.654 grad(E)=67.355 E(BOND)=282.062 E(ANGL)=343.288 | | E(IMPR)=71.055 E(VDW )=21.093 E(CDIH)=35.900 E(NOE )=16.257 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1605.930 E(kin)=822.913 temperature=1026.292 | | Etotal =783.017 grad(E)=66.484 E(BOND)=288.344 E(ANGL)=350.819 | | E(IMPR)=80.815 E(VDW )=18.598 E(CDIH)=30.949 E(NOE )=13.492 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1586.482 E(kin)=759.736 temperature=947.501 | | Etotal =826.746 grad(E)=68.252 E(BOND)=280.782 E(ANGL)=399.976 | | E(IMPR)=92.929 E(VDW )=17.337 E(CDIH)=19.815 E(NOE )=15.908 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1614.645 E(kin)=829.696 temperature=1034.751 | | Etotal =784.949 grad(E)=66.091 E(BOND)=276.437 E(ANGL)=364.650 | | E(IMPR)=84.491 E(VDW )=15.968 E(CDIH)=17.070 E(NOE )=26.332 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1575.040 E(kin)=796.880 temperature=993.825 | | Etotal =778.160 grad(E)=67.519 E(BOND)=251.788 E(ANGL)=381.118 | | E(IMPR)=88.315 E(VDW )=14.962 E(CDIH)=25.479 E(NOE )=16.498 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1603.504 E(kin)=792.699 temperature=988.610 | | Etotal =810.806 grad(E)=68.322 E(BOND)=287.549 E(ANGL)=387.005 | | E(IMPR)=73.523 E(VDW )=16.085 E(CDIH)=31.050 E(NOE )=15.594 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1630.675 E(kin)=863.503 temperature=1076.913 | | Etotal =767.172 grad(E)=63.800 E(BOND)=256.411 E(ANGL)=350.890 | | E(IMPR)=84.279 E(VDW )=16.674 E(CDIH)=35.106 E(NOE )=23.812 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1619.132 E(kin)=825.101 temperature=1029.020 | | Etotal =794.031 grad(E)=65.331 E(BOND)=263.454 E(ANGL)=383.098 | | E(IMPR)=73.081 E(VDW )=14.559 E(CDIH)=41.456 E(NOE )=18.384 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1602.466 E(kin)=773.592 temperature=964.782 | | Etotal =828.873 grad(E)=66.455 E(BOND)=283.400 E(ANGL)=391.791 | | E(IMPR)=89.796 E(VDW )=13.886 E(CDIH)=27.188 E(NOE )=22.812 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1577.897 E(kin)=821.278 temperature=1024.253 | | Etotal =756.619 grad(E)=62.854 E(BOND)=248.812 E(ANGL)=360.562 | | E(IMPR)=76.663 E(VDW )=14.577 E(CDIH)=28.722 E(NOE )=27.282 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1592.006 E(kin)=783.953 temperature=977.703 | | Etotal =808.053 grad(E)=64.370 E(BOND)=265.384 E(ANGL)=394.881 | | E(IMPR)=73.564 E(VDW )=16.826 E(CDIH)=32.443 E(NOE )=24.954 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1588.636 E(kin)=757.615 temperature=944.856 | | Etotal =831.021 grad(E)=68.738 E(BOND)=301.199 E(ANGL)=398.971 | | E(IMPR)=62.628 E(VDW )=16.237 E(CDIH)=32.550 E(NOE )=19.436 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1571.804 E(kin)=795.832 temperature=992.518 | | Etotal =775.971 grad(E)=65.418 E(BOND)=250.379 E(ANGL)=362.501 | | E(IMPR)=89.350 E(VDW )=15.539 E(CDIH)=46.865 E(NOE )=11.338 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1607.880 E(kin)=794.766 temperature=991.188 | | Etotal =813.115 grad(E)=65.706 E(BOND)=290.010 E(ANGL)=361.370 | | E(IMPR)=78.654 E(VDW )=14.801 E(CDIH)=48.454 E(NOE )=19.826 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1603.023 E(kin)=781.346 temperature=974.452 | | Etotal =821.677 grad(E)=65.949 E(BOND)=281.321 E(ANGL)=377.289 | | E(IMPR)=90.446 E(VDW )=14.807 E(CDIH)=41.829 E(NOE )=15.985 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1613.094 E(kin)=802.262 temperature=1000.537 | | Etotal =810.832 grad(E)=65.557 E(BOND)=287.356 E(ANGL)=351.138 | | E(IMPR)=90.098 E(VDW )=16.940 E(CDIH)=39.262 E(NOE )=26.037 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1630.238 E(kin)=809.510 temperature=1009.577 | | Etotal =820.727 grad(E)=67.845 E(BOND)=292.949 E(ANGL)=373.335 | | E(IMPR)=73.910 E(VDW )=17.875 E(CDIH)=47.368 E(NOE )=15.291 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1599.939 E(kin)=755.948 temperature=942.776 | | Etotal =843.992 grad(E)=69.250 E(BOND)=285.519 E(ANGL)=397.245 | | E(IMPR)=86.372 E(VDW )=17.834 E(CDIH)=29.570 E(NOE )=27.452 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1603.760 E(kin)=807.104 temperature=1006.575 | | Etotal =796.656 grad(E)=63.209 E(BOND)=255.865 E(ANGL)=399.861 | | E(IMPR)=75.443 E(VDW )=20.083 E(CDIH)=30.140 E(NOE )=15.264 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1613.229 E(kin)=806.811 temperature=1006.210 | | Etotal =806.419 grad(E)=65.082 E(BOND)=286.773 E(ANGL)=375.954 | | E(IMPR)=67.058 E(VDW )=19.649 E(CDIH)=34.552 E(NOE )=22.432 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1613.090 E(kin)=819.260 temperature=1021.736 | | Etotal =793.830 grad(E)=64.001 E(BOND)=292.952 E(ANGL)=338.179 | | E(IMPR)=84.234 E(VDW )=22.278 E(CDIH)=37.000 E(NOE )=19.186 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1623.247 E(kin)=838.352 temperature=1045.546 | | Etotal =784.896 grad(E)=61.048 E(BOND)=207.006 E(ANGL)=406.496 | | E(IMPR)=82.064 E(VDW )=22.635 E(CDIH)=41.121 E(NOE )=25.574 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1624.952 E(kin)=798.992 temperature=996.459 | | Etotal =825.960 grad(E)=65.786 E(BOND)=282.184 E(ANGL)=391.750 | | E(IMPR)=70.090 E(VDW )=23.791 E(CDIH)=37.309 E(NOE )=20.835 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1628.124 E(kin)=819.420 temperature=1021.935 | | Etotal =808.704 grad(E)=64.336 E(BOND)=266.101 E(ANGL)=380.534 | | E(IMPR)=86.966 E(VDW )=23.012 E(CDIH)=35.136 E(NOE )=16.955 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1610.185 E(kin)=779.378 temperature=971.998 | | Etotal =830.807 grad(E)=66.441 E(BOND)=298.202 E(ANGL)=391.271 | | E(IMPR)=70.096 E(VDW )=21.944 E(CDIH)=35.801 E(NOE )=13.492 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1601.910 E(kin)=825.975 temperature=1030.111 | | Etotal =775.935 grad(E)=65.751 E(BOND)=270.920 E(ANGL)=357.840 | | E(IMPR)=81.620 E(VDW )=20.615 E(CDIH)=31.472 E(NOE )=13.466 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1610.535 E(kin)=767.553 temperature=957.249 | | Etotal =842.982 grad(E)=69.071 E(BOND)=318.678 E(ANGL)=380.824 | | E(IMPR)=80.423 E(VDW )=19.240 E(CDIH)=27.730 E(NOE )=16.087 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1565.540 E(kin)=808.243 temperature=1007.996 | | Etotal =757.297 grad(E)=65.480 E(BOND)=269.545 E(ANGL)=360.545 | | E(IMPR)=68.116 E(VDW )=16.063 E(CDIH)=32.104 E(NOE )=10.924 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1620.222 E(kin)=775.018 temperature=966.560 | | Etotal =845.203 grad(E)=69.142 E(BOND)=261.433 E(ANGL)=411.028 | | E(IMPR)=94.785 E(VDW )=16.712 E(CDIH)=24.810 E(NOE )=36.436 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1604.565 E(kin)=809.196 temperature=1009.184 | | Etotal =795.369 grad(E)=66.385 E(BOND)=244.664 E(ANGL)=390.779 | | E(IMPR)=84.084 E(VDW )=15.392 E(CDIH)=25.970 E(NOE )=34.480 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1596.225 E(kin)=823.726 temperature=1027.306 | | Etotal =772.499 grad(E)=65.800 E(BOND)=279.158 E(ANGL)=368.962 | | E(IMPR)=57.352 E(VDW )=17.420 E(CDIH)=37.557 E(NOE )=12.049 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1629.559 E(kin)=757.307 temperature=944.472 | | Etotal =872.252 grad(E)=69.360 E(BOND)=298.871 E(ANGL)=429.501 | | E(IMPR)=65.287 E(VDW )=20.037 E(CDIH)=37.637 E(NOE )=20.919 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1629.324 E(kin)=753.928 temperature=940.257 | | Etotal =875.396 grad(E)=68.634 E(BOND)=279.631 E(ANGL)=432.050 | | E(IMPR)=86.293 E(VDW )=21.620 E(CDIH)=30.475 E(NOE )=25.327 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1627.291 E(kin)=844.676 temperature=1053.433 | | Etotal =782.615 grad(E)=65.564 E(BOND)=269.256 E(ANGL)=366.627 | | E(IMPR)=78.813 E(VDW )=20.937 E(CDIH)=27.614 E(NOE )=19.368 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1649.226 E(kin)=810.108 temperature=1010.322 | | Etotal =839.118 grad(E)=65.279 E(BOND)=280.107 E(ANGL)=398.784 | | E(IMPR)=94.703 E(VDW )=18.946 E(CDIH)=29.658 E(NOE )=16.920 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1640.664 E(kin)=785.099 temperature=979.132 | | Etotal =855.565 grad(E)=68.051 E(BOND)=294.678 E(ANGL)=398.838 | | E(IMPR)=102.664 E(VDW )=17.872 E(CDIH)=22.014 E(NOE )=19.499 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1633.758 E(kin)=817.680 temperature=1019.766 | | Etotal =816.078 grad(E)=66.746 E(BOND)=269.248 E(ANGL)=379.147 | | E(IMPR)=104.372 E(VDW )=17.133 E(CDIH)=20.985 E(NOE )=25.194 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1631.704 E(kin)=820.829 temperature=1023.693 | | Etotal =810.874 grad(E)=68.757 E(BOND)=290.733 E(ANGL)=350.813 | | E(IMPR)=107.509 E(VDW )=16.223 E(CDIH)=25.432 E(NOE )=20.164 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1591.444 E(kin)=801.123 temperature=999.117 | | Etotal =790.321 grad(E)=65.238 E(BOND)=258.072 E(ANGL)=388.730 | | E(IMPR)=78.790 E(VDW )=14.983 E(CDIH)=32.632 E(NOE )=17.114 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1614.747 E(kin)=852.118 temperature=1062.714 | | Etotal =762.630 grad(E)=63.522 E(BOND)=270.381 E(ANGL)=339.565 | | E(IMPR)=83.932 E(VDW )=16.060 E(CDIH)=40.052 E(NOE )=12.641 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1636.334 E(kin)=758.415 temperature=945.853 | | Etotal =877.919 grad(E)=68.355 E(BOND)=290.933 E(ANGL)=422.720 | | E(IMPR)=86.137 E(VDW )=15.188 E(CDIH)=48.088 E(NOE )=14.853 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1634.493 E(kin)=807.274 temperature=1006.787 | | Etotal =827.219 grad(E)=67.664 E(BOND)=284.067 E(ANGL)=365.370 | | E(IMPR)=97.465 E(VDW )=15.065 E(CDIH)=41.255 E(NOE )=23.998 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1673.873 E(kin)=828.590 temperature=1033.371 | | Etotal =845.284 grad(E)=65.954 E(BOND)=277.380 E(ANGL)=401.934 | | E(IMPR)=80.374 E(VDW )=14.593 E(CDIH)=52.487 E(NOE )=18.516 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1649.151 E(kin)=792.762 temperature=988.689 | | Etotal =856.389 grad(E)=70.409 E(BOND)=309.762 E(ANGL)=360.911 | | E(IMPR)=98.312 E(VDW )=14.448 E(CDIH)=49.961 E(NOE )=22.995 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1622.870 E(kin)=778.997 temperature=971.522 | | Etotal =843.873 grad(E)=68.557 E(BOND)=300.977 E(ANGL)=373.945 | | E(IMPR)=89.098 E(VDW )=15.389 E(CDIH)=51.974 E(NOE )=12.491 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1638.858 E(kin)=832.484 temperature=1038.228 | | Etotal =806.374 grad(E)=65.902 E(BOND)=262.845 E(ANGL)=374.735 | | E(IMPR)=93.808 E(VDW )=16.074 E(CDIH)=47.519 E(NOE )=11.393 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1636.820 E(kin)=834.267 temperature=1040.452 | | Etotal =802.554 grad(E)=67.779 E(BOND)=307.484 E(ANGL)=333.285 | | E(IMPR)=81.457 E(VDW )=15.299 E(CDIH)=49.628 E(NOE )=15.401 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1606.546 E(kin)=809.910 temperature=1010.075 | | Etotal =796.636 grad(E)=65.017 E(BOND)=262.625 E(ANGL)=381.709 | | E(IMPR)=84.888 E(VDW )=16.765 E(CDIH)=37.096 E(NOE )=13.553 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1639.824 E(kin)=816.087 temperature=1017.779 | | Etotal =823.737 grad(E)=67.661 E(BOND)=288.334 E(ANGL)=354.985 | | E(IMPR)=98.519 E(VDW )=17.220 E(CDIH)=41.419 E(NOE )=23.260 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1662.008 E(kin)=756.058 temperature=942.913 | | Etotal =905.950 grad(E)=73.816 E(BOND)=335.795 E(ANGL)=404.012 | | E(IMPR)=82.923 E(VDW )=18.194 E(CDIH)=44.225 E(NOE )=20.800 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1631.291 E(kin)=835.402 temperature=1041.867 | | Etotal =795.889 grad(E)=66.900 E(BOND)=279.107 E(ANGL)=355.082 | | E(IMPR)=85.295 E(VDW )=20.989 E(CDIH)=38.870 E(NOE )=16.548 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1635.007 E(kin)=791.493 temperature=987.106 | | Etotal =843.513 grad(E)=68.434 E(BOND)=291.008 E(ANGL)=365.646 | | E(IMPR)=104.655 E(VDW )=19.045 E(CDIH)=37.480 E(NOE )=25.679 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1630.913 E(kin)=827.788 temperature=1032.371 | | Etotal =803.125 grad(E)=67.419 E(BOND)=276.667 E(ANGL)=404.979 | | E(IMPR)=61.891 E(VDW )=18.513 E(CDIH)=29.506 E(NOE )=11.569 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1608.861 E(kin)=713.925 temperature=890.367 | | Etotal =894.936 grad(E)=72.727 E(BOND)=329.621 E(ANGL)=432.957 | | E(IMPR)=71.833 E(VDW )=16.816 E(CDIH)=28.735 E(NOE )=14.973 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1595.131 E(kin)=779.316 temperature=971.920 | | Etotal =815.815 grad(E)=68.840 E(BOND)=284.993 E(ANGL)=388.947 | | E(IMPR)=79.765 E(VDW )=18.532 E(CDIH)=29.585 E(NOE )=13.993 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1625.663 E(kin)=826.588 temperature=1030.875 | | Etotal =799.075 grad(E)=66.682 E(BOND)=265.763 E(ANGL)=378.230 | | E(IMPR)=89.215 E(VDW )=18.880 E(CDIH)=29.198 E(NOE )=17.789 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1646.219 E(kin)=795.055 temperature=991.548 | | Etotal =851.164 grad(E)=70.175 E(BOND)=295.976 E(ANGL)=423.237 | | E(IMPR)=71.995 E(VDW )=20.112 E(CDIH)=31.648 E(NOE )=8.195 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1639.461 E(kin)=802.060 temperature=1000.285 | | Etotal =837.401 grad(E)=68.489 E(BOND)=265.494 E(ANGL)=394.459 | | E(IMPR)=89.576 E(VDW )=21.916 E(CDIH)=43.167 E(NOE )=22.788 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1635.482 E(kin)=790.365 temperature=985.700 | | Etotal =845.116 grad(E)=67.911 E(BOND)=290.709 E(ANGL)=382.404 | | E(IMPR)=84.341 E(VDW )=22.244 E(CDIH)=46.313 E(NOE )=19.107 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1640.789 E(kin)=785.916 temperature=980.151 | | Etotal =854.873 grad(E)=68.684 E(BOND)=305.345 E(ANGL)=386.469 | | E(IMPR)=88.075 E(VDW )=22.351 E(CDIH)=37.264 E(NOE )=15.369 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1625.409 E(kin)=806.210 temperature=1005.461 | | Etotal =819.199 grad(E)=69.193 E(BOND)=269.368 E(ANGL)=393.217 | | E(IMPR)=81.127 E(VDW )=21.711 E(CDIH)=33.398 E(NOE )=20.379 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1619.066 E(kin)=794.841 temperature=991.282 | | Etotal =824.225 grad(E)=66.542 E(BOND)=249.595 E(ANGL)=422.571 | | E(IMPR)=81.912 E(VDW )=22.153 E(CDIH)=33.241 E(NOE )=14.754 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1623.994 E(kin)=794.245 temperature=990.539 | | Etotal =829.749 grad(E)=69.574 E(BOND)=278.844 E(ANGL)=385.030 | | E(IMPR)=96.747 E(VDW )=21.830 E(CDIH)=32.758 E(NOE )=14.540 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1640.001 E(kin)=783.991 temperature=977.750 | | Etotal =856.009 grad(E)=68.192 E(BOND)=291.612 E(ANGL)=364.214 | | E(IMPR)=126.795 E(VDW )=22.414 E(CDIH)=31.943 E(NOE )=19.031 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1637.546 E(kin)=772.755 temperature=963.737 | | Etotal =864.791 grad(E)=70.651 E(BOND)=329.287 E(ANGL)=376.880 | | E(IMPR)=89.853 E(VDW )=22.526 E(CDIH)=34.808 E(NOE )=11.438 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1598.012 E(kin)=819.307 temperature=1021.794 | | Etotal =778.705 grad(E)=66.414 E(BOND)=297.370 E(ANGL)=335.229 | | E(IMPR)=61.137 E(VDW )=22.427 E(CDIH)=43.244 E(NOE )=19.297 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1614.961 E(kin)=821.197 temperature=1024.151 | | Etotal =793.764 grad(E)=67.418 E(BOND)=273.737 E(ANGL)=377.337 | | E(IMPR)=67.163 E(VDW )=21.904 E(CDIH)=35.846 E(NOE )=17.777 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1632.529 E(kin)=795.430 temperature=992.016 | | Etotal =837.099 grad(E)=68.093 E(BOND)=298.353 E(ANGL)=403.443 | | E(IMPR)=60.626 E(VDW )=21.584 E(CDIH)=31.479 E(NOE )=21.613 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1621.517 E(kin)=753.539 temperature=939.772 | | Etotal =867.978 grad(E)=70.011 E(BOND)=310.534 E(ANGL)=406.474 | | E(IMPR)=86.393 E(VDW )=21.806 E(CDIH)=30.040 E(NOE )=12.730 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1635.763 E(kin)=831.462 temperature=1036.953 | | Etotal =804.301 grad(E)=67.973 E(BOND)=290.856 E(ANGL)=371.320 | | E(IMPR)=71.519 E(VDW )=21.453 E(CDIH)=30.954 E(NOE )=18.199 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1629.863 E(kin)=809.700 temperature=1009.813 | | Etotal =820.163 grad(E)=68.945 E(BOND)=295.273 E(ANGL)=387.015 | | E(IMPR)=79.214 E(VDW )=21.174 E(CDIH)=26.593 E(NOE )=10.894 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1644.980 E(kin)=807.601 temperature=1007.195 | | Etotal =837.380 grad(E)=70.833 E(BOND)=298.729 E(ANGL)=369.136 | | E(IMPR)=92.880 E(VDW )=20.926 E(CDIH)=39.008 E(NOE )=16.701 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1625.084 E(kin)=836.006 temperature=1042.621 | | Etotal =789.078 grad(E)=66.901 E(BOND)=254.725 E(ANGL)=379.361 | | E(IMPR)=96.823 E(VDW )=19.827 E(CDIH)=28.297 E(NOE )=10.045 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1605.391 E(kin)=790.318 temperature=985.641 | | Etotal =815.073 grad(E)=69.231 E(BOND)=279.498 E(ANGL)=383.312 | | E(IMPR)=92.395 E(VDW )=18.853 E(CDIH)=28.060 E(NOE )=12.955 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1619.833 E(kin)=773.355 temperature=964.486 | | Etotal =846.477 grad(E)=71.503 E(BOND)=310.729 E(ANGL)=388.963 | | E(IMPR)=74.663 E(VDW )=19.265 E(CDIH)=32.185 E(NOE )=20.673 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1616.707 E(kin)=798.456 temperature=995.790 | | Etotal =818.251 grad(E)=68.466 E(BOND)=297.968 E(ANGL)=375.254 | | E(IMPR)=84.266 E(VDW )=17.935 E(CDIH)=21.091 E(NOE )=21.736 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1605.125 E(kin)=784.847 temperature=978.818 | | Etotal =820.277 grad(E)=68.537 E(BOND)=281.983 E(ANGL)=394.389 | | E(IMPR)=88.663 E(VDW )=17.152 E(CDIH)=25.256 E(NOE )=12.835 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1640.328 E(kin)=795.714 temperature=992.370 | | Etotal =844.614 grad(E)=68.725 E(BOND)=273.351 E(ANGL)=404.239 | | E(IMPR)=101.306 E(VDW )=17.508 E(CDIH)=37.613 E(NOE )=10.597 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1634.875 E(kin)=796.991 temperature=993.963 | | Etotal =837.883 grad(E)=69.839 E(BOND)=326.368 E(ANGL)=364.843 | | E(IMPR)=76.535 E(VDW )=16.908 E(CDIH)=38.197 E(NOE )=15.032 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1657.226 E(kin)=802.591 temperature=1000.947 | | Etotal =854.635 grad(E)=69.409 E(BOND)=268.501 E(ANGL)=417.612 | | E(IMPR)=80.507 E(VDW )=18.071 E(CDIH)=40.517 E(NOE )=29.428 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1634.595 E(kin)=796.991 temperature=993.963 | | Etotal =837.604 grad(E)=67.931 E(BOND)=296.401 E(ANGL)=389.953 | | E(IMPR)=78.193 E(VDW )=16.936 E(CDIH)=43.053 E(NOE )=13.069 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1659.425 E(kin)=766.324 temperature=955.717 | | Etotal =893.101 grad(E)=70.397 E(BOND)=325.055 E(ANGL)=388.352 | | E(IMPR)=96.184 E(VDW )=17.169 E(CDIH)=48.264 E(NOE )=18.077 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1629.607 E(kin)=787.737 temperature=982.422 | | Etotal =841.870 grad(E)=71.888 E(BOND)=325.722 E(ANGL)=383.314 | | E(IMPR)=65.837 E(VDW )=17.108 E(CDIH)=32.667 E(NOE )=17.223 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1615.584 E(kin)=782.583 temperature=975.994 | | Etotal =833.002 grad(E)=66.871 E(BOND)=257.257 E(ANGL)=421.982 | | E(IMPR)=90.971 E(VDW )=17.953 E(CDIH)=30.093 E(NOE )=14.745 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1635.610 E(kin)=807.575 temperature=1007.162 | | Etotal =828.035 grad(E)=67.660 E(BOND)=297.230 E(ANGL)=389.049 | | E(IMPR)=82.997 E(VDW )=18.489 E(CDIH)=32.422 E(NOE )=7.848 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1626.902 E(kin)=844.956 temperature=1053.782 | | Etotal =781.946 grad(E)=65.628 E(BOND)=285.720 E(ANGL)=363.843 | | E(IMPR)=67.536 E(VDW )=18.067 E(CDIH)=31.558 E(NOE )=15.223 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1635.157 E(kin)=791.826 temperature=987.521 | | Etotal =843.332 grad(E)=68.646 E(BOND)=291.725 E(ANGL)=410.937 | | E(IMPR)=81.056 E(VDW )=17.252 E(CDIH)=23.650 E(NOE )=18.712 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1627.280 E(kin)=807.489 temperature=1007.055 | | Etotal =819.791 grad(E)=68.709 E(BOND)=298.025 E(ANGL)=390.881 | | E(IMPR)=76.415 E(VDW )=16.579 E(CDIH)=30.635 E(NOE )=7.257 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1623.786 E(kin)=747.337 temperature=932.038 | | Etotal =876.448 grad(E)=71.201 E(BOND)=308.234 E(ANGL)=435.571 | | E(IMPR)=68.100 E(VDW )=15.624 E(CDIH)=29.904 E(NOE )=19.015 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1617.942 E(kin)=847.495 temperature=1056.949 | | Etotal =770.448 grad(E)=66.884 E(BOND)=264.518 E(ANGL)=353.455 | | E(IMPR)=74.297 E(VDW )=17.027 E(CDIH)=37.835 E(NOE )=23.317 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1630.304 E(kin)=808.505 temperature=1008.323 | | Etotal =821.799 grad(E)=67.551 E(BOND)=294.715 E(ANGL)=367.975 | | E(IMPR)=74.120 E(VDW )=17.530 E(CDIH)=47.016 E(NOE )=20.443 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1656.333 E(kin)=741.432 temperature=924.673 | | Etotal =914.901 grad(E)=72.797 E(BOND)=296.325 E(ANGL)=463.890 | | E(IMPR)=79.274 E(VDW )=17.095 E(CDIH)=42.026 E(NOE )=16.292 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1631.027 E(kin)=740.051 temperature=922.951 | | Etotal =890.976 grad(E)=73.416 E(BOND)=320.351 E(ANGL)=391.406 | | E(IMPR)=82.268 E(VDW )=18.543 E(CDIH)=43.388 E(NOE )=35.020 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1667.803 E(kin)=821.392 temperature=1024.395 | | Etotal =846.410 grad(E)=70.098 E(BOND)=304.962 E(ANGL)=371.803 | | E(IMPR)=77.571 E(VDW )=18.835 E(CDIH)=44.826 E(NOE )=28.414 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1666.222 E(kin)=815.038 temperature=1016.470 | | Etotal =851.184 grad(E)=69.648 E(BOND)=285.379 E(ANGL)=418.965 | | E(IMPR)=74.608 E(VDW )=18.298 E(CDIH)=42.018 E(NOE )=11.916 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1641.782 E(kin)=766.667 temperature=956.145 | | Etotal =875.114 grad(E)=70.904 E(BOND)=288.635 E(ANGL)=425.688 | | E(IMPR)=82.259 E(VDW )=17.549 E(CDIH)=37.999 E(NOE )=22.984 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1659.857 E(kin)=789.031 temperature=984.035 | | Etotal =870.826 grad(E)=71.404 E(BOND)=321.001 E(ANGL)=385.818 | | E(IMPR)=69.022 E(VDW )=17.430 E(CDIH)=39.515 E(NOE )=38.041 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1622.539 E(kin)=795.889 temperature=992.589 | | Etotal =826.650 grad(E)=69.722 E(BOND)=292.667 E(ANGL)=367.163 | | E(IMPR)=88.702 E(VDW )=17.733 E(CDIH)=32.981 E(NOE )=27.405 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1626.969 E(kin)=793.482 temperature=989.587 | | Etotal =833.487 grad(E)=71.436 E(BOND)=273.743 E(ANGL)=413.847 | | E(IMPR)=74.685 E(VDW )=16.642 E(CDIH)=36.761 E(NOE )=17.809 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1637.999 E(kin)=864.485 temperature=1078.138 | | Etotal =773.514 grad(E)=64.084 E(BOND)=280.135 E(ANGL)=342.360 | | E(IMPR)=91.781 E(VDW )=17.990 E(CDIH)=25.300 E(NOE )=15.948 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1624.785 E(kin)=758.665 temperature=946.165 | | Etotal =866.119 grad(E)=70.848 E(BOND)=277.053 E(ANGL)=444.985 | | E(IMPR)=81.737 E(VDW )=16.282 E(CDIH)=26.850 E(NOE )=19.211 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1642.791 E(kin)=784.675 temperature=978.603 | | Etotal =858.116 grad(E)=69.153 E(BOND)=309.439 E(ANGL)=381.608 | | E(IMPR)=95.034 E(VDW )=16.546 E(CDIH)=34.238 E(NOE )=21.250 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1629.746 E(kin)=786.523 temperature=980.908 | | Etotal =843.223 grad(E)=66.759 E(BOND)=289.445 E(ANGL)=377.347 | | E(IMPR)=96.585 E(VDW )=17.537 E(CDIH)=41.296 E(NOE )=21.013 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1654.868 E(kin)=793.410 temperature=989.497 | | Etotal =861.457 grad(E)=71.005 E(BOND)=314.270 E(ANGL)=404.679 | | E(IMPR)=77.247 E(VDW )=18.594 E(CDIH)=27.638 E(NOE )=19.030 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1629.457 E(kin)=800.591 temperature=998.453 | | Etotal =828.865 grad(E)=69.242 E(BOND)=325.872 E(ANGL)=369.079 | | E(IMPR)=68.044 E(VDW )=18.028 E(CDIH)=27.688 E(NOE )=20.154 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1633.828 E(kin)=842.826 temperature=1051.126 | | Etotal =791.002 grad(E)=65.939 E(BOND)=250.317 E(ANGL)=395.128 | | E(IMPR)=79.980 E(VDW )=15.387 E(CDIH)=25.115 E(NOE )=25.074 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1653.152 E(kin)=789.954 temperature=985.187 | | Etotal =863.198 grad(E)=69.671 E(BOND)=290.733 E(ANGL)=423.510 | | E(IMPR)=89.423 E(VDW )=15.660 E(CDIH)=29.920 E(NOE )=13.953 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1626.004 E(kin)=781.195 temperature=974.263 | | Etotal =844.809 grad(E)=69.341 E(BOND)=285.561 E(ANGL)=413.361 | | E(IMPR)=91.870 E(VDW )=16.136 E(CDIH)=23.462 E(NOE )=14.418 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1621.113 E(kin)=836.349 temperature=1043.049 | | Etotal =784.764 grad(E)=66.610 E(BOND)=266.865 E(ANGL)=365.193 | | E(IMPR)=83.732 E(VDW )=14.586 E(CDIH)=33.362 E(NOE )=21.025 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1636.472 E(kin)=781.668 temperature=974.853 | | Etotal =854.804 grad(E)=73.147 E(BOND)=338.155 E(ANGL)=386.158 | | E(IMPR)=66.351 E(VDW )=14.662 E(CDIH)=32.992 E(NOE )=16.485 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1626.456 E(kin)=790.895 temperature=986.361 | | Etotal =835.561 grad(E)=72.542 E(BOND)=306.863 E(ANGL)=386.610 | | E(IMPR)=84.639 E(VDW )=14.833 E(CDIH)=28.569 E(NOE )=14.048 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1616.683 E(kin)=802.098 temperature=1000.332 | | Etotal =814.585 grad(E)=69.809 E(BOND)=297.047 E(ANGL)=380.219 | | E(IMPR)=75.919 E(VDW )=14.742 E(CDIH)=29.110 E(NOE )=17.548 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1620.881 E(kin)=793.091 temperature=989.099 | | Etotal =827.790 grad(E)=69.581 E(BOND)=306.545 E(ANGL)=364.296 | | E(IMPR)=95.949 E(VDW )=16.016 E(CDIH)=24.485 E(NOE )=20.498 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1615.576 E(kin)=766.304 temperature=955.692 | | Etotal =849.272 grad(E)=70.464 E(BOND)=311.164 E(ANGL)=388.876 | | E(IMPR)=90.084 E(VDW )=16.787 E(CDIH)=27.730 E(NOE )=14.631 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1625.504 E(kin)=782.392 temperature=975.756 | | Etotal =843.113 grad(E)=71.811 E(BOND)=308.665 E(ANGL)=396.284 | | E(IMPR)=67.129 E(VDW )=17.155 E(CDIH)=25.282 E(NOE )=28.599 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1640.518 E(kin)=810.231 temperature=1010.476 | | Etotal =830.286 grad(E)=70.981 E(BOND)=302.647 E(ANGL)=364.674 | | E(IMPR)=89.077 E(VDW )=17.621 E(CDIH)=23.536 E(NOE )=32.732 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1664.922 E(kin)=799.037 temperature=996.515 | | Etotal =865.885 grad(E)=72.281 E(BOND)=312.666 E(ANGL)=401.777 | | E(IMPR)=81.904 E(VDW )=18.296 E(CDIH)=27.742 E(NOE )=23.500 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1635.144 E(kin)=811.447 temperature=1011.992 | | Etotal =823.697 grad(E)=70.958 E(BOND)=322.874 E(ANGL)=388.758 | | E(IMPR)=56.489 E(VDW )=19.801 E(CDIH)=22.157 E(NOE )=13.617 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1630.136 E(kin)=817.395 temperature=1019.410 | | Etotal =812.741 grad(E)=68.962 E(BOND)=320.509 E(ANGL)=346.503 | | E(IMPR)=81.738 E(VDW )=21.895 E(CDIH)=28.840 E(NOE )=13.255 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1625.809 E(kin)=834.522 temperature=1040.770 | | Etotal =791.286 grad(E)=68.484 E(BOND)=295.137 E(ANGL)=364.463 | | E(IMPR)=68.901 E(VDW )=22.954 E(CDIH)=26.770 E(NOE )=13.060 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1633.624 E(kin)=811.856 temperature=1012.502 | | Etotal =821.768 grad(E)=68.471 E(BOND)=276.978 E(ANGL)=381.576 | | E(IMPR)=95.457 E(VDW )=24.251 E(CDIH)=23.754 E(NOE )=19.752 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1653.855 E(kin)=818.725 temperature=1021.069 | | Etotal =835.129 grad(E)=72.558 E(BOND)=293.131 E(ANGL)=369.738 | | E(IMPR)=97.908 E(VDW )=22.593 E(CDIH)=29.853 E(NOE )=21.906 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1623.569 E(kin)=858.261 temperature=1070.375 | | Etotal =765.308 grad(E)=68.775 E(BOND)=292.769 E(ANGL)=311.279 | | E(IMPR)=91.647 E(VDW )=22.420 E(CDIH)=34.680 E(NOE )=12.513 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1649.648 E(kin)=812.383 temperature=1013.159 | | Etotal =837.265 grad(E)=74.633 E(BOND)=324.315 E(ANGL)=365.849 | | E(IMPR)=78.486 E(VDW )=20.685 E(CDIH)=28.408 E(NOE )=19.521 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1626.150 E(kin)=816.871 temperature=1018.757 | | Etotal =809.279 grad(E)=70.780 E(BOND)=301.866 E(ANGL)=342.192 | | E(IMPR)=86.027 E(VDW )=19.416 E(CDIH)=31.350 E(NOE )=28.427 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1653.912 E(kin)=765.592 temperature=954.804 | | Etotal =888.320 grad(E)=74.392 E(BOND)=345.239 E(ANGL)=365.645 | | E(IMPR)=93.611 E(VDW )=18.123 E(CDIH)=35.647 E(NOE )=30.055 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1647.656 E(kin)=826.945 temperature=1031.320 | | Etotal =820.711 grad(E)=74.348 E(BOND)=314.711 E(ANGL)=348.933 | | E(IMPR)=87.865 E(VDW )=18.161 E(CDIH)=35.744 E(NOE )=15.296 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1639.435 E(kin)=784.240 temperature=978.060 | | Etotal =855.195 grad(E)=75.045 E(BOND)=310.716 E(ANGL)=393.368 | | E(IMPR)=77.443 E(VDW )=17.789 E(CDIH)=37.083 E(NOE )=18.797 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1626.140 E(kin)=864.809 temperature=1078.542 | | Etotal =761.332 grad(E)=70.250 E(BOND)=304.305 E(ANGL)=328.871 | | E(IMPR)=57.272 E(VDW )=18.586 E(CDIH)=34.754 E(NOE )=17.545 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1632.375 E(kin)=781.557 temperature=974.714 | | Etotal =850.818 grad(E)=74.687 E(BOND)=359.310 E(ANGL)=346.795 | | E(IMPR)=77.086 E(VDW )=18.200 E(CDIH)=35.135 E(NOE )=14.292 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1639.759 E(kin)=818.598 temperature=1020.911 | | Etotal =821.160 grad(E)=71.549 E(BOND)=329.891 E(ANGL)=344.251 | | E(IMPR)=69.737 E(VDW )=17.236 E(CDIH)=40.648 E(NOE )=19.397 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1643.133 E(kin)=786.989 temperature=981.489 | | Etotal =856.145 grad(E)=71.222 E(BOND)=325.282 E(ANGL)=377.630 | | E(IMPR)=74.348 E(VDW )=15.627 E(CDIH)=43.540 E(NOE )=19.717 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1612.181 E(kin)=760.578 temperature=948.550 | | Etotal =851.604 grad(E)=73.407 E(BOND)=332.591 E(ANGL)=398.852 | | E(IMPR)=57.879 E(VDW )=13.922 E(CDIH)=39.188 E(NOE )=9.172 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1647.473 E(kin)=826.484 temperature=1030.745 | | Etotal =820.988 grad(E)=71.628 E(BOND)=316.174 E(ANGL)=342.648 | | E(IMPR)=85.629 E(VDW )=14.799 E(CDIH)=41.917 E(NOE )=19.821 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1645.415 E(kin)=823.273 temperature=1026.740 | | Etotal =822.143 grad(E)=69.895 E(BOND)=291.075 E(ANGL)=369.755 | | E(IMPR)=81.169 E(VDW )=15.254 E(CDIH)=40.460 E(NOE )=24.430 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1641.517 E(kin)=790.019 temperature=985.267 | | Etotal =851.498 grad(E)=70.285 E(BOND)=316.668 E(ANGL)=380.815 | | E(IMPR)=78.500 E(VDW )=15.100 E(CDIH)=37.949 E(NOE )=22.465 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1646.393 E(kin)=782.409 temperature=975.777 | | Etotal =863.984 grad(E)=71.459 E(BOND)=302.634 E(ANGL)=400.543 | | E(IMPR)=93.013 E(VDW )=14.974 E(CDIH)=30.032 E(NOE )=22.788 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1633.215 E(kin)=822.438 temperature=1025.699 | | Etotal =810.777 grad(E)=69.251 E(BOND)=287.016 E(ANGL)=369.021 | | E(IMPR)=92.938 E(VDW )=14.251 E(CDIH)=34.678 E(NOE )=12.874 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1606.655 E(kin)=784.954 temperature=978.952 | | Etotal =821.701 grad(E)=71.002 E(BOND)=294.898 E(ANGL)=393.391 | | E(IMPR)=75.587 E(VDW )=13.783 E(CDIH)=27.467 E(NOE )=16.574 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1609.112 E(kin)=773.578 temperature=964.763 | | Etotal =835.534 grad(E)=73.011 E(BOND)=321.094 E(ANGL)=363.645 | | E(IMPR)=84.469 E(VDW )=15.061 E(CDIH)=28.016 E(NOE )=23.250 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1616.530 E(kin)=832.308 temperature=1038.008 | | Etotal =784.222 grad(E)=67.065 E(BOND)=273.493 E(ANGL)=368.298 | | E(IMPR)=75.172 E(VDW )=15.628 E(CDIH)=37.262 E(NOE )=14.369 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1624.410 E(kin)=800.800 temperature=998.713 | | Etotal =823.611 grad(E)=71.815 E(BOND)=310.039 E(ANGL)=373.299 | | E(IMPR)=74.596 E(VDW )=19.013 E(CDIH)=27.505 E(NOE )=19.159 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1632.524 E(kin)=807.672 temperature=1007.284 | | Etotal =824.852 grad(E)=71.134 E(BOND)=333.284 E(ANGL)=361.336 | | E(IMPR)=58.622 E(VDW )=20.406 E(CDIH)=27.361 E(NOE )=23.842 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1621.062 E(kin)=778.403 temperature=970.781 | | Etotal =842.659 grad(E)=71.648 E(BOND)=316.466 E(ANGL)=369.011 | | E(IMPR)=86.945 E(VDW )=19.815 E(CDIH)=28.079 E(NOE )=22.343 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1648.687 E(kin)=780.150 temperature=972.960 | | Etotal =868.537 grad(E)=72.405 E(BOND)=316.505 E(ANGL)=387.652 | | E(IMPR)=97.155 E(VDW )=19.408 E(CDIH)=27.140 E(NOE )=20.676 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1624.346 E(kin)=841.757 temperature=1049.793 | | Etotal =782.588 grad(E)=67.036 E(BOND)=251.644 E(ANGL)=401.637 | | E(IMPR)=71.253 E(VDW )=20.683 E(CDIH)=22.164 E(NOE )=15.208 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1627.314 E(kin)=855.553 temperature=1066.999 | | Etotal =771.760 grad(E)=66.381 E(BOND)=280.785 E(ANGL)=350.095 | | E(IMPR)=75.481 E(VDW )=21.480 E(CDIH)=31.464 E(NOE )=12.456 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1631.376 E(kin)=806.159 temperature=1005.397 | | Etotal =825.217 grad(E)=68.995 E(BOND)=298.353 E(ANGL)=391.213 | | E(IMPR)=66.728 E(VDW )=20.808 E(CDIH)=30.826 E(NOE )=17.289 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1624.062 E(kin)=853.001 temperature=1063.815 | | Etotal =771.062 grad(E)=67.935 E(BOND)=301.164 E(ANGL)=311.660 | | E(IMPR)=91.422 E(VDW )=19.772 E(CDIH)=25.656 E(NOE )=21.389 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1612.759 E(kin)=823.257 temperature=1026.721 | | Etotal =789.501 grad(E)=66.238 E(BOND)=289.128 E(ANGL)=373.082 | | E(IMPR)=72.029 E(VDW )=20.098 E(CDIH)=21.516 E(NOE )=13.648 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1613.182 E(kin)=836.581 temperature=1043.338 | | Etotal =776.600 grad(E)=67.180 E(BOND)=261.865 E(ANGL)=362.615 | | E(IMPR)=85.859 E(VDW )=20.131 E(CDIH)=32.466 E(NOE )=13.665 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1605.381 E(kin)=829.785 temperature=1034.862 | | Etotal =775.596 grad(E)=65.623 E(BOND)=256.414 E(ANGL)=367.564 | | E(IMPR)=66.952 E(VDW )=18.343 E(CDIH)=43.667 E(NOE )=22.655 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1629.105 E(kin)=792.061 temperature=987.814 | | Etotal =837.044 grad(E)=72.146 E(BOND)=296.639 E(ANGL)=386.341 | | E(IMPR)=88.603 E(VDW )=18.130 E(CDIH)=31.333 E(NOE )=15.998 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1628.447 E(kin)=776.471 temperature=968.372 | | Etotal =851.976 grad(E)=70.890 E(BOND)=294.401 E(ANGL)=409.750 | | E(IMPR)=89.026 E(VDW )=17.163 E(CDIH)=33.937 E(NOE )=7.697 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1592.924 E(kin)=808.284 temperature=1008.048 | | Etotal =784.639 grad(E)=68.764 E(BOND)=288.850 E(ANGL)=333.098 | | E(IMPR)=87.469 E(VDW )=13.730 E(CDIH)=41.430 E(NOE )=20.062 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1621.620 E(kin)=803.706 temperature=1002.337 | | Etotal =817.914 grad(E)=69.277 E(BOND)=285.641 E(ANGL)=387.283 | | E(IMPR)=80.201 E(VDW )=15.328 E(CDIH)=38.766 E(NOE )=10.695 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1595.313 E(kin)=795.186 temperature=991.712 | | Etotal =800.127 grad(E)=68.946 E(BOND)=285.202 E(ANGL)=364.571 | | E(IMPR)=87.686 E(VDW )=17.238 E(CDIH)=37.074 E(NOE )=8.357 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1629.529 E(kin)=819.169 temperature=1021.623 | | Etotal =810.360 grad(E)=67.590 E(BOND)=273.311 E(ANGL)=408.621 | | E(IMPR)=68.593 E(VDW )=18.445 E(CDIH)=34.573 E(NOE )=6.817 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1624.718 E(kin)=787.696 temperature=982.370 | | Etotal =837.022 grad(E)=67.615 E(BOND)=279.898 E(ANGL)=405.032 | | E(IMPR)=88.326 E(VDW )=17.233 E(CDIH)=34.598 E(NOE )=11.936 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1619.370 E(kin)=809.398 temperature=1009.437 | | Etotal =809.971 grad(E)=67.552 E(BOND)=287.934 E(ANGL)=352.143 | | E(IMPR)=94.351 E(VDW )=16.592 E(CDIH)=39.516 E(NOE )=19.436 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1603.536 E(kin)=830.500 temperature=1035.754 | | Etotal =773.036 grad(E)=63.757 E(BOND)=267.956 E(ANGL)=359.373 | | E(IMPR)=90.382 E(VDW )=14.150 E(CDIH)=26.090 E(NOE )=15.084 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1616.117 E(kin)=838.591 temperature=1045.845 | | Etotal =777.526 grad(E)=68.294 E(BOND)=283.737 E(ANGL)=362.302 | | E(IMPR)=65.820 E(VDW )=12.155 E(CDIH)=26.127 E(NOE )=27.385 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1594.284 E(kin)=797.785 temperature=994.953 | | Etotal =796.499 grad(E)=69.180 E(BOND)=299.672 E(ANGL)=359.431 | | E(IMPR)=76.176 E(VDW )=12.388 E(CDIH)=26.643 E(NOE )=22.188 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1603.242 E(kin)=804.957 temperature=1003.898 | | Etotal =798.285 grad(E)=69.378 E(BOND)=298.489 E(ANGL)=372.387 | | E(IMPR)=74.973 E(VDW )=12.216 E(CDIH)=22.978 E(NOE )=17.242 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1627.559 E(kin)=810.731 temperature=1011.099 | | Etotal =816.828 grad(E)=69.837 E(BOND)=267.964 E(ANGL)=411.630 | | E(IMPR)=79.040 E(VDW )=12.910 E(CDIH)=21.499 E(NOE )=23.784 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1616.714 E(kin)=815.929 temperature=1017.582 | | Etotal =800.785 grad(E)=71.819 E(BOND)=316.156 E(ANGL)=360.255 | | E(IMPR)=57.949 E(VDW )=13.266 E(CDIH)=30.594 E(NOE )=22.566 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2934.554 E(kin)=797.784 temperature=994.952 | | Etotal =2136.771 grad(E)=164.443 E(BOND)=264.583 E(ANGL)=1037.843 | | E(IMPR)=761.705 E(VDW )=15.091 E(CDIH)=35.154 E(NOE )=22.395 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1871.381 E(kin)=825.495 temperature=1029.512 | | Etotal =1045.886 grad(E)=116.018 E(BOND)=314.127 E(ANGL)=450.347 | | E(IMPR)=207.201 E(VDW )=16.596 E(CDIH)=33.796 E(NOE )=23.820 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1801.333 E(kin)=835.547 temperature=1042.048 | | Etotal =965.786 grad(E)=102.927 E(BOND)=289.299 E(ANGL)=438.267 | | E(IMPR)=155.925 E(VDW )=18.249 E(CDIH)=37.400 E(NOE )=26.645 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1738.691 E(kin)=812.731 temperature=1013.593 | | Etotal =925.961 grad(E)=104.910 E(BOND)=248.884 E(ANGL)=431.833 | | E(IMPR)=176.515 E(VDW )=16.123 E(CDIH)=29.187 E(NOE )=23.418 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1728.176 E(kin)=837.691 temperature=1044.722 | | Etotal =890.485 grad(E)=98.743 E(BOND)=256.206 E(ANGL)=444.477 | | E(IMPR)=124.824 E(VDW )=14.679 E(CDIH)=26.792 E(NOE )=23.507 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1707.725 E(kin)=831.537 temperature=1037.047 | | Etotal =876.188 grad(E)=100.631 E(BOND)=258.378 E(ANGL)=399.865 | | E(IMPR)=151.395 E(VDW )=14.915 E(CDIH)=29.186 E(NOE )=22.450 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1719.445 E(kin)=781.578 temperature=974.741 | | Etotal =937.867 grad(E)=109.003 E(BOND)=281.638 E(ANGL)=461.398 | | E(IMPR)=134.846 E(VDW )=15.391 E(CDIH)=28.920 E(NOE )=15.674 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1730.238 E(kin)=782.437 temperature=975.812 | | Etotal =947.801 grad(E)=103.010 E(BOND)=303.488 E(ANGL)=425.498 | | E(IMPR)=143.337 E(VDW )=14.620 E(CDIH)=42.461 E(NOE )=18.398 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1725.256 E(kin)=809.884 temperature=1010.042 | | Etotal =915.372 grad(E)=103.560 E(BOND)=257.898 E(ANGL)=437.769 | | E(IMPR)=150.732 E(VDW )=16.903 E(CDIH)=35.054 E(NOE )=17.016 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1731.309 E(kin)=790.357 temperature=985.689 | | Etotal =940.952 grad(E)=106.154 E(BOND)=315.756 E(ANGL)=393.205 | | E(IMPR)=149.314 E(VDW )=18.527 E(CDIH)=34.537 E(NOE )=29.613 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1717.310 E(kin)=757.017 temperature=944.110 | | Etotal =960.293 grad(E)=106.355 E(BOND)=322.065 E(ANGL)=417.838 | | E(IMPR)=134.844 E(VDW )=17.481 E(CDIH)=33.043 E(NOE )=35.022 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1780.134 E(kin)=786.270 temperature=980.593 | | Etotal =993.864 grad(E)=114.953 E(BOND)=306.747 E(ANGL)=453.290 | | E(IMPR)=162.089 E(VDW )=18.056 E(CDIH)=32.338 E(NOE )=21.343 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1726.055 E(kin)=797.115 temperature=994.118 | | Etotal =928.940 grad(E)=110.384 E(BOND)=284.934 E(ANGL)=419.991 | | E(IMPR)=155.626 E(VDW )=17.555 E(CDIH)=28.199 E(NOE )=22.634 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1708.399 E(kin)=775.887 temperature=967.643 | | Etotal =932.512 grad(E)=105.461 E(BOND)=325.404 E(ANGL)=419.835 | | E(IMPR)=115.933 E(VDW )=18.374 E(CDIH)=29.751 E(NOE )=23.214 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1709.770 E(kin)=805.944 temperature=1005.129 | | Etotal =903.826 grad(E)=102.948 E(BOND)=276.568 E(ANGL)=417.480 | | E(IMPR)=137.451 E(VDW )=18.149 E(CDIH)=32.409 E(NOE )=21.769 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1707.710 E(kin)=847.200 temperature=1056.580 | | Etotal =860.510 grad(E)=94.367 E(BOND)=295.067 E(ANGL)=371.011 | | E(IMPR)=119.612 E(VDW )=18.737 E(CDIH)=33.308 E(NOE )=22.776 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1703.903 E(kin)=784.090 temperature=977.874 | | Etotal =919.813 grad(E)=96.658 E(BOND)=317.335 E(ANGL)=395.518 | | E(IMPR)=140.162 E(VDW )=18.611 E(CDIH)=28.484 E(NOE )=19.703 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1732.290 E(kin)=808.129 temperature=1007.853 | | Etotal =924.161 grad(E)=104.612 E(BOND)=282.464 E(ANGL)=448.633 | | E(IMPR)=126.028 E(VDW )=18.923 E(CDIH)=29.834 E(NOE )=18.280 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1701.942 E(kin)=865.684 temperature=1079.634 | | Etotal =836.258 grad(E)=100.508 E(BOND)=267.030 E(ANGL)=386.603 | | E(IMPR)=121.528 E(VDW )=16.482 E(CDIH)=24.423 E(NOE )=20.192 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1696.469 E(kin)=789.227 temperature=984.280 | | Etotal =907.243 grad(E)=99.039 E(BOND)=302.924 E(ANGL)=434.218 | | E(IMPR)=106.348 E(VDW )=14.909 E(CDIH)=25.533 E(NOE )=23.310 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1700.815 E(kin)=813.544 temperature=1014.607 | | Etotal =887.271 grad(E)=104.202 E(BOND)=298.274 E(ANGL)=397.410 | | E(IMPR)=126.388 E(VDW )=15.232 E(CDIH)=30.697 E(NOE )=19.270 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1700.545 E(kin)=736.902 temperature=919.024 | | Etotal =963.643 grad(E)=105.887 E(BOND)=281.078 E(ANGL)=471.406 | | E(IMPR)=144.780 E(VDW )=14.580 E(CDIH)=30.476 E(NOE )=21.323 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1701.954 E(kin)=808.339 temperature=1008.115 | | Etotal =893.616 grad(E)=99.551 E(BOND)=306.173 E(ANGL)=398.774 | | E(IMPR)=118.214 E(VDW )=14.125 E(CDIH)=35.197 E(NOE )=21.132 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1725.511 E(kin)=819.107 temperature=1021.545 | | Etotal =906.404 grad(E)=104.740 E(BOND)=267.044 E(ANGL)=435.813 | | E(IMPR)=126.135 E(VDW )=15.074 E(CDIH)=38.544 E(NOE )=23.794 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1725.188 E(kin)=793.873 temperature=990.074 | | Etotal =931.315 grad(E)=103.426 E(BOND)=312.797 E(ANGL)=426.305 | | E(IMPR)=105.392 E(VDW )=16.205 E(CDIH)=37.666 E(NOE )=32.950 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1708.400 E(kin)=757.127 temperature=944.247 | | Etotal =951.274 grad(E)=105.523 E(BOND)=345.566 E(ANGL)=427.953 | | E(IMPR)=108.318 E(VDW )=15.711 E(CDIH)=27.756 E(NOE )=25.970 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1696.516 E(kin)=817.044 temperature=1018.972 | | Etotal =879.473 grad(E)=100.233 E(BOND)=277.435 E(ANGL)=415.908 | | E(IMPR)=117.180 E(VDW )=13.886 E(CDIH)=26.162 E(NOE )=28.901 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1711.467 E(kin)=837.853 temperature=1044.924 | | Etotal =873.614 grad(E)=102.084 E(BOND)=275.483 E(ANGL)=392.477 | | E(IMPR)=136.828 E(VDW )=16.287 E(CDIH)=25.700 E(NOE )=26.840 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1714.879 E(kin)=851.298 temperature=1061.692 | | Etotal =863.581 grad(E)=100.324 E(BOND)=300.377 E(ANGL)=404.582 | | E(IMPR)=88.225 E(VDW )=18.276 E(CDIH)=28.115 E(NOE )=24.006 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1714.888 E(kin)=759.051 temperature=946.647 | | Etotal =955.836 grad(E)=106.113 E(BOND)=324.551 E(ANGL)=417.925 | | E(IMPR)=132.093 E(VDW )=22.457 E(CDIH)=37.873 E(NOE )=20.937 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1728.029 E(kin)=813.124 temperature=1014.083 | | Etotal =914.905 grad(E)=102.932 E(BOND)=289.555 E(ANGL)=431.418 | | E(IMPR)=112.504 E(VDW )=25.510 E(CDIH)=38.153 E(NOE )=17.765 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1728.945 E(kin)=808.308 temperature=1008.077 | | Etotal =920.637 grad(E)=102.237 E(BOND)=321.000 E(ANGL)=408.476 | | E(IMPR)=114.255 E(VDW )=28.820 E(CDIH)=28.270 E(NOE )=19.816 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1738.739 E(kin)=804.442 temperature=1003.255 | | Etotal =934.298 grad(E)=106.190 E(BOND)=339.429 E(ANGL)=391.725 | | E(IMPR)=120.348 E(VDW )=28.118 E(CDIH)=31.837 E(NOE )=22.841 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1760.362 E(kin)=751.143 temperature=936.784 | | Etotal =1009.218 grad(E)=109.770 E(BOND)=364.631 E(ANGL)=441.250 | | E(IMPR)=122.286 E(VDW )=27.129 E(CDIH)=33.565 E(NOE )=20.358 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1744.178 E(kin)=795.774 temperature=992.445 | | Etotal =948.405 grad(E)=103.848 E(BOND)=283.509 E(ANGL)=444.160 | | E(IMPR)=135.877 E(VDW )=26.389 E(CDIH)=33.455 E(NOE )=25.014 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1726.873 E(kin)=786.510 temperature=980.892 | | Etotal =940.363 grad(E)=104.538 E(BOND)=302.560 E(ANGL)=465.071 | | E(IMPR)=113.166 E(VDW )=25.286 E(CDIH)=26.527 E(NOE )=7.753 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1711.245 E(kin)=821.590 temperature=1024.642 | | Etotal =889.655 grad(E)=105.520 E(BOND)=258.098 E(ANGL)=438.154 | | E(IMPR)=127.190 E(VDW )=23.396 E(CDIH)=30.693 E(NOE )=12.125 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1711.218 E(kin)=810.692 temperature=1011.050 | | Etotal =900.526 grad(E)=101.015 E(BOND)=298.476 E(ANGL)=440.736 | | E(IMPR)=94.549 E(VDW )=23.360 E(CDIH)=26.215 E(NOE )=17.191 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1707.633 E(kin)=824.966 temperature=1028.852 | | Etotal =882.667 grad(E)=103.467 E(BOND)=317.783 E(ANGL)=395.981 | | E(IMPR)=102.319 E(VDW )=21.332 E(CDIH)=25.340 E(NOE )=19.913 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1707.939 E(kin)=817.465 temperature=1019.497 | | Etotal =890.474 grad(E)=100.674 E(BOND)=262.217 E(ANGL)=470.872 | | E(IMPR)=89.480 E(VDW )=21.809 E(CDIH)=29.432 E(NOE )=16.664 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1704.167 E(kin)=831.405 temperature=1036.882 | | Etotal =872.762 grad(E)=99.993 E(BOND)=267.612 E(ANGL)=409.676 | | E(IMPR)=123.369 E(VDW )=20.938 E(CDIH)=27.842 E(NOE )=23.325 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1704.439 E(kin)=749.646 temperature=934.918 | | Etotal =954.792 grad(E)=104.577 E(BOND)=331.165 E(ANGL)=460.234 | | E(IMPR)=103.367 E(VDW )=20.710 E(CDIH)=21.640 E(NOE )=17.676 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1742.799 E(kin)=840.235 temperature=1047.895 | | Etotal =902.564 grad(E)=102.301 E(BOND)=313.798 E(ANGL)=415.465 | | E(IMPR)=101.579 E(VDW )=21.903 E(CDIH)=30.502 E(NOE )=19.317 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1736.271 E(kin)=817.901 temperature=1020.040 | | Etotal =918.370 grad(E)=102.451 E(BOND)=296.762 E(ANGL)=412.048 | | E(IMPR)=115.355 E(VDW )=21.211 E(CDIH)=34.319 E(NOE )=38.676 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1740.583 E(kin)=800.417 temperature=998.236 | | Etotal =940.165 grad(E)=106.412 E(BOND)=348.634 E(ANGL)=412.033 | | E(IMPR)=111.970 E(VDW )=20.498 E(CDIH)=29.132 E(NOE )=17.898 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1692.311 E(kin)=829.578 temperature=1034.604 | | Etotal =862.733 grad(E)=101.278 E(BOND)=276.698 E(ANGL)=406.472 | | E(IMPR)=113.903 E(VDW )=19.875 E(CDIH)=29.165 E(NOE )=16.621 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1714.246 E(kin)=849.529 temperature=1059.486 | | Etotal =864.717 grad(E)=100.651 E(BOND)=291.484 E(ANGL)=404.593 | | E(IMPR)=91.940 E(VDW )=19.342 E(CDIH)=32.006 E(NOE )=25.353 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1709.297 E(kin)=790.807 temperature=986.251 | | Etotal =918.489 grad(E)=100.808 E(BOND)=321.101 E(ANGL)=418.007 | | E(IMPR)=108.947 E(VDW )=18.011 E(CDIH)=35.144 E(NOE )=17.280 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1740.220 E(kin)=803.732 temperature=1002.370 | | Etotal =936.488 grad(E)=102.307 E(BOND)=318.288 E(ANGL)=403.211 | | E(IMPR)=130.959 E(VDW )=19.005 E(CDIH)=37.128 E(NOE )=27.897 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1746.455 E(kin)=729.199 temperature=909.417 | | Etotal =1017.256 grad(E)=108.537 E(BOND)=336.167 E(ANGL)=462.769 | | E(IMPR)=125.382 E(VDW )=20.805 E(CDIH)=39.192 E(NOE )=32.941 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1692.861 E(kin)=792.361 temperature=988.189 | | Etotal =900.500 grad(E)=96.546 E(BOND)=369.737 E(ANGL)=376.689 | | E(IMPR)=80.588 E(VDW )=20.215 E(CDIH)=29.952 E(NOE )=23.319 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1727.849 E(kin)=757.074 temperature=944.181 | | Etotal =970.775 grad(E)=100.285 E(BOND)=311.040 E(ANGL)=470.827 | | E(IMPR)=118.488 E(VDW )=19.657 E(CDIH)=31.032 E(NOE )=19.731 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1723.969 E(kin)=846.565 temperature=1055.789 | | Etotal =877.404 grad(E)=97.376 E(BOND)=303.049 E(ANGL)=404.789 | | E(IMPR)=77.915 E(VDW )=22.319 E(CDIH)=42.889 E(NOE )=26.444 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1727.462 E(kin)=789.927 temperature=985.153 | | Etotal =937.535 grad(E)=100.485 E(BOND)=275.835 E(ANGL)=477.177 | | E(IMPR)=93.622 E(VDW )=23.163 E(CDIH)=45.751 E(NOE )=21.987 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1726.802 E(kin)=816.941 temperature=1018.843 | | Etotal =909.862 grad(E)=98.609 E(BOND)=274.127 E(ANGL)=438.666 | | E(IMPR)=118.867 E(VDW )=22.487 E(CDIH)=35.702 E(NOE )=20.014 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1712.572 E(kin)=814.856 temperature=1016.244 | | Etotal =897.716 grad(E)=96.652 E(BOND)=288.820 E(ANGL)=430.020 | | E(IMPR)=104.745 E(VDW )=20.461 E(CDIH)=28.058 E(NOE )=25.613 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1699.414 E(kin)=755.332 temperature=942.008 | | Etotal =944.082 grad(E)=98.711 E(BOND)=260.495 E(ANGL)=486.261 | | E(IMPR)=130.303 E(VDW )=19.029 E(CDIH)=25.714 E(NOE )=22.280 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1693.886 E(kin)=779.814 temperature=972.541 | | Etotal =914.072 grad(E)=96.927 E(BOND)=294.942 E(ANGL)=420.846 | | E(IMPR)=121.775 E(VDW )=19.181 E(CDIH)=32.581 E(NOE )=24.748 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1747.028 E(kin)=760.181 temperature=948.056 | | Etotal =986.847 grad(E)=104.904 E(BOND)=306.514 E(ANGL)=466.768 | | E(IMPR)=133.543 E(VDW )=19.445 E(CDIH)=39.662 E(NOE )=20.914 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1704.608 E(kin)=813.225 temperature=1014.210 | | Etotal =891.383 grad(E)=99.763 E(BOND)=284.049 E(ANGL)=440.000 | | E(IMPR)=91.975 E(VDW )=18.010 E(CDIH)=33.058 E(NOE )=24.290 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1711.637 E(kin)=774.618 temperature=966.060 | | Etotal =937.019 grad(E)=101.061 E(BOND)=314.024 E(ANGL)=453.325 | | E(IMPR)=104.678 E(VDW )=18.094 E(CDIH)=30.096 E(NOE )=16.802 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1714.768 E(kin)=806.891 temperature=1006.310 | | Etotal =907.877 grad(E)=98.057 E(BOND)=309.151 E(ANGL)=419.650 | | E(IMPR)=108.224 E(VDW )=17.341 E(CDIH)=33.752 E(NOE )=19.760 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1691.019 E(kin)=829.180 temperature=1034.107 | | Etotal =861.839 grad(E)=93.765 E(BOND)=281.065 E(ANGL)=400.143 | | E(IMPR)=104.377 E(VDW )=17.752 E(CDIH)=34.936 E(NOE )=23.567 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1720.759 E(kin)=798.907 temperature=996.353 | | Etotal =921.851 grad(E)=100.644 E(BOND)=303.211 E(ANGL)=439.126 | | E(IMPR)=108.986 E(VDW )=17.599 E(CDIH)=36.142 E(NOE )=16.788 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1701.101 E(kin)=819.605 temperature=1022.166 | | Etotal =881.495 grad(E)=99.604 E(BOND)=280.603 E(ANGL)=438.903 | | E(IMPR)=96.015 E(VDW )=17.816 E(CDIH)=29.729 E(NOE )=18.430 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1698.960 E(kin)=801.869 temperature=1000.047 | | Etotal =897.090 grad(E)=95.832 E(BOND)=343.165 E(ANGL)=404.210 | | E(IMPR)=87.439 E(VDW )=17.180 E(CDIH)=23.908 E(NOE )=21.189 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1717.851 E(kin)=851.304 temperature=1061.699 | | Etotal =866.547 grad(E)=98.479 E(BOND)=308.301 E(ANGL)=387.034 | | E(IMPR)=98.168 E(VDW )=18.111 E(CDIH)=21.090 E(NOE )=33.844 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1706.131 E(kin)=799.098 temperature=996.591 | | Etotal =907.034 grad(E)=99.409 E(BOND)=321.263 E(ANGL)=427.195 | | E(IMPR)=93.733 E(VDW )=20.714 E(CDIH)=22.605 E(NOE )=21.524 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1696.479 E(kin)=808.778 temperature=1008.663 | | Etotal =887.701 grad(E)=97.812 E(BOND)=320.916 E(ANGL)=407.619 | | E(IMPR)=93.183 E(VDW )=19.641 E(CDIH)=27.005 E(NOE )=19.337 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1691.109 E(kin)=778.258 temperature=970.600 | | Etotal =912.851 grad(E)=100.092 E(BOND)=289.679 E(ANGL)=454.736 | | E(IMPR)=92.988 E(VDW )=18.050 E(CDIH)=25.763 E(NOE )=31.635 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1728.448 E(kin)=795.508 temperature=992.114 | | Etotal =932.940 grad(E)=98.361 E(BOND)=316.475 E(ANGL)=451.221 | | E(IMPR)=92.017 E(VDW )=18.343 E(CDIH)=29.480 E(NOE )=25.404 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1711.597 E(kin)=871.028 temperature=1086.298 | | Etotal =840.569 grad(E)=91.378 E(BOND)=283.851 E(ANGL)=394.360 | | E(IMPR)=100.487 E(VDW )=16.293 E(CDIH)=27.999 E(NOE )=17.580 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1740.105 E(kin)=819.763 temperature=1022.364 | | Etotal =920.342 grad(E)=101.646 E(BOND)=309.878 E(ANGL)=441.878 | | E(IMPR)=93.555 E(VDW )=16.268 E(CDIH)=32.850 E(NOE )=25.913 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1719.025 E(kin)=767.746 temperature=957.491 | | Etotal =951.279 grad(E)=99.837 E(BOND)=346.832 E(ANGL)=434.078 | | E(IMPR)=94.874 E(VDW )=15.339 E(CDIH)=35.098 E(NOE )=25.058 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1733.081 E(kin)=761.347 temperature=949.510 | | Etotal =971.734 grad(E)=105.505 E(BOND)=360.669 E(ANGL)=440.629 | | E(IMPR)=98.629 E(VDW )=15.324 E(CDIH)=33.668 E(NOE )=22.816 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1701.002 E(kin)=854.843 temperature=1066.113 | | Etotal =846.159 grad(E)=98.407 E(BOND)=262.519 E(ANGL)=418.912 | | E(IMPR)=95.043 E(VDW )=15.536 E(CDIH)=29.447 E(NOE )=24.702 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1705.504 E(kin)=800.897 temperature=998.835 | | Etotal =904.607 grad(E)=99.525 E(BOND)=289.444 E(ANGL)=458.389 | | E(IMPR)=89.576 E(VDW )=17.715 E(CDIH)=27.335 E(NOE )=22.146 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1703.321 E(kin)=764.023 temperature=952.847 | | Etotal =939.298 grad(E)=99.017 E(BOND)=348.914 E(ANGL)=408.292 | | E(IMPR)=114.175 E(VDW )=17.167 E(CDIH)=28.786 E(NOE )=21.963 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1711.743 E(kin)=818.294 temperature=1020.531 | | Etotal =893.449 grad(E)=98.921 E(BOND)=287.445 E(ANGL)=424.693 | | E(IMPR)=115.111 E(VDW )=15.768 E(CDIH)=34.878 E(NOE )=15.553 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1711.140 E(kin)=808.288 temperature=1008.053 | | Etotal =902.851 grad(E)=100.505 E(BOND)=305.917 E(ANGL)=395.791 | | E(IMPR)=131.762 E(VDW )=15.982 E(CDIH)=35.580 E(NOE )=17.820 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1700.921 E(kin)=792.721 temperature=988.638 | | Etotal =908.200 grad(E)=99.556 E(BOND)=291.619 E(ANGL)=418.945 | | E(IMPR)=128.454 E(VDW )=16.917 E(CDIH)=33.189 E(NOE )=19.076 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1740.575 E(kin)=774.005 temperature=965.296 | | Etotal =966.570 grad(E)=106.308 E(BOND)=326.653 E(ANGL)=427.271 | | E(IMPR)=141.593 E(VDW )=17.631 E(CDIH)=32.661 E(NOE )=20.761 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1702.799 E(kin)=794.647 temperature=991.039 | | Etotal =908.152 grad(E)=100.587 E(BOND)=273.191 E(ANGL)=409.459 | | E(IMPR)=152.110 E(VDW )=17.978 E(CDIH)=31.303 E(NOE )=24.112 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1737.685 E(kin)=768.063 temperature=957.885 | | Etotal =969.623 grad(E)=103.965 E(BOND)=346.377 E(ANGL)=453.425 | | E(IMPR)=100.822 E(VDW )=18.046 E(CDIH)=31.531 E(NOE )=19.422 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1714.964 E(kin)=779.907 temperature=972.656 | | Etotal =935.057 grad(E)=102.404 E(BOND)=290.098 E(ANGL)=445.806 | | E(IMPR)=123.098 E(VDW )=17.633 E(CDIH)=35.541 E(NOE )=22.881 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1740.818 E(kin)=751.896 temperature=937.723 | | Etotal =988.921 grad(E)=107.417 E(BOND)=367.329 E(ANGL)=445.024 | | E(IMPR)=109.874 E(VDW )=17.980 E(CDIH)=31.327 E(NOE )=17.388 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1711.323 E(kin)=769.235 temperature=959.347 | | Etotal =942.089 grad(E)=100.120 E(BOND)=326.760 E(ANGL)=425.832 | | E(IMPR)=122.054 E(VDW )=19.134 E(CDIH)=29.919 E(NOE )=18.389 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1730.035 E(kin)=826.310 temperature=1030.528 | | Etotal =903.725 grad(E)=103.727 E(BOND)=284.611 E(ANGL)=437.451 | | E(IMPR)=113.252 E(VDW )=18.868 E(CDIH)=26.921 E(NOE )=22.623 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1712.265 E(kin)=789.334 temperature=984.414 | | Etotal =922.931 grad(E)=103.652 E(BOND)=334.347 E(ANGL)=415.621 | | E(IMPR)=119.424 E(VDW )=18.104 E(CDIH)=21.889 E(NOE )=13.546 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1681.589 E(kin)=803.859 temperature=1002.529 | | Etotal =877.729 grad(E)=94.047 E(BOND)=299.187 E(ANGL)=421.926 | | E(IMPR)=99.463 E(VDW )=19.301 E(CDIH)=25.508 E(NOE )=12.344 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1713.162 E(kin)=787.289 temperature=981.864 | | Etotal =925.873 grad(E)=100.344 E(BOND)=320.957 E(ANGL)=439.520 | | E(IMPR)=100.829 E(VDW )=21.128 E(CDIH)=29.362 E(NOE )=14.076 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1699.508 E(kin)=861.585 temperature=1074.522 | | Etotal =837.922 grad(E)=94.946 E(BOND)=283.023 E(ANGL)=385.031 | | E(IMPR)=99.246 E(VDW )=19.710 E(CDIH)=35.564 E(NOE )=15.350 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1731.954 E(kin)=812.632 temperature=1013.470 | | Etotal =919.322 grad(E)=99.722 E(BOND)=344.391 E(ANGL)=401.495 | | E(IMPR)=101.595 E(VDW )=18.364 E(CDIH)=38.295 E(NOE )=15.183 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1718.164 E(kin)=762.088 temperature=950.433 | | Etotal =956.076 grad(E)=101.489 E(BOND)=342.332 E(ANGL)=434.035 | | E(IMPR)=110.106 E(VDW )=18.074 E(CDIH)=37.011 E(NOE )=14.518 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1723.734 E(kin)=848.382 temperature=1058.055 | | Etotal =875.352 grad(E)=98.674 E(BOND)=295.556 E(ANGL)=407.993 | | E(IMPR)=103.242 E(VDW )=18.247 E(CDIH)=34.853 E(NOE )=15.461 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1708.866 E(kin)=851.576 temperature=1062.038 | | Etotal =857.290 grad(E)=98.520 E(BOND)=314.927 E(ANGL)=367.241 | | E(IMPR)=104.122 E(VDW )=18.030 E(CDIH)=33.980 E(NOE )=18.991 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1723.085 E(kin)=821.195 temperature=1024.150 | | Etotal =901.889 grad(E)=102.370 E(BOND)=319.281 E(ANGL)=411.515 | | E(IMPR)=98.750 E(VDW )=18.047 E(CDIH)=30.527 E(NOE )=23.770 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1713.538 E(kin)=797.445 temperature=994.530 | | Etotal =916.093 grad(E)=99.758 E(BOND)=339.530 E(ANGL)=396.882 | | E(IMPR)=111.999 E(VDW )=17.926 E(CDIH)=34.950 E(NOE )=14.807 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1724.922 E(kin)=830.813 temperature=1036.144 | | Etotal =894.108 grad(E)=100.558 E(BOND)=297.961 E(ANGL)=417.766 | | E(IMPR)=113.078 E(VDW )=18.322 E(CDIH)=35.953 E(NOE )=11.029 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1727.015 E(kin)=761.887 temperature=950.183 | | Etotal =965.128 grad(E)=102.185 E(BOND)=339.305 E(ANGL)=436.021 | | E(IMPR)=119.603 E(VDW )=20.617 E(CDIH)=34.453 E(NOE )=15.129 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1711.001 E(kin)=796.317 temperature=993.122 | | Etotal =914.684 grad(E)=101.566 E(BOND)=326.826 E(ANGL)=407.067 | | E(IMPR)=111.594 E(VDW )=22.088 E(CDIH)=34.638 E(NOE )=12.472 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1736.200 E(kin)=811.586 temperature=1012.166 | | Etotal =924.613 grad(E)=101.797 E(BOND)=312.601 E(ANGL)=443.983 | | E(IMPR)=91.978 E(VDW )=22.224 E(CDIH)=34.704 E(NOE )=19.124 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1710.815 E(kin)=844.628 temperature=1053.373 | | Etotal =866.187 grad(E)=95.666 E(BOND)=286.715 E(ANGL)=393.720 | | E(IMPR)=114.281 E(VDW )=21.284 E(CDIH)=35.014 E(NOE )=15.173 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1709.987 E(kin)=783.408 temperature=977.023 | | Etotal =926.579 grad(E)=97.702 E(BOND)=339.864 E(ANGL)=404.423 | | E(IMPR)=114.155 E(VDW )=18.683 E(CDIH)=29.601 E(NOE )=19.852 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1723.953 E(kin)=778.492 temperature=970.892 | | Etotal =945.461 grad(E)=101.025 E(BOND)=347.006 E(ANGL)=417.421 | | E(IMPR)=122.071 E(VDW )=17.148 E(CDIH)=27.522 E(NOE )=14.293 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1709.349 E(kin)=840.561 temperature=1048.301 | | Etotal =868.789 grad(E)=94.941 E(BOND)=290.268 E(ANGL)=384.652 | | E(IMPR)=118.813 E(VDW )=17.000 E(CDIH)=33.668 E(NOE )=24.388 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1716.676 E(kin)=816.040 temperature=1017.720 | | Etotal =900.636 grad(E)=96.156 E(BOND)=276.030 E(ANGL)=427.640 | | E(IMPR)=120.097 E(VDW )=17.838 E(CDIH)=34.122 E(NOE )=24.909 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1714.808 E(kin)=796.912 temperature=993.865 | | Etotal =917.896 grad(E)=99.501 E(BOND)=322.346 E(ANGL)=429.796 | | E(IMPR)=102.782 E(VDW )=17.208 E(CDIH)=30.687 E(NOE )=15.078 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1688.938 E(kin)=787.216 temperature=981.773 | | Etotal =901.722 grad(E)=96.351 E(BOND)=331.394 E(ANGL)=387.010 | | E(IMPR)=110.174 E(VDW )=16.802 E(CDIH)=34.528 E(NOE )=21.813 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1709.596 E(kin)=748.844 temperature=933.917 | | Etotal =960.753 grad(E)=99.933 E(BOND)=325.859 E(ANGL)=449.522 | | E(IMPR)=100.565 E(VDW )=16.763 E(CDIH)=34.296 E(NOE )=33.748 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1703.097 E(kin)=830.479 temperature=1035.727 | | Etotal =872.618 grad(E)=95.662 E(BOND)=323.582 E(ANGL)=392.777 | | E(IMPR)=79.334 E(VDW )=18.261 E(CDIH)=32.743 E(NOE )=25.920 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1726.544 E(kin)=746.771 temperature=931.332 | | Etotal =979.772 grad(E)=102.256 E(BOND)=341.252 E(ANGL)=465.441 | | E(IMPR)=91.340 E(VDW )=18.216 E(CDIH)=31.927 E(NOE )=31.596 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1728.094 E(kin)=774.183 temperature=965.518 | | Etotal =953.912 grad(E)=99.221 E(BOND)=295.422 E(ANGL)=480.364 | | E(IMPR)=102.538 E(VDW )=18.181 E(CDIH)=33.172 E(NOE )=24.235 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1712.764 E(kin)=830.140 temperature=1035.304 | | Etotal =882.625 grad(E)=97.710 E(BOND)=308.666 E(ANGL)=404.322 | | E(IMPR)=92.875 E(VDW )=17.405 E(CDIH)=39.429 E(NOE )=19.928 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1712.044 E(kin)=842.997 temperature=1051.339 | | Etotal =869.047 grad(E)=100.632 E(BOND)=338.589 E(ANGL)=349.448 | | E(IMPR)=104.549 E(VDW )=17.430 E(CDIH)=36.450 E(NOE )=22.582 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1721.742 E(kin)=812.691 temperature=1013.543 | | Etotal =909.051 grad(E)=102.037 E(BOND)=316.937 E(ANGL)=422.097 | | E(IMPR)=93.928 E(VDW )=16.714 E(CDIH)=30.376 E(NOE )=28.999 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1714.787 E(kin)=806.640 temperature=1005.997 | | Etotal =908.147 grad(E)=102.384 E(BOND)=313.456 E(ANGL)=409.522 | | E(IMPR)=106.175 E(VDW )=16.215 E(CDIH)=29.987 E(NOE )=32.793 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1739.237 E(kin)=817.020 temperature=1018.943 | | Etotal =922.217 grad(E)=104.071 E(BOND)=278.124 E(ANGL)=455.154 | | E(IMPR)=114.451 E(VDW )=16.343 E(CDIH)=33.688 E(NOE )=24.457 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1740.845 E(kin)=822.887 temperature=1026.260 | | Etotal =917.958 grad(E)=101.591 E(BOND)=290.005 E(ANGL)=435.506 | | E(IMPR)=118.348 E(VDW )=16.886 E(CDIH)=36.023 E(NOE )=21.190 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1707.774 E(kin)=797.493 temperature=994.589 | | Etotal =910.281 grad(E)=95.733 E(BOND)=293.233 E(ANGL)=421.370 | | E(IMPR)=123.660 E(VDW )=15.800 E(CDIH)=35.346 E(NOE )=20.872 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1734.715 E(kin)=804.876 temperature=1003.797 | | Etotal =929.839 grad(E)=102.896 E(BOND)=305.092 E(ANGL)=447.165 | | E(IMPR)=103.955 E(VDW )=14.931 E(CDIH)=35.701 E(NOE )=22.994 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1733.080 E(kin)=823.886 temperature=1027.505 | | Etotal =909.194 grad(E)=101.862 E(BOND)=320.503 E(ANGL)=416.055 | | E(IMPR)=98.852 E(VDW )=17.797 E(CDIH)=38.129 E(NOE )=17.859 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1704.834 E(kin)=779.764 temperature=972.479 | | Etotal =925.069 grad(E)=100.372 E(BOND)=318.679 E(ANGL)=425.099 | | E(IMPR)=120.731 E(VDW )=19.124 E(CDIH)=31.037 E(NOE )=10.400 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1705.140 E(kin)=820.465 temperature=1023.239 | | Etotal =884.674 grad(E)=101.558 E(BOND)=288.970 E(ANGL)=409.078 | | E(IMPR)=126.360 E(VDW )=20.447 E(CDIH)=31.034 E(NOE )=8.785 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1696.901 E(kin)=834.301 temperature=1040.494 | | Etotal =862.600 grad(E)=102.528 E(BOND)=295.869 E(ANGL)=378.737 | | E(IMPR)=123.045 E(VDW )=23.612 E(CDIH)=28.831 E(NOE )=12.506 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1735.788 E(kin)=751.824 temperature=937.633 | | Etotal =983.964 grad(E)=104.458 E(BOND)=335.391 E(ANGL)=442.754 | | E(IMPR)=103.316 E(VDW )=24.725 E(CDIH)=26.538 E(NOE )=51.239 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1738.706 E(kin)=832.887 temperature=1038.731 | | Etotal =905.818 grad(E)=103.312 E(BOND)=278.868 E(ANGL)=440.218 | | E(IMPR)=109.816 E(VDW )=24.509 E(CDIH)=25.242 E(NOE )=27.166 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1738.032 E(kin)=852.580 temperature=1063.290 | | Etotal =885.453 grad(E)=103.343 E(BOND)=291.753 E(ANGL)=384.001 | | E(IMPR)=131.466 E(VDW )=24.201 E(CDIH)=32.285 E(NOE )=21.747 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1747.778 E(kin)=806.477 temperature=1005.793 | | Etotal =941.301 grad(E)=107.063 E(BOND)=345.343 E(ANGL)=424.607 | | E(IMPR)=98.499 E(VDW )=25.126 E(CDIH)=28.148 E(NOE )=19.578 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1712.227 E(kin)=841.084 temperature=1048.953 | | Etotal =871.143 grad(E)=99.538 E(BOND)=301.838 E(ANGL)=400.341 | | E(IMPR)=101.432 E(VDW )=24.370 E(CDIH)=26.792 E(NOE )=16.369 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1729.611 E(kin)=775.799 temperature=967.533 | | Etotal =953.813 grad(E)=109.880 E(BOND)=318.967 E(ANGL)=452.804 | | E(IMPR)=109.010 E(VDW )=22.851 E(CDIH)=28.800 E(NOE )=21.380 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1721.154 E(kin)=779.585 temperature=972.255 | | Etotal =941.569 grad(E)=111.488 E(BOND)=319.336 E(ANGL)=435.151 | | E(IMPR)=120.224 E(VDW )=22.404 E(CDIH)=26.820 E(NOE )=17.634 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1723.963 E(kin)=764.075 temperature=952.912 | | Etotal =959.888 grad(E)=111.907 E(BOND)=324.783 E(ANGL)=438.977 | | E(IMPR)=134.755 E(VDW )=20.839 E(CDIH)=29.534 E(NOE )=11.000 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1721.377 E(kin)=750.609 temperature=936.118 | | Etotal =970.768 grad(E)=108.675 E(BOND)=305.527 E(ANGL)=472.959 | | E(IMPR)=121.311 E(VDW )=18.510 E(CDIH)=33.627 E(NOE )=18.834 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2937.317 E(kin)=793.039 temperature=989.035 | | Etotal =2144.278 grad(E)=128.985 E(BOND)=294.483 E(ANGL)=452.906 | | E(IMPR)=128.199 E(VDW )=12.279 E(CDIH)=1235.643 E(NOE )=20.768 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1547.306 E(kin)=740.774 temperature=923.853 | | Etotal =806.532 grad(E)=82.394 E(BOND)=228.130 E(ANGL)=341.612 | | E(IMPR)=88.425 E(VDW )=16.181 E(CDIH)=57.651 E(NOE )=74.532 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972477 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1552.972 E(kin)=740.774 temperature=923.853 | | Etotal =812.198 grad(E)=82.393 E(BOND)=228.130 E(ANGL)=341.612 | | E(IMPR)=88.425 E(VDW )=21.847 E(CDIH)=57.651 E(NOE )=74.532 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1523.465 E(kin)=740.630 temperature=923.672 | | Etotal =782.835 grad(E)=73.550 E(BOND)=180.086 E(ANGL)=383.887 | | E(IMPR)=77.646 E(VDW )=12.662 E(CDIH)=25.169 E(NOE )=103.386 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02630 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1527.525 E(kin)=740.630 temperature=923.672 | | Etotal =786.895 grad(E)=73.552 E(BOND)=180.086 E(ANGL)=383.887 | | E(IMPR)=77.646 E(VDW )=16.722 E(CDIH)=25.169 E(NOE )=103.386 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1350.238 E(kin)=683.794 temperature=852.790 | | Etotal =666.444 grad(E)=72.232 E(BOND)=202.588 E(ANGL)=320.684 | | E(IMPR)=58.615 E(VDW )=17.404 E(CDIH)=16.562 E(NOE )=50.590 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00328 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1355.890 E(kin)=683.794 temperature=852.790 | | Etotal =672.096 grad(E)=72.231 E(BOND)=202.588 E(ANGL)=320.684 | | E(IMPR)=58.615 E(VDW )=23.056 E(CDIH)=16.562 E(NOE )=50.590 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1365.814 E(kin)=643.852 temperature=802.976 | | Etotal =721.963 grad(E)=77.646 E(BOND)=208.148 E(ANGL)=308.114 | | E(IMPR)=74.965 E(VDW )=32.054 E(CDIH)=44.617 E(NOE )=54.064 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00372 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1376.496 E(kin)=643.852 temperature=802.976 | | Etotal =732.644 grad(E)=77.649 E(BOND)=208.148 E(ANGL)=308.114 | | E(IMPR)=74.965 E(VDW )=42.736 E(CDIH)=44.617 E(NOE )=54.064 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1261.056 E(kin)=609.259 temperature=759.834 | | Etotal =651.797 grad(E)=75.794 E(BOND)=172.490 E(ANGL)=305.141 | | E(IMPR)=72.360 E(VDW )=28.724 E(CDIH)=31.487 E(NOE )=41.595 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01311 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1270.247 E(kin)=609.259 temperature=759.834 | | Etotal =660.989 grad(E)=75.796 E(BOND)=172.490 E(ANGL)=305.141 | | E(IMPR)=72.360 E(VDW )=37.915 E(CDIH)=31.487 E(NOE )=41.595 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1218.924 E(kin)=587.800 temperature=733.071 | | Etotal =631.125 grad(E)=73.729 E(BOND)=164.861 E(ANGL)=278.431 | | E(IMPR)=60.695 E(VDW )=33.831 E(CDIH)=23.833 E(NOE )=69.473 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04724 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1229.737 E(kin)=587.800 temperature=733.071 | | Etotal =641.937 grad(E)=73.726 E(BOND)=164.861 E(ANGL)=278.431 | | E(IMPR)=60.695 E(VDW )=44.643 E(CDIH)=23.833 E(NOE )=69.473 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1127.683 E(kin)=530.491 temperature=661.599 | | Etotal =597.192 grad(E)=70.165 E(BOND)=157.703 E(ANGL)=258.354 | | E(IMPR)=68.857 E(VDW )=21.919 E(CDIH)=22.011 E(NOE )=68.348 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01785 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1133.452 E(kin)=530.491 temperature=661.599 | | Etotal =602.960 grad(E)=70.169 E(BOND)=157.703 E(ANGL)=258.354 | | E(IMPR)=68.857 E(VDW )=27.688 E(CDIH)=22.011 E(NOE )=68.348 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1050.212 E(kin)=514.345 temperature=641.463 | | Etotal =535.867 grad(E)=69.217 E(BOND)=125.881 E(ANGL)=230.247 | | E(IMPR)=68.650 E(VDW )=23.244 E(CDIH)=10.015 E(NOE )=77.829 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06910 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1056.103 E(kin)=514.345 temperature=641.463 | | Etotal =541.758 grad(E)=69.209 E(BOND)=125.881 E(ANGL)=230.247 | | E(IMPR)=68.650 E(VDW )=29.135 E(CDIH)=10.015 E(NOE )=77.829 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=982.034 E(kin)=435.472 temperature=543.096 | | Etotal =546.562 grad(E)=69.608 E(BOND)=141.380 E(ANGL)=244.856 | | E(IMPR)=55.858 E(VDW )=31.959 E(CDIH)=12.745 E(NOE )=59.764 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987448 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=990.180 E(kin)=435.472 temperature=543.096 | | Etotal =554.708 grad(E)=69.612 E(BOND)=141.380 E(ANGL)=244.856 | | E(IMPR)=55.858 E(VDW )=40.106 E(CDIH)=12.745 E(NOE )=59.764 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=943.397 E(kin)=419.823 temperature=523.580 | | Etotal =523.574 grad(E)=65.950 E(BOND)=144.452 E(ANGL)=204.275 | | E(IMPR)=62.465 E(VDW )=33.426 E(CDIH)=38.613 E(NOE )=40.344 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04716 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=950.947 E(kin)=419.823 temperature=523.580 | | Etotal =531.124 grad(E)=65.949 E(BOND)=144.452 E(ANGL)=204.275 | | E(IMPR)=62.465 E(VDW )=40.975 E(CDIH)=38.613 E(NOE )=40.344 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=860.954 E(kin)=358.529 temperature=447.138 | | Etotal =502.425 grad(E)=69.115 E(BOND)=134.135 E(ANGL)=204.382 | | E(IMPR)=55.377 E(VDW )=37.737 E(CDIH)=32.817 E(NOE )=37.977 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993640 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=869.590 E(kin)=358.529 temperature=447.138 | | Etotal =511.060 grad(E)=69.132 E(BOND)=134.135 E(ANGL)=204.382 | | E(IMPR)=55.377 E(VDW )=46.373 E(CDIH)=32.817 E(NOE )=37.977 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=760.682 E(kin)=323.333 temperature=403.243 | | Etotal =437.349 grad(E)=63.529 E(BOND)=99.236 E(ANGL)=185.687 | | E(IMPR)=55.273 E(VDW )=25.035 E(CDIH)=21.489 E(NOE )=50.629 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00811 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=765.075 E(kin)=323.333 temperature=403.243 | | Etotal =441.742 grad(E)=63.540 E(BOND)=99.236 E(ANGL)=185.687 | | E(IMPR)=55.273 E(VDW )=29.428 E(CDIH)=21.489 E(NOE )=50.629 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=672.151 E(kin)=271.900 temperature=339.099 | | Etotal =400.250 grad(E)=57.408 E(BOND)=114.169 E(ANGL)=155.951 | | E(IMPR)=33.726 E(VDW )=24.406 E(CDIH)=20.431 E(NOE )=51.568 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968855 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=676.367 E(kin)=271.900 temperature=339.099 | | Etotal =404.467 grad(E)=57.429 E(BOND)=114.169 E(ANGL)=155.951 | | E(IMPR)=33.726 E(VDW )=28.622 E(CDIH)=20.431 E(NOE )=51.568 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=605.605 E(kin)=231.696 temperature=288.958 | | Etotal =373.909 grad(E)=55.602 E(BOND)=90.554 E(ANGL)=152.394 | | E(IMPR)=35.234 E(VDW )=22.612 E(CDIH)=21.976 E(NOE )=51.139 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963193 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=608.559 E(kin)=231.696 temperature=288.958 | | Etotal =376.863 grad(E)=55.652 E(BOND)=90.554 E(ANGL)=152.394 | | E(IMPR)=35.234 E(VDW )=25.566 E(CDIH)=21.976 E(NOE )=51.139 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=513.761 E(kin)=208.150 temperature=259.594 | | Etotal =305.610 grad(E)=49.651 E(BOND)=76.931 E(ANGL)=105.312 | | E(IMPR)=31.055 E(VDW )=18.247 E(CDIH)=19.081 E(NOE )=54.984 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03837 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=515.043 E(kin)=208.150 temperature=259.594 | | Etotal =306.892 grad(E)=49.641 E(BOND)=76.931 E(ANGL)=105.312 | | E(IMPR)=31.055 E(VDW )=19.529 E(CDIH)=19.081 E(NOE )=54.984 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=430.269 E(kin)=159.991 temperature=199.532 | | Etotal =270.278 grad(E)=44.287 E(BOND)=55.230 E(ANGL)=99.146 | | E(IMPR)=26.321 E(VDW )=9.464 E(CDIH)=16.161 E(NOE )=63.956 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997658 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=428.702 E(kin)=159.991 temperature=199.532 | | Etotal =268.711 grad(E)=44.279 E(BOND)=55.230 E(ANGL)=99.146 | | E(IMPR)=26.321 E(VDW )=7.897 E(CDIH)=16.161 E(NOE )=63.956 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=347.289 E(kin)=116.971 temperature=145.880 | | Etotal =230.317 grad(E)=40.822 E(BOND)=48.356 E(ANGL)=80.803 | | E(IMPR)=22.113 E(VDW )=10.972 E(CDIH)=13.664 E(NOE )=54.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972536 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=346.036 E(kin)=116.971 temperature=145.880 | | Etotal =229.064 grad(E)=40.817 E(BOND)=48.356 E(ANGL)=80.803 | | E(IMPR)=22.113 E(VDW )=9.719 E(CDIH)=13.664 E(NOE )=54.409 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.915 E(kin)=80.827 temperature=100.803 | | Etotal =180.087 grad(E)=31.792 E(BOND)=31.911 E(ANGL)=61.817 | | E(IMPR)=12.214 E(VDW )=4.833 E(CDIH)=16.243 E(NOE )=53.069 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00803 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =135.355 grad(E)=3.230 E(BOND)=5.704 E(ANGL)=24.139 | | E(IMPR)=4.178 E(VDW )=31.143 E(CDIH)=14.474 E(NOE )=55.718 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =129.450 grad(E)=2.842 E(BOND)=5.629 E(ANGL)=24.040 | | E(IMPR)=3.433 E(VDW )=27.851 E(CDIH)=11.810 E(NOE )=56.687 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0001 ----------------------- | Etotal =126.636 grad(E)=1.881 E(BOND)=5.509 E(ANGL)=23.595 | | E(IMPR)=3.262 E(VDW )=26.099 E(CDIH)=11.462 E(NOE )=56.709 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =124.374 grad(E)=1.749 E(BOND)=4.604 E(ANGL)=22.949 | | E(IMPR)=3.090 E(VDW )=24.331 E(CDIH)=11.112 E(NOE )=58.289 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =122.725 grad(E)=1.434 E(BOND)=4.414 E(ANGL)=21.862 | | E(IMPR)=2.737 E(VDW )=24.098 E(CDIH)=11.152 E(NOE )=58.463 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =121.065 grad(E)=1.577 E(BOND)=4.533 E(ANGL)=21.247 | | E(IMPR)=2.999 E(VDW )=22.388 E(CDIH)=11.811 E(NOE )=58.086 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =119.343 grad(E)=1.372 E(BOND)=4.129 E(ANGL)=21.321 | | E(IMPR)=3.133 E(VDW )=20.762 E(CDIH)=12.001 E(NOE )=57.998 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =118.486 grad(E)=0.795 E(BOND)=4.006 E(ANGL)=21.408 | | E(IMPR)=3.007 E(VDW )=19.998 E(CDIH)=11.711 E(NOE )=58.356 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =118.043 grad(E)=0.660 E(BOND)=3.892 E(ANGL)=21.215 | | E(IMPR)=3.067 E(VDW )=19.983 E(CDIH)=11.690 E(NOE )=58.197 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =117.663 grad(E)=0.557 E(BOND)=3.879 E(ANGL)=21.106 | | E(IMPR)=2.953 E(VDW )=19.896 E(CDIH)=12.001 E(NOE )=57.829 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0001 ----------------------- | Etotal =117.296 grad(E)=0.675 E(BOND)=3.968 E(ANGL)=20.533 | | E(IMPR)=2.919 E(VDW )=19.855 E(CDIH)=11.915 E(NOE )=58.106 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =116.907 grad(E)=0.863 E(BOND)=4.161 E(ANGL)=20.719 | | E(IMPR)=2.742 E(VDW )=19.432 E(CDIH)=12.006 E(NOE )=57.848 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =116.571 grad(E)=0.647 E(BOND)=4.250 E(ANGL)=20.845 | | E(IMPR)=2.909 E(VDW )=19.349 E(CDIH)=12.201 E(NOE )=57.018 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =116.270 grad(E)=0.355 E(BOND)=4.260 E(ANGL)=20.770 | | E(IMPR)=2.785 E(VDW )=19.248 E(CDIH)=12.241 E(NOE )=56.966 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =116.026 grad(E)=0.507 E(BOND)=4.029 E(ANGL)=20.288 | | E(IMPR)=2.745 E(VDW )=19.551 E(CDIH)=12.096 E(NOE )=57.318 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =115.864 grad(E)=0.501 E(BOND)=4.149 E(ANGL)=20.244 | | E(IMPR)=2.784 E(VDW )=19.449 E(CDIH)=12.311 E(NOE )=56.927 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =115.707 grad(E)=0.572 E(BOND)=4.200 E(ANGL)=20.504 | | E(IMPR)=2.822 E(VDW )=19.122 E(CDIH)=12.354 E(NOE )=56.705 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =115.400 grad(E)=0.632 E(BOND)=4.286 E(ANGL)=20.707 | | E(IMPR)=2.793 E(VDW )=18.691 E(CDIH)=12.335 E(NOE )=56.587 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0001 ----------------------- | Etotal =115.183 grad(E)=0.545 E(BOND)=4.314 E(ANGL)=20.682 | | E(IMPR)=2.889 E(VDW )=18.610 E(CDIH)=12.482 E(NOE )=56.206 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =115.003 grad(E)=0.507 E(BOND)=4.136 E(ANGL)=20.836 | | E(IMPR)=2.955 E(VDW )=18.471 E(CDIH)=12.301 E(NOE )=56.304 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =114.867 grad(E)=0.465 E(BOND)=4.064 E(ANGL)=20.882 | | E(IMPR)=2.896 E(VDW )=18.369 E(CDIH)=12.282 E(NOE )=56.376 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =114.638 grad(E)=0.375 E(BOND)=4.100 E(ANGL)=21.042 | | E(IMPR)=2.945 E(VDW )=18.187 E(CDIH)=12.315 E(NOE )=56.048 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =114.411 grad(E)=0.395 E(BOND)=4.089 E(ANGL)=20.793 | | E(IMPR)=2.990 E(VDW )=18.053 E(CDIH)=12.450 E(NOE )=56.036 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =114.292 grad(E)=0.361 E(BOND)=3.962 E(ANGL)=20.602 | | E(IMPR)=2.966 E(VDW )=18.138 E(CDIH)=12.277 E(NOE )=56.347 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =114.202 grad(E)=0.384 E(BOND)=3.907 E(ANGL)=20.673 | | E(IMPR)=2.980 E(VDW )=17.967 E(CDIH)=12.377 E(NOE )=56.297 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =114.078 grad(E)=0.530 E(BOND)=3.847 E(ANGL)=20.878 | | E(IMPR)=3.063 E(VDW )=17.688 E(CDIH)=12.354 E(NOE )=56.248 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =113.953 grad(E)=0.406 E(BOND)=3.929 E(ANGL)=20.958 | | E(IMPR)=2.990 E(VDW )=17.559 E(CDIH)=12.015 E(NOE )=56.502 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =113.838 grad(E)=0.304 E(BOND)=3.906 E(ANGL)=21.081 | | E(IMPR)=3.025 E(VDW )=17.426 E(CDIH)=12.290 E(NOE )=56.110 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =113.691 grad(E)=0.480 E(BOND)=3.884 E(ANGL)=20.913 | | E(IMPR)=3.086 E(VDW )=17.455 E(CDIH)=12.630 E(NOE )=55.723 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =113.571 grad(E)=0.297 E(BOND)=3.899 E(ANGL)=20.805 | | E(IMPR)=2.998 E(VDW )=17.460 E(CDIH)=12.387 E(NOE )=56.022 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =113.445 grad(E)=0.500 E(BOND)=3.853 E(ANGL)=20.797 | | E(IMPR)=2.970 E(VDW )=17.422 E(CDIH)=12.189 E(NOE )=56.214 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =113.274 grad(E)=0.374 E(BOND)=3.863 E(ANGL)=20.593 | | E(IMPR)=2.951 E(VDW )=17.359 E(CDIH)=12.192 E(NOE )=56.315 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =113.174 grad(E)=0.408 E(BOND)=3.760 E(ANGL)=20.564 | | E(IMPR)=2.947 E(VDW )=17.433 E(CDIH)=12.138 E(NOE )=56.330 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =113.055 grad(E)=0.327 E(BOND)=3.805 E(ANGL)=20.530 | | E(IMPR)=2.853 E(VDW )=17.445 E(CDIH)=12.203 E(NOE )=56.219 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =112.959 grad(E)=0.325 E(BOND)=3.849 E(ANGL)=20.625 | | E(IMPR)=2.937 E(VDW )=17.362 E(CDIH)=12.449 E(NOE )=55.736 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =112.888 grad(E)=0.279 E(BOND)=3.872 E(ANGL)=20.709 | | E(IMPR)=2.938 E(VDW )=17.185 E(CDIH)=12.583 E(NOE )=55.599 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =112.791 grad(E)=0.328 E(BOND)=3.835 E(ANGL)=20.696 | | E(IMPR)=2.936 E(VDW )=17.064 E(CDIH)=12.439 E(NOE )=55.821 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =112.708 grad(E)=0.358 E(BOND)=3.835 E(ANGL)=20.622 | | E(IMPR)=2.930 E(VDW )=17.105 E(CDIH)=12.504 E(NOE )=55.712 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =112.637 grad(E)=0.207 E(BOND)=3.808 E(ANGL)=20.694 | | E(IMPR)=2.973 E(VDW )=17.045 E(CDIH)=12.772 E(NOE )=55.343 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =112.608 grad(E)=0.157 E(BOND)=3.827 E(ANGL)=20.604 | | E(IMPR)=2.944 E(VDW )=17.127 E(CDIH)=12.628 E(NOE )=55.477 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.066 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.066 E(NOE)= 40.801 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.821277E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.047 Energy= 0.015 C= 1.000 Equil= -70.065 Delta= -7.018 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.944 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.818 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.939 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.93880 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.375077E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.522 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.522244 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.368 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.367677 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_93.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_93.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 94.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 559591635. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.07307 0.00452 0.34733 ang. mom. [amu A/ps] : 5315.18915 41854.66766-127319.60511 kin. ener. [Kcal/mol] : 4.05042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1562.966 E(kin)=783.437 temperature=977.060 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2006.833 E(kin)=793.144 temperature=989.165 | | Etotal =1213.689 grad(E)=61.243 E(BOND)=219.489 E(ANGL)=403.006 | | E(IMPR)=113.236 E(VDW )=11.556 E(CDIH)=135.742 E(NOE )=330.660 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1892.159 E(kin)=869.802 temperature=1084.769 | | Etotal =1022.357 grad(E)=55.085 E(BOND)=195.006 E(ANGL)=357.977 | | E(IMPR)=92.126 E(VDW )=10.961 E(CDIH)=96.635 E(NOE )=269.651 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1785.137 E(kin)=790.393 temperature=985.734 | | Etotal =994.744 grad(E)=56.477 E(BOND)=199.628 E(ANGL)=387.423 | | E(IMPR)=91.779 E(VDW )=12.828 E(CDIH)=79.149 E(NOE )=223.937 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1769.481 E(kin)=815.269 temperature=1016.758 | | Etotal =954.212 grad(E)=55.479 E(BOND)=188.458 E(ANGL)=385.961 | | E(IMPR)=83.981 E(VDW )=15.332 E(CDIH)=79.742 E(NOE )=200.739 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1736.971 E(kin)=778.092 temperature=970.393 | | Etotal =958.879 grad(E)=55.579 E(BOND)=203.294 E(ANGL)=385.508 | | E(IMPR)=84.936 E(VDW )=13.695 E(CDIH)=76.265 E(NOE )=195.182 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1689.504 E(kin)=872.592 temperature=1088.249 | | Etotal =816.912 grad(E)=54.010 E(BOND)=173.786 E(ANGL)=335.714 | | E(IMPR)=67.206 E(VDW )=16.245 E(CDIH)=79.138 E(NOE )=144.824 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1660.189 E(kin)=788.732 temperature=983.663 | | Etotal =871.457 grad(E)=52.929 E(BOND)=173.916 E(ANGL)=389.779 | | E(IMPR)=81.624 E(VDW )=20.602 E(CDIH)=96.249 E(NOE )=109.287 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1648.811 E(kin)=831.792 temperature=1037.365 | | Etotal =817.019 grad(E)=56.046 E(BOND)=201.681 E(ANGL)=320.022 | | E(IMPR)=93.405 E(VDW )=21.881 E(CDIH)=74.198 E(NOE )=105.831 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1581.058 E(kin)=809.717 temperature=1009.834 | | Etotal =771.341 grad(E)=52.929 E(BOND)=177.058 E(ANGL)=379.515 | | E(IMPR)=77.999 E(VDW )=22.400 E(CDIH)=62.132 E(NOE )=52.237 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1549.429 E(kin)=807.129 temperature=1006.607 | | Etotal =742.300 grad(E)=52.846 E(BOND)=182.439 E(ANGL)=334.906 | | E(IMPR)=106.994 E(VDW )=25.524 E(CDIH)=64.321 E(NOE )=28.117 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1605.805 E(kin)=839.379 temperature=1046.827 | | Etotal =766.426 grad(E)=51.253 E(BOND)=167.459 E(ANGL)=352.909 | | E(IMPR)=100.989 E(VDW )=27.138 E(CDIH)=85.182 E(NOE )=32.750 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1585.943 E(kin)=838.882 temperature=1046.207 | | Etotal =747.062 grad(E)=51.415 E(BOND)=189.974 E(ANGL)=332.619 | | E(IMPR)=76.242 E(VDW )=26.890 E(CDIH)=87.047 E(NOE )=34.289 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1524.630 E(kin)=833.758 temperature=1039.817 | | Etotal =690.872 grad(E)=51.088 E(BOND)=174.169 E(ANGL)=326.660 | | E(IMPR)=72.893 E(VDW )=27.433 E(CDIH)=68.191 E(NOE )=21.525 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1539.679 E(kin)=763.005 temperature=951.578 | | Etotal =776.673 grad(E)=54.919 E(BOND)=222.755 E(ANGL)=340.752 | | E(IMPR)=89.557 E(VDW )=24.991 E(CDIH)=70.425 E(NOE )=28.193 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1577.286 E(kin)=837.283 temperature=1044.214 | | Etotal =740.002 grad(E)=52.373 E(BOND)=184.662 E(ANGL)=329.957 | | E(IMPR)=78.247 E(VDW )=26.870 E(CDIH)=78.908 E(NOE )=41.359 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1585.519 E(kin)=786.052 temperature=980.321 | | Etotal =799.467 grad(E)=55.495 E(BOND)=216.506 E(ANGL)=405.448 | | E(IMPR)=63.785 E(VDW )=23.193 E(CDIH)=77.125 E(NOE )=13.410 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1594.864 E(kin)=818.034 temperature=1020.207 | | Etotal =776.830 grad(E)=52.581 E(BOND)=165.511 E(ANGL)=396.932 | | E(IMPR)=84.928 E(VDW )=23.688 E(CDIH)=77.643 E(NOE )=28.128 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1596.156 E(kin)=803.916 temperature=1002.600 | | Etotal =792.240 grad(E)=54.271 E(BOND)=208.336 E(ANGL)=351.752 | | E(IMPR)=86.867 E(VDW )=22.809 E(CDIH)=72.657 E(NOE )=49.820 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1563.484 E(kin)=774.525 temperature=965.945 | | Etotal =788.959 grad(E)=55.588 E(BOND)=216.275 E(ANGL)=363.749 | | E(IMPR)=87.193 E(VDW )=26.032 E(CDIH)=73.990 E(NOE )=21.720 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1596.187 E(kin)=826.291 temperature=1030.504 | | Etotal =769.896 grad(E)=51.353 E(BOND)=189.957 E(ANGL)=333.156 | | E(IMPR)=97.172 E(VDW )=25.516 E(CDIH)=88.918 E(NOE )=35.177 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1585.981 E(kin)=779.896 temperature=972.643 | | Etotal =806.085 grad(E)=54.601 E(BOND)=200.400 E(ANGL)=391.458 | | E(IMPR)=81.875 E(VDW )=27.280 E(CDIH)=63.707 E(NOE )=41.366 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1621.742 E(kin)=804.618 temperature=1003.475 | | Etotal =817.124 grad(E)=54.782 E(BOND)=190.078 E(ANGL)=397.073 | | E(IMPR)=89.974 E(VDW )=29.601 E(CDIH)=74.198 E(NOE )=36.200 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1612.220 E(kin)=770.865 temperature=961.381 | | Etotal =841.354 grad(E)=57.768 E(BOND)=197.109 E(ANGL)=401.489 | | E(IMPR)=107.417 E(VDW )=28.037 E(CDIH)=71.112 E(NOE )=36.190 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1561.800 E(kin)=825.075 temperature=1028.988 | | Etotal =736.724 grad(E)=53.264 E(BOND)=177.092 E(ANGL)=339.922 | | E(IMPR)=71.234 E(VDW )=26.517 E(CDIH)=74.222 E(NOE )=47.738 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1610.696 E(kin)=836.056 temperature=1042.683 | | Etotal =774.640 grad(E)=56.958 E(BOND)=219.410 E(ANGL)=339.619 | | E(IMPR)=95.271 E(VDW )=24.448 E(CDIH)=64.499 E(NOE )=31.393 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1574.148 E(kin)=826.471 temperature=1030.729 | | Etotal =747.677 grad(E)=54.655 E(BOND)=183.412 E(ANGL)=336.512 | | E(IMPR)=106.743 E(VDW )=21.953 E(CDIH)=79.390 E(NOE )=19.668 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1546.210 E(kin)=810.165 temperature=1010.393 | | Etotal =736.045 grad(E)=55.901 E(BOND)=213.101 E(ANGL)=321.414 | | E(IMPR)=75.458 E(VDW )=20.612 E(CDIH)=66.528 E(NOE )=38.932 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1542.089 E(kin)=825.307 temperature=1029.277 | | Etotal =716.782 grad(E)=52.032 E(BOND)=193.731 E(ANGL)=351.046 | | E(IMPR)=67.043 E(VDW )=21.131 E(CDIH)=53.530 E(NOE )=30.300 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1530.964 E(kin)=808.113 temperature=1007.833 | | Etotal =722.852 grad(E)=53.782 E(BOND)=193.122 E(ANGL)=336.486 | | E(IMPR)=106.880 E(VDW )=20.216 E(CDIH)=49.021 E(NOE )=17.128 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1592.929 E(kin)=783.727 temperature=977.421 | | Etotal =809.202 grad(E)=57.419 E(BOND)=197.229 E(ANGL)=381.671 | | E(IMPR)=98.222 E(VDW )=23.035 E(CDIH)=82.623 E(NOE )=26.421 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1574.897 E(kin)=820.378 temperature=1023.130 | | Etotal =754.519 grad(E)=53.371 E(BOND)=208.587 E(ANGL)=336.463 | | E(IMPR)=98.261 E(VDW )=24.528 E(CDIH)=71.090 E(NOE )=15.589 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1601.570 E(kin)=794.740 temperature=991.155 | | Etotal =806.831 grad(E)=55.849 E(BOND)=206.281 E(ANGL)=417.204 | | E(IMPR)=83.166 E(VDW )=24.368 E(CDIH)=54.551 E(NOE )=21.260 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1594.117 E(kin)=809.107 temperature=1009.073 | | Etotal =785.010 grad(E)=54.645 E(BOND)=205.031 E(ANGL)=374.423 | | E(IMPR)=98.391 E(VDW )=23.767 E(CDIH)=49.905 E(NOE )=33.494 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1586.077 E(kin)=830.757 temperature=1036.074 | | Etotal =755.320 grad(E)=55.245 E(BOND)=202.898 E(ANGL)=366.902 | | E(IMPR)=77.714 E(VDW )=24.809 E(CDIH)=54.140 E(NOE )=28.858 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1604.538 E(kin)=754.173 temperature=940.563 | | Etotal =850.365 grad(E)=56.554 E(BOND)=214.671 E(ANGL)=381.914 | | E(IMPR)=112.940 E(VDW )=27.280 E(CDIH)=76.040 E(NOE )=37.521 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1595.582 E(kin)=791.842 temperature=987.541 | | Etotal =803.740 grad(E)=56.017 E(BOND)=195.100 E(ANGL)=365.925 | | E(IMPR)=93.419 E(VDW )=28.792 E(CDIH)=88.831 E(NOE )=31.672 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1619.558 E(kin)=773.482 temperature=964.644 | | Etotal =846.076 grad(E)=58.946 E(BOND)=236.010 E(ANGL)=406.143 | | E(IMPR)=69.483 E(VDW )=30.810 E(CDIH)=72.869 E(NOE )=30.761 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1624.143 E(kin)=796.716 temperature=993.620 | | Etotal =827.427 grad(E)=56.042 E(BOND)=194.289 E(ANGL)=421.254 | | E(IMPR)=98.363 E(VDW )=31.245 E(CDIH)=57.649 E(NOE )=24.627 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1594.394 E(kin)=794.055 temperature=990.301 | | Etotal =800.340 grad(E)=57.456 E(BOND)=216.382 E(ANGL)=375.454 | | E(IMPR)=101.518 E(VDW )=33.361 E(CDIH)=42.139 E(NOE )=31.486 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1605.983 E(kin)=783.568 temperature=977.223 | | Etotal =822.414 grad(E)=55.266 E(BOND)=236.206 E(ANGL)=385.822 | | E(IMPR)=94.615 E(VDW )=33.435 E(CDIH)=52.420 E(NOE )=19.917 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1583.041 E(kin)=780.316 temperature=973.167 | | Etotal =802.725 grad(E)=55.793 E(BOND)=190.220 E(ANGL)=397.865 | | E(IMPR)=99.639 E(VDW )=34.965 E(CDIH)=60.297 E(NOE )=19.739 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1593.529 E(kin)=820.724 temperature=1023.561 | | Etotal =772.806 grad(E)=54.592 E(BOND)=208.455 E(ANGL)=363.233 | | E(IMPR)=94.912 E(VDW )=37.441 E(CDIH)=49.280 E(NOE )=19.486 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1584.777 E(kin)=823.481 temperature=1027.000 | | Etotal =761.297 grad(E)=55.834 E(BOND)=187.154 E(ANGL)=375.099 | | E(IMPR)=90.569 E(VDW )=34.431 E(CDIH)=42.137 E(NOE )=31.907 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1607.001 E(kin)=780.183 temperature=973.001 | | Etotal =826.818 grad(E)=57.459 E(BOND)=228.904 E(ANGL)=392.477 | | E(IMPR)=97.257 E(VDW )=34.278 E(CDIH)=53.390 E(NOE )=20.512 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1607.346 E(kin)=858.746 temperature=1070.980 | | Etotal =748.600 grad(E)=55.631 E(BOND)=213.429 E(ANGL)=365.152 | | E(IMPR)=75.775 E(VDW )=35.133 E(CDIH)=35.128 E(NOE )=23.983 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1580.800 E(kin)=792.783 temperature=988.715 | | Etotal =788.017 grad(E)=58.946 E(BOND)=243.946 E(ANGL)=370.947 | | E(IMPR)=85.161 E(VDW )=34.401 E(CDIH)=36.965 E(NOE )=16.597 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1577.843 E(kin)=763.195 temperature=951.815 | | Etotal =814.648 grad(E)=58.860 E(BOND)=237.838 E(ANGL)=405.125 | | E(IMPR)=72.883 E(VDW )=37.303 E(CDIH)=45.357 E(NOE )=16.142 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1568.672 E(kin)=816.476 temperature=1018.263 | | Etotal =752.196 grad(E)=56.728 E(BOND)=205.098 E(ANGL)=360.494 | | E(IMPR)=70.896 E(VDW )=36.610 E(CDIH)=51.932 E(NOE )=27.165 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1534.072 E(kin)=794.461 temperature=990.808 | | Etotal =739.611 grad(E)=56.294 E(BOND)=214.879 E(ANGL)=338.346 | | E(IMPR)=92.945 E(VDW )=34.911 E(CDIH)=40.660 E(NOE )=17.870 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1558.884 E(kin)=784.622 temperature=978.537 | | Etotal =774.263 grad(E)=58.765 E(BOND)=232.615 E(ANGL)=370.617 | | E(IMPR)=88.292 E(VDW )=30.765 E(CDIH)=32.006 E(NOE )=19.969 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1550.793 E(kin)=774.073 temperature=965.381 | | Etotal =776.720 grad(E)=57.104 E(BOND)=195.918 E(ANGL)=373.675 | | E(IMPR)=111.297 E(VDW )=34.118 E(CDIH)=32.092 E(NOE )=29.621 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1589.466 E(kin)=788.967 temperature=983.956 | | Etotal =800.498 grad(E)=57.109 E(BOND)=199.868 E(ANGL)=392.037 | | E(IMPR)=107.001 E(VDW )=34.689 E(CDIH)=33.188 E(NOE )=33.715 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1588.788 E(kin)=826.022 temperature=1030.168 | | Etotal =762.766 grad(E)=59.258 E(BOND)=231.372 E(ANGL)=340.226 | | E(IMPR)=101.142 E(VDW )=29.865 E(CDIH)=39.248 E(NOE )=20.913 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1579.712 E(kin)=824.374 temperature=1028.114 | | Etotal =755.338 grad(E)=56.062 E(BOND)=208.682 E(ANGL)=377.388 | | E(IMPR)=82.074 E(VDW )=26.941 E(CDIH)=44.108 E(NOE )=16.145 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1562.567 E(kin)=813.232 temperature=1014.218 | | Etotal =749.335 grad(E)=60.637 E(BOND)=221.992 E(ANGL)=350.011 | | E(IMPR)=74.644 E(VDW )=24.885 E(CDIH)=47.778 E(NOE )=30.026 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1519.310 E(kin)=804.532 temperature=1003.368 | | Etotal =714.777 grad(E)=57.615 E(BOND)=208.565 E(ANGL)=337.187 | | E(IMPR)=85.809 E(VDW )=22.622 E(CDIH)=33.192 E(NOE )=27.401 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1548.876 E(kin)=801.191 temperature=999.201 | | Etotal =747.686 grad(E)=59.443 E(BOND)=223.413 E(ANGL)=364.191 | | E(IMPR)=77.119 E(VDW )=20.615 E(CDIH)=37.390 E(NOE )=24.958 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1541.851 E(kin)=775.944 temperature=967.715 | | Etotal =765.907 grad(E)=59.013 E(BOND)=244.203 E(ANGL)=370.214 | | E(IMPR)=76.979 E(VDW )=18.580 E(CDIH)=42.016 E(NOE )=13.915 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1533.130 E(kin)=794.802 temperature=991.234 | | Etotal =738.328 grad(E)=59.987 E(BOND)=226.236 E(ANGL)=354.056 | | E(IMPR)=76.771 E(VDW )=18.149 E(CDIH)=39.993 E(NOE )=23.122 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1560.570 E(kin)=806.700 temperature=1006.072 | | Etotal =753.870 grad(E)=56.878 E(BOND)=218.056 E(ANGL)=366.682 | | E(IMPR)=87.077 E(VDW )=17.861 E(CDIH)=38.971 E(NOE )=25.223 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1574.348 E(kin)=820.926 temperature=1023.813 | | Etotal =753.422 grad(E)=59.500 E(BOND)=240.243 E(ANGL)=318.748 | | E(IMPR)=105.974 E(VDW )=18.684 E(CDIH)=47.826 E(NOE )=21.946 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1556.846 E(kin)=840.502 temperature=1048.227 | | Etotal =716.345 grad(E)=56.599 E(BOND)=205.163 E(ANGL)=355.479 | | E(IMPR)=66.798 E(VDW )=20.532 E(CDIH)=49.714 E(NOE )=18.659 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1596.583 E(kin)=830.992 temperature=1036.367 | | Etotal =765.591 grad(E)=60.120 E(BOND)=219.900 E(ANGL)=365.535 | | E(IMPR)=78.538 E(VDW )=23.876 E(CDIH)=46.844 E(NOE )=30.898 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1570.759 E(kin)=798.491 temperature=995.834 | | Etotal =772.267 grad(E)=58.286 E(BOND)=219.098 E(ANGL)=360.856 | | E(IMPR)=91.508 E(VDW )=25.082 E(CDIH)=42.285 E(NOE )=33.438 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1559.480 E(kin)=736.588 temperature=918.632 | | Etotal =822.892 grad(E)=61.176 E(BOND)=230.435 E(ANGL)=415.356 | | E(IMPR)=85.549 E(VDW )=26.937 E(CDIH)=41.407 E(NOE )=23.207 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1583.606 E(kin)=799.727 temperature=997.375 | | Etotal =783.879 grad(E)=58.271 E(BOND)=226.414 E(ANGL)=375.792 | | E(IMPR)=86.287 E(VDW )=30.047 E(CDIH)=43.789 E(NOE )=21.550 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1580.543 E(kin)=784.200 temperature=978.011 | | Etotal =796.343 grad(E)=59.063 E(BOND)=224.427 E(ANGL)=395.051 | | E(IMPR)=73.049 E(VDW )=32.542 E(CDIH)=44.228 E(NOE )=27.045 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1563.033 E(kin)=756.929 temperature=944.000 | | Etotal =806.104 grad(E)=61.680 E(BOND)=267.621 E(ANGL)=377.343 | | E(IMPR)=67.153 E(VDW )=31.536 E(CDIH)=27.171 E(NOE )=35.281 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1567.132 E(kin)=794.029 temperature=990.270 | | Etotal =773.102 grad(E)=60.176 E(BOND)=234.049 E(ANGL)=365.804 | | E(IMPR)=76.659 E(VDW )=33.311 E(CDIH)=26.240 E(NOE )=37.038 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1589.933 E(kin)=785.690 temperature=979.869 | | Etotal =804.243 grad(E)=61.828 E(BOND)=228.828 E(ANGL)=382.578 | | E(IMPR)=89.112 E(VDW )=34.893 E(CDIH)=31.966 E(NOE )=36.866 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1582.357 E(kin)=805.488 temperature=1004.560 | | Etotal =776.869 grad(E)=59.457 E(BOND)=243.406 E(ANGL)=354.730 | | E(IMPR)=86.186 E(VDW )=34.911 E(CDIH)=34.464 E(NOE )=23.173 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1569.232 E(kin)=786.648 temperature=981.064 | | Etotal =782.584 grad(E)=59.163 E(BOND)=245.665 E(ANGL)=369.660 | | E(IMPR)=77.654 E(VDW )=35.313 E(CDIH)=30.991 E(NOE )=23.301 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1592.079 E(kin)=788.289 temperature=983.110 | | Etotal =803.790 grad(E)=61.648 E(BOND)=233.743 E(ANGL)=381.188 | | E(IMPR)=89.833 E(VDW )=36.465 E(CDIH)=30.586 E(NOE )=31.975 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1557.036 E(kin)=840.333 temperature=1048.016 | | Etotal =716.704 grad(E)=58.901 E(BOND)=228.266 E(ANGL)=322.547 | | E(IMPR)=77.886 E(VDW )=32.578 E(CDIH)=34.153 E(NOE )=21.274 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1591.035 E(kin)=819.655 temperature=1022.229 | | Etotal =771.380 grad(E)=60.974 E(BOND)=245.109 E(ANGL)=363.043 | | E(IMPR)=74.686 E(VDW )=30.139 E(CDIH)=35.273 E(NOE )=23.129 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1598.948 E(kin)=814.516 temperature=1015.819 | | Etotal =784.432 grad(E)=59.274 E(BOND)=217.321 E(ANGL)=386.987 | | E(IMPR)=87.203 E(VDW )=28.642 E(CDIH)=33.437 E(NOE )=30.842 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1558.717 E(kin)=801.699 temperature=999.835 | | Etotal =757.018 grad(E)=60.333 E(BOND)=228.880 E(ANGL)=376.276 | | E(IMPR)=64.408 E(VDW )=23.802 E(CDIH)=38.124 E(NOE )=25.528 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1598.780 E(kin)=806.074 temperature=1005.291 | | Etotal =792.705 grad(E)=62.771 E(BOND)=254.220 E(ANGL)=357.561 | | E(IMPR)=90.216 E(VDW )=23.311 E(CDIH)=46.486 E(NOE )=20.912 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1591.860 E(kin)=797.683 temperature=994.826 | | Etotal =794.177 grad(E)=62.272 E(BOND)=246.851 E(ANGL)=370.220 | | E(IMPR)=93.390 E(VDW )=23.415 E(CDIH)=39.191 E(NOE )=21.111 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1574.580 E(kin)=782.869 temperature=976.351 | | Etotal =791.710 grad(E)=59.810 E(BOND)=246.438 E(ANGL)=375.030 | | E(IMPR)=82.491 E(VDW )=23.542 E(CDIH)=32.627 E(NOE )=31.582 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1544.297 E(kin)=809.748 temperature=1009.873 | | Etotal =734.549 grad(E)=60.079 E(BOND)=249.754 E(ANGL)=310.167 | | E(IMPR)=89.410 E(VDW )=23.096 E(CDIH)=33.663 E(NOE )=28.459 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1597.490 E(kin)=829.852 temperature=1034.946 | | Etotal =767.637 grad(E)=59.189 E(BOND)=209.025 E(ANGL)=394.093 | | E(IMPR)=80.918 E(VDW )=22.869 E(CDIH)=32.446 E(NOE )=28.287 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1583.769 E(kin)=815.444 temperature=1016.976 | | Etotal =768.325 grad(E)=60.122 E(BOND)=230.066 E(ANGL)=375.350 | | E(IMPR)=88.196 E(VDW )=24.730 E(CDIH)=34.131 E(NOE )=15.853 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1557.592 E(kin)=814.340 temperature=1015.599 | | Etotal =743.252 grad(E)=59.086 E(BOND)=224.017 E(ANGL)=371.415 | | E(IMPR)=77.600 E(VDW )=25.930 E(CDIH)=30.163 E(NOE )=14.127 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1605.918 E(kin)=824.320 temperature=1028.047 | | Etotal =781.598 grad(E)=62.764 E(BOND)=262.926 E(ANGL)=335.834 | | E(IMPR)=77.210 E(VDW )=26.171 E(CDIH)=34.868 E(NOE )=44.589 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1594.464 E(kin)=816.100 temperature=1017.795 | | Etotal =778.364 grad(E)=60.338 E(BOND)=264.225 E(ANGL)=330.726 | | E(IMPR)=77.825 E(VDW )=23.954 E(CDIH)=43.865 E(NOE )=37.770 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1583.326 E(kin)=788.881 temperature=983.848 | | Etotal =794.446 grad(E)=63.777 E(BOND)=253.280 E(ANGL)=377.882 | | E(IMPR)=78.936 E(VDW )=23.369 E(CDIH)=38.489 E(NOE )=22.490 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1560.544 E(kin)=767.431 temperature=957.097 | | Etotal =793.113 grad(E)=61.490 E(BOND)=253.777 E(ANGL)=390.948 | | E(IMPR)=82.969 E(VDW )=21.055 E(CDIH)=26.986 E(NOE )=17.378 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1556.150 E(kin)=828.952 temperature=1033.823 | | Etotal =727.198 grad(E)=61.285 E(BOND)=228.602 E(ANGL)=365.626 | | E(IMPR)=73.175 E(VDW )=18.380 E(CDIH)=29.072 E(NOE )=12.344 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1589.059 E(kin)=863.925 temperature=1077.439 | | Etotal =725.135 grad(E)=57.526 E(BOND)=221.768 E(ANGL)=353.901 | | E(IMPR)=67.451 E(VDW )=19.122 E(CDIH)=35.080 E(NOE )=27.812 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1574.524 E(kin)=814.385 temperature=1015.656 | | Etotal =760.139 grad(E)=60.518 E(BOND)=231.827 E(ANGL)=381.462 | | E(IMPR)=68.775 E(VDW )=16.752 E(CDIH)=35.945 E(NOE )=25.378 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1614.813 E(kin)=791.862 temperature=987.567 | | Etotal =822.950 grad(E)=64.047 E(BOND)=242.329 E(ANGL)=411.907 | | E(IMPR)=95.717 E(VDW )=18.419 E(CDIH)=40.174 E(NOE )=14.404 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1596.882 E(kin)=789.065 temperature=984.078 | | Etotal =807.817 grad(E)=64.233 E(BOND)=254.872 E(ANGL)=379.909 | | E(IMPR)=99.003 E(VDW )=18.233 E(CDIH)=30.949 E(NOE )=24.851 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1572.499 E(kin)=836.023 temperature=1042.642 | | Etotal =736.476 grad(E)=61.680 E(BOND)=258.092 E(ANGL)=330.163 | | E(IMPR)=76.209 E(VDW )=18.496 E(CDIH)=36.232 E(NOE )=17.284 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1594.237 E(kin)=785.806 temperature=980.013 | | Etotal =808.431 grad(E)=65.523 E(BOND)=272.213 E(ANGL)=383.438 | | E(IMPR)=76.893 E(VDW )=20.729 E(CDIH)=35.638 E(NOE )=19.519 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1617.388 E(kin)=741.346 temperature=924.565 | | Etotal =876.042 grad(E)=68.012 E(BOND)=308.398 E(ANGL)=407.752 | | E(IMPR)=75.143 E(VDW )=23.719 E(CDIH)=33.140 E(NOE )=27.891 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1590.460 E(kin)=832.869 temperature=1038.708 | | Etotal =757.591 grad(E)=60.438 E(BOND)=226.082 E(ANGL)=364.109 | | E(IMPR)=81.891 E(VDW )=23.003 E(CDIH)=40.166 E(NOE )=22.339 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1615.324 E(kin)=774.400 temperature=965.789 | | Etotal =840.924 grad(E)=61.254 E(BOND)=250.475 E(ANGL)=438.134 | | E(IMPR)=68.302 E(VDW )=22.437 E(CDIH)=40.144 E(NOE )=21.433 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1635.390 E(kin)=811.255 temperature=1011.753 | | Etotal =824.134 grad(E)=60.534 E(BOND)=260.858 E(ANGL)=407.220 | | E(IMPR)=77.009 E(VDW )=21.024 E(CDIH)=40.604 E(NOE )=17.418 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1651.414 E(kin)=825.258 temperature=1029.216 | | Etotal =826.156 grad(E)=65.003 E(BOND)=252.242 E(ANGL)=435.771 | | E(IMPR)=53.986 E(VDW )=20.903 E(CDIH)=33.242 E(NOE )=30.011 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1630.547 E(kin)=789.639 temperature=984.794 | | Etotal =840.908 grad(E)=65.686 E(BOND)=280.070 E(ANGL)=381.909 | | E(IMPR)=100.945 E(VDW )=22.260 E(CDIH)=35.139 E(NOE )=20.585 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1612.693 E(kin)=791.824 temperature=987.519 | | Etotal =820.870 grad(E)=66.190 E(BOND)=286.130 E(ANGL)=363.011 | | E(IMPR)=93.380 E(VDW )=22.221 E(CDIH)=32.777 E(NOE )=23.351 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1607.475 E(kin)=816.790 temperature=1018.655 | | Etotal =790.685 grad(E)=60.873 E(BOND)=234.408 E(ANGL)=391.909 | | E(IMPR)=85.814 E(VDW )=23.855 E(CDIH)=38.541 E(NOE )=16.159 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1608.564 E(kin)=819.354 temperature=1021.853 | | Etotal =789.210 grad(E)=63.433 E(BOND)=271.477 E(ANGL)=360.715 | | E(IMPR)=88.080 E(VDW )=25.005 E(CDIH)=31.212 E(NOE )=12.720 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1632.386 E(kin)=827.549 temperature=1032.073 | | Etotal =804.837 grad(E)=62.982 E(BOND)=238.753 E(ANGL)=390.835 | | E(IMPR)=106.498 E(VDW )=25.473 E(CDIH)=33.814 E(NOE )=9.464 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1629.399 E(kin)=778.902 temperature=971.404 | | Etotal =850.497 grad(E)=66.929 E(BOND)=276.821 E(ANGL)=394.135 | | E(IMPR)=99.183 E(VDW )=24.899 E(CDIH)=30.377 E(NOE )=25.082 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1622.539 E(kin)=748.007 temperature=932.873 | | Etotal =874.532 grad(E)=66.207 E(BOND)=283.489 E(ANGL)=415.685 | | E(IMPR)=108.613 E(VDW )=23.830 E(CDIH)=29.328 E(NOE )=13.586 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1611.489 E(kin)=856.891 temperature=1068.667 | | Etotal =754.598 grad(E)=63.113 E(BOND)=228.561 E(ANGL)=369.458 | | E(IMPR)=72.612 E(VDW )=22.138 E(CDIH)=27.790 E(NOE )=34.037 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1572.410 E(kin)=822.657 temperature=1025.972 | | Etotal =749.753 grad(E)=63.361 E(BOND)=263.902 E(ANGL)=331.957 | | E(IMPR)=89.371 E(VDW )=20.006 E(CDIH)=29.933 E(NOE )=14.585 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1618.979 E(kin)=804.981 temperature=1003.927 | | Etotal =813.999 grad(E)=63.328 E(BOND)=292.125 E(ANGL)=340.206 | | E(IMPR)=96.612 E(VDW )=20.473 E(CDIH)=39.013 E(NOE )=25.570 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1615.456 E(kin)=801.829 temperature=999.997 | | Etotal =813.627 grad(E)=62.829 E(BOND)=256.247 E(ANGL)=391.742 | | E(IMPR)=79.160 E(VDW )=20.465 E(CDIH)=44.438 E(NOE )=21.574 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1615.356 E(kin)=828.180 temperature=1032.860 | | Etotal =787.176 grad(E)=61.373 E(BOND)=248.621 E(ANGL)=369.495 | | E(IMPR)=85.999 E(VDW )=21.685 E(CDIH)=47.072 E(NOE )=14.303 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1625.230 E(kin)=816.100 temperature=1017.795 | | Etotal =809.129 grad(E)=63.989 E(BOND)=255.445 E(ANGL)=386.247 | | E(IMPR)=78.753 E(VDW )=20.345 E(CDIH)=51.900 E(NOE )=16.439 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1615.118 E(kin)=823.446 temperature=1026.956 | | Etotal =791.672 grad(E)=61.318 E(BOND)=240.441 E(ANGL)=361.353 | | E(IMPR)=111.842 E(VDW )=20.507 E(CDIH)=40.147 E(NOE )=17.382 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1617.178 E(kin)=814.797 temperature=1016.169 | | Etotal =802.381 grad(E)=65.003 E(BOND)=274.202 E(ANGL)=354.684 | | E(IMPR)=83.900 E(VDW )=19.656 E(CDIH)=43.086 E(NOE )=26.852 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1621.718 E(kin)=788.774 temperature=983.715 | | Etotal =832.944 grad(E)=63.023 E(BOND)=278.130 E(ANGL)=392.031 | | E(IMPR)=83.846 E(VDW )=20.483 E(CDIH)=45.289 E(NOE )=13.166 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1658.655 E(kin)=807.045 temperature=1006.501 | | Etotal =851.611 grad(E)=64.456 E(BOND)=244.464 E(ANGL)=417.612 | | E(IMPR)=96.923 E(VDW )=20.445 E(CDIH)=54.842 E(NOE )=17.325 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1638.925 E(kin)=816.958 temperature=1018.865 | | Etotal =821.967 grad(E)=61.339 E(BOND)=232.769 E(ANGL)=393.240 | | E(IMPR)=100.284 E(VDW )=20.281 E(CDIH)=47.718 E(NOE )=27.675 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1620.931 E(kin)=780.954 temperature=973.963 | | Etotal =839.977 grad(E)=64.705 E(BOND)=254.175 E(ANGL)=386.810 | | E(IMPR)=109.469 E(VDW )=18.382 E(CDIH)=46.975 E(NOE )=24.167 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1609.894 E(kin)=798.712 temperature=996.110 | | Etotal =811.182 grad(E)=63.624 E(BOND)=268.434 E(ANGL)=377.076 | | E(IMPR)=70.589 E(VDW )=17.105 E(CDIH)=51.272 E(NOE )=26.705 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1636.758 E(kin)=818.595 temperature=1020.907 | | Etotal =818.162 grad(E)=62.689 E(BOND)=258.361 E(ANGL)=382.551 | | E(IMPR)=82.911 E(VDW )=17.076 E(CDIH)=54.489 E(NOE )=22.773 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1647.823 E(kin)=784.762 temperature=978.712 | | Etotal =863.061 grad(E)=66.479 E(BOND)=271.001 E(ANGL)=426.926 | | E(IMPR)=89.454 E(VDW )=16.615 E(CDIH)=35.618 E(NOE )=23.448 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1608.773 E(kin)=802.185 temperature=1000.440 | | Etotal =806.589 grad(E)=62.460 E(BOND)=257.989 E(ANGL)=400.202 | | E(IMPR)=82.007 E(VDW )=15.986 E(CDIH)=41.161 E(NOE )=9.244 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1633.128 E(kin)=789.978 temperature=985.217 | | Etotal =843.150 grad(E)=66.007 E(BOND)=291.970 E(ANGL)=381.605 | | E(IMPR)=86.906 E(VDW )=16.019 E(CDIH)=51.003 E(NOE )=15.647 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1622.301 E(kin)=839.082 temperature=1046.457 | | Etotal =783.219 grad(E)=65.244 E(BOND)=265.364 E(ANGL)=368.065 | | E(IMPR)=90.590 E(VDW )=14.067 E(CDIH)=28.981 E(NOE )=16.151 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1620.370 E(kin)=804.126 temperature=1002.862 | | Etotal =816.243 grad(E)=62.675 E(BOND)=232.999 E(ANGL)=425.409 | | E(IMPR)=87.874 E(VDW )=13.966 E(CDIH)=31.312 E(NOE )=24.684 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1619.121 E(kin)=784.642 temperature=978.562 | | Etotal =834.479 grad(E)=62.951 E(BOND)=241.944 E(ANGL)=422.771 | | E(IMPR)=99.172 E(VDW )=13.690 E(CDIH)=41.589 E(NOE )=15.315 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1594.259 E(kin)=814.201 temperature=1015.427 | | Etotal =780.057 grad(E)=62.501 E(BOND)=245.360 E(ANGL)=394.837 | | E(IMPR)=69.835 E(VDW )=13.765 E(CDIH)=30.542 E(NOE )=25.717 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1573.863 E(kin)=828.608 temperature=1033.395 | | Etotal =745.254 grad(E)=63.161 E(BOND)=260.204 E(ANGL)=353.315 | | E(IMPR)=76.894 E(VDW )=12.914 E(CDIH)=27.397 E(NOE )=14.531 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1585.252 E(kin)=760.884 temperature=948.933 | | Etotal =824.367 grad(E)=62.778 E(BOND)=243.888 E(ANGL)=373.708 | | E(IMPR)=119.730 E(VDW )=13.497 E(CDIH)=43.904 E(NOE )=29.641 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1586.768 E(kin)=790.571 temperature=985.956 | | Etotal =796.197 grad(E)=65.112 E(BOND)=246.348 E(ANGL)=397.490 | | E(IMPR)=89.565 E(VDW )=13.335 E(CDIH)=32.279 E(NOE )=17.179 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1599.512 E(kin)=797.782 temperature=994.949 | | Etotal =801.730 grad(E)=64.925 E(BOND)=262.663 E(ANGL)=383.126 | | E(IMPR)=82.639 E(VDW )=13.919 E(CDIH)=28.974 E(NOE )=30.409 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1597.902 E(kin)=774.833 temperature=966.329 | | Etotal =823.069 grad(E)=65.907 E(BOND)=248.539 E(ANGL)=419.090 | | E(IMPR)=92.207 E(VDW )=13.966 E(CDIH)=28.558 E(NOE )=20.709 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1568.448 E(kin)=789.794 temperature=984.988 | | Etotal =778.653 grad(E)=62.009 E(BOND)=262.184 E(ANGL)=383.878 | | E(IMPR)=67.796 E(VDW )=15.355 E(CDIH)=35.958 E(NOE )=13.483 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1620.835 E(kin)=754.488 temperature=940.955 | | Etotal =866.347 grad(E)=65.971 E(BOND)=278.275 E(ANGL)=403.531 | | E(IMPR)=101.661 E(VDW )=15.838 E(CDIH)=43.513 E(NOE )=23.529 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1619.776 E(kin)=832.374 temperature=1038.091 | | Etotal =787.401 grad(E)=62.761 E(BOND)=227.214 E(ANGL)=408.606 | | E(IMPR)=84.298 E(VDW )=15.754 E(CDIH)=36.315 E(NOE )=15.214 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1637.205 E(kin)=792.199 temperature=987.987 | | Etotal =845.006 grad(E)=66.003 E(BOND)=276.649 E(ANGL)=411.388 | | E(IMPR)=76.222 E(VDW )=16.655 E(CDIH)=49.827 E(NOE )=14.265 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1596.931 E(kin)=797.771 temperature=994.936 | | Etotal =799.160 grad(E)=64.189 E(BOND)=241.758 E(ANGL)=424.089 | | E(IMPR)=80.334 E(VDW )=17.231 E(CDIH)=30.333 E(NOE )=5.415 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1601.642 E(kin)=804.678 temperature=1003.550 | | Etotal =796.963 grad(E)=65.435 E(BOND)=269.611 E(ANGL)=372.865 | | E(IMPR)=89.144 E(VDW )=15.439 E(CDIH)=38.894 E(NOE )=11.011 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1601.984 E(kin)=792.763 temperature=988.690 | | Etotal =809.221 grad(E)=65.762 E(BOND)=261.705 E(ANGL)=403.756 | | E(IMPR)=63.655 E(VDW )=15.436 E(CDIH)=47.987 E(NOE )=16.682 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1630.123 E(kin)=819.866 temperature=1022.492 | | Etotal =810.257 grad(E)=64.192 E(BOND)=268.285 E(ANGL)=376.972 | | E(IMPR)=85.865 E(VDW )=14.289 E(CDIH)=46.282 E(NOE )=18.563 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1589.698 E(kin)=785.126 temperature=979.166 | | Etotal =804.572 grad(E)=66.368 E(BOND)=269.912 E(ANGL)=361.137 | | E(IMPR)=108.093 E(VDW )=14.250 E(CDIH)=35.390 E(NOE )=15.789 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1617.723 E(kin)=813.379 temperature=1014.401 | | Etotal =804.344 grad(E)=66.429 E(BOND)=244.076 E(ANGL)=406.307 | | E(IMPR)=90.815 E(VDW )=13.719 E(CDIH)=29.546 E(NOE )=19.881 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1576.657 E(kin)=794.325 temperature=990.639 | | Etotal =782.331 grad(E)=62.020 E(BOND)=248.542 E(ANGL)=367.902 | | E(IMPR)=98.411 E(VDW )=12.905 E(CDIH)=34.774 E(NOE )=19.797 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1596.724 E(kin)=807.569 temperature=1007.155 | | Etotal =789.156 grad(E)=63.149 E(BOND)=279.943 E(ANGL)=363.150 | | E(IMPR)=71.626 E(VDW )=13.661 E(CDIH)=40.747 E(NOE )=20.029 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1608.161 E(kin)=829.298 temperature=1034.255 | | Etotal =778.863 grad(E)=63.313 E(BOND)=256.179 E(ANGL)=371.334 | | E(IMPR)=89.492 E(VDW )=13.979 E(CDIH)=28.492 E(NOE )=19.387 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1616.551 E(kin)=810.177 temperature=1010.408 | | Etotal =806.374 grad(E)=61.189 E(BOND)=234.627 E(ANGL)=398.184 | | E(IMPR)=98.932 E(VDW )=13.345 E(CDIH)=37.472 E(NOE )=23.814 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1611.737 E(kin)=789.473 temperature=984.587 | | Etotal =822.264 grad(E)=66.172 E(BOND)=286.115 E(ANGL)=376.804 | | E(IMPR)=81.967 E(VDW )=14.033 E(CDIH)=38.123 E(NOE )=25.222 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1631.584 E(kin)=775.297 temperature=966.907 | | Etotal =856.287 grad(E)=67.581 E(BOND)=272.802 E(ANGL)=429.155 | | E(IMPR)=88.329 E(VDW )=14.455 E(CDIH)=35.814 E(NOE )=15.732 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1631.733 E(kin)=778.500 temperature=970.902 | | Etotal =853.233 grad(E)=66.924 E(BOND)=293.339 E(ANGL)=391.274 | | E(IMPR)=79.209 E(VDW )=14.723 E(CDIH)=36.513 E(NOE )=38.176 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1640.897 E(kin)=806.452 temperature=1005.763 | | Etotal =834.444 grad(E)=66.499 E(BOND)=274.747 E(ANGL)=399.122 | | E(IMPR)=87.443 E(VDW )=13.867 E(CDIH)=32.990 E(NOE )=26.275 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1627.594 E(kin)=793.655 temperature=989.803 | | Etotal =833.939 grad(E)=67.229 E(BOND)=280.061 E(ANGL)=410.647 | | E(IMPR)=78.044 E(VDW )=13.943 E(CDIH)=25.412 E(NOE )=25.833 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1602.355 E(kin)=789.463 temperature=984.575 | | Etotal =812.892 grad(E)=65.797 E(BOND)=246.244 E(ANGL)=428.650 | | E(IMPR)=73.041 E(VDW )=14.088 E(CDIH)=31.496 E(NOE )=19.372 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1589.312 E(kin)=828.834 temperature=1033.676 | | Etotal =760.478 grad(E)=62.480 E(BOND)=269.776 E(ANGL)=369.566 | | E(IMPR)=64.350 E(VDW )=14.726 E(CDIH)=27.215 E(NOE )=14.844 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1595.845 E(kin)=834.289 temperature=1040.479 | | Etotal =761.556 grad(E)=64.525 E(BOND)=266.831 E(ANGL)=364.337 | | E(IMPR)=74.740 E(VDW )=15.957 E(CDIH)=26.358 E(NOE )=13.334 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1587.363 E(kin)=786.668 temperature=981.089 | | Etotal =800.695 grad(E)=66.228 E(BOND)=263.076 E(ANGL)=399.451 | | E(IMPR)=81.196 E(VDW )=15.516 E(CDIH)=28.938 E(NOE )=12.518 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1603.409 E(kin)=820.299 temperature=1023.031 | | Etotal =783.110 grad(E)=65.328 E(BOND)=255.201 E(ANGL)=385.287 | | E(IMPR)=80.191 E(VDW )=15.374 E(CDIH)=22.465 E(NOE )=24.590 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1593.121 E(kin)=782.322 temperature=975.669 | | Etotal =810.799 grad(E)=64.440 E(BOND)=264.388 E(ANGL)=375.170 | | E(IMPR)=107.140 E(VDW )=16.690 E(CDIH)=26.525 E(NOE )=20.886 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1600.039 E(kin)=788.302 temperature=983.127 | | Etotal =811.736 grad(E)=65.991 E(BOND)=273.285 E(ANGL)=372.387 | | E(IMPR)=102.819 E(VDW )=16.838 E(CDIH)=25.273 E(NOE )=21.136 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1621.637 E(kin)=780.764 temperature=973.726 | | Etotal =840.872 grad(E)=65.539 E(BOND)=296.209 E(ANGL)=385.609 | | E(IMPR)=85.652 E(VDW )=16.074 E(CDIH)=31.752 E(NOE )=25.577 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1605.405 E(kin)=785.869 temperature=980.092 | | Etotal =819.536 grad(E)=68.053 E(BOND)=273.659 E(ANGL)=412.137 | | E(IMPR)=74.915 E(VDW )=14.829 E(CDIH)=26.684 E(NOE )=17.312 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1589.100 E(kin)=771.789 temperature=962.532 | | Etotal =817.312 grad(E)=64.182 E(BOND)=254.504 E(ANGL)=425.139 | | E(IMPR)=74.892 E(VDW )=15.742 E(CDIH)=22.280 E(NOE )=24.756 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1594.489 E(kin)=805.423 temperature=1004.479 | | Etotal =789.066 grad(E)=64.230 E(BOND)=280.997 E(ANGL)=370.908 | | E(IMPR)=81.313 E(VDW )=16.145 E(CDIH)=29.246 E(NOE )=10.457 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1594.058 E(kin)=787.840 temperature=982.550 | | Etotal =806.219 grad(E)=63.949 E(BOND)=251.402 E(ANGL)=415.914 | | E(IMPR)=76.242 E(VDW )=16.461 E(CDIH)=28.267 E(NOE )=17.933 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1591.514 E(kin)=805.070 temperature=1004.039 | | Etotal =786.444 grad(E)=66.546 E(BOND)=305.365 E(ANGL)=352.347 | | E(IMPR)=69.230 E(VDW )=16.717 E(CDIH)=23.729 E(NOE )=19.056 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1615.924 E(kin)=809.849 temperature=1009.999 | | Etotal =806.074 grad(E)=64.848 E(BOND)=256.605 E(ANGL)=416.115 | | E(IMPR)=74.059 E(VDW )=17.862 E(CDIH)=28.624 E(NOE )=12.810 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1602.604 E(kin)=828.050 temperature=1032.698 | | Etotal =774.554 grad(E)=63.984 E(BOND)=255.555 E(ANGL)=385.779 | | E(IMPR)=73.306 E(VDW )=17.596 E(CDIH)=27.528 E(NOE )=14.791 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1608.164 E(kin)=758.616 temperature=946.104 | | Etotal =849.548 grad(E)=68.639 E(BOND)=305.008 E(ANGL)=413.211 | | E(IMPR)=68.375 E(VDW )=18.477 E(CDIH)=28.630 E(NOE )=15.848 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1620.784 E(kin)=799.963 temperature=997.670 | | Etotal =820.821 grad(E)=66.498 E(BOND)=292.492 E(ANGL)=382.687 | | E(IMPR)=77.086 E(VDW )=18.743 E(CDIH)=32.465 E(NOE )=17.348 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1613.401 E(kin)=821.549 temperature=1024.590 | | Etotal =791.852 grad(E)=64.767 E(BOND)=276.513 E(ANGL)=367.602 | | E(IMPR)=77.584 E(VDW )=20.344 E(CDIH)=25.542 E(NOE )=24.268 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1614.408 E(kin)=816.869 temperature=1018.754 | | Etotal =797.538 grad(E)=68.421 E(BOND)=300.141 E(ANGL)=362.923 | | E(IMPR)=68.881 E(VDW )=20.795 E(CDIH)=27.702 E(NOE )=17.095 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1607.316 E(kin)=801.795 temperature=999.955 | | Etotal =805.521 grad(E)=68.266 E(BOND)=292.315 E(ANGL)=364.471 | | E(IMPR)=82.697 E(VDW )=19.570 E(CDIH)=26.665 E(NOE )=19.803 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1634.512 E(kin)=795.545 temperature=992.160 | | Etotal =838.967 grad(E)=64.340 E(BOND)=271.257 E(ANGL)=406.614 | | E(IMPR)=93.514 E(VDW )=19.903 E(CDIH)=27.163 E(NOE )=20.515 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1633.128 E(kin)=801.210 temperature=999.224 | | Etotal =831.918 grad(E)=67.081 E(BOND)=271.999 E(ANGL)=413.018 | | E(IMPR)=88.136 E(VDW )=19.746 E(CDIH)=25.193 E(NOE )=13.826 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1610.754 E(kin)=826.529 temperature=1030.801 | | Etotal =784.225 grad(E)=65.570 E(BOND)=274.157 E(ANGL)=375.764 | | E(IMPR)=63.677 E(VDW )=21.620 E(CDIH)=32.571 E(NOE )=16.435 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1634.102 E(kin)=797.034 temperature=994.016 | | Etotal =837.068 grad(E)=67.193 E(BOND)=287.341 E(ANGL)=369.904 | | E(IMPR)=90.111 E(VDW )=23.097 E(CDIH)=42.687 E(NOE )=23.928 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1646.487 E(kin)=824.560 temperature=1028.345 | | Etotal =821.928 grad(E)=66.164 E(BOND)=263.872 E(ANGL)=390.420 | | E(IMPR)=83.924 E(VDW )=23.442 E(CDIH)=45.902 E(NOE )=14.368 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1641.687 E(kin)=819.981 temperature=1022.635 | | Etotal =821.707 grad(E)=65.332 E(BOND)=263.406 E(ANGL)=393.692 | | E(IMPR)=94.019 E(VDW )=24.129 E(CDIH)=37.028 E(NOE )=9.433 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1649.775 E(kin)=823.763 temperature=1027.351 | | Etotal =826.013 grad(E)=65.565 E(BOND)=258.424 E(ANGL)=417.288 | | E(IMPR)=74.777 E(VDW )=22.014 E(CDIH)=41.589 E(NOE )=11.921 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1608.831 E(kin)=806.643 temperature=1006.001 | | Etotal =802.188 grad(E)=63.360 E(BOND)=262.607 E(ANGL)=376.653 | | E(IMPR)=92.287 E(VDW )=19.699 E(CDIH)=29.740 E(NOE )=21.201 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1618.403 E(kin)=780.955 temperature=973.964 | | Etotal =837.448 grad(E)=66.753 E(BOND)=287.674 E(ANGL)=402.449 | | E(IMPR)=76.707 E(VDW )=19.509 E(CDIH)=35.201 E(NOE )=15.907 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1614.545 E(kin)=798.256 temperature=995.541 | | Etotal =816.289 grad(E)=64.950 E(BOND)=262.362 E(ANGL)=399.214 | | E(IMPR)=88.413 E(VDW )=18.930 E(CDIH)=26.977 E(NOE )=20.392 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1643.387 E(kin)=807.190 temperature=1006.683 | | Etotal =836.197 grad(E)=68.084 E(BOND)=290.433 E(ANGL)=403.127 | | E(IMPR)=72.245 E(VDW )=20.287 E(CDIH)=32.030 E(NOE )=18.074 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1614.479 E(kin)=815.017 temperature=1016.444 | | Etotal =799.462 grad(E)=65.894 E(BOND)=276.587 E(ANGL)=373.808 | | E(IMPR)=81.142 E(VDW )=20.060 E(CDIH)=24.564 E(NOE )=23.300 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1628.573 E(kin)=823.438 temperature=1026.946 | | Etotal =805.136 grad(E)=67.864 E(BOND)=271.520 E(ANGL)=396.819 | | E(IMPR)=69.123 E(VDW )=22.259 E(CDIH)=28.463 E(NOE )=16.951 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1640.991 E(kin)=812.130 temperature=1012.844 | | Etotal =828.860 grad(E)=68.521 E(BOND)=297.238 E(ANGL)=393.338 | | E(IMPR)=67.460 E(VDW )=22.518 E(CDIH)=29.553 E(NOE )=18.754 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1611.486 E(kin)=755.493 temperature=942.209 | | Etotal =855.993 grad(E)=71.626 E(BOND)=333.111 E(ANGL)=378.210 | | E(IMPR)=75.409 E(VDW )=23.326 E(CDIH)=25.648 E(NOE )=20.289 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1612.056 E(kin)=794.947 temperature=991.415 | | Etotal =817.108 grad(E)=66.939 E(BOND)=242.205 E(ANGL)=417.528 | | E(IMPR)=78.043 E(VDW )=25.255 E(CDIH)=35.380 E(NOE )=18.696 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1620.407 E(kin)=828.778 temperature=1033.606 | | Etotal =791.629 grad(E)=67.687 E(BOND)=292.293 E(ANGL)=354.806 | | E(IMPR)=70.625 E(VDW )=25.397 E(CDIH)=31.549 E(NOE )=16.959 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1628.126 E(kin)=810.040 temperature=1010.237 | | Etotal =818.086 grad(E)=68.042 E(BOND)=273.728 E(ANGL)=362.937 | | E(IMPR)=99.478 E(VDW )=23.861 E(CDIH)=36.624 E(NOE )=21.458 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1627.928 E(kin)=795.061 temperature=991.556 | | Etotal =832.867 grad(E)=67.016 E(BOND)=308.151 E(ANGL)=370.512 | | E(IMPR)=73.603 E(VDW )=25.348 E(CDIH)=33.087 E(NOE )=22.167 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1628.895 E(kin)=820.067 temperature=1022.742 | | Etotal =808.828 grad(E)=67.882 E(BOND)=257.624 E(ANGL)=372.579 | | E(IMPR)=92.082 E(VDW )=28.085 E(CDIH)=39.448 E(NOE )=19.010 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1626.279 E(kin)=789.191 temperature=984.235 | | Etotal =837.089 grad(E)=67.521 E(BOND)=297.976 E(ANGL)=365.729 | | E(IMPR)=82.247 E(VDW )=29.089 E(CDIH)=46.787 E(NOE )=15.262 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1631.299 E(kin)=826.702 temperature=1031.017 | | Etotal =804.597 grad(E)=67.507 E(BOND)=268.190 E(ANGL)=380.648 | | E(IMPR)=87.112 E(VDW )=28.273 E(CDIH)=31.321 E(NOE )=9.053 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1611.652 E(kin)=771.081 temperature=961.650 | | Etotal =840.571 grad(E)=67.328 E(BOND)=278.112 E(ANGL)=387.972 | | E(IMPR)=91.945 E(VDW )=26.159 E(CDIH)=27.086 E(NOE )=29.296 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1608.351 E(kin)=810.459 temperature=1010.760 | | Etotal =797.892 grad(E)=67.224 E(BOND)=274.983 E(ANGL)=360.202 | | E(IMPR)=99.977 E(VDW )=25.829 E(CDIH)=26.926 E(NOE )=9.975 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1600.344 E(kin)=848.044 temperature=1057.634 | | Etotal =752.300 grad(E)=63.053 E(BOND)=241.112 E(ANGL)=362.036 | | E(IMPR)=66.949 E(VDW )=26.084 E(CDIH)=31.884 E(NOE )=24.234 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1612.834 E(kin)=805.500 temperature=1004.575 | | Etotal =807.333 grad(E)=69.871 E(BOND)=315.031 E(ANGL)=340.207 | | E(IMPR)=81.620 E(VDW )=24.112 E(CDIH)=27.256 E(NOE )=19.108 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1592.727 E(kin)=759.304 temperature=946.962 | | Etotal =833.423 grad(E)=69.128 E(BOND)=289.057 E(ANGL)=407.846 | | E(IMPR)=72.125 E(VDW )=23.742 E(CDIH)=21.356 E(NOE )=19.297 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1610.474 E(kin)=800.169 temperature=997.926 | | Etotal =810.305 grad(E)=68.033 E(BOND)=257.187 E(ANGL)=393.767 | | E(IMPR)=90.726 E(VDW )=26.039 E(CDIH)=20.752 E(NOE )=21.835 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1624.543 E(kin)=764.218 temperature=953.090 | | Etotal =860.325 grad(E)=69.556 E(BOND)=299.837 E(ANGL)=388.488 | | E(IMPR)=95.451 E(VDW )=27.741 E(CDIH)=35.471 E(NOE )=13.337 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1632.694 E(kin)=784.751 temperature=978.698 | | Etotal =847.943 grad(E)=67.894 E(BOND)=299.262 E(ANGL)=381.816 | | E(IMPR)=83.779 E(VDW )=27.712 E(CDIH)=33.079 E(NOE )=22.295 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1604.899 E(kin)=749.961 temperature=935.310 | | Etotal =854.938 grad(E)=69.210 E(BOND)=328.020 E(ANGL)=381.356 | | E(IMPR)=76.975 E(VDW )=27.089 E(CDIH)=27.363 E(NOE )=14.136 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1622.848 E(kin)=784.043 temperature=977.815 | | Etotal =838.805 grad(E)=69.194 E(BOND)=277.415 E(ANGL)=425.298 | | E(IMPR)=65.414 E(VDW )=24.947 E(CDIH)=31.699 E(NOE )=14.033 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1614.383 E(kin)=789.175 temperature=984.216 | | Etotal =825.208 grad(E)=66.076 E(BOND)=257.754 E(ANGL)=409.493 | | E(IMPR)=88.519 E(VDW )=23.085 E(CDIH)=27.040 E(NOE )=19.317 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1618.699 E(kin)=774.722 temperature=966.191 | | Etotal =843.977 grad(E)=70.171 E(BOND)=304.090 E(ANGL)=386.040 | | E(IMPR)=88.631 E(VDW )=22.969 E(CDIH)=21.245 E(NOE )=21.002 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1564.418 E(kin)=807.273 temperature=1006.786 | | Etotal =757.145 grad(E)=65.026 E(BOND)=280.113 E(ANGL)=346.843 | | E(IMPR)=70.196 E(VDW )=20.416 E(CDIH)=26.564 E(NOE )=13.013 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1612.708 E(kin)=805.027 temperature=1003.986 | | Etotal =807.680 grad(E)=67.278 E(BOND)=302.325 E(ANGL)=340.051 | | E(IMPR)=82.300 E(VDW )=21.730 E(CDIH)=43.922 E(NOE )=17.353 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1603.077 E(kin)=762.350 temperature=950.761 | | Etotal =840.727 grad(E)=68.713 E(BOND)=288.174 E(ANGL)=392.927 | | E(IMPR)=80.163 E(VDW )=23.734 E(CDIH)=36.250 E(NOE )=19.479 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1624.497 E(kin)=765.414 temperature=954.581 | | Etotal =859.083 grad(E)=69.818 E(BOND)=317.727 E(ANGL)=372.315 | | E(IMPR)=79.960 E(VDW )=24.419 E(CDIH)=42.841 E(NOE )=21.821 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1644.405 E(kin)=871.147 temperature=1086.446 | | Etotal =773.259 grad(E)=63.379 E(BOND)=247.244 E(ANGL)=382.118 | | E(IMPR)=56.101 E(VDW )=24.201 E(CDIH)=40.813 E(NOE )=22.782 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1644.093 E(kin)=792.908 temperature=988.870 | | Etotal =851.186 grad(E)=67.584 E(BOND)=254.973 E(ANGL)=433.641 | | E(IMPR)=75.625 E(VDW )=24.974 E(CDIH)=29.154 E(NOE )=32.818 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1647.644 E(kin)=782.908 temperature=976.400 | | Etotal =864.736 grad(E)=72.423 E(BOND)=321.541 E(ANGL)=381.968 | | E(IMPR)=83.815 E(VDW )=25.323 E(CDIH)=28.708 E(NOE )=23.381 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1633.876 E(kin)=841.901 temperature=1049.972 | | Etotal =791.975 grad(E)=64.925 E(BOND)=256.591 E(ANGL)=365.086 | | E(IMPR)=76.784 E(VDW )=27.243 E(CDIH)=40.170 E(NOE )=26.101 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1614.569 E(kin)=776.187 temperature=968.018 | | Etotal =838.382 grad(E)=66.164 E(BOND)=281.840 E(ANGL)=406.248 | | E(IMPR)=74.384 E(VDW )=26.347 E(CDIH)=33.281 E(NOE )=16.281 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1597.852 E(kin)=795.718 temperature=992.376 | | Etotal =802.134 grad(E)=67.604 E(BOND)=259.341 E(ANGL)=397.946 | | E(IMPR)=72.868 E(VDW )=25.662 E(CDIH)=27.386 E(NOE )=18.930 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1608.374 E(kin)=843.673 temperature=1052.183 | | Etotal =764.700 grad(E)=66.503 E(BOND)=243.465 E(ANGL)=374.923 | | E(IMPR)=80.455 E(VDW )=24.785 E(CDIH)=26.240 E(NOE )=14.832 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1614.888 E(kin)=776.858 temperature=968.855 | | Etotal =838.029 grad(E)=68.064 E(BOND)=294.117 E(ANGL)=401.411 | | E(IMPR)=69.071 E(VDW )=24.257 E(CDIH)=29.063 E(NOE )=20.111 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1593.892 E(kin)=831.675 temperature=1037.219 | | Etotal =762.217 grad(E)=65.657 E(BOND)=273.837 E(ANGL)=356.341 | | E(IMPR)=59.706 E(VDW )=24.080 E(CDIH)=26.119 E(NOE )=22.135 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1619.838 E(kin)=773.127 temperature=964.201 | | Etotal =846.711 grad(E)=67.889 E(BOND)=268.784 E(ANGL)=430.967 | | E(IMPR)=75.706 E(VDW )=24.818 E(CDIH)=22.767 E(NOE )=23.668 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1614.950 E(kin)=808.281 temperature=1008.044 | | Etotal =806.668 grad(E)=66.693 E(BOND)=271.982 E(ANGL)=396.604 | | E(IMPR)=65.988 E(VDW )=22.046 E(CDIH)=30.336 E(NOE )=19.713 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1612.743 E(kin)=795.143 temperature=991.658 | | Etotal =817.600 grad(E)=67.126 E(BOND)=303.017 E(ANGL)=362.994 | | E(IMPR)=79.790 E(VDW )=19.937 E(CDIH)=25.602 E(NOE )=26.260 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1631.594 E(kin)=780.971 temperature=973.984 | | Etotal =850.623 grad(E)=67.879 E(BOND)=270.466 E(ANGL)=424.075 | | E(IMPR)=94.614 E(VDW )=19.553 E(CDIH)=27.009 E(NOE )=14.906 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1630.153 E(kin)=841.854 temperature=1049.914 | | Etotal =788.299 grad(E)=66.300 E(BOND)=257.887 E(ANGL)=370.260 | | E(IMPR)=96.839 E(VDW )=19.107 E(CDIH)=27.497 E(NOE )=16.709 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1597.908 E(kin)=821.502 temperature=1024.532 | | Etotal =776.405 grad(E)=66.853 E(BOND)=283.426 E(ANGL)=361.226 | | E(IMPR)=70.448 E(VDW )=17.695 E(CDIH)=22.470 E(NOE )=21.140 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1593.498 E(kin)=806.543 temperature=1005.876 | | Etotal =786.954 grad(E)=65.249 E(BOND)=232.195 E(ANGL)=404.358 | | E(IMPR)=75.439 E(VDW )=16.839 E(CDIH)=30.903 E(NOE )=27.221 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1605.580 E(kin)=794.088 temperature=990.343 | | Etotal =811.491 grad(E)=68.071 E(BOND)=295.899 E(ANGL)=360.727 | | E(IMPR)=93.090 E(VDW )=17.634 E(CDIH)=21.234 E(NOE )=22.907 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1612.377 E(kin)=756.411 temperature=943.354 | | Etotal =855.966 grad(E)=71.179 E(BOND)=313.423 E(ANGL)=391.481 | | E(IMPR)=87.593 E(VDW )=17.768 E(CDIH)=22.765 E(NOE )=22.936 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1596.937 E(kin)=811.580 temperature=1012.158 | | Etotal =785.357 grad(E)=68.298 E(BOND)=287.924 E(ANGL)=354.314 | | E(IMPR)=89.192 E(VDW )=16.923 E(CDIH)=23.678 E(NOE )=13.326 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1612.067 E(kin)=811.746 temperature=1012.365 | | Etotal =800.320 grad(E)=67.596 E(BOND)=270.387 E(ANGL)=386.497 | | E(IMPR)=80.184 E(VDW )=16.020 E(CDIH)=25.997 E(NOE )=21.236 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1596.095 E(kin)=831.697 temperature=1037.247 | | Etotal =764.398 grad(E)=68.136 E(BOND)=263.302 E(ANGL)=366.002 | | E(IMPR)=74.228 E(VDW )=15.442 E(CDIH)=19.568 E(NOE )=25.855 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1589.771 E(kin)=827.320 temperature=1031.787 | | Etotal =762.452 grad(E)=64.807 E(BOND)=257.255 E(ANGL)=352.891 | | E(IMPR)=100.098 E(VDW )=17.276 E(CDIH)=26.588 E(NOE )=8.343 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1585.289 E(kin)=818.662 temperature=1020.990 | | Etotal =766.626 grad(E)=65.672 E(BOND)=252.330 E(ANGL)=378.737 | | E(IMPR)=64.348 E(VDW )=17.563 E(CDIH)=33.360 E(NOE )=20.290 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1608.520 E(kin)=763.712 temperature=952.459 | | Etotal =844.809 grad(E)=69.049 E(BOND)=282.274 E(ANGL)=398.701 | | E(IMPR)=89.339 E(VDW )=15.912 E(CDIH)=34.003 E(NOE )=24.579 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1604.452 E(kin)=815.665 temperature=1017.252 | | Etotal =788.787 grad(E)=66.569 E(BOND)=291.799 E(ANGL)=339.578 | | E(IMPR)=86.443 E(VDW )=15.440 E(CDIH)=29.812 E(NOE )=25.714 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1589.901 E(kin)=818.982 temperature=1021.389 | | Etotal =770.919 grad(E)=67.502 E(BOND)=253.202 E(ANGL)=373.566 | | E(IMPR)=85.573 E(VDW )=14.938 E(CDIH)=26.443 E(NOE )=17.197 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1594.105 E(kin)=827.781 temperature=1032.362 | | Etotal =766.324 grad(E)=63.804 E(BOND)=245.901 E(ANGL)=379.379 | | E(IMPR)=73.119 E(VDW )=15.595 E(CDIH)=34.490 E(NOE )=17.840 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1591.351 E(kin)=780.687 temperature=973.629 | | Etotal =810.664 grad(E)=69.066 E(BOND)=302.841 E(ANGL)=370.178 | | E(IMPR)=74.162 E(VDW )=16.658 E(CDIH)=34.236 E(NOE )=12.589 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1605.004 E(kin)=820.988 temperature=1023.891 | | Etotal =784.016 grad(E)=66.937 E(BOND)=263.279 E(ANGL)=362.283 | | E(IMPR)=94.484 E(VDW )=16.636 E(CDIH)=30.189 E(NOE )=17.146 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1614.179 E(kin)=794.527 temperature=990.890 | | Etotal =819.652 grad(E)=66.321 E(BOND)=303.187 E(ANGL)=377.093 | | E(IMPR)=81.391 E(VDW )=16.887 E(CDIH)=26.186 E(NOE )=14.907 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1625.655 E(kin)=811.345 temperature=1011.865 | | Etotal =814.310 grad(E)=67.711 E(BOND)=275.291 E(ANGL)=387.180 | | E(IMPR)=84.801 E(VDW )=18.006 E(CDIH)=30.686 E(NOE )=18.346 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1597.679 E(kin)=815.101 temperature=1016.549 | | Etotal =782.578 grad(E)=65.523 E(BOND)=282.483 E(ANGL)=331.043 | | E(IMPR)=91.101 E(VDW )=18.661 E(CDIH)=33.864 E(NOE )=25.428 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1614.140 E(kin)=737.690 temperature=920.006 | | Etotal =876.450 grad(E)=69.905 E(BOND)=280.503 E(ANGL)=444.509 | | E(IMPR)=83.001 E(VDW )=19.799 E(CDIH)=36.417 E(NOE )=12.222 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1623.598 E(kin)=784.377 temperature=978.231 | | Etotal =839.221 grad(E)=68.202 E(BOND)=316.434 E(ANGL)=375.635 | | E(IMPR)=87.152 E(VDW )=19.172 E(CDIH)=34.356 E(NOE )=6.472 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1612.190 E(kin)=805.698 temperature=1004.822 | | Etotal =806.492 grad(E)=66.340 E(BOND)=260.016 E(ANGL)=374.807 | | E(IMPR)=111.088 E(VDW )=19.889 E(CDIH)=30.876 E(NOE )=9.817 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1597.249 E(kin)=779.242 temperature=971.827 | | Etotal =818.007 grad(E)=67.018 E(BOND)=277.364 E(ANGL)=382.021 | | E(IMPR)=91.287 E(VDW )=19.316 E(CDIH)=31.096 E(NOE )=16.923 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1621.505 E(kin)=792.318 temperature=988.135 | | Etotal =829.187 grad(E)=64.131 E(BOND)=288.842 E(ANGL)=363.229 | | E(IMPR)=98.011 E(VDW )=21.184 E(CDIH)=49.418 E(NOE )=8.503 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1622.144 E(kin)=747.797 temperature=932.612 | | Etotal =874.347 grad(E)=70.314 E(BOND)=259.970 E(ANGL)=444.396 | | E(IMPR)=99.934 E(VDW )=22.663 E(CDIH)=36.138 E(NOE )=11.245 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1598.972 E(kin)=800.431 temperature=998.253 | | Etotal =798.541 grad(E)=63.634 E(BOND)=259.909 E(ANGL)=371.066 | | E(IMPR)=91.659 E(VDW )=22.177 E(CDIH)=26.776 E(NOE )=26.954 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1635.565 E(kin)=803.105 temperature=1001.589 | | Etotal =832.460 grad(E)=66.058 E(BOND)=293.179 E(ANGL)=377.628 | | E(IMPR)=77.122 E(VDW )=20.404 E(CDIH)=23.296 E(NOE )=40.831 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1604.681 E(kin)=776.047 temperature=967.843 | | Etotal =828.634 grad(E)=67.027 E(BOND)=278.889 E(ANGL)=405.717 | | E(IMPR)=69.291 E(VDW )=18.318 E(CDIH)=25.519 E(NOE )=30.900 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1614.589 E(kin)=804.043 temperature=1002.758 | | Etotal =810.547 grad(E)=66.215 E(BOND)=277.346 E(ANGL)=376.040 | | E(IMPR)=75.495 E(VDW )=20.305 E(CDIH)=32.492 E(NOE )=28.868 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1608.974 E(kin)=779.426 temperature=972.057 | | Etotal =829.548 grad(E)=67.399 E(BOND)=279.639 E(ANGL)=366.372 | | E(IMPR)=101.976 E(VDW )=20.283 E(CDIH)=38.606 E(NOE )=22.672 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1641.861 E(kin)=842.040 temperature=1050.146 | | Etotal =799.820 grad(E)=65.383 E(BOND)=264.847 E(ANGL)=403.111 | | E(IMPR)=70.589 E(VDW )=18.959 E(CDIH)=32.768 E(NOE )=9.546 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1612.407 E(kin)=835.241 temperature=1041.666 | | Etotal =777.166 grad(E)=63.784 E(BOND)=264.848 E(ANGL)=371.233 | | E(IMPR)=77.801 E(VDW )=19.947 E(CDIH)=26.208 E(NOE )=17.129 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1590.880 E(kin)=786.420 temperature=980.779 | | Etotal =804.460 grad(E)=65.389 E(BOND)=286.030 E(ANGL)=371.245 | | E(IMPR)=78.798 E(VDW )=19.439 E(CDIH)=34.836 E(NOE )=14.112 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1620.678 E(kin)=823.477 temperature=1026.995 | | Etotal =797.201 grad(E)=64.981 E(BOND)=250.225 E(ANGL)=390.396 | | E(IMPR)=80.857 E(VDW )=19.481 E(CDIH)=32.655 E(NOE )=23.587 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1614.319 E(kin)=817.889 temperature=1020.026 | | Etotal =796.430 grad(E)=65.731 E(BOND)=249.544 E(ANGL)=413.073 | | E(IMPR)=66.040 E(VDW )=19.496 E(CDIH)=29.522 E(NOE )=18.753 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1638.236 E(kin)=807.048 temperature=1006.506 | | Etotal =831.188 grad(E)=66.319 E(BOND)=275.968 E(ANGL)=424.645 | | E(IMPR)=65.642 E(VDW )=19.100 E(CDIH)=33.360 E(NOE )=12.474 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1605.677 E(kin)=818.390 temperature=1020.651 | | Etotal =787.287 grad(E)=63.688 E(BOND)=239.451 E(ANGL)=361.656 | | E(IMPR)=98.050 E(VDW )=17.080 E(CDIH)=41.765 E(NOE )=29.286 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1630.311 E(kin)=811.372 temperature=1011.898 | | Etotal =818.939 grad(E)=66.981 E(BOND)=291.869 E(ANGL)=394.664 | | E(IMPR)=60.241 E(VDW )=16.472 E(CDIH)=38.665 E(NOE )=17.029 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1622.731 E(kin)=775.240 temperature=966.836 | | Etotal =847.492 grad(E)=67.479 E(BOND)=278.951 E(ANGL)=414.665 | | E(IMPR)=80.464 E(VDW )=15.465 E(CDIH)=42.046 E(NOE )=15.900 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1607.965 E(kin)=832.532 temperature=1038.288 | | Etotal =775.433 grad(E)=65.589 E(BOND)=264.713 E(ANGL)=365.559 | | E(IMPR)=83.912 E(VDW )=14.080 E(CDIH)=34.964 E(NOE )=12.204 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1625.226 E(kin)=790.691 temperature=986.106 | | Etotal =834.536 grad(E)=68.911 E(BOND)=284.645 E(ANGL)=415.334 | | E(IMPR)=72.192 E(VDW )=12.909 E(CDIH)=33.892 E(NOE )=15.562 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1594.455 E(kin)=793.664 temperature=989.814 | | Etotal =800.791 grad(E)=65.233 E(BOND)=269.970 E(ANGL)=382.434 | | E(IMPR)=75.659 E(VDW )=14.078 E(CDIH)=33.265 E(NOE )=25.384 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1592.875 E(kin)=824.584 temperature=1028.376 | | Etotal =768.291 grad(E)=62.579 E(BOND)=263.430 E(ANGL)=371.104 | | E(IMPR)=62.572 E(VDW )=14.731 E(CDIH)=28.475 E(NOE )=27.978 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2945.405 E(kin)=772.029 temperature=962.832 | | Etotal =2173.375 grad(E)=150.995 E(BOND)=268.283 E(ANGL)=1087.213 | | E(IMPR)=757.418 E(VDW )=14.623 E(CDIH)=24.299 E(NOE )=21.539 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1823.297 E(kin)=870.348 temperature=1085.450 | | Etotal =952.949 grad(E)=94.184 E(BOND)=287.161 E(ANGL)=434.739 | | E(IMPR)=146.157 E(VDW )=14.790 E(CDIH)=44.890 E(NOE )=25.212 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1765.841 E(kin)=790.601 temperature=985.994 | | Etotal =975.239 grad(E)=100.728 E(BOND)=294.593 E(ANGL)=427.998 | | E(IMPR)=179.662 E(VDW )=14.971 E(CDIH)=34.486 E(NOE )=23.529 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1718.579 E(kin)=777.967 temperature=970.237 | | Etotal =940.612 grad(E)=102.912 E(BOND)=266.516 E(ANGL)=431.377 | | E(IMPR)=179.263 E(VDW )=13.396 E(CDIH)=25.259 E(NOE )=24.801 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1731.950 E(kin)=775.563 temperature=967.240 | | Etotal =956.387 grad(E)=107.545 E(BOND)=309.033 E(ANGL)=430.208 | | E(IMPR)=155.766 E(VDW )=13.601 E(CDIH)=27.029 E(NOE )=20.750 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1704.052 E(kin)=814.344 temperature=1015.605 | | Etotal =889.708 grad(E)=98.517 E(BOND)=255.438 E(ANGL)=371.418 | | E(IMPR)=197.351 E(VDW )=14.673 E(CDIH)=41.121 E(NOE )=9.707 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1752.664 E(kin)=843.476 temperature=1051.937 | | Etotal =909.188 grad(E)=106.347 E(BOND)=262.999 E(ANGL)=446.024 | | E(IMPR)=119.902 E(VDW )=14.768 E(CDIH)=49.802 E(NOE )=15.693 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1738.276 E(kin)=780.070 temperature=972.860 | | Etotal =958.206 grad(E)=100.678 E(BOND)=316.067 E(ANGL)=395.284 | | E(IMPR)=171.089 E(VDW )=15.086 E(CDIH)=43.829 E(NOE )=16.851 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1710.393 E(kin)=785.490 temperature=979.619 | | Etotal =924.903 grad(E)=100.243 E(BOND)=324.312 E(ANGL)=440.527 | | E(IMPR)=95.929 E(VDW )=14.851 E(CDIH)=40.649 E(NOE )=8.635 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1732.800 E(kin)=852.525 temperature=1063.222 | | Etotal =880.276 grad(E)=97.837 E(BOND)=273.568 E(ANGL)=416.651 | | E(IMPR)=120.979 E(VDW )=14.979 E(CDIH)=43.121 E(NOE )=10.978 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1743.569 E(kin)=761.436 temperature=949.621 | | Etotal =982.133 grad(E)=109.285 E(BOND)=333.920 E(ANGL)=418.354 | | E(IMPR)=164.493 E(VDW )=15.223 E(CDIH)=42.085 E(NOE )=8.058 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1744.456 E(kin)=835.264 temperature=1041.695 | | Etotal =909.192 grad(E)=103.845 E(BOND)=290.840 E(ANGL)=403.654 | | E(IMPR)=149.171 E(VDW )=17.780 E(CDIH)=38.898 E(NOE )=8.849 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1746.990 E(kin)=780.609 temperature=973.532 | | Etotal =966.381 grad(E)=105.521 E(BOND)=308.192 E(ANGL)=436.378 | | E(IMPR)=140.593 E(VDW )=18.036 E(CDIH)=48.325 E(NOE )=14.858 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1739.887 E(kin)=812.601 temperature=1013.432 | | Etotal =927.285 grad(E)=105.898 E(BOND)=279.581 E(ANGL)=424.742 | | E(IMPR)=149.899 E(VDW )=16.871 E(CDIH)=41.446 E(NOE )=14.746 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1706.289 E(kin)=839.044 temperature=1046.410 | | Etotal =867.245 grad(E)=100.327 E(BOND)=292.152 E(ANGL)=396.137 | | E(IMPR)=111.062 E(VDW )=16.790 E(CDIH)=34.451 E(NOE )=16.653 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1736.348 E(kin)=756.515 temperature=943.483 | | Etotal =979.834 grad(E)=107.228 E(BOND)=340.080 E(ANGL)=422.210 | | E(IMPR)=157.022 E(VDW )=16.159 E(CDIH)=30.749 E(NOE )=13.614 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1721.180 E(kin)=752.613 temperature=938.618 | | Etotal =968.567 grad(E)=104.667 E(BOND)=330.711 E(ANGL)=459.788 | | E(IMPR)=102.813 E(VDW )=16.709 E(CDIH)=39.975 E(NOE )=18.571 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1711.797 E(kin)=764.386 temperature=953.300 | | Etotal =947.411 grad(E)=102.105 E(BOND)=286.839 E(ANGL)=432.824 | | E(IMPR)=162.728 E(VDW )=17.014 E(CDIH)=35.038 E(NOE )=12.969 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1727.160 E(kin)=818.145 temperature=1020.346 | | Etotal =909.014 grad(E)=99.149 E(BOND)=260.294 E(ANGL)=467.007 | | E(IMPR)=112.515 E(VDW )=15.581 E(CDIH)=35.017 E(NOE )=18.601 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1695.456 E(kin)=826.055 temperature=1030.211 | | Etotal =869.400 grad(E)=95.495 E(BOND)=289.053 E(ANGL)=417.381 | | E(IMPR)=94.344 E(VDW )=15.863 E(CDIH)=31.060 E(NOE )=21.699 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1730.080 E(kin)=738.494 temperature=921.009 | | Etotal =991.586 grad(E)=105.072 E(BOND)=350.569 E(ANGL)=429.786 | | E(IMPR)=145.357 E(VDW )=16.864 E(CDIH)=26.448 E(NOE )=22.561 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1718.466 E(kin)=777.284 temperature=969.386 | | Etotal =941.182 grad(E)=97.747 E(BOND)=364.197 E(ANGL)=387.384 | | E(IMPR)=110.936 E(VDW )=16.974 E(CDIH)=32.733 E(NOE )=28.957 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1736.965 E(kin)=835.508 temperature=1042.000 | | Etotal =901.457 grad(E)=99.360 E(BOND)=292.176 E(ANGL)=427.091 | | E(IMPR)=114.947 E(VDW )=16.642 E(CDIH)=29.536 E(NOE )=21.065 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1735.997 E(kin)=795.896 temperature=992.598 | | Etotal =940.101 grad(E)=103.240 E(BOND)=311.809 E(ANGL)=436.324 | | E(IMPR)=122.585 E(VDW )=17.344 E(CDIH)=34.429 E(NOE )=17.611 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1717.825 E(kin)=840.918 temperature=1048.746 | | Etotal =876.907 grad(E)=96.959 E(BOND)=299.825 E(ANGL)=390.913 | | E(IMPR)=118.089 E(VDW )=17.284 E(CDIH)=36.603 E(NOE )=14.192 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1732.573 E(kin)=755.003 temperature=941.599 | | Etotal =977.569 grad(E)=101.866 E(BOND)=340.631 E(ANGL)=437.794 | | E(IMPR)=133.653 E(VDW )=16.819 E(CDIH)=33.116 E(NOE )=15.557 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1708.659 E(kin)=801.540 temperature=999.636 | | Etotal =907.119 grad(E)=98.626 E(BOND)=300.839 E(ANGL)=427.385 | | E(IMPR)=119.585 E(VDW )=17.186 E(CDIH)=28.265 E(NOE )=13.859 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1688.688 E(kin)=848.676 temperature=1058.421 | | Etotal =840.012 grad(E)=93.161 E(BOND)=278.873 E(ANGL)=395.554 | | E(IMPR)=100.752 E(VDW )=18.098 E(CDIH)=30.648 E(NOE )=16.087 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1711.830 E(kin)=818.110 temperature=1020.302 | | Etotal =893.720 grad(E)=95.334 E(BOND)=312.345 E(ANGL)=401.230 | | E(IMPR)=107.952 E(VDW )=20.485 E(CDIH)=30.095 E(NOE )=21.613 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1711.243 E(kin)=768.988 temperature=959.039 | | Etotal =942.255 grad(E)=98.971 E(BOND)=330.543 E(ANGL)=433.957 | | E(IMPR)=112.385 E(VDW )=18.856 E(CDIH)=30.099 E(NOE )=16.415 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1714.087 E(kin)=784.580 temperature=978.484 | | Etotal =929.508 grad(E)=101.346 E(BOND)=306.751 E(ANGL)=414.677 | | E(IMPR)=134.410 E(VDW )=17.998 E(CDIH)=27.042 E(NOE )=28.631 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1730.296 E(kin)=844.054 temperature=1052.658 | | Etotal =886.242 grad(E)=98.184 E(BOND)=277.404 E(ANGL)=449.328 | | E(IMPR)=97.437 E(VDW )=16.661 E(CDIH)=32.811 E(NOE )=12.602 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1714.234 E(kin)=814.680 temperature=1016.023 | | Etotal =899.554 grad(E)=98.446 E(BOND)=299.738 E(ANGL)=406.278 | | E(IMPR)=128.381 E(VDW )=16.992 E(CDIH)=34.103 E(NOE )=14.062 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1703.730 E(kin)=791.298 temperature=986.864 | | Etotal =912.431 grad(E)=97.887 E(BOND)=344.609 E(ANGL)=389.104 | | E(IMPR)=115.861 E(VDW )=15.920 E(CDIH)=28.740 E(NOE )=18.197 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1731.930 E(kin)=783.502 temperature=977.140 | | Etotal =948.428 grad(E)=101.756 E(BOND)=316.301 E(ANGL)=437.510 | | E(IMPR)=131.704 E(VDW )=15.607 E(CDIH)=28.521 E(NOE )=18.786 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1708.873 E(kin)=816.417 temperature=1018.190 | | Etotal =892.456 grad(E)=98.087 E(BOND)=319.838 E(ANGL)=387.717 | | E(IMPR)=111.364 E(VDW )=15.553 E(CDIH)=29.147 E(NOE )=28.837 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1703.141 E(kin)=833.698 temperature=1039.743 | | Etotal =869.442 grad(E)=93.541 E(BOND)=275.830 E(ANGL)=434.455 | | E(IMPR)=87.687 E(VDW )=16.753 E(CDIH)=33.415 E(NOE )=21.302 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1721.600 E(kin)=809.920 temperature=1010.087 | | Etotal =911.680 grad(E)=98.640 E(BOND)=302.070 E(ANGL)=417.069 | | E(IMPR)=126.974 E(VDW )=16.651 E(CDIH)=33.849 E(NOE )=15.067 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1730.845 E(kin)=774.656 temperature=966.108 | | Etotal =956.188 grad(E)=102.216 E(BOND)=346.931 E(ANGL)=425.673 | | E(IMPR)=115.107 E(VDW )=17.595 E(CDIH)=36.716 E(NOE )=14.167 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1715.575 E(kin)=800.512 temperature=998.355 | | Etotal =915.063 grad(E)=96.904 E(BOND)=318.567 E(ANGL)=442.081 | | E(IMPR)=92.051 E(VDW )=17.257 E(CDIH)=35.372 E(NOE )=9.735 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1712.677 E(kin)=826.290 temperature=1030.504 | | Etotal =886.386 grad(E)=98.851 E(BOND)=292.800 E(ANGL)=422.821 | | E(IMPR)=114.116 E(VDW )=16.748 E(CDIH)=30.605 E(NOE )=9.297 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1709.295 E(kin)=830.935 temperature=1036.296 | | Etotal =878.361 grad(E)=93.338 E(BOND)=285.106 E(ANGL)=419.906 | | E(IMPR)=102.291 E(VDW )=16.077 E(CDIH)=32.722 E(NOE )=22.259 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1706.059 E(kin)=788.875 temperature=983.841 | | Etotal =917.184 grad(E)=96.398 E(BOND)=324.009 E(ANGL)=418.347 | | E(IMPR)=113.962 E(VDW )=15.591 E(CDIH)=29.887 E(NOE )=15.388 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1701.167 E(kin)=827.953 temperature=1032.577 | | Etotal =873.214 grad(E)=97.444 E(BOND)=276.682 E(ANGL)=432.929 | | E(IMPR)=103.641 E(VDW )=15.413 E(CDIH)=26.508 E(NOE )=18.040 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1704.191 E(kin)=808.669 temperature=1008.527 | | Etotal =895.522 grad(E)=99.016 E(BOND)=274.828 E(ANGL)=450.608 | | E(IMPR)=112.904 E(VDW )=15.055 E(CDIH)=23.105 E(NOE )=19.023 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1704.647 E(kin)=846.059 temperature=1055.158 | | Etotal =858.588 grad(E)=94.386 E(BOND)=303.646 E(ANGL)=372.815 | | E(IMPR)=116.676 E(VDW )=16.753 E(CDIH)=26.904 E(NOE )=21.794 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1722.367 E(kin)=856.228 temperature=1067.840 | | Etotal =866.140 grad(E)=92.333 E(BOND)=262.245 E(ANGL)=419.988 | | E(IMPR)=120.839 E(VDW )=16.733 E(CDIH)=27.854 E(NOE )=18.479 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1701.421 E(kin)=741.448 temperature=924.694 | | Etotal =959.972 grad(E)=98.841 E(BOND)=308.380 E(ANGL)=462.599 | | E(IMPR)=129.260 E(VDW )=16.387 E(CDIH)=23.109 E(NOE )=20.238 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1699.328 E(kin)=810.111 temperature=1010.326 | | Etotal =889.217 grad(E)=97.970 E(BOND)=310.251 E(ANGL)=419.887 | | E(IMPR)=96.976 E(VDW )=15.428 E(CDIH)=24.659 E(NOE )=22.016 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1689.946 E(kin)=834.788 temperature=1041.101 | | Etotal =855.158 grad(E)=97.557 E(BOND)=293.355 E(ANGL)=389.667 | | E(IMPR)=120.136 E(VDW )=16.753 E(CDIH)=24.202 E(NOE )=11.046 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1693.860 E(kin)=776.599 temperature=968.532 | | Etotal =917.261 grad(E)=100.206 E(BOND)=304.037 E(ANGL)=423.300 | | E(IMPR)=124.351 E(VDW )=19.354 E(CDIH)=29.927 E(NOE )=16.291 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1720.413 E(kin)=790.851 temperature=986.305 | | Etotal =929.562 grad(E)=98.126 E(BOND)=286.319 E(ANGL)=436.620 | | E(IMPR)=125.576 E(VDW )=21.322 E(CDIH)=30.246 E(NOE )=29.479 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1721.073 E(kin)=796.020 temperature=992.752 | | Etotal =925.053 grad(E)=100.037 E(BOND)=272.748 E(ANGL)=452.215 | | E(IMPR)=134.360 E(VDW )=22.378 E(CDIH)=30.312 E(NOE )=13.041 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1740.741 E(kin)=777.966 temperature=970.237 | | Etotal =962.775 grad(E)=102.708 E(BOND)=297.731 E(ANGL)=459.709 | | E(IMPR)=127.243 E(VDW )=22.743 E(CDIH)=36.105 E(NOE )=19.244 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1752.815 E(kin)=774.095 temperature=965.409 | | Etotal =978.720 grad(E)=105.153 E(BOND)=305.006 E(ANGL)=456.167 | | E(IMPR)=138.728 E(VDW )=24.022 E(CDIH)=33.575 E(NOE )=21.222 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1746.310 E(kin)=796.134 temperature=992.895 | | Etotal =950.176 grad(E)=102.653 E(BOND)=296.926 E(ANGL)=448.182 | | E(IMPR)=123.710 E(VDW )=25.690 E(CDIH)=34.037 E(NOE )=21.631 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1750.971 E(kin)=722.872 temperature=901.526 | | Etotal =1028.098 grad(E)=108.161 E(BOND)=379.744 E(ANGL)=452.831 | | E(IMPR)=120.935 E(VDW )=26.754 E(CDIH)=32.109 E(NOE )=15.724 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1741.905 E(kin)=799.779 temperature=997.440 | | Etotal =942.126 grad(E)=102.044 E(BOND)=293.914 E(ANGL)=459.962 | | E(IMPR)=110.234 E(VDW )=23.642 E(CDIH)=30.850 E(NOE )=23.524 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1747.717 E(kin)=819.417 temperature=1021.931 | | Etotal =928.300 grad(E)=104.717 E(BOND)=343.857 E(ANGL)=391.143 | | E(IMPR)=118.666 E(VDW )=23.684 E(CDIH)=36.504 E(NOE )=14.446 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1739.062 E(kin)=792.555 temperature=988.431 | | Etotal =946.507 grad(E)=104.911 E(BOND)=355.692 E(ANGL)=401.804 | | E(IMPR)=113.901 E(VDW )=21.944 E(CDIH)=37.452 E(NOE )=15.714 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1737.607 E(kin)=751.961 temperature=937.804 | | Etotal =985.646 grad(E)=106.176 E(BOND)=332.685 E(ANGL)=460.696 | | E(IMPR)=113.079 E(VDW )=19.778 E(CDIH)=37.557 E(NOE )=21.851 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1716.600 E(kin)=851.890 temperature=1062.430 | | Etotal =864.710 grad(E)=97.028 E(BOND)=282.464 E(ANGL)=386.496 | | E(IMPR)=129.311 E(VDW )=20.436 E(CDIH)=30.462 E(NOE )=15.541 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1709.091 E(kin)=850.557 temperature=1060.768 | | Etotal =858.534 grad(E)=98.652 E(BOND)=304.461 E(ANGL)=373.990 | | E(IMPR)=110.224 E(VDW )=21.078 E(CDIH)=31.011 E(NOE )=17.771 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1703.701 E(kin)=779.682 temperature=972.376 | | Etotal =924.019 grad(E)=101.746 E(BOND)=282.500 E(ANGL)=469.785 | | E(IMPR)=107.287 E(VDW )=19.548 E(CDIH)=32.295 E(NOE )=12.604 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1727.667 E(kin)=802.242 temperature=1000.512 | | Etotal =925.425 grad(E)=101.306 E(BOND)=295.739 E(ANGL)=422.182 | | E(IMPR)=136.292 E(VDW )=18.597 E(CDIH)=32.797 E(NOE )=19.818 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1728.873 E(kin)=778.495 temperature=970.895 | | Etotal =950.378 grad(E)=104.379 E(BOND)=304.660 E(ANGL)=463.895 | | E(IMPR)=104.237 E(VDW )=19.655 E(CDIH)=36.117 E(NOE )=21.814 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1731.104 E(kin)=774.258 temperature=965.612 | | Etotal =956.846 grad(E)=103.423 E(BOND)=340.696 E(ANGL)=401.597 | | E(IMPR)=126.134 E(VDW )=19.137 E(CDIH)=46.939 E(NOE )=22.344 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1722.664 E(kin)=800.236 temperature=998.011 | | Etotal =922.428 grad(E)=99.367 E(BOND)=279.673 E(ANGL)=443.859 | | E(IMPR)=111.460 E(VDW )=18.268 E(CDIH)=47.969 E(NOE )=21.198 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1721.969 E(kin)=839.635 temperature=1047.146 | | Etotal =882.334 grad(E)=95.601 E(BOND)=316.985 E(ANGL)=412.565 | | E(IMPR)=79.132 E(VDW )=17.360 E(CDIH)=33.692 E(NOE )=22.599 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1717.484 E(kin)=746.781 temperature=931.344 | | Etotal =970.703 grad(E)=102.686 E(BOND)=353.080 E(ANGL)=459.605 | | E(IMPR)=83.008 E(VDW )=17.701 E(CDIH)=32.180 E(NOE )=25.129 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1733.380 E(kin)=840.170 temperature=1047.813 | | Etotal =893.211 grad(E)=102.312 E(BOND)=270.983 E(ANGL)=435.271 | | E(IMPR)=114.758 E(VDW )=19.088 E(CDIH)=30.539 E(NOE )=22.571 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1711.043 E(kin)=809.252 temperature=1009.254 | | Etotal =901.791 grad(E)=96.975 E(BOND)=282.235 E(ANGL)=430.033 | | E(IMPR)=121.390 E(VDW )=18.198 E(CDIH)=31.704 E(NOE )=18.233 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1732.679 E(kin)=789.959 temperature=985.194 | | Etotal =942.720 grad(E)=102.156 E(BOND)=326.469 E(ANGL)=431.218 | | E(IMPR)=107.745 E(VDW )=18.909 E(CDIH)=33.914 E(NOE )=24.464 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1721.631 E(kin)=841.365 temperature=1049.304 | | Etotal =880.266 grad(E)=100.088 E(BOND)=270.021 E(ANGL)=416.802 | | E(IMPR)=114.574 E(VDW )=20.445 E(CDIH)=38.625 E(NOE )=19.798 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1729.942 E(kin)=794.469 temperature=990.818 | | Etotal =935.472 grad(E)=100.232 E(BOND)=323.582 E(ANGL)=388.509 | | E(IMPR)=136.490 E(VDW )=19.388 E(CDIH)=44.369 E(NOE )=23.134 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1730.226 E(kin)=755.481 temperature=942.194 | | Etotal =974.746 grad(E)=105.243 E(BOND)=311.626 E(ANGL)=470.605 | | E(IMPR)=120.315 E(VDW )=20.444 E(CDIH)=34.939 E(NOE )=16.817 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1733.458 E(kin)=755.684 temperature=942.447 | | Etotal =977.774 grad(E)=102.211 E(BOND)=326.609 E(ANGL)=464.955 | | E(IMPR)=106.141 E(VDW )=20.554 E(CDIH)=42.494 E(NOE )=17.021 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1720.301 E(kin)=830.888 temperature=1036.237 | | Etotal =889.413 grad(E)=97.550 E(BOND)=308.123 E(ANGL)=418.510 | | E(IMPR)=91.460 E(VDW )=18.742 E(CDIH)=39.124 E(NOE )=13.453 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1734.759 E(kin)=806.172 temperature=1005.413 | | Etotal =928.587 grad(E)=100.784 E(BOND)=294.789 E(ANGL)=436.909 | | E(IMPR)=125.465 E(VDW )=16.775 E(CDIH)=34.905 E(NOE )=19.744 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1699.282 E(kin)=784.232 temperature=978.051 | | Etotal =915.050 grad(E)=100.463 E(BOND)=290.029 E(ANGL)=446.295 | | E(IMPR)=113.421 E(VDW )=16.613 E(CDIH)=31.523 E(NOE )=17.171 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1729.575 E(kin)=807.277 temperature=1006.791 | | Etotal =922.298 grad(E)=103.781 E(BOND)=302.284 E(ANGL)=412.076 | | E(IMPR)=142.615 E(VDW )=15.464 E(CDIH)=38.963 E(NOE )=10.895 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1737.882 E(kin)=763.626 temperature=952.352 | | Etotal =974.256 grad(E)=104.585 E(BOND)=304.954 E(ANGL)=454.719 | | E(IMPR)=143.507 E(VDW )=16.311 E(CDIH)=33.116 E(NOE )=21.649 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1736.219 E(kin)=784.493 temperature=978.377 | | Etotal =951.726 grad(E)=103.461 E(BOND)=310.184 E(ANGL)=439.860 | | E(IMPR)=126.534 E(VDW )=15.357 E(CDIH)=32.457 E(NOE )=27.334 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1762.839 E(kin)=767.383 temperature=957.038 | | Etotal =995.456 grad(E)=106.913 E(BOND)=315.559 E(ANGL)=477.900 | | E(IMPR)=135.580 E(VDW )=15.950 E(CDIH)=29.484 E(NOE )=20.982 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1734.797 E(kin)=770.356 temperature=960.746 | | Etotal =964.441 grad(E)=101.712 E(BOND)=364.427 E(ANGL)=424.484 | | E(IMPR)=107.561 E(VDW )=16.458 E(CDIH)=31.001 E(NOE )=20.510 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1735.187 E(kin)=797.251 temperature=994.287 | | Etotal =937.936 grad(E)=101.423 E(BOND)=341.481 E(ANGL)=395.979 | | E(IMPR)=128.359 E(VDW )=16.144 E(CDIH)=33.040 E(NOE )=22.933 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1709.201 E(kin)=755.067 temperature=941.678 | | Etotal =954.134 grad(E)=105.564 E(BOND)=283.514 E(ANGL)=490.771 | | E(IMPR)=113.950 E(VDW )=14.218 E(CDIH)=27.150 E(NOE )=24.532 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1720.975 E(kin)=748.339 temperature=933.288 | | Etotal =972.636 grad(E)=104.747 E(BOND)=313.976 E(ANGL)=477.444 | | E(IMPR)=120.389 E(VDW )=13.340 E(CDIH)=31.972 E(NOE )=15.514 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1714.877 E(kin)=841.013 temperature=1048.865 | | Etotal =873.864 grad(E)=96.444 E(BOND)=306.837 E(ANGL)=372.445 | | E(IMPR)=122.177 E(VDW )=12.997 E(CDIH)=37.989 E(NOE )=21.420 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1722.117 E(kin)=789.007 temperature=984.006 | | Etotal =933.110 grad(E)=100.904 E(BOND)=341.846 E(ANGL)=399.956 | | E(IMPR)=125.091 E(VDW )=13.023 E(CDIH)=40.553 E(NOE )=12.641 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1711.575 E(kin)=862.235 temperature=1075.331 | | Etotal =849.340 grad(E)=92.255 E(BOND)=304.121 E(ANGL)=384.283 | | E(IMPR)=89.342 E(VDW )=12.659 E(CDIH)=41.751 E(NOE )=17.184 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1730.676 E(kin)=835.710 temperature=1042.252 | | Etotal =894.966 grad(E)=100.541 E(BOND)=305.349 E(ANGL)=399.294 | | E(IMPR)=116.784 E(VDW )=13.342 E(CDIH)=41.801 E(NOE )=18.395 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1739.143 E(kin)=814.599 temperature=1015.922 | | Etotal =924.544 grad(E)=99.640 E(BOND)=283.316 E(ANGL)=456.173 | | E(IMPR)=114.859 E(VDW )=14.199 E(CDIH)=38.094 E(NOE )=17.903 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1723.129 E(kin)=790.600 temperature=985.993 | | Etotal =932.528 grad(E)=99.708 E(BOND)=329.748 E(ANGL)=427.401 | | E(IMPR)=112.749 E(VDW )=13.093 E(CDIH)=35.235 E(NOE )=14.302 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1696.808 E(kin)=754.909 temperature=941.481 | | Etotal =941.898 grad(E)=99.259 E(BOND)=305.105 E(ANGL)=433.229 | | E(IMPR)=140.970 E(VDW )=14.564 E(CDIH)=29.474 E(NOE )=18.557 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1705.433 E(kin)=802.163 temperature=1000.414 | | Etotal =903.270 grad(E)=97.074 E(BOND)=277.602 E(ANGL)=417.928 | | E(IMPR)=140.079 E(VDW )=14.357 E(CDIH)=27.558 E(NOE )=25.747 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1716.391 E(kin)=803.565 temperature=1002.162 | | Etotal =912.826 grad(E)=98.523 E(BOND)=330.829 E(ANGL)=410.507 | | E(IMPR)=111.169 E(VDW )=15.448 E(CDIH)=28.176 E(NOE )=16.697 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1701.128 E(kin)=787.849 temperature=982.562 | | Etotal =913.279 grad(E)=97.079 E(BOND)=310.042 E(ANGL)=415.235 | | E(IMPR)=118.299 E(VDW )=15.974 E(CDIH)=26.202 E(NOE )=27.525 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1719.348 E(kin)=807.769 temperature=1007.404 | | Etotal =911.579 grad(E)=99.168 E(BOND)=320.714 E(ANGL)=413.722 | | E(IMPR)=112.155 E(VDW )=17.727 E(CDIH)=28.243 E(NOE )=19.019 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1738.130 E(kin)=766.217 temperature=955.584 | | Etotal =971.913 grad(E)=104.131 E(BOND)=335.875 E(ANGL)=426.954 | | E(IMPR)=124.904 E(VDW )=17.609 E(CDIH)=38.376 E(NOE )=28.195 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1741.298 E(kin)=761.977 temperature=950.296 | | Etotal =979.320 grad(E)=104.042 E(BOND)=318.041 E(ANGL)=440.956 | | E(IMPR)=141.623 E(VDW )=16.430 E(CDIH)=34.776 E(NOE )=27.493 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1735.195 E(kin)=826.547 temperature=1030.824 | | Etotal =908.647 grad(E)=98.198 E(BOND)=298.102 E(ANGL)=421.030 | | E(IMPR)=119.209 E(VDW )=15.812 E(CDIH)=32.727 E(NOE )=21.768 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1718.909 E(kin)=756.475 temperature=943.434 | | Etotal =962.434 grad(E)=100.644 E(BOND)=315.113 E(ANGL)=434.797 | | E(IMPR)=151.106 E(VDW )=15.404 E(CDIH)=30.959 E(NOE )=15.055 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1711.940 E(kin)=850.601 temperature=1060.823 | | Etotal =861.338 grad(E)=97.181 E(BOND)=315.528 E(ANGL)=359.452 | | E(IMPR)=118.428 E(VDW )=15.765 E(CDIH)=32.575 E(NOE )=19.590 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1730.521 E(kin)=759.004 temperature=946.587 | | Etotal =971.518 grad(E)=102.149 E(BOND)=303.658 E(ANGL)=460.842 | | E(IMPR)=143.871 E(VDW )=15.328 E(CDIH)=31.584 E(NOE )=16.235 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1726.951 E(kin)=839.031 temperature=1046.393 | | Etotal =887.920 grad(E)=101.247 E(BOND)=287.961 E(ANGL)=415.936 | | E(IMPR)=115.335 E(VDW )=15.951 E(CDIH)=27.589 E(NOE )=25.148 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1713.450 E(kin)=857.159 temperature=1069.001 | | Etotal =856.291 grad(E)=95.036 E(BOND)=261.336 E(ANGL)=419.463 | | E(IMPR)=106.734 E(VDW )=16.552 E(CDIH)=25.680 E(NOE )=26.526 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1708.737 E(kin)=837.700 temperature=1044.733 | | Etotal =871.037 grad(E)=96.994 E(BOND)=285.780 E(ANGL)=397.708 | | E(IMPR)=121.885 E(VDW )=18.162 E(CDIH)=23.345 E(NOE )=24.158 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1739.994 E(kin)=777.359 temperature=969.480 | | Etotal =962.635 grad(E)=103.120 E(BOND)=300.110 E(ANGL)=457.697 | | E(IMPR)=135.782 E(VDW )=18.952 E(CDIH)=29.454 E(NOE )=20.640 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1721.375 E(kin)=797.360 temperature=994.423 | | Etotal =924.015 grad(E)=101.380 E(BOND)=297.077 E(ANGL)=417.779 | | E(IMPR)=132.227 E(VDW )=18.851 E(CDIH)=28.272 E(NOE )=29.809 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1713.988 E(kin)=797.734 temperature=994.890 | | Etotal =916.253 grad(E)=97.240 E(BOND)=308.310 E(ANGL)=423.586 | | E(IMPR)=119.481 E(VDW )=17.465 E(CDIH)=23.985 E(NOE )=23.427 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1686.581 E(kin)=819.485 temperature=1022.016 | | Etotal =867.097 grad(E)=96.695 E(BOND)=300.451 E(ANGL)=409.355 | | E(IMPR)=92.731 E(VDW )=16.281 E(CDIH)=21.525 E(NOE )=26.753 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1678.132 E(kin)=839.991 temperature=1047.590 | | Etotal =838.141 grad(E)=93.884 E(BOND)=271.246 E(ANGL)=406.032 | | E(IMPR)=98.324 E(VDW )=15.310 E(CDIH)=25.869 E(NOE )=21.360 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1688.438 E(kin)=773.987 temperature=965.274 | | Etotal =914.451 grad(E)=100.438 E(BOND)=286.072 E(ANGL)=435.777 | | E(IMPR)=128.136 E(VDW )=16.016 E(CDIH)=28.245 E(NOE )=20.204 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1721.133 E(kin)=760.124 temperature=947.985 | | Etotal =961.009 grad(E)=101.254 E(BOND)=304.163 E(ANGL)=480.822 | | E(IMPR)=118.909 E(VDW )=16.313 E(CDIH)=28.675 E(NOE )=12.127 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1707.989 E(kin)=767.040 temperature=956.610 | | Etotal =940.949 grad(E)=101.155 E(BOND)=334.078 E(ANGL)=434.782 | | E(IMPR)=115.187 E(VDW )=14.406 E(CDIH)=24.239 E(NOE )=18.258 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1685.659 E(kin)=813.165 temperature=1014.135 | | Etotal =872.494 grad(E)=96.132 E(BOND)=288.343 E(ANGL)=420.727 | | E(IMPR)=113.317 E(VDW )=14.253 E(CDIH)=23.347 E(NOE )=12.508 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1683.828 E(kin)=813.068 temperature=1014.013 | | Etotal =870.760 grad(E)=94.370 E(BOND)=292.931 E(ANGL)=413.911 | | E(IMPR)=110.076 E(VDW )=15.290 E(CDIH)=24.823 E(NOE )=13.729 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1706.601 E(kin)=799.782 temperature=997.443 | | Etotal =906.819 grad(E)=98.753 E(BOND)=266.660 E(ANGL)=463.754 | | E(IMPR)=102.161 E(VDW )=16.704 E(CDIH)=29.904 E(NOE )=27.636 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1713.782 E(kin)=788.720 temperature=983.647 | | Etotal =925.063 grad(E)=103.479 E(BOND)=302.534 E(ANGL)=432.280 | | E(IMPR)=123.961 E(VDW )=15.402 E(CDIH)=28.174 E(NOE )=22.712 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1708.284 E(kin)=771.443 temperature=962.101 | | Etotal =936.841 grad(E)=103.209 E(BOND)=360.127 E(ANGL)=402.317 | | E(IMPR)=106.792 E(VDW )=15.497 E(CDIH)=29.776 E(NOE )=22.332 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1711.672 E(kin)=837.533 temperature=1044.525 | | Etotal =874.138 grad(E)=96.025 E(BOND)=300.263 E(ANGL)=409.908 | | E(IMPR)=93.840 E(VDW )=15.534 E(CDIH)=29.737 E(NOE )=24.856 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1728.383 E(kin)=765.773 temperature=955.029 | | Etotal =962.610 grad(E)=105.058 E(BOND)=337.172 E(ANGL)=440.088 | | E(IMPR)=117.264 E(VDW )=14.938 E(CDIH)=33.346 E(NOE )=19.803 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1746.095 E(kin)=771.629 temperature=962.333 | | Etotal =974.466 grad(E)=112.001 E(BOND)=319.207 E(ANGL)=452.663 | | E(IMPR)=135.903 E(VDW )=15.399 E(CDIH)=35.856 E(NOE )=15.437 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1726.217 E(kin)=742.335 temperature=925.799 | | Etotal =983.882 grad(E)=109.646 E(BOND)=354.066 E(ANGL)=426.766 | | E(IMPR)=131.502 E(VDW )=15.866 E(CDIH)=34.174 E(NOE )=21.507 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1720.319 E(kin)=800.646 temperature=998.521 | | Etotal =919.674 grad(E)=100.325 E(BOND)=295.867 E(ANGL)=430.727 | | E(IMPR)=123.091 E(VDW )=15.338 E(CDIH)=28.919 E(NOE )=25.732 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1709.563 E(kin)=819.301 temperature=1021.786 | | Etotal =890.263 grad(E)=100.824 E(BOND)=311.199 E(ANGL)=418.805 | | E(IMPR)=96.556 E(VDW )=13.485 E(CDIH)=31.515 E(NOE )=18.701 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1696.336 E(kin)=838.155 temperature=1045.300 | | Etotal =858.181 grad(E)=96.275 E(BOND)=314.248 E(ANGL)=363.261 | | E(IMPR)=106.790 E(VDW )=13.834 E(CDIH)=35.019 E(NOE )=25.029 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1745.382 E(kin)=822.292 temperature=1025.517 | | Etotal =923.090 grad(E)=101.956 E(BOND)=311.825 E(ANGL)=435.677 | | E(IMPR)=106.028 E(VDW )=13.315 E(CDIH)=32.566 E(NOE )=23.680 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1738.477 E(kin)=828.434 temperature=1033.178 | | Etotal =910.042 grad(E)=102.330 E(BOND)=287.960 E(ANGL)=452.760 | | E(IMPR)=104.898 E(VDW )=13.334 E(CDIH)=34.031 E(NOE )=17.059 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1711.021 E(kin)=826.468 temperature=1030.726 | | Etotal =884.553 grad(E)=97.950 E(BOND)=297.112 E(ANGL)=404.341 | | E(IMPR)=113.620 E(VDW )=13.795 E(CDIH)=32.414 E(NOE )=23.270 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1728.571 E(kin)=786.183 temperature=980.484 | | Etotal =942.388 grad(E)=108.834 E(BOND)=306.441 E(ANGL)=426.236 | | E(IMPR)=143.749 E(VDW )=13.881 E(CDIH)=33.580 E(NOE )=18.501 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1727.160 E(kin)=846.212 temperature=1055.349 | | Etotal =880.948 grad(E)=103.448 E(BOND)=306.656 E(ANGL)=400.607 | | E(IMPR)=118.913 E(VDW )=14.679 E(CDIH)=27.320 E(NOE )=12.773 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1761.350 E(kin)=785.209 temperature=979.269 | | Etotal =976.141 grad(E)=111.973 E(BOND)=284.287 E(ANGL)=442.906 | | E(IMPR)=183.054 E(VDW )=16.448 E(CDIH)=30.494 E(NOE )=18.953 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2989.389 E(kin)=841.999 temperature=1050.094 | | Etotal =2147.390 grad(E)=116.333 E(BOND)=305.629 E(ANGL)=401.944 | | E(IMPR)=103.215 E(VDW )=10.807 E(CDIH)=1304.570 E(NOE )=21.225 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1502.341 E(kin)=738.626 temperature=921.174 | | Etotal =763.715 grad(E)=74.455 E(BOND)=202.077 E(ANGL)=313.225 | | E(IMPR)=87.348 E(VDW )=19.605 E(CDIH)=91.828 E(NOE )=49.631 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969656 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1509.374 E(kin)=738.626 temperature=921.174 | | Etotal =770.747 grad(E)=74.455 E(BOND)=202.077 E(ANGL)=313.225 | | E(IMPR)=87.348 E(VDW )=26.638 E(CDIH)=91.828 E(NOE )=49.631 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1475.737 E(kin)=718.070 temperature=895.537 | | Etotal =757.667 grad(E)=74.563 E(BOND)=186.091 E(ANGL)=342.703 | | E(IMPR)=93.140 E(VDW )=31.643 E(CDIH)=22.865 E(NOE )=81.225 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995041 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1487.026 E(kin)=718.070 temperature=895.537 | | Etotal =768.956 grad(E)=74.566 E(BOND)=186.091 E(ANGL)=342.703 | | E(IMPR)=93.140 E(VDW )=42.932 E(CDIH)=22.865 E(NOE )=81.225 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1439.213 E(kin)=684.354 temperature=853.488 | | Etotal =754.859 grad(E)=77.609 E(BOND)=181.439 E(ANGL)=343.081 | | E(IMPR)=95.860 E(VDW )=15.967 E(CDIH)=36.907 E(NOE )=81.605 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00410 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1444.399 E(kin)=684.354 temperature=853.488 | | Etotal =760.045 grad(E)=77.611 E(BOND)=181.439 E(ANGL)=343.081 | | E(IMPR)=95.860 E(VDW )=21.152 E(CDIH)=36.907 E(NOE )=81.605 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1387.701 E(kin)=647.170 temperature=807.114 | | Etotal =740.531 grad(E)=76.023 E(BOND)=231.952 E(ANGL)=291.381 | | E(IMPR)=83.294 E(VDW )=18.165 E(CDIH)=17.129 E(NOE )=98.610 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00889 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1393.345 E(kin)=647.170 temperature=807.114 | | Etotal =746.175 grad(E)=76.029 E(BOND)=231.952 E(ANGL)=291.381 | | E(IMPR)=83.294 E(VDW )=23.809 E(CDIH)=17.129 E(NOE )=98.610 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1307.509 E(kin)=611.944 temperature=763.183 | | Etotal =695.565 grad(E)=74.587 E(BOND)=180.486 E(ANGL)=313.314 | | E(IMPR)=79.609 E(VDW )=30.857 E(CDIH)=20.388 E(NOE )=70.909 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01758 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1317.686 E(kin)=611.944 temperature=763.183 | | Etotal =705.742 grad(E)=74.592 E(BOND)=180.486 E(ANGL)=313.314 | | E(IMPR)=79.609 E(VDW )=41.034 E(CDIH)=20.388 E(NOE )=70.909 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1228.504 E(kin)=546.174 temperature=681.158 | | Etotal =682.331 grad(E)=76.366 E(BOND)=175.927 E(ANGL)=302.109 | | E(IMPR)=71.908 E(VDW )=24.782 E(CDIH)=63.408 E(NOE )=44.196 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973083 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1235.952 E(kin)=546.174 temperature=681.158 | | Etotal =689.778 grad(E)=76.369 E(BOND)=175.927 E(ANGL)=302.109 | | E(IMPR)=71.908 E(VDW )=32.229 E(CDIH)=63.408 E(NOE )=44.196 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1153.297 E(kin)=546.873 temperature=682.029 | | Etotal =606.425 grad(E)=70.473 E(BOND)=174.270 E(ANGL)=255.043 | | E(IMPR)=70.116 E(VDW )=27.724 E(CDIH)=34.164 E(NOE )=45.108 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04928 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1161.382 E(kin)=546.873 temperature=682.029 | | Etotal =614.510 grad(E)=70.478 E(BOND)=174.270 E(ANGL)=255.043 | | E(IMPR)=70.116 E(VDW )=35.808 E(CDIH)=34.164 E(NOE )=45.108 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1094.269 E(kin)=482.250 temperature=601.436 | | Etotal =612.018 grad(E)=71.891 E(BOND)=161.482 E(ANGL)=264.093 | | E(IMPR)=64.132 E(VDW )=33.347 E(CDIH)=34.218 E(NOE )=54.745 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00239 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1103.883 E(kin)=482.250 temperature=601.436 | | Etotal =621.632 grad(E)=71.898 E(BOND)=161.482 E(ANGL)=264.093 | | E(IMPR)=64.132 E(VDW )=42.962 E(CDIH)=34.218 E(NOE )=54.745 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1003.995 E(kin)=451.957 temperature=563.656 | | Etotal =552.037 grad(E)=70.447 E(BOND)=162.069 E(ANGL)=221.003 | | E(IMPR)=55.451 E(VDW )=34.137 E(CDIH)=27.184 E(NOE )=52.193 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02483 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1012.712 E(kin)=451.957 temperature=563.656 | | Etotal =560.755 grad(E)=70.456 E(BOND)=162.069 E(ANGL)=221.003 | | E(IMPR)=55.451 E(VDW )=42.855 E(CDIH)=27.184 E(NOE )=52.193 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=941.287 E(kin)=395.678 temperature=493.468 | | Etotal =545.609 grad(E)=68.981 E(BOND)=132.996 E(ANGL)=230.177 | | E(IMPR)=62.103 E(VDW )=41.143 E(CDIH)=14.317 E(NOE )=64.874 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986936 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=952.190 E(kin)=395.678 temperature=493.468 | | Etotal =556.512 grad(E)=69.001 E(BOND)=132.996 E(ANGL)=230.177 | | E(IMPR)=62.103 E(VDW )=52.046 E(CDIH)=14.317 E(NOE )=64.874 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=837.135 E(kin)=351.550 temperature=438.433 | | Etotal =485.585 grad(E)=63.262 E(BOND)=146.592 E(ANGL)=177.969 | | E(IMPR)=49.907 E(VDW )=29.203 E(CDIH)=14.374 E(NOE )=67.540 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974296 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=842.528 E(kin)=351.550 temperature=438.433 | | Etotal =490.978 grad(E)=63.260 E(BOND)=146.592 E(ANGL)=177.969 | | E(IMPR)=49.907 E(VDW )=34.596 E(CDIH)=14.374 E(NOE )=67.540 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=788.259 E(kin)=301.198 temperature=375.638 | | Etotal =487.061 grad(E)=63.001 E(BOND)=137.424 E(ANGL)=182.208 | | E(IMPR)=52.945 E(VDW )=32.480 E(CDIH)=13.167 E(NOE )=68.837 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.939094 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=794.909 E(kin)=301.198 temperature=375.638 | | Etotal =493.711 grad(E)=63.013 E(BOND)=137.424 E(ANGL)=182.208 | | E(IMPR)=52.945 E(VDW )=39.130 E(CDIH)=13.167 E(NOE )=68.837 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=684.530 E(kin)=295.371 temperature=368.370 | | Etotal =389.159 grad(E)=58.641 E(BOND)=105.027 E(ANGL)=150.153 | | E(IMPR)=38.659 E(VDW )=24.700 E(CDIH)=34.690 E(NOE )=35.930 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05249 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=687.740 E(kin)=295.371 temperature=368.370 | | Etotal =392.369 grad(E)=58.671 E(BOND)=105.027 E(ANGL)=150.153 | | E(IMPR)=38.659 E(VDW )=27.910 E(CDIH)=34.690 E(NOE )=35.930 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=615.170 E(kin)=241.881 temperature=301.660 | | Etotal =373.290 grad(E)=55.806 E(BOND)=75.477 E(ANGL)=153.804 | | E(IMPR)=42.892 E(VDW )=24.739 E(CDIH)=12.648 E(NOE )=63.729 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00553 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=618.107 E(kin)=241.881 temperature=301.660 | | Etotal =376.227 grad(E)=55.821 E(BOND)=75.477 E(ANGL)=153.804 | | E(IMPR)=42.892 E(VDW )=27.676 E(CDIH)=12.648 E(NOE )=63.729 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=514.189 E(kin)=207.434 temperature=258.700 | | Etotal =306.755 grad(E)=48.209 E(BOND)=68.483 E(ANGL)=117.061 | | E(IMPR)=27.163 E(VDW )=14.522 E(CDIH)=16.008 E(NOE )=63.516 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03480 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=513.987 E(kin)=207.434 temperature=258.700 | | Etotal =306.553 grad(E)=48.205 E(BOND)=68.483 E(ANGL)=117.061 | | E(IMPR)=27.163 E(VDW )=14.321 E(CDIH)=16.008 E(NOE )=63.516 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=432.420 E(kin)=164.100 temperature=204.656 | | Etotal =268.320 grad(E)=44.853 E(BOND)=59.318 E(ANGL)=98.586 | | E(IMPR)=21.544 E(VDW )=11.941 E(CDIH)=13.554 E(NOE )=63.378 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02328 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=431.851 E(kin)=164.100 temperature=204.656 | | Etotal =267.751 grad(E)=44.873 E(BOND)=59.318 E(ANGL)=98.586 | | E(IMPR)=21.544 E(VDW )=11.371 E(CDIH)=13.554 E(NOE )=63.378 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=350.947 E(kin)=125.275 temperature=156.236 | | Etotal =225.672 grad(E)=39.507 E(BOND)=42.758 E(ANGL)=82.963 | | E(IMPR)=17.354 E(VDW )=6.758 E(CDIH)=9.567 E(NOE )=66.271 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04158 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=350.164 E(kin)=125.275 temperature=156.236 | | Etotal =224.888 grad(E)=39.513 E(BOND)=42.758 E(ANGL)=82.963 | | E(IMPR)=17.354 E(VDW )=5.975 E(CDIH)=9.567 E(NOE )=66.271 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=269.115 E(kin)=84.442 temperature=105.312 | | Etotal =184.673 grad(E)=32.609 E(BOND)=30.892 E(ANGL)=58.497 | | E(IMPR)=12.236 E(VDW )=5.481 E(CDIH)=13.698 E(NOE )=63.869 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05312 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =143.614 grad(E)=3.560 E(BOND)=5.978 E(ANGL)=25.751 | | E(IMPR)=4.523 E(VDW )=33.009 E(CDIH)=11.589 E(NOE )=62.763 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =136.544 grad(E)=1.647 E(BOND)=5.930 E(ANGL)=23.440 | | E(IMPR)=3.864 E(VDW )=27.951 E(CDIH)=10.497 E(NOE )=64.862 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =133.098 grad(E)=1.816 E(BOND)=5.735 E(ANGL)=21.956 | | E(IMPR)=3.595 E(VDW )=25.331 E(CDIH)=10.103 E(NOE )=66.377 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =130.971 grad(E)=1.132 E(BOND)=5.051 E(ANGL)=20.968 | | E(IMPR)=3.404 E(VDW )=25.169 E(CDIH)=10.301 E(NOE )=66.078 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =129.992 grad(E)=1.089 E(BOND)=5.028 E(ANGL)=20.103 | | E(IMPR)=3.332 E(VDW )=24.749 E(CDIH)=10.821 E(NOE )=65.959 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =129.022 grad(E)=1.327 E(BOND)=4.740 E(ANGL)=19.890 | | E(IMPR)=3.482 E(VDW )=23.713 E(CDIH)=10.463 E(NOE )=66.735 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =128.081 grad(E)=1.031 E(BOND)=4.297 E(ANGL)=19.836 | | E(IMPR)=3.452 E(VDW )=23.379 E(CDIH)=9.605 E(NOE )=67.512 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =127.112 grad(E)=0.849 E(BOND)=4.329 E(ANGL)=19.812 | | E(IMPR)=3.525 E(VDW )=22.625 E(CDIH)=9.766 E(NOE )=67.055 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =126.025 grad(E)=1.130 E(BOND)=4.425 E(ANGL)=19.966 | | E(IMPR)=3.606 E(VDW )=21.823 E(CDIH)=10.233 E(NOE )=65.971 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =125.131 grad(E)=0.863 E(BOND)=4.384 E(ANGL)=20.238 | | E(IMPR)=3.729 E(VDW )=20.942 E(CDIH)=9.959 E(NOE )=65.878 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =124.559 grad(E)=0.818 E(BOND)=4.204 E(ANGL)=20.072 | | E(IMPR)=3.717 E(VDW )=20.678 E(CDIH)=9.646 E(NOE )=66.242 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =124.131 grad(E)=0.763 E(BOND)=4.135 E(ANGL)=19.965 | | E(IMPR)=3.623 E(VDW )=20.907 E(CDIH)=9.602 E(NOE )=65.899 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =123.762 grad(E)=0.690 E(BOND)=4.170 E(ANGL)=19.656 | | E(IMPR)=3.687 E(VDW )=20.860 E(CDIH)=9.674 E(NOE )=65.715 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =123.345 grad(E)=0.657 E(BOND)=4.059 E(ANGL)=19.436 | | E(IMPR)=3.548 E(VDW )=20.766 E(CDIH)=9.645 E(NOE )=65.890 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =123.006 grad(E)=0.687 E(BOND)=4.043 E(ANGL)=19.123 | | E(IMPR)=3.486 E(VDW )=20.762 E(CDIH)=9.954 E(NOE )=65.637 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =122.705 grad(E)=0.479 E(BOND)=4.158 E(ANGL)=18.970 | | E(IMPR)=3.510 E(VDW )=20.537 E(CDIH)=10.236 E(NOE )=65.293 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =122.455 grad(E)=0.525 E(BOND)=4.357 E(ANGL)=19.225 | | E(IMPR)=3.465 E(VDW )=20.533 E(CDIH)=10.053 E(NOE )=64.822 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =122.213 grad(E)=0.527 E(BOND)=4.172 E(ANGL)=19.493 | | E(IMPR)=3.481 E(VDW )=20.499 E(CDIH)=10.122 E(NOE )=64.447 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0001 ----------------------- | Etotal =122.003 grad(E)=0.468 E(BOND)=4.065 E(ANGL)=19.624 | | E(IMPR)=3.548 E(VDW )=20.465 E(CDIH)=10.496 E(NOE )=63.804 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =121.792 grad(E)=0.584 E(BOND)=3.956 E(ANGL)=19.447 | | E(IMPR)=3.499 E(VDW )=20.541 E(CDIH)=10.464 E(NOE )=63.886 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =121.643 grad(E)=0.415 E(BOND)=3.921 E(ANGL)=19.163 | | E(IMPR)=3.437 E(VDW )=20.632 E(CDIH)=10.301 E(NOE )=64.188 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =121.469 grad(E)=0.367 E(BOND)=3.989 E(ANGL)=18.939 | | E(IMPR)=3.503 E(VDW )=20.401 E(CDIH)=10.433 E(NOE )=64.204 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =121.371 grad(E)=0.327 E(BOND)=4.037 E(ANGL)=18.924 | | E(IMPR)=3.461 E(VDW )=20.329 E(CDIH)=10.416 E(NOE )=64.204 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =121.304 grad(E)=0.233 E(BOND)=3.975 E(ANGL)=18.891 | | E(IMPR)=3.403 E(VDW )=20.241 E(CDIH)=10.467 E(NOE )=64.327 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =121.238 grad(E)=0.265 E(BOND)=3.934 E(ANGL)=18.847 | | E(IMPR)=3.383 E(VDW )=20.206 E(CDIH)=10.665 E(NOE )=64.203 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =121.175 grad(E)=0.281 E(BOND)=4.013 E(ANGL)=18.867 | | E(IMPR)=3.401 E(VDW )=20.247 E(CDIH)=10.668 E(NOE )=63.978 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =121.101 grad(E)=0.302 E(BOND)=4.068 E(ANGL)=18.914 | | E(IMPR)=3.432 E(VDW )=20.255 E(CDIH)=10.677 E(NOE )=63.755 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =121.013 grad(E)=0.250 E(BOND)=4.042 E(ANGL)=19.008 | | E(IMPR)=3.422 E(VDW )=20.088 E(CDIH)=10.936 E(NOE )=63.517 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0001 ----------------------- | Etotal =120.955 grad(E)=0.231 E(BOND)=3.998 E(ANGL)=19.010 | | E(IMPR)=3.393 E(VDW )=20.179 E(CDIH)=11.160 E(NOE )=63.214 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =120.892 grad(E)=0.257 E(BOND)=4.011 E(ANGL)=18.929 | | E(IMPR)=3.379 E(VDW )=20.199 E(CDIH)=11.273 E(NOE )=63.102 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =120.828 grad(E)=0.295 E(BOND)=3.993 E(ANGL)=18.732 | | E(IMPR)=3.368 E(VDW )=20.351 E(CDIH)=11.307 E(NOE )=63.076 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =120.756 grad(E)=0.252 E(BOND)=4.055 E(ANGL)=18.766 | | E(IMPR)=3.375 E(VDW )=20.266 E(CDIH)=11.327 E(NOE )=62.965 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =120.699 grad(E)=0.235 E(BOND)=4.128 E(ANGL)=18.711 | | E(IMPR)=3.379 E(VDW )=20.282 E(CDIH)=11.349 E(NOE )=62.850 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =120.640 grad(E)=0.255 E(BOND)=4.085 E(ANGL)=18.699 | | E(IMPR)=3.345 E(VDW )=20.293 E(CDIH)=11.429 E(NOE )=62.788 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =120.602 grad(E)=0.204 E(BOND)=4.030 E(ANGL)=18.756 | | E(IMPR)=3.325 E(VDW )=20.209 E(CDIH)=11.419 E(NOE )=62.863 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =120.557 grad(E)=0.234 E(BOND)=4.072 E(ANGL)=18.720 | | E(IMPR)=3.280 E(VDW )=20.225 E(CDIH)=11.190 E(NOE )=63.070 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =120.504 grad(E)=0.272 E(BOND)=4.040 E(ANGL)=18.673 | | E(IMPR)=3.271 E(VDW )=20.162 E(CDIH)=10.967 E(NOE )=63.390 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =120.452 grad(E)=0.192 E(BOND)=4.019 E(ANGL)=18.606 | | E(IMPR)=3.261 E(VDW )=20.066 E(CDIH)=11.023 E(NOE )=63.477 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =120.398 grad(E)=0.269 E(BOND)=3.910 E(ANGL)=18.637 | | E(IMPR)=3.223 E(VDW )=20.020 E(CDIH)=11.091 E(NOE )=63.517 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =120.347 grad(E)=0.291 E(BOND)=3.910 E(ANGL)=18.669 | | E(IMPR)=3.234 E(VDW )=19.814 E(CDIH)=10.969 E(NOE )=63.751 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.123 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.123 E(NOE)= 43.649 NOEPRI: RMS diff. = 0.089, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.089, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.885713E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.349 Energy= 0.010 C= 1.000 Equil= -70.065 Delta= -5.716 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.879 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.883 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.739 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.73901 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.379152E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.497 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.497112 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.385 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.385332 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_94.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_94.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 95.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.156952336E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.16724 -0.02445 -0.26411 ang. mom. [amu A/ps] : 6591.31027 91514.37520 -16610.61456 kin. ener. [Kcal/mol] : 3.16067 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1625.844 E(kin)=846.316 temperature=1055.478 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1971.221 E(kin)=806.581 temperature=1005.923 | | Etotal =1164.640 grad(E)=58.638 E(BOND)=223.885 E(ANGL)=366.955 | | E(IMPR)=139.683 E(VDW )=11.811 E(CDIH)=138.808 E(NOE )=283.497 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1832.946 E(kin)=787.310 temperature=981.890 | | Etotal =1045.636 grad(E)=57.937 E(BOND)=204.839 E(ANGL)=379.499 | | E(IMPR)=104.530 E(VDW )=14.495 E(CDIH)=121.243 E(NOE )=221.031 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1797.286 E(kin)=807.630 temperature=1007.231 | | Etotal =989.656 grad(E)=57.440 E(BOND)=206.487 E(ANGL)=401.812 | | E(IMPR)=103.007 E(VDW )=17.433 E(CDIH)=112.192 E(NOE )=148.725 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1768.364 E(kin)=784.699 temperature=978.633 | | Etotal =983.665 grad(E)=56.699 E(BOND)=207.655 E(ANGL)=430.851 | | E(IMPR)=93.397 E(VDW )=19.020 E(CDIH)=96.445 E(NOE )=136.297 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1678.673 E(kin)=786.696 temperature=981.124 | | Etotal =891.977 grad(E)=56.324 E(BOND)=191.078 E(ANGL)=353.456 | | E(IMPR)=72.503 E(VDW )=15.540 E(CDIH)=105.731 E(NOE )=153.669 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1683.923 E(kin)=842.643 temperature=1050.898 | | Etotal =841.280 grad(E)=53.749 E(BOND)=188.297 E(ANGL)=286.979 | | E(IMPR)=91.224 E(VDW )=14.066 E(CDIH)=107.075 E(NOE )=153.639 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1680.169 E(kin)=731.639 temperature=912.460 | | Etotal =948.529 grad(E)=57.770 E(BOND)=203.019 E(ANGL)=425.434 | | E(IMPR)=97.510 E(VDW )=14.495 E(CDIH)=95.657 E(NOE )=112.414 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1629.550 E(kin)=761.962 temperature=950.277 | | Etotal =867.588 grad(E)=58.133 E(BOND)=235.131 E(ANGL)=335.968 | | E(IMPR)=65.779 E(VDW )=17.672 E(CDIH)=73.920 E(NOE )=139.117 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1623.801 E(kin)=786.726 temperature=981.162 | | Etotal =837.075 grad(E)=52.755 E(BOND)=193.215 E(ANGL)=339.722 | | E(IMPR)=65.783 E(VDW )=20.136 E(CDIH)=80.806 E(NOE )=137.414 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1697.729 E(kin)=754.042 temperature=940.400 | | Etotal =943.686 grad(E)=57.370 E(BOND)=220.648 E(ANGL)=369.745 | | E(IMPR)=113.410 E(VDW )=19.160 E(CDIH)=83.394 E(NOE )=137.329 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1722.106 E(kin)=825.187 temperature=1029.127 | | Etotal =896.919 grad(E)=53.365 E(BOND)=202.252 E(ANGL)=362.337 | | E(IMPR)=92.849 E(VDW )=18.597 E(CDIH)=81.500 E(NOE )=139.384 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1735.167 E(kin)=797.335 temperature=994.392 | | Etotal =937.833 grad(E)=54.925 E(BOND)=219.263 E(ANGL)=385.744 | | E(IMPR)=112.296 E(VDW )=16.542 E(CDIH)=63.207 E(NOE )=140.782 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1715.173 E(kin)=821.134 temperature=1024.073 | | Etotal =894.038 grad(E)=58.229 E(BOND)=215.406 E(ANGL)=351.831 | | E(IMPR)=115.261 E(VDW )=16.501 E(CDIH)=70.460 E(NOE )=124.579 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1655.496 E(kin)=810.555 temperature=1010.879 | | Etotal =844.941 grad(E)=53.011 E(BOND)=188.748 E(ANGL)=338.523 | | E(IMPR)=79.183 E(VDW )=17.332 E(CDIH)=88.708 E(NOE )=132.447 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1678.388 E(kin)=821.240 temperature=1024.205 | | Etotal =857.148 grad(E)=54.495 E(BOND)=193.288 E(ANGL)=318.225 | | E(IMPR)=92.501 E(VDW )=16.440 E(CDIH)=109.485 E(NOE )=127.208 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1699.461 E(kin)=836.626 temperature=1043.394 | | Etotal =862.835 grad(E)=55.684 E(BOND)=226.902 E(ANGL)=310.263 | | E(IMPR)=71.853 E(VDW )=18.259 E(CDIH)=100.789 E(NOE )=134.769 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1695.304 E(kin)=793.436 temperature=989.530 | | Etotal =901.868 grad(E)=55.052 E(BOND)=193.690 E(ANGL)=382.035 | | E(IMPR)=93.976 E(VDW )=18.963 E(CDIH)=90.653 E(NOE )=122.551 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1708.119 E(kin)=823.472 temperature=1026.989 | | Etotal =884.647 grad(E)=56.455 E(BOND)=221.870 E(ANGL)=344.869 | | E(IMPR)=75.708 E(VDW )=16.813 E(CDIH)=92.260 E(NOE )=133.125 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1665.614 E(kin)=756.614 temperature=943.607 | | Etotal =909.000 grad(E)=58.443 E(BOND)=207.494 E(ANGL)=380.855 | | E(IMPR)=88.956 E(VDW )=19.383 E(CDIH)=85.989 E(NOE )=126.323 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1704.291 E(kin)=803.192 temperature=1001.696 | | Etotal =901.100 grad(E)=55.142 E(BOND)=197.012 E(ANGL)=382.561 | | E(IMPR)=92.921 E(VDW )=19.190 E(CDIH)=78.622 E(NOE )=130.794 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1750.127 E(kin)=796.828 temperature=993.759 | | Etotal =953.300 grad(E)=57.373 E(BOND)=199.921 E(ANGL)=414.475 | | E(IMPR)=122.314 E(VDW )=19.190 E(CDIH)=75.835 E(NOE )=121.565 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1779.747 E(kin)=803.519 temperature=1002.104 | | Etotal =976.228 grad(E)=58.051 E(BOND)=225.733 E(ANGL)=390.668 | | E(IMPR)=109.546 E(VDW )=19.839 E(CDIH)=69.991 E(NOE )=160.451 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1781.748 E(kin)=827.972 temperature=1032.601 | | Etotal =953.776 grad(E)=58.461 E(BOND)=189.587 E(ANGL)=411.437 | | E(IMPR)=96.938 E(VDW )=20.466 E(CDIH)=75.432 E(NOE )=159.917 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1697.132 E(kin)=828.411 temperature=1033.149 | | Etotal =868.720 grad(E)=55.961 E(BOND)=195.944 E(ANGL)=396.301 | | E(IMPR)=70.622 E(VDW )=18.314 E(CDIH)=71.722 E(NOE )=115.817 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1677.068 E(kin)=798.717 temperature=996.116 | | Etotal =878.351 grad(E)=55.010 E(BOND)=214.259 E(ANGL)=358.047 | | E(IMPR)=98.966 E(VDW )=15.159 E(CDIH)=78.752 E(NOE )=113.167 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1677.142 E(kin)=876.267 temperature=1092.831 | | Etotal =800.876 grad(E)=52.905 E(BOND)=193.409 E(ANGL)=330.451 | | E(IMPR)=84.990 E(VDW )=16.057 E(CDIH)=70.508 E(NOE )=105.461 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1668.422 E(kin)=769.384 temperature=959.533 | | Etotal =899.038 grad(E)=59.768 E(BOND)=228.602 E(ANGL)=388.590 | | E(IMPR)=89.074 E(VDW )=19.884 E(CDIH)=69.767 E(NOE )=103.122 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1665.223 E(kin)=755.122 temperature=941.746 | | Etotal =910.101 grad(E)=57.739 E(BOND)=212.825 E(ANGL)=391.023 | | E(IMPR)=84.159 E(VDW )=22.356 E(CDIH)=76.371 E(NOE )=123.367 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1715.344 E(kin)=782.688 temperature=976.125 | | Etotal =932.656 grad(E)=57.212 E(BOND)=228.855 E(ANGL)=420.636 | | E(IMPR)=89.256 E(VDW )=24.657 E(CDIH)=62.170 E(NOE )=107.081 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1722.182 E(kin)=812.950 temperature=1013.866 | | Etotal =909.232 grad(E)=58.259 E(BOND)=216.715 E(ANGL)=391.662 | | E(IMPR)=99.869 E(VDW )=24.942 E(CDIH)=63.011 E(NOE )=113.034 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1700.456 E(kin)=814.281 temperature=1015.526 | | Etotal =886.175 grad(E)=59.088 E(BOND)=208.686 E(ANGL)=420.895 | | E(IMPR)=73.465 E(VDW )=28.564 E(CDIH)=60.748 E(NOE )=93.817 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1689.454 E(kin)=809.844 temperature=1009.992 | | Etotal =879.610 grad(E)=57.620 E(BOND)=240.997 E(ANGL)=358.105 | | E(IMPR)=76.815 E(VDW )=29.053 E(CDIH)=79.322 E(NOE )=95.318 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1707.960 E(kin)=770.268 temperature=960.635 | | Etotal =937.692 grad(E)=59.310 E(BOND)=236.117 E(ANGL)=403.059 | | E(IMPR)=93.620 E(VDW )=30.203 E(CDIH)=78.077 E(NOE )=96.615 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1682.211 E(kin)=813.269 temperature=1014.264 | | Etotal =868.942 grad(E)=60.435 E(BOND)=217.000 E(ANGL)=377.816 | | E(IMPR)=86.920 E(VDW )=30.711 E(CDIH)=69.223 E(NOE )=87.272 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1634.403 E(kin)=802.773 temperature=1001.174 | | Etotal =831.629 grad(E)=59.777 E(BOND)=231.881 E(ANGL)=360.728 | | E(IMPR)=99.078 E(VDW )=31.041 E(CDIH)=70.312 E(NOE )=38.589 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1605.429 E(kin)=796.356 temperature=993.171 | | Etotal =809.073 grad(E)=57.717 E(BOND)=228.117 E(ANGL)=364.261 | | E(IMPR)=75.139 E(VDW )=33.567 E(CDIH)=65.296 E(NOE )=42.693 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1643.672 E(kin)=791.069 temperature=986.577 | | Etotal =852.603 grad(E)=59.081 E(BOND)=235.404 E(ANGL)=383.614 | | E(IMPR)=75.055 E(VDW )=37.465 E(CDIH)=71.198 E(NOE )=49.869 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1661.206 E(kin)=799.546 temperature=997.149 | | Etotal =861.660 grad(E)=58.768 E(BOND)=233.341 E(ANGL)=404.474 | | E(IMPR)=87.929 E(VDW )=45.468 E(CDIH)=63.227 E(NOE )=27.221 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1659.557 E(kin)=787.533 temperature=982.168 | | Etotal =872.024 grad(E)=58.873 E(BOND)=224.435 E(ANGL)=394.463 | | E(IMPR)=103.224 E(VDW )=46.392 E(CDIH)=58.714 E(NOE )=44.795 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1617.982 E(kin)=823.328 temperature=1026.809 | | Etotal =794.654 grad(E)=56.530 E(BOND)=210.752 E(ANGL)=350.722 | | E(IMPR)=85.336 E(VDW )=44.630 E(CDIH)=63.298 E(NOE )=39.916 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1620.973 E(kin)=765.383 temperature=954.543 | | Etotal =855.590 grad(E)=61.568 E(BOND)=235.362 E(ANGL)=392.227 | | E(IMPR)=74.475 E(VDW )=40.405 E(CDIH)=54.924 E(NOE )=58.196 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1586.016 E(kin)=846.455 temperature=1055.652 | | Etotal =739.561 grad(E)=56.305 E(BOND)=185.360 E(ANGL)=333.580 | | E(IMPR)=68.102 E(VDW )=39.082 E(CDIH)=65.706 E(NOE )=47.731 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1620.958 E(kin)=815.287 temperature=1016.781 | | Etotal =805.671 grad(E)=59.568 E(BOND)=220.946 E(ANGL)=344.981 | | E(IMPR)=72.671 E(VDW )=40.846 E(CDIH)=62.956 E(NOE )=63.272 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1627.091 E(kin)=805.474 temperature=1004.543 | | Etotal =821.617 grad(E)=56.917 E(BOND)=189.093 E(ANGL)=377.324 | | E(IMPR)=73.057 E(VDW )=43.835 E(CDIH)=56.143 E(NOE )=82.166 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1685.116 E(kin)=792.300 temperature=988.113 | | Etotal =892.816 grad(E)=61.120 E(BOND)=251.767 E(ANGL)=376.935 | | E(IMPR)=91.953 E(VDW )=49.532 E(CDIH)=54.125 E(NOE )=68.503 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1667.585 E(kin)=818.473 temperature=1020.754 | | Etotal =849.112 grad(E)=60.962 E(BOND)=218.830 E(ANGL)=362.985 | | E(IMPR)=93.254 E(VDW )=52.898 E(CDIH)=65.779 E(NOE )=55.365 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1674.315 E(kin)=858.071 temperature=1070.139 | | Etotal =816.244 grad(E)=59.649 E(BOND)=229.261 E(ANGL)=348.414 | | E(IMPR)=70.141 E(VDW )=57.703 E(CDIH)=71.318 E(NOE )=39.406 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1617.377 E(kin)=797.555 temperature=994.666 | | Etotal =819.822 grad(E)=58.840 E(BOND)=235.478 E(ANGL)=361.688 | | E(IMPR)=95.043 E(VDW )=64.753 E(CDIH)=47.789 E(NOE )=15.072 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1596.230 E(kin)=761.806 temperature=950.082 | | Etotal =834.424 grad(E)=62.110 E(BOND)=230.970 E(ANGL)=394.975 | | E(IMPR)=65.890 E(VDW )=66.591 E(CDIH)=51.585 E(NOE )=24.414 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1569.329 E(kin)=779.445 temperature=972.081 | | Etotal =789.884 grad(E)=60.053 E(BOND)=234.655 E(ANGL)=351.907 | | E(IMPR)=66.124 E(VDW )=67.665 E(CDIH)=43.969 E(NOE )=25.564 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1627.716 E(kin)=754.172 temperature=940.561 | | Etotal =873.544 grad(E)=61.237 E(BOND)=224.125 E(ANGL)=377.678 | | E(IMPR)=101.454 E(VDW )=67.361 E(CDIH)=50.970 E(NOE )=51.956 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1626.064 E(kin)=822.928 temperature=1026.311 | | Etotal =803.136 grad(E)=55.162 E(BOND)=183.544 E(ANGL)=379.053 | | E(IMPR)=80.537 E(VDW )=59.836 E(CDIH)=49.385 E(NOE )=50.780 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1630.087 E(kin)=828.550 temperature=1033.322 | | Etotal =801.537 grad(E)=59.267 E(BOND)=235.140 E(ANGL)=330.714 | | E(IMPR)=85.839 E(VDW )=51.358 E(CDIH)=50.760 E(NOE )=47.726 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1588.428 E(kin)=788.965 temperature=983.954 | | Etotal =799.463 grad(E)=59.362 E(BOND)=208.901 E(ANGL)=383.838 | | E(IMPR)=79.415 E(VDW )=46.644 E(CDIH)=51.656 E(NOE )=29.008 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1617.516 E(kin)=746.182 temperature=930.597 | | Etotal =871.334 grad(E)=63.728 E(BOND)=258.173 E(ANGL)=392.747 | | E(IMPR)=79.392 E(VDW )=44.326 E(CDIH)=59.349 E(NOE )=37.346 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1618.671 E(kin)=837.777 temperature=1044.829 | | Etotal =780.895 grad(E)=58.214 E(BOND)=208.536 E(ANGL)=346.498 | | E(IMPR)=80.838 E(VDW )=46.845 E(CDIH)=63.588 E(NOE )=34.591 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1666.514 E(kin)=818.355 temperature=1020.607 | | Etotal =848.158 grad(E)=59.926 E(BOND)=219.530 E(ANGL)=396.697 | | E(IMPR)=78.817 E(VDW )=48.694 E(CDIH)=72.529 E(NOE )=31.891 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1654.587 E(kin)=791.291 temperature=986.854 | | Etotal =863.297 grad(E)=60.337 E(BOND)=208.395 E(ANGL)=412.128 | | E(IMPR)=101.830 E(VDW )=53.814 E(CDIH)=58.498 E(NOE )=28.632 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1678.960 E(kin)=815.261 temperature=1016.749 | | Etotal =863.698 grad(E)=61.772 E(BOND)=218.493 E(ANGL)=419.170 | | E(IMPR)=77.139 E(VDW )=53.784 E(CDIH)=60.241 E(NOE )=34.871 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1622.022 E(kin)=816.770 temperature=1018.631 | | Etotal =805.252 grad(E)=61.777 E(BOND)=238.235 E(ANGL)=349.848 | | E(IMPR)=81.830 E(VDW )=48.706 E(CDIH)=64.539 E(NOE )=22.093 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1650.157 E(kin)=795.587 temperature=992.213 | | Etotal =854.570 grad(E)=60.671 E(BOND)=222.791 E(ANGL)=388.806 | | E(IMPR)=95.725 E(VDW )=48.867 E(CDIH)=63.299 E(NOE )=35.082 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1620.452 E(kin)=798.528 temperature=995.879 | | Etotal =821.924 grad(E)=59.848 E(BOND)=228.884 E(ANGL)=345.984 | | E(IMPR)=110.534 E(VDW )=46.346 E(CDIH)=66.484 E(NOE )=23.691 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1608.842 E(kin)=808.424 temperature=1008.221 | | Etotal =800.418 grad(E)=61.769 E(BOND)=243.652 E(ANGL)=319.382 | | E(IMPR)=80.593 E(VDW )=45.829 E(CDIH)=82.150 E(NOE )=28.813 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1652.995 E(kin)=797.016 temperature=993.994 | | Etotal =855.980 grad(E)=63.417 E(BOND)=249.580 E(ANGL)=352.674 | | E(IMPR)=84.475 E(VDW )=44.228 E(CDIH)=93.629 E(NOE )=31.394 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1669.100 E(kin)=785.475 temperature=979.601 | | Etotal =883.625 grad(E)=62.178 E(BOND)=221.040 E(ANGL)=406.375 | | E(IMPR)=98.037 E(VDW )=43.167 E(CDIH)=78.063 E(NOE )=36.943 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1664.251 E(kin)=821.899 temperature=1025.027 | | Etotal =842.352 grad(E)=60.415 E(BOND)=261.989 E(ANGL)=353.796 | | E(IMPR)=80.379 E(VDW )=44.375 E(CDIH)=75.891 E(NOE )=25.921 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1641.984 E(kin)=815.530 temperature=1017.084 | | Etotal =826.454 grad(E)=61.934 E(BOND)=237.511 E(ANGL)=351.406 | | E(IMPR)=89.773 E(VDW )=42.434 E(CDIH)=78.263 E(NOE )=27.066 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1681.553 E(kin)=774.385 temperature=965.771 | | Etotal =907.168 grad(E)=63.535 E(BOND)=234.368 E(ANGL)=410.184 | | E(IMPR)=108.545 E(VDW )=41.433 E(CDIH)=76.226 E(NOE )=36.413 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1658.442 E(kin)=791.925 temperature=987.645 | | Etotal =866.518 grad(E)=62.208 E(BOND)=232.884 E(ANGL)=414.910 | | E(IMPR)=82.675 E(VDW )=39.447 E(CDIH)=70.197 E(NOE )=26.404 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1627.430 E(kin)=805.517 temperature=1004.596 | | Etotal =821.913 grad(E)=60.793 E(BOND)=233.680 E(ANGL)=354.520 | | E(IMPR)=100.671 E(VDW )=36.660 E(CDIH)=78.497 E(NOE )=17.886 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1666.208 E(kin)=819.712 temperature=1022.299 | | Etotal =846.497 grad(E)=62.074 E(BOND)=246.693 E(ANGL)=356.613 | | E(IMPR)=97.645 E(VDW )=34.757 E(CDIH)=91.086 E(NOE )=19.703 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1632.548 E(kin)=820.067 temperature=1022.742 | | Etotal =812.481 grad(E)=61.136 E(BOND)=225.151 E(ANGL)=343.128 | | E(IMPR)=126.913 E(VDW )=33.276 E(CDIH)=64.936 E(NOE )=19.076 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1610.376 E(kin)=810.310 temperature=1010.574 | | Etotal =800.066 grad(E)=60.445 E(BOND)=242.427 E(ANGL)=342.057 | | E(IMPR)=95.193 E(VDW )=26.886 E(CDIH)=64.100 E(NOE )=29.403 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1614.316 E(kin)=794.665 temperature=991.062 | | Etotal =819.652 grad(E)=63.988 E(BOND)=249.409 E(ANGL)=340.547 | | E(IMPR)=96.075 E(VDW )=23.045 E(CDIH)=71.734 E(NOE )=38.841 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1591.830 E(kin)=818.191 temperature=1020.402 | | Etotal =773.639 grad(E)=61.064 E(BOND)=243.730 E(ANGL)=332.858 | | E(IMPR)=79.987 E(VDW )=21.429 E(CDIH)=78.899 E(NOE )=16.736 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1568.296 E(kin)=813.139 temperature=1014.102 | | Etotal =755.157 grad(E)=58.155 E(BOND)=207.915 E(ANGL)=367.124 | | E(IMPR)=62.356 E(VDW )=20.195 E(CDIH)=71.822 E(NOE )=25.745 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1581.544 E(kin)=802.493 temperature=1000.825 | | Etotal =779.051 grad(E)=61.017 E(BOND)=248.536 E(ANGL)=351.355 | | E(IMPR)=97.969 E(VDW )=20.402 E(CDIH)=44.330 E(NOE )=16.458 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1601.497 E(kin)=814.101 temperature=1015.301 | | Etotal =787.397 grad(E)=60.237 E(BOND)=202.958 E(ANGL)=393.467 | | E(IMPR)=83.035 E(VDW )=23.131 E(CDIH)=63.638 E(NOE )=21.167 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1615.397 E(kin)=817.182 temperature=1019.144 | | Etotal =798.215 grad(E)=62.315 E(BOND)=230.883 E(ANGL)=386.151 | | E(IMPR)=70.938 E(VDW )=21.647 E(CDIH)=71.365 E(NOE )=17.232 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1589.756 E(kin)=805.569 temperature=1004.661 | | Etotal =784.188 grad(E)=61.846 E(BOND)=249.512 E(ANGL)=341.628 | | E(IMPR)=74.525 E(VDW )=23.187 E(CDIH)=77.805 E(NOE )=17.530 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1572.897 E(kin)=787.464 temperature=982.082 | | Etotal =785.433 grad(E)=62.479 E(BOND)=232.267 E(ANGL)=367.667 | | E(IMPR)=91.303 E(VDW )=24.977 E(CDIH)=47.279 E(NOE )=21.940 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1540.534 E(kin)=811.175 temperature=1011.653 | | Etotal =729.359 grad(E)=60.054 E(BOND)=222.947 E(ANGL)=352.379 | | E(IMPR)=67.897 E(VDW )=23.053 E(CDIH)=45.405 E(NOE )=17.678 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1559.051 E(kin)=831.125 temperature=1036.533 | | Etotal =727.926 grad(E)=60.228 E(BOND)=239.961 E(ANGL)=331.236 | | E(IMPR)=78.101 E(VDW )=23.843 E(CDIH)=33.706 E(NOE )=21.080 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1571.232 E(kin)=790.342 temperature=985.671 | | Etotal =780.890 grad(E)=62.279 E(BOND)=240.326 E(ANGL)=378.871 | | E(IMPR)=73.383 E(VDW )=26.877 E(CDIH)=41.725 E(NOE )=19.707 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1581.390 E(kin)=780.015 temperature=972.791 | | Etotal =801.375 grad(E)=61.453 E(BOND)=252.073 E(ANGL)=392.373 | | E(IMPR)=63.715 E(VDW )=26.828 E(CDIH)=43.325 E(NOE )=23.062 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1561.610 E(kin)=783.418 temperature=977.036 | | Etotal =778.192 grad(E)=62.692 E(BOND)=257.678 E(ANGL)=350.701 | | E(IMPR)=82.993 E(VDW )=27.930 E(CDIH)=46.431 E(NOE )=12.460 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1566.329 E(kin)=829.323 temperature=1034.286 | | Etotal =737.006 grad(E)=60.160 E(BOND)=204.255 E(ANGL)=360.162 | | E(IMPR)=78.885 E(VDW )=29.079 E(CDIH)=40.724 E(NOE )=23.900 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1570.757 E(kin)=849.297 temperature=1059.197 | | Etotal =721.460 grad(E)=60.353 E(BOND)=214.882 E(ANGL)=328.971 | | E(IMPR)=80.175 E(VDW )=27.160 E(CDIH)=47.938 E(NOE )=22.334 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1580.221 E(kin)=824.806 temperature=1028.652 | | Etotal =755.415 grad(E)=61.218 E(BOND)=238.729 E(ANGL)=333.556 | | E(IMPR)=84.719 E(VDW )=26.869 E(CDIH)=57.993 E(NOE )=13.548 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1550.576 E(kin)=827.774 temperature=1032.353 | | Etotal =722.802 grad(E)=60.792 E(BOND)=221.466 E(ANGL)=348.586 | | E(IMPR)=64.056 E(VDW )=24.842 E(CDIH)=56.255 E(NOE )=7.596 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1555.819 E(kin)=808.278 temperature=1008.040 | | Etotal =747.541 grad(E)=61.746 E(BOND)=231.499 E(ANGL)=362.478 | | E(IMPR)=72.797 E(VDW )=21.990 E(CDIH)=50.766 E(NOE )=8.011 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1575.059 E(kin)=817.254 temperature=1019.234 | | Etotal =757.805 grad(E)=58.928 E(BOND)=218.081 E(ANGL)=368.784 | | E(IMPR)=90.584 E(VDW )=18.618 E(CDIH)=53.654 E(NOE )=8.084 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1550.064 E(kin)=776.747 temperature=968.716 | | Etotal =773.317 grad(E)=62.217 E(BOND)=264.540 E(ANGL)=346.283 | | E(IMPR)=75.160 E(VDW )=17.887 E(CDIH)=53.669 E(NOE )=15.778 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1577.419 E(kin)=791.041 temperature=986.543 | | Etotal =786.378 grad(E)=63.615 E(BOND)=242.750 E(ANGL)=379.435 | | E(IMPR)=79.786 E(VDW )=16.732 E(CDIH)=49.316 E(NOE )=18.359 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1583.133 E(kin)=811.559 temperature=1012.132 | | Etotal =771.574 grad(E)=63.326 E(BOND)=246.539 E(ANGL)=344.196 | | E(IMPR)=94.917 E(VDW )=16.373 E(CDIH)=51.776 E(NOE )=17.772 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1544.132 E(kin)=834.881 temperature=1041.217 | | Etotal =709.251 grad(E)=60.998 E(BOND)=249.471 E(ANGL)=313.315 | | E(IMPR)=64.069 E(VDW )=15.565 E(CDIH)=50.781 E(NOE )=16.051 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1542.584 E(kin)=785.142 temperature=979.186 | | Etotal =757.442 grad(E)=64.887 E(BOND)=244.662 E(ANGL)=362.552 | | E(IMPR)=58.731 E(VDW )=15.071 E(CDIH)=55.724 E(NOE )=20.702 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1535.872 E(kin)=803.635 temperature=1002.249 | | Etotal =732.237 grad(E)=61.644 E(BOND)=228.257 E(ANGL)=354.744 | | E(IMPR)=67.545 E(VDW )=14.128 E(CDIH)=55.879 E(NOE )=11.684 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1542.549 E(kin)=789.895 temperature=985.113 | | Etotal =752.654 grad(E)=61.997 E(BOND)=206.696 E(ANGL)=379.460 | | E(IMPR)=93.053 E(VDW )=15.215 E(CDIH)=52.545 E(NOE )=5.685 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1562.622 E(kin)=801.900 temperature=1000.085 | | Etotal =760.723 grad(E)=62.754 E(BOND)=235.643 E(ANGL)=335.234 | | E(IMPR)=93.868 E(VDW )=16.312 E(CDIH)=63.427 E(NOE )=16.238 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1546.466 E(kin)=809.711 temperature=1009.826 | | Etotal =736.756 grad(E)=62.657 E(BOND)=240.413 E(ANGL)=335.818 | | E(IMPR)=67.636 E(VDW )=19.213 E(CDIH)=52.801 E(NOE )=20.874 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1583.112 E(kin)=827.016 temperature=1031.409 | | Etotal =756.096 grad(E)=62.222 E(BOND)=223.002 E(ANGL)=350.712 | | E(IMPR)=88.117 E(VDW )=20.725 E(CDIH)=50.487 E(NOE )=23.054 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1557.140 E(kin)=807.932 temperature=1007.608 | | Etotal =749.208 grad(E)=63.249 E(BOND)=258.938 E(ANGL)=327.921 | | E(IMPR)=82.182 E(VDW )=18.110 E(CDIH)=52.934 E(NOE )=9.122 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1557.946 E(kin)=778.902 temperature=971.404 | | Etotal =779.044 grad(E)=62.926 E(BOND)=245.861 E(ANGL)=364.036 | | E(IMPR)=93.791 E(VDW )=17.858 E(CDIH)=50.107 E(NOE )=7.390 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1572.111 E(kin)=816.769 temperature=1018.629 | | Etotal =755.343 grad(E)=65.373 E(BOND)=248.646 E(ANGL)=349.827 | | E(IMPR)=79.990 E(VDW )=17.749 E(CDIH)=46.964 E(NOE )=12.167 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1571.027 E(kin)=802.176 temperature=1000.430 | | Etotal =768.851 grad(E)=65.739 E(BOND)=246.092 E(ANGL)=381.166 | | E(IMPR)=76.454 E(VDW )=16.622 E(CDIH)=38.872 E(NOE )=9.646 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1564.362 E(kin)=788.479 temperature=983.348 | | Etotal =775.882 grad(E)=64.655 E(BOND)=261.677 E(ANGL)=337.963 | | E(IMPR)=99.271 E(VDW )=15.793 E(CDIH)=32.246 E(NOE )=28.932 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1573.213 E(kin)=826.346 temperature=1030.573 | | Etotal =746.867 grad(E)=59.387 E(BOND)=202.376 E(ANGL)=373.092 | | E(IMPR)=105.314 E(VDW )=17.334 E(CDIH)=25.252 E(NOE )=23.500 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1566.910 E(kin)=835.091 temperature=1041.479 | | Etotal =731.819 grad(E)=60.182 E(BOND)=214.404 E(ANGL)=355.769 | | E(IMPR)=96.342 E(VDW )=18.162 E(CDIH)=32.254 E(NOE )=14.888 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1549.932 E(kin)=816.079 temperature=1017.768 | | Etotal =733.853 grad(E)=62.591 E(BOND)=247.162 E(ANGL)=330.473 | | E(IMPR)=86.945 E(VDW )=17.345 E(CDIH)=31.574 E(NOE )=20.354 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1533.931 E(kin)=803.053 temperature=1001.523 | | Etotal =730.878 grad(E)=64.750 E(BOND)=265.302 E(ANGL)=344.246 | | E(IMPR)=62.235 E(VDW )=16.997 E(CDIH)=34.196 E(NOE )=7.902 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1574.859 E(kin)=771.334 temperature=961.965 | | Etotal =803.525 grad(E)=65.578 E(BOND)=245.733 E(ANGL)=394.794 | | E(IMPR)=87.550 E(VDW )=16.610 E(CDIH)=32.634 E(NOE )=26.204 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1561.889 E(kin)=789.741 temperature=984.921 | | Etotal =772.148 grad(E)=64.833 E(BOND)=249.598 E(ANGL)=350.534 | | E(IMPR)=88.660 E(VDW )=17.149 E(CDIH)=36.417 E(NOE )=29.790 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1564.099 E(kin)=773.843 temperature=965.094 | | Etotal =790.256 grad(E)=65.938 E(BOND)=246.688 E(ANGL)=384.177 | | E(IMPR)=85.852 E(VDW )=17.942 E(CDIH)=33.604 E(NOE )=21.993 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1541.665 E(kin)=805.219 temperature=1004.224 | | Etotal =736.446 grad(E)=60.471 E(BOND)=216.168 E(ANGL)=351.503 | | E(IMPR)=97.721 E(VDW )=17.580 E(CDIH)=27.989 E(NOE )=25.485 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1549.696 E(kin)=810.009 temperature=1010.198 | | Etotal =739.687 grad(E)=60.503 E(BOND)=233.045 E(ANGL)=330.268 | | E(IMPR)=75.800 E(VDW )=15.965 E(CDIH)=21.312 E(NOE )=63.297 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1553.918 E(kin)=789.860 temperature=985.070 | | Etotal =764.059 grad(E)=66.210 E(BOND)=258.911 E(ANGL)=346.986 | | E(IMPR)=81.462 E(VDW )=15.988 E(CDIH)=29.056 E(NOE )=31.655 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1562.302 E(kin)=814.879 temperature=1016.272 | | Etotal =747.423 grad(E)=61.457 E(BOND)=212.588 E(ANGL)=377.930 | | E(IMPR)=80.584 E(VDW )=15.704 E(CDIH)=32.307 E(NOE )=28.310 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1569.762 E(kin)=790.545 temperature=985.924 | | Etotal =779.218 grad(E)=65.651 E(BOND)=247.524 E(ANGL)=366.562 | | E(IMPR)=92.359 E(VDW )=14.896 E(CDIH)=27.791 E(NOE )=30.087 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1579.213 E(kin)=804.596 temperature=1003.447 | | Etotal =774.618 grad(E)=61.890 E(BOND)=236.368 E(ANGL)=360.916 | | E(IMPR)=87.548 E(VDW )=14.344 E(CDIH)=33.231 E(NOE )=42.211 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1556.526 E(kin)=809.393 temperature=1009.430 | | Etotal =747.133 grad(E)=61.617 E(BOND)=247.392 E(ANGL)=352.072 | | E(IMPR)=69.596 E(VDW )=14.195 E(CDIH)=35.789 E(NOE )=28.090 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1575.402 E(kin)=795.087 temperature=991.589 | | Etotal =780.315 grad(E)=64.324 E(BOND)=259.561 E(ANGL)=363.610 | | E(IMPR)=88.533 E(VDW )=16.572 E(CDIH)=39.364 E(NOE )=12.673 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1538.851 E(kin)=837.546 temperature=1044.541 | | Etotal =701.305 grad(E)=59.380 E(BOND)=209.733 E(ANGL)=335.961 | | E(IMPR)=87.246 E(VDW )=15.980 E(CDIH)=33.620 E(NOE )=18.766 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1559.789 E(kin)=799.030 temperature=996.506 | | Etotal =760.759 grad(E)=60.910 E(BOND)=237.526 E(ANGL)=382.360 | | E(IMPR)=79.034 E(VDW )=15.770 E(CDIH)=29.440 E(NOE )=16.629 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1536.792 E(kin)=802.054 temperature=1000.277 | | Etotal =734.738 grad(E)=61.179 E(BOND)=236.419 E(ANGL)=343.783 | | E(IMPR)=92.605 E(VDW )=14.680 E(CDIH)=24.436 E(NOE )=22.815 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1565.762 E(kin)=783.311 temperature=976.903 | | Etotal =782.451 grad(E)=64.702 E(BOND)=281.910 E(ANGL)=346.114 | | E(IMPR)=86.837 E(VDW )=14.514 E(CDIH)=35.278 E(NOE )=17.798 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1550.187 E(kin)=815.707 temperature=1017.304 | | Etotal =734.480 grad(E)=62.939 E(BOND)=245.377 E(ANGL)=344.572 | | E(IMPR)=78.524 E(VDW )=15.357 E(CDIH)=31.112 E(NOE )=19.538 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1561.639 E(kin)=816.917 temperature=1018.814 | | Etotal =744.722 grad(E)=63.959 E(BOND)=270.508 E(ANGL)=319.784 | | E(IMPR)=72.665 E(VDW )=17.989 E(CDIH)=41.762 E(NOE )=22.013 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1563.500 E(kin)=814.426 temperature=1015.707 | | Etotal =749.075 grad(E)=62.735 E(BOND)=240.350 E(ANGL)=340.250 | | E(IMPR)=96.711 E(VDW )=18.059 E(CDIH)=37.326 E(NOE )=16.379 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1563.178 E(kin)=754.375 temperature=940.815 | | Etotal =808.803 grad(E)=63.695 E(BOND)=256.335 E(ANGL)=386.524 | | E(IMPR)=80.855 E(VDW )=19.772 E(CDIH)=51.188 E(NOE )=14.129 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1578.466 E(kin)=823.020 temperature=1026.425 | | Etotal =755.446 grad(E)=62.136 E(BOND)=252.738 E(ANGL)=326.987 | | E(IMPR)=92.161 E(VDW )=20.048 E(CDIH)=46.086 E(NOE )=17.426 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1596.065 E(kin)=774.374 temperature=965.756 | | Etotal =821.692 grad(E)=66.862 E(BOND)=233.737 E(ANGL)=420.685 | | E(IMPR)=72.422 E(VDW )=20.500 E(CDIH)=56.621 E(NOE )=17.725 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1601.426 E(kin)=845.270 temperature=1054.175 | | Etotal =756.155 grad(E)=62.209 E(BOND)=259.803 E(ANGL)=336.208 | | E(IMPR)=56.276 E(VDW )=22.719 E(CDIH)=61.324 E(NOE )=19.826 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1631.536 E(kin)=800.686 temperature=998.572 | | Etotal =830.850 grad(E)=65.708 E(BOND)=283.458 E(ANGL)=348.412 | | E(IMPR)=107.438 E(VDW )=24.136 E(CDIH)=55.677 E(NOE )=11.729 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1651.037 E(kin)=813.946 temperature=1015.108 | | Etotal =837.092 grad(E)=65.122 E(BOND)=283.801 E(ANGL)=370.395 | | E(IMPR)=79.640 E(VDW )=27.757 E(CDIH)=56.959 E(NOE )=18.539 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1615.005 E(kin)=789.004 temperature=984.002 | | Etotal =826.002 grad(E)=64.287 E(BOND)=253.406 E(ANGL)=367.077 | | E(IMPR)=114.067 E(VDW )=29.137 E(CDIH)=42.802 E(NOE )=19.512 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1615.416 E(kin)=781.515 temperature=974.662 | | Etotal =833.901 grad(E)=65.718 E(BOND)=282.756 E(ANGL)=363.003 | | E(IMPR)=83.539 E(VDW )=31.613 E(CDIH)=45.245 E(NOE )=27.745 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1631.315 E(kin)=778.406 temperature=970.785 | | Etotal =852.908 grad(E)=65.529 E(BOND)=268.722 E(ANGL)=392.332 | | E(IMPR)=103.209 E(VDW )=31.415 E(CDIH)=41.791 E(NOE )=15.439 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1654.047 E(kin)=795.723 temperature=992.382 | | Etotal =858.324 grad(E)=66.429 E(BOND)=286.459 E(ANGL)=382.693 | | E(IMPR)=89.763 E(VDW )=30.566 E(CDIH)=49.910 E(NOE )=18.933 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1641.546 E(kin)=816.947 temperature=1018.852 | | Etotal =824.598 grad(E)=65.041 E(BOND)=271.514 E(ANGL)=371.408 | | E(IMPR)=87.420 E(VDW )=32.910 E(CDIH)=38.516 E(NOE )=22.829 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1649.945 E(kin)=797.777 temperature=994.943 | | Etotal =852.168 grad(E)=64.134 E(BOND)=234.059 E(ANGL)=434.981 | | E(IMPR)=92.213 E(VDW )=34.122 E(CDIH)=34.723 E(NOE )=22.071 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1628.394 E(kin)=784.877 temperature=978.856 | | Etotal =843.517 grad(E)=64.006 E(BOND)=268.064 E(ANGL)=379.806 | | E(IMPR)=91.807 E(VDW )=35.735 E(CDIH)=37.440 E(NOE )=30.665 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1639.206 E(kin)=787.363 temperature=981.956 | | Etotal =851.843 grad(E)=67.210 E(BOND)=300.490 E(ANGL)=354.255 | | E(IMPR)=94.753 E(VDW )=36.947 E(CDIH)=41.398 E(NOE )=24.000 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1644.893 E(kin)=814.290 temperature=1015.537 | | Etotal =830.603 grad(E)=64.791 E(BOND)=245.589 E(ANGL)=397.197 | | E(IMPR)=85.450 E(VDW )=41.815 E(CDIH)=43.649 E(NOE )=16.902 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1663.837 E(kin)=777.612 temperature=969.795 | | Etotal =886.224 grad(E)=66.127 E(BOND)=266.723 E(ANGL)=425.771 | | E(IMPR)=93.979 E(VDW )=42.627 E(CDIH)=40.693 E(NOE )=16.430 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1652.289 E(kin)=848.817 temperature=1058.598 | | Etotal =803.472 grad(E)=64.973 E(BOND)=250.926 E(ANGL)=378.785 | | E(IMPR)=84.057 E(VDW )=40.881 E(CDIH)=35.253 E(NOE )=13.570 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1671.274 E(kin)=824.739 temperature=1028.569 | | Etotal =846.535 grad(E)=65.225 E(BOND)=278.656 E(ANGL)=356.558 | | E(IMPR)=109.538 E(VDW )=39.332 E(CDIH)=39.480 E(NOE )=22.972 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1683.891 E(kin)=820.527 temperature=1023.316 | | Etotal =863.364 grad(E)=64.344 E(BOND)=270.121 E(ANGL)=381.441 | | E(IMPR)=96.833 E(VDW )=38.699 E(CDIH)=50.459 E(NOE )=25.811 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1672.437 E(kin)=798.658 temperature=996.043 | | Etotal =873.778 grad(E)=67.885 E(BOND)=276.499 E(ANGL)=390.146 | | E(IMPR)=96.328 E(VDW )=41.969 E(CDIH)=41.008 E(NOE )=27.829 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1683.337 E(kin)=765.560 temperature=954.765 | | Etotal =917.776 grad(E)=69.278 E(BOND)=283.734 E(ANGL)=434.071 | | E(IMPR)=100.701 E(VDW )=42.631 E(CDIH)=40.823 E(NOE )=15.816 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1660.331 E(kin)=816.504 temperature=1018.298 | | Etotal =843.827 grad(E)=66.062 E(BOND)=294.556 E(ANGL)=359.154 | | E(IMPR)=81.679 E(VDW )=41.535 E(CDIH)=39.584 E(NOE )=27.319 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1670.466 E(kin)=819.771 temperature=1022.372 | | Etotal =850.696 grad(E)=66.186 E(BOND)=233.326 E(ANGL)=422.475 | | E(IMPR)=89.483 E(VDW )=41.399 E(CDIH)=41.967 E(NOE )=22.047 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1648.818 E(kin)=827.596 temperature=1032.132 | | Etotal =821.222 grad(E)=66.266 E(BOND)=261.461 E(ANGL)=380.756 | | E(IMPR)=83.363 E(VDW )=40.764 E(CDIH)=32.888 E(NOE )=21.990 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1635.208 E(kin)=822.857 temperature=1026.221 | | Etotal =812.352 grad(E)=66.348 E(BOND)=277.931 E(ANGL)=367.117 | | E(IMPR)=79.688 E(VDW )=38.321 E(CDIH)=32.569 E(NOE )=16.725 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1632.960 E(kin)=794.840 temperature=991.280 | | Etotal =838.121 grad(E)=67.194 E(BOND)=284.780 E(ANGL)=384.724 | | E(IMPR)=82.634 E(VDW )=35.893 E(CDIH)=35.016 E(NOE )=15.073 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1626.668 E(kin)=803.347 temperature=1001.890 | | Etotal =823.321 grad(E)=66.744 E(BOND)=287.989 E(ANGL)=384.399 | | E(IMPR)=66.728 E(VDW )=29.599 E(CDIH)=37.549 E(NOE )=17.058 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1619.845 E(kin)=761.397 temperature=949.572 | | Etotal =858.448 grad(E)=70.165 E(BOND)=300.957 E(ANGL)=416.072 | | E(IMPR)=66.869 E(VDW )=24.878 E(CDIH)=37.127 E(NOE )=12.544 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1617.712 E(kin)=836.610 temperature=1043.373 | | Etotal =781.103 grad(E)=64.647 E(BOND)=238.211 E(ANGL)=378.420 | | E(IMPR)=88.125 E(VDW )=22.416 E(CDIH)=40.490 E(NOE )=13.441 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1615.975 E(kin)=795.809 temperature=992.489 | | Etotal =820.166 grad(E)=64.133 E(BOND)=269.692 E(ANGL)=356.924 | | E(IMPR)=104.655 E(VDW )=21.618 E(CDIH)=49.815 E(NOE )=17.461 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1624.726 E(kin)=856.824 temperature=1068.583 | | Etotal =767.902 grad(E)=65.970 E(BOND)=256.164 E(ANGL)=337.804 | | E(IMPR)=77.327 E(VDW )=18.907 E(CDIH)=56.756 E(NOE )=20.945 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1637.091 E(kin)=792.181 temperature=987.964 | | Etotal =844.910 grad(E)=68.660 E(BOND)=294.613 E(ANGL)=376.607 | | E(IMPR)=68.443 E(VDW )=17.445 E(CDIH)=62.527 E(NOE )=25.275 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1623.758 E(kin)=810.272 temperature=1010.526 | | Etotal =813.486 grad(E)=66.223 E(BOND)=264.361 E(ANGL)=364.342 | | E(IMPR)=90.967 E(VDW )=17.231 E(CDIH)=61.659 E(NOE )=14.925 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1617.906 E(kin)=848.961 temperature=1058.777 | | Etotal =768.945 grad(E)=65.727 E(BOND)=264.330 E(ANGL)=335.175 | | E(IMPR)=84.294 E(VDW )=18.652 E(CDIH)=51.938 E(NOE )=14.555 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1599.435 E(kin)=779.636 temperature=972.319 | | Etotal =819.799 grad(E)=68.150 E(BOND)=268.704 E(ANGL)=371.567 | | E(IMPR)=101.558 E(VDW )=19.284 E(CDIH)=39.603 E(NOE )=19.082 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1604.700 E(kin)=813.655 temperature=1014.746 | | Etotal =791.045 grad(E)=65.705 E(BOND)=250.553 E(ANGL)=373.384 | | E(IMPR)=79.823 E(VDW )=18.555 E(CDIH)=48.389 E(NOE )=20.341 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1629.661 E(kin)=821.669 temperature=1024.740 | | Etotal =807.992 grad(E)=67.455 E(BOND)=259.092 E(ANGL)=352.657 | | E(IMPR)=100.480 E(VDW )=19.520 E(CDIH)=51.068 E(NOE )=25.175 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1587.013 E(kin)=793.146 temperature=989.167 | | Etotal =793.867 grad(E)=67.835 E(BOND)=264.381 E(ANGL)=343.798 | | E(IMPR)=99.020 E(VDW )=17.817 E(CDIH)=50.081 E(NOE )=18.770 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1617.969 E(kin)=806.596 temperature=1005.941 | | Etotal =811.374 grad(E)=68.367 E(BOND)=289.118 E(ANGL)=369.845 | | E(IMPR)=74.128 E(VDW )=18.417 E(CDIH)=43.205 E(NOE )=16.662 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1563.749 E(kin)=813.925 temperature=1015.082 | | Etotal =749.824 grad(E)=65.836 E(BOND)=271.045 E(ANGL)=325.416 | | E(IMPR)=82.434 E(VDW )=18.356 E(CDIH)=32.929 E(NOE )=19.644 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1561.208 E(kin)=812.070 temperature=1012.769 | | Etotal =749.138 grad(E)=65.512 E(BOND)=280.810 E(ANGL)=334.829 | | E(IMPR)=62.416 E(VDW )=19.652 E(CDIH)=32.291 E(NOE )=19.141 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1592.176 E(kin)=784.045 temperature=977.818 | | Etotal =808.131 grad(E)=68.209 E(BOND)=297.389 E(ANGL)=376.414 | | E(IMPR)=65.340 E(VDW )=19.067 E(CDIH)=35.094 E(NOE )=14.826 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1576.149 E(kin)=812.954 temperature=1013.872 | | Etotal =763.195 grad(E)=64.904 E(BOND)=255.054 E(ANGL)=350.228 | | E(IMPR)=82.415 E(VDW )=18.761 E(CDIH)=33.869 E(NOE )=22.868 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1596.127 E(kin)=787.052 temperature=981.567 | | Etotal =809.076 grad(E)=71.027 E(BOND)=293.748 E(ANGL)=377.851 | | E(IMPR)=73.143 E(VDW )=18.410 E(CDIH)=29.706 E(NOE )=16.219 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1566.739 E(kin)=839.709 temperature=1047.238 | | Etotal =727.031 grad(E)=62.620 E(BOND)=259.762 E(ANGL)=342.718 | | E(IMPR)=66.480 E(VDW )=17.361 E(CDIH)=23.496 E(NOE )=17.214 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1563.966 E(kin)=761.637 temperature=949.871 | | Etotal =802.330 grad(E)=68.587 E(BOND)=302.737 E(ANGL)=363.734 | | E(IMPR)=88.629 E(VDW )=15.568 E(CDIH)=22.263 E(NOE )=9.399 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1531.817 E(kin)=782.455 temperature=975.835 | | Etotal =749.361 grad(E)=65.761 E(BOND)=275.978 E(ANGL)=344.946 | | E(IMPR)=72.895 E(VDW )=15.111 E(CDIH)=19.197 E(NOE )=21.234 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1587.306 E(kin)=769.747 temperature=959.985 | | Etotal =817.559 grad(E)=69.280 E(BOND)=269.501 E(ANGL)=391.936 | | E(IMPR)=82.900 E(VDW )=15.482 E(CDIH)=22.014 E(NOE )=35.727 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1579.555 E(kin)=789.426 temperature=984.529 | | Etotal =790.129 grad(E)=69.524 E(BOND)=275.347 E(ANGL)=374.875 | | E(IMPR)=79.030 E(VDW )=16.282 E(CDIH)=19.205 E(NOE )=25.391 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1598.295 E(kin)=783.098 temperature=976.636 | | Etotal =815.198 grad(E)=70.400 E(BOND)=297.386 E(ANGL)=345.260 | | E(IMPR)=96.936 E(VDW )=16.991 E(CDIH)=28.822 E(NOE )=29.802 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1592.467 E(kin)=820.546 temperature=1023.339 | | Etotal =771.921 grad(E)=67.670 E(BOND)=263.069 E(ANGL)=358.651 | | E(IMPR)=81.042 E(VDW )=15.852 E(CDIH)=32.100 E(NOE )=21.207 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1580.570 E(kin)=835.297 temperature=1041.737 | | Etotal =745.272 grad(E)=64.822 E(BOND)=265.913 E(ANGL)=331.709 | | E(IMPR)=75.209 E(VDW )=17.375 E(CDIH)=29.908 E(NOE )=25.158 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1580.133 E(kin)=809.588 temperature=1009.673 | | Etotal =770.545 grad(E)=65.689 E(BOND)=246.893 E(ANGL)=396.994 | | E(IMPR)=80.618 E(VDW )=15.740 E(CDIH)=19.413 E(NOE )=10.887 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1583.619 E(kin)=797.331 temperature=994.387 | | Etotal =786.288 grad(E)=66.004 E(BOND)=262.288 E(ANGL)=378.244 | | E(IMPR)=85.961 E(VDW )=14.006 E(CDIH)=23.962 E(NOE )=21.827 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1616.215 E(kin)=823.425 temperature=1026.930 | | Etotal =792.790 grad(E)=69.505 E(BOND)=308.628 E(ANGL)=336.180 | | E(IMPR)=74.307 E(VDW )=14.757 E(CDIH)=35.904 E(NOE )=23.014 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1578.114 E(kin)=832.383 temperature=1038.103 | | Etotal =745.730 grad(E)=66.603 E(BOND)=283.963 E(ANGL)=314.131 | | E(IMPR)=61.904 E(VDW )=14.874 E(CDIH)=40.487 E(NOE )=30.371 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1595.594 E(kin)=793.525 temperature=989.640 | | Etotal =802.069 grad(E)=69.522 E(BOND)=266.280 E(ANGL)=399.334 | | E(IMPR)=68.090 E(VDW )=15.364 E(CDIH)=29.865 E(NOE )=23.134 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1567.280 E(kin)=811.661 temperature=1012.259 | | Etotal =755.619 grad(E)=67.396 E(BOND)=286.954 E(ANGL)=340.035 | | E(IMPR)=68.497 E(VDW )=15.086 E(CDIH)=25.596 E(NOE )=19.450 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1553.545 E(kin)=775.446 temperature=967.094 | | Etotal =778.099 grad(E)=68.362 E(BOND)=283.242 E(ANGL)=353.084 | | E(IMPR)=85.566 E(VDW )=13.999 E(CDIH)=31.074 E(NOE )=11.133 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1552.049 E(kin)=807.005 temperature=1006.452 | | Etotal =745.044 grad(E)=66.062 E(BOND)=268.038 E(ANGL)=345.026 | | E(IMPR)=63.802 E(VDW )=14.743 E(CDIH)=29.037 E(NOE )=24.397 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1570.314 E(kin)=806.312 temperature=1005.588 | | Etotal =764.002 grad(E)=66.576 E(BOND)=290.422 E(ANGL)=342.523 | | E(IMPR)=70.650 E(VDW )=14.294 E(CDIH)=31.131 E(NOE )=14.982 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1593.388 E(kin)=771.394 temperature=962.040 | | Etotal =821.993 grad(E)=67.153 E(BOND)=278.148 E(ANGL)=389.093 | | E(IMPR)=84.150 E(VDW )=16.658 E(CDIH)=41.018 E(NOE )=12.927 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1590.341 E(kin)=808.067 temperature=1007.776 | | Etotal =782.274 grad(E)=66.073 E(BOND)=288.705 E(ANGL)=340.468 | | E(IMPR)=73.371 E(VDW )=19.528 E(CDIH)=45.537 E(NOE )=14.665 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1581.093 E(kin)=810.187 temperature=1010.421 | | Etotal =770.906 grad(E)=65.875 E(BOND)=278.937 E(ANGL)=332.039 | | E(IMPR)=75.967 E(VDW )=19.572 E(CDIH)=43.132 E(NOE )=21.258 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1607.929 E(kin)=825.167 temperature=1029.102 | | Etotal =782.763 grad(E)=66.420 E(BOND)=278.269 E(ANGL)=340.572 | | E(IMPR)=74.726 E(VDW )=18.417 E(CDIH)=42.190 E(NOE )=28.589 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1616.164 E(kin)=811.992 temperature=1012.671 | | Etotal =804.173 grad(E)=68.330 E(BOND)=297.654 E(ANGL)=323.817 | | E(IMPR)=74.026 E(VDW )=18.615 E(CDIH)=61.572 E(NOE )=28.488 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1614.761 E(kin)=821.003 temperature=1023.909 | | Etotal =793.758 grad(E)=69.015 E(BOND)=277.862 E(ANGL)=348.563 | | E(IMPR)=71.864 E(VDW )=18.042 E(CDIH)=58.806 E(NOE )=18.621 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1598.105 E(kin)=799.429 temperature=997.004 | | Etotal =798.676 grad(E)=68.477 E(BOND)=277.389 E(ANGL)=377.143 | | E(IMPR)=58.726 E(VDW )=18.127 E(CDIH)=55.689 E(NOE )=11.602 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1582.814 E(kin)=783.586 temperature=977.245 | | Etotal =799.229 grad(E)=68.289 E(BOND)=299.771 E(ANGL)=344.131 | | E(IMPR)=77.060 E(VDW )=16.927 E(CDIH)=40.537 E(NOE )=20.802 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1559.890 E(kin)=779.403 temperature=972.028 | | Etotal =780.487 grad(E)=66.954 E(BOND)=278.309 E(ANGL)=332.764 | | E(IMPR)=87.439 E(VDW )=18.601 E(CDIH)=40.635 E(NOE )=22.739 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1581.095 E(kin)=826.605 temperature=1030.897 | | Etotal =754.489 grad(E)=63.933 E(BOND)=265.932 E(ANGL)=322.804 | | E(IMPR)=95.347 E(VDW )=18.606 E(CDIH)=35.758 E(NOE )=16.043 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1590.817 E(kin)=796.659 temperature=993.549 | | Etotal =794.158 grad(E)=67.983 E(BOND)=282.145 E(ANGL)=349.187 | | E(IMPR)=88.328 E(VDW )=16.514 E(CDIH)=37.258 E(NOE )=20.726 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1586.279 E(kin)=789.021 temperature=984.023 | | Etotal =797.259 grad(E)=67.346 E(BOND)=293.223 E(ANGL)=352.674 | | E(IMPR)=79.987 E(VDW )=14.800 E(CDIH)=36.098 E(NOE )=20.477 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1579.483 E(kin)=762.793 temperature=951.313 | | Etotal =816.690 grad(E)=69.816 E(BOND)=291.921 E(ANGL)=352.399 | | E(IMPR)=77.819 E(VDW )=16.643 E(CDIH)=44.473 E(NOE )=33.436 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1579.016 E(kin)=806.330 temperature=1005.610 | | Etotal =772.686 grad(E)=66.585 E(BOND)=294.113 E(ANGL)=314.716 | | E(IMPR)=92.318 E(VDW )=16.423 E(CDIH)=37.279 E(NOE )=17.837 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1556.480 E(kin)=797.807 temperature=994.981 | | Etotal =758.673 grad(E)=67.393 E(BOND)=305.448 E(ANGL)=309.537 | | E(IMPR)=68.592 E(VDW )=16.311 E(CDIH)=39.383 E(NOE )=19.401 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1560.013 E(kin)=805.350 temperature=1004.388 | | Etotal =754.663 grad(E)=66.447 E(BOND)=252.153 E(ANGL)=357.888 | | E(IMPR)=79.627 E(VDW )=14.788 E(CDIH)=32.578 E(NOE )=17.628 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1567.962 E(kin)=785.768 temperature=979.966 | | Etotal =782.194 grad(E)=66.206 E(BOND)=272.530 E(ANGL)=356.194 | | E(IMPR)=96.491 E(VDW )=14.990 E(CDIH)=28.492 E(NOE )=13.497 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1583.343 E(kin)=799.303 temperature=996.847 | | Etotal =784.040 grad(E)=68.368 E(BOND)=260.212 E(ANGL)=366.086 | | E(IMPR)=86.715 E(VDW )=14.997 E(CDIH)=34.133 E(NOE )=21.896 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1580.304 E(kin)=738.113 temperature=920.533 | | Etotal =842.192 grad(E)=69.200 E(BOND)=290.992 E(ANGL)=379.259 | | E(IMPR)=89.015 E(VDW )=15.910 E(CDIH)=41.103 E(NOE )=25.913 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1575.615 E(kin)=804.447 temperature=1003.262 | | Etotal =771.168 grad(E)=65.387 E(BOND)=275.836 E(ANGL)=322.874 | | E(IMPR)=87.101 E(VDW )=17.262 E(CDIH)=41.534 E(NOE )=26.560 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1577.722 E(kin)=820.488 temperature=1023.267 | | Etotal =757.234 grad(E)=66.550 E(BOND)=239.650 E(ANGL)=357.154 | | E(IMPR)=86.037 E(VDW )=17.850 E(CDIH)=41.172 E(NOE )=15.371 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1619.545 E(kin)=818.961 temperature=1021.362 | | Etotal =800.585 grad(E)=68.808 E(BOND)=281.433 E(ANGL)=352.622 | | E(IMPR)=84.989 E(VDW )=17.966 E(CDIH)=32.062 E(NOE )=31.512 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1596.908 E(kin)=765.313 temperature=954.456 | | Etotal =831.595 grad(E)=67.166 E(BOND)=297.883 E(ANGL)=368.554 | | E(IMPR)=81.576 E(VDW )=17.657 E(CDIH)=43.906 E(NOE )=22.019 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1613.093 E(kin)=823.686 temperature=1027.256 | | Etotal =789.407 grad(E)=68.916 E(BOND)=249.266 E(ANGL)=379.457 | | E(IMPR)=82.045 E(VDW )=18.850 E(CDIH)=36.916 E(NOE )=22.873 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1581.090 E(kin)=796.297 temperature=993.098 | | Etotal =784.793 grad(E)=67.981 E(BOND)=299.522 E(ANGL)=326.953 | | E(IMPR)=69.533 E(VDW )=20.819 E(CDIH)=35.293 E(NOE )=32.673 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1593.603 E(kin)=824.707 temperature=1028.529 | | Etotal =768.896 grad(E)=66.384 E(BOND)=272.599 E(ANGL)=334.700 | | E(IMPR)=89.670 E(VDW )=21.470 E(CDIH)=27.788 E(NOE )=22.669 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1566.470 E(kin)=827.229 temperature=1031.675 | | Etotal =739.241 grad(E)=66.634 E(BOND)=259.344 E(ANGL)=342.760 | | E(IMPR)=75.642 E(VDW )=21.111 E(CDIH)=33.089 E(NOE )=7.295 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1614.454 E(kin)=816.276 temperature=1018.015 | | Etotal =798.177 grad(E)=65.706 E(BOND)=255.957 E(ANGL)=371.623 | | E(IMPR)=99.880 E(VDW )=18.067 E(CDIH)=38.436 E(NOE )=14.214 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1576.299 E(kin)=808.869 temperature=1008.777 | | Etotal =767.430 grad(E)=67.838 E(BOND)=280.628 E(ANGL)=351.329 | | E(IMPR)=59.808 E(VDW )=16.140 E(CDIH)=35.314 E(NOE )=24.211 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1618.158 E(kin)=800.748 temperature=998.649 | | Etotal =817.410 grad(E)=69.298 E(BOND)=297.667 E(ANGL)=361.015 | | E(IMPR)=82.502 E(VDW )=17.620 E(CDIH)=36.651 E(NOE )=21.955 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1561.847 E(kin)=798.857 temperature=996.290 | | Etotal =762.990 grad(E)=64.479 E(BOND)=253.098 E(ANGL)=355.672 | | E(IMPR)=82.506 E(VDW )=17.314 E(CDIH)=36.702 E(NOE )=17.698 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1548.550 E(kin)=790.676 temperature=986.088 | | Etotal =757.874 grad(E)=66.550 E(BOND)=276.143 E(ANGL)=339.622 | | E(IMPR)=74.808 E(VDW )=16.108 E(CDIH)=35.944 E(NOE )=15.249 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1583.191 E(kin)=730.808 temperature=911.423 | | Etotal =852.383 grad(E)=70.406 E(BOND)=261.907 E(ANGL)=420.179 | | E(IMPR)=93.003 E(VDW )=16.008 E(CDIH)=32.858 E(NOE )=28.427 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1593.663 E(kin)=809.251 temperature=1009.253 | | Etotal =784.412 grad(E)=67.505 E(BOND)=268.722 E(ANGL)=350.705 | | E(IMPR)=94.107 E(VDW )=16.469 E(CDIH)=33.139 E(NOE )=21.270 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1582.081 E(kin)=794.231 temperature=990.521 | | Etotal =787.850 grad(E)=64.914 E(BOND)=285.130 E(ANGL)=345.997 | | E(IMPR)=69.844 E(VDW )=17.232 E(CDIH)=48.782 E(NOE )=20.864 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1567.349 E(kin)=838.270 temperature=1045.444 | | Etotal =729.079 grad(E)=64.747 E(BOND)=249.278 E(ANGL)=337.398 | | E(IMPR)=71.639 E(VDW )=19.434 E(CDIH)=35.671 E(NOE )=15.659 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1616.890 E(kin)=806.113 temperature=1005.340 | | Etotal =810.777 grad(E)=69.089 E(BOND)=291.289 E(ANGL)=336.823 | | E(IMPR)=95.555 E(VDW )=22.524 E(CDIH)=34.173 E(NOE )=30.413 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1603.889 E(kin)=789.126 temperature=984.154 | | Etotal =814.763 grad(E)=67.381 E(BOND)=294.930 E(ANGL)=372.472 | | E(IMPR)=73.016 E(VDW )=23.628 E(CDIH)=30.318 E(NOE )=20.399 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1591.371 E(kin)=792.084 temperature=987.844 | | Etotal =799.287 grad(E)=67.310 E(BOND)=282.823 E(ANGL)=359.556 | | E(IMPR)=69.751 E(VDW )=26.853 E(CDIH)=34.191 E(NOE )=26.113 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1623.050 E(kin)=844.008 temperature=1052.600 | | Etotal =779.042 grad(E)=63.995 E(BOND)=259.763 E(ANGL)=349.565 | | E(IMPR)=74.133 E(VDW )=30.010 E(CDIH)=42.115 E(NOE )=23.456 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1654.824 E(kin)=790.693 temperature=986.109 | | Etotal =864.130 grad(E)=68.191 E(BOND)=279.911 E(ANGL)=420.820 | | E(IMPR)=71.378 E(VDW )=32.512 E(CDIH)=43.100 E(NOE )=16.410 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1662.871 E(kin)=820.242 temperature=1022.960 | | Etotal =842.629 grad(E)=66.349 E(BOND)=288.817 E(ANGL)=358.066 | | E(IMPR)=85.610 E(VDW )=35.757 E(CDIH)=50.637 E(NOE )=23.743 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1645.883 E(kin)=817.221 temperature=1019.193 | | Etotal =828.662 grad(E)=66.330 E(BOND)=265.625 E(ANGL)=370.974 | | E(IMPR)=74.675 E(VDW )=33.180 E(CDIH)=57.750 E(NOE )=26.458 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1640.198 E(kin)=808.944 temperature=1008.870 | | Etotal =831.254 grad(E)=69.540 E(BOND)=280.788 E(ANGL)=375.254 | | E(IMPR)=78.253 E(VDW )=30.970 E(CDIH)=49.617 E(NOE )=16.372 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1636.621 E(kin)=788.619 temperature=983.522 | | Etotal =848.002 grad(E)=68.051 E(BOND)=305.933 E(ANGL)=340.839 | | E(IMPR)=98.453 E(VDW )=29.894 E(CDIH)=49.840 E(NOE )=23.042 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1628.705 E(kin)=778.963 temperature=971.480 | | Etotal =849.742 grad(E)=66.512 E(BOND)=308.907 E(ANGL)=356.571 | | E(IMPR)=72.423 E(VDW )=29.978 E(CDIH)=52.373 E(NOE )=29.490 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1586.276 E(kin)=816.982 temperature=1018.894 | | Etotal =769.295 grad(E)=64.974 E(BOND)=265.437 E(ANGL)=335.004 | | E(IMPR)=82.256 E(VDW )=25.932 E(CDIH)=35.610 E(NOE )=25.057 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1612.349 E(kin)=816.005 temperature=1017.676 | | Etotal =796.345 grad(E)=63.814 E(BOND)=273.995 E(ANGL)=368.088 | | E(IMPR)=71.381 E(VDW )=23.148 E(CDIH)=33.134 E(NOE )=26.599 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1584.181 E(kin)=803.359 temperature=1001.906 | | Etotal =780.822 grad(E)=64.651 E(BOND)=281.952 E(ANGL)=333.656 | | E(IMPR)=82.885 E(VDW )=21.364 E(CDIH)=29.521 E(NOE )=31.443 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1610.126 E(kin)=801.476 temperature=999.557 | | Etotal =808.650 grad(E)=62.983 E(BOND)=260.667 E(ANGL)=370.654 | | E(IMPR)=88.708 E(VDW )=23.586 E(CDIH)=45.814 E(NOE )=19.221 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1634.310 E(kin)=765.815 temperature=955.083 | | Etotal =868.495 grad(E)=66.798 E(BOND)=292.288 E(ANGL)=395.539 | | E(IMPR)=88.427 E(VDW )=24.858 E(CDIH)=50.148 E(NOE )=17.235 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1623.079 E(kin)=773.708 temperature=964.926 | | Etotal =849.371 grad(E)=68.583 E(BOND)=269.854 E(ANGL)=415.983 | | E(IMPR)=68.915 E(VDW )=26.849 E(CDIH)=46.909 E(NOE )=20.860 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1620.723 E(kin)=754.619 temperature=941.119 | | Etotal =866.104 grad(E)=68.587 E(BOND)=280.171 E(ANGL)=433.141 | | E(IMPR)=73.699 E(VDW )=29.718 E(CDIH)=40.093 E(NOE )=9.282 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1619.946 E(kin)=787.519 temperature=982.150 | | Etotal =832.427 grad(E)=66.787 E(BOND)=292.573 E(ANGL)=394.000 | | E(IMPR)=73.379 E(VDW )=30.585 E(CDIH)=37.294 E(NOE )=4.597 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1586.319 E(kin)=792.841 temperature=988.788 | | Etotal =793.477 grad(E)=64.930 E(BOND)=252.653 E(ANGL)=374.527 | | E(IMPR)=82.985 E(VDW )=34.178 E(CDIH)=37.947 E(NOE )=11.187 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1601.866 E(kin)=813.818 temperature=1014.949 | | Etotal =788.048 grad(E)=67.217 E(BOND)=287.803 E(ANGL)=339.069 | | E(IMPR)=78.376 E(VDW )=35.071 E(CDIH)=32.115 E(NOE )=15.613 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1598.316 E(kin)=823.039 temperature=1026.449 | | Etotal =775.277 grad(E)=64.839 E(BOND)=247.473 E(ANGL)=361.400 | | E(IMPR)=88.776 E(VDW )=32.505 E(CDIH)=34.851 E(NOE )=10.272 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1602.648 E(kin)=766.491 temperature=955.925 | | Etotal =836.157 grad(E)=65.324 E(BOND)=267.303 E(ANGL)=391.410 | | E(IMPR)=92.795 E(VDW )=29.831 E(CDIH)=33.393 E(NOE )=21.425 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1633.209 E(kin)=795.694 temperature=992.346 | | Etotal =837.515 grad(E)=66.319 E(BOND)=250.291 E(ANGL)=427.330 | | E(IMPR)=75.378 E(VDW )=26.420 E(CDIH)=30.499 E(NOE )=27.598 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1629.800 E(kin)=827.426 temperature=1031.920 | | Etotal =802.374 grad(E)=66.394 E(BOND)=282.541 E(ANGL)=355.593 | | E(IMPR)=79.929 E(VDW )=24.543 E(CDIH)=35.621 E(NOE )=24.147 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1606.377 E(kin)=783.865 temperature=977.594 | | Etotal =822.511 grad(E)=68.259 E(BOND)=319.865 E(ANGL)=350.626 | | E(IMPR)=71.012 E(VDW )=25.004 E(CDIH)=37.097 E(NOE )=18.908 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1603.569 E(kin)=796.127 temperature=992.886 | | Etotal =807.441 grad(E)=68.762 E(BOND)=271.619 E(ANGL)=400.109 | | E(IMPR)=72.692 E(VDW )=25.562 E(CDIH)=24.625 E(NOE )=12.834 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1615.605 E(kin)=790.018 temperature=985.267 | | Etotal =825.587 grad(E)=69.024 E(BOND)=266.839 E(ANGL)=417.134 | | E(IMPR)=70.986 E(VDW )=22.988 E(CDIH)=30.462 E(NOE )=17.177 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1639.305 E(kin)=813.724 temperature=1014.832 | | Etotal =825.580 grad(E)=68.389 E(BOND)=285.351 E(ANGL)=389.660 | | E(IMPR)=87.140 E(VDW )=20.121 E(CDIH)=34.799 E(NOE )=8.509 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1597.636 E(kin)=804.015 temperature=1002.723 | | Etotal =793.621 grad(E)=65.693 E(BOND)=231.519 E(ANGL)=414.972 | | E(IMPR)=76.112 E(VDW )=18.884 E(CDIH)=32.945 E(NOE )=19.188 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1585.970 E(kin)=778.261 temperature=970.605 | | Etotal =807.708 grad(E)=65.766 E(BOND)=276.741 E(ANGL)=377.111 | | E(IMPR)=83.934 E(VDW )=17.370 E(CDIH)=34.416 E(NOE )=18.135 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1614.165 E(kin)=793.635 temperature=989.777 | | Etotal =820.531 grad(E)=69.003 E(BOND)=274.999 E(ANGL)=393.497 | | E(IMPR)=75.172 E(VDW )=18.428 E(CDIH)=36.666 E(NOE )=21.769 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1613.514 E(kin)=826.949 temperature=1031.324 | | Etotal =786.565 grad(E)=64.170 E(BOND)=255.406 E(ANGL)=366.576 | | E(IMPR)=88.524 E(VDW )=18.960 E(CDIH)=30.912 E(NOE )=26.188 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1584.339 E(kin)=820.819 temperature=1023.680 | | Etotal =763.520 grad(E)=62.940 E(BOND)=262.380 E(ANGL)=368.053 | | E(IMPR)=71.448 E(VDW )=18.049 E(CDIH)=29.439 E(NOE )=14.152 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1603.328 E(kin)=799.998 temperature=997.714 | | Etotal =803.330 grad(E)=67.791 E(BOND)=296.466 E(ANGL)=361.430 | | E(IMPR)=63.274 E(VDW )=15.621 E(CDIH)=41.661 E(NOE )=24.878 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1631.660 E(kin)=830.752 temperature=1036.068 | | Etotal =800.908 grad(E)=64.986 E(BOND)=248.117 E(ANGL)=374.016 | | E(IMPR)=93.068 E(VDW )=15.519 E(CDIH)=37.017 E(NOE )=33.172 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1596.234 E(kin)=762.471 temperature=950.911 | | Etotal =833.763 grad(E)=69.370 E(BOND)=294.218 E(ANGL)=388.243 | | E(IMPR)=91.955 E(VDW )=15.095 E(CDIH)=26.670 E(NOE )=17.582 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1588.319 E(kin)=828.282 temperature=1032.988 | | Etotal =760.037 grad(E)=64.067 E(BOND)=252.813 E(ANGL)=368.797 | | E(IMPR)=72.439 E(VDW )=16.076 E(CDIH)=37.790 E(NOE )=12.122 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1602.306 E(kin)=804.011 temperature=1002.719 | | Etotal =798.294 grad(E)=65.764 E(BOND)=279.823 E(ANGL)=353.666 | | E(IMPR)=86.522 E(VDW )=19.242 E(CDIH)=42.781 E(NOE )=16.262 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1600.146 E(kin)=798.898 temperature=996.341 | | Etotal =801.248 grad(E)=66.103 E(BOND)=279.145 E(ANGL)=373.205 | | E(IMPR)=75.162 E(VDW )=18.079 E(CDIH)=39.975 E(NOE )=15.683 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1599.881 E(kin)=816.902 temperature=1018.795 | | Etotal =782.979 grad(E)=67.023 E(BOND)=266.883 E(ANGL)=356.796 | | E(IMPR)=77.097 E(VDW )=17.257 E(CDIH)=43.682 E(NOE )=21.263 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2759.236 E(kin)=815.896 temperature=1017.540 | | Etotal =1943.341 grad(E)=146.041 E(BOND)=249.507 E(ANGL)=994.268 | | E(IMPR)=628.828 E(VDW )=16.069 E(CDIH)=31.821 E(NOE )=22.848 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1825.743 E(kin)=866.289 temperature=1080.388 | | Etotal =959.454 grad(E)=105.291 E(BOND)=230.469 E(ANGL)=501.096 | | E(IMPR)=159.254 E(VDW )=15.487 E(CDIH)=40.194 E(NOE )=12.954 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1723.805 E(kin)=779.332 temperature=971.939 | | Etotal =944.474 grad(E)=101.975 E(BOND)=292.339 E(ANGL)=445.849 | | E(IMPR)=135.097 E(VDW )=16.120 E(CDIH)=35.950 E(NOE )=19.118 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1717.659 E(kin)=812.013 temperature=1012.698 | | Etotal =905.646 grad(E)=97.554 E(BOND)=292.144 E(ANGL)=388.113 | | E(IMPR)=148.877 E(VDW )=16.067 E(CDIH)=41.863 E(NOE )=18.582 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1711.928 E(kin)=801.765 temperature=999.917 | | Etotal =910.163 grad(E)=100.480 E(BOND)=321.151 E(ANGL)=379.007 | | E(IMPR)=137.493 E(VDW )=15.753 E(CDIH)=40.272 E(NOE )=16.488 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1708.764 E(kin)=853.834 temperature=1064.855 | | Etotal =854.930 grad(E)=96.821 E(BOND)=253.991 E(ANGL)=405.635 | | E(IMPR)=130.075 E(VDW )=16.583 E(CDIH)=30.044 E(NOE )=18.601 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1718.609 E(kin)=747.912 temperature=932.755 | | Etotal =970.696 grad(E)=103.659 E(BOND)=274.778 E(ANGL)=486.881 | | E(IMPR)=139.282 E(VDW )=18.687 E(CDIH)=34.441 E(NOE )=16.628 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1725.214 E(kin)=819.544 temperature=1022.090 | | Etotal =905.670 grad(E)=98.091 E(BOND)=291.351 E(ANGL)=409.077 | | E(IMPR)=119.249 E(VDW )=19.587 E(CDIH)=40.733 E(NOE )=25.674 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1715.264 E(kin)=796.325 temperature=993.132 | | Etotal =918.939 grad(E)=96.556 E(BOND)=314.381 E(ANGL)=412.575 | | E(IMPR)=127.850 E(VDW )=18.310 E(CDIH)=29.488 E(NOE )=16.335 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1726.916 E(kin)=840.660 temperature=1048.425 | | Etotal =886.256 grad(E)=98.467 E(BOND)=271.567 E(ANGL)=410.234 | | E(IMPR)=126.087 E(VDW )=17.194 E(CDIH)=34.718 E(NOE )=26.456 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1708.755 E(kin)=855.154 temperature=1066.500 | | Etotal =853.601 grad(E)=96.595 E(BOND)=276.955 E(ANGL)=389.427 | | E(IMPR)=116.966 E(VDW )=16.982 E(CDIH)=41.070 E(NOE )=12.201 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1714.968 E(kin)=813.891 temperature=1015.040 | | Etotal =901.077 grad(E)=98.152 E(BOND)=288.501 E(ANGL)=407.569 | | E(IMPR)=129.039 E(VDW )=17.110 E(CDIH)=39.079 E(NOE )=19.780 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1718.089 E(kin)=811.783 temperature=1012.411 | | Etotal =906.306 grad(E)=96.070 E(BOND)=303.791 E(ANGL)=421.722 | | E(IMPR)=113.026 E(VDW )=15.915 E(CDIH)=36.486 E(NOE )=15.366 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1729.427 E(kin)=793.022 temperature=989.014 | | Etotal =936.405 grad(E)=103.628 E(BOND)=296.631 E(ANGL)=398.543 | | E(IMPR)=168.443 E(VDW )=14.766 E(CDIH)=42.474 E(NOE )=15.548 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1707.597 E(kin)=814.073 temperature=1015.266 | | Etotal =893.524 grad(E)=100.756 E(BOND)=292.395 E(ANGL)=385.656 | | E(IMPR)=147.959 E(VDW )=15.979 E(CDIH)=40.640 E(NOE )=10.896 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1707.888 E(kin)=796.650 temperature=993.538 | | Etotal =911.238 grad(E)=100.668 E(BOND)=262.628 E(ANGL)=427.537 | | E(IMPR)=151.764 E(VDW )=15.691 E(CDIH)=40.775 E(NOE )=12.843 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1705.844 E(kin)=764.448 temperature=953.377 | | Etotal =941.396 grad(E)=102.434 E(BOND)=306.089 E(ANGL)=411.197 | | E(IMPR)=147.917 E(VDW )=14.151 E(CDIH)=42.418 E(NOE )=19.623 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1709.466 E(kin)=769.262 temperature=959.381 | | Etotal =940.205 grad(E)=99.871 E(BOND)=256.487 E(ANGL)=455.310 | | E(IMPR)=147.815 E(VDW )=15.089 E(CDIH)=38.054 E(NOE )=27.450 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1737.154 E(kin)=808.608 temperature=1008.451 | | Etotal =928.546 grad(E)=100.224 E(BOND)=300.377 E(ANGL)=421.922 | | E(IMPR)=131.615 E(VDW )=16.024 E(CDIH)=36.351 E(NOE )=22.256 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1725.323 E(kin)=778.145 temperature=970.459 | | Etotal =947.178 grad(E)=101.367 E(BOND)=259.669 E(ANGL)=502.467 | | E(IMPR)=118.345 E(VDW )=15.265 E(CDIH)=36.230 E(NOE )=15.202 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1728.201 E(kin)=791.480 temperature=987.090 | | Etotal =936.722 grad(E)=103.772 E(BOND)=302.281 E(ANGL)=431.140 | | E(IMPR)=121.187 E(VDW )=15.127 E(CDIH)=41.824 E(NOE )=25.163 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1710.120 E(kin)=818.613 temperature=1020.929 | | Etotal =891.507 grad(E)=93.635 E(BOND)=315.406 E(ANGL)=403.518 | | E(IMPR)=100.951 E(VDW )=15.433 E(CDIH)=34.575 E(NOE )=21.625 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1723.019 E(kin)=816.178 temperature=1017.891 | | Etotal =906.841 grad(E)=99.765 E(BOND)=299.970 E(ANGL)=393.054 | | E(IMPR)=129.316 E(VDW )=15.893 E(CDIH)=34.039 E(NOE )=34.569 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1714.077 E(kin)=787.755 temperature=982.445 | | Etotal =926.321 grad(E)=97.112 E(BOND)=303.467 E(ANGL)=439.121 | | E(IMPR)=112.943 E(VDW )=16.605 E(CDIH)=36.302 E(NOE )=17.882 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1724.107 E(kin)=808.836 temperature=1008.736 | | Etotal =915.271 grad(E)=101.977 E(BOND)=295.296 E(ANGL)=428.022 | | E(IMPR)=117.664 E(VDW )=15.936 E(CDIH)=32.667 E(NOE )=25.686 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1713.566 E(kin)=846.350 temperature=1055.521 | | Etotal =867.216 grad(E)=95.989 E(BOND)=323.290 E(ANGL)=376.465 | | E(IMPR)=104.071 E(VDW )=15.659 E(CDIH)=31.537 E(NOE )=16.194 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1729.463 E(kin)=768.455 temperature=958.375 | | Etotal =961.007 grad(E)=102.520 E(BOND)=323.212 E(ANGL)=446.674 | | E(IMPR)=117.956 E(VDW )=15.844 E(CDIH)=39.555 E(NOE )=17.765 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1722.174 E(kin)=739.163 temperature=921.843 | | Etotal =983.011 grad(E)=102.173 E(BOND)=292.551 E(ANGL)=465.624 | | E(IMPR)=145.765 E(VDW )=15.173 E(CDIH)=42.026 E(NOE )=21.873 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1692.818 E(kin)=806.647 temperature=1006.005 | | Etotal =886.171 grad(E)=100.959 E(BOND)=291.299 E(ANGL)=404.170 | | E(IMPR)=120.635 E(VDW )=14.301 E(CDIH)=37.153 E(NOE )=18.615 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1715.002 E(kin)=801.477 temperature=999.558 | | Etotal =913.525 grad(E)=99.874 E(BOND)=313.072 E(ANGL)=419.341 | | E(IMPR)=114.672 E(VDW )=14.941 E(CDIH)=38.263 E(NOE )=13.236 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1713.284 E(kin)=798.938 temperature=996.391 | | Etotal =914.347 grad(E)=96.677 E(BOND)=292.232 E(ANGL)=441.553 | | E(IMPR)=96.014 E(VDW )=16.087 E(CDIH)=41.142 E(NOE )=27.319 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1697.431 E(kin)=787.808 temperature=982.511 | | Etotal =909.622 grad(E)=98.023 E(BOND)=335.650 E(ANGL)=391.671 | | E(IMPR)=115.138 E(VDW )=16.597 E(CDIH)=36.764 E(NOE )=13.802 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1710.449 E(kin)=789.134 temperature=984.164 | | Etotal =921.315 grad(E)=96.316 E(BOND)=277.566 E(ANGL)=477.037 | | E(IMPR)=100.839 E(VDW )=15.875 E(CDIH)=33.758 E(NOE )=16.239 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1698.573 E(kin)=799.795 temperature=997.461 | | Etotal =898.778 grad(E)=97.286 E(BOND)=313.889 E(ANGL)=432.519 | | E(IMPR)=83.516 E(VDW )=13.965 E(CDIH)=36.542 E(NOE )=18.348 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1712.331 E(kin)=762.686 temperature=951.180 | | Etotal =949.645 grad(E)=102.447 E(BOND)=318.551 E(ANGL)=462.035 | | E(IMPR)=98.609 E(VDW )=14.436 E(CDIH)=36.659 E(NOE )=19.357 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1703.208 E(kin)=828.767 temperature=1033.592 | | Etotal =874.441 grad(E)=94.122 E(BOND)=303.788 E(ANGL)=379.491 | | E(IMPR)=102.115 E(VDW )=13.486 E(CDIH)=39.451 E(NOE )=36.110 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1712.308 E(kin)=797.126 temperature=994.131 | | Etotal =915.182 grad(E)=95.888 E(BOND)=287.783 E(ANGL)=440.798 | | E(IMPR)=110.779 E(VDW )=13.650 E(CDIH)=36.664 E(NOE )=25.507 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1721.368 E(kin)=828.070 temperature=1032.723 | | Etotal =893.297 grad(E)=97.608 E(BOND)=275.904 E(ANGL)=446.303 | | E(IMPR)=94.052 E(VDW )=14.738 E(CDIH)=42.646 E(NOE )=19.655 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1716.804 E(kin)=823.111 temperature=1026.539 | | Etotal =893.693 grad(E)=94.867 E(BOND)=314.844 E(ANGL)=411.792 | | E(IMPR)=88.706 E(VDW )=15.721 E(CDIH)=48.116 E(NOE )=14.514 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1730.060 E(kin)=784.374 temperature=978.228 | | Etotal =945.686 grad(E)=100.670 E(BOND)=345.002 E(ANGL)=423.776 | | E(IMPR)=93.170 E(VDW )=15.803 E(CDIH)=44.893 E(NOE )=23.041 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1699.145 E(kin)=795.881 temperature=992.579 | | Etotal =903.263 grad(E)=98.742 E(BOND)=309.199 E(ANGL)=404.847 | | E(IMPR)=116.512 E(VDW )=17.145 E(CDIH)=38.710 E(NOE )=16.849 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1705.234 E(kin)=793.925 temperature=990.140 | | Etotal =911.309 grad(E)=100.115 E(BOND)=301.862 E(ANGL)=424.615 | | E(IMPR)=107.431 E(VDW )=19.185 E(CDIH)=30.404 E(NOE )=27.813 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1704.852 E(kin)=779.914 temperature=972.666 | | Etotal =924.937 grad(E)=95.007 E(BOND)=294.382 E(ANGL)=445.374 | | E(IMPR)=98.383 E(VDW )=19.460 E(CDIH)=32.984 E(NOE )=34.355 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1722.889 E(kin)=774.539 temperature=965.962 | | Etotal =948.351 grad(E)=98.065 E(BOND)=316.041 E(ANGL)=446.571 | | E(IMPR)=108.862 E(VDW )=20.832 E(CDIH)=31.288 E(NOE )=24.757 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1717.548 E(kin)=805.015 temperature=1003.971 | | Etotal =912.533 grad(E)=99.359 E(BOND)=302.140 E(ANGL)=442.018 | | E(IMPR)=91.383 E(VDW )=22.314 E(CDIH)=33.009 E(NOE )=21.668 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1707.275 E(kin)=797.158 temperature=994.171 | | Etotal =910.117 grad(E)=97.483 E(BOND)=318.261 E(ANGL)=417.850 | | E(IMPR)=101.755 E(VDW )=22.141 E(CDIH)=35.018 E(NOE )=15.091 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1710.084 E(kin)=785.174 temperature=979.226 | | Etotal =924.910 grad(E)=100.712 E(BOND)=338.530 E(ANGL)=398.431 | | E(IMPR)=106.016 E(VDW )=22.425 E(CDIH)=36.633 E(NOE )=22.876 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1722.547 E(kin)=774.994 temperature=966.530 | | Etotal =947.553 grad(E)=105.050 E(BOND)=314.597 E(ANGL)=454.073 | | E(IMPR)=104.199 E(VDW )=22.407 E(CDIH)=32.390 E(NOE )=19.886 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1707.224 E(kin)=839.076 temperature=1046.450 | | Etotal =868.147 grad(E)=99.582 E(BOND)=306.741 E(ANGL)=374.360 | | E(IMPR)=105.764 E(VDW )=22.826 E(CDIH)=33.019 E(NOE )=25.438 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1695.346 E(kin)=770.316 temperature=960.696 | | Etotal =925.030 grad(E)=99.456 E(BOND)=318.936 E(ANGL)=437.610 | | E(IMPR)=97.260 E(VDW )=24.868 E(CDIH)=32.206 E(NOE )=14.150 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1708.811 E(kin)=782.790 temperature=976.253 | | Etotal =926.021 grad(E)=100.611 E(BOND)=331.238 E(ANGL)=400.112 | | E(IMPR)=112.498 E(VDW )=23.825 E(CDIH)=38.280 E(NOE )=20.067 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1700.821 E(kin)=762.902 temperature=951.449 | | Etotal =937.919 grad(E)=102.508 E(BOND)=325.922 E(ANGL)=416.092 | | E(IMPR)=127.249 E(VDW )=25.147 E(CDIH)=28.163 E(NOE )=15.345 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1716.493 E(kin)=812.066 temperature=1012.764 | | Etotal =904.427 grad(E)=101.106 E(BOND)=337.174 E(ANGL)=387.781 | | E(IMPR)=111.559 E(VDW )=23.466 E(CDIH)=27.827 E(NOE )=16.620 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1707.080 E(kin)=758.365 temperature=945.791 | | Etotal =948.715 grad(E)=100.911 E(BOND)=323.820 E(ANGL)=423.633 | | E(IMPR)=117.767 E(VDW )=24.159 E(CDIH)=29.156 E(NOE )=30.179 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1710.036 E(kin)=809.432 temperature=1009.478 | | Etotal =900.604 grad(E)=101.647 E(BOND)=302.820 E(ANGL)=424.912 | | E(IMPR)=99.069 E(VDW )=23.228 E(CDIH)=27.095 E(NOE )=23.480 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1696.016 E(kin)=823.820 temperature=1027.423 | | Etotal =872.196 grad(E)=97.376 E(BOND)=324.417 E(ANGL)=319.395 | | E(IMPR)=157.388 E(VDW )=23.025 E(CDIH)=25.414 E(NOE )=22.559 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1705.732 E(kin)=800.945 temperature=998.894 | | Etotal =904.787 grad(E)=101.128 E(BOND)=315.331 E(ANGL)=409.906 | | E(IMPR)=110.425 E(VDW )=23.578 E(CDIH)=34.396 E(NOE )=11.151 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1697.154 E(kin)=804.273 temperature=1003.045 | | Etotal =892.881 grad(E)=98.597 E(BOND)=301.936 E(ANGL)=392.926 | | E(IMPR)=121.540 E(VDW )=25.406 E(CDIH)=37.378 E(NOE )=13.695 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1698.975 E(kin)=769.090 temperature=959.166 | | Etotal =929.885 grad(E)=101.766 E(BOND)=323.089 E(ANGL)=409.704 | | E(IMPR)=120.275 E(VDW )=26.406 E(CDIH)=38.453 E(NOE )=11.957 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1724.514 E(kin)=814.805 temperature=1016.180 | | Etotal =909.709 grad(E)=102.354 E(BOND)=314.370 E(ANGL)=415.423 | | E(IMPR)=96.665 E(VDW )=25.652 E(CDIH)=43.857 E(NOE )=13.743 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1714.847 E(kin)=810.512 temperature=1010.826 | | Etotal =904.335 grad(E)=100.586 E(BOND)=301.412 E(ANGL)=421.961 | | E(IMPR)=106.410 E(VDW )=25.971 E(CDIH)=37.082 E(NOE )=11.500 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1694.087 E(kin)=769.150 temperature=959.242 | | Etotal =924.936 grad(E)=100.396 E(BOND)=292.610 E(ANGL)=465.257 | | E(IMPR)=100.800 E(VDW )=27.841 E(CDIH)=29.177 E(NOE )=9.251 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1713.871 E(kin)=812.480 temperature=1013.280 | | Etotal =901.391 grad(E)=97.767 E(BOND)=266.038 E(ANGL)=417.382 | | E(IMPR)=136.203 E(VDW )=27.778 E(CDIH)=36.155 E(NOE )=17.835 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1727.220 E(kin)=776.256 temperature=968.104 | | Etotal =950.963 grad(E)=99.329 E(BOND)=294.657 E(ANGL)=465.179 | | E(IMPR)=98.735 E(VDW )=25.678 E(CDIH)=43.158 E(NOE )=23.556 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1716.967 E(kin)=782.825 temperature=976.296 | | Etotal =934.142 grad(E)=102.265 E(BOND)=309.952 E(ANGL)=432.357 | | E(IMPR)=111.260 E(VDW )=24.389 E(CDIH)=43.319 E(NOE )=12.866 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1703.765 E(kin)=782.403 temperature=975.770 | | Etotal =921.362 grad(E)=99.779 E(BOND)=335.310 E(ANGL)=407.851 | | E(IMPR)=108.533 E(VDW )=22.414 E(CDIH)=30.335 E(NOE )=16.918 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1701.357 E(kin)=807.919 temperature=1007.592 | | Etotal =893.437 grad(E)=100.159 E(BOND)=321.769 E(ANGL)=398.611 | | E(IMPR)=103.579 E(VDW )=20.630 E(CDIH)=29.515 E(NOE )=19.334 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1712.526 E(kin)=788.885 temperature=983.853 | | Etotal =923.642 grad(E)=101.696 E(BOND)=305.722 E(ANGL)=427.302 | | E(IMPR)=105.947 E(VDW )=20.206 E(CDIH)=40.835 E(NOE )=23.630 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1710.668 E(kin)=833.855 temperature=1039.938 | | Etotal =876.813 grad(E)=97.099 E(BOND)=288.317 E(ANGL)=402.606 | | E(IMPR)=114.915 E(VDW )=17.675 E(CDIH)=35.432 E(NOE )=17.868 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1683.520 E(kin)=837.346 temperature=1044.292 | | Etotal =846.174 grad(E)=92.996 E(BOND)=290.667 E(ANGL)=394.432 | | E(IMPR)=89.050 E(VDW )=17.246 E(CDIH)=40.063 E(NOE )=14.716 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1721.096 E(kin)=808.453 temperature=1008.258 | | Etotal =912.643 grad(E)=99.456 E(BOND)=327.277 E(ANGL)=398.891 | | E(IMPR)=103.166 E(VDW )=15.391 E(CDIH)=49.724 E(NOE )=18.195 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1744.948 E(kin)=796.496 temperature=993.345 | | Etotal =948.453 grad(E)=103.473 E(BOND)=332.578 E(ANGL)=440.680 | | E(IMPR)=101.199 E(VDW )=14.833 E(CDIH)=49.174 E(NOE )=9.990 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1736.730 E(kin)=776.560 temperature=968.483 | | Etotal =960.170 grad(E)=102.069 E(BOND)=343.700 E(ANGL)=439.827 | | E(IMPR)=92.524 E(VDW )=15.022 E(CDIH)=43.100 E(NOE )=25.996 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1731.332 E(kin)=800.688 temperature=998.573 | | Etotal =930.645 grad(E)=101.905 E(BOND)=340.141 E(ANGL)=417.201 | | E(IMPR)=92.563 E(VDW )=14.840 E(CDIH)=46.140 E(NOE )=19.761 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1735.850 E(kin)=786.917 temperature=981.399 | | Etotal =948.934 grad(E)=104.153 E(BOND)=302.280 E(ANGL)=468.874 | | E(IMPR)=106.135 E(VDW )=16.380 E(CDIH)=37.689 E(NOE )=17.575 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1714.887 E(kin)=797.578 temperature=994.695 | | Etotal =917.309 grad(E)=102.667 E(BOND)=307.851 E(ANGL)=432.675 | | E(IMPR)=95.493 E(VDW )=17.827 E(CDIH)=42.151 E(NOE )=21.313 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1703.316 E(kin)=823.132 temperature=1026.564 | | Etotal =880.184 grad(E)=96.379 E(BOND)=259.123 E(ANGL)=407.055 | | E(IMPR)=130.386 E(VDW )=18.622 E(CDIH)=42.737 E(NOE )=22.262 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1715.690 E(kin)=838.695 temperature=1045.974 | | Etotal =876.995 grad(E)=97.723 E(BOND)=311.751 E(ANGL)=389.942 | | E(IMPR)=105.103 E(VDW )=20.592 E(CDIH)=35.733 E(NOE )=13.873 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1711.439 E(kin)=813.844 temperature=1014.982 | | Etotal =897.595 grad(E)=98.728 E(BOND)=291.469 E(ANGL)=423.182 | | E(IMPR)=112.190 E(VDW )=22.532 E(CDIH)=32.909 E(NOE )=15.312 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1729.937 E(kin)=829.543 temperature=1034.561 | | Etotal =900.394 grad(E)=99.094 E(BOND)=294.264 E(ANGL)=430.033 | | E(IMPR)=97.550 E(VDW )=23.324 E(CDIH)=35.047 E(NOE )=20.176 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1728.357 E(kin)=791.398 temperature=986.988 | | Etotal =936.958 grad(E)=99.659 E(BOND)=305.844 E(ANGL)=437.092 | | E(IMPR)=106.730 E(VDW )=22.600 E(CDIH)=40.512 E(NOE )=24.180 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1716.740 E(kin)=787.688 temperature=982.361 | | Etotal =929.051 grad(E)=104.307 E(BOND)=309.686 E(ANGL)=427.372 | | E(IMPR)=112.768 E(VDW )=20.944 E(CDIH)=32.790 E(NOE )=25.492 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1712.935 E(kin)=804.570 temperature=1003.415 | | Etotal =908.365 grad(E)=101.876 E(BOND)=325.043 E(ANGL)=422.411 | | E(IMPR)=99.903 E(VDW )=18.651 E(CDIH)=29.273 E(NOE )=13.085 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1708.660 E(kin)=799.187 temperature=996.701 | | Etotal =909.473 grad(E)=101.663 E(BOND)=331.438 E(ANGL)=405.244 | | E(IMPR)=99.431 E(VDW )=18.093 E(CDIH)=30.121 E(NOE )=25.147 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1693.467 E(kin)=802.833 temperature=1001.249 | | Etotal =890.634 grad(E)=100.775 E(BOND)=294.097 E(ANGL)=424.588 | | E(IMPR)=110.445 E(VDW )=16.204 E(CDIH)=27.333 E(NOE )=17.966 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1713.215 E(kin)=847.802 temperature=1057.332 | | Etotal =865.413 grad(E)=96.607 E(BOND)=262.482 E(ANGL)=449.881 | | E(IMPR)=91.002 E(VDW )=15.106 E(CDIH)=28.225 E(NOE )=18.718 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1705.291 E(kin)=804.648 temperature=1003.513 | | Etotal =900.642 grad(E)=102.329 E(BOND)=317.223 E(ANGL)=425.569 | | E(IMPR)=95.392 E(VDW )=15.256 E(CDIH)=30.715 E(NOE )=16.487 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1699.498 E(kin)=808.987 temperature=1008.924 | | Etotal =890.511 grad(E)=98.757 E(BOND)=292.042 E(ANGL)=403.423 | | E(IMPR)=120.436 E(VDW )=13.443 E(CDIH)=36.289 E(NOE )=24.877 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1716.675 E(kin)=812.903 temperature=1013.807 | | Etotal =903.772 grad(E)=99.388 E(BOND)=309.810 E(ANGL)=409.431 | | E(IMPR)=95.896 E(VDW )=14.201 E(CDIH)=40.378 E(NOE )=34.056 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1697.721 E(kin)=808.626 temperature=1008.474 | | Etotal =889.095 grad(E)=99.050 E(BOND)=276.534 E(ANGL)=395.034 | | E(IMPR)=134.254 E(VDW )=14.739 E(CDIH)=37.190 E(NOE )=31.344 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1719.335 E(kin)=818.679 temperature=1021.012 | | Etotal =900.655 grad(E)=97.341 E(BOND)=290.519 E(ANGL)=403.880 | | E(IMPR)=127.454 E(VDW )=15.552 E(CDIH)=37.204 E(NOE )=26.046 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1701.140 E(kin)=819.757 temperature=1022.356 | | Etotal =881.382 grad(E)=99.441 E(BOND)=272.996 E(ANGL)=406.039 | | E(IMPR)=132.800 E(VDW )=15.769 E(CDIH)=32.050 E(NOE )=21.728 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1696.802 E(kin)=818.605 temperature=1020.919 | | Etotal =878.197 grad(E)=93.359 E(BOND)=283.165 E(ANGL)=386.503 | | E(IMPR)=124.926 E(VDW )=14.735 E(CDIH)=45.564 E(NOE )=23.304 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1691.487 E(kin)=835.025 temperature=1041.397 | | Etotal =856.462 grad(E)=94.376 E(BOND)=328.007 E(ANGL)=370.934 | | E(IMPR)=87.053 E(VDW )=15.115 E(CDIH)=38.447 E(NOE )=16.906 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1697.030 E(kin)=849.344 temperature=1059.255 | | Etotal =847.686 grad(E)=94.853 E(BOND)=272.925 E(ANGL)=387.906 | | E(IMPR)=121.293 E(VDW )=15.670 E(CDIH)=26.452 E(NOE )=23.440 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1713.047 E(kin)=791.946 temperature=987.671 | | Etotal =921.101 grad(E)=100.229 E(BOND)=325.185 E(ANGL)=411.017 | | E(IMPR)=120.785 E(VDW )=14.857 E(CDIH)=28.236 E(NOE )=21.022 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1693.009 E(kin)=854.588 temperature=1065.794 | | Etotal =838.421 grad(E)=93.849 E(BOND)=289.481 E(ANGL)=356.304 | | E(IMPR)=108.226 E(VDW )=14.753 E(CDIH)=33.598 E(NOE )=36.059 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1677.679 E(kin)=833.876 temperature=1039.963 | | Etotal =843.803 grad(E)=91.406 E(BOND)=284.408 E(ANGL)=382.671 | | E(IMPR)=112.049 E(VDW )=14.171 E(CDIH)=32.293 E(NOE )=18.211 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1685.355 E(kin)=793.686 temperature=989.841 | | Etotal =891.669 grad(E)=96.375 E(BOND)=295.532 E(ANGL)=412.274 | | E(IMPR)=117.466 E(VDW )=16.092 E(CDIH)=28.110 E(NOE )=22.196 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1674.223 E(kin)=822.007 temperature=1025.162 | | Etotal =852.216 grad(E)=94.690 E(BOND)=296.859 E(ANGL)=407.298 | | E(IMPR)=91.883 E(VDW )=17.774 E(CDIH)=27.476 E(NOE )=10.926 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1673.918 E(kin)=825.497 temperature=1029.514 | | Etotal =848.422 grad(E)=95.593 E(BOND)=308.922 E(ANGL)=381.684 | | E(IMPR)=95.728 E(VDW )=17.745 E(CDIH)=25.050 E(NOE )=19.293 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1687.911 E(kin)=812.642 temperature=1013.483 | | Etotal =875.269 grad(E)=97.995 E(BOND)=302.000 E(ANGL)=390.758 | | E(IMPR)=115.777 E(VDW )=17.566 E(CDIH)=28.561 E(NOE )=20.607 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1701.502 E(kin)=755.339 temperature=942.017 | | Etotal =946.163 grad(E)=100.092 E(BOND)=319.115 E(ANGL)=447.274 | | E(IMPR)=122.809 E(VDW )=15.504 E(CDIH)=29.000 E(NOE )=12.462 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1668.012 E(kin)=793.633 temperature=989.775 | | Etotal =874.379 grad(E)=96.923 E(BOND)=338.832 E(ANGL)=363.251 | | E(IMPR)=109.041 E(VDW )=14.112 E(CDIH)=28.989 E(NOE )=20.154 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1685.147 E(kin)=802.063 temperature=1000.289 | | Etotal =883.084 grad(E)=97.221 E(BOND)=318.944 E(ANGL)=398.375 | | E(IMPR)=114.261 E(VDW )=13.363 E(CDIH)=22.812 E(NOE )=15.329 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1659.090 E(kin)=793.506 temperature=989.616 | | Etotal =865.585 grad(E)=97.314 E(BOND)=307.197 E(ANGL)=391.021 | | E(IMPR)=113.672 E(VDW )=14.047 E(CDIH)=26.992 E(NOE )=12.655 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1672.618 E(kin)=861.868 temperature=1074.874 | | Etotal =810.750 grad(E)=91.240 E(BOND)=272.082 E(ANGL)=390.692 | | E(IMPR)=94.470 E(VDW )=14.457 E(CDIH)=25.305 E(NOE )=13.743 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1702.463 E(kin)=829.154 temperature=1034.075 | | Etotal =873.309 grad(E)=96.117 E(BOND)=300.460 E(ANGL)=384.353 | | E(IMPR)=121.241 E(VDW )=13.594 E(CDIH)=25.319 E(NOE )=28.341 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1706.051 E(kin)=839.618 temperature=1047.125 | | Etotal =866.433 grad(E)=97.001 E(BOND)=271.280 E(ANGL)=428.663 | | E(IMPR)=107.691 E(VDW )=13.836 E(CDIH)=21.716 E(NOE )=23.248 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1677.961 E(kin)=853.761 temperature=1064.763 | | Etotal =824.200 grad(E)=94.469 E(BOND)=271.305 E(ANGL)=382.380 | | E(IMPR)=115.897 E(VDW )=13.974 E(CDIH)=27.476 E(NOE )=13.169 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1665.976 E(kin)=784.976 temperature=978.979 | | Etotal =881.000 grad(E)=92.139 E(BOND)=285.721 E(ANGL)=437.983 | | E(IMPR)=91.030 E(VDW )=14.095 E(CDIH)=31.513 E(NOE )=20.657 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1666.400 E(kin)=764.793 temperature=953.807 | | Etotal =901.607 grad(E)=96.402 E(BOND)=311.033 E(ANGL)=424.075 | | E(IMPR)=113.494 E(VDW )=13.900 E(CDIH)=24.242 E(NOE )=14.863 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1678.021 E(kin)=788.139 temperature=982.923 | | Etotal =889.882 grad(E)=95.268 E(BOND)=326.655 E(ANGL)=395.316 | | E(IMPR)=109.819 E(VDW )=15.263 E(CDIH)=28.630 E(NOE )=14.200 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1690.550 E(kin)=846.851 temperature=1056.145 | | Etotal =843.699 grad(E)=96.183 E(BOND)=295.487 E(ANGL)=383.829 | | E(IMPR)=97.997 E(VDW )=15.730 E(CDIH)=33.738 E(NOE )=16.918 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1692.292 E(kin)=804.160 temperature=1002.904 | | Etotal =888.133 grad(E)=96.678 E(BOND)=325.949 E(ANGL)=379.642 | | E(IMPR)=116.367 E(VDW )=15.354 E(CDIH)=32.492 E(NOE )=18.327 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1691.293 E(kin)=839.775 temperature=1047.321 | | Etotal =851.518 grad(E)=92.335 E(BOND)=291.876 E(ANGL)=398.227 | | E(IMPR)=91.851 E(VDW )=13.991 E(CDIH)=35.989 E(NOE )=19.584 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1712.476 E(kin)=846.169 temperature=1055.295 | | Etotal =866.308 grad(E)=97.461 E(BOND)=262.158 E(ANGL)=435.855 | | E(IMPR)=93.405 E(VDW )=13.247 E(CDIH)=38.236 E(NOE )=23.408 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1701.087 E(kin)=825.021 temperature=1028.920 | | Etotal =876.066 grad(E)=98.179 E(BOND)=296.372 E(ANGL)=405.437 | | E(IMPR)=108.963 E(VDW )=14.614 E(CDIH)=33.343 E(NOE )=17.337 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1713.396 E(kin)=786.157 temperature=980.451 | | Etotal =927.239 grad(E)=103.053 E(BOND)=284.844 E(ANGL)=452.991 | | E(IMPR)=107.068 E(VDW )=15.207 E(CDIH)=35.677 E(NOE )=31.452 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1709.979 E(kin)=803.763 temperature=1002.409 | | Etotal =906.216 grad(E)=101.777 E(BOND)=306.616 E(ANGL)=437.810 | | E(IMPR)=90.182 E(VDW )=15.634 E(CDIH)=41.567 E(NOE )=14.408 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1709.964 E(kin)=857.944 temperature=1069.981 | | Etotal =852.019 grad(E)=94.018 E(BOND)=298.694 E(ANGL)=396.499 | | E(IMPR)=90.238 E(VDW )=15.509 E(CDIH)=35.322 E(NOE )=15.758 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1724.749 E(kin)=840.433 temperature=1048.141 | | Etotal =884.316 grad(E)=95.934 E(BOND)=300.732 E(ANGL)=426.181 | | E(IMPR)=83.578 E(VDW )=15.290 E(CDIH)=35.645 E(NOE )=22.891 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1718.086 E(kin)=764.817 temperature=953.838 | | Etotal =953.268 grad(E)=102.495 E(BOND)=324.311 E(ANGL)=455.146 | | E(IMPR)=98.118 E(VDW )=15.158 E(CDIH)=36.979 E(NOE )=23.556 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1689.964 E(kin)=826.917 temperature=1031.285 | | Etotal =863.048 grad(E)=94.090 E(BOND)=284.129 E(ANGL)=423.476 | | E(IMPR)=91.467 E(VDW )=16.055 E(CDIH)=32.350 E(NOE )=15.570 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1691.454 E(kin)=805.851 temperature=1005.013 | | Etotal =885.603 grad(E)=94.946 E(BOND)=324.626 E(ANGL)=406.029 | | E(IMPR)=79.648 E(VDW )=15.387 E(CDIH)=40.370 E(NOE )=19.545 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1702.507 E(kin)=775.433 temperature=967.078 | | Etotal =927.074 grad(E)=98.017 E(BOND)=358.583 E(ANGL)=399.571 | | E(IMPR)=98.761 E(VDW )=14.489 E(CDIH)=37.774 E(NOE )=17.896 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1716.867 E(kin)=805.701 temperature=1004.826 | | Etotal =911.166 grad(E)=101.250 E(BOND)=342.788 E(ANGL)=403.637 | | E(IMPR)=93.511 E(VDW )=14.529 E(CDIH)=34.061 E(NOE )=22.640 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1685.628 E(kin)=859.169 temperature=1071.508 | | Etotal =826.459 grad(E)=94.175 E(BOND)=293.717 E(ANGL)=350.321 | | E(IMPR)=122.176 E(VDW )=13.783 E(CDIH)=35.843 E(NOE )=10.621 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1699.015 E(kin)=835.344 temperature=1041.794 | | Etotal =863.672 grad(E)=94.524 E(BOND)=292.887 E(ANGL)=404.641 | | E(IMPR)=108.071 E(VDW )=13.515 E(CDIH)=34.523 E(NOE )=10.035 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1684.512 E(kin)=790.151 temperature=985.433 | | Etotal =894.360 grad(E)=98.308 E(BOND)=315.018 E(ANGL)=406.091 | | E(IMPR)=115.698 E(VDW )=12.618 E(CDIH)=27.999 E(NOE )=16.936 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1679.755 E(kin)=779.004 temperature=971.531 | | Etotal =900.751 grad(E)=101.692 E(BOND)=303.308 E(ANGL)=446.113 | | E(IMPR)=98.159 E(VDW )=11.056 E(CDIH)=26.407 E(NOE )=15.709 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1685.601 E(kin)=807.945 temperature=1007.625 | | Etotal =877.655 grad(E)=99.156 E(BOND)=277.448 E(ANGL)=449.644 | | E(IMPR)=98.662 E(VDW )=11.250 E(CDIH)=26.484 E(NOE )=14.167 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1695.549 E(kin)=790.227 temperature=985.528 | | Etotal =905.321 grad(E)=103.449 E(BOND)=308.880 E(ANGL)=418.652 | | E(IMPR)=114.301 E(VDW )=11.491 E(CDIH)=30.902 E(NOE )=21.096 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1688.107 E(kin)=811.707 temperature=1012.317 | | Etotal =876.399 grad(E)=99.977 E(BOND)=282.954 E(ANGL)=418.581 | | E(IMPR)=103.042 E(VDW )=13.974 E(CDIH)=36.383 E(NOE )=21.465 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3163.008 E(kin)=777.464 temperature=969.610 | | Etotal =2385.544 grad(E)=123.195 E(BOND)=322.241 E(ANGL)=394.844 | | E(IMPR)=126.562 E(VDW )=8.676 E(CDIH)=1511.133 E(NOE )=22.089 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1467.036 E(kin)=766.534 temperature=955.978 | | Etotal =700.502 grad(E)=73.353 E(BOND)=173.006 E(ANGL)=321.048 | | E(IMPR)=62.655 E(VDW )=10.263 E(CDIH)=59.829 E(NOE )=73.701 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00629 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1470.491 E(kin)=766.534 temperature=955.978 | | Etotal =703.957 grad(E)=73.353 E(BOND)=173.006 E(ANGL)=321.048 | | E(IMPR)=62.655 E(VDW )=13.719 E(CDIH)=59.829 E(NOE )=73.701 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1397.891 E(kin)=720.159 temperature=898.143 | | Etotal =677.731 grad(E)=70.934 E(BOND)=196.075 E(ANGL)=302.914 | | E(IMPR)=63.443 E(VDW )=22.916 E(CDIH)=50.188 E(NOE )=42.194 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997937 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1405.951 E(kin)=720.159 temperature=898.143 | | Etotal =685.792 grad(E)=70.938 E(BOND)=196.075 E(ANGL)=302.914 | | E(IMPR)=63.443 E(VDW )=30.977 E(CDIH)=50.188 E(NOE )=42.194 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1313.706 E(kin)=695.006 temperature=866.772 | | Etotal =618.701 grad(E)=68.581 E(BOND)=170.375 E(ANGL)=271.919 | | E(IMPR)=53.668 E(VDW )=12.001 E(CDIH)=23.611 E(NOE )=87.126 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01973 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1317.322 E(kin)=695.006 temperature=866.772 | | Etotal =622.316 grad(E)=68.584 E(BOND)=170.375 E(ANGL)=271.919 | | E(IMPR)=53.668 E(VDW )=15.617 E(CDIH)=23.611 E(NOE )=87.126 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1361.885 E(kin)=599.972 temperature=748.252 | | Etotal =761.913 grad(E)=72.446 E(BOND)=186.488 E(ANGL)=329.140 | | E(IMPR)=81.749 E(VDW )=22.632 E(CDIH)=52.386 E(NOE )=89.518 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.935315 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1369.374 E(kin)=599.972 temperature=748.252 | | Etotal =769.402 grad(E)=72.456 E(BOND)=186.488 E(ANGL)=329.140 | | E(IMPR)=81.749 E(VDW )=30.121 E(CDIH)=52.386 E(NOE )=89.518 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1283.531 E(kin)=591.719 temperature=737.959 | | Etotal =691.812 grad(E)=70.919 E(BOND)=182.312 E(ANGL)=296.358 | | E(IMPR)=68.230 E(VDW )=30.889 E(CDIH)=25.927 E(NOE )=88.096 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983945 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1293.616 E(kin)=591.719 temperature=737.959 | | Etotal =701.897 grad(E)=70.924 E(BOND)=182.312 E(ANGL)=296.358 | | E(IMPR)=68.230 E(VDW )=40.974 E(CDIH)=25.927 E(NOE )=88.096 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1232.060 E(kin)=580.872 temperature=724.431 | | Etotal =651.189 grad(E)=73.284 E(BOND)=159.706 E(ANGL)=280.617 | | E(IMPR)=73.892 E(VDW )=34.881 E(CDIH)=37.199 E(NOE )=64.894 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03490 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1243.430 E(kin)=580.872 temperature=724.431 | | Etotal =662.559 grad(E)=73.290 E(BOND)=159.706 E(ANGL)=280.617 | | E(IMPR)=73.892 E(VDW )=46.251 E(CDIH)=37.199 E(NOE )=64.894 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1131.049 E(kin)=526.007 temperature=656.007 | | Etotal =605.042 grad(E)=67.836 E(BOND)=175.500 E(ANGL)=254.352 | | E(IMPR)=57.148 E(VDW )=34.728 E(CDIH)=22.358 E(NOE )=60.956 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00924 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1141.498 E(kin)=526.007 temperature=656.007 | | Etotal =615.491 grad(E)=67.838 E(BOND)=175.500 E(ANGL)=254.352 | | E(IMPR)=57.148 E(VDW )=45.177 E(CDIH)=22.358 E(NOE )=60.956 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1058.093 E(kin)=469.148 temperature=585.095 | | Etotal =588.945 grad(E)=65.881 E(BOND)=146.937 E(ANGL)=262.089 | | E(IMPR)=65.698 E(VDW )=25.407 E(CDIH)=16.263 E(NOE )=72.550 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975159 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1064.676 E(kin)=469.148 temperature=585.095 | | Etotal =595.528 grad(E)=65.891 E(BOND)=146.937 E(ANGL)=262.089 | | E(IMPR)=65.698 E(VDW )=31.990 E(CDIH)=16.263 E(NOE )=72.550 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=979.961 E(kin)=436.491 temperature=544.368 | | Etotal =543.469 grad(E)=61.876 E(BOND)=143.983 E(ANGL)=210.733 | | E(IMPR)=63.343 E(VDW )=28.994 E(CDIH)=19.402 E(NOE )=77.014 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989760 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=987.032 E(kin)=436.491 temperature=544.368 | | Etotal =550.541 grad(E)=61.875 E(BOND)=143.983 E(ANGL)=210.733 | | E(IMPR)=63.343 E(VDW )=36.066 E(CDIH)=19.402 E(NOE )=77.014 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=879.494 E(kin)=413.166 temperature=515.278 | | Etotal =466.327 grad(E)=56.387 E(BOND)=122.960 E(ANGL)=191.401 | | E(IMPR)=49.014 E(VDW )=22.986 E(CDIH)=16.952 E(NOE )=63.015 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03056 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=884.758 E(kin)=413.166 temperature=515.278 | | Etotal =471.592 grad(E)=56.374 E(BOND)=122.960 E(ANGL)=191.401 | | E(IMPR)=49.014 E(VDW )=28.251 E(CDIH)=16.952 E(NOE )=63.015 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=828.944 E(kin)=353.401 temperature=440.743 | | Etotal =475.543 grad(E)=59.878 E(BOND)=141.471 E(ANGL)=176.913 | | E(IMPR)=45.035 E(VDW )=30.183 E(CDIH)=32.991 E(NOE )=48.949 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979428 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=835.713 E(kin)=353.401 temperature=440.743 | | Etotal =482.312 grad(E)=59.877 E(BOND)=141.471 E(ANGL)=176.913 | | E(IMPR)=45.035 E(VDW )=36.952 E(CDIH)=32.991 E(NOE )=48.949 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=733.386 E(kin)=310.806 temperature=387.620 | | Etotal =422.581 grad(E)=57.241 E(BOND)=113.480 E(ANGL)=173.487 | | E(IMPR)=34.011 E(VDW )=25.992 E(CDIH)=29.312 E(NOE )=46.299 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969049 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=738.371 E(kin)=310.806 temperature=387.620 | | Etotal =427.566 grad(E)=57.239 E(BOND)=113.480 E(ANGL)=173.487 | | E(IMPR)=34.011 E(VDW )=30.977 E(CDIH)=29.312 E(NOE )=46.299 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=666.216 E(kin)=269.179 temperature=335.705 | | Etotal =397.037 grad(E)=53.643 E(BOND)=91.631 E(ANGL)=159.889 | | E(IMPR)=45.145 E(VDW )=30.136 E(CDIH)=12.797 E(NOE )=57.438 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959158 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=670.096 E(kin)=269.179 temperature=335.705 | | Etotal =400.917 grad(E)=53.706 E(BOND)=91.631 E(ANGL)=159.889 | | E(IMPR)=45.145 E(VDW )=34.016 E(CDIH)=12.797 E(NOE )=57.438 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=595.668 E(kin)=249.387 temperature=311.022 | | Etotal =346.281 grad(E)=50.704 E(BOND)=79.503 E(ANGL)=134.723 | | E(IMPR)=33.962 E(VDW )=23.454 E(CDIH)=13.028 E(NOE )=61.612 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03674 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=597.644 E(kin)=249.387 temperature=311.022 | | Etotal =348.256 grad(E)=50.744 E(BOND)=79.503 E(ANGL)=134.723 | | E(IMPR)=33.962 E(VDW )=25.429 E(CDIH)=13.028 E(NOE )=61.612 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=513.232 E(kin)=199.835 temperature=249.223 | | Etotal =313.397 grad(E)=48.329 E(BOND)=71.899 E(ANGL)=112.559 | | E(IMPR)=35.561 E(VDW )=14.754 E(CDIH)=21.961 E(NOE )=56.663 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996892 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=513.062 E(kin)=199.835 temperature=249.223 | | Etotal =313.227 grad(E)=48.341 E(BOND)=71.899 E(ANGL)=112.559 | | E(IMPR)=35.561 E(VDW )=14.584 E(CDIH)=21.961 E(NOE )=56.663 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=425.815 E(kin)=154.511 temperature=192.698 | | Etotal =271.304 grad(E)=43.441 E(BOND)=61.929 E(ANGL)=91.252 | | E(IMPR)=28.818 E(VDW )=14.121 E(CDIH)=9.849 E(NOE )=65.335 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963489 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=425.982 E(kin)=154.511 temperature=192.698 | | Etotal =271.471 grad(E)=43.478 E(BOND)=61.929 E(ANGL)=91.252 | | E(IMPR)=28.818 E(VDW )=14.288 E(CDIH)=9.849 E(NOE )=65.335 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.142 E(kin)=112.255 temperature=139.998 | | Etotal =230.887 grad(E)=38.558 E(BOND)=43.030 E(ANGL)=84.300 | | E(IMPR)=20.163 E(VDW )=9.379 E(CDIH)=15.936 E(NOE )=58.079 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.933319 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.337 E(kin)=112.255 temperature=139.998 | | Etotal =230.082 grad(E)=38.595 E(BOND)=43.030 E(ANGL)=84.300 | | E(IMPR)=20.163 E(VDW )=8.574 E(CDIH)=15.936 E(NOE )=58.079 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.056 E(kin)=80.584 temperature=100.500 | | Etotal =182.472 grad(E)=29.869 E(BOND)=32.016 E(ANGL)=59.944 | | E(IMPR)=11.347 E(VDW )=4.452 E(CDIH)=13.365 E(NOE )=61.348 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00500 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =135.263 grad(E)=3.418 E(BOND)=5.916 E(ANGL)=24.226 | | E(IMPR)=4.218 E(VDW )=30.090 E(CDIH)=11.130 E(NOE )=59.683 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =128.282 grad(E)=2.136 E(BOND)=4.755 E(ANGL)=23.100 | | E(IMPR)=3.412 E(VDW )=25.824 E(CDIH)=10.806 E(NOE )=60.386 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =124.450 grad(E)=2.106 E(BOND)=4.736 E(ANGL)=21.652 | | E(IMPR)=3.495 E(VDW )=23.571 E(CDIH)=11.221 E(NOE )=59.775 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =121.227 grad(E)=1.592 E(BOND)=4.617 E(ANGL)=20.519 | | E(IMPR)=3.468 E(VDW )=20.856 E(CDIH)=11.797 E(NOE )=59.969 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =119.557 grad(E)=1.468 E(BOND)=4.332 E(ANGL)=20.034 | | E(IMPR)=3.249 E(VDW )=20.207 E(CDIH)=11.195 E(NOE )=60.540 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =118.270 grad(E)=0.785 E(BOND)=4.514 E(ANGL)=19.734 | | E(IMPR)=3.170 E(VDW )=19.380 E(CDIH)=10.907 E(NOE )=60.565 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =117.545 grad(E)=0.963 E(BOND)=4.498 E(ANGL)=19.868 | | E(IMPR)=3.207 E(VDW )=18.642 E(CDIH)=11.187 E(NOE )=60.144 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =116.852 grad(E)=1.035 E(BOND)=4.260 E(ANGL)=19.726 | | E(IMPR)=3.140 E(VDW )=17.680 E(CDIH)=11.303 E(NOE )=60.743 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= -0.0000 ----------------------- | Etotal =116.143 grad(E)=0.980 E(BOND)=4.418 E(ANGL)=19.632 | | E(IMPR)=2.954 E(VDW )=17.114 E(CDIH)=10.992 E(NOE )=61.033 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =115.533 grad(E)=0.507 E(BOND)=4.402 E(ANGL)=19.408 | | E(IMPR)=2.965 E(VDW )=16.610 E(CDIH)=11.131 E(NOE )=61.017 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =115.231 grad(E)=0.461 E(BOND)=4.355 E(ANGL)=19.456 | | E(IMPR)=2.974 E(VDW )=16.179 E(CDIH)=11.181 E(NOE )=61.087 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.882 grad(E)=0.678 E(BOND)=4.319 E(ANGL)=19.316 | | E(IMPR)=2.965 E(VDW )=15.944 E(CDIH)=11.075 E(NOE )=61.262 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0001 ----------------------- | Etotal =114.502 grad(E)=0.620 E(BOND)=4.217 E(ANGL)=19.400 | | E(IMPR)=3.033 E(VDW )=16.015 E(CDIH)=11.224 E(NOE )=60.612 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =114.129 grad(E)=0.464 E(BOND)=4.269 E(ANGL)=19.308 | | E(IMPR)=3.046 E(VDW )=16.077 E(CDIH)=11.338 E(NOE )=60.091 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =113.958 grad(E)=0.392 E(BOND)=4.154 E(ANGL)=19.313 | | E(IMPR)=3.042 E(VDW )=16.097 E(CDIH)=11.300 E(NOE )=60.051 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.803 grad(E)=0.453 E(BOND)=4.236 E(ANGL)=19.384 | | E(IMPR)=3.080 E(VDW )=16.068 E(CDIH)=11.427 E(NOE )=59.608 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =113.592 grad(E)=0.589 E(BOND)=4.366 E(ANGL)=19.414 | | E(IMPR)=3.101 E(VDW )=16.212 E(CDIH)=11.576 E(NOE )=58.923 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =113.358 grad(E)=0.562 E(BOND)=4.344 E(ANGL)=19.619 | | E(IMPR)=3.092 E(VDW )=16.111 E(CDIH)=11.549 E(NOE )=58.645 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =113.178 grad(E)=0.409 E(BOND)=4.154 E(ANGL)=19.469 | | E(IMPR)=3.092 E(VDW )=16.147 E(CDIH)=11.668 E(NOE )=58.647 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =113.043 grad(E)=0.505 E(BOND)=4.231 E(ANGL)=19.590 | | E(IMPR)=3.065 E(VDW )=16.307 E(CDIH)=11.742 E(NOE )=58.109 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.847 grad(E)=0.479 E(BOND)=4.084 E(ANGL)=19.292 | | E(IMPR)=3.039 E(VDW )=16.362 E(CDIH)=11.813 E(NOE )=58.256 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =112.660 grad(E)=0.544 E(BOND)=3.922 E(ANGL)=19.243 | | E(IMPR)=3.062 E(VDW )=16.217 E(CDIH)=11.795 E(NOE )=58.421 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =112.526 grad(E)=0.371 E(BOND)=3.927 E(ANGL)=19.213 | | E(IMPR)=3.022 E(VDW )=15.996 E(CDIH)=11.972 E(NOE )=58.396 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =112.414 grad(E)=0.382 E(BOND)=4.031 E(ANGL)=19.116 | | E(IMPR)=3.067 E(VDW )=16.086 E(CDIH)=12.045 E(NOE )=58.069 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0001 ----------------------- | Etotal =112.282 grad(E)=0.448 E(BOND)=4.025 E(ANGL)=19.098 | | E(IMPR)=3.023 E(VDW )=16.036 E(CDIH)=11.808 E(NOE )=58.291 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =112.097 grad(E)=0.590 E(BOND)=3.919 E(ANGL)=18.962 | | E(IMPR)=3.010 E(VDW )=16.069 E(CDIH)=11.478 E(NOE )=58.659 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =111.955 grad(E)=0.442 E(BOND)=3.952 E(ANGL)=18.927 | | E(IMPR)=2.997 E(VDW )=16.106 E(CDIH)=11.510 E(NOE )=58.462 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =111.779 grad(E)=0.404 E(BOND)=4.000 E(ANGL)=18.932 | | E(IMPR)=2.980 E(VDW )=16.127 E(CDIH)=11.598 E(NOE )=58.142 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =111.616 grad(E)=0.413 E(BOND)=3.882 E(ANGL)=18.645 | | E(IMPR)=2.985 E(VDW )=16.304 E(CDIH)=11.559 E(NOE )=58.241 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =111.399 grad(E)=0.552 E(BOND)=3.797 E(ANGL)=18.557 | | E(IMPR)=3.028 E(VDW )=16.256 E(CDIH)=11.659 E(NOE )=58.101 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =111.258 grad(E)=0.392 E(BOND)=3.839 E(ANGL)=18.686 | | E(IMPR)=3.088 E(VDW )=16.296 E(CDIH)=11.695 E(NOE )=57.654 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =111.157 grad(E)=0.230 E(BOND)=3.828 E(ANGL)=18.727 | | E(IMPR)=3.152 E(VDW )=16.336 E(CDIH)=11.735 E(NOE )=57.380 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =111.085 grad(E)=0.274 E(BOND)=3.779 E(ANGL)=18.951 | | E(IMPR)=3.155 E(VDW )=16.309 E(CDIH)=11.696 E(NOE )=57.194 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =111.025 grad(E)=0.318 E(BOND)=3.778 E(ANGL)=18.908 | | E(IMPR)=3.104 E(VDW )=16.310 E(CDIH)=11.664 E(NOE )=57.261 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =110.947 grad(E)=0.299 E(BOND)=3.842 E(ANGL)=18.901 | | E(IMPR)=3.091 E(VDW )=16.242 E(CDIH)=11.518 E(NOE )=57.354 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =110.883 grad(E)=0.270 E(BOND)=3.832 E(ANGL)=18.763 | | E(IMPR)=3.030 E(VDW )=16.275 E(CDIH)=11.479 E(NOE )=57.504 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0001 ----------------------- | Etotal =110.834 grad(E)=0.253 E(BOND)=3.822 E(ANGL)=18.606 | | E(IMPR)=3.060 E(VDW )=16.341 E(CDIH)=11.540 E(NOE )=57.463 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =110.787 grad(E)=0.224 E(BOND)=3.784 E(ANGL)=18.494 | | E(IMPR)=3.076 E(VDW )=16.332 E(CDIH)=11.579 E(NOE )=57.522 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0001 ----------------------- | Etotal =110.731 grad(E)=0.286 E(BOND)=3.757 E(ANGL)=18.457 | | E(IMPR)=3.040 E(VDW )=16.333 E(CDIH)=11.454 E(NOE )=57.690 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.657 grad(E)=0.378 E(BOND)=3.666 E(ANGL)=18.511 | | E(IMPR)=3.111 E(VDW )=16.472 E(CDIH)=11.381 E(NOE )=57.517 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.072 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.072 E(NOE)= 41.112 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.834910E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.940 Energy= 0.011 C= 1.000 Equil= -70.065 Delta= -6.125 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.210 Energy= 0.034 C= 1.000 Equil= -31.762 Delta= -10.552 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.790 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.78990 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.367105E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.495 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.495003 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.378 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.377935 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_95.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_95.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 96.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.127128972E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.02609 0.03230 0.09725 ang. mom. [amu A/ps] : 3083.61294 34673.30369 10720.59679 kin. ener. [Kcal/mol] : 0.35940 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1524.842 E(kin)=745.313 temperature=929.513 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1976.018 E(kin)=816.337 temperature=1018.090 | | Etotal =1159.682 grad(E)=61.917 E(BOND)=257.197 E(ANGL)=381.119 | | E(IMPR)=97.964 E(VDW )=11.254 E(CDIH)=128.535 E(NOE )=283.612 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1843.008 E(kin)=820.794 temperature=1023.649 | | Etotal =1022.214 grad(E)=60.144 E(BOND)=235.243 E(ANGL)=344.902 | | E(IMPR)=109.351 E(VDW )=15.795 E(CDIH)=107.232 E(NOE )=209.692 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1867.067 E(kin)=811.072 temperature=1011.524 | | Etotal =1055.995 grad(E)=56.612 E(BOND)=218.939 E(ANGL)=380.318 | | E(IMPR)=130.722 E(VDW )=16.962 E(CDIH)=111.907 E(NOE )=197.147 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1762.514 E(kin)=827.474 temperature=1031.979 | | Etotal =935.040 grad(E)=58.027 E(BOND)=212.618 E(ANGL)=313.450 | | E(IMPR)=86.339 E(VDW )=17.343 E(CDIH)=99.610 E(NOE )=205.680 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1755.552 E(kin)=810.094 temperature=1010.305 | | Etotal =945.458 grad(E)=58.710 E(BOND)=220.894 E(ANGL)=339.274 | | E(IMPR)=71.954 E(VDW )=16.604 E(CDIH)=96.266 E(NOE )=200.467 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1657.724 E(kin)=775.682 temperature=967.388 | | Etotal =882.042 grad(E)=54.738 E(BOND)=184.659 E(ANGL)=335.133 | | E(IMPR)=81.408 E(VDW )=16.554 E(CDIH)=84.529 E(NOE )=179.757 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1729.942 E(kin)=784.777 temperature=978.730 | | Etotal =945.165 grad(E)=56.684 E(BOND)=226.975 E(ANGL)=345.919 | | E(IMPR)=76.194 E(VDW )=18.867 E(CDIH)=106.574 E(NOE )=170.635 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1663.207 E(kin)=786.259 temperature=980.578 | | Etotal =876.948 grad(E)=56.734 E(BOND)=225.089 E(ANGL)=316.111 | | E(IMPR)=80.751 E(VDW )=18.778 E(CDIH)=74.691 E(NOE )=161.528 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1685.683 E(kin)=825.591 temperature=1029.631 | | Etotal =860.092 grad(E)=54.677 E(BOND)=201.697 E(ANGL)=314.378 | | E(IMPR)=99.300 E(VDW )=20.303 E(CDIH)=82.318 E(NOE )=142.096 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1681.818 E(kin)=823.941 temperature=1027.574 | | Etotal =857.876 grad(E)=53.287 E(BOND)=196.094 E(ANGL)=339.833 | | E(IMPR)=92.070 E(VDW )=21.482 E(CDIH)=100.372 E(NOE )=108.025 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1651.005 E(kin)=814.487 temperature=1015.783 | | Etotal =836.517 grad(E)=57.303 E(BOND)=228.951 E(ANGL)=330.025 | | E(IMPR)=87.121 E(VDW )=19.814 E(CDIH)=89.406 E(NOE )=81.200 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1565.185 E(kin)=797.272 temperature=994.314 | | Etotal =767.913 grad(E)=55.510 E(BOND)=172.530 E(ANGL)=376.941 | | E(IMPR)=74.587 E(VDW )=19.973 E(CDIH)=95.233 E(NOE )=28.649 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1576.698 E(kin)=842.345 temperature=1050.526 | | Etotal =734.353 grad(E)=54.963 E(BOND)=203.071 E(ANGL)=316.272 | | E(IMPR)=85.503 E(VDW )=23.589 E(CDIH)=83.649 E(NOE )=22.269 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1493.326 E(kin)=791.125 temperature=986.648 | | Etotal =702.201 grad(E)=53.164 E(BOND)=191.016 E(ANGL)=309.127 | | E(IMPR)=87.320 E(VDW )=27.518 E(CDIH)=66.117 E(NOE )=21.104 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1575.600 E(kin)=807.657 temperature=1007.265 | | Etotal =767.943 grad(E)=56.143 E(BOND)=191.985 E(ANGL)=344.770 | | E(IMPR)=88.459 E(VDW )=25.890 E(CDIH)=76.827 E(NOE )=40.013 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1514.415 E(kin)=818.239 temperature=1020.463 | | Etotal =696.176 grad(E)=53.897 E(BOND)=168.012 E(ANGL)=349.714 | | E(IMPR)=74.240 E(VDW )=22.714 E(CDIH)=62.501 E(NOE )=18.995 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1545.745 E(kin)=791.545 temperature=987.171 | | Etotal =754.200 grad(E)=55.401 E(BOND)=177.789 E(ANGL)=347.822 | | E(IMPR)=88.281 E(VDW )=21.007 E(CDIH)=78.180 E(NOE )=41.121 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1552.529 E(kin)=800.018 temperature=997.738 | | Etotal =752.512 grad(E)=56.055 E(BOND)=222.156 E(ANGL)=313.620 | | E(IMPR)=100.389 E(VDW )=23.133 E(CDIH)=63.921 E(NOE )=29.293 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1582.359 E(kin)=804.450 temperature=1003.265 | | Etotal =777.909 grad(E)=52.621 E(BOND)=181.445 E(ANGL)=362.916 | | E(IMPR)=108.213 E(VDW )=21.359 E(CDIH)=73.466 E(NOE )=30.511 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1592.247 E(kin)=806.582 temperature=1005.924 | | Etotal =785.665 grad(E)=58.127 E(BOND)=211.746 E(ANGL)=371.087 | | E(IMPR)=88.767 E(VDW )=21.674 E(CDIH)=70.810 E(NOE )=21.580 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1567.017 E(kin)=784.065 temperature=977.842 | | Etotal =782.952 grad(E)=56.206 E(BOND)=211.498 E(ANGL)=352.065 | | E(IMPR)=95.712 E(VDW )=19.436 E(CDIH)=79.775 E(NOE )=24.466 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1590.315 E(kin)=802.817 temperature=1001.228 | | Etotal =787.498 grad(E)=54.974 E(BOND)=195.856 E(ANGL)=351.599 | | E(IMPR)=112.731 E(VDW )=17.597 E(CDIH)=81.020 E(NOE )=28.695 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1559.920 E(kin)=811.543 temperature=1012.111 | | Etotal =748.377 grad(E)=56.497 E(BOND)=215.293 E(ANGL)=341.338 | | E(IMPR)=73.149 E(VDW )=15.587 E(CDIH)=94.589 E(NOE )=8.421 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1549.759 E(kin)=807.822 temperature=1007.472 | | Etotal =741.937 grad(E)=56.739 E(BOND)=205.055 E(ANGL)=330.130 | | E(IMPR)=81.527 E(VDW )=15.007 E(CDIH)=85.978 E(NOE )=24.240 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1559.515 E(kin)=797.066 temperature=994.057 | | Etotal =762.449 grad(E)=56.842 E(BOND)=208.452 E(ANGL)=362.211 | | E(IMPR)=77.713 E(VDW )=14.314 E(CDIH)=76.793 E(NOE )=22.965 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1564.630 E(kin)=792.140 temperature=987.914 | | Etotal =772.490 grad(E)=57.572 E(BOND)=216.009 E(ANGL)=348.940 | | E(IMPR)=78.648 E(VDW )=15.147 E(CDIH)=64.274 E(NOE )=49.471 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1588.055 E(kin)=811.457 temperature=1012.004 | | Etotal =776.598 grad(E)=56.959 E(BOND)=210.001 E(ANGL)=382.304 | | E(IMPR)=73.333 E(VDW )=18.552 E(CDIH)=64.245 E(NOE )=28.162 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1533.657 E(kin)=835.155 temperature=1041.560 | | Etotal =698.502 grad(E)=53.712 E(BOND)=207.721 E(ANGL)=307.709 | | E(IMPR)=77.021 E(VDW )=23.402 E(CDIH)=55.273 E(NOE )=27.377 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1542.502 E(kin)=785.697 temperature=979.878 | | Etotal =756.805 grad(E)=59.251 E(BOND)=213.502 E(ANGL)=336.317 | | E(IMPR)=88.428 E(VDW )=24.751 E(CDIH)=51.621 E(NOE )=42.186 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1552.655 E(kin)=781.619 temperature=974.792 | | Etotal =771.036 grad(E)=56.789 E(BOND)=213.562 E(ANGL)=355.376 | | E(IMPR)=89.338 E(VDW )=28.180 E(CDIH)=41.867 E(NOE )=42.714 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1561.585 E(kin)=789.113 temperature=984.139 | | Etotal =772.471 grad(E)=56.518 E(BOND)=195.266 E(ANGL)=392.219 | | E(IMPR)=84.592 E(VDW )=31.985 E(CDIH)=40.398 E(NOE )=28.013 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1574.557 E(kin)=772.847 temperature=963.853 | | Etotal =801.709 grad(E)=57.635 E(BOND)=252.438 E(ANGL)=338.678 | | E(IMPR)=114.669 E(VDW )=30.197 E(CDIH)=34.564 E(NOE )=31.163 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1543.408 E(kin)=804.713 temperature=1003.594 | | Etotal =738.695 grad(E)=56.852 E(BOND)=214.236 E(ANGL)=362.079 | | E(IMPR)=65.590 E(VDW )=27.238 E(CDIH)=49.293 E(NOE )=20.258 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1589.827 E(kin)=822.055 temperature=1025.221 | | Etotal =767.772 grad(E)=58.087 E(BOND)=206.094 E(ANGL)=382.724 | | E(IMPR)=88.508 E(VDW )=26.376 E(CDIH)=36.254 E(NOE )=27.815 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1591.674 E(kin)=813.056 temperature=1013.998 | | Etotal =778.618 grad(E)=57.467 E(BOND)=223.661 E(ANGL)=363.868 | | E(IMPR)=112.313 E(VDW )=25.686 E(CDIH)=31.842 E(NOE )=21.247 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1577.295 E(kin)=781.532 temperature=974.684 | | Etotal =795.762 grad(E)=58.632 E(BOND)=214.750 E(ANGL)=397.140 | | E(IMPR)=90.136 E(VDW )=25.360 E(CDIH)=37.723 E(NOE )=30.652 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1635.476 E(kin)=807.086 temperature=1006.553 | | Etotal =828.390 grad(E)=60.168 E(BOND)=225.718 E(ANGL)=381.525 | | E(IMPR)=110.891 E(VDW )=25.775 E(CDIH)=57.441 E(NOE )=27.040 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1625.171 E(kin)=780.932 temperature=973.935 | | Etotal =844.239 grad(E)=62.205 E(BOND)=242.884 E(ANGL)=374.261 | | E(IMPR)=117.406 E(VDW )=24.931 E(CDIH)=55.924 E(NOE )=28.833 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1614.925 E(kin)=810.035 temperature=1010.231 | | Etotal =804.890 grad(E)=57.449 E(BOND)=226.986 E(ANGL)=390.844 | | E(IMPR)=74.145 E(VDW )=28.607 E(CDIH)=53.757 E(NOE )=30.552 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1612.124 E(kin)=780.100 temperature=972.897 | | Etotal =832.024 grad(E)=59.676 E(BOND)=254.795 E(ANGL)=361.357 | | E(IMPR)=97.603 E(VDW )=29.877 E(CDIH)=46.449 E(NOE )=41.944 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1593.449 E(kin)=834.764 temperature=1041.072 | | Etotal =758.685 grad(E)=57.749 E(BOND)=207.626 E(ANGL)=357.426 | | E(IMPR)=99.743 E(VDW )=31.923 E(CDIH)=45.221 E(NOE )=16.746 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1579.845 E(kin)=803.772 temperature=1002.419 | | Etotal =776.073 grad(E)=59.374 E(BOND)=229.722 E(ANGL)=360.617 | | E(IMPR)=82.918 E(VDW )=30.242 E(CDIH)=51.967 E(NOE )=20.607 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1603.158 E(kin)=800.879 temperature=998.812 | | Etotal =802.279 grad(E)=59.148 E(BOND)=225.022 E(ANGL)=378.749 | | E(IMPR)=97.938 E(VDW )=30.934 E(CDIH)=48.398 E(NOE )=21.237 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1561.566 E(kin)=792.502 temperature=988.365 | | Etotal =769.064 grad(E)=58.302 E(BOND)=203.441 E(ANGL)=370.198 | | E(IMPR)=90.380 E(VDW )=29.435 E(CDIH)=57.985 E(NOE )=17.624 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1554.748 E(kin)=831.897 temperature=1037.496 | | Etotal =722.851 grad(E)=55.109 E(BOND)=200.093 E(ANGL)=338.206 | | E(IMPR)=88.960 E(VDW )=26.136 E(CDIH)=50.502 E(NOE )=18.953 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1617.081 E(kin)=807.470 temperature=1007.032 | | Etotal =809.610 grad(E)=58.949 E(BOND)=217.288 E(ANGL)=398.303 | | E(IMPR)=89.531 E(VDW )=25.760 E(CDIH)=63.478 E(NOE )=15.251 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1650.039 E(kin)=771.122 temperature=961.701 | | Etotal =878.917 grad(E)=60.563 E(BOND)=242.111 E(ANGL)=408.038 | | E(IMPR)=105.040 E(VDW )=27.106 E(CDIH)=70.159 E(NOE )=26.463 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1644.476 E(kin)=740.512 temperature=923.526 | | Etotal =903.964 grad(E)=62.480 E(BOND)=255.813 E(ANGL)=414.272 | | E(IMPR)=111.807 E(VDW )=27.773 E(CDIH)=68.817 E(NOE )=25.483 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1618.497 E(kin)=770.637 temperature=961.096 | | Etotal =847.860 grad(E)=62.622 E(BOND)=232.888 E(ANGL)=436.212 | | E(IMPR)=77.510 E(VDW )=27.425 E(CDIH)=50.791 E(NOE )=23.036 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1601.635 E(kin)=823.777 temperature=1027.370 | | Etotal =777.857 grad(E)=58.626 E(BOND)=208.961 E(ANGL)=394.603 | | E(IMPR)=93.837 E(VDW )=25.609 E(CDIH)=40.626 E(NOE )=14.220 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1612.474 E(kin)=789.644 temperature=984.800 | | Etotal =822.830 grad(E)=59.494 E(BOND)=242.415 E(ANGL)=359.247 | | E(IMPR)=110.296 E(VDW )=26.562 E(CDIH)=44.456 E(NOE )=39.854 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1639.737 E(kin)=841.146 temperature=1049.031 | | Etotal =798.591 grad(E)=55.747 E(BOND)=208.772 E(ANGL)=396.094 | | E(IMPR)=101.559 E(VDW )=26.256 E(CDIH)=43.538 E(NOE )=22.373 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1630.254 E(kin)=798.744 temperature=996.149 | | Etotal =831.510 grad(E)=58.593 E(BOND)=197.893 E(ANGL)=425.427 | | E(IMPR)=90.002 E(VDW )=26.604 E(CDIH)=54.894 E(NOE )=36.690 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1601.496 E(kin)=833.139 temperature=1039.045 | | Etotal =768.357 grad(E)=55.304 E(BOND)=240.497 E(ANGL)=326.390 | | E(IMPR)=96.952 E(VDW )=24.802 E(CDIH)=49.198 E(NOE )=30.519 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1583.863 E(kin)=822.338 temperature=1025.575 | | Etotal =761.525 grad(E)=59.049 E(BOND)=229.164 E(ANGL)=358.654 | | E(IMPR)=64.158 E(VDW )=26.875 E(CDIH)=53.355 E(NOE )=29.320 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1599.648 E(kin)=770.441 temperature=960.852 | | Etotal =829.207 grad(E)=59.770 E(BOND)=205.026 E(ANGL)=431.200 | | E(IMPR)=91.591 E(VDW )=27.776 E(CDIH)=53.119 E(NOE )=20.495 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1592.066 E(kin)=787.599 temperature=982.250 | | Etotal =804.467 grad(E)=58.745 E(BOND)=211.228 E(ANGL)=391.291 | | E(IMPR)=94.021 E(VDW )=24.089 E(CDIH)=56.099 E(NOE )=27.739 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1617.643 E(kin)=778.526 temperature=970.935 | | Etotal =839.116 grad(E)=60.646 E(BOND)=256.034 E(ANGL)=381.187 | | E(IMPR)=76.675 E(VDW )=23.543 E(CDIH)=43.515 E(NOE )=58.163 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1618.891 E(kin)=815.150 temperature=1016.609 | | Etotal =803.742 grad(E)=57.842 E(BOND)=232.657 E(ANGL)=377.480 | | E(IMPR)=72.923 E(VDW )=24.505 E(CDIH)=47.856 E(NOE )=48.321 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1622.937 E(kin)=819.210 temperature=1021.674 | | Etotal =803.726 grad(E)=59.666 E(BOND)=234.269 E(ANGL)=373.389 | | E(IMPR)=76.119 E(VDW )=21.366 E(CDIH)=47.696 E(NOE )=50.887 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1574.626 E(kin)=812.352 temperature=1013.121 | | Etotal =762.274 grad(E)=57.560 E(BOND)=238.721 E(ANGL)=339.138 | | E(IMPR)=78.153 E(VDW )=19.025 E(CDIH)=29.242 E(NOE )=57.995 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1600.080 E(kin)=801.823 temperature=999.989 | | Etotal =798.257 grad(E)=59.729 E(BOND)=231.116 E(ANGL)=348.901 | | E(IMPR)=106.241 E(VDW )=17.422 E(CDIH)=31.762 E(NOE )=62.815 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1581.749 E(kin)=821.217 temperature=1024.176 | | Etotal =760.533 grad(E)=57.875 E(BOND)=237.402 E(ANGL)=342.567 | | E(IMPR)=81.544 E(VDW )=16.457 E(CDIH)=38.855 E(NOE )=43.707 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1555.126 E(kin)=747.049 temperature=931.679 | | Etotal =808.077 grad(E)=61.713 E(BOND)=224.870 E(ANGL)=384.708 | | E(IMPR)=102.460 E(VDW )=15.578 E(CDIH)=33.883 E(NOE )=46.578 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1563.382 E(kin)=775.833 temperature=967.575 | | Etotal =787.549 grad(E)=56.974 E(BOND)=204.483 E(ANGL)=386.131 | | E(IMPR)=93.092 E(VDW )=16.976 E(CDIH)=31.646 E(NOE )=55.221 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1605.496 E(kin)=794.847 temperature=991.289 | | Etotal =810.649 grad(E)=60.534 E(BOND)=244.370 E(ANGL)=359.459 | | E(IMPR)=95.594 E(VDW )=17.081 E(CDIH)=39.084 E(NOE )=55.061 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1610.144 E(kin)=850.542 temperature=1060.749 | | Etotal =759.602 grad(E)=57.446 E(BOND)=220.889 E(ANGL)=350.548 | | E(IMPR)=90.718 E(VDW )=18.897 E(CDIH)=35.069 E(NOE )=43.482 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1577.786 E(kin)=804.096 temperature=1002.824 | | Etotal =773.690 grad(E)=59.847 E(BOND)=234.547 E(ANGL)=352.471 | | E(IMPR)=86.057 E(VDW )=19.949 E(CDIH)=23.296 E(NOE )=57.370 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1596.769 E(kin)=808.411 temperature=1008.205 | | Etotal =788.358 grad(E)=59.495 E(BOND)=232.455 E(ANGL)=366.776 | | E(IMPR)=82.633 E(VDW )=22.802 E(CDIH)=36.983 E(NOE )=46.710 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1619.734 E(kin)=813.414 temperature=1014.446 | | Etotal =806.320 grad(E)=60.486 E(BOND)=233.999 E(ANGL)=374.806 | | E(IMPR)=93.500 E(VDW )=23.542 E(CDIH)=35.867 E(NOE )=44.606 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1620.585 E(kin)=794.106 temperature=990.365 | | Etotal =826.479 grad(E)=61.571 E(BOND)=226.242 E(ANGL)=437.793 | | E(IMPR)=91.835 E(VDW )=26.259 E(CDIH)=32.541 E(NOE )=11.809 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1584.422 E(kin)=833.761 temperature=1039.821 | | Etotal =750.661 grad(E)=58.262 E(BOND)=209.758 E(ANGL)=345.340 | | E(IMPR)=112.675 E(VDW )=27.722 E(CDIH)=35.328 E(NOE )=19.838 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1587.114 E(kin)=790.607 temperature=986.002 | | Etotal =796.507 grad(E)=61.428 E(BOND)=218.747 E(ANGL)=393.753 | | E(IMPR)=98.526 E(VDW )=29.394 E(CDIH)=31.919 E(NOE )=24.167 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1607.043 E(kin)=861.211 temperature=1074.055 | | Etotal =745.832 grad(E)=59.462 E(BOND)=249.938 E(ANGL)=331.234 | | E(IMPR)=72.331 E(VDW )=32.164 E(CDIH)=38.741 E(NOE )=21.425 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1627.848 E(kin)=791.234 temperature=986.784 | | Etotal =836.614 grad(E)=61.425 E(BOND)=250.584 E(ANGL)=376.713 | | E(IMPR)=96.302 E(VDW )=32.411 E(CDIH)=49.986 E(NOE )=30.618 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1594.519 E(kin)=824.546 temperature=1028.328 | | Etotal =769.974 grad(E)=59.692 E(BOND)=226.516 E(ANGL)=372.181 | | E(IMPR)=84.949 E(VDW )=30.147 E(CDIH)=30.583 E(NOE )=25.598 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1559.917 E(kin)=783.594 temperature=977.255 | | Etotal =776.323 grad(E)=61.877 E(BOND)=233.148 E(ANGL)=381.273 | | E(IMPR)=84.082 E(VDW )=26.770 E(CDIH)=28.400 E(NOE )=22.649 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1565.643 E(kin)=826.586 temperature=1030.872 | | Etotal =739.057 grad(E)=59.665 E(BOND)=224.346 E(ANGL)=361.771 | | E(IMPR)=80.056 E(VDW )=24.577 E(CDIH)=32.092 E(NOE )=16.215 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1577.226 E(kin)=805.417 temperature=1004.471 | | Etotal =771.809 grad(E)=61.849 E(BOND)=215.222 E(ANGL)=393.360 | | E(IMPR)=85.114 E(VDW )=21.877 E(CDIH)=33.479 E(NOE )=22.758 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1576.619 E(kin)=805.104 temperature=1004.081 | | Etotal =771.516 grad(E)=61.416 E(BOND)=239.596 E(ANGL)=334.144 | | E(IMPR)=107.883 E(VDW )=17.636 E(CDIH)=44.359 E(NOE )=27.898 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1565.046 E(kin)=770.492 temperature=960.915 | | Etotal =794.554 grad(E)=60.239 E(BOND)=221.979 E(ANGL)=388.691 | | E(IMPR)=114.580 E(VDW )=14.298 E(CDIH)=41.007 E(NOE )=14.000 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1563.021 E(kin)=796.602 temperature=993.477 | | Etotal =766.420 grad(E)=60.440 E(BOND)=236.404 E(ANGL)=328.555 | | E(IMPR)=121.689 E(VDW )=15.278 E(CDIH)=39.845 E(NOE )=24.649 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1565.325 E(kin)=795.761 temperature=992.429 | | Etotal =769.564 grad(E)=60.733 E(BOND)=235.623 E(ANGL)=361.313 | | E(IMPR)=100.332 E(VDW )=16.935 E(CDIH)=39.959 E(NOE )=15.403 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1580.910 E(kin)=769.387 temperature=959.537 | | Etotal =811.523 grad(E)=63.624 E(BOND)=279.518 E(ANGL)=369.815 | | E(IMPR)=76.663 E(VDW )=15.779 E(CDIH)=44.759 E(NOE )=24.990 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1580.229 E(kin)=771.700 temperature=962.422 | | Etotal =808.529 grad(E)=61.536 E(BOND)=218.299 E(ANGL)=424.540 | | E(IMPR)=95.373 E(VDW )=15.206 E(CDIH)=37.905 E(NOE )=17.206 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1589.171 E(kin)=782.449 temperature=975.827 | | Etotal =806.721 grad(E)=63.209 E(BOND)=241.498 E(ANGL)=431.865 | | E(IMPR)=69.015 E(VDW )=16.493 E(CDIH)=29.438 E(NOE )=18.412 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1598.101 E(kin)=775.933 temperature=967.701 | | Etotal =822.168 grad(E)=63.644 E(BOND)=259.495 E(ANGL)=396.670 | | E(IMPR)=82.619 E(VDW )=17.608 E(CDIH)=40.682 E(NOE )=25.094 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1584.899 E(kin)=824.222 temperature=1027.923 | | Etotal =760.677 grad(E)=57.981 E(BOND)=215.789 E(ANGL)=359.337 | | E(IMPR)=99.213 E(VDW )=18.678 E(CDIH)=46.099 E(NOE )=21.561 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1575.821 E(kin)=766.854 temperature=956.379 | | Etotal =808.966 grad(E)=61.932 E(BOND)=245.288 E(ANGL)=367.462 | | E(IMPR)=98.196 E(VDW )=21.007 E(CDIH)=48.400 E(NOE )=28.614 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1586.763 E(kin)=795.484 temperature=992.084 | | Etotal =791.279 grad(E)=60.988 E(BOND)=230.952 E(ANGL)=380.601 | | E(IMPR)=95.217 E(VDW )=20.231 E(CDIH)=46.886 E(NOE )=17.392 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1583.492 E(kin)=790.536 temperature=985.913 | | Etotal =792.956 grad(E)=62.238 E(BOND)=215.000 E(ANGL)=417.189 | | E(IMPR)=84.299 E(VDW )=21.557 E(CDIH)=39.112 E(NOE )=15.799 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1540.976 E(kin)=780.011 temperature=972.786 | | Etotal =760.966 grad(E)=60.096 E(BOND)=230.967 E(ANGL)=387.791 | | E(IMPR)=70.430 E(VDW )=20.514 E(CDIH)=34.762 E(NOE )=16.502 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1566.337 E(kin)=846.906 temperature=1056.215 | | Etotal =719.430 grad(E)=58.480 E(BOND)=191.510 E(ANGL)=351.587 | | E(IMPR)=98.252 E(VDW )=21.037 E(CDIH)=39.758 E(NOE )=17.286 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1566.359 E(kin)=815.928 temperature=1017.580 | | Etotal =750.432 grad(E)=61.716 E(BOND)=253.271 E(ANGL)=335.797 | | E(IMPR)=89.281 E(VDW )=21.511 E(CDIH)=38.904 E(NOE )=11.667 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1585.827 E(kin)=780.578 temperature=973.494 | | Etotal =805.248 grad(E)=63.139 E(BOND)=250.938 E(ANGL)=374.469 | | E(IMPR)=93.858 E(VDW )=24.710 E(CDIH)=37.746 E(NOE )=23.528 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1609.758 E(kin)=784.816 temperature=978.779 | | Etotal =824.942 grad(E)=64.489 E(BOND)=283.435 E(ANGL)=360.692 | | E(IMPR)=96.025 E(VDW )=26.498 E(CDIH)=38.108 E(NOE )=20.184 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1598.525 E(kin)=789.149 temperature=984.183 | | Etotal =809.376 grad(E)=63.554 E(BOND)=256.325 E(ANGL)=411.075 | | E(IMPR)=59.937 E(VDW )=27.518 E(CDIH)=31.625 E(NOE )=22.895 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1610.390 E(kin)=831.266 temperature=1036.709 | | Etotal =779.124 grad(E)=61.464 E(BOND)=241.650 E(ANGL)=388.950 | | E(IMPR)=69.280 E(VDW )=29.049 E(CDIH)=36.698 E(NOE )=13.496 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1629.126 E(kin)=774.702 temperature=966.165 | | Etotal =854.424 grad(E)=65.719 E(BOND)=255.631 E(ANGL)=423.303 | | E(IMPR)=78.829 E(VDW )=32.458 E(CDIH)=53.010 E(NOE )=11.193 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1635.833 E(kin)=782.652 temperature=976.081 | | Etotal =853.181 grad(E)=63.958 E(BOND)=250.003 E(ANGL)=400.928 | | E(IMPR)=81.232 E(VDW )=34.241 E(CDIH)=62.001 E(NOE )=24.776 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1642.873 E(kin)=776.128 temperature=967.944 | | Etotal =866.746 grad(E)=65.114 E(BOND)=311.759 E(ANGL)=360.001 | | E(IMPR)=83.461 E(VDW )=36.450 E(CDIH)=64.013 E(NOE )=11.062 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1662.847 E(kin)=774.108 temperature=965.424 | | Etotal =888.740 grad(E)=63.617 E(BOND)=253.627 E(ANGL)=424.167 | | E(IMPR)=81.429 E(VDW )=36.483 E(CDIH)=64.104 E(NOE )=28.929 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1651.280 E(kin)=800.729 temperature=998.625 | | Etotal =850.551 grad(E)=65.789 E(BOND)=279.191 E(ANGL)=381.264 | | E(IMPR)=79.956 E(VDW )=34.909 E(CDIH)=49.064 E(NOE )=26.168 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1626.219 E(kin)=829.736 temperature=1034.801 | | Etotal =796.483 grad(E)=61.900 E(BOND)=224.799 E(ANGL)=382.109 | | E(IMPR)=90.598 E(VDW )=32.940 E(CDIH)=37.102 E(NOE )=28.935 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1634.745 E(kin)=820.086 temperature=1022.766 | | Etotal =814.659 grad(E)=64.231 E(BOND)=244.077 E(ANGL)=381.926 | | E(IMPR)=91.892 E(VDW )=31.100 E(CDIH)=41.927 E(NOE )=23.736 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1573.631 E(kin)=800.598 temperature=998.462 | | Etotal =773.033 grad(E)=64.300 E(BOND)=285.596 E(ANGL)=328.591 | | E(IMPR)=79.390 E(VDW )=26.541 E(CDIH)=29.577 E(NOE )=23.337 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1571.418 E(kin)=796.137 temperature=992.898 | | Etotal =775.280 grad(E)=60.960 E(BOND)=226.463 E(ANGL)=378.054 | | E(IMPR)=92.305 E(VDW )=25.969 E(CDIH)=33.990 E(NOE )=18.500 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1593.994 E(kin)=828.404 temperature=1033.140 | | Etotal =765.589 grad(E)=62.420 E(BOND)=225.769 E(ANGL)=359.793 | | E(IMPR)=99.726 E(VDW )=26.991 E(CDIH)=35.944 E(NOE )=17.366 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1592.888 E(kin)=810.183 temperature=1010.416 | | Etotal =782.705 grad(E)=63.287 E(BOND)=252.586 E(ANGL)=383.994 | | E(IMPR)=61.545 E(VDW )=23.984 E(CDIH)=43.487 E(NOE )=17.109 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1594.942 E(kin)=864.266 temperature=1077.864 | | Etotal =730.676 grad(E)=61.722 E(BOND)=246.026 E(ANGL)=323.427 | | E(IMPR)=70.631 E(VDW )=23.937 E(CDIH)=47.111 E(NOE )=19.544 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1608.312 E(kin)=813.308 temperature=1014.312 | | Etotal =795.005 grad(E)=63.698 E(BOND)=259.683 E(ANGL)=348.007 | | E(IMPR)=81.212 E(VDW )=22.194 E(CDIH)=51.304 E(NOE )=32.605 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1596.567 E(kin)=823.060 temperature=1026.475 | | Etotal =773.507 grad(E)=61.708 E(BOND)=223.494 E(ANGL)=371.940 | | E(IMPR)=90.077 E(VDW )=20.459 E(CDIH)=46.898 E(NOE )=20.638 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1627.344 E(kin)=853.884 temperature=1064.917 | | Etotal =773.460 grad(E)=63.561 E(BOND)=226.627 E(ANGL)=355.984 | | E(IMPR)=88.036 E(VDW )=19.035 E(CDIH)=50.766 E(NOE )=33.012 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1630.470 E(kin)=792.575 temperature=988.456 | | Etotal =837.895 grad(E)=62.741 E(BOND)=250.314 E(ANGL)=377.758 | | E(IMPR)=116.425 E(VDW )=18.597 E(CDIH)=50.033 E(NOE )=24.769 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1618.698 E(kin)=808.965 temperature=1008.897 | | Etotal =809.733 grad(E)=64.693 E(BOND)=234.673 E(ANGL)=388.833 | | E(IMPR)=89.338 E(VDW )=18.143 E(CDIH)=51.889 E(NOE )=26.856 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1594.225 E(kin)=787.865 temperature=982.581 | | Etotal =806.360 grad(E)=65.075 E(BOND)=233.282 E(ANGL)=363.234 | | E(IMPR)=103.012 E(VDW )=19.311 E(CDIH)=69.308 E(NOE )=18.214 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1643.485 E(kin)=805.240 temperature=1004.251 | | Etotal =838.245 grad(E)=65.991 E(BOND)=268.700 E(ANGL)=382.353 | | E(IMPR)=81.512 E(VDW )=19.853 E(CDIH)=73.023 E(NOE )=12.805 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1608.428 E(kin)=861.146 temperature=1073.974 | | Etotal =747.281 grad(E)=60.197 E(BOND)=232.476 E(ANGL)=348.855 | | E(IMPR)=79.448 E(VDW )=18.802 E(CDIH)=53.174 E(NOE )=14.526 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1599.123 E(kin)=785.769 temperature=979.967 | | Etotal =813.355 grad(E)=62.870 E(BOND)=258.494 E(ANGL)=394.273 | | E(IMPR)=88.299 E(VDW )=16.820 E(CDIH)=37.194 E(NOE )=18.275 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1592.513 E(kin)=794.624 temperature=991.011 | | Etotal =797.889 grad(E)=62.874 E(BOND)=239.127 E(ANGL)=379.337 | | E(IMPR)=101.187 E(VDW )=14.758 E(CDIH)=37.296 E(NOE )=26.185 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1594.995 E(kin)=817.807 temperature=1019.924 | | Etotal =777.188 grad(E)=61.810 E(BOND)=217.969 E(ANGL)=385.389 | | E(IMPR)=99.093 E(VDW )=13.844 E(CDIH)=43.621 E(NOE )=17.272 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1609.376 E(kin)=807.544 temperature=1007.125 | | Etotal =801.832 grad(E)=63.084 E(BOND)=243.802 E(ANGL)=399.650 | | E(IMPR)=83.086 E(VDW )=14.025 E(CDIH)=40.303 E(NOE )=20.966 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1573.703 E(kin)=813.426 temperature=1014.460 | | Etotal =760.278 grad(E)=62.356 E(BOND)=248.690 E(ANGL)=368.469 | | E(IMPR)=77.115 E(VDW )=14.232 E(CDIH)=37.443 E(NOE )=14.328 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1618.747 E(kin)=778.645 temperature=971.082 | | Etotal =840.102 grad(E)=67.546 E(BOND)=270.723 E(ANGL)=390.035 | | E(IMPR)=97.596 E(VDW )=16.643 E(CDIH)=35.675 E(NOE )=29.430 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1625.764 E(kin)=833.570 temperature=1039.583 | | Etotal =792.194 grad(E)=62.364 E(BOND)=252.977 E(ANGL)=364.738 | | E(IMPR)=79.757 E(VDW )=18.660 E(CDIH)=61.828 E(NOE )=14.234 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1643.644 E(kin)=789.607 temperature=984.754 | | Etotal =854.037 grad(E)=66.467 E(BOND)=271.007 E(ANGL)=400.546 | | E(IMPR)=81.219 E(VDW )=19.240 E(CDIH)=65.392 E(NOE )=16.634 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1622.823 E(kin)=774.344 temperature=965.719 | | Etotal =848.479 grad(E)=67.195 E(BOND)=272.681 E(ANGL)=410.940 | | E(IMPR)=79.537 E(VDW )=19.160 E(CDIH)=53.969 E(NOE )=12.192 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1625.400 E(kin)=821.695 temperature=1024.773 | | Etotal =803.705 grad(E)=63.402 E(BOND)=250.591 E(ANGL)=392.602 | | E(IMPR)=71.630 E(VDW )=16.581 E(CDIH)=47.678 E(NOE )=24.623 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1598.721 E(kin)=778.880 temperature=971.376 | | Etotal =819.841 grad(E)=64.994 E(BOND)=260.777 E(ANGL)=384.832 | | E(IMPR)=92.908 E(VDW )=17.511 E(CDIH)=50.537 E(NOE )=13.276 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1638.249 E(kin)=812.634 temperature=1013.472 | | Etotal =825.615 grad(E)=65.303 E(BOND)=279.089 E(ANGL)=384.056 | | E(IMPR)=78.425 E(VDW )=18.585 E(CDIH)=47.657 E(NOE )=17.803 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1629.095 E(kin)=820.384 temperature=1023.138 | | Etotal =808.711 grad(E)=64.958 E(BOND)=232.650 E(ANGL)=384.775 | | E(IMPR)=93.844 E(VDW )=20.571 E(CDIH)=57.385 E(NOE )=19.486 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1617.410 E(kin)=830.396 temperature=1035.624 | | Etotal =787.015 grad(E)=65.274 E(BOND)=273.721 E(ANGL)=336.452 | | E(IMPR)=79.019 E(VDW )=23.222 E(CDIH)=54.443 E(NOE )=20.157 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1632.119 E(kin)=793.915 temperature=990.127 | | Etotal =838.204 grad(E)=68.258 E(BOND)=288.625 E(ANGL)=363.168 | | E(IMPR)=92.967 E(VDW )=26.535 E(CDIH)=51.450 E(NOE )=15.459 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1624.176 E(kin)=807.189 temperature=1006.681 | | Etotal =816.988 grad(E)=63.189 E(BOND)=241.851 E(ANGL)=392.770 | | E(IMPR)=88.783 E(VDW )=28.679 E(CDIH)=51.268 E(NOE )=13.637 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1671.318 E(kin)=789.745 temperature=984.926 | | Etotal =881.573 grad(E)=68.576 E(BOND)=280.933 E(ANGL)=396.002 | | E(IMPR)=100.496 E(VDW )=29.030 E(CDIH)=63.400 E(NOE )=11.711 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1666.402 E(kin)=789.853 temperature=985.061 | | Etotal =876.549 grad(E)=64.284 E(BOND)=253.713 E(ANGL)=433.621 | | E(IMPR)=74.640 E(VDW )=29.788 E(CDIH)=64.973 E(NOE )=19.814 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1663.962 E(kin)=816.064 temperature=1017.750 | | Etotal =847.898 grad(E)=64.381 E(BOND)=259.621 E(ANGL)=395.966 | | E(IMPR)=84.196 E(VDW )=27.035 E(CDIH)=65.684 E(NOE )=15.396 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1647.544 E(kin)=772.575 temperature=963.513 | | Etotal =874.969 grad(E)=67.836 E(BOND)=256.810 E(ANGL)=429.771 | | E(IMPR)=102.355 E(VDW )=26.004 E(CDIH)=47.647 E(NOE )=12.382 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1618.531 E(kin)=815.039 temperature=1016.471 | | Etotal =803.492 grad(E)=66.802 E(BOND)=268.851 E(ANGL)=380.633 | | E(IMPR)=67.429 E(VDW )=24.154 E(CDIH)=45.419 E(NOE )=17.005 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1615.708 E(kin)=781.722 temperature=974.920 | | Etotal =833.986 grad(E)=68.345 E(BOND)=285.868 E(ANGL)=375.857 | | E(IMPR)=79.437 E(VDW )=22.743 E(CDIH)=44.234 E(NOE )=25.846 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1593.212 E(kin)=789.774 temperature=984.962 | | Etotal =803.438 grad(E)=65.472 E(BOND)=253.113 E(ANGL)=405.878 | | E(IMPR)=62.684 E(VDW )=20.827 E(CDIH)=39.174 E(NOE )=21.762 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1609.128 E(kin)=835.391 temperature=1041.854 | | Etotal =773.737 grad(E)=67.923 E(BOND)=284.583 E(ANGL)=344.609 | | E(IMPR)=67.610 E(VDW )=18.790 E(CDIH)=41.514 E(NOE )=16.631 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1581.984 E(kin)=785.569 temperature=979.719 | | Etotal =796.415 grad(E)=66.765 E(BOND)=291.204 E(ANGL)=349.548 | | E(IMPR)=82.752 E(VDW )=16.183 E(CDIH)=31.774 E(NOE )=24.953 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1577.442 E(kin)=772.061 temperature=962.871 | | Etotal =805.381 grad(E)=70.898 E(BOND)=271.179 E(ANGL)=403.363 | | E(IMPR)=65.627 E(VDW )=13.507 E(CDIH)=35.112 E(NOE )=16.593 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1591.102 E(kin)=834.149 temperature=1040.304 | | Etotal =756.953 grad(E)=65.217 E(BOND)=253.922 E(ANGL)=358.012 | | E(IMPR)=67.015 E(VDW )=13.474 E(CDIH)=35.820 E(NOE )=28.711 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1634.614 E(kin)=778.095 temperature=970.397 | | Etotal =856.519 grad(E)=67.405 E(BOND)=251.848 E(ANGL)=428.950 | | E(IMPR)=77.960 E(VDW )=12.546 E(CDIH)=53.329 E(NOE )=31.885 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1595.334 E(kin)=800.193 temperature=997.956 | | Etotal =795.141 grad(E)=67.191 E(BOND)=284.031 E(ANGL)=370.149 | | E(IMPR)=75.531 E(VDW )=11.616 E(CDIH)=35.247 E(NOE )=18.567 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1580.340 E(kin)=816.214 temperature=1017.937 | | Etotal =764.125 grad(E)=65.301 E(BOND)=249.401 E(ANGL)=360.567 | | E(IMPR)=92.967 E(VDW )=12.660 E(CDIH)=32.988 E(NOE )=15.543 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1578.662 E(kin)=792.736 temperature=988.656 | | Etotal =785.926 grad(E)=66.627 E(BOND)=273.404 E(ANGL)=348.798 | | E(IMPR)=82.015 E(VDW )=13.238 E(CDIH)=54.935 E(NOE )=13.536 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1620.238 E(kin)=755.123 temperature=941.748 | | Etotal =865.115 grad(E)=66.918 E(BOND)=285.516 E(ANGL)=408.261 | | E(IMPR)=86.728 E(VDW )=14.555 E(CDIH)=59.114 E(NOE )=10.941 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1632.597 E(kin)=827.067 temperature=1031.472 | | Etotal =805.530 grad(E)=65.721 E(BOND)=250.591 E(ANGL)=383.918 | | E(IMPR)=92.053 E(VDW )=15.196 E(CDIH)=47.945 E(NOE )=15.827 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1602.896 E(kin)=805.527 temperature=1004.609 | | Etotal =797.369 grad(E)=64.206 E(BOND)=253.251 E(ANGL)=390.439 | | E(IMPR)=80.706 E(VDW )=13.293 E(CDIH)=49.782 E(NOE )=9.897 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1595.753 E(kin)=813.741 temperature=1014.853 | | Etotal =782.012 grad(E)=66.985 E(BOND)=265.930 E(ANGL)=373.008 | | E(IMPR)=76.660 E(VDW )=14.192 E(CDIH)=31.445 E(NOE )=20.776 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1606.753 E(kin)=736.694 temperature=918.764 | | Etotal =870.059 grad(E)=68.434 E(BOND)=294.339 E(ANGL)=419.114 | | E(IMPR)=93.540 E(VDW )=14.385 E(CDIH)=34.687 E(NOE )=13.994 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1641.734 E(kin)=807.147 temperature=1006.629 | | Etotal =834.587 grad(E)=70.345 E(BOND)=286.849 E(ANGL)=386.055 | | E(IMPR)=76.031 E(VDW )=15.375 E(CDIH)=42.470 E(NOE )=27.806 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1607.471 E(kin)=837.283 temperature=1044.213 | | Etotal =770.188 grad(E)=64.095 E(BOND)=236.324 E(ANGL)=383.388 | | E(IMPR)=79.542 E(VDW )=16.708 E(CDIH)=41.126 E(NOE )=13.101 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1596.915 E(kin)=806.732 temperature=1006.112 | | Etotal =790.183 grad(E)=66.632 E(BOND)=252.998 E(ANGL)=390.863 | | E(IMPR)=71.382 E(VDW )=18.504 E(CDIH)=42.246 E(NOE )=14.190 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1616.296 E(kin)=836.972 temperature=1043.825 | | Etotal =779.324 grad(E)=65.610 E(BOND)=261.164 E(ANGL)=370.058 | | E(IMPR)=73.989 E(VDW )=20.446 E(CDIH)=41.399 E(NOE )=12.267 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1610.340 E(kin)=799.956 temperature=997.661 | | Etotal =810.384 grad(E)=67.435 E(BOND)=266.856 E(ANGL)=383.103 | | E(IMPR)=86.400 E(VDW )=21.870 E(CDIH)=41.997 E(NOE )=10.158 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1635.907 E(kin)=827.218 temperature=1031.661 | | Etotal =808.689 grad(E)=66.651 E(BOND)=248.864 E(ANGL)=398.277 | | E(IMPR)=74.327 E(VDW )=23.853 E(CDIH)=47.487 E(NOE )=15.880 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1630.707 E(kin)=796.345 temperature=993.158 | | Etotal =834.361 grad(E)=67.429 E(BOND)=276.729 E(ANGL)=365.934 | | E(IMPR)=103.604 E(VDW )=24.328 E(CDIH)=52.030 E(NOE )=11.737 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1661.027 E(kin)=741.432 temperature=924.674 | | Etotal =919.595 grad(E)=73.016 E(BOND)=315.527 E(ANGL)=425.341 | | E(IMPR)=99.151 E(VDW )=21.962 E(CDIH)=36.381 E(NOE )=21.233 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1619.175 E(kin)=795.184 temperature=991.710 | | Etotal =823.991 grad(E)=65.605 E(BOND)=274.745 E(ANGL)=371.489 | | E(IMPR)=90.739 E(VDW )=25.020 E(CDIH)=27.692 E(NOE )=34.305 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1595.826 E(kin)=809.432 temperature=1009.478 | | Etotal =786.395 grad(E)=63.914 E(BOND)=257.230 E(ANGL)=371.055 | | E(IMPR)=77.865 E(VDW )=23.541 E(CDIH)=28.738 E(NOE )=27.966 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1612.103 E(kin)=780.217 temperature=973.044 | | Etotal =831.885 grad(E)=68.289 E(BOND)=296.305 E(ANGL)=377.638 | | E(IMPR)=79.325 E(VDW )=23.791 E(CDIH)=34.008 E(NOE )=20.819 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1643.339 E(kin)=781.463 temperature=974.597 | | Etotal =861.876 grad(E)=68.774 E(BOND)=282.961 E(ANGL)=394.465 | | E(IMPR)=101.464 E(VDW )=23.494 E(CDIH)=33.376 E(NOE )=26.118 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1576.675 E(kin)=820.541 temperature=1023.333 | | Etotal =756.134 grad(E)=64.016 E(BOND)=245.136 E(ANGL)=368.922 | | E(IMPR)=61.972 E(VDW )=23.283 E(CDIH)=31.363 E(NOE )=25.458 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1595.813 E(kin)=817.980 temperature=1020.140 | | Etotal =777.832 grad(E)=65.737 E(BOND)=280.187 E(ANGL)=347.207 | | E(IMPR)=77.183 E(VDW )=21.233 E(CDIH)=32.925 E(NOE )=19.097 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1612.991 E(kin)=810.175 temperature=1010.405 | | Etotal =802.816 grad(E)=66.808 E(BOND)=253.705 E(ANGL)=405.924 | | E(IMPR)=58.024 E(VDW )=22.149 E(CDIH)=36.187 E(NOE )=26.827 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1641.207 E(kin)=793.113 temperature=989.127 | | Etotal =848.094 grad(E)=67.176 E(BOND)=310.308 E(ANGL)=383.712 | | E(IMPR)=75.030 E(VDW )=21.798 E(CDIH)=40.284 E(NOE )=16.962 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1637.291 E(kin)=837.905 temperature=1044.989 | | Etotal =799.386 grad(E)=66.284 E(BOND)=248.643 E(ANGL)=386.182 | | E(IMPR)=87.136 E(VDW )=21.854 E(CDIH)=45.185 E(NOE )=10.385 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1625.900 E(kin)=814.763 temperature=1016.127 | | Etotal =811.137 grad(E)=65.938 E(BOND)=265.264 E(ANGL)=375.348 | | E(IMPR)=92.357 E(VDW )=19.726 E(CDIH)=39.444 E(NOE )=18.997 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1618.718 E(kin)=744.253 temperature=928.191 | | Etotal =874.466 grad(E)=70.126 E(BOND)=327.834 E(ANGL)=369.464 | | E(IMPR)=103.911 E(VDW )=18.067 E(CDIH)=37.327 E(NOE )=17.862 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1625.636 E(kin)=775.733 temperature=967.451 | | Etotal =849.903 grad(E)=67.699 E(BOND)=284.187 E(ANGL)=410.435 | | E(IMPR)=64.463 E(VDW )=18.156 E(CDIH)=34.024 E(NOE )=38.638 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1603.563 E(kin)=758.545 temperature=946.015 | | Etotal =845.018 grad(E)=68.692 E(BOND)=291.563 E(ANGL)=401.398 | | E(IMPR)=83.275 E(VDW )=17.631 E(CDIH)=31.749 E(NOE )=19.401 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1629.445 E(kin)=794.929 temperature=991.392 | | Etotal =834.515 grad(E)=67.990 E(BOND)=282.542 E(ANGL)=418.323 | | E(IMPR)=63.413 E(VDW )=19.149 E(CDIH)=37.276 E(NOE )=13.812 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1613.659 E(kin)=871.938 temperature=1087.433 | | Etotal =741.721 grad(E)=64.024 E(BOND)=264.467 E(ANGL)=352.323 | | E(IMPR)=61.230 E(VDW )=19.081 E(CDIH)=31.148 E(NOE )=13.471 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1594.039 E(kin)=815.678 temperature=1017.269 | | Etotal =778.361 grad(E)=65.396 E(BOND)=261.996 E(ANGL)=384.310 | | E(IMPR)=76.184 E(VDW )=16.384 E(CDIH)=25.089 E(NOE )=14.399 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1576.984 E(kin)=752.769 temperature=938.812 | | Etotal =824.215 grad(E)=67.655 E(BOND)=298.145 E(ANGL)=393.455 | | E(IMPR)=71.386 E(VDW )=15.780 E(CDIH)=37.784 E(NOE )=7.666 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1608.772 E(kin)=824.312 temperature=1028.037 | | Etotal =784.459 grad(E)=65.106 E(BOND)=265.090 E(ANGL)=370.388 | | E(IMPR)=79.385 E(VDW )=16.304 E(CDIH)=38.067 E(NOE )=15.225 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1627.999 E(kin)=794.787 temperature=991.214 | | Etotal =833.212 grad(E)=68.289 E(BOND)=277.649 E(ANGL)=385.288 | | E(IMPR)=83.927 E(VDW )=18.676 E(CDIH)=55.518 E(NOE )=12.154 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1613.639 E(kin)=792.862 temperature=988.814 | | Etotal =820.777 grad(E)=68.901 E(BOND)=284.570 E(ANGL)=382.417 | | E(IMPR)=83.657 E(VDW )=19.134 E(CDIH)=38.238 E(NOE )=12.761 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1600.925 E(kin)=827.882 temperature=1032.488 | | Etotal =773.044 grad(E)=67.400 E(BOND)=258.149 E(ANGL)=371.410 | | E(IMPR)=85.392 E(VDW )=18.738 E(CDIH)=25.301 E(NOE )=14.053 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1662.343 E(kin)=810.837 temperature=1011.231 | | Etotal =851.506 grad(E)=69.345 E(BOND)=277.758 E(ANGL)=408.029 | | E(IMPR)=107.138 E(VDW )=18.882 E(CDIH)=22.619 E(NOE )=17.080 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1637.498 E(kin)=779.782 temperature=972.501 | | Etotal =857.716 grad(E)=69.761 E(BOND)=273.755 E(ANGL)=430.048 | | E(IMPR)=94.289 E(VDW )=18.405 E(CDIH)=21.114 E(NOE )=20.104 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1598.988 E(kin)=797.316 temperature=994.369 | | Etotal =801.672 grad(E)=68.682 E(BOND)=261.116 E(ANGL)=401.256 | | E(IMPR)=68.847 E(VDW )=19.733 E(CDIH)=29.230 E(NOE )=21.491 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1623.142 E(kin)=828.145 temperature=1032.817 | | Etotal =794.997 grad(E)=67.374 E(BOND)=257.860 E(ANGL)=391.256 | | E(IMPR)=78.832 E(VDW )=20.701 E(CDIH)=34.896 E(NOE )=11.452 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1622.109 E(kin)=813.611 temperature=1014.690 | | Etotal =808.498 grad(E)=67.780 E(BOND)=294.877 E(ANGL)=361.261 | | E(IMPR)=83.230 E(VDW )=20.810 E(CDIH)=33.973 E(NOE )=14.347 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1645.911 E(kin)=836.853 temperature=1043.677 | | Etotal =809.058 grad(E)=68.056 E(BOND)=289.252 E(ANGL)=369.866 | | E(IMPR)=85.112 E(VDW )=17.240 E(CDIH)=29.543 E(NOE )=18.045 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1603.737 E(kin)=847.722 temperature=1057.232 | | Etotal =756.016 grad(E)=66.266 E(BOND)=276.316 E(ANGL)=343.019 | | E(IMPR)=71.914 E(VDW )=16.261 E(CDIH)=20.123 E(NOE )=28.383 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1617.945 E(kin)=796.427 temperature=993.260 | | Etotal =821.517 grad(E)=66.248 E(BOND)=247.766 E(ANGL)=437.337 | | E(IMPR)=66.810 E(VDW )=16.893 E(CDIH)=27.589 E(NOE )=25.123 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1602.895 E(kin)=799.685 temperature=997.322 | | Etotal =803.211 grad(E)=68.103 E(BOND)=283.962 E(ANGL)=384.753 | | E(IMPR)=68.560 E(VDW )=20.942 E(CDIH)=29.980 E(NOE )=15.014 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1639.739 E(kin)=792.065 temperature=987.819 | | Etotal =847.675 grad(E)=68.271 E(BOND)=284.930 E(ANGL)=402.609 | | E(IMPR)=71.866 E(VDW )=20.313 E(CDIH)=35.406 E(NOE )=32.552 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1632.382 E(kin)=815.590 temperature=1017.159 | | Etotal =816.792 grad(E)=68.114 E(BOND)=266.067 E(ANGL)=417.593 | | E(IMPR)=53.498 E(VDW )=21.690 E(CDIH)=37.140 E(NOE )=20.804 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1610.114 E(kin)=771.109 temperature=961.684 | | Etotal =839.005 grad(E)=68.990 E(BOND)=293.748 E(ANGL)=401.256 | | E(IMPR)=81.831 E(VDW )=18.903 E(CDIH)=26.477 E(NOE )=16.791 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1619.379 E(kin)=776.025 temperature=967.815 | | Etotal =843.354 grad(E)=69.832 E(BOND)=297.773 E(ANGL)=398.419 | | E(IMPR)=71.512 E(VDW )=17.839 E(CDIH)=24.209 E(NOE )=33.602 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1640.236 E(kin)=755.641 temperature=942.393 | | Etotal =884.595 grad(E)=69.845 E(BOND)=301.587 E(ANGL)=402.132 | | E(IMPR)=110.037 E(VDW )=17.052 E(CDIH)=19.691 E(NOE )=34.095 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1607.241 E(kin)=780.917 temperature=973.916 | | Etotal =826.324 grad(E)=69.913 E(BOND)=276.264 E(ANGL)=413.622 | | E(IMPR)=75.762 E(VDW )=18.467 E(CDIH)=22.231 E(NOE )=19.977 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1638.449 E(kin)=798.699 temperature=996.093 | | Etotal =839.751 grad(E)=68.132 E(BOND)=280.040 E(ANGL)=388.701 | | E(IMPR)=108.294 E(VDW )=19.363 E(CDIH)=31.280 E(NOE )=12.073 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1636.296 E(kin)=829.817 temperature=1034.902 | | Etotal =806.479 grad(E)=67.830 E(BOND)=289.362 E(ANGL)=364.539 | | E(IMPR)=83.185 E(VDW )=19.151 E(CDIH)=29.052 E(NOE )=21.191 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1613.876 E(kin)=761.717 temperature=949.971 | | Etotal =852.160 grad(E)=72.029 E(BOND)=303.991 E(ANGL)=411.256 | | E(IMPR)=77.894 E(VDW )=17.516 E(CDIH)=20.032 E(NOE )=21.470 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1601.998 E(kin)=821.411 temperature=1024.418 | | Etotal =780.587 grad(E)=66.389 E(BOND)=256.526 E(ANGL)=371.148 | | E(IMPR)=88.906 E(VDW )=16.159 E(CDIH)=24.892 E(NOE )=22.956 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1646.548 E(kin)=801.053 temperature=999.029 | | Etotal =845.495 grad(E)=68.336 E(BOND)=296.103 E(ANGL)=388.117 | | E(IMPR)=93.077 E(VDW )=15.157 E(CDIH)=32.043 E(NOE )=20.999 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1623.985 E(kin)=815.269 temperature=1016.759 | | Etotal =808.716 grad(E)=65.522 E(BOND)=306.338 E(ANGL)=337.829 | | E(IMPR)=78.724 E(VDW )=15.111 E(CDIH)=39.545 E(NOE )=31.170 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1610.579 E(kin)=796.336 temperature=993.146 | | Etotal =814.243 grad(E)=68.056 E(BOND)=319.135 E(ANGL)=345.236 | | E(IMPR)=76.923 E(VDW )=14.598 E(CDIH)=38.653 E(NOE )=19.698 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1626.885 E(kin)=795.932 temperature=992.643 | | Etotal =830.953 grad(E)=69.123 E(BOND)=278.252 E(ANGL)=413.882 | | E(IMPR)=65.525 E(VDW )=14.815 E(CDIH)=30.050 E(NOE )=28.429 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1623.239 E(kin)=830.970 temperature=1036.340 | | Etotal =792.269 grad(E)=65.274 E(BOND)=262.742 E(ANGL)=377.543 | | E(IMPR)=86.566 E(VDW )=14.114 E(CDIH)=35.149 E(NOE )=16.155 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1602.497 E(kin)=821.370 temperature=1024.367 | | Etotal =781.127 grad(E)=65.228 E(BOND)=257.387 E(ANGL)=373.389 | | E(IMPR)=88.176 E(VDW )=13.961 E(CDIH)=35.245 E(NOE )=12.969 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1606.754 E(kin)=777.471 temperature=969.619 | | Etotal =829.283 grad(E)=68.742 E(BOND)=321.815 E(ANGL)=361.417 | | E(IMPR)=77.943 E(VDW )=13.157 E(CDIH)=31.220 E(NOE )=23.731 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1600.013 E(kin)=745.551 temperature=929.810 | | Etotal =854.462 grad(E)=68.505 E(BOND)=287.103 E(ANGL)=411.844 | | E(IMPR)=81.288 E(VDW )=14.955 E(CDIH)=38.784 E(NOE )=20.488 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1633.319 E(kin)=821.861 temperature=1024.979 | | Etotal =811.458 grad(E)=66.926 E(BOND)=263.464 E(ANGL)=377.889 | | E(IMPR)=91.279 E(VDW )=17.500 E(CDIH)=36.167 E(NOE )=25.159 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1661.157 E(kin)=807.188 temperature=1006.681 | | Etotal =853.969 grad(E)=69.344 E(BOND)=286.718 E(ANGL)=391.306 | | E(IMPR)=107.034 E(VDW )=18.327 E(CDIH)=33.238 E(NOE )=17.345 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1627.721 E(kin)=804.423 temperature=1003.232 | | Etotal =823.298 grad(E)=69.420 E(BOND)=282.992 E(ANGL)=386.805 | | E(IMPR)=94.824 E(VDW )=16.143 E(CDIH)=26.520 E(NOE )=16.014 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1610.211 E(kin)=801.794 temperature=999.953 | | Etotal =808.417 grad(E)=67.951 E(BOND)=285.465 E(ANGL)=362.285 | | E(IMPR)=86.406 E(VDW )=14.067 E(CDIH)=25.638 E(NOE )=34.557 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1594.136 E(kin)=838.767 temperature=1046.064 | | Etotal =755.368 grad(E)=65.040 E(BOND)=238.655 E(ANGL)=372.815 | | E(IMPR)=89.799 E(VDW )=13.362 E(CDIH)=20.868 E(NOE )=19.869 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1599.696 E(kin)=785.932 temperature=980.170 | | Etotal =813.764 grad(E)=69.371 E(BOND)=299.383 E(ANGL)=369.629 | | E(IMPR)=102.562 E(VDW )=13.688 E(CDIH)=23.068 E(NOE )=5.434 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1604.735 E(kin)=822.529 temperature=1025.813 | | Etotal =782.206 grad(E)=65.867 E(BOND)=289.377 E(ANGL)=352.642 | | E(IMPR)=79.210 E(VDW )=14.000 E(CDIH)=33.933 E(NOE )=13.045 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1621.241 E(kin)=789.593 temperature=984.737 | | Etotal =831.648 grad(E)=67.402 E(BOND)=308.174 E(ANGL)=385.059 | | E(IMPR)=76.241 E(VDW )=14.038 E(CDIH)=32.337 E(NOE )=15.799 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1616.489 E(kin)=765.338 temperature=954.488 | | Etotal =851.151 grad(E)=68.993 E(BOND)=280.304 E(ANGL)=417.625 | | E(IMPR)=88.009 E(VDW )=15.052 E(CDIH)=34.725 E(NOE )=15.436 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1626.476 E(kin)=750.710 temperature=936.244 | | Etotal =875.766 grad(E)=70.665 E(BOND)=284.230 E(ANGL)=434.131 | | E(IMPR)=83.315 E(VDW )=14.864 E(CDIH)=29.007 E(NOE )=30.219 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1627.219 E(kin)=827.395 temperature=1031.882 | | Etotal =799.824 grad(E)=65.668 E(BOND)=270.802 E(ANGL)=383.302 | | E(IMPR)=93.816 E(VDW )=15.827 E(CDIH)=19.858 E(NOE )=16.219 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1623.201 E(kin)=787.023 temperature=981.531 | | Etotal =836.178 grad(E)=68.961 E(BOND)=279.110 E(ANGL)=405.470 | | E(IMPR)=82.978 E(VDW )=16.296 E(CDIH)=27.912 E(NOE )=24.412 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1627.944 E(kin)=801.449 temperature=999.523 | | Etotal =826.495 grad(E)=68.053 E(BOND)=301.424 E(ANGL)=388.399 | | E(IMPR)=79.625 E(VDW )=14.713 E(CDIH)=24.656 E(NOE )=17.680 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1634.642 E(kin)=724.177 temperature=903.154 | | Etotal =910.465 grad(E)=69.455 E(BOND)=298.589 E(ANGL)=478.614 | | E(IMPR)=70.781 E(VDW )=16.106 E(CDIH)=24.724 E(NOE )=21.651 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1643.144 E(kin)=839.332 temperature=1046.769 | | Etotal =803.811 grad(E)=65.769 E(BOND)=249.856 E(ANGL)=401.299 | | E(IMPR)=89.204 E(VDW )=14.895 E(CDIH)=27.114 E(NOE )=21.443 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1600.325 E(kin)=791.899 temperature=987.613 | | Etotal =808.426 grad(E)=67.402 E(BOND)=285.522 E(ANGL)=381.031 | | E(IMPR)=77.319 E(VDW )=15.233 E(CDIH)=30.986 E(NOE )=18.335 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1645.758 E(kin)=850.785 temperature=1061.052 | | Etotal =794.973 grad(E)=67.821 E(BOND)=262.987 E(ANGL)=380.369 | | E(IMPR)=76.400 E(VDW )=16.286 E(CDIH)=29.114 E(NOE )=29.818 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1622.538 E(kin)=814.862 temperature=1016.251 | | Etotal =807.676 grad(E)=67.584 E(BOND)=317.287 E(ANGL)=356.665 | | E(IMPR)=68.399 E(VDW )=14.971 E(CDIH)=29.906 E(NOE )=20.447 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1618.171 E(kin)=774.072 temperature=965.380 | | Etotal =844.099 grad(E)=71.269 E(BOND)=296.981 E(ANGL)=396.672 | | E(IMPR)=88.625 E(VDW )=14.137 E(CDIH)=33.227 E(NOE )=14.457 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1633.640 E(kin)=791.540 temperature=987.165 | | Etotal =842.100 grad(E)=69.050 E(BOND)=256.010 E(ANGL)=421.137 | | E(IMPR)=76.285 E(VDW )=15.026 E(CDIH)=37.678 E(NOE )=35.964 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1613.142 E(kin)=783.246 temperature=976.821 | | Etotal =829.896 grad(E)=68.881 E(BOND)=278.300 E(ANGL)=404.206 | | E(IMPR)=80.245 E(VDW )=15.035 E(CDIH)=34.333 E(NOE )=17.778 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1603.402 E(kin)=801.945 temperature=1000.141 | | Etotal =801.457 grad(E)=69.705 E(BOND)=288.748 E(ANGL)=385.098 | | E(IMPR)=66.871 E(VDW )=16.619 E(CDIH)=29.697 E(NOE )=14.425 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1615.763 E(kin)=808.308 temperature=1008.077 | | Etotal =807.455 grad(E)=66.259 E(BOND)=284.962 E(ANGL)=378.595 | | E(IMPR)=73.530 E(VDW )=16.376 E(CDIH)=34.660 E(NOE )=19.331 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1641.401 E(kin)=810.256 temperature=1010.507 | | Etotal =831.144 grad(E)=67.143 E(BOND)=270.722 E(ANGL)=395.292 | | E(IMPR)=83.831 E(VDW )=16.811 E(CDIH)=34.676 E(NOE )=29.812 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1623.745 E(kin)=815.669 temperature=1017.257 | | Etotal =808.077 grad(E)=64.677 E(BOND)=264.914 E(ANGL)=407.045 | | E(IMPR)=70.192 E(VDW )=18.138 E(CDIH)=27.338 E(NOE )=20.450 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1623.499 E(kin)=812.333 temperature=1013.096 | | Etotal =811.167 grad(E)=68.168 E(BOND)=260.018 E(ANGL)=374.633 | | E(IMPR)=107.816 E(VDW )=19.042 E(CDIH)=27.408 E(NOE )=22.250 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1612.589 E(kin)=781.605 temperature=974.774 | | Etotal =830.985 grad(E)=68.848 E(BOND)=273.326 E(ANGL)=411.188 | | E(IMPR)=84.948 E(VDW )=19.689 E(CDIH)=30.355 E(NOE )=11.478 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1608.660 E(kin)=810.146 temperature=1010.369 | | Etotal =798.514 grad(E)=67.535 E(BOND)=310.595 E(ANGL)=363.187 | | E(IMPR)=66.653 E(VDW )=19.455 E(CDIH)=28.008 E(NOE )=10.615 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1641.371 E(kin)=828.488 temperature=1033.244 | | Etotal =812.884 grad(E)=67.169 E(BOND)=286.547 E(ANGL)=380.190 | | E(IMPR)=72.570 E(VDW )=20.319 E(CDIH)=35.495 E(NOE )=17.762 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1661.285 E(kin)=781.283 temperature=974.373 | | Etotal =880.001 grad(E)=69.123 E(BOND)=299.357 E(ANGL)=413.694 | | E(IMPR)=102.168 E(VDW )=19.132 E(CDIH)=31.024 E(NOE )=14.625 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1648.681 E(kin)=810.425 temperature=1010.717 | | Etotal =838.256 grad(E)=67.229 E(BOND)=276.854 E(ANGL)=385.346 | | E(IMPR)=105.179 E(VDW )=19.698 E(CDIH)=34.190 E(NOE )=16.989 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1629.462 E(kin)=828.094 temperature=1032.753 | | Etotal =801.368 grad(E)=67.213 E(BOND)=288.956 E(ANGL)=339.382 | | E(IMPR)=112.935 E(VDW )=19.553 E(CDIH)=29.327 E(NOE )=11.216 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1629.239 E(kin)=790.411 temperature=985.757 | | Etotal =838.828 grad(E)=69.561 E(BOND)=316.066 E(ANGL)=372.723 | | E(IMPR)=77.579 E(VDW )=18.464 E(CDIH)=35.310 E(NOE )=18.686 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1624.135 E(kin)=799.887 temperature=997.575 | | Etotal =824.248 grad(E)=67.088 E(BOND)=271.794 E(ANGL)=403.737 | | E(IMPR)=77.377 E(VDW )=19.354 E(CDIH)=34.559 E(NOE )=17.427 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1612.424 E(kin)=798.301 temperature=995.597 | | Etotal =814.123 grad(E)=66.048 E(BOND)=288.084 E(ANGL)=384.513 | | E(IMPR)=71.639 E(VDW )=17.935 E(CDIH)=25.649 E(NOE )=26.303 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1606.583 E(kin)=823.746 temperature=1027.330 | | Etotal =782.838 grad(E)=65.358 E(BOND)=255.256 E(ANGL)=381.982 | | E(IMPR)=75.325 E(VDW )=16.466 E(CDIH)=31.754 E(NOE )=22.056 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1624.478 E(kin)=818.357 temperature=1020.610 | | Etotal =806.121 grad(E)=68.947 E(BOND)=270.698 E(ANGL)=383.474 | | E(IMPR)=81.095 E(VDW )=16.803 E(CDIH)=31.154 E(NOE )=22.896 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1609.868 E(kin)=775.999 temperature=967.783 | | Etotal =833.869 grad(E)=68.099 E(BOND)=293.942 E(ANGL)=388.679 | | E(IMPR)=82.155 E(VDW )=16.187 E(CDIH)=35.859 E(NOE )=17.046 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1627.320 E(kin)=858.164 temperature=1070.255 | | Etotal =769.156 grad(E)=64.298 E(BOND)=270.300 E(ANGL)=364.059 | | E(IMPR)=66.867 E(VDW )=15.957 E(CDIH)=35.255 E(NOE )=16.719 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1650.273 E(kin)=828.761 temperature=1033.585 | | Etotal =821.512 grad(E)=69.234 E(BOND)=272.389 E(ANGL)=398.189 | | E(IMPR)=85.323 E(VDW )=14.117 E(CDIH)=38.266 E(NOE )=13.228 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1611.032 E(kin)=797.838 temperature=995.020 | | Etotal =813.194 grad(E)=67.179 E(BOND)=303.307 E(ANGL)=370.272 | | E(IMPR)=83.218 E(VDW )=14.107 E(CDIH)=32.390 E(NOE )=9.899 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1616.700 E(kin)=782.740 temperature=976.191 | | Etotal =833.959 grad(E)=71.519 E(BOND)=288.026 E(ANGL)=412.459 | | E(IMPR)=75.943 E(VDW )=12.929 E(CDIH)=29.600 E(NOE )=15.003 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1570.041 E(kin)=823.560 temperature=1027.099 | | Etotal =746.481 grad(E)=64.480 E(BOND)=262.857 E(ANGL)=336.420 | | E(IMPR)=83.652 E(VDW )=13.008 E(CDIH)=32.405 E(NOE )=18.138 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1624.611 E(kin)=787.821 temperature=982.527 | | Etotal =836.789 grad(E)=69.561 E(BOND)=294.314 E(ANGL)=386.524 | | E(IMPR)=79.394 E(VDW )=14.666 E(CDIH)=46.790 E(NOE )=15.101 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1606.442 E(kin)=774.518 temperature=965.936 | | Etotal =831.925 grad(E)=66.475 E(BOND)=266.883 E(ANGL)=414.309 | | E(IMPR)=77.458 E(VDW )=15.910 E(CDIH)=42.522 E(NOE )=14.842 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1615.700 E(kin)=811.286 temperature=1011.791 | | Etotal =804.415 grad(E)=64.899 E(BOND)=280.051 E(ANGL)=360.846 | | E(IMPR)=103.785 E(VDW )=15.618 E(CDIH)=32.981 E(NOE )=11.134 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1621.002 E(kin)=782.797 temperature=976.261 | | Etotal =838.206 grad(E)=67.560 E(BOND)=279.992 E(ANGL)=387.074 | | E(IMPR)=103.049 E(VDW )=16.294 E(CDIH)=36.397 E(NOE )=15.399 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1631.210 E(kin)=786.081 temperature=980.357 | | Etotal =845.129 grad(E)=69.077 E(BOND)=307.880 E(ANGL)=376.067 | | E(IMPR)=94.790 E(VDW )=16.029 E(CDIH)=33.403 E(NOE )=16.961 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1648.011 E(kin)=825.111 temperature=1029.033 | | Etotal =822.900 grad(E)=68.106 E(BOND)=288.500 E(ANGL)=379.567 | | E(IMPR)=98.069 E(VDW )=15.235 E(CDIH)=26.449 E(NOE )=15.081 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1624.504 E(kin)=837.677 temperature=1044.704 | | Etotal =786.828 grad(E)=64.638 E(BOND)=230.473 E(ANGL)=399.666 | | E(IMPR)=88.123 E(VDW )=16.117 E(CDIH)=36.354 E(NOE )=16.095 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1617.079 E(kin)=799.847 temperature=997.525 | | Etotal =817.232 grad(E)=70.558 E(BOND)=265.526 E(ANGL)=401.423 | | E(IMPR)=83.413 E(VDW )=16.637 E(CDIH)=43.285 E(NOE )=6.948 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1604.945 E(kin)=778.213 temperature=970.545 | | Etotal =826.732 grad(E)=66.514 E(BOND)=281.453 E(ANGL)=401.927 | | E(IMPR)=83.834 E(VDW )=16.500 E(CDIH)=32.703 E(NOE )=10.316 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1615.202 E(kin)=784.858 temperature=978.831 | | Etotal =830.345 grad(E)=68.212 E(BOND)=283.668 E(ANGL)=395.104 | | E(IMPR)=85.047 E(VDW )=17.264 E(CDIH)=33.873 E(NOE )=15.388 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1637.247 E(kin)=794.133 temperature=990.398 | | Etotal =843.114 grad(E)=70.177 E(BOND)=309.157 E(ANGL)=377.609 | | E(IMPR)=89.772 E(VDW )=16.474 E(CDIH)=38.063 E(NOE )=12.040 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1603.019 E(kin)=811.154 temperature=1011.627 | | Etotal =791.865 grad(E)=65.384 E(BOND)=299.342 E(ANGL)=349.250 | | E(IMPR)=80.774 E(VDW )=17.188 E(CDIH)=28.824 E(NOE )=16.487 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1587.486 E(kin)=803.742 temperature=1002.382 | | Etotal =783.744 grad(E)=67.592 E(BOND)=293.101 E(ANGL)=354.184 | | E(IMPR)=75.330 E(VDW )=17.710 E(CDIH)=31.985 E(NOE )=11.434 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2678.670 E(kin)=785.835 temperature=980.050 | | Etotal =1892.836 grad(E)=140.736 E(BOND)=302.574 E(ANGL)=953.556 | | E(IMPR)=568.921 E(VDW )=18.624 E(CDIH)=35.810 E(NOE )=13.351 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1796.676 E(kin)=806.712 temperature=1006.086 | | Etotal =989.964 grad(E)=98.228 E(BOND)=328.065 E(ANGL)=456.295 | | E(IMPR)=124.665 E(VDW )=19.426 E(CDIH)=37.048 E(NOE )=24.466 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1736.584 E(kin)=824.867 temperature=1028.728 | | Etotal =911.717 grad(E)=95.824 E(BOND)=281.710 E(ANGL)=442.554 | | E(IMPR)=124.289 E(VDW )=16.184 E(CDIH)=32.131 E(NOE )=14.849 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1715.103 E(kin)=757.524 temperature=944.742 | | Etotal =957.579 grad(E)=95.373 E(BOND)=275.581 E(ANGL)=480.823 | | E(IMPR)=132.052 E(VDW )=17.958 E(CDIH)=31.147 E(NOE )=20.017 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1739.772 E(kin)=834.828 temperature=1041.152 | | Etotal =904.944 grad(E)=99.275 E(BOND)=278.365 E(ANGL)=439.621 | | E(IMPR)=113.771 E(VDW )=16.903 E(CDIH)=35.824 E(NOE )=20.460 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1725.097 E(kin)=785.113 temperature=979.149 | | Etotal =939.985 grad(E)=97.296 E(BOND)=309.347 E(ANGL)=427.763 | | E(IMPR)=131.567 E(VDW )=16.501 E(CDIH)=36.361 E(NOE )=18.445 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1726.146 E(kin)=803.897 temperature=1002.576 | | Etotal =922.248 grad(E)=99.332 E(BOND)=298.843 E(ANGL)=462.286 | | E(IMPR)=95.684 E(VDW )=16.221 E(CDIH)=33.681 E(NOE )=15.534 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1738.068 E(kin)=774.995 temperature=966.531 | | Etotal =963.073 grad(E)=99.154 E(BOND)=336.444 E(ANGL)=432.657 | | E(IMPR)=122.871 E(VDW )=17.654 E(CDIH)=35.110 E(NOE )=18.337 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1744.962 E(kin)=783.587 temperature=977.247 | | Etotal =961.375 grad(E)=99.729 E(BOND)=342.668 E(ANGL)=412.226 | | E(IMPR)=130.019 E(VDW )=16.737 E(CDIH)=43.119 E(NOE )=16.606 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1716.959 E(kin)=777.258 temperature=969.354 | | Etotal =939.701 grad(E)=93.584 E(BOND)=309.025 E(ANGL)=451.078 | | E(IMPR)=109.770 E(VDW )=16.982 E(CDIH)=41.842 E(NOE )=11.004 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1729.224 E(kin)=846.941 temperature=1056.258 | | Etotal =882.283 grad(E)=96.813 E(BOND)=300.154 E(ANGL)=400.394 | | E(IMPR)=117.117 E(VDW )=16.436 E(CDIH)=33.964 E(NOE )=14.219 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1726.791 E(kin)=780.017 temperature=972.794 | | Etotal =946.774 grad(E)=96.798 E(BOND)=323.737 E(ANGL)=433.288 | | E(IMPR)=119.035 E(VDW )=14.869 E(CDIH)=34.967 E(NOE )=20.878 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1708.136 E(kin)=790.448 temperature=985.803 | | Etotal =917.688 grad(E)=96.354 E(BOND)=319.671 E(ANGL)=429.937 | | E(IMPR)=108.414 E(VDW )=14.951 E(CDIH)=30.013 E(NOE )=14.700 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1698.970 E(kin)=803.814 temperature=1002.472 | | Etotal =895.156 grad(E)=93.923 E(BOND)=308.363 E(ANGL)=428.874 | | E(IMPR)=88.033 E(VDW )=15.888 E(CDIH)=36.199 E(NOE )=17.798 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1748.601 E(kin)=804.299 temperature=1003.078 | | Etotal =944.302 grad(E)=95.884 E(BOND)=324.059 E(ANGL)=409.388 | | E(IMPR)=121.021 E(VDW )=16.238 E(CDIH)=49.764 E(NOE )=23.831 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1731.504 E(kin)=788.484 temperature=983.353 | | Etotal =943.020 grad(E)=98.735 E(BOND)=356.766 E(ANGL)=422.654 | | E(IMPR)=96.332 E(VDW )=16.692 E(CDIH)=32.760 E(NOE )=17.817 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1749.494 E(kin)=800.122 temperature=997.868 | | Etotal =949.372 grad(E)=101.516 E(BOND)=311.459 E(ANGL)=454.030 | | E(IMPR)=121.913 E(VDW )=16.384 E(CDIH)=34.485 E(NOE )=11.101 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1720.941 E(kin)=829.502 temperature=1034.509 | | Etotal =891.440 grad(E)=102.261 E(BOND)=279.782 E(ANGL)=431.889 | | E(IMPR)=108.688 E(VDW )=15.585 E(CDIH)=32.764 E(NOE )=22.731 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1710.879 E(kin)=803.677 temperature=1002.302 | | Etotal =907.202 grad(E)=97.536 E(BOND)=310.605 E(ANGL)=426.833 | | E(IMPR)=110.356 E(VDW )=15.023 E(CDIH)=28.771 E(NOE )=15.614 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1732.168 E(kin)=802.136 temperature=1000.380 | | Etotal =930.032 grad(E)=102.165 E(BOND)=249.156 E(ANGL)=476.898 | | E(IMPR)=135.622 E(VDW )=13.528 E(CDIH)=33.980 E(NOE )=20.847 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1705.995 E(kin)=799.686 temperature=997.324 | | Etotal =906.309 grad(E)=95.729 E(BOND)=280.917 E(ANGL)=414.406 | | E(IMPR)=143.485 E(VDW )=14.358 E(CDIH)=32.220 E(NOE )=20.923 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1749.655 E(kin)=787.810 temperature=982.513 | | Etotal =961.845 grad(E)=98.112 E(BOND)=327.250 E(ANGL)=422.298 | | E(IMPR)=135.056 E(VDW )=16.458 E(CDIH)=38.969 E(NOE )=21.815 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1727.844 E(kin)=821.424 temperature=1024.434 | | Etotal =906.420 grad(E)=95.248 E(BOND)=291.120 E(ANGL)=399.733 | | E(IMPR)=125.243 E(VDW )=16.749 E(CDIH)=41.221 E(NOE )=32.354 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1726.201 E(kin)=810.808 temperature=1011.195 | | Etotal =915.393 grad(E)=96.041 E(BOND)=320.876 E(ANGL)=414.363 | | E(IMPR)=101.887 E(VDW )=15.800 E(CDIH)=34.812 E(NOE )=27.655 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1712.162 E(kin)=803.340 temperature=1001.881 | | Etotal =908.822 grad(E)=97.101 E(BOND)=285.076 E(ANGL)=437.080 | | E(IMPR)=121.865 E(VDW )=16.605 E(CDIH)=32.607 E(NOE )=15.588 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1689.452 E(kin)=751.149 temperature=936.791 | | Etotal =938.303 grad(E)=99.605 E(BOND)=335.076 E(ANGL)=423.127 | | E(IMPR)=117.291 E(VDW )=16.198 E(CDIH)=30.432 E(NOE )=16.179 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1724.976 E(kin)=794.310 temperature=990.620 | | Etotal =930.665 grad(E)=100.329 E(BOND)=303.238 E(ANGL)=436.947 | | E(IMPR)=125.853 E(VDW )=16.764 E(CDIH)=31.355 E(NOE )=16.508 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1721.185 E(kin)=794.214 temperature=990.500 | | Etotal =926.971 grad(E)=100.400 E(BOND)=325.308 E(ANGL)=419.852 | | E(IMPR)=107.422 E(VDW )=17.109 E(CDIH)=33.140 E(NOE )=24.140 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1735.187 E(kin)=790.495 temperature=985.862 | | Etotal =944.692 grad(E)=98.385 E(BOND)=302.504 E(ANGL)=463.280 | | E(IMPR)=108.760 E(VDW )=17.695 E(CDIH)=29.981 E(NOE )=22.471 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1707.806 E(kin)=792.031 temperature=987.777 | | Etotal =915.774 grad(E)=102.649 E(BOND)=319.565 E(ANGL)=426.497 | | E(IMPR)=106.441 E(VDW )=16.966 E(CDIH)=33.676 E(NOE )=12.629 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1731.667 E(kin)=845.010 temperature=1053.850 | | Etotal =886.657 grad(E)=97.747 E(BOND)=311.721 E(ANGL)=373.054 | | E(IMPR)=130.704 E(VDW )=17.398 E(CDIH)=30.759 E(NOE )=23.020 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1709.166 E(kin)=789.224 temperature=984.277 | | Etotal =919.942 grad(E)=96.973 E(BOND)=277.891 E(ANGL)=475.571 | | E(IMPR)=96.312 E(VDW )=18.247 E(CDIH)=32.323 E(NOE )=19.598 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1737.490 E(kin)=756.595 temperature=943.583 | | Etotal =980.895 grad(E)=103.592 E(BOND)=350.260 E(ANGL)=458.062 | | E(IMPR)=110.183 E(VDW )=17.114 E(CDIH)=29.881 E(NOE )=15.393 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1729.466 E(kin)=824.010 temperature=1027.660 | | Etotal =905.455 grad(E)=99.367 E(BOND)=258.947 E(ANGL)=460.594 | | E(IMPR)=106.532 E(VDW )=17.812 E(CDIH)=33.539 E(NOE )=28.031 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1704.064 E(kin)=805.182 temperature=1004.179 | | Etotal =898.882 grad(E)=97.972 E(BOND)=311.403 E(ANGL)=402.799 | | E(IMPR)=110.650 E(VDW )=18.440 E(CDIH)=32.030 E(NOE )=23.560 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1735.747 E(kin)=771.348 temperature=961.982 | | Etotal =964.400 grad(E)=102.378 E(BOND)=338.903 E(ANGL)=454.878 | | E(IMPR)=103.495 E(VDW )=17.487 E(CDIH)=32.171 E(NOE )=17.466 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1714.894 E(kin)=782.086 temperature=975.375 | | Etotal =932.808 grad(E)=100.892 E(BOND)=276.110 E(ANGL)=458.338 | | E(IMPR)=131.090 E(VDW )=16.754 E(CDIH)=31.619 E(NOE )=18.897 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1726.253 E(kin)=788.631 temperature=983.537 | | Etotal =937.622 grad(E)=102.121 E(BOND)=317.167 E(ANGL)=441.596 | | E(IMPR)=103.517 E(VDW )=17.826 E(CDIH)=36.572 E(NOE )=20.945 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1721.681 E(kin)=797.502 temperature=994.600 | | Etotal =924.179 grad(E)=104.270 E(BOND)=288.864 E(ANGL)=444.748 | | E(IMPR)=118.559 E(VDW )=16.979 E(CDIH)=38.049 E(NOE )=16.979 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1715.349 E(kin)=781.788 temperature=975.002 | | Etotal =933.561 grad(E)=98.472 E(BOND)=291.018 E(ANGL)=440.695 | | E(IMPR)=121.573 E(VDW )=17.216 E(CDIH)=34.365 E(NOE )=28.695 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1728.827 E(kin)=841.388 temperature=1049.333 | | Etotal =887.438 grad(E)=99.461 E(BOND)=288.092 E(ANGL)=428.283 | | E(IMPR)=106.549 E(VDW )=18.531 E(CDIH)=28.302 E(NOE )=17.681 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1721.558 E(kin)=810.884 temperature=1011.290 | | Etotal =910.673 grad(E)=101.571 E(BOND)=310.984 E(ANGL)=439.720 | | E(IMPR)=92.467 E(VDW )=18.470 E(CDIH)=29.103 E(NOE )=19.930 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1721.160 E(kin)=783.636 temperature=977.307 | | Etotal =937.524 grad(E)=103.486 E(BOND)=311.764 E(ANGL)=444.115 | | E(IMPR)=114.538 E(VDW )=18.529 E(CDIH)=35.569 E(NOE )=13.009 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1710.437 E(kin)=817.302 temperature=1019.294 | | Etotal =893.135 grad(E)=98.783 E(BOND)=275.099 E(ANGL)=432.919 | | E(IMPR)=106.600 E(VDW )=17.823 E(CDIH)=36.788 E(NOE )=23.905 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1736.766 E(kin)=772.464 temperature=963.374 | | Etotal =964.302 grad(E)=106.041 E(BOND)=313.959 E(ANGL)=461.625 | | E(IMPR)=126.191 E(VDW )=17.172 E(CDIH)=27.841 E(NOE )=17.513 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1735.020 E(kin)=795.121 temperature=991.631 | | Etotal =939.899 grad(E)=106.710 E(BOND)=315.282 E(ANGL)=437.024 | | E(IMPR)=119.373 E(VDW )=16.406 E(CDIH)=31.681 E(NOE )=20.134 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1727.639 E(kin)=763.159 temperature=951.770 | | Etotal =964.480 grad(E)=104.558 E(BOND)=298.077 E(ANGL)=458.001 | | E(IMPR)=146.022 E(VDW )=16.953 E(CDIH)=34.624 E(NOE )=10.803 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1717.464 E(kin)=793.335 temperature=989.404 | | Etotal =924.129 grad(E)=102.773 E(BOND)=304.558 E(ANGL)=440.017 | | E(IMPR)=108.669 E(VDW )=17.119 E(CDIH)=37.642 E(NOE )=16.126 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1733.796 E(kin)=763.952 temperature=952.759 | | Etotal =969.844 grad(E)=108.545 E(BOND)=327.377 E(ANGL)=445.715 | | E(IMPR)=126.680 E(VDW )=16.931 E(CDIH)=34.148 E(NOE )=18.993 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1710.307 E(kin)=798.224 temperature=995.500 | | Etotal =912.083 grad(E)=99.885 E(BOND)=305.628 E(ANGL)=420.992 | | E(IMPR)=116.736 E(VDW )=16.020 E(CDIH)=29.486 E(NOE )=23.222 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1726.810 E(kin)=791.534 temperature=987.157 | | Etotal =935.276 grad(E)=103.060 E(BOND)=274.312 E(ANGL)=484.483 | | E(IMPR)=99.652 E(VDW )=17.085 E(CDIH)=34.639 E(NOE )=25.106 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1684.377 E(kin)=778.621 temperature=971.054 | | Etotal =905.755 grad(E)=99.167 E(BOND)=339.369 E(ANGL)=420.465 | | E(IMPR)=82.654 E(VDW )=16.874 E(CDIH)=24.295 E(NOE )=22.098 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1710.931 E(kin)=794.608 temperature=990.991 | | Etotal =916.323 grad(E)=101.568 E(BOND)=279.408 E(ANGL)=475.553 | | E(IMPR)=101.679 E(VDW )=16.898 E(CDIH)=26.937 E(NOE )=15.848 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1717.091 E(kin)=793.367 temperature=989.443 | | Etotal =923.724 grad(E)=103.909 E(BOND)=289.018 E(ANGL)=453.132 | | E(IMPR)=119.000 E(VDW )=15.998 E(CDIH)=29.625 E(NOE )=16.952 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1717.472 E(kin)=779.477 temperature=972.121 | | Etotal =937.995 grad(E)=102.670 E(BOND)=317.307 E(ANGL)=447.100 | | E(IMPR)=104.097 E(VDW )=17.187 E(CDIH)=33.697 E(NOE )=18.607 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1722.453 E(kin)=784.793 temperature=978.751 | | Etotal =937.660 grad(E)=106.220 E(BOND)=347.385 E(ANGL)=405.426 | | E(IMPR)=114.939 E(VDW )=16.932 E(CDIH)=28.176 E(NOE )=24.802 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1702.991 E(kin)=804.859 temperature=1003.775 | | Etotal =898.133 grad(E)=99.507 E(BOND)=310.683 E(ANGL)=418.715 | | E(IMPR)=98.780 E(VDW )=15.183 E(CDIH)=23.394 E(NOE )=31.378 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1752.231 E(kin)=823.110 temperature=1026.538 | | Etotal =929.120 grad(E)=102.418 E(BOND)=285.476 E(ANGL)=453.205 | | E(IMPR)=111.550 E(VDW )=14.837 E(CDIH)=36.995 E(NOE )=27.056 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1740.966 E(kin)=867.093 temperature=1081.391 | | Etotal =873.872 grad(E)=97.642 E(BOND)=304.569 E(ANGL)=389.005 | | E(IMPR)=105.347 E(VDW )=14.864 E(CDIH)=31.627 E(NOE )=28.460 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1712.328 E(kin)=790.514 temperature=985.885 | | Etotal =921.814 grad(E)=99.452 E(BOND)=297.763 E(ANGL)=426.187 | | E(IMPR)=129.814 E(VDW )=16.420 E(CDIH)=28.710 E(NOE )=22.920 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1708.880 E(kin)=811.779 temperature=1012.406 | | Etotal =897.101 grad(E)=103.248 E(BOND)=314.762 E(ANGL)=426.127 | | E(IMPR)=95.770 E(VDW )=18.663 E(CDIH)=26.641 E(NOE )=15.138 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1707.201 E(kin)=739.085 temperature=921.747 | | Etotal =968.116 grad(E)=105.413 E(BOND)=331.906 E(ANGL)=471.037 | | E(IMPR)=101.635 E(VDW )=19.711 E(CDIH)=30.575 E(NOE )=13.252 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1705.737 E(kin)=780.309 temperature=973.159 | | Etotal =925.428 grad(E)=101.185 E(BOND)=317.325 E(ANGL)=419.968 | | E(IMPR)=116.422 E(VDW )=21.292 E(CDIH)=33.604 E(NOE )=16.818 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1717.564 E(kin)=842.533 temperature=1050.761 | | Etotal =875.030 grad(E)=97.191 E(BOND)=309.710 E(ANGL)=413.454 | | E(IMPR)=86.440 E(VDW )=19.949 E(CDIH)=27.577 E(NOE )=17.899 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1705.232 E(kin)=790.101 temperature=985.370 | | Etotal =915.132 grad(E)=101.191 E(BOND)=314.964 E(ANGL)=412.920 | | E(IMPR)=120.461 E(VDW )=17.287 E(CDIH)=24.693 E(NOE )=24.806 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1703.583 E(kin)=803.805 temperature=1002.462 | | Etotal =899.778 grad(E)=104.796 E(BOND)=321.452 E(ANGL)=398.246 | | E(IMPR)=108.159 E(VDW )=18.069 E(CDIH)=29.032 E(NOE )=24.820 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1732.235 E(kin)=776.993 temperature=969.022 | | Etotal =955.242 grad(E)=106.680 E(BOND)=302.840 E(ANGL)=452.205 | | E(IMPR)=134.129 E(VDW )=19.670 E(CDIH)=29.667 E(NOE )=16.731 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1702.357 E(kin)=757.975 temperature=945.305 | | Etotal =944.382 grad(E)=106.774 E(BOND)=305.174 E(ANGL)=441.270 | | E(IMPR)=129.130 E(VDW )=19.566 E(CDIH)=22.536 E(NOE )=26.706 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1737.076 E(kin)=829.092 temperature=1033.998 | | Etotal =907.984 grad(E)=101.022 E(BOND)=288.351 E(ANGL)=437.889 | | E(IMPR)=114.179 E(VDW )=20.733 E(CDIH)=25.054 E(NOE )=21.778 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1730.243 E(kin)=816.253 temperature=1017.986 | | Etotal =913.990 grad(E)=99.725 E(BOND)=267.137 E(ANGL)=444.618 | | E(IMPR)=121.506 E(VDW )=22.855 E(CDIH)=29.375 E(NOE )=28.499 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1736.946 E(kin)=761.200 temperature=949.326 | | Etotal =975.746 grad(E)=106.233 E(BOND)=322.037 E(ANGL)=456.833 | | E(IMPR)=116.453 E(VDW )=21.627 E(CDIH)=26.759 E(NOE )=32.036 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1715.579 E(kin)=793.113 temperature=989.126 | | Etotal =922.467 grad(E)=103.688 E(BOND)=297.999 E(ANGL)=430.935 | | E(IMPR)=125.656 E(VDW )=21.421 E(CDIH)=28.020 E(NOE )=18.435 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1744.609 E(kin)=790.759 temperature=986.191 | | Etotal =953.850 grad(E)=105.116 E(BOND)=299.248 E(ANGL)=451.154 | | E(IMPR)=124.458 E(VDW )=21.186 E(CDIH)=32.414 E(NOE )=25.391 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1728.403 E(kin)=810.504 temperature=1010.816 | | Etotal =917.899 grad(E)=104.028 E(BOND)=304.701 E(ANGL)=432.174 | | E(IMPR)=101.010 E(VDW )=19.228 E(CDIH)=32.289 E(NOE )=28.497 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1705.896 E(kin)=766.224 temperature=955.592 | | Etotal =939.672 grad(E)=102.976 E(BOND)=343.053 E(ANGL)=405.993 | | E(IMPR)=113.718 E(VDW )=19.905 E(CDIH)=29.671 E(NOE )=27.332 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1718.877 E(kin)=784.494 temperature=978.378 | | Etotal =934.383 grad(E)=105.879 E(BOND)=304.139 E(ANGL)=422.055 | | E(IMPR)=137.070 E(VDW )=19.032 E(CDIH)=29.101 E(NOE )=22.984 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1726.812 E(kin)=818.727 temperature=1021.071 | | Etotal =908.085 grad(E)=101.228 E(BOND)=320.980 E(ANGL)=400.258 | | E(IMPR)=118.721 E(VDW )=19.837 E(CDIH)=27.435 E(NOE )=20.854 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1701.111 E(kin)=783.370 temperature=976.975 | | Etotal =917.741 grad(E)=103.911 E(BOND)=289.946 E(ANGL)=418.336 | | E(IMPR)=133.491 E(VDW )=20.330 E(CDIH)=31.794 E(NOE )=23.844 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1713.970 E(kin)=781.495 temperature=974.637 | | Etotal =932.475 grad(E)=105.755 E(BOND)=314.391 E(ANGL)=406.955 | | E(IMPR)=132.174 E(VDW )=20.200 E(CDIH)=40.949 E(NOE )=17.806 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1734.068 E(kin)=822.309 temperature=1025.538 | | Etotal =911.759 grad(E)=106.602 E(BOND)=332.959 E(ANGL)=401.933 | | E(IMPR)=104.578 E(VDW )=20.381 E(CDIH)=35.703 E(NOE )=16.206 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1724.191 E(kin)=806.343 temperature=1005.627 | | Etotal =917.847 grad(E)=100.509 E(BOND)=292.722 E(ANGL)=437.028 | | E(IMPR)=120.839 E(VDW )=20.965 E(CDIH)=29.620 E(NOE )=16.673 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1703.571 E(kin)=824.857 temperature=1028.716 | | Etotal =878.714 grad(E)=101.767 E(BOND)=322.298 E(ANGL)=392.065 | | E(IMPR)=99.606 E(VDW )=19.024 E(CDIH)=29.744 E(NOE )=15.978 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1704.121 E(kin)=754.922 temperature=941.497 | | Etotal =949.199 grad(E)=103.662 E(BOND)=333.380 E(ANGL)=422.841 | | E(IMPR)=124.553 E(VDW )=19.609 E(CDIH)=31.105 E(NOE )=17.710 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1694.301 E(kin)=819.583 temperature=1022.138 | | Etotal =874.719 grad(E)=97.472 E(BOND)=299.866 E(ANGL)=382.302 | | E(IMPR)=123.995 E(VDW )=19.081 E(CDIH)=24.849 E(NOE )=24.626 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1669.034 E(kin)=838.293 temperature=1045.473 | | Etotal =830.741 grad(E)=95.984 E(BOND)=282.988 E(ANGL)=376.382 | | E(IMPR)=120.687 E(VDW )=17.868 E(CDIH)=23.509 E(NOE )=9.306 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1702.955 E(kin)=822.852 temperature=1026.215 | | Etotal =880.103 grad(E)=100.503 E(BOND)=251.561 E(ANGL)=426.904 | | E(IMPR)=143.498 E(VDW )=17.517 E(CDIH)=26.288 E(NOE )=14.335 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1700.375 E(kin)=800.787 temperature=998.698 | | Etotal =899.587 grad(E)=101.164 E(BOND)=299.549 E(ANGL)=398.091 | | E(IMPR)=134.504 E(VDW )=16.848 E(CDIH)=26.936 E(NOE )=23.659 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1703.331 E(kin)=858.244 temperature=1070.354 | | Etotal =845.087 grad(E)=98.380 E(BOND)=278.027 E(ANGL)=385.720 | | E(IMPR)=107.596 E(VDW )=16.509 E(CDIH)=30.083 E(NOE )=27.153 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1679.125 E(kin)=823.094 temperature=1026.517 | | Etotal =856.031 grad(E)=97.497 E(BOND)=287.158 E(ANGL)=396.112 | | E(IMPR)=109.756 E(VDW )=15.344 E(CDIH)=29.574 E(NOE )=18.087 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1693.593 E(kin)=784.721 temperature=978.661 | | Etotal =908.872 grad(E)=102.122 E(BOND)=322.694 E(ANGL)=428.583 | | E(IMPR)=102.259 E(VDW )=15.646 E(CDIH)=29.483 E(NOE )=10.207 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1703.072 E(kin)=771.572 temperature=962.262 | | Etotal =931.500 grad(E)=100.259 E(BOND)=317.854 E(ANGL)=419.149 | | E(IMPR)=124.518 E(VDW )=14.911 E(CDIH)=36.587 E(NOE )=18.482 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1714.620 E(kin)=803.814 temperature=1002.473 | | Etotal =910.806 grad(E)=102.848 E(BOND)=283.129 E(ANGL)=433.398 | | E(IMPR)=114.532 E(VDW )=15.363 E(CDIH)=38.022 E(NOE )=26.361 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1719.625 E(kin)=818.412 temperature=1020.678 | | Etotal =901.213 grad(E)=97.877 E(BOND)=305.091 E(ANGL)=399.394 | | E(IMPR)=117.236 E(VDW )=14.442 E(CDIH)=45.159 E(NOE )=19.890 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1712.840 E(kin)=824.631 temperature=1028.434 | | Etotal =888.209 grad(E)=96.240 E(BOND)=271.449 E(ANGL)=412.519 | | E(IMPR)=123.569 E(VDW )=13.626 E(CDIH)=46.278 E(NOE )=20.766 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1724.096 E(kin)=761.617 temperature=949.847 | | Etotal =962.478 grad(E)=103.437 E(BOND)=354.206 E(ANGL)=381.775 | | E(IMPR)=155.911 E(VDW )=12.826 E(CDIH)=34.216 E(NOE )=23.544 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1717.514 E(kin)=791.215 temperature=986.759 | | Etotal =926.299 grad(E)=104.536 E(BOND)=300.281 E(ANGL)=446.099 | | E(IMPR)=111.758 E(VDW )=13.483 E(CDIH)=38.078 E(NOE )=16.600 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1718.359 E(kin)=803.687 temperature=1002.314 | | Etotal =914.672 grad(E)=99.005 E(BOND)=326.363 E(ANGL)=393.321 | | E(IMPR)=126.462 E(VDW )=13.229 E(CDIH)=36.956 E(NOE )=18.342 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1742.294 E(kin)=802.057 temperature=1000.281 | | Etotal =940.237 grad(E)=102.435 E(BOND)=307.131 E(ANGL)=428.596 | | E(IMPR)=127.807 E(VDW )=13.390 E(CDIH)=35.515 E(NOE )=27.799 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1712.710 E(kin)=791.218 temperature=986.763 | | Etotal =921.492 grad(E)=102.500 E(BOND)=325.458 E(ANGL)=404.177 | | E(IMPR)=129.119 E(VDW )=13.809 E(CDIH)=34.025 E(NOE )=14.906 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1708.510 E(kin)=791.248 temperature=986.801 | | Etotal =917.262 grad(E)=100.735 E(BOND)=264.298 E(ANGL)=474.611 | | E(IMPR)=113.525 E(VDW )=12.995 E(CDIH)=33.365 E(NOE )=18.469 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1728.667 E(kin)=743.284 temperature=926.983 | | Etotal =985.384 grad(E)=106.791 E(BOND)=310.314 E(ANGL)=485.076 | | E(IMPR)=122.650 E(VDW )=12.565 E(CDIH)=34.408 E(NOE )=20.371 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1702.578 E(kin)=764.026 temperature=952.851 | | Etotal =938.551 grad(E)=98.139 E(BOND)=317.711 E(ANGL)=423.302 | | E(IMPR)=124.944 E(VDW )=14.122 E(CDIH)=43.148 E(NOE )=15.324 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1737.607 E(kin)=816.703 temperature=1018.547 | | Etotal =920.904 grad(E)=103.396 E(BOND)=321.962 E(ANGL)=390.087 | | E(IMPR)=131.252 E(VDW )=16.007 E(CDIH)=52.204 E(NOE )=9.392 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1708.529 E(kin)=831.895 temperature=1037.493 | | Etotal =876.634 grad(E)=99.888 E(BOND)=321.828 E(ANGL)=379.333 | | E(IMPR)=109.292 E(VDW )=14.486 E(CDIH)=39.130 E(NOE )=12.566 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1714.564 E(kin)=819.820 temperature=1022.434 | | Etotal =894.744 grad(E)=98.144 E(BOND)=367.293 E(ANGL)=356.229 | | E(IMPR)=102.986 E(VDW )=15.382 E(CDIH)=30.282 E(NOE )=22.571 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1726.999 E(kin)=761.833 temperature=950.117 | | Etotal =965.166 grad(E)=104.880 E(BOND)=312.944 E(ANGL)=459.976 | | E(IMPR)=126.838 E(VDW )=17.035 E(CDIH)=28.973 E(NOE )=19.400 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1707.870 E(kin)=823.370 temperature=1026.861 | | Etotal =884.500 grad(E)=100.040 E(BOND)=298.424 E(ANGL)=391.262 | | E(IMPR)=132.810 E(VDW )=18.432 E(CDIH)=31.215 E(NOE )=12.358 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1732.772 E(kin)=792.112 temperature=987.879 | | Etotal =940.660 grad(E)=104.890 E(BOND)=329.723 E(ANGL)=426.653 | | E(IMPR)=109.427 E(VDW )=19.300 E(CDIH)=30.403 E(NOE )=25.153 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1711.209 E(kin)=824.060 temperature=1027.722 | | Etotal =887.149 grad(E)=99.839 E(BOND)=301.545 E(ANGL)=408.800 | | E(IMPR)=108.201 E(VDW )=19.501 E(CDIH)=32.282 E(NOE )=16.820 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1724.046 E(kin)=769.109 temperature=959.190 | | Etotal =954.937 grad(E)=103.956 E(BOND)=311.925 E(ANGL)=442.272 | | E(IMPR)=137.305 E(VDW )=20.675 E(CDIH)=30.263 E(NOE )=12.496 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1692.343 E(kin)=845.677 temperature=1054.682 | | Etotal =846.665 grad(E)=95.814 E(BOND)=278.483 E(ANGL)=377.025 | | E(IMPR)=128.246 E(VDW )=20.250 E(CDIH)=26.637 E(NOE )=16.024 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1711.837 E(kin)=806.839 temperature=1006.245 | | Etotal =904.998 grad(E)=100.803 E(BOND)=341.683 E(ANGL)=396.626 | | E(IMPR)=113.151 E(VDW )=19.204 E(CDIH)=25.452 E(NOE )=8.883 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1707.847 E(kin)=750.553 temperature=936.048 | | Etotal =957.294 grad(E)=103.059 E(BOND)=325.588 E(ANGL)=449.313 | | E(IMPR)=132.296 E(VDW )=18.849 E(CDIH)=17.490 E(NOE )=13.758 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1717.773 E(kin)=821.684 temperature=1024.759 | | Etotal =896.089 grad(E)=99.722 E(BOND)=320.497 E(ANGL)=396.166 | | E(IMPR)=126.011 E(VDW )=16.208 E(CDIH)=26.032 E(NOE )=11.175 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1713.614 E(kin)=791.218 temperature=986.764 | | Etotal =922.396 grad(E)=101.427 E(BOND)=316.754 E(ANGL)=409.639 | | E(IMPR)=129.711 E(VDW )=17.017 E(CDIH)=28.578 E(NOE )=20.695 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1702.789 E(kin)=778.816 temperature=971.296 | | Etotal =923.973 grad(E)=103.457 E(BOND)=282.560 E(ANGL)=440.109 | | E(IMPR)=132.703 E(VDW )=16.910 E(CDIH)=26.296 E(NOE )=25.396 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1706.842 E(kin)=816.818 temperature=1018.691 | | Etotal =890.024 grad(E)=104.478 E(BOND)=335.158 E(ANGL)=376.814 | | E(IMPR)=110.677 E(VDW )=16.523 E(CDIH)=27.865 E(NOE )=22.986 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1714.220 E(kin)=816.554 temperature=1018.362 | | Etotal =897.666 grad(E)=99.754 E(BOND)=309.187 E(ANGL)=380.917 | | E(IMPR)=142.021 E(VDW )=16.507 E(CDIH)=28.594 E(NOE )=20.440 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1735.157 E(kin)=762.577 temperature=951.044 | | Etotal =972.580 grad(E)=104.766 E(BOND)=325.303 E(ANGL)=431.711 | | E(IMPR)=140.700 E(VDW )=15.994 E(CDIH)=32.872 E(NOE )=26.001 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1695.169 E(kin)=826.512 temperature=1030.779 | | Etotal =868.657 grad(E)=92.846 E(BOND)=307.794 E(ANGL)=388.805 | | E(IMPR)=86.552 E(VDW )=17.622 E(CDIH)=29.538 E(NOE )=38.345 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1704.887 E(kin)=769.004 temperature=959.060 | | Etotal =935.883 grad(E)=100.290 E(BOND)=348.985 E(ANGL)=400.855 | | E(IMPR)=109.223 E(VDW )=18.049 E(CDIH)=29.295 E(NOE )=29.475 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1709.540 E(kin)=841.897 temperature=1049.968 | | Etotal =867.643 grad(E)=101.670 E(BOND)=301.306 E(ANGL)=414.036 | | E(IMPR)=94.469 E(VDW )=17.736 E(CDIH)=30.253 E(NOE )=9.844 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1719.020 E(kin)=773.547 temperature=964.725 | | Etotal =945.474 grad(E)=102.326 E(BOND)=319.136 E(ANGL)=458.967 | | E(IMPR)=93.576 E(VDW )=17.339 E(CDIH)=34.825 E(NOE )=21.632 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1729.186 E(kin)=823.253 temperature=1026.715 | | Etotal =905.933 grad(E)=101.400 E(BOND)=308.536 E(ANGL)=419.090 | | E(IMPR)=103.878 E(VDW )=17.082 E(CDIH)=29.648 E(NOE )=27.700 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1672.121 E(kin)=840.005 temperature=1047.607 | | Etotal =832.116 grad(E)=96.017 E(BOND)=264.952 E(ANGL)=380.070 | | E(IMPR)=129.629 E(VDW )=16.414 E(CDIH)=26.464 E(NOE )=14.588 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1708.478 E(kin)=792.603 temperature=988.491 | | Etotal =915.875 grad(E)=100.267 E(BOND)=310.378 E(ANGL)=419.963 | | E(IMPR)=120.760 E(VDW )=16.669 E(CDIH)=26.106 E(NOE )=21.998 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1699.516 E(kin)=785.372 temperature=979.473 | | Etotal =914.143 grad(E)=100.488 E(BOND)=325.397 E(ANGL)=426.296 | | E(IMPR)=105.615 E(VDW )=16.884 E(CDIH)=21.736 E(NOE )=18.215 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1704.375 E(kin)=810.176 temperature=1010.406 | | Etotal =894.199 grad(E)=103.596 E(BOND)=330.016 E(ANGL)=392.538 | | E(IMPR)=120.128 E(VDW )=15.443 E(CDIH)=23.634 E(NOE )=12.440 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1693.115 E(kin)=802.486 temperature=1000.817 | | Etotal =890.629 grad(E)=99.832 E(BOND)=297.910 E(ANGL)=403.242 | | E(IMPR)=120.351 E(VDW )=15.762 E(CDIH)=36.332 E(NOE )=17.032 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1693.514 E(kin)=751.449 temperature=937.166 | | Etotal =942.065 grad(E)=102.296 E(BOND)=363.902 E(ANGL)=411.338 | | E(IMPR)=103.473 E(VDW )=14.593 E(CDIH)=25.797 E(NOE )=22.962 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1701.263 E(kin)=809.767 temperature=1009.897 | | Etotal =891.496 grad(E)=101.386 E(BOND)=336.053 E(ANGL)=392.897 | | E(IMPR)=100.509 E(VDW )=12.962 E(CDIH)=21.858 E(NOE )=27.216 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1695.498 E(kin)=852.490 temperature=1063.178 | | Etotal =843.008 grad(E)=99.140 E(BOND)=294.897 E(ANGL)=385.398 | | E(IMPR)=106.952 E(VDW )=12.668 E(CDIH)=30.740 E(NOE )=12.354 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1726.495 E(kin)=824.891 temperature=1028.759 | | Etotal =901.604 grad(E)=102.062 E(BOND)=273.926 E(ANGL)=442.145 | | E(IMPR)=117.259 E(VDW )=14.022 E(CDIH)=34.674 E(NOE )=19.578 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1710.552 E(kin)=771.596 temperature=962.292 | | Etotal =938.957 grad(E)=104.519 E(BOND)=345.247 E(ANGL)=394.144 | | E(IMPR)=127.028 E(VDW )=14.595 E(CDIH)=35.600 E(NOE )=22.343 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2925.055 E(kin)=836.836 temperature=1043.656 | | Etotal =2088.218 grad(E)=113.119 E(BOND)=261.227 E(ANGL)=414.746 | | E(IMPR)=106.187 E(VDW )=9.292 E(CDIH)=1276.598 E(NOE )=20.168 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1501.076 E(kin)=762.592 temperature=951.062 | | Etotal =738.484 grad(E)=80.372 E(BOND)=180.380 E(ANGL)=344.502 | | E(IMPR)=65.817 E(VDW )=13.145 E(CDIH)=29.434 E(NOE )=105.206 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00112 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1505.626 E(kin)=762.592 temperature=951.062 | | Etotal =743.035 grad(E)=80.372 E(BOND)=180.380 E(ANGL)=344.502 | | E(IMPR)=65.817 E(VDW )=17.696 E(CDIH)=29.434 E(NOE )=105.206 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1470.701 E(kin)=690.105 temperature=860.661 | | Etotal =780.597 grad(E)=77.566 E(BOND)=199.126 E(ANGL)=347.947 | | E(IMPR)=92.947 E(VDW )=24.066 E(CDIH)=27.201 E(NOE )=89.309 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956290 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1479.136 E(kin)=690.105 temperature=860.661 | | Etotal =789.031 grad(E)=77.569 E(BOND)=199.126 E(ANGL)=347.947 | | E(IMPR)=92.947 E(VDW )=32.500 E(CDIH)=27.201 E(NOE )=89.309 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1408.547 E(kin)=675.397 temperature=842.317 | | Etotal =733.151 grad(E)=77.070 E(BOND)=207.416 E(ANGL)=348.176 | | E(IMPR)=61.676 E(VDW )=20.571 E(CDIH)=15.919 E(NOE )=79.393 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990962 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1415.337 E(kin)=675.397 temperature=842.317 | | Etotal =739.941 grad(E)=77.072 E(BOND)=207.416 E(ANGL)=348.176 | | E(IMPR)=61.676 E(VDW )=27.361 E(CDIH)=15.919 E(NOE )=79.393 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1375.091 E(kin)=646.987 temperature=806.887 | | Etotal =728.104 grad(E)=80.109 E(BOND)=201.084 E(ANGL)=317.314 | | E(IMPR)=81.966 E(VDW )=35.800 E(CDIH)=28.560 E(NOE )=63.380 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00861 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1387.723 E(kin)=646.987 temperature=806.887 | | Etotal =740.735 grad(E)=80.113 E(BOND)=201.084 E(ANGL)=317.314 | | E(IMPR)=81.966 E(VDW )=48.432 E(CDIH)=28.560 E(NOE )=63.380 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1311.689 E(kin)=564.865 temperature=704.468 | | Etotal =746.824 grad(E)=78.825 E(BOND)=206.251 E(ANGL)=351.265 | | E(IMPR)=84.562 E(VDW )=35.161 E(CDIH)=40.232 E(NOE )=29.353 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.939291 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1323.580 E(kin)=564.865 temperature=704.468 | | Etotal =758.716 grad(E)=78.826 E(BOND)=206.251 E(ANGL)=351.265 | | E(IMPR)=84.562 E(VDW )=47.053 E(CDIH)=40.232 E(NOE )=29.353 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1252.509 E(kin)=582.224 temperature=726.118 | | Etotal =670.285 grad(E)=80.452 E(BOND)=168.533 E(ANGL)=279.925 | | E(IMPR)=87.196 E(VDW )=27.152 E(CDIH)=35.276 E(NOE )=72.203 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03731 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1260.554 E(kin)=582.224 temperature=726.118 | | Etotal =678.330 grad(E)=80.456 E(BOND)=168.533 E(ANGL)=279.925 | | E(IMPR)=87.196 E(VDW )=35.198 E(CDIH)=35.276 E(NOE )=72.203 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1136.297 E(kin)=528.747 temperature=659.424 | | Etotal =607.550 grad(E)=77.459 E(BOND)=197.449 E(ANGL)=231.688 | | E(IMPR)=66.425 E(VDW )=35.521 E(CDIH)=33.273 E(NOE )=43.194 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01450 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1147.097 E(kin)=528.747 temperature=659.424 | | Etotal =618.350 grad(E)=77.471 E(BOND)=197.449 E(ANGL)=231.688 | | E(IMPR)=66.425 E(VDW )=46.321 E(CDIH)=33.273 E(NOE )=43.194 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1097.680 E(kin)=516.142 temperature=643.704 | | Etotal =581.538 grad(E)=71.656 E(BOND)=144.965 E(ANGL)=234.318 | | E(IMPR)=60.926 E(VDW )=39.646 E(CDIH)=31.740 E(NOE )=69.943 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07284 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1109.612 E(kin)=516.142 temperature=643.704 | | Etotal =593.470 grad(E)=71.671 E(BOND)=144.965 E(ANGL)=234.318 | | E(IMPR)=60.926 E(VDW )=51.577 E(CDIH)=31.740 E(NOE )=69.943 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1005.552 E(kin)=429.522 temperature=535.676 | | Etotal =576.030 grad(E)=72.619 E(BOND)=172.051 E(ANGL)=225.587 | | E(IMPR)=66.041 E(VDW )=32.137 E(CDIH)=27.867 E(NOE )=52.347 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973956 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1014.036 E(kin)=429.522 temperature=535.676 | | Etotal =584.514 grad(E)=72.606 E(BOND)=172.051 E(ANGL)=225.587 | | E(IMPR)=66.041 E(VDW )=40.621 E(CDIH)=27.867 E(NOE )=52.347 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=920.641 E(kin)=400.332 temperature=499.272 | | Etotal =520.309 grad(E)=66.010 E(BOND)=134.332 E(ANGL)=211.986 | | E(IMPR)=61.887 E(VDW )=44.616 E(CDIH)=17.482 E(NOE )=50.007 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998543 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=932.616 E(kin)=400.332 temperature=499.272 | | Etotal =532.284 grad(E)=66.014 E(BOND)=134.332 E(ANGL)=211.986 | | E(IMPR)=61.887 E(VDW )=56.590 E(CDIH)=17.482 E(NOE )=50.007 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=821.808 E(kin)=371.392 temperature=463.180 | | Etotal =450.416 grad(E)=60.812 E(BOND)=129.043 E(ANGL)=165.828 | | E(IMPR)=51.352 E(VDW )=26.961 E(CDIH)=21.426 E(NOE )=55.806 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02929 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=826.620 E(kin)=371.392 temperature=463.180 | | Etotal =455.228 grad(E)=60.831 E(BOND)=129.043 E(ANGL)=165.828 | | E(IMPR)=51.352 E(VDW )=31.773 E(CDIH)=21.426 E(NOE )=55.806 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=752.713 E(kin)=312.600 temperature=389.857 | | Etotal =440.113 grad(E)=63.591 E(BOND)=107.887 E(ANGL)=175.526 | | E(IMPR)=50.905 E(VDW )=38.039 E(CDIH)=7.074 E(NOE )=60.682 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974643 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=760.440 E(kin)=312.600 temperature=389.857 | | Etotal =447.841 grad(E)=63.600 E(BOND)=107.887 E(ANGL)=175.526 | | E(IMPR)=50.905 E(VDW )=45.767 E(CDIH)=7.074 E(NOE )=60.682 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=652.222 E(kin)=283.858 temperature=354.012 | | Etotal =368.364 grad(E)=57.782 E(BOND)=104.196 E(ANGL)=138.361 | | E(IMPR)=37.944 E(VDW )=18.212 E(CDIH)=22.345 E(NOE )=47.306 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01146 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=653.891 E(kin)=283.858 temperature=354.012 | | Etotal =370.033 grad(E)=57.798 E(BOND)=104.196 E(ANGL)=138.361 | | E(IMPR)=37.944 E(VDW )=19.881 E(CDIH)=22.345 E(NOE )=47.306 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=587.518 E(kin)=239.022 temperature=298.095 | | Etotal =348.496 grad(E)=56.222 E(BOND)=77.828 E(ANGL)=137.526 | | E(IMPR)=39.784 E(VDW )=20.348 E(CDIH)=10.756 E(NOE )=62.255 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993649 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=588.601 E(kin)=239.022 temperature=298.095 | | Etotal =349.579 grad(E)=56.232 E(BOND)=77.828 E(ANGL)=137.526 | | E(IMPR)=39.784 E(VDW )=21.430 E(CDIH)=10.756 E(NOE )=62.255 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=513.473 E(kin)=201.360 temperature=251.125 | | Etotal =312.113 grad(E)=51.750 E(BOND)=80.356 E(ANGL)=110.807 | | E(IMPR)=30.717 E(VDW )=14.927 E(CDIH)=14.186 E(NOE )=61.120 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00450 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=512.692 E(kin)=201.360 temperature=251.125 | | Etotal =311.332 grad(E)=51.748 E(BOND)=80.356 E(ANGL)=110.807 | | E(IMPR)=30.717 E(VDW )=14.146 E(CDIH)=14.186 E(NOE )=61.120 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=429.727 E(kin)=161.059 temperature=200.864 | | Etotal =268.668 grad(E)=46.471 E(BOND)=62.256 E(ANGL)=89.447 | | E(IMPR)=24.255 E(VDW )=15.206 E(CDIH)=12.618 E(NOE )=64.884 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00432 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=428.689 E(kin)=161.059 temperature=200.864 | | Etotal =267.630 grad(E)=46.446 E(BOND)=62.256 E(ANGL)=89.447 | | E(IMPR)=24.255 E(VDW )=14.168 E(CDIH)=12.618 E(NOE )=64.884 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.008 E(kin)=120.878 temperature=150.753 | | Etotal =222.129 grad(E)=40.214 E(BOND)=49.086 E(ANGL)=80.208 | | E(IMPR)=17.242 E(VDW )=7.223 E(CDIH)=8.786 E(NOE )=59.584 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00502 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=341.933 E(kin)=120.878 temperature=150.753 | | Etotal =221.055 grad(E)=40.206 E(BOND)=49.086 E(ANGL)=80.208 | | E(IMPR)=17.242 E(VDW )=6.149 E(CDIH)=8.786 E(NOE )=59.584 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=259.850 E(kin)=82.446 temperature=102.822 | | Etotal =177.404 grad(E)=33.666 E(BOND)=32.839 E(ANGL)=60.586 | | E(IMPR)=10.901 E(VDW )=4.991 E(CDIH)=12.430 E(NOE )=55.657 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02822 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =129.062 grad(E)=3.577 E(BOND)=4.885 E(ANGL)=24.515 | | E(IMPR)=3.716 E(VDW )=29.252 E(CDIH)=11.430 E(NOE )=55.264 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =123.292 grad(E)=1.814 E(BOND)=4.768 E(ANGL)=24.217 | | E(IMPR)=3.523 E(VDW )=23.763 E(CDIH)=12.190 E(NOE )=54.831 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =121.107 grad(E)=1.524 E(BOND)=4.742 E(ANGL)=23.400 | | E(IMPR)=3.382 E(VDW )=22.775 E(CDIH)=11.150 E(NOE )=55.658 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =119.483 grad(E)=1.981 E(BOND)=4.320 E(ANGL)=22.710 | | E(IMPR)=3.086 E(VDW )=22.171 E(CDIH)=11.694 E(NOE )=55.502 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.374 grad(E)=1.070 E(BOND)=3.911 E(ANGL)=22.068 | | E(IMPR)=3.226 E(VDW )=21.528 E(CDIH)=12.462 E(NOE )=55.178 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =117.505 grad(E)=1.115 E(BOND)=4.017 E(ANGL)=21.955 | | E(IMPR)=3.018 E(VDW )=20.564 E(CDIH)=12.366 E(NOE )=55.585 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =116.648 grad(E)=1.163 E(BOND)=3.790 E(ANGL)=21.581 | | E(IMPR)=3.116 E(VDW )=19.829 E(CDIH)=12.415 E(NOE )=55.917 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =115.955 grad(E)=0.735 E(BOND)=3.804 E(ANGL)=21.292 | | E(IMPR)=3.109 E(VDW )=19.316 E(CDIH)=13.132 E(NOE )=55.300 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =115.318 grad(E)=1.013 E(BOND)=3.978 E(ANGL)=20.774 | | E(IMPR)=2.851 E(VDW )=19.162 E(CDIH)=13.122 E(NOE )=55.431 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =114.600 grad(E)=1.086 E(BOND)=4.010 E(ANGL)=20.404 | | E(IMPR)=2.842 E(VDW )=18.884 E(CDIH)=12.910 E(NOE )=55.550 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =114.044 grad(E)=0.826 E(BOND)=3.916 E(ANGL)=20.421 | | E(IMPR)=2.884 E(VDW )=18.328 E(CDIH)=12.964 E(NOE )=55.531 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =113.485 grad(E)=0.756 E(BOND)=3.860 E(ANGL)=20.347 | | E(IMPR)=2.923 E(VDW )=18.015 E(CDIH)=12.715 E(NOE )=55.625 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =112.938 grad(E)=0.808 E(BOND)=3.723 E(ANGL)=20.156 | | E(IMPR)=2.947 E(VDW )=17.641 E(CDIH)=12.513 E(NOE )=55.958 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =112.322 grad(E)=0.757 E(BOND)=3.763 E(ANGL)=20.148 | | E(IMPR)=3.012 E(VDW )=16.996 E(CDIH)=12.657 E(NOE )=55.746 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =112.001 grad(E)=0.597 E(BOND)=3.836 E(ANGL)=20.142 | | E(IMPR)=2.993 E(VDW )=16.816 E(CDIH)=12.484 E(NOE )=55.729 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =111.745 grad(E)=0.540 E(BOND)=3.741 E(ANGL)=20.207 | | E(IMPR)=2.952 E(VDW )=16.831 E(CDIH)=12.307 E(NOE )=55.706 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =111.528 grad(E)=0.596 E(BOND)=3.702 E(ANGL)=20.336 | | E(IMPR)=2.949 E(VDW )=16.713 E(CDIH)=12.330 E(NOE )=55.498 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =111.264 grad(E)=0.441 E(BOND)=3.687 E(ANGL)=20.122 | | E(IMPR)=3.051 E(VDW )=16.550 E(CDIH)=12.292 E(NOE )=55.562 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =111.075 grad(E)=0.472 E(BOND)=3.672 E(ANGL)=19.935 | | E(IMPR)=3.004 E(VDW )=16.443 E(CDIH)=12.404 E(NOE )=55.617 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =110.868 grad(E)=0.503 E(BOND)=3.676 E(ANGL)=19.739 | | E(IMPR)=3.058 E(VDW )=16.582 E(CDIH)=12.542 E(NOE )=55.272 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =110.703 grad(E)=0.465 E(BOND)=3.719 E(ANGL)=19.603 | | E(IMPR)=3.006 E(VDW )=16.282 E(CDIH)=12.813 E(NOE )=55.280 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =110.497 grad(E)=0.548 E(BOND)=3.634 E(ANGL)=19.669 | | E(IMPR)=2.967 E(VDW )=15.924 E(CDIH)=12.721 E(NOE )=55.583 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =110.376 grad(E)=0.294 E(BOND)=3.638 E(ANGL)=19.664 | | E(IMPR)=2.907 E(VDW )=16.008 E(CDIH)=12.843 E(NOE )=55.315 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =110.286 grad(E)=0.332 E(BOND)=3.660 E(ANGL)=19.438 | | E(IMPR)=2.944 E(VDW )=16.083 E(CDIH)=13.040 E(NOE )=55.121 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =110.140 grad(E)=0.497 E(BOND)=3.664 E(ANGL)=19.278 | | E(IMPR)=2.921 E(VDW )=16.114 E(CDIH)=13.058 E(NOE )=55.106 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =109.901 grad(E)=0.484 E(BOND)=3.746 E(ANGL)=19.442 | | E(IMPR)=2.940 E(VDW )=16.070 E(CDIH)=12.961 E(NOE )=54.742 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =109.639 grad(E)=0.447 E(BOND)=3.708 E(ANGL)=19.812 | | E(IMPR)=3.004 E(VDW )=15.502 E(CDIH)=12.904 E(NOE )=54.709 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =109.512 grad(E)=0.271 E(BOND)=3.679 E(ANGL)=20.095 | | E(IMPR)=2.977 E(VDW )=15.215 E(CDIH)=12.854 E(NOE )=54.692 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0001 ----------------------- | Etotal =109.408 grad(E)=0.332 E(BOND)=3.692 E(ANGL)=20.177 | | E(IMPR)=2.955 E(VDW )=15.148 E(CDIH)=12.634 E(NOE )=54.802 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =109.288 grad(E)=0.503 E(BOND)=3.753 E(ANGL)=20.223 | | E(IMPR)=2.962 E(VDW )=14.927 E(CDIH)=12.387 E(NOE )=55.036 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =109.179 grad(E)=0.340 E(BOND)=3.759 E(ANGL)=20.058 | | E(IMPR)=3.008 E(VDW )=14.942 E(CDIH)=12.262 E(NOE )=55.151 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =109.084 grad(E)=0.304 E(BOND)=3.713 E(ANGL)=20.029 | | E(IMPR)=2.975 E(VDW )=15.023 E(CDIH)=12.123 E(NOE )=55.221 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =108.986 grad(E)=0.403 E(BOND)=3.608 E(ANGL)=19.907 | | E(IMPR)=2.987 E(VDW )=15.041 E(CDIH)=11.899 E(NOE )=55.543 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =108.860 grad(E)=0.313 E(BOND)=3.521 E(ANGL)=19.752 | | E(IMPR)=2.957 E(VDW )=15.017 E(CDIH)=11.948 E(NOE )=55.665 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =108.750 grad(E)=0.345 E(BOND)=3.548 E(ANGL)=19.495 | | E(IMPR)=2.981 E(VDW )=14.879 E(CDIH)=12.240 E(NOE )=55.608 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =108.642 grad(E)=0.358 E(BOND)=3.589 E(ANGL)=19.370 | | E(IMPR)=2.895 E(VDW )=14.691 E(CDIH)=12.449 E(NOE )=55.648 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =108.568 grad(E)=0.294 E(BOND)=3.637 E(ANGL)=19.380 | | E(IMPR)=2.869 E(VDW )=14.628 E(CDIH)=12.534 E(NOE )=55.520 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =108.488 grad(E)=0.263 E(BOND)=3.645 E(ANGL)=19.555 | | E(IMPR)=2.831 E(VDW )=14.349 E(CDIH)=12.679 E(NOE )=55.428 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =108.404 grad(E)=0.292 E(BOND)=3.598 E(ANGL)=19.700 | | E(IMPR)=2.833 E(VDW )=14.276 E(CDIH)=12.731 E(NOE )=55.265 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =108.318 grad(E)=0.312 E(BOND)=3.601 E(ANGL)=19.622 | | E(IMPR)=2.826 E(VDW )=14.475 E(CDIH)=12.764 E(NOE )=55.030 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.055 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.055 E(NOE)= 40.275 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.815294E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -52.915 Energy= 0.016 C= 1.000 Equil= -70.065 Delta= -7.150 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -10.877 Energy= 0.036 C= 1.000 Equil= -31.762 Delta= -10.885 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.955 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.95452 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.363871E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.510 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.509645 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.360 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.360217 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_96.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_96.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 97.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 0.160739954E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.09772 -0.01425 -0.06324 ang. mom. [amu A/ps] : 1829.84906 17110.74563 7476.80513 kin. ener. [Kcal/mol] : 0.44208 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1576.511 E(kin)=796.982 temperature=993.952 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1985.979 E(kin)=780.015 temperature=972.792 | | Etotal =1205.964 grad(E)=59.911 E(BOND)=239.824 E(ANGL)=393.569 | | E(IMPR)=82.983 E(VDW )=11.652 E(CDIH)=142.595 E(NOE )=335.341 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1922.483 E(kin)=816.846 temperature=1018.725 | | Etotal =1105.637 grad(E)=57.044 E(BOND)=190.622 E(ANGL)=438.432 | | E(IMPR)=60.070 E(VDW )=14.139 E(CDIH)=111.323 E(NOE )=291.050 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1764.378 E(kin)=825.045 temperature=1028.950 | | Etotal =939.333 grad(E)=54.665 E(BOND)=199.610 E(ANGL)=330.234 | | E(IMPR)=86.609 E(VDW )=16.126 E(CDIH)=97.087 E(NOE )=209.667 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1747.926 E(kin)=764.565 temperature=953.523 | | Etotal =983.361 grad(E)=55.733 E(BOND)=191.652 E(ANGL)=373.214 | | E(IMPR)=87.134 E(VDW )=21.079 E(CDIH)=96.590 E(NOE )=213.691 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1764.788 E(kin)=783.796 temperature=977.507 | | Etotal =980.993 grad(E)=56.846 E(BOND)=225.015 E(ANGL)=354.418 | | E(IMPR)=107.231 E(VDW )=20.418 E(CDIH)=91.360 E(NOE )=182.550 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1737.843 E(kin)=812.942 temperature=1013.857 | | Etotal =924.901 grad(E)=55.892 E(BOND)=207.906 E(ANGL)=383.658 | | E(IMPR)=63.074 E(VDW )=20.282 E(CDIH)=80.264 E(NOE )=169.716 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1685.695 E(kin)=810.103 temperature=1010.316 | | Etotal =875.592 grad(E)=52.977 E(BOND)=187.628 E(ANGL)=320.138 | | E(IMPR)=79.459 E(VDW )=21.074 E(CDIH)=97.599 E(NOE )=169.694 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1689.097 E(kin)=805.912 temperature=1005.089 | | Etotal =883.185 grad(E)=54.190 E(BOND)=184.220 E(ANGL)=375.657 | | E(IMPR)=68.917 E(VDW )=18.410 E(CDIH)=85.460 E(NOE )=150.521 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1685.757 E(kin)=772.063 temperature=962.875 | | Etotal =913.694 grad(E)=54.543 E(BOND)=205.746 E(ANGL)=370.842 | | E(IMPR)=77.561 E(VDW )=18.665 E(CDIH)=82.833 E(NOE )=158.047 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1750.479 E(kin)=805.464 temperature=1004.531 | | Etotal =945.015 grad(E)=54.628 E(BOND)=172.078 E(ANGL)=400.634 | | E(IMPR)=104.776 E(VDW )=17.376 E(CDIH)=95.878 E(NOE )=154.274 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1766.522 E(kin)=812.223 temperature=1012.960 | | Etotal =954.299 grad(E)=56.170 E(BOND)=197.971 E(ANGL)=392.648 | | E(IMPR)=97.889 E(VDW )=16.270 E(CDIH)=97.474 E(NOE )=152.048 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1705.095 E(kin)=794.920 temperature=991.380 | | Etotal =910.175 grad(E)=56.086 E(BOND)=200.356 E(ANGL)=360.990 | | E(IMPR)=104.803 E(VDW )=14.775 E(CDIH)=93.372 E(NOE )=135.879 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1678.681 E(kin)=834.332 temperature=1040.533 | | Etotal =844.349 grad(E)=52.690 E(BOND)=182.422 E(ANGL)=332.310 | | E(IMPR)=77.930 E(VDW )=14.139 E(CDIH)=95.303 E(NOE )=142.246 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1628.152 E(kin)=798.169 temperature=995.432 | | Etotal =829.983 grad(E)=52.888 E(BOND)=176.600 E(ANGL)=351.290 | | E(IMPR)=109.806 E(VDW )=16.394 E(CDIH)=56.286 E(NOE )=119.607 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1628.649 E(kin)=783.361 temperature=976.965 | | Etotal =845.288 grad(E)=53.494 E(BOND)=188.184 E(ANGL)=388.533 | | E(IMPR)=78.213 E(VDW )=16.725 E(CDIH)=66.444 E(NOE )=107.190 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1639.404 E(kin)=786.561 temperature=980.956 | | Etotal =852.843 grad(E)=55.564 E(BOND)=222.663 E(ANGL)=366.425 | | E(IMPR)=97.423 E(VDW )=16.478 E(CDIH)=58.465 E(NOE )=91.389 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1547.530 E(kin)=836.041 temperature=1042.664 | | Etotal =711.489 grad(E)=49.396 E(BOND)=161.581 E(ANGL)=312.076 | | E(IMPR)=88.768 E(VDW )=14.043 E(CDIH)=74.070 E(NOE )=60.951 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1588.423 E(kin)=791.379 temperature=986.964 | | Etotal =797.044 grad(E)=53.017 E(BOND)=158.407 E(ANGL)=392.306 | | E(IMPR)=110.266 E(VDW )=15.969 E(CDIH)=88.047 E(NOE )=32.050 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1546.519 E(kin)=779.415 temperature=972.044 | | Etotal =767.104 grad(E)=51.011 E(BOND)=170.473 E(ANGL)=336.887 | | E(IMPR)=109.050 E(VDW )=16.790 E(CDIH)=88.775 E(NOE )=45.129 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1585.413 E(kin)=804.257 temperature=1003.025 | | Etotal =781.155 grad(E)=51.667 E(BOND)=161.905 E(ANGL)=363.578 | | E(IMPR)=72.479 E(VDW )=17.649 E(CDIH)=101.827 E(NOE )=63.717 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1540.162 E(kin)=810.904 temperature=1011.315 | | Etotal =729.258 grad(E)=50.968 E(BOND)=184.020 E(ANGL)=355.048 | | E(IMPR)=79.668 E(VDW )=18.176 E(CDIH)=71.843 E(NOE )=20.503 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1501.358 E(kin)=829.316 temperature=1034.277 | | Etotal =672.041 grad(E)=47.742 E(BOND)=163.355 E(ANGL)=339.535 | | E(IMPR)=76.076 E(VDW )=17.600 E(CDIH)=60.764 E(NOE )=14.713 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1532.551 E(kin)=759.807 temperature=947.589 | | Etotal =772.744 grad(E)=51.417 E(BOND)=168.730 E(ANGL)=410.256 | | E(IMPR)=75.271 E(VDW )=20.662 E(CDIH)=70.800 E(NOE )=27.026 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1500.423 E(kin)=820.701 temperature=1023.533 | | Etotal =679.721 grad(E)=48.090 E(BOND)=162.008 E(ANGL)=338.316 | | E(IMPR)=79.171 E(VDW )=21.994 E(CDIH)=48.191 E(NOE )=30.040 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1533.823 E(kin)=764.505 temperature=953.449 | | Etotal =769.317 grad(E)=51.779 E(BOND)=185.119 E(ANGL)=380.173 | | E(IMPR)=85.212 E(VDW )=22.248 E(CDIH)=53.079 E(NOE )=43.487 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1509.706 E(kin)=795.423 temperature=992.008 | | Etotal =714.283 grad(E)=48.879 E(BOND)=193.169 E(ANGL)=301.665 | | E(IMPR)=106.328 E(VDW )=28.229 E(CDIH)=36.714 E(NOE )=48.178 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1548.534 E(kin)=790.096 temperature=985.364 | | Etotal =758.438 grad(E)=52.246 E(BOND)=189.031 E(ANGL)=359.039 | | E(IMPR)=81.452 E(VDW )=28.570 E(CDIH)=44.668 E(NOE )=55.678 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1549.536 E(kin)=768.411 temperature=958.320 | | Etotal =781.126 grad(E)=51.482 E(BOND)=197.649 E(ANGL)=367.937 | | E(IMPR)=105.556 E(VDW )=27.074 E(CDIH)=52.312 E(NOE )=30.598 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1556.726 E(kin)=799.010 temperature=996.481 | | Etotal =757.716 grad(E)=55.104 E(BOND)=201.583 E(ANGL)=371.288 | | E(IMPR)=74.022 E(VDW )=24.910 E(CDIH)=46.579 E(NOE )=39.333 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1536.778 E(kin)=822.242 temperature=1025.454 | | Etotal =714.537 grad(E)=52.915 E(BOND)=217.957 E(ANGL)=301.028 | | E(IMPR)=99.748 E(VDW )=23.079 E(CDIH)=48.397 E(NOE )=24.327 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1541.750 E(kin)=824.303 temperature=1028.025 | | Etotal =717.447 grad(E)=49.222 E(BOND)=171.585 E(ANGL)=343.401 | | E(IMPR)=88.592 E(VDW )=23.875 E(CDIH)=52.691 E(NOE )=37.304 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1538.187 E(kin)=791.701 temperature=987.366 | | Etotal =746.486 grad(E)=51.796 E(BOND)=200.666 E(ANGL)=366.224 | | E(IMPR)=70.582 E(VDW )=25.131 E(CDIH)=45.804 E(NOE )=38.078 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1541.463 E(kin)=782.374 temperature=975.733 | | Etotal =759.089 grad(E)=54.469 E(BOND)=213.225 E(ANGL)=353.382 | | E(IMPR)=77.617 E(VDW )=24.942 E(CDIH)=46.252 E(NOE )=43.672 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1515.719 E(kin)=791.021 temperature=986.517 | | Etotal =724.698 grad(E)=54.268 E(BOND)=201.498 E(ANGL)=310.114 | | E(IMPR)=101.234 E(VDW )=31.466 E(CDIH)=44.850 E(NOE )=35.537 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1543.651 E(kin)=805.261 temperature=1004.277 | | Etotal =738.390 grad(E)=53.967 E(BOND)=167.496 E(ANGL)=372.531 | | E(IMPR)=88.366 E(VDW )=34.297 E(CDIH)=44.001 E(NOE )=31.699 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1544.005 E(kin)=803.645 temperature=1002.262 | | Etotal =740.360 grad(E)=53.773 E(BOND)=207.230 E(ANGL)=329.825 | | E(IMPR)=85.643 E(VDW )=34.892 E(CDIH)=41.415 E(NOE )=41.356 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1584.418 E(kin)=831.151 temperature=1036.565 | | Etotal =753.268 grad(E)=54.431 E(BOND)=187.241 E(ANGL)=364.964 | | E(IMPR)=74.192 E(VDW )=34.928 E(CDIH)=51.229 E(NOE )=40.713 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1599.300 E(kin)=822.088 temperature=1025.263 | | Etotal =777.212 grad(E)=55.480 E(BOND)=185.058 E(ANGL)=390.134 | | E(IMPR)=88.370 E(VDW )=35.761 E(CDIH)=48.825 E(NOE )=29.063 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1582.810 E(kin)=809.494 temperature=1009.557 | | Etotal =773.316 grad(E)=56.538 E(BOND)=214.459 E(ANGL)=378.200 | | E(IMPR)=77.588 E(VDW )=35.391 E(CDIH)=46.204 E(NOE )=21.474 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1569.820 E(kin)=782.349 temperature=975.703 | | Etotal =787.471 grad(E)=55.233 E(BOND)=201.702 E(ANGL)=367.760 | | E(IMPR)=80.347 E(VDW )=36.226 E(CDIH)=53.399 E(NOE )=48.037 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1600.662 E(kin)=794.645 temperature=991.038 | | Etotal =806.016 grad(E)=56.253 E(BOND)=229.955 E(ANGL)=330.476 | | E(IMPR)=98.904 E(VDW )=36.663 E(CDIH)=56.784 E(NOE )=53.234 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1591.875 E(kin)=785.634 temperature=979.799 | | Etotal =806.241 grad(E)=57.859 E(BOND)=227.955 E(ANGL)=368.216 | | E(IMPR)=83.659 E(VDW )=40.680 E(CDIH)=53.559 E(NOE )=32.172 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1587.028 E(kin)=807.272 temperature=1006.785 | | Etotal =779.756 grad(E)=56.809 E(BOND)=209.767 E(ANGL)=366.705 | | E(IMPR)=63.460 E(VDW )=40.535 E(CDIH)=49.404 E(NOE )=49.886 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1607.874 E(kin)=811.324 temperature=1011.839 | | Etotal =796.550 grad(E)=56.042 E(BOND)=202.971 E(ANGL)=362.015 | | E(IMPR)=87.882 E(VDW )=42.835 E(CDIH)=54.150 E(NOE )=46.697 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1613.315 E(kin)=830.482 temperature=1035.731 | | Etotal =782.833 grad(E)=55.347 E(BOND)=209.048 E(ANGL)=347.654 | | E(IMPR)=95.113 E(VDW )=45.052 E(CDIH)=43.898 E(NOE )=42.067 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1589.908 E(kin)=772.400 temperature=963.295 | | Etotal =817.508 grad(E)=58.149 E(BOND)=232.160 E(ANGL)=384.535 | | E(IMPR)=82.540 E(VDW )=47.587 E(CDIH)=46.196 E(NOE )=24.490 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1571.861 E(kin)=835.315 temperature=1041.758 | | Etotal =736.547 grad(E)=53.449 E(BOND)=210.051 E(ANGL)=338.147 | | E(IMPR)=73.546 E(VDW )=48.152 E(CDIH)=43.643 E(NOE )=23.008 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1545.535 E(kin)=779.656 temperature=972.343 | | Etotal =765.879 grad(E)=55.829 E(BOND)=209.268 E(ANGL)=337.823 | | E(IMPR)=102.943 E(VDW )=48.677 E(CDIH)=34.658 E(NOE )=32.510 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1616.209 E(kin)=804.836 temperature=1003.747 | | Etotal =811.373 grad(E)=56.316 E(BOND)=237.147 E(ANGL)=383.456 | | E(IMPR)=59.617 E(VDW )=48.661 E(CDIH)=39.301 E(NOE )=43.191 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1623.151 E(kin)=808.538 temperature=1008.363 | | Etotal =814.614 grad(E)=55.584 E(BOND)=195.920 E(ANGL)=397.706 | | E(IMPR)=112.130 E(VDW )=48.520 E(CDIH)=32.878 E(NOE )=27.460 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1652.410 E(kin)=822.149 temperature=1025.339 | | Etotal =830.261 grad(E)=56.665 E(BOND)=191.966 E(ANGL)=426.755 | | E(IMPR)=88.705 E(VDW )=47.578 E(CDIH)=27.098 E(NOE )=48.158 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1665.411 E(kin)=805.863 temperature=1005.028 | | Etotal =859.547 grad(E)=56.944 E(BOND)=213.515 E(ANGL)=405.379 | | E(IMPR)=76.007 E(VDW )=43.803 E(CDIH)=35.011 E(NOE )=85.832 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1613.280 E(kin)=804.143 temperature=1002.883 | | Etotal =809.136 grad(E)=57.559 E(BOND)=212.226 E(ANGL)=384.468 | | E(IMPR)=60.361 E(VDW )=40.782 E(CDIH)=31.950 E(NOE )=79.349 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1603.189 E(kin)=805.466 temperature=1004.533 | | Etotal =797.723 grad(E)=54.630 E(BOND)=216.737 E(ANGL)=358.654 | | E(IMPR)=77.454 E(VDW )=34.995 E(CDIH)=45.130 E(NOE )=64.753 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1614.576 E(kin)=815.756 temperature=1017.366 | | Etotal =798.820 grad(E)=55.734 E(BOND)=215.052 E(ANGL)=364.035 | | E(IMPR)=84.424 E(VDW )=29.688 E(CDIH)=56.814 E(NOE )=48.807 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1631.792 E(kin)=827.227 temperature=1031.672 | | Etotal =804.565 grad(E)=55.892 E(BOND)=197.499 E(ANGL)=396.285 | | E(IMPR)=91.004 E(VDW )=26.490 E(CDIH)=67.667 E(NOE )=25.620 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1585.430 E(kin)=788.727 temperature=983.656 | | Etotal =796.703 grad(E)=54.554 E(BOND)=228.178 E(ANGL)=348.790 | | E(IMPR)=82.050 E(VDW )=27.380 E(CDIH)=71.544 E(NOE )=38.763 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1581.407 E(kin)=832.430 temperature=1038.161 | | Etotal =748.976 grad(E)=54.717 E(BOND)=211.948 E(ANGL)=355.581 | | E(IMPR)=66.322 E(VDW )=25.756 E(CDIH)=62.869 E(NOE )=26.499 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1582.825 E(kin)=773.315 temperature=964.435 | | Etotal =809.511 grad(E)=58.169 E(BOND)=205.432 E(ANGL)=409.801 | | E(IMPR)=80.892 E(VDW )=26.532 E(CDIH)=58.842 E(NOE )=28.011 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1608.445 E(kin)=847.600 temperature=1057.079 | | Etotal =760.845 grad(E)=56.994 E(BOND)=227.561 E(ANGL)=337.154 | | E(IMPR)=88.177 E(VDW )=25.256 E(CDIH)=51.161 E(NOE )=31.537 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1635.465 E(kin)=803.661 temperature=1002.281 | | Etotal =831.805 grad(E)=57.074 E(BOND)=217.649 E(ANGL)=398.348 | | E(IMPR)=75.673 E(VDW )=24.424 E(CDIH)=70.105 E(NOE )=45.606 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1624.983 E(kin)=803.617 temperature=1002.227 | | Etotal =821.366 grad(E)=59.129 E(BOND)=245.827 E(ANGL)=332.381 | | E(IMPR)=100.822 E(VDW )=24.766 E(CDIH)=86.448 E(NOE )=31.122 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1611.357 E(kin)=834.556 temperature=1040.812 | | Etotal =776.802 grad(E)=55.841 E(BOND)=207.656 E(ANGL)=386.367 | | E(IMPR)=64.436 E(VDW )=22.716 E(CDIH)=75.397 E(NOE )=20.230 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1572.705 E(kin)=846.845 temperature=1056.139 | | Etotal =725.859 grad(E)=58.197 E(BOND)=231.605 E(ANGL)=316.639 | | E(IMPR)=69.195 E(VDW )=20.211 E(CDIH)=69.923 E(NOE )=18.286 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1578.757 E(kin)=835.816 temperature=1042.383 | | Etotal =742.941 grad(E)=57.544 E(BOND)=223.331 E(ANGL)=337.055 | | E(IMPR)=66.113 E(VDW )=20.786 E(CDIH)=73.093 E(NOE )=22.564 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1595.634 E(kin)=780.538 temperature=973.444 | | Etotal =815.096 grad(E)=58.492 E(BOND)=202.172 E(ANGL)=408.643 | | E(IMPR)=91.160 E(VDW )=20.499 E(CDIH)=73.312 E(NOE )=19.308 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1579.326 E(kin)=810.003 temperature=1010.191 | | Etotal =769.323 grad(E)=58.299 E(BOND)=241.754 E(ANGL)=328.845 | | E(IMPR)=88.755 E(VDW )=21.072 E(CDIH)=59.248 E(NOE )=29.647 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1593.638 E(kin)=773.116 temperature=964.188 | | Etotal =820.522 grad(E)=59.960 E(BOND)=222.429 E(ANGL)=426.825 | | E(IMPR)=69.590 E(VDW )=21.036 E(CDIH)=50.172 E(NOE )=30.470 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1571.879 E(kin)=803.217 temperature=1001.727 | | Etotal =768.663 grad(E)=58.922 E(BOND)=233.864 E(ANGL)=376.271 | | E(IMPR)=61.513 E(VDW )=21.518 E(CDIH)=50.482 E(NOE )=25.015 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1564.898 E(kin)=798.901 temperature=996.345 | | Etotal =765.998 grad(E)=57.433 E(BOND)=220.097 E(ANGL)=366.830 | | E(IMPR)=87.944 E(VDW )=23.909 E(CDIH)=47.424 E(NOE )=19.793 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1588.220 E(kin)=824.782 temperature=1028.622 | | Etotal =763.438 grad(E)=57.904 E(BOND)=240.810 E(ANGL)=368.621 | | E(IMPR)=56.152 E(VDW )=20.490 E(CDIH)=46.464 E(NOE )=30.901 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1560.251 E(kin)=775.561 temperature=967.236 | | Etotal =784.691 grad(E)=60.902 E(BOND)=251.303 E(ANGL)=360.835 | | E(IMPR)=65.623 E(VDW )=17.846 E(CDIH)=41.496 E(NOE )=47.588 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1578.261 E(kin)=840.321 temperature=1048.002 | | Etotal =737.940 grad(E)=54.850 E(BOND)=182.353 E(ANGL)=375.118 | | E(IMPR)=84.641 E(VDW )=16.960 E(CDIH)=44.200 E(NOE )=34.668 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1568.388 E(kin)=781.872 temperature=975.108 | | Etotal =786.515 grad(E)=59.813 E(BOND)=219.209 E(ANGL)=397.810 | | E(IMPR)=77.326 E(VDW )=17.592 E(CDIH)=52.236 E(NOE )=22.342 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1601.963 E(kin)=824.779 temperature=1028.619 | | Etotal =777.184 grad(E)=55.842 E(BOND)=218.900 E(ANGL)=377.653 | | E(IMPR)=61.303 E(VDW )=20.390 E(CDIH)=60.415 E(NOE )=38.524 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1599.638 E(kin)=784.691 temperature=978.623 | | Etotal =814.946 grad(E)=58.316 E(BOND)=220.943 E(ANGL)=394.979 | | E(IMPR)=96.854 E(VDW )=23.327 E(CDIH)=52.163 E(NOE )=26.681 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1575.769 E(kin)=767.417 temperature=957.081 | | Etotal =808.352 grad(E)=57.064 E(BOND)=215.489 E(ANGL)=411.665 | | E(IMPR)=74.445 E(VDW )=26.626 E(CDIH)=52.345 E(NOE )=27.781 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1591.057 E(kin)=780.636 temperature=973.566 | | Etotal =810.421 grad(E)=59.588 E(BOND)=242.951 E(ANGL)=385.778 | | E(IMPR)=83.920 E(VDW )=28.580 E(CDIH)=44.196 E(NOE )=24.996 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1573.617 E(kin)=816.676 temperature=1018.513 | | Etotal =756.941 grad(E)=57.479 E(BOND)=236.311 E(ANGL)=360.832 | | E(IMPR)=74.963 E(VDW )=26.264 E(CDIH)=42.266 E(NOE )=16.305 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1597.759 E(kin)=783.181 temperature=976.739 | | Etotal =814.578 grad(E)=62.308 E(BOND)=260.549 E(ANGL)=389.356 | | E(IMPR)=63.372 E(VDW )=27.942 E(CDIH)=55.127 E(NOE )=18.231 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1575.839 E(kin)=787.216 temperature=981.772 | | Etotal =788.623 grad(E)=58.881 E(BOND)=244.298 E(ANGL)=352.149 | | E(IMPR)=96.900 E(VDW )=28.916 E(CDIH)=49.327 E(NOE )=17.032 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1552.075 E(kin)=776.371 temperature=968.247 | | Etotal =775.704 grad(E)=57.859 E(BOND)=225.974 E(ANGL)=382.821 | | E(IMPR)=69.526 E(VDW )=29.609 E(CDIH)=41.725 E(NOE )=26.049 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1565.118 E(kin)=752.175 temperature=938.071 | | Etotal =812.942 grad(E)=62.671 E(BOND)=223.407 E(ANGL)=412.641 | | E(IMPR)=88.786 E(VDW )=29.930 E(CDIH)=33.843 E(NOE )=24.335 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1568.961 E(kin)=786.202 temperature=980.507 | | Etotal =782.759 grad(E)=58.274 E(BOND)=252.172 E(ANGL)=357.406 | | E(IMPR)=86.538 E(VDW )=30.062 E(CDIH)=33.552 E(NOE )=23.030 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1583.056 E(kin)=747.565 temperature=932.322 | | Etotal =835.491 grad(E)=61.718 E(BOND)=252.967 E(ANGL)=384.936 | | E(IMPR)=82.121 E(VDW )=32.132 E(CDIH)=36.538 E(NOE )=46.798 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1600.692 E(kin)=786.633 temperature=981.045 | | Etotal =814.059 grad(E)=60.702 E(BOND)=266.827 E(ANGL)=351.691 | | E(IMPR)=76.202 E(VDW )=33.653 E(CDIH)=39.314 E(NOE )=46.372 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1627.521 E(kin)=808.041 temperature=1007.745 | | Etotal =819.480 grad(E)=58.809 E(BOND)=234.945 E(ANGL)=361.207 | | E(IMPR)=91.913 E(VDW )=34.928 E(CDIH)=43.929 E(NOE )=52.558 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1622.701 E(kin)=808.971 temperature=1008.903 | | Etotal =813.731 grad(E)=60.448 E(BOND)=241.786 E(ANGL)=379.866 | | E(IMPR)=70.537 E(VDW )=34.802 E(CDIH)=42.772 E(NOE )=43.967 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1602.824 E(kin)=804.534 temperature=1003.371 | | Etotal =798.290 grad(E)=60.857 E(BOND)=241.139 E(ANGL)=370.023 | | E(IMPR)=87.380 E(VDW )=32.829 E(CDIH)=44.515 E(NOE )=22.404 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1564.236 E(kin)=803.829 temperature=1002.491 | | Etotal =760.407 grad(E)=57.291 E(BOND)=220.974 E(ANGL)=359.931 | | E(IMPR)=89.372 E(VDW )=29.955 E(CDIH)=43.906 E(NOE )=16.270 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1614.388 E(kin)=812.781 temperature=1013.655 | | Etotal =801.607 grad(E)=60.682 E(BOND)=208.398 E(ANGL)=395.692 | | E(IMPR)=82.045 E(VDW )=29.553 E(CDIH)=69.378 E(NOE )=16.541 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1597.006 E(kin)=812.884 temperature=1013.784 | | Etotal =784.122 grad(E)=59.088 E(BOND)=213.408 E(ANGL)=368.304 | | E(IMPR)=87.170 E(VDW )=28.833 E(CDIH)=72.344 E(NOE )=14.063 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1600.228 E(kin)=892.075 temperature=1112.547 | | Etotal =708.152 grad(E)=55.924 E(BOND)=183.451 E(ANGL)=330.686 | | E(IMPR)=82.340 E(VDW )=30.010 E(CDIH)=65.260 E(NOE )=16.405 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1599.903 E(kin)=759.168 temperature=946.793 | | Etotal =840.734 grad(E)=62.369 E(BOND)=264.511 E(ANGL)=377.898 | | E(IMPR)=96.755 E(VDW )=28.515 E(CDIH)=65.661 E(NOE )=7.395 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1581.866 E(kin)=781.042 temperature=974.072 | | Etotal =800.824 grad(E)=59.876 E(BOND)=257.872 E(ANGL)=370.871 | | E(IMPR)=72.354 E(VDW )=24.916 E(CDIH)=57.207 E(NOE )=17.604 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1600.052 E(kin)=800.050 temperature=997.778 | | Etotal =800.002 grad(E)=60.007 E(BOND)=234.178 E(ANGL)=362.056 | | E(IMPR)=94.440 E(VDW )=24.821 E(CDIH)=58.081 E(NOE )=26.427 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1592.980 E(kin)=796.721 temperature=993.626 | | Etotal =796.259 grad(E)=62.171 E(BOND)=241.128 E(ANGL)=379.378 | | E(IMPR)=85.913 E(VDW )=23.052 E(CDIH)=44.067 E(NOE )=22.722 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1563.425 E(kin)=795.654 temperature=992.296 | | Etotal =767.771 grad(E)=60.406 E(BOND)=234.781 E(ANGL)=371.171 | | E(IMPR)=86.520 E(VDW )=23.189 E(CDIH)=40.503 E(NOE )=11.608 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1565.874 E(kin)=806.170 temperature=1005.410 | | Etotal =759.704 grad(E)=58.215 E(BOND)=205.142 E(ANGL)=370.861 | | E(IMPR)=98.575 E(VDW )=24.923 E(CDIH)=45.930 E(NOE )=14.273 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1551.064 E(kin)=790.524 temperature=985.898 | | Etotal =760.540 grad(E)=59.431 E(BOND)=246.310 E(ANGL)=367.967 | | E(IMPR)=63.111 E(VDW )=24.943 E(CDIH)=39.565 E(NOE )=18.644 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1557.220 E(kin)=811.198 temperature=1011.681 | | Etotal =746.023 grad(E)=58.668 E(BOND)=229.896 E(ANGL)=369.001 | | E(IMPR)=69.421 E(VDW )=20.979 E(CDIH)=42.733 E(NOE )=13.992 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1561.719 E(kin)=783.935 temperature=977.680 | | Etotal =777.784 grad(E)=63.453 E(BOND)=261.118 E(ANGL)=380.082 | | E(IMPR)=63.886 E(VDW )=21.194 E(CDIH)=36.554 E(NOE )=14.950 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1567.245 E(kin)=767.576 temperature=957.278 | | Etotal =799.669 grad(E)=60.998 E(BOND)=251.690 E(ANGL)=396.149 | | E(IMPR)=77.017 E(VDW )=20.383 E(CDIH)=31.560 E(NOE )=22.870 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1568.609 E(kin)=835.795 temperature=1042.357 | | Etotal =732.814 grad(E)=62.631 E(BOND)=241.253 E(ANGL)=355.024 | | E(IMPR)=58.916 E(VDW )=18.644 E(CDIH)=32.051 E(NOE )=26.927 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1595.036 E(kin)=834.104 temperature=1040.249 | | Etotal =760.932 grad(E)=59.470 E(BOND)=237.390 E(ANGL)=356.984 | | E(IMPR)=88.637 E(VDW )=18.595 E(CDIH)=40.772 E(NOE )=18.553 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1602.748 E(kin)=851.414 temperature=1061.837 | | Etotal =751.334 grad(E)=59.006 E(BOND)=228.179 E(ANGL)=326.901 | | E(IMPR)=93.860 E(VDW )=17.396 E(CDIH)=61.323 E(NOE )=23.675 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1633.682 E(kin)=828.219 temperature=1032.909 | | Etotal =805.463 grad(E)=62.274 E(BOND)=234.112 E(ANGL)=402.992 | | E(IMPR)=76.302 E(VDW )=16.269 E(CDIH)=65.199 E(NOE )=10.590 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1624.498 E(kin)=822.392 temperature=1025.642 | | Etotal =802.106 grad(E)=62.825 E(BOND)=244.225 E(ANGL)=404.998 | | E(IMPR)=61.576 E(VDW )=14.148 E(CDIH)=56.681 E(NOE )=20.477 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1627.287 E(kin)=804.153 temperature=1002.896 | | Etotal =823.133 grad(E)=63.840 E(BOND)=279.929 E(ANGL)=350.062 | | E(IMPR)=69.886 E(VDW )=13.712 E(CDIH)=68.602 E(NOE )=40.943 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1638.651 E(kin)=801.206 temperature=999.220 | | Etotal =837.445 grad(E)=63.811 E(BOND)=243.716 E(ANGL)=373.453 | | E(IMPR)=88.819 E(VDW )=14.017 E(CDIH)=75.955 E(NOE )=41.484 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1600.950 E(kin)=778.447 temperature=970.836 | | Etotal =822.503 grad(E)=63.843 E(BOND)=239.623 E(ANGL)=388.166 | | E(IMPR)=101.528 E(VDW )=14.664 E(CDIH)=59.441 E(NOE )=19.081 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1608.394 E(kin)=789.536 temperature=984.665 | | Etotal =818.859 grad(E)=60.536 E(BOND)=240.622 E(ANGL)=374.943 | | E(IMPR)=88.646 E(VDW )=15.031 E(CDIH)=71.086 E(NOE )=28.530 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1628.114 E(kin)=825.120 temperature=1029.044 | | Etotal =802.994 grad(E)=63.471 E(BOND)=250.834 E(ANGL)=362.020 | | E(IMPR)=78.069 E(VDW )=14.526 E(CDIH)=77.276 E(NOE )=20.268 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1621.512 E(kin)=789.971 temperature=985.208 | | Etotal =831.541 grad(E)=63.108 E(BOND)=217.544 E(ANGL)=432.056 | | E(IMPR)=77.237 E(VDW )=15.780 E(CDIH)=62.296 E(NOE )=26.629 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1602.256 E(kin)=793.053 temperature=989.051 | | Etotal =809.203 grad(E)=61.740 E(BOND)=278.691 E(ANGL)=365.675 | | E(IMPR)=67.315 E(VDW )=18.670 E(CDIH)=51.051 E(NOE )=27.800 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1621.621 E(kin)=794.721 temperature=991.132 | | Etotal =826.900 grad(E)=62.583 E(BOND)=273.762 E(ANGL)=394.966 | | E(IMPR)=52.113 E(VDW )=23.133 E(CDIH)=60.772 E(NOE )=22.154 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1609.363 E(kin)=770.336 temperature=960.720 | | Etotal =839.027 grad(E)=63.488 E(BOND)=243.208 E(ANGL)=400.511 | | E(IMPR)=85.176 E(VDW )=26.919 E(CDIH)=55.554 E(NOE )=27.660 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1635.123 E(kin)=810.235 temperature=1010.480 | | Etotal =824.888 grad(E)=63.052 E(BOND)=258.416 E(ANGL)=392.288 | | E(IMPR)=77.083 E(VDW )=27.052 E(CDIH)=45.374 E(NOE )=24.674 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1615.549 E(kin)=851.813 temperature=1062.334 | | Etotal =763.736 grad(E)=61.707 E(BOND)=232.558 E(ANGL)=369.366 | | E(IMPR)=81.556 E(VDW )=25.549 E(CDIH)=29.666 E(NOE )=25.041 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1589.597 E(kin)=764.182 temperature=953.045 | | Etotal =825.415 grad(E)=62.679 E(BOND)=246.697 E(ANGL)=403.423 | | E(IMPR)=81.583 E(VDW )=25.991 E(CDIH)=27.395 E(NOE )=40.326 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1614.335 E(kin)=826.397 temperature=1030.636 | | Etotal =787.938 grad(E)=63.094 E(BOND)=243.633 E(ANGL)=346.931 | | E(IMPR)=99.248 E(VDW )=24.710 E(CDIH)=41.526 E(NOE )=31.890 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1617.558 E(kin)=748.387 temperature=933.346 | | Etotal =869.172 grad(E)=66.846 E(BOND)=286.802 E(ANGL)=414.924 | | E(IMPR)=81.584 E(VDW )=23.591 E(CDIH)=37.443 E(NOE )=24.828 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1580.469 E(kin)=805.928 temperature=1005.109 | | Etotal =774.541 grad(E)=65.229 E(BOND)=251.790 E(ANGL)=353.192 | | E(IMPR)=87.815 E(VDW )=21.687 E(CDIH)=36.840 E(NOE )=23.217 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1586.062 E(kin)=797.246 temperature=994.281 | | Etotal =788.816 grad(E)=65.109 E(BOND)=279.623 E(ANGL)=346.370 | | E(IMPR)=82.507 E(VDW )=20.928 E(CDIH)=33.635 E(NOE )=25.753 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1584.856 E(kin)=754.574 temperature=941.063 | | Etotal =830.282 grad(E)=67.653 E(BOND)=303.588 E(ANGL)=358.832 | | E(IMPR)=93.472 E(VDW )=22.316 E(CDIH)=30.926 E(NOE )=21.148 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1630.117 E(kin)=832.299 temperature=1037.997 | | Etotal =797.818 grad(E)=68.274 E(BOND)=260.567 E(ANGL)=377.404 | | E(IMPR)=89.025 E(VDW )=23.959 E(CDIH)=30.284 E(NOE )=16.578 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1578.644 E(kin)=785.428 temperature=979.543 | | Etotal =793.216 grad(E)=66.965 E(BOND)=249.756 E(ANGL)=394.407 | | E(IMPR)=69.977 E(VDW )=25.164 E(CDIH)=33.293 E(NOE )=20.618 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1604.547 E(kin)=795.079 temperature=991.579 | | Etotal =809.468 grad(E)=64.415 E(BOND)=246.120 E(ANGL)=398.379 | | E(IMPR)=76.105 E(VDW )=26.887 E(CDIH)=43.335 E(NOE )=18.642 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1617.964 E(kin)=840.360 temperature=1048.051 | | Etotal =777.604 grad(E)=65.370 E(BOND)=259.793 E(ANGL)=361.261 | | E(IMPR)=72.643 E(VDW )=26.607 E(CDIH)=29.101 E(NOE )=28.199 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1620.348 E(kin)=811.958 temperature=1012.629 | | Etotal =808.391 grad(E)=65.903 E(BOND)=272.279 E(ANGL)=360.977 | | E(IMPR)=80.917 E(VDW )=27.186 E(CDIH)=36.879 E(NOE )=30.152 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1635.951 E(kin)=806.445 temperature=1005.754 | | Etotal =829.506 grad(E)=66.668 E(BOND)=271.778 E(ANGL)=356.189 | | E(IMPR)=100.543 E(VDW )=26.063 E(CDIH)=35.647 E(NOE )=39.285 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1598.047 E(kin)=813.617 temperature=1014.699 | | Etotal =784.430 grad(E)=63.999 E(BOND)=268.454 E(ANGL)=358.067 | | E(IMPR)=79.757 E(VDW )=23.299 E(CDIH)=36.556 E(NOE )=18.298 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1636.330 E(kin)=843.890 temperature=1052.453 | | Etotal =792.440 grad(E)=66.716 E(BOND)=286.685 E(ANGL)=349.699 | | E(IMPR)=69.021 E(VDW )=22.661 E(CDIH)=37.075 E(NOE )=27.299 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1644.359 E(kin)=768.006 temperature=957.815 | | Etotal =876.353 grad(E)=69.644 E(BOND)=289.963 E(ANGL)=405.640 | | E(IMPR)=89.456 E(VDW )=22.066 E(CDIH)=40.438 E(NOE )=28.790 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1600.785 E(kin)=824.238 temperature=1027.944 | | Etotal =776.547 grad(E)=67.617 E(BOND)=300.554 E(ANGL)=313.081 | | E(IMPR)=80.493 E(VDW )=20.924 E(CDIH)=39.542 E(NOE )=21.953 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1646.067 E(kin)=762.129 temperature=950.485 | | Etotal =883.938 grad(E)=71.620 E(BOND)=294.092 E(ANGL)=396.427 | | E(IMPR)=113.147 E(VDW )=18.807 E(CDIH)=42.190 E(NOE )=19.275 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1650.126 E(kin)=840.603 temperature=1048.354 | | Etotal =809.523 grad(E)=63.727 E(BOND)=266.379 E(ANGL)=379.891 | | E(IMPR)=74.420 E(VDW )=19.683 E(CDIH)=38.522 E(NOE )=30.626 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1639.747 E(kin)=815.228 temperature=1016.708 | | Etotal =824.518 grad(E)=66.374 E(BOND)=268.067 E(ANGL)=390.971 | | E(IMPR)=83.410 E(VDW )=19.865 E(CDIH)=38.949 E(NOE )=23.256 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1687.149 E(kin)=786.335 temperature=980.673 | | Etotal =900.815 grad(E)=70.984 E(BOND)=336.641 E(ANGL)=404.260 | | E(IMPR)=80.235 E(VDW )=19.933 E(CDIH)=38.913 E(NOE )=20.833 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1624.802 E(kin)=837.383 temperature=1044.338 | | Etotal =787.419 grad(E)=67.012 E(BOND)=288.088 E(ANGL)=353.065 | | E(IMPR)=76.191 E(VDW )=19.668 E(CDIH)=30.615 E(NOE )=19.791 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1619.219 E(kin)=809.010 temperature=1008.952 | | Etotal =810.210 grad(E)=67.568 E(BOND)=289.939 E(ANGL)=373.537 | | E(IMPR)=80.488 E(VDW )=20.081 E(CDIH)=30.825 E(NOE )=15.340 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1646.813 E(kin)=791.073 temperature=986.582 | | Etotal =855.740 grad(E)=69.773 E(BOND)=307.285 E(ANGL)=393.879 | | E(IMPR)=85.172 E(VDW )=20.580 E(CDIH)=31.605 E(NOE )=17.219 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1614.635 E(kin)=778.723 temperature=971.180 | | Etotal =835.912 grad(E)=67.362 E(BOND)=286.692 E(ANGL)=401.781 | | E(IMPR)=77.602 E(VDW )=20.425 E(CDIH)=28.277 E(NOE )=21.136 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1598.533 E(kin)=785.904 temperature=980.136 | | Etotal =812.629 grad(E)=67.624 E(BOND)=296.827 E(ANGL)=359.088 | | E(IMPR)=76.277 E(VDW )=20.587 E(CDIH)=32.847 E(NOE )=27.003 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1604.007 E(kin)=780.650 temperature=973.584 | | Etotal =823.357 grad(E)=69.142 E(BOND)=266.068 E(ANGL)=389.107 | | E(IMPR)=95.911 E(VDW )=19.675 E(CDIH)=33.358 E(NOE )=19.239 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1601.606 E(kin)=821.615 temperature=1024.673 | | Etotal =779.991 grad(E)=63.769 E(BOND)=260.767 E(ANGL)=380.733 | | E(IMPR)=78.245 E(VDW )=20.227 E(CDIH)=29.101 E(NOE )=10.917 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1610.277 E(kin)=755.479 temperature=942.191 | | Etotal =854.798 grad(E)=68.568 E(BOND)=294.036 E(ANGL)=401.106 | | E(IMPR)=84.442 E(VDW )=20.176 E(CDIH)=25.483 E(NOE )=29.555 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1631.184 E(kin)=749.785 temperature=935.090 | | Etotal =881.399 grad(E)=70.418 E(BOND)=290.829 E(ANGL)=404.428 | | E(IMPR)=106.983 E(VDW )=18.732 E(CDIH)=31.759 E(NOE )=28.669 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1629.225 E(kin)=829.303 temperature=1034.261 | | Etotal =799.921 grad(E)=67.012 E(BOND)=270.246 E(ANGL)=373.763 | | E(IMPR)=66.639 E(VDW )=19.159 E(CDIH)=40.571 E(NOE )=29.543 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1626.710 E(kin)=805.449 temperature=1004.512 | | Etotal =821.260 grad(E)=66.465 E(BOND)=279.840 E(ANGL)=371.491 | | E(IMPR)=92.307 E(VDW )=20.021 E(CDIH)=46.136 E(NOE )=11.465 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1623.394 E(kin)=816.089 temperature=1017.781 | | Etotal =807.305 grad(E)=67.588 E(BOND)=290.154 E(ANGL)=355.707 | | E(IMPR)=65.477 E(VDW )=23.858 E(CDIH)=53.724 E(NOE )=18.384 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1644.637 E(kin)=806.781 temperature=1006.173 | | Etotal =837.855 grad(E)=68.961 E(BOND)=284.064 E(ANGL)=383.443 | | E(IMPR)=83.964 E(VDW )=30.046 E(CDIH)=38.127 E(NOE )=18.212 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1635.927 E(kin)=801.869 temperature=1000.047 | | Etotal =834.057 grad(E)=66.721 E(BOND)=252.834 E(ANGL)=397.656 | | E(IMPR)=94.791 E(VDW )=32.367 E(CDIH)=30.662 E(NOE )=25.747 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1631.613 E(kin)=823.741 temperature=1027.325 | | Etotal =807.871 grad(E)=67.772 E(BOND)=261.514 E(ANGL)=370.774 | | E(IMPR)=92.559 E(VDW )=30.899 E(CDIH)=32.649 E(NOE )=19.476 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1603.484 E(kin)=807.777 temperature=1007.415 | | Etotal =795.707 grad(E)=67.094 E(BOND)=263.178 E(ANGL)=379.632 | | E(IMPR)=79.028 E(VDW )=30.636 E(CDIH)=30.624 E(NOE )=12.610 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1644.573 E(kin)=830.894 temperature=1036.245 | | Etotal =813.680 grad(E)=67.214 E(BOND)=276.590 E(ANGL)=361.122 | | E(IMPR)=85.125 E(VDW )=29.872 E(CDIH)=42.312 E(NOE )=18.659 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1646.454 E(kin)=821.378 temperature=1024.377 | | Etotal =825.076 grad(E)=68.481 E(BOND)=310.813 E(ANGL)=332.232 | | E(IMPR)=91.676 E(VDW )=29.143 E(CDIH)=40.671 E(NOE )=20.541 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1631.838 E(kin)=814.863 temperature=1016.253 | | Etotal =816.974 grad(E)=65.950 E(BOND)=263.571 E(ANGL)=358.217 | | E(IMPR)=104.588 E(VDW )=30.763 E(CDIH)=39.102 E(NOE )=20.733 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1627.629 E(kin)=823.964 temperature=1027.603 | | Etotal =803.665 grad(E)=65.701 E(BOND)=279.239 E(ANGL)=320.386 | | E(IMPR)=105.444 E(VDW )=31.584 E(CDIH)=43.788 E(NOE )=23.224 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1628.684 E(kin)=787.856 temperature=982.570 | | Etotal =840.828 grad(E)=68.269 E(BOND)=310.225 E(ANGL)=338.502 | | E(IMPR)=96.847 E(VDW )=30.791 E(CDIH)=41.350 E(NOE )=23.114 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1625.408 E(kin)=801.506 temperature=999.595 | | Etotal =823.902 grad(E)=68.346 E(BOND)=291.503 E(ANGL)=375.531 | | E(IMPR)=70.799 E(VDW )=28.763 E(CDIH)=38.674 E(NOE )=18.632 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1633.662 E(kin)=786.594 temperature=980.997 | | Etotal =847.068 grad(E)=67.464 E(BOND)=254.446 E(ANGL)=413.917 | | E(IMPR)=81.541 E(VDW )=29.895 E(CDIH)=54.423 E(NOE )=12.845 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1637.510 E(kin)=830.027 temperature=1035.163 | | Etotal =807.484 grad(E)=64.874 E(BOND)=277.592 E(ANGL)=353.963 | | E(IMPR)=76.163 E(VDW )=29.420 E(CDIH)=52.105 E(NOE )=18.240 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1650.372 E(kin)=767.434 temperature=957.101 | | Etotal =882.938 grad(E)=70.457 E(BOND)=301.473 E(ANGL)=413.325 | | E(IMPR)=71.636 E(VDW )=30.613 E(CDIH)=46.360 E(NOE )=19.531 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1665.906 E(kin)=794.221 temperature=990.509 | | Etotal =871.684 grad(E)=67.077 E(BOND)=287.519 E(ANGL)=399.992 | | E(IMPR)=89.094 E(VDW )=30.546 E(CDIH)=43.856 E(NOE )=20.675 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1647.346 E(kin)=817.666 temperature=1019.748 | | Etotal =829.680 grad(E)=66.791 E(BOND)=293.186 E(ANGL)=373.679 | | E(IMPR)=86.264 E(VDW )=31.837 E(CDIH)=27.796 E(NOE )=16.919 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1664.653 E(kin)=788.684 temperature=983.603 | | Etotal =875.969 grad(E)=69.160 E(BOND)=259.322 E(ANGL)=422.865 | | E(IMPR)=111.799 E(VDW )=33.308 E(CDIH)=24.676 E(NOE )=24.000 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1664.144 E(kin)=805.371 temperature=1004.414 | | Etotal =858.773 grad(E)=68.840 E(BOND)=294.796 E(ANGL)=383.612 | | E(IMPR)=95.406 E(VDW )=32.604 E(CDIH)=33.853 E(NOE )=18.502 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1674.186 E(kin)=767.799 temperature=957.556 | | Etotal =906.387 grad(E)=67.769 E(BOND)=288.563 E(ANGL)=415.205 | | E(IMPR)=104.507 E(VDW )=33.050 E(CDIH)=43.389 E(NOE )=21.673 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1672.165 E(kin)=796.163 temperature=992.930 | | Etotal =876.002 grad(E)=68.420 E(BOND)=273.605 E(ANGL)=412.831 | | E(IMPR)=96.900 E(VDW )=32.357 E(CDIH)=31.205 E(NOE )=29.103 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1655.660 E(kin)=755.270 temperature=941.931 | | Etotal =900.390 grad(E)=70.032 E(BOND)=291.231 E(ANGL)=438.369 | | E(IMPR)=94.439 E(VDW )=31.510 E(CDIH)=25.642 E(NOE )=19.198 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1636.159 E(kin)=812.260 temperature=1013.005 | | Etotal =823.899 grad(E)=66.000 E(BOND)=256.681 E(ANGL)=374.162 | | E(IMPR)=108.794 E(VDW )=32.458 E(CDIH)=28.688 E(NOE )=23.117 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1629.825 E(kin)=748.040 temperature=932.914 | | Etotal =881.785 grad(E)=70.921 E(BOND)=300.899 E(ANGL)=413.726 | | E(IMPR)=95.568 E(VDW )=29.623 E(CDIH)=33.894 E(NOE )=8.075 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1624.743 E(kin)=809.718 temperature=1009.836 | | Etotal =815.025 grad(E)=66.133 E(BOND)=272.647 E(ANGL)=386.627 | | E(IMPR)=84.137 E(VDW )=30.229 E(CDIH)=31.033 E(NOE )=10.352 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1626.369 E(kin)=787.075 temperature=981.597 | | Etotal =839.294 grad(E)=69.478 E(BOND)=292.429 E(ANGL)=393.371 | | E(IMPR)=67.527 E(VDW )=29.953 E(CDIH)=41.011 E(NOE )=15.003 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1629.513 E(kin)=821.892 temperature=1025.018 | | Etotal =807.621 grad(E)=64.098 E(BOND)=251.711 E(ANGL)=391.207 | | E(IMPR)=89.122 E(VDW )=29.160 E(CDIH)=26.713 E(NOE )=19.709 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1651.817 E(kin)=785.371 temperature=979.471 | | Etotal =866.446 grad(E)=69.788 E(BOND)=319.481 E(ANGL)=392.398 | | E(IMPR)=81.411 E(VDW )=25.725 E(CDIH)=34.357 E(NOE )=13.074 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1646.333 E(kin)=794.301 temperature=990.608 | | Etotal =852.033 grad(E)=69.694 E(BOND)=283.118 E(ANGL)=412.432 | | E(IMPR)=84.553 E(VDW )=25.342 E(CDIH)=32.357 E(NOE )=14.231 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1606.359 E(kin)=862.566 temperature=1075.745 | | Etotal =743.793 grad(E)=64.394 E(BOND)=281.761 E(ANGL)=325.769 | | E(IMPR)=65.417 E(VDW )=23.892 E(CDIH)=30.746 E(NOE )=16.208 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1612.936 E(kin)=815.499 temperature=1017.046 | | Etotal =797.436 grad(E)=67.085 E(BOND)=273.123 E(ANGL)=368.844 | | E(IMPR)=88.512 E(VDW )=22.191 E(CDIH)=29.706 E(NOE )=15.060 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1628.409 E(kin)=815.363 temperature=1016.875 | | Etotal =813.047 grad(E)=67.519 E(BOND)=296.627 E(ANGL)=356.903 | | E(IMPR)=87.526 E(VDW )=21.375 E(CDIH)=33.914 E(NOE )=16.702 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1635.477 E(kin)=823.512 temperature=1027.038 | | Etotal =811.965 grad(E)=66.397 E(BOND)=272.223 E(ANGL)=404.870 | | E(IMPR)=76.281 E(VDW )=22.294 E(CDIH)=25.316 E(NOE )=10.981 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1628.770 E(kin)=833.264 temperature=1039.201 | | Etotal =795.506 grad(E)=68.981 E(BOND)=287.938 E(ANGL)=356.359 | | E(IMPR)=83.042 E(VDW )=18.803 E(CDIH)=29.514 E(NOE )=19.851 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1629.723 E(kin)=801.087 temperature=999.072 | | Etotal =828.635 grad(E)=69.917 E(BOND)=285.624 E(ANGL)=387.049 | | E(IMPR)=89.809 E(VDW )=18.878 E(CDIH)=25.976 E(NOE )=21.299 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1638.367 E(kin)=819.230 temperature=1021.698 | | Etotal =819.137 grad(E)=67.397 E(BOND)=260.294 E(ANGL)=395.217 | | E(IMPR)=75.526 E(VDW )=18.100 E(CDIH)=24.994 E(NOE )=45.006 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1618.042 E(kin)=810.179 temperature=1010.411 | | Etotal =807.862 grad(E)=65.840 E(BOND)=271.508 E(ANGL)=386.142 | | E(IMPR)=85.450 E(VDW )=16.700 E(CDIH)=24.358 E(NOE )=23.704 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1608.774 E(kin)=847.132 temperature=1056.496 | | Etotal =761.642 grad(E)=67.440 E(BOND)=276.280 E(ANGL)=334.143 | | E(IMPR)=82.951 E(VDW )=16.308 E(CDIH)=35.804 E(NOE )=16.156 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1616.807 E(kin)=758.999 temperature=946.582 | | Etotal =857.807 grad(E)=68.401 E(BOND)=277.053 E(ANGL)=409.802 | | E(IMPR)=100.586 E(VDW )=17.221 E(CDIH)=37.056 E(NOE )=16.089 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1619.556 E(kin)=799.987 temperature=997.700 | | Etotal =819.569 grad(E)=65.567 E(BOND)=263.848 E(ANGL)=389.999 | | E(IMPR)=90.119 E(VDW )=16.336 E(CDIH)=45.890 E(NOE )=13.376 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1607.459 E(kin)=848.584 temperature=1058.307 | | Etotal =758.875 grad(E)=64.785 E(BOND)=263.324 E(ANGL)=332.631 | | E(IMPR)=83.056 E(VDW )=16.389 E(CDIH)=49.315 E(NOE )=14.160 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1609.227 E(kin)=816.385 temperature=1018.150 | | Etotal =792.842 grad(E)=67.338 E(BOND)=264.470 E(ANGL)=371.466 | | E(IMPR)=90.974 E(VDW )=15.809 E(CDIH)=37.470 E(NOE )=12.652 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1612.747 E(kin)=809.724 temperature=1009.843 | | Etotal =803.023 grad(E)=67.772 E(BOND)=257.599 E(ANGL)=373.447 | | E(IMPR)=99.222 E(VDW )=17.254 E(CDIH)=40.002 E(NOE )=15.498 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1643.285 E(kin)=827.475 temperature=1031.981 | | Etotal =815.810 grad(E)=66.017 E(BOND)=264.578 E(ANGL)=397.050 | | E(IMPR)=83.433 E(VDW )=18.771 E(CDIH)=38.815 E(NOE )=13.162 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1633.011 E(kin)=834.200 temperature=1040.369 | | Etotal =798.811 grad(E)=63.674 E(BOND)=264.279 E(ANGL)=374.008 | | E(IMPR)=84.801 E(VDW )=19.233 E(CDIH)=38.094 E(NOE )=18.395 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1603.868 E(kin)=767.982 temperature=957.785 | | Etotal =835.886 grad(E)=65.865 E(BOND)=242.028 E(ANGL)=404.552 | | E(IMPR)=106.779 E(VDW )=18.740 E(CDIH)=34.272 E(NOE )=29.514 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1584.762 E(kin)=831.272 temperature=1036.716 | | Etotal =753.490 grad(E)=62.551 E(BOND)=233.272 E(ANGL)=352.051 | | E(IMPR)=99.826 E(VDW )=18.405 E(CDIH)=36.042 E(NOE )=13.895 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1649.394 E(kin)=781.673 temperature=974.859 | | Etotal =867.722 grad(E)=67.654 E(BOND)=323.684 E(ANGL)=367.367 | | E(IMPR)=94.628 E(VDW )=17.931 E(CDIH)=49.170 E(NOE )=14.942 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1648.285 E(kin)=772.916 temperature=963.939 | | Etotal =875.369 grad(E)=69.706 E(BOND)=272.451 E(ANGL)=426.042 | | E(IMPR)=100.527 E(VDW )=17.548 E(CDIH)=42.204 E(NOE )=16.596 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1626.869 E(kin)=784.493 temperature=978.376 | | Etotal =842.376 grad(E)=65.928 E(BOND)=275.642 E(ANGL)=398.599 | | E(IMPR)=96.642 E(VDW )=15.183 E(CDIH)=30.976 E(NOE )=25.334 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1601.367 E(kin)=775.173 temperature=966.753 | | Etotal =826.194 grad(E)=70.025 E(BOND)=293.140 E(ANGL)=370.644 | | E(IMPR)=88.870 E(VDW )=14.000 E(CDIH)=23.879 E(NOE )=35.661 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1600.122 E(kin)=761.113 temperature=949.217 | | Etotal =839.010 grad(E)=66.443 E(BOND)=296.168 E(ANGL)=407.520 | | E(IMPR)=88.563 E(VDW )=13.013 E(CDIH)=21.155 E(NOE )=12.590 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1623.747 E(kin)=792.055 temperature=987.807 | | Etotal =831.692 grad(E)=69.244 E(BOND)=310.311 E(ANGL)=353.773 | | E(IMPR)=97.546 E(VDW )=14.455 E(CDIH)=26.915 E(NOE )=28.691 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1621.704 E(kin)=836.240 temperature=1042.912 | | Etotal =785.464 grad(E)=64.583 E(BOND)=246.374 E(ANGL)=376.724 | | E(IMPR)=87.751 E(VDW )=14.501 E(CDIH)=34.099 E(NOE )=26.016 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1605.333 E(kin)=836.191 temperature=1042.852 | | Etotal =769.142 grad(E)=66.584 E(BOND)=266.506 E(ANGL)=363.890 | | E(IMPR)=81.375 E(VDW )=16.844 E(CDIH)=26.617 E(NOE )=13.909 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1620.644 E(kin)=789.649 temperature=984.807 | | Etotal =830.995 grad(E)=70.570 E(BOND)=278.430 E(ANGL)=402.077 | | E(IMPR)=83.504 E(VDW )=17.043 E(CDIH)=33.486 E(NOE )=16.455 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1617.967 E(kin)=778.790 temperature=971.264 | | Etotal =839.177 grad(E)=70.647 E(BOND)=310.246 E(ANGL)=392.260 | | E(IMPR)=64.154 E(VDW )=16.619 E(CDIH)=44.741 E(NOE )=11.157 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1626.653 E(kin)=842.712 temperature=1050.984 | | Etotal =783.941 grad(E)=66.241 E(BOND)=257.218 E(ANGL)=389.809 | | E(IMPR)=69.901 E(VDW )=17.055 E(CDIH)=36.602 E(NOE )=13.356 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1619.328 E(kin)=798.671 temperature=996.058 | | Etotal =820.657 grad(E)=68.961 E(BOND)=266.737 E(ANGL)=420.339 | | E(IMPR)=64.838 E(VDW )=14.907 E(CDIH)=28.404 E(NOE )=25.431 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1592.157 E(kin)=814.301 temperature=1015.551 | | Etotal =777.856 grad(E)=65.008 E(BOND)=290.263 E(ANGL)=331.395 | | E(IMPR)=94.770 E(VDW )=14.507 E(CDIH)=28.177 E(NOE )=18.745 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1594.176 E(kin)=778.319 temperature=970.676 | | Etotal =815.857 grad(E)=64.871 E(BOND)=265.784 E(ANGL)=419.678 | | E(IMPR)=81.841 E(VDW )=15.173 E(CDIH)=20.425 E(NOE )=12.956 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1574.778 E(kin)=782.366 temperature=975.724 | | Etotal =792.412 grad(E)=65.857 E(BOND)=258.890 E(ANGL)=410.360 | | E(IMPR)=70.201 E(VDW )=16.973 E(CDIH)=21.102 E(NOE )=14.885 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1591.795 E(kin)=795.570 temperature=992.190 | | Etotal =796.225 grad(E)=65.555 E(BOND)=266.345 E(ANGL)=366.823 | | E(IMPR)=90.584 E(VDW )=18.294 E(CDIH)=26.546 E(NOE )=27.633 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1600.292 E(kin)=810.148 temperature=1010.372 | | Etotal =790.144 grad(E)=65.329 E(BOND)=257.386 E(ANGL)=367.859 | | E(IMPR)=98.420 E(VDW )=20.588 E(CDIH)=28.097 E(NOE )=17.793 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1610.414 E(kin)=835.286 temperature=1041.722 | | Etotal =775.128 grad(E)=65.511 E(BOND)=239.241 E(ANGL)=398.723 | | E(IMPR)=73.023 E(VDW )=21.738 E(CDIH)=24.428 E(NOE )=17.975 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1608.202 E(kin)=763.781 temperature=952.546 | | Etotal =844.421 grad(E)=69.458 E(BOND)=291.283 E(ANGL)=391.069 | | E(IMPR)=84.769 E(VDW )=21.354 E(CDIH)=23.045 E(NOE )=32.900 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1621.217 E(kin)=771.577 temperature=962.268 | | Etotal =849.640 grad(E)=65.280 E(BOND)=267.721 E(ANGL)=403.871 | | E(IMPR)=100.138 E(VDW )=19.954 E(CDIH)=25.374 E(NOE )=32.582 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1595.596 E(kin)=811.129 temperature=1011.595 | | Etotal =784.468 grad(E)=67.506 E(BOND)=280.418 E(ANGL)=358.543 | | E(IMPR)=72.859 E(VDW )=18.547 E(CDIH)=26.557 E(NOE )=27.543 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1604.934 E(kin)=822.573 temperature=1025.867 | | Etotal =782.362 grad(E)=65.981 E(BOND)=247.697 E(ANGL)=374.027 | | E(IMPR)=88.315 E(VDW )=17.514 E(CDIH)=36.770 E(NOE )=18.039 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1597.187 E(kin)=808.476 temperature=1008.287 | | Etotal =788.711 grad(E)=66.905 E(BOND)=309.707 E(ANGL)=328.483 | | E(IMPR)=87.567 E(VDW )=17.135 E(CDIH)=29.679 E(NOE )=16.141 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1576.260 E(kin)=778.474 temperature=970.869 | | Etotal =797.787 grad(E)=66.749 E(BOND)=272.012 E(ANGL)=386.734 | | E(IMPR)=79.647 E(VDW )=16.595 E(CDIH)=26.962 E(NOE )=15.837 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1578.542 E(kin)=781.237 temperature=974.316 | | Etotal =797.305 grad(E)=68.691 E(BOND)=269.239 E(ANGL)=377.712 | | E(IMPR)=85.885 E(VDW )=16.129 E(CDIH)=36.175 E(NOE )=12.165 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1588.796 E(kin)=813.339 temperature=1014.351 | | Etotal =775.457 grad(E)=64.705 E(BOND)=280.738 E(ANGL)=360.756 | | E(IMPR)=76.373 E(VDW )=16.824 E(CDIH)=29.977 E(NOE )=10.790 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1575.762 E(kin)=803.864 temperature=1002.534 | | Etotal =771.898 grad(E)=63.893 E(BOND)=236.724 E(ANGL)=374.095 | | E(IMPR)=101.089 E(VDW )=19.287 E(CDIH)=25.562 E(NOE )=15.142 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1595.064 E(kin)=787.342 temperature=981.929 | | Etotal =807.723 grad(E)=65.438 E(BOND)=270.734 E(ANGL)=385.061 | | E(IMPR)=80.948 E(VDW )=21.150 E(CDIH)=35.006 E(NOE )=14.823 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1603.090 E(kin)=797.115 temperature=994.117 | | Etotal =805.975 grad(E)=66.716 E(BOND)=279.172 E(ANGL)=373.206 | | E(IMPR)=80.916 E(VDW )=21.246 E(CDIH)=34.882 E(NOE )=16.553 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1599.678 E(kin)=831.406 temperature=1036.883 | | Etotal =768.272 grad(E)=62.996 E(BOND)=241.865 E(ANGL)=383.315 | | E(IMPR)=75.458 E(VDW )=22.567 E(CDIH)=28.587 E(NOE )=16.480 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1605.541 E(kin)=815.505 temperature=1017.053 | | Etotal =790.036 grad(E)=65.691 E(BOND)=264.757 E(ANGL)=397.528 | | E(IMPR)=74.650 E(VDW )=22.401 E(CDIH)=23.192 E(NOE )=7.507 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1603.058 E(kin)=791.012 temperature=986.507 | | Etotal =812.046 grad(E)=66.732 E(BOND)=294.475 E(ANGL)=376.769 | | E(IMPR)=76.264 E(VDW )=19.562 E(CDIH)=29.553 E(NOE )=15.422 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1617.948 E(kin)=779.095 temperature=971.644 | | Etotal =838.853 grad(E)=70.891 E(BOND)=264.672 E(ANGL)=436.456 | | E(IMPR)=66.562 E(VDW )=17.629 E(CDIH)=34.922 E(NOE )=18.613 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1627.649 E(kin)=798.652 temperature=996.035 | | Etotal =828.997 grad(E)=68.562 E(BOND)=278.256 E(ANGL)=396.312 | | E(IMPR)=92.156 E(VDW )=16.353 E(CDIH)=30.988 E(NOE )=14.931 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1610.860 E(kin)=746.977 temperature=931.589 | | Etotal =863.883 grad(E)=69.293 E(BOND)=315.589 E(ANGL)=405.495 | | E(IMPR)=65.010 E(VDW )=14.953 E(CDIH)=37.863 E(NOE )=24.973 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1617.462 E(kin)=801.768 temperature=999.921 | | Etotal =815.693 grad(E)=66.742 E(BOND)=272.254 E(ANGL)=391.640 | | E(IMPR)=78.177 E(VDW )=13.309 E(CDIH)=39.052 E(NOE )=21.260 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1612.064 E(kin)=844.881 temperature=1053.689 | | Etotal =767.182 grad(E)=65.511 E(BOND)=271.340 E(ANGL)=355.530 | | E(IMPR)=63.863 E(VDW )=11.933 E(CDIH)=40.254 E(NOE )=24.262 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1610.300 E(kin)=783.531 temperature=977.176 | | Etotal =826.769 grad(E)=68.963 E(BOND)=284.399 E(ANGL)=381.008 | | E(IMPR)=87.855 E(VDW )=11.990 E(CDIH)=42.195 E(NOE )=19.323 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1630.609 E(kin)=838.100 temperature=1045.232 | | Etotal =792.508 grad(E)=67.043 E(BOND)=252.805 E(ANGL)=393.511 | | E(IMPR)=70.961 E(VDW )=12.664 E(CDIH)=50.841 E(NOE )=11.726 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1623.791 E(kin)=807.707 temperature=1007.328 | | Etotal =816.084 grad(E)=67.175 E(BOND)=265.540 E(ANGL)=392.451 | | E(IMPR)=82.964 E(VDW )=13.963 E(CDIH)=42.629 E(NOE )=18.537 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1612.097 E(kin)=849.261 temperature=1059.151 | | Etotal =762.836 grad(E)=64.145 E(BOND)=253.657 E(ANGL)=370.666 | | E(IMPR)=62.342 E(VDW )=16.034 E(CDIH)=43.907 E(NOE )=16.229 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1594.096 E(kin)=811.010 temperature=1011.447 | | Etotal =783.086 grad(E)=69.981 E(BOND)=264.631 E(ANGL)=362.083 | | E(IMPR)=89.104 E(VDW )=16.846 E(CDIH)=42.329 E(NOE )=8.092 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1571.749 E(kin)=776.050 temperature=967.846 | | Etotal =795.699 grad(E)=64.595 E(BOND)=265.462 E(ANGL)=385.130 | | E(IMPR)=76.837 E(VDW )=17.497 E(CDIH)=37.253 E(NOE )=13.520 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1623.771 E(kin)=823.943 temperature=1027.576 | | Etotal =799.828 grad(E)=67.357 E(BOND)=276.775 E(ANGL)=387.148 | | E(IMPR)=69.152 E(VDW )=16.801 E(CDIH)=29.986 E(NOE )=19.967 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1615.135 E(kin)=813.954 temperature=1015.118 | | Etotal =801.181 grad(E)=67.143 E(BOND)=275.350 E(ANGL)=364.769 | | E(IMPR)=95.763 E(VDW )=17.446 E(CDIH)=29.864 E(NOE )=17.989 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1594.335 E(kin)=796.093 temperature=992.843 | | Etotal =798.242 grad(E)=68.045 E(BOND)=312.079 E(ANGL)=355.660 | | E(IMPR)=73.791 E(VDW )=18.315 E(CDIH)=28.681 E(NOE )=9.716 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1582.498 E(kin)=788.816 temperature=983.768 | | Etotal =793.682 grad(E)=65.083 E(BOND)=238.606 E(ANGL)=411.441 | | E(IMPR)=79.555 E(VDW )=20.499 E(CDIH)=32.672 E(NOE )=10.908 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1612.063 E(kin)=808.528 temperature=1008.351 | | Etotal =803.536 grad(E)=64.877 E(BOND)=267.451 E(ANGL)=386.834 | | E(IMPR)=87.143 E(VDW )=21.651 E(CDIH)=33.896 E(NOE )=6.561 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1625.072 E(kin)=820.422 temperature=1023.185 | | Etotal =804.650 grad(E)=65.906 E(BOND)=256.976 E(ANGL)=382.957 | | E(IMPR)=85.101 E(VDW )=22.148 E(CDIH)=30.755 E(NOE )=26.713 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1611.312 E(kin)=805.892 temperature=1005.064 | | Etotal =805.420 grad(E)=64.976 E(BOND)=257.237 E(ANGL)=395.745 | | E(IMPR)=71.135 E(VDW )=23.804 E(CDIH)=31.566 E(NOE )=25.933 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1616.594 E(kin)=774.703 temperature=966.167 | | Etotal =841.891 grad(E)=67.844 E(BOND)=295.921 E(ANGL)=384.146 | | E(IMPR)=78.017 E(VDW )=27.076 E(CDIH)=34.252 E(NOE )=22.479 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1625.884 E(kin)=836.124 temperature=1042.768 | | Etotal =789.760 grad(E)=62.554 E(BOND)=268.817 E(ANGL)=350.531 | | E(IMPR)=78.302 E(VDW )=25.185 E(CDIH)=40.234 E(NOE )=26.691 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1605.983 E(kin)=821.025 temperature=1023.937 | | Etotal =784.958 grad(E)=66.418 E(BOND)=259.857 E(ANGL)=369.788 | | E(IMPR)=73.390 E(VDW )=20.917 E(CDIH)=40.684 E(NOE )=20.322 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1633.697 E(kin)=824.214 temperature=1027.914 | | Etotal =809.483 grad(E)=63.541 E(BOND)=267.055 E(ANGL)=396.812 | | E(IMPR)=70.904 E(VDW )=18.694 E(CDIH)=30.126 E(NOE )=25.892 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1594.214 E(kin)=838.052 temperature=1045.172 | | Etotal =756.162 grad(E)=64.718 E(BOND)=295.868 E(ANGL)=292.500 | | E(IMPR)=93.240 E(VDW )=17.410 E(CDIH)=29.549 E(NOE )=27.594 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1586.244 E(kin)=816.504 temperature=1018.299 | | Etotal =769.740 grad(E)=64.731 E(BOND)=274.532 E(ANGL)=359.133 | | E(IMPR)=70.744 E(VDW )=16.354 E(CDIH)=33.708 E(NOE )=15.269 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1575.190 E(kin)=820.877 temperature=1023.753 | | Etotal =754.312 grad(E)=66.614 E(BOND)=285.168 E(ANGL)=329.204 | | E(IMPR)=68.893 E(VDW )=16.602 E(CDIH)=36.660 E(NOE )=17.784 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1584.790 E(kin)=785.780 temperature=979.981 | | Etotal =799.010 grad(E)=67.111 E(BOND)=260.460 E(ANGL)=403.005 | | E(IMPR)=64.716 E(VDW )=17.286 E(CDIH)=41.617 E(NOE )=11.925 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1572.801 E(kin)=773.837 temperature=965.087 | | Etotal =798.964 grad(E)=68.157 E(BOND)=300.236 E(ANGL)=354.342 | | E(IMPR)=82.303 E(VDW )=16.775 E(CDIH)=34.676 E(NOE )=10.632 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1609.959 E(kin)=800.193 temperature=997.956 | | Etotal =809.766 grad(E)=71.373 E(BOND)=320.601 E(ANGL)=360.313 | | E(IMPR)=69.458 E(VDW )=17.177 E(CDIH)=29.239 E(NOE )=12.979 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1604.978 E(kin)=821.542 temperature=1024.582 | | Etotal =783.437 grad(E)=64.579 E(BOND)=290.506 E(ANGL)=351.628 | | E(IMPR)=73.669 E(VDW )=17.601 E(CDIH)=29.854 E(NOE )=20.179 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1595.451 E(kin)=785.540 temperature=979.682 | | Etotal =809.911 grad(E)=69.578 E(BOND)=305.271 E(ANGL)=369.738 | | E(IMPR)=68.950 E(VDW )=16.900 E(CDIH)=31.443 E(NOE )=17.609 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1587.699 E(kin)=841.161 temperature=1049.050 | | Etotal =746.537 grad(E)=62.217 E(BOND)=243.375 E(ANGL)=350.272 | | E(IMPR)=72.609 E(VDW )=18.687 E(CDIH)=30.166 E(NOE )=31.428 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1620.200 E(kin)=821.892 temperature=1025.018 | | Etotal =798.308 grad(E)=65.729 E(BOND)=288.362 E(ANGL)=364.716 | | E(IMPR)=70.037 E(VDW )=18.403 E(CDIH)=38.799 E(NOE )=17.991 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1605.806 E(kin)=815.869 temperature=1017.506 | | Etotal =789.938 grad(E)=65.979 E(BOND)=237.906 E(ANGL)=393.319 | | E(IMPR)=95.080 E(VDW )=19.402 E(CDIH)=31.263 E(NOE )=12.967 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1593.872 E(kin)=773.500 temperature=964.667 | | Etotal =820.372 grad(E)=64.308 E(BOND)=294.299 E(ANGL)=379.909 | | E(IMPR)=76.363 E(VDW )=18.042 E(CDIH)=29.174 E(NOE )=22.585 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1629.170 E(kin)=816.035 temperature=1017.714 | | Etotal =813.135 grad(E)=68.683 E(BOND)=287.274 E(ANGL)=362.884 | | E(IMPR)=91.784 E(VDW )=17.415 E(CDIH)=31.614 E(NOE )=22.163 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1618.867 E(kin)=766.744 temperature=956.241 | | Etotal =852.123 grad(E)=66.759 E(BOND)=289.947 E(ANGL)=396.109 | | E(IMPR)=100.875 E(VDW )=16.273 E(CDIH)=26.342 E(NOE )=22.577 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1607.101 E(kin)=793.442 temperature=989.537 | | Etotal =813.659 grad(E)=68.699 E(BOND)=293.972 E(ANGL)=363.444 | | E(IMPR)=85.342 E(VDW )=17.857 E(CDIH)=26.096 E(NOE )=26.949 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1617.011 E(kin)=825.194 temperature=1029.136 | | Etotal =791.817 grad(E)=64.919 E(BOND)=255.275 E(ANGL)=393.806 | | E(IMPR)=67.046 E(VDW )=18.895 E(CDIH)=35.457 E(NOE )=21.339 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2959.928 E(kin)=788.300 temperature=983.124 | | Etotal =2171.628 grad(E)=162.770 E(BOND)=268.659 E(ANGL)=1024.276 | | E(IMPR)=808.127 E(VDW )=20.749 E(CDIH)=34.038 E(NOE )=15.779 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1866.036 E(kin)=795.992 temperature=992.717 | | Etotal =1070.044 grad(E)=113.996 E(BOND)=342.607 E(ANGL)=454.850 | | E(IMPR)=185.770 E(VDW )=20.134 E(CDIH)=30.941 E(NOE )=35.743 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1788.355 E(kin)=861.192 temperature=1074.031 | | Etotal =927.163 grad(E)=107.035 E(BOND)=274.182 E(ANGL)=396.400 | | E(IMPR)=168.909 E(VDW )=19.417 E(CDIH)=38.463 E(NOE )=29.793 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1784.361 E(kin)=846.887 temperature=1056.190 | | Etotal =937.474 grad(E)=110.985 E(BOND)=278.642 E(ANGL)=385.540 | | E(IMPR)=187.470 E(VDW )=19.085 E(CDIH)=38.007 E(NOE )=28.731 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1739.112 E(kin)=809.656 temperature=1009.758 | | Etotal =929.456 grad(E)=106.971 E(BOND)=313.575 E(ANGL)=423.937 | | E(IMPR)=124.520 E(VDW )=18.697 E(CDIH)=32.304 E(NOE )=16.422 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1740.737 E(kin)=812.183 temperature=1012.909 | | Etotal =928.555 grad(E)=106.279 E(BOND)=345.151 E(ANGL)=384.587 | | E(IMPR)=127.057 E(VDW )=18.354 E(CDIH)=32.975 E(NOE )=20.431 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1774.202 E(kin)=776.764 temperature=968.737 | | Etotal =997.438 grad(E)=112.482 E(BOND)=279.059 E(ANGL)=472.147 | | E(IMPR)=169.006 E(VDW )=18.111 E(CDIH)=36.586 E(NOE )=22.530 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1747.592 E(kin)=796.000 temperature=992.728 | | Etotal =951.592 grad(E)=107.072 E(BOND)=325.868 E(ANGL)=415.895 | | E(IMPR)=140.312 E(VDW )=17.756 E(CDIH)=28.970 E(NOE )=22.791 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1760.239 E(kin)=785.227 temperature=979.292 | | Etotal =975.012 grad(E)=109.588 E(BOND)=324.342 E(ANGL)=415.865 | | E(IMPR)=154.262 E(VDW )=16.522 E(CDIH)=31.696 E(NOE )=32.325 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1723.700 E(kin)=795.619 temperature=992.252 | | Etotal =928.081 grad(E)=101.966 E(BOND)=308.998 E(ANGL)=412.050 | | E(IMPR)=139.476 E(VDW )=15.575 E(CDIH)=36.081 E(NOE )=15.901 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1716.508 E(kin)=812.191 temperature=1012.920 | | Etotal =904.317 grad(E)=97.982 E(BOND)=270.908 E(ANGL)=443.419 | | E(IMPR)=117.911 E(VDW )=15.708 E(CDIH)=36.199 E(NOE )=20.172 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1705.118 E(kin)=796.659 temperature=993.549 | | Etotal =908.459 grad(E)=103.723 E(BOND)=271.536 E(ANGL)=462.011 | | E(IMPR)=111.278 E(VDW )=14.637 E(CDIH)=30.227 E(NOE )=18.770 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1710.601 E(kin)=796.941 temperature=993.901 | | Etotal =913.660 grad(E)=104.498 E(BOND)=280.794 E(ANGL)=467.128 | | E(IMPR)=104.973 E(VDW )=14.637 E(CDIH)=26.887 E(NOE )=19.242 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1704.769 E(kin)=785.772 temperature=979.971 | | Etotal =918.997 grad(E)=101.427 E(BOND)=324.622 E(ANGL)=409.154 | | E(IMPR)=118.341 E(VDW )=15.479 E(CDIH)=26.914 E(NOE )=24.487 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1717.895 E(kin)=786.166 temperature=980.462 | | Etotal =931.729 grad(E)=102.478 E(BOND)=311.944 E(ANGL)=411.076 | | E(IMPR)=139.683 E(VDW )=16.089 E(CDIH)=30.400 E(NOE )=22.538 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1716.718 E(kin)=806.347 temperature=1005.632 | | Etotal =910.371 grad(E)=103.308 E(BOND)=276.628 E(ANGL)=446.421 | | E(IMPR)=126.637 E(VDW )=17.038 E(CDIH)=33.936 E(NOE )=9.711 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1733.383 E(kin)=818.682 temperature=1021.015 | | Etotal =914.701 grad(E)=102.510 E(BOND)=279.119 E(ANGL)=436.921 | | E(IMPR)=134.923 E(VDW )=15.596 E(CDIH)=32.571 E(NOE )=15.571 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1724.163 E(kin)=784.551 temperature=978.449 | | Etotal =939.611 grad(E)=100.525 E(BOND)=318.050 E(ANGL)=439.904 | | E(IMPR)=117.855 E(VDW )=16.504 E(CDIH)=33.931 E(NOE )=13.368 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1724.051 E(kin)=831.917 temperature=1037.521 | | Etotal =892.134 grad(E)=101.959 E(BOND)=278.344 E(ANGL)=429.248 | | E(IMPR)=116.209 E(VDW )=16.298 E(CDIH)=31.939 E(NOE )=20.095 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1735.959 E(kin)=785.768 temperature=979.967 | | Etotal =950.191 grad(E)=103.505 E(BOND)=263.341 E(ANGL)=474.402 | | E(IMPR)=150.775 E(VDW )=15.461 E(CDIH)=29.288 E(NOE )=16.924 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1726.463 E(kin)=811.632 temperature=1012.222 | | Etotal =914.832 grad(E)=108.063 E(BOND)=309.352 E(ANGL)=407.593 | | E(IMPR)=135.353 E(VDW )=14.539 E(CDIH)=29.599 E(NOE )=18.395 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1717.208 E(kin)=731.576 temperature=912.381 | | Etotal =985.632 grad(E)=105.199 E(BOND)=333.172 E(ANGL)=448.467 | | E(IMPR)=142.348 E(VDW )=14.422 E(CDIH)=29.179 E(NOE )=18.043 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1734.321 E(kin)=811.768 temperature=1012.392 | | Etotal =922.554 grad(E)=100.446 E(BOND)=284.013 E(ANGL)=430.221 | | E(IMPR)=129.449 E(VDW )=13.801 E(CDIH)=26.425 E(NOE )=38.645 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1720.909 E(kin)=828.776 temperature=1033.603 | | Etotal =892.134 grad(E)=102.037 E(BOND)=249.723 E(ANGL)=425.822 | | E(IMPR)=150.757 E(VDW )=13.796 E(CDIH)=27.907 E(NOE )=24.129 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1742.375 E(kin)=775.271 temperature=966.875 | | Etotal =967.104 grad(E)=106.243 E(BOND)=322.065 E(ANGL)=430.582 | | E(IMPR)=136.855 E(VDW )=15.230 E(CDIH)=45.897 E(NOE )=16.475 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1722.746 E(kin)=847.111 temperature=1056.470 | | Etotal =875.635 grad(E)=98.910 E(BOND)=294.294 E(ANGL)=383.573 | | E(IMPR)=129.570 E(VDW )=14.268 E(CDIH)=35.879 E(NOE )=18.052 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1734.031 E(kin)=837.733 temperature=1044.774 | | Etotal =896.298 grad(E)=100.201 E(BOND)=290.852 E(ANGL)=421.968 | | E(IMPR)=122.818 E(VDW )=12.707 E(CDIH)=28.192 E(NOE )=19.762 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1714.305 E(kin)=801.327 temperature=999.370 | | Etotal =912.978 grad(E)=100.667 E(BOND)=299.369 E(ANGL)=433.370 | | E(IMPR)=111.727 E(VDW )=14.050 E(CDIH)=34.054 E(NOE )=20.408 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1744.382 E(kin)=763.518 temperature=952.217 | | Etotal =980.864 grad(E)=105.520 E(BOND)=306.781 E(ANGL)=453.819 | | E(IMPR)=149.609 E(VDW )=13.887 E(CDIH)=37.636 E(NOE )=19.132 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1705.195 E(kin)=828.961 temperature=1033.834 | | Etotal =876.234 grad(E)=97.877 E(BOND)=281.723 E(ANGL)=410.518 | | E(IMPR)=119.556 E(VDW )=13.992 E(CDIH)=28.086 E(NOE )=22.360 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1700.198 E(kin)=826.719 temperature=1031.038 | | Etotal =873.479 grad(E)=96.625 E(BOND)=284.242 E(ANGL)=420.060 | | E(IMPR)=103.986 E(VDW )=13.837 E(CDIH)=18.105 E(NOE )=33.248 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1708.183 E(kin)=779.947 temperature=972.706 | | Etotal =928.236 grad(E)=100.628 E(BOND)=293.706 E(ANGL)=425.810 | | E(IMPR)=149.018 E(VDW )=15.572 E(CDIH)=26.418 E(NOE )=17.712 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1725.213 E(kin)=795.269 temperature=991.815 | | Etotal =929.945 grad(E)=98.623 E(BOND)=310.126 E(ANGL)=434.708 | | E(IMPR)=118.123 E(VDW )=15.282 E(CDIH)=35.646 E(NOE )=16.061 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1725.083 E(kin)=821.560 temperature=1024.604 | | Etotal =903.523 grad(E)=99.765 E(BOND)=303.104 E(ANGL)=405.405 | | E(IMPR)=133.289 E(VDW )=13.430 E(CDIH)=27.514 E(NOE )=20.781 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1737.676 E(kin)=785.009 temperature=979.020 | | Etotal =952.667 grad(E)=104.194 E(BOND)=288.713 E(ANGL)=470.226 | | E(IMPR)=128.038 E(VDW )=12.627 E(CDIH)=23.553 E(NOE )=29.511 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1714.045 E(kin)=825.832 temperature=1029.932 | | Etotal =888.213 grad(E)=99.442 E(BOND)=264.023 E(ANGL)=443.571 | | E(IMPR)=115.229 E(VDW )=13.684 E(CDIH)=33.016 E(NOE )=18.690 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1733.107 E(kin)=799.531 temperature=997.131 | | Etotal =933.576 grad(E)=104.506 E(BOND)=281.078 E(ANGL)=442.070 | | E(IMPR)=150.339 E(VDW )=14.479 E(CDIH)=29.936 E(NOE )=15.673 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1720.688 E(kin)=814.750 temperature=1016.111 | | Etotal =905.938 grad(E)=103.644 E(BOND)=305.282 E(ANGL)=409.986 | | E(IMPR)=120.892 E(VDW )=14.997 E(CDIH)=26.816 E(NOE )=27.965 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1709.031 E(kin)=799.333 temperature=996.884 | | Etotal =909.698 grad(E)=100.911 E(BOND)=322.191 E(ANGL)=404.916 | | E(IMPR)=115.795 E(VDW )=15.000 E(CDIH)=27.801 E(NOE )=23.995 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1723.138 E(kin)=796.034 temperature=992.770 | | Etotal =927.104 grad(E)=106.902 E(BOND)=281.324 E(ANGL)=441.607 | | E(IMPR)=139.040 E(VDW )=14.124 E(CDIH)=28.520 E(NOE )=22.489 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1716.033 E(kin)=835.021 temperature=1041.392 | | Etotal =881.012 grad(E)=100.862 E(BOND)=279.326 E(ANGL)=401.912 | | E(IMPR)=135.055 E(VDW )=14.026 E(CDIH)=32.253 E(NOE )=18.440 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1735.136 E(kin)=757.363 temperature=944.541 | | Etotal =977.773 grad(E)=109.535 E(BOND)=348.578 E(ANGL)=432.521 | | E(IMPR)=129.573 E(VDW )=14.210 E(CDIH)=36.372 E(NOE )=16.519 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1735.850 E(kin)=772.374 temperature=963.262 | | Etotal =963.476 grad(E)=101.853 E(BOND)=299.458 E(ANGL)=490.845 | | E(IMPR)=101.184 E(VDW )=14.228 E(CDIH)=40.834 E(NOE )=16.927 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1722.169 E(kin)=824.327 temperature=1028.055 | | Etotal =897.842 grad(E)=98.263 E(BOND)=284.587 E(ANGL)=415.652 | | E(IMPR)=123.292 E(VDW )=14.283 E(CDIH)=37.087 E(NOE )=22.941 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1731.990 E(kin)=813.405 temperature=1014.433 | | Etotal =918.585 grad(E)=103.210 E(BOND)=305.053 E(ANGL)=414.665 | | E(IMPR)=126.104 E(VDW )=14.446 E(CDIH)=36.298 E(NOE )=22.019 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1732.230 E(kin)=781.476 temperature=974.614 | | Etotal =950.754 grad(E)=107.066 E(BOND)=310.394 E(ANGL)=464.228 | | E(IMPR)=107.650 E(VDW )=13.827 E(CDIH)=30.037 E(NOE )=24.619 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1719.983 E(kin)=788.191 temperature=982.989 | | Etotal =931.792 grad(E)=103.850 E(BOND)=293.528 E(ANGL)=454.854 | | E(IMPR)=120.220 E(VDW )=14.780 E(CDIH)=28.890 E(NOE )=19.520 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1718.263 E(kin)=814.177 temperature=1015.397 | | Etotal =904.086 grad(E)=101.792 E(BOND)=308.047 E(ANGL)=417.428 | | E(IMPR)=116.115 E(VDW )=16.800 E(CDIH)=30.486 E(NOE )=15.210 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1720.736 E(kin)=820.827 temperature=1023.691 | | Etotal =899.909 grad(E)=99.478 E(BOND)=296.835 E(ANGL)=419.494 | | E(IMPR)=115.728 E(VDW )=16.678 E(CDIH)=31.460 E(NOE )=19.714 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1715.525 E(kin)=826.910 temperature=1031.277 | | Etotal =888.615 grad(E)=100.398 E(BOND)=319.091 E(ANGL)=383.661 | | E(IMPR)=121.465 E(VDW )=16.716 E(CDIH)=31.227 E(NOE )=16.455 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1706.506 E(kin)=812.675 temperature=1013.524 | | Etotal =893.831 grad(E)=99.138 E(BOND)=347.881 E(ANGL)=365.633 | | E(IMPR)=113.976 E(VDW )=16.006 E(CDIH)=34.571 E(NOE )=15.764 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1730.097 E(kin)=800.699 temperature=998.588 | | Etotal =929.397 grad(E)=105.981 E(BOND)=304.051 E(ANGL)=463.274 | | E(IMPR)=95.007 E(VDW )=15.811 E(CDIH)=31.451 E(NOE )=19.804 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1737.442 E(kin)=764.910 temperature=953.954 | | Etotal =972.532 grad(E)=107.553 E(BOND)=351.858 E(ANGL)=422.039 | | E(IMPR)=132.888 E(VDW )=15.406 E(CDIH)=32.077 E(NOE )=18.263 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1742.019 E(kin)=815.411 temperature=1016.936 | | Etotal =926.608 grad(E)=104.752 E(BOND)=297.410 E(ANGL)=431.889 | | E(IMPR)=126.817 E(VDW )=16.481 E(CDIH)=37.544 E(NOE )=16.467 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1738.583 E(kin)=815.566 temperature=1017.129 | | Etotal =923.017 grad(E)=103.458 E(BOND)=300.777 E(ANGL)=440.175 | | E(IMPR)=102.124 E(VDW )=16.775 E(CDIH)=31.749 E(NOE )=31.416 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1727.210 E(kin)=808.961 temperature=1008.892 | | Etotal =918.248 grad(E)=102.315 E(BOND)=277.676 E(ANGL)=426.304 | | E(IMPR)=145.175 E(VDW )=18.137 E(CDIH)=32.407 E(NOE )=18.549 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1731.531 E(kin)=827.715 temperature=1032.281 | | Etotal =903.816 grad(E)=102.781 E(BOND)=285.395 E(ANGL)=444.755 | | E(IMPR)=105.411 E(VDW )=16.235 E(CDIH)=35.346 E(NOE )=16.673 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1712.136 E(kin)=795.833 temperature=992.519 | | Etotal =916.303 grad(E)=101.234 E(BOND)=293.288 E(ANGL)=435.671 | | E(IMPR)=128.344 E(VDW )=15.580 E(CDIH)=29.836 E(NOE )=13.584 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1705.718 E(kin)=813.622 temperature=1014.704 | | Etotal =892.096 grad(E)=100.910 E(BOND)=330.860 E(ANGL)=359.475 | | E(IMPR)=133.053 E(VDW )=14.357 E(CDIH)=36.788 E(NOE )=17.563 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1741.346 E(kin)=773.738 temperature=964.963 | | Etotal =967.608 grad(E)=109.319 E(BOND)=310.069 E(ANGL)=455.977 | | E(IMPR)=135.524 E(VDW )=14.602 E(CDIH)=37.978 E(NOE )=13.459 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1723.200 E(kin)=820.289 temperature=1023.020 | | Etotal =902.911 grad(E)=103.653 E(BOND)=294.763 E(ANGL)=406.253 | | E(IMPR)=136.726 E(VDW )=14.896 E(CDIH)=34.486 E(NOE )=15.786 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1710.157 E(kin)=794.924 temperature=991.385 | | Etotal =915.233 grad(E)=96.752 E(BOND)=286.576 E(ANGL)=460.661 | | E(IMPR)=105.870 E(VDW )=15.116 E(CDIH)=31.233 E(NOE )=15.776 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1716.129 E(kin)=799.681 temperature=997.319 | | Etotal =916.447 grad(E)=103.420 E(BOND)=306.064 E(ANGL)=429.948 | | E(IMPR)=118.091 E(VDW )=16.113 E(CDIH)=26.305 E(NOE )=19.925 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1707.233 E(kin)=838.424 temperature=1045.636 | | Etotal =868.810 grad(E)=96.455 E(BOND)=280.626 E(ANGL)=423.218 | | E(IMPR)=100.712 E(VDW )=15.598 E(CDIH)=26.236 E(NOE )=22.419 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1703.623 E(kin)=798.967 temperature=996.428 | | Etotal =904.655 grad(E)=101.086 E(BOND)=282.048 E(ANGL)=443.735 | | E(IMPR)=119.344 E(VDW )=15.783 E(CDIH)=25.056 E(NOE )=18.689 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1717.429 E(kin)=816.830 temperature=1018.705 | | Etotal =900.599 grad(E)=105.746 E(BOND)=326.417 E(ANGL)=418.216 | | E(IMPR)=105.462 E(VDW )=15.158 E(CDIH)=22.724 E(NOE )=12.622 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1719.551 E(kin)=766.851 temperature=956.374 | | Etotal =952.700 grad(E)=106.990 E(BOND)=304.789 E(ANGL)=479.536 | | E(IMPR)=107.796 E(VDW )=15.453 E(CDIH)=31.480 E(NOE )=13.646 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1712.764 E(kin)=801.802 temperature=999.963 | | Etotal =910.962 grad(E)=97.651 E(BOND)=321.726 E(ANGL)=416.955 | | E(IMPR)=100.794 E(VDW )=16.905 E(CDIH)=40.872 E(NOE )=13.710 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1735.044 E(kin)=806.670 temperature=1006.034 | | Etotal =928.374 grad(E)=100.027 E(BOND)=344.918 E(ANGL)=393.907 | | E(IMPR)=110.241 E(VDW )=15.679 E(CDIH)=48.596 E(NOE )=15.033 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1740.237 E(kin)=801.006 temperature=998.971 | | Etotal =939.231 grad(E)=102.669 E(BOND)=357.026 E(ANGL)=397.961 | | E(IMPR)=111.959 E(VDW )=14.742 E(CDIH)=40.222 E(NOE )=17.320 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1707.994 E(kin)=808.708 temperature=1008.576 | | Etotal =899.286 grad(E)=99.720 E(BOND)=315.834 E(ANGL)=395.990 | | E(IMPR)=120.303 E(VDW )=14.671 E(CDIH)=32.484 E(NOE )=20.003 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1718.621 E(kin)=848.782 temperature=1058.554 | | Etotal =869.839 grad(E)=102.237 E(BOND)=339.820 E(ANGL)=379.002 | | E(IMPR)=89.941 E(VDW )=13.252 E(CDIH)=27.602 E(NOE )=20.223 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1723.733 E(kin)=825.717 temperature=1029.789 | | Etotal =898.016 grad(E)=102.122 E(BOND)=253.201 E(ANGL)=466.278 | | E(IMPR)=111.284 E(VDW )=13.600 E(CDIH)=29.243 E(NOE )=24.410 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1717.207 E(kin)=772.499 temperature=963.418 | | Etotal =944.708 grad(E)=103.385 E(BOND)=313.327 E(ANGL)=478.384 | | E(IMPR)=93.129 E(VDW )=14.416 E(CDIH)=26.314 E(NOE )=19.138 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1752.989 E(kin)=798.801 temperature=996.221 | | Etotal =954.188 grad(E)=110.292 E(BOND)=354.752 E(ANGL)=430.350 | | E(IMPR)=105.383 E(VDW )=14.419 E(CDIH)=24.943 E(NOE )=24.341 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1692.297 E(kin)=830.818 temperature=1036.150 | | Etotal =861.479 grad(E)=99.157 E(BOND)=322.371 E(ANGL)=379.232 | | E(IMPR)=100.890 E(VDW )=13.164 E(CDIH)=33.147 E(NOE )=12.674 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1726.684 E(kin)=809.021 temperature=1008.967 | | Etotal =917.662 grad(E)=100.015 E(BOND)=336.102 E(ANGL)=425.145 | | E(IMPR)=90.565 E(VDW )=13.152 E(CDIH)=30.337 E(NOE )=22.362 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1721.502 E(kin)=804.816 temperature=1003.722 | | Etotal =916.686 grad(E)=102.198 E(BOND)=301.521 E(ANGL)=451.400 | | E(IMPR)=99.534 E(VDW )=12.915 E(CDIH)=32.577 E(NOE )=18.738 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1729.993 E(kin)=821.286 temperature=1024.262 | | Etotal =908.707 grad(E)=101.461 E(BOND)=304.737 E(ANGL)=420.309 | | E(IMPR)=117.747 E(VDW )=14.673 E(CDIH)=35.843 E(NOE )=15.397 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1738.892 E(kin)=789.685 temperature=984.851 | | Etotal =949.208 grad(E)=103.792 E(BOND)=328.058 E(ANGL)=459.830 | | E(IMPR)=92.081 E(VDW )=13.634 E(CDIH)=34.250 E(NOE )=21.355 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1742.367 E(kin)=776.722 temperature=968.685 | | Etotal =965.645 grad(E)=107.989 E(BOND)=363.644 E(ANGL)=445.140 | | E(IMPR)=98.651 E(VDW )=13.550 E(CDIH)=29.791 E(NOE )=14.869 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1721.795 E(kin)=807.883 temperature=1007.547 | | Etotal =913.911 grad(E)=102.188 E(BOND)=286.779 E(ANGL)=461.946 | | E(IMPR)=104.059 E(VDW )=13.805 E(CDIH)=27.467 E(NOE )=19.855 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1701.226 E(kin)=810.900 temperature=1011.310 | | Etotal =890.326 grad(E)=101.458 E(BOND)=312.053 E(ANGL)=419.004 | | E(IMPR)=100.348 E(VDW )=13.416 E(CDIH)=27.251 E(NOE )=18.254 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1691.637 E(kin)=803.519 temperature=1002.105 | | Etotal =888.117 grad(E)=101.616 E(BOND)=310.875 E(ANGL)=410.187 | | E(IMPR)=105.914 E(VDW )=13.843 E(CDIH)=26.526 E(NOE )=20.772 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1722.234 E(kin)=834.670 temperature=1040.955 | | Etotal =887.563 grad(E)=107.608 E(BOND)=286.845 E(ANGL)=417.823 | | E(IMPR)=121.757 E(VDW )=14.819 E(CDIH)=22.471 E(NOE )=23.848 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1727.071 E(kin)=824.706 temperature=1028.528 | | Etotal =902.365 grad(E)=101.005 E(BOND)=282.675 E(ANGL)=426.743 | | E(IMPR)=127.701 E(VDW )=15.535 E(CDIH)=24.314 E(NOE )=25.398 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1694.429 E(kin)=807.036 temperature=1006.490 | | Etotal =887.393 grad(E)=102.304 E(BOND)=301.849 E(ANGL)=425.631 | | E(IMPR)=107.689 E(VDW )=15.283 E(CDIH)=23.340 E(NOE )=13.600 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1703.337 E(kin)=832.954 temperature=1038.814 | | Etotal =870.384 grad(E)=97.983 E(BOND)=244.764 E(ANGL)=453.847 | | E(IMPR)=112.603 E(VDW )=15.509 E(CDIH)=28.964 E(NOE )=14.696 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1741.000 E(kin)=803.282 temperature=1001.808 | | Etotal =937.719 grad(E)=104.464 E(BOND)=280.607 E(ANGL)=491.474 | | E(IMPR)=93.317 E(VDW )=15.754 E(CDIH)=35.379 E(NOE )=21.188 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1744.157 E(kin)=784.504 temperature=978.389 | | Etotal =959.653 grad(E)=105.422 E(BOND)=322.321 E(ANGL)=462.709 | | E(IMPR)=108.083 E(VDW )=16.275 E(CDIH)=34.763 E(NOE )=15.503 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1733.072 E(kin)=774.423 temperature=965.818 | | Etotal =958.649 grad(E)=108.134 E(BOND)=340.405 E(ANGL)=437.534 | | E(IMPR)=119.271 E(VDW )=16.620 E(CDIH)=33.973 E(NOE )=10.845 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1718.853 E(kin)=814.194 temperature=1015.418 | | Etotal =904.659 grad(E)=102.907 E(BOND)=290.689 E(ANGL)=472.010 | | E(IMPR)=90.993 E(VDW )=15.929 E(CDIH)=24.288 E(NOE )=10.750 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1712.670 E(kin)=836.739 temperature=1043.534 | | Etotal =875.931 grad(E)=99.325 E(BOND)=280.752 E(ANGL)=417.194 | | E(IMPR)=106.395 E(VDW )=18.499 E(CDIH)=24.836 E(NOE )=28.256 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1736.850 E(kin)=752.518 temperature=938.499 | | Etotal =984.332 grad(E)=108.854 E(BOND)=320.852 E(ANGL)=467.786 | | E(IMPR)=129.456 E(VDW )=19.379 E(CDIH)=25.093 E(NOE )=21.766 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1717.614 E(kin)=781.151 temperature=974.208 | | Etotal =936.463 grad(E)=108.352 E(BOND)=353.668 E(ANGL)=411.331 | | E(IMPR)=113.716 E(VDW )=19.192 E(CDIH)=26.261 E(NOE )=12.296 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1713.207 E(kin)=837.212 temperature=1044.125 | | Etotal =875.995 grad(E)=105.838 E(BOND)=308.559 E(ANGL)=406.716 | | E(IMPR)=99.591 E(VDW )=19.135 E(CDIH)=30.536 E(NOE )=11.460 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1749.006 E(kin)=757.244 temperature=944.393 | | Etotal =991.762 grad(E)=108.450 E(BOND)=300.727 E(ANGL)=481.408 | | E(IMPR)=137.481 E(VDW )=20.000 E(CDIH)=37.062 E(NOE )=15.083 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1745.694 E(kin)=774.000 temperature=965.290 | | Etotal =971.694 grad(E)=104.625 E(BOND)=327.703 E(ANGL)=460.880 | | E(IMPR)=108.672 E(VDW )=20.902 E(CDIH)=38.698 E(NOE )=14.839 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1746.726 E(kin)=783.551 temperature=977.202 | | Etotal =963.175 grad(E)=102.779 E(BOND)=315.211 E(ANGL)=452.835 | | E(IMPR)=121.007 E(VDW )=21.990 E(CDIH)=34.480 E(NOE )=17.653 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1743.925 E(kin)=850.069 temperature=1060.160 | | Etotal =893.856 grad(E)=97.863 E(BOND)=265.401 E(ANGL)=434.156 | | E(IMPR)=117.321 E(VDW )=22.724 E(CDIH)=31.462 E(NOE )=22.792 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1748.036 E(kin)=819.516 temperature=1022.055 | | Etotal =928.520 grad(E)=102.236 E(BOND)=362.469 E(ANGL)=410.520 | | E(IMPR)=82.398 E(VDW )=21.412 E(CDIH)=30.379 E(NOE )=21.342 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1736.287 E(kin)=835.568 temperature=1042.075 | | Etotal =900.718 grad(E)=96.682 E(BOND)=291.825 E(ANGL)=433.708 | | E(IMPR)=102.817 E(VDW )=22.103 E(CDIH)=34.497 E(NOE )=15.769 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1726.584 E(kin)=824.415 temperature=1028.165 | | Etotal =902.169 grad(E)=102.061 E(BOND)=287.533 E(ANGL)=421.631 | | E(IMPR)=117.464 E(VDW )=19.972 E(CDIH)=29.931 E(NOE )=25.638 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1735.753 E(kin)=780.329 temperature=973.183 | | Etotal =955.424 grad(E)=102.968 E(BOND)=298.345 E(ANGL)=453.384 | | E(IMPR)=128.678 E(VDW )=19.872 E(CDIH)=33.085 E(NOE )=22.061 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1735.502 E(kin)=764.125 temperature=952.974 | | Etotal =971.377 grad(E)=103.090 E(BOND)=312.497 E(ANGL)=480.999 | | E(IMPR)=112.703 E(VDW )=18.546 E(CDIH)=33.784 E(NOE )=12.849 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1725.397 E(kin)=810.267 temperature=1010.520 | | Etotal =915.130 grad(E)=101.967 E(BOND)=281.248 E(ANGL)=471.518 | | E(IMPR)=98.138 E(VDW )=18.008 E(CDIH)=31.712 E(NOE )=14.505 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1759.776 E(kin)=807.523 temperature=1007.097 | | Etotal =952.253 grad(E)=103.346 E(BOND)=308.427 E(ANGL)=453.988 | | E(IMPR)=111.720 E(VDW )=17.329 E(CDIH)=30.788 E(NOE )=30.001 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1722.390 E(kin)=833.689 temperature=1039.731 | | Etotal =888.701 grad(E)=101.150 E(BOND)=305.517 E(ANGL)=428.938 | | E(IMPR)=96.384 E(VDW )=17.835 E(CDIH)=30.026 E(NOE )=10.001 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1723.008 E(kin)=841.121 temperature=1049.000 | | Etotal =881.887 grad(E)=99.217 E(BOND)=333.618 E(ANGL)=369.853 | | E(IMPR)=119.773 E(VDW )=17.293 E(CDIH)=30.347 E(NOE )=11.003 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1729.099 E(kin)=770.422 temperature=960.828 | | Etotal =958.677 grad(E)=101.425 E(BOND)=310.724 E(ANGL)=448.156 | | E(IMPR)=131.330 E(VDW )=15.972 E(CDIH)=22.834 E(NOE )=29.659 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1733.920 E(kin)=806.809 temperature=1006.207 | | Etotal =927.112 grad(E)=101.370 E(BOND)=315.126 E(ANGL)=422.815 | | E(IMPR)=124.671 E(VDW )=15.622 E(CDIH)=30.222 E(NOE )=18.656 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1738.217 E(kin)=818.602 temperature=1020.915 | | Etotal =919.615 grad(E)=105.226 E(BOND)=314.882 E(ANGL)=422.347 | | E(IMPR)=120.493 E(VDW )=14.591 E(CDIH)=28.817 E(NOE )=18.484 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1757.305 E(kin)=819.815 temperature=1022.427 | | Etotal =937.491 grad(E)=108.053 E(BOND)=305.370 E(ANGL)=430.322 | | E(IMPR)=139.167 E(VDW )=14.911 E(CDIH)=28.665 E(NOE )=19.055 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1718.319 E(kin)=794.513 temperature=990.872 | | Etotal =923.806 grad(E)=106.290 E(BOND)=284.772 E(ANGL)=427.199 | | E(IMPR)=152.633 E(VDW )=13.280 E(CDIH)=28.639 E(NOE )=17.285 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1720.980 E(kin)=841.099 temperature=1048.972 | | Etotal =879.881 grad(E)=100.389 E(BOND)=290.512 E(ANGL)=407.235 | | E(IMPR)=107.534 E(VDW )=12.576 E(CDIH)=24.012 E(NOE )=38.012 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1731.289 E(kin)=780.238 temperature=973.069 | | Etotal =951.051 grad(E)=106.545 E(BOND)=304.732 E(ANGL)=453.704 | | E(IMPR)=132.145 E(VDW )=12.880 E(CDIH)=23.496 E(NOE )=24.095 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1738.442 E(kin)=794.747 temperature=991.165 | | Etotal =943.695 grad(E)=108.964 E(BOND)=325.970 E(ANGL)=409.233 | | E(IMPR)=132.265 E(VDW )=13.209 E(CDIH)=30.096 E(NOE )=32.922 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1740.978 E(kin)=806.581 temperature=1005.923 | | Etotal =934.398 grad(E)=102.177 E(BOND)=308.256 E(ANGL)=462.790 | | E(IMPR)=92.472 E(VDW )=14.134 E(CDIH)=32.420 E(NOE )=24.325 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1712.121 E(kin)=776.269 temperature=968.120 | | Etotal =935.852 grad(E)=102.951 E(BOND)=330.965 E(ANGL)=422.512 | | E(IMPR)=107.683 E(VDW )=14.746 E(CDIH)=39.155 E(NOE )=20.791 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1762.034 E(kin)=825.022 temperature=1028.921 | | Etotal =937.012 grad(E)=103.877 E(BOND)=287.077 E(ANGL)=479.559 | | E(IMPR)=101.335 E(VDW )=15.588 E(CDIH)=40.513 E(NOE )=12.940 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1725.992 E(kin)=805.132 temperature=1004.116 | | Etotal =920.860 grad(E)=96.247 E(BOND)=303.565 E(ANGL)=439.269 | | E(IMPR)=102.702 E(VDW )=16.120 E(CDIH)=33.063 E(NOE )=26.142 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1726.113 E(kin)=771.337 temperature=961.969 | | Etotal =954.776 grad(E)=102.446 E(BOND)=336.438 E(ANGL)=464.921 | | E(IMPR)=95.749 E(VDW )=16.032 E(CDIH)=30.284 E(NOE )=11.352 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1744.137 E(kin)=841.550 temperature=1049.534 | | Etotal =902.587 grad(E)=103.764 E(BOND)=302.722 E(ANGL)=428.638 | | E(IMPR)=104.709 E(VDW )=17.619 E(CDIH)=28.175 E(NOE )=20.725 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1731.864 E(kin)=840.038 temperature=1047.649 | | Etotal =891.825 grad(E)=98.912 E(BOND)=273.543 E(ANGL)=434.431 | | E(IMPR)=117.065 E(VDW )=17.572 E(CDIH)=28.207 E(NOE )=21.007 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1723.903 E(kin)=821.637 temperature=1024.701 | | Etotal =902.266 grad(E)=97.834 E(BOND)=303.171 E(ANGL)=415.671 | | E(IMPR)=118.800 E(VDW )=15.893 E(CDIH)=28.190 E(NOE )=20.542 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1716.675 E(kin)=823.202 temperature=1026.652 | | Etotal =893.473 grad(E)=98.128 E(BOND)=313.675 E(ANGL)=420.349 | | E(IMPR)=103.378 E(VDW )=16.781 E(CDIH)=23.754 E(NOE )=15.535 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1690.862 E(kin)=819.431 temperature=1021.949 | | Etotal =871.431 grad(E)=101.235 E(BOND)=247.152 E(ANGL)=414.936 | | E(IMPR)=139.722 E(VDW )=17.424 E(CDIH)=35.150 E(NOE )=17.047 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1731.553 E(kin)=872.031 temperature=1087.549 | | Etotal =859.522 grad(E)=97.070 E(BOND)=262.764 E(ANGL)=413.237 | | E(IMPR)=116.107 E(VDW )=17.929 E(CDIH)=40.680 E(NOE )=8.805 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1746.910 E(kin)=787.348 temperature=981.937 | | Etotal =959.561 grad(E)=101.983 E(BOND)=299.780 E(ANGL)=475.713 | | E(IMPR)=115.233 E(VDW )=16.350 E(CDIH)=34.630 E(NOE )=17.855 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1708.140 E(kin)=846.300 temperature=1055.459 | | Etotal =861.840 grad(E)=98.333 E(BOND)=303.592 E(ANGL)=384.641 | | E(IMPR)=108.363 E(VDW )=16.095 E(CDIH)=30.239 E(NOE )=18.910 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1726.074 E(kin)=783.663 temperature=977.342 | | Etotal =942.410 grad(E)=103.707 E(BOND)=325.464 E(ANGL)=434.539 | | E(IMPR)=121.260 E(VDW )=16.178 E(CDIH)=24.701 E(NOE )=20.269 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1735.949 E(kin)=821.038 temperature=1023.953 | | Etotal =914.912 grad(E)=103.766 E(BOND)=332.059 E(ANGL)=403.778 | | E(IMPR)=116.539 E(VDW )=16.403 E(CDIH)=25.780 E(NOE )=20.353 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1745.822 E(kin)=824.006 temperature=1027.654 | | Etotal =921.817 grad(E)=100.652 E(BOND)=309.185 E(ANGL)=417.143 | | E(IMPR)=120.998 E(VDW )=16.900 E(CDIH)=31.950 E(NOE )=25.640 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1715.368 E(kin)=814.360 temperature=1015.624 | | Etotal =901.008 grad(E)=97.869 E(BOND)=300.510 E(ANGL)=431.536 | | E(IMPR)=113.787 E(VDW )=16.013 E(CDIH)=30.767 E(NOE )=8.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2955.487 E(kin)=766.691 temperature=956.174 | | Etotal =2188.796 grad(E)=120.533 E(BOND)=358.956 E(ANGL)=430.451 | | E(IMPR)=115.632 E(VDW )=9.899 E(CDIH)=1254.680 E(NOE )=19.178 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1458.733 E(kin)=776.884 temperature=968.887 | | Etotal =681.849 grad(E)=78.019 E(BOND)=181.309 E(ANGL)=313.276 | | E(IMPR)=92.161 E(VDW )=23.635 E(CDIH)=46.470 E(NOE )=24.999 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01988 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1467.429 E(kin)=776.884 temperature=968.887 | | Etotal =690.545 grad(E)=78.018 E(BOND)=181.309 E(ANGL)=313.276 | | E(IMPR)=92.161 E(VDW )=32.332 E(CDIH)=46.470 E(NOE )=24.999 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1548.314 E(kin)=747.826 temperature=932.647 | | Etotal =800.489 grad(E)=80.711 E(BOND)=183.355 E(ANGL)=390.688 | | E(IMPR)=90.398 E(VDW )=17.539 E(CDIH)=36.967 E(NOE )=81.542 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03627 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1554.408 E(kin)=747.826 temperature=932.647 | | Etotal =806.583 grad(E)=80.712 E(BOND)=183.355 E(ANGL)=390.688 | | E(IMPR)=90.398 E(VDW )=23.633 E(CDIH)=36.967 E(NOE )=81.542 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1412.166 E(kin)=663.173 temperature=827.073 | | Etotal =748.993 grad(E)=76.041 E(BOND)=185.369 E(ANGL)=318.944 | | E(IMPR)=93.369 E(VDW )=16.625 E(CDIH)=72.432 E(NOE )=62.254 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973027 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1417.571 E(kin)=663.173 temperature=827.073 | | Etotal =754.398 grad(E)=76.040 E(BOND)=185.369 E(ANGL)=318.944 | | E(IMPR)=93.369 E(VDW )=22.030 E(CDIH)=72.432 E(NOE )=62.254 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1384.181 E(kin)=652.733 temperature=814.053 | | Etotal =731.447 grad(E)=75.375 E(BOND)=207.663 E(ANGL)=304.717 | | E(IMPR)=80.712 E(VDW )=27.623 E(CDIH)=37.377 E(NOE )=73.355 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01757 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1393.446 E(kin)=652.733 temperature=814.053 | | Etotal =740.713 grad(E)=75.382 E(BOND)=207.663 E(ANGL)=304.717 | | E(IMPR)=80.712 E(VDW )=36.888 E(CDIH)=37.377 E(NOE )=73.355 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1285.873 E(kin)=591.310 temperature=737.450 | | Etotal =694.562 grad(E)=76.111 E(BOND)=203.162 E(ANGL)=266.209 | | E(IMPR)=83.067 E(VDW )=39.180 E(CDIH)=53.647 E(NOE )=49.297 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983266 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1299.347 E(kin)=591.310 temperature=737.450 | | Etotal =708.037 grad(E)=76.115 E(BOND)=203.162 E(ANGL)=266.209 | | E(IMPR)=83.067 E(VDW )=52.655 E(CDIH)=53.647 E(NOE )=49.297 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1199.493 E(kin)=523.156 temperature=652.451 | | Etotal =676.337 grad(E)=75.028 E(BOND)=174.962 E(ANGL)=321.047 | | E(IMPR)=83.397 E(VDW )=26.391 E(CDIH)=19.653 E(NOE )=50.886 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.932073 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1207.473 E(kin)=523.156 temperature=652.451 | | Etotal =684.317 grad(E)=75.042 E(BOND)=174.962 E(ANGL)=321.047 | | E(IMPR)=83.397 E(VDW )=34.371 E(CDIH)=19.653 E(NOE )=50.886 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1120.663 E(kin)=514.290 temperature=641.394 | | Etotal =606.373 grad(E)=70.496 E(BOND)=172.570 E(ANGL)=253.356 | | E(IMPR)=70.137 E(VDW )=26.824 E(CDIH)=20.590 E(NOE )=62.896 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986760 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1128.707 E(kin)=514.290 temperature=641.394 | | Etotal =614.417 grad(E)=70.501 E(BOND)=172.570 E(ANGL)=253.356 | | E(IMPR)=70.137 E(VDW )=34.868 E(CDIH)=20.590 E(NOE )=62.896 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1024.376 E(kin)=477.339 temperature=595.311 | | Etotal =547.037 grad(E)=69.354 E(BOND)=134.370 E(ANGL)=244.556 | | E(IMPR)=71.266 E(VDW )=24.040 E(CDIH)=37.094 E(NOE )=35.712 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992184 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1030.209 E(kin)=477.339 temperature=595.311 | | Etotal =552.870 grad(E)=69.372 E(BOND)=134.370 E(ANGL)=244.556 | | E(IMPR)=71.266 E(VDW )=29.873 E(CDIH)=37.094 E(NOE )=35.712 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=998.289 E(kin)=430.956 temperature=537.465 | | Etotal =567.333 grad(E)=69.158 E(BOND)=163.051 E(ANGL)=229.562 | | E(IMPR)=55.477 E(VDW )=26.365 E(CDIH)=16.505 E(NOE )=76.372 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977209 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1004.704 E(kin)=430.956 temperature=537.465 | | Etotal =573.748 grad(E)=69.157 E(BOND)=163.051 E(ANGL)=229.562 | | E(IMPR)=55.477 E(VDW )=32.780 E(CDIH)=16.505 E(NOE )=76.372 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=906.865 E(kin)=405.242 temperature=505.395 | | Etotal =501.623 grad(E)=67.007 E(BOND)=118.793 E(ANGL)=228.984 | | E(IMPR)=49.202 E(VDW )=30.629 E(CDIH)=17.265 E(NOE )=56.749 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01079 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=913.676 E(kin)=405.242 temperature=505.395 | | Etotal =508.434 grad(E)=67.014 E(BOND)=118.793 E(ANGL)=228.984 | | E(IMPR)=49.202 E(VDW )=37.440 E(CDIH)=17.265 E(NOE )=56.749 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=837.606 E(kin)=359.625 temperature=448.505 | | Etotal =477.981 grad(E)=65.938 E(BOND)=129.207 E(ANGL)=191.311 | | E(IMPR)=54.095 E(VDW )=27.880 E(CDIH)=23.608 E(NOE )=51.880 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996677 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=843.356 E(kin)=359.625 temperature=448.505 | | Etotal =483.731 grad(E)=65.940 E(BOND)=129.207 E(ANGL)=191.311 | | E(IMPR)=54.095 E(VDW )=33.629 E(CDIH)=23.608 E(NOE )=51.880 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=775.158 E(kin)=300.104 temperature=374.273 | | Etotal =475.054 grad(E)=64.112 E(BOND)=126.817 E(ANGL)=204.024 | | E(IMPR)=46.131 E(VDW )=32.403 E(CDIH)=22.376 E(NOE )=43.303 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.935684 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=782.102 E(kin)=300.104 temperature=374.273 | | Etotal =481.998 grad(E)=64.153 E(BOND)=126.817 E(ANGL)=204.024 | | E(IMPR)=46.131 E(VDW )=39.346 E(CDIH)=22.376 E(NOE )=43.303 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=690.671 E(kin)=266.981 temperature=332.964 | | Etotal =423.690 grad(E)=59.229 E(BOND)=100.570 E(ANGL)=180.913 | | E(IMPR)=42.472 E(VDW )=24.031 E(CDIH)=15.560 E(NOE )=60.145 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.951325 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=693.514 E(kin)=266.981 temperature=332.964 | | Etotal =426.533 grad(E)=59.281 E(BOND)=100.570 E(ANGL)=180.913 | | E(IMPR)=42.472 E(VDW )=26.875 E(CDIH)=15.560 E(NOE )=60.145 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=595.169 E(kin)=239.099 temperature=298.191 | | Etotal =356.070 grad(E)=55.634 E(BOND)=86.690 E(ANGL)=147.333 | | E(IMPR)=40.019 E(VDW )=20.391 E(CDIH)=17.764 E(NOE )=43.873 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993969 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=596.453 E(kin)=239.099 temperature=298.191 | | Etotal =357.355 grad(E)=55.636 E(BOND)=86.690 E(ANGL)=147.333 | | E(IMPR)=40.019 E(VDW )=21.675 E(CDIH)=17.764 E(NOE )=43.873 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=504.727 E(kin)=210.676 temperature=262.743 | | Etotal =294.051 grad(E)=45.578 E(BOND)=67.198 E(ANGL)=112.622 | | E(IMPR)=28.765 E(VDW )=14.380 E(CDIH)=7.861 E(NOE )=63.225 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05097 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=504.006 E(kin)=210.676 temperature=262.743 | | Etotal =293.331 grad(E)=45.583 E(BOND)=67.198 E(ANGL)=112.622 | | E(IMPR)=28.765 E(VDW )=13.660 E(CDIH)=7.861 E(NOE )=63.225 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=433.270 E(kin)=160.261 temperature=199.868 | | Etotal =273.010 grad(E)=45.843 E(BOND)=71.356 E(ANGL)=101.156 | | E(IMPR)=26.627 E(VDW )=10.345 E(CDIH)=12.472 E(NOE )=51.052 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999340 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=432.882 E(kin)=160.261 temperature=199.868 | | Etotal =272.622 grad(E)=45.833 E(BOND)=71.356 E(ANGL)=101.156 | | E(IMPR)=26.627 E(VDW )=9.957 E(CDIH)=12.472 E(NOE )=51.052 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=339.645 E(kin)=121.569 temperature=151.614 | | Etotal =218.076 grad(E)=36.407 E(BOND)=47.657 E(ANGL)=71.205 | | E(IMPR)=17.767 E(VDW )=8.530 E(CDIH)=10.485 E(NOE )=62.431 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01076 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=337.631 E(kin)=121.569 temperature=151.614 | | Etotal =216.063 grad(E)=36.378 E(BOND)=47.657 E(ANGL)=71.205 | | E(IMPR)=17.767 E(VDW )=6.517 E(CDIH)=10.485 E(NOE )=62.431 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=260.269 E(kin)=81.253 temperature=101.334 | | Etotal =179.016 grad(E)=32.010 E(BOND)=37.562 E(ANGL)=55.183 | | E(IMPR)=12.711 E(VDW )=3.177 E(CDIH)=10.420 E(NOE )=59.964 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01334 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =129.240 grad(E)=3.286 E(BOND)=5.552 E(ANGL)=24.187 | | E(IMPR)=4.157 E(VDW )=26.817 E(CDIH)=11.300 E(NOE )=57.227 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =123.417 grad(E)=1.952 E(BOND)=4.656 E(ANGL)=22.350 | | E(IMPR)=3.909 E(VDW )=23.952 E(CDIH)=12.027 E(NOE )=56.523 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =121.333 grad(E)=1.386 E(BOND)=4.464 E(ANGL)=22.326 | | E(IMPR)=3.460 E(VDW )=22.161 E(CDIH)=11.602 E(NOE )=57.321 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =120.002 grad(E)=0.914 E(BOND)=4.278 E(ANGL)=21.856 | | E(IMPR)=3.202 E(VDW )=20.748 E(CDIH)=11.318 E(NOE )=58.600 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= -0.0000 ----------------------- | Etotal =119.039 grad(E)=1.178 E(BOND)=4.314 E(ANGL)=20.755 | | E(IMPR)=3.050 E(VDW )=20.565 E(CDIH)=11.172 E(NOE )=59.183 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =118.060 grad(E)=0.918 E(BOND)=4.322 E(ANGL)=20.730 | | E(IMPR)=3.023 E(VDW )=19.945 E(CDIH)=10.929 E(NOE )=59.111 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =117.091 grad(E)=1.199 E(BOND)=4.095 E(ANGL)=20.379 | | E(IMPR)=3.029 E(VDW )=19.337 E(CDIH)=10.899 E(NOE )=59.351 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =116.381 grad(E)=0.739 E(BOND)=4.084 E(ANGL)=20.051 | | E(IMPR)=2.939 E(VDW )=18.904 E(CDIH)=11.368 E(NOE )=59.035 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =115.990 grad(E)=0.682 E(BOND)=3.953 E(ANGL)=19.943 | | E(IMPR)=3.039 E(VDW )=18.631 E(CDIH)=11.627 E(NOE )=58.796 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =115.688 grad(E)=0.530 E(BOND)=4.048 E(ANGL)=19.839 | | E(IMPR)=3.035 E(VDW )=18.600 E(CDIH)=11.781 E(NOE )=58.387 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =115.413 grad(E)=0.677 E(BOND)=4.067 E(ANGL)=19.833 | | E(IMPR)=3.036 E(VDW )=18.637 E(CDIH)=11.807 E(NOE )=58.033 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =114.959 grad(E)=0.691 E(BOND)=3.984 E(ANGL)=19.948 | | E(IMPR)=3.128 E(VDW )=18.455 E(CDIH)=11.801 E(NOE )=57.643 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =114.365 grad(E)=0.841 E(BOND)=3.852 E(ANGL)=19.929 | | E(IMPR)=3.021 E(VDW )=18.461 E(CDIH)=11.681 E(NOE )=57.422 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =113.864 grad(E)=0.618 E(BOND)=3.621 E(ANGL)=20.422 | | E(IMPR)=3.101 E(VDW )=18.258 E(CDIH)=11.637 E(NOE )=56.825 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= -0.0000 ----------------------- | Etotal =113.551 grad(E)=0.519 E(BOND)=3.769 E(ANGL)=20.598 | | E(IMPR)=3.067 E(VDW )=17.951 E(CDIH)=11.737 E(NOE )=56.429 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =113.299 grad(E)=0.523 E(BOND)=3.834 E(ANGL)=20.518 | | E(IMPR)=3.053 E(VDW )=17.808 E(CDIH)=12.047 E(NOE )=56.039 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0001 ----------------------- | Etotal =112.990 grad(E)=0.558 E(BOND)=3.893 E(ANGL)=20.477 | | E(IMPR)=3.009 E(VDW )=17.438 E(CDIH)=12.246 E(NOE )=55.926 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =112.707 grad(E)=0.559 E(BOND)=3.902 E(ANGL)=20.165 | | E(IMPR)=3.100 E(VDW )=17.388 E(CDIH)=12.373 E(NOE )=55.779 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0001 ----------------------- | Etotal =112.547 grad(E)=0.370 E(BOND)=3.899 E(ANGL)=20.145 | | E(IMPR)=3.057 E(VDW )=17.362 E(CDIH)=12.271 E(NOE )=55.814 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =112.441 grad(E)=0.312 E(BOND)=3.922 E(ANGL)=20.231 | | E(IMPR)=3.037 E(VDW )=17.192 E(CDIH)=12.223 E(NOE )=55.837 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.362 grad(E)=0.319 E(BOND)=3.923 E(ANGL)=20.217 | | E(IMPR)=3.007 E(VDW )=17.107 E(CDIH)=12.306 E(NOE )=55.804 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =112.283 grad(E)=0.353 E(BOND)=3.893 E(ANGL)=20.233 | | E(IMPR)=3.028 E(VDW )=17.179 E(CDIH)=12.328 E(NOE )=55.623 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =112.154 grad(E)=0.428 E(BOND)=3.857 E(ANGL)=20.189 | | E(IMPR)=3.008 E(VDW )=17.220 E(CDIH)=12.372 E(NOE )=55.508 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0003 ----------------------- | Etotal =112.008 grad(E)=0.508 E(BOND)=3.745 E(ANGL)=20.099 | | E(IMPR)=3.088 E(VDW )=17.287 E(CDIH)=12.301 E(NOE )=55.489 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= -0.0000 ----------------------- | Etotal =111.895 grad(E)=0.405 E(BOND)=3.860 E(ANGL)=20.168 | | E(IMPR)=3.051 E(VDW )=17.195 E(CDIH)=12.369 E(NOE )=55.252 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =111.791 grad(E)=0.231 E(BOND)=3.817 E(ANGL)=20.283 | | E(IMPR)=3.091 E(VDW )=17.280 E(CDIH)=12.542 E(NOE )=54.779 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =111.737 grad(E)=0.283 E(BOND)=3.808 E(ANGL)=20.321 | | E(IMPR)=3.024 E(VDW )=17.240 E(CDIH)=12.616 E(NOE )=54.728 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =111.637 grad(E)=0.224 E(BOND)=3.817 E(ANGL)=20.275 | | E(IMPR)=3.012 E(VDW )=17.226 E(CDIH)=12.652 E(NOE )=54.655 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =111.578 grad(E)=0.282 E(BOND)=3.783 E(ANGL)=20.239 | | E(IMPR)=3.035 E(VDW )=17.227 E(CDIH)=12.686 E(NOE )=54.608 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0001 ----------------------- | Etotal =111.504 grad(E)=0.364 E(BOND)=3.821 E(ANGL)=20.297 | | E(IMPR)=3.034 E(VDW )=17.124 E(CDIH)=12.632 E(NOE )=54.596 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= 0.0000 ----------------------- | Etotal =111.436 grad(E)=0.265 E(BOND)=3.795 E(ANGL)=20.291 | | E(IMPR)=2.977 E(VDW )=17.119 E(CDIH)=12.657 E(NOE )=54.597 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =111.383 grad(E)=0.250 E(BOND)=3.717 E(ANGL)=20.179 | | E(IMPR)=2.951 E(VDW )=17.139 E(CDIH)=12.704 E(NOE )=54.692 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= -0.0000 ----------------------- | Etotal =111.337 grad(E)=0.224 E(BOND)=3.701 E(ANGL)=20.114 | | E(IMPR)=2.949 E(VDW )=17.053 E(CDIH)=12.667 E(NOE )=54.853 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =111.301 grad(E)=0.139 E(BOND)=3.704 E(ANGL)=20.073 | | E(IMPR)=2.950 E(VDW )=17.063 E(CDIH)=12.587 E(NOE )=54.924 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =111.260 grad(E)=0.195 E(BOND)=3.717 E(ANGL)=20.109 | | E(IMPR)=2.943 E(VDW )=16.977 E(CDIH)=12.569 E(NOE )=54.945 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =111.231 grad(E)=0.160 E(BOND)=3.695 E(ANGL)=20.092 | | E(IMPR)=2.961 E(VDW )=16.954 E(CDIH)=12.569 E(NOE )=54.961 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0001 ----------------------- | Etotal =111.181 grad(E)=0.269 E(BOND)=3.675 E(ANGL)=20.088 | | E(IMPR)=2.959 E(VDW )=16.933 E(CDIH)=12.671 E(NOE )=54.856 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =111.090 grad(E)=0.397 E(BOND)=3.710 E(ANGL)=20.200 | | E(IMPR)=2.988 E(VDW )=16.871 E(CDIH)=12.685 E(NOE )=54.635 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0001 ----------------------- | Etotal =110.972 grad(E)=0.335 E(BOND)=3.757 E(ANGL)=20.294 | | E(IMPR)=3.004 E(VDW )=16.688 E(CDIH)=12.520 E(NOE )=54.709 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0001 ----------------------- | Etotal =110.917 grad(E)=0.171 E(BOND)=3.687 E(ANGL)=20.206 | | E(IMPR)=3.027 E(VDW )=16.695 E(CDIH)=12.431 E(NOE )=54.872 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.059 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.059 E(NOE)= 40.451 NOEPRI: RMS diff. = 0.082, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.082, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.815513E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.361 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.704 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.009 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.753 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.916 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.91580 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.368196E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.517 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.517169 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.373 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.372784 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_97.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_97.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 98.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 43651222.0 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.38187 0.06666 0.01095 ang. mom. [amu A/ps] : 11916.73272 -73721.41861-110638.59187 kin. ener. [Kcal/mol] : 4.83443 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1555.157 E(kin)=775.628 temperature=967.321 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1948.214 E(kin)=786.537 temperature=980.925 | | Etotal =1161.677 grad(E)=62.328 E(BOND)=244.660 E(ANGL)=379.741 | | E(IMPR)=109.705 E(VDW )=11.607 E(CDIH)=139.114 E(NOE )=276.850 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1940.807 E(kin)=823.134 temperature=1026.567 | | Etotal =1117.673 grad(E)=60.986 E(BOND)=232.646 E(ANGL)=394.996 | | E(IMPR)=109.472 E(VDW )=12.572 E(CDIH)=98.676 E(NOE )=269.312 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1841.044 E(kin)=807.564 temperature=1007.149 | | Etotal =1033.480 grad(E)=57.742 E(BOND)=202.420 E(ANGL)=374.692 | | E(IMPR)=117.998 E(VDW )=12.619 E(CDIH)=101.571 E(NOE )=224.180 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1799.076 E(kin)=891.354 temperature=1111.647 | | Etotal =907.723 grad(E)=53.950 E(BOND)=177.362 E(ANGL)=328.637 | | E(IMPR)=81.454 E(VDW )=14.097 E(CDIH)=91.887 E(NOE )=214.285 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1744.765 E(kin)=802.691 temperature=1001.072 | | Etotal =942.074 grad(E)=56.771 E(BOND)=218.653 E(ANGL)=336.786 | | E(IMPR)=78.317 E(VDW )=17.520 E(CDIH)=90.223 E(NOE )=200.575 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1731.510 E(kin)=817.980 temperature=1020.139 | | Etotal =913.530 grad(E)=58.318 E(BOND)=211.569 E(ANGL)=365.784 | | E(IMPR)=95.424 E(VDW )=21.874 E(CDIH)=72.613 E(NOE )=146.266 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1676.421 E(kin)=817.557 temperature=1019.612 | | Etotal =858.864 grad(E)=56.526 E(BOND)=204.784 E(ANGL)=338.100 | | E(IMPR)=84.647 E(VDW )=21.857 E(CDIH)=84.050 E(NOE )=125.426 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1716.382 E(kin)=774.999 temperature=966.535 | | Etotal =941.383 grad(E)=57.215 E(BOND)=212.544 E(ANGL)=396.363 | | E(IMPR)=98.636 E(VDW )=20.136 E(CDIH)=91.218 E(NOE )=122.486 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1689.878 E(kin)=804.095 temperature=1002.823 | | Etotal =885.783 grad(E)=58.064 E(BOND)=198.612 E(ANGL)=388.229 | | E(IMPR)=76.112 E(VDW )=19.177 E(CDIH)=87.449 E(NOE )=116.204 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1631.912 E(kin)=811.954 temperature=1012.624 | | Etotal =819.959 grad(E)=55.844 E(BOND)=206.300 E(ANGL)=317.663 | | E(IMPR)=78.312 E(VDW )=17.083 E(CDIH)=90.719 E(NOE )=109.881 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1707.569 E(kin)=830.737 temperature=1036.049 | | Etotal =876.832 grad(E)=55.913 E(BOND)=195.078 E(ANGL)=354.035 | | E(IMPR)=91.947 E(VDW )=13.659 E(CDIH)=92.881 E(NOE )=129.232 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1701.232 E(kin)=775.299 temperature=966.910 | | Etotal =925.933 grad(E)=57.288 E(BOND)=227.146 E(ANGL)=384.841 | | E(IMPR)=105.105 E(VDW )=14.273 E(CDIH)=110.429 E(NOE )=84.139 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1689.787 E(kin)=814.649 temperature=1015.985 | | Etotal =875.137 grad(E)=60.207 E(BOND)=200.409 E(ANGL)=356.223 | | E(IMPR)=110.603 E(VDW )=12.151 E(CDIH)=108.107 E(NOE )=87.645 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1516.533 E(kin)=800.511 temperature=998.353 | | Etotal =716.022 grad(E)=55.773 E(BOND)=184.932 E(ANGL)=326.209 | | E(IMPR)=86.594 E(VDW )=13.315 E(CDIH)=45.793 E(NOE )=59.178 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1510.639 E(kin)=778.886 temperature=971.384 | | Etotal =731.753 grad(E)=53.872 E(BOND)=201.617 E(ANGL)=319.248 | | E(IMPR)=75.870 E(VDW )=14.676 E(CDIH)=66.764 E(NOE )=53.578 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1561.342 E(kin)=797.900 temperature=995.097 | | Etotal =763.441 grad(E)=58.395 E(BOND)=207.782 E(ANGL)=322.134 | | E(IMPR)=93.954 E(VDW )=17.674 E(CDIH)=96.644 E(NOE )=25.253 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1623.021 E(kin)=797.184 temperature=994.204 | | Etotal =825.837 grad(E)=60.190 E(BOND)=238.124 E(ANGL)=360.675 | | E(IMPR)=117.969 E(VDW )=20.196 E(CDIH)=74.500 E(NOE )=14.373 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1528.586 E(kin)=849.147 temperature=1059.009 | | Etotal =679.439 grad(E)=54.399 E(BOND)=197.186 E(ANGL)=295.345 | | E(IMPR)=84.750 E(VDW )=18.039 E(CDIH)=38.084 E(NOE )=46.035 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1513.821 E(kin)=803.572 temperature=1002.171 | | Etotal =710.249 grad(E)=54.238 E(BOND)=200.362 E(ANGL)=325.963 | | E(IMPR)=71.661 E(VDW )=13.955 E(CDIH)=38.205 E(NOE )=60.102 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1568.167 E(kin)=746.738 temperature=931.290 | | Etotal =821.429 grad(E)=59.872 E(BOND)=200.500 E(ANGL)=410.545 | | E(IMPR)=108.042 E(VDW )=14.396 E(CDIH)=43.744 E(NOE )=44.202 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1580.677 E(kin)=843.243 temperature=1051.646 | | Etotal =737.434 grad(E)=55.824 E(BOND)=189.978 E(ANGL)=334.399 | | E(IMPR)=102.922 E(VDW )=15.105 E(CDIH)=55.240 E(NOE )=39.791 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1519.007 E(kin)=773.366 temperature=964.500 | | Etotal =745.640 grad(E)=58.948 E(BOND)=224.454 E(ANGL)=346.370 | | E(IMPR)=86.743 E(VDW )=15.683 E(CDIH)=50.672 E(NOE )=21.718 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1498.864 E(kin)=822.250 temperature=1025.465 | | Etotal =676.614 grad(E)=55.368 E(BOND)=178.157 E(ANGL)=320.036 | | E(IMPR)=84.539 E(VDW )=18.403 E(CDIH)=55.447 E(NOE )=20.031 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1550.466 E(kin)=772.975 temperature=964.012 | | Etotal =777.490 grad(E)=58.868 E(BOND)=207.829 E(ANGL)=365.280 | | E(IMPR)=96.698 E(VDW )=19.956 E(CDIH)=57.077 E(NOE )=30.650 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1555.355 E(kin)=801.796 temperature=999.956 | | Etotal =753.559 grad(E)=55.999 E(BOND)=215.173 E(ANGL)=361.822 | | E(IMPR)=83.284 E(VDW )=18.740 E(CDIH)=47.787 E(NOE )=26.754 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1545.655 E(kin)=783.132 temperature=976.679 | | Etotal =762.524 grad(E)=58.234 E(BOND)=204.413 E(ANGL)=385.117 | | E(IMPR)=65.156 E(VDW )=20.475 E(CDIH)=62.208 E(NOE )=25.154 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1592.718 E(kin)=779.987 temperature=972.757 | | Etotal =812.731 grad(E)=59.141 E(BOND)=209.864 E(ANGL)=358.393 | | E(IMPR)=95.204 E(VDW )=26.057 E(CDIH)=66.936 E(NOE )=56.277 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1595.330 E(kin)=799.790 temperature=997.454 | | Etotal =795.540 grad(E)=60.707 E(BOND)=208.604 E(ANGL)=390.165 | | E(IMPR)=82.085 E(VDW )=30.414 E(CDIH)=50.188 E(NOE )=34.082 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1563.516 E(kin)=810.203 temperature=1010.440 | | Etotal =753.314 grad(E)=56.711 E(BOND)=215.369 E(ANGL)=335.942 | | E(IMPR)=85.666 E(VDW )=31.176 E(CDIH)=65.590 E(NOE )=19.572 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1608.364 E(kin)=782.576 temperature=975.985 | | Etotal =825.788 grad(E)=57.254 E(BOND)=215.432 E(ANGL)=389.770 | | E(IMPR)=92.907 E(VDW )=33.313 E(CDIH)=63.835 E(NOE )=30.531 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1565.562 E(kin)=779.361 temperature=971.976 | | Etotal =786.201 grad(E)=59.647 E(BOND)=227.655 E(ANGL)=333.856 | | E(IMPR)=107.093 E(VDW )=38.427 E(CDIH)=53.215 E(NOE )=25.955 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1626.521 E(kin)=789.526 temperature=984.654 | | Etotal =836.995 grad(E)=62.027 E(BOND)=246.891 E(ANGL)=410.390 | | E(IMPR)=82.939 E(VDW )=38.269 E(CDIH)=50.214 E(NOE )=8.291 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1561.449 E(kin)=814.682 temperature=1016.026 | | Etotal =746.768 grad(E)=59.528 E(BOND)=213.674 E(ANGL)=335.031 | | E(IMPR)=100.591 E(VDW )=37.634 E(CDIH)=46.497 E(NOE )=13.340 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1603.300 E(kin)=814.422 temperature=1015.702 | | Etotal =788.877 grad(E)=60.535 E(BOND)=229.715 E(ANGL)=368.538 | | E(IMPR)=84.260 E(VDW )=38.636 E(CDIH)=44.726 E(NOE )=23.003 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1602.328 E(kin)=787.105 temperature=981.633 | | Etotal =815.223 grad(E)=61.114 E(BOND)=231.773 E(ANGL)=384.312 | | E(IMPR)=90.426 E(VDW )=37.503 E(CDIH)=52.854 E(NOE )=18.355 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1592.615 E(kin)=792.464 temperature=988.317 | | Etotal =800.151 grad(E)=58.135 E(BOND)=210.777 E(ANGL)=384.505 | | E(IMPR)=112.718 E(VDW )=36.883 E(CDIH)=43.516 E(NOE )=11.751 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1625.180 E(kin)=814.725 temperature=1016.079 | | Etotal =810.456 grad(E)=58.322 E(BOND)=217.248 E(ANGL)=396.224 | | E(IMPR)=101.382 E(VDW )=32.872 E(CDIH)=51.059 E(NOE )=11.671 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1595.813 E(kin)=842.257 temperature=1050.417 | | Etotal =753.556 grad(E)=58.251 E(BOND)=195.042 E(ANGL)=373.178 | | E(IMPR)=71.904 E(VDW )=28.012 E(CDIH)=54.865 E(NOE )=30.555 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1541.480 E(kin)=800.795 temperature=998.708 | | Etotal =740.684 grad(E)=58.061 E(BOND)=204.072 E(ANGL)=369.843 | | E(IMPR)=95.060 E(VDW )=20.775 E(CDIH)=32.807 E(NOE )=18.128 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1562.215 E(kin)=812.920 temperature=1013.829 | | Etotal =749.295 grad(E)=56.662 E(BOND)=215.216 E(ANGL)=359.947 | | E(IMPR)=88.921 E(VDW )=18.019 E(CDIH)=38.408 E(NOE )=28.784 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1571.133 E(kin)=750.992 temperature=936.596 | | Etotal =820.140 grad(E)=62.679 E(BOND)=262.962 E(ANGL)=382.269 | | E(IMPR)=71.755 E(VDW )=17.084 E(CDIH)=40.169 E(NOE )=45.901 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1644.829 E(kin)=794.372 temperature=990.697 | | Etotal =850.457 grad(E)=64.220 E(BOND)=279.599 E(ANGL)=391.321 | | E(IMPR)=92.405 E(VDW )=16.861 E(CDIH)=41.330 E(NOE )=28.941 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1581.847 E(kin)=796.861 temperature=993.802 | | Etotal =784.986 grad(E)=61.028 E(BOND)=268.774 E(ANGL)=352.406 | | E(IMPR)=83.067 E(VDW )=17.049 E(CDIH)=39.073 E(NOE )=24.616 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1621.644 E(kin)=808.758 temperature=1008.638 | | Etotal =812.886 grad(E)=62.294 E(BOND)=240.390 E(ANGL)=407.999 | | E(IMPR)=81.754 E(VDW )=17.027 E(CDIH)=36.492 E(NOE )=29.223 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1590.106 E(kin)=789.452 temperature=984.561 | | Etotal =800.654 grad(E)=61.868 E(BOND)=235.234 E(ANGL)=402.562 | | E(IMPR)=73.349 E(VDW )=18.188 E(CDIH)=52.780 E(NOE )=18.542 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1559.938 E(kin)=811.469 temperature=1012.019 | | Etotal =748.469 grad(E)=59.362 E(BOND)=207.206 E(ANGL)=369.066 | | E(IMPR)=88.773 E(VDW )=20.870 E(CDIH)=40.117 E(NOE )=22.437 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1592.665 E(kin)=798.512 temperature=995.860 | | Etotal =794.154 grad(E)=61.719 E(BOND)=224.379 E(ANGL)=392.896 | | E(IMPR)=84.317 E(VDW )=24.819 E(CDIH)=44.262 E(NOE )=23.480 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1620.999 E(kin)=810.929 temperature=1011.346 | | Etotal =810.070 grad(E)=59.480 E(BOND)=243.992 E(ANGL)=397.116 | | E(IMPR)=79.751 E(VDW )=27.752 E(CDIH)=36.135 E(NOE )=25.325 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1565.337 E(kin)=782.809 temperature=976.276 | | Etotal =782.528 grad(E)=61.743 E(BOND)=256.128 E(ANGL)=374.889 | | E(IMPR)=85.809 E(VDW )=28.363 E(CDIH)=28.388 E(NOE )=8.950 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1559.557 E(kin)=810.707 temperature=1011.069 | | Etotal =748.849 grad(E)=60.488 E(BOND)=226.986 E(ANGL)=357.530 | | E(IMPR)=69.623 E(VDW )=27.894 E(CDIH)=37.107 E(NOE )=29.710 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1597.258 E(kin)=791.189 temperature=986.727 | | Etotal =806.069 grad(E)=61.163 E(BOND)=254.264 E(ANGL)=380.139 | | E(IMPR)=78.391 E(VDW )=27.391 E(CDIH)=39.573 E(NOE )=26.311 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1619.263 E(kin)=805.296 temperature=1004.320 | | Etotal =813.968 grad(E)=62.363 E(BOND)=242.574 E(ANGL)=423.083 | | E(IMPR)=67.500 E(VDW )=29.955 E(CDIH)=32.092 E(NOE )=18.763 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1588.935 E(kin)=806.245 temperature=1005.504 | | Etotal =782.689 grad(E)=61.079 E(BOND)=231.165 E(ANGL)=381.049 | | E(IMPR)=82.999 E(VDW )=30.670 E(CDIH)=39.084 E(NOE )=17.723 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1579.504 E(kin)=782.209 temperature=975.528 | | Etotal =797.295 grad(E)=60.574 E(BOND)=231.385 E(ANGL)=393.767 | | E(IMPR)=66.484 E(VDW )=31.634 E(CDIH)=46.892 E(NOE )=27.132 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1633.702 E(kin)=824.204 temperature=1027.902 | | Etotal =809.498 grad(E)=62.278 E(BOND)=253.895 E(ANGL)=368.789 | | E(IMPR)=90.919 E(VDW )=30.470 E(CDIH)=44.957 E(NOE )=20.468 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1631.712 E(kin)=795.183 temperature=991.709 | | Etotal =836.529 grad(E)=64.062 E(BOND)=290.166 E(ANGL)=360.446 | | E(IMPR)=90.658 E(VDW )=26.178 E(CDIH)=40.011 E(NOE )=29.071 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1612.406 E(kin)=809.320 temperature=1009.339 | | Etotal =803.085 grad(E)=62.399 E(BOND)=251.994 E(ANGL)=383.656 | | E(IMPR)=80.217 E(VDW )=21.054 E(CDIH)=41.463 E(NOE )=24.700 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1583.961 E(kin)=801.168 temperature=999.172 | | Etotal =782.793 grad(E)=59.202 E(BOND)=219.972 E(ANGL)=409.935 | | E(IMPR)=71.195 E(VDW )=16.915 E(CDIH)=50.111 E(NOE )=14.666 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1606.864 E(kin)=800.686 temperature=998.571 | | Etotal =806.178 grad(E)=67.312 E(BOND)=306.746 E(ANGL)=336.834 | | E(IMPR)=64.527 E(VDW )=14.704 E(CDIH)=61.903 E(NOE )=21.464 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1604.980 E(kin)=796.419 temperature=993.250 | | Etotal =808.560 grad(E)=60.158 E(BOND)=255.084 E(ANGL)=393.427 | | E(IMPR)=60.336 E(VDW )=15.038 E(CDIH)=50.308 E(NOE )=34.368 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1570.949 E(kin)=783.761 temperature=977.463 | | Etotal =787.188 grad(E)=63.074 E(BOND)=252.954 E(ANGL)=383.862 | | E(IMPR)=71.081 E(VDW )=16.128 E(CDIH)=41.806 E(NOE )=21.358 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1594.400 E(kin)=820.789 temperature=1023.642 | | Etotal =773.611 grad(E)=60.100 E(BOND)=213.125 E(ANGL)=400.374 | | E(IMPR)=69.966 E(VDW )=17.916 E(CDIH)=50.645 E(NOE )=21.586 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1615.499 E(kin)=812.056 temperature=1012.751 | | Etotal =803.443 grad(E)=63.391 E(BOND)=246.118 E(ANGL)=407.921 | | E(IMPR)=68.050 E(VDW )=18.419 E(CDIH)=42.758 E(NOE )=20.177 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1615.972 E(kin)=770.630 temperature=961.087 | | Etotal =845.342 grad(E)=63.857 E(BOND)=220.377 E(ANGL)=435.115 | | E(IMPR)=90.592 E(VDW )=19.881 E(CDIH)=54.881 E(NOE )=24.495 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1638.743 E(kin)=799.571 temperature=997.181 | | Etotal =839.171 grad(E)=65.385 E(BOND)=261.364 E(ANGL)=401.435 | | E(IMPR)=94.248 E(VDW )=17.985 E(CDIH)=45.299 E(NOE )=18.841 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1604.326 E(kin)=777.361 temperature=969.482 | | Etotal =826.965 grad(E)=64.569 E(BOND)=274.202 E(ANGL)=386.843 | | E(IMPR)=80.510 E(VDW )=16.358 E(CDIH)=36.505 E(NOE )=32.548 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1610.418 E(kin)=801.426 temperature=999.495 | | Etotal =808.991 grad(E)=61.694 E(BOND)=258.667 E(ANGL)=391.513 | | E(IMPR)=82.428 E(VDW )=17.836 E(CDIH)=42.658 E(NOE )=15.889 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1635.029 E(kin)=829.441 temperature=1034.433 | | Etotal =805.588 grad(E)=62.390 E(BOND)=227.130 E(ANGL)=391.998 | | E(IMPR)=108.502 E(VDW )=19.498 E(CDIH)=43.663 E(NOE )=14.797 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1599.292 E(kin)=844.061 temperature=1052.666 | | Etotal =755.231 grad(E)=60.891 E(BOND)=232.465 E(ANGL)=359.292 | | E(IMPR)=80.882 E(VDW )=23.064 E(CDIH)=38.087 E(NOE )=21.443 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1623.906 E(kin)=799.195 temperature=996.712 | | Etotal =824.711 grad(E)=61.381 E(BOND)=234.712 E(ANGL)=412.203 | | E(IMPR)=91.499 E(VDW )=22.755 E(CDIH)=47.975 E(NOE )=15.567 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1595.489 E(kin)=876.035 temperature=1092.542 | | Etotal =719.454 grad(E)=59.096 E(BOND)=229.335 E(ANGL)=317.319 | | E(IMPR)=96.405 E(VDW )=21.082 E(CDIH)=34.759 E(NOE )=20.553 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1590.842 E(kin)=803.021 temperature=1001.484 | | Etotal =787.821 grad(E)=60.373 E(BOND)=234.744 E(ANGL)=384.405 | | E(IMPR)=102.649 E(VDW )=18.313 E(CDIH)=34.482 E(NOE )=13.228 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1580.995 E(kin)=790.607 temperature=986.001 | | Etotal =790.388 grad(E)=62.732 E(BOND)=260.184 E(ANGL)=364.908 | | E(IMPR)=90.835 E(VDW )=16.585 E(CDIH)=40.838 E(NOE )=17.038 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1562.312 E(kin)=769.404 temperature=959.558 | | Etotal =792.908 grad(E)=60.490 E(BOND)=269.173 E(ANGL)=379.711 | | E(IMPR)=69.191 E(VDW )=15.073 E(CDIH)=36.633 E(NOE )=23.127 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1587.912 E(kin)=840.495 temperature=1048.219 | | Etotal =747.417 grad(E)=59.573 E(BOND)=219.538 E(ANGL)=391.161 | | E(IMPR)=54.890 E(VDW )=14.582 E(CDIH)=40.658 E(NOE )=26.588 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1596.549 E(kin)=755.670 temperature=942.430 | | Etotal =840.879 grad(E)=63.494 E(BOND)=284.868 E(ANGL)=397.569 | | E(IMPR)=60.479 E(VDW )=16.394 E(CDIH)=58.291 E(NOE )=23.278 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1615.856 E(kin)=833.703 temperature=1039.749 | | Etotal =782.152 grad(E)=60.084 E(BOND)=252.275 E(ANGL)=360.144 | | E(IMPR)=64.667 E(VDW )=18.938 E(CDIH)=61.572 E(NOE )=24.557 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1602.892 E(kin)=771.943 temperature=962.725 | | Etotal =830.949 grad(E)=61.678 E(BOND)=222.042 E(ANGL)=454.835 | | E(IMPR)=67.830 E(VDW )=20.578 E(CDIH)=47.841 E(NOE )=17.823 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1595.141 E(kin)=777.587 temperature=969.764 | | Etotal =817.553 grad(E)=62.226 E(BOND)=252.307 E(ANGL)=378.011 | | E(IMPR)=107.945 E(VDW )=22.366 E(CDIH)=32.231 E(NOE )=24.693 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1614.250 E(kin)=789.268 temperature=984.331 | | Etotal =824.982 grad(E)=59.297 E(BOND)=245.510 E(ANGL)=386.241 | | E(IMPR)=100.628 E(VDW )=24.746 E(CDIH)=37.543 E(NOE )=30.314 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1601.379 E(kin)=770.181 temperature=960.527 | | Etotal =831.197 grad(E)=64.082 E(BOND)=280.327 E(ANGL)=394.759 | | E(IMPR)=90.821 E(VDW )=23.671 E(CDIH)=29.979 E(NOE )=11.640 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1602.058 E(kin)=837.782 temperature=1044.835 | | Etotal =764.276 grad(E)=60.109 E(BOND)=213.593 E(ANGL)=388.152 | | E(IMPR)=87.105 E(VDW )=22.461 E(CDIH)=39.124 E(NOE )=13.840 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1599.933 E(kin)=781.031 temperature=974.059 | | Etotal =818.902 grad(E)=61.653 E(BOND)=212.610 E(ANGL)=419.560 | | E(IMPR)=108.982 E(VDW )=22.164 E(CDIH)=40.226 E(NOE )=15.359 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1594.587 E(kin)=813.369 temperature=1014.388 | | Etotal =781.219 grad(E)=60.800 E(BOND)=242.609 E(ANGL)=376.919 | | E(IMPR)=72.646 E(VDW )=23.975 E(CDIH)=40.471 E(NOE )=24.599 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1606.261 E(kin)=801.379 temperature=999.436 | | Etotal =804.882 grad(E)=60.512 E(BOND)=242.725 E(ANGL)=377.137 | | E(IMPR)=102.035 E(VDW )=22.303 E(CDIH)=40.512 E(NOE )=20.171 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1594.500 E(kin)=783.319 temperature=976.912 | | Etotal =811.181 grad(E)=64.636 E(BOND)=266.705 E(ANGL)=384.420 | | E(IMPR)=84.349 E(VDW )=23.800 E(CDIH)=39.071 E(NOE )=12.836 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1618.319 E(kin)=795.532 temperature=992.143 | | Etotal =822.787 grad(E)=63.018 E(BOND)=257.523 E(ANGL)=386.434 | | E(IMPR)=96.030 E(VDW )=24.634 E(CDIH)=39.583 E(NOE )=18.582 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1612.989 E(kin)=808.444 temperature=1008.247 | | Etotal =804.544 grad(E)=63.506 E(BOND)=262.329 E(ANGL)=387.049 | | E(IMPR)=78.948 E(VDW )=25.343 E(CDIH)=39.605 E(NOE )=11.271 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1615.975 E(kin)=784.704 temperature=978.639 | | Etotal =831.271 grad(E)=62.658 E(BOND)=245.151 E(ANGL)=412.802 | | E(IMPR)=92.715 E(VDW )=26.549 E(CDIH)=42.701 E(NOE )=11.353 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1588.570 E(kin)=771.084 temperature=961.653 | | Etotal =817.486 grad(E)=64.408 E(BOND)=262.266 E(ANGL)=391.467 | | E(IMPR)=85.712 E(VDW )=27.816 E(CDIH)=43.220 E(NOE )=7.005 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1628.544 E(kin)=889.350 temperature=1109.148 | | Etotal =739.195 grad(E)=59.019 E(BOND)=215.093 E(ANGL)=354.113 | | E(IMPR)=87.113 E(VDW )=27.259 E(CDIH)=39.867 E(NOE )=15.749 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1571.372 E(kin)=818.262 temperature=1020.491 | | Etotal =753.110 grad(E)=62.383 E(BOND)=238.214 E(ANGL)=362.018 | | E(IMPR)=70.515 E(VDW )=27.720 E(CDIH)=38.994 E(NOE )=15.650 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1606.912 E(kin)=785.714 temperature=979.899 | | Etotal =821.198 grad(E)=64.723 E(BOND)=272.993 E(ANGL)=369.765 | | E(IMPR)=85.850 E(VDW )=29.305 E(CDIH)=46.205 E(NOE )=17.080 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1616.814 E(kin)=826.011 temperature=1030.156 | | Etotal =790.803 grad(E)=62.578 E(BOND)=241.063 E(ANGL)=395.071 | | E(IMPR)=69.593 E(VDW )=28.806 E(CDIH)=40.473 E(NOE )=15.797 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1604.464 E(kin)=801.088 temperature=999.072 | | Etotal =803.376 grad(E)=64.570 E(BOND)=236.907 E(ANGL)=402.413 | | E(IMPR)=62.502 E(VDW )=27.812 E(CDIH)=47.053 E(NOE )=26.690 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1605.871 E(kin)=791.311 temperature=986.880 | | Etotal =814.559 grad(E)=63.112 E(BOND)=278.575 E(ANGL)=364.441 | | E(IMPR)=69.880 E(VDW )=26.310 E(CDIH)=54.270 E(NOE )=21.084 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1603.049 E(kin)=827.585 temperature=1032.118 | | Etotal =775.464 grad(E)=62.397 E(BOND)=242.617 E(ANGL)=362.567 | | E(IMPR)=73.984 E(VDW )=26.107 E(CDIH)=42.349 E(NOE )=27.840 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1637.693 E(kin)=798.213 temperature=995.487 | | Etotal =839.480 grad(E)=63.718 E(BOND)=228.233 E(ANGL)=401.787 | | E(IMPR)=90.344 E(VDW )=24.542 E(CDIH)=54.343 E(NOE )=40.230 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1669.814 E(kin)=808.009 temperature=1007.704 | | Etotal =861.805 grad(E)=63.911 E(BOND)=256.269 E(ANGL)=410.375 | | E(IMPR)=87.830 E(VDW )=24.738 E(CDIH)=52.626 E(NOE )=29.968 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1648.249 E(kin)=814.147 temperature=1015.359 | | Etotal =834.101 grad(E)=61.943 E(BOND)=238.919 E(ANGL)=431.141 | | E(IMPR)=72.083 E(VDW )=24.860 E(CDIH)=44.671 E(NOE )=22.427 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1635.275 E(kin)=824.906 temperature=1028.778 | | Etotal =810.369 grad(E)=61.543 E(BOND)=252.791 E(ANGL)=384.970 | | E(IMPR)=75.918 E(VDW )=23.344 E(CDIH)=47.308 E(NOE )=26.038 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1655.290 E(kin)=839.702 temperature=1047.230 | | Etotal =815.588 grad(E)=63.314 E(BOND)=248.767 E(ANGL)=405.746 | | E(IMPR)=72.207 E(VDW )=24.776 E(CDIH)=60.550 E(NOE )=3.542 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1624.735 E(kin)=794.232 temperature=990.522 | | Etotal =830.503 grad(E)=62.096 E(BOND)=279.447 E(ANGL)=353.121 | | E(IMPR)=77.871 E(VDW )=30.391 E(CDIH)=67.702 E(NOE )=21.971 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1631.139 E(kin)=803.663 temperature=1002.285 | | Etotal =827.475 grad(E)=64.588 E(BOND)=285.340 E(ANGL)=357.992 | | E(IMPR)=70.933 E(VDW )=30.985 E(CDIH)=65.622 E(NOE )=16.604 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1635.146 E(kin)=801.949 temperature=1000.147 | | Etotal =833.196 grad(E)=63.084 E(BOND)=252.428 E(ANGL)=391.176 | | E(IMPR)=88.140 E(VDW )=34.023 E(CDIH)=57.414 E(NOE )=10.017 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1623.660 E(kin)=778.880 temperature=971.376 | | Etotal =844.780 grad(E)=61.122 E(BOND)=250.358 E(ANGL)=396.562 | | E(IMPR)=88.622 E(VDW )=33.415 E(CDIH)=54.090 E(NOE )=21.733 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1603.250 E(kin)=777.975 temperature=970.247 | | Etotal =825.275 grad(E)=62.117 E(BOND)=248.225 E(ANGL)=382.052 | | E(IMPR)=94.027 E(VDW )=31.212 E(CDIH)=45.249 E(NOE )=24.510 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1622.746 E(kin)=809.142 temperature=1009.117 | | Etotal =813.604 grad(E)=61.331 E(BOND)=269.581 E(ANGL)=366.649 | | E(IMPR)=90.627 E(VDW )=30.089 E(CDIH)=43.017 E(NOE )=13.641 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1657.773 E(kin)=825.626 temperature=1029.675 | | Etotal =832.148 grad(E)=62.850 E(BOND)=266.328 E(ANGL)=395.654 | | E(IMPR)=73.191 E(VDW )=28.624 E(CDIH)=51.417 E(NOE )=16.933 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1659.901 E(kin)=756.458 temperature=943.413 | | Etotal =903.442 grad(E)=66.458 E(BOND)=291.096 E(ANGL)=426.158 | | E(IMPR)=81.458 E(VDW )=27.215 E(CDIH)=53.071 E(NOE )=24.444 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1630.041 E(kin)=815.984 temperature=1017.650 | | Etotal =814.057 grad(E)=61.276 E(BOND)=256.604 E(ANGL)=373.131 | | E(IMPR)=96.052 E(VDW )=25.590 E(CDIH)=46.998 E(NOE )=15.682 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1638.695 E(kin)=799.324 temperature=996.872 | | Etotal =839.371 grad(E)=65.192 E(BOND)=267.301 E(ANGL)=385.051 | | E(IMPR)=80.762 E(VDW )=25.661 E(CDIH)=54.837 E(NOE )=25.759 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1677.782 E(kin)=779.596 temperature=972.269 | | Etotal =898.186 grad(E)=68.033 E(BOND)=296.295 E(ANGL)=408.152 | | E(IMPR)=74.054 E(VDW )=26.583 E(CDIH)=59.976 E(NOE )=33.127 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1653.608 E(kin)=775.144 temperature=966.716 | | Etotal =878.465 grad(E)=63.954 E(BOND)=249.824 E(ANGL)=442.968 | | E(IMPR)=70.702 E(VDW )=26.005 E(CDIH)=59.460 E(NOE )=29.506 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1649.319 E(kin)=801.792 temperature=999.950 | | Etotal =847.527 grad(E)=64.475 E(BOND)=249.543 E(ANGL)=393.883 | | E(IMPR)=90.791 E(VDW )=25.986 E(CDIH)=60.809 E(NOE )=26.515 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1683.336 E(kin)=849.398 temperature=1059.323 | | Etotal =833.938 grad(E)=61.596 E(BOND)=262.098 E(ANGL)=376.737 | | E(IMPR)=103.307 E(VDW )=26.871 E(CDIH)=51.882 E(NOE )=13.044 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1660.297 E(kin)=780.641 temperature=973.573 | | Etotal =879.655 grad(E)=64.410 E(BOND)=276.516 E(ANGL)=409.802 | | E(IMPR)=101.202 E(VDW )=28.715 E(CDIH)=51.272 E(NOE )=12.149 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1646.747 E(kin)=809.366 temperature=1009.397 | | Etotal =837.381 grad(E)=63.253 E(BOND)=247.313 E(ANGL)=399.108 | | E(IMPR)=95.445 E(VDW )=30.372 E(CDIH)=58.207 E(NOE )=6.935 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1671.256 E(kin)=825.698 temperature=1029.765 | | Etotal =845.558 grad(E)=61.890 E(BOND)=233.111 E(ANGL)=391.377 | | E(IMPR)=110.863 E(VDW )=34.320 E(CDIH)=64.069 E(NOE )=11.819 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1659.966 E(kin)=771.165 temperature=961.755 | | Etotal =888.801 grad(E)=63.501 E(BOND)=249.418 E(ANGL)=424.189 | | E(IMPR)=108.342 E(VDW )=36.600 E(CDIH)=60.222 E(NOE )=10.031 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1658.751 E(kin)=804.081 temperature=1002.805 | | Etotal =854.670 grad(E)=61.059 E(BOND)=262.388 E(ANGL)=364.290 | | E(IMPR)=121.656 E(VDW )=37.004 E(CDIH)=55.871 E(NOE )=13.461 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1669.880 E(kin)=816.474 temperature=1018.262 | | Etotal =853.406 grad(E)=65.908 E(BOND)=246.050 E(ANGL)=383.437 | | E(IMPR)=113.265 E(VDW )=35.134 E(CDIH)=54.007 E(NOE )=21.512 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1629.446 E(kin)=779.536 temperature=972.194 | | Etotal =849.910 grad(E)=66.532 E(BOND)=277.789 E(ANGL)=384.080 | | E(IMPR)=94.977 E(VDW )=30.815 E(CDIH)=53.472 E(NOE )=8.778 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1655.545 E(kin)=781.604 temperature=974.773 | | Etotal =873.942 grad(E)=67.427 E(BOND)=276.288 E(ANGL)=397.641 | | E(IMPR)=98.769 E(VDW )=28.052 E(CDIH)=60.099 E(NOE )=13.093 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1654.075 E(kin)=839.261 temperature=1046.680 | | Etotal =814.814 grad(E)=63.800 E(BOND)=241.218 E(ANGL)=406.619 | | E(IMPR)=82.693 E(VDW )=25.175 E(CDIH)=48.900 E(NOE )=10.208 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1638.845 E(kin)=829.572 temperature=1034.596 | | Etotal =809.273 grad(E)=64.146 E(BOND)=251.500 E(ANGL)=391.226 | | E(IMPR)=88.940 E(VDW )=24.172 E(CDIH)=47.769 E(NOE )=5.666 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1607.236 E(kin)=818.545 temperature=1020.844 | | Etotal =788.691 grad(E)=63.902 E(BOND)=293.010 E(ANGL)=339.977 | | E(IMPR)=68.538 E(VDW )=20.881 E(CDIH)=50.401 E(NOE )=15.885 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1616.571 E(kin)=813.270 temperature=1014.265 | | Etotal =803.301 grad(E)=64.175 E(BOND)=238.858 E(ANGL)=405.714 | | E(IMPR)=81.413 E(VDW )=20.509 E(CDIH)=43.014 E(NOE )=13.793 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1606.199 E(kin)=791.765 temperature=987.445 | | Etotal =814.435 grad(E)=66.458 E(BOND)=257.487 E(ANGL)=406.956 | | E(IMPR)=74.671 E(VDW )=19.477 E(CDIH)=43.420 E(NOE )=12.423 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1614.957 E(kin)=831.485 temperature=1036.982 | | Etotal =783.472 grad(E)=64.051 E(BOND)=243.973 E(ANGL)=397.785 | | E(IMPR)=73.762 E(VDW )=18.017 E(CDIH)=37.387 E(NOE )=12.547 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1607.075 E(kin)=759.264 temperature=946.912 | | Etotal =847.811 grad(E)=69.482 E(BOND)=270.903 E(ANGL)=422.665 | | E(IMPR)=94.086 E(VDW )=18.577 E(CDIH)=33.226 E(NOE )=8.354 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1585.810 E(kin)=783.746 temperature=977.444 | | Etotal =802.064 grad(E)=64.617 E(BOND)=252.900 E(ANGL)=373.243 | | E(IMPR)=95.237 E(VDW )=19.756 E(CDIH)=41.887 E(NOE )=19.041 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1597.046 E(kin)=766.485 temperature=955.917 | | Etotal =830.562 grad(E)=66.974 E(BOND)=272.950 E(ANGL)=392.785 | | E(IMPR)=87.516 E(VDW )=21.565 E(CDIH)=39.274 E(NOE )=16.471 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1605.451 E(kin)=775.656 temperature=967.356 | | Etotal =829.795 grad(E)=64.418 E(BOND)=277.258 E(ANGL)=384.444 | | E(IMPR)=94.580 E(VDW )=21.542 E(CDIH)=35.275 E(NOE )=16.695 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1572.703 E(kin)=810.342 temperature=1010.614 | | Etotal =762.361 grad(E)=63.529 E(BOND)=259.501 E(ANGL)=350.480 | | E(IMPR)=76.166 E(VDW )=20.804 E(CDIH)=34.533 E(NOE )=20.877 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1568.215 E(kin)=825.820 temperature=1029.917 | | Etotal =742.395 grad(E)=63.667 E(BOND)=266.689 E(ANGL)=339.972 | | E(IMPR)=63.376 E(VDW )=22.696 E(CDIH)=36.136 E(NOE )=13.526 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1544.734 E(kin)=741.693 temperature=924.999 | | Etotal =803.041 grad(E)=64.096 E(BOND)=237.205 E(ANGL)=430.923 | | E(IMPR)=69.578 E(VDW )=21.032 E(CDIH)=30.189 E(NOE )=14.114 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1604.277 E(kin)=836.498 temperature=1043.234 | | Etotal =767.780 grad(E)=65.802 E(BOND)=244.951 E(ANGL)=349.935 | | E(IMPR)=95.221 E(VDW )=21.606 E(CDIH)=31.164 E(NOE )=24.903 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1596.311 E(kin)=817.177 temperature=1019.137 | | Etotal =779.134 grad(E)=62.869 E(BOND)=265.326 E(ANGL)=358.435 | | E(IMPR)=86.426 E(VDW )=20.719 E(CDIH)=30.419 E(NOE )=17.809 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1599.045 E(kin)=755.096 temperature=941.713 | | Etotal =843.950 grad(E)=66.702 E(BOND)=275.803 E(ANGL)=395.196 | | E(IMPR)=86.501 E(VDW )=20.090 E(CDIH)=37.773 E(NOE )=28.586 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1622.877 E(kin)=854.514 temperature=1065.702 | | Etotal =768.363 grad(E)=61.838 E(BOND)=196.570 E(ANGL)=400.022 | | E(IMPR)=80.371 E(VDW )=20.562 E(CDIH)=47.218 E(NOE )=23.620 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1645.458 E(kin)=817.370 temperature=1019.379 | | Etotal =828.088 grad(E)=62.675 E(BOND)=268.344 E(ANGL)=390.791 | | E(IMPR)=72.929 E(VDW )=22.186 E(CDIH)=44.331 E(NOE )=29.506 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1641.947 E(kin)=783.824 temperature=977.542 | | Etotal =858.123 grad(E)=65.532 E(BOND)=286.703 E(ANGL)=379.108 | | E(IMPR)=93.896 E(VDW )=24.278 E(CDIH)=40.293 E(NOE )=33.845 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1640.737 E(kin)=821.893 temperature=1025.020 | | Etotal =818.843 grad(E)=63.455 E(BOND)=268.318 E(ANGL)=374.557 | | E(IMPR)=83.054 E(VDW )=22.637 E(CDIH)=42.315 E(NOE )=27.963 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1614.514 E(kin)=813.668 temperature=1014.761 | | Etotal =800.847 grad(E)=62.674 E(BOND)=257.992 E(ANGL)=381.685 | | E(IMPR)=81.542 E(VDW )=20.700 E(CDIH)=30.489 E(NOE )=28.438 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1621.504 E(kin)=815.005 temperature=1016.430 | | Etotal =806.499 grad(E)=65.148 E(BOND)=267.794 E(ANGL)=389.162 | | E(IMPR)=82.983 E(VDW )=20.365 E(CDIH)=32.941 E(NOE )=13.254 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1589.171 E(kin)=786.279 temperature=980.604 | | Etotal =802.892 grad(E)=64.577 E(BOND)=275.241 E(ANGL)=375.466 | | E(IMPR)=65.917 E(VDW )=20.503 E(CDIH)=38.432 E(NOE )=27.332 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1603.062 E(kin)=803.961 temperature=1002.656 | | Etotal =799.101 grad(E)=65.190 E(BOND)=265.764 E(ANGL)=382.965 | | E(IMPR)=77.681 E(VDW )=19.793 E(CDIH)=32.196 E(NOE )=20.702 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1575.906 E(kin)=776.813 temperature=968.798 | | Etotal =799.093 grad(E)=64.425 E(BOND)=272.093 E(ANGL)=378.697 | | E(IMPR)=61.851 E(VDW )=18.438 E(CDIH)=53.960 E(NOE )=14.054 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1585.155 E(kin)=771.058 temperature=961.622 | | Etotal =814.097 grad(E)=66.735 E(BOND)=290.286 E(ANGL)=371.901 | | E(IMPR)=81.679 E(VDW )=19.033 E(CDIH)=42.590 E(NOE )=8.608 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1601.292 E(kin)=794.117 temperature=990.379 | | Etotal =807.175 grad(E)=65.183 E(BOND)=238.203 E(ANGL)=382.602 | | E(IMPR)=105.068 E(VDW )=19.108 E(CDIH)=39.277 E(NOE )=22.917 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1585.433 E(kin)=802.313 temperature=1000.601 | | Etotal =783.120 grad(E)=64.304 E(BOND)=240.310 E(ANGL)=381.786 | | E(IMPR)=77.715 E(VDW )=20.788 E(CDIH)=40.236 E(NOE )=22.285 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1618.100 E(kin)=777.470 temperature=969.617 | | Etotal =840.630 grad(E)=64.227 E(BOND)=242.626 E(ANGL)=387.097 | | E(IMPR)=119.599 E(VDW )=23.211 E(CDIH)=42.298 E(NOE )=25.798 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1624.558 E(kin)=820.228 temperature=1022.943 | | Etotal =804.330 grad(E)=62.197 E(BOND)=253.907 E(ANGL)=375.884 | | E(IMPR)=92.256 E(VDW )=24.571 E(CDIH)=37.243 E(NOE )=20.470 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1592.100 E(kin)=847.382 temperature=1056.808 | | Etotal =744.718 grad(E)=65.331 E(BOND)=281.852 E(ANGL)=329.551 | | E(IMPR)=63.265 E(VDW )=25.877 E(CDIH)=33.315 E(NOE )=10.859 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1571.680 E(kin)=799.505 temperature=997.099 | | Etotal =772.174 grad(E)=63.588 E(BOND)=263.577 E(ANGL)=370.498 | | E(IMPR)=66.863 E(VDW )=28.257 E(CDIH)=36.181 E(NOE )=6.798 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1589.427 E(kin)=854.949 temperature=1066.246 | | Etotal =734.478 grad(E)=63.005 E(BOND)=232.779 E(ANGL)=339.714 | | E(IMPR)=83.514 E(VDW )=28.318 E(CDIH)=41.668 E(NOE )=8.485 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1583.959 E(kin)=785.087 temperature=979.117 | | Etotal =798.872 grad(E)=65.168 E(BOND)=264.151 E(ANGL)=372.935 | | E(IMPR)=78.460 E(VDW )=28.867 E(CDIH)=45.058 E(NOE )=9.402 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1599.308 E(kin)=841.511 temperature=1049.487 | | Etotal =757.796 grad(E)=62.750 E(BOND)=255.734 E(ANGL)=358.380 | | E(IMPR)=59.765 E(VDW )=28.045 E(CDIH)=38.759 E(NOE )=17.112 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1612.862 E(kin)=856.307 temperature=1067.939 | | Etotal =756.554 grad(E)=64.175 E(BOND)=249.970 E(ANGL)=359.824 | | E(IMPR)=63.219 E(VDW )=27.687 E(CDIH)=44.088 E(NOE )=11.766 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1608.673 E(kin)=808.513 temperature=1008.333 | | Etotal =800.160 grad(E)=62.883 E(BOND)=250.741 E(ANGL)=371.708 | | E(IMPR)=96.747 E(VDW )=27.186 E(CDIH)=38.053 E(NOE )=15.724 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1624.691 E(kin)=797.874 temperature=995.064 | | Etotal =826.817 grad(E)=66.306 E(BOND)=252.295 E(ANGL)=401.853 | | E(IMPR)=78.306 E(VDW )=28.408 E(CDIH)=46.229 E(NOE )=19.727 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1610.632 E(kin)=816.115 temperature=1017.814 | | Etotal =794.516 grad(E)=62.904 E(BOND)=278.575 E(ANGL)=356.352 | | E(IMPR)=72.705 E(VDW )=28.423 E(CDIH)=39.763 E(NOE )=18.699 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1612.571 E(kin)=797.559 temperature=994.672 | | Etotal =815.011 grad(E)=65.005 E(BOND)=268.386 E(ANGL)=386.684 | | E(IMPR)=75.991 E(VDW )=29.765 E(CDIH)=44.377 E(NOE )=9.809 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1615.725 E(kin)=815.657 temperature=1017.242 | | Etotal =800.068 grad(E)=64.313 E(BOND)=251.649 E(ANGL)=371.479 | | E(IMPR)=75.192 E(VDW )=33.267 E(CDIH)=38.306 E(NOE )=30.175 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1626.527 E(kin)=788.545 temperature=983.429 | | Etotal =837.982 grad(E)=65.787 E(BOND)=244.970 E(ANGL)=434.470 | | E(IMPR)=74.173 E(VDW )=34.742 E(CDIH)=30.664 E(NOE )=18.964 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1651.249 E(kin)=835.202 temperature=1041.618 | | Etotal =816.047 grad(E)=62.940 E(BOND)=238.503 E(ANGL)=395.699 | | E(IMPR)=93.390 E(VDW )=34.278 E(CDIH)=33.391 E(NOE )=20.785 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1629.883 E(kin)=810.887 temperature=1011.294 | | Etotal =818.996 grad(E)=65.689 E(BOND)=282.493 E(ANGL)=344.862 | | E(IMPR)=101.870 E(VDW )=33.973 E(CDIH)=29.827 E(NOE )=25.971 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1647.839 E(kin)=825.502 temperature=1029.521 | | Etotal =822.337 grad(E)=64.269 E(BOND)=285.488 E(ANGL)=359.888 | | E(IMPR)=79.984 E(VDW )=34.021 E(CDIH)=35.534 E(NOE )=27.423 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1601.246 E(kin)=813.139 temperature=1014.101 | | Etotal =788.108 grad(E)=65.109 E(BOND)=271.855 E(ANGL)=354.340 | | E(IMPR)=75.702 E(VDW )=33.014 E(CDIH)=32.614 E(NOE )=20.583 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1647.189 E(kin)=819.753 temperature=1022.350 | | Etotal =827.436 grad(E)=67.062 E(BOND)=256.882 E(ANGL)=410.080 | | E(IMPR)=71.080 E(VDW )=33.008 E(CDIH)=41.039 E(NOE )=15.346 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1635.568 E(kin)=819.907 temperature=1022.543 | | Etotal =815.660 grad(E)=65.711 E(BOND)=266.701 E(ANGL)=381.769 | | E(IMPR)=87.133 E(VDW )=32.515 E(CDIH)=29.455 E(NOE )=18.086 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1617.417 E(kin)=840.851 temperature=1048.663 | | Etotal =776.566 grad(E)=64.074 E(BOND)=234.079 E(ANGL)=386.853 | | E(IMPR)=80.812 E(VDW )=30.495 E(CDIH)=23.748 E(NOE )=20.578 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1639.406 E(kin)=765.061 temperature=954.142 | | Etotal =874.344 grad(E)=66.464 E(BOND)=256.845 E(ANGL)=442.406 | | E(IMPR)=100.509 E(VDW )=28.551 E(CDIH)=26.683 E(NOE )=19.350 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1617.271 E(kin)=789.910 temperature=985.131 | | Etotal =827.362 grad(E)=65.480 E(BOND)=271.325 E(ANGL)=399.410 | | E(IMPR)=81.677 E(VDW )=24.715 E(CDIH)=30.357 E(NOE )=19.878 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1613.040 E(kin)=772.656 temperature=963.613 | | Etotal =840.385 grad(E)=66.358 E(BOND)=286.425 E(ANGL)=407.566 | | E(IMPR)=80.795 E(VDW )=22.589 E(CDIH)=30.892 E(NOE )=12.118 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1611.256 E(kin)=741.741 temperature=925.059 | | Etotal =869.515 grad(E)=67.028 E(BOND)=275.359 E(ANGL)=407.328 | | E(IMPR)=106.720 E(VDW )=20.328 E(CDIH)=40.404 E(NOE )=19.378 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1622.004 E(kin)=813.151 temperature=1014.117 | | Etotal =808.853 grad(E)=65.392 E(BOND)=249.229 E(ANGL)=418.859 | | E(IMPR)=66.947 E(VDW )=20.389 E(CDIH)=27.476 E(NOE )=25.953 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1634.852 E(kin)=839.955 temperature=1047.546 | | Etotal =794.897 grad(E)=62.822 E(BOND)=276.513 E(ANGL)=363.116 | | E(IMPR)=93.193 E(VDW )=19.315 E(CDIH)=24.508 E(NOE )=18.252 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1597.960 E(kin)=797.454 temperature=994.540 | | Etotal =800.506 grad(E)=62.142 E(BOND)=230.097 E(ANGL)=422.664 | | E(IMPR)=77.901 E(VDW )=17.698 E(CDIH)=29.734 E(NOE )=22.412 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1619.406 E(kin)=837.698 temperature=1044.731 | | Etotal =781.708 grad(E)=64.159 E(BOND)=258.951 E(ANGL)=380.299 | | E(IMPR)=83.304 E(VDW )=17.557 E(CDIH)=29.043 E(NOE )=12.555 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1595.253 E(kin)=814.210 temperature=1015.438 | | Etotal =781.043 grad(E)=63.076 E(BOND)=253.967 E(ANGL)=372.430 | | E(IMPR)=92.478 E(VDW )=15.568 E(CDIH)=31.281 E(NOE )=15.320 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1576.731 E(kin)=797.219 temperature=994.247 | | Etotal =779.513 grad(E)=64.977 E(BOND)=267.183 E(ANGL)=368.214 | | E(IMPR)=81.736 E(VDW )=14.606 E(CDIH)=26.175 E(NOE )=21.599 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1594.357 E(kin)=777.736 temperature=969.949 | | Etotal =816.621 grad(E)=62.742 E(BOND)=264.186 E(ANGL)=369.111 | | E(IMPR)=93.110 E(VDW )=16.442 E(CDIH)=43.486 E(NOE )=30.286 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1606.762 E(kin)=826.336 temperature=1030.561 | | Etotal =780.426 grad(E)=64.712 E(BOND)=266.389 E(ANGL)=361.881 | | E(IMPR)=79.271 E(VDW )=17.018 E(CDIH)=36.552 E(NOE )=19.314 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1596.145 E(kin)=797.189 temperature=994.210 | | Etotal =798.956 grad(E)=65.068 E(BOND)=272.380 E(ANGL)=393.238 | | E(IMPR)=76.809 E(VDW )=16.018 E(CDIH)=26.887 E(NOE )=13.624 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1630.666 E(kin)=815.723 temperature=1017.325 | | Etotal =814.943 grad(E)=65.485 E(BOND)=290.277 E(ANGL)=374.838 | | E(IMPR)=75.625 E(VDW )=16.252 E(CDIH)=26.198 E(NOE )=31.754 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1598.483 E(kin)=786.324 temperature=980.659 | | Etotal =812.160 grad(E)=62.773 E(BOND)=250.472 E(ANGL)=403.036 | | E(IMPR)=87.441 E(VDW )=16.967 E(CDIH)=29.948 E(NOE )=24.296 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1587.093 E(kin)=779.648 temperature=972.333 | | Etotal =807.445 grad(E)=66.219 E(BOND)=254.726 E(ANGL)=383.907 | | E(IMPR)=81.352 E(VDW )=18.496 E(CDIH)=37.531 E(NOE )=31.433 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1610.118 E(kin)=772.034 temperature=962.838 | | Etotal =838.084 grad(E)=65.996 E(BOND)=250.828 E(ANGL)=433.571 | | E(IMPR)=70.725 E(VDW )=19.273 E(CDIH)=36.713 E(NOE )=26.975 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1588.228 E(kin)=787.239 temperature=981.801 | | Etotal =800.989 grad(E)=64.461 E(BOND)=269.246 E(ANGL)=368.204 | | E(IMPR)=96.353 E(VDW )=17.608 E(CDIH)=27.076 E(NOE )=22.501 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1595.698 E(kin)=807.619 temperature=1007.217 | | Etotal =788.079 grad(E)=64.849 E(BOND)=252.860 E(ANGL)=379.546 | | E(IMPR)=89.526 E(VDW )=15.572 E(CDIH)=28.584 E(NOE )=21.991 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1626.422 E(kin)=786.171 temperature=980.469 | | Etotal =840.251 grad(E)=64.746 E(BOND)=285.973 E(ANGL)=409.775 | | E(IMPR)=80.702 E(VDW )=16.139 E(CDIH)=29.128 E(NOE )=18.535 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1611.289 E(kin)=781.859 temperature=975.092 | | Etotal =829.429 grad(E)=63.897 E(BOND)=262.739 E(ANGL)=424.331 | | E(IMPR)=72.316 E(VDW )=16.580 E(CDIH)=29.167 E(NOE )=24.297 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1605.742 E(kin)=803.783 temperature=1002.433 | | Etotal =801.960 grad(E)=66.501 E(BOND)=261.058 E(ANGL)=403.501 | | E(IMPR)=73.818 E(VDW )=17.699 E(CDIH)=31.848 E(NOE )=14.036 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1622.525 E(kin)=792.059 temperature=987.812 | | Etotal =830.467 grad(E)=66.733 E(BOND)=285.922 E(ANGL)=390.641 | | E(IMPR)=71.400 E(VDW )=17.698 E(CDIH)=37.699 E(NOE )=27.106 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1593.002 E(kin)=766.411 temperature=955.825 | | Etotal =826.591 grad(E)=66.953 E(BOND)=300.518 E(ANGL)=372.275 | | E(IMPR)=85.698 E(VDW )=16.886 E(CDIH)=28.376 E(NOE )=22.838 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1611.495 E(kin)=762.997 temperature=951.567 | | Etotal =848.499 grad(E)=68.462 E(BOND)=253.289 E(ANGL)=438.164 | | E(IMPR)=74.702 E(VDW )=15.545 E(CDIH)=36.217 E(NOE )=30.583 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1614.459 E(kin)=813.471 temperature=1014.516 | | Etotal =800.988 grad(E)=63.279 E(BOND)=271.916 E(ANGL)=349.560 | | E(IMPR)=95.930 E(VDW )=17.030 E(CDIH)=51.636 E(NOE )=14.915 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1651.321 E(kin)=800.962 temperature=998.915 | | Etotal =850.359 grad(E)=66.166 E(BOND)=281.439 E(ANGL)=403.349 | | E(IMPR)=92.753 E(VDW )=18.233 E(CDIH)=41.073 E(NOE )=13.512 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1634.790 E(kin)=776.996 temperature=969.026 | | Etotal =857.794 grad(E)=66.490 E(BOND)=287.915 E(ANGL)=437.529 | | E(IMPR)=62.882 E(VDW )=17.501 E(CDIH)=27.402 E(NOE )=24.566 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1605.140 E(kin)=748.846 temperature=933.919 | | Etotal =856.294 grad(E)=67.426 E(BOND)=306.134 E(ANGL)=401.322 | | E(IMPR)=78.910 E(VDW )=18.877 E(CDIH)=37.614 E(NOE )=13.439 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1619.740 E(kin)=786.212 temperature=980.520 | | Etotal =833.529 grad(E)=66.779 E(BOND)=296.391 E(ANGL)=372.496 | | E(IMPR)=95.501 E(VDW )=20.021 E(CDIH)=33.357 E(NOE )=15.763 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1598.552 E(kin)=774.246 temperature=965.597 | | Etotal =824.306 grad(E)=66.829 E(BOND)=274.598 E(ANGL)=393.848 | | E(IMPR)=82.547 E(VDW )=18.753 E(CDIH)=32.842 E(NOE )=21.719 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1613.301 E(kin)=784.158 temperature=977.958 | | Etotal =829.143 grad(E)=68.393 E(BOND)=280.419 E(ANGL)=400.141 | | E(IMPR)=73.188 E(VDW )=17.695 E(CDIH)=35.504 E(NOE )=22.196 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1614.233 E(kin)=755.699 temperature=942.466 | | Etotal =858.534 grad(E)=67.207 E(BOND)=290.741 E(ANGL)=407.444 | | E(IMPR)=88.568 E(VDW )=16.910 E(CDIH)=33.578 E(NOE )=21.293 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1619.445 E(kin)=792.151 temperature=987.926 | | Etotal =827.295 grad(E)=66.069 E(BOND)=265.986 E(ANGL)=398.990 | | E(IMPR)=92.722 E(VDW )=16.451 E(CDIH)=34.965 E(NOE )=18.181 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1636.715 E(kin)=768.655 temperature=958.623 | | Etotal =868.061 grad(E)=65.239 E(BOND)=281.439 E(ANGL)=425.708 | | E(IMPR)=95.301 E(VDW )=17.672 E(CDIH)=30.832 E(NOE )=17.108 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1619.562 E(kin)=836.718 temperature=1043.508 | | Etotal =782.845 grad(E)=62.519 E(BOND)=252.387 E(ANGL)=363.063 | | E(IMPR)=88.981 E(VDW )=16.634 E(CDIH)=43.077 E(NOE )=18.702 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1623.361 E(kin)=869.292 temperature=1084.133 | | Etotal =754.068 grad(E)=59.796 E(BOND)=234.447 E(ANGL)=349.846 | | E(IMPR)=87.291 E(VDW )=18.401 E(CDIH)=38.987 E(NOE )=25.097 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1632.302 E(kin)=845.027 temperature=1053.871 | | Etotal =787.275 grad(E)=65.437 E(BOND)=268.412 E(ANGL)=353.886 | | E(IMPR)=88.436 E(VDW )=19.551 E(CDIH)=42.071 E(NOE )=14.919 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1611.382 E(kin)=786.501 temperature=980.880 | | Etotal =824.881 grad(E)=65.466 E(BOND)=284.437 E(ANGL)=377.899 | | E(IMPR)=78.490 E(VDW )=20.251 E(CDIH)=42.180 E(NOE )=21.625 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1652.063 E(kin)=795.596 temperature=992.223 | | Etotal =856.467 grad(E)=65.133 E(BOND)=277.995 E(ANGL)=424.211 | | E(IMPR)=74.085 E(VDW )=22.110 E(CDIH)=44.004 E(NOE )=14.062 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1620.791 E(kin)=793.085 temperature=989.091 | | Etotal =827.707 grad(E)=66.123 E(BOND)=269.849 E(ANGL)=405.764 | | E(IMPR)=75.228 E(VDW )=20.886 E(CDIH)=37.991 E(NOE )=17.988 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1595.538 E(kin)=779.469 temperature=972.110 | | Etotal =816.069 grad(E)=65.853 E(BOND)=280.228 E(ANGL)=382.159 | | E(IMPR)=69.988 E(VDW )=20.674 E(CDIH)=36.280 E(NOE )=26.740 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1622.423 E(kin)=761.808 temperature=950.085 | | Etotal =860.615 grad(E)=68.454 E(BOND)=273.602 E(ANGL)=399.325 | | E(IMPR)=103.039 E(VDW )=20.790 E(CDIH)=35.831 E(NOE )=28.028 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1625.062 E(kin)=808.606 temperature=1008.449 | | Etotal =816.456 grad(E)=63.959 E(BOND)=284.235 E(ANGL)=366.569 | | E(IMPR)=81.945 E(VDW )=19.367 E(CDIH)=51.107 E(NOE )=13.233 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1611.218 E(kin)=795.054 temperature=991.548 | | Etotal =816.163 grad(E)=66.085 E(BOND)=279.807 E(ANGL)=376.831 | | E(IMPR)=75.320 E(VDW )=21.699 E(CDIH)=52.413 E(NOE )=10.093 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1620.726 E(kin)=863.632 temperature=1077.075 | | Etotal =757.094 grad(E)=62.274 E(BOND)=247.958 E(ANGL)=337.949 | | E(IMPR)=75.482 E(VDW )=20.057 E(CDIH)=47.682 E(NOE )=27.965 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1611.659 E(kin)=844.100 temperature=1052.715 | | Etotal =767.559 grad(E)=63.685 E(BOND)=265.288 E(ANGL)=361.287 | | E(IMPR)=67.060 E(VDW )=17.600 E(CDIH)=41.457 E(NOE )=14.866 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1613.918 E(kin)=800.993 temperature=998.954 | | Etotal =812.925 grad(E)=65.753 E(BOND)=287.016 E(ANGL)=380.249 | | E(IMPR)=67.639 E(VDW )=19.180 E(CDIH)=34.867 E(NOE )=23.972 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1602.138 E(kin)=759.398 temperature=947.079 | | Etotal =842.740 grad(E)=66.215 E(BOND)=293.352 E(ANGL)=392.158 | | E(IMPR)=79.100 E(VDW )=20.235 E(CDIH)=33.745 E(NOE )=24.150 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1645.736 E(kin)=799.710 temperature=997.354 | | Etotal =846.026 grad(E)=67.791 E(BOND)=295.620 E(ANGL)=361.819 | | E(IMPR)=97.060 E(VDW )=19.264 E(CDIH)=49.573 E(NOE )=22.689 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1682.918 E(kin)=828.049 temperature=1032.697 | | Etotal =854.869 grad(E)=66.686 E(BOND)=283.958 E(ANGL)=391.456 | | E(IMPR)=85.314 E(VDW )=20.089 E(CDIH)=44.079 E(NOE )=29.973 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1626.151 E(kin)=816.899 temperature=1018.791 | | Etotal =809.253 grad(E)=67.212 E(BOND)=280.229 E(ANGL)=362.930 | | E(IMPR)=67.363 E(VDW )=20.888 E(CDIH)=45.716 E(NOE )=32.127 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1668.909 E(kin)=832.055 temperature=1037.693 | | Etotal =836.854 grad(E)=64.584 E(BOND)=251.005 E(ANGL)=412.449 | | E(IMPR)=71.472 E(VDW )=20.192 E(CDIH)=51.012 E(NOE )=30.724 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1610.690 E(kin)=799.160 temperature=996.668 | | Etotal =811.530 grad(E)=66.603 E(BOND)=256.540 E(ANGL)=407.234 | | E(IMPR)=74.623 E(VDW )=19.422 E(CDIH)=39.234 E(NOE )=14.477 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1616.422 E(kin)=773.133 temperature=964.209 | | Etotal =843.289 grad(E)=67.615 E(BOND)=275.699 E(ANGL)=418.184 | | E(IMPR)=67.275 E(VDW )=20.706 E(CDIH)=48.341 E(NOE )=13.084 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1637.828 E(kin)=794.914 temperature=991.373 | | Etotal =842.915 grad(E)=67.731 E(BOND)=283.308 E(ANGL)=406.516 | | E(IMPR)=74.390 E(VDW )=19.451 E(CDIH)=44.882 E(NOE )=14.368 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1630.183 E(kin)=794.295 temperature=990.601 | | Etotal =835.888 grad(E)=69.532 E(BOND)=289.613 E(ANGL)=366.649 | | E(IMPR)=98.099 E(VDW )=19.475 E(CDIH)=43.978 E(NOE )=18.075 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1614.449 E(kin)=794.849 temperature=991.291 | | Etotal =819.600 grad(E)=64.272 E(BOND)=273.299 E(ANGL)=347.021 | | E(IMPR)=106.382 E(VDW )=20.009 E(CDIH)=44.415 E(NOE )=28.474 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1610.585 E(kin)=809.289 temperature=1009.300 | | Etotal =801.297 grad(E)=65.358 E(BOND)=269.644 E(ANGL)=388.138 | | E(IMPR)=78.679 E(VDW )=18.866 E(CDIH)=37.076 E(NOE )=8.893 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1611.864 E(kin)=764.649 temperature=953.628 | | Etotal =847.215 grad(E)=68.312 E(BOND)=285.324 E(ANGL)=407.877 | | E(IMPR)=82.236 E(VDW )=17.564 E(CDIH)=43.951 E(NOE )=10.263 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1617.135 E(kin)=819.538 temperature=1022.082 | | Etotal =797.598 grad(E)=65.160 E(BOND)=257.035 E(ANGL)=369.974 | | E(IMPR)=97.228 E(VDW )=15.925 E(CDIH)=48.451 E(NOE )=8.984 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1632.271 E(kin)=771.319 temperature=961.946 | | Etotal =860.952 grad(E)=68.846 E(BOND)=309.291 E(ANGL)=385.046 | | E(IMPR)=85.445 E(VDW )=17.286 E(CDIH)=52.762 E(NOE )=11.122 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1633.583 E(kin)=773.719 temperature=964.939 | | Etotal =859.864 grad(E)=67.853 E(BOND)=268.442 E(ANGL)=422.308 | | E(IMPR)=82.106 E(VDW )=17.659 E(CDIH)=55.517 E(NOE )=13.832 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1615.158 E(kin)=805.063 temperature=1004.030 | | Etotal =810.095 grad(E)=65.420 E(BOND)=227.125 E(ANGL)=411.965 | | E(IMPR)=86.858 E(VDW )=18.913 E(CDIH)=52.823 E(NOE )=12.412 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1662.569 E(kin)=813.471 temperature=1014.516 | | Etotal =849.098 grad(E)=68.336 E(BOND)=313.953 E(ANGL)=367.492 | | E(IMPR)=78.487 E(VDW )=20.029 E(CDIH)=52.903 E(NOE )=16.234 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1633.987 E(kin)=726.550 temperature=906.113 | | Etotal =907.437 grad(E)=71.921 E(BOND)=305.485 E(ANGL)=426.300 | | E(IMPR)=90.483 E(VDW )=19.410 E(CDIH)=40.930 E(NOE )=24.828 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1636.654 E(kin)=798.370 temperature=995.684 | | Etotal =838.284 grad(E)=69.985 E(BOND)=285.617 E(ANGL)=393.728 | | E(IMPR)=82.053 E(VDW )=20.267 E(CDIH)=43.018 E(NOE )=13.601 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1627.188 E(kin)=743.348 temperature=927.063 | | Etotal =883.840 grad(E)=70.640 E(BOND)=295.973 E(ANGL)=411.273 | | E(IMPR)=89.130 E(VDW )=21.215 E(CDIH)=41.449 E(NOE )=24.800 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1620.278 E(kin)=815.261 temperature=1016.749 | | Etotal =805.016 grad(E)=63.530 E(BOND)=239.477 E(ANGL)=370.874 | | E(IMPR)=104.244 E(VDW )=21.979 E(CDIH)=42.387 E(NOE )=26.054 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1649.635 E(kin)=825.674 temperature=1029.735 | | Etotal =823.961 grad(E)=66.969 E(BOND)=267.400 E(ANGL)=390.260 | | E(IMPR)=85.688 E(VDW )=22.723 E(CDIH)=39.387 E(NOE )=18.503 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1619.845 E(kin)=811.913 temperature=1012.573 | | Etotal =807.932 grad(E)=63.324 E(BOND)=263.055 E(ANGL)=381.503 | | E(IMPR)=85.078 E(VDW )=22.869 E(CDIH)=39.361 E(NOE )=16.066 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1622.366 E(kin)=853.294 temperature=1064.181 | | Etotal =769.071 grad(E)=64.726 E(BOND)=249.314 E(ANGL)=379.498 | | E(IMPR)=67.030 E(VDW )=20.468 E(CDIH)=35.980 E(NOE )=16.781 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1605.011 E(kin)=848.511 temperature=1058.216 | | Etotal =756.500 grad(E)=62.848 E(BOND)=261.319 E(ANGL)=357.768 | | E(IMPR)=69.916 E(VDW )=17.737 E(CDIH)=40.806 E(NOE )=8.954 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1603.578 E(kin)=817.272 temperature=1019.257 | | Etotal =786.306 grad(E)=63.833 E(BOND)=269.580 E(ANGL)=344.187 | | E(IMPR)=91.020 E(VDW )=16.303 E(CDIH)=49.935 E(NOE )=15.281 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1604.992 E(kin)=789.262 temperature=984.324 | | Etotal =815.730 grad(E)=63.563 E(BOND)=285.022 E(ANGL)=367.305 | | E(IMPR)=92.338 E(VDW )=16.053 E(CDIH)=41.391 E(NOE )=13.622 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1597.708 E(kin)=768.843 temperature=958.858 | | Etotal =828.866 grad(E)=68.245 E(BOND)=291.497 E(ANGL)=382.702 | | E(IMPR)=94.267 E(VDW )=15.516 E(CDIH)=28.026 E(NOE )=16.857 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1601.754 E(kin)=801.645 temperature=999.767 | | Etotal =800.109 grad(E)=66.869 E(BOND)=269.982 E(ANGL)=375.775 | | E(IMPR)=91.310 E(VDW )=13.494 E(CDIH)=28.807 E(NOE )=20.741 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1623.923 E(kin)=809.088 temperature=1009.050 | | Etotal =814.835 grad(E)=68.669 E(BOND)=268.429 E(ANGL)=375.223 | | E(IMPR)=96.694 E(VDW )=13.115 E(CDIH)=40.147 E(NOE )=21.227 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1629.108 E(kin)=808.703 temperature=1008.570 | | Etotal =820.405 grad(E)=68.264 E(BOND)=273.045 E(ANGL)=366.747 | | E(IMPR)=95.930 E(VDW )=15.120 E(CDIH)=43.516 E(NOE )=26.047 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1654.979 E(kin)=825.799 temperature=1029.891 | | Etotal =829.180 grad(E)=64.545 E(BOND)=255.719 E(ANGL)=405.708 | | E(IMPR)=88.182 E(VDW )=15.087 E(CDIH)=46.320 E(NOE )=18.165 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1613.711 E(kin)=809.712 temperature=1009.828 | | Etotal =803.999 grad(E)=65.523 E(BOND)=271.020 E(ANGL)=374.703 | | E(IMPR)=87.840 E(VDW )=15.769 E(CDIH)=39.756 E(NOE )=14.910 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1599.142 E(kin)=786.775 temperature=981.222 | | Etotal =812.367 grad(E)=68.053 E(BOND)=275.976 E(ANGL)=403.838 | | E(IMPR)=66.359 E(VDW )=15.464 E(CDIH)=37.651 E(NOE )=13.081 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1595.281 E(kin)=813.474 temperature=1014.520 | | Etotal =781.807 grad(E)=65.611 E(BOND)=258.620 E(ANGL)=371.493 | | E(IMPR)=83.731 E(VDW )=16.346 E(CDIH)=39.112 E(NOE )=12.505 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1614.182 E(kin)=744.810 temperature=928.886 | | Etotal =869.372 grad(E)=67.790 E(BOND)=308.530 E(ANGL)=389.899 | | E(IMPR)=98.981 E(VDW )=17.691 E(CDIH)=41.047 E(NOE )=13.224 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1596.519 E(kin)=789.199 temperature=984.246 | | Etotal =807.320 grad(E)=68.236 E(BOND)=301.124 E(ANGL)=350.481 | | E(IMPR)=85.630 E(VDW )=18.922 E(CDIH)=36.150 E(NOE )=15.014 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1623.154 E(kin)=789.401 temperature=984.497 | | Etotal =833.753 grad(E)=68.012 E(BOND)=266.279 E(ANGL)=404.715 | | E(IMPR)=87.648 E(VDW )=18.305 E(CDIH)=31.454 E(NOE )=25.351 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1610.533 E(kin)=814.635 temperature=1015.968 | | Etotal =795.898 grad(E)=66.537 E(BOND)=258.411 E(ANGL)=393.856 | | E(IMPR)=72.977 E(VDW )=16.976 E(CDIH)=34.762 E(NOE )=18.917 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1608.347 E(kin)=763.571 temperature=952.283 | | Etotal =844.776 grad(E)=70.438 E(BOND)=286.348 E(ANGL)=409.542 | | E(IMPR)=77.949 E(VDW )=18.345 E(CDIH)=36.533 E(NOE )=16.060 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1591.443 E(kin)=800.148 temperature=997.900 | | Etotal =791.295 grad(E)=68.396 E(BOND)=269.053 E(ANGL)=368.353 | | E(IMPR)=80.557 E(VDW )=19.270 E(CDIH)=39.256 E(NOE )=14.807 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1635.809 E(kin)=816.430 temperature=1018.206 | | Etotal =819.379 grad(E)=66.243 E(BOND)=275.396 E(ANGL)=363.646 | | E(IMPR)=95.332 E(VDW )=19.053 E(CDIH)=41.336 E(NOE )=24.616 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1622.996 E(kin)=815.450 temperature=1016.984 | | Etotal =807.546 grad(E)=66.631 E(BOND)=288.174 E(ANGL)=390.985 | | E(IMPR)=68.079 E(VDW )=18.035 E(CDIH)=35.658 E(NOE )=6.616 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1601.572 E(kin)=822.817 temperature=1026.172 | | Etotal =778.754 grad(E)=67.105 E(BOND)=239.402 E(ANGL)=386.391 | | E(IMPR)=77.235 E(VDW )=18.622 E(CDIH)=36.978 E(NOE )=20.127 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1627.345 E(kin)=771.575 temperature=962.266 | | Etotal =855.770 grad(E)=69.622 E(BOND)=308.485 E(ANGL)=390.125 | | E(IMPR)=71.587 E(VDW )=18.321 E(CDIH)=46.980 E(NOE )=20.271 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2745.497 E(kin)=783.509 temperature=977.149 | | Etotal =1961.988 grad(E)=151.642 E(BOND)=318.010 E(ANGL)=939.145 | | E(IMPR)=628.415 E(VDW )=18.879 E(CDIH)=37.074 E(NOE )=20.466 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1795.285 E(kin)=848.673 temperature=1058.419 | | Etotal =946.611 grad(E)=100.349 E(BOND)=322.425 E(ANGL)=405.006 | | E(IMPR)=149.051 E(VDW )=16.968 E(CDIH)=36.246 E(NOE )=16.915 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1747.025 E(kin)=823.398 temperature=1026.897 | | Etotal =923.627 grad(E)=97.235 E(BOND)=257.428 E(ANGL)=468.411 | | E(IMPR)=128.586 E(VDW )=16.894 E(CDIH)=38.364 E(NOE )=13.944 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1720.854 E(kin)=785.877 temperature=980.103 | | Etotal =934.977 grad(E)=97.770 E(BOND)=319.867 E(ANGL)=415.659 | | E(IMPR)=129.709 E(VDW )=16.648 E(CDIH)=33.778 E(NOE )=19.316 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1732.113 E(kin)=743.906 temperature=927.759 | | Etotal =988.206 grad(E)=104.064 E(BOND)=317.889 E(ANGL)=472.036 | | E(IMPR)=132.620 E(VDW )=16.114 E(CDIH)=32.990 E(NOE )=16.557 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1714.921 E(kin)=792.624 temperature=988.517 | | Etotal =922.297 grad(E)=96.389 E(BOND)=295.072 E(ANGL)=402.161 | | E(IMPR)=156.042 E(VDW )=15.132 E(CDIH)=29.775 E(NOE )=24.115 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1692.356 E(kin)=799.728 temperature=997.377 | | Etotal =892.628 grad(E)=92.237 E(BOND)=288.729 E(ANGL)=436.619 | | E(IMPR)=106.846 E(VDW )=14.436 E(CDIH)=29.259 E(NOE )=16.739 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1716.863 E(kin)=786.611 temperature=981.018 | | Etotal =930.251 grad(E)=95.666 E(BOND)=292.538 E(ANGL)=432.944 | | E(IMPR)=136.560 E(VDW )=13.291 E(CDIH)=37.029 E(NOE )=17.890 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1702.341 E(kin)=850.651 temperature=1060.885 | | Etotal =851.690 grad(E)=96.465 E(BOND)=293.791 E(ANGL)=362.736 | | E(IMPR)=135.972 E(VDW )=13.363 E(CDIH)=30.631 E(NOE )=15.197 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1693.637 E(kin)=789.930 temperature=985.157 | | Etotal =903.707 grad(E)=92.705 E(BOND)=275.596 E(ANGL)=446.289 | | E(IMPR)=108.787 E(VDW )=14.170 E(CDIH)=36.828 E(NOE )=22.037 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1702.988 E(kin)=742.367 temperature=925.839 | | Etotal =960.621 grad(E)=100.453 E(BOND)=295.983 E(ANGL)=466.368 | | E(IMPR)=138.782 E(VDW )=13.608 E(CDIH)=29.920 E(NOE )=15.961 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1694.810 E(kin)=785.236 temperature=979.303 | | Etotal =909.574 grad(E)=97.358 E(BOND)=293.671 E(ANGL)=442.887 | | E(IMPR)=107.562 E(VDW )=13.955 E(CDIH)=35.702 E(NOE )=15.798 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1715.096 E(kin)=822.976 temperature=1026.370 | | Etotal =892.121 grad(E)=95.787 E(BOND)=276.182 E(ANGL)=440.064 | | E(IMPR)=106.980 E(VDW )=14.356 E(CDIH)=32.769 E(NOE )=21.770 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1701.857 E(kin)=778.148 temperature=970.463 | | Etotal =923.709 grad(E)=91.413 E(BOND)=285.960 E(ANGL)=470.325 | | E(IMPR)=100.229 E(VDW )=14.341 E(CDIH)=30.853 E(NOE )=22.001 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1732.494 E(kin)=807.891 temperature=1007.557 | | Etotal =924.602 grad(E)=99.063 E(BOND)=292.393 E(ANGL)=424.979 | | E(IMPR)=129.183 E(VDW )=15.096 E(CDIH)=37.509 E(NOE )=25.442 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1731.079 E(kin)=796.940 temperature=993.900 | | Etotal =934.139 grad(E)=98.062 E(BOND)=315.521 E(ANGL)=415.114 | | E(IMPR)=123.276 E(VDW )=16.228 E(CDIH)=42.429 E(NOE )=21.570 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1732.460 E(kin)=833.545 temperature=1039.552 | | Etotal =898.915 grad(E)=97.090 E(BOND)=288.418 E(ANGL)=425.938 | | E(IMPR)=119.562 E(VDW )=16.303 E(CDIH)=28.732 E(NOE )=19.962 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1690.131 E(kin)=844.368 temperature=1053.049 | | Etotal =845.763 grad(E)=92.585 E(BOND)=305.703 E(ANGL)=362.068 | | E(IMPR)=109.834 E(VDW )=15.385 E(CDIH)=34.415 E(NOE )=18.358 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1702.060 E(kin)=777.646 temperature=969.837 | | Etotal =924.414 grad(E)=96.453 E(BOND)=319.027 E(ANGL)=403.771 | | E(IMPR)=128.645 E(VDW )=15.652 E(CDIH)=36.130 E(NOE )=21.189 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1708.209 E(kin)=759.310 temperature=946.970 | | Etotal =948.899 grad(E)=100.252 E(BOND)=312.875 E(ANGL)=457.932 | | E(IMPR)=118.584 E(VDW )=15.876 E(CDIH)=27.765 E(NOE )=15.867 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1697.196 E(kin)=787.727 temperature=982.410 | | Etotal =909.469 grad(E)=96.350 E(BOND)=275.499 E(ANGL)=442.221 | | E(IMPR)=125.694 E(VDW )=16.807 E(CDIH)=30.118 E(NOE )=19.129 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1716.262 E(kin)=804.774 temperature=1003.669 | | Etotal =911.488 grad(E)=95.934 E(BOND)=287.298 E(ANGL)=440.593 | | E(IMPR)=105.969 E(VDW )=17.216 E(CDIH)=35.000 E(NOE )=25.413 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1739.644 E(kin)=731.321 temperature=912.063 | | Etotal =1008.323 grad(E)=104.239 E(BOND)=326.629 E(ANGL)=481.836 | | E(IMPR)=125.594 E(VDW )=17.291 E(CDIH)=36.359 E(NOE )=20.614 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1686.980 E(kin)=810.408 temperature=1010.696 | | Etotal =876.572 grad(E)=94.425 E(BOND)=273.129 E(ANGL)=405.396 | | E(IMPR)=115.802 E(VDW )=17.062 E(CDIH)=34.483 E(NOE )=30.700 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1711.704 E(kin)=819.828 temperature=1022.444 | | Etotal =891.876 grad(E)=95.219 E(BOND)=279.334 E(ANGL)=429.494 | | E(IMPR)=117.806 E(VDW )=18.403 E(CDIH)=30.640 E(NOE )=16.199 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1692.858 E(kin)=800.739 temperature=998.638 | | Etotal =892.119 grad(E)=93.587 E(BOND)=281.419 E(ANGL)=427.882 | | E(IMPR)=118.169 E(VDW )=18.172 E(CDIH)=27.024 E(NOE )=19.453 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1696.714 E(kin)=800.130 temperature=997.878 | | Etotal =896.584 grad(E)=94.206 E(BOND)=298.757 E(ANGL)=429.831 | | E(IMPR)=101.282 E(VDW )=19.092 E(CDIH)=26.972 E(NOE )=20.650 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1732.210 E(kin)=827.708 temperature=1032.271 | | Etotal =904.502 grad(E)=95.049 E(BOND)=299.308 E(ANGL)=422.174 | | E(IMPR)=110.369 E(VDW )=19.202 E(CDIH)=34.021 E(NOE )=19.428 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1725.930 E(kin)=779.896 temperature=972.643 | | Etotal =946.035 grad(E)=101.447 E(BOND)=360.086 E(ANGL)=397.956 | | E(IMPR)=100.653 E(VDW )=19.900 E(CDIH)=43.825 E(NOE )=23.615 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1711.138 E(kin)=838.113 temperature=1045.249 | | Etotal =873.025 grad(E)=91.737 E(BOND)=295.919 E(ANGL)=404.553 | | E(IMPR)=95.079 E(VDW )=18.305 E(CDIH)=34.857 E(NOE )=24.313 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1695.093 E(kin)=795.420 temperature=992.003 | | Etotal =899.674 grad(E)=96.785 E(BOND)=327.024 E(ANGL)=394.331 | | E(IMPR)=113.653 E(VDW )=17.036 E(CDIH)=24.370 E(NOE )=23.259 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1690.265 E(kin)=739.668 temperature=922.473 | | Etotal =950.598 grad(E)=97.388 E(BOND)=319.143 E(ANGL)=435.827 | | E(IMPR)=131.839 E(VDW )=15.922 E(CDIH)=24.431 E(NOE )=23.435 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1689.093 E(kin)=810.902 temperature=1011.312 | | Etotal =878.191 grad(E)=97.423 E(BOND)=275.622 E(ANGL)=426.290 | | E(IMPR)=114.945 E(VDW )=16.294 E(CDIH)=26.422 E(NOE )=18.618 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1678.009 E(kin)=799.842 temperature=997.519 | | Etotal =878.167 grad(E)=93.221 E(BOND)=327.520 E(ANGL)=406.253 | | E(IMPR)=86.747 E(VDW )=16.289 E(CDIH)=26.797 E(NOE )=14.560 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1692.405 E(kin)=832.363 temperature=1038.077 | | Etotal =860.042 grad(E)=95.667 E(BOND)=266.057 E(ANGL)=422.032 | | E(IMPR)=114.803 E(VDW )=15.668 E(CDIH)=24.993 E(NOE )=16.489 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1694.570 E(kin)=780.568 temperature=973.481 | | Etotal =914.003 grad(E)=99.758 E(BOND)=281.083 E(ANGL)=466.642 | | E(IMPR)=104.557 E(VDW )=16.821 E(CDIH)=31.246 E(NOE )=13.654 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1721.570 E(kin)=748.920 temperature=934.012 | | Etotal =972.649 grad(E)=98.840 E(BOND)=342.699 E(ANGL)=465.422 | | E(IMPR)=94.815 E(VDW )=17.606 E(CDIH)=33.754 E(NOE )=18.353 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1709.299 E(kin)=788.732 temperature=983.663 | | Etotal =920.567 grad(E)=96.766 E(BOND)=324.192 E(ANGL)=430.014 | | E(IMPR)=106.079 E(VDW )=16.366 E(CDIH)=29.311 E(NOE )=14.605 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1687.092 E(kin)=779.888 temperature=972.633 | | Etotal =907.204 grad(E)=93.304 E(BOND)=282.184 E(ANGL)=433.796 | | E(IMPR)=130.797 E(VDW )=16.918 E(CDIH)=25.484 E(NOE )=18.025 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1695.916 E(kin)=786.901 temperature=981.380 | | Etotal =909.014 grad(E)=96.222 E(BOND)=331.116 E(ANGL)=421.695 | | E(IMPR)=93.575 E(VDW )=16.209 E(CDIH)=25.328 E(NOE )=21.091 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1667.778 E(kin)=812.494 temperature=1013.298 | | Etotal =855.284 grad(E)=93.050 E(BOND)=280.744 E(ANGL)=401.974 | | E(IMPR)=107.624 E(VDW )=15.633 E(CDIH)=28.115 E(NOE )=21.194 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1689.363 E(kin)=800.507 temperature=998.348 | | Etotal =888.855 grad(E)=94.323 E(BOND)=292.345 E(ANGL)=449.930 | | E(IMPR)=91.718 E(VDW )=14.822 E(CDIH)=28.987 E(NOE )=11.054 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1692.096 E(kin)=813.553 temperature=1014.619 | | Etotal =878.543 grad(E)=96.502 E(BOND)=278.094 E(ANGL)=424.097 | | E(IMPR)=108.936 E(VDW )=15.112 E(CDIH)=24.287 E(NOE )=28.016 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1710.410 E(kin)=754.549 temperature=941.031 | | Etotal =955.861 grad(E)=102.537 E(BOND)=313.556 E(ANGL)=439.346 | | E(IMPR)=142.138 E(VDW )=17.338 E(CDIH)=20.473 E(NOE )=23.011 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1687.029 E(kin)=817.291 temperature=1019.281 | | Etotal =869.738 grad(E)=98.076 E(BOND)=289.015 E(ANGL)=399.177 | | E(IMPR)=119.133 E(VDW )=16.974 E(CDIH)=23.798 E(NOE )=21.640 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1709.732 E(kin)=822.620 temperature=1025.926 | | Etotal =887.111 grad(E)=101.915 E(BOND)=287.480 E(ANGL)=377.702 | | E(IMPR)=156.155 E(VDW )=16.399 E(CDIH)=31.791 E(NOE )=17.584 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1703.595 E(kin)=752.690 temperature=938.714 | | Etotal =950.905 grad(E)=98.758 E(BOND)=329.933 E(ANGL)=437.129 | | E(IMPR)=126.375 E(VDW )=16.387 E(CDIH)=25.270 E(NOE )=15.811 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1692.608 E(kin)=740.071 temperature=922.976 | | Etotal =952.537 grad(E)=98.791 E(BOND)=337.102 E(ANGL)=455.796 | | E(IMPR)=103.551 E(VDW )=15.179 E(CDIH)=21.613 E(NOE )=19.296 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1704.412 E(kin)=840.072 temperature=1047.692 | | Etotal =864.340 grad(E)=94.969 E(BOND)=302.929 E(ANGL)=401.836 | | E(IMPR)=103.894 E(VDW )=16.397 E(CDIH)=29.818 E(NOE )=9.465 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1704.033 E(kin)=801.135 temperature=999.132 | | Etotal =902.897 grad(E)=98.643 E(BOND)=293.569 E(ANGL)=416.662 | | E(IMPR)=119.446 E(VDW )=15.985 E(CDIH)=31.384 E(NOE )=25.852 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1715.315 E(kin)=783.825 temperature=977.544 | | Etotal =931.489 grad(E)=103.379 E(BOND)=336.835 E(ANGL)=398.787 | | E(IMPR)=128.393 E(VDW )=16.258 E(CDIH)=26.607 E(NOE )=24.608 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1705.070 E(kin)=795.939 temperature=992.652 | | Etotal =909.131 grad(E)=101.643 E(BOND)=304.130 E(ANGL)=411.780 | | E(IMPR)=120.578 E(VDW )=16.810 E(CDIH)=27.872 E(NOE )=27.961 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1695.580 E(kin)=786.917 temperature=981.399 | | Etotal =908.663 grad(E)=100.183 E(BOND)=289.328 E(ANGL)=430.308 | | E(IMPR)=121.791 E(VDW )=15.856 E(CDIH)=27.802 E(NOE )=23.579 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1719.190 E(kin)=805.398 temperature=1004.448 | | Etotal =913.792 grad(E)=102.791 E(BOND)=285.955 E(ANGL)=418.115 | | E(IMPR)=153.911 E(VDW )=15.270 E(CDIH)=21.375 E(NOE )=19.166 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1686.852 E(kin)=800.611 temperature=998.478 | | Etotal =886.240 grad(E)=96.617 E(BOND)=322.856 E(ANGL)=388.744 | | E(IMPR)=118.655 E(VDW )=14.186 E(CDIH)=20.230 E(NOE )=21.568 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1702.669 E(kin)=800.677 temperature=998.560 | | Etotal =901.993 grad(E)=100.310 E(BOND)=305.208 E(ANGL)=418.871 | | E(IMPR)=122.448 E(VDW )=15.007 E(CDIH)=26.454 E(NOE )=14.005 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1705.840 E(kin)=810.381 temperature=1010.663 | | Etotal =895.458 grad(E)=98.309 E(BOND)=317.726 E(ANGL)=394.698 | | E(IMPR)=108.972 E(VDW )=14.130 E(CDIH)=31.568 E(NOE )=28.365 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1707.959 E(kin)=758.824 temperature=946.364 | | Etotal =949.134 grad(E)=102.669 E(BOND)=336.998 E(ANGL)=413.835 | | E(IMPR)=129.710 E(VDW )=13.889 E(CDIH)=28.295 E(NOE )=26.407 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1695.375 E(kin)=798.461 temperature=995.796 | | Etotal =896.915 grad(E)=101.059 E(BOND)=255.711 E(ANGL)=443.899 | | E(IMPR)=143.032 E(VDW )=14.589 E(CDIH)=25.325 E(NOE )=14.358 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1699.364 E(kin)=807.055 temperature=1006.514 | | Etotal =892.309 grad(E)=99.176 E(BOND)=315.196 E(ANGL)=412.805 | | E(IMPR)=104.002 E(VDW )=15.604 E(CDIH)=28.192 E(NOE )=16.511 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1715.747 E(kin)=837.515 temperature=1044.503 | | Etotal =878.232 grad(E)=100.820 E(BOND)=283.485 E(ANGL)=426.846 | | E(IMPR)=109.530 E(VDW )=17.318 E(CDIH)=27.134 E(NOE )=13.918 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1721.071 E(kin)=786.427 temperature=980.788 | | Etotal =934.644 grad(E)=100.648 E(BOND)=314.243 E(ANGL)=432.399 | | E(IMPR)=112.995 E(VDW )=16.604 E(CDIH)=32.951 E(NOE )=25.451 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1720.664 E(kin)=823.417 temperature=1026.920 | | Etotal =897.247 grad(E)=99.863 E(BOND)=315.289 E(ANGL)=392.557 | | E(IMPR)=118.174 E(VDW )=17.443 E(CDIH)=33.290 E(NOE )=20.494 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1721.815 E(kin)=761.802 temperature=950.077 | | Etotal =960.013 grad(E)=104.847 E(BOND)=358.431 E(ANGL)=403.186 | | E(IMPR)=133.333 E(VDW )=16.767 E(CDIH)=32.952 E(NOE )=15.345 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1738.535 E(kin)=778.600 temperature=971.026 | | Etotal =959.935 grad(E)=103.588 E(BOND)=312.124 E(ANGL)=465.262 | | E(IMPR)=105.216 E(VDW )=17.056 E(CDIH)=31.720 E(NOE )=28.557 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1712.603 E(kin)=826.384 temperature=1030.621 | | Etotal =886.219 grad(E)=99.423 E(BOND)=295.478 E(ANGL)=401.921 | | E(IMPR)=124.072 E(VDW )=16.502 E(CDIH)=30.850 E(NOE )=17.396 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1723.355 E(kin)=802.396 temperature=1000.704 | | Etotal =920.958 grad(E)=102.417 E(BOND)=309.398 E(ANGL)=423.631 | | E(IMPR)=114.303 E(VDW )=16.431 E(CDIH)=35.156 E(NOE )=22.040 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1706.231 E(kin)=829.011 temperature=1033.897 | | Etotal =877.220 grad(E)=95.087 E(BOND)=273.174 E(ANGL)=411.238 | | E(IMPR)=123.572 E(VDW )=18.132 E(CDIH)=38.589 E(NOE )=12.515 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1713.046 E(kin)=856.074 temperature=1067.649 | | Etotal =856.972 grad(E)=96.363 E(BOND)=303.052 E(ANGL)=387.574 | | E(IMPR)=93.009 E(VDW )=18.334 E(CDIH)=33.772 E(NOE )=21.230 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1728.231 E(kin)=804.557 temperature=1003.399 | | Etotal =923.674 grad(E)=101.941 E(BOND)=295.029 E(ANGL)=416.770 | | E(IMPR)=139.260 E(VDW )=19.120 E(CDIH)=34.309 E(NOE )=19.186 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1725.831 E(kin)=785.299 temperature=979.382 | | Etotal =940.532 grad(E)=105.923 E(BOND)=333.140 E(ANGL)=415.841 | | E(IMPR)=123.896 E(VDW )=21.215 E(CDIH)=31.551 E(NOE )=14.888 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1706.975 E(kin)=834.318 temperature=1040.515 | | Etotal =872.657 grad(E)=98.831 E(BOND)=304.927 E(ANGL)=393.817 | | E(IMPR)=108.522 E(VDW )=22.010 E(CDIH)=28.060 E(NOE )=15.321 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1722.448 E(kin)=836.645 temperature=1043.417 | | Etotal =885.804 grad(E)=102.290 E(BOND)=305.055 E(ANGL)=376.096 | | E(IMPR)=137.025 E(VDW )=21.676 E(CDIH)=27.085 E(NOE )=18.866 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1716.755 E(kin)=817.793 temperature=1019.906 | | Etotal =898.961 grad(E)=100.985 E(BOND)=289.565 E(ANGL)=421.510 | | E(IMPR)=115.308 E(VDW )=21.445 E(CDIH)=31.316 E(NOE )=19.817 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1731.047 E(kin)=811.464 temperature=1012.013 | | Etotal =919.583 grad(E)=105.894 E(BOND)=298.767 E(ANGL)=400.861 | | E(IMPR)=144.974 E(VDW )=21.411 E(CDIH)=26.651 E(NOE )=26.917 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1718.305 E(kin)=830.292 temperature=1035.495 | | Etotal =888.013 grad(E)=101.571 E(BOND)=308.669 E(ANGL)=385.222 | | E(IMPR)=121.454 E(VDW )=20.442 E(CDIH)=28.564 E(NOE )=23.662 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1720.766 E(kin)=819.556 temperature=1022.104 | | Etotal =901.211 grad(E)=104.440 E(BOND)=313.038 E(ANGL)=400.839 | | E(IMPR)=116.544 E(VDW )=20.030 E(CDIH)=36.035 E(NOE )=14.724 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1710.970 E(kin)=791.890 temperature=987.601 | | Etotal =919.080 grad(E)=101.804 E(BOND)=311.685 E(ANGL)=426.109 | | E(IMPR)=110.880 E(VDW )=21.124 E(CDIH)=28.908 E(NOE )=20.374 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1714.694 E(kin)=782.919 temperature=976.414 | | Etotal =931.774 grad(E)=100.949 E(BOND)=297.258 E(ANGL)=462.197 | | E(IMPR)=105.325 E(VDW )=20.373 E(CDIH)=29.110 E(NOE )=17.511 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1706.608 E(kin)=847.312 temperature=1056.720 | | Etotal =859.297 grad(E)=96.942 E(BOND)=294.794 E(ANGL)=397.836 | | E(IMPR)=100.868 E(VDW )=19.720 E(CDIH)=30.761 E(NOE )=15.317 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1719.674 E(kin)=767.829 temperature=957.594 | | Etotal =951.845 grad(E)=105.824 E(BOND)=321.879 E(ANGL)=465.301 | | E(IMPR)=97.852 E(VDW )=19.439 E(CDIH)=24.695 E(NOE )=22.679 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1692.373 E(kin)=830.668 temperature=1035.963 | | Etotal =861.705 grad(E)=94.826 E(BOND)=305.258 E(ANGL)=390.163 | | E(IMPR)=99.771 E(VDW )=17.275 E(CDIH)=23.018 E(NOE )=26.221 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1698.019 E(kin)=787.628 temperature=982.287 | | Etotal =910.391 grad(E)=100.303 E(BOND)=315.483 E(ANGL)=412.749 | | E(IMPR)=117.194 E(VDW )=17.214 E(CDIH)=29.785 E(NOE )=17.966 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1701.901 E(kin)=799.492 temperature=997.082 | | Etotal =902.410 grad(E)=102.805 E(BOND)=292.935 E(ANGL)=435.364 | | E(IMPR)=113.885 E(VDW )=16.807 E(CDIH)=27.089 E(NOE )=16.331 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1712.179 E(kin)=770.012 temperature=960.316 | | Etotal =942.167 grad(E)=102.719 E(BOND)=299.463 E(ANGL)=434.546 | | E(IMPR)=132.222 E(VDW )=15.805 E(CDIH)=29.183 E(NOE )=30.948 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1718.401 E(kin)=767.103 temperature=956.689 | | Etotal =951.298 grad(E)=102.647 E(BOND)=314.387 E(ANGL)=454.127 | | E(IMPR)=118.849 E(VDW )=16.680 E(CDIH)=30.819 E(NOE )=16.435 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1728.272 E(kin)=861.728 temperature=1074.700 | | Etotal =866.544 grad(E)=99.530 E(BOND)=330.892 E(ANGL)=372.035 | | E(IMPR)=97.336 E(VDW )=16.871 E(CDIH)=33.191 E(NOE )=16.219 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1721.385 E(kin)=835.549 temperature=1042.050 | | Etotal =885.836 grad(E)=97.754 E(BOND)=282.548 E(ANGL)=414.210 | | E(IMPR)=117.564 E(VDW )=17.210 E(CDIH)=31.968 E(NOE )=22.336 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1722.640 E(kin)=756.993 temperature=944.079 | | Etotal =965.648 grad(E)=107.177 E(BOND)=364.156 E(ANGL)=413.646 | | E(IMPR)=111.916 E(VDW )=18.596 E(CDIH)=31.579 E(NOE )=25.754 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1741.261 E(kin)=812.037 temperature=1012.728 | | Etotal =929.224 grad(E)=103.816 E(BOND)=296.948 E(ANGL)=429.334 | | E(IMPR)=124.568 E(VDW )=19.039 E(CDIH)=31.873 E(NOE )=27.461 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1734.791 E(kin)=739.432 temperature=922.179 | | Etotal =995.359 grad(E)=107.866 E(BOND)=327.313 E(ANGL)=458.260 | | E(IMPR)=138.436 E(VDW )=19.866 E(CDIH)=30.366 E(NOE )=21.117 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1731.755 E(kin)=788.820 temperature=983.773 | | Etotal =942.935 grad(E)=106.141 E(BOND)=336.741 E(ANGL)=423.230 | | E(IMPR)=114.188 E(VDW )=21.566 E(CDIH)=32.143 E(NOE )=15.068 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1726.324 E(kin)=795.708 temperature=992.363 | | Etotal =930.616 grad(E)=103.785 E(BOND)=287.625 E(ANGL)=457.151 | | E(IMPR)=116.284 E(VDW )=21.038 E(CDIH)=31.776 E(NOE )=16.742 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1730.285 E(kin)=762.488 temperature=950.932 | | Etotal =967.798 grad(E)=106.863 E(BOND)=315.482 E(ANGL)=436.574 | | E(IMPR)=141.147 E(VDW )=23.301 E(CDIH)=32.913 E(NOE )=18.380 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1754.544 E(kin)=782.821 temperature=976.291 | | Etotal =971.723 grad(E)=110.513 E(BOND)=345.266 E(ANGL)=415.407 | | E(IMPR)=135.082 E(VDW )=23.258 E(CDIH)=35.144 E(NOE )=17.565 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1754.576 E(kin)=841.528 temperature=1049.508 | | Etotal =913.048 grad(E)=106.600 E(BOND)=302.023 E(ANGL)=407.790 | | E(IMPR)=132.150 E(VDW )=24.257 E(CDIH)=30.621 E(NOE )=16.207 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1726.970 E(kin)=829.755 temperature=1034.825 | | Etotal =897.215 grad(E)=101.308 E(BOND)=287.340 E(ANGL)=422.564 | | E(IMPR)=114.510 E(VDW )=24.199 E(CDIH)=29.741 E(NOE )=18.861 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1732.103 E(kin)=817.003 temperature=1018.921 | | Etotal =915.100 grad(E)=102.265 E(BOND)=319.201 E(ANGL)=395.962 | | E(IMPR)=125.292 E(VDW )=23.550 E(CDIH)=30.307 E(NOE )=20.788 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1737.973 E(kin)=788.137 temperature=982.921 | | Etotal =949.837 grad(E)=103.007 E(BOND)=299.829 E(ANGL)=457.404 | | E(IMPR)=122.987 E(VDW )=23.867 E(CDIH)=27.507 E(NOE )=18.242 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1757.786 E(kin)=813.180 temperature=1014.154 | | Etotal =944.606 grad(E)=109.800 E(BOND)=312.389 E(ANGL)=413.617 | | E(IMPR)=141.853 E(VDW )=24.896 E(CDIH)=27.478 E(NOE )=24.372 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1759.107 E(kin)=826.283 temperature=1030.495 | | Etotal =932.824 grad(E)=109.717 E(BOND)=270.840 E(ANGL)=468.649 | | E(IMPR)=117.114 E(VDW )=26.583 E(CDIH)=33.543 E(NOE )=16.094 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1755.037 E(kin)=821.288 temperature=1024.265 | | Etotal =933.749 grad(E)=104.932 E(BOND)=314.315 E(ANGL)=428.984 | | E(IMPR)=104.547 E(VDW )=26.677 E(CDIH)=41.748 E(NOE )=17.478 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1748.992 E(kin)=860.149 temperature=1072.731 | | Etotal =888.842 grad(E)=101.784 E(BOND)=261.433 E(ANGL)=413.056 | | E(IMPR)=118.177 E(VDW )=26.428 E(CDIH)=49.675 E(NOE )=20.072 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1768.887 E(kin)=780.772 temperature=973.735 | | Etotal =988.115 grad(E)=111.154 E(BOND)=325.107 E(ANGL)=450.513 | | E(IMPR)=125.704 E(VDW )=24.278 E(CDIH)=47.497 E(NOE )=15.017 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1738.198 E(kin)=813.906 temperature=1015.059 | | Etotal =924.292 grad(E)=104.118 E(BOND)=318.004 E(ANGL)=412.663 | | E(IMPR)=127.083 E(VDW )=22.073 E(CDIH)=32.821 E(NOE )=11.648 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1710.966 E(kin)=792.379 temperature=988.211 | | Etotal =918.587 grad(E)=103.792 E(BOND)=346.104 E(ANGL)=354.994 | | E(IMPR)=152.294 E(VDW )=18.846 E(CDIH)=29.595 E(NOE )=16.755 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1730.350 E(kin)=785.276 temperature=979.352 | | Etotal =945.074 grad(E)=109.197 E(BOND)=267.550 E(ANGL)=474.333 | | E(IMPR)=139.788 E(VDW )=16.828 E(CDIH)=32.257 E(NOE )=14.318 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1736.054 E(kin)=800.768 temperature=998.673 | | Etotal =935.287 grad(E)=107.493 E(BOND)=295.057 E(ANGL)=442.604 | | E(IMPR)=124.825 E(VDW )=16.899 E(CDIH)=32.614 E(NOE )=23.288 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1732.929 E(kin)=836.233 temperature=1042.904 | | Etotal =896.696 grad(E)=104.910 E(BOND)=273.885 E(ANGL)=441.087 | | E(IMPR)=123.881 E(VDW )=17.267 E(CDIH)=27.968 E(NOE )=12.607 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1716.589 E(kin)=808.851 temperature=1008.755 | | Etotal =907.738 grad(E)=105.300 E(BOND)=325.514 E(ANGL)=390.105 | | E(IMPR)=130.799 E(VDW )=18.357 E(CDIH)=32.766 E(NOE )=10.197 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1734.765 E(kin)=805.433 temperature=1004.492 | | Etotal =929.331 grad(E)=108.755 E(BOND)=303.836 E(ANGL)=421.482 | | E(IMPR)=130.691 E(VDW )=17.708 E(CDIH)=33.064 E(NOE )=22.550 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1706.742 E(kin)=837.873 temperature=1044.949 | | Etotal =868.869 grad(E)=99.182 E(BOND)=253.096 E(ANGL)=425.821 | | E(IMPR)=121.871 E(VDW )=18.520 E(CDIH)=28.734 E(NOE )=20.827 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1732.911 E(kin)=780.403 temperature=973.275 | | Etotal =952.508 grad(E)=104.972 E(BOND)=312.805 E(ANGL)=449.290 | | E(IMPR)=118.321 E(VDW )=21.075 E(CDIH)=22.856 E(NOE )=28.161 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1730.901 E(kin)=810.293 temperature=1010.553 | | Etotal =920.607 grad(E)=103.046 E(BOND)=289.135 E(ANGL)=438.220 | | E(IMPR)=109.238 E(VDW )=19.572 E(CDIH)=32.155 E(NOE )=32.287 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1733.242 E(kin)=849.728 temperature=1059.734 | | Etotal =883.514 grad(E)=100.715 E(BOND)=272.912 E(ANGL)=394.273 | | E(IMPR)=140.458 E(VDW )=19.250 E(CDIH)=38.320 E(NOE )=18.301 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1734.126 E(kin)=800.023 temperature=997.744 | | Etotal =934.103 grad(E)=108.594 E(BOND)=324.263 E(ANGL)=410.869 | | E(IMPR)=132.704 E(VDW )=16.537 E(CDIH)=35.271 E(NOE )=14.459 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1717.609 E(kin)=795.067 temperature=991.564 | | Etotal =922.542 grad(E)=106.036 E(BOND)=313.235 E(ANGL)=442.308 | | E(IMPR)=97.262 E(VDW )=15.144 E(CDIH)=38.996 E(NOE )=15.597 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1724.007 E(kin)=756.940 temperature=944.013 | | Etotal =967.067 grad(E)=107.696 E(BOND)=299.568 E(ANGL)=485.443 | | E(IMPR)=120.320 E(VDW )=14.479 E(CDIH)=30.621 E(NOE )=16.636 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1731.459 E(kin)=798.884 temperature=996.324 | | Etotal =932.575 grad(E)=105.310 E(BOND)=302.931 E(ANGL)=447.849 | | E(IMPR)=102.944 E(VDW )=13.590 E(CDIH)=35.747 E(NOE )=29.514 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1722.154 E(kin)=802.840 temperature=1001.257 | | Etotal =919.314 grad(E)=106.065 E(BOND)=316.460 E(ANGL)=405.976 | | E(IMPR)=136.014 E(VDW )=13.247 E(CDIH)=33.092 E(NOE )=14.526 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1714.149 E(kin)=810.208 temperature=1010.447 | | Etotal =903.941 grad(E)=107.866 E(BOND)=290.912 E(ANGL)=419.531 | | E(IMPR)=123.658 E(VDW )=13.179 E(CDIH)=31.973 E(NOE )=24.688 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1724.055 E(kin)=794.801 temperature=991.231 | | Etotal =929.254 grad(E)=109.274 E(BOND)=312.912 E(ANGL)=443.813 | | E(IMPR)=106.756 E(VDW )=12.710 E(CDIH)=33.965 E(NOE )=19.099 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1711.978 E(kin)=785.223 temperature=979.287 | | Etotal =926.755 grad(E)=106.328 E(BOND)=297.263 E(ANGL)=436.904 | | E(IMPR)=131.584 E(VDW )=13.241 E(CDIH)=27.794 E(NOE )=19.969 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1699.902 E(kin)=829.990 temperature=1035.117 | | Etotal =869.913 grad(E)=99.819 E(BOND)=295.844 E(ANGL)=392.485 | | E(IMPR)=114.921 E(VDW )=13.399 E(CDIH)=28.604 E(NOE )=24.659 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1708.253 E(kin)=855.495 temperature=1066.926 | | Etotal =852.758 grad(E)=101.496 E(BOND)=268.804 E(ANGL)=401.644 | | E(IMPR)=115.689 E(VDW )=13.995 E(CDIH)=29.627 E(NOE )=22.999 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1717.975 E(kin)=842.747 temperature=1051.028 | | Etotal =875.227 grad(E)=102.998 E(BOND)=319.458 E(ANGL)=394.529 | | E(IMPR)=100.950 E(VDW )=13.457 E(CDIH)=29.633 E(NOE )=17.201 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1709.909 E(kin)=819.301 temperature=1021.787 | | Etotal =890.608 grad(E)=100.749 E(BOND)=292.533 E(ANGL)=414.811 | | E(IMPR)=115.792 E(VDW )=13.352 E(CDIH)=31.297 E(NOE )=22.823 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1727.055 E(kin)=803.902 temperature=1002.582 | | Etotal =923.153 grad(E)=102.040 E(BOND)=303.400 E(ANGL)=413.359 | | E(IMPR)=114.574 E(VDW )=13.847 E(CDIH)=42.300 E(NOE )=35.672 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1738.568 E(kin)=840.755 temperature=1048.543 | | Etotal =897.813 grad(E)=102.280 E(BOND)=264.566 E(ANGL)=441.152 | | E(IMPR)=119.055 E(VDW )=13.866 E(CDIH)=40.438 E(NOE )=18.736 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1736.754 E(kin)=781.534 temperature=974.685 | | Etotal =955.221 grad(E)=105.225 E(BOND)=329.202 E(ANGL)=428.507 | | E(IMPR)=123.939 E(VDW )=13.446 E(CDIH)=35.965 E(NOE )=24.162 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1721.544 E(kin)=814.859 temperature=1016.247 | | Etotal =906.685 grad(E)=104.301 E(BOND)=259.764 E(ANGL)=443.037 | | E(IMPR)=130.169 E(VDW )=13.888 E(CDIH)=38.672 E(NOE )=21.156 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1739.749 E(kin)=797.717 temperature=994.868 | | Etotal =942.032 grad(E)=107.431 E(BOND)=296.397 E(ANGL)=454.734 | | E(IMPR)=123.341 E(VDW )=15.095 E(CDIH)=31.155 E(NOE )=21.311 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1731.960 E(kin)=779.573 temperature=972.240 | | Etotal =952.387 grad(E)=105.315 E(BOND)=332.159 E(ANGL)=427.332 | | E(IMPR)=120.763 E(VDW )=15.092 E(CDIH)=30.144 E(NOE )=26.899 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1739.797 E(kin)=777.484 temperature=969.635 | | Etotal =962.312 grad(E)=105.526 E(BOND)=322.284 E(ANGL)=418.092 | | E(IMPR)=146.253 E(VDW )=15.744 E(CDIH)=32.624 E(NOE )=27.316 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2977.142 E(kin)=773.399 temperature=964.541 | | Etotal =2203.743 grad(E)=125.812 E(BOND)=311.793 E(ANGL)=423.757 | | E(IMPR)=145.691 E(VDW )=10.282 E(CDIH)=1286.768 E(NOE )=25.453 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1518.443 E(kin)=761.862 temperature=950.152 | | Etotal =756.581 grad(E)=79.222 E(BOND)=180.194 E(ANGL)=333.149 | | E(IMPR)=116.646 E(VDW )=12.467 E(CDIH)=42.145 E(NOE )=71.979 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00016 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1522.682 E(kin)=761.862 temperature=950.152 | | Etotal =760.820 grad(E)=79.222 E(BOND)=180.194 E(ANGL)=333.149 | | E(IMPR)=116.646 E(VDW )=16.706 E(CDIH)=42.145 E(NOE )=71.979 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1480.967 E(kin)=709.535 temperature=884.893 | | Etotal =771.432 grad(E)=79.242 E(BOND)=205.313 E(ANGL)=335.781 | | E(IMPR)=70.254 E(VDW )=25.928 E(CDIH)=84.985 E(NOE )=49.172 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983214 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1490.202 E(kin)=709.535 temperature=884.893 | | Etotal =780.667 grad(E)=79.243 E(BOND)=205.313 E(ANGL)=335.781 | | E(IMPR)=70.254 E(VDW )=35.163 E(CDIH)=84.985 E(NOE )=49.172 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1396.230 E(kin)=651.435 temperature=812.434 | | Etotal =744.795 grad(E)=74.662 E(BOND)=191.595 E(ANGL)=315.355 | | E(IMPR)=76.958 E(VDW )=15.537 E(CDIH)=51.159 E(NOE )=94.191 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.955805 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1401.228 E(kin)=651.435 temperature=812.434 | | Etotal =749.793 grad(E)=74.661 E(BOND)=191.595 E(ANGL)=315.355 | | E(IMPR)=76.958 E(VDW )=20.536 E(CDIH)=51.159 E(NOE )=94.191 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1333.204 E(kin)=646.922 temperature=806.805 | | Etotal =686.282 grad(E)=73.691 E(BOND)=173.856 E(ANGL)=303.253 | | E(IMPR)=69.202 E(VDW )=21.394 E(CDIH)=43.139 E(NOE )=75.439 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00851 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1340.124 E(kin)=646.922 temperature=806.805 | | Etotal =693.203 grad(E)=73.697 E(BOND)=173.856 E(ANGL)=303.253 | | E(IMPR)=69.202 E(VDW )=28.314 E(CDIH)=43.139 E(NOE )=75.439 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1275.119 E(kin)=588.293 temperature=733.686 | | Etotal =686.826 grad(E)=77.286 E(BOND)=206.766 E(ANGL)=251.048 | | E(IMPR)=89.589 E(VDW )=22.043 E(CDIH)=33.971 E(NOE )=83.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978249 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1281.898 E(kin)=588.293 temperature=733.686 | | Etotal =693.605 grad(E)=77.284 E(BOND)=206.766 E(ANGL)=251.048 | | E(IMPR)=89.589 E(VDW )=28.822 E(CDIH)=33.971 E(NOE )=83.409 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1231.696 E(kin)=558.694 temperature=696.772 | | Etotal =673.002 grad(E)=72.998 E(BOND)=181.944 E(ANGL)=303.304 | | E(IMPR)=73.143 E(VDW )=40.412 E(CDIH)=23.999 E(NOE )=50.200 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995388 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1245.181 E(kin)=558.694 temperature=696.772 | | Etotal =686.487 grad(E)=73.005 E(BOND)=181.944 E(ANGL)=303.304 | | E(IMPR)=73.143 E(VDW )=53.897 E(CDIH)=23.999 E(NOE )=50.200 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1132.937 E(kin)=513.458 temperature=640.357 | | Etotal =619.479 grad(E)=73.597 E(BOND)=155.090 E(ANGL)=285.026 | | E(IMPR)=53.535 E(VDW )=31.990 E(CDIH)=22.682 E(NOE )=71.156 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985164 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1142.715 E(kin)=513.458 temperature=640.357 | | Etotal =629.257 grad(E)=73.598 E(BOND)=155.090 E(ANGL)=285.026 | | E(IMPR)=53.535 E(VDW )=41.768 E(CDIH)=22.682 E(NOE )=71.156 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1025.764 E(kin)=470.437 temperature=586.703 | | Etotal =555.327 grad(E)=70.462 E(BOND)=167.710 E(ANGL)=212.417 | | E(IMPR)=64.412 E(VDW )=27.672 E(CDIH)=13.116 E(NOE )=70.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977838 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1033.368 E(kin)=470.437 temperature=586.703 | | Etotal =562.931 grad(E)=70.464 E(BOND)=167.710 E(ANGL)=212.417 | | E(IMPR)=64.412 E(VDW )=35.277 E(CDIH)=13.116 E(NOE )=70.000 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1009.941 E(kin)=450.436 temperature=561.759 | | Etotal =559.505 grad(E)=73.190 E(BOND)=155.535 E(ANGL)=220.998 | | E(IMPR)=55.618 E(VDW )=36.786 E(CDIH)=55.238 E(NOE )=35.329 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02138 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1020.157 E(kin)=450.436 temperature=561.759 | | Etotal =569.721 grad(E)=73.193 E(BOND)=155.535 E(ANGL)=220.998 | | E(IMPR)=55.618 E(VDW )=47.002 E(CDIH)=55.238 E(NOE )=35.329 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=917.794 E(kin)=396.106 temperature=494.002 | | Etotal =521.688 grad(E)=69.516 E(BOND)=131.622 E(ANGL)=225.597 | | E(IMPR)=58.198 E(VDW )=29.637 E(CDIH)=30.777 E(NOE )=45.857 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988004 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=924.487 E(kin)=396.106 temperature=494.002 | | Etotal =528.380 grad(E)=69.517 E(BOND)=131.622 E(ANGL)=225.597 | | E(IMPR)=58.198 E(VDW )=36.329 E(CDIH)=30.777 E(NOE )=45.857 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=827.479 E(kin)=367.511 temperature=458.340 | | Etotal =459.967 grad(E)=63.273 E(BOND)=108.440 E(ANGL)=210.398 | | E(IMPR)=40.891 E(VDW )=28.980 E(CDIH)=18.555 E(NOE )=52.703 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01853 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=833.962 E(kin)=367.511 temperature=458.340 | | Etotal =466.450 grad(E)=63.296 E(BOND)=108.440 E(ANGL)=210.398 | | E(IMPR)=40.891 E(VDW )=35.463 E(CDIH)=18.555 E(NOE )=52.703 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=751.339 E(kin)=318.238 temperature=396.889 | | Etotal =433.101 grad(E)=59.584 E(BOND)=130.211 E(ANGL)=154.166 | | E(IMPR)=40.549 E(VDW )=31.854 E(CDIH)=13.028 E(NOE )=63.293 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992223 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=758.033 E(kin)=318.238 temperature=396.889 | | Etotal =439.795 grad(E)=59.614 E(BOND)=130.211 E(ANGL)=154.166 | | E(IMPR)=40.549 E(VDW )=38.548 E(CDIH)=13.028 E(NOE )=63.293 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=664.719 E(kin)=275.962 temperature=344.164 | | Etotal =388.758 grad(E)=56.029 E(BOND)=108.313 E(ANGL)=146.304 | | E(IMPR)=40.323 E(VDW )=25.156 E(CDIH)=24.219 E(NOE )=44.443 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983326 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=668.222 E(kin)=275.962 temperature=344.164 | | Etotal =392.260 grad(E)=56.048 E(BOND)=108.313 E(ANGL)=146.304 | | E(IMPR)=40.323 E(VDW )=28.659 E(CDIH)=24.219 E(NOE )=44.443 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=602.829 E(kin)=238.652 temperature=297.634 | | Etotal =364.177 grad(E)=52.695 E(BOND)=77.394 E(ANGL)=134.606 | | E(IMPR)=40.515 E(VDW )=27.042 E(CDIH)=34.412 E(NOE )=50.209 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992113 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=605.864 E(kin)=238.652 temperature=297.634 | | Etotal =367.212 grad(E)=52.722 E(BOND)=77.394 E(ANGL)=134.606 | | E(IMPR)=40.515 E(VDW )=30.077 E(CDIH)=34.412 E(NOE )=50.209 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=513.244 E(kin)=209.246 temperature=260.960 | | Etotal =303.999 grad(E)=46.748 E(BOND)=65.720 E(ANGL)=115.724 | | E(IMPR)=35.214 E(VDW )=16.996 E(CDIH)=15.234 E(NOE )=55.111 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04384 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=513.734 E(kin)=209.246 temperature=260.960 | | Etotal =304.488 grad(E)=46.789 E(BOND)=65.720 E(ANGL)=115.724 | | E(IMPR)=35.214 E(VDW )=17.485 E(CDIH)=15.234 E(NOE )=55.111 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=423.487 E(kin)=162.480 temperature=202.637 | | Etotal =261.006 grad(E)=42.580 E(BOND)=57.648 E(ANGL)=99.851 | | E(IMPR)=23.126 E(VDW )=9.386 E(CDIH)=12.051 E(NOE )=58.945 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01318 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=423.042 E(kin)=162.480 temperature=202.637 | | Etotal =260.562 grad(E)=42.589 E(BOND)=57.648 E(ANGL)=99.851 | | E(IMPR)=23.126 E(VDW )=8.941 E(CDIH)=12.051 E(NOE )=58.945 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=342.527 E(kin)=123.121 temperature=153.549 | | Etotal =219.406 grad(E)=36.778 E(BOND)=45.815 E(ANGL)=74.753 | | E(IMPR)=22.307 E(VDW )=7.885 E(CDIH)=11.388 E(NOE )=57.257 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02366 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=341.994 E(kin)=123.121 temperature=153.549 | | Etotal =218.873 grad(E)=36.804 E(BOND)=45.815 E(ANGL)=74.753 | | E(IMPR)=22.307 E(VDW )=7.352 E(CDIH)=11.388 E(NOE )=57.257 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=258.974 E(kin)=82.936 temperature=103.433 | | Etotal =176.038 grad(E)=33.471 E(BOND)=30.697 E(ANGL)=57.952 | | E(IMPR)=12.423 E(VDW )=5.549 E(CDIH)=12.635 E(NOE )=56.783 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03433 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =134.003 grad(E)=2.833 E(BOND)=6.462 E(ANGL)=23.254 | | E(IMPR)=3.151 E(VDW )=32.219 E(CDIH)=12.998 E(NOE )=55.921 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =129.132 grad(E)=1.841 E(BOND)=5.209 E(ANGL)=23.457 | | E(IMPR)=3.449 E(VDW )=27.474 E(CDIH)=12.474 E(NOE )=57.070 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =126.060 grad(E)=1.753 E(BOND)=5.036 E(ANGL)=23.638 | | E(IMPR)=3.204 E(VDW )=24.781 E(CDIH)=11.755 E(NOE )=57.647 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =123.838 grad(E)=1.554 E(BOND)=4.589 E(ANGL)=22.314 | | E(IMPR)=2.886 E(VDW )=24.468 E(CDIH)=11.414 E(NOE )=58.168 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =122.393 grad(E)=1.334 E(BOND)=4.278 E(ANGL)=21.492 | | E(IMPR)=2.904 E(VDW )=23.722 E(CDIH)=11.583 E(NOE )=58.413 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =121.031 grad(E)=1.236 E(BOND)=4.327 E(ANGL)=21.667 | | E(IMPR)=2.939 E(VDW )=22.554 E(CDIH)=11.496 E(NOE )=58.048 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =119.862 grad(E)=1.091 E(BOND)=4.418 E(ANGL)=21.274 | | E(IMPR)=2.961 E(VDW )=21.820 E(CDIH)=11.349 E(NOE )=58.041 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =119.060 grad(E)=0.906 E(BOND)=4.270 E(ANGL)=21.322 | | E(IMPR)=3.062 E(VDW )=21.330 E(CDIH)=11.636 E(NOE )=57.441 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =118.296 grad(E)=1.174 E(BOND)=4.231 E(ANGL)=21.241 | | E(IMPR)=2.931 E(VDW )=20.408 E(CDIH)=12.021 E(NOE )=57.464 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =117.388 grad(E)=0.766 E(BOND)=4.269 E(ANGL)=21.366 | | E(IMPR)=3.007 E(VDW )=19.811 E(CDIH)=12.047 E(NOE )=56.888 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =116.749 grad(E)=0.784 E(BOND)=4.179 E(ANGL)=21.478 | | E(IMPR)=3.085 E(VDW )=19.092 E(CDIH)=12.116 E(NOE )=56.799 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =116.073 grad(E)=0.756 E(BOND)=4.248 E(ANGL)=21.486 | | E(IMPR)=3.041 E(VDW )=18.607 E(CDIH)=11.976 E(NOE )=56.716 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =115.570 grad(E)=0.696 E(BOND)=4.181 E(ANGL)=21.026 | | E(IMPR)=2.987 E(VDW )=18.702 E(CDIH)=11.879 E(NOE )=56.794 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =115.143 grad(E)=0.556 E(BOND)=4.052 E(ANGL)=20.985 | | E(IMPR)=2.942 E(VDW )=18.397 E(CDIH)=12.009 E(NOE )=56.757 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =114.833 grad(E)=0.623 E(BOND)=4.054 E(ANGL)=20.665 | | E(IMPR)=3.033 E(VDW )=18.396 E(CDIH)=12.246 E(NOE )=56.438 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =114.478 grad(E)=0.640 E(BOND)=4.049 E(ANGL)=20.652 | | E(IMPR)=2.968 E(VDW )=18.316 E(CDIH)=12.263 E(NOE )=56.230 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= -0.0000 ----------------------- | Etotal =114.223 grad(E)=0.626 E(BOND)=4.044 E(ANGL)=20.365 | | E(IMPR)=2.939 E(VDW )=18.243 E(CDIH)=12.302 E(NOE )=56.330 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =113.988 grad(E)=0.442 E(BOND)=4.113 E(ANGL)=20.440 | | E(IMPR)=2.944 E(VDW )=18.158 E(CDIH)=12.336 E(NOE )=55.997 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= -0.0000 ----------------------- | Etotal =113.832 grad(E)=0.343 E(BOND)=4.083 E(ANGL)=20.322 | | E(IMPR)=2.954 E(VDW )=18.269 E(CDIH)=12.375 E(NOE )=55.829 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =113.704 grad(E)=0.459 E(BOND)=4.020 E(ANGL)=20.436 | | E(IMPR)=2.932 E(VDW )=18.147 E(CDIH)=12.246 E(NOE )=55.923 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= -0.0000 ----------------------- | Etotal =113.458 grad(E)=0.443 E(BOND)=3.895 E(ANGL)=20.580 | | E(IMPR)=2.923 E(VDW )=18.027 E(CDIH)=12.167 E(NOE )=55.865 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =113.302 grad(E)=0.438 E(BOND)=4.029 E(ANGL)=20.533 | | E(IMPR)=2.909 E(VDW )=18.003 E(CDIH)=12.179 E(NOE )=55.648 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =113.135 grad(E)=0.472 E(BOND)=4.008 E(ANGL)=20.408 | | E(IMPR)=2.915 E(VDW )=17.829 E(CDIH)=12.211 E(NOE )=55.765 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =112.933 grad(E)=0.448 E(BOND)=3.961 E(ANGL)=20.075 | | E(IMPR)=2.910 E(VDW )=17.764 E(CDIH)=12.405 E(NOE )=55.820 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =112.695 grad(E)=0.531 E(BOND)=4.008 E(ANGL)=20.077 | | E(IMPR)=2.871 E(VDW )=17.552 E(CDIH)=12.594 E(NOE )=55.593 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =112.439 grad(E)=0.510 E(BOND)=4.055 E(ANGL)=20.282 | | E(IMPR)=2.912 E(VDW )=17.046 E(CDIH)=12.472 E(NOE )=55.673 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =112.272 grad(E)=0.503 E(BOND)=3.925 E(ANGL)=20.258 | | E(IMPR)=2.902 E(VDW )=16.745 E(CDIH)=12.281 E(NOE )=56.162 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =112.151 grad(E)=0.358 E(BOND)=3.858 E(ANGL)=20.205 | | E(IMPR)=2.860 E(VDW )=16.812 E(CDIH)=12.171 E(NOE )=56.245 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0000 ----------------------- | Etotal =112.017 grad(E)=0.460 E(BOND)=3.959 E(ANGL)=20.124 | | E(IMPR)=2.861 E(VDW )=16.899 E(CDIH)=12.148 E(NOE )=56.027 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =111.824 grad(E)=0.309 E(BOND)=3.856 E(ANGL)=19.958 | | E(IMPR)=2.878 E(VDW )=16.873 E(CDIH)=12.014 E(NOE )=56.246 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =111.709 grad(E)=0.346 E(BOND)=3.758 E(ANGL)=19.821 | | E(IMPR)=2.848 E(VDW )=16.879 E(CDIH)=11.870 E(NOE )=56.534 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0001 ----------------------- | Etotal =111.610 grad(E)=0.309 E(BOND)=3.831 E(ANGL)=19.818 | | E(IMPR)=2.868 E(VDW )=16.781 E(CDIH)=11.638 E(NOE )=56.673 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =111.498 grad(E)=0.296 E(BOND)=3.799 E(ANGL)=19.999 | | E(IMPR)=2.839 E(VDW )=16.627 E(CDIH)=11.612 E(NOE )=56.620 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0001 ----------------------- | Etotal =111.414 grad(E)=0.247 E(BOND)=3.818 E(ANGL)=20.068 | | E(IMPR)=2.914 E(VDW )=16.435 E(CDIH)=11.608 E(NOE )=56.571 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0001 ----------------------- | Etotal =111.317 grad(E)=0.360 E(BOND)=3.862 E(ANGL)=19.871 | | E(IMPR)=2.843 E(VDW )=16.439 E(CDIH)=11.560 E(NOE )=56.741 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =111.240 grad(E)=0.265 E(BOND)=3.872 E(ANGL)=19.812 | | E(IMPR)=2.877 E(VDW )=16.318 E(CDIH)=11.531 E(NOE )=56.831 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =111.193 grad(E)=0.243 E(BOND)=3.796 E(ANGL)=19.722 | | E(IMPR)=2.867 E(VDW )=16.231 E(CDIH)=11.641 E(NOE )=56.936 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =111.115 grad(E)=0.408 E(BOND)=3.803 E(ANGL)=19.812 | | E(IMPR)=2.907 E(VDW )=16.088 E(CDIH)=11.774 E(NOE )=56.731 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= -0.0000 ----------------------- | Etotal =111.035 grad(E)=0.283 E(BOND)=3.794 E(ANGL)=19.780 | | E(IMPR)=2.880 E(VDW )=15.979 E(CDIH)=11.884 E(NOE )=56.718 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =110.961 grad(E)=0.315 E(BOND)=3.831 E(ANGL)=19.736 | | E(IMPR)=2.917 E(VDW )=15.983 E(CDIH)=12.010 E(NOE )=56.484 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.086 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.086 E(NOE)= 41.816 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.833681E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.276 Energy= 0.014 C= 1.000 Equil= -70.065 Delta= -6.789 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.021 Energy= 0.035 C= 1.000 Equil= -31.762 Delta= -10.741 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.866 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.86601 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.375301E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.511 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.511126 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.366 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.365951 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_98.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_98.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 99.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 254324428. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.22586 -0.07776 -0.40256 ang. mom. [amu A/ps] : -12736.70192 3492.65099 13021.92990 kin. ener. [Kcal/mol] : 7.04379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1601.121 E(kin)=821.593 temperature=1024.645 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1996.761 E(kin)=798.225 temperature=995.502 | | Etotal =1198.535 grad(E)=57.768 E(BOND)=237.237 E(ANGL)=381.372 | | E(IMPR)=105.305 E(VDW )=11.454 E(CDIH)=156.965 E(NOE )=306.203 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1880.333 E(kin)=828.135 temperature=1032.804 | | Etotal =1052.199 grad(E)=57.117 E(BOND)=195.758 E(ANGL)=347.845 | | E(IMPR)=97.080 E(VDW )=14.100 E(CDIH)=125.438 E(NOE )=271.978 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1772.547 E(kin)=815.026 temperature=1016.456 | | Etotal =957.520 grad(E)=55.275 E(BOND)=202.201 E(ANGL)=376.112 | | E(IMPR)=110.024 E(VDW )=17.514 E(CDIH)=96.822 E(NOE )=154.848 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1770.906 E(kin)=804.729 temperature=1003.613 | | Etotal =966.177 grad(E)=55.172 E(BOND)=190.853 E(ANGL)=379.660 | | E(IMPR)=95.556 E(VDW )=20.669 E(CDIH)=108.801 E(NOE )=170.638 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1734.221 E(kin)=832.140 temperature=1037.799 | | Etotal =902.081 grad(E)=53.370 E(BOND)=188.102 E(ANGL)=343.520 | | E(IMPR)=102.615 E(VDW )=21.101 E(CDIH)=95.400 E(NOE )=151.344 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1713.044 E(kin)=831.251 temperature=1036.690 | | Etotal =881.794 grad(E)=53.267 E(BOND)=168.020 E(ANGL)=359.493 | | E(IMPR)=81.957 E(VDW )=19.264 E(CDIH)=106.768 E(NOE )=146.291 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1689.306 E(kin)=806.855 temperature=1006.266 | | Etotal =882.451 grad(E)=53.560 E(BOND)=190.294 E(ANGL)=349.657 | | E(IMPR)=78.340 E(VDW )=18.517 E(CDIH)=115.813 E(NOE )=129.830 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1722.084 E(kin)=779.067 temperature=971.610 | | Etotal =943.017 grad(E)=55.750 E(BOND)=220.482 E(ANGL)=328.855 | | E(IMPR)=98.858 E(VDW )=19.939 E(CDIH)=117.738 E(NOE )=157.145 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1782.998 E(kin)=815.066 temperature=1016.505 | | Etotal =967.932 grad(E)=56.756 E(BOND)=193.400 E(ANGL)=394.526 | | E(IMPR)=87.336 E(VDW )=21.747 E(CDIH)=91.492 E(NOE )=179.431 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1760.784 E(kin)=795.467 temperature=992.063 | | Etotal =965.317 grad(E)=56.091 E(BOND)=189.911 E(ANGL)=384.648 | | E(IMPR)=102.698 E(VDW )=20.133 E(CDIH)=88.473 E(NOE )=179.453 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1731.083 E(kin)=788.679 temperature=983.597 | | Etotal =942.404 grad(E)=56.843 E(BOND)=181.893 E(ANGL)=395.202 | | E(IMPR)=73.147 E(VDW )=20.434 E(CDIH)=105.613 E(NOE )=166.115 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1774.771 E(kin)=799.218 temperature=996.740 | | Etotal =975.554 grad(E)=55.549 E(BOND)=210.124 E(ANGL)=403.270 | | E(IMPR)=92.274 E(VDW )=16.880 E(CDIH)=103.523 E(NOE )=149.483 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1731.562 E(kin)=852.129 temperature=1062.728 | | Etotal =879.434 grad(E)=56.080 E(BOND)=189.729 E(ANGL)=360.157 | | E(IMPR)=78.986 E(VDW )=15.004 E(CDIH)=94.084 E(NOE )=141.474 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1701.057 E(kin)=784.211 temperature=978.024 | | Etotal =916.846 grad(E)=55.521 E(BOND)=188.166 E(ANGL)=385.456 | | E(IMPR)=81.997 E(VDW )=14.839 E(CDIH)=119.920 E(NOE )=126.468 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1702.539 E(kin)=843.300 temperature=1051.717 | | Etotal =859.239 grad(E)=53.142 E(BOND)=196.671 E(ANGL)=327.833 | | E(IMPR)=81.928 E(VDW )=15.343 E(CDIH)=112.927 E(NOE )=124.537 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1704.468 E(kin)=772.699 temperature=963.667 | | Etotal =931.769 grad(E)=57.243 E(BOND)=211.156 E(ANGL)=344.800 | | E(IMPR)=89.483 E(VDW )=16.068 E(CDIH)=117.993 E(NOE )=152.270 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1709.874 E(kin)=798.662 temperature=996.047 | | Etotal =911.212 grad(E)=55.232 E(BOND)=193.996 E(ANGL)=331.344 | | E(IMPR)=88.369 E(VDW )=15.786 E(CDIH)=132.048 E(NOE )=149.669 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1689.115 E(kin)=793.873 temperature=990.075 | | Etotal =895.242 grad(E)=56.112 E(BOND)=198.038 E(ANGL)=324.346 | | E(IMPR)=91.757 E(VDW )=18.400 E(CDIH)=125.900 E(NOE )=136.801 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1746.191 E(kin)=801.799 temperature=999.960 | | Etotal =944.391 grad(E)=56.157 E(BOND)=205.805 E(ANGL)=371.372 | | E(IMPR)=88.878 E(VDW )=19.202 E(CDIH)=128.643 E(NOE )=130.490 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1723.566 E(kin)=799.422 temperature=996.995 | | Etotal =924.144 grad(E)=56.582 E(BOND)=207.808 E(ANGL)=343.481 | | E(IMPR)=78.627 E(VDW )=21.264 E(CDIH)=134.405 E(NOE )=138.559 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1686.367 E(kin)=841.643 temperature=1049.651 | | Etotal =844.724 grad(E)=52.675 E(BOND)=176.890 E(ANGL)=337.293 | | E(IMPR)=64.753 E(VDW )=22.400 E(CDIH)=129.698 E(NOE )=113.690 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1678.369 E(kin)=790.862 temperature=986.319 | | Etotal =887.507 grad(E)=54.962 E(BOND)=195.256 E(ANGL)=342.878 | | E(IMPR)=73.151 E(VDW )=22.095 E(CDIH)=138.338 E(NOE )=115.788 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1727.718 E(kin)=823.414 temperature=1026.916 | | Etotal =904.304 grad(E)=56.640 E(BOND)=202.894 E(ANGL)=350.842 | | E(IMPR)=78.601 E(VDW )=21.203 E(CDIH)=131.641 E(NOE )=119.123 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1696.579 E(kin)=797.985 temperature=995.202 | | Etotal =898.595 grad(E)=53.749 E(BOND)=182.867 E(ANGL)=397.890 | | E(IMPR)=89.168 E(VDW )=22.500 E(CDIH)=98.014 E(NOE )=108.155 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1626.538 E(kin)=815.907 temperature=1017.554 | | Etotal =810.631 grad(E)=54.913 E(BOND)=196.407 E(ANGL)=341.378 | | E(IMPR)=75.984 E(VDW )=24.735 E(CDIH)=120.715 E(NOE )=51.412 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1624.501 E(kin)=783.719 temperature=977.411 | | Etotal =840.782 grad(E)=56.188 E(BOND)=206.747 E(ANGL)=365.297 | | E(IMPR)=102.050 E(VDW )=28.563 E(CDIH)=116.219 E(NOE )=21.906 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1586.544 E(kin)=825.501 temperature=1029.519 | | Etotal =761.043 grad(E)=53.793 E(BOND)=192.908 E(ANGL)=312.035 | | E(IMPR)=82.354 E(VDW )=30.118 E(CDIH)=106.083 E(NOE )=37.544 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1590.876 E(kin)=807.327 temperature=1006.854 | | Etotal =783.548 grad(E)=56.995 E(BOND)=190.399 E(ANGL)=330.243 | | E(IMPR)=97.948 E(VDW )=32.221 E(CDIH)=93.795 E(NOE )=38.943 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1622.891 E(kin)=791.298 temperature=986.864 | | Etotal =831.593 grad(E)=57.977 E(BOND)=237.751 E(ANGL)=363.429 | | E(IMPR)=85.185 E(VDW )=32.561 E(CDIH)=63.984 E(NOE )=48.683 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1548.896 E(kin)=821.629 temperature=1024.690 | | Etotal =727.267 grad(E)=55.220 E(BOND)=205.604 E(ANGL)=292.975 | | E(IMPR)=72.156 E(VDW )=34.734 E(CDIH)=66.096 E(NOE )=55.702 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1546.567 E(kin)=775.481 temperature=967.136 | | Etotal =771.087 grad(E)=56.144 E(BOND)=208.256 E(ANGL)=344.854 | | E(IMPR)=84.213 E(VDW )=35.270 E(CDIH)=72.526 E(NOE )=25.966 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1529.190 E(kin)=793.920 temperature=990.133 | | Etotal =735.270 grad(E)=55.240 E(BOND)=183.422 E(ANGL)=334.316 | | E(IMPR)=83.873 E(VDW )=38.426 E(CDIH)=70.723 E(NOE )=24.509 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1565.849 E(kin)=772.051 temperature=962.859 | | Etotal =793.798 grad(E)=56.941 E(BOND)=188.877 E(ANGL)=359.957 | | E(IMPR)=91.745 E(VDW )=39.838 E(CDIH)=86.004 E(NOE )=27.377 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1637.856 E(kin)=831.448 temperature=1036.937 | | Etotal =806.408 grad(E)=58.896 E(BOND)=236.005 E(ANGL)=327.121 | | E(IMPR)=75.702 E(VDW )=39.718 E(CDIH)=85.149 E(NOE )=42.713 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1614.013 E(kin)=786.263 temperature=980.584 | | Etotal =827.750 grad(E)=57.534 E(BOND)=229.157 E(ANGL)=368.017 | | E(IMPR)=83.880 E(VDW )=34.963 E(CDIH)=80.346 E(NOE )=31.388 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1638.127 E(kin)=790.485 temperature=985.849 | | Etotal =847.643 grad(E)=54.869 E(BOND)=208.453 E(ANGL)=380.598 | | E(IMPR)=88.989 E(VDW )=34.436 E(CDIH)=91.420 E(NOE )=43.747 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1618.966 E(kin)=812.269 temperature=1013.018 | | Etotal =806.697 grad(E)=57.996 E(BOND)=209.863 E(ANGL)=346.905 | | E(IMPR)=68.612 E(VDW )=33.571 E(CDIH)=112.935 E(NOE )=34.812 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1611.086 E(kin)=830.756 temperature=1036.073 | | Etotal =780.330 grad(E)=56.650 E(BOND)=220.858 E(ANGL)=306.628 | | E(IMPR)=87.931 E(VDW )=37.008 E(CDIH)=92.812 E(NOE )=35.093 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1647.768 E(kin)=781.756 temperature=974.963 | | Etotal =866.012 grad(E)=60.842 E(BOND)=236.952 E(ANGL)=376.734 | | E(IMPR)=89.141 E(VDW )=37.120 E(CDIH)=83.349 E(NOE )=42.716 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1620.729 E(kin)=773.388 temperature=964.527 | | Etotal =847.341 grad(E)=58.142 E(BOND)=228.957 E(ANGL)=368.149 | | E(IMPR)=95.778 E(VDW )=37.290 E(CDIH)=76.581 E(NOE )=40.586 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1649.602 E(kin)=769.103 temperature=959.183 | | Etotal =880.499 grad(E)=57.119 E(BOND)=211.834 E(ANGL)=430.557 | | E(IMPR)=101.709 E(VDW )=35.883 E(CDIH)=75.447 E(NOE )=25.069 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1626.547 E(kin)=805.082 temperature=1004.053 | | Etotal =821.466 grad(E)=57.278 E(BOND)=228.718 E(ANGL)=338.558 | | E(IMPR)=99.429 E(VDW )=38.429 E(CDIH)=81.407 E(NOE )=34.926 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1624.292 E(kin)=802.010 temperature=1000.222 | | Etotal =822.282 grad(E)=58.238 E(BOND)=209.303 E(ANGL)=404.642 | | E(IMPR)=63.792 E(VDW )=37.221 E(CDIH)=78.451 E(NOE )=28.873 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1617.546 E(kin)=802.782 temperature=1001.185 | | Etotal =814.765 grad(E)=59.197 E(BOND)=241.342 E(ANGL)=354.991 | | E(IMPR)=72.940 E(VDW )=36.220 E(CDIH)=73.267 E(NOE )=36.004 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1584.029 E(kin)=834.352 temperature=1040.558 | | Etotal =749.676 grad(E)=57.321 E(BOND)=218.411 E(ANGL)=349.645 | | E(IMPR)=57.726 E(VDW )=36.506 E(CDIH)=65.475 E(NOE )=21.913 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1613.215 E(kin)=792.867 temperature=988.820 | | Etotal =820.348 grad(E)=58.836 E(BOND)=222.114 E(ANGL)=368.098 | | E(IMPR)=82.557 E(VDW )=38.592 E(CDIH)=83.132 E(NOE )=25.856 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1634.520 E(kin)=781.172 temperature=974.235 | | Etotal =853.348 grad(E)=59.386 E(BOND)=260.874 E(ANGL)=363.423 | | E(IMPR)=86.446 E(VDW )=41.251 E(CDIH)=76.415 E(NOE )=24.938 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1611.897 E(kin)=792.508 temperature=988.372 | | Etotal =819.389 grad(E)=60.008 E(BOND)=231.133 E(ANGL)=357.245 | | E(IMPR)=92.167 E(VDW )=39.578 E(CDIH)=81.850 E(NOE )=17.417 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1640.210 E(kin)=803.664 temperature=1002.285 | | Etotal =836.546 grad(E)=60.193 E(BOND)=208.724 E(ANGL)=370.713 | | E(IMPR)=105.493 E(VDW )=40.217 E(CDIH)=86.451 E(NOE )=24.949 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1635.964 E(kin)=815.105 temperature=1016.554 | | Etotal =820.859 grad(E)=58.768 E(BOND)=228.702 E(ANGL)=370.573 | | E(IMPR)=76.750 E(VDW )=39.129 E(CDIH)=79.190 E(NOE )=26.515 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1600.960 E(kin)=815.587 temperature=1017.155 | | Etotal =785.373 grad(E)=58.770 E(BOND)=210.555 E(ANGL)=363.018 | | E(IMPR)=80.026 E(VDW )=36.072 E(CDIH)=73.574 E(NOE )=22.128 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1593.211 E(kin)=809.525 temperature=1009.595 | | Etotal =783.686 grad(E)=57.228 E(BOND)=243.931 E(ANGL)=331.421 | | E(IMPR)=75.157 E(VDW )=33.807 E(CDIH)=73.174 E(NOE )=26.196 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1623.718 E(kin)=806.128 temperature=1005.358 | | Etotal =817.590 grad(E)=59.956 E(BOND)=240.609 E(ANGL)=363.533 | | E(IMPR)=84.304 E(VDW )=30.105 E(CDIH)=81.767 E(NOE )=17.273 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1573.494 E(kin)=807.261 temperature=1006.771 | | Etotal =766.233 grad(E)=56.656 E(BOND)=209.167 E(ANGL)=370.322 | | E(IMPR)=67.743 E(VDW )=27.460 E(CDIH)=71.949 E(NOE )=19.592 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1588.266 E(kin)=791.906 temperature=987.622 | | Etotal =796.359 grad(E)=59.369 E(BOND)=234.965 E(ANGL)=338.150 | | E(IMPR)=105.971 E(VDW )=24.971 E(CDIH)=73.275 E(NOE )=19.026 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1609.524 E(kin)=774.253 temperature=965.606 | | Etotal =835.271 grad(E)=60.755 E(BOND)=225.641 E(ANGL)=365.791 | | E(IMPR)=100.646 E(VDW )=23.134 E(CDIH)=88.304 E(NOE )=31.755 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1635.763 E(kin)=788.186 temperature=982.983 | | Etotal =847.577 grad(E)=60.008 E(BOND)=254.113 E(ANGL)=361.460 | | E(IMPR)=95.143 E(VDW )=21.322 E(CDIH)=89.390 E(NOE )=26.148 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1625.240 E(kin)=820.902 temperature=1023.783 | | Etotal =804.338 grad(E)=57.367 E(BOND)=212.457 E(ANGL)=359.938 | | E(IMPR)=110.342 E(VDW )=21.451 E(CDIH)=63.914 E(NOE )=36.235 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1627.014 E(kin)=810.202 temperature=1010.440 | | Etotal =816.812 grad(E)=57.318 E(BOND)=234.982 E(ANGL)=366.881 | | E(IMPR)=65.504 E(VDW )=21.934 E(CDIH)=78.277 E(NOE )=49.235 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1643.473 E(kin)=811.661 temperature=1012.259 | | Etotal =831.812 grad(E)=57.924 E(BOND)=220.207 E(ANGL)=377.797 | | E(IMPR)=89.799 E(VDW )=22.564 E(CDIH)=79.075 E(NOE )=42.370 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1627.794 E(kin)=815.393 temperature=1016.913 | | Etotal =812.401 grad(E)=56.417 E(BOND)=220.560 E(ANGL)=354.440 | | E(IMPR)=107.172 E(VDW )=22.538 E(CDIH)=67.676 E(NOE )=40.014 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1610.610 E(kin)=850.756 temperature=1061.016 | | Etotal =759.854 grad(E)=56.618 E(BOND)=201.997 E(ANGL)=361.587 | | E(IMPR)=77.106 E(VDW )=20.572 E(CDIH)=74.587 E(NOE )=24.004 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1617.333 E(kin)=829.394 temperature=1034.375 | | Etotal =787.939 grad(E)=55.798 E(BOND)=213.626 E(ANGL)=360.541 | | E(IMPR)=76.249 E(VDW )=24.063 E(CDIH)=86.676 E(NOE )=26.784 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1633.559 E(kin)=796.550 temperature=993.414 | | Etotal =837.008 grad(E)=60.029 E(BOND)=217.152 E(ANGL)=397.927 | | E(IMPR)=71.008 E(VDW )=27.626 E(CDIH)=80.621 E(NOE )=42.675 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1630.537 E(kin)=798.837 temperature=996.265 | | Etotal =831.700 grad(E)=58.617 E(BOND)=214.168 E(ANGL)=381.961 | | E(IMPR)=77.724 E(VDW )=27.759 E(CDIH)=90.204 E(NOE )=39.885 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1646.518 E(kin)=782.919 temperature=976.414 | | Etotal =863.599 grad(E)=60.156 E(BOND)=283.591 E(ANGL)=345.607 | | E(IMPR)=80.120 E(VDW )=26.999 E(CDIH)=73.302 E(NOE )=53.981 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1621.074 E(kin)=795.254 temperature=991.797 | | Etotal =825.820 grad(E)=59.410 E(BOND)=234.229 E(ANGL)=372.941 | | E(IMPR)=94.975 E(VDW )=25.980 E(CDIH)=60.623 E(NOE )=37.072 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1636.007 E(kin)=822.736 temperature=1026.071 | | Etotal =813.271 grad(E)=59.399 E(BOND)=236.887 E(ANGL)=361.288 | | E(IMPR)=103.970 E(VDW )=27.409 E(CDIH)=59.559 E(NOE )=24.159 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1606.895 E(kin)=781.860 temperature=975.093 | | Etotal =825.035 grad(E)=60.961 E(BOND)=238.168 E(ANGL)=368.426 | | E(IMPR)=115.255 E(VDW )=29.270 E(CDIH)=58.563 E(NOE )=15.353 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1594.960 E(kin)=858.335 temperature=1070.468 | | Etotal =736.625 grad(E)=58.003 E(BOND)=218.000 E(ANGL)=330.873 | | E(IMPR)=75.822 E(VDW )=28.575 E(CDIH)=64.485 E(NOE )=18.870 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1624.820 E(kin)=810.924 temperature=1011.339 | | Etotal =813.896 grad(E)=58.643 E(BOND)=237.673 E(ANGL)=359.104 | | E(IMPR)=86.939 E(VDW )=30.176 E(CDIH)=68.013 E(NOE )=31.990 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1614.200 E(kin)=784.163 temperature=977.965 | | Etotal =830.037 grad(E)=62.562 E(BOND)=248.122 E(ANGL)=362.095 | | E(IMPR)=109.901 E(VDW )=34.566 E(CDIH)=52.273 E(NOE )=23.079 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1615.554 E(kin)=768.573 temperature=958.521 | | Etotal =846.981 grad(E)=59.110 E(BOND)=197.180 E(ANGL)=407.700 | | E(IMPR)=116.526 E(VDW )=38.971 E(CDIH)=45.859 E(NOE )=40.744 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1668.807 E(kin)=812.895 temperature=1013.798 | | Etotal =855.912 grad(E)=58.812 E(BOND)=211.760 E(ANGL)=423.752 | | E(IMPR)=104.118 E(VDW )=39.462 E(CDIH)=44.077 E(NOE )=32.744 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1630.510 E(kin)=782.526 temperature=975.923 | | Etotal =847.984 grad(E)=60.805 E(BOND)=216.221 E(ANGL)=407.495 | | E(IMPR)=108.497 E(VDW )=43.316 E(CDIH)=43.958 E(NOE )=28.497 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1630.542 E(kin)=798.715 temperature=996.114 | | Etotal =831.827 grad(E)=59.494 E(BOND)=245.323 E(ANGL)=388.264 | | E(IMPR)=89.702 E(VDW )=44.738 E(CDIH)=41.356 E(NOE )=22.445 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1605.893 E(kin)=798.381 temperature=995.697 | | Etotal =807.511 grad(E)=59.353 E(BOND)=247.698 E(ANGL)=363.744 | | E(IMPR)=90.427 E(VDW )=48.600 E(CDIH)=35.570 E(NOE )=21.472 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1614.189 E(kin)=789.790 temperature=984.983 | | Etotal =824.399 grad(E)=58.588 E(BOND)=219.203 E(ANGL)=394.101 | | E(IMPR)=108.709 E(VDW )=50.805 E(CDIH)=41.065 E(NOE )=10.514 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1636.969 E(kin)=797.493 temperature=994.589 | | Etotal =839.477 grad(E)=59.902 E(BOND)=228.724 E(ANGL)=410.923 | | E(IMPR)=92.853 E(VDW )=52.217 E(CDIH)=39.276 E(NOE )=15.483 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1620.497 E(kin)=823.927 temperature=1027.556 | | Etotal =796.569 grad(E)=60.346 E(BOND)=241.461 E(ANGL)=376.864 | | E(IMPR)=71.329 E(VDW )=53.927 E(CDIH)=42.795 E(NOE )=10.192 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1603.690 E(kin)=817.850 temperature=1019.978 | | Etotal =785.839 grad(E)=59.289 E(BOND)=215.545 E(ANGL)=388.578 | | E(IMPR)=67.779 E(VDW )=51.432 E(CDIH)=45.633 E(NOE )=16.873 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1586.197 E(kin)=836.299 temperature=1042.986 | | Etotal =749.898 grad(E)=58.088 E(BOND)=217.556 E(ANGL)=346.641 | | E(IMPR)=72.717 E(VDW )=49.648 E(CDIH)=37.772 E(NOE )=25.565 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1570.916 E(kin)=841.396 temperature=1049.342 | | Etotal =729.521 grad(E)=58.568 E(BOND)=247.069 E(ANGL)=321.154 | | E(IMPR)=65.046 E(VDW )=46.367 E(CDIH)=27.695 E(NOE )=22.190 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1580.770 E(kin)=797.334 temperature=994.391 | | Etotal =783.436 grad(E)=59.745 E(BOND)=202.152 E(ANGL)=385.250 | | E(IMPR)=108.083 E(VDW )=45.322 E(CDIH)=26.464 E(NOE )=16.167 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1585.187 E(kin)=788.206 temperature=983.006 | | Etotal =796.982 grad(E)=60.141 E(BOND)=210.854 E(ANGL)=403.192 | | E(IMPR)=94.775 E(VDW )=44.695 E(CDIH)=33.958 E(NOE )=9.508 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1606.439 E(kin)=773.354 temperature=964.485 | | Etotal =833.084 grad(E)=60.308 E(BOND)=273.113 E(ANGL)=374.646 | | E(IMPR)=74.461 E(VDW )=44.557 E(CDIH)=48.391 E(NOE )=17.916 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1596.612 E(kin)=794.314 temperature=990.624 | | Etotal =802.298 grad(E)=61.748 E(BOND)=252.265 E(ANGL)=365.369 | | E(IMPR)=78.057 E(VDW )=41.730 E(CDIH)=45.582 E(NOE )=19.296 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1565.451 E(kin)=863.415 temperature=1076.804 | | Etotal =702.036 grad(E)=56.506 E(BOND)=192.839 E(ANGL)=338.479 | | E(IMPR)=74.667 E(VDW )=37.574 E(CDIH)=39.055 E(NOE )=19.421 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1558.866 E(kin)=799.751 temperature=997.405 | | Etotal =759.115 grad(E)=60.926 E(BOND)=251.597 E(ANGL)=356.305 | | E(IMPR)=60.659 E(VDW )=32.483 E(CDIH)=34.741 E(NOE )=23.330 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1567.890 E(kin)=830.196 temperature=1035.374 | | Etotal =737.694 grad(E)=57.825 E(BOND)=204.949 E(ANGL)=366.588 | | E(IMPR)=84.073 E(VDW )=26.720 E(CDIH)=38.383 E(NOE )=16.981 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1608.780 E(kin)=827.869 temperature=1032.472 | | Etotal =780.911 grad(E)=59.162 E(BOND)=223.181 E(ANGL)=373.156 | | E(IMPR)=96.400 E(VDW )=24.241 E(CDIH)=49.743 E(NOE )=14.191 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1584.020 E(kin)=824.670 temperature=1028.483 | | Etotal =759.349 grad(E)=60.628 E(BOND)=222.166 E(ANGL)=347.643 | | E(IMPR)=89.277 E(VDW )=23.614 E(CDIH)=69.731 E(NOE )=6.918 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1601.213 E(kin)=806.055 temperature=1005.268 | | Etotal =795.157 grad(E)=62.280 E(BOND)=230.349 E(ANGL)=368.617 | | E(IMPR)=79.633 E(VDW )=19.551 E(CDIH)=81.853 E(NOE )=15.155 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1527.747 E(kin)=794.056 temperature=990.302 | | Etotal =733.691 grad(E)=62.259 E(BOND)=248.614 E(ANGL)=330.160 | | E(IMPR)=79.298 E(VDW )=15.642 E(CDIH)=46.235 E(NOE )=13.743 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1583.352 E(kin)=769.189 temperature=959.290 | | Etotal =814.162 grad(E)=61.743 E(BOND)=237.839 E(ANGL)=399.913 | | E(IMPR)=82.923 E(VDW )=14.888 E(CDIH)=47.623 E(NOE )=30.976 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1577.036 E(kin)=782.506 temperature=975.898 | | Etotal =794.531 grad(E)=62.021 E(BOND)=239.014 E(ANGL)=376.129 | | E(IMPR)=84.034 E(VDW )=14.985 E(CDIH)=54.224 E(NOE )=26.145 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1630.086 E(kin)=832.943 temperature=1038.801 | | Etotal =797.142 grad(E)=61.593 E(BOND)=221.176 E(ANGL)=372.526 | | E(IMPR)=93.882 E(VDW )=18.209 E(CDIH)=56.299 E(NOE )=35.051 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1622.210 E(kin)=788.713 temperature=983.640 | | Etotal =833.497 grad(E)=64.062 E(BOND)=250.309 E(ANGL)=394.598 | | E(IMPR)=99.343 E(VDW )=18.610 E(CDIH)=50.245 E(NOE )=20.391 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1596.140 E(kin)=787.998 temperature=982.747 | | Etotal =808.142 grad(E)=62.939 E(BOND)=258.895 E(ANGL)=363.772 | | E(IMPR)=89.165 E(VDW )=20.055 E(CDIH)=50.266 E(NOE )=25.990 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1563.810 E(kin)=779.155 temperature=971.719 | | Etotal =784.656 grad(E)=60.321 E(BOND)=247.887 E(ANGL)=365.860 | | E(IMPR)=85.434 E(VDW )=19.522 E(CDIH)=42.492 E(NOE )=23.460 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1571.477 E(kin)=816.832 temperature=1018.707 | | Etotal =754.645 grad(E)=63.278 E(BOND)=258.468 E(ANGL)=331.565 | | E(IMPR)=84.114 E(VDW )=17.254 E(CDIH)=43.050 E(NOE )=20.194 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1561.950 E(kin)=820.379 temperature=1023.132 | | Etotal =741.571 grad(E)=61.815 E(BOND)=246.462 E(ANGL)=369.323 | | E(IMPR)=55.151 E(VDW )=15.544 E(CDIH)=32.302 E(NOE )=22.790 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1557.997 E(kin)=784.749 temperature=978.696 | | Etotal =773.248 grad(E)=62.382 E(BOND)=270.886 E(ANGL)=332.667 | | E(IMPR)=69.067 E(VDW )=17.100 E(CDIH)=58.259 E(NOE )=25.268 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1591.250 E(kin)=806.273 temperature=1005.539 | | Etotal =784.977 grad(E)=64.775 E(BOND)=248.718 E(ANGL)=377.507 | | E(IMPR)=65.572 E(VDW )=17.726 E(CDIH)=61.366 E(NOE )=14.089 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1598.544 E(kin)=772.193 temperature=963.036 | | Etotal =826.351 grad(E)=64.541 E(BOND)=254.352 E(ANGL)=395.710 | | E(IMPR)=80.730 E(VDW )=20.074 E(CDIH)=50.035 E(NOE )=25.449 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1620.916 E(kin)=789.653 temperature=984.811 | | Etotal =831.263 grad(E)=64.107 E(BOND)=241.466 E(ANGL)=367.898 | | E(IMPR)=131.248 E(VDW )=20.437 E(CDIH)=52.090 E(NOE )=18.125 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1610.929 E(kin)=809.425 temperature=1009.471 | | Etotal =801.504 grad(E)=62.675 E(BOND)=241.245 E(ANGL)=376.656 | | E(IMPR)=89.410 E(VDW )=18.797 E(CDIH)=51.510 E(NOE )=23.886 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1572.205 E(kin)=798.838 temperature=996.267 | | Etotal =773.367 grad(E)=63.508 E(BOND)=251.075 E(ANGL)=347.036 | | E(IMPR)=93.743 E(VDW )=18.307 E(CDIH)=49.407 E(NOE )=13.798 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1621.045 E(kin)=785.322 temperature=979.410 | | Etotal =835.723 grad(E)=63.798 E(BOND)=265.576 E(ANGL)=384.160 | | E(IMPR)=96.989 E(VDW )=18.817 E(CDIH)=44.757 E(NOE )=25.424 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1588.842 E(kin)=819.507 temperature=1022.044 | | Etotal =769.335 grad(E)=62.724 E(BOND)=250.014 E(ANGL)=360.983 | | E(IMPR)=70.346 E(VDW )=18.028 E(CDIH)=52.863 E(NOE )=17.100 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1603.516 E(kin)=778.268 temperature=970.613 | | Etotal =825.248 grad(E)=61.348 E(BOND)=267.925 E(ANGL)=360.067 | | E(IMPR)=99.853 E(VDW )=16.380 E(CDIH)=56.623 E(NOE )=24.401 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1613.423 E(kin)=825.967 temperature=1030.101 | | Etotal =787.455 grad(E)=64.339 E(BOND)=268.609 E(ANGL)=342.671 | | E(IMPR)=76.317 E(VDW )=15.155 E(CDIH)=61.227 E(NOE )=23.475 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1576.118 E(kin)=780.150 temperature=972.960 | | Etotal =795.967 grad(E)=63.785 E(BOND)=261.666 E(ANGL)=390.290 | | E(IMPR)=69.554 E(VDW )=16.309 E(CDIH)=46.119 E(NOE )=12.029 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1586.727 E(kin)=795.441 temperature=992.029 | | Etotal =791.286 grad(E)=63.856 E(BOND)=253.764 E(ANGL)=376.300 | | E(IMPR)=91.221 E(VDW )=16.851 E(CDIH)=37.572 E(NOE )=15.577 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1544.364 E(kin)=809.046 temperature=1008.997 | | Etotal =735.318 grad(E)=63.240 E(BOND)=241.403 E(ANGL)=351.443 | | E(IMPR)=73.604 E(VDW )=16.102 E(CDIH)=36.384 E(NOE )=16.382 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1578.547 E(kin)=859.445 temperature=1071.852 | | Etotal =719.102 grad(E)=59.072 E(BOND)=226.157 E(ANGL)=323.549 | | E(IMPR)=93.409 E(VDW )=16.930 E(CDIH)=31.707 E(NOE )=27.350 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1558.933 E(kin)=781.975 temperature=975.236 | | Etotal =776.958 grad(E)=62.614 E(BOND)=245.206 E(ANGL)=372.301 | | E(IMPR)=89.383 E(VDW )=18.161 E(CDIH)=25.829 E(NOE )=26.078 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1581.077 E(kin)=784.843 temperature=978.812 | | Etotal =796.234 grad(E)=61.021 E(BOND)=234.852 E(ANGL)=430.139 | | E(IMPR)=68.763 E(VDW )=18.763 E(CDIH)=29.676 E(NOE )=14.042 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1568.399 E(kin)=784.301 temperature=978.137 | | Etotal =784.098 grad(E)=61.274 E(BOND)=260.173 E(ANGL)=357.584 | | E(IMPR)=99.585 E(VDW )=19.030 E(CDIH)=29.569 E(NOE )=18.157 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1546.869 E(kin)=805.554 temperature=1004.642 | | Etotal =741.315 grad(E)=60.111 E(BOND)=240.476 E(ANGL)=345.906 | | E(IMPR)=76.987 E(VDW )=20.750 E(CDIH)=38.260 E(NOE )=18.936 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1575.143 E(kin)=814.032 temperature=1015.216 | | Etotal =761.110 grad(E)=64.686 E(BOND)=270.737 E(ANGL)=332.824 | | E(IMPR)=78.857 E(VDW )=19.386 E(CDIH)=34.516 E(NOE )=24.790 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1590.067 E(kin)=815.626 temperature=1017.203 | | Etotal =774.442 grad(E)=61.170 E(BOND)=234.622 E(ANGL)=385.578 | | E(IMPR)=94.080 E(VDW )=18.383 E(CDIH)=33.045 E(NOE )=8.734 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1606.254 E(kin)=834.370 temperature=1040.581 | | Etotal =771.884 grad(E)=63.057 E(BOND)=259.867 E(ANGL)=357.689 | | E(IMPR)=85.949 E(VDW )=19.425 E(CDIH)=25.300 E(NOE )=23.654 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1562.229 E(kin)=802.483 temperature=1000.813 | | Etotal =759.746 grad(E)=61.137 E(BOND)=247.759 E(ANGL)=340.912 | | E(IMPR)=102.801 E(VDW )=20.690 E(CDIH)=26.798 E(NOE )=20.785 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1570.001 E(kin)=812.249 temperature=1012.993 | | Etotal =757.751 grad(E)=61.929 E(BOND)=233.103 E(ANGL)=364.821 | | E(IMPR)=82.876 E(VDW )=21.343 E(CDIH)=35.327 E(NOE )=20.280 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1576.068 E(kin)=800.501 temperature=998.341 | | Etotal =775.567 grad(E)=64.065 E(BOND)=238.709 E(ANGL)=382.114 | | E(IMPR)=75.136 E(VDW )=22.782 E(CDIH)=36.283 E(NOE )=20.543 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1603.457 E(kin)=798.268 temperature=995.556 | | Etotal =805.189 grad(E)=63.433 E(BOND)=284.812 E(ANGL)=344.347 | | E(IMPR)=90.243 E(VDW )=23.602 E(CDIH)=38.499 E(NOE )=23.686 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1581.097 E(kin)=824.502 temperature=1028.273 | | Etotal =756.595 grad(E)=60.302 E(BOND)=219.899 E(ANGL)=372.760 | | E(IMPR)=74.550 E(VDW )=22.862 E(CDIH)=31.324 E(NOE )=35.199 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1593.541 E(kin)=804.693 temperature=1003.569 | | Etotal =788.848 grad(E)=63.266 E(BOND)=261.558 E(ANGL)=380.433 | | E(IMPR)=73.166 E(VDW )=22.157 E(CDIH)=34.157 E(NOE )=17.376 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1591.734 E(kin)=821.676 temperature=1024.749 | | Etotal =770.057 grad(E)=59.890 E(BOND)=219.002 E(ANGL)=382.523 | | E(IMPR)=77.641 E(VDW )=22.079 E(CDIH)=46.171 E(NOE )=22.641 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1615.940 E(kin)=837.323 temperature=1044.263 | | Etotal =778.617 grad(E)=65.030 E(BOND)=252.225 E(ANGL)=343.411 | | E(IMPR)=86.211 E(VDW )=21.299 E(CDIH)=57.900 E(NOE )=17.572 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1573.925 E(kin)=829.620 temperature=1034.656 | | Etotal =744.305 grad(E)=64.308 E(BOND)=234.671 E(ANGL)=342.802 | | E(IMPR)=84.231 E(VDW )=19.745 E(CDIH)=37.755 E(NOE )=25.101 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1585.084 E(kin)=821.822 temperature=1024.931 | | Etotal =763.261 grad(E)=62.154 E(BOND)=221.066 E(ANGL)=378.305 | | E(IMPR)=79.305 E(VDW )=21.523 E(CDIH)=42.512 E(NOE )=20.551 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1596.046 E(kin)=823.859 temperature=1027.472 | | Etotal =772.186 grad(E)=62.929 E(BOND)=264.863 E(ANGL)=353.451 | | E(IMPR)=62.783 E(VDW )=19.817 E(CDIH)=53.208 E(NOE )=18.064 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1618.557 E(kin)=828.331 temperature=1033.049 | | Etotal =790.226 grad(E)=60.850 E(BOND)=233.932 E(ANGL)=378.816 | | E(IMPR)=82.174 E(VDW )=19.101 E(CDIH)=44.395 E(NOE )=31.808 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1619.218 E(kin)=829.169 temperature=1034.093 | | Etotal =790.049 grad(E)=63.191 E(BOND)=259.468 E(ANGL)=365.904 | | E(IMPR)=90.043 E(VDW )=18.604 E(CDIH)=38.779 E(NOE )=17.252 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1573.847 E(kin)=828.918 temperature=1033.781 | | Etotal =744.928 grad(E)=60.819 E(BOND)=226.169 E(ANGL)=363.226 | | E(IMPR)=67.355 E(VDW )=18.781 E(CDIH)=44.305 E(NOE )=25.093 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1561.910 E(kin)=828.801 temperature=1033.634 | | Etotal =733.109 grad(E)=59.121 E(BOND)=205.128 E(ANGL)=383.006 | | E(IMPR)=75.739 E(VDW )=18.576 E(CDIH)=31.714 E(NOE )=18.946 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1558.539 E(kin)=832.109 temperature=1037.760 | | Etotal =726.431 grad(E)=62.845 E(BOND)=256.768 E(ANGL)=326.360 | | E(IMPR)=73.449 E(VDW )=16.723 E(CDIH)=32.827 E(NOE )=20.304 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1550.174 E(kin)=783.155 temperature=976.707 | | Etotal =767.020 grad(E)=60.447 E(BOND)=258.661 E(ANGL)=348.988 | | E(IMPR)=81.327 E(VDW )=15.496 E(CDIH)=34.485 E(NOE )=28.063 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1574.350 E(kin)=798.148 temperature=995.406 | | Etotal =776.202 grad(E)=63.843 E(BOND)=259.990 E(ANGL)=348.377 | | E(IMPR)=86.959 E(VDW )=15.501 E(CDIH)=41.715 E(NOE )=23.661 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1599.773 E(kin)=783.361 temperature=976.965 | | Etotal =816.412 grad(E)=64.959 E(BOND)=251.604 E(ANGL)=374.491 | | E(IMPR)=108.909 E(VDW )=15.713 E(CDIH)=29.940 E(NOE )=35.755 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1570.425 E(kin)=805.205 temperature=1004.207 | | Etotal =765.220 grad(E)=63.336 E(BOND)=232.475 E(ANGL)=387.866 | | E(IMPR)=69.146 E(VDW )=15.961 E(CDIH)=34.383 E(NOE )=25.388 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1575.647 E(kin)=810.261 temperature=1010.512 | | Etotal =765.386 grad(E)=65.737 E(BOND)=264.749 E(ANGL)=339.958 | | E(IMPR)=65.440 E(VDW )=17.082 E(CDIH)=46.378 E(NOE )=31.780 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1547.806 E(kin)=837.214 temperature=1044.127 | | Etotal =710.592 grad(E)=59.945 E(BOND)=233.418 E(ANGL)=339.377 | | E(IMPR)=60.064 E(VDW )=17.671 E(CDIH)=44.609 E(NOE )=15.454 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1560.677 E(kin)=807.267 temperature=1006.778 | | Etotal =753.410 grad(E)=62.541 E(BOND)=238.200 E(ANGL)=350.706 | | E(IMPR)=96.695 E(VDW )=18.345 E(CDIH)=36.002 E(NOE )=13.462 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1571.254 E(kin)=786.783 temperature=981.232 | | Etotal =784.471 grad(E)=65.051 E(BOND)=263.597 E(ANGL)=370.318 | | E(IMPR)=89.116 E(VDW )=18.813 E(CDIH)=23.992 E(NOE )=18.635 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1559.862 E(kin)=777.777 temperature=970.001 | | Etotal =782.085 grad(E)=63.418 E(BOND)=252.192 E(ANGL)=377.834 | | E(IMPR)=89.522 E(VDW )=20.065 E(CDIH)=25.353 E(NOE )=17.119 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1575.889 E(kin)=800.965 temperature=998.920 | | Etotal =774.923 grad(E)=62.715 E(BOND)=251.422 E(ANGL)=365.680 | | E(IMPR)=86.611 E(VDW )=20.580 E(CDIH)=23.425 E(NOE )=27.206 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1564.183 E(kin)=823.270 temperature=1026.737 | | Etotal =740.913 grad(E)=61.468 E(BOND)=244.685 E(ANGL)=360.316 | | E(IMPR)=70.156 E(VDW )=21.544 E(CDIH)=24.478 E(NOE )=19.734 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1571.558 E(kin)=781.113 temperature=974.161 | | Etotal =790.445 grad(E)=65.778 E(BOND)=264.713 E(ANGL)=382.955 | | E(IMPR)=66.508 E(VDW )=21.464 E(CDIH)=26.975 E(NOE )=27.831 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1585.274 E(kin)=807.208 temperature=1006.705 | | Etotal =778.066 grad(E)=61.973 E(BOND)=234.813 E(ANGL)=395.000 | | E(IMPR)=81.907 E(VDW )=20.938 E(CDIH)=30.352 E(NOE )=15.055 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1584.245 E(kin)=809.974 temperature=1010.155 | | Etotal =774.272 grad(E)=64.081 E(BOND)=268.996 E(ANGL)=347.815 | | E(IMPR)=80.768 E(VDW )=21.592 E(CDIH)=37.664 E(NOE )=17.437 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1596.440 E(kin)=823.166 temperature=1026.607 | | Etotal =773.274 grad(E)=63.980 E(BOND)=255.991 E(ANGL)=372.196 | | E(IMPR)=59.932 E(VDW )=20.186 E(CDIH)=46.549 E(NOE )=18.419 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1621.659 E(kin)=789.439 temperature=984.545 | | Etotal =832.220 grad(E)=65.997 E(BOND)=250.505 E(ANGL)=377.939 | | E(IMPR)=112.942 E(VDW )=22.482 E(CDIH)=51.586 E(NOE )=16.766 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1599.932 E(kin)=779.060 temperature=971.600 | | Etotal =820.873 grad(E)=67.176 E(BOND)=287.169 E(ANGL)=363.614 | | E(IMPR)=61.996 E(VDW )=21.757 E(CDIH)=57.937 E(NOE )=28.399 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1622.815 E(kin)=814.163 temperature=1015.380 | | Etotal =808.651 grad(E)=67.193 E(BOND)=267.779 E(ANGL)=368.607 | | E(IMPR)=85.439 E(VDW )=21.212 E(CDIH)=57.306 E(NOE )=8.307 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1607.777 E(kin)=781.902 temperature=975.145 | | Etotal =825.875 grad(E)=66.204 E(BOND)=281.877 E(ANGL)=372.607 | | E(IMPR)=82.854 E(VDW )=20.592 E(CDIH)=40.824 E(NOE )=27.121 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1605.640 E(kin)=811.028 temperature=1011.469 | | Etotal =794.612 grad(E)=64.351 E(BOND)=267.384 E(ANGL)=374.352 | | E(IMPR)=76.647 E(VDW )=18.621 E(CDIH)=39.475 E(NOE )=18.133 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1578.304 E(kin)=803.884 temperature=1002.560 | | Etotal =774.421 grad(E)=63.588 E(BOND)=278.575 E(ANGL)=318.455 | | E(IMPR)=97.636 E(VDW )=18.813 E(CDIH)=42.757 E(NOE )=18.184 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1577.830 E(kin)=829.643 temperature=1034.684 | | Etotal =748.187 grad(E)=64.220 E(BOND)=284.429 E(ANGL)=305.656 | | E(IMPR)=81.660 E(VDW )=20.821 E(CDIH)=37.197 E(NOE )=18.425 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1591.634 E(kin)=790.181 temperature=985.470 | | Etotal =801.453 grad(E)=64.423 E(BOND)=246.244 E(ANGL)=386.661 | | E(IMPR)=88.685 E(VDW )=23.806 E(CDIH)=31.917 E(NOE )=24.141 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1567.917 E(kin)=816.521 temperature=1018.319 | | Etotal =751.396 grad(E)=66.858 E(BOND)=242.149 E(ANGL)=370.344 | | E(IMPR)=75.750 E(VDW )=22.521 E(CDIH)=25.337 E(NOE )=15.295 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1574.689 E(kin)=807.119 temperature=1006.595 | | Etotal =767.570 grad(E)=64.723 E(BOND)=251.805 E(ANGL)=359.777 | | E(IMPR)=76.489 E(VDW )=20.798 E(CDIH)=24.608 E(NOE )=34.092 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1576.241 E(kin)=823.008 temperature=1026.410 | | Etotal =753.233 grad(E)=60.137 E(BOND)=242.052 E(ANGL)=353.964 | | E(IMPR)=80.843 E(VDW )=22.488 E(CDIH)=26.484 E(NOE )=27.402 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1600.614 E(kin)=797.605 temperature=994.728 | | Etotal =803.009 grad(E)=64.293 E(BOND)=265.290 E(ANGL)=379.994 | | E(IMPR)=73.233 E(VDW )=25.993 E(CDIH)=39.474 E(NOE )=19.026 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1619.689 E(kin)=809.946 temperature=1010.120 | | Etotal =809.743 grad(E)=65.552 E(BOND)=267.972 E(ANGL)=374.714 | | E(IMPR)=78.785 E(VDW )=28.411 E(CDIH)=47.978 E(NOE )=11.882 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1603.829 E(kin)=811.947 temperature=1012.615 | | Etotal =791.882 grad(E)=64.269 E(BOND)=248.643 E(ANGL)=385.955 | | E(IMPR)=81.094 E(VDW )=30.179 E(CDIH)=33.253 E(NOE )=12.758 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1583.379 E(kin)=828.223 temperature=1032.914 | | Etotal =755.156 grad(E)=63.526 E(BOND)=246.311 E(ANGL)=342.400 | | E(IMPR)=77.327 E(VDW )=29.068 E(CDIH)=32.837 E(NOE )=27.213 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1587.152 E(kin)=775.226 temperature=966.818 | | Etotal =811.927 grad(E)=62.027 E(BOND)=272.994 E(ANGL)=376.313 | | E(IMPR)=75.432 E(VDW )=28.680 E(CDIH)=38.183 E(NOE )=20.325 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1576.408 E(kin)=827.572 temperature=1032.102 | | Etotal =748.836 grad(E)=63.684 E(BOND)=247.909 E(ANGL)=352.668 | | E(IMPR)=59.771 E(VDW )=25.388 E(CDIH)=29.235 E(NOE )=33.864 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1585.591 E(kin)=798.208 temperature=995.481 | | Etotal =787.383 grad(E)=65.860 E(BOND)=266.785 E(ANGL)=363.790 | | E(IMPR)=95.172 E(VDW )=24.344 E(CDIH)=23.519 E(NOE )=13.772 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1593.956 E(kin)=781.419 temperature=974.543 | | Etotal =812.536 grad(E)=64.123 E(BOND)=276.616 E(ANGL)=369.321 | | E(IMPR)=97.620 E(VDW )=21.098 E(CDIH)=31.214 E(NOE )=16.667 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1604.751 E(kin)=791.708 temperature=987.375 | | Etotal =813.043 grad(E)=66.468 E(BOND)=268.405 E(ANGL)=387.987 | | E(IMPR)=81.033 E(VDW )=21.295 E(CDIH)=43.012 E(NOE )=11.311 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1609.349 E(kin)=827.467 temperature=1031.971 | | Etotal =781.883 grad(E)=62.264 E(BOND)=241.333 E(ANGL)=382.204 | | E(IMPR)=78.738 E(VDW )=20.870 E(CDIH)=46.924 E(NOE )=11.813 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1619.679 E(kin)=810.207 temperature=1010.445 | | Etotal =809.472 grad(E)=65.900 E(BOND)=246.368 E(ANGL)=399.581 | | E(IMPR)=74.887 E(VDW )=18.455 E(CDIH)=42.274 E(NOE )=27.906 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1605.175 E(kin)=810.034 temperature=1010.230 | | Etotal =795.140 grad(E)=64.642 E(BOND)=269.875 E(ANGL)=372.924 | | E(IMPR)=82.513 E(VDW )=18.141 E(CDIH)=33.194 E(NOE )=18.494 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1578.062 E(kin)=809.639 temperature=1009.737 | | Etotal =768.423 grad(E)=64.099 E(BOND)=253.056 E(ANGL)=345.859 | | E(IMPR)=102.008 E(VDW )=19.870 E(CDIH)=32.363 E(NOE )=15.268 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1592.494 E(kin)=820.758 temperature=1023.604 | | Etotal =771.736 grad(E)=65.041 E(BOND)=248.538 E(ANGL)=376.484 | | E(IMPR)=69.698 E(VDW )=18.971 E(CDIH)=40.168 E(NOE )=17.878 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1571.474 E(kin)=825.605 temperature=1029.649 | | Etotal =745.869 grad(E)=63.189 E(BOND)=226.022 E(ANGL)=357.279 | | E(IMPR)=87.920 E(VDW )=18.329 E(CDIH)=43.204 E(NOE )=13.116 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1578.123 E(kin)=777.835 temperature=970.073 | | Etotal =800.288 grad(E)=65.349 E(BOND)=279.866 E(ANGL)=346.087 | | E(IMPR)=101.020 E(VDW )=18.626 E(CDIH)=34.732 E(NOE )=19.958 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1585.347 E(kin)=813.511 temperature=1014.566 | | Etotal =771.836 grad(E)=64.716 E(BOND)=282.869 E(ANGL)=340.318 | | E(IMPR)=80.035 E(VDW )=17.762 E(CDIH)=38.714 E(NOE )=12.139 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1603.718 E(kin)=777.878 temperature=970.126 | | Etotal =825.840 grad(E)=67.410 E(BOND)=240.384 E(ANGL)=431.897 | | E(IMPR)=83.830 E(VDW )=18.460 E(CDIH)=41.280 E(NOE )=9.989 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1597.414 E(kin)=850.712 temperature=1060.961 | | Etotal =746.702 grad(E)=58.756 E(BOND)=244.358 E(ANGL)=341.465 | | E(IMPR)=85.590 E(VDW )=20.974 E(CDIH)=46.387 E(NOE )=7.928 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1575.134 E(kin)=836.170 temperature=1042.825 | | Etotal =738.964 grad(E)=62.541 E(BOND)=220.417 E(ANGL)=372.133 | | E(IMPR)=68.588 E(VDW )=20.273 E(CDIH)=43.946 E(NOE )=13.606 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1598.384 E(kin)=830.968 temperature=1036.338 | | Etotal =767.416 grad(E)=60.552 E(BOND)=240.556 E(ANGL)=378.612 | | E(IMPR)=81.356 E(VDW )=19.809 E(CDIH)=36.773 E(NOE )=10.310 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1567.825 E(kin)=798.042 temperature=995.274 | | Etotal =769.782 grad(E)=65.889 E(BOND)=225.710 E(ANGL)=404.737 | | E(IMPR)=67.499 E(VDW )=19.264 E(CDIH)=28.549 E(NOE )=24.023 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1576.998 E(kin)=806.716 temperature=1006.092 | | Etotal =770.282 grad(E)=64.676 E(BOND)=250.094 E(ANGL)=372.400 | | E(IMPR)=75.190 E(VDW )=17.686 E(CDIH)=21.594 E(NOE )=33.317 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1582.651 E(kin)=836.778 temperature=1043.583 | | Etotal =745.873 grad(E)=60.668 E(BOND)=220.315 E(ANGL)=378.594 | | E(IMPR)=89.334 E(VDW )=18.453 E(CDIH)=21.136 E(NOE )=18.041 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1578.235 E(kin)=825.751 temperature=1029.831 | | Etotal =752.485 grad(E)=64.719 E(BOND)=271.986 E(ANGL)=347.306 | | E(IMPR)=70.631 E(VDW )=17.004 E(CDIH)=27.010 E(NOE )=18.549 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1565.840 E(kin)=828.265 temperature=1032.966 | | Etotal =737.575 grad(E)=63.221 E(BOND)=247.997 E(ANGL)=353.374 | | E(IMPR)=73.416 E(VDW )=15.938 E(CDIH)=29.674 E(NOE )=17.177 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1599.938 E(kin)=824.839 temperature=1028.693 | | Etotal =775.100 grad(E)=65.358 E(BOND)=241.169 E(ANGL)=381.851 | | E(IMPR)=92.739 E(VDW )=15.945 E(CDIH)=29.635 E(NOE )=13.760 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1589.186 E(kin)=823.042 temperature=1026.453 | | Etotal =766.144 grad(E)=64.118 E(BOND)=246.126 E(ANGL)=364.540 | | E(IMPR)=75.553 E(VDW )=16.476 E(CDIH)=46.388 E(NOE )=17.061 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1611.969 E(kin)=814.625 temperature=1015.955 | | Etotal =797.344 grad(E)=64.649 E(BOND)=271.792 E(ANGL)=348.697 | | E(IMPR)=79.237 E(VDW )=17.550 E(CDIH)=44.484 E(NOE )=35.583 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1592.736 E(kin)=770.768 temperature=961.259 | | Etotal =821.968 grad(E)=66.118 E(BOND)=282.236 E(ANGL)=406.979 | | E(IMPR)=66.564 E(VDW )=17.332 E(CDIH)=30.785 E(NOE )=18.071 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1557.862 E(kin)=783.408 temperature=977.023 | | Etotal =774.454 grad(E)=66.117 E(BOND)=270.708 E(ANGL)=378.772 | | E(IMPR)=51.368 E(VDW )=15.798 E(CDIH)=27.376 E(NOE )=30.432 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1560.216 E(kin)=775.028 temperature=966.572 | | Etotal =785.189 grad(E)=64.274 E(BOND)=267.704 E(ANGL)=370.307 | | E(IMPR)=75.764 E(VDW )=14.992 E(CDIH)=37.144 E(NOE )=19.278 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1542.951 E(kin)=810.305 temperature=1010.567 | | Etotal =732.647 grad(E)=63.504 E(BOND)=259.571 E(ANGL)=327.932 | | E(IMPR)=93.124 E(VDW )=15.585 E(CDIH)=26.058 E(NOE )=10.377 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1568.049 E(kin)=762.350 temperature=950.761 | | Etotal =805.699 grad(E)=65.884 E(BOND)=243.005 E(ANGL)=422.980 | | E(IMPR)=74.734 E(VDW )=16.104 E(CDIH)=30.277 E(NOE )=18.598 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1585.586 E(kin)=784.910 temperature=978.896 | | Etotal =800.676 grad(E)=67.408 E(BOND)=283.821 E(ANGL)=360.273 | | E(IMPR)=87.430 E(VDW )=17.473 E(CDIH)=32.619 E(NOE )=19.061 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1596.684 E(kin)=813.302 temperature=1014.305 | | Etotal =783.383 grad(E)=65.730 E(BOND)=272.403 E(ANGL)=360.798 | | E(IMPR)=80.639 E(VDW )=18.151 E(CDIH)=37.413 E(NOE )=13.979 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1593.800 E(kin)=793.694 temperature=989.851 | | Etotal =800.106 grad(E)=66.845 E(BOND)=281.547 E(ANGL)=367.769 | | E(IMPR)=79.300 E(VDW )=16.307 E(CDIH)=42.216 E(NOE )=12.968 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1591.742 E(kin)=816.532 temperature=1018.334 | | Etotal =775.210 grad(E)=64.555 E(BOND)=256.686 E(ANGL)=383.280 | | E(IMPR)=68.397 E(VDW )=15.553 E(CDIH)=38.599 E(NOE )=12.695 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1570.987 E(kin)=804.132 temperature=1002.869 | | Etotal =766.854 grad(E)=65.526 E(BOND)=250.602 E(ANGL)=378.016 | | E(IMPR)=74.129 E(VDW )=16.307 E(CDIH)=37.714 E(NOE )=10.086 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1566.509 E(kin)=807.387 temperature=1006.929 | | Etotal =759.122 grad(E)=64.498 E(BOND)=256.256 E(ANGL)=356.858 | | E(IMPR)=72.255 E(VDW )=15.962 E(CDIH)=38.719 E(NOE )=19.073 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1583.610 E(kin)=794.668 temperature=991.066 | | Etotal =788.941 grad(E)=64.418 E(BOND)=286.649 E(ANGL)=372.753 | | E(IMPR)=68.415 E(VDW )=14.655 E(CDIH)=32.261 E(NOE )=14.208 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1578.683 E(kin)=789.680 temperature=984.845 | | Etotal =789.003 grad(E)=65.864 E(BOND)=286.039 E(ANGL)=367.883 | | E(IMPR)=66.959 E(VDW )=15.806 E(CDIH)=29.266 E(NOE )=23.051 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1573.654 E(kin)=813.100 temperature=1014.053 | | Etotal =760.555 grad(E)=64.430 E(BOND)=245.094 E(ANGL)=381.452 | | E(IMPR)=73.365 E(VDW )=17.957 E(CDIH)=33.118 E(NOE )=9.570 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1603.158 E(kin)=819.188 temperature=1021.646 | | Etotal =783.970 grad(E)=64.343 E(BOND)=272.332 E(ANGL)=357.257 | | E(IMPR)=78.101 E(VDW )=19.560 E(CDIH)=43.341 E(NOE )=13.378 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1621.275 E(kin)=813.969 temperature=1015.137 | | Etotal =807.306 grad(E)=64.878 E(BOND)=269.205 E(ANGL)=381.539 | | E(IMPR)=85.299 E(VDW )=19.154 E(CDIH)=30.087 E(NOE )=22.022 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1591.000 E(kin)=777.285 temperature=969.386 | | Etotal =813.716 grad(E)=69.318 E(BOND)=290.522 E(ANGL)=366.048 | | E(IMPR)=80.426 E(VDW )=20.105 E(CDIH)=32.788 E(NOE )=23.827 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1585.089 E(kin)=786.079 temperature=980.355 | | Etotal =799.009 grad(E)=66.076 E(BOND)=276.235 E(ANGL)=351.682 | | E(IMPR)=89.240 E(VDW )=20.161 E(CDIH)=30.688 E(NOE )=31.003 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1575.595 E(kin)=790.833 temperature=986.283 | | Etotal =784.762 grad(E)=66.645 E(BOND)=257.913 E(ANGL)=368.374 | | E(IMPR)=92.888 E(VDW )=17.582 E(CDIH)=24.592 E(NOE )=23.413 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1580.871 E(kin)=813.171 temperature=1014.142 | | Etotal =767.700 grad(E)=65.330 E(BOND)=274.230 E(ANGL)=337.769 | | E(IMPR)=96.636 E(VDW )=16.524 E(CDIH)=26.158 E(NOE )=16.384 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1605.499 E(kin)=790.656 temperature=986.062 | | Etotal =814.844 grad(E)=66.751 E(BOND)=291.404 E(ANGL)=375.590 | | E(IMPR)=90.628 E(VDW )=15.457 E(CDIH)=28.425 E(NOE )=13.338 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1596.160 E(kin)=829.949 temperature=1035.067 | | Etotal =766.210 grad(E)=64.241 E(BOND)=251.715 E(ANGL)=363.237 | | E(IMPR)=81.088 E(VDW )=15.529 E(CDIH)=37.481 E(NOE )=17.160 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1623.083 E(kin)=813.729 temperature=1014.838 | | Etotal =809.354 grad(E)=66.577 E(BOND)=282.411 E(ANGL)=348.458 | | E(IMPR)=94.434 E(VDW )=16.750 E(CDIH)=54.172 E(NOE )=13.129 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1610.848 E(kin)=814.292 temperature=1015.540 | | Etotal =796.555 grad(E)=65.817 E(BOND)=274.396 E(ANGL)=357.579 | | E(IMPR)=84.954 E(VDW )=16.457 E(CDIH)=49.872 E(NOE )=13.298 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1629.547 E(kin)=784.782 temperature=978.736 | | Etotal =844.766 grad(E)=65.970 E(BOND)=258.661 E(ANGL)=403.259 | | E(IMPR)=109.358 E(VDW )=16.094 E(CDIH)=45.538 E(NOE )=11.855 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1603.638 E(kin)=765.963 temperature=955.267 | | Etotal =837.675 grad(E)=69.120 E(BOND)=278.176 E(ANGL)=410.522 | | E(IMPR)=81.663 E(VDW )=18.633 E(CDIH)=36.839 E(NOE )=11.841 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1593.237 E(kin)=799.661 temperature=997.293 | | Etotal =793.576 grad(E)=66.315 E(BOND)=301.429 E(ANGL)=354.446 | | E(IMPR)=72.338 E(VDW )=20.330 E(CDIH)=35.843 E(NOE )=9.190 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1604.317 E(kin)=777.948 temperature=970.214 | | Etotal =826.369 grad(E)=67.145 E(BOND)=271.667 E(ANGL)=388.811 | | E(IMPR)=88.408 E(VDW )=19.797 E(CDIH)=35.859 E(NOE )=21.827 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1598.937 E(kin)=793.579 temperature=989.708 | | Etotal =805.357 grad(E)=65.216 E(BOND)=267.691 E(ANGL)=365.911 | | E(IMPR)=95.237 E(VDW )=20.844 E(CDIH)=37.578 E(NOE )=18.096 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1606.093 E(kin)=774.551 temperature=965.977 | | Etotal =831.542 grad(E)=67.358 E(BOND)=275.652 E(ANGL)=387.619 | | E(IMPR)=100.224 E(VDW )=20.664 E(CDIH)=34.881 E(NOE )=12.502 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1601.402 E(kin)=764.645 temperature=953.623 | | Etotal =836.757 grad(E)=66.812 E(BOND)=283.126 E(ANGL)=404.155 | | E(IMPR)=76.505 E(VDW )=22.854 E(CDIH)=29.278 E(NOE )=20.839 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1586.276 E(kin)=781.293 temperature=974.385 | | Etotal =804.983 grad(E)=65.399 E(BOND)=279.642 E(ANGL)=355.763 | | E(IMPR)=100.180 E(VDW )=25.123 E(CDIH)=30.351 E(NOE )=13.923 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1612.570 E(kin)=817.623 temperature=1019.694 | | Etotal =794.948 grad(E)=67.135 E(BOND)=268.735 E(ANGL)=376.099 | | E(IMPR)=62.119 E(VDW )=26.323 E(CDIH)=36.458 E(NOE )=25.213 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1612.441 E(kin)=801.242 temperature=999.265 | | Etotal =811.199 grad(E)=64.792 E(BOND)=258.293 E(ANGL)=411.062 | | E(IMPR)=67.509 E(VDW )=24.750 E(CDIH)=35.951 E(NOE )=13.634 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1605.187 E(kin)=793.536 temperature=989.655 | | Etotal =811.651 grad(E)=61.728 E(BOND)=271.989 E(ANGL)=385.275 | | E(IMPR)=80.819 E(VDW )=23.577 E(CDIH)=34.052 E(NOE )=15.938 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1636.616 E(kin)=808.220 temperature=1007.967 | | Etotal =828.396 grad(E)=64.671 E(BOND)=278.405 E(ANGL)=365.724 | | E(IMPR)=95.141 E(VDW )=23.964 E(CDIH)=46.494 E(NOE )=18.669 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1631.864 E(kin)=834.944 temperature=1041.296 | | Etotal =796.920 grad(E)=64.711 E(BOND)=247.517 E(ANGL)=377.594 | | E(IMPR)=76.283 E(VDW )=23.688 E(CDIH)=51.715 E(NOE )=20.123 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1640.397 E(kin)=848.342 temperature=1058.005 | | Etotal =792.055 grad(E)=63.288 E(BOND)=261.593 E(ANGL)=358.588 | | E(IMPR)=88.363 E(VDW )=23.702 E(CDIH)=40.968 E(NOE )=18.842 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1590.420 E(kin)=797.692 temperature=994.837 | | Etotal =792.728 grad(E)=65.824 E(BOND)=266.871 E(ANGL)=387.914 | | E(IMPR)=68.746 E(VDW )=23.924 E(CDIH)=32.541 E(NOE )=12.731 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1570.470 E(kin)=801.244 temperature=999.267 | | Etotal =769.227 grad(E)=64.042 E(BOND)=242.404 E(ANGL)=376.965 | | E(IMPR)=82.035 E(VDW )=22.562 E(CDIH)=24.855 E(NOE )=20.406 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1584.607 E(kin)=776.646 temperature=968.590 | | Etotal =807.961 grad(E)=66.120 E(BOND)=250.860 E(ANGL)=414.740 | | E(IMPR)=75.928 E(VDW )=22.078 E(CDIH)=26.138 E(NOE )=18.218 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1580.765 E(kin)=779.570 temperature=972.237 | | Etotal =801.194 grad(E)=65.284 E(BOND)=291.498 E(ANGL)=380.879 | | E(IMPR)=68.033 E(VDW )=21.295 E(CDIH)=23.984 E(NOE )=15.506 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1582.289 E(kin)=805.945 temperature=1005.131 | | Etotal =776.344 grad(E)=68.220 E(BOND)=294.175 E(ANGL)=361.242 | | E(IMPR)=59.246 E(VDW )=19.418 E(CDIH)=26.427 E(NOE )=15.835 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1565.608 E(kin)=798.936 temperature=996.389 | | Etotal =766.672 grad(E)=64.555 E(BOND)=254.922 E(ANGL)=377.079 | | E(IMPR)=70.856 E(VDW )=17.729 E(CDIH)=34.765 E(NOE )=11.321 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1581.577 E(kin)=835.422 temperature=1041.892 | | Etotal =746.156 grad(E)=62.013 E(BOND)=267.474 E(ANGL)=337.435 | | E(IMPR)=75.419 E(VDW )=15.599 E(CDIH)=38.489 E(NOE )=11.740 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1585.803 E(kin)=783.873 temperature=977.603 | | Etotal =801.930 grad(E)=65.979 E(BOND)=286.012 E(ANGL)=387.936 | | E(IMPR)=68.027 E(VDW )=14.739 E(CDIH)=29.069 E(NOE )=16.148 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1570.724 E(kin)=798.661 temperature=996.046 | | Etotal =772.063 grad(E)=63.732 E(BOND)=256.440 E(ANGL)=369.867 | | E(IMPR)=85.106 E(VDW )=14.085 E(CDIH)=34.134 E(NOE )=12.432 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1604.631 E(kin)=825.916 temperature=1030.036 | | Etotal =778.715 grad(E)=66.294 E(BOND)=259.889 E(ANGL)=370.296 | | E(IMPR)=68.943 E(VDW )=13.764 E(CDIH)=44.264 E(NOE )=21.559 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1591.647 E(kin)=820.470 temperature=1023.245 | | Etotal =771.177 grad(E)=65.040 E(BOND)=246.539 E(ANGL)=388.782 | | E(IMPR)=69.867 E(VDW )=13.827 E(CDIH)=32.735 E(NOE )=19.428 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1563.265 E(kin)=774.210 temperature=965.552 | | Etotal =789.055 grad(E)=67.162 E(BOND)=254.032 E(ANGL)=403.539 | | E(IMPR)=76.607 E(VDW )=15.150 E(CDIH)=29.281 E(NOE )=10.447 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1560.613 E(kin)=817.973 temperature=1020.131 | | Etotal =742.640 grad(E)=62.833 E(BOND)=235.091 E(ANGL)=367.344 | | E(IMPR)=79.912 E(VDW )=15.380 E(CDIH)=32.086 E(NOE )=12.827 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1572.562 E(kin)=758.884 temperature=946.438 | | Etotal =813.678 grad(E)=67.983 E(BOND)=274.351 E(ANGL)=375.620 | | E(IMPR)=95.024 E(VDW )=17.768 E(CDIH)=31.832 E(NOE )=19.084 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1571.413 E(kin)=779.381 temperature=972.001 | | Etotal =792.032 grad(E)=65.255 E(BOND)=248.142 E(ANGL)=382.916 | | E(IMPR)=92.269 E(VDW )=19.024 E(CDIH)=24.208 E(NOE )=25.472 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1586.326 E(kin)=791.184 temperature=986.721 | | Etotal =795.142 grad(E)=66.233 E(BOND)=278.853 E(ANGL)=378.474 | | E(IMPR)=74.108 E(VDW )=18.823 E(CDIH)=24.548 E(NOE )=20.335 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1594.877 E(kin)=779.906 temperature=972.655 | | Etotal =814.971 grad(E)=68.317 E(BOND)=308.042 E(ANGL)=366.393 | | E(IMPR)=66.276 E(VDW )=18.143 E(CDIH)=30.192 E(NOE )=25.927 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1574.478 E(kin)=775.628 temperature=967.320 | | Etotal =798.850 grad(E)=64.850 E(BOND)=271.891 E(ANGL)=383.736 | | E(IMPR)=65.098 E(VDW )=18.347 E(CDIH)=37.989 E(NOE )=21.790 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1565.669 E(kin)=806.370 temperature=1005.660 | | Etotal =759.300 grad(E)=66.786 E(BOND)=288.305 E(ANGL)=325.878 | | E(IMPR)=67.549 E(VDW )=17.275 E(CDIH)=34.731 E(NOE )=25.562 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1576.094 E(kin)=868.516 temperature=1083.166 | | Etotal =707.578 grad(E)=61.527 E(BOND)=233.513 E(ANGL)=334.349 | | E(IMPR)=72.335 E(VDW )=17.011 E(CDIH)=31.134 E(NOE )=19.235 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1574.370 E(kin)=817.261 temperature=1019.243 | | Etotal =757.109 grad(E)=66.624 E(BOND)=286.224 E(ANGL)=337.163 | | E(IMPR)=66.690 E(VDW )=15.508 E(CDIH)=36.174 E(NOE )=15.350 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1567.431 E(kin)=823.807 temperature=1027.407 | | Etotal =743.623 grad(E)=65.723 E(BOND)=274.162 E(ANGL)=343.449 | | E(IMPR)=60.885 E(VDW )=15.017 E(CDIH)=27.831 E(NOE )=22.279 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1575.050 E(kin)=754.169 temperature=940.558 | | Etotal =820.880 grad(E)=69.631 E(BOND)=295.124 E(ANGL)=374.344 | | E(IMPR)=73.970 E(VDW )=15.164 E(CDIH)=29.723 E(NOE )=32.556 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1603.605 E(kin)=807.726 temperature=1007.351 | | Etotal =795.879 grad(E)=67.637 E(BOND)=314.424 E(ANGL)=302.256 | | E(IMPR)=97.700 E(VDW )=14.793 E(CDIH)=35.463 E(NOE )=31.244 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1599.346 E(kin)=838.248 temperature=1045.417 | | Etotal =761.098 grad(E)=64.383 E(BOND)=292.306 E(ANGL)=316.539 | | E(IMPR)=76.882 E(VDW )=15.579 E(CDIH)=29.886 E(NOE )=29.906 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1601.755 E(kin)=789.495 temperature=984.615 | | Etotal =812.260 grad(E)=67.650 E(BOND)=286.510 E(ANGL)=372.018 | | E(IMPR)=82.630 E(VDW )=18.732 E(CDIH)=28.697 E(NOE )=23.672 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1608.665 E(kin)=760.864 temperature=948.907 | | Etotal =847.801 grad(E)=67.291 E(BOND)=291.371 E(ANGL)=391.685 | | E(IMPR)=92.006 E(VDW )=19.625 E(CDIH)=28.402 E(NOE )=24.713 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1606.905 E(kin)=807.296 temperature=1006.815 | | Etotal =799.609 grad(E)=66.326 E(BOND)=245.263 E(ANGL)=414.533 | | E(IMPR)=75.484 E(VDW )=21.160 E(CDIH)=23.397 E(NOE )=19.773 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1608.607 E(kin)=786.894 temperature=981.371 | | Etotal =821.713 grad(E)=68.768 E(BOND)=287.543 E(ANGL)=384.861 | | E(IMPR)=81.774 E(VDW )=22.641 E(CDIH)=24.207 E(NOE )=20.686 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1610.560 E(kin)=855.595 temperature=1067.051 | | Etotal =754.965 grad(E)=65.841 E(BOND)=241.275 E(ANGL)=371.823 | | E(IMPR)=67.130 E(VDW )=26.362 E(CDIH)=22.329 E(NOE )=26.046 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1628.359 E(kin)=830.715 temperature=1036.022 | | Etotal =797.644 grad(E)=66.828 E(BOND)=259.204 E(ANGL)=382.744 | | E(IMPR)=81.905 E(VDW )=27.858 E(CDIH)=23.381 E(NOE )=22.552 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1624.493 E(kin)=798.199 temperature=995.470 | | Etotal =826.293 grad(E)=67.232 E(BOND)=271.676 E(ANGL)=391.149 | | E(IMPR)=77.009 E(VDW )=30.696 E(CDIH)=28.904 E(NOE )=26.860 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1623.641 E(kin)=789.174 temperature=984.214 | | Etotal =834.468 grad(E)=67.307 E(BOND)=308.481 E(ANGL)=375.037 | | E(IMPR)=58.782 E(VDW )=31.767 E(CDIH)=25.588 E(NOE )=34.813 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1608.905 E(kin)=801.278 temperature=999.309 | | Etotal =807.627 grad(E)=67.836 E(BOND)=271.400 E(ANGL)=368.173 | | E(IMPR)=86.371 E(VDW )=31.178 E(CDIH)=25.718 E(NOE )=24.787 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2880.391 E(kin)=803.481 temperature=1002.057 | | Etotal =2076.910 grad(E)=159.244 E(BOND)=302.367 E(ANGL)=860.552 | | E(IMPR)=826.583 E(VDW )=30.338 E(CDIH)=29.155 E(NOE )=27.914 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1865.461 E(kin)=839.756 temperature=1047.297 | | Etotal =1025.706 grad(E)=115.662 E(BOND)=267.721 E(ANGL)=463.741 | | E(IMPR)=200.031 E(VDW )=29.249 E(CDIH)=30.286 E(NOE )=34.678 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1774.034 E(kin)=761.239 temperature=949.375 | | Etotal =1012.795 grad(E)=109.802 E(BOND)=334.484 E(ANGL)=405.741 | | E(IMPR)=193.416 E(VDW )=28.542 E(CDIH)=31.013 E(NOE )=19.598 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1724.682 E(kin)=788.969 temperature=983.959 | | Etotal =935.713 grad(E)=107.332 E(BOND)=275.047 E(ANGL)=400.884 | | E(IMPR)=188.203 E(VDW )=25.437 E(CDIH)=26.697 E(NOE )=19.444 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1722.942 E(kin)=795.372 temperature=991.944 | | Etotal =927.570 grad(E)=102.418 E(BOND)=283.404 E(ANGL)=421.250 | | E(IMPR)=152.288 E(VDW )=21.336 E(CDIH)=25.763 E(NOE )=23.529 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1714.169 E(kin)=779.681 temperature=972.375 | | Etotal =934.488 grad(E)=103.192 E(BOND)=312.641 E(ANGL)=379.849 | | E(IMPR)=171.204 E(VDW )=19.470 E(CDIH)=30.276 E(NOE )=21.048 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1687.845 E(kin)=861.698 temperature=1074.663 | | Etotal =826.147 grad(E)=91.676 E(BOND)=278.772 E(ANGL)=363.488 | | E(IMPR)=109.284 E(VDW )=19.878 E(CDIH)=33.273 E(NOE )=21.452 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1740.714 E(kin)=748.675 temperature=933.707 | | Etotal =992.038 grad(E)=106.855 E(BOND)=289.282 E(ANGL)=441.393 | | E(IMPR)=176.151 E(VDW )=18.676 E(CDIH)=42.292 E(NOE )=24.244 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1759.684 E(kin)=811.713 temperature=1012.324 | | Etotal =947.971 grad(E)=99.742 E(BOND)=308.536 E(ANGL)=432.048 | | E(IMPR)=107.594 E(VDW )=18.254 E(CDIH)=44.293 E(NOE )=37.245 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1738.094 E(kin)=798.265 temperature=995.552 | | Etotal =939.829 grad(E)=99.227 E(BOND)=293.655 E(ANGL)=415.439 | | E(IMPR)=139.471 E(VDW )=17.894 E(CDIH)=43.353 E(NOE )=30.018 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1728.256 E(kin)=804.375 temperature=1003.172 | | Etotal =923.881 grad(E)=98.781 E(BOND)=275.588 E(ANGL)=432.021 | | E(IMPR)=135.446 E(VDW )=18.139 E(CDIH)=33.117 E(NOE )=29.570 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1683.490 E(kin)=773.150 temperature=964.230 | | Etotal =910.340 grad(E)=94.104 E(BOND)=284.917 E(ANGL)=437.052 | | E(IMPR)=117.734 E(VDW )=17.593 E(CDIH)=28.017 E(NOE )=25.026 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1709.492 E(kin)=765.194 temperature=954.307 | | Etotal =944.298 grad(E)=100.019 E(BOND)=314.082 E(ANGL)=429.356 | | E(IMPR)=121.238 E(VDW )=20.125 E(CDIH)=30.728 E(NOE )=28.769 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1702.393 E(kin)=764.922 temperature=953.968 | | Etotal =937.471 grad(E)=98.515 E(BOND)=297.112 E(ANGL)=434.179 | | E(IMPR)=135.629 E(VDW )=20.113 E(CDIH)=37.301 E(NOE )=13.137 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1717.472 E(kin)=814.273 temperature=1015.517 | | Etotal =903.199 grad(E)=98.077 E(BOND)=260.980 E(ANGL)=435.654 | | E(IMPR)=137.100 E(VDW )=19.537 E(CDIH)=36.531 E(NOE )=13.397 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1674.785 E(kin)=761.734 temperature=949.992 | | Etotal =913.051 grad(E)=97.875 E(BOND)=298.185 E(ANGL)=424.520 | | E(IMPR)=117.193 E(VDW )=20.291 E(CDIH)=27.879 E(NOE )=24.983 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1682.486 E(kin)=849.978 temperature=1060.045 | | Etotal =832.508 grad(E)=90.019 E(BOND)=272.827 E(ANGL)=370.208 | | E(IMPR)=121.636 E(VDW )=19.768 E(CDIH)=27.086 E(NOE )=20.983 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1693.729 E(kin)=822.865 temperature=1026.232 | | Etotal =870.863 grad(E)=92.170 E(BOND)=267.515 E(ANGL)=406.966 | | E(IMPR)=120.736 E(VDW )=18.852 E(CDIH)=30.111 E(NOE )=26.683 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1703.122 E(kin)=775.816 temperature=967.555 | | Etotal =927.306 grad(E)=97.794 E(BOND)=318.588 E(ANGL)=414.315 | | E(IMPR)=117.496 E(VDW )=20.094 E(CDIH)=33.188 E(NOE )=23.625 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1690.310 E(kin)=810.637 temperature=1010.981 | | Etotal =879.673 grad(E)=94.915 E(BOND)=278.766 E(ANGL)=426.749 | | E(IMPR)=105.773 E(VDW )=20.789 E(CDIH)=24.204 E(NOE )=23.393 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1689.901 E(kin)=795.099 temperature=991.604 | | Etotal =894.801 grad(E)=95.568 E(BOND)=266.543 E(ANGL)=414.706 | | E(IMPR)=140.188 E(VDW )=21.031 E(CDIH)=33.210 E(NOE )=19.123 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1715.219 E(kin)=851.315 temperature=1061.713 | | Etotal =863.904 grad(E)=96.424 E(BOND)=271.083 E(ANGL)=401.020 | | E(IMPR)=114.251 E(VDW )=20.102 E(CDIH)=40.117 E(NOE )=17.330 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1696.282 E(kin)=802.321 temperature=1000.611 | | Etotal =893.961 grad(E)=93.222 E(BOND)=296.264 E(ANGL)=397.697 | | E(IMPR)=119.885 E(VDW )=18.975 E(CDIH)=32.811 E(NOE )=28.328 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1703.479 E(kin)=751.628 temperature=937.389 | | Etotal =951.851 grad(E)=98.075 E(BOND)=305.447 E(ANGL)=437.425 | | E(IMPR)=130.552 E(VDW )=17.729 E(CDIH)=36.215 E(NOE )=24.484 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1713.832 E(kin)=793.769 temperature=989.944 | | Etotal =920.063 grad(E)=98.010 E(BOND)=314.215 E(ANGL)=428.209 | | E(IMPR)=110.914 E(VDW )=17.430 E(CDIH)=27.248 E(NOE )=22.048 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1697.030 E(kin)=800.703 temperature=998.592 | | Etotal =896.328 grad(E)=96.963 E(BOND)=311.279 E(ANGL)=391.408 | | E(IMPR)=126.697 E(VDW )=16.531 E(CDIH)=33.530 E(NOE )=16.883 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1692.514 E(kin)=833.429 temperature=1039.407 | | Etotal =859.085 grad(E)=98.333 E(BOND)=285.938 E(ANGL)=362.706 | | E(IMPR)=131.897 E(VDW )=17.315 E(CDIH)=29.817 E(NOE )=31.412 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1714.935 E(kin)=828.378 temperature=1033.107 | | Etotal =886.558 grad(E)=100.793 E(BOND)=303.147 E(ANGL)=397.646 | | E(IMPR)=115.922 E(VDW )=18.444 E(CDIH)=28.410 E(NOE )=22.990 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1715.795 E(kin)=779.387 temperature=972.009 | | Etotal =936.408 grad(E)=101.010 E(BOND)=284.432 E(ANGL)=424.754 | | E(IMPR)=156.999 E(VDW )=19.715 E(CDIH)=28.560 E(NOE )=21.947 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1701.846 E(kin)=821.488 temperature=1024.514 | | Etotal =880.358 grad(E)=100.656 E(BOND)=266.448 E(ANGL)=408.903 | | E(IMPR)=129.108 E(VDW )=20.741 E(CDIH)=30.943 E(NOE )=24.215 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1709.588 E(kin)=826.143 temperature=1030.320 | | Etotal =883.444 grad(E)=98.225 E(BOND)=273.158 E(ANGL)=392.461 | | E(IMPR)=130.604 E(VDW )=21.326 E(CDIH)=37.712 E(NOE )=28.183 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1718.544 E(kin)=827.077 temperature=1031.484 | | Etotal =891.468 grad(E)=99.763 E(BOND)=297.685 E(ANGL)=385.701 | | E(IMPR)=126.131 E(VDW )=21.407 E(CDIH)=40.771 E(NOE )=19.772 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1696.011 E(kin)=815.862 temperature=1017.498 | | Etotal =880.149 grad(E)=95.033 E(BOND)=290.194 E(ANGL)=396.637 | | E(IMPR)=111.852 E(VDW )=21.086 E(CDIH)=40.958 E(NOE )=19.423 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1710.351 E(kin)=785.160 temperature=979.209 | | Etotal =925.191 grad(E)=97.183 E(BOND)=272.883 E(ANGL)=464.460 | | E(IMPR)=108.476 E(VDW )=20.049 E(CDIH)=40.563 E(NOE )=18.759 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1694.201 E(kin)=866.290 temperature=1080.389 | | Etotal =827.911 grad(E)=93.634 E(BOND)=276.389 E(ANGL)=387.002 | | E(IMPR)=93.798 E(VDW )=20.771 E(CDIH)=29.942 E(NOE )=20.008 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1697.434 E(kin)=761.218 temperature=949.349 | | Etotal =936.216 grad(E)=97.762 E(BOND)=299.275 E(ANGL)=445.310 | | E(IMPR)=108.200 E(VDW )=19.558 E(CDIH)=34.173 E(NOE )=29.700 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1691.394 E(kin)=757.255 temperature=944.406 | | Etotal =934.139 grad(E)=96.462 E(BOND)=291.899 E(ANGL)=461.274 | | E(IMPR)=107.764 E(VDW )=20.619 E(CDIH)=32.160 E(NOE )=20.422 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1696.583 E(kin)=809.613 temperature=1009.705 | | Etotal =886.970 grad(E)=94.238 E(BOND)=298.553 E(ANGL)=413.368 | | E(IMPR)=99.639 E(VDW )=22.114 E(CDIH)=35.911 E(NOE )=17.385 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1704.909 E(kin)=808.105 temperature=1007.824 | | Etotal =896.804 grad(E)=95.108 E(BOND)=282.072 E(ANGL)=425.888 | | E(IMPR)=110.915 E(VDW )=22.431 E(CDIH)=38.776 E(NOE )=16.722 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1692.171 E(kin)=789.456 temperature=984.566 | | Etotal =902.715 grad(E)=96.003 E(BOND)=284.895 E(ANGL)=417.272 | | E(IMPR)=119.328 E(VDW )=21.293 E(CDIH)=32.337 E(NOE )=27.591 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1705.584 E(kin)=866.734 temperature=1080.943 | | Etotal =838.849 grad(E)=96.126 E(BOND)=251.266 E(ANGL)=383.407 | | E(IMPR)=130.365 E(VDW )=21.417 E(CDIH)=32.891 E(NOE )=19.503 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1706.588 E(kin)=762.371 temperature=950.788 | | Etotal =944.216 grad(E)=97.010 E(BOND)=321.062 E(ANGL)=407.570 | | E(IMPR)=136.259 E(VDW )=21.829 E(CDIH)=39.188 E(NOE )=18.309 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1705.866 E(kin)=782.072 temperature=975.357 | | Etotal =923.794 grad(E)=96.217 E(BOND)=325.881 E(ANGL)=401.167 | | E(IMPR)=124.189 E(VDW )=20.241 E(CDIH)=39.757 E(NOE )=12.559 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1684.368 E(kin)=814.109 temperature=1015.312 | | Etotal =870.259 grad(E)=97.193 E(BOND)=287.173 E(ANGL)=376.521 | | E(IMPR)=137.490 E(VDW )=18.597 E(CDIH)=36.757 E(NOE )=13.720 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1699.872 E(kin)=840.801 temperature=1048.601 | | Etotal =859.071 grad(E)=97.625 E(BOND)=310.802 E(ANGL)=383.594 | | E(IMPR)=94.431 E(VDW )=17.431 E(CDIH)=33.285 E(NOE )=19.528 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1682.787 E(kin)=822.375 temperature=1025.620 | | Etotal =860.412 grad(E)=95.423 E(BOND)=280.096 E(ANGL)=389.010 | | E(IMPR)=120.667 E(VDW )=17.101 E(CDIH)=33.556 E(NOE )=19.981 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1680.821 E(kin)=805.607 temperature=1004.709 | | Etotal =875.213 grad(E)=94.299 E(BOND)=265.053 E(ANGL)=384.674 | | E(IMPR)=143.513 E(VDW )=18.245 E(CDIH)=42.683 E(NOE )=21.045 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1699.705 E(kin)=815.777 temperature=1017.392 | | Etotal =883.927 grad(E)=94.137 E(BOND)=306.225 E(ANGL)=399.132 | | E(IMPR)=89.280 E(VDW )=19.072 E(CDIH)=48.791 E(NOE )=21.428 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1693.177 E(kin)=808.552 temperature=1008.381 | | Etotal =884.625 grad(E)=97.578 E(BOND)=275.858 E(ANGL)=398.560 | | E(IMPR)=132.678 E(VDW )=18.427 E(CDIH)=41.057 E(NOE )=18.045 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1679.134 E(kin)=807.280 temperature=1006.795 | | Etotal =871.855 grad(E)=96.145 E(BOND)=274.853 E(ANGL)=395.897 | | E(IMPR)=126.680 E(VDW )=18.585 E(CDIH)=33.443 E(NOE )=22.397 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1700.035 E(kin)=793.844 temperature=990.038 | | Etotal =906.191 grad(E)=98.908 E(BOND)=301.349 E(ANGL)=400.539 | | E(IMPR)=129.950 E(VDW )=18.930 E(CDIH)=34.107 E(NOE )=21.316 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1688.295 E(kin)=805.590 temperature=1004.687 | | Etotal =882.705 grad(E)=94.859 E(BOND)=288.229 E(ANGL)=403.112 | | E(IMPR)=114.892 E(VDW )=18.665 E(CDIH)=36.605 E(NOE )=21.202 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1654.929 E(kin)=811.742 temperature=1012.359 | | Etotal =843.187 grad(E)=93.501 E(BOND)=281.510 E(ANGL)=381.181 | | E(IMPR)=113.214 E(VDW )=18.362 E(CDIH)=33.664 E(NOE )=15.257 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1684.402 E(kin)=770.049 temperature=960.363 | | Etotal =914.353 grad(E)=97.090 E(BOND)=286.664 E(ANGL)=451.808 | | E(IMPR)=115.145 E(VDW )=17.346 E(CDIH)=33.239 E(NOE )=10.151 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1656.799 E(kin)=791.529 temperature=987.151 | | Etotal =865.270 grad(E)=95.267 E(BOND)=315.389 E(ANGL)=354.224 | | E(IMPR)=130.798 E(VDW )=16.086 E(CDIH)=32.107 E(NOE )=16.667 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1687.672 E(kin)=793.761 temperature=989.935 | | Etotal =893.911 grad(E)=95.829 E(BOND)=284.998 E(ANGL)=423.575 | | E(IMPR)=111.957 E(VDW )=16.808 E(CDIH)=38.633 E(NOE )=17.940 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1682.573 E(kin)=818.508 temperature=1020.798 | | Etotal =864.064 grad(E)=96.476 E(BOND)=264.255 E(ANGL)=396.868 | | E(IMPR)=132.068 E(VDW )=16.523 E(CDIH)=35.032 E(NOE )=19.319 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1703.510 E(kin)=756.597 temperature=943.586 | | Etotal =946.913 grad(E)=100.602 E(BOND)=329.870 E(ANGL)=416.316 | | E(IMPR)=120.545 E(VDW )=16.710 E(CDIH)=41.424 E(NOE )=22.049 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1689.909 E(kin)=748.346 temperature=933.296 | | Etotal =941.563 grad(E)=98.236 E(BOND)=315.480 E(ANGL)=430.523 | | E(IMPR)=107.026 E(VDW )=17.981 E(CDIH)=40.482 E(NOE )=30.072 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1697.486 E(kin)=774.126 temperature=965.447 | | Etotal =923.359 grad(E)=102.585 E(BOND)=305.493 E(ANGL)=420.322 | | E(IMPR)=122.999 E(VDW )=18.442 E(CDIH)=40.975 E(NOE )=15.128 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1702.798 E(kin)=749.562 temperature=934.812 | | Etotal =953.236 grad(E)=101.997 E(BOND)=273.984 E(ANGL)=462.307 | | E(IMPR)=136.229 E(VDW )=18.639 E(CDIH)=40.230 E(NOE )=21.846 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1687.793 E(kin)=775.647 temperature=967.344 | | Etotal =912.146 grad(E)=94.824 E(BOND)=301.550 E(ANGL)=414.628 | | E(IMPR)=119.726 E(VDW )=20.018 E(CDIH)=39.468 E(NOE )=16.756 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1706.216 E(kin)=807.882 temperature=1007.546 | | Etotal =898.334 grad(E)=93.188 E(BOND)=294.653 E(ANGL)=403.447 | | E(IMPR)=114.795 E(VDW )=21.464 E(CDIH)=34.562 E(NOE )=29.413 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1708.345 E(kin)=833.074 temperature=1038.964 | | Etotal =875.271 grad(E)=93.340 E(BOND)=316.785 E(ANGL)=379.464 | | E(IMPR)=102.201 E(VDW )=21.728 E(CDIH)=26.801 E(NOE )=28.292 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1700.980 E(kin)=754.059 temperature=940.421 | | Etotal =946.921 grad(E)=98.935 E(BOND)=356.466 E(ANGL)=430.221 | | E(IMPR)=83.409 E(VDW )=21.427 E(CDIH)=28.799 E(NOE )=26.598 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1682.680 E(kin)=808.528 temperature=1008.351 | | Etotal =874.152 grad(E)=93.028 E(BOND)=284.101 E(ANGL)=422.107 | | E(IMPR)=94.572 E(VDW )=19.957 E(CDIH)=33.254 E(NOE )=20.161 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1727.841 E(kin)=798.429 temperature=995.757 | | Etotal =929.412 grad(E)=96.536 E(BOND)=313.948 E(ANGL)=412.027 | | E(IMPR)=115.471 E(VDW )=18.042 E(CDIH)=39.788 E(NOE )=30.136 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1723.476 E(kin)=793.450 temperature=989.547 | | Etotal =930.026 grad(E)=96.757 E(BOND)=294.204 E(ANGL)=448.775 | | E(IMPR)=99.587 E(VDW )=17.208 E(CDIH)=38.471 E(NOE )=31.782 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1714.252 E(kin)=743.981 temperature=927.852 | | Etotal =970.271 grad(E)=100.120 E(BOND)=310.747 E(ANGL)=475.067 | | E(IMPR)=107.738 E(VDW )=16.850 E(CDIH)=41.415 E(NOE )=18.455 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1701.960 E(kin)=807.744 temperature=1007.374 | | Etotal =894.216 grad(E)=97.359 E(BOND)=234.457 E(ANGL)=475.235 | | E(IMPR)=100.556 E(VDW )=16.265 E(CDIH)=47.417 E(NOE )=20.287 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1695.885 E(kin)=801.683 temperature=999.815 | | Etotal =894.201 grad(E)=100.546 E(BOND)=322.328 E(ANGL)=401.058 | | E(IMPR)=100.863 E(VDW )=15.523 E(CDIH)=37.188 E(NOE )=17.243 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1667.166 E(kin)=767.047 temperature=956.619 | | Etotal =900.118 grad(E)=95.313 E(BOND)=330.764 E(ANGL)=394.735 | | E(IMPR)=114.454 E(VDW )=13.168 E(CDIH)=32.054 E(NOE )=14.945 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1674.105 E(kin)=772.830 temperature=963.831 | | Etotal =901.275 grad(E)=95.120 E(BOND)=302.899 E(ANGL)=418.465 | | E(IMPR)=102.142 E(VDW )=11.957 E(CDIH)=32.165 E(NOE )=33.648 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1688.290 E(kin)=761.669 temperature=949.912 | | Etotal =926.621 grad(E)=99.611 E(BOND)=291.405 E(ANGL)=445.195 | | E(IMPR)=114.451 E(VDW )=12.746 E(CDIH)=36.664 E(NOE )=26.159 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1713.933 E(kin)=818.924 temperature=1021.317 | | Etotal =895.009 grad(E)=98.868 E(BOND)=276.900 E(ANGL)=412.123 | | E(IMPR)=123.642 E(VDW )=13.937 E(CDIH)=41.439 E(NOE )=26.968 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1696.621 E(kin)=817.900 temperature=1020.040 | | Etotal =878.721 grad(E)=99.319 E(BOND)=270.951 E(ANGL)=436.208 | | E(IMPR)=92.432 E(VDW )=13.873 E(CDIH)=36.198 E(NOE )=29.059 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1652.803 E(kin)=794.953 temperature=991.421 | | Etotal =857.850 grad(E)=95.620 E(BOND)=289.827 E(ANGL)=395.830 | | E(IMPR)=112.427 E(VDW )=14.202 E(CDIH)=25.655 E(NOE )=19.910 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1679.369 E(kin)=842.901 temperature=1051.219 | | Etotal =836.468 grad(E)=96.915 E(BOND)=271.180 E(ANGL)=372.759 | | E(IMPR)=109.965 E(VDW )=14.706 E(CDIH)=34.872 E(NOE )=32.986 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1679.143 E(kin)=833.351 temperature=1039.310 | | Etotal =845.791 grad(E)=94.261 E(BOND)=286.746 E(ANGL)=371.224 | | E(IMPR)=111.331 E(VDW )=15.102 E(CDIH)=37.533 E(NOE )=23.854 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1691.879 E(kin)=764.244 temperature=953.123 | | Etotal =927.635 grad(E)=101.872 E(BOND)=287.679 E(ANGL)=471.333 | | E(IMPR)=108.723 E(VDW )=15.748 E(CDIH)=31.218 E(NOE )=12.934 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1700.979 E(kin)=773.784 temperature=965.021 | | Etotal =927.195 grad(E)=99.416 E(BOND)=289.296 E(ANGL)=444.121 | | E(IMPR)=112.502 E(VDW )=14.594 E(CDIH)=43.769 E(NOE )=22.913 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1674.556 E(kin)=822.887 temperature=1026.259 | | Etotal =851.670 grad(E)=97.836 E(BOND)=271.439 E(ANGL)=413.036 | | E(IMPR)=103.962 E(VDW )=12.687 E(CDIH)=35.309 E(NOE )=15.237 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1690.726 E(kin)=783.664 temperature=977.343 | | Etotal =907.062 grad(E)=99.058 E(BOND)=307.541 E(ANGL)=406.236 | | E(IMPR)=127.583 E(VDW )=12.889 E(CDIH)=34.537 E(NOE )=18.276 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1676.543 E(kin)=843.403 temperature=1051.846 | | Etotal =833.139 grad(E)=93.290 E(BOND)=299.041 E(ANGL)=363.298 | | E(IMPR)=91.329 E(VDW )=13.013 E(CDIH)=36.142 E(NOE )=30.316 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1686.650 E(kin)=831.886 temperature=1037.482 | | Etotal =854.764 grad(E)=94.381 E(BOND)=300.539 E(ANGL)=398.400 | | E(IMPR)=88.533 E(VDW )=13.088 E(CDIH)=31.846 E(NOE )=22.358 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1711.153 E(kin)=781.123 temperature=974.173 | | Etotal =930.031 grad(E)=97.170 E(BOND)=305.407 E(ANGL)=440.152 | | E(IMPR)=88.253 E(VDW )=13.812 E(CDIH)=38.937 E(NOE )=43.470 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1703.345 E(kin)=760.231 temperature=948.118 | | Etotal =943.114 grad(E)=99.889 E(BOND)=323.221 E(ANGL)=440.885 | | E(IMPR)=106.144 E(VDW )=15.364 E(CDIH)=36.988 E(NOE )=20.512 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1693.029 E(kin)=805.628 temperature=1004.735 | | Etotal =887.401 grad(E)=94.590 E(BOND)=307.058 E(ANGL)=404.442 | | E(IMPR)=102.996 E(VDW )=16.749 E(CDIH)=31.888 E(NOE )=24.269 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1682.727 E(kin)=792.201 temperature=987.989 | | Etotal =890.526 grad(E)=97.402 E(BOND)=262.729 E(ANGL)=438.862 | | E(IMPR)=111.363 E(VDW )=16.715 E(CDIH)=32.226 E(NOE )=28.631 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1678.556 E(kin)=770.065 temperature=960.383 | | Etotal =908.491 grad(E)=101.096 E(BOND)=294.981 E(ANGL)=425.384 | | E(IMPR)=108.169 E(VDW )=17.343 E(CDIH)=31.698 E(NOE )=30.917 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1705.669 E(kin)=796.361 temperature=993.177 | | Etotal =909.309 grad(E)=99.217 E(BOND)=311.708 E(ANGL)=439.334 | | E(IMPR)=87.163 E(VDW )=18.060 E(CDIH)=34.133 E(NOE )=18.911 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1674.411 E(kin)=823.090 temperature=1026.513 | | Etotal =851.320 grad(E)=95.393 E(BOND)=301.194 E(ANGL)=387.164 | | E(IMPR)=91.918 E(VDW )=17.713 E(CDIH)=34.395 E(NOE )=18.936 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1700.966 E(kin)=800.493 temperature=998.331 | | Etotal =900.473 grad(E)=95.129 E(BOND)=257.341 E(ANGL)=413.730 | | E(IMPR)=139.907 E(VDW )=18.820 E(CDIH)=43.511 E(NOE )=27.164 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1713.370 E(kin)=832.478 temperature=1038.221 | | Etotal =880.892 grad(E)=96.710 E(BOND)=273.543 E(ANGL)=417.676 | | E(IMPR)=103.620 E(VDW )=18.195 E(CDIH)=43.119 E(NOE )=24.739 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1711.205 E(kin)=779.468 temperature=972.109 | | Etotal =931.737 grad(E)=97.574 E(BOND)=328.155 E(ANGL)=423.340 | | E(IMPR)=107.079 E(VDW )=18.001 E(CDIH)=39.312 E(NOE )=15.849 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1676.471 E(kin)=814.493 temperature=1015.790 | | Etotal =861.978 grad(E)=89.827 E(BOND)=323.344 E(ANGL)=376.651 | | E(IMPR)=84.195 E(VDW )=18.382 E(CDIH)=35.232 E(NOE )=24.174 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1653.865 E(kin)=809.111 temperature=1009.078 | | Etotal =844.755 grad(E)=94.059 E(BOND)=277.038 E(ANGL)=379.935 | | E(IMPR)=116.706 E(VDW )=20.563 E(CDIH)=35.192 E(NOE )=15.320 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1672.978 E(kin)=815.235 temperature=1016.716 | | Etotal =857.743 grad(E)=92.754 E(BOND)=291.533 E(ANGL)=398.100 | | E(IMPR)=87.056 E(VDW )=21.731 E(CDIH)=33.358 E(NOE )=25.965 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1693.053 E(kin)=785.849 temperature=980.068 | | Etotal =907.204 grad(E)=96.944 E(BOND)=287.347 E(ANGL)=465.976 | | E(IMPR)=81.668 E(VDW )=22.905 E(CDIH)=33.556 E(NOE )=15.752 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1690.595 E(kin)=819.883 temperature=1022.513 | | Etotal =870.711 grad(E)=96.736 E(BOND)=290.499 E(ANGL)=395.113 | | E(IMPR)=111.749 E(VDW )=20.746 E(CDIH)=28.184 E(NOE )=24.422 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1698.599 E(kin)=803.935 temperature=1002.623 | | Etotal =894.664 grad(E)=98.479 E(BOND)=319.616 E(ANGL)=389.195 | | E(IMPR)=90.844 E(VDW )=20.008 E(CDIH)=31.010 E(NOE )=43.991 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1724.633 E(kin)=788.772 temperature=983.713 | | Etotal =935.861 grad(E)=99.424 E(BOND)=286.959 E(ANGL)=472.254 | | E(IMPR)=94.400 E(VDW )=18.450 E(CDIH)=33.465 E(NOE )=30.332 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1695.111 E(kin)=809.649 temperature=1009.749 | | Etotal =885.462 grad(E)=93.195 E(BOND)=288.617 E(ANGL)=396.825 | | E(IMPR)=109.244 E(VDW )=18.661 E(CDIH)=30.439 E(NOE )=41.676 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1696.818 E(kin)=791.282 temperature=986.843 | | Etotal =905.536 grad(E)=98.479 E(BOND)=284.626 E(ANGL)=439.615 | | E(IMPR)=107.166 E(VDW )=17.417 E(CDIH)=29.270 E(NOE )=27.442 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1684.108 E(kin)=788.344 temperature=983.180 | | Etotal =895.763 grad(E)=96.912 E(BOND)=255.855 E(ANGL)=445.443 | | E(IMPR)=128.637 E(VDW )=16.664 E(CDIH)=36.242 E(NOE )=12.924 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1692.519 E(kin)=774.206 temperature=965.547 | | Etotal =918.313 grad(E)=98.783 E(BOND)=284.417 E(ANGL)=454.002 | | E(IMPR)=102.938 E(VDW )=16.982 E(CDIH)=34.422 E(NOE )=25.552 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1679.184 E(kin)=801.459 temperature=999.535 | | Etotal =877.725 grad(E)=93.585 E(BOND)=289.219 E(ANGL)=375.815 | | E(IMPR)=126.776 E(VDW )=17.653 E(CDIH)=43.840 E(NOE )=24.422 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1702.955 E(kin)=798.781 temperature=996.195 | | Etotal =904.174 grad(E)=95.772 E(BOND)=303.416 E(ANGL)=410.674 | | E(IMPR)=119.745 E(VDW )=15.089 E(CDIH)=41.742 E(NOE )=13.507 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1684.578 E(kin)=791.563 temperature=987.193 | | Etotal =893.016 grad(E)=96.058 E(BOND)=302.872 E(ANGL)=411.700 | | E(IMPR)=106.071 E(VDW )=14.940 E(CDIH)=36.144 E(NOE )=21.288 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1671.954 E(kin)=803.680 temperature=1002.306 | | Etotal =868.274 grad(E)=93.610 E(BOND)=287.489 E(ANGL)=412.575 | | E(IMPR)=99.812 E(VDW )=15.018 E(CDIH)=31.587 E(NOE )=21.792 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1670.901 E(kin)=786.152 temperature=980.445 | | Etotal =884.749 grad(E)=96.821 E(BOND)=317.081 E(ANGL)=423.233 | | E(IMPR)=82.094 E(VDW )=15.810 E(CDIH)=28.007 E(NOE )=18.524 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1678.051 E(kin)=807.267 temperature=1006.779 | | Etotal =870.783 grad(E)=91.849 E(BOND)=282.915 E(ANGL)=407.109 | | E(IMPR)=113.668 E(VDW )=16.900 E(CDIH)=28.148 E(NOE )=22.044 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1662.187 E(kin)=815.684 temperature=1017.276 | | Etotal =846.503 grad(E)=93.567 E(BOND)=282.366 E(ANGL)=385.605 | | E(IMPR)=121.285 E(VDW )=17.405 E(CDIH)=27.063 E(NOE )=12.778 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1662.544 E(kin)=807.697 temperature=1007.314 | | Etotal =854.847 grad(E)=95.250 E(BOND)=292.794 E(ANGL)=375.579 | | E(IMPR)=121.972 E(VDW )=19.433 E(CDIH)=26.517 E(NOE )=18.553 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1708.047 E(kin)=816.239 temperature=1017.968 | | Etotal =891.808 grad(E)=98.921 E(BOND)=293.809 E(ANGL)=413.736 | | E(IMPR)=97.728 E(VDW )=20.245 E(CDIH)=32.848 E(NOE )=33.441 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1693.089 E(kin)=777.894 temperature=970.147 | | Etotal =915.194 grad(E)=96.811 E(BOND)=310.917 E(ANGL)=423.507 | | E(IMPR)=102.250 E(VDW )=22.790 E(CDIH)=34.921 E(NOE )=20.808 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1704.090 E(kin)=790.192 temperature=985.483 | | Etotal =913.899 grad(E)=101.363 E(BOND)=325.133 E(ANGL)=386.420 | | E(IMPR)=128.556 E(VDW )=22.551 E(CDIH)=33.867 E(NOE )=17.371 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1705.974 E(kin)=815.975 temperature=1017.639 | | Etotal =889.999 grad(E)=94.715 E(BOND)=286.569 E(ANGL)=418.273 | | E(IMPR)=103.414 E(VDW )=22.551 E(CDIH)=35.240 E(NOE )=23.951 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1704.655 E(kin)=779.755 temperature=972.467 | | Etotal =924.900 grad(E)=100.076 E(BOND)=317.603 E(ANGL)=406.770 | | E(IMPR)=126.473 E(VDW )=19.966 E(CDIH)=33.160 E(NOE )=20.929 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1683.548 E(kin)=811.229 temperature=1011.720 | | Etotal =872.319 grad(E)=96.130 E(BOND)=316.136 E(ANGL)=377.051 | | E(IMPR)=107.412 E(VDW )=21.497 E(CDIH)=30.797 E(NOE )=19.425 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1713.934 E(kin)=768.754 temperature=958.748 | | Etotal =945.179 grad(E)=101.808 E(BOND)=310.973 E(ANGL)=423.872 | | E(IMPR)=127.137 E(VDW )=20.894 E(CDIH)=42.685 E(NOE )=19.618 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1732.105 E(kin)=799.571 temperature=997.181 | | Etotal =932.534 grad(E)=101.823 E(BOND)=330.921 E(ANGL)=397.225 | | E(IMPR)=123.071 E(VDW )=20.963 E(CDIH)=43.828 E(NOE )=16.526 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1720.368 E(kin)=798.852 temperature=996.285 | | Etotal =921.516 grad(E)=100.626 E(BOND)=308.473 E(ANGL)=414.616 | | E(IMPR)=122.139 E(VDW )=21.143 E(CDIH)=43.071 E(NOE )=12.074 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1712.971 E(kin)=799.667 temperature=997.300 | | Etotal =913.304 grad(E)=101.012 E(BOND)=291.662 E(ANGL)=422.472 | | E(IMPR)=117.671 E(VDW )=20.836 E(CDIH)=35.668 E(NOE )=24.996 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1690.407 E(kin)=754.921 temperature=941.496 | | Etotal =935.485 grad(E)=99.408 E(BOND)=292.166 E(ANGL)=437.693 | | E(IMPR)=126.907 E(VDW )=20.989 E(CDIH)=31.355 E(NOE )=26.375 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1691.045 E(kin)=804.895 temperature=1003.820 | | Etotal =886.150 grad(E)=94.686 E(BOND)=284.521 E(ANGL)=401.190 | | E(IMPR)=122.858 E(VDW )=20.236 E(CDIH)=31.509 E(NOE )=25.836 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1697.379 E(kin)=835.438 temperature=1041.912 | | Etotal =861.941 grad(E)=100.067 E(BOND)=280.232 E(ANGL)=370.975 | | E(IMPR)=131.829 E(VDW )=19.336 E(CDIH)=28.605 E(NOE )=30.964 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1715.404 E(kin)=803.366 temperature=1001.913 | | Etotal =912.039 grad(E)=97.185 E(BOND)=288.873 E(ANGL)=403.800 | | E(IMPR)=123.652 E(VDW )=20.322 E(CDIH)=39.070 E(NOE )=36.323 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1736.215 E(kin)=839.232 temperature=1046.644 | | Etotal =896.983 grad(E)=100.161 E(BOND)=278.848 E(ANGL)=409.545 | | E(IMPR)=124.593 E(VDW )=19.674 E(CDIH)=52.678 E(NOE )=11.646 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1688.387 E(kin)=856.375 temperature=1068.023 | | Etotal =832.013 grad(E)=94.674 E(BOND)=272.917 E(ANGL)=375.545 | | E(IMPR)=102.103 E(VDW )=17.670 E(CDIH)=44.009 E(NOE )=19.769 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1705.917 E(kin)=846.755 temperature=1056.026 | | Etotal =859.162 grad(E)=94.051 E(BOND)=277.150 E(ANGL)=412.817 | | E(IMPR)=89.649 E(VDW )=17.089 E(CDIH)=43.227 E(NOE )=19.229 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1691.552 E(kin)=815.061 temperature=1016.499 | | Etotal =876.491 grad(E)=97.571 E(BOND)=276.156 E(ANGL)=421.512 | | E(IMPR)=107.613 E(VDW )=15.160 E(CDIH)=41.120 E(NOE )=14.930 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1715.709 E(kin)=808.508 temperature=1008.327 | | Etotal =907.201 grad(E)=97.147 E(BOND)=325.742 E(ANGL)=401.888 | | E(IMPR)=101.929 E(VDW )=14.920 E(CDIH)=44.228 E(NOE )=18.493 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1710.745 E(kin)=742.495 temperature=925.999 | | Etotal =968.250 grad(E)=102.056 E(BOND)=322.192 E(ANGL)=448.729 | | E(IMPR)=108.099 E(VDW )=14.297 E(CDIH)=43.589 E(NOE )=31.345 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3310.788 E(kin)=804.471 temperature=1003.292 | | Etotal =2506.317 grad(E)=124.343 E(BOND)=332.334 E(ANGL)=382.528 | | E(IMPR)=99.892 E(VDW )=9.056 E(CDIH)=1649.145 E(NOE )=33.364 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1583.925 E(kin)=733.734 temperature=915.072 | | Etotal =850.191 grad(E)=72.934 E(BOND)=178.877 E(ANGL)=387.819 | | E(IMPR)=90.902 E(VDW )=17.108 E(CDIH)=71.108 E(NOE )=104.378 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963234 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1590.018 E(kin)=733.734 temperature=915.072 | | Etotal =856.285 grad(E)=72.935 E(BOND)=178.877 E(ANGL)=387.819 | | E(IMPR)=90.902 E(VDW )=23.201 E(CDIH)=71.108 E(NOE )=104.378 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1611.457 E(kin)=735.026 temperature=916.684 | | Etotal =876.431 grad(E)=82.887 E(BOND)=177.463 E(ANGL)=404.409 | | E(IMPR)=120.742 E(VDW )=26.638 E(CDIH)=43.302 E(NOE )=103.877 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01854 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1621.111 E(kin)=735.026 temperature=916.684 | | Etotal =886.085 grad(E)=82.885 E(BOND)=177.463 E(ANGL)=404.409 | | E(IMPR)=120.742 E(VDW )=36.292 E(CDIH)=43.302 E(NOE )=103.877 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1422.952 E(kin)=668.282 temperature=833.444 | | Etotal =754.670 grad(E)=76.474 E(BOND)=177.296 E(ANGL)=342.705 | | E(IMPR)=85.009 E(VDW )=18.522 E(CDIH)=69.260 E(NOE )=61.878 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980523 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1428.970 E(kin)=668.282 temperature=833.444 | | Etotal =760.688 grad(E)=76.477 E(BOND)=177.296 E(ANGL)=342.705 | | E(IMPR)=85.009 E(VDW )=24.540 E(CDIH)=69.260 E(NOE )=61.878 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1369.025 E(kin)=675.158 temperature=842.020 | | Etotal =693.867 grad(E)=69.398 E(BOND)=170.507 E(ANGL)=307.546 | | E(IMPR)=59.912 E(VDW )=29.177 E(CDIH)=19.651 E(NOE )=107.075 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05252 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1379.043 E(kin)=675.158 temperature=842.020 | | Etotal =703.885 grad(E)=69.397 E(BOND)=170.507 E(ANGL)=307.546 | | E(IMPR)=59.912 E(VDW )=39.195 E(CDIH)=19.651 E(NOE )=107.075 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1325.408 E(kin)=604.792 temperature=754.263 | | Etotal =720.616 grad(E)=73.986 E(BOND)=195.246 E(ANGL)=296.973 | | E(IMPR)=74.250 E(VDW )=37.683 E(CDIH)=47.744 E(NOE )=68.721 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00568 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1338.249 E(kin)=604.792 temperature=754.263 | | Etotal =733.457 grad(E)=73.994 E(BOND)=195.246 E(ANGL)=296.973 | | E(IMPR)=74.250 E(VDW )=50.524 E(CDIH)=47.744 E(NOE )=68.721 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1185.688 E(kin)=567.129 temperature=707.292 | | Etotal =618.559 grad(E)=70.218 E(BOND)=180.391 E(ANGL)=287.903 | | E(IMPR)=58.434 E(VDW )=30.164 E(CDIH)=29.816 E(NOE )=31.852 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01042 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1195.354 E(kin)=567.129 temperature=707.292 | | Etotal =628.226 grad(E)=70.217 E(BOND)=180.391 E(ANGL)=287.903 | | E(IMPR)=58.434 E(VDW )=39.831 E(CDIH)=29.816 E(NOE )=31.852 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1143.166 E(kin)=521.102 temperature=649.889 | | Etotal =622.064 grad(E)=71.620 E(BOND)=177.701 E(ANGL)=258.052 | | E(IMPR)=63.935 E(VDW )=26.855 E(CDIH)=24.964 E(NOE )=70.557 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999830 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1150.901 E(kin)=521.102 temperature=649.889 | | Etotal =629.799 grad(E)=71.623 E(BOND)=177.701 E(ANGL)=258.052 | | E(IMPR)=63.935 E(VDW )=34.590 E(CDIH)=24.964 E(NOE )=70.557 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1055.242 E(kin)=481.441 temperature=600.427 | | Etotal =573.801 grad(E)=66.540 E(BOND)=167.513 E(ANGL)=206.922 | | E(IMPR)=72.113 E(VDW )=26.673 E(CDIH)=19.125 E(NOE )=81.455 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00071 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1062.288 E(kin)=481.441 temperature=600.427 | | Etotal =580.847 grad(E)=66.534 E(BOND)=167.513 E(ANGL)=206.922 | | E(IMPR)=72.113 E(VDW )=33.719 E(CDIH)=19.125 E(NOE )=81.455 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=972.367 E(kin)=441.284 temperature=550.345 | | Etotal =531.083 grad(E)=65.430 E(BOND)=139.010 E(ANGL)=232.316 | | E(IMPR)=57.935 E(VDW )=33.195 E(CDIH)=27.243 E(NOE )=41.385 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00063 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=981.085 E(kin)=441.284 temperature=550.345 | | Etotal =539.801 grad(E)=65.448 E(BOND)=139.010 E(ANGL)=232.316 | | E(IMPR)=57.935 E(VDW )=41.913 E(CDIH)=27.243 E(NOE )=41.385 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=930.472 E(kin)=399.407 temperature=498.119 | | Etotal =531.065 grad(E)=66.739 E(BOND)=133.198 E(ANGL)=216.051 | | E(IMPR)=48.659 E(VDW )=33.240 E(CDIH)=8.843 E(NOE )=91.074 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996237 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=938.907 E(kin)=399.407 temperature=498.119 | | Etotal =539.500 grad(E)=66.770 E(BOND)=133.198 E(ANGL)=216.051 | | E(IMPR)=48.659 E(VDW )=41.675 E(CDIH)=8.843 E(NOE )=91.074 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=835.143 E(kin)=360.527 temperature=449.629 | | Etotal =474.616 grad(E)=63.552 E(BOND)=123.234 E(ANGL)=176.888 | | E(IMPR)=56.779 E(VDW )=30.721 E(CDIH)=26.162 E(NOE )=60.831 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999176 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=842.106 E(kin)=360.527 temperature=449.629 | | Etotal =481.579 grad(E)=63.568 E(BOND)=123.234 E(ANGL)=176.888 | | E(IMPR)=56.779 E(VDW )=37.684 E(CDIH)=26.162 E(NOE )=60.831 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=768.135 E(kin)=305.834 temperature=381.419 | | Etotal =462.301 grad(E)=63.649 E(BOND)=124.648 E(ANGL)=178.108 | | E(IMPR)=40.299 E(VDW )=32.753 E(CDIH)=18.813 E(NOE )=67.680 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.953548 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=773.764 E(kin)=305.834 temperature=381.419 | | Etotal =467.930 grad(E)=63.656 E(BOND)=124.648 E(ANGL)=178.108 | | E(IMPR)=40.299 E(VDW )=38.382 E(CDIH)=18.813 E(NOE )=67.680 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=670.442 E(kin)=276.026 temperature=344.244 | | Etotal =394.417 grad(E)=56.571 E(BOND)=108.651 E(ANGL)=150.588 | | E(IMPR)=37.138 E(VDW )=29.496 E(CDIH)=26.970 E(NOE )=41.573 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983554 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=674.731 E(kin)=276.026 temperature=344.244 | | Etotal =398.706 grad(E)=56.630 E(BOND)=108.651 E(ANGL)=150.588 | | E(IMPR)=37.138 E(VDW )=33.785 E(CDIH)=26.970 E(NOE )=41.573 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=595.425 E(kin)=230.015 temperature=286.862 | | Etotal =365.410 grad(E)=55.036 E(BOND)=94.440 E(ANGL)=147.825 | | E(IMPR)=36.004 E(VDW )=21.460 E(CDIH)=18.264 E(NOE )=47.417 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956206 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=596.764 E(kin)=230.015 temperature=286.862 | | Etotal =366.750 grad(E)=55.048 E(BOND)=94.440 E(ANGL)=147.825 | | E(IMPR)=36.004 E(VDW )=22.799 E(CDIH)=18.264 E(NOE )=47.417 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=514.294 E(kin)=196.535 temperature=245.107 | | Etotal =317.759 grad(E)=49.694 E(BOND)=85.387 E(ANGL)=117.571 | | E(IMPR)=28.767 E(VDW )=18.322 E(CDIH)=16.471 E(NOE )=51.241 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980429 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=514.926 E(kin)=196.535 temperature=245.107 | | Etotal =318.392 grad(E)=49.735 E(BOND)=85.387 E(ANGL)=117.571 | | E(IMPR)=28.767 E(VDW )=18.954 E(CDIH)=16.471 E(NOE )=51.241 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=432.148 E(kin)=155.652 temperature=194.120 | | Etotal =276.496 grad(E)=48.776 E(BOND)=59.219 E(ANGL)=102.899 | | E(IMPR)=30.369 E(VDW )=10.974 E(CDIH)=16.540 E(NOE )=56.496 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970602 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=431.226 E(kin)=155.652 temperature=194.120 | | Etotal =275.574 grad(E)=48.751 E(BOND)=59.219 E(ANGL)=102.899 | | E(IMPR)=30.369 E(VDW )=10.052 E(CDIH)=16.540 E(NOE )=56.496 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=344.050 E(kin)=116.754 temperature=145.609 | | Etotal =227.296 grad(E)=42.186 E(BOND)=45.762 E(ANGL)=80.817 | | E(IMPR)=23.987 E(VDW )=4.711 E(CDIH)=12.135 E(NOE )=59.885 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970728 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.165 E(kin)=116.754 temperature=145.609 | | Etotal =225.411 grad(E)=42.185 E(BOND)=45.762 E(ANGL)=80.817 | | E(IMPR)=23.987 E(VDW )=2.825 E(CDIH)=12.135 E(NOE )=59.885 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=262.454 E(kin)=78.733 temperature=98.192 | | Etotal =183.720 grad(E)=35.973 E(BOND)=34.739 E(ANGL)=53.554 | | E(IMPR)=23.318 E(VDW )=5.304 E(CDIH)=12.616 E(NOE )=54.190 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981917 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= -0.0000 ----------------------- | Etotal =128.312 grad(E)=3.651 E(BOND)=5.542 E(ANGL)=23.950 | | E(IMPR)=4.037 E(VDW )=28.223 E(CDIH)=12.991 E(NOE )=53.569 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =122.738 grad(E)=2.680 E(BOND)=5.087 E(ANGL)=23.800 | | E(IMPR)=3.426 E(VDW )=23.980 E(CDIH)=12.769 E(NOE )=53.675 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =120.522 grad(E)=1.393 E(BOND)=4.981 E(ANGL)=23.722 | | E(IMPR)=3.163 E(VDW )=22.710 E(CDIH)=11.411 E(NOE )=54.536 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =119.046 grad(E)=1.153 E(BOND)=4.323 E(ANGL)=22.769 | | E(IMPR)=3.099 E(VDW )=22.275 E(CDIH)=11.188 E(NOE )=55.393 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.263 grad(E)=1.098 E(BOND)=4.391 E(ANGL)=22.066 | | E(IMPR)=2.988 E(VDW )=22.255 E(CDIH)=11.611 E(NOE )=54.951 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =117.325 grad(E)=1.273 E(BOND)=4.307 E(ANGL)=21.710 | | E(IMPR)=3.155 E(VDW )=22.202 E(CDIH)=11.286 E(NOE )=54.665 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =116.581 grad(E)=0.842 E(BOND)=4.117 E(ANGL)=21.568 | | E(IMPR)=2.997 E(VDW )=21.168 E(CDIH)=11.212 E(NOE )=55.519 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =116.003 grad(E)=0.659 E(BOND)=4.068 E(ANGL)=21.164 | | E(IMPR)=3.094 E(VDW )=20.425 E(CDIH)=11.316 E(NOE )=55.936 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0001 ----------------------- | Etotal =115.538 grad(E)=0.655 E(BOND)=3.901 E(ANGL)=21.064 | | E(IMPR)=2.987 E(VDW )=19.946 E(CDIH)=11.253 E(NOE )=56.387 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =115.089 grad(E)=0.830 E(BOND)=3.945 E(ANGL)=20.962 | | E(IMPR)=2.984 E(VDW )=19.622 E(CDIH)=11.231 E(NOE )=56.345 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =114.770 grad(E)=0.512 E(BOND)=3.934 E(ANGL)=20.839 | | E(IMPR)=3.016 E(VDW )=19.133 E(CDIH)=11.266 E(NOE )=56.581 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =114.493 grad(E)=0.483 E(BOND)=3.991 E(ANGL)=21.063 | | E(IMPR)=3.041 E(VDW )=18.573 E(CDIH)=10.907 E(NOE )=56.918 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= -0.0000 ----------------------- | Etotal =114.266 grad(E)=0.570 E(BOND)=3.820 E(ANGL)=21.034 | | E(IMPR)=3.024 E(VDW )=18.470 E(CDIH)=10.881 E(NOE )=57.036 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =113.988 grad(E)=0.531 E(BOND)=3.716 E(ANGL)=21.025 | | E(IMPR)=3.037 E(VDW )=18.369 E(CDIH)=10.902 E(NOE )=56.940 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =113.821 grad(E)=0.331 E(BOND)=3.813 E(ANGL)=20.907 | | E(IMPR)=3.024 E(VDW )=18.448 E(CDIH)=10.866 E(NOE )=56.764 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =113.649 grad(E)=0.558 E(BOND)=3.852 E(ANGL)=20.923 | | E(IMPR)=3.072 E(VDW )=18.127 E(CDIH)=10.936 E(NOE )=56.740 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0001 ----------------------- | Etotal =113.478 grad(E)=0.401 E(BOND)=3.939 E(ANGL)=20.942 | | E(IMPR)=3.109 E(VDW )=17.984 E(CDIH)=10.996 E(NOE )=56.510 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =113.375 grad(E)=0.297 E(BOND)=3.907 E(ANGL)=21.041 | | E(IMPR)=2.998 E(VDW )=17.989 E(CDIH)=11.040 E(NOE )=56.399 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =113.301 grad(E)=0.308 E(BOND)=3.819 E(ANGL)=21.028 | | E(IMPR)=3.017 E(VDW )=17.944 E(CDIH)=11.118 E(NOE )=56.376 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =113.221 grad(E)=0.272 E(BOND)=3.843 E(ANGL)=20.885 | | E(IMPR)=3.026 E(VDW )=17.961 E(CDIH)=11.152 E(NOE )=56.354 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0001 ----------------------- | Etotal =113.165 grad(E)=0.257 E(BOND)=3.889 E(ANGL)=20.902 | | E(IMPR)=3.020 E(VDW )=17.982 E(CDIH)=11.166 E(NOE )=56.205 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =113.100 grad(E)=0.370 E(BOND)=3.837 E(ANGL)=20.792 | | E(IMPR)=3.041 E(VDW )=18.084 E(CDIH)=11.397 E(NOE )=55.950 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =113.039 grad(E)=0.259 E(BOND)=3.849 E(ANGL)=20.803 | | E(IMPR)=3.006 E(VDW )=18.118 E(CDIH)=11.493 E(NOE )=55.771 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =112.979 grad(E)=0.218 E(BOND)=3.813 E(ANGL)=20.847 | | E(IMPR)=3.000 E(VDW )=17.928 E(CDIH)=11.495 E(NOE )=55.896 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =112.925 grad(E)=0.258 E(BOND)=3.824 E(ANGL)=20.944 | | E(IMPR)=2.984 E(VDW )=17.782 E(CDIH)=11.455 E(NOE )=55.935 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0002 ----------------------- | Etotal =112.877 grad(E)=0.220 E(BOND)=3.824 E(ANGL)=21.036 | | E(IMPR)=3.002 E(VDW )=17.756 E(CDIH)=11.442 E(NOE )=55.816 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= -0.0000 ----------------------- | Etotal =112.830 grad(E)=0.240 E(BOND)=3.797 E(ANGL)=20.929 | | E(IMPR)=2.968 E(VDW )=17.732 E(CDIH)=11.518 E(NOE )=55.885 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0001 ----------------------- | Etotal =112.771 grad(E)=0.301 E(BOND)=3.798 E(ANGL)=20.817 | | E(IMPR)=3.011 E(VDW )=17.758 E(CDIH)=11.590 E(NOE )=55.797 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= -0.0000 ----------------------- | Etotal =112.700 grad(E)=0.287 E(BOND)=3.822 E(ANGL)=20.873 | | E(IMPR)=3.025 E(VDW )=17.544 E(CDIH)=11.566 E(NOE )=55.870 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =112.625 grad(E)=0.367 E(BOND)=3.830 E(ANGL)=20.929 | | E(IMPR)=2.978 E(VDW )=17.437 E(CDIH)=11.497 E(NOE )=55.954 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =112.574 grad(E)=0.225 E(BOND)=3.831 E(ANGL)=20.902 | | E(IMPR)=2.980 E(VDW )=17.420 E(CDIH)=11.578 E(NOE )=55.863 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =112.538 grad(E)=0.260 E(BOND)=3.804 E(ANGL)=20.843 | | E(IMPR)=2.984 E(VDW )=17.513 E(CDIH)=11.553 E(NOE )=55.840 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0000 ----------------------- | Etotal =112.482 grad(E)=0.344 E(BOND)=3.808 E(ANGL)=20.909 | | E(IMPR)=2.995 E(VDW )=17.463 E(CDIH)=11.451 E(NOE )=55.856 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =112.425 grad(E)=0.253 E(BOND)=3.799 E(ANGL)=20.870 | | E(IMPR)=3.026 E(VDW )=17.413 E(CDIH)=11.475 E(NOE )=55.842 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= 0.0000 ----------------------- | Etotal =112.365 grad(E)=0.256 E(BOND)=3.815 E(ANGL)=20.822 | | E(IMPR)=2.996 E(VDW )=17.305 E(CDIH)=11.502 E(NOE )=55.924 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0001 ----------------------- | Etotal =112.293 grad(E)=0.301 E(BOND)=3.761 E(ANGL)=20.649 | | E(IMPR)=2.988 E(VDW )=17.312 E(CDIH)=11.428 E(NOE )=56.155 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= 0.0000 ----------------------- | Etotal =112.224 grad(E)=0.222 E(BOND)=3.845 E(ANGL)=20.730 | | E(IMPR)=2.980 E(VDW )=17.186 E(CDIH)=11.433 E(NOE )=56.050 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0001 ----------------------- | Etotal =112.176 grad(E)=0.248 E(BOND)=3.822 E(ANGL)=20.717 | | E(IMPR)=3.011 E(VDW )=17.196 E(CDIH)=11.443 E(NOE )=55.987 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =112.138 grad(E)=0.195 E(BOND)=3.754 E(ANGL)=20.732 | | E(IMPR)=2.977 E(VDW )=17.122 E(CDIH)=11.424 E(NOE )=56.128 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =112.097 grad(E)=0.260 E(BOND)=3.747 E(ANGL)=20.671 | | E(IMPR)=2.988 E(VDW )=17.118 E(CDIH)=11.513 E(NOE )=56.060 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.079 E(NOE)= 41.468 NOEPRI: RMS diff. = 0.083, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.083, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.828977E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -53.415 Energy= 0.013 C= 1.000 Equil= -70.065 Delta= -6.650 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.387 Energy= 0.033 C= 1.000 Equil= -31.762 Delta= -10.375 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.806 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.80607 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.371133E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.523 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.523088 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.370 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.370410 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_99.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_99.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 100.0000 (real) X-PLOR> X-PLOR> coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =895.681 grad(E)=7.863 E(BOND)=18.008 E(ANGL)=44.145 | | E(IMPR)=5.492 E(VDW )=9.806 E(CDIH)=254.514 E(NOE )=563.715 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =828.270 grad(E)=7.729 E(BOND)=16.633 E(ANGL)=67.189 | | E(IMPR)=9.364 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) EVALUATE: symbol $NSTEP1 set to 13333.0 (real) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) EVALUATE: symbol $NSTEP2 set to 6666.00 (real) X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t DYNAmics> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: velocities assigned at 1000.0000 K, SEED= 920222019. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.13947 -0.08409 -0.14448 ang. mom. [amu A/ps] : 4948.39581 120993.70263 57263.44497 kin. ener. [Kcal/mol] : 1.52366 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1540.254 E(kin)=760.726 temperature=948.735 | | Etotal =779.528 grad(E)=8.873 E(BOND)=16.633 E(ANGL)=26.876 | | E(IMPR)=0.936 E(VDW )=10.472 E(CDIH)=214.704 E(NOE )=509.908 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=2012.424 E(kin)=814.567 temperature=1015.883 | | Etotal =1197.857 grad(E)=60.686 E(BOND)=250.542 E(ANGL)=366.775 | | E(IMPR)=112.794 E(VDW )=11.871 E(CDIH)=152.607 E(NOE )=303.269 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1881.027 E(kin)=850.954 temperature=1061.263 | | Etotal =1030.073 grad(E)=58.157 E(BOND)=222.539 E(ANGL)=347.886 | | E(IMPR)=84.788 E(VDW )=13.425 E(CDIH)=120.821 E(NOE )=240.614 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1835.501 E(kin)=815.838 temperature=1017.468 | | Etotal =1019.663 grad(E)=56.388 E(BOND)=210.063 E(ANGL)=444.289 | | E(IMPR)=76.719 E(VDW )=15.702 E(CDIH)=107.852 E(NOE )=165.039 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1721.401 E(kin)=774.494 temperature=965.906 | | Etotal =946.907 grad(E)=56.459 E(BOND)=189.067 E(ANGL)=390.388 | | E(IMPR)=79.465 E(VDW )=18.118 E(CDIH)=102.018 E(NOE )=167.851 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1730.910 E(kin)=781.050 temperature=974.082 | | Etotal =949.860 grad(E)=56.477 E(BOND)=208.758 E(ANGL)=390.826 | | E(IMPR)=87.640 E(VDW )=18.075 E(CDIH)=96.824 E(NOE )=147.737 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1706.004 E(kin)=833.019 temperature=1038.895 | | Etotal =872.985 grad(E)=53.989 E(BOND)=208.712 E(ANGL)=296.145 | | E(IMPR)=72.020 E(VDW )=18.858 E(CDIH)=99.493 E(NOE )=177.757 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1682.179 E(kin)=785.310 temperature=979.395 | | Etotal =896.869 grad(E)=55.714 E(BOND)=198.375 E(ANGL)=363.557 | | E(IMPR)=64.995 E(VDW )=23.863 E(CDIH)=84.704 E(NOE )=161.375 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1735.740 E(kin)=777.699 temperature=969.903 | | Etotal =958.041 grad(E)=55.912 E(BOND)=203.836 E(ANGL)=350.110 | | E(IMPR)=87.865 E(VDW )=28.063 E(CDIH)=87.502 E(NOE )=200.665 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1796.036 E(kin)=841.143 temperature=1049.027 | | Etotal =954.893 grad(E)=58.346 E(BOND)=218.474 E(ANGL)=325.791 | | E(IMPR)=74.502 E(VDW )=27.361 E(CDIH)=114.497 E(NOE )=194.268 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1846.215 E(kin)=778.201 temperature=970.529 | | Etotal =1068.015 grad(E)=58.377 E(BOND)=219.148 E(ANGL)=439.210 | | E(IMPR)=106.097 E(VDW )=25.722 E(CDIH)=83.786 E(NOE )=194.052 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1807.449 E(kin)=794.512 temperature=990.872 | | Etotal =1012.937 grad(E)=55.983 E(BOND)=213.043 E(ANGL)=405.260 | | E(IMPR)=72.967 E(VDW )=26.075 E(CDIH)=81.352 E(NOE )=214.240 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1811.597 E(kin)=768.062 temperature=957.885 | | Etotal =1043.535 grad(E)=56.322 E(BOND)=234.827 E(ANGL)=389.901 | | E(IMPR)=106.008 E(VDW )=25.376 E(CDIH)=84.894 E(NOE )=202.529 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1806.801 E(kin)=805.065 temperature=1004.032 | | Etotal =1001.737 grad(E)=57.954 E(BOND)=210.522 E(ANGL)=396.476 | | E(IMPR)=94.621 E(VDW )=25.692 E(CDIH)=108.691 E(NOE )=165.735 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1755.470 E(kin)=842.471 temperature=1050.684 | | Etotal =912.999 grad(E)=53.730 E(BOND)=180.004 E(ANGL)=367.187 | | E(IMPR)=84.192 E(VDW )=24.798 E(CDIH)=107.026 E(NOE )=149.792 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1769.866 E(kin)=807.348 temperature=1006.880 | | Etotal =962.518 grad(E)=56.807 E(BOND)=201.898 E(ANGL)=391.935 | | E(IMPR)=102.622 E(VDW )=23.625 E(CDIH)=109.102 E(NOE )=133.336 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1738.735 E(kin)=817.652 temperature=1019.730 | | Etotal =921.083 grad(E)=54.588 E(BOND)=207.137 E(ANGL)=368.524 | | E(IMPR)=79.433 E(VDW )=21.093 E(CDIH)=103.034 E(NOE )=141.863 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1730.877 E(kin)=812.701 temperature=1013.556 | | Etotal =918.176 grad(E)=54.666 E(BOND)=198.036 E(ANGL)=401.713 | | E(IMPR)=65.682 E(VDW )=20.244 E(CDIH)=84.639 E(NOE )=147.862 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1753.903 E(kin)=813.068 temperature=1014.013 | | Etotal =940.835 grad(E)=55.483 E(BOND)=178.018 E(ANGL)=390.152 | | E(IMPR)=108.673 E(VDW )=21.674 E(CDIH)=85.161 E(NOE )=157.158 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1773.433 E(kin)=833.600 temperature=1039.619 | | Etotal =939.833 grad(E)=55.344 E(BOND)=201.527 E(ANGL)=374.942 | | E(IMPR)=78.757 E(VDW )=23.523 E(CDIH)=96.492 E(NOE )=164.592 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1754.109 E(kin)=786.298 temperature=980.627 | | Etotal =967.812 grad(E)=57.192 E(BOND)=214.147 E(ANGL)=414.134 | | E(IMPR)=103.740 E(VDW )=21.512 E(CDIH)=90.768 E(NOE )=123.511 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1735.463 E(kin)=780.572 temperature=973.487 | | Etotal =954.890 grad(E)=56.332 E(BOND)=210.044 E(ANGL)=390.878 | | E(IMPR)=105.115 E(VDW )=20.170 E(CDIH)=79.405 E(NOE )=149.279 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1714.854 E(kin)=795.668 temperature=992.313 | | Etotal =919.186 grad(E)=57.102 E(BOND)=204.260 E(ANGL)=341.816 | | E(IMPR)=87.531 E(VDW )=17.480 E(CDIH)=94.322 E(NOE )=173.777 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1737.587 E(kin)=786.017 temperature=980.276 | | Etotal =951.571 grad(E)=55.414 E(BOND)=212.355 E(ANGL)=401.309 | | E(IMPR)=86.077 E(VDW )=19.261 E(CDIH)=87.236 E(NOE )=145.332 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1729.844 E(kin)=784.855 temperature=978.827 | | Etotal =944.989 grad(E)=57.769 E(BOND)=218.205 E(ANGL)=388.353 | | E(IMPR)=114.331 E(VDW )=21.621 E(CDIH)=88.704 E(NOE )=113.776 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1756.779 E(kin)=812.479 temperature=1013.278 | | Etotal =944.301 grad(E)=58.386 E(BOND)=226.625 E(ANGL)=386.065 | | E(IMPR)=90.012 E(VDW )=23.928 E(CDIH)=84.583 E(NOE )=133.087 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1703.277 E(kin)=840.942 temperature=1048.776 | | Etotal =862.335 grad(E)=53.606 E(BOND)=185.386 E(ANGL)=370.221 | | E(IMPR)=99.413 E(VDW )=21.348 E(CDIH)=97.010 E(NOE )=88.958 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1710.701 E(kin)=812.316 temperature=1013.076 | | Etotal =898.385 grad(E)=54.809 E(BOND)=197.854 E(ANGL)=418.393 | | E(IMPR)=95.055 E(VDW )=19.958 E(CDIH)=110.462 E(NOE )=56.662 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1672.132 E(kin)=828.242 temperature=1032.938 | | Etotal =843.889 grad(E)=52.329 E(BOND)=190.037 E(ANGL)=352.906 | | E(IMPR)=114.508 E(VDW )=20.357 E(CDIH)=99.953 E(NOE )=66.129 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1660.882 E(kin)=786.449 temperature=980.815 | | Etotal =874.433 grad(E)=54.918 E(BOND)=209.284 E(ANGL)=355.291 | | E(IMPR)=86.998 E(VDW )=20.837 E(CDIH)=119.017 E(NOE )=83.005 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1681.786 E(kin)=780.496 temperature=973.391 | | Etotal =901.291 grad(E)=54.964 E(BOND)=217.780 E(ANGL)=383.452 | | E(IMPR)=87.798 E(VDW )=23.181 E(CDIH)=110.183 E(NOE )=78.896 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1659.199 E(kin)=795.978 temperature=992.700 | | Etotal =863.221 grad(E)=54.735 E(BOND)=218.742 E(ANGL)=361.672 | | E(IMPR)=101.651 E(VDW )=23.930 E(CDIH)=98.309 E(NOE )=58.917 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1680.345 E(kin)=795.549 temperature=992.165 | | Etotal =884.796 grad(E)=56.489 E(BOND)=202.391 E(ANGL)=377.835 | | E(IMPR)=88.720 E(VDW )=23.472 E(CDIH)=105.720 E(NOE )=86.658 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1632.010 E(kin)=806.623 temperature=1005.976 | | Etotal =825.387 grad(E)=56.263 E(BOND)=213.101 E(ANGL)=346.436 | | E(IMPR)=87.762 E(VDW )=23.129 E(CDIH)=76.480 E(NOE )=78.478 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1653.761 E(kin)=817.744 temperature=1019.845 | | Etotal =836.017 grad(E)=53.297 E(BOND)=186.260 E(ANGL)=381.943 | | E(IMPR)=81.969 E(VDW )=24.602 E(CDIH)=77.184 E(NOE )=84.058 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1604.198 E(kin)=800.044 temperature=997.770 | | Etotal =804.154 grad(E)=54.524 E(BOND)=188.579 E(ANGL)=396.649 | | E(IMPR)=85.426 E(VDW )=25.011 E(CDIH)=77.684 E(NOE )=30.805 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1604.036 E(kin)=808.859 temperature=1008.764 | | Etotal =795.177 grad(E)=52.154 E(BOND)=171.818 E(ANGL)=386.998 | | E(IMPR)=87.353 E(VDW )=28.433 E(CDIH)=77.892 E(NOE )=42.683 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1649.850 E(kin)=783.107 temperature=976.648 | | Etotal =866.743 grad(E)=55.795 E(BOND)=219.665 E(ANGL)=393.658 | | E(IMPR)=101.324 E(VDW )=32.529 E(CDIH)=94.145 E(NOE )=25.422 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1636.190 E(kin)=837.163 temperature=1044.063 | | Etotal =799.028 grad(E)=54.898 E(BOND)=213.898 E(ANGL)=364.233 | | E(IMPR)=69.154 E(VDW )=33.959 E(CDIH)=65.796 E(NOE )=51.988 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1636.184 E(kin)=782.892 temperature=976.380 | | Etotal =853.292 grad(E)=54.948 E(BOND)=234.121 E(ANGL)=379.672 | | E(IMPR)=83.527 E(VDW )=36.742 E(CDIH)=56.341 E(NOE )=62.888 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1624.832 E(kin)=786.616 temperature=981.024 | | Etotal =838.216 grad(E)=55.438 E(BOND)=198.234 E(ANGL)=389.048 | | E(IMPR)=98.355 E(VDW )=38.930 E(CDIH)=52.949 E(NOE )=60.700 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1606.802 E(kin)=814.208 temperature=1015.435 | | Etotal =792.594 grad(E)=54.499 E(BOND)=212.882 E(ANGL)=337.649 | | E(IMPR)=89.283 E(VDW )=44.867 E(CDIH)=52.775 E(NOE )=55.137 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1624.383 E(kin)=804.415 temperature=1003.222 | | Etotal =819.969 grad(E)=54.487 E(BOND)=204.415 E(ANGL)=352.895 | | E(IMPR)=94.052 E(VDW )=46.379 E(CDIH)=52.053 E(NOE )=70.174 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1634.424 E(kin)=786.969 temperature=981.464 | | Etotal =847.455 grad(E)=56.783 E(BOND)=199.153 E(ANGL)=397.513 | | E(IMPR)=89.069 E(VDW )=47.694 E(CDIH)=42.314 E(NOE )=71.711 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1652.583 E(kin)=786.192 temperature=980.495 | | Etotal =866.391 grad(E)=59.698 E(BOND)=250.856 E(ANGL)=353.233 | | E(IMPR)=113.404 E(VDW )=46.858 E(CDIH)=34.322 E(NOE )=67.718 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1646.777 E(kin)=781.319 temperature=974.418 | | Etotal =865.458 grad(E)=59.652 E(BOND)=213.000 E(ANGL)=391.282 | | E(IMPR)=104.749 E(VDW )=53.903 E(CDIH)=35.047 E(NOE )=67.477 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1648.708 E(kin)=791.938 temperature=987.662 | | Etotal =856.769 grad(E)=58.054 E(BOND)=228.613 E(ANGL)=365.979 | | E(IMPR)=73.793 E(VDW )=55.784 E(CDIH)=54.377 E(NOE )=78.224 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1640.471 E(kin)=769.214 temperature=959.321 | | Etotal =871.257 grad(E)=60.686 E(BOND)=237.022 E(ANGL)=400.314 | | E(IMPR)=66.877 E(VDW )=56.844 E(CDIH)=47.816 E(NOE )=62.384 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1707.191 E(kin)=821.004 temperature=1023.910 | | Etotal =886.187 grad(E)=56.884 E(BOND)=217.480 E(ANGL)=402.281 | | E(IMPR)=89.220 E(VDW )=60.963 E(CDIH)=60.298 E(NOE )=55.946 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1670.744 E(kin)=774.077 temperature=965.387 | | Etotal =896.666 grad(E)=59.663 E(BOND)=221.776 E(ANGL)=388.648 | | E(IMPR)=92.900 E(VDW )=65.835 E(CDIH)=68.873 E(NOE )=58.636 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1725.968 E(kin)=809.007 temperature=1008.948 | | Etotal =916.962 grad(E)=60.226 E(BOND)=249.275 E(ANGL)=396.790 | | E(IMPR)=93.533 E(VDW )=63.585 E(CDIH)=67.320 E(NOE )=46.458 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1679.778 E(kin)=846.625 temperature=1055.864 | | Etotal =833.153 grad(E)=57.998 E(BOND)=217.456 E(ANGL)=379.063 | | E(IMPR)=65.283 E(VDW )=55.167 E(CDIH)=64.821 E(NOE )=51.363 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1673.006 E(kin)=773.672 temperature=964.882 | | Etotal =899.334 grad(E)=58.996 E(BOND)=236.849 E(ANGL)=375.177 | | E(IMPR)=100.639 E(VDW )=52.650 E(CDIH)=65.724 E(NOE )=68.296 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1679.059 E(kin)=801.222 temperature=999.239 | | Etotal =877.837 grad(E)=58.315 E(BOND)=212.104 E(ANGL)=423.204 | | E(IMPR)=69.443 E(VDW )=50.294 E(CDIH)=75.069 E(NOE )=47.723 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1658.267 E(kin)=814.278 temperature=1015.523 | | Etotal =843.989 grad(E)=57.586 E(BOND)=207.470 E(ANGL)=371.087 | | E(IMPR)=94.739 E(VDW )=50.412 E(CDIH)=69.808 E(NOE )=50.473 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1642.174 E(kin)=794.670 temperature=991.069 | | Etotal =847.503 grad(E)=60.492 E(BOND)=222.910 E(ANGL)=389.570 | | E(IMPR)=66.059 E(VDW )=46.697 E(CDIH)=72.572 E(NOE )=49.696 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1635.283 E(kin)=798.558 temperature=995.917 | | Etotal =836.725 grad(E)=59.629 E(BOND)=241.008 E(ANGL)=359.536 | | E(IMPR)=78.918 E(VDW )=45.926 E(CDIH)=79.045 E(NOE )=32.293 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1612.525 E(kin)=802.098 temperature=1000.332 | | Etotal =810.428 grad(E)=58.106 E(BOND)=224.111 E(ANGL)=352.478 | | E(IMPR)=91.219 E(VDW )=51.350 E(CDIH)=74.302 E(NOE )=16.968 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1616.580 E(kin)=808.697 temperature=1008.563 | | Etotal =807.883 grad(E)=57.875 E(BOND)=215.282 E(ANGL)=366.592 | | E(IMPR)=72.283 E(VDW )=54.991 E(CDIH)=72.087 E(NOE )=26.648 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1623.595 E(kin)=790.360 temperature=985.694 | | Etotal =833.235 grad(E)=59.006 E(BOND)=232.031 E(ANGL)=362.926 | | E(IMPR)=84.306 E(VDW )=56.092 E(CDIH)=66.572 E(NOE )=31.309 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1632.540 E(kin)=811.892 temperature=1012.547 | | Etotal =820.648 grad(E)=58.871 E(BOND)=234.718 E(ANGL)=363.448 | | E(IMPR)=81.468 E(VDW )=54.296 E(CDIH)=50.130 E(NOE )=36.588 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1645.151 E(kin)=829.442 temperature=1034.434 | | Etotal =815.709 grad(E)=58.043 E(BOND)=205.905 E(ANGL)=366.473 | | E(IMPR)=109.695 E(VDW )=55.376 E(CDIH)=49.834 E(NOE )=28.426 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1626.160 E(kin)=793.185 temperature=989.217 | | Etotal =832.975 grad(E)=60.159 E(BOND)=222.654 E(ANGL)=397.830 | | E(IMPR)=86.915 E(VDW )=52.334 E(CDIH)=46.242 E(NOE )=27.000 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1637.503 E(kin)=834.344 temperature=1040.548 | | Etotal =803.159 grad(E)=56.723 E(BOND)=212.813 E(ANGL)=367.360 | | E(IMPR)=99.045 E(VDW )=49.298 E(CDIH)=49.208 E(NOE )=25.435 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1578.137 E(kin)=802.306 temperature=1000.592 | | Etotal =775.831 grad(E)=56.377 E(BOND)=202.329 E(ANGL)=371.118 | | E(IMPR)=87.023 E(VDW )=49.557 E(CDIH)=43.220 E(NOE )=22.584 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1545.027 E(kin)=833.617 temperature=1039.640 | | Etotal =711.411 grad(E)=54.072 E(BOND)=202.228 E(ANGL)=337.297 | | E(IMPR)=57.271 E(VDW )=44.930 E(CDIH)=49.754 E(NOE )=19.931 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1580.428 E(kin)=807.066 temperature=1006.528 | | Etotal =773.362 grad(E)=60.632 E(BOND)=222.172 E(ANGL)=345.293 | | E(IMPR)=60.907 E(VDW )=43.414 E(CDIH)=62.545 E(NOE )=39.031 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1567.086 E(kin)=817.799 temperature=1019.913 | | Etotal =749.287 grad(E)=56.414 E(BOND)=205.087 E(ANGL)=334.692 | | E(IMPR)=85.882 E(VDW )=43.007 E(CDIH)=50.468 E(NOE )=30.151 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1554.062 E(kin)=776.854 temperature=968.850 | | Etotal =777.208 grad(E)=59.919 E(BOND)=237.475 E(ANGL)=352.851 | | E(IMPR)=77.779 E(VDW )=41.833 E(CDIH)=43.813 E(NOE )=23.456 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1560.404 E(kin)=797.832 temperature=995.012 | | Etotal =762.572 grad(E)=57.486 E(BOND)=207.081 E(ANGL)=370.290 | | E(IMPR)=87.979 E(VDW )=43.557 E(CDIH)=33.819 E(NOE )=19.846 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1546.662 E(kin)=818.788 temperature=1021.147 | | Etotal =727.874 grad(E)=56.277 E(BOND)=208.786 E(ANGL)=338.411 | | E(IMPR)=78.857 E(VDW )=45.210 E(CDIH)=29.901 E(NOE )=26.709 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1551.148 E(kin)=792.179 temperature=987.962 | | Etotal =758.969 grad(E)=61.544 E(BOND)=239.078 E(ANGL)=352.534 | | E(IMPR)=69.501 E(VDW )=43.626 E(CDIH)=23.351 E(NOE )=30.880 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1539.446 E(kin)=803.477 temperature=1002.052 | | Etotal =735.969 grad(E)=55.615 E(BOND)=190.829 E(ANGL)=368.966 | | E(IMPR)=77.696 E(VDW )=45.001 E(CDIH)=23.647 E(NOE )=29.829 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1524.010 E(kin)=825.805 temperature=1029.898 | | Etotal =698.205 grad(E)=56.217 E(BOND)=201.974 E(ANGL)=303.533 | | E(IMPR)=97.158 E(VDW )=46.910 E(CDIH)=29.919 E(NOE )=18.711 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1543.966 E(kin)=804.894 temperature=1003.819 | | Etotal =739.072 grad(E)=55.962 E(BOND)=202.685 E(ANGL)=337.126 | | E(IMPR)=92.615 E(VDW )=46.789 E(CDIH)=42.810 E(NOE )=17.047 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1569.362 E(kin)=789.401 temperature=984.498 | | Etotal =779.961 grad(E)=58.428 E(BOND)=235.161 E(ANGL)=345.971 | | E(IMPR)=79.396 E(VDW )=49.307 E(CDIH)=53.329 E(NOE )=16.796 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1594.804 E(kin)=801.750 temperature=999.899 | | Etotal =793.053 grad(E)=59.999 E(BOND)=231.916 E(ANGL)=358.860 | | E(IMPR)=77.746 E(VDW )=49.065 E(CDIH)=47.166 E(NOE )=28.301 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1556.973 E(kin)=808.979 temperature=1008.914 | | Etotal =747.994 grad(E)=58.272 E(BOND)=222.486 E(ANGL)=312.203 | | E(IMPR)=101.132 E(VDW )=46.948 E(CDIH)=38.508 E(NOE )=26.717 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1577.820 E(kin)=785.862 temperature=980.084 | | Etotal =791.958 grad(E)=59.864 E(BOND)=238.225 E(ANGL)=355.754 | | E(IMPR)=79.109 E(VDW )=43.641 E(CDIH)=44.579 E(NOE )=30.651 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1595.604 E(kin)=805.026 temperature=1003.984 | | Etotal =790.578 grad(E)=58.952 E(BOND)=230.844 E(ANGL)=362.418 | | E(IMPR)=70.143 E(VDW )=40.524 E(CDIH)=50.023 E(NOE )=36.627 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1580.796 E(kin)=836.806 temperature=1043.618 | | Etotal =743.990 grad(E)=58.753 E(BOND)=230.104 E(ANGL)=326.540 | | E(IMPR)=75.386 E(VDW )=37.736 E(CDIH)=52.703 E(NOE )=21.520 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1556.395 E(kin)=832.970 temperature=1038.834 | | Etotal =723.425 grad(E)=58.552 E(BOND)=215.238 E(ANGL)=331.833 | | E(IMPR)=70.339 E(VDW )=35.137 E(CDIH)=50.684 E(NOE )=20.196 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1531.245 E(kin)=799.163 temperature=996.672 | | Etotal =732.082 grad(E)=56.984 E(BOND)=213.051 E(ANGL)=334.313 | | E(IMPR)=74.909 E(VDW )=31.816 E(CDIH)=56.859 E(NOE )=21.134 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1570.377 E(kin)=796.435 temperature=993.269 | | Etotal =773.942 grad(E)=58.769 E(BOND)=257.326 E(ANGL)=333.021 | | E(IMPR)=73.756 E(VDW )=29.867 E(CDIH)=49.211 E(NOE )=30.761 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1541.313 E(kin)=817.554 temperature=1019.608 | | Etotal =723.758 grad(E)=59.377 E(BOND)=207.839 E(ANGL)=330.253 | | E(IMPR)=84.708 E(VDW )=28.443 E(CDIH)=44.257 E(NOE )=28.259 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1545.889 E(kin)=814.250 temperature=1015.488 | | Etotal =731.638 grad(E)=58.119 E(BOND)=222.639 E(ANGL)=333.225 | | E(IMPR)=79.058 E(VDW )=28.962 E(CDIH)=52.513 E(NOE )=15.241 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1550.707 E(kin)=794.724 temperature=991.136 | | Etotal =755.983 grad(E)=59.171 E(BOND)=212.087 E(ANGL)=349.175 | | E(IMPR)=73.397 E(VDW )=28.506 E(CDIH)=64.055 E(NOE )=28.763 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1589.969 E(kin)=842.127 temperature=1050.254 | | Etotal =747.843 grad(E)=58.722 E(BOND)=209.882 E(ANGL)=357.307 | | E(IMPR)=68.910 E(VDW )=25.624 E(CDIH)=63.410 E(NOE )=22.710 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1562.914 E(kin)=789.530 temperature=984.659 | | Etotal =773.383 grad(E)=61.202 E(BOND)=247.207 E(ANGL)=351.435 | | E(IMPR)=75.128 E(VDW )=23.187 E(CDIH)=60.153 E(NOE )=16.273 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1552.182 E(kin)=788.136 temperature=982.920 | | Etotal =764.046 grad(E)=61.321 E(BOND)=240.311 E(ANGL)=336.268 | | E(IMPR)=78.970 E(VDW )=20.856 E(CDIH)=56.604 E(NOE )=31.037 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1577.617 E(kin)=789.717 temperature=984.891 | | Etotal =787.900 grad(E)=61.061 E(BOND)=240.672 E(ANGL)=371.474 | | E(IMPR)=80.631 E(VDW )=19.230 E(CDIH)=50.976 E(NOE )=24.917 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1523.891 E(kin)=791.829 temperature=987.525 | | Etotal =732.062 grad(E)=59.460 E(BOND)=222.789 E(ANGL)=335.652 | | E(IMPR)=86.631 E(VDW )=18.052 E(CDIH)=37.548 E(NOE )=31.391 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1565.766 E(kin)=786.938 temperature=981.425 | | Etotal =778.828 grad(E)=61.166 E(BOND)=244.344 E(ANGL)=362.340 | | E(IMPR)=78.641 E(VDW )=17.002 E(CDIH)=35.192 E(NOE )=41.309 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1584.289 E(kin)=796.440 temperature=993.276 | | Etotal =787.849 grad(E)=61.385 E(BOND)=243.615 E(ANGL)=382.002 | | E(IMPR)=84.968 E(VDW )=17.373 E(CDIH)=29.931 E(NOE )=29.960 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1558.346 E(kin)=817.867 temperature=1019.999 | | Etotal =740.479 grad(E)=59.138 E(BOND)=226.104 E(ANGL)=348.149 | | E(IMPR)=87.877 E(VDW )=17.171 E(CDIH)=34.565 E(NOE )=26.612 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1595.920 E(kin)=797.216 temperature=994.244 | | Etotal =798.704 grad(E)=58.991 E(BOND)=214.115 E(ANGL)=384.009 | | E(IMPR)=94.753 E(VDW )=17.126 E(CDIH)=52.745 E(NOE )=35.955 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1618.830 E(kin)=795.362 temperature=991.932 | | Etotal =823.467 grad(E)=62.113 E(BOND)=242.787 E(ANGL)=390.680 | | E(IMPR)=95.981 E(VDW )=18.332 E(CDIH)=54.925 E(NOE )=20.764 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1580.346 E(kin)=829.008 temperature=1033.893 | | Etotal =751.338 grad(E)=60.151 E(BOND)=249.045 E(ANGL)=333.339 | | E(IMPR)=85.835 E(VDW )=18.534 E(CDIH)=43.377 E(NOE )=21.208 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1617.792 E(kin)=783.130 temperature=976.676 | | Etotal =834.662 grad(E)=62.883 E(BOND)=251.844 E(ANGL)=401.998 | | E(IMPR)=68.262 E(VDW )=17.740 E(CDIH)=57.527 E(NOE )=37.291 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1606.593 E(kin)=805.777 temperature=1004.921 | | Etotal =800.816 grad(E)=62.364 E(BOND)=241.059 E(ANGL)=374.747 | | E(IMPR)=87.605 E(VDW )=18.507 E(CDIH)=60.348 E(NOE )=18.550 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1589.091 E(kin)=811.362 temperature=1011.886 | | Etotal =777.729 grad(E)=61.033 E(BOND)=230.065 E(ANGL)=359.422 | | E(IMPR)=87.010 E(VDW )=17.963 E(CDIH)=50.553 E(NOE )=32.716 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1609.674 E(kin)=778.981 temperature=971.503 | | Etotal =830.693 grad(E)=63.368 E(BOND)=255.007 E(ANGL)=376.418 | | E(IMPR)=106.010 E(VDW )=19.012 E(CDIH)=57.872 E(NOE )=16.373 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1627.520 E(kin)=783.651 temperature=977.327 | | Etotal =843.868 grad(E)=62.802 E(BOND)=233.880 E(ANGL)=378.406 | | E(IMPR)=121.234 E(VDW )=18.350 E(CDIH)=70.660 E(NOE )=21.339 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1649.520 E(kin)=800.110 temperature=997.853 | | Etotal =849.410 grad(E)=64.959 E(BOND)=229.103 E(ANGL)=392.822 | | E(IMPR)=109.345 E(VDW )=20.538 E(CDIH)=78.219 E(NOE )=19.382 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1604.445 E(kin)=804.560 temperature=1003.402 | | Etotal =799.885 grad(E)=64.448 E(BOND)=247.435 E(ANGL)=358.043 | | E(IMPR)=85.985 E(VDW )=19.477 E(CDIH)=67.155 E(NOE )=21.791 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1601.535 E(kin)=757.813 temperature=945.103 | | Etotal =843.722 grad(E)=65.420 E(BOND)=256.157 E(ANGL)=372.464 | | E(IMPR)=103.852 E(VDW )=19.115 E(CDIH)=70.755 E(NOE )=21.379 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1615.982 E(kin)=768.431 temperature=958.345 | | Etotal =847.551 grad(E)=66.448 E(BOND)=256.788 E(ANGL)=374.267 | | E(IMPR)=103.683 E(VDW )=18.823 E(CDIH)=65.694 E(NOE )=28.296 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1617.610 E(kin)=800.003 temperature=997.720 | | Etotal =817.607 grad(E)=62.923 E(BOND)=246.683 E(ANGL)=344.723 | | E(IMPR)=114.945 E(VDW )=17.372 E(CDIH)=59.270 E(NOE )=34.614 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1664.862 E(kin)=795.008 temperature=991.491 | | Etotal =869.854 grad(E)=66.074 E(BOND)=244.346 E(ANGL)=416.849 | | E(IMPR)=93.424 E(VDW )=15.716 E(CDIH)=62.424 E(NOE )=37.095 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1616.451 E(kin)=810.263 temperature=1010.515 | | Etotal =806.189 grad(E)=63.683 E(BOND)=222.021 E(ANGL)=369.692 | | E(IMPR)=84.617 E(VDW )=15.566 E(CDIH)=70.348 E(NOE )=43.946 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1626.816 E(kin)=820.647 temperature=1023.466 | | Etotal =806.169 grad(E)=68.293 E(BOND)=224.355 E(ANGL)=392.542 | | E(IMPR)=77.901 E(VDW )=14.725 E(CDIH)=67.092 E(NOE )=29.553 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1596.609 E(kin)=812.957 temperature=1013.876 | | Etotal =783.652 grad(E)=61.981 E(BOND)=258.295 E(ANGL)=334.478 | | E(IMPR)=84.929 E(VDW )=14.756 E(CDIH)=54.068 E(NOE )=37.126 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1596.508 E(kin)=815.137 temperature=1016.594 | | Etotal =781.371 grad(E)=63.181 E(BOND)=237.767 E(ANGL)=351.215 | | E(IMPR)=103.975 E(VDW )=16.086 E(CDIH)=55.303 E(NOE )=17.025 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1606.057 E(kin)=820.505 temperature=1023.289 | | Etotal =785.552 grad(E)=64.856 E(BOND)=241.461 E(ANGL)=333.319 | | E(IMPR)=122.525 E(VDW )=17.053 E(CDIH)=56.498 E(NOE )=14.696 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1594.444 E(kin)=764.337 temperature=953.239 | | Etotal =830.107 grad(E)=64.723 E(BOND)=259.348 E(ANGL)=389.657 | | E(IMPR)=83.451 E(VDW )=16.460 E(CDIH)=64.193 E(NOE )=16.999 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1616.573 E(kin)=799.628 temperature=997.251 | | Etotal =816.946 grad(E)=62.855 E(BOND)=269.147 E(ANGL)=346.698 | | E(IMPR)=106.855 E(VDW )=17.196 E(CDIH)=51.837 E(NOE )=25.212 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1586.720 E(kin)=842.950 temperature=1051.280 | | Etotal =743.770 grad(E)=61.370 E(BOND)=236.931 E(ANGL)=342.615 | | E(IMPR)=77.625 E(VDW )=17.680 E(CDIH)=42.426 E(NOE )=26.493 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1611.962 E(kin)=774.230 temperature=965.577 | | Etotal =837.732 grad(E)=64.702 E(BOND)=265.878 E(ANGL)=401.157 | | E(IMPR)=74.261 E(VDW )=19.057 E(CDIH)=51.689 E(NOE )=25.690 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1609.015 E(kin)=794.252 temperature=990.548 | | Etotal =814.763 grad(E)=65.453 E(BOND)=249.670 E(ANGL)=371.175 | | E(IMPR)=88.567 E(VDW )=16.635 E(CDIH)=55.870 E(NOE )=32.845 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1611.989 E(kin)=784.194 temperature=978.004 | | Etotal =827.795 grad(E)=64.415 E(BOND)=260.675 E(ANGL)=347.747 | | E(IMPR)=118.376 E(VDW )=14.877 E(CDIH)=53.482 E(NOE )=32.638 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1608.883 E(kin)=798.738 temperature=996.142 | | Etotal =810.145 grad(E)=67.729 E(BOND)=280.577 E(ANGL)=328.061 | | E(IMPR)=110.911 E(VDW )=15.899 E(CDIH)=48.815 E(NOE )=25.883 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1595.342 E(kin)=822.458 temperature=1025.724 | | Etotal =772.883 grad(E)=65.117 E(BOND)=269.650 E(ANGL)=347.726 | | E(IMPR)=68.307 E(VDW )=15.793 E(CDIH)=48.280 E(NOE )=23.128 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1593.395 E(kin)=746.728 temperature=931.278 | | Etotal =846.667 grad(E)=67.101 E(BOND)=244.209 E(ANGL)=441.320 | | E(IMPR)=78.999 E(VDW )=18.333 E(CDIH)=40.778 E(NOE )=23.027 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1585.844 E(kin)=788.257 temperature=983.071 | | Etotal =797.587 grad(E)=66.162 E(BOND)=247.056 E(ANGL)=374.487 | | E(IMPR)=83.284 E(VDW )=19.024 E(CDIH)=39.834 E(NOE )=33.902 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1565.637 E(kin)=849.912 temperature=1059.963 | | Etotal =715.726 grad(E)=58.051 E(BOND)=216.541 E(ANGL)=312.516 | | E(IMPR)=94.089 E(VDW )=16.369 E(CDIH)=47.247 E(NOE )=28.964 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1608.850 E(kin)=784.895 temperature=978.878 | | Etotal =823.955 grad(E)=64.661 E(BOND)=260.836 E(ANGL)=401.132 | | E(IMPR)=79.554 E(VDW )=16.817 E(CDIH)=40.383 E(NOE )=25.232 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1568.901 E(kin)=831.671 temperature=1037.214 | | Etotal =737.231 grad(E)=61.672 E(BOND)=216.521 E(ANGL)=347.969 | | E(IMPR)=83.852 E(VDW )=19.503 E(CDIH)=51.599 E(NOE )=17.786 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1598.517 E(kin)=797.839 temperature=995.020 | | Etotal =800.678 grad(E)=63.731 E(BOND)=267.659 E(ANGL)=361.178 | | E(IMPR)=67.835 E(VDW )=22.927 E(CDIH)=64.832 E(NOE )=16.248 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1583.985 E(kin)=786.216 temperature=980.525 | | Etotal =797.769 grad(E)=65.022 E(BOND)=253.223 E(ANGL)=362.544 | | E(IMPR)=80.546 E(VDW )=22.721 E(CDIH)=62.295 E(NOE )=16.440 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1610.617 E(kin)=824.770 temperature=1028.607 | | Etotal =785.848 grad(E)=65.155 E(BOND)=254.442 E(ANGL)=349.863 | | E(IMPR)=72.312 E(VDW )=23.584 E(CDIH)=67.030 E(NOE )=18.617 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1574.352 E(kin)=821.143 temperature=1024.084 | | Etotal =753.209 grad(E)=63.290 E(BOND)=212.327 E(ANGL)=358.628 | | E(IMPR)=69.715 E(VDW )=23.377 E(CDIH)=50.790 E(NOE )=38.373 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1576.068 E(kin)=827.587 temperature=1032.121 | | Etotal =748.481 grad(E)=61.936 E(BOND)=223.592 E(ANGL)=330.523 | | E(IMPR)=95.151 E(VDW )=24.651 E(CDIH)=48.308 E(NOE )=26.256 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1602.211 E(kin)=772.406 temperature=963.302 | | Etotal =829.805 grad(E)=66.040 E(BOND)=270.957 E(ANGL)=345.311 | | E(IMPR)=108.087 E(VDW )=26.763 E(CDIH)=43.958 E(NOE )=34.730 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1589.720 E(kin)=793.977 temperature=990.204 | | Etotal =795.743 grad(E)=62.160 E(BOND)=245.863 E(ANGL)=356.765 | | E(IMPR)=95.867 E(VDW )=27.500 E(CDIH)=47.408 E(NOE )=22.340 | ------------------------------------------------------------------------------- --------------- step= 6700 at 33.50000 ps -------------------------------- | E(kin)+E(total)=1570.994 E(kin)=799.064 temperature=996.548 | | Etotal =771.931 grad(E)=62.151 E(BOND)=236.319 E(ANGL)=362.194 | | E(IMPR)=81.400 E(VDW )=26.799 E(CDIH)=47.013 E(NOE )=18.205 | ------------------------------------------------------------------------------- --------------- step= 6750 at 33.75000 ps -------------------------------- | E(kin)+E(total)=1574.596 E(kin)=755.691 temperature=942.456 | | Etotal =818.905 grad(E)=65.397 E(BOND)=250.702 E(ANGL)=375.007 | | E(IMPR)=98.330 E(VDW )=24.775 E(CDIH)=46.754 E(NOE )=23.337 | ------------------------------------------------------------------------------- --------------- step= 6800 at 34.00000 ps -------------------------------- | E(kin)+E(total)=1550.813 E(kin)=812.200 temperature=1012.931 | | Etotal =738.613 grad(E)=63.306 E(BOND)=214.543 E(ANGL)=363.643 | | E(IMPR)=77.955 E(VDW )=22.735 E(CDIH)=42.434 E(NOE )=17.304 | ------------------------------------------------------------------------------- --------------- step= 6850 at 34.25000 ps -------------------------------- | E(kin)+E(total)=1544.709 E(kin)=805.539 temperature=1004.624 | | Etotal =739.170 grad(E)=61.915 E(BOND)=248.376 E(ANGL)=339.020 | | E(IMPR)=79.840 E(VDW )=22.298 E(CDIH)=40.647 E(NOE )=8.990 | ------------------------------------------------------------------------------- --------------- step= 6900 at 34.50000 ps -------------------------------- | E(kin)+E(total)=1567.178 E(kin)=790.174 temperature=985.461 | | Etotal =777.004 grad(E)=60.190 E(BOND)=232.325 E(ANGL)=357.202 | | E(IMPR)=106.133 E(VDW )=20.972 E(CDIH)=44.941 E(NOE )=15.431 | ------------------------------------------------------------------------------- --------------- step= 6950 at 34.75000 ps -------------------------------- | E(kin)+E(total)=1581.317 E(kin)=832.922 temperature=1038.774 | | Etotal =748.395 grad(E)=59.356 E(BOND)=225.830 E(ANGL)=345.303 | | E(IMPR)=88.775 E(VDW )=22.324 E(CDIH)=40.601 E(NOE )=25.564 | ------------------------------------------------------------------------------- --------------- step= 7000 at 35.00000 ps -------------------------------- | E(kin)+E(total)=1573.814 E(kin)=785.948 temperature=980.191 | | Etotal =787.866 grad(E)=63.879 E(BOND)=254.470 E(ANGL)=356.313 | | E(IMPR)=83.432 E(VDW )=22.826 E(CDIH)=48.187 E(NOE )=22.638 | ------------------------------------------------------------------------------- --------------- step= 7050 at 35.25000 ps -------------------------------- | E(kin)+E(total)=1594.329 E(kin)=774.990 temperature=966.525 | | Etotal =819.339 grad(E)=61.515 E(BOND)=251.122 E(ANGL)=398.427 | | E(IMPR)=79.615 E(VDW )=26.336 E(CDIH)=45.756 E(NOE )=18.083 | ------------------------------------------------------------------------------- --------------- step= 7100 at 35.50000 ps -------------------------------- | E(kin)+E(total)=1589.204 E(kin)=804.743 temperature=1003.632 | | Etotal =784.461 grad(E)=59.842 E(BOND)=225.671 E(ANGL)=375.740 | | E(IMPR)=74.463 E(VDW )=31.092 E(CDIH)=48.611 E(NOE )=28.883 | ------------------------------------------------------------------------------- --------------- step= 7150 at 35.75000 ps -------------------------------- | E(kin)+E(total)=1584.623 E(kin)=791.047 temperature=986.550 | | Etotal =793.576 grad(E)=61.259 E(BOND)=231.505 E(ANGL)=376.018 | | E(IMPR)=92.359 E(VDW )=33.632 E(CDIH)=41.658 E(NOE )=18.404 | ------------------------------------------------------------------------------- --------------- step= 7200 at 36.00000 ps -------------------------------- | E(kin)+E(total)=1602.326 E(kin)=801.196 temperature=999.207 | | Etotal =801.130 grad(E)=63.505 E(BOND)=255.531 E(ANGL)=382.251 | | E(IMPR)=64.323 E(VDW )=32.633 E(CDIH)=46.390 E(NOE )=20.001 | ------------------------------------------------------------------------------- --------------- step= 7250 at 36.25000 ps -------------------------------- | E(kin)+E(total)=1580.272 E(kin)=824.948 temperature=1028.829 | | Etotal =755.324 grad(E)=61.424 E(BOND)=236.436 E(ANGL)=354.368 | | E(IMPR)=72.894 E(VDW )=30.073 E(CDIH)=47.458 E(NOE )=14.095 | ------------------------------------------------------------------------------- --------------- step= 7300 at 36.50000 ps -------------------------------- | E(kin)+E(total)=1575.025 E(kin)=790.621 temperature=986.019 | | Etotal =784.404 grad(E)=62.266 E(BOND)=216.404 E(ANGL)=400.606 | | E(IMPR)=78.618 E(VDW )=30.426 E(CDIH)=39.277 E(NOE )=19.073 | ------------------------------------------------------------------------------- --------------- step= 7350 at 36.75000 ps -------------------------------- | E(kin)+E(total)=1575.149 E(kin)=802.943 temperature=1001.386 | | Etotal =772.206 grad(E)=62.004 E(BOND)=230.235 E(ANGL)=385.671 | | E(IMPR)=71.195 E(VDW )=29.369 E(CDIH)=37.671 E(NOE )=18.065 | ------------------------------------------------------------------------------- --------------- step= 7400 at 37.00000 ps -------------------------------- | E(kin)+E(total)=1578.048 E(kin)=780.244 temperature=973.078 | | Etotal =797.803 grad(E)=62.868 E(BOND)=258.490 E(ANGL)=354.310 | | E(IMPR)=84.828 E(VDW )=27.962 E(CDIH)=42.724 E(NOE )=29.490 | ------------------------------------------------------------------------------- --------------- step= 7450 at 37.25000 ps -------------------------------- | E(kin)+E(total)=1579.996 E(kin)=812.718 temperature=1013.577 | | Etotal =767.277 grad(E)=62.038 E(BOND)=257.459 E(ANGL)=357.859 | | E(IMPR)=70.820 E(VDW )=23.842 E(CDIH)=42.686 E(NOE )=14.611 | ------------------------------------------------------------------------------- --------------- step= 7500 at 37.50000 ps -------------------------------- | E(kin)+E(total)=1581.368 E(kin)=808.728 temperature=1008.601 | | Etotal =772.640 grad(E)=64.484 E(BOND)=232.526 E(ANGL)=384.061 | | E(IMPR)=68.048 E(VDW )=21.828 E(CDIH)=44.898 E(NOE )=21.278 | ------------------------------------------------------------------------------- --------------- step= 7550 at 37.75000 ps -------------------------------- | E(kin)+E(total)=1550.709 E(kin)=799.954 temperature=997.658 | | Etotal =750.756 grad(E)=61.533 E(BOND)=217.898 E(ANGL)=352.168 | | E(IMPR)=77.523 E(VDW )=21.310 E(CDIH)=47.999 E(NOE )=33.858 | ------------------------------------------------------------------------------- --------------- step= 7600 at 38.00000 ps -------------------------------- | E(kin)+E(total)=1605.886 E(kin)=769.531 temperature=959.717 | | Etotal =836.355 grad(E)=65.148 E(BOND)=228.479 E(ANGL)=397.515 | | E(IMPR)=99.491 E(VDW )=22.171 E(CDIH)=60.990 E(NOE )=27.710 | ------------------------------------------------------------------------------- --------------- step= 7650 at 38.25000 ps -------------------------------- | E(kin)+E(total)=1635.563 E(kin)=797.592 temperature=994.713 | | Etotal =837.971 grad(E)=65.516 E(BOND)=253.018 E(ANGL)=398.945 | | E(IMPR)=79.612 E(VDW )=23.247 E(CDIH)=72.356 E(NOE )=10.794 | ------------------------------------------------------------------------------- --------------- step= 7700 at 38.50000 ps -------------------------------- | E(kin)+E(total)=1599.358 E(kin)=818.505 temperature=1020.794 | | Etotal =780.854 grad(E)=62.911 E(BOND)=223.471 E(ANGL)=395.606 | | E(IMPR)=81.814 E(VDW )=22.119 E(CDIH)=37.774 E(NOE )=20.070 | ------------------------------------------------------------------------------- --------------- step= 7750 at 38.75000 ps -------------------------------- | E(kin)+E(total)=1577.883 E(kin)=802.383 temperature=1000.688 | | Etotal =775.500 grad(E)=64.667 E(BOND)=262.801 E(ANGL)=353.344 | | E(IMPR)=98.563 E(VDW )=19.854 E(CDIH)=19.021 E(NOE )=21.916 | ------------------------------------------------------------------------------- --------------- step= 7800 at 39.00000 ps -------------------------------- | E(kin)+E(total)=1611.677 E(kin)=793.953 temperature=990.174 | | Etotal =817.724 grad(E)=65.526 E(BOND)=262.107 E(ANGL)=403.928 | | E(IMPR)=91.438 E(VDW )=20.605 E(CDIH)=28.981 E(NOE )=10.666 | ------------------------------------------------------------------------------- --------------- step= 7850 at 39.25000 ps -------------------------------- | E(kin)+E(total)=1586.413 E(kin)=816.740 temperature=1018.593 | | Etotal =769.673 grad(E)=63.464 E(BOND)=266.091 E(ANGL)=364.096 | | E(IMPR)=64.154 E(VDW )=20.145 E(CDIH)=34.132 E(NOE )=21.053 | ------------------------------------------------------------------------------- --------------- step= 7900 at 39.50000 ps -------------------------------- | E(kin)+E(total)=1593.086 E(kin)=812.888 temperature=1013.789 | | Etotal =780.198 grad(E)=65.959 E(BOND)=272.425 E(ANGL)=365.939 | | E(IMPR)=64.777 E(VDW )=21.090 E(CDIH)=41.135 E(NOE )=14.832 | ------------------------------------------------------------------------------- --------------- step= 7950 at 39.75000 ps -------------------------------- | E(kin)+E(total)=1598.881 E(kin)=794.804 temperature=991.236 | | Etotal =804.076 grad(E)=66.268 E(BOND)=270.388 E(ANGL)=368.633 | | E(IMPR)=78.383 E(VDW )=21.999 E(CDIH)=41.726 E(NOE )=22.947 | ------------------------------------------------------------------------------- --------------- step= 8000 at 40.00000 ps -------------------------------- | E(kin)+E(total)=1560.151 E(kin)=795.532 temperature=992.143 | | Etotal =764.620 grad(E)=63.074 E(BOND)=264.363 E(ANGL)=368.425 | | E(IMPR)=66.574 E(VDW )=20.688 E(CDIH)=33.274 E(NOE )=11.295 | ------------------------------------------------------------------------------- --------------- step= 8050 at 40.25000 ps -------------------------------- | E(kin)+E(total)=1550.523 E(kin)=817.802 temperature=1019.917 | | Etotal =732.721 grad(E)=66.985 E(BOND)=270.035 E(ANGL)=333.117 | | E(IMPR)=73.002 E(VDW )=17.222 E(CDIH)=28.085 E(NOE )=11.260 | ------------------------------------------------------------------------------- --------------- step= 8100 at 40.50000 ps -------------------------------- | E(kin)+E(total)=1559.979 E(kin)=776.029 temperature=967.820 | | Etotal =783.951 grad(E)=65.734 E(BOND)=259.113 E(ANGL)=376.286 | | E(IMPR)=85.677 E(VDW )=17.071 E(CDIH)=26.814 E(NOE )=18.989 | ------------------------------------------------------------------------------- --------------- step= 8150 at 40.75000 ps -------------------------------- | E(kin)+E(total)=1568.573 E(kin)=810.961 temperature=1011.385 | | Etotal =757.613 grad(E)=66.119 E(BOND)=284.892 E(ANGL)=331.740 | | E(IMPR)=81.608 E(VDW )=18.325 E(CDIH)=24.573 E(NOE )=16.474 | ------------------------------------------------------------------------------- --------------- step= 8200 at 41.00000 ps -------------------------------- | E(kin)+E(total)=1557.034 E(kin)=801.939 temperature=1000.134 | | Etotal =755.095 grad(E)=63.790 E(BOND)=256.686 E(ANGL)=351.578 | | E(IMPR)=81.124 E(VDW )=19.645 E(CDIH)=28.649 E(NOE )=17.414 | ------------------------------------------------------------------------------- --------------- step= 8250 at 41.25000 ps -------------------------------- | E(kin)+E(total)=1565.146 E(kin)=801.780 temperature=999.935 | | Etotal =763.367 grad(E)=65.546 E(BOND)=244.506 E(ANGL)=363.170 | | E(IMPR)=87.570 E(VDW )=22.505 E(CDIH)=31.719 E(NOE )=13.897 | ------------------------------------------------------------------------------- --------------- step= 8300 at 41.50000 ps -------------------------------- | E(kin)+E(total)=1575.208 E(kin)=775.559 temperature=967.235 | | Etotal =799.649 grad(E)=68.598 E(BOND)=259.589 E(ANGL)=389.164 | | E(IMPR)=71.972 E(VDW )=26.389 E(CDIH)=26.713 E(NOE )=25.822 | ------------------------------------------------------------------------------- --------------- step= 8350 at 41.75000 ps -------------------------------- | E(kin)+E(total)=1594.796 E(kin)=792.639 temperature=988.536 | | Etotal =802.157 grad(E)=65.934 E(BOND)=277.841 E(ANGL)=358.697 | | E(IMPR)=92.824 E(VDW )=30.022 E(CDIH)=23.386 E(NOE )=19.385 | ------------------------------------------------------------------------------- --------------- step= 8400 at 42.00000 ps -------------------------------- | E(kin)+E(total)=1617.214 E(kin)=805.563 temperature=1004.653 | | Etotal =811.652 grad(E)=66.772 E(BOND)=259.789 E(ANGL)=382.219 | | E(IMPR)=80.727 E(VDW )=33.193 E(CDIH)=32.927 E(NOE )=22.796 | ------------------------------------------------------------------------------- --------------- step= 8450 at 42.25000 ps -------------------------------- | E(kin)+E(total)=1580.857 E(kin)=793.527 temperature=989.643 | | Etotal =787.330 grad(E)=63.987 E(BOND)=248.466 E(ANGL)=373.237 | | E(IMPR)=62.606 E(VDW )=34.854 E(CDIH)=33.006 E(NOE )=35.161 | ------------------------------------------------------------------------------- --------------- step= 8500 at 42.50000 ps -------------------------------- | E(kin)+E(total)=1600.216 E(kin)=778.767 temperature=971.236 | | Etotal =821.448 grad(E)=66.130 E(BOND)=247.963 E(ANGL)=397.050 | | E(IMPR)=82.427 E(VDW )=32.371 E(CDIH)=27.089 E(NOE )=34.548 | ------------------------------------------------------------------------------- --------------- step= 8550 at 42.75000 ps -------------------------------- | E(kin)+E(total)=1573.349 E(kin)=791.991 temperature=987.728 | | Etotal =781.358 grad(E)=64.281 E(BOND)=281.091 E(ANGL)=336.330 | | E(IMPR)=71.590 E(VDW )=28.997 E(CDIH)=31.034 E(NOE )=32.314 | ------------------------------------------------------------------------------- --------------- step= 8600 at 43.00000 ps -------------------------------- | E(kin)+E(total)=1598.955 E(kin)=761.767 temperature=950.034 | | Etotal =837.188 grad(E)=64.766 E(BOND)=275.529 E(ANGL)=411.129 | | E(IMPR)=73.973 E(VDW )=27.940 E(CDIH)=32.074 E(NOE )=16.543 | ------------------------------------------------------------------------------- --------------- step= 8650 at 43.25000 ps -------------------------------- | E(kin)+E(total)=1588.995 E(kin)=809.772 temperature=1009.902 | | Etotal =779.224 grad(E)=63.320 E(BOND)=236.975 E(ANGL)=368.061 | | E(IMPR)=84.491 E(VDW )=26.468 E(CDIH)=38.278 E(NOE )=24.950 | ------------------------------------------------------------------------------- --------------- step= 8700 at 43.50000 ps -------------------------------- | E(kin)+E(total)=1630.559 E(kin)=764.771 temperature=953.780 | | Etotal =865.788 grad(E)=68.432 E(BOND)=270.879 E(ANGL)=411.022 | | E(IMPR)=90.175 E(VDW )=25.289 E(CDIH)=37.197 E(NOE )=31.226 | ------------------------------------------------------------------------------- --------------- step= 8750 at 43.75000 ps -------------------------------- | E(kin)+E(total)=1595.284 E(kin)=780.570 temperature=973.484 | | Etotal =814.714 grad(E)=65.209 E(BOND)=279.193 E(ANGL)=380.801 | | E(IMPR)=73.365 E(VDW )=24.075 E(CDIH)=40.112 E(NOE )=17.167 | ------------------------------------------------------------------------------- --------------- step= 8800 at 44.00000 ps -------------------------------- | E(kin)+E(total)=1607.880 E(kin)=841.184 temperature=1049.079 | | Etotal =766.696 grad(E)=64.205 E(BOND)=237.326 E(ANGL)=380.863 | | E(IMPR)=58.580 E(VDW )=22.966 E(CDIH)=37.343 E(NOE )=29.617 | ------------------------------------------------------------------------------- --------------- step= 8850 at 44.25000 ps -------------------------------- | E(kin)+E(total)=1620.480 E(kin)=825.498 temperature=1029.515 | | Etotal =794.982 grad(E)=63.154 E(BOND)=215.505 E(ANGL)=393.120 | | E(IMPR)=88.600 E(VDW )=24.204 E(CDIH)=34.612 E(NOE )=38.940 | ------------------------------------------------------------------------------- --------------- step= 8900 at 44.50000 ps -------------------------------- | E(kin)+E(total)=1622.423 E(kin)=810.082 temperature=1010.290 | | Etotal =812.341 grad(E)=65.530 E(BOND)=234.814 E(ANGL)=415.666 | | E(IMPR)=68.130 E(VDW )=29.087 E(CDIH)=41.704 E(NOE )=22.938 | ------------------------------------------------------------------------------- --------------- step= 8950 at 44.75000 ps -------------------------------- | E(kin)+E(total)=1640.245 E(kin)=808.523 temperature=1008.345 | | Etotal =831.722 grad(E)=63.429 E(BOND)=262.903 E(ANGL)=397.006 | | E(IMPR)=79.927 E(VDW )=31.335 E(CDIH)=45.030 E(NOE )=15.520 | ------------------------------------------------------------------------------- --------------- step= 9000 at 45.00000 ps -------------------------------- | E(kin)+E(total)=1614.632 E(kin)=813.030 temperature=1013.966 | | Etotal =801.602 grad(E)=64.040 E(BOND)=247.939 E(ANGL)=377.996 | | E(IMPR)=69.574 E(VDW )=35.271 E(CDIH)=39.635 E(NOE )=31.187 | ------------------------------------------------------------------------------- --------------- step= 9050 at 45.25000 ps -------------------------------- | E(kin)+E(total)=1633.854 E(kin)=812.461 temperature=1013.257 | | Etotal =821.392 grad(E)=65.172 E(BOND)=244.127 E(ANGL)=402.376 | | E(IMPR)=70.499 E(VDW )=37.989 E(CDIH)=40.423 E(NOE )=25.978 | ------------------------------------------------------------------------------- --------------- step= 9100 at 45.50000 ps -------------------------------- | E(kin)+E(total)=1621.045 E(kin)=819.213 temperature=1021.677 | | Etotal =801.833 grad(E)=64.564 E(BOND)=256.276 E(ANGL)=349.353 | | E(IMPR)=78.223 E(VDW )=37.978 E(CDIH)=55.917 E(NOE )=24.085 | ------------------------------------------------------------------------------- --------------- step= 9150 at 45.75000 ps -------------------------------- | E(kin)+E(total)=1654.329 E(kin)=759.741 temperature=947.506 | | Etotal =894.589 grad(E)=67.153 E(BOND)=297.928 E(ANGL)=406.881 | | E(IMPR)=73.509 E(VDW )=36.995 E(CDIH)=58.142 E(NOE )=21.134 | ------------------------------------------------------------------------------- --------------- step= 9200 at 46.00000 ps -------------------------------- | E(kin)+E(total)=1659.448 E(kin)=794.160 temperature=990.432 | | Etotal =865.289 grad(E)=65.821 E(BOND)=293.622 E(ANGL)=384.124 | | E(IMPR)=72.125 E(VDW )=35.727 E(CDIH)=44.448 E(NOE )=35.244 | ------------------------------------------------------------------------------- --------------- step= 9250 at 46.25000 ps -------------------------------- | E(kin)+E(total)=1646.242 E(kin)=804.907 temperature=1003.836 | | Etotal =841.335 grad(E)=64.912 E(BOND)=265.562 E(ANGL)=387.553 | | E(IMPR)=95.610 E(VDW )=30.469 E(CDIH)=40.601 E(NOE )=21.540 | ------------------------------------------------------------------------------- --------------- step= 9300 at 46.50000 ps -------------------------------- | E(kin)+E(total)=1647.130 E(kin)=763.855 temperature=952.637 | | Etotal =883.275 grad(E)=64.326 E(BOND)=280.741 E(ANGL)=423.033 | | E(IMPR)=97.452 E(VDW )=25.092 E(CDIH)=42.131 E(NOE )=14.825 | ------------------------------------------------------------------------------- --------------- step= 9350 at 46.75000 ps -------------------------------- | E(kin)+E(total)=1619.303 E(kin)=827.739 temperature=1032.311 | | Etotal =791.564 grad(E)=63.122 E(BOND)=231.907 E(ANGL)=398.558 | | E(IMPR)=64.523 E(VDW )=21.297 E(CDIH)=38.300 E(NOE )=36.979 | ------------------------------------------------------------------------------- --------------- step= 9400 at 47.00000 ps -------------------------------- | E(kin)+E(total)=1669.613 E(kin)=794.165 temperature=990.439 | | Etotal =875.448 grad(E)=67.571 E(BOND)=299.611 E(ANGL)=397.463 | | E(IMPR)=80.239 E(VDW )=20.357 E(CDIH)=40.477 E(NOE )=37.301 | ------------------------------------------------------------------------------- --------------- step= 9450 at 47.25000 ps -------------------------------- | E(kin)+E(total)=1630.882 E(kin)=789.833 temperature=985.036 | | Etotal =841.049 grad(E)=64.637 E(BOND)=271.472 E(ANGL)=397.572 | | E(IMPR)=69.995 E(VDW )=19.283 E(CDIH)=52.694 E(NOE )=30.034 | ------------------------------------------------------------------------------- --------------- step= 9500 at 47.50000 ps -------------------------------- | E(kin)+E(total)=1632.697 E(kin)=811.594 temperature=1012.175 | | Etotal =821.103 grad(E)=62.882 E(BOND)=246.771 E(ANGL)=405.267 | | E(IMPR)=84.493 E(VDW )=19.866 E(CDIH)=50.413 E(NOE )=14.292 | ------------------------------------------------------------------------------- --------------- step= 9550 at 47.75000 ps -------------------------------- | E(kin)+E(total)=1605.614 E(kin)=797.712 temperature=994.862 | | Etotal =807.903 grad(E)=62.073 E(BOND)=258.938 E(ANGL)=363.143 | | E(IMPR)=94.696 E(VDW )=20.889 E(CDIH)=42.501 E(NOE )=27.735 | ------------------------------------------------------------------------------- --------------- step= 9600 at 48.00000 ps -------------------------------- | E(kin)+E(total)=1635.634 E(kin)=825.100 temperature=1029.019 | | Etotal =810.534 grad(E)=64.526 E(BOND)=256.413 E(ANGL)=399.274 | | E(IMPR)=71.124 E(VDW )=24.506 E(CDIH)=50.232 E(NOE )=8.985 | ------------------------------------------------------------------------------- --------------- step= 9650 at 48.25000 ps -------------------------------- | E(kin)+E(total)=1628.279 E(kin)=820.612 temperature=1023.422 | | Etotal =807.667 grad(E)=61.973 E(BOND)=237.239 E(ANGL)=401.197 | | E(IMPR)=80.546 E(VDW )=24.529 E(CDIH)=41.108 E(NOE )=23.047 | ------------------------------------------------------------------------------- --------------- step= 9700 at 48.50000 ps -------------------------------- | E(kin)+E(total)=1633.230 E(kin)=750.746 temperature=936.288 | | Etotal =882.484 grad(E)=66.710 E(BOND)=269.180 E(ANGL)=425.736 | | E(IMPR)=96.149 E(VDW )=23.902 E(CDIH)=37.217 E(NOE )=30.300 | ------------------------------------------------------------------------------- --------------- step= 9750 at 48.75000 ps -------------------------------- | E(kin)+E(total)=1622.108 E(kin)=772.050 temperature=962.858 | | Etotal =850.058 grad(E)=70.210 E(BOND)=296.784 E(ANGL)=382.631 | | E(IMPR)=91.244 E(VDW )=23.037 E(CDIH)=36.216 E(NOE )=20.147 | ------------------------------------------------------------------------------- --------------- step= 9800 at 49.00000 ps -------------------------------- | E(kin)+E(total)=1630.347 E(kin)=810.007 temperature=1010.195 | | Etotal =820.340 grad(E)=65.173 E(BOND)=272.969 E(ANGL)=354.167 | | E(IMPR)=109.482 E(VDW )=22.089 E(CDIH)=32.662 E(NOE )=28.971 | ------------------------------------------------------------------------------- --------------- step= 9850 at 49.25000 ps -------------------------------- | E(kin)+E(total)=1630.627 E(kin)=815.933 temperature=1017.586 | | Etotal =814.694 grad(E)=64.728 E(BOND)=235.765 E(ANGL)=415.585 | | E(IMPR)=80.644 E(VDW )=20.027 E(CDIH)=34.436 E(NOE )=28.238 | ------------------------------------------------------------------------------- --------------- step= 9900 at 49.50000 ps -------------------------------- | E(kin)+E(total)=1592.374 E(kin)=801.298 temperature=999.335 | | Etotal =791.076 grad(E)=65.783 E(BOND)=269.648 E(ANGL)=351.683 | | E(IMPR)=85.209 E(VDW )=17.400 E(CDIH)=42.104 E(NOE )=25.033 | ------------------------------------------------------------------------------- --------------- step= 9950 at 49.75000 ps -------------------------------- | E(kin)+E(total)=1599.235 E(kin)=778.086 temperature=970.385 | | Etotal =821.150 grad(E)=64.807 E(BOND)=258.267 E(ANGL)=399.175 | | E(IMPR)=86.330 E(VDW )=17.707 E(CDIH)=35.954 E(NOE )=23.717 | ------------------------------------------------------------------------------- --------------- step= 10000 at 50.00000 ps -------------------------------- | E(kin)+E(total)=1610.464 E(kin)=794.389 temperature=990.718 | | Etotal =816.075 grad(E)=66.479 E(BOND)=256.944 E(ANGL)=391.620 | | E(IMPR)=93.692 E(VDW )=18.189 E(CDIH)=26.244 E(NOE )=29.385 | ------------------------------------------------------------------------------- --------------- step= 10050 at 50.25000 ps -------------------------------- | E(kin)+E(total)=1621.720 E(kin)=815.695 temperature=1017.290 | | Etotal =806.025 grad(E)=67.429 E(BOND)=268.988 E(ANGL)=383.870 | | E(IMPR)=83.761 E(VDW )=19.650 E(CDIH)=29.403 E(NOE )=20.353 | ------------------------------------------------------------------------------- --------------- step= 10100 at 50.50000 ps -------------------------------- | E(kin)+E(total)=1623.034 E(kin)=800.426 temperature=998.248 | | Etotal =822.607 grad(E)=66.728 E(BOND)=292.980 E(ANGL)=355.767 | | E(IMPR)=80.079 E(VDW )=21.067 E(CDIH)=31.703 E(NOE )=41.011 | ------------------------------------------------------------------------------- --------------- step= 10150 at 50.75000 ps -------------------------------- | E(kin)+E(total)=1592.735 E(kin)=778.781 temperature=971.253 | | Etotal =813.954 grad(E)=67.986 E(BOND)=262.579 E(ANGL)=390.272 | | E(IMPR)=79.156 E(VDW )=21.956 E(CDIH)=26.001 E(NOE )=33.991 | ------------------------------------------------------------------------------- --------------- step= 10200 at 51.00000 ps -------------------------------- | E(kin)+E(total)=1604.160 E(kin)=798.319 temperature=995.620 | | Etotal =805.840 grad(E)=67.473 E(BOND)=251.498 E(ANGL)=381.668 | | E(IMPR)=80.581 E(VDW )=21.379 E(CDIH)=42.677 E(NOE )=28.036 | ------------------------------------------------------------------------------- --------------- step= 10250 at 51.25000 ps -------------------------------- | E(kin)+E(total)=1608.358 E(kin)=820.058 temperature=1022.731 | | Etotal =788.299 grad(E)=66.437 E(BOND)=265.245 E(ANGL)=350.876 | | E(IMPR)=87.738 E(VDW )=19.195 E(CDIH)=45.010 E(NOE )=20.235 | ------------------------------------------------------------------------------- --------------- step= 10300 at 51.50000 ps -------------------------------- | E(kin)+E(total)=1571.088 E(kin)=850.829 temperature=1061.107 | | Etotal =720.259 grad(E)=65.158 E(BOND)=285.430 E(ANGL)=297.918 | | E(IMPR)=69.354 E(VDW )=16.271 E(CDIH)=33.481 E(NOE )=17.804 | ------------------------------------------------------------------------------- --------------- step= 10350 at 51.75000 ps -------------------------------- | E(kin)+E(total)=1586.436 E(kin)=771.718 temperature=962.444 | | Etotal =814.718 grad(E)=69.029 E(BOND)=258.541 E(ANGL)=373.589 | | E(IMPR)=87.739 E(VDW )=16.513 E(CDIH)=33.643 E(NOE )=44.692 | ------------------------------------------------------------------------------- --------------- step= 10400 at 52.00000 ps -------------------------------- | E(kin)+E(total)=1594.271 E(kin)=837.922 temperature=1045.010 | | Etotal =756.350 grad(E)=68.061 E(BOND)=269.029 E(ANGL)=351.508 | | E(IMPR)=68.949 E(VDW )=14.773 E(CDIH)=22.970 E(NOE )=29.120 | ------------------------------------------------------------------------------- --------------- step= 10450 at 52.25000 ps -------------------------------- | E(kin)+E(total)=1594.128 E(kin)=814.566 temperature=1015.881 | | Etotal =779.562 grad(E)=68.356 E(BOND)=267.711 E(ANGL)=389.058 | | E(IMPR)=58.712 E(VDW )=15.532 E(CDIH)=27.142 E(NOE )=21.408 | ------------------------------------------------------------------------------- --------------- step= 10500 at 52.50000 ps -------------------------------- | E(kin)+E(total)=1591.668 E(kin)=823.982 temperature=1027.625 | | Etotal =767.686 grad(E)=66.766 E(BOND)=250.517 E(ANGL)=359.976 | | E(IMPR)=68.965 E(VDW )=15.571 E(CDIH)=26.390 E(NOE )=46.267 | ------------------------------------------------------------------------------- --------------- step= 10550 at 52.75000 ps -------------------------------- | E(kin)+E(total)=1603.143 E(kin)=824.816 temperature=1028.665 | | Etotal =778.327 grad(E)=66.538 E(BOND)=270.171 E(ANGL)=373.473 | | E(IMPR)=71.179 E(VDW )=14.422 E(CDIH)=27.525 E(NOE )=21.556 | ------------------------------------------------------------------------------- --------------- step= 10600 at 53.00000 ps -------------------------------- | E(kin)+E(total)=1569.767 E(kin)=810.155 temperature=1010.380 | | Etotal =759.613 grad(E)=66.057 E(BOND)=255.014 E(ANGL)=365.473 | | E(IMPR)=65.162 E(VDW )=15.144 E(CDIH)=34.508 E(NOE )=24.311 | ------------------------------------------------------------------------------- --------------- step= 10650 at 53.25000 ps -------------------------------- | E(kin)+E(total)=1598.253 E(kin)=842.041 temperature=1050.146 | | Etotal =756.213 grad(E)=66.127 E(BOND)=246.706 E(ANGL)=362.518 | | E(IMPR)=70.629 E(VDW )=16.614 E(CDIH)=40.860 E(NOE )=18.886 | ------------------------------------------------------------------------------- --------------- step= 10700 at 53.50000 ps -------------------------------- | E(kin)+E(total)=1583.700 E(kin)=765.981 temperature=955.290 | | Etotal =817.718 grad(E)=66.181 E(BOND)=279.048 E(ANGL)=364.864 | | E(IMPR)=94.116 E(VDW )=16.602 E(CDIH)=33.707 E(NOE )=29.382 | ------------------------------------------------------------------------------- --------------- step= 10750 at 53.75000 ps -------------------------------- | E(kin)+E(total)=1631.034 E(kin)=809.781 temperature=1009.914 | | Etotal =821.253 grad(E)=69.317 E(BOND)=238.918 E(ANGL)=409.350 | | E(IMPR)=97.638 E(VDW )=17.599 E(CDIH)=36.136 E(NOE )=21.612 | ------------------------------------------------------------------------------- --------------- step= 10800 at 54.00000 ps -------------------------------- | E(kin)+E(total)=1618.842 E(kin)=823.558 temperature=1027.096 | | Etotal =795.284 grad(E)=67.738 E(BOND)=288.638 E(ANGL)=345.096 | | E(IMPR)=92.259 E(VDW )=19.439 E(CDIH)=35.380 E(NOE )=14.471 | ------------------------------------------------------------------------------- --------------- step= 10850 at 54.25000 ps -------------------------------- | E(kin)+E(total)=1630.778 E(kin)=795.346 temperature=991.912 | | Etotal =835.432 grad(E)=67.498 E(BOND)=294.251 E(ANGL)=389.042 | | E(IMPR)=67.220 E(VDW )=20.244 E(CDIH)=42.701 E(NOE )=21.974 | ------------------------------------------------------------------------------- --------------- step= 10900 at 54.50000 ps -------------------------------- | E(kin)+E(total)=1619.573 E(kin)=772.390 temperature=963.282 | | Etotal =847.183 grad(E)=70.818 E(BOND)=303.259 E(ANGL)=363.152 | | E(IMPR)=95.242 E(VDW )=20.399 E(CDIH)=45.895 E(NOE )=19.236 | ------------------------------------------------------------------------------- --------------- step= 10950 at 54.75000 ps -------------------------------- | E(kin)+E(total)=1589.175 E(kin)=801.489 temperature=999.573 | | Etotal =787.686 grad(E)=66.574 E(BOND)=254.630 E(ANGL)=366.092 | | E(IMPR)=93.974 E(VDW )=21.702 E(CDIH)=30.948 E(NOE )=20.339 | ------------------------------------------------------------------------------- --------------- step= 11000 at 55.00000 ps -------------------------------- | E(kin)+E(total)=1595.890 E(kin)=801.108 temperature=999.098 | | Etotal =794.782 grad(E)=66.851 E(BOND)=292.116 E(ANGL)=346.820 | | E(IMPR)=83.585 E(VDW )=22.064 E(CDIH)=38.291 E(NOE )=11.906 | ------------------------------------------------------------------------------- --------------- step= 11050 at 55.25000 ps -------------------------------- | E(kin)+E(total)=1602.981 E(kin)=809.320 temperature=1009.340 | | Etotal =793.661 grad(E)=65.395 E(BOND)=246.961 E(ANGL)=380.556 | | E(IMPR)=90.040 E(VDW )=23.298 E(CDIH)=40.524 E(NOE )=12.282 | ------------------------------------------------------------------------------- --------------- step= 11100 at 55.50000 ps -------------------------------- | E(kin)+E(total)=1623.710 E(kin)=851.991 temperature=1062.557 | | Etotal =771.719 grad(E)=65.911 E(BOND)=253.038 E(ANGL)=373.596 | | E(IMPR)=62.264 E(VDW )=25.825 E(CDIH)=38.793 E(NOE )=18.203 | ------------------------------------------------------------------------------- --------------- step= 11150 at 55.75000 ps -------------------------------- | E(kin)+E(total)=1628.348 E(kin)=800.701 temperature=998.590 | | Etotal =827.648 grad(E)=68.102 E(BOND)=301.366 E(ANGL)=358.240 | | E(IMPR)=85.495 E(VDW )=23.726 E(CDIH)=32.823 E(NOE )=25.997 | ------------------------------------------------------------------------------- --------------- step= 11200 at 56.00000 ps -------------------------------- | E(kin)+E(total)=1636.141 E(kin)=803.523 temperature=1002.110 | | Etotal =832.618 grad(E)=66.741 E(BOND)=288.969 E(ANGL)=379.111 | | E(IMPR)=77.573 E(VDW )=22.489 E(CDIH)=33.601 E(NOE )=30.873 | ------------------------------------------------------------------------------- --------------- step= 11250 at 56.25000 ps -------------------------------- | E(kin)+E(total)=1630.323 E(kin)=779.600 temperature=972.274 | | Etotal =850.723 grad(E)=69.414 E(BOND)=270.423 E(ANGL)=415.071 | | E(IMPR)=87.342 E(VDW )=21.636 E(CDIH)=34.014 E(NOE )=22.239 | ------------------------------------------------------------------------------- --------------- step= 11300 at 56.50000 ps -------------------------------- | E(kin)+E(total)=1620.917 E(kin)=776.833 temperature=968.823 | | Etotal =844.085 grad(E)=69.002 E(BOND)=277.949 E(ANGL)=415.927 | | E(IMPR)=76.582 E(VDW )=19.286 E(CDIH)=38.274 E(NOE )=16.068 | ------------------------------------------------------------------------------- --------------- step= 11350 at 56.75000 ps -------------------------------- | E(kin)+E(total)=1611.422 E(kin)=810.409 temperature=1010.697 | | Etotal =801.014 grad(E)=67.549 E(BOND)=302.497 E(ANGL)=356.564 | | E(IMPR)=76.948 E(VDW )=16.715 E(CDIH)=34.542 E(NOE )=13.747 | ------------------------------------------------------------------------------- --------------- step= 11400 at 57.00000 ps -------------------------------- | E(kin)+E(total)=1593.532 E(kin)=810.673 temperature=1011.026 | | Etotal =782.860 grad(E)=67.760 E(BOND)=279.396 E(ANGL)=361.395 | | E(IMPR)=76.673 E(VDW )=14.665 E(CDIH)=33.130 E(NOE )=17.600 | ------------------------------------------------------------------------------- --------------- step= 11450 at 57.25000 ps -------------------------------- | E(kin)+E(total)=1565.337 E(kin)=781.844 temperature=975.072 | | Etotal =783.493 grad(E)=68.304 E(BOND)=279.827 E(ANGL)=362.552 | | E(IMPR)=82.754 E(VDW )=14.237 E(CDIH)=26.523 E(NOE )=17.601 | ------------------------------------------------------------------------------- --------------- step= 11500 at 57.50000 ps -------------------------------- | E(kin)+E(total)=1558.307 E(kin)=806.550 temperature=1005.884 | | Etotal =751.757 grad(E)=65.952 E(BOND)=263.304 E(ANGL)=342.209 | | E(IMPR)=91.838 E(VDW )=12.578 E(CDIH)=24.625 E(NOE )=17.204 | ------------------------------------------------------------------------------- --------------- step= 11550 at 57.75000 ps -------------------------------- | E(kin)+E(total)=1609.984 E(kin)=770.381 temperature=960.776 | | Etotal =839.604 grad(E)=70.342 E(BOND)=285.122 E(ANGL)=386.394 | | E(IMPR)=92.872 E(VDW )=11.731 E(CDIH)=33.681 E(NOE )=29.803 | ------------------------------------------------------------------------------- --------------- step= 11600 at 58.00000 ps -------------------------------- | E(kin)+E(total)=1605.232 E(kin)=804.577 temperature=1003.424 | | Etotal =800.656 grad(E)=68.035 E(BOND)=250.136 E(ANGL)=392.235 | | E(IMPR)=94.229 E(VDW )=13.143 E(CDIH)=34.635 E(NOE )=16.278 | ------------------------------------------------------------------------------- --------------- step= 11650 at 58.25000 ps -------------------------------- | E(kin)+E(total)=1597.407 E(kin)=830.103 temperature=1035.259 | | Etotal =767.304 grad(E)=65.971 E(BOND)=264.079 E(ANGL)=360.891 | | E(IMPR)=84.458 E(VDW )=13.931 E(CDIH)=32.712 E(NOE )=11.233 | ------------------------------------------------------------------------------- --------------- step= 11700 at 58.50000 ps -------------------------------- | E(kin)+E(total)=1593.646 E(kin)=802.886 temperature=1001.315 | | Etotal =790.760 grad(E)=68.484 E(BOND)=270.415 E(ANGL)=369.709 | | E(IMPR)=88.850 E(VDW )=14.606 E(CDIH)=32.961 E(NOE )=14.218 | ------------------------------------------------------------------------------- --------------- step= 11750 at 58.75000 ps -------------------------------- | E(kin)+E(total)=1628.029 E(kin)=812.504 temperature=1013.310 | | Etotal =815.525 grad(E)=67.950 E(BOND)=270.819 E(ANGL)=381.405 | | E(IMPR)=98.959 E(VDW )=14.223 E(CDIH)=27.937 E(NOE )=22.182 | ------------------------------------------------------------------------------- --------------- step= 11800 at 59.00000 ps -------------------------------- | E(kin)+E(total)=1635.610 E(kin)=786.687 temperature=981.112 | | Etotal =848.923 grad(E)=70.014 E(BOND)=266.628 E(ANGL)=426.222 | | E(IMPR)=85.941 E(VDW )=15.255 E(CDIH)=38.771 E(NOE )=16.107 | ------------------------------------------------------------------------------- --------------- step= 11850 at 59.25000 ps -------------------------------- | E(kin)+E(total)=1626.946 E(kin)=786.936 temperature=981.423 | | Etotal =840.010 grad(E)=69.617 E(BOND)=289.507 E(ANGL)=405.188 | | E(IMPR)=89.664 E(VDW )=15.324 E(CDIH)=29.865 E(NOE )=10.463 | ------------------------------------------------------------------------------- --------------- step= 11900 at 59.50000 ps -------------------------------- | E(kin)+E(total)=1602.859 E(kin)=798.425 temperature=995.752 | | Etotal =804.433 grad(E)=70.366 E(BOND)=299.461 E(ANGL)=345.199 | | E(IMPR)=99.941 E(VDW )=17.094 E(CDIH)=28.304 E(NOE )=14.434 | ------------------------------------------------------------------------------- --------------- step= 11950 at 59.75000 ps -------------------------------- | E(kin)+E(total)=1628.536 E(kin)=810.307 temperature=1010.571 | | Etotal =818.229 grad(E)=66.761 E(BOND)=249.132 E(ANGL)=378.793 | | E(IMPR)=100.173 E(VDW )=18.647 E(CDIH)=31.397 E(NOE )=40.087 | ------------------------------------------------------------------------------- --------------- step= 12000 at 60.00000 ps -------------------------------- | E(kin)+E(total)=1634.458 E(kin)=796.521 temperature=993.376 | | Etotal =837.938 grad(E)=66.771 E(BOND)=285.489 E(ANGL)=404.729 | | E(IMPR)=83.010 E(VDW )=21.755 E(CDIH)=27.490 E(NOE )=15.465 | ------------------------------------------------------------------------------- --------------- step= 12050 at 60.25000 ps -------------------------------- | E(kin)+E(total)=1649.838 E(kin)=769.732 temperature=959.967 | | Etotal =880.106 grad(E)=68.786 E(BOND)=301.225 E(ANGL)=426.890 | | E(IMPR)=90.354 E(VDW )=23.641 E(CDIH)=28.079 E(NOE )=9.918 | ------------------------------------------------------------------------------- --------------- step= 12100 at 60.50000 ps -------------------------------- | E(kin)+E(total)=1624.561 E(kin)=807.925 temperature=1007.599 | | Etotal =816.637 grad(E)=69.802 E(BOND)=299.661 E(ANGL)=366.567 | | E(IMPR)=77.680 E(VDW )=25.021 E(CDIH)=27.781 E(NOE )=19.927 | ------------------------------------------------------------------------------- --------------- step= 12150 at 60.75000 ps -------------------------------- | E(kin)+E(total)=1630.557 E(kin)=784.713 temperature=978.651 | | Etotal =845.844 grad(E)=69.218 E(BOND)=284.647 E(ANGL)=405.023 | | E(IMPR)=81.460 E(VDW )=24.007 E(CDIH)=28.887 E(NOE )=21.820 | ------------------------------------------------------------------------------- --------------- step= 12200 at 61.00000 ps -------------------------------- | E(kin)+E(total)=1621.072 E(kin)=824.230 temperature=1027.935 | | Etotal =796.842 grad(E)=65.214 E(BOND)=263.649 E(ANGL)=371.582 | | E(IMPR)=92.753 E(VDW )=23.462 E(CDIH)=41.116 E(NOE )=4.281 | ------------------------------------------------------------------------------- --------------- step= 12250 at 61.25000 ps -------------------------------- | E(kin)+E(total)=1616.610 E(kin)=806.440 temperature=1005.748 | | Etotal =810.170 grad(E)=70.141 E(BOND)=277.760 E(ANGL)=375.779 | | E(IMPR)=92.227 E(VDW )=21.464 E(CDIH)=29.262 E(NOE )=13.678 | ------------------------------------------------------------------------------- --------------- step= 12300 at 61.50000 ps -------------------------------- | E(kin)+E(total)=1633.299 E(kin)=813.381 temperature=1014.403 | | Etotal =819.919 grad(E)=68.453 E(BOND)=267.600 E(ANGL)=425.618 | | E(IMPR)=78.594 E(VDW )=20.495 E(CDIH)=18.878 E(NOE )=8.734 | ------------------------------------------------------------------------------- --------------- step= 12350 at 61.75000 ps -------------------------------- | E(kin)+E(total)=1616.771 E(kin)=813.140 temperature=1014.103 | | Etotal =803.631 grad(E)=67.156 E(BOND)=253.894 E(ANGL)=413.994 | | E(IMPR)=79.292 E(VDW )=18.793 E(CDIH)=20.514 E(NOE )=17.144 | ------------------------------------------------------------------------------- --------------- step= 12400 at 62.00000 ps -------------------------------- | E(kin)+E(total)=1612.762 E(kin)=814.475 temperature=1015.768 | | Etotal =798.287 grad(E)=66.350 E(BOND)=257.053 E(ANGL)=404.083 | | E(IMPR)=84.424 E(VDW )=17.955 E(CDIH)=24.691 E(NOE )=10.081 | ------------------------------------------------------------------------------- --------------- step= 12450 at 62.25000 ps -------------------------------- | E(kin)+E(total)=1583.691 E(kin)=808.465 temperature=1008.273 | | Etotal =775.226 grad(E)=63.661 E(BOND)=280.115 E(ANGL)=361.500 | | E(IMPR)=78.966 E(VDW )=16.449 E(CDIH)=27.687 E(NOE )=10.509 | ------------------------------------------------------------------------------- --------------- step= 12500 at 62.50000 ps -------------------------------- | E(kin)+E(total)=1625.839 E(kin)=833.121 temperature=1039.022 | | Etotal =792.718 grad(E)=66.475 E(BOND)=251.875 E(ANGL)=423.288 | | E(IMPR)=57.853 E(VDW )=15.651 E(CDIH)=26.352 E(NOE )=17.700 | ------------------------------------------------------------------------------- --------------- step= 12550 at 62.75000 ps -------------------------------- | E(kin)+E(total)=1618.591 E(kin)=837.227 temperature=1044.143 | | Etotal =781.364 grad(E)=65.590 E(BOND)=260.401 E(ANGL)=375.237 | | E(IMPR)=78.349 E(VDW )=15.126 E(CDIH)=37.130 E(NOE )=15.121 | ------------------------------------------------------------------------------- --------------- step= 12600 at 63.00000 ps -------------------------------- | E(kin)+E(total)=1612.385 E(kin)=841.798 temperature=1049.844 | | Etotal =770.587 grad(E)=65.209 E(BOND)=259.729 E(ANGL)=371.472 | | E(IMPR)=79.786 E(VDW )=13.544 E(CDIH)=31.001 E(NOE )=15.055 | ------------------------------------------------------------------------------- --------------- step= 12650 at 63.25000 ps -------------------------------- | E(kin)+E(total)=1613.766 E(kin)=816.374 temperature=1018.137 | | Etotal =797.392 grad(E)=66.859 E(BOND)=269.983 E(ANGL)=372.723 | | E(IMPR)=78.954 E(VDW )=14.576 E(CDIH)=37.206 E(NOE )=23.950 | ------------------------------------------------------------------------------- --------------- step= 12700 at 63.50000 ps -------------------------------- | E(kin)+E(total)=1622.291 E(kin)=808.458 temperature=1008.264 | | Etotal =813.833 grad(E)=64.085 E(BOND)=264.727 E(ANGL)=401.892 | | E(IMPR)=71.584 E(VDW )=16.534 E(CDIH)=37.329 E(NOE )=21.765 | ------------------------------------------------------------------------------- --------------- step= 12750 at 63.75000 ps -------------------------------- | E(kin)+E(total)=1620.595 E(kin)=823.612 temperature=1027.164 | | Etotal =796.983 grad(E)=65.500 E(BOND)=256.251 E(ANGL)=383.126 | | E(IMPR)=76.988 E(VDW )=17.530 E(CDIH)=42.200 E(NOE )=20.887 | ------------------------------------------------------------------------------- --------------- step= 12800 at 64.00000 ps -------------------------------- | E(kin)+E(total)=1627.319 E(kin)=814.533 temperature=1015.840 | | Etotal =812.786 grad(E)=65.940 E(BOND)=258.264 E(ANGL)=388.385 | | E(IMPR)=68.440 E(VDW )=18.840 E(CDIH)=43.481 E(NOE )=35.375 | ------------------------------------------------------------------------------- --------------- step= 12850 at 64.25000 ps -------------------------------- | E(kin)+E(total)=1617.213 E(kin)=811.418 temperature=1011.956 | | Etotal =805.795 grad(E)=67.550 E(BOND)=289.734 E(ANGL)=374.518 | | E(IMPR)=67.326 E(VDW )=19.264 E(CDIH)=37.416 E(NOE )=17.538 | ------------------------------------------------------------------------------- --------------- step= 12900 at 64.50000 ps -------------------------------- | E(kin)+E(total)=1620.197 E(kin)=818.175 temperature=1020.382 | | Etotal =802.022 grad(E)=65.947 E(BOND)=274.723 E(ANGL)=371.075 | | E(IMPR)=78.857 E(VDW )=18.303 E(CDIH)=38.248 E(NOE )=20.816 | ------------------------------------------------------------------------------- --------------- step= 12950 at 64.75000 ps -------------------------------- | E(kin)+E(total)=1641.336 E(kin)=797.049 temperature=994.036 | | Etotal =844.287 grad(E)=68.744 E(BOND)=295.616 E(ANGL)=411.962 | | E(IMPR)=55.065 E(VDW )=19.278 E(CDIH)=42.450 E(NOE )=19.916 | ------------------------------------------------------------------------------- --------------- step= 13000 at 65.00000 ps -------------------------------- | E(kin)+E(total)=1632.383 E(kin)=865.703 temperature=1079.657 | | Etotal =766.680 grad(E)=65.677 E(BOND)=282.385 E(ANGL)=338.192 | | E(IMPR)=71.548 E(VDW )=19.182 E(CDIH)=45.536 E(NOE )=9.838 | ------------------------------------------------------------------------------- --------------- step= 13050 at 65.25000 ps -------------------------------- | E(kin)+E(total)=1595.075 E(kin)=822.182 temperature=1025.380 | | Etotal =772.893 grad(E)=65.579 E(BOND)=275.505 E(ANGL)=344.931 | | E(IMPR)=73.902 E(VDW )=17.698 E(CDIH)=42.151 E(NOE )=18.706 | ------------------------------------------------------------------------------- --------------- step= 13100 at 65.50000 ps -------------------------------- | E(kin)+E(total)=1619.162 E(kin)=829.833 temperature=1034.922 | | Etotal =789.329 grad(E)=64.439 E(BOND)=246.502 E(ANGL)=399.275 | | E(IMPR)=71.681 E(VDW )=18.311 E(CDIH)=33.268 E(NOE )=20.293 | ------------------------------------------------------------------------------- --------------- step= 13150 at 65.75000 ps -------------------------------- | E(kin)+E(total)=1594.410 E(kin)=802.913 temperature=1001.349 | | Etotal =791.497 grad(E)=66.354 E(BOND)=273.023 E(ANGL)=370.305 | | E(IMPR)=80.937 E(VDW )=19.056 E(CDIH)=35.305 E(NOE )=12.871 | ------------------------------------------------------------------------------- --------------- step= 13200 at 66.00000 ps -------------------------------- | E(kin)+E(total)=1619.889 E(kin)=839.557 temperature=1047.049 | | Etotal =780.332 grad(E)=64.069 E(BOND)=254.623 E(ANGL)=379.948 | | E(IMPR)=72.534 E(VDW )=17.811 E(CDIH)=35.245 E(NOE )=20.170 | ------------------------------------------------------------------------------- --------------- step= 13250 at 66.25000 ps -------------------------------- | E(kin)+E(total)=1615.233 E(kin)=807.072 temperature=1006.535 | | Etotal =808.161 grad(E)=67.085 E(BOND)=273.725 E(ANGL)=372.934 | | E(IMPR)=87.050 E(VDW )=18.903 E(CDIH)=36.003 E(NOE )=19.546 | ------------------------------------------------------------------------------- --------------- step= 13300 at 66.50000 ps -------------------------------- | E(kin)+E(total)=1601.186 E(kin)=812.036 temperature=1012.726 | | Etotal =789.150 grad(E)=65.181 E(BOND)=251.794 E(ANGL)=396.079 | | E(IMPR)=69.392 E(VDW )=16.791 E(CDIH)=34.629 E(NOE )=20.467 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction SELRPN> (all) (all) weights * 1 vdw 0.002 end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter PARRDR> bonds ( name SG ) ( name SG ) 1000. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true DYNAmics> tbath=$init_t nprint=50 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2874.671 E(kin)=831.891 temperature=1037.489 | | Etotal =2042.780 grad(E)=156.408 E(BOND)=257.380 E(ANGL)=937.117 | | E(IMPR)=768.202 E(VDW )=17.415 E(CDIH)=32.949 E(NOE )=29.717 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1854.233 E(kin)=793.366 temperature=989.442 | | Etotal =1060.867 grad(E)=108.824 E(BOND)=297.399 E(ANGL)=467.204 | | E(IMPR)=197.406 E(VDW )=17.048 E(CDIH)=47.766 E(NOE )=34.043 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=1763.587 E(kin)=831.303 temperature=1036.756 | | Etotal =932.283 grad(E)=105.787 E(BOND)=281.498 E(ANGL)=402.469 | | E(IMPR)=169.303 E(VDW )=16.680 E(CDIH)=43.929 E(NOE )=18.404 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=1754.061 E(kin)=842.630 temperature=1050.882 | | Etotal =911.431 grad(E)=103.180 E(BOND)=265.455 E(ANGL)=403.659 | | E(IMPR)=166.109 E(VDW )=15.643 E(CDIH)=34.485 E(NOE )=26.079 | ------------------------------------------------------------------------------- --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1719.741 E(kin)=806.975 temperature=1006.415 | | Etotal =912.766 grad(E)=105.483 E(BOND)=273.616 E(ANGL)=392.496 | | E(IMPR)=172.936 E(VDW )=14.673 E(CDIH)=35.191 E(NOE )=23.854 | ------------------------------------------------------------------------------- --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=1691.551 E(kin)=833.407 temperature=1039.380 | | Etotal =858.143 grad(E)=93.026 E(BOND)=294.664 E(ANGL)=378.152 | | E(IMPR)=125.759 E(VDW )=14.134 E(CDIH)=25.838 E(NOE )=19.597 | ------------------------------------------------------------------------------- --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=1715.650 E(kin)=864.297 temperature=1077.904 | | Etotal =851.353 grad(E)=98.427 E(BOND)=253.187 E(ANGL)=401.516 | | E(IMPR)=139.168 E(VDW )=14.839 E(CDIH)=27.513 E(NOE )=15.130 | ------------------------------------------------------------------------------- --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=1738.334 E(kin)=804.486 temperature=1003.310 | | Etotal =933.849 grad(E)=102.271 E(BOND)=308.241 E(ANGL)=434.959 | | E(IMPR)=120.485 E(VDW )=15.470 E(CDIH)=31.117 E(NOE )=23.577 | ------------------------------------------------------------------------------- --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=1745.109 E(kin)=761.769 temperature=950.037 | | Etotal =983.339 grad(E)=105.307 E(BOND)=321.251 E(ANGL)=447.456 | | E(IMPR)=143.957 E(VDW )=14.977 E(CDIH)=33.655 E(NOE )=22.043 | ------------------------------------------------------------------------------- --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=1756.105 E(kin)=720.325 temperature=898.350 | | Etotal =1035.780 grad(E)=112.145 E(BOND)=380.896 E(ANGL)=397.115 | | E(IMPR)=173.708 E(VDW )=14.776 E(CDIH)=39.937 E(NOE )=29.349 | ------------------------------------------------------------------------------- --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1739.805 E(kin)=839.687 temperature=1047.212 | | Etotal =900.118 grad(E)=101.206 E(BOND)=299.691 E(ANGL)=419.240 | | E(IMPR)=112.514 E(VDW )=14.794 E(CDIH)=32.461 E(NOE )=21.417 | ------------------------------------------------------------------------------- --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=1740.807 E(kin)=778.558 temperature=970.974 | | Etotal =962.249 grad(E)=104.743 E(BOND)=294.909 E(ANGL)=465.779 | | E(IMPR)=134.429 E(VDW )=14.887 E(CDIH)=30.741 E(NOE )=21.504 | ------------------------------------------------------------------------------- --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=1724.931 E(kin)=845.324 temperature=1054.241 | | Etotal =879.607 grad(E)=99.927 E(BOND)=311.530 E(ANGL)=406.481 | | E(IMPR)=95.449 E(VDW )=14.645 E(CDIH)=27.380 E(NOE )=24.123 | ------------------------------------------------------------------------------- --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=1665.273 E(kin)=784.292 temperature=978.125 | | Etotal =880.982 grad(E)=95.148 E(BOND)=311.217 E(ANGL)=388.716 | | E(IMPR)=115.938 E(VDW )=14.119 E(CDIH)=29.414 E(NOE )=21.577 | ------------------------------------------------------------------------------- --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=1684.068 E(kin)=835.864 temperature=1042.443 | | Etotal =848.205 grad(E)=92.468 E(BOND)=278.035 E(ANGL)=373.240 | | E(IMPR)=122.633 E(VDW )=15.096 E(CDIH)=37.988 E(NOE )=21.213 | ------------------------------------------------------------------------------- --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=1699.214 E(kin)=831.345 temperature=1036.808 | | Etotal =867.868 grad(E)=96.946 E(BOND)=275.074 E(ANGL)=407.429 | | E(IMPR)=120.671 E(VDW )=14.479 E(CDIH)=31.095 E(NOE )=19.121 | ------------------------------------------------------------------------------- --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=1716.193 E(kin)=785.282 temperature=979.360 | | Etotal =930.911 grad(E)=98.834 E(BOND)=322.759 E(ANGL)=415.518 | | E(IMPR)=116.728 E(VDW )=13.234 E(CDIH)=36.796 E(NOE )=25.875 | ------------------------------------------------------------------------------- --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=1708.282 E(kin)=826.022 temperature=1030.169 | | Etotal =882.260 grad(E)=98.185 E(BOND)=287.914 E(ANGL)=406.008 | | E(IMPR)=123.594 E(VDW )=13.053 E(CDIH)=28.825 E(NOE )=22.866 | ------------------------------------------------------------------------------- --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=1702.775 E(kin)=834.853 temperature=1041.182 | | Etotal =867.923 grad(E)=93.654 E(BOND)=304.109 E(ANGL)=397.275 | | E(IMPR)=102.733 E(VDW )=12.649 E(CDIH)=25.304 E(NOE )=25.852 | ------------------------------------------------------------------------------- --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=1672.142 E(kin)=811.255 temperature=1011.753 | | Etotal =860.887 grad(E)=95.123 E(BOND)=275.638 E(ANGL)=405.546 | | E(IMPR)=120.017 E(VDW )=13.269 E(CDIH)=29.912 E(NOE )=16.505 | ------------------------------------------------------------------------------- --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=1710.830 E(kin)=810.987 temperature=1011.419 | | Etotal =899.842 grad(E)=97.270 E(BOND)=273.244 E(ANGL)=436.577 | | E(IMPR)=111.845 E(VDW )=14.786 E(CDIH)=38.070 E(NOE )=25.321 | ------------------------------------------------------------------------------- --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=1714.646 E(kin)=790.533 temperature=985.909 | | Etotal =924.113 grad(E)=97.551 E(BOND)=292.890 E(ANGL)=456.763 | | E(IMPR)=100.829 E(VDW )=14.866 E(CDIH)=39.745 E(NOE )=19.019 | ------------------------------------------------------------------------------- --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=1697.519 E(kin)=799.922 temperature=997.619 | | Etotal =897.597 grad(E)=98.377 E(BOND)=334.157 E(ANGL)=373.526 | | E(IMPR)=115.108 E(VDW )=15.253 E(CDIH)=36.976 E(NOE )=22.576 | ------------------------------------------------------------------------------- --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=1681.930 E(kin)=798.334 temperature=995.638 | | Etotal =883.596 grad(E)=94.960 E(BOND)=292.602 E(ANGL)=426.860 | | E(IMPR)=100.528 E(VDW )=16.457 E(CDIH)=34.275 E(NOE )=12.875 | ------------------------------------------------------------------------------- --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=1693.790 E(kin)=828.808 temperature=1033.644 | | Etotal =864.982 grad(E)=94.120 E(BOND)=261.038 E(ANGL)=423.990 | | E(IMPR)=101.895 E(VDW )=17.468 E(CDIH)=48.616 E(NOE )=11.976 | ------------------------------------------------------------------------------- --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=1704.710 E(kin)=811.773 temperature=1012.398 | | Etotal =892.937 grad(E)=91.966 E(BOND)=338.671 E(ANGL)=382.140 | | E(IMPR)=88.782 E(VDW )=20.957 E(CDIH)=45.642 E(NOE )=16.745 | ------------------------------------------------------------------------------- --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=1699.033 E(kin)=813.935 temperature=1015.095 | | Etotal =885.098 grad(E)=96.083 E(BOND)=321.047 E(ANGL)=391.589 | | E(IMPR)=97.536 E(VDW )=22.135 E(CDIH)=37.121 E(NOE )=15.670 | ------------------------------------------------------------------------------- --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=1697.697 E(kin)=768.319 temperature=958.205 | | Etotal =929.378 grad(E)=94.391 E(BOND)=299.303 E(ANGL)=455.993 | | E(IMPR)=104.875 E(VDW )=23.225 E(CDIH)=32.307 E(NOE )=13.675 | ------------------------------------------------------------------------------- --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=1699.085 E(kin)=785.947 temperature=980.190 | | Etotal =913.138 grad(E)=95.618 E(BOND)=310.275 E(ANGL)=413.993 | | E(IMPR)=112.081 E(VDW )=24.311 E(CDIH)=32.026 E(NOE )=20.453 | ------------------------------------------------------------------------------- --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=1704.876 E(kin)=807.705 temperature=1007.325 | | Etotal =897.171 grad(E)=95.373 E(BOND)=336.199 E(ANGL)=396.164 | | E(IMPR)=90.036 E(VDW )=22.620 E(CDIH)=37.111 E(NOE )=15.042 | ------------------------------------------------------------------------------- --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=1707.999 E(kin)=771.323 temperature=961.951 | | Etotal =936.676 grad(E)=96.183 E(BOND)=329.848 E(ANGL)=419.518 | | E(IMPR)=107.229 E(VDW )=18.722 E(CDIH)=33.430 E(NOE )=27.929 | ------------------------------------------------------------------------------- --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=1710.648 E(kin)=790.848 temperature=986.302 | | Etotal =919.800 grad(E)=97.558 E(BOND)=346.926 E(ANGL)=399.472 | | E(IMPR)=93.865 E(VDW )=17.613 E(CDIH)=27.803 E(NOE )=34.121 | ------------------------------------------------------------------------------- --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=1717.675 E(kin)=765.420 temperature=954.589 | | Etotal =952.255 grad(E)=97.356 E(BOND)=311.688 E(ANGL)=452.109 | | E(IMPR)=99.598 E(VDW )=17.085 E(CDIH)=35.995 E(NOE )=35.780 | ------------------------------------------------------------------------------- --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=1724.727 E(kin)=790.565 temperature=985.948 | | Etotal =934.162 grad(E)=93.010 E(BOND)=319.086 E(ANGL)=413.641 | | E(IMPR)=105.036 E(VDW )=18.538 E(CDIH)=54.127 E(NOE )=23.735 | ------------------------------------------------------------------------------- --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=1716.860 E(kin)=792.411 temperature=988.251 | | Etotal =924.449 grad(E)=91.299 E(BOND)=307.084 E(ANGL)=409.565 | | E(IMPR)=101.726 E(VDW )=18.307 E(CDIH)=45.941 E(NOE )=41.826 | ------------------------------------------------------------------------------- --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=1700.972 E(kin)=802.362 temperature=1000.661 | | Etotal =898.610 grad(E)=92.796 E(BOND)=268.859 E(ANGL)=415.563 | | E(IMPR)=133.898 E(VDW )=18.193 E(CDIH)=36.943 E(NOE )=25.154 | ------------------------------------------------------------------------------- --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=1724.300 E(kin)=804.129 temperature=1002.865 | | Etotal =920.171 grad(E)=96.456 E(BOND)=317.457 E(ANGL)=412.216 | | E(IMPR)=111.881 E(VDW )=17.534 E(CDIH)=28.201 E(NOE )=32.882 | ------------------------------------------------------------------------------- --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=1703.327 E(kin)=785.253 temperature=979.325 | | Etotal =918.074 grad(E)=95.383 E(BOND)=322.115 E(ANGL)=405.556 | | E(IMPR)=94.433 E(VDW )=17.043 E(CDIH)=46.173 E(NOE )=32.754 | ------------------------------------------------------------------------------- --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=1706.033 E(kin)=821.767 temperature=1024.863 | | Etotal =884.265 grad(E)=93.963 E(BOND)=310.228 E(ANGL)=386.048 | | E(IMPR)=107.586 E(VDW )=15.503 E(CDIH)=40.546 E(NOE )=24.354 | ------------------------------------------------------------------------------- --------------- step= 1950 at 9.75000 ps -------------------------------- | E(kin)+E(total)=1693.936 E(kin)=806.755 temperature=1006.141 | | Etotal =887.181 grad(E)=94.186 E(BOND)=289.772 E(ANGL)=399.683 | | E(IMPR)=116.104 E(VDW )=14.938 E(CDIH)=43.843 E(NOE )=22.840 | ------------------------------------------------------------------------------- --------------- step= 2000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=1708.092 E(kin)=799.628 temperature=997.251 | | Etotal =908.465 grad(E)=97.212 E(BOND)=289.095 E(ANGL)=437.674 | | E(IMPR)=106.523 E(VDW )=15.225 E(CDIH)=38.006 E(NOE )=21.942 | ------------------------------------------------------------------------------- --------------- step= 2050 at 10.25000 ps -------------------------------- | E(kin)+E(total)=1688.663 E(kin)=781.428 temperature=974.554 | | Etotal =907.234 grad(E)=92.654 E(BOND)=302.075 E(ANGL)=411.236 | | E(IMPR)=104.165 E(VDW )=14.324 E(CDIH)=40.411 E(NOE )=35.024 | ------------------------------------------------------------------------------- --------------- step= 2100 at 10.50000 ps -------------------------------- | E(kin)+E(total)=1723.962 E(kin)=776.813 temperature=968.798 | | Etotal =947.149 grad(E)=100.059 E(BOND)=311.820 E(ANGL)=437.570 | | E(IMPR)=115.371 E(VDW )=15.053 E(CDIH)=43.549 E(NOE )=23.786 | ------------------------------------------------------------------------------- --------------- step= 2150 at 10.75000 ps -------------------------------- | E(kin)+E(total)=1721.223 E(kin)=821.662 temperature=1024.732 | | Etotal =899.560 grad(E)=94.169 E(BOND)=328.645 E(ANGL)=381.596 | | E(IMPR)=104.914 E(VDW )=16.017 E(CDIH)=40.521 E(NOE )=27.867 | ------------------------------------------------------------------------------- --------------- step= 2200 at 11.00000 ps -------------------------------- | E(kin)+E(total)=1701.615 E(kin)=809.272 temperature=1009.279 | | Etotal =892.344 grad(E)=95.277 E(BOND)=272.886 E(ANGL)=434.924 | | E(IMPR)=98.204 E(VDW )=16.291 E(CDIH)=37.607 E(NOE )=32.432 | ------------------------------------------------------------------------------- --------------- step= 2250 at 11.25000 ps -------------------------------- | E(kin)+E(total)=1696.117 E(kin)=809.695 temperature=1009.807 | | Etotal =886.423 grad(E)=98.146 E(BOND)=287.699 E(ANGL)=416.182 | | E(IMPR)=116.612 E(VDW )=16.645 E(CDIH)=31.294 E(NOE )=17.990 | ------------------------------------------------------------------------------- --------------- step= 2300 at 11.50000 ps -------------------------------- | E(kin)+E(total)=1702.085 E(kin)=844.158 temperature=1052.787 | | Etotal =857.928 grad(E)=94.947 E(BOND)=295.198 E(ANGL)=389.308 | | E(IMPR)=97.296 E(VDW )=17.975 E(CDIH)=31.313 E(NOE )=26.837 | ------------------------------------------------------------------------------- --------------- step= 2350 at 11.75000 ps -------------------------------- | E(kin)+E(total)=1710.659 E(kin)=836.003 temperature=1042.617 | | Etotal =874.656 grad(E)=91.686 E(BOND)=280.637 E(ANGL)=394.764 | | E(IMPR)=118.526 E(VDW )=19.408 E(CDIH)=28.733 E(NOE )=32.587 | ------------------------------------------------------------------------------- --------------- step= 2400 at 12.00000 ps -------------------------------- | E(kin)+E(total)=1709.766 E(kin)=810.623 temperature=1010.964 | | Etotal =899.143 grad(E)=94.458 E(BOND)=303.965 E(ANGL)=427.306 | | E(IMPR)=95.589 E(VDW )=19.892 E(CDIH)=29.304 E(NOE )=23.087 | ------------------------------------------------------------------------------- --------------- step= 2450 at 12.25000 ps -------------------------------- | E(kin)+E(total)=1693.203 E(kin)=841.911 temperature=1049.985 | | Etotal =851.292 grad(E)=90.614 E(BOND)=300.967 E(ANGL)=394.547 | | E(IMPR)=74.345 E(VDW )=21.556 E(CDIH)=31.682 E(NOE )=28.195 | ------------------------------------------------------------------------------- --------------- step= 2500 at 12.50000 ps -------------------------------- | E(kin)+E(total)=1714.598 E(kin)=790.635 temperature=986.036 | | Etotal =923.964 grad(E)=98.274 E(BOND)=331.457 E(ANGL)=389.738 | | E(IMPR)=114.887 E(VDW )=21.876 E(CDIH)=30.277 E(NOE )=35.729 | ------------------------------------------------------------------------------- --------------- step= 2550 at 12.75000 ps -------------------------------- | E(kin)+E(total)=1691.858 E(kin)=782.847 temperature=976.323 | | Etotal =909.011 grad(E)=96.004 E(BOND)=311.538 E(ANGL)=419.308 | | E(IMPR)=111.698 E(VDW )=22.153 E(CDIH)=27.583 E(NOE )=16.732 | ------------------------------------------------------------------------------- --------------- step= 2600 at 13.00000 ps -------------------------------- | E(kin)+E(total)=1724.856 E(kin)=798.968 temperature=996.429 | | Etotal =925.887 grad(E)=101.439 E(BOND)=333.634 E(ANGL)=390.837 | | E(IMPR)=128.593 E(VDW )=21.484 E(CDIH)=29.573 E(NOE )=21.767 | ------------------------------------------------------------------------------- --------------- step= 2650 at 13.25000 ps -------------------------------- | E(kin)+E(total)=1708.667 E(kin)=812.213 temperature=1012.947 | | Etotal =896.453 grad(E)=95.706 E(BOND)=296.773 E(ANGL)=409.905 | | E(IMPR)=121.114 E(VDW )=20.886 E(CDIH)=31.046 E(NOE )=16.730 | ------------------------------------------------------------------------------- --------------- step= 2700 at 13.50000 ps -------------------------------- | E(kin)+E(total)=1708.928 E(kin)=754.719 temperature=941.244 | | Etotal =954.209 grad(E)=99.482 E(BOND)=326.772 E(ANGL)=418.674 | | E(IMPR)=128.056 E(VDW )=21.074 E(CDIH)=39.171 E(NOE )=20.461 | ------------------------------------------------------------------------------- --------------- step= 2750 at 13.75000 ps -------------------------------- | E(kin)+E(total)=1692.967 E(kin)=834.148 temperature=1040.303 | | Etotal =858.820 grad(E)=96.528 E(BOND)=272.733 E(ANGL)=400.647 | | E(IMPR)=118.677 E(VDW )=18.654 E(CDIH)=36.625 E(NOE )=11.484 | ------------------------------------------------------------------------------- --------------- step= 2800 at 14.00000 ps -------------------------------- | E(kin)+E(total)=1685.096 E(kin)=836.934 temperature=1043.778 | | Etotal =848.162 grad(E)=93.202 E(BOND)=269.923 E(ANGL)=388.551 | | E(IMPR)=116.325 E(VDW )=18.923 E(CDIH)=36.709 E(NOE )=17.731 | ------------------------------------------------------------------------------- --------------- step= 2850 at 14.25000 ps -------------------------------- | E(kin)+E(total)=1696.305 E(kin)=757.397 temperature=944.583 | | Etotal =938.908 grad(E)=103.090 E(BOND)=311.986 E(ANGL)=435.538 | | E(IMPR)=117.403 E(VDW )=17.775 E(CDIH)=38.015 E(NOE )=18.190 | ------------------------------------------------------------------------------- --------------- step= 2900 at 14.50000 ps -------------------------------- | E(kin)+E(total)=1698.070 E(kin)=810.837 temperature=1011.231 | | Etotal =887.233 grad(E)=99.107 E(BOND)=301.429 E(ANGL)=420.967 | | E(IMPR)=97.341 E(VDW )=16.987 E(CDIH)=34.997 E(NOE )=15.513 | ------------------------------------------------------------------------------- --------------- step= 2950 at 14.75000 ps -------------------------------- | E(kin)+E(total)=1711.203 E(kin)=797.712 temperature=994.862 | | Etotal =913.491 grad(E)=97.497 E(BOND)=276.890 E(ANGL)=415.409 | | E(IMPR)=140.203 E(VDW )=17.250 E(CDIH)=38.073 E(NOE )=25.665 | ------------------------------------------------------------------------------- --------------- step= 3000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=1724.652 E(kin)=817.455 temperature=1019.485 | | Etotal =907.197 grad(E)=94.167 E(BOND)=353.817 E(ANGL)=369.213 | | E(IMPR)=96.265 E(VDW )=18.252 E(CDIH)=48.338 E(NOE )=21.313 | ------------------------------------------------------------------------------- --------------- step= 3050 at 15.25000 ps -------------------------------- | E(kin)+E(total)=1719.205 E(kin)=808.522 temperature=1008.343 | | Etotal =910.683 grad(E)=95.983 E(BOND)=348.754 E(ANGL)=378.857 | | E(IMPR)=103.413 E(VDW )=18.003 E(CDIH)=41.371 E(NOE )=20.284 | ------------------------------------------------------------------------------- --------------- step= 3100 at 15.50000 ps -------------------------------- | E(kin)+E(total)=1718.193 E(kin)=778.866 temperature=971.359 | | Etotal =939.326 grad(E)=97.688 E(BOND)=286.265 E(ANGL)=458.779 | | E(IMPR)=107.140 E(VDW )=18.588 E(CDIH)=46.451 E(NOE )=22.104 | ------------------------------------------------------------------------------- --------------- step= 3150 at 15.75000 ps -------------------------------- | E(kin)+E(total)=1697.717 E(kin)=857.231 temperature=1069.091 | | Etotal =840.487 grad(E)=91.894 E(BOND)=279.012 E(ANGL)=381.449 | | E(IMPR)=89.262 E(VDW )=18.462 E(CDIH)=47.421 E(NOE )=24.880 | ------------------------------------------------------------------------------- --------------- step= 3200 at 16.00000 ps -------------------------------- | E(kin)+E(total)=1697.976 E(kin)=772.075 temperature=962.889 | | Etotal =925.901 grad(E)=94.095 E(BOND)=313.781 E(ANGL)=400.351 | | E(IMPR)=128.659 E(VDW )=18.088 E(CDIH)=40.393 E(NOE )=24.629 | ------------------------------------------------------------------------------- --------------- step= 3250 at 16.25000 ps -------------------------------- | E(kin)+E(total)=1719.002 E(kin)=802.454 temperature=1000.777 | | Etotal =916.547 grad(E)=96.849 E(BOND)=300.486 E(ANGL)=427.109 | | E(IMPR)=115.051 E(VDW )=18.444 E(CDIH)=38.649 E(NOE )=16.808 | ------------------------------------------------------------------------------- --------------- step= 3300 at 16.50000 ps -------------------------------- | E(kin)+E(total)=1693.290 E(kin)=810.704 temperature=1011.066 | | Etotal =882.585 grad(E)=92.933 E(BOND)=313.545 E(ANGL)=378.919 | | E(IMPR)=116.214 E(VDW )=18.109 E(CDIH)=29.642 E(NOE )=26.157 | ------------------------------------------------------------------------------- --------------- step= 3350 at 16.75000 ps -------------------------------- | E(kin)+E(total)=1726.813 E(kin)=824.127 temperature=1027.806 | | Etotal =902.686 grad(E)=97.013 E(BOND)=314.381 E(ANGL)=386.106 | | E(IMPR)=121.225 E(VDW )=18.887 E(CDIH)=33.785 E(NOE )=28.302 | ------------------------------------------------------------------------------- --------------- step= 3400 at 17.00000 ps -------------------------------- | E(kin)+E(total)=1703.890 E(kin)=812.579 temperature=1013.404 | | Etotal =891.311 grad(E)=94.960 E(BOND)=304.649 E(ANGL)=424.837 | | E(IMPR)=87.576 E(VDW )=19.222 E(CDIH)=28.065 E(NOE )=26.962 | ------------------------------------------------------------------------------- --------------- step= 3450 at 17.25000 ps -------------------------------- | E(kin)+E(total)=1695.555 E(kin)=789.750 temperature=984.933 | | Etotal =905.805 grad(E)=94.495 E(BOND)=279.656 E(ANGL)=446.782 | | E(IMPR)=112.733 E(VDW )=18.312 E(CDIH)=28.966 E(NOE )=19.357 | ------------------------------------------------------------------------------- --------------- step= 3500 at 17.50000 ps -------------------------------- | E(kin)+E(total)=1704.783 E(kin)=762.886 temperature=951.429 | | Etotal =941.897 grad(E)=99.220 E(BOND)=325.580 E(ANGL)=416.232 | | E(IMPR)=120.914 E(VDW )=17.762 E(CDIH)=33.928 E(NOE )=27.480 | ------------------------------------------------------------------------------- --------------- step= 3550 at 17.75000 ps -------------------------------- | E(kin)+E(total)=1692.623 E(kin)=832.016 temperature=1037.644 | | Etotal =860.607 grad(E)=91.986 E(BOND)=260.126 E(ANGL)=414.751 | | E(IMPR)=117.835 E(VDW )=17.608 E(CDIH)=31.466 E(NOE )=18.823 | ------------------------------------------------------------------------------- --------------- step= 3600 at 18.00000 ps -------------------------------- | E(kin)+E(total)=1701.689 E(kin)=822.923 temperature=1026.304 | | Etotal =878.766 grad(E)=95.635 E(BOND)=310.308 E(ANGL)=401.881 | | E(IMPR)=93.909 E(VDW )=17.937 E(CDIH)=35.828 E(NOE )=18.902 | ------------------------------------------------------------------------------- --------------- step= 3650 at 18.25000 ps -------------------------------- | E(kin)+E(total)=1717.966 E(kin)=794.380 temperature=990.706 | | Etotal =923.586 grad(E)=98.842 E(BOND)=310.832 E(ANGL)=414.040 | | E(IMPR)=113.920 E(VDW )=17.851 E(CDIH)=29.549 E(NOE )=37.394 | ------------------------------------------------------------------------------- --------------- step= 3700 at 18.50000 ps -------------------------------- | E(kin)+E(total)=1702.513 E(kin)=752.051 temperature=937.916 | | Etotal =950.462 grad(E)=97.739 E(BOND)=307.051 E(ANGL)=451.390 | | E(IMPR)=111.339 E(VDW )=18.131 E(CDIH)=32.179 E(NOE )=30.372 | ------------------------------------------------------------------------------- --------------- step= 3750 at 18.75000 ps -------------------------------- | E(kin)+E(total)=1710.741 E(kin)=781.498 temperature=974.641 | | Etotal =929.243 grad(E)=94.973 E(BOND)=330.931 E(ANGL)=399.033 | | E(IMPR)=111.671 E(VDW )=18.926 E(CDIH)=39.733 E(NOE )=28.951 | ------------------------------------------------------------------------------- --------------- step= 3800 at 19.00000 ps -------------------------------- | E(kin)+E(total)=1694.441 E(kin)=838.416 temperature=1045.627 | | Etotal =856.024 grad(E)=93.501 E(BOND)=278.045 E(ANGL)=398.850 | | E(IMPR)=109.068 E(VDW )=19.071 E(CDIH)=35.259 E(NOE )=15.732 | ------------------------------------------------------------------------------- --------------- step= 3850 at 19.25000 ps -------------------------------- | E(kin)+E(total)=1725.752 E(kin)=792.518 temperature=988.385 | | Etotal =933.233 grad(E)=100.334 E(BOND)=340.840 E(ANGL)=398.103 | | E(IMPR)=112.297 E(VDW )=19.997 E(CDIH)=31.936 E(NOE )=30.060 | ------------------------------------------------------------------------------- --------------- step= 3900 at 19.50000 ps -------------------------------- | E(kin)+E(total)=1692.754 E(kin)=819.422 temperature=1021.938 | | Etotal =873.332 grad(E)=94.656 E(BOND)=284.406 E(ANGL)=420.788 | | E(IMPR)=91.374 E(VDW )=19.799 E(CDIH)=33.643 E(NOE )=23.323 | ------------------------------------------------------------------------------- --------------- step= 3950 at 19.75000 ps -------------------------------- | E(kin)+E(total)=1708.230 E(kin)=799.039 temperature=996.518 | | Etotal =909.191 grad(E)=96.543 E(BOND)=288.925 E(ANGL)=426.439 | | E(IMPR)=113.251 E(VDW )=19.838 E(CDIH)=24.803 E(NOE )=35.935 | ------------------------------------------------------------------------------- --------------- step= 4000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=1700.635 E(kin)=804.279 temperature=1003.053 | | Etotal =896.356 grad(E)=96.230 E(BOND)=279.544 E(ANGL)=425.658 | | E(IMPR)=113.699 E(VDW )=21.386 E(CDIH)=33.038 E(NOE )=23.031 | ------------------------------------------------------------------------------- --------------- step= 4050 at 20.25000 ps -------------------------------- | E(kin)+E(total)=1691.138 E(kin)=789.461 temperature=984.572 | | Etotal =901.677 grad(E)=94.546 E(BOND)=341.745 E(ANGL)=366.862 | | E(IMPR)=114.252 E(VDW )=22.813 E(CDIH)=27.876 E(NOE )=28.130 | ------------------------------------------------------------------------------- --------------- step= 4100 at 20.50000 ps -------------------------------- | E(kin)+E(total)=1696.380 E(kin)=800.651 temperature=998.527 | | Etotal =895.730 grad(E)=95.281 E(BOND)=282.393 E(ANGL)=424.839 | | E(IMPR)=107.933 E(VDW )=23.575 E(CDIH)=31.854 E(NOE )=25.136 | ------------------------------------------------------------------------------- --------------- step= 4150 at 20.75000 ps -------------------------------- | E(kin)+E(total)=1710.130 E(kin)=773.287 temperature=964.401 | | Etotal =936.843 grad(E)=97.436 E(BOND)=309.656 E(ANGL)=438.700 | | E(IMPR)=106.283 E(VDW )=23.880 E(CDIH)=38.092 E(NOE )=20.232 | ------------------------------------------------------------------------------- --------------- step= 4200 at 21.00000 ps -------------------------------- | E(kin)+E(total)=1703.457 E(kin)=785.875 temperature=980.100 | | Etotal =917.582 grad(E)=93.156 E(BOND)=326.170 E(ANGL)=395.018 | | E(IMPR)=108.704 E(VDW )=24.815 E(CDIH)=40.103 E(NOE )=22.771 | ------------------------------------------------------------------------------- --------------- step= 4250 at 21.25000 ps -------------------------------- | E(kin)+E(total)=1697.455 E(kin)=800.046 temperature=997.773 | | Etotal =897.409 grad(E)=94.936 E(BOND)=340.054 E(ANGL)=374.229 | | E(IMPR)=98.121 E(VDW )=21.959 E(CDIH)=43.841 E(NOE )=19.205 | ------------------------------------------------------------------------------- --------------- step= 4300 at 21.50000 ps -------------------------------- | E(kin)+E(total)=1691.625 E(kin)=814.525 temperature=1015.831 | | Etotal =877.100 grad(E)=95.272 E(BOND)=299.353 E(ANGL)=403.328 | | E(IMPR)=105.822 E(VDW )=21.258 E(CDIH)=31.004 E(NOE )=16.333 | ------------------------------------------------------------------------------- --------------- step= 4350 at 21.75000 ps -------------------------------- | E(kin)+E(total)=1684.449 E(kin)=810.063 temperature=1010.266 | | Etotal =874.386 grad(E)=89.610 E(BOND)=249.909 E(ANGL)=453.231 | | E(IMPR)=96.938 E(VDW )=21.527 E(CDIH)=32.833 E(NOE )=19.946 | ------------------------------------------------------------------------------- --------------- step= 4400 at 22.00000 ps -------------------------------- | E(kin)+E(total)=1708.430 E(kin)=808.908 temperature=1008.826 | | Etotal =899.522 grad(E)=93.074 E(BOND)=288.076 E(ANGL)=426.329 | | E(IMPR)=109.192 E(VDW )=21.364 E(CDIH)=32.520 E(NOE )=22.040 | ------------------------------------------------------------------------------- --------------- step= 4450 at 22.25000 ps -------------------------------- | E(kin)+E(total)=1712.941 E(kin)=800.652 temperature=998.529 | | Etotal =912.288 grad(E)=97.812 E(BOND)=308.559 E(ANGL)=439.526 | | E(IMPR)=99.449 E(VDW )=20.229 E(CDIH)=30.130 E(NOE )=14.396 | ------------------------------------------------------------------------------- --------------- step= 4500 at 22.50000 ps -------------------------------- | E(kin)+E(total)=1684.525 E(kin)=867.955 temperature=1082.466 | | Etotal =816.569 grad(E)=91.981 E(BOND)=272.706 E(ANGL)=358.302 | | E(IMPR)=110.959 E(VDW )=21.610 E(CDIH)=32.528 E(NOE )=20.464 | ------------------------------------------------------------------------------- --------------- step= 4550 at 22.75000 ps -------------------------------- | E(kin)+E(total)=1693.945 E(kin)=795.422 temperature=992.007 | | Etotal =898.523 grad(E)=98.411 E(BOND)=305.624 E(ANGL)=409.660 | | E(IMPR)=117.127 E(VDW )=23.232 E(CDIH)=26.323 E(NOE )=16.558 | ------------------------------------------------------------------------------- --------------- step= 4600 at 23.00000 ps -------------------------------- | E(kin)+E(total)=1690.932 E(kin)=815.910 temperature=1017.558 | | Etotal =875.022 grad(E)=96.067 E(BOND)=291.794 E(ANGL)=383.169 | | E(IMPR)=121.596 E(VDW )=23.502 E(CDIH)=25.722 E(NOE )=29.239 | ------------------------------------------------------------------------------- --------------- step= 4650 at 23.25000 ps -------------------------------- | E(kin)+E(total)=1706.590 E(kin)=759.580 temperature=947.307 | | Etotal =947.010 grad(E)=99.797 E(BOND)=304.649 E(ANGL)=449.305 | | E(IMPR)=116.618 E(VDW )=23.272 E(CDIH)=31.705 E(NOE )=21.459 | ------------------------------------------------------------------------------- --------------- step= 4700 at 23.50000 ps -------------------------------- | E(kin)+E(total)=1722.029 E(kin)=803.925 temperature=1002.611 | | Etotal =918.104 grad(E)=96.427 E(BOND)=299.365 E(ANGL)=432.740 | | E(IMPR)=112.236 E(VDW )=21.639 E(CDIH)=25.363 E(NOE )=26.760 | ------------------------------------------------------------------------------- --------------- step= 4750 at 23.75000 ps -------------------------------- | E(kin)+E(total)=1724.008 E(kin)=811.677 temperature=1012.278 | | Etotal =912.332 grad(E)=94.831 E(BOND)=297.105 E(ANGL)=444.785 | | E(IMPR)=90.807 E(VDW )=20.718 E(CDIH)=24.811 E(NOE )=34.108 | ------------------------------------------------------------------------------- --------------- step= 4800 at 24.00000 ps -------------------------------- | E(kin)+E(total)=1713.901 E(kin)=873.942 temperature=1089.933 | | Etotal =839.958 grad(E)=88.589 E(BOND)=306.801 E(ANGL)=358.952 | | E(IMPR)=98.622 E(VDW )=18.965 E(CDIH)=31.312 E(NOE )=25.307 | ------------------------------------------------------------------------------- --------------- step= 4850 at 24.25000 ps -------------------------------- | E(kin)+E(total)=1683.019 E(kin)=865.220 temperature=1079.055 | | Etotal =817.798 grad(E)=94.211 E(BOND)=291.738 E(ANGL)=353.886 | | E(IMPR)=103.753 E(VDW )=19.142 E(CDIH)=27.132 E(NOE )=22.146 | ------------------------------------------------------------------------------- --------------- step= 4900 at 24.50000 ps -------------------------------- | E(kin)+E(total)=1677.529 E(kin)=861.415 temperature=1074.309 | | Etotal =816.113 grad(E)=90.990 E(BOND)=290.168 E(ANGL)=368.321 | | E(IMPR)=80.312 E(VDW )=19.266 E(CDIH)=24.705 E(NOE )=33.341 | ------------------------------------------------------------------------------- --------------- step= 4950 at 24.75000 ps -------------------------------- | E(kin)+E(total)=1662.291 E(kin)=802.466 temperature=1000.791 | | Etotal =859.825 grad(E)=90.725 E(BOND)=252.610 E(ANGL)=438.253 | | E(IMPR)=100.662 E(VDW )=20.006 E(CDIH)=25.853 E(NOE )=22.441 | ------------------------------------------------------------------------------- --------------- step= 5000 at 25.00000 ps -------------------------------- | E(kin)+E(total)=1713.980 E(kin)=765.980 temperature=955.288 | | Etotal =948.000 grad(E)=100.707 E(BOND)=327.680 E(ANGL)=428.202 | | E(IMPR)=110.916 E(VDW )=19.313 E(CDIH)=34.283 E(NOE )=27.607 | ------------------------------------------------------------------------------- --------------- step= 5050 at 25.25000 ps -------------------------------- | E(kin)+E(total)=1677.548 E(kin)=811.788 temperature=1012.417 | | Etotal =865.760 grad(E)=94.843 E(BOND)=298.169 E(ANGL)=392.992 | | E(IMPR)=104.780 E(VDW )=19.050 E(CDIH)=36.424 E(NOE )=14.344 | ------------------------------------------------------------------------------- --------------- step= 5100 at 25.50000 ps -------------------------------- | E(kin)+E(total)=1676.216 E(kin)=788.748 temperature=983.683 | | Etotal =887.468 grad(E)=94.723 E(BOND)=275.813 E(ANGL)=434.501 | | E(IMPR)=110.936 E(VDW )=18.103 E(CDIH)=34.654 E(NOE )=13.461 | ------------------------------------------------------------------------------- --------------- step= 5150 at 25.75000 ps -------------------------------- | E(kin)+E(total)=1666.532 E(kin)=792.507 temperature=988.370 | | Etotal =874.025 grad(E)=92.110 E(BOND)=286.332 E(ANGL)=410.049 | | E(IMPR)=101.388 E(VDW )=19.417 E(CDIH)=42.184 E(NOE )=14.655 | ------------------------------------------------------------------------------- --------------- step= 5200 at 26.00000 ps -------------------------------- | E(kin)+E(total)=1677.501 E(kin)=811.939 temperature=1012.605 | | Etotal =865.562 grad(E)=88.485 E(BOND)=280.146 E(ANGL)=422.375 | | E(IMPR)=87.012 E(VDW )=19.676 E(CDIH)=38.297 E(NOE )=18.056 | ------------------------------------------------------------------------------- --------------- step= 5250 at 26.25000 ps -------------------------------- | E(kin)+E(total)=1673.674 E(kin)=781.946 temperature=975.200 | | Etotal =891.727 grad(E)=94.842 E(BOND)=275.015 E(ANGL)=437.897 | | E(IMPR)=106.017 E(VDW )=19.307 E(CDIH)=35.906 E(NOE )=17.586 | ------------------------------------------------------------------------------- --------------- step= 5300 at 26.50000 ps -------------------------------- | E(kin)+E(total)=1695.965 E(kin)=790.330 temperature=985.656 | | Etotal =905.635 grad(E)=96.294 E(BOND)=282.163 E(ANGL)=426.418 | | E(IMPR)=111.870 E(VDW )=21.516 E(CDIH)=49.075 E(NOE )=14.592 | ------------------------------------------------------------------------------- --------------- step= 5350 at 26.75000 ps -------------------------------- | E(kin)+E(total)=1696.443 E(kin)=778.373 temperature=970.744 | | Etotal =918.070 grad(E)=94.229 E(BOND)=306.125 E(ANGL)=423.414 | | E(IMPR)=110.274 E(VDW )=21.286 E(CDIH)=42.064 E(NOE )=14.906 | ------------------------------------------------------------------------------- --------------- step= 5400 at 27.00000 ps -------------------------------- | E(kin)+E(total)=1693.612 E(kin)=775.609 temperature=967.296 | | Etotal =918.003 grad(E)=93.956 E(BOND)=300.510 E(ANGL)=425.457 | | E(IMPR)=113.323 E(VDW )=20.383 E(CDIH)=36.582 E(NOE )=21.748 | ------------------------------------------------------------------------------- --------------- step= 5450 at 27.25000 ps -------------------------------- | E(kin)+E(total)=1670.552 E(kin)=793.520 temperature=989.635 | | Etotal =877.032 grad(E)=95.264 E(BOND)=261.028 E(ANGL)=423.845 | | E(IMPR)=116.514 E(VDW )=19.089 E(CDIH)=35.024 E(NOE )=21.533 | ------------------------------------------------------------------------------- --------------- step= 5500 at 27.50000 ps -------------------------------- | E(kin)+E(total)=1682.756 E(kin)=822.674 temperature=1025.994 | | Etotal =860.081 grad(E)=91.501 E(BOND)=274.190 E(ANGL)=392.839 | | E(IMPR)=119.975 E(VDW )=18.758 E(CDIH)=32.615 E(NOE )=21.705 | ------------------------------------------------------------------------------- --------------- step= 5550 at 27.75000 ps -------------------------------- | E(kin)+E(total)=1688.583 E(kin)=713.983 temperature=890.440 | | Etotal =974.600 grad(E)=98.083 E(BOND)=316.403 E(ANGL)=457.852 | | E(IMPR)=113.092 E(VDW )=18.471 E(CDIH)=35.293 E(NOE )=33.488 | ------------------------------------------------------------------------------- --------------- step= 5600 at 28.00000 ps -------------------------------- | E(kin)+E(total)=1678.791 E(kin)=786.614 temperature=981.021 | | Etotal =892.177 grad(E)=96.886 E(BOND)=258.703 E(ANGL)=468.564 | | E(IMPR)=104.822 E(VDW )=16.467 E(CDIH)=27.689 E(NOE )=15.932 | ------------------------------------------------------------------------------- --------------- step= 5650 at 28.25000 ps -------------------------------- | E(kin)+E(total)=1710.952 E(kin)=830.743 temperature=1036.057 | | Etotal =880.209 grad(E)=93.996 E(BOND)=287.710 E(ANGL)=420.823 | | E(IMPR)=112.933 E(VDW )=17.119 E(CDIH)=26.173 E(NOE )=15.452 | ------------------------------------------------------------------------------- --------------- step= 5700 at 28.50000 ps -------------------------------- | E(kin)+E(total)=1693.188 E(kin)=813.478 temperature=1014.525 | | Etotal =879.710 grad(E)=97.728 E(BOND)=291.419 E(ANGL)=419.610 | | E(IMPR)=100.583 E(VDW )=16.623 E(CDIH)=30.118 E(NOE )=21.356 | ------------------------------------------------------------------------------- --------------- step= 5750 at 28.75000 ps -------------------------------- | E(kin)+E(total)=1687.124 E(kin)=770.175 temperature=960.519 | | Etotal =916.950 grad(E)=96.969 E(BOND)=308.859 E(ANGL)=427.817 | | E(IMPR)=107.338 E(VDW )=17.511 E(CDIH)=39.180 E(NOE )=16.244 | ------------------------------------------------------------------------------- --------------- step= 5800 at 29.00000 ps -------------------------------- | E(kin)+E(total)=1720.688 E(kin)=789.706 temperature=984.878 | | Etotal =930.982 grad(E)=93.760 E(BOND)=275.480 E(ANGL)=440.200 | | E(IMPR)=117.734 E(VDW )=17.519 E(CDIH)=46.570 E(NOE )=33.479 | ------------------------------------------------------------------------------- --------------- step= 5850 at 29.25000 ps -------------------------------- | E(kin)+E(total)=1698.135 E(kin)=827.246 temperature=1031.695 | | Etotal =870.890 grad(E)=94.666 E(BOND)=265.006 E(ANGL)=422.188 | | E(IMPR)=115.140 E(VDW )=18.147 E(CDIH)=32.251 E(NOE )=18.157 | ------------------------------------------------------------------------------- --------------- step= 5900 at 29.50000 ps -------------------------------- | E(kin)+E(total)=1698.902 E(kin)=774.331 temperature=965.703 | | Etotal =924.571 grad(E)=95.883 E(BOND)=319.155 E(ANGL)=413.080 | | E(IMPR)=110.814 E(VDW )=16.863 E(CDIH)=39.725 E(NOE )=24.934 | ------------------------------------------------------------------------------- --------------- step= 5950 at 29.75000 ps -------------------------------- | E(kin)+E(total)=1693.847 E(kin)=798.449 temperature=995.781 | | Etotal =895.398 grad(E)=96.321 E(BOND)=285.753 E(ANGL)=426.505 | | E(IMPR)=111.320 E(VDW )=17.352 E(CDIH)=36.939 E(NOE )=17.529 | ------------------------------------------------------------------------------- --------------- step= 6000 at 30.00000 ps -------------------------------- | E(kin)+E(total)=1701.112 E(kin)=784.781 temperature=978.735 | | Etotal =916.331 grad(E)=97.320 E(BOND)=313.558 E(ANGL)=400.249 | | E(IMPR)=117.475 E(VDW )=16.487 E(CDIH)=41.634 E(NOE )=26.927 | ------------------------------------------------------------------------------- --------------- step= 6050 at 30.25000 ps -------------------------------- | E(kin)+E(total)=1722.533 E(kin)=758.273 temperature=945.676 | | Etotal =964.261 grad(E)=99.132 E(BOND)=329.013 E(ANGL)=428.371 | | E(IMPR)=111.549 E(VDW )=15.109 E(CDIH)=44.801 E(NOE )=35.417 | ------------------------------------------------------------------------------- --------------- step= 6100 at 30.50000 ps -------------------------------- | E(kin)+E(total)=1696.116 E(kin)=811.926 temperature=1012.589 | | Etotal =884.190 grad(E)=100.060 E(BOND)=286.231 E(ANGL)=402.739 | | E(IMPR)=115.613 E(VDW )=15.795 E(CDIH)=35.096 E(NOE )=28.716 | ------------------------------------------------------------------------------- --------------- step= 6150 at 30.75000 ps -------------------------------- | E(kin)+E(total)=1721.060 E(kin)=802.970 temperature=1001.420 | | Etotal =918.089 grad(E)=98.391 E(BOND)=289.588 E(ANGL)=419.688 | | E(IMPR)=125.197 E(VDW )=17.883 E(CDIH)=43.081 E(NOE )=22.652 | ------------------------------------------------------------------------------- --------------- step= 6200 at 31.00000 ps -------------------------------- | E(kin)+E(total)=1749.603 E(kin)=777.305 temperature=969.412 | | Etotal =972.298 grad(E)=105.667 E(BOND)=291.435 E(ANGL)=463.744 | | E(IMPR)=124.174 E(VDW )=17.379 E(CDIH)=52.812 E(NOE )=22.755 | ------------------------------------------------------------------------------- --------------- step= 6250 at 31.25000 ps -------------------------------- | E(kin)+E(total)=1711.176 E(kin)=784.577 temperature=978.480 | | Etotal =926.600 grad(E)=101.388 E(BOND)=276.121 E(ANGL)=410.940 | | E(IMPR)=160.461 E(VDW )=17.681 E(CDIH)=38.521 E(NOE )=22.876 | ------------------------------------------------------------------------------- --------------- step= 6300 at 31.50000 ps -------------------------------- | E(kin)+E(total)=1715.775 E(kin)=829.309 temperature=1034.268 | | Etotal =886.466 grad(E)=102.848 E(BOND)=265.398 E(ANGL)=406.802 | | E(IMPR)=135.512 E(VDW )=16.477 E(CDIH)=37.576 E(NOE )=24.702 | ------------------------------------------------------------------------------- --------------- step= 6350 at 31.75000 ps -------------------------------- | E(kin)+E(total)=1707.263 E(kin)=769.000 temperature=959.055 | | Etotal =938.263 grad(E)=102.325 E(BOND)=297.288 E(ANGL)=439.608 | | E(IMPR)=110.031 E(VDW )=16.955 E(CDIH)=50.496 E(NOE )=23.885 | ------------------------------------------------------------------------------- --------------- step= 6400 at 32.00000 ps -------------------------------- | E(kin)+E(total)=1711.472 E(kin)=824.649 temperature=1028.457 | | Etotal =886.823 grad(E)=101.841 E(BOND)=297.532 E(ANGL)=388.375 | | E(IMPR)=121.225 E(VDW )=16.906 E(CDIH)=42.523 E(NOE )=20.261 | ------------------------------------------------------------------------------- --------------- step= 6450 at 32.25000 ps -------------------------------- | E(kin)+E(total)=1707.131 E(kin)=803.085 temperature=1001.563 | | Etotal =904.046 grad(E)=100.546 E(BOND)=246.826 E(ANGL)=466.598 | | E(IMPR)=126.308 E(VDW )=15.974 E(CDIH)=32.761 E(NOE )=15.579 | ------------------------------------------------------------------------------- --------------- step= 6500 at 32.50000 ps -------------------------------- | E(kin)+E(total)=1677.265 E(kin)=822.981 temperature=1026.376 | | Etotal =854.285 grad(E)=95.654 E(BOND)=254.472 E(ANGL)=442.861 | | E(IMPR)=91.683 E(VDW )=15.735 E(CDIH)=23.642 E(NOE )=25.891 | ------------------------------------------------------------------------------- --------------- step= 6550 at 32.75000 ps -------------------------------- | E(kin)+E(total)=1667.602 E(kin)=814.092 temperature=1015.291 | | Etotal =853.510 grad(E)=95.633 E(BOND)=272.417 E(ANGL)=410.774 | | E(IMPR)=95.739 E(VDW )=16.289 E(CDIH)=32.350 E(NOE )=25.941 | ------------------------------------------------------------------------------- --------------- step= 6600 at 33.00000 ps -------------------------------- | E(kin)+E(total)=1695.848 E(kin)=783.893 temperature=977.629 | | Etotal =911.955 grad(E)=100.978 E(BOND)=293.759 E(ANGL)=402.621 | | E(IMPR)=133.061 E(VDW )=16.718 E(CDIH)=33.008 E(NOE )=32.787 | ------------------------------------------------------------------------------- --------------- step= 6650 at 33.25000 ps -------------------------------- | E(kin)+E(total)=1712.764 E(kin)=791.617 temperature=987.261 | | Etotal =921.147 grad(E)=102.670 E(BOND)=245.521 E(ANGL)=474.228 | | E(IMPR)=122.801 E(VDW )=15.280 E(CDIH)=39.494 E(NOE )=23.823 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } EVALUATE: symbol $FINAL_T set to 100.0000 (real) X-PLOR> evaluate ($tempstep = 50) { K } EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 18.0000 (real) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 833.000 (real) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) EVALUATE: symbol $INI_RAD set to 0.900000 (real) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $init_t) EVALUATE: symbol $BATH set to 1000.000 (real) X-PLOR> evaluate ($k_vdw = $ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.49145 (real) X-PLOR> evaluate ($radius= $ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.989922 (real) X-PLOR> X-PLOR> evaluate ($i_cool = 0) EVALUATE: symbol $I_COOL set to 0.00000 (real) X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.000000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3173.975 E(kin)=792.935 temperature=988.904 | | Etotal =2381.041 grad(E)=127.457 E(BOND)=312.110 E(ANGL)=425.893 | | E(IMPR)=106.447 E(VDW )=9.770 E(CDIH)=1512.049 E(NOE )=14.770 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1557.122 E(kin)=784.866 temperature=978.841 | | Etotal =772.256 grad(E)=76.782 E(BOND)=188.905 E(ANGL)=346.947 | | E(IMPR)=103.293 E(VDW )=15.246 E(CDIH)=52.377 E(NOE )=65.488 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03036 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1562.471 E(kin)=784.866 temperature=978.841 | | Etotal =777.605 grad(E)=76.783 E(BOND)=188.905 E(ANGL)=346.947 | | E(IMPR)=103.293 E(VDW )=20.596 E(CDIH)=52.377 E(NOE )=65.488 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1452.321 E(kin)=687.083 temperature=856.892 | | Etotal =765.238 grad(E)=72.610 E(BOND)=183.708 E(ANGL)=377.832 | | E(IMPR)=84.768 E(VDW )=7.812 E(CDIH)=34.248 E(NOE )=76.870 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952102 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1454.649 E(kin)=687.083 temperature=856.892 | | Etotal =767.566 grad(E)=72.613 E(BOND)=183.708 E(ANGL)=377.832 | | E(IMPR)=84.768 E(VDW )=10.140 E(CDIH)=34.248 E(NOE )=76.870 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1388.261 E(kin)=678.016 temperature=845.584 | | Etotal =710.245 grad(E)=73.998 E(BOND)=197.904 E(ANGL)=328.805 | | E(IMPR)=76.201 E(VDW )=14.678 E(CDIH)=56.514 E(NOE )=36.143 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994805 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1392.983 E(kin)=678.016 temperature=845.584 | | Etotal =714.967 grad(E)=73.999 E(BOND)=197.904 E(ANGL)=328.805 | | E(IMPR)=76.201 E(VDW )=19.401 E(CDIH)=56.514 E(NOE )=36.143 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1361.131 E(kin)=658.317 temperature=821.017 | | Etotal =702.814 grad(E)=77.746 E(BOND)=180.503 E(ANGL)=320.916 | | E(IMPR)=91.088 E(VDW )=33.621 E(CDIH)=34.323 E(NOE )=42.363 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02627 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1373.040 E(kin)=658.317 temperature=821.017 | | Etotal =714.723 grad(E)=77.746 E(BOND)=180.503 E(ANGL)=320.916 | | E(IMPR)=91.088 E(VDW )=45.530 E(CDIH)=34.323 E(NOE )=42.363 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1301.608 E(kin)=611.474 temperature=762.596 | | Etotal =690.134 grad(E)=79.455 E(BOND)=199.834 E(ANGL)=289.712 | | E(IMPR)=89.236 E(VDW )=22.292 E(CDIH)=9.512 E(NOE )=79.549 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01680 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1308.521 E(kin)=611.474 temperature=762.596 | | Etotal =697.048 grad(E)=79.463 E(BOND)=199.834 E(ANGL)=289.712 | | E(IMPR)=89.236 E(VDW )=29.206 E(CDIH)=9.512 E(NOE )=79.549 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1215.646 E(kin)=588.302 temperature=733.698 | | Etotal =627.344 grad(E)=69.899 E(BOND)=191.367 E(ANGL)=255.661 | | E(IMPR)=49.882 E(VDW )=38.170 E(CDIH)=23.641 E(NOE )=68.623 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04814 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1228.465 E(kin)=588.302 temperature=733.698 | | Etotal =640.163 grad(E)=69.912 E(BOND)=191.367 E(ANGL)=255.661 | | E(IMPR)=49.882 E(VDW )=50.989 E(CDIH)=23.641 E(NOE )=68.623 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1153.314 E(kin)=534.892 temperature=667.088 | | Etotal =618.422 grad(E)=73.339 E(BOND)=179.958 E(ANGL)=272.593 | | E(IMPR)=56.322 E(VDW )=31.972 E(CDIH)=14.153 E(NOE )=63.423 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02629 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1162.629 E(kin)=534.892 temperature=667.088 | | Etotal =627.737 grad(E)=73.347 E(BOND)=179.958 E(ANGL)=272.593 | | E(IMPR)=56.322 E(VDW )=41.286 E(CDIH)=14.153 E(NOE )=63.423 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=1038.497 E(kin)=470.204 temperature=586.413 | | Etotal =568.293 grad(E)=68.833 E(BOND)=143.134 E(ANGL)=249.375 | | E(IMPR)=55.879 E(VDW )=26.613 E(CDIH)=31.131 E(NOE )=62.161 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977355 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1045.669 E(kin)=470.204 temperature=586.413 | | Etotal =575.465 grad(E)=68.839 E(BOND)=143.134 E(ANGL)=249.375 | | E(IMPR)=55.879 E(VDW )=33.785 E(CDIH)=31.131 E(NOE )=62.161 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=988.287 E(kin)=449.606 temperature=560.724 | | Etotal =538.681 grad(E)=70.335 E(BOND)=141.880 E(ANGL)=225.698 | | E(IMPR)=69.591 E(VDW )=31.146 E(CDIH)=27.637 E(NOE )=42.730 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01950 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.00000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=996.877 E(kin)=449.606 temperature=560.724 | | Etotal =547.271 grad(E)=70.350 E(BOND)=141.880 E(ANGL)=225.698 | | E(IMPR)=69.591 E(VDW )=39.736 E(CDIH)=27.637 E(NOE )=42.730 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=911.449 E(kin)=403.577 temperature=503.320 | | Etotal =507.872 grad(E)=64.310 E(BOND)=124.314 E(ANGL)=227.353 | | E(IMPR)=43.738 E(VDW )=28.046 E(CDIH)=17.256 E(NOE )=67.165 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00664 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=917.334 E(kin)=403.577 temperature=503.320 | | Etotal =513.757 grad(E)=64.334 E(BOND)=124.314 E(ANGL)=227.353 | | E(IMPR)=43.738 E(VDW )=33.931 E(CDIH)=17.256 E(NOE )=67.165 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=855.918 E(kin)=376.485 temperature=469.532 | | Etotal =479.432 grad(E)=66.818 E(BOND)=114.584 E(ANGL)=202.311 | | E(IMPR)=65.113 E(VDW )=31.976 E(CDIH)=21.497 E(NOE )=43.951 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04340 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=862.589 E(kin)=376.485 temperature=469.532 | | Etotal =486.104 grad(E)=66.841 E(BOND)=114.584 E(ANGL)=202.311 | | E(IMPR)=65.113 E(VDW )=38.647 E(CDIH)=21.497 E(NOE )=43.951 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=753.045 E(kin)=318.056 temperature=396.662 | | Etotal =434.989 grad(E)=59.928 E(BOND)=110.667 E(ANGL)=184.981 | | E(IMPR)=42.563 E(VDW )=25.480 E(CDIH)=18.250 E(NOE )=53.048 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991654 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=757.203 E(kin)=318.056 temperature=396.662 | | Etotal =439.147 grad(E)=59.963 E(BOND)=110.667 E(ANGL)=184.981 | | E(IMPR)=42.563 E(VDW )=29.638 E(CDIH)=18.250 E(NOE )=53.048 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=673.924 E(kin)=271.937 temperature=339.145 | | Etotal =401.987 grad(E)=58.140 E(BOND)=97.969 E(ANGL)=157.961 | | E(IMPR)=45.489 E(VDW )=22.311 E(CDIH)=22.823 E(NOE )=55.435 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968986 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=677.328 E(kin)=271.937 temperature=339.145 | | Etotal =405.391 grad(E)=58.132 E(BOND)=97.969 E(ANGL)=157.961 | | E(IMPR)=45.489 E(VDW )=25.715 E(CDIH)=22.823 E(NOE )=55.435 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=585.269 E(kin)=241.510 temperature=301.198 | | Etotal =343.759 grad(E)=51.364 E(BOND)=77.655 E(ANGL)=136.606 | | E(IMPR)=33.090 E(VDW )=16.776 E(CDIH)=15.755 E(NOE )=63.878 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00399 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=586.041 E(kin)=241.510 temperature=301.198 | | Etotal =344.531 grad(E)=51.368 E(BOND)=77.655 E(ANGL)=136.606 | | E(IMPR)=33.090 E(VDW )=17.547 E(CDIH)=15.755 E(NOE )=63.878 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=510.922 E(kin)=204.658 temperature=255.238 | | Etotal =306.264 grad(E)=51.051 E(BOND)=77.141 E(ANGL)=109.431 | | E(IMPR)=27.073 E(VDW )=12.714 E(CDIH)=7.979 E(NOE )=71.925 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02095 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : 0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : -0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=510.757 E(kin)=204.658 temperature=255.238 | | Etotal =306.099 grad(E)=51.071 E(BOND)=77.141 E(ANGL)=109.431 | | E(IMPR)=27.073 E(VDW )=12.550 E(CDIH)=7.979 E(NOE )=71.925 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=437.241 E(kin)=160.812 temperature=200.556 | | Etotal =276.429 grad(E)=46.941 E(BOND)=62.830 E(ANGL)=96.164 | | E(IMPR)=31.537 E(VDW )=15.168 E(CDIH)=15.598 E(NOE )=55.131 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00278 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=437.431 E(kin)=160.812 temperature=200.556 | | Etotal =276.618 grad(E)=46.949 E(BOND)=62.830 E(ANGL)=96.164 | | E(IMPR)=31.537 E(VDW )=15.358 E(CDIH)=15.598 E(NOE )=55.131 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=343.702 E(kin)=118.975 temperature=148.379 | | Etotal =224.727 grad(E)=39.053 E(BOND)=43.690 E(ANGL)=76.723 | | E(IMPR)=24.647 E(VDW )=6.085 E(CDIH)=16.280 E(NOE )=57.301 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989192 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) EVALUATE: symbol $BATH set to 100.0000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 CONS> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=0.005 iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 807 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : -0.00000 -0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=342.219 E(kin)=118.975 temperature=148.379 | | Etotal =223.245 grad(E)=39.049 E(BOND)=43.690 E(ANGL)=76.723 | | E(IMPR)=24.647 E(VDW )=4.603 E(CDIH)=16.280 E(NOE )=57.301 | ------------------------------------------------------------------------------- --------------- step= 833 at 4.16500 ps -------------------------------- | E(kin)+E(total)=263.118 E(kin)=80.232 temperature=100.061 | | Etotal =182.886 grad(E)=32.821 E(BOND)=30.476 E(ANGL)=60.723 | | E(IMPR)=15.046 E(VDW )=4.084 E(CDIH)=10.490 E(NOE )=62.067 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.50041 0.51559 0.50584 velocity [A/ps] : -0.00000 -0.00000 -0.00000 ang. mom. [amu A/ps] : 0.00000 -0.00000 -0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00061 (real) X-PLOR> if ($critical > 10. ) then NEXTCD: condition evaluated as false X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end SELRPN: 269 atoms have been selected out of 269 SELRPN: 269 atoms have been selected out of 269 X-PLOR> parameter PARRDR> nbonds NBDSET> repel=0.80 NBDSET> rexp=2 irexp=2 rcon=1. NBDSET> nbxmod=3 NBDSET> wmin=0.01 NBDSET> cutnb=6.0 ctonnb=2.99 ctofnb=3. NBDSET> tolerance=1.5 NBDSET> end PARRDR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end POWELL: number of degrees of freedom= 807 MAKINB: mode 3 found 872 exclusions, 0 interactions(1-4) and 872 GB exclusions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =129.622 grad(E)=3.081 E(BOND)=5.066 E(ANGL)=23.611 | | E(IMPR)=3.686 E(VDW )=26.876 E(CDIH)=10.854 E(NOE )=59.529 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =124.654 grad(E)=1.946 E(BOND)=3.978 E(ANGL)=22.376 | | E(IMPR)=3.383 E(VDW )=23.267 E(CDIH)=11.555 E(NOE )=60.095 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= -0.0000 ----------------------- | Etotal =122.257 grad(E)=1.622 E(BOND)=4.072 E(ANGL)=22.853 | | E(IMPR)=3.253 E(VDW )=20.814 E(CDIH)=11.805 E(NOE )=59.459 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =120.327 grad(E)=1.241 E(BOND)=3.762 E(ANGL)=22.150 | | E(IMPR)=2.843 E(VDW )=19.604 E(CDIH)=11.463 E(NOE )=60.505 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =118.986 grad(E)=1.189 E(BOND)=3.805 E(ANGL)=21.422 | | E(IMPR)=2.786 E(VDW )=19.217 E(CDIH)=10.926 E(NOE )=60.828 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =117.985 grad(E)=1.030 E(BOND)=3.967 E(ANGL)=20.943 | | E(IMPR)=3.030 E(VDW )=18.589 E(CDIH)=10.764 E(NOE )=60.692 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= -0.0000 ----------------------- | Etotal =117.476 grad(E)=0.758 E(BOND)=3.641 E(ANGL)=20.572 | | E(IMPR)=2.898 E(VDW )=18.620 E(CDIH)=10.484 E(NOE )=61.261 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =117.029 grad(E)=0.840 E(BOND)=3.568 E(ANGL)=20.368 | | E(IMPR)=2.819 E(VDW )=18.326 E(CDIH)=10.203 E(NOE )=61.745 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =116.641 grad(E)=0.750 E(BOND)=3.606 E(ANGL)=20.633 | | E(IMPR)=2.836 E(VDW )=17.748 E(CDIH)=10.084 E(NOE )=61.734 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =116.275 grad(E)=0.993 E(BOND)=3.576 E(ANGL)=20.687 | | E(IMPR)=2.820 E(VDW )=17.149 E(CDIH)=9.956 E(NOE )=62.087 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= -0.0000 ----------------------- | Etotal =115.982 grad(E)=0.595 E(BOND)=3.643 E(ANGL)=20.270 | | E(IMPR)=2.791 E(VDW )=17.337 E(CDIH)=9.899 E(NOE )=62.043 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =115.699 grad(E)=0.601 E(BOND)=3.623 E(ANGL)=20.041 | | E(IMPR)=2.765 E(VDW )=17.157 E(CDIH)=10.024 E(NOE )=62.089 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =115.427 grad(E)=0.638 E(BOND)=3.589 E(ANGL)=20.079 | | E(IMPR)=2.775 E(VDW )=17.035 E(CDIH)=9.937 E(NOE )=62.011 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =115.131 grad(E)=0.700 E(BOND)=3.588 E(ANGL)=20.364 | | E(IMPR)=2.744 E(VDW )=16.539 E(CDIH)=9.928 E(NOE )=61.967 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =114.880 grad(E)=0.562 E(BOND)=3.630 E(ANGL)=20.186 | | E(IMPR)=2.768 E(VDW )=16.352 E(CDIH)=10.019 E(NOE )=61.925 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =114.570 grad(E)=0.612 E(BOND)=3.676 E(ANGL)=19.784 | | E(IMPR)=2.841 E(VDW )=16.495 E(CDIH)=10.235 E(NOE )=61.539 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =114.300 grad(E)=0.613 E(BOND)=3.772 E(ANGL)=19.766 | | E(IMPR)=2.860 E(VDW )=16.381 E(CDIH)=10.301 E(NOE )=61.220 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =113.980 grad(E)=0.915 E(BOND)=3.605 E(ANGL)=19.643 | | E(IMPR)=2.871 E(VDW )=16.384 E(CDIH)=10.014 E(NOE )=61.463 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =113.601 grad(E)=0.713 E(BOND)=3.474 E(ANGL)=19.755 | | E(IMPR)=2.908 E(VDW )=16.156 E(CDIH)=9.877 E(NOE )=61.431 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =113.206 grad(E)=0.614 E(BOND)=3.522 E(ANGL)=20.010 | | E(IMPR)=3.104 E(VDW )=15.895 E(CDIH)=9.673 E(NOE )=61.002 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =112.999 grad(E)=0.411 E(BOND)=3.617 E(ANGL)=20.046 | | E(IMPR)=3.075 E(VDW )=15.799 E(CDIH)=9.475 E(NOE )=60.987 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0002 ----------------------- | Etotal =112.837 grad(E)=0.461 E(BOND)=3.617 E(ANGL)=20.147 | | E(IMPR)=3.107 E(VDW )=15.800 E(CDIH)=9.328 E(NOE )=60.837 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= -0.0000 ----------------------- | Etotal =112.706 grad(E)=0.389 E(BOND)=3.693 E(ANGL)=20.208 | | E(IMPR)=3.131 E(VDW )=15.584 E(CDIH)=9.319 E(NOE )=60.771 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0002 ----------------------- | Etotal =112.589 grad(E)=0.412 E(BOND)=3.615 E(ANGL)=20.328 | | E(IMPR)=3.106 E(VDW )=15.387 E(CDIH)=9.185 E(NOE )=60.967 | ------------------------------------------------------------------------------- --------------- cycle= 625 ------ stepsize= 0.0000 ----------------------- | Etotal =112.509 grad(E)=0.312 E(BOND)=3.514 E(ANGL)=20.318 | | E(IMPR)=3.037 E(VDW )=15.414 E(CDIH)=9.109 E(NOE )=61.117 | ------------------------------------------------------------------------------- --------------- cycle= 650 ------ stepsize= 0.0001 ----------------------- | Etotal =112.419 grad(E)=0.268 E(BOND)=3.536 E(ANGL)=20.191 | | E(IMPR)=2.951 E(VDW )=15.496 E(CDIH)=9.134 E(NOE )=61.111 | ------------------------------------------------------------------------------- --------------- cycle= 675 ------ stepsize= 0.0000 ----------------------- | Etotal =112.346 grad(E)=0.327 E(BOND)=3.578 E(ANGL)=19.978 | | E(IMPR)=2.914 E(VDW )=15.446 E(CDIH)=9.208 E(NOE )=61.222 | ------------------------------------------------------------------------------- --------------- cycle= 700 ------ stepsize= 0.0002 ----------------------- | Etotal =112.255 grad(E)=0.338 E(BOND)=3.569 E(ANGL)=19.862 | | E(IMPR)=2.943 E(VDW )=15.422 E(CDIH)=9.279 E(NOE )=61.180 | ------------------------------------------------------------------------------- --------------- cycle= 725 ------ stepsize= 0.0001 ----------------------- | Etotal =112.159 grad(E)=0.323 E(BOND)=3.514 E(ANGL)=19.891 | | E(IMPR)=2.873 E(VDW )=15.393 E(CDIH)=9.290 E(NOE )=61.199 | ------------------------------------------------------------------------------- --------------- cycle= 750 ------ stepsize= 0.0002 ----------------------- | Etotal =112.072 grad(E)=0.288 E(BOND)=3.476 E(ANGL)=20.011 | | E(IMPR)=2.850 E(VDW )=15.265 E(CDIH)=9.234 E(NOE )=61.236 | ------------------------------------------------------------------------------- --------------- cycle= 775 ------ stepsize= -0.0000 ----------------------- | Etotal =112.013 grad(E)=0.274 E(BOND)=3.473 E(ANGL)=20.027 | | E(IMPR)=2.866 E(VDW )=15.378 E(CDIH)=9.226 E(NOE )=61.043 | ------------------------------------------------------------------------------- --------------- cycle= 800 ------ stepsize= 0.0002 ----------------------- | Etotal =111.960 grad(E)=0.243 E(BOND)=3.519 E(ANGL)=20.043 | | E(IMPR)=2.923 E(VDW )=15.392 E(CDIH)=9.277 E(NOE )=60.807 | ------------------------------------------------------------------------------- --------------- cycle= 825 ------ stepsize= 0.0001 ----------------------- | Etotal =111.923 grad(E)=0.208 E(BOND)=3.469 E(ANGL)=20.094 | | E(IMPR)=2.947 E(VDW )=15.353 E(CDIH)=9.433 E(NOE )=60.625 | ------------------------------------------------------------------------------- --------------- cycle= 850 ------ stepsize= 0.0002 ----------------------- | Etotal =111.890 grad(E)=0.169 E(BOND)=3.428 E(ANGL)=20.071 | | E(IMPR)=2.988 E(VDW )=15.297 E(CDIH)=9.582 E(NOE )=60.525 | ------------------------------------------------------------------------------- --------------- cycle= 875 ------ stepsize= -0.0000 ----------------------- | Etotal =111.863 grad(E)=0.184 E(BOND)=3.419 E(ANGL)=20.084 | | E(IMPR)=2.992 E(VDW )=15.201 E(CDIH)=9.621 E(NOE )=60.546 | ------------------------------------------------------------------------------- --------------- cycle= 900 ------ stepsize= 0.0002 ----------------------- | Etotal =111.823 grad(E)=0.217 E(BOND)=3.441 E(ANGL)=20.136 | | E(IMPR)=3.012 E(VDW )=15.066 E(CDIH)=9.658 E(NOE )=60.510 | ------------------------------------------------------------------------------- --------------- cycle= 925 ------ stepsize= -0.0000 ----------------------- | Etotal =111.780 grad(E)=0.275 E(BOND)=3.499 E(ANGL)=20.269 | | E(IMPR)=3.030 E(VDW )=14.984 E(CDIH)=9.766 E(NOE )=60.233 | ------------------------------------------------------------------------------- --------------- cycle= 950 ------ stepsize= 0.0002 ----------------------- | Etotal =111.727 grad(E)=0.230 E(BOND)=3.533 E(ANGL)=20.307 | | E(IMPR)=3.033 E(VDW )=14.883 E(CDIH)=9.883 E(NOE )=60.088 | ------------------------------------------------------------------------------- --------------- cycle= 975 ------ stepsize= 0.0000 ----------------------- | Etotal =111.665 grad(E)=0.261 E(BOND)=3.452 E(ANGL)=20.199 | | E(IMPR)=3.053 E(VDW )=14.829 E(CDIH)=10.040 E(NOE )=60.092 | ------------------------------------------------------------------------------- --------------- cycle= 1000 ------ stepsize= 0.0002 ----------------------- | Etotal =111.594 grad(E)=0.366 E(BOND)=3.431 E(ANGL)=20.111 | | E(IMPR)=3.024 E(VDW )=14.746 E(CDIH)=10.096 E(NOE )=60.186 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=center POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 0.500 ASYMptote= 1.000 ========== spectrum 1 restraint 76 ========== set-i-atoms 8 LEU HN set-j-atoms 5 ILE HA R = 6.155 NOE= 5.00 (- 3.20/+ 0.00) Delta= -1.155 E(NOE)= 45.263 NOEPRI: RMS diff. = 0.088, #(violat.> 0.5)= 1 of 212 NOEs NOEPRI: RMS diff. class ALL = 0.088, #(viol.> 0.5)= 1 of 212 NOEs X-PLOR> evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.877680E-01 (real) X-PLOR> evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 1.000000 (real) X-PLOR> print threshold=5. cdih Total number of dihedral angle restraints= 24 overall scale = 200.0000 ======================================== 6 PRO C 7 SER N 7 SER CA 7 SER C Dihedral= -54.184 Energy= 0.011 C= 1.000 Equil= -70.065 Delta= -5.881 Range= 10.000 Exponent= 2 ======================================== 7 SER N 7 SER CA 7 SER C 8 LEU N Dihedral= -11.383 Energy= 0.033 C= 1.000 Equil= -31.762 Delta= -10.379 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 24 Number of violations greater than 5.000: 2 RMS deviation= 2.628 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 2.62774 (real) X-PLOR> evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.004 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.355159E-02 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.516 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.515956 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.373 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.372587 (real) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "sa_stig_100.pdb" (string) X-PLOR> X-PLOR> write coordinates output =$filename end ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_100.pdb opened. X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($count=$count+1) X-PLOR> X-PLOR> coor swap end X-PLOR> coor copy end X-PLOR> X-PLOR> {* ============================================= Initial minimization.*} X-PLOR> restraints dihedral scale=5. end X-PLOR> noe asymptote * 0.1 end X-PLOR> parameter nbonds repel=1. end end X-PLOR> constraints interaction X-PLOR> (all) (all) weights * 1 vdw 0.002 end end X-PLOR> minimize powell nstep=50 drop=10. nprint=25 end X-PLOR> X-PLOR> X-PLOR> {* ======================================== High-temperature dynamics.*} X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1 angl 0.4 impr 0.1 vdw 0.002 end end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps * 2. / 3. ) ) X-PLOR> evaluate ($nstep2=int($high_steps * 1. / 3. ) ) X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 timestep=0.005 iasvel=maxwell firstt=$init_t X-PLOR> tcoupling=true tbath=$init_t nprint=50 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR> {* ============== Tilt the asymptote and increase weights on geometry.*} X-PLOR> noe asymptote * 1.0 end X-PLOR> X-PLOR> constraints interaction X-PLOR> (all) (all) weights * 1 vdw 0.002 end end X-PLOR> X-PLOR> {* Bring scaling factor for S-S bonds back *} X-PLOR> parameter X-PLOR> bonds ( name SG ) ( name SG ) 1000. TOKEN X-PLOR> angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN X-PLOR> end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep2 timestep=0.005 iasvel=current tcoupling=true X-PLOR> tbath=$init_t nprint=50 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> {* ================================================== Cool the system.*} X-PLOR> X-PLOR> restraints dihedral scale=200. end X-PLOR> X-PLOR> evaluate ($final_t = 100) { K } X-PLOR> evaluate ($tempstep = 50) { K } X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final_t)/$tempstep) X-PLOR> evaluate ($nstep = int($cool_steps/$ncycle)) X-PLOR> X-PLOR> evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.75) X-PLOR> evaluate ($ini_con= 0.003) evaluate ($fin_con= 4.0) X-PLOR> X-PLOR> evaluate ($bath = $init_t) X-PLOR> evaluate ($k_vdw = $ini_con) X-PLOR> evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) X-PLOR> evaluate ($radius= $ini_rad) X-PLOR> evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) X-PLOR> X-PLOR> evaluate ($i_cool = 0) X-PLOR> while ($i_cool < $ncycle) loop cool X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> X-PLOR> evaluate ($bath = $bath - $tempstep) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) X-PLOR> weights * 1. vdw $k_vdw end end X-PLOR> X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=0.005 iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> X-PLOR>{====>} {*Abort condition.*} X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10. ) then X-PLOR> display ****&&&& rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR> end loop cool X-PLOR> X-PLOR> {* ================================================= Final minimization.*} X-PLOR> X-PLOR> constraints interaction (all) (all) weights * 1. vdw 1. end end X-PLOR> parameter X-PLOR> nbonds X-PLOR> repel=0.80 X-PLOR> rexp=2 irexp=2 rcon=1. X-PLOR> nbxmod=3 X-PLOR> wmin=0.01 X-PLOR> cutnb=6.0 ctonnb=2.99 ctofnb=3. X-PLOR> tolerance=1.5 X-PLOR> end X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=1000 drop=10.0 nprint=25 end X-PLOR> X-PLOR> {* =================================== Write out the final structure(s).*} X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($rms_noe=$result) X-PLOR> evaluate ($violations_noe=$violations) X-PLOR> print threshold=5. cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($violations_cdih=$violations) X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> remarks =============================================================== X-PLOR> remarks overall,bonds,angles,improper,vdw,noe,cdih X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih X-PLOR> remarks =============================================================== X-PLOR> remarks bonds,angles,impropers,noe,cdih X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih X-PLOR> remarks =============================================================== X-PLOR> remarks noe, cdih X-PLOR> remarks violations.: $violations_noe, $violations_cdih X-PLOR> remarks =============================================================== X-PLOR> X-PLOR>{====>} {*Name(s) of the family of final structures.*} X-PLOR> evaluate ($filename="sa_stig_"+encode($count)+".pdb") X-PLOR> X-PLOR> write coordinates output =$filename end X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>stop HEAP: maximum use= 2679791 current use= 2159530 X-PLOR: total CPU time= 704.5200 s X-PLOR: entry time at 14:15:34 22-May-19 X-PLOR: exit time at 14:27:22 22-May-19
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